diff --git a/ChangeLog.md b/ChangeLog.md index f2aa55e..fdbece2 100644 --- a/ChangeLog.md +++ b/ChangeLog.md @@ -2,6 +2,17 @@ ## [Unreleased] +## [0.1.3.0] - 2020-03-27 +### Added +- Residue index in `Structure`. +- Atom input index in `Structure`. +- Bond restoring for PDB. +- Tests for PDB -> Model conversion. +### Changed +- GlobalID now 0-based in mae, PDB, and MMTF. +### Fixed +- A lot of things. + ## [0.1.2.10] - 2020-03-27 ### Added - Lenses for `Structure`. diff --git a/package.yaml b/package.yaml index f9a57b7..26fdb79 100644 --- a/package.yaml +++ b/package.yaml @@ -1,5 +1,5 @@ name: cobot-io -version: 0.1.2.10 +version: 0.1.3.0 github: "less-wrong/cobot-io" license: BSD3 category: Bio diff --git a/src/Bio/MAE.hs b/src/Bio/MAE.hs index 993cc2d..97f6ec2 100644 --- a/src/Bio/MAE.hs +++ b/src/Bio/MAE.hs @@ -1,5 +1,5 @@ -{-# LANGUAGE AllowAmbiguousTypes #-} -{-# LANGUAGE CPP #-} +{-# LANGUAGE AllowAmbiguousTypes #-} +{-# LANGUAGE CPP #-} {-# OPTIONS_GHC -fno-warn-orphans #-} module Bio.MAE @@ -8,13 +8,15 @@ module Bio.MAE , Table (..) , fromFile , fromText + , modelsFromMaeText + , modelsFromMaeFile , maeP ) where import Bio.MAE.Parser import Bio.MAE.Type (Block (..), FromMaeValue (..), Mae (..), MaeValue (..), Table (..)) -import Bio.Structure (Atom (..), Bond (..), Chain (..), +import Bio.Structure (Atom (..), Bond (..), Chain (..), Model (..), GlobalID (..), LocalID (..), Model (..), Residue (..), SecondaryStructure (..), @@ -50,6 +52,12 @@ fromFile f = liftIO (TIO.readFile f) >>= either fail pure . parseOnly maeP fromText :: Text -> Either Text Mae fromText = first T.pack . parseOnly maeP +modelsFromMaeFile :: (MonadIO m) => FilePath -> m (Either Text (Vector Model)) +modelsFromMaeFile = liftIO . fmap modelsFromMaeText . TIO.readFile + +modelsFromMaeText :: Text -> Either Text (Vector Model) +modelsFromMaeText maeText = modelsOf <$> fromText maeText + instance StructureModels Mae where modelsOf Mae{..} = V.fromList $ fmap blockToModel blocks where @@ -117,18 +125,23 @@ instance StructureModels Mae where groupedByResidues = toGroupsOn by group residues = V.fromList $ fmap groupToResidue groupedByResidues - by :: Int -> (Int, Text) - by i = (unsafeGetFromContents "i_m_residue_number" i, getFromContents defaultChainName "s_m_insertion_code" i) + by :: Int -> (Int, Char) + by i = (unsafeGetFromContents "i_m_residue_number" i, getFromContents defaultInsertionCode "s_m_insertion_code" i) defaultChainName :: Text defaultChainName = "A" + defaultInsertionCode :: Char + defaultInsertionCode = ' ' + groupToResidue :: [Int] -> Residue groupToResidue [] = error "Group that is result of List.groupBy can't be empty." - groupToResidue group@(h : _) = Residue name atoms (V.fromList localBonds) secondary chemCompType + groupToResidue group@(h : _) = Residue name residueNumber insertionCode atoms (V.fromList localBonds) secondary chemCompType where - name = stripQuotes $ unsafeGetFromContents "s_m_pdb_residue_name" h - atoms = V.fromList $ fmap indexToAtom group + name = stripQuotes $ unsafeGetFromContents "s_m_pdb_residue_name" h + residueNumber = unsafeGetFromContents "i_m_residue_number" h + insertionCode = unsafeGetFromContents "s_m_insertion_code" h + atoms = V.fromList $ fmap indexToAtom group localInds = [0 .. length group - 1] globalToLocal = M.fromList $ zip group localInds @@ -146,6 +159,7 @@ instance StructureModels Mae where indexToAtom :: Int -> Atom indexToAtom i = Atom (GlobalID i) + (i + 1) (stripQuotes $ getFromContentsI "s_m_pdb_atom_name") (elIndToElement M.! getFromContentsI "i_m_atomic_number") coords diff --git a/src/Bio/MAE/Type.hs b/src/Bio/MAE/Type.hs index 393868d..1099b34 100644 --- a/src/Bio/MAE/Type.hs +++ b/src/Bio/MAE/Type.hs @@ -9,6 +9,7 @@ module Bio.MAE.Type import Data.Map.Strict (Map) import Data.Maybe (fromJust) import Data.Text (Text) +import qualified Data.Text as T (head, null, dropAround) data Mae = Mae { version :: Text , blocks :: [Block] @@ -58,3 +59,11 @@ instance FromMaeValue Text where fromMaeValue :: MaeValue -> Maybe Text fromMaeValue (StringMaeValue t) = Just t fromMaeValue _ = Nothing + +instance FromMaeValue Char where + fromMaeValue :: MaeValue -> Maybe Char + fromMaeValue (StringMaeValue t) = Just $ if T.null t then ' ' else T.head $ stripQuotes t + fromMaeValue _ = Nothing + +stripQuotes :: Text -> Text +stripQuotes = T.dropAround (== '"') diff --git a/src/Bio/MMTF.hs b/src/Bio/MMTF.hs index 98b28cf..8f4766a 100644 --- a/src/Bio/MMTF.hs +++ b/src/Bio/MMTF.hs @@ -41,6 +41,7 @@ fetch pdbid = do let url = fromString $ "https://mmtf.rcsb.org/v1.0/full/" <> pd decode (getResponseBody resp) instance StructureModels MMTF where + -- TODO: add global bonds modelsOf m = l2v (flip Model empty . l2v <$> zipWith (zipWith Chain) chainNames chainResis) where chainsCnts = fromIntegral <$> toList (chainsPerModel (model m)) @@ -70,7 +71,8 @@ instance StructureModels MMTF where in (end, mkAtom <$> zip4 cl nl el ics) mkResidue :: (GroupType, SecondaryStructure, [Atom]) -> Residue - mkResidue (gt, ss, atoms') = Residue (gtGroupName gt) (l2v atoms') + -- TODO: support residue number here + mkResidue (gt, ss, atoms') = Residue (gtGroupName gt) (-1) ' ' (l2v atoms') (mkBonds (gtBondAtomList gt) (gtBondOrderList gt)) ss (gtChemCompType gt) @@ -87,13 +89,14 @@ instance StructureModels MMTF where z = zCoordList (atom m) o = occupancyList (atom m) b = bFactorList (atom m) - in Atom (GlobalID $ fromIntegral (i ! idx)) - n - e - (V3 (x ! idx) (y ! idx) (z ! idx)) - fc - (b ! idx) - (o ! idx) + in Atom (GlobalID idx) + (fromIntegral $ i ! idx) + n + e + (V3 (x ! idx) (y ! idx) (z ! idx)) + fc + (b ! idx) + (o ! idx) cutter :: [Int] -> [a] -> [[a]] cutter [] [] = [] diff --git a/src/Bio/PDB.hs b/src/Bio/PDB.hs index 5ba4d3a..e94b70c 100644 --- a/src/Bio/PDB.hs +++ b/src/Bio/PDB.hs @@ -1,61 +1,82 @@ {-# OPTIONS_GHC -fno-warn-orphans #-} module Bio.PDB - ( + ( modelsFromPDBText + , modelsFromPDBFile ) where -import qualified Bio.PDB.Type as PDB +import qualified Bio.PDB.Type as PDB +import Bio.PDB.Reader (fromTextPDB, PDBWarnings) +import Bio.PDB.BondRestoring (restoreModelGlobalBonds, restoreChainLocalBonds, residueID) +import Bio.PDB.Functions (groupChainByResidue) import Bio.Structure -import Control.Arrow ((&&&)) -import Data.Coerce (coerce) -import Data.Foldable (Foldable (..)) -import Data.Text as T (Text, singleton, unpack) -import qualified Data.Vector as V -import Linear.V3 (V3 (..)) +import Control.Arrow ((&&&)) +import Control.Monad.IO.Class (MonadIO, liftIO) + +import Data.Text as T (Text, singleton, unpack, strip) +import Data.Text.IO as TIO (readFile) +import Data.Map (Map) +import qualified Data.Map as M ((!), fromList) +import qualified Data.Vector as V +import Data.List (sort) +import Data.Maybe (fromMaybe) + +import Text.Read (readMaybe) + +import Linear.V3 (V3 (..)) instance StructureModels PDB.PDB where modelsOf PDB.PDB {..} = fmap mkModel models where mkModel :: PDB.Model -> Model - mkModel = flip Model V.empty . fmap mkChain - - mkChain :: PDB.Chain -> Chain - mkChain = uncurry Chain . (mkChainName &&& mkChainResidues) - - mkChainName :: PDB.Chain -> Text - mkChainName = T.singleton . PDB.atomChainID . safeFirstAtom - - mkChainResidues :: PDB.Chain -> V.Vector Residue - mkChainResidues = V.fromList . fmap mkResidue . flip groupByResidue [] . pure . toList - - -- can be rewritten with sortOn and groupBy - groupByResidue :: [[PDB.Atom]] -> [PDB.Atom] -> [[PDB.Atom]] - groupByResidue res [] = res - groupByResidue [] (x : xs) = groupByResidue [[x]] xs - groupByResidue res@(lastList : resultTail) (x : xs) - | (PDB.atomResSeq x, PDB.atomICode x) == (PDB.atomResSeq (head lastList), PDB.atomICode (head lastList)) - = groupByResidue ((x : lastList) : resultTail) xs - | otherwise = groupByResidue ([x] : res) xs - - safeFirstAtom :: V.Vector PDB.Atom -> PDB.Atom - safeFirstAtom arr | V.length arr > 0 = arr V.! 0 - | otherwise = error "Could not pick first atom" - - - mkResidue :: [PDB.Atom] -> Residue - mkResidue [] = error "Cound not make residue from empty list" - mkResidue atoms' = Residue (PDB.atomResName . head $ atoms') - (V.fromList $ mkAtom <$> atoms') - V.empty -- now we do not read bonds - Undefined -- now we do not read secondary structure - "" -- chemical component type?! - - - mkAtom :: PDB.Atom -> Atom - mkAtom PDB.Atom{..} = Atom (coerce atomSerial) - atomName - atomElement - (V3 atomX atomY atomZ) - (read $ T.unpack atomCharge) - atomTempFactor - atomOccupancy + mkModel model = Model (fmap mkChain model) (restoreModelGlobalBonds atomSerialToNilBasedIndex model) + where + atomSerialToNilBasedIndex :: Map Int Int + atomSerialToNilBasedIndex = M.fromList $ allModelAtomSerials `zip` [0..] + + allModelAtomSerials :: [Int] + allModelAtomSerials = sort . V.toList . fmap PDB.atomSerial . V.concat $ V.toList model + + mkChain :: PDB.Chain -> Chain + mkChain = uncurry Chain . (mkChainName &&& mkChainResidues) + + mkChainName :: PDB.Chain -> Text + mkChainName = T.singleton . PDB.atomChainID . safeFirstAtom + + mkChainResidues :: PDB.Chain -> V.Vector Residue + mkChainResidues chain = V.fromList . fmap (mkResidue (restoreChainLocalBonds chain)) $ groupChainByResidue chain + + safeFirstAtom :: V.Vector PDB.Atom -> PDB.Atom + safeFirstAtom arr | V.length arr > 0 = arr V.! 0 + | otherwise = error "Could not pick first atom" + + mkResidue :: Map Text (V.Vector (Bond LocalID)) -> [PDB.Atom] -> Residue + mkResidue _ [] = error "Cound not make residue from empty list" + mkResidue localBondsMap atoms' = Residue (T.strip $ PDB.atomResName firstResidueAtom) + (PDB.atomResSeq firstResidueAtom) + (PDB.atomICode firstResidueAtom) + (V.fromList $ mkAtom <$> atoms') + (localBondsMap M.! residueID firstResidueAtom) + Undefined -- now we do not read secondary structure + "" -- chemical component type?! + where + firstResidueAtom = head atoms' + + mkAtom :: PDB.Atom -> Atom + mkAtom PDB.Atom{..} = Atom (GlobalID $ atomSerialToNilBasedIndex M.! atomSerial) + atomSerial + (T.strip atomName) + atomElement + (V3 atomX atomY atomZ) + (fromMaybe 0 . readMaybe $ T.unpack atomCharge) + atomTempFactor + atomOccupancy + +modelsFromPDBFile :: (MonadIO m) => FilePath -> m (Either Text ([PDBWarnings], V.Vector Model)) +modelsFromPDBFile = liftIO . fmap modelsFromPDBText . TIO.readFile + +modelsFromPDBText :: Text -> Either Text ([PDBWarnings], V.Vector Model) +modelsFromPDBText pdbText = do + (warnings, parsedPDB) <- fromTextPDB pdbText + let models = modelsOf parsedPDB + pure (warnings, models) diff --git a/src/Bio/PDB/BondRestoring.hs b/src/Bio/PDB/BondRestoring.hs new file mode 100644 index 0000000..de71e3c --- /dev/null +++ b/src/Bio/PDB/BondRestoring.hs @@ -0,0 +1,196 @@ +{-# LANGUAGE OverloadedStrings #-} +{-# LANGUAGE TupleSections #-} + +module Bio.PDB.BondRestoring + ( restoreModelGlobalBonds + , restoreModelLocalBonds + , restoreChainLocalBonds + , residueID + ) where + +import qualified Bio.PDB.Type as PDB (Atom(..)) +import Bio.PDB.Functions (groupChainByResidue) +import Bio.Structure (Bond (..), GlobalID (..), LocalID (..)) + +import Data.Vector (Vector) +import qualified Data.Vector as V (fromList, toList) +import Data.List (find, sort) +import Data.Text (Text) +import qualified Data.Text as T (strip, pack, unpack) +import Data.Map.Strict (Map, (!?), (!)) +import qualified Data.Map.Strict as M (fromList) +import Data.Maybe (catMaybes) + +import Linear.Metric (distance) +import Linear.V3 (V3(..)) + +import Control.Monad (guard) + +residueID :: PDB.Atom -> Text +residueID PDB.Atom{..} = T.pack (show atomChainID) <> T.pack (show atomResSeq) <> T.pack (show atomICode) + +restoreModelLocalBonds :: Vector (Vector PDB.Atom) -> Map Text (Vector (Bond LocalID)) +restoreModelLocalBonds = M.fromList . concatMap restoreChainLocalBonds' + +restoreChainLocalBonds :: Vector PDB.Atom -> Map Text (Vector (Bond LocalID)) +restoreChainLocalBonds = M.fromList . restoreChainLocalBonds' + +restoreChainLocalBonds' :: Vector PDB.Atom -> [(Text, Vector (Bond LocalID))] +restoreChainLocalBonds' chainAtoms = residueIDToLocalBonds + where + residueIDToLocalBonds :: [(Text, Vector (Bond LocalID))] + residueIDToLocalBonds = do + (residueAtoms, residueBonds) <- zip chainAtomsGroupedByResidue intraResidueGlobalBonds + let localBonds = V.fromList $ convertGlobalsToLocals residueAtoms residueBonds + let _residueID = residueID $ head residueAtoms + pure (_residueID, localBonds) + + intraResidueGlobalBonds :: [[Bond GlobalID]] + intraResidueGlobalBonds = fmap restoreIntraResidueBonds chainAtomsGroupedByResidue + + chainAtomsGroupedByResidue :: [[PDB.Atom]] + chainAtomsGroupedByResidue = groupChainByResidue chainAtoms + + convertGlobalsToLocals :: [PDB.Atom] -> [Bond GlobalID] -> [Bond LocalID] + convertGlobalsToLocals residueAtoms = map convertGlobalToLocal + where + convertGlobalToLocal :: Bond GlobalID -> Bond LocalID + convertGlobalToLocal (Bond (GlobalID from) (GlobalID to) order) = + Bond (LocalID $ globalToLocalIdxMap ! from) (LocalID $ globalToLocalIdxMap ! to) order + + globalToLocalIdxMap :: Map Int Int + globalToLocalIdxMap = M.fromList $ zip sortedGlobalIndices [0..] + + sortedGlobalIndices :: [Int] + sortedGlobalIndices = map PDB.atomSerial $ sort residueAtoms + + +restoreModelGlobalBonds :: Map Int Int -> Vector (Vector PDB.Atom) -> Vector (Bond GlobalID) +restoreModelGlobalBonds atomSerialToNilBasedIndex chains = convertGlobalIDs atomSerialToNilBasedIndex . V.fromList $ _intraResidueBonds ++ peptideBonds ++ disulfideBonds + where + convertGlobalIDs :: Map Int Int -> Vector (Bond GlobalID) -> Vector (Bond GlobalID) + convertGlobalIDs mapping = reindexBonds (\(GlobalID v) -> GlobalID $ mapping ! v) + + reindexBonds :: (a -> a) -> Vector (Bond a) -> Vector (Bond a) + reindexBonds convertID = fmap (\(Bond from to order) -> Bond (convertID from) (convertID to) order) + + chainAtomsGroupedByResidue :: Vector [[PDB.Atom]] + chainAtomsGroupedByResidue = fmap groupChainByResidue chains + + _intraResidueBonds :: [Bond GlobalID] + _intraResidueBonds = concatMap restoreChainIntraResidueBonds chainAtomsGroupedByResidue + + peptideBonds :: [Bond GlobalID] + peptideBonds = concatMap restoreChainPeptideBonds chainAtomsGroupedByResidue + + disulfideBonds :: [Bond GlobalID] + disulfideBonds = restoreDisulfideBonds . concat $ V.toList chainAtomsGroupedByResidue + +restoreDisulfideBonds :: [[PDB.Atom]] -> [Bond GlobalID] +restoreDisulfideBonds atomsGroupedByResidue = do + atom1 <- cystineSulfur + atom2 <- cystineSulfur + guard (PDB.atomSerial atom1 < PDB.atomSerial atom2) + guard $ distance (coords atom1) (coords atom2) < sulfidicBondMaxLength + pure $ Bond (GlobalID $ PDB.atomSerial atom1) (GlobalID $ PDB.atomSerial atom2) 1 + where + cystineSulfur :: [PDB.Atom] + cystineSulfur = filter (("SG" ==) . T.strip . PDB.atomName) $ concat cystines + cystines :: [[PDB.Atom]] + cystines = filter cystinePredicate atomsGroupedByResidue + cystinePredicate :: [PDB.Atom] -> Bool + cystinePredicate residue = any (("SG" ==) . T.strip . PDB.atomName) residue && all (("HG" /=) . T.strip . PDB.atomName) residue + coords :: PDB.Atom -> V3 Float + coords PDB.Atom{..} = V3 atomX atomY atomZ + +sulfidicBondMaxLength :: Float +sulfidicBondMaxLength = 2.56 + +restoreChainPeptideBonds :: [[PDB.Atom]] -> [Bond GlobalID] +restoreChainPeptideBonds atomsGroupedByResidue = restoreChainPeptideBonds' atomsGroupedByResidue [] + where + restoreChainPeptideBonds' :: [[PDB.Atom]] -> [Bond GlobalID] -> [Bond GlobalID] + restoreChainPeptideBonds' [] acc = acc + restoreChainPeptideBonds' [_] acc = acc + restoreChainPeptideBonds' (residue1:residue2:residues) acc = + restoreChainPeptideBonds' (residue2:residues) (constructBond residue1 residue2 : acc) + + constructBond :: [PDB.Atom] -> [PDB.Atom] -> Bond GlobalID + constructBond residue1 residue2 = Bond (GlobalID $ getAtomIndex residue1 "C") (GlobalID $ getAtomIndex residue2 "N") 1 + + getAtomIndex :: [PDB.Atom] -> Text -> Int + getAtomIndex atoms atomNameToFind = case find ((atomNameToFind ==) . T.strip . PDB.atomName) atoms of + Just PDB.Atom{..} -> atomSerial + Nothing -> error ("Atom with name " ++ T.unpack atomNameToFind ++ " wasn't found in residue " ++ residueId atoms ++ ", chain: " ++ chainId atoms) + residueId :: [PDB.Atom] -> String + residueId [] = error "cobot-io: it's impossible to form a residue ID on a residue with no atoms" + residueId (PDB.Atom{..}:_) = T.unpack atomResName ++ show atomResSeq ++ show atomICode + + chainId :: [PDB.Atom] -> String + chainId [] = error "cobot-io: it's impossible to get a chain ID on a chain with no atoms" + chainId (PDB.Atom{..}:_) = show atomChainID + + +restoreChainIntraResidueBonds :: [[PDB.Atom]] -> [Bond GlobalID] +restoreChainIntraResidueBonds = concatMap restoreIntraResidueBonds + +restoreIntraResidueBonds :: [PDB.Atom] -> [Bond GlobalID] +restoreIntraResidueBonds residueAtoms = catMaybes $ constructBond <$> residueBonds + where + -- TODO: support bond order somehow + constructBond :: (Text, Text) -> Maybe (Bond GlobalID) + constructBond (fromAtomName, toAtomName) = Bond <$> constructGlobalID fromAtomName <*> constructGlobalID toAtomName <*> Just 1 + + constructGlobalID :: Text -> Maybe GlobalID + constructGlobalID atomName = GlobalID <$> atomNameToIndex !? atomName + + atomNameToIndex :: Map Text Int + atomNameToIndex = M.fromList $ (\PDB.Atom{..} -> (T.strip atomName, atomSerial)) <$> residueAtoms + + residueBonds :: [(Text, Text)] + residueBonds = intraResidueBonds . T.strip . PDB.atomResName $ head residueAtoms + +intraResidueBonds :: Text -> [(Text, Text)] +intraResidueBonds "NMA" = [("CA", "N")] +intraResidueBonds "ACE" = [("C", "O"), ("C", "CH3")] +intraResidueBonds residueName = backboneBonds ++ caCbBonds residueName ++ sideChainBonds residueName + +backboneBonds :: [(Text, Text)] +backboneBonds = [("N", "CA"), ("CA", "C"), ("C", "O"), ("N", "H")] ++ [("C","OXT"), ("C","HXT")] ++ bwhMany [("N", ["H1", "H2", "H3"])] + +caCbBonds :: Text -> [(Text, Text)] +caCbBonds aminoacid = case aminoacid of + "GLY" -> bwhMany [("CA", ["HA2", "HA3"])] + _ -> [("CA", "CB"), ("CA", "HA")] + +sideChainBonds :: Text -> [(Text, Text)] +sideChainBonds "ALA" = bwhMany [("CB", ["HB1", "HB2", "HB3"])] +sideChainBonds "ARG" = [("CB", "CG"), ("CG", "CD"), ("CD", "NE"), ("NE", "CZ"), ("CZ", "NH2"), ("CZ", "NH1")] ++ bwhMany[("CB", ["HB3", "HB2"]), ("CG", ["HG3", "HG2"]), ("CD", ["HD3", "HD2"]), ("NE", ["HE"]), ("NH1", ["HH12", "HH11"]), ("NH2", ["HH22", "HH21"])] +sideChainBonds "ASN" = [("CB", "CG"), ("CG", "OD1"), ("CG", "ND2")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("ND2", ["HD22", "HD21"])] +sideChainBonds "ASP" = [("CB", "CG"), ("CG", "OD1"), ("CG", "OD2")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("OD2", ["HD2"])] +sideChainBonds "CYS" = [("CB", "SG")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("SG", ["HG"])] +sideChainBonds "GLN" = [("CB", "CG"), ("CG", "CD"), ("CD", "OE1"), ("CD", "NE2")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CG", ["HG3", "HG2"]), ("NE2", ["HE22", "HE21"])] +sideChainBonds "GLU" = [("CB", "CG"), ("CG", "CD"), ("CD", "OE1"), ("CD", "OE2")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CG", ["HG3", "HG2"]), ("OE2", ["HE2"])] +sideChainBonds "GLY" = [] -- nothing +sideChainBonds "HIS" = [("CB", "CG"), ("CG", "ND1"), ("ND1", "CE1"), ("CE1", "NE2"), ("NE2", "CD2"), ("CD2", "CG")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("ND1", ["HD1"]), ("CE1", ["HE1"]), ("NE2", ["HE2"]), ("CD2", ["HD2"])] +sideChainBonds "ILE" = [("CB", "CG1"), ("CB", "CG2"), ("CG1", "CD1")] ++ bwhMany [("CB", ["HB"]), ("CG1", ["HG13", "HG12"]), ("CG2", ["HG21", "HG22", "HG23"]), ("CD1", ["HD11", "HD12", "HD13"])] +sideChainBonds "LEU" = [("CB", "CG"), ("CG", "CD1"), ("CG", "CD2")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CG", ["HG"]), ("CD1", ["HD11", "HD12", "HD13"]), ("CD2", ["HD21", "HD22", "HD23"])] +sideChainBonds "LYS" = [("CB", "CG"), ("CG", "CD"), ("CD", "CE"), ("CE", "NZ")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CG", ["HG3", "HG2"]), ("CD", ["HD3", "HD2"]), ("CE", ["HE3", "HE2"]), ("NZ", ["HZ1", "HZ2", "HZ3"])] +sideChainBonds "MET" = [("CB", "CG"), ("CG", "SD"), ("SD", "CE")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CG", ["HG3", "HG2"]), ("CE", ["HE1", "HE2", "HE3"])] +sideChainBonds "PHE" = [("CB", "CG"), ("CG", "CD1"), ("CD1", "CE1"), ("CE1", "CZ"), ("CZ", "CE2"), ("CE2", "CD2"), ("CD2", "CG")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CD1", ["HD1"]), ("CE1", ["HE1"]), ("CZ", ["HZ"]), ("CE2", ["HE2"]), ("CD2", ["HD2"])] +sideChainBonds "PRO" = [("CB", "CG"), ("CG", "CD"), ("CD", "N")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CG", ["HG3", "HG2"]), ("CD", ["HD2", "HD3"])] +sideChainBonds "SER" = [("CB", "OG")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("OG", ["HG"])] +sideChainBonds "THR" = [("CB", "OG1"), ("CB", "CG2")] ++ bwhMany [("CB", ["HB"]), ("OG1", ["HG1"]), ("CG2", ["HG21", "HG22", "HG23"])] +sideChainBonds "TRP" = [("CB", "CG"), ("CG", "CD1"), ("CD1", "NE1"), ("NE1", "CE2"), ("CE2", "CD2"), ("CD2", "CG"), ("CD2", "CE3"), ("CE3", "CZ3"), ("CZ3", "CH2"), ("CH2", "CZ2"), ("CZ2", "CE2")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CD1", ["HD1"]), ("NE1", ["HE1"]), ("CE3", ["HE3"]), ("CZ3", ["HZ3"]), ("CH2", ["HH2"]), ("CZ2", ["HZ2"])] +sideChainBonds "TYR" = [("CB", "CG"), ("CG", "CD1"), ("CD1", "CE1"), ("CE1", "CZ"), ("CZ", "CE2"), ("CE2", "CD2"), ("CD2", "CG"), ("CZ", "OH")] ++ bwhMany [("CB", ["HB3", "HB2"]), ("CD1", ["HD1"]), ("CE1", ["HE1"]), ("CE2", ["HE2"]), ("CD2", ["HD2"]), ("OH", ["HH"])] +sideChainBonds "VAL" = [("CB", "CG1"), ("CB", "CG2")] ++ bwhMany [("CB", ["HB"]), ("CG1", ["HG11", "HG12", "HG13"]), ("CG2", ["HG21", "HG22", "HG23"])] +sideChainBonds unknownResidue = error . T.unpack $ "cobot-io: we don't know what to do with residue " <> unknownResidue + +bwhMany :: [(Text, [Text])] -> [(Text, Text)] +bwhMany = concatMap bwh + +bwh :: (Text, [Text]) -> [(Text, Text)] +bwh = heavyAtomBondsWithHydrogens + +heavyAtomBondsWithHydrogens :: (Text, [Text]) -> [(Text, Text)] +heavyAtomBondsWithHydrogens (heavyAtomName, hydrogenNames) = (heavyAtomName,) <$> hydrogenNames diff --git a/src/Bio/PDB/Functions.hs b/src/Bio/PDB/Functions.hs new file mode 100644 index 0000000..f8dae63 --- /dev/null +++ b/src/Bio/PDB/Functions.hs @@ -0,0 +1,20 @@ +module Bio.PDB.Functions + ( groupChainByResidue + ) where + +import qualified Bio.PDB.Type as PDB (Atom (..)) +import Data.Map (Map) +import qualified Data.Map as M (fromList, (!)) +import Data.List (groupBy, sortOn) +import Data.Vector (Vector) +import qualified Data.Vector as V (toList) + +groupChainByResidue :: Vector PDB.Atom -> [[PDB.Atom]] +groupChainByResidue = sortOn (sortOnResidue . head) . groupBy atomsFromSameResidue . V.toList + where + atomsFromSameResidue :: PDB.Atom -> PDB.Atom -> Bool + atomsFromSameResidue atom1 atom2 = PDB.atomResSeq atom1 == PDB.atomResSeq atom2 && PDB.atomICode atom1 == PDB.atomICode atom2 + sortOnResidue :: PDB.Atom -> Int + sortOnResidue PDB.Atom{..} = atomSerial * 100 + (insertionCodeSortingCorrections M.! atomICode) + insertionCodeSortingCorrections :: Map Char Int + insertionCodeSortingCorrections = M.fromList $ zip (' ':['A'..'Z']) [0..] diff --git a/src/Bio/PDB/Parser.hs b/src/Bio/PDB/Parser.hs index 98cf231..942cb1b 100644 --- a/src/Bio/PDB/Parser.hs +++ b/src/Bio/PDB/Parser.hs @@ -64,8 +64,13 @@ takeText = Data.Attoparsec.Text.takeWhile $ not . isEndOfLine atomP :: Parser CoordLike atomP = let atom = Atom <$> - (string "ATOM " *> -- (1 - 6) # we increased atomSerial field for one symbol - (read <$> count 6 notEndLineChar) <* space) -- (7 - 11) atomSerial + ( + (string "ATOM " *> -- (1 - 5) ATOM -- we extended atomSerial length to the left for one symbol + (read <$> count 6 notEndLineChar) <* space) -- (6 - 11) atomSerial + <|> -- or + (string "HETATM" *> -- (1 - 6) HETATM + (read <$> count 5 notEndLineChar) <* space) -- (7 - 11) atomSerial + ) <*> (T.pack <$> count 4 notEndLineChar) -- (13 - 16) atomName <*> notEndLineChar -- (17) atomAltLoc <*> (T.pack <$> count 3 notEndLineChar) <* space -- (18 - 20) atomResName @@ -84,7 +89,7 @@ atomP = let atom = Atom <$> coordNotAtomP :: Parser CoordLike coordNotAtomP = do - _ <- string "HETATM" <|> string "TER " <|> string "ANISOU" <|> string "CONECT" + _ <- string "TER " <|> string "ANISOU" <|> string "CONECT" skipWhile $ not . isEndOfLine endOfLine return CoordNotAtomLine diff --git a/src/Bio/PDB/Reader.hs b/src/Bio/PDB/Reader.hs index dfb0faa..f79b97c 100644 --- a/src/Bio/PDB/Reader.hs +++ b/src/Bio/PDB/Reader.hs @@ -1,6 +1,7 @@ module Bio.PDB.Reader ( fromTextPDB , fromFilePDB + , PDBWarnings(..) ) where import Bio.PDB.Parser (pdbP) @@ -61,13 +62,13 @@ preprocess text = do then Right standardizedText else Left "There are trash strings between model strings" -fromFilePDB :: MonadIO m => FilePath -> m (Either Text ([PDBWarnings], Either Text PDB)) -fromFilePDB f = do - content <- liftIO (TIO.readFile f) - let preprocessed = preprocess content - pure $ fmap (first pack . parseOnly pdbP) <$> preprocessed -fromTextPDB :: Text -> Either Text ([PDBWarnings], Either Text PDB) -fromTextPDB text = fmap (first pack . parseOnly pdbP) <$> preprocessed - where - preprocessed = preprocess text +fromFilePDB :: MonadIO m => FilePath -> m (Either Text ([PDBWarnings], PDB)) +fromFilePDB = liftIO . fmap fromTextPDB . TIO.readFile + +fromTextPDB :: Text -> Either Text ([PDBWarnings], PDB) +fromTextPDB text = do + (warnings, preprocessedText) <- preprocess text + pdb <- first pack $ parseOnly pdbP preprocessedText + + pure (warnings, pdb) diff --git a/src/Bio/PDB/Type.hs b/src/Bio/PDB/Type.hs index aead8be..43bd13c 100644 --- a/src/Bio/PDB/Type.hs +++ b/src/Bio/PDB/Type.hs @@ -92,3 +92,6 @@ data Atom = Atom { atomSerial :: Int -- ^ Atom serial number. , atomCharge :: Text -- ^ Charge on the atom. } deriving (Show, Eq, Generic, NFData) + +instance Ord Atom where + a1 <= a2 = atomSerial a1 <= atomSerial a2 diff --git a/src/Bio/Structure.hs b/src/Bio/Structure.hs index 8c49d8d..f8410ea 100644 --- a/src/Bio/Structure.hs +++ b/src/Bio/Structure.hs @@ -44,16 +44,20 @@ newtype LocalID = LocalID { getLocalID :: Int } -- | Generic atom representation -- -data Atom = Atom { atomId :: GlobalID -- ^ global identifier - , atomName :: Text -- ^ IUPAC atom name - , atomElement :: Text -- ^ atom chemical element - , atomCoords :: V3 Float -- ^ 3D coordinates of atom - , formalCharge :: Int -- ^ Formal charge of atom - , bFactor :: Float -- ^ B-factor of atom - , occupancy :: Float -- ^ the amount of each conformation that is observed in the crystal +data Atom = Atom { atomId :: GlobalID -- ^ global identifier, 0-based + , atomInputIndex :: Int -- ^ atom index from input file + , atomName :: Text -- ^ IUPAC atom name + , atomElement :: Text -- ^ atom chemical element + , atomCoords :: V3 Float -- ^ 3D coordinates of atom + , formalCharge :: Int -- ^ Formal charge of atom + , bFactor :: Float -- ^ B-factor of atom + , occupancy :: Float -- ^ the amount of each conformation that is observed in the crystal } deriving (Show, Eq, Generic) +instance Ord Atom where + a1 <= a2 = atomId a1 <= atomId a2 + instance NFData Atom -- | Generic chemical bond @@ -76,11 +80,13 @@ instance NFData a => NFData (Bond a) -- | A set of atoms, organized to a residues -- -data Residue = Residue { resName :: Text -- ^ residue name - , resAtoms :: Vector Atom -- ^ a set of residue atoms - , resBonds :: Vector (Bond LocalID) -- ^ a set of residue bonds with local identifiers (position in 'resAtoms') - , resSecondary :: SecondaryStructure -- ^ residue secondary structure - , resChemCompType :: Text -- ^ chemical component type +data Residue = Residue { resName :: Text -- ^ residue name + , resNumber :: Int -- ^ residue number + , resInsertionCode :: Char -- ^ residue insertion code + , resAtoms :: Vector Atom -- ^ a set of residue atoms + , resBonds :: Vector (Bond LocalID) -- ^ a set of residue bonds with local identifiers (position in 'resAtoms') + , resSecondary :: SecondaryStructure -- ^ residue secondary structure + , resChemCompType :: Text -- ^ chemical component type } deriving (Show, Eq, Generic, NFData) diff --git a/test/MAE/small.mae b/test/MAE/small.mae index aa899de..8dd8cf2 100644 --- a/test/MAE/small.mae +++ b/test/MAE/small.mae @@ -171,20 +171,20 @@ f_m_ct { 3481 43 -11.735000 21.588000 16.268000 13 " " R B 2 "ARG " "HH11" 1 0 0 1 3482 59.42 3482 44 -11.439000 20.434000 12.967000 13 " " R B 2 "ARG " "HH22" 1 0 0 1 3483 59.42 3483 44 -13.136000 20.553000 12.584000 13 " " R B 2 "ARG " "HH21" 1 0 0 1 3484 59.42 - 3484 25 -14.446000 22.113000 21.321000 14 " " P B 2 "PRO " " N " 7 0 0 1 3485 15.3 - 3485 3 -14.707000 22.340000 22.757000 14 " " P B 2 "PRO " " CA " 6 0 0 1 3486 15.3 - 3486 2 -16.199000 22.552000 23.078000 14 " " P B 2 "PRO " " C " 6 0 0 1 3487 15.3 - 3487 15 -16.896000 23.250000 22.342000 14 " " P B 2 "PRO " " O " 8 0 0 1 3488 8.93 - 3488 3 -13.856000 23.575000 23.097000 14 " " P B 2 "PRO " " CB " 6 0 0 1 3489 8.93 - 3489 3 -13.694000 24.312000 21.779000 14 " " P B 2 "PRO " " CG " 6 0 0 1 3490 8.93 - 3490 3 -13.610000 23.179000 20.765000 14 " " P B 2 "PRO " " CD " 6 0 0 1 3491 8.93 - 3491 41 -14.344000 21.483000 23.329000 14 " " P B 2 "PRO " " HA " 1 0 0 1 3492 15.3 - 3492 41 -12.879000 23.249000 23.458000 14 " " P B 2 "PRO " " HB3" 1 0 0 1 3493 8.93 - 3493 41 -14.289000 24.206000 23.874000 14 " " P B 2 "PRO " " HB2" 1 0 0 1 3494 8.93 - 3494 41 -12.831000 24.978000 21.756000 14 " " P B 2 "PRO " " HG3" 1 0 0 1 3495 8.93 - 3495 41 -14.586000 24.909000 21.584000 14 " " P B 2 "PRO " " HG2" 1 0 0 1 3496 8.93 - 3496 41 -13.931000 23.521000 19.781000 14 " " P B 2 "PRO " " HD2" 1 0 0 1 3497 8.93 - 3497 41 -12.587000 22.809000 20.691000 14 " " P B 2 "PRO " " HD3" 1 0 0 1 3498 8.93 + 3484 25 -14.446000 22.113000 21.321000 13 "A" P B 2 "PRO " " N " 7 0 0 1 3485 15.3 + 3485 3 -14.707000 22.340000 22.757000 13 "A" P B 2 "PRO " " CA " 6 0 0 1 3486 15.3 + 3486 2 -16.199000 22.552000 23.078000 13 "A" P B 2 "PRO " " C " 6 0 0 1 3487 15.3 + 3487 15 -16.896000 23.250000 22.342000 13 "A" P B 2 "PRO " " O " 8 0 0 1 3488 8.93 + 3488 3 -13.856000 23.575000 23.097000 13 "A" P B 2 "PRO " " CB " 6 0 0 1 3489 8.93 + 3489 3 -13.694000 24.312000 21.779000 13 "A" P B 2 "PRO " " CG " 6 0 0 1 3490 8.93 + 3490 3 -13.610000 23.179000 20.765000 13 "A" P B 2 "PRO " " CD " 6 0 0 1 3491 8.93 + 3491 41 -14.344000 21.483000 23.329000 13 "A" P B 2 "PRO " " HA " 1 0 0 1 3492 15.3 + 3492 41 -12.879000 23.249000 23.458000 13 "A" P B 2 "PRO " " HB3" 1 0 0 1 3493 8.93 + 3493 41 -14.289000 24.206000 23.874000 13 "A" P B 2 "PRO " " HB2" 1 0 0 1 3494 8.93 + 3494 41 -12.831000 24.978000 21.756000 13 "A" P B 2 "PRO " " HG3" 1 0 0 1 3495 8.93 + 3495 41 -14.586000 24.909000 21.584000 13 "A" P B 2 "PRO " " HG2" 1 0 0 1 3496 8.93 + 3496 41 -13.931000 23.521000 19.781000 13 "A" P B 2 "PRO " " HD2" 1 0 0 1 3497 8.93 + 3497 41 -12.587000 22.809000 20.691000 13 "A" P B 2 "PRO " " HD3" 1 0 0 1 3498 8.93 3498 25 -16.649000 21.902000 24.160000 15 " " G B 2 "GLY " " N " 7 0 0 1 3499 21.1 3499 3 -18.027000 21.912000 24.642000 15 " " G B 2 "GLY " " CA " 6 0 0 1 3500 21.1 3500 2 -18.807000 20.687000 24.144000 15 " " G B 2 "GLY " " C " 6 0 0 1 3501 21.1 diff --git a/test/MAESpec.hs b/test/MAESpec.hs index 887dd46..b58571b 100644 --- a/test/MAESpec.hs +++ b/test/MAESpec.hs @@ -5,86 +5,107 @@ module MAESpec where -import Bio.MAE (fromFile) +import Bio.MAE (modelsFromMaeFile) import Bio.Structure (Atom (..), Bond (..), Chain (..), GlobalID (..), - LocalID (..), Model (..), Residue (..), - StructureModels (..)) + LocalID (..), Model (..), Residue (..)) + +import Control.Monad.IO.Class (MonadIO) + import Data.Set (Set) import qualified Data.Set as S (fromList) import Data.Vector (Vector) -import qualified Data.Vector as V (fromList, toList, (!)) +import qualified Data.Vector as V (fromList, toList, (!), head) +import Data.Either (fromRight) import Linear.V3 (V3 (..)) + import Test.Hspec maeSpec :: Spec -maeSpec = describe "Mae spec." $ do - Model{..} <- runIO $ V.toList . modelsOf <$> fromFile "test/MAE/small.mae" >>= \[x] -> pure x - - it "two chains" $ length modelChains `shouldBe` 2 - it "residues" $ do - fmap resName (chainResidues $ modelChains V.! 0) `shouldBe` V.fromList ["ACE", "ASP", "ILE", "LYS"] - fmap resName (chainResidues $ modelChains V.! 1) `shouldBe` V.fromList ["GLU", "LEU", "VAL", "ARG", "PRO", "GLY", "ALA", "LEU", "VAL"] - - it "atoms count" $ do - sum (fmap (length . resAtoms) $ chainResidues $ modelChains V.! 0) `shouldBe` 62 - sum (fmap (length . resAtoms) $ chainResidues $ modelChains V.! 1) `shouldBe` 140 - - let allBonds = [ (2, 15, 1), (31, 44, 1), (15, 60, 1), (52, 27, 1), (57, 30, 1), (56, 8, 1), (38, 9, 1), (16, 36, 1), (31, 35, 1), (42, 22, 1), (38, 10, 1), (46, 40, 1), (36, 8, 1) - , (46, 7, 1), (35, 13, 1), (60, 31, 1), (40, 32, 1), (46, 45, 1), (29, 1, 1), (9, 53, 1), (22, 33, 1), (41, 18, 1), (45, 31, 1), (13, 53, 1), (40, 19, 1), (55, 20, 1) - , (16, 22, 1), (51, 36, 1), (46, 56, 1), (8, 17, 1), (56, 40, 1), (50, 6, 1), (57, 16, 1), (57, 34, 1), (48, 47, 1), (28, 48, 1), (57, 30, 1), (39, 40, 1), (11, 6, 1) - , (35, 55, 1), (47, 30, 1), (4, 35, 1), (60, 35, 1), (39, 56, 1), (44, 24, 1), (29, 55, 1), (29, 41, 1), (6, 55, 1), (52, 51, 1), (32, 21, 1), (55, 55, 1), (43, 55, 1) - , (30, 44, 1), (54, 47, 1), (13, 50, 1), (14, 56, 1), (44, 54, 1), (58, 21, 1), (27, 58, 1), (84, 122, 2), (122, 122, 2), (109, 79, 2), (103, 121, 2), (102, 139, 2) - , (93, 93, 2), (68, 103, 2), (110, 77, 2), (109, 63, 2), (86, 83, 2), (123, 137, 2), (110, 131, 2), (122, 85, 2), (75, 110, 2), (131, 138, 2), (88, 134, 2), (117, 81, 2) - , (107, 74, 2), (67, 61, 2), (97, 134, 2), (94, 131, 2), (65, 95, 2), (124, 100, 2), (120, 106, 2), (71, 111, 2), (95, 129, 2), (104, 116, 2), (61, 95, 2), (88, 132, 2) - , (80, 97, 2), (68, 121, 2), (138, 87, 2), (84, 134, 2), (86, 139, 2), (84, 76, 2), (83, 85, 2), (76, 61, 2), (116, 98, 2), (64, 82, 2), (106, 93, 2), (96, 102, 2), (98, 122, 2) - , (74, 82, 2), (123, 130, 2), (114, 127, 2), (102, 122, 2), (90, 126, 2), (118, 92, 2), (88, 71, 2), (120, 132, 2), (135, 71, 2), (125, 136, 2), (71, 67, 2), (128, 110, 2) - , (67, 95, 2), (83, 72, 2), (60, 70, 2), (99, 135, 2), (87, 87, 2), (63, 124, 2), (64, 110, 2), (127, 81, 2), (90, 106, 2), (93, 92, 2), (62, 91, 2), (67, 119, 2), (95, 70, 2) - , (134, 115, 2), (113, 115, 2), (93, 112, 2), (102, 106, 2), (136, 105, 2), (82, 126, 2), (109, 103, 2), (66, 119, 2), (84, 60, 2), (79, 67, 2), (63, 96, 2), (74, 134, 2), (112, 91, 2) - , (105, 68, 2), (125, 80, 2), (136, 75, 2), (62, 117, 2), (66, 124, 2), (105, 120, 2), (141, 63, 2), (63, 90, 2), (139, 60, 2), (77, 73, 2), (81, 118, 2), (81, 72, 2), (123, 126, 2) - , (128, 136, 2), (83, 91, 2), (86, 124, 2), (140, 108, 2), (126, 98, 2), (67, 92, 2), (131, 69, 2), (69, 94, 2), (137, 66, 2), (99, 87, 2), (134, 134, 2), (134, 72, 2), (91, 138, 2) - , (89, 97, 2), (109, 128, 2), (123, 100, 2), (61, 64, 2), (68, 114, 2), (119, 115, 2), (122, 106, 2), (131, 84, 2), (93, 94, 2), (124, 118, 2), (82, 119, 2), (107, 95, 2), (112, 64, 2) - , (71, 71, 2), (89, 62, 2), (89, 61, 2), (120, 80, 2), (85, 61, 2), (97, 95, 2), (94, 98, 2), (98, 139, 2), (115, 133, 2), (115, 64, 2), (136, 66, 2), (131, 62, 2), (83, 102, 2) - , (121, 60, 2), (117, 110, 2), (134, 138, 2), (119, 89, 2), (137, 128, 2), (112, 118, 2), (105, 116, 2), (95, 69, 2) - ] - - it "global bonds" $ do - modelBonds `shouldBe` toBond GlobalID <$> V.fromList allBonds - - let residue1 = (chainResidues $ modelChains V.! 0) V.! 3 - let residue2 = (chainResidues $ modelChains V.! 1) V.! 0 - - it "atoms in residues" $ do - let atoms1 = resAtoms residue1 - let atoms2 = resAtoms residue2 - - fmap atomId atoms1 `shouldBe` GlobalID <$> V.fromList ([37 .. 58] <> [199 .. 201]) - fmap atomId atoms2 `shouldBe` GlobalID <$> V.fromList [59 .. 73] - - fmap atomName atoms1 `shouldBe` V.fromList [ "N", "CA", "C", "O", "CB", "CG", "CD", "CE", "NZ", "H" - , "HA", "HB3", "HB2", "HG3", "HG2", "HD3", "HD2", "HE3" - , "HE2", "HZ1", "HZ2", "HZ3", "2H", "CG2", "HA" - ] - fmap atomName atoms2 `shouldBe` V.fromList [ "N", "CA", "C", "O", "CB", "CG", "CD", "OE1", "OE2", "H" - , "HA", "HB3", "HB2", "HG3", "HG2" - ] - - fmap atomCoords atoms1 `shouldBe` V.fromList [ V3 (-3.444000) 7.750000 48.589000, V3 (-2.336000) 8.349000 47.850000, V3 (-1.127000) 7.408000 47.751000, V3 (-0.731000) 6.818000 48.755000, V3 (-1.974000) 9.706000 48.503000 - , V3 (-0.665000) 10.349000 47.988000, V3 (-0.475000) 11.818000 48.390000, V3 (-1.315000) 12.784000 47.541000, V3 (-1.050000) 14.186000 47.903000, V3 (-3.565000) 8.072000 49.540000 - , V3 (-2.692000) 8.558000 46.839000, V3 (-1.882000) 9.581000 49.583000, V3 (-2.810000) 10.388000 48.353000, V3 (-0.610000) 10.265000 46.901000, V3 0.184000 9.784000 48.375000 - , V3 0.582000 12.073000 48.302000, V3 (-0.729000) 11.939000 49.444000, V3 (-2.380000) 12.585000 47.665000, V3 (-1.084000) 12.653000 46.483000, V3 (-1.609000) 14.795000 47.322000 - , V3 (-1.289000) 14.335000 48.873000, V3 (-0.072000) 14.393000 47.762000, V3 (-9.600000) 7.518000 44.746000, V3 (-6.594000) 4.327000 47.986000, V3 (-5.134000) 6.683000 50.072000 - ] - fmap atomCoords atoms2 `shouldBe` V.fromList [ V3 (-8.382000) 11.633000 16.946000, V3 (-9.715000) 12.157000 17.191000, V3 (-9.590000) 13.665000 17.450000, V3 (-9.030000) 14.054000 18.475000, V3 (-10.323000) 11.388000 18.396000 - , V3 (-11.833000) 11.576000 18.604000, V3 (-12.658000) 10.923000 17.495000, V3 (-12.525000) 9.689000 17.338000, V3 (-13.405000) 11.669000 16.827000, V3 (-7.615000) 12.187000 17.300000 - , V3 (-10.322000) 11.996000 16.297000, V3 (-9.798000) 11.676000 19.305000, V3 (-10.128000) 10.318000 18.313000, V3 (-12.084000) 12.633000 18.684000, V3 (-12.123000) 11.111000 19.544000 - ] - - it "bonds in residues" $ do - toSet (resBonds residue1) `shouldBe` toSet (V.fromList $ toBond LocalID . (\(x, y, o) -> (x - 37, y - 37, o)) <$> filter (\(x, y, _) -> x - 1 `elem` [37 .. 58] && y - 1 `elem` [37 .. 58]) allBonds) - toSet (resBonds residue2) `shouldBe` toSet (V.fromList $ toBond LocalID . (\(x, y, o) -> (x - 59, y - 59, o)) <$> filter (\(x, y, _) -> x - 1 `elem` [59 .. 73] && y - 1 `elem` [59 .. 73]) allBonds) - where - toBond :: (Int -> b) -> (Int, Int, Int) -> Bond b - toBond f (x, y, o) = Bond (f $ x - 1) (f $ y - 1) o - - toSet :: Ord a => Vector a -> Set a - toSet = S.fromList . V.toList +maeSpec = describe "Mae spec." $ + beforeAll (firstMaeModel "test/MAE/small.mae") $ do + let firstChainResidues Model{..} = (chainResidues $ modelChains V.! 0) + let secondChainResidues Model{..} = (chainResidues $ modelChains V.! 1) + + it "two chains" $ \Model{..} -> length modelChains `shouldBe` 2 + + it "residue numbers" $ \m@Model{..} -> do + fmap resName (firstChainResidues m) `shouldBe` V.fromList ["ACE", "ASP", "ILE", "LYS"] + fmap resName (secondChainResidues m) `shouldBe` V.fromList ["GLU", "LEU", "VAL", "ARG", "PRO", "GLY", "ALA", "LEU", "VAL"] + + it "residue names" $ \m@Model{..} -> do + fmap resNumber (firstChainResidues m) `shouldBe` V.fromList [0, 1, 2, 3] + fmap resNumber (secondChainResidues m) `shouldBe` V.fromList [10, 11, 12, 13, 13, 15, 16, 17, 18] -- 13 is doubled because the second 13 has 'A' insertion code + + it "residue insertion codes" $ \m@Model{..} -> do + fmap resInsertionCode (firstChainResidues m) `shouldBe` V.fromList [' ', ' ', ' ', ' '] + fmap resInsertionCode (secondChainResidues m) `shouldBe` V.fromList [' ', ' ', ' ', ' ', 'A', ' ', ' ', ' ', ' '] + + it "atoms count" $ \m@Model{..} -> do + sum (fmap (length . resAtoms) (firstChainResidues m)) `shouldBe` 62 + sum (fmap (length . resAtoms) (secondChainResidues m)) `shouldBe` 140 + + let allBonds = [ (2, 15, 1), (31, 44, 1), (15, 60, 1), (52, 27, 1), (57, 30, 1), (56, 8, 1), (38, 9, 1), (16, 36, 1), (31, 35, 1), (42, 22, 1), (38, 10, 1), (46, 40, 1), (36, 8, 1) + , (46, 7, 1), (35, 13, 1), (60, 31, 1), (40, 32, 1), (46, 45, 1), (29, 1, 1), (9, 53, 1), (22, 33, 1), (41, 18, 1), (45, 31, 1), (13, 53, 1), (40, 19, 1), (55, 20, 1) + , (16, 22, 1), (51, 36, 1), (46, 56, 1), (8, 17, 1), (56, 40, 1), (50, 6, 1), (57, 16, 1), (57, 34, 1), (48, 47, 1), (28, 48, 1), (57, 30, 1), (39, 40, 1), (11, 6, 1) + , (35, 55, 1), (47, 30, 1), (4, 35, 1), (60, 35, 1), (39, 56, 1), (44, 24, 1), (29, 55, 1), (29, 41, 1), (6, 55, 1), (52, 51, 1), (32, 21, 1), (55, 55, 1), (43, 55, 1) + , (30, 44, 1), (54, 47, 1), (13, 50, 1), (14, 56, 1), (44, 54, 1), (58, 21, 1), (27, 58, 1), (84, 122, 2), (122, 122, 2), (109, 79, 2), (103, 121, 2), (102, 139, 2) + , (93, 93, 2), (68, 103, 2), (110, 77, 2), (109, 63, 2), (86, 83, 2), (123, 137, 2), (110, 131, 2), (122, 85, 2), (75, 110, 2), (131, 138, 2), (88, 134, 2), (117, 81, 2) + , (107, 74, 2), (67, 61, 2), (97, 134, 2), (94, 131, 2), (65, 95, 2), (124, 100, 2), (120, 106, 2), (71, 111, 2), (95, 129, 2), (104, 116, 2), (61, 95, 2), (88, 132, 2) + , (80, 97, 2), (68, 121, 2), (138, 87, 2), (84, 134, 2), (86, 139, 2), (84, 76, 2), (83, 85, 2), (76, 61, 2), (116, 98, 2), (64, 82, 2), (106, 93, 2), (96, 102, 2), (98, 122, 2) + , (74, 82, 2), (123, 130, 2), (114, 127, 2), (102, 122, 2), (90, 126, 2), (118, 92, 2), (88, 71, 2), (120, 132, 2), (135, 71, 2), (125, 136, 2), (71, 67, 2), (128, 110, 2) + , (67, 95, 2), (83, 72, 2), (60, 70, 2), (99, 135, 2), (87, 87, 2), (63, 124, 2), (64, 110, 2), (127, 81, 2), (90, 106, 2), (93, 92, 2), (62, 91, 2), (67, 119, 2), (95, 70, 2) + , (134, 115, 2), (113, 115, 2), (93, 112, 2), (102, 106, 2), (136, 105, 2), (82, 126, 2), (109, 103, 2), (66, 119, 2), (84, 60, 2), (79, 67, 2), (63, 96, 2), (74, 134, 2), (112, 91, 2) + , (105, 68, 2), (125, 80, 2), (136, 75, 2), (62, 117, 2), (66, 124, 2), (105, 120, 2), (141, 63, 2), (63, 90, 2), (139, 60, 2), (77, 73, 2), (81, 118, 2), (81, 72, 2), (123, 126, 2) + , (128, 136, 2), (83, 91, 2), (86, 124, 2), (140, 108, 2), (126, 98, 2), (67, 92, 2), (131, 69, 2), (69, 94, 2), (137, 66, 2), (99, 87, 2), (134, 134, 2), (134, 72, 2), (91, 138, 2) + , (89, 97, 2), (109, 128, 2), (123, 100, 2), (61, 64, 2), (68, 114, 2), (119, 115, 2), (122, 106, 2), (131, 84, 2), (93, 94, 2), (124, 118, 2), (82, 119, 2), (107, 95, 2), (112, 64, 2) + , (71, 71, 2), (89, 62, 2), (89, 61, 2), (120, 80, 2), (85, 61, 2), (97, 95, 2), (94, 98, 2), (98, 139, 2), (115, 133, 2), (115, 64, 2), (136, 66, 2), (131, 62, 2), (83, 102, 2) + , (121, 60, 2), (117, 110, 2), (134, 138, 2), (119, 89, 2), (137, 128, 2), (112, 118, 2), (105, 116, 2), (95, 69, 2) + ] + + it "global bonds" $ \Model{..} -> + modelBonds `shouldBe` toBond GlobalID <$> V.fromList allBonds + + let residue1 m = firstChainResidues m V.! 3 + let residue2 m = secondChainResidues m V.! 0 + + it "atoms in residues" $ \m@Model{..} -> do + let atoms1 = resAtoms $ residue1 m + let atoms2 = resAtoms $ residue2 m + + fmap atomId atoms1 `shouldBe` GlobalID <$> V.fromList ([37 .. 58] <> [199 .. 201]) + fmap atomId atoms2 `shouldBe` GlobalID <$> V.fromList [59 .. 73] + + fmap atomName atoms1 `shouldBe` V.fromList [ "N", "CA", "C", "O", "CB", "CG", "CD", "CE", "NZ", "H" + , "HA", "HB3", "HB2", "HG3", "HG2", "HD3", "HD2", "HE3" + , "HE2", "HZ1", "HZ2", "HZ3", "2H", "CG2", "HA" + ] + fmap atomName atoms2 `shouldBe` V.fromList [ "N", "CA", "C", "O", "CB", "CG", "CD", "OE1", "OE2", "H" + , "HA", "HB3", "HB2", "HG3", "HG2" + ] + + fmap atomCoords atoms1 `shouldBe` V.fromList [ V3 (-3.444000) 7.750000 48.589000, V3 (-2.336000) 8.349000 47.850000, V3 (-1.127000) 7.408000 47.751000, V3 (-0.731000) 6.818000 48.755000, V3 (-1.974000) 9.706000 48.503000 + , V3 (-0.665000) 10.349000 47.988000, V3 (-0.475000) 11.818000 48.390000, V3 (-1.315000) 12.784000 47.541000, V3 (-1.050000) 14.186000 47.903000, V3 (-3.565000) 8.072000 49.540000 + , V3 (-2.692000) 8.558000 46.839000, V3 (-1.882000) 9.581000 49.583000, V3 (-2.810000) 10.388000 48.353000, V3 (-0.610000) 10.265000 46.901000, V3 0.184000 9.784000 48.375000 + , V3 0.582000 12.073000 48.302000, V3 (-0.729000) 11.939000 49.444000, V3 (-2.380000) 12.585000 47.665000, V3 (-1.084000) 12.653000 46.483000, V3 (-1.609000) 14.795000 47.322000 + , V3 (-1.289000) 14.335000 48.873000, V3 (-0.072000) 14.393000 47.762000, V3 (-9.600000) 7.518000 44.746000, V3 (-6.594000) 4.327000 47.986000, V3 (-5.134000) 6.683000 50.072000 + ] + fmap atomCoords atoms2 `shouldBe` V.fromList [ V3 (-8.382000) 11.633000 16.946000, V3 (-9.715000) 12.157000 17.191000, V3 (-9.590000) 13.665000 17.450000, V3 (-9.030000) 14.054000 18.475000, V3 (-10.323000) 11.388000 18.396000 + , V3 (-11.833000) 11.576000 18.604000, V3 (-12.658000) 10.923000 17.495000, V3 (-12.525000) 9.689000 17.338000, V3 (-13.405000) 11.669000 16.827000, V3 (-7.615000) 12.187000 17.300000 + , V3 (-10.322000) 11.996000 16.297000, V3 (-9.798000) 11.676000 19.305000, V3 (-10.128000) 10.318000 18.313000, V3 (-12.084000) 12.633000 18.684000, V3 (-12.123000) 11.111000 19.544000 + ] + + it "bonds in residues" $ \m@Model{..} -> do + toSet (resBonds $ residue1 m) `shouldBe` toSet (V.fromList $ toBond LocalID . (\(x, y, o) -> (x - 37, y - 37, o)) <$> filter (\(x, y, _) -> x - 1 `elem` [37 .. 58] && y - 1 `elem` [37 .. 58]) allBonds) + toSet (resBonds $ residue2 m) `shouldBe` toSet (V.fromList $ toBond LocalID . (\(x, y, o) -> (x - 59, y - 59, o)) <$> filter (\(x, y, _) -> x - 1 `elem` [59 .. 73] && y - 1 `elem` [59 .. 73]) allBonds) + where + toBond :: (Int -> b) -> (Int, Int, Int) -> Bond b + toBond f (x, y, o) = Bond (f $ x - 1) (f $ y - 1) o + + toSet :: Ord a => Vector a -> Set a + toSet = S.fromList . V.toList + +firstMaeModel :: (MonadIO m) => FilePath -> m Model +firstMaeModel filepath = do + eitherMae <- modelsFromMaeFile filepath + -- `evaluate . force` fails for some reason + pure . V.head $ fromRight undefined eitherMae diff --git a/test/MMTF/1FSD.dms b/test/MMTF/1FSD.dms new file mode 100644 index 0000000..856ed39 Binary files /dev/null and b/test/MMTF/1FSD.dms differ diff --git a/test/MMTFSpec.hs b/test/MMTFSpec.hs index bd2d9cc..aa2793f 100644 --- a/test/MMTFSpec.hs +++ b/test/MMTFSpec.hs @@ -2,8 +2,9 @@ module MMTFSpec where import Bio.MMTF import Bio.MMTF.Decode.Codec -import Data.Int (Int8) -import Data.Vector ((!)) +import Data.Int (Int8) +import Data.Vector ((!)) +import Data.ByteString.Lazy as BS (readFile) import Test.Hspec mmtfCodecSpec :: Spec @@ -26,11 +27,10 @@ mmtfParserSpec :: Spec mmtfParserSpec = describe "MMTF parser" $ it "should parse 1FSD" $ do - m <- fetch "1FSD" + m <- BS.readFile "test/MMTF/1FSD.dms" >>= decode (structureId . structure) m `shouldBe` "1FSD" (numModels . structure) m `shouldBe` 41 (length . bFactorList . atom) m `shouldBe` 20664 ((! 0) . experimentalMethods . structure) m `shouldBe` "SOLUTION NMR" ((! 0) . xCoordList . atom) m `shouldBe` (-12.847) ((! 20663) . xCoordList . atom) m `shouldBe` 5.672 - diff --git a/test/PDB/1PPE_I.mae b/test/PDB/1PPE_I.mae new file mode 100644 index 0000000..0a89ab2 --- /dev/null +++ b/test/PDB/1PPE_I.mae @@ -0,0 +1,995 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + b_ppw_prepared + s_ppw_entry_id_backup + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + i_m_ct_format + ::: + 1PPE_I + 643 + 1ppe.1 + /Users/piane_ramso/Ya.Disk/Yandex.Disk/Work/biocad/hedge/mae_dataset + 1PPE_I.mae + 1 + 1 + 158 + 1 + 1 + 1 + 1 + 1 + "THE REFINED 2.0 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN BOVINE BETA-TRYPSIN AND CMTI-I, A TRYPSIN INHIBITOR FROM SQUASH SEEDS (CUCURBITA MAXIMA): TOPOLOGICAL SIMILARITY OF THE SQUASH SEED INHIBITORS WITH THE CARBOXYPEPTIDASE A INHIBITOR FROM POTATOES" + 1PPE + 59.28 + 55.47 + 74.59 + 90 + 90 + 90 + "P 21 21 21" + 4 + "HYDROLASE(SERINE PROTEINASE)" + 24-OCT-91 + 3.15 + 0.150999993085861 + 2 + "X-RAY DIFFRACTION" + "E, I" + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 2 + m_atom[436] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + i_m_ribbon_style + i_m_ribbon_color + s_m_ribbon_color_rgb + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + i_pdb_seqres_index + ::: + 1 32 1.045806 16.243501 -11.758674 1 R I 38 "ARG " " N " 7 1 1 2F2FFF N4987 0 1 2 <> 1 33.34 1631 1 + 2 3 1.717287 15.105202 -11.079676 1 R I 2 "ARG " " CA " 6 0 1 A0A0A0 C4988 0 1 -9 006400 1 32.42 1632 1 + 3 2 0.747490 13.951791 -10.856091 1 R I 2 "ARG " " C " 6 0 1 A0A0A0 C4989 0 1 2 <> 1 24.38 1633 1 + 4 15 -0.472792 14.159266 -10.705597 1 R I 75 "ARG " " O " 8 0 1 FF5757 O4990 0 1 2 <> 1 27.42 1634 1 + 5 3 2.243528 15.549650 -9.707256 1 R I 2 "ARG " " CB " 6 0 1 A0A0A0 C4991 0 1 2 <> 1 18.37 1635 1 + 6 3 1.558311 16.839504 -9.363403 1 R I 2 "ARG " " CG " 6 0 1 A0A0A0 C4992 0 1 2 <> 1 13.85 1636 1 + 7 3 2.353141 17.580441 -8.273873 1 R I 2 "ARG " " CD " 6 0 1 A0A0A0 C4993 0 1 2 <> 1 20.56 1637 1 + 8 25 2.258265 16.794240 -7.076598 1 R I 38 "ARG " " NE " 7 0 1 2F2FFF N4994 0 1 2 <> 1 37.25 1638 1 + 9 2 1.276688 16.787280 -6.177455 1 R I 2 "ARG " " CZ " 6 0 1 A0A0A0 C4995 0 1 2 <> 1 28.69 1639 1 + 10 25 0.210799 17.604860 -6.115106 1 R I 38 "ARG " " NH1" 7 0 1 2F2FFF N4996 0 1 2 <> 1 30.8 1640 1 + 11 31 1.594570 16.076692 -5.156031 1 R I 38 "ARG " " NH2" 7 1 1 2F2FFF N4997 0 1 2 <> 1 23.22 1641 1 + 12 25 1.355158 12.800065 -10.856798 2 V I 38 "VAL " " N " 7 0 1 2F2FFF N4998 0 1 2 <> 1 16.32 1642 2 + 13 3 0.608730 11.590119 -10.530758 2 V I 2 "VAL " " CA " 6 0 1 A0A0A0 C4999 0 1 -9 006400 1 15.6 1643 2 + 14 2 0.657538 11.338644 -9.026648 2 V I 2 "VAL " " C " 6 0 1 A0A0A0 C5000 0 1 2 <> 1 14.33 1644 2 + 15 15 1.628172 10.835443 -8.457929 2 V I 75 "VAL " " O " 8 0 1 FF5757 O5001 0 1 2 <> 1 12.69 1645 2 + 16 3 1.101793 10.419460 -11.388193 2 V I 2 "VAL " " CB " 6 0 1 A0A0A0 C5002 0 1 2 <> 1 21.44 1646 2 + 17 3 0.371775 9.084017 -11.149806 2 V I 2 "VAL " " CG1" 6 0 1 A0A0A0 C5003 0 1 2 <> 1 13.21 1647 2 + 18 3 1.115495 10.849804 -12.867967 2 V I 2 "VAL " " CG2" 6 0 1 A0A0A0 C5004 0 1 2 <> 1 15.92 1648 2 + 19 25 -0.424388 11.737257 -8.379170 3 C I 38 "CYS " " N " 7 0 1 2F2FFF N5005 0 1 2 <> 1 15.61 1649 3 + 20 3 -0.491565 11.423272 -6.955715 3 C I 2 "CYS " " CA " 6 0 1 A0A0A0 C5006 0 1 -9 006400 1 8.79 1650 3 + 21 2 -1.739273 10.574160 -6.587587 3 C I 2 "CYS " " C " 6 0 1 A0A0A0 C5007 0 1 2 <> 1 11.83 1651 3 + 22 15 -2.858996 11.059662 -6.708887 3 C I 75 "CYS " " O " 8 0 1 FF5757 O5008 0 1 2 <> 1 3.56 1652 3 + 23 3 -0.438624 12.800897 -6.272657 3 C I 2 "CYS " " CB " 6 0 1 A0A0A0 C5009 0 1 2 <> 1 14.41 1653 3 + 24 49 -0.703035 12.718571 -4.518924 3 C I 13 "CYS " " SG " 16 0 1 E1E11E S5010 0 1 2 <> 1 7.31 1654 3 + 25 25 -1.556005 9.308893 -6.233867 4 P I 38 "PRO " " N " 7 0 1 2F2FFF N5011 0 1 2 <> 1 11.42 1655 4 + 26 3 -2.657262 8.481882 -5.748383 4 P I 2 "PRO " " CA " 6 0 1 A0A0A0 C5012 0 1 -9 006400 1 3 1656 4 + 27 2 -3.370877 9.069250 -4.516739 4 P I 2 "PRO " " C " 6 0 1 A0A0A0 C5013 0 1 2 <> 1 5.11 1657 4 + 28 15 -2.741452 9.740304 -3.697401 4 P I 75 "PRO " " O " 8 0 1 FF5757 O5014 0 1 2 <> 1 3 1658 4 + 29 3 -2.047903 7.164320 -5.407323 4 P I 2 "PRO " " CB " 6 0 1 A0A0A0 C5015 0 1 2 <> 1 3 1659 4 + 30 3 -0.544535 7.404641 -5.400342 4 P I 2 "PRO " " CG " 6 0 1 A0A0A0 C5016 0 1 2 <> 1 14.11 1660 4 + 31 3 -0.269141 8.562817 -6.317336 4 P I 2 "PRO " " CD " 6 0 1 A0A0A0 C5017 0 1 2 <> 1 3.6 1661 4 + 32 25 -4.670457 8.765201 -4.432167 5 R I 38 "ARG " " N " 7 0 1 2F2FFF N5018 0 1 2 <> 1 3 1662 5 + 33 3 -5.578190 9.375627 -3.503402 5 R I 2 "ARG " " CA " 6 0 1 A0A0A0 C5019 0 1 -9 006400 1 13.81 1663 5 + 34 2 -5.641462 8.642245 -2.201079 5 R I 2 "ARG " " C " 6 0 1 A0A0A0 C5020 0 1 2 <> 1 3 1664 5 + 35 15 -6.708649 8.601555 -1.602813 5 R I 75 "ARG " " O " 8 0 1 FF5757 O5021 0 1 2 <> 1 3 1665 5 + 36 3 -6.926035 9.838032 -4.110596 5 R I 2 "ARG " " CB " 6 0 1 A0A0A0 C5022 0 1 2 <> 1 3 1666 5 + 37 3 -6.623034 10.963665 -5.148350 5 R I 2 "ARG " " CG " 6 0 1 A0A0A0 C5023 0 1 2 <> 1 4.47 1667 5 + 38 3 -7.810057 11.433980 -5.988069 5 R I 2 "ARG " " CD " 6 0 1 A0A0A0 C5024 0 1 2 <> 1 3 1668 5 + 39 25 -7.337011 12.640605 -6.614072 5 R I 38 "ARG " " NE " 7 0 1 2F2FFF N5025 0 1 2 <> 1 3 1669 5 + 40 2 -8.128566 13.330951 -7.396128 5 R I 2 "ARG " " CZ " 6 0 1 A0A0A0 C5026 0 1 2 <> 1 6.07 1670 5 + 41 25 -9.333126 12.895115 -7.694484 5 R I 38 "ARG " " NH1" 7 0 1 2F2FFF N5027 0 1 2 <> 1 4.5 1671 5 + 42 31 -7.793412 14.501304 -7.861882 5 R I 38 "ARG " " NH2" 7 1 1 2F2FFF N5028 0 1 2 <> 1 5.62 1672 5 + 43 25 -4.536809 8.016162 -1.844460 6 I I 38 "ILE " " N " 7 0 1 2F2FFF N5029 0 1 2 <> 1 3.77 1673 6 + 44 3 -4.564404 7.287816 -0.487358 6 I I 2 "ILE " " CA " 6 0 1 A0A0A0 C5030 0 1 -9 006400 1 3 1674 6 + 45 2 -4.247546 8.297031 0.634666 6 I I 2 "ILE " " C " 6 0 1 A0A0A0 C5031 0 1 2 <> 1 9.34 1675 6 + 46 15 -3.463788 9.270458 0.448554 6 I I 75 "ILE " " O " 8 0 1 FF5757 O5032 0 1 2 <> 1 5.14 1676 6 + 47 3 -3.490723 6.114571 -0.463308 6 I I 2 "ILE " " CB " 6 0 1 A0A0A0 C5033 0 1 2 <> 1 7.04 1677 6 + 48 3 -3.399666 5.301340 0.844291 6 I I 2 "ILE " " CG1" 6 0 1 A0A0A0 C5034 0 1 2 <> 1 3 1678 6 + 49 3 -2.102026 6.615899 -0.995529 6 I I 2 "ILE " " CG2" 6 0 1 A0A0A0 C5035 0 1 2 <> 1 3.1 1679 6 + 50 3 -2.523588 4.065408 0.638849 6 I I 2 "ILE " " CD1" 6 0 1 A0A0A0 C5036 0 1 2 <> 1 4.89 1680 6 + 51 25 -4.842939 8.000023 1.814835 7 L I 38 "LEU " " N " 7 0 1 2F2FFF N5037 0 1 2 <> 1 11.09 1681 7 + 52 3 -4.508724 8.847783 2.988279 7 L I 2 "LEU " " CA " 6 0 1 A0A0A0 C5038 0 1 -9 006400 1 3 1682 7 + 53 2 -3.248577 8.256209 3.600826 7 L I 2 "LEU " " C " 6 0 1 A0A0A0 C5039 0 1 2 <> 1 12.66 1683 7 + 54 15 -3.256039 7.077016 3.961928 7 L I 75 "LEU " " O " 8 0 1 FF5757 O5040 0 1 2 <> 1 4.25 1684 7 + 55 3 -5.619028 8.775235 4.046422 7 L I 2 "LEU " " CB " 6 0 1 A0A0A0 C5041 0 1 2 <> 1 7.89 1685 7 + 56 3 -5.382164 9.671785 5.320881 7 L I 2 "LEU " " CG " 6 0 1 A0A0A0 C5042 0 1 2 <> 1 13.86 1686 7 + 57 3 -5.018002 11.087306 4.898092 7 L I 2 "LEU " " CD1" 6 0 1 A0A0A0 C5043 0 1 2 <> 1 13.88 1687 7 + 58 3 -6.678247 9.809641 6.153202 7 L I 2 "LEU " " CD2" 6 0 1 A0A0A0 C5044 0 1 2 <> 1 5.11 1688 7 + 59 25 -2.149378 9.036479 3.540554 8 M I 38 "MET " " N " 7 0 1 2F2FFF N5045 0 1 2 <> 1 8.64 1689 8 + 60 3 -0.873765 8.554832 4.018848 8 M I 2 "MET " " CA " 6 0 1 A0A0A0 C5046 0 1 -9 006400 1 3 1690 8 + 61 2 -0.152489 9.618347 4.864452 8 M I 2 "MET " " C " 6 0 1 A0A0A0 C5047 0 1 2 <> 1 11.88 1691 8 + 62 15 0.031395 10.763150 4.423718 8 M I 75 "MET " " O " 8 0 1 FF5757 O5048 0 1 2 <> 1 4.49 1692 8 + 63 3 -0.050889 8.096947 2.809418 8 M I 2 "MET " " CB " 6 0 1 A0A0A0 C5049 0 1 2 <> 1 5.23 1693 8 + 64 3 1.357874 7.561447 3.116747 8 M I 2 "MET " " CG " 6 0 1 A0A0A0 C5050 0 1 2 <> 1 12.17 1694 8 + 65 49 2.225434 6.691542 1.704219 8 M I 13 "MET " " SD " 16 0 1 E1E11E S5051 0 1 2 <> 1 24.21 1695 8 + 66 3 0.787508 5.823917 1.015973 8 M I 2 "MET " " CE " 6 0 1 A0A0A0 C5052 0 1 2 <> 1 21.4 1696 8 + 67 25 0.128010 9.246743 6.130565 9 E I 38 "GLU " " N " 7 0 1 2F2FFF N5053 0 1 2 <> 1 7.23 1697 9 + 68 3 0.891065 10.153975 7.041401 9 E I 2 "GLU " " CA " 6 0 1 A0A0A0 C5054 0 1 -9 006400 1 26.64 1698 9 + 69 2 2.302658 10.332072 6.481645 9 E I 2 "GLU " " C " 6 0 1 A0A0A0 C5055 0 1 2 <> 1 23.44 1699 9 + 70 15 2.879288 9.391588 5.930212 9 E I 75 "GLU " " O " 8 0 1 FF5757 O5056 0 1 2 <> 1 15.55 1700 9 + 71 3 0.991230 9.492016 8.440957 9 E I 2 "GLU " " CB " 6 0 1 A0A0A0 C5057 0 1 2 <> 1 10.59 1701 9 + 72 3 -0.221077 9.794034 9.339298 9 E I 2 "GLU " " CG " 6 0 1 A0A0A0 C5058 0 1 2 <> 1 28.46 1702 9 + 73 2 -0.327914 8.813874 10.515239 9 E I 2 "GLU " " CD " 6 0 1 A0A0A0 C5059 0 1 2 <> 1 17.54 1703 9 + 74 15 0.586118 8.660764 11.345656 9 E I 75 "GLU " " OE1" 8 0 1 FF5757 O5060 0 1 2 <> 1 29.4 1704 9 + 75 18 -1.341461 8.112837 10.688697 9 E I 75 "GLU " " OE2" 8 -1 1 FF5757 O5061 0 1 2 <> 1 26.45 1705 9 + 76 25 2.906096 11.494843 6.624635 10 C I 38 "CYS " " N " 7 0 1 2F2FFF N5062 0 1 2 <> 1 6.88 1706 10 + 77 3 4.330153 11.490020 6.236667 10 C I 2 "CYS " " CA " 6 0 1 A0A0A0 C5063 0 1 -9 006400 1 5.74 1707 10 + 78 2 5.130591 12.453247 7.137249 10 C I 2 "CYS " " C " 6 0 1 A0A0A0 C5064 0 1 2 <> 1 33.94 1708 10 + 79 15 4.551753 13.385017 7.700049 10 C I 75 "CYS " " O " 8 0 1 FF5757 O5065 0 1 2 <> 1 14.26 1709 10 + 80 3 4.373110 11.933778 4.780072 10 C I 2 "CYS " " CB " 6 0 1 A0A0A0 C5066 0 1 2 <> 1 3 1710 10 + 81 49 3.465456 13.474065 4.536768 10 C I 13 "CYS " " SG " 16 0 1 E1E11E S5067 0 1 2 <> 1 5.5 1711 10 + 82 25 6.445284 12.443447 7.028802 11 K I 38 "LYS " " N " 7 0 1 2F2FFF N5068 0 1 2 <> 1 23.7 1712 11 + 83 3 7.263938 13.544174 7.606976 11 K I 2 "LYS " " CA " 6 0 1 A0A0A0 C5069 0 1 -9 006400 1 11.76 1713 11 + 84 2 8.140598 14.223976 6.559349 11 K I 2 "LYS " " C " 6 0 1 A0A0A0 C5070 0 1 2 <> 1 12.95 1714 11 + 85 15 8.540002 15.388412 6.721343 11 K I 75 "LYS " " O " 8 0 1 FF5757 O5071 0 1 2 <> 1 12.13 1715 11 + 86 3 8.197942 12.996003 8.680271 11 K I 2 "LYS " " CB " 6 0 1 A0A0A0 C5072 0 1 2 <> 1 17.39 1716 11 + 87 3 7.470667 12.823151 10.018331 11 K I 2 "LYS " " CG " 6 0 1 A0A0A0 C5073 0 1 2 <> 1 30.12 1717 11 + 88 3 8.448700 12.517681 11.169047 11 K I 2 "LYS " " CD " 6 0 1 A0A0A0 C5074 0 1 2 <> 0 32.78 1718 11 + 89 3 7.972283 11.354414 12.062358 11 K I 2 "LYS " " CE " 6 0 1 A0A0A0 C5075 0 1 2 <> 1 39.14 1719 11 + 90 32 8.448078 10.089046 11.525921 11 K I 38 "LYS " " NZ " 7 1 1 2F2FFF N5076 0 1 2 <> 1 43.85 1720 11 + 91 25 8.472112 13.448161 5.527441 12 K I 38 "LYS " " N " 7 0 1 2F2FFF N5077 0 1 2 <> 1 13.8 1721 12 + 92 3 9.101618 14.090751 4.399935 12 K I 2 "LYS " " CA " 6 0 1 A0A0A0 C5078 0 1 -9 006400 1 13.15 1722 12 + 93 2 8.496289 13.671224 3.077445 12 K I 2 "LYS " " C " 6 0 1 A0A0A0 C5079 0 1 2 <> 1 22.23 1723 12 + 94 15 7.787434 12.668160 3.079872 12 K I 75 "LYS " " O " 8 0 1 FF5757 O5080 0 1 2 <> 1 8.06 1724 12 + 95 3 10.582550 13.815263 4.351306 12 K I 2 "LYS " " CB " 6 0 1 A0A0A0 C5081 0 1 2 <> 1 11.87 1725 12 + 96 3 10.835900 12.366271 4.594159 12 K I 2 "LYS " " CG " 6 0 1 A0A0A0 C5082 0 1 2 <> 1 11.39 1726 12 + 97 3 11.912376 12.320120 5.693142 12 K I 2 "LYS " " CD " 6 0 1 A0A0A0 C5083 0 1 2 <> 1 31.1 1727 12 + 98 3 13.031162 11.479024 5.162916 12 K I 2 "LYS " " CE " 6 0 1 A0A0A0 C5084 0 1 2 <> 1 42.73 1728 12 + 99 32 12.358721 10.295819 4.640180 12 K I 38 "LYS " " NZ " 7 1 1 2F2FFF N5085 0 1 2 <> 1 41.01 1729 12 + 100 25 8.804198 14.482827 2.038855 13 D I 38 "ASP " " N " 7 0 1 2F2FFF N5086 0 1 2 <> 1 11.51 1730 13 + 101 3 8.259692 14.187467 0.700022 13 D I 2 "ASP " " CA " 6 0 1 A0A0A0 C5087 0 1 -9 006400 1 8.27 1731 13 + 102 2 8.449073 12.715508 0.333774 13 D I 2 "ASP " " C " 6 0 1 A0A0A0 C5088 0 1 2 <> 1 18.87 1732 13 + 103 15 7.560651 12.099860 -0.244334 13 D I 75 "ASP " " O " 8 0 1 FF5757 O5089 0 1 2 <> 1 27.37 1733 13 + 104 3 8.880381 15.038154 -0.422926 13 D I 2 "ASP " " CB " 6 0 1 A0A0A0 C5090 0 1 2 <> 1 24.47 1734 13 + 105 2 8.356086 16.461405 -0.319456 13 D I 2 "ASP " " CG " 6 0 1 A0A0A0 C5091 0 1 2 <> 1 13.86 1735 13 + 106 15 7.345264 16.767759 0.353191 13 D I 75 "ASP " " OD1" 8 0 1 FF5757 O5092 0 1 2 <> 1 8.36 1736 13 + 107 18 8.947157 17.375652 -0.918106 13 D I 75 "ASP " " OD2" 8 -1 1 FF5757 O5093 0 1 2 <> 1 10.42 1737 13 + 108 25 9.630903 12.246244 0.643401 14 S I 38 "SER " " N " 7 0 1 2F2FFF N5094 0 1 2 <> 1 5.77 1738 14 + 109 3 10.159579 10.917700 0.230066 14 S I 2 "SER " " CA " 6 0 1 A0A0A0 C5095 0 1 -9 006400 1 8.51 1739 14 + 110 2 9.368536 9.807006 0.906111 14 S I 2 "SER " " C " 6 0 1 A0A0A0 C5096 0 1 2 <> 1 3.52 1740 14 + 111 15 9.251394 8.714621 0.374702 14 S I 75 "SER " " O " 8 0 1 FF5757 O5097 0 1 2 <> 1 13.85 1741 14 + 112 3 11.647918 10.796247 0.640994 14 S I 2 "SER " " CB " 6 0 1 A0A0A0 C5098 0 1 2 <> 1 20.5 1742 14 + 113 16 11.748790 10.445801 2.024799 14 S I 75 "SER " " OG " 8 0 1 FF5757 O5099 0 1 2 <> 1 24.94 1743 14 + 114 25 8.622238 10.183979 1.925072 15 D I 38 "ASP " " N " 7 0 1 2F2FFF N5100 0 1 2 <> 1 5.92 1744 15 + 115 3 7.690465 9.184941 2.488788 15 D I 2 "ASP " " CA " 6 0 1 A0A0A0 C5101 0 1 -9 006400 1 10.99 1745 15 + 116 2 6.531018 8.829324 1.542970 15 D I 2 "ASP " " C " 6 0 1 A0A0A0 C5102 0 1 2 <> 1 22.47 1746 15 + 117 15 5.775759 7.919367 1.867997 15 D I 75 "ASP " " O " 8 0 1 FF5757 O5103 0 1 2 <> 1 12.29 1747 15 + 118 3 7.082890 9.737813 3.788750 15 D I 2 "ASP " " CB " 6 0 1 A0A0A0 C5104 0 1 2 <> 1 9.99 1748 15 + 119 2 8.147609 9.849107 4.897055 15 D I 2 "ASP " " CG " 6 0 1 A0A0A0 C5105 0 1 2 <> 1 13.56 1749 15 + 120 15 9.247937 9.251730 4.828617 15 D I 75 "ASP " " OD1" 8 0 1 FF5757 O5106 0 1 2 <> 1 16.33 1750 15 + 121 18 7.931089 10.564002 5.904247 15 D I 75 "ASP " " OD2" 8 -1 1 FF5757 O5107 0 1 2 <> 1 14.39 1751 15 + 122 25 6.234317 9.685081 0.574746 16 C I 38 "CYS " " N " 7 0 1 2F2FFF N5108 0 1 2 <> 1 4.27 1752 16 + 123 3 4.943537 9.578983 -0.113980 16 C I 2 "CYS " " CA " 6 0 1 A0A0A0 C5109 0 1 -9 006400 1 3 1753 16 + 124 2 4.961104 8.632525 -1.320004 16 C I 2 "CYS " " C " 6 0 1 A0A0A0 C5110 0 1 2 <> 1 11.88 1754 16 + 125 15 6.021679 8.462767 -1.896043 16 C I 75 "CYS " " O " 8 0 1 FF5757 O5111 0 1 2 <> 1 15.03 1755 16 + 126 3 4.454221 10.963313 -0.524556 16 C I 2 "CYS " " CB " 6 0 1 A0A0A0 C5112 0 1 2 <> 1 3 1756 16 + 127 49 4.083781 11.918729 0.943548 16 C I 13 "CYS " " SG " 16 0 1 E1E11E S5113 0 1 2 <> 1 5.76 1757 16 + 128 25 3.767011 8.303807 -1.885064 17 L I 38 "LEU " " N " 7 0 1 2F2FFF N5114 0 1 2 <> 1 12.85 1758 17 + 129 3 3.782724 7.514171 -3.133722 17 L I 2 "LEU " " CA " 6 0 1 A0A0A0 C5115 0 1 -9 006400 1 10.24 1759 17 + 130 2 3.968750 8.411663 -4.351761 17 L I 2 "LEU " " C " 6 0 1 A0A0A0 C5116 0 1 2 <> 1 6.48 1760 17 + 131 15 3.298480 9.425171 -4.468644 17 L I 75 "LEU " " O " 8 0 1 FF5757 O5117 0 1 2 <> 1 11.35 1761 17 + 132 3 2.528393 6.670042 -3.374418 17 L I 2 "LEU " " CB " 6 0 1 A0A0A0 C5118 0 1 2 <> 1 9.83 1762 17 + 133 3 2.201692 5.543789 -2.410365 17 L I 2 "LEU " " CG " 6 0 1 A0A0A0 C5119 0 1 2 <> 1 14.51 1763 17 + 134 3 0.941164 4.777167 -2.887924 17 L I 2 "LEU " " CD1" 6 0 1 A0A0A0 C5120 0 1 2 <> 1 14.44 1764 17 + 135 3 3.395527 4.575184 -2.383637 17 L I 2 "LEU " " CD2" 6 0 1 A0A0A0 C5121 0 1 2 <> 1 22.84 1765 17 + 136 25 4.551886 7.830215 -5.395881 18 A I 38 "ALA " " N " 7 0 1 2F2FFF N5122 0 1 2 <> 1 10.63 1766 18 + 137 3 4.476751 8.417120 -6.762069 18 A I 2 "ALA " " CA " 6 0 1 A0A0A0 C5123 0 1 -9 006400 1 10.47 1767 18 + 138 2 4.984112 9.842057 -6.819380 18 A I 2 "ALA " " C " 6 0 1 A0A0A0 C5124 0 1 2 <> 1 12.73 1768 18 + 139 15 6.001936 10.146113 -6.226262 18 A I 75 "ALA " " O " 8 0 1 FF5757 O5125 0 1 2 <> 1 19.62 1769 18 + 140 3 3.107102 8.298336 -7.502937 18 A I 2 "ALA " " CB " 6 0 1 A0A0A0 C5126 0 1 2 <> 1 3 1770 18 + 141 25 4.200119 10.731138 -7.347498 19 E I 38 "GLU " " N " 7 0 1 2F2FFF N5127 0 1 2 <> 1 5.57 1771 19 + 142 3 4.583686 12.123998 -7.240364 19 E I 2 "GLU " " CA " 6 0 1 A0A0A0 C5128 0 1 -9 006400 1 3 1772 19 + 143 2 3.626226 12.887564 -6.353421 19 E I 2 "GLU " " C " 6 0 1 A0A0A0 C5129 0 1 2 <> 1 3 1773 19 + 144 15 3.601145 14.118882 -6.447569 19 E I 75 "GLU " " O " 8 0 1 FF5757 O5130 0 1 2 <> 1 8.05 1774 19 + 145 3 4.524169 12.830895 -8.582883 19 E I 2 "GLU " " CB " 6 0 1 A0A0A0 C5131 0 1 2 <> 1 10.47 1775 19 + 146 3 5.575086 12.263785 -9.583035 19 E I 2 "GLU " " CG " 6 0 1 A0A0A0 C5132 0 1 2 <> 1 18.79 1776 19 + 147 2 4.917595 11.821485 -10.877162 19 E I 2 "GLU " " CD " 6 0 1 A0A0A0 C5133 0 1 2 <> 1 62.93 1777 19 + 148 15 4.333878 12.677903 -11.611360 19 E I 75 "GLU " " OE1" 8 0 1 FF5757 O5134 0 1 2 <> 1 37.65 1778 19 + 149 18 4.948696 10.590135 -11.190261 19 E I 75 "GLU " " OE2" 8 -1 1 FF5757 O5135 0 1 2 <> 1 52.39 1779 19 + 150 25 3.240081 12.213385 -5.294709 20 C I 38 "CYS " " N " 7 0 1 2F2FFF N5136 0 1 2 <> 1 5.82 1780 20 + 151 3 2.684669 12.992998 -4.181090 20 C I 2 "CYS " " CA " 6 0 1 A0A0A0 C5137 0 1 -9 006400 1 18.76 1781 20 + 152 2 3.782903 13.727130 -3.404534 20 C I 2 "CYS " " C " 6 0 1 A0A0A0 C5138 0 1 2 <> 1 12.93 1782 20 + 153 15 4.844064 13.139715 -3.229773 20 C I 75 "CYS " " O " 8 0 1 FF5757 O5139 0 1 2 <> 1 14.38 1783 20 + 154 3 1.958618 12.081166 -3.200880 20 C I 2 "CYS " " CB " 6 0 1 A0A0A0 C5140 0 1 2 <> 1 4.6 1784 20 + 155 49 0.486427 11.243685 -3.844169 20 C I 13 "CYS " " SG " 16 0 1 E1E11E S5141 0 1 2 <> 1 6.41 1785 20 + 156 25 3.435704 14.775859 -2.683412 21 V I 38 "VAL " " N " 7 0 1 2F2FFF N5142 0 1 2 <> 1 3 1786 21 + 157 3 4.456281 15.347746 -1.762502 21 V I 2 "VAL " " CA " 6 0 1 A0A0A0 C5143 0 1 -9 006400 1 10.33 1787 21 + 158 2 3.917174 15.373666 -0.330088 21 V I 2 "VAL " " C " 6 0 1 A0A0A0 C5144 0 1 2 <> 1 19.31 1788 21 + 159 15 2.723108 15.144151 -0.145273 21 V I 75 "VAL " " O " 8 0 1 FF5757 O5145 0 1 2 <> 1 9.47 1789 21 + 160 3 4.789378 16.773421 -2.244070 21 V I 2 "VAL " " CB " 6 0 1 A0A0A0 C5146 0 1 2 <> 1 3.03 1790 21 + 161 3 5.391385 16.787066 -3.676691 21 V I 2 "VAL " " CG1" 6 0 1 A0A0A0 C5147 0 1 2 <> 1 3.69 1791 21 + 162 3 3.512643 17.666518 -2.179124 21 V I 2 "VAL " " CG2" 6 0 1 A0A0A0 C5148 0 1 2 <> 1 8.57 1792 21 + 163 25 4.770925 15.650293 0.664713 22 C I 38 "CYS " " N " 7 0 1 2F2FFF N5149 0 1 2 <> 1 7.02 1793 22 + 164 3 4.308918 15.629006 2.043274 22 C I 2 "CYS " " CA 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2 "HID " " CD2" 6 0 1 A0A0A0 C5179 0 1 2 <> 1 40.2 1823 25 + 194 2 -2.747365 22.278304 7.153887 25 H I 2 "HID " " CE1" 6 0 1 A0A0A0 C5180 0 1 2 <> 1 43.88 1824 25 + 195 25 -2.470231 22.615686 8.515932 25 H I 38 "HID " " NE2" 7 0 1 2F2FFF N5181 0 1 2 <> 1 45.93 1825 25 + 196 25 1.165001 16.959049 7.690474 26 G I 38 "GLY " " N " 7 0 1 2F2FFF N5182 0 1 2 <> 1 9.4 1826 26 + 197 3 1.761288 15.662206 7.904113 26 G I 2 "GLY " " CA " 6 0 1 A0A0A0 C5183 0 1 -9 006400 1 3 1827 26 + 198 2 1.033416 14.587815 7.095606 26 G I 2 "GLY " " C " 6 0 1 A0A0A0 C5184 0 1 2 <> 1 6.2 1828 26 + 199 15 1.155055 13.390251 7.402335 26 G I 75 "GLY " " O " 8 0 1 FF5757 O5185 0 1 2 <> 1 9.81 1829 26 + 200 25 0.416555 15.009390 6.040356 27 Y I 38 "TYR " " N " 7 0 1 2F2FFF N5186 0 1 2 <> 1 3 1830 27 + 201 3 -0.206800 14.018914 5.137534 27 Y I 2 "TYR " " CA " 6 0 1 A0A0A0 C5187 0 1 -9 006400 1 3 1831 27 + 202 2 0.277743 14.216958 3.691666 27 Y I 2 "TYR " " C " 6 0 1 A0A0A0 C5188 0 1 2 <> 1 5.39 1832 27 + 203 15 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"HD22" 1 0 0 FFFFFF H291 -1 0 1 <> <> <> <> <> + 292 41 -7.008809 8.823032 6.477907 7 L I 21 "LEU " "HD23" 1 0 0 FFFFFF H292 -1 0 1 <> <> <> <> <> + 293 43 -2.212406 9.969004 3.157767 8 M I 21 "MET " " H " 1 0 1 FFFFFF H293 -1 0 1 <> <> <> <> <> + 294 41 -1.056175 7.686416 4.651840 8 M I 21 "MET " " HA " 1 0 0 FFFFFF H294 -1 0 1 <> <> <> <> <> + 295 41 0.023913 8.916238 2.094389 8 M I 21 "MET " " HB3" 1 0 0 FFFFFF H295 -1 0 1 <> <> <> <> <> + 296 41 -0.610801 7.340915 2.258951 8 M I 21 "MET " " HB2" 1 0 0 FFFFFF H296 -1 0 1 <> <> <> <> <> + 297 41 1.308886 6.892142 3.975661 8 M I 21 "MET " " HG3" 1 0 0 FFFFFF H297 -1 0 1 <> <> <> <> <> + 298 41 1.983569 8.379269 3.474200 8 M I 21 "MET " " HG2" 1 0 0 FFFFFF H298 -1 0 1 <> <> <> <> <> + 299 41 1.096239 5.237720 0.150434 8 M I 21 "MET " " HE1" 1 0 0 FFFFFF H299 -1 0 1 <> <> <> <> <> + 300 41 0.366567 5.160864 1.771795 8 M I 21 "MET " " HE2" 1 0 0 FFFFFF H300 -1 0 1 <> <> <> <> <> + 301 41 0.034927 6.551365 0.711767 8 M I 21 "MET " " HE3" 1 0 0 FFFFFF H301 -1 0 1 <> <> <> <> <> + 302 43 -0.178233 8.347046 6.472412 9 E I 21 "GLU " " H " 1 0 1 FFFFFF H302 -1 0 1 <> <> <> <> <> + 303 41 0.391116 11.119643 7.116474 9 E I 21 "GLU " " HA " 1 0 0 FFFFFF H303 -1 0 1 <> <> <> <> <> + 304 41 1.901804 9.828880 8.936416 9 E I 21 "GLU " " HB3" 1 0 0 FFFFFF H304 -1 0 1 <> <> <> <> <> + 305 41 1.095754 8.413300 8.324566 9 E I 21 "GLU " " HB2" 1 0 0 FFFFFF H305 -1 0 1 <> <> <> <> <> + 306 41 -1.133408 9.747606 8.744657 9 E I 21 "GLU " " HG3" 1 0 0 FFFFFF H306 -1 0 1 <> <> <> <> <> + 307 41 -0.144323 10.811896 9.721614 9 E I 21 "GLU " " HG2" 1 0 0 FFFFFF H307 -1 0 1 <> <> <> <> <> + 308 43 2.392147 12.290903 6.974271 10 C I 21 "CYS " " H " 1 0 1 FFFFFF H308 -1 0 1 <> <> <> <> <> + 309 41 4.733057 10.481209 6.326499 10 C I 21 "CYS " " HA " 1 0 0 FFFFFF H309 -1 0 1 <> <> <> <> <> + 310 41 3.941865 11.155259 4.150758 10 C I 21 "CYS " " HB3" 1 0 0 FFFFFF H310 -1 0 1 <> <> <> <> <> + 311 41 5.409921 12.071269 4.473119 10 C I 21 "CYS " " HB2" 1 0 0 FFFFFF H311 -1 0 1 <> <> <> <> <> + 312 43 6.906810 11.683622 6.549469 11 K I 21 "LYS " " H " 1 0 1 FFFFFF H312 -1 0 1 <> <> <> <> <> + 313 41 6.601525 14.285329 8.054186 11 K I 21 "LYS " " HA " 1 0 0 FFFFFF H313 -1 0 1 <> <> <> <> <> + 314 41 9.039930 13.675915 8.810188 11 K I 21 "LYS " " HB3" 1 0 0 FFFFFF H314 -1 0 1 <> <> <> <> <> + 315 41 8.596909 12.034419 8.357343 11 K I 21 "LYS " " HB2" 1 0 0 FFFFFF H315 -1 0 1 <> <> <> <> <> + 316 41 6.745060 12.014071 9.934765 11 K I 21 "LYS " " HG3" 1 0 0 FFFFFF H316 -1 0 1 <> <> <> <> <> + 317 41 6.912987 13.731124 10.247849 11 K I 21 "LYS " " HG2" 1 0 0 FFFFFF H317 -1 0 1 <> <> <> <> <> + 318 41 8.581427 13.411557 11.778531 11 K I 21 "LYS " " HD3" 1 0 0 FFFFFF H318 -1 0 1 <> <> <> <> <> + 319 41 9.429544 12.279969 10.757296 11 K I 21 "LYS " " HD2" 1 0 0 FFFFFF H319 -1 0 1 <> <> <> <> <> + 320 41 6.882901 11.346858 12.098283 11 K I 21 "LYS " " HE3" 1 0 0 FFFFFF H320 -1 0 1 <> <> <> <> <> + 321 41 8.360217 11.489560 13.071984 11 K I 21 "LYS " " HE2" 1 0 0 FFFFFF H321 -1 0 1 <> <> <> <> <> + 322 44 8.132236 9.332624 12.115979 11 K I 21 "LYS " " HZ1" 1 0 1 FFFFFF H322 -1 0 1 <> <> <> <> <> + 323 44 8.085236 9.960988 10.592087 11 K I 21 "LYS " " HZ2" 1 0 1 FFFFFF H323 -1 0 1 <> <> <> <> <> + 324 44 9.457644 10.093556 11.496643 11 K I 21 "LYS " " HZ3" 1 0 1 FFFFFF H324 -1 0 1 <> <> <> <> <> + 325 43 8.280147 12.457062 5.558602 12 K I 21 "LYS " " H " 1 0 1 FFFFFF H325 -1 0 1 <> <> <> <> <> + 326 41 8.963441 15.166711 4.506316 12 K I 21 "LYS " " HA " 1 0 0 FFFFFF H326 -1 0 1 <> <> <> <> <> + 327 41 11.086920 14.405269 5.116554 12 K I 21 "LYS " " HB3" 1 0 0 FFFFFF H327 -1 0 1 <> <> <> <> <> + 328 41 10.971459 14.092616 3.371549 12 K I 21 "LYS " " HB2" 1 0 0 FFFFFF H328 -1 0 1 <> <> <> <> <> + 329 41 11.227591 11.910278 3.684901 12 K I 21 "LYS " " HG3" 1 0 0 FFFFFF H329 -1 0 1 <> <> <> <> <> + 330 41 9.923646 11.896257 4.961553 12 K I 21 "LYS " " HG2" 1 0 0 FFFFFF H330 -1 0 1 <> <> <> <> <> + 331 41 11.498681 11.851758 6.586222 12 K I 21 "LYS " " HD3" 1 0 0 FFFFFF H331 -1 0 1 <> <> <> <> <> + 332 41 12.277256 13.329036 5.885629 12 K I 21 "LYS " " HD2" 1 0 0 FFFFFF H332 -1 0 1 <> <> <> <> <> + 333 41 13.684556 11.188294 5.985505 12 K I 21 "LYS " " HE3" 1 0 0 FFFFFF H333 -1 0 1 <> <> <> <> <> + 334 41 13.521524 12.005983 4.344405 12 K I 21 "LYS " " HE2" 1 0 0 FFFFFF H334 -1 0 1 <> <> <> <> <> + 335 44 13.043737 9.660923 4.255786 12 K I 21 "LYS " " HZ1" 1 0 1 FFFFFF H335 -1 0 1 <> <> <> <> <> + 336 44 11.855978 9.836570 5.386129 12 K I 21 "LYS " " HZ2" 1 0 1 FFFFFF H336 -1 0 1 <> <> <> <> <> + 337 44 11.709925 10.569090 3.915964 12 K I 21 "LYS " " HZ3" 1 0 1 FFFFFF H337 -1 0 1 <> <> <> <> <> + 338 43 9.402552 15.283496 2.183769 13 D I 21 "ASP " " H " 1 0 1 FFFFFF H338 -1 0 1 <> <> <> <> <> + 339 41 7.189227 14.391754 0.721711 13 D I 21 "ASP " " HA " 1 0 0 FFFFFF H339 -1 0 1 <> <> <> <> <> + 340 41 8.604544 14.619072 -1.390595 13 D I 21 "ASP " " HB3" 1 0 0 FFFFFF H340 -1 0 1 <> <> <> <> <> + 341 41 9.965293 15.042353 -0.317812 13 D I 21 "ASP " " HB2" 1 0 0 FFFFFF H341 -1 0 1 <> <> <> <> <> + 342 43 10.262427 12.799043 1.205264 14 S I 21 "SER " " H " 1 0 1 FFFFFF H342 -1 0 1 <> <> <> <> <> + 343 41 10.073912 10.815375 -0.851734 14 S I 21 "SER " " HA " 1 0 0 FFFFFF H343 -1 0 1 <> <> <> <> <> + 344 41 12.150606 11.748171 0.469982 14 S I 21 "SER " " HB3" 1 0 0 FFFFFF H344 -1 0 1 <> <> <> <> <> + 345 41 12.130105 10.028441 0.035958 14 S I 21 "SER " " HB2" 1 0 0 FFFFFF H345 -1 0 1 <> <> <> <> <> + 346 42 12.674003 10.372820 2.270269 14 S I 21 "SER " " HG " 1 0 1 FFFFFF H346 -1 0 1 <> <> <> <> <> + 347 43 8.701343 11.122839 2.288917 15 D I 21 "ASP " " H " 1 0 1 FFFFFF H347 -1 0 1 <> <> <> <> <> + 348 41 8.246863 8.276506 2.719584 15 D I 21 "ASP " " HA " 1 0 0 FFFFFF H348 -1 0 1 <> <> <> <> <> + 349 41 6.279583 9.080731 4.121979 15 D I 21 "ASP " " HB3" 1 0 0 FFFFFF H349 -1 0 1 <> <> <> <> <> + 350 41 6.652781 10.721173 3.598727 15 D I 21 "ASP " " HB2" 1 0 0 FFFFFF H350 -1 0 1 <> <> <> <> <> + 351 43 6.895085 10.403770 0.315955 16 C I 21 "CYS " " H " 1 0 1 FFFFFF H351 -1 0 1 <> <> <> <> <> + 352 41 4.225173 9.179620 0.601955 16 C I 21 "CYS " " HA " 1 0 0 FFFFFF H352 -1 0 1 <> <> <> <> <> + 353 41 3.553603 10.865074 -1.130639 16 C I 21 "CYS " " HB3" 1 0 0 FFFFFF H353 -1 0 1 <> <> <> <> <> + 354 41 5.231219 11.467355 -1.099287 16 C I 21 "CYS " " HB2" 1 0 0 FFFFFF H354 -1 0 1 <> <> <> <> <> + 355 43 2.904386 8.599027 -1.450525 17 L I 21 "LEU " " H " 1 0 1 FFFFFF H355 -1 0 1 <> <> <> <> <> + 356 41 4.635173 6.836471 -3.087324 17 L I 21 "LEU " " HA " 1 0 0 FFFFFF H356 -1 0 1 <> <> <> <> <> + 357 41 2.556604 6.272618 -4.388991 17 L I 21 "LEU " " HB3" 1 0 0 FFFFFF H357 -1 0 1 <> <> <> <> <> + 358 41 1.665233 7.330787 -3.454856 17 L I 21 "LEU " " HB2" 1 0 0 FFFFFF H358 -1 0 1 <> <> <> <> <> + 359 41 2.032024 5.948832 -1.412742 17 L I 21 "LEU " " HG " 1 0 0 FFFFFF H359 -1 0 1 <> <> <> <> <> + 360 41 0.717852 3.972193 -2.187746 17 L I 21 "LEU " "HD11" 1 0 0 FFFFFF H360 -1 0 1 <> <> <> <> <> + 361 41 0.094716 5.462301 -2.935021 17 L I 21 "LEU " "HD12" 1 0 0 FFFFFF H361 -1 0 1 <> <> <> <> <> + 362 41 1.123634 4.357382 -3.877159 17 L I 21 "LEU " "HD13" 1 0 0 FFFFFF H362 -1 0 1 <> <> <> <> <> + 363 41 3.184017 3.755870 -1.696549 17 L I 21 "LEU " "HD21" 1 0 0 FFFFFF H363 -1 0 1 <> <> <> <> <> + 364 41 3.562531 4.175836 -3.384002 17 L I 21 "LEU " "HD22" 1 0 0 FFFFFF H364 -1 0 1 <> <> <> <> <> + 365 41 4.287552 5.106220 -2.051384 17 L I 21 "LEU " "HD23" 1 0 0 FFFFFF H365 -1 0 1 <> <> <> <> <> + 366 43 5.062473 6.967427 -5.273415 18 A I 21 "ALA " " H " 1 0 1 FFFFFF H366 -1 0 1 <> <> <> <> <> + 367 41 5.178776 7.838171 -7.362135 18 A I 21 "ALA " " HA " 1 0 0 FFFFFF H367 -1 0 1 <> <> <> <> <> + 368 41 3.183515 8.763455 -8.485752 18 A I 21 "ALA " " HB1" 1 0 0 FFFFFF H368 -1 0 1 <> <> <> <> <> + 369 41 2.846066 7.246403 -7.618677 18 A I 21 "ALA " " HB2" 1 0 0 FFFFFF H369 -1 0 1 <> <> <> <> <> + 370 41 2.334412 8.802129 -6.922208 18 A I 21 "ALA " " HB3" 1 0 0 FFFFFF H370 -1 0 1 <> <> <> <> <> + 371 43 3.352502 10.443046 -7.815099 19 E I 21 "GLU " " H " 1 0 1 FFFFFF H371 -1 0 1 <> <> <> <> <> + 372 41 5.592887 12.194812 -6.834659 19 E I 21 "GLU " " HA " 1 0 0 FFFFFF H372 -1 0 1 <> <> <> <> <> + 373 41 4.698740 13.897201 -8.439303 19 E I 21 "GLU " " HB3" 1 0 0 FFFFFF H373 -1 0 1 <> <> <> <> <> + 374 41 3.525493 12.722323 -9.005918 19 E I 21 "GLU " " HB2" 1 0 0 FFFFFF H374 -1 0 1 <> <> <> <> <> + 375 41 6.088069 11.416218 -9.128525 19 E I 21 "GLU " " HG3" 1 0 0 FFFFFF H375 -1 0 1 <> <> <> <> <> + 376 41 6.321093 13.028855 -9.798075 19 E I 21 "GLU " " HG2" 1 0 0 FFFFFF H376 -1 0 1 <> <> <> <> <> + 377 43 3.332430 11.207809 -5.274979 20 C I 21 "CYS " " H " 1 0 1 FFFFFF H377 -1 0 1 <> <> <> <> <> + 378 41 1.979163 13.724051 -4.575960 20 C I 21 "CYS " " HA " 1 0 0 FFFFFF H378 -1 0 1 <> <> <> <> <> + 379 41 1.688691 12.651007 -2.311769 20 C I 21 "CYS " " HB3" 1 0 0 FFFFFF H379 -1 0 1 <> <> <> <> <> + 380 41 2.656683 11.337327 -2.816809 20 C I 21 "CYS " " HB2" 1 0 0 FFFFFF H380 -1 0 1 <> <> <> <> <> + 381 43 2.506069 15.161506 -2.767990 21 V I 21 "VAL " " H " 1 0 1 FFFFFF H381 -1 0 1 <> <> <> <> <> + 382 41 5.357344 14.735418 -1.797721 21 V I 21 "VAL " " HA " 1 0 0 FFFFFF H382 -1 0 1 <> <> <> <> <> + 383 41 5.529693 17.194294 -1.563703 21 V I 21 "VAL " " HB " 1 0 0 FFFFFF H383 -1 0 1 <> <> <> <> <> + 384 41 5.608932 17.814022 -3.970177 21 V I 21 "VAL " "HG11" 1 0 0 FFFFFF H384 -1 0 1 <> <> <> <> <> + 385 41 6.311694 16.203158 -3.690211 21 V I 21 "VAL " "HG12" 1 0 0 FFFFFF H385 -1 0 1 <> <> <> <> <> + 386 41 4.676378 16.353603 -4.375959 21 V I 21 "VAL " "HG13" 1 0 0 FFFFFF H386 -1 0 1 <> <> <> <> <> + 387 41 3.754799 18.672863 -2.520784 21 V I 21 "VAL " "HG21" 1 0 0 FFFFFF H387 -1 0 1 <> <> <> <> <> + 388 41 2.738986 17.242400 -2.819185 21 V I 21 "VAL " "HG22" 1 0 0 FFFFFF H388 -1 0 1 <> <> <> <> <> + 389 41 3.150486 17.709421 -1.151942 21 V I 21 "VAL " "HG23" 1 0 0 FFFFFF H389 -1 0 1 <> <> <> <> <> + 390 43 5.733778 15.873170 0.456535 22 C I 21 "CYS " " H " 1 0 1 FFFFFF H390 -1 0 1 <> <> <> <> <> + 391 41 3.487007 14.922976 2.161951 22 C I 21 "CYS " " HA " 1 0 0 FFFFFF H391 -1 0 1 <> <> <> <> <> + 392 41 6.169277 16.101679 2.975397 22 C I 21 "CYS " " HB3" 1 0 0 FFFFFF H392 -1 0 1 <> <> <> <> <> + 393 41 5.952754 14.402599 2.632286 22 C I 21 "CYS " " HB2" 1 0 0 FFFFFF H393 -1 0 1 <> <> <> <> <> + 394 43 1.962470 16.406932 2.729695 23 L I 21 "LEU " " H " 1 0 1 FFFFFF H394 -1 0 1 <> <> <> <> <> + 395 41 2.899936 19.253510 2.345832 23 L I 21 "LEU " " HA " 1 0 0 FFFFFF H395 -1 0 1 <> <> <> <> <> + 396 41 0.433038 19.740178 2.552900 23 L I 21 "LEU " " HB3" 1 0 0 FFFFFF H396 -1 0 1 <> <> <> <> <> + 397 41 0.169439 17.983175 2.794738 23 L I 21 "LEU " " HB2" 1 0 0 FFFFFF H397 -1 0 1 <> <> <> <> <> + 398 41 1.503163 17.663741 0.628220 23 L I 21 "LEU " " HG " 1 0 0 FFFFFF H398 -1 0 1 <> <> <> <> <> + 399 41 -0.501242 18.075035 -0.754765 23 L I 21 "LEU " "HD11" 1 0 0 FFFFFF H399 -1 0 1 <> <> <> <> <> + 400 41 -0.917709 17.333008 0.808274 23 L I 21 "LEU " "HD12" 1 0 0 FFFFFF H400 -1 0 1 <> <> <> <> <> + 401 41 -1.187427 19.072925 0.549270 23 L I 21 "LEU " "HD13" 1 0 0 FFFFFF H401 -1 0 1 <> <> <> <> <> + 402 41 1.542185 19.635912 -0.892345 23 L I 21 "LEU " "HD21" 1 0 0 FFFFFF H402 -1 0 1 <> <> <> <> <> + 403 41 0.884452 20.646122 0.416854 23 L I 21 "LEU " "HD22" 1 0 0 FFFFFF H403 -1 0 1 <> <> <> <> <> + 404 41 2.500387 19.918701 0.580414 23 L I 21 "LEU " "HD23" 1 0 0 FFFFFF H404 -1 0 1 <> <> <> <> <> + 405 43 2.098827 20.918258 3.870847 24 E I 21 "GLU " " H " 1 0 1 FFFFFF H405 -1 0 1 <> <> <> <> <> + 406 41 3.141687 21.119977 6.223796 24 E I 21 "GLU " " HA " 1 0 0 FFFFFF H406 -1 0 1 <> <> <> <> <> + 407 41 0.383868 22.202732 5.565809 24 E I 21 "GLU " " HB3" 1 0 0 FFFFFF H407 -1 0 1 <> <> <> <> <> + 408 41 1.833416 22.781360 4.830775 24 E I 21 "GLU " " HB2" 1 0 0 FFFFFF H408 -1 0 1 <> <> <> <> <> + 409 41 2.716926 23.557243 6.990977 24 E I 21 "GLU " " HG3" 1 0 0 FFFFFF H409 -1 0 1 <> <> <> <> <> + 410 41 1.324253 22.823681 7.843496 24 E I 21 "GLU " " HG2" 1 0 0 FFFFFF H410 -1 0 1 <> <> <> <> <> + 411 43 -0.274241 19.598454 6.216998 25 H I 21 "HID " " H " 1 0 1 FFFFFF H411 -1 0 1 <> <> <> <> <> + 412 41 0.300795 19.271117 9.179149 25 H I 21 "HID " " HA " 1 0 0 FFFFFF H412 -1 0 1 <> <> <> <> <> + 413 41 -1.927040 18.687709 9.621556 25 H I 21 "HID " " HB3" 1 0 0 FFFFFF H413 -1 0 1 <> <> <> <> <> + 414 41 -2.257572 18.329052 7.875217 25 H I 21 "HID " " HB2" 1 0 0 FFFFFF H414 -1 0 1 <> <> <> <> <> + 415 43 -2.487860 20.254817 6.269186 25 H I 21 "HID " " HD1" 1 0 1 FFFFFF H415 -1 0 1 <> <> <> <> <> + 416 41 -1.705693 21.320163 10.229377 25 H I 21 "HID " " HD2" 1 0 0 FFFFFF H416 -1 0 1 <> <> <> <> <> + 417 41 -3.095782 22.825142 6.290189 25 H I 21 "HID " " HE1" 1 0 0 FFFFFF H417 -1 0 1 <> <> <> <> <> + 418 43 1.584084 17.588926 7.021352 26 G I 21 "GLY " " H " 1 0 1 FFFFFF H418 -1 0 1 <> <> <> <> <> + 419 41 1.715699 15.411959 8.964018 26 G I 21 "GLY " " HA3" 1 0 0 FFFFFF H419 -1 0 1 <> <> <> <> <> + 420 41 2.809757 15.691543 7.607545 26 G I 21 "GLY " " HA2" 1 0 0 FFFFFF H420 -1 0 1 <> <> <> <> <> + 421 43 0.367359 15.999253 5.845800 27 Y I 21 "TYR " " H " 1 0 1 FFFFFF H421 -1 0 1 <> <> <> <> <> + 422 41 0.054538 13.014343 5.470159 27 Y I 21 "TYR " " HA " 1 0 0 FFFFFF H422 -1 0 1 <> <> <> <> <> + 423 41 -2.153902 13.621144 4.309257 27 Y I 21 "TYR " " HB3" 1 0 0 FFFFFF H423 -1 0 1 <> <> <> <> <> + 424 41 -1.986859 15.220398 4.984898 27 Y I 21 "TYR " " HB2" 1 0 0 FFFFFF H424 -1 0 1 <> <> <> <> <> + 425 41 -2.046384 11.621168 6.020484 27 Y I 21 "TYR " " HD1" 1 0 0 FFFFFF H425 -1 0 1 <> <> <> <> <> + 426 41 -2.828792 15.670538 7.099232 27 Y I 21 "TYR " " HD2" 1 0 0 FFFFFF H426 -1 0 1 <> <> <> <> <> + 427 41 -2.980453 10.823892 8.144322 27 Y I 21 "TYR " " HE1" 1 0 0 FFFFFF H427 -1 0 1 <> <> <> <> <> + 428 41 -3.798863 14.890572 9.258790 27 Y I 21 "TYR " " HE2" 1 0 0 FFFFFF H428 -1 0 1 <> <> <> <> <> + 429 42 -4.243174 13.171144 10.538566 27 Y I 21 "TYR " " HH " 1 0 1 FFFFFF H429 -1 0 1 <> <> <> <> <> + 430 43 0.270627 12.228548 3.328180 28 C I 21 "CYS " " H " 1 0 1 FFFFFF H430 -1 0 1 <> <> <> <> <> + 431 41 1.621007 13.844733 1.380473 28 C I 21 "CYS " " HA " 1 0 0 FFFFFF H431 -1 0 1 <> <> <> <> <> + 432 41 1.201022 11.854138 -0.104591 28 C I 21 "CYS " " HB3" 1 0 0 FFFFFF H432 -1 0 1 <> <> <> <> <> + 433 41 0.140554 11.194400 1.068711 28 C I 21 "CYS " " HB2" 1 0 0 FFFFFF H433 -1 0 1 <> <> <> <> <> + 434 43 0.962201 14.380274 -0.764807 29 G I 21 "GLY " " H " 1 0 1 FFFFFF H434 -1 0 1 <> <> <> <> <> + 435 41 -1.469843 15.896075 -0.616524 29 G I 21 "GLY " " HA3" 1 0 0 FFFFFF H435 -1 0 1 <> <> <> <> <> + 436 41 -1.768965 14.353186 -1.568756 29 G I 21 "GLY " " HA2" 1 0 0 FFFFFF H436 -1 0 1 <> <> <> <> <> + ::: + } + m_bond[441] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 223 1 + 3 1 224 1 + 4 1 225 1 + 5 2 3 1 + 6 2 5 1 + 7 2 226 1 + 8 3 4 2 + 9 3 12 1 + 10 5 6 1 + 11 5 227 1 + 12 5 228 1 + 13 6 7 1 + 14 6 229 1 + 15 6 230 1 + 16 7 8 1 + 17 7 231 1 + 18 7 232 1 + 19 8 9 1 + 20 8 233 1 + 21 9 10 1 + 22 9 11 2 + 23 10 234 1 + 24 10 235 1 + 25 11 236 1 + 26 11 237 1 + 27 12 13 1 + 28 12 238 1 + 29 13 14 1 + 30 13 16 1 + 31 13 239 1 + 32 14 15 2 + 33 14 19 1 + 34 16 17 1 + 35 16 18 1 + 36 16 240 1 + 37 17 241 1 + 38 17 242 1 + 39 17 243 1 + 40 18 244 1 + 41 18 245 1 + 42 18 246 1 + 43 19 20 1 + 44 19 247 1 + 45 20 21 1 + 46 20 23 1 + 47 20 248 1 + 48 21 22 2 + 49 21 25 1 + 50 23 24 1 + 51 23 249 1 + 52 23 250 1 + 53 24 155 1 + 54 25 26 1 + 55 25 31 1 + 56 26 27 1 + 57 26 29 1 + 58 26 251 1 + 59 27 28 2 + 60 27 32 1 + 61 29 30 1 + 62 29 252 1 + 63 29 253 1 + 64 30 31 1 + 65 30 254 1 + 66 30 255 1 + 67 31 256 1 + 68 31 257 1 + 69 32 33 1 + 70 32 258 1 + 71 33 34 1 + 72 33 36 1 + 73 33 259 1 + 74 34 35 2 + 75 34 43 1 + 76 36 37 1 + 77 36 260 1 + 78 36 261 1 + 79 37 38 1 + 80 37 262 1 + 81 37 263 1 + 82 38 39 1 + 83 38 264 1 + 84 38 265 1 + 85 39 40 1 + 86 39 266 1 + 87 40 41 1 + 88 40 42 2 + 89 41 267 1 + 90 41 268 1 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208 1 + 416 206 425 1 + 417 207 209 2 + 418 207 426 1 + 419 208 210 2 + 420 208 427 1 + 421 209 210 1 + 422 209 428 1 + 423 210 211 1 + 424 211 429 1 + 425 212 213 1 + 426 212 430 1 + 427 213 214 1 + 428 213 216 1 + 429 213 431 1 + 430 214 215 2 + 431 214 218 1 + 432 216 217 1 + 433 216 432 1 + 434 216 433 1 + 435 218 219 1 + 436 218 434 1 + 437 219 220 1 + 438 219 435 1 + 439 219 436 1 + 440 220 221 2 + 441 220 222 1 + ::: + } + m_PDB_SEQRES[2] { + s_pdb_chain_id + s_pdb_SEQRES + ::: + 1 E "ILE VAL GLY GLY TYR THR CYS GLY ALA ASN THR VAL PRO TYR GLN VAL SER LEU ASN SER GLY TYR HIS PHE CYS GLY GLY SER LEU ILE ASN SER GLN TRP VAL VAL SER ALA ALA HIS CYS TYR LYS SER GLY ILE GLN VAL ARG LEU GLY GLU ASP ASN ILE ASN VAL VAL GLU GLY ASN GLU GLN PHE ILE SER ALA SER LYS SER ILE VAL HIS PRO SER TYR ASN SER ASN THR LEU ASN ASN ASP ILE MET LEU ILE LYS LEU LYS SER ALA ALA SER LEU ASN SER ARG VAL ALA SER ILE SER LEU PRO THR SER CYS ALA SER ALA GLY THR GLN CYS LEU ILE SER GLY TRP GLY ASN THR LYS SER SER GLY THR SER TYR PRO ASP VAL LEU LYS CYS LEU LYS ALA PRO ILE LEU SER ASP SER SER CYS LYS SER ALA TYR PRO GLY GLN ILE THR SER ASN MET PHE CYS ALA GLY TYR LEU GLU GLY GLY LYS ASP SER CYS GLN GLY ASP SER GLY GLY PRO VAL VAL CYS SER GLY LYS LEU GLN GLY ILE VAL SER TRP GLY SER GLY CYS ALA GLN LYS ASN LYS PRO GLY VAL TYR THR LYS VAL CYS ASN TYR VAL SER TRP ILE LYS GLN THR ILE ALA SER ASN " + 2 I "ARG VAL CYS PRO ARG ILE LEU MET GLU CYS LYS LYS ASP SER ASP CYS LEU ALA GLU CYS VAL CYS LEU GLU HIS GLY TYR CYS GLY " + ::: + } +} + diff --git a/test/PDB/1PPE_I.pdb b/test/PDB/1PPE_I.pdb new file mode 100644 index 0000000..1b2e89b --- /dev/null +++ b/test/PDB/1PPE_I.pdb @@ -0,0 +1,464 @@ +HEADER HYDROLASE(SERINE PROTEINASE) 24-OCT-91 1PPE +REMARK 4 1PPE COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE THE REFINED 2.0 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF THE +TITLE 2 COMPLEX FORMED BETWEEN BOVINE BETA-TRYPSIN AND CMTI-I, A +TITLE 3 TRYPSIN INHIBITOR FROM SQUASH SEEDS (CUCURBITA MAXIMA): +TITLE 4 TOPOLOGICAL SIMILARITY OF THE SQUASH SEED INHIBITORS WITH +TITLE 5 THE CARBOXYPEPTIDASE A INHIBITOR FROM POTATOES +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 2.00 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, I +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 59.280 55.470 74.590 90.00 90.00 90.00 P 21 21 21 4 +MODEL 1 +ATOM 1 N ARG I 1 1.046 16.244 -11.759 1.00 33.34 N1+ +ATOM 2 CA ARG I 1 1.717 15.105 -11.080 1.00 32.42 C +ATOM 3 C ARG I 1 0.747 13.952 -10.856 1.00 24.38 C +ATOM 4 O ARG I 1 -0.473 14.159 -10.706 1.00 27.42 O +ATOM 5 CB ARG I 1 2.244 15.550 -9.707 1.00 18.37 C +ATOM 6 CG ARG I 1 1.558 16.840 -9.363 1.00 13.85 C +ATOM 7 CD ARG I 1 2.353 17.580 -8.274 1.00 20.56 C +ATOM 8 NE ARG I 1 2.258 16.794 -7.077 1.00 37.25 N +ATOM 9 CZ ARG I 1 1.277 16.787 -6.177 1.00 28.69 C +ATOM 10 NH1 ARG I 1 0.211 17.605 -6.115 1.00 30.80 N +ATOM 11 NH2 ARG I 1 1.595 16.077 -5.156 1.00 23.22 N1+ +ATOM 12 H1 ARG I 1 1.709 16.993 -11.895 1.00 0.00 H +ATOM 13 H2 ARG I 1 0.692 15.940 -12.655 1.00 0.00 H +ATOM 14 H3 ARG I 1 0.279 16.572 -11.188 1.00 0.00 H +ATOM 15 HA ARG I 1 2.551 14.762 -11.692 1.00 0.00 H +ATOM 16 HB3 ARG I 1 3.319 15.715 -9.768 1.00 0.00 H +ATOM 17 HB2 ARG I 1 1.993 14.796 -8.961 1.00 0.00 H +ATOM 18 HG3 ARG I 1 0.552 16.630 -9.000 1.00 0.00 H +ATOM 19 HG2 ARG I 1 1.493 17.465 -10.254 1.00 0.00 H +ATOM 20 HD3 ARG I 1 1.906 18.559 -8.101 1.00 0.00 H +ATOM 21 HD2 ARG I 1 3.398 17.657 -8.576 1.00 0.00 H +ATOM 22 HE ARG I 1 3.060 16.193 -6.953 1.00 0.00 H +ATOM 23 HH12 ARG I 1 -0.468 17.494 -5.376 1.00 0.00 H +ATOM 24 HH11 ARG I 1 0.089 18.330 -6.808 1.00 0.00 H +ATOM 25 HH22 ARG I 1 0.946 15.978 -4.388 1.00 0.00 H +ATOM 26 HH21 ARG I 1 2.493 15.617 -5.121 1.00 0.00 H +ATOM 27 N VAL I 2 1.355 12.800 -10.857 1.00 16.32 N +ATOM 28 CA VAL I 2 0.609 11.590 -10.531 1.00 15.60 C +ATOM 29 C VAL I 2 0.658 11.339 -9.027 1.00 14.33 C +ATOM 30 O VAL I 2 1.628 10.835 -8.458 1.00 12.69 O +ATOM 31 CB VAL I 2 1.102 10.419 -11.388 1.00 21.44 C +ATOM 32 CG1 VAL I 2 0.372 9.084 -11.150 1.00 13.21 C +ATOM 33 CG2 VAL I 2 1.115 10.850 -12.868 1.00 15.92 C +ATOM 34 H VAL I 2 2.338 12.748 -11.082 1.00 0.00 H +ATOM 35 HA VAL I 2 -0.433 11.770 -10.796 1.00 0.00 H +ATOM 36 HB VAL I 2 2.142 10.253 -11.109 1.00 0.00 H +ATOM 37 HG11 VAL I 2 0.792 8.318 -11.802 1.00 0.00 H +ATOM 38 HG12 VAL I 2 0.496 8.782 -10.110 1.00 0.00 H +ATOM 39 HG13 VAL I 2 -0.689 9.205 -11.369 1.00 0.00 H +ATOM 40 HG21 VAL I 2 1.465 10.022 -13.484 1.00 0.00 H +ATOM 41 HG22 VAL I 2 0.108 11.130 -13.175 1.00 0.00 H +ATOM 42 HG23 VAL I 2 1.783 11.702 -12.993 1.00 0.00 H +ATOM 43 N CYS I 3 -0.424 11.737 -8.379 1.00 15.61 N +ATOM 44 CA CYS I 3 -0.492 11.423 -6.956 1.00 8.79 C +ATOM 45 C CYS I 3 -1.739 10.574 -6.588 1.00 11.83 C +ATOM 46 O CYS I 3 -2.859 11.060 -6.709 1.00 3.56 O +ATOM 47 CB CYS I 3 -0.439 12.801 -6.273 1.00 14.41 C +ATOM 48 SG CYS I 3 -0.703 12.719 -4.519 1.00 7.31 S +ATOM 49 H CYS I 3 -1.154 12.233 -8.872 1.00 0.00 H +ATOM 50 HA CYS I 3 0.403 10.864 -6.681 1.00 0.00 H +ATOM 51 HB3 CYS I 3 -1.185 13.456 -6.721 1.00 0.00 H +ATOM 52 HB2 CYS I 3 0.526 13.267 -6.472 1.00 0.00 H +ATOM 53 N PRO I 4 -1.556 9.309 -6.234 1.00 11.42 N +ATOM 54 CA PRO I 4 -2.657 8.482 -5.748 1.00 3.00 C +ATOM 55 C PRO I 4 -3.371 9.069 -4.517 1.00 5.11 C +ATOM 56 O PRO I 4 -2.741 9.740 -3.697 1.00 3.00 O +ATOM 57 CB PRO I 4 -2.048 7.164 -5.407 1.00 3.00 C +ATOM 58 CG PRO I 4 -0.545 7.405 -5.400 1.00 14.11 C +ATOM 59 CD PRO I 4 -0.269 8.563 -6.317 1.00 3.60 C +ATOM 60 HA PRO I 4 -3.382 8.344 -6.551 1.00 0.00 H +ATOM 61 HB3 PRO I 4 -2.295 6.440 -6.183 1.00 0.00 H +ATOM 62 HB2 PRO I 4 -2.371 6.864 -4.411 1.00 0.00 H +ATOM 63 HG3 PRO I 4 -0.034 6.517 -5.774 1.00 0.00 H +ATOM 64 HG2 PRO I 4 -0.222 7.657 -4.390 1.00 0.00 H +ATOM 65 HD2 PRO I 4 0.527 9.174 -5.892 1.00 0.00 H +ATOM 66 HD3 PRO I 4 -0.137 8.191 -7.333 1.00 0.00 H +ATOM 67 N ARG I 5 -4.670 8.765 -4.432 1.00 3.00 N +ATOM 68 CA ARG I 5 -5.578 9.376 -3.503 1.00 13.81 C +ATOM 69 C ARG I 5 -5.641 8.642 -2.201 1.00 3.00 C +ATOM 70 O ARG I 5 -6.709 8.602 -1.603 1.00 3.00 O +ATOM 71 CB ARG I 5 -6.926 9.838 -4.111 1.00 3.00 C +ATOM 72 CG ARG I 5 -6.623 10.964 -5.148 1.00 4.47 C +ATOM 73 CD ARG I 5 -7.810 11.434 -5.988 1.00 3.00 C +ATOM 74 NE ARG I 5 -7.337 12.641 -6.614 1.00 3.00 N +ATOM 75 CZ ARG I 5 -8.129 13.331 -7.396 1.00 6.07 C +ATOM 76 NH1 ARG I 5 -9.333 12.895 -7.694 1.00 4.50 N +ATOM 77 NH2 ARG I 5 -7.793 14.501 -7.862 1.00 5.62 N1+ +ATOM 78 H ARG I 5 -5.067 8.068 -5.046 1.00 0.00 H +ATOM 79 HA ARG I 5 -5.083 10.311 -3.243 1.00 0.00 H +ATOM 80 HB3 ARG I 5 -7.563 10.235 -3.320 1.00 0.00 H +ATOM 81 HB2 ARG I 5 -7.404 8.998 -4.615 1.00 0.00 H +ATOM 82 HG3 ARG I 5 -5.821 10.636 -5.810 1.00 0.00 H +ATOM 83 HG2 ARG I 5 -6.185 11.819 -4.634 1.00 0.00 H +ATOM 84 HD3 ARG I 5 -8.645 11.673 -5.330 1.00 0.00 H +ATOM 85 HD2 ARG I 5 -8.026 10.691 -6.755 1.00 0.00 H +ATOM 86 HE ARG I 5 -6.391 12.954 -6.449 1.00 0.00 H +ATOM 87 HH12 ARG I 5 -9.932 13.439 -8.299 1.00 0.00 H +ATOM 88 HH11 ARG I 5 -9.660 12.016 -7.319 1.00 0.00 H +ATOM 89 HH22 ARG I 5 -8.429 15.006 -8.463 1.00 0.00 H +ATOM 90 HH21 ARG I 5 -6.898 14.903 -7.622 1.00 0.00 H +ATOM 91 N ILE I 6 -4.537 8.016 -1.844 1.00 3.77 N +ATOM 92 CA ILE I 6 -4.564 7.288 -0.487 1.00 3.00 C +ATOM 93 C ILE I 6 -4.248 8.297 0.635 1.00 9.34 C +ATOM 94 O ILE I 6 -3.464 9.270 0.449 1.00 5.14 O +ATOM 95 CB ILE I 6 -3.491 6.115 -0.463 1.00 7.04 C +ATOM 96 CG1 ILE I 6 -3.400 5.301 0.844 1.00 3.00 C +ATOM 97 CG2 ILE I 6 -2.102 6.616 -0.996 1.00 3.10 C +ATOM 98 CD1 ILE I 6 -2.524 4.065 0.639 1.00 4.89 C +ATOM 99 H ILE I 6 -3.730 8.031 -2.451 1.00 0.00 H +ATOM 100 HA ILE I 6 -5.558 6.869 -0.324 1.00 0.00 H +ATOM 101 HB ILE I 6 -3.837 5.403 -1.212 1.00 0.00 H +ATOM 102 HG13 ILE I 6 -4.399 4.991 1.149 1.00 0.00 H +ATOM 103 HG12 ILE I 6 -2.971 5.924 1.630 1.00 0.00 H +ATOM 104 HG21 ILE I 6 -1.385 5.796 -0.969 1.00 0.00 H +ATOM 105 HG22 ILE I 6 -2.211 6.970 -2.021 1.00 0.00 H +ATOM 106 HG23 ILE I 6 -1.744 7.431 -0.367 1.00 0.00 H +ATOM 107 HD11 ILE I 6 -2.468 3.500 1.569 1.00 0.00 H +ATOM 108 HD12 ILE I 6 -2.956 3.438 -0.141 1.00 0.00 H +ATOM 109 HD13 ILE I 6 -1.522 4.375 0.342 1.00 0.00 H +ATOM 110 N LEU I 7 -4.843 8.000 1.815 1.00 11.09 N +ATOM 111 CA LEU I 7 -4.509 8.848 2.988 1.00 3.00 C +ATOM 112 C LEU I 7 -3.249 8.256 3.601 1.00 12.66 C +ATOM 113 O LEU I 7 -3.256 7.077 3.962 1.00 4.25 O +ATOM 114 CB LEU I 7 -5.619 8.775 4.046 1.00 7.89 C +ATOM 115 CG LEU I 7 -5.382 9.672 5.321 1.00 13.86 C +ATOM 116 CD1 LEU I 7 -5.018 11.087 4.898 1.00 13.88 C +ATOM 117 CD2 LEU I 7 -6.678 9.810 6.153 1.00 5.11 C +ATOM 118 H LEU I 7 -5.488 7.225 1.874 1.00 0.00 H +ATOM 119 HA LEU I 7 -4.338 9.879 2.681 1.00 0.00 H +ATOM 120 HB3 LEU I 7 -5.756 7.739 4.355 1.00 0.00 H +ATOM 121 HB2 LEU I 7 -6.571 9.043 3.589 1.00 0.00 H +ATOM 122 HG LEU I 7 -4.587 9.248 5.934 1.00 0.00 H +ATOM 123 HD11 LEU I 7 -4.856 11.701 5.784 1.00 0.00 H +ATOM 124 HD12 LEU I 7 -4.107 11.065 4.300 1.00 0.00 H +ATOM 125 HD13 LEU I 7 -5.830 11.511 4.307 1.00 0.00 H +ATOM 126 HD21 LEU I 7 -6.485 10.433 7.026 1.00 0.00 H +ATOM 127 HD22 LEU I 7 -7.455 10.270 5.543 1.00 0.00 H +ATOM 128 HD23 LEU I 7 -7.009 8.823 6.478 1.00 0.00 H +ATOM 129 N MET I 8 -2.149 9.036 3.541 1.00 8.64 N +ATOM 130 CA MET I 8 -0.874 8.555 4.019 1.00 3.00 C +ATOM 131 C MET I 8 -0.152 9.618 4.864 1.00 11.88 C +ATOM 132 O MET I 8 0.031 10.763 4.424 1.00 4.49 O +ATOM 133 CB MET I 8 -0.051 8.097 2.809 1.00 5.23 C +ATOM 134 CG MET I 8 1.358 7.561 3.117 1.00 12.17 C +ATOM 135 SD MET I 8 2.225 6.692 1.704 1.00 24.21 S +ATOM 136 CE MET I 8 0.788 5.824 1.016 1.00 21.40 C +ATOM 137 H MET I 8 -2.212 9.969 3.158 1.00 0.00 H +ATOM 138 HA MET I 8 -1.056 7.686 4.652 1.00 0.00 H +ATOM 139 HB3 MET I 8 0.024 8.916 2.094 1.00 0.00 H +ATOM 140 HB2 MET I 8 -0.611 7.341 2.259 1.00 0.00 H +ATOM 141 HG3 MET I 8 1.309 6.892 3.976 1.00 0.00 H +ATOM 142 HG2 MET I 8 1.984 8.379 3.474 1.00 0.00 H +ATOM 143 HE1 MET I 8 1.096 5.238 0.150 1.00 0.00 H +ATOM 144 HE2 MET I 8 0.367 5.161 1.772 1.00 0.00 H +ATOM 145 HE3 MET I 8 0.035 6.551 0.712 1.00 0.00 H +ATOM 146 N GLU I 9 0.128 9.247 6.131 1.00 7.23 N +ATOM 147 CA GLU I 9 0.891 10.154 7.041 1.00 26.64 C +ATOM 148 C GLU I 9 2.303 10.332 6.482 1.00 23.44 C +ATOM 149 O GLU I 9 2.879 9.392 5.930 1.00 15.55 O +ATOM 150 CB GLU I 9 0.991 9.492 8.441 1.00 10.59 C +ATOM 151 CG GLU I 9 -0.221 9.794 9.339 1.00 28.46 C +ATOM 152 CD GLU I 9 -0.328 8.814 10.515 1.00 17.54 C +ATOM 153 OE1 GLU I 9 0.586 8.661 11.346 1.00 29.40 O +ATOM 154 OE2 GLU I 9 -1.341 8.113 10.689 1.00 26.45 O1- +ATOM 155 H GLU I 9 -0.178 8.347 6.472 1.00 0.00 H +ATOM 156 HA GLU I 9 0.391 11.120 7.116 1.00 0.00 H +ATOM 157 HB3 GLU I 9 1.902 9.829 8.936 1.00 0.00 H +ATOM 158 HB2 GLU I 9 1.096 8.413 8.325 1.00 0.00 H +ATOM 159 HG3 GLU I 9 -1.133 9.748 8.745 1.00 0.00 H +ATOM 160 HG2 GLU I 9 -0.144 10.812 9.722 1.00 0.00 H +ATOM 161 N CYS I 10 2.906 11.495 6.625 1.00 6.88 N +ATOM 162 CA CYS I 10 4.330 11.490 6.237 1.00 5.74 C +ATOM 163 C CYS I 10 5.131 12.453 7.137 1.00 33.94 C +ATOM 164 O CYS I 10 4.552 13.385 7.700 1.00 14.26 O +ATOM 165 CB CYS I 10 4.373 11.934 4.780 1.00 3.00 C +ATOM 166 SG CYS I 10 3.465 13.474 4.537 1.00 5.50 S +ATOM 167 H CYS I 10 2.392 12.291 6.974 1.00 0.00 H +ATOM 168 HA CYS I 10 4.733 10.481 6.326 1.00 0.00 H +ATOM 169 HB3 CYS I 10 3.942 11.155 4.151 1.00 0.00 H +ATOM 170 HB2 CYS I 10 5.410 12.071 4.473 1.00 0.00 H +ATOM 171 N LYS I 11 6.445 12.443 7.029 1.00 23.70 N +ATOM 172 CA LYS I 11 7.264 13.544 7.607 1.00 11.76 C +ATOM 173 C LYS I 11 8.141 14.224 6.559 1.00 12.95 C +ATOM 174 O LYS I 11 8.540 15.388 6.721 1.00 12.13 O +ATOM 175 CB LYS I 11 8.198 12.996 8.680 1.00 17.39 C +ATOM 176 CG LYS I 11 7.471 12.823 10.018 1.00 30.12 C +ATOM 177 CD LYS I 11 8.449 12.518 11.169 0.00 32.78 C +ATOM 178 CE LYS I 11 7.972 11.354 12.062 1.00 39.14 C +ATOM 179 NZ LYS I 11 8.448 10.089 11.526 1.00 43.85 N1+ +ATOM 180 H LYS I 11 6.907 11.684 6.549 1.00 0.00 H +ATOM 181 HA LYS I 11 6.602 14.285 8.054 1.00 0.00 H +ATOM 182 HB3 LYS I 11 9.040 13.676 8.810 1.00 0.00 H +ATOM 183 HB2 LYS I 11 8.597 12.034 8.357 1.00 0.00 H +ATOM 184 HG3 LYS I 11 6.745 12.014 9.935 1.00 0.00 H +ATOM 185 HG2 LYS I 11 6.913 13.731 10.248 1.00 0.00 H +ATOM 186 HD3 LYS I 11 8.581 13.412 11.779 1.00 0.00 H +ATOM 187 HD2 LYS I 11 9.430 12.280 10.757 1.00 0.00 H +ATOM 188 HE3 LYS I 11 6.883 11.347 12.098 1.00 0.00 H +ATOM 189 HE2 LYS I 11 8.360 11.490 13.072 1.00 0.00 H +ATOM 190 HZ1 LYS I 11 8.132 9.333 12.116 1.00 0.00 H +ATOM 191 HZ2 LYS I 11 8.085 9.961 10.592 1.00 0.00 H +ATOM 192 HZ3 LYS I 11 9.458 10.094 11.497 1.00 0.00 H +ATOM 193 N LYS I 12 8.472 13.448 5.527 1.00 13.80 N +ATOM 194 CA LYS I 12 9.102 14.091 4.400 1.00 13.15 C +ATOM 195 C LYS I 12 8.496 13.671 3.077 1.00 22.23 C +ATOM 196 O LYS I 12 7.787 12.668 3.080 1.00 8.06 O +ATOM 197 CB LYS I 12 10.583 13.815 4.351 1.00 11.87 C +ATOM 198 CG LYS I 12 10.836 12.366 4.594 1.00 11.39 C +ATOM 199 CD LYS I 12 11.912 12.320 5.693 1.00 31.10 C +ATOM 200 CE LYS I 12 13.031 11.479 5.163 1.00 42.73 C +ATOM 201 NZ LYS I 12 12.359 10.296 4.640 1.00 41.01 N1+ +ATOM 202 H LYS I 12 8.280 12.457 5.559 1.00 0.00 H +ATOM 203 HA LYS I 12 8.963 15.167 4.506 1.00 0.00 H +ATOM 204 HB3 LYS I 12 11.087 14.405 5.117 1.00 0.00 H +ATOM 205 HB2 LYS I 12 10.971 14.093 3.372 1.00 0.00 H +ATOM 206 HG3 LYS I 12 11.228 11.910 3.685 1.00 0.00 H +ATOM 207 HG2 LYS I 12 9.924 11.896 4.962 1.00 0.00 H +ATOM 208 HD3 LYS I 12 11.499 11.852 6.586 1.00 0.00 H +ATOM 209 HD2 LYS I 12 12.277 13.329 5.886 1.00 0.00 H +ATOM 210 HE3 LYS I 12 13.685 11.188 5.986 1.00 0.00 H +ATOM 211 HE2 LYS I 12 13.522 12.006 4.344 1.00 0.00 H +ATOM 212 HZ1 LYS I 12 13.044 9.661 4.256 1.00 0.00 H +ATOM 213 HZ2 LYS I 12 11.856 9.837 5.386 1.00 0.00 H +ATOM 214 HZ3 LYS I 12 11.710 10.569 3.916 1.00 0.00 H +ATOM 215 N ASP I 13 8.804 14.483 2.039 1.00 11.51 N +ATOM 216 CA ASP I 13 8.260 14.187 0.700 1.00 8.27 C +ATOM 217 C ASP I 13 8.449 12.716 0.334 1.00 18.87 C +ATOM 218 O ASP I 13 7.561 12.100 -0.244 1.00 27.37 O +ATOM 219 CB ASP I 13 8.880 15.038 -0.423 1.00 24.47 C +ATOM 220 CG ASP I 13 8.356 16.461 -0.319 1.00 13.86 C +ATOM 221 OD1 ASP I 13 7.345 16.768 0.353 1.00 8.36 O +ATOM 222 OD2 ASP I 13 8.947 17.376 -0.918 1.00 10.42 O1- +ATOM 223 H ASP I 13 9.403 15.283 2.184 1.00 0.00 H +ATOM 224 HA ASP I 13 7.189 14.392 0.722 1.00 0.00 H +ATOM 225 HB3 ASP I 13 8.605 14.619 -1.391 1.00 0.00 H +ATOM 226 HB2 ASP I 13 9.965 15.042 -0.318 1.00 0.00 H +ATOM 227 N SER I 14 9.631 12.246 0.643 1.00 5.77 N +ATOM 228 CA SER I 14 10.160 10.918 0.230 1.00 8.51 C +ATOM 229 C SER I 14 9.369 9.807 0.906 1.00 3.52 C +ATOM 230 O SER I 14 9.251 8.715 0.375 1.00 13.85 O +ATOM 231 CB SER I 14 11.648 10.796 0.641 1.00 20.50 C +ATOM 232 OG SER I 14 11.749 10.446 2.025 1.00 24.94 O +ATOM 233 H SER I 14 10.262 12.799 1.205 1.00 0.00 H +ATOM 234 HA SER I 14 10.074 10.815 -0.852 1.00 0.00 H +ATOM 235 HB3 SER I 14 12.151 11.748 0.470 1.00 0.00 H +ATOM 236 HB2 SER I 14 12.130 10.028 0.036 1.00 0.00 H +ATOM 237 HG SER I 14 12.674 10.373 2.270 1.00 0.00 H +ATOM 238 N ASP I 15 8.622 10.184 1.925 1.00 5.92 N +ATOM 239 CA ASP I 15 7.690 9.185 2.489 1.00 10.99 C +ATOM 240 C ASP I 15 6.531 8.829 1.543 1.00 22.47 C +ATOM 241 O ASP I 15 5.776 7.919 1.868 1.00 12.29 O +ATOM 242 CB ASP I 15 7.083 9.738 3.789 1.00 9.99 C +ATOM 243 CG ASP I 15 8.148 9.849 4.897 1.00 13.56 C +ATOM 244 OD1 ASP I 15 9.248 9.252 4.829 1.00 16.33 O +ATOM 245 OD2 ASP I 15 7.931 10.564 5.904 1.00 14.39 O1- +ATOM 246 H ASP I 15 8.701 11.123 2.289 1.00 0.00 H +ATOM 247 HA ASP I 15 8.247 8.277 2.720 1.00 0.00 H +ATOM 248 HB3 ASP I 15 6.280 9.081 4.122 1.00 0.00 H +ATOM 249 HB2 ASP I 15 6.653 10.721 3.599 1.00 0.00 H +ATOM 250 N CYS I 16 6.234 9.685 0.575 1.00 4.27 N +ATOM 251 CA CYS I 16 4.944 9.579 -0.114 1.00 3.00 C +ATOM 252 C CYS I 16 4.961 8.633 -1.320 1.00 11.88 C +ATOM 253 O CYS I 16 6.022 8.463 -1.896 1.00 15.03 O +ATOM 254 CB CYS I 16 4.454 10.963 -0.525 1.00 3.00 C +ATOM 255 SG CYS I 16 4.084 11.919 0.944 1.00 5.76 S +ATOM 256 H CYS I 16 6.895 10.404 0.316 1.00 0.00 H +ATOM 257 HA CYS I 16 4.225 9.180 0.602 1.00 0.00 H +ATOM 258 HB3 CYS I 16 3.554 10.865 -1.131 1.00 0.00 H +ATOM 259 HB2 CYS I 16 5.231 11.467 -1.099 1.00 0.00 H +ATOM 260 N LEU I 17 3.767 8.304 -1.885 1.00 12.85 N +ATOM 261 CA LEU I 17 3.783 7.514 -3.134 1.00 10.24 C +ATOM 262 C LEU I 17 3.969 8.412 -4.352 1.00 6.48 C +ATOM 263 O LEU I 17 3.298 9.425 -4.469 1.00 11.35 O +ATOM 264 CB LEU I 17 2.528 6.670 -3.374 1.00 9.83 C +ATOM 265 CG LEU I 17 2.202 5.544 -2.410 1.00 14.51 C +ATOM 266 CD1 LEU I 17 0.941 4.777 -2.888 1.00 14.44 C +ATOM 267 CD2 LEU I 17 3.396 4.575 -2.384 1.00 22.84 C +ATOM 268 H LEU I 17 2.904 8.599 -1.451 1.00 0.00 H +ATOM 269 HA LEU I 17 4.635 6.836 -3.087 1.00 0.00 H +ATOM 270 HB3 LEU I 17 2.557 6.273 -4.389 1.00 0.00 H +ATOM 271 HB2 LEU I 17 1.665 7.331 -3.455 1.00 0.00 H +ATOM 272 HG LEU I 17 2.032 5.949 -1.413 1.00 0.00 H +ATOM 273 HD11 LEU I 17 0.718 3.972 -2.188 1.00 0.00 H +ATOM 274 HD12 LEU I 17 0.095 5.462 -2.935 1.00 0.00 H +ATOM 275 HD13 LEU I 17 1.124 4.357 -3.877 1.00 0.00 H +ATOM 276 HD21 LEU I 17 3.184 3.756 -1.697 1.00 0.00 H +ATOM 277 HD22 LEU I 17 3.563 4.176 -3.384 1.00 0.00 H +ATOM 278 HD23 LEU I 17 4.288 5.106 -2.051 1.00 0.00 H +ATOM 279 N ALA I 18 4.552 7.830 -5.396 1.00 10.63 N +ATOM 280 CA ALA I 18 4.477 8.417 -6.762 1.00 10.47 C +ATOM 281 C ALA I 18 4.984 9.842 -6.819 1.00 12.73 C +ATOM 282 O ALA I 18 6.002 10.146 -6.226 1.00 19.62 O +ATOM 283 CB ALA I 18 3.107 8.298 -7.503 1.00 3.00 C +ATOM 284 H ALA I 18 5.062 6.967 -5.273 1.00 0.00 H +ATOM 285 HA ALA I 18 5.179 7.838 -7.362 1.00 0.00 H +ATOM 286 HB1 ALA I 18 3.184 8.763 -8.486 1.00 0.00 H +ATOM 287 HB2 ALA I 18 2.846 7.246 -7.619 1.00 0.00 H +ATOM 288 HB3 ALA I 18 2.334 8.802 -6.922 1.00 0.00 H +ATOM 289 N GLU I 19 4.200 10.731 -7.347 1.00 5.57 N +ATOM 290 CA GLU I 19 4.584 12.124 -7.240 1.00 3.00 C +ATOM 291 C GLU I 19 3.626 12.888 -6.353 1.00 3.00 C +ATOM 292 O GLU I 19 3.601 14.119 -6.448 1.00 8.05 O +ATOM 293 CB GLU I 19 4.524 12.831 -8.583 1.00 10.47 C +ATOM 294 CG GLU I 19 5.575 12.264 -9.583 1.00 18.79 C +ATOM 295 CD GLU I 19 4.918 11.821 -10.877 1.00 62.93 C +ATOM 296 OE1 GLU I 19 4.334 12.678 -11.611 1.00 37.65 O +ATOM 297 OE2 GLU I 19 4.949 10.590 -11.190 1.00 52.39 O1- +ATOM 298 H GLU I 19 3.353 10.443 -7.815 1.00 0.00 H +ATOM 299 HA GLU I 19 5.593 12.195 -6.835 1.00 0.00 H +ATOM 300 HB3 GLU I 19 4.699 13.897 -8.439 1.00 0.00 H +ATOM 301 HB2 GLU I 19 3.525 12.722 -9.006 1.00 0.00 H +ATOM 302 HG3 GLU I 19 6.088 11.416 -9.129 1.00 0.00 H +ATOM 303 HG2 GLU I 19 6.321 13.029 -9.798 1.00 0.00 H +ATOM 304 N CYS I 20 3.240 12.213 -5.295 1.00 5.82 N +ATOM 305 CA CYS I 20 2.685 12.993 -4.181 1.00 18.76 C +ATOM 306 C CYS I 20 3.783 13.727 -3.405 1.00 12.93 C +ATOM 307 O CYS I 20 4.844 13.140 -3.230 1.00 14.38 O +ATOM 308 CB CYS I 20 1.959 12.081 -3.201 1.00 4.60 C +ATOM 309 SG CYS I 20 0.486 11.244 -3.844 1.00 6.41 S +ATOM 310 H CYS I 20 3.332 11.208 -5.275 1.00 0.00 H +ATOM 311 HA CYS I 20 1.979 13.724 -4.576 1.00 0.00 H +ATOM 312 HB3 CYS I 20 1.689 12.651 -2.312 1.00 0.00 H +ATOM 313 HB2 CYS I 20 2.657 11.337 -2.817 1.00 0.00 H +ATOM 314 N VAL I 21 3.436 14.776 -2.683 1.00 3.00 N +ATOM 315 CA VAL I 21 4.456 15.348 -1.763 1.00 10.33 C +ATOM 316 C VAL I 21 3.917 15.374 -0.330 1.00 19.31 C +ATOM 317 O VAL I 21 2.723 15.144 -0.145 1.00 9.47 O +ATOM 318 CB VAL I 21 4.789 16.773 -2.244 1.00 3.03 C +ATOM 319 CG1 VAL I 21 5.391 16.787 -3.677 1.00 3.69 C +ATOM 320 CG2 VAL I 21 3.513 17.667 -2.179 1.00 8.57 C +ATOM 321 H VAL I 21 2.506 15.162 -2.768 1.00 0.00 H +ATOM 322 HA VAL I 21 5.357 14.735 -1.798 1.00 0.00 H +ATOM 323 HB VAL I 21 5.530 17.194 -1.564 1.00 0.00 H +ATOM 324 HG11 VAL I 21 5.609 17.814 -3.970 1.00 0.00 H +ATOM 325 HG12 VAL I 21 6.312 16.203 -3.690 1.00 0.00 H +ATOM 326 HG13 VAL I 21 4.676 16.354 -4.376 1.00 0.00 H +ATOM 327 HG21 VAL I 21 3.755 18.673 -2.521 1.00 0.00 H +ATOM 328 HG22 VAL I 21 2.739 17.242 -2.819 1.00 0.00 H +ATOM 329 HG23 VAL I 21 3.150 17.709 -1.152 1.00 0.00 H +ATOM 330 N CYS I 22 4.771 15.650 0.665 1.00 7.02 N +ATOM 331 CA CYS I 22 4.309 15.629 2.043 1.00 3.33 C +ATOM 332 C CYS I 22 3.877 17.011 2.429 1.00 14.48 C +ATOM 333 O CYS I 22 4.724 17.887 2.366 1.00 9.02 O +ATOM 334 CB CYS I 22 5.436 15.295 2.986 1.00 3.00 C +ATOM 335 SG CYS I 22 4.862 15.025 4.687 1.00 6.58 S +ATOM 336 H CYS I 22 5.734 15.873 0.457 1.00 0.00 H +ATOM 337 HA CYS I 22 3.487 14.923 2.162 1.00 0.00 H +ATOM 338 HB3 CYS I 22 6.169 16.102 2.975 1.00 0.00 H +ATOM 339 HB2 CYS I 22 5.953 14.403 2.632 1.00 0.00 H +ATOM 340 N LEU I 23 2.589 17.198 2.689 1.00 10.27 N +ATOM 341 CA LEU I 23 2.219 18.605 2.897 1.00 15.09 C +ATOM 342 C LEU I 23 2.253 18.958 4.387 1.00 23.96 C +ATOM 343 O LEU I 23 2.514 18.078 5.208 1.00 24.44 O +ATOM 344 CB LEU I 23 0.811 18.740 2.343 1.00 4.86 C +ATOM 345 CG LEU I 23 0.867 18.524 0.836 1.00 12.51 C +ATOM 346 CD1 LEU I 23 -0.534 18.231 0.324 1.00 28.01 C +ATOM 347 CD2 LEU I 23 1.494 19.772 0.188 1.00 16.05 C +ATOM 348 H LEU I 23 1.962 16.407 2.730 1.00 0.00 H +ATOM 349 HA LEU I 23 2.900 19.254 2.346 1.00 0.00 H +ATOM 350 HB3 LEU I 23 0.433 19.740 2.553 1.00 0.00 H +ATOM 351 HB2 LEU I 23 0.169 17.983 2.795 1.00 0.00 H +ATOM 352 HG LEU I 23 1.503 17.664 0.628 1.00 0.00 H +ATOM 353 HD11 LEU I 23 -0.501 18.075 -0.755 1.00 0.00 H +ATOM 354 HD12 LEU I 23 -0.918 17.333 0.808 1.00 0.00 H +ATOM 355 HD13 LEU I 23 -1.187 19.073 0.549 1.00 0.00 H +ATOM 356 HD21 LEU I 23 1.542 19.636 -0.892 1.00 0.00 H +ATOM 357 HD22 LEU I 23 0.884 20.646 0.417 1.00 0.00 H +ATOM 358 HD23 LEU I 23 2.500 19.919 0.580 1.00 0.00 H +ATOM 359 N GLU I 24 2.153 20.261 4.636 1.00 11.91 N +ATOM 360 CA GLU I 24 2.106 20.934 5.939 1.00 28.44 C +ATOM 361 C GLU I 24 1.462 20.162 7.120 1.00 27.08 C +ATOM 362 O GLU I 24 2.096 20.144 8.176 1.00 40.03 O +ATOM 363 CB GLU I 24 1.452 22.327 5.745 1.00 42.99 C +ATOM 364 CG GLU I 24 1.661 23.295 6.920 1.00 51.22 C +ATOM 365 CD GLU I 24 0.841 24.556 6.665 0.00 34.20 C +ATOM 366 OE1 GLU I 24 1.068 25.265 5.648 0.00 0.00 O +ATOM 367 OE2 GLU I 24 -0.071 24.894 7.466 0.00 0.00 O1- +ATOM 368 H GLU I 24 2.099 20.918 3.871 1.00 0.00 H +ATOM 369 HA GLU I 24 3.142 21.120 6.224 1.00 0.00 H +ATOM 370 HB3 GLU I 24 0.384 22.203 5.566 1.00 0.00 H +ATOM 371 HB2 GLU I 24 1.833 22.781 4.831 1.00 0.00 H +ATOM 372 HG3 GLU I 24 2.717 23.557 6.991 1.00 0.00 H +ATOM 373 HG2 GLU I 24 1.324 22.824 7.843 1.00 0.00 H +ATOM 374 N HIS I 25 0.272 19.560 7.065 1.00 12.40 N +ATOM 375 CA HIS I 25 -0.212 18.824 8.328 1.00 8.41 C +ATOM 376 C HIS I 25 0.100 17.321 8.348 1.00 33.52 C +ATOM 377 O HIS I 25 -0.470 16.582 9.147 1.00 29.21 O +ATOM 378 CB HIS I 25 -1.714 18.952 8.586 1.00 17.26 C +ATOM 379 CG HIS I 25 -2.072 20.431 8.350 1.00 58.38 C +ATOM 380 ND1 HIS I 25 -2.461 20.897 7.048 1.00 46.25 N +ATOM 381 CD2 HIS I 25 -2.034 21.473 9.212 1.00 40.20 C +ATOM 382 CE1 HIS I 25 -2.747 22.278 7.154 1.00 43.88 C +ATOM 383 NE2 HIS I 25 -2.470 22.616 8.516 1.00 45.93 N +ATOM 384 H HIS I 25 -0.274 19.598 6.217 1.00 0.00 H +ATOM 385 HA HIS I 25 0.301 19.271 9.179 1.00 0.00 H +ATOM 386 HB3 HIS I 25 -1.927 18.688 9.622 1.00 0.00 H +ATOM 387 HB2 HIS I 25 -2.258 18.329 7.875 1.00 0.00 H +ATOM 388 HD1 HIS I 25 -2.488 20.255 6.269 1.00 0.00 H +ATOM 389 HD2 HIS I 25 -1.706 21.320 10.229 1.00 0.00 H +ATOM 390 HE1 HIS I 25 -3.096 22.825 6.290 1.00 0.00 H +ATOM 391 N GLY I 26 1.165 16.959 7.690 1.00 9.40 N +ATOM 392 CA GLY I 26 1.761 15.662 7.904 1.00 3.00 C +ATOM 393 C GLY I 26 1.033 14.588 7.096 1.00 6.20 C +ATOM 394 O GLY I 26 1.155 13.390 7.402 1.00 9.81 O +ATOM 395 H GLY I 26 1.584 17.589 7.021 1.00 0.00 H +ATOM 396 HA3 GLY I 26 1.716 15.412 8.964 1.00 0.00 H +ATOM 397 HA2 GLY I 26 2.810 15.692 7.608 1.00 0.00 H +ATOM 398 N TYR I 27 0.417 15.009 6.040 1.00 3.00 N +ATOM 399 CA TYR I 27 -0.207 14.019 5.138 1.00 3.00 C +ATOM 400 C TYR I 27 0.278 14.217 3.692 1.00 5.39 C +ATOM 401 O TYR I 27 0.430 15.349 3.251 1.00 6.99 O +ATOM 402 CB TYR I 27 -1.728 14.174 5.147 1.00 3.00 C +ATOM 403 CG TYR I 27 -2.365 13.689 6.452 1.00 11.13 C +ATOM 404 CD1 TYR I 27 -2.419 12.339 6.736 1.00 9.16 C +ATOM 405 CD2 TYR I 27 -2.862 14.619 7.343 1.00 4.25 C +ATOM 406 CE1 TYR I 27 -2.949 11.883 7.936 1.00 4.25 C +ATOM 407 CE2 TYR I 27 -3.402 14.177 8.552 1.00 8.50 C +ATOM 408 CZ TYR I 27 -3.432 12.828 8.847 1.00 24.42 C +ATOM 409 OH TYR I 27 -3.958 12.410 10.027 1.00 30.06 O +ATOM 410 H TYR I 27 0.367 15.999 5.846 1.00 0.00 H +ATOM 411 HA TYR I 27 0.055 13.014 5.470 1.00 0.00 H +ATOM 412 HB3 TYR I 27 -2.154 13.621 4.309 1.00 0.00 H +ATOM 413 HB2 TYR I 27 -1.987 15.220 4.985 1.00 0.00 H +ATOM 414 HD1 TYR I 27 -2.046 11.621 6.020 1.00 0.00 H +ATOM 415 HD2 TYR I 27 -2.829 15.671 7.099 1.00 0.00 H +ATOM 416 HE1 TYR I 27 -2.980 10.824 8.144 1.00 0.00 H +ATOM 417 HE2 TYR I 27 -3.799 14.891 9.259 1.00 0.00 H +ATOM 418 HH TYR I 27 -4.243 13.171 10.539 1.00 0.00 H +ATOM 419 N CYS I 28 0.399 13.148 2.931 1.00 9.03 N +ATOM 420 CA CYS I 28 0.723 13.237 1.492 1.00 3.96 C +ATOM 421 C CYS I 28 -0.396 13.871 0.652 1.00 5.72 C +ATOM 422 O CYS I 28 -1.591 13.794 0.995 1.00 3.00 O +ATOM 423 CB CYS I 28 1.032 11.815 0.971 1.00 3.00 C +ATOM 424 SG CYS I 28 2.424 10.986 1.765 1.00 6.81 S +ATOM 425 H CYS I 28 0.271 12.229 3.328 1.00 0.00 H +ATOM 426 HA CYS I 28 1.621 13.845 1.380 1.00 0.00 H +ATOM 427 HB3 CYS I 28 1.201 11.854 -0.105 1.00 0.00 H +ATOM 428 HB2 CYS I 28 0.141 11.194 1.069 1.00 0.00 H +ATOM 429 N GLY I 29 -0.006 14.434 -0.481 1.00 3.00 N +ATOM 430 CA GLY I 29 -1.048 15.094 -1.223 1.00 3.56 C +ATOM 431 C GLY I 29 -0.342 15.683 -2.398 1.00 14.31 C +ATOM 432 O GLY I 29 0.736 15.188 -2.710 1.00 3.00 O +ATOM 433 OXT GLY I 29 -1.011 16.353 -3.214 1.00 11.48 O1- +ATOM 434 H GLY I 29 0.962 14.380 -0.765 1.00 0.00 H +ATOM 435 HA3 GLY I 29 -1.470 15.896 -0.617 1.00 0.00 H +ATOM 436 HA2 GLY I 29 -1.769 14.353 -1.569 1.00 0.00 H +CONECT 48 309 +CONECT 166 335 +CONECT 255 424 +CONECT 309 48 +CONECT 335 166 +CONECT 424 255 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/1vfb_ab_b.mae b/test/PDB/BondsRestoring/1vfb_ab_b.mae new file mode 100644 index 0000000..d4f8b54 --- /dev/null +++ b/test/PDB/BondsRestoring/1vfb_ab_b.mae @@ -0,0 +1,6901 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_pdb_PDB_format_version + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + "" + 3.0 + /data/user/asadovnikov/git/abase/data/1vfb_B+A|C/prepared_schrod/1vfb_ab_b.pdb + 1 + 2 + m_atom[3400] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_secondary_structure + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + i_pdb_seqres_index + ::: + 1 32 23.963000 -0.947000 -1.031000 1 D A 2 "ASP " " N " 7 1 0 1 37.52 1 1 + 2 3 25.119000 -0.797000 -1.881000 1 D A 2 "ASP " " CA " 6 0 0 1 32.56 2 1 + 3 2 25.715000 0.493000 -1.356000 1 D A 2 "ASP " " C " 6 0 0 1 29.72 3 1 + 4 15 24.964000 1.396000 -0.971000 1 D A 2 "ASP " " O " 8 0 0 1 28.87 4 1 + 5 3 24.721000 -0.606000 -3.341000 1 D A 2 "ASP " " CB " 6 0 0 1 34.71 5 1 + 6 2 24.061000 -1.777000 -4.067000 1 D A 2 "ASP " " CG " 6 0 0 1 35.11 6 1 + 7 15 23.841000 -2.849000 -3.496000 1 D A 2 "ASP " " OD1" 8 0 0 1 35.99 7 1 + 8 18 23.798000 -1.612000 -5.255000 1 D A 2 "ASP " " OD2" 8 -1 0 1 38.08 8 1 + 9 44 23.466000 -1.789000 -1.283000 1 D A 2 "ASP " " H1 " 1 0 0 1 37.52 9 1 + 10 44 24.259000 -1.007000 -0.067000 1 D A 2 "ASP " " H2 " 1 0 0 1 37.52 10 1 + 11 44 23.354000 -0.150000 -1.147000 1 D A 2 "ASP " " H3 " 1 0 0 1 37.52 11 1 + 12 41 25.810000 -1.631000 -1.763000 1 D A 2 "ASP " " HA " 1 0 0 1 32.56 12 1 + 13 41 25.592000 -0.280000 -3.909000 1 D A 2 "ASP " " HB3" 1 0 0 1 34.71 13 1 + 14 41 24.081000 0.272000 -3.424000 1 D A 2 "ASP " " HB2" 1 0 0 1 34.71 14 1 + 15 25 27.025000 0.577000 -1.277000 2 I A 2 "ILE " " N " 7 0 0 1 26.56 15 2 + 16 3 27.669000 1.808000 -0.873000 2 I A 2 "ILE " " CA " 6 0 0 1 25.29 16 2 + 17 2 27.740000 2.665000 -2.147000 2 I A 2 "ILE " " C " 6 0 0 1 26.5 17 2 + 18 15 28.123000 2.164000 -3.216000 2 I A 2 "ILE " " O " 8 0 0 1 26.25 18 2 + 19 3 29.055000 1.427000 -0.269000 2 I A 2 "ILE " " CB " 6 0 0 1 23.37 19 2 + 20 3 28.773000 0.662000 1.033000 2 I A 2 "ILE " " CG1" 6 0 0 1 21.2 20 2 + 21 3 29.938000 2.651000 -0.002000 2 I A 2 "ILE " " CG2" 6 0 0 1 21.27 21 2 + 22 3 29.941000 -0.070000 1.710000 2 I A 2 "ILE " " CD1" 6 0 0 1 19.49 22 2 + 23 43 27.597000 -0.225000 -1.500000 2 I A 2 "ILE " " H " 1 0 0 1 26.56 23 2 + 24 41 27.063000 2.313000 -0.120000 2 I A 2 "ILE " " HA " 1 0 0 1 25.29 24 2 + 25 41 29.572000 0.764000 -0.963000 2 I A 2 "ILE " " HB " 1 0 0 1 23.37 25 2 + 26 41 27.960000 -0.044000 0.863000 2 I A 2 "ILE " "HG13" 1 0 0 1 21.2 26 2 + 27 41 28.311000 1.339000 1.752000 2 I A 2 "ILE " "HG12" 1 0 0 1 21.2 27 2 + 28 41 30.891000 2.328000 0.418000 2 I A 2 "ILE " "HG21" 1 0 0 1 21.27 28 2 + 29 41 30.115000 3.183000 -0.937000 2 I A 2 "ILE " "HG22" 1 0 0 1 21.27 29 2 + 30 41 29.437000 3.314000 0.703000 2 I A 2 "ILE " "HG23" 1 0 0 1 21.27 30 2 + 31 41 29.586000 -0.562000 2.616000 2 I A 2 "ILE " "HD11" 1 0 0 1 19.49 31 2 + 32 41 30.347000 -0.816000 1.027000 2 I A 2 "ILE " "HD12" 1 0 0 1 19.49 32 2 + 33 41 30.720000 0.648000 1.968000 2 I A 2 "ILE " "HD13" 1 0 0 1 19.49 33 2 + 34 25 27.341000 3.933000 -2.058000 3 V A 2 "VAL " " N " 7 0 0 1 20.87 34 3 + 35 3 27.378000 4.863000 -3.168000 3 V A 2 "VAL " " CA " 6 0 0 1 18.69 35 3 + 36 2 28.520000 5.860000 -2.883000 3 V A 2 "VAL " " C " 6 0 0 1 16.41 36 3 + 37 15 28.799000 6.162000 -1.711000 3 V A 2 "VAL " " O " 8 0 0 1 14.99 37 3 + 38 3 25.960000 5.497000 -3.219000 3 V A 2 "VAL " " CB " 6 0 0 1 18.56 38 3 + 39 3 25.958000 6.840000 -3.959000 3 V A 2 "VAL " " CG1" 6 0 0 1 21.26 39 3 + 40 3 25.033000 4.512000 -3.911000 3 V A 2 "VAL " " CG2" 6 0 0 1 17.43 40 3 + 41 43 26.989000 4.291000 -1.182000 3 V A 2 "VAL " " H " 1 0 0 1 20.87 41 3 + 42 41 27.578000 4.326000 -4.095000 3 V A 2 "VAL " " HA " 1 0 0 1 18.69 42 3 + 43 41 25.608000 5.656000 -2.200000 3 V A 2 "VAL " " HB " 1 0 0 1 18.56 43 3 + 44 41 24.947000 7.247000 -3.971000 3 V A 2 "VAL " "HG11" 1 0 0 1 21.26 44 3 + 45 41 26.624000 7.537000 -3.450000 3 V A 2 "VAL " "HG12" 1 0 0 1 21.26 45 3 + 46 41 26.301000 6.692000 -4.983000 3 V A 2 "VAL " "HG13" 1 0 0 1 21.26 46 3 + 47 41 24.028000 4.932000 -3.961000 3 V A 2 "VAL " "HG21" 1 0 0 1 17.43 47 3 + 48 41 25.396000 4.318000 -4.920000 3 V A 2 "VAL " "HG22" 1 0 0 1 17.43 48 3 + 49 41 25.009000 3.579000 -3.349000 3 V A 2 "VAL " "HG23" 1 0 0 1 17.43 49 3 + 50 25 29.210000 6.380000 -3.898000 4 L A 2 "LEU " " N " 7 0 2 1 14.55 50 4 + 51 3 30.272000 7.355000 -3.716000 4 L A 2 "LEU " " CA " 6 0 2 1 14.24 51 4 + 52 2 29.846000 8.662000 -4.347000 4 L A 2 "LEU " " C " 6 0 2 1 12.62 52 4 + 53 15 29.410000 8.703000 -5.500000 4 L A 2 "LEU " " O " 8 0 2 1 15.43 53 4 + 54 3 31.579000 6.852000 -4.367000 4 L A 2 "LEU " " CB " 6 0 2 1 15.24 54 4 + 55 3 32.169000 5.537000 -3.756000 4 L A 2 "LEU " " CG " 6 0 2 1 18.25 55 4 + 56 3 33.058000 4.825000 -4.763000 4 L A 2 "LEU " " CD1" 6 0 2 1 19.25 56 4 + 57 3 32.972000 5.867000 -2.513000 4 L A 2 "LEU " " CD2" 6 0 2 1 19.25 57 4 + 58 43 29.003000 6.099000 -4.846000 4 L A 2 "LEU " " H " 1 0 2 1 14.55 58 4 + 59 41 30.439000 7.509000 -2.650000 4 L A 2 "LEU " " HA " 1 0 2 1 14.24 59 4 + 60 41 32.331000 7.640000 -4.321000 4 L A 2 "LEU " " HB3" 1 0 2 1 15.24 60 4 + 61 41 31.418000 6.712000 -5.436000 4 L A 2 "LEU " " HB2" 1 0 2 1 15.24 61 4 + 62 41 31.347000 4.876000 -3.481000 4 L A 2 "LEU " " HG " 1 0 2 1 18.25 62 4 + 63 41 33.457000 3.914000 -4.316000 4 L A 2 "LEU " "HD11" 1 0 2 1 19.25 63 4 + 64 41 32.474000 4.570000 -5.647000 4 L A 2 "LEU " "HD12" 1 0 2 1 19.25 64 4 + 65 41 33.881000 5.480000 -5.048000 4 L A 2 "LEU " "HD13" 1 0 2 1 19.25 65 4 + 66 41 33.381000 4.950000 -2.090000 4 L A 2 "LEU " "HD21" 1 0 2 1 19.25 66 4 + 67 41 33.787000 6.541000 -2.775000 4 L A 2 "LEU " "HD22" 1 0 2 1 19.25 67 4 + 68 41 32.325000 6.348000 -1.779000 4 L A 2 "LEU " "HD23" 1 0 2 1 19.25 68 4 + 69 25 29.953000 9.725000 -3.552000 5 T A 2 "THR " " N " 7 0 2 1 12.99 69 5 + 70 3 29.605000 11.071000 -3.975000 5 T A 2 "THR " " CA " 6 0 2 1 15.3 70 5 + 71 2 30.933000 11.764000 -4.252000 5 T A 2 "THR " " C " 6 0 2 1 14.54 71 5 + 72 15 31.714000 11.989000 -3.322000 5 T A 2 "THR " " O " 8 0 2 1 14.9 72 5 + 73 3 28.828000 11.779000 -2.835000 5 T A 2 "THR " " CB " 6 0 2 1 16.3 73 5 + 74 16 27.680000 10.993000 -2.516000 5 T A 2 "THR " " OG1" 8 0 2 1 16.67 74 5 + 75 3 28.408000 13.164000 -3.244000 5 T A 2 "THR " " CG2" 6 0 2 1 16.13 75 5 + 76 43 30.290000 9.616000 -2.606000 5 T A 2 "THR " " H " 1 0 2 1 12.99 76 5 + 77 41 29.000000 11.038000 -4.881000 5 T A 2 "THR " " HA " 1 0 2 1 15.3 77 5 + 78 41 29.469000 11.846000 -1.956000 5 T A 2 "THR " " HB " 1 0 2 1 16.3 78 5 + 79 42 27.959000 10.120000 -2.230000 5 T A 2 "THR " " HG1" 1 0 2 1 16.67 79 5 + 80 41 27.865000 13.636000 -2.425000 5 T A 2 "THR " "HG21" 1 0 2 1 16.13 80 5 + 81 41 29.291000 13.756000 -3.483000 5 T A 2 "THR " "HG22" 1 0 2 1 16.13 81 5 + 82 41 27.763000 13.105000 -4.120000 5 T A 2 "THR " "HG23" 1 0 2 1 16.13 82 5 + 83 25 31.225000 12.091000 -5.497000 6 Q A 2 "GLN " " N " 7 0 2 1 16.22 83 6 + 84 3 32.498000 12.711000 -5.868000 6 Q A 2 "GLN " " CA " 6 0 2 1 16.33 84 6 + 85 2 32.288000 14.199000 -6.157000 6 Q A 2 "GLN " " C " 6 0 2 1 14.81 85 6 + 86 15 31.236000 14.557000 -6.693000 6 Q A 2 "GLN " " O " 8 0 2 1 14.49 86 6 + 87 3 33.044000 11.990000 -7.098000 6 Q A 2 "GLN " " CB " 6 0 2 1 16.49 87 6 + 88 3 34.397000 12.505000 -7.590000 6 Q A 2 "GLN " " CG " 6 0 2 1 14.45 88 6 + 89 2 35.066000 11.533000 -8.550000 6 Q A 2 "GLN " " CD " 6 0 2 1 17.01 89 6 + 90 15 34.644000 10.389000 -8.771000 6 Q A 2 "GLN " " OE1" 8 0 2 1 16.39 90 6 + 91 25 36.113000 11.962000 -9.231000 6 Q A 2 "GLN " " NE2" 7 0 2 1 15.83 91 6 + 92 43 30.558000 11.915000 -6.235000 6 Q A 2 "GLN " " H " 1 0 2 1 16.22 92 6 + 93 41 33.204000 12.601000 -5.045000 6 Q A 2 "GLN " " HA " 1 0 2 1 16.33 93 6 + 94 41 32.317000 12.056000 -7.907000 6 Q A 2 "GLN " " HB3" 1 0 2 1 16.49 94 6 + 95 41 33.119000 10.923000 -6.887000 6 Q A 2 "GLN " " HB2" 1 0 2 1 16.49 95 6 + 96 41 35.051000 12.679000 -6.736000 6 Q A 2 "GLN " " HG3" 1 0 2 1 14.45 96 6 + 97 41 34.261000 13.467000 -8.084000 6 Q A 2 "GLN " " HG2" 1 0 2 1 14.45 97 6 + 98 43 36.583000 11.344000 -9.878000 6 Q A 2 "GLN " "HE22" 1 0 2 1 15.83 98 6 + 99 43 36.444000 12.908000 -9.105000 6 Q A 2 "GLN " "HE21" 1 0 2 1 15.83 99 6 + 100 25 33.183000 15.091000 -5.742000 7 S A 2 "SER " " N " 7 0 2 1 12.75 100 7 + 101 3 33.011000 16.468000 -6.111000 7 S A 2 "SER " " CA " 6 0 2 1 14.66 101 7 + 102 2 34.401000 17.073000 -6.190000 7 S A 2 "SER " " C " 6 0 2 1 14.22 102 7 + 103 15 35.353000 16.548000 -5.584000 7 S A 2 "SER " " O " 8 0 2 1 14.37 103 7 + 104 3 32.113000 17.247000 -5.084000 7 S A 2 "SER " " CB " 6 0 2 1 15.65 104 7 + 105 16 32.589000 17.220000 -3.760000 7 S A 2 "SER " " OG " 8 0 2 1 20.92 105 7 + 106 43 33.967000 14.795000 -5.178000 7 S A 2 "SER " " H " 1 0 2 1 12.75 106 7 + 107 41 32.547000 16.516000 -7.096000 7 S A 2 "SER " " HA " 1 0 2 1 14.66 107 7 + 108 41 31.100000 16.845000 -5.112000 7 S A 2 "SER " " HB3" 1 0 2 1 15.65 108 7 + 109 41 32.008000 18.282000 -5.409000 7 S A 2 "SER " " HB2" 1 0 2 1 15.65 109 7 + 110 42 33.463000 17.616000 -3.725000 7 S A 2 "SER " " HG " 1 0 2 1 20.92 110 7 + 111 25 34.608000 18.160000 -6.953000 8 P A 2 "PRO " " N " 7 0 0 1 16.38 111 8 + 112 3 33.586000 18.802000 -7.772000 8 P A 2 "PRO " " CA " 6 0 0 1 16.34 112 8 + 113 2 33.333000 18.052000 -9.077000 8 P A 2 "PRO " " C " 6 0 0 1 18.22 113 8 + 114 15 34.063000 17.103000 -9.384000 8 P A 2 "PRO " " O " 8 0 0 1 18.27 114 8 + 115 3 34.132000 20.209000 -7.934000 8 P A 2 "PRO " " CB " 6 0 0 1 14.63 115 8 + 116 3 35.617000 19.947000 -8.056000 8 P A 2 "PRO " " CG " 6 0 0 1 15.28 116 8 + 117 3 35.895000 18.853000 -7.046000 8 P A 2 "PRO " " CD " 6 0 0 1 15.29 117 8 + 118 41 32.656000 18.847000 -7.205000 8 P A 2 "PRO " " HA " 1 0 0 1 16.34 118 8 + 119 41 33.942000 20.774000 -7.021000 8 P A 2 "PRO " " HB3" 1 0 0 1 14.63 119 8 + 120 41 33.765000 20.630000 -8.870000 8 P A 2 "PRO " " HB2" 1 0 0 1 14.63 120 8 + 121 41 36.166000 20.846000 -7.775000 8 P A 2 "PRO " " HG3" 1 0 0 1 15.28 121 8 + 122 41 35.837000 19.578000 -9.058000 8 P A 2 "PRO " " HG2" 1 0 0 1 15.28 122 8 + 123 41 36.642000 18.171000 -7.452000 8 P A 2 "PRO " " HD2" 1 0 0 1 15.29 123 8 + 124 41 36.130000 19.305000 -6.082000 8 P A 2 "PRO " " HD3" 1 0 0 1 15.29 124 8 + 125 25 32.295000 18.437000 -9.822000 9 A A 2 "ALA " " N " 7 0 0 1 15.8 125 9 + 126 3 32.069000 17.859000 -11.133000 9 A A 2 "ALA " " CA " 6 0 0 1 17.01 126 9 + 127 2 33.140000 18.305000 -12.144000 9 A A 2 "ALA " " C " 6 0 0 1 18.11 127 9 + 128 15 33.539000 17.504000 -12.988000 9 A A 2 "ALA " " O " 8 0 0 1 17.83 128 9 + 129 3 30.680000 18.268000 -11.642000 9 A A 2 "ALA " " CB " 6 0 0 1 17.37 129 9 + 130 43 31.656000 19.138000 -9.474000 9 A A 2 "ALA " " H " 1 0 0 1 15.8 130 9 + 131 41 32.103000 16.773000 -11.046000 9 A A 2 "ALA " " HA " 1 0 0 1 17.01 131 9 + 132 41 30.511000 17.833000 -12.627000 9 A A 2 "ALA " " HB1" 1 0 0 1 17.37 132 9 + 133 41 29.918000 17.907000 -10.951000 9 A A 2 "ALA " " HB2" 1 0 0 1 17.37 133 9 + 134 41 30.623000 19.354000 -11.710000 9 A A 2 "ALA " " HB3" 1 0 0 1 17.37 134 9 + 135 25 33.619000 19.543000 -12.096000 10 S A 2 "SER " " N " 7 0 2 1 17.07 135 10 + 136 3 34.670000 20.102000 -12.958000 10 S A 2 "SER " " CA " 6 0 2 1 22.59 136 10 + 137 2 35.495000 21.048000 -12.106000 10 S A 2 "SER " " C " 6 0 2 1 22.44 137 10 + 138 15 34.988000 21.583000 -11.105000 10 S A 2 "SER " " O " 8 0 2 1 22.2 138 10 + 139 3 34.137000 20.950000 -14.082000 10 S A 2 "SER " " CB " 6 0 2 1 23.3 139 10 + 140 16 33.377000 20.134000 -14.946000 10 S A 2 "SER " " OG " 8 0 2 1 34.48 140 10 + 141 43 33.257000 20.199000 -11.419000 10 S A 2 "SER " " H " 1 0 2 1 17.07 141 10 + 142 41 35.299000 19.304000 -13.353000 10 S A 2 "SER " " HA " 1 0 2 1 22.59 142 10 + 143 41 34.970000 21.386000 -14.634000 10 S A 2 "SER " " HB3" 1 0 2 1 23.3 143 10 + 144 41 33.502000 21.737000 -13.674000 10 S A 2 "SER " " HB2" 1 0 2 1 23.3 144 10 + 145 42 33.934000 19.437000 -15.301000 10 S A 2 "SER " " HG " 1 0 2 1 34.48 145 10 + 146 25 36.746000 21.228000 -12.496000 11 L A 2 "LEU " " N " 7 0 2 1 21.59 146 11 + 147 3 37.717000 22.117000 -11.863000 11 L A 2 "LEU " " CA " 6 0 2 1 25.02 147 11 + 148 2 38.424000 22.801000 -13.026000 11 L A 2 "LEU " " C " 6 0 2 1 26.13 148 11 + 149 15 38.809000 22.081000 -13.962000 11 L A 2 "LEU " " O " 8 0 2 1 25.07 149 11 + 150 3 38.836000 21.392000 -11.122000 11 L A 2 "LEU " " CB " 6 0 2 1 26.03 150 11 + 151 3 38.795000 20.914000 -9.704000 11 L A 2 "LEU " " CG " 6 0 2 1 29.76 151 11 + 152 3 39.564000 19.619000 -9.589000 11 L A 2 "LEU " " CD1" 6 0 2 1 30.81 152 11 + 153 3 39.381000 21.988000 -8.795000 11 L A 2 "LEU " " CD2" 6 0 2 1 32.46 153 11 + 154 43 37.102000 20.727000 -13.297000 11 L A 2 "LEU " " H " 1 0 2 1 21.59 154 11 + 155 41 37.224000 22.845000 -11.218000 11 L A 2 "LEU " " HA " 1 0 2 1 25.02 155 11 + 156 41 39.758000 21.955000 -11.264000 11 L A 2 "LEU " " HB3" 1 0 2 1 26.03 156 11 + 157 41 39.181000 20.569000 -11.748000 11 L A 2 "LEU " " HB2" 1 0 2 1 26.03 157 11 + 158 41 37.758000 20.737000 -9.420000 11 L A 2 "LEU " " HG " 1 0 2 1 29.76 158 11 + 159 41 39.535000 19.269000 -8.557000 11 L A 2 "LEU " "HD11" 1 0 2 1 30.81 159 11 + 160 41 39.113000 18.869000 -10.239000 11 L A 2 "LEU " "HD12" 1 0 2 1 30.81 160 11 + 161 41 40.599000 19.783000 -9.888000 11 L A 2 "LEU " "HD13" 1 0 2 1 30.81 161 11 + 162 41 39.353000 21.644000 -7.761000 11 L A 2 "LEU " "HD21" 1 0 2 1 32.46 162 11 + 163 41 40.413000 22.186000 -9.084000 11 L A 2 "LEU " "HD22" 1 0 2 1 32.46 163 11 + 164 41 38.796000 22.903000 -8.889000 11 L A 2 "LEU " "HD23" 1 0 2 1 32.46 164 11 + 165 25 38.614000 24.122000 -13.031000 12 S A 2 "SER " " N " 7 0 2 1 25.29 165 12 + 166 3 39.432000 24.769000 -14.057000 12 S A 2 "SER " " CA " 6 0 2 1 27.68 166 12 + 167 2 40.728000 25.100000 -13.343000 12 S A 2 "SER " " C " 6 0 2 1 26.51 167 12 + 168 15 40.686000 25.642000 -12.230000 12 S A 2 "SER " " O " 8 0 2 1 28.64 168 12 + 169 3 38.805000 26.061000 -14.563000 12 S A 2 "SER " " CB " 6 0 2 1 29.48 169 12 + 170 16 37.558000 25.807000 -15.194000 12 S A 2 "SER " " OG " 8 0 2 1 37.49 170 12 + 171 43 38.189000 24.696000 -12.317000 12 S A 2 "SER " " H " 1 0 2 1 25.29 171 12 + 172 41 39.617000 24.085000 -14.885000 12 S A 2 "SER " " HA " 1 0 2 1 27.68 172 12 + 173 41 39.480000 26.538000 -15.273000 12 S A 2 "SER " " HB3" 1 0 2 1 29.48 173 12 + 174 41 38.656000 26.744000 -13.727000 12 S A 2 "SER " " HB2" 1 0 2 1 29.48 174 12 + 175 42 36.958000 25.399000 -14.565000 12 S A 2 "SER " " HG " 1 0 2 1 37.49 175 12 + 176 25 41.886000 24.788000 -13.909000 13 A A 2 "ALA " " N " 7 0 0 1 23.99 176 13 + 177 3 43.145000 25.018000 -13.235000 13 A A 2 "ALA " " CA " 6 0 0 1 24.32 177 13 + 178 2 44.257000 25.319000 -14.240000 13 A A 2 "ALA " " C " 6 0 0 1 25.54 178 13 + 179 15 44.225000 24.910000 -15.406000 13 A A 2 "ALA " " O " 8 0 0 1 24.72 179 13 + 180 3 43.561000 23.793000 -12.444000 13 A A 2 "ALA " " CB " 6 0 0 1 24.39 180 13 + 181 43 41.903000 24.379000 -14.833000 13 A A 2 "ALA " " H " 1 0 0 1 23.99 181 13 + 182 41 43.038000 25.864000 -12.556000 13 A A 2 "ALA " " HA " 1 0 0 1 24.32 182 13 + 183 41 44.510000 23.987000 -11.945000 13 A A 2 "ALA " " HB1" 1 0 0 1 24.39 183 13 + 184 41 42.799000 23.565000 -11.699000 13 A A 2 "ALA " " HB2" 1 0 0 1 24.39 184 13 + 185 41 43.673000 22.945000 -13.119000 13 A A 2 "ALA " " HB3" 1 0 0 1 24.39 185 13 + 186 25 45.248000 26.045000 -13.757000 14 S A 2 "SER " " N " 7 0 0 1 24.7 186 14 + 187 3 46.421000 26.350000 -14.529000 14 S A 2 "SER " " CA " 6 0 0 1 27.29 187 14 + 188 2 47.490000 25.349000 -14.125000 14 S A 2 "SER " " C " 6 0 0 1 24.4 188 14 + 189 15 47.445000 24.778000 -13.033000 14 S A 2 "SER " " O " 8 0 0 1 23.58 189 14 + 190 3 46.945000 27.761000 -14.217000 14 S A 2 "SER " " CB " 6 0 0 1 27.65 190 14 + 191 16 45.939000 28.736000 -14.421000 14 S A 2 "SER " " OG " 8 0 0 1 34.68 191 14 + 192 43 45.197000 26.406000 -12.815000 14 S A 2 "SER " " H " 1 0 0 1 24.7 192 14 + 193 41 46.204000 26.258000 -15.593000 14 S A 2 "SER " " HA " 1 0 0 1 27.29 193 14 + 194 41 47.799000 27.981000 -14.858000 14 S A 2 "SER " " HB3" 1 0 0 1 27.65 194 14 + 195 41 47.285000 27.801000 -13.182000 14 S A 2 "SER " " HB2" 1 0 0 1 27.65 195 14 + 196 42 45.650000 28.712000 -15.336000 14 S A 2 "SER " " HG " 1 0 0 1 34.68 196 14 + 197 25 48.473000 25.153000 -15.007000 15 V A 2 "VAL " " N " 7 0 0 1 24.33 197 15 + 198 3 49.668000 24.381000 -14.722000 15 V A 2 "VAL " " CA " 6 0 0 1 21.98 198 15 + 199 2 50.369000 25.048000 -13.549000 15 V A 2 "VAL " " C " 6 0 0 1 21.33 199 15 + 200 15 50.507000 26.277000 -13.425000 15 V A 2 "VAL " " O " 8 0 0 1 20.92 200 15 + 201 3 50.593000 24.342000 -15.986000 15 V A 2 "VAL " " CB " 6 0 0 1 23.23 201 15 + 202 3 51.955000 23.715000 -15.678000 15 V A 2 "VAL " " CG1" 6 0 0 1 20.34 202 15 + 203 3 49.890000 23.513000 -17.069000 15 V A 2 "VAL " " CG2" 6 0 0 1 23.33 203 15 + 204 43 48.408000 25.553000 -15.932000 15 V A 2 "VAL " " H " 1 0 0 1 24.33 204 15 + 205 41 49.387000 23.365000 -14.447000 15 V A 2 "VAL " " HA " 1 0 0 1 21.98 205 15 + 206 41 50.741000 25.358000 -16.353000 15 V A 2 "VAL " " HB " 1 0 0 1 23.23 206 15 + 207 41 52.565000 23.708000 -16.581000 15 V A 2 "VAL " "HG11" 1 0 0 1 20.34 207 15 + 208 41 52.457000 24.298000 -14.906000 15 V A 2 "VAL " "HG12" 1 0 0 1 20.34 208 15 + 209 41 51.814000 22.693000 -15.327000 15 V A 2 "VAL " "HG13" 1 0 0 1 20.34 209 15 + 210 41 50.517000 23.472000 -17.960000 15 V A 2 "VAL " "HG21" 1 0 0 1 23.33 210 15 + 211 41 49.718000 22.502000 -16.699000 15 V A 2 "VAL " "HG22" 1 0 0 1 23.33 211 15 + 212 41 48.935000 23.975000 -17.318000 15 V A 2 "VAL " "HG23" 1 0 0 1 23.33 212 15 + 213 25 50.737000 24.190000 -12.623000 16 G A 2 "GLY " " N " 7 0 0 1 20.44 213 16 + 214 3 51.480000 24.632000 -11.480000 16 G A 2 "GLY " " CA " 6 0 0 1 18.39 214 16 + 215 2 50.554000 24.780000 -10.295000 16 G A 2 "GLY " " C " 6 0 0 1 21.57 215 16 + 216 15 51.103000 24.854000 -9.198000 16 G A 2 "GLY " " O " 8 0 0 1 23.97 216 16 + 217 43 50.496000 23.213000 -12.715000 16 G A 2 "GLY " " H " 1 0 0 1 20.44 217 16 + 218 41 51.946000 25.593000 -11.699000 16 G A 2 "GLY " " HA3" 1 0 0 1 18.39 218 16 + 219 41 52.255000 23.902000 -11.246000 16 G A 2 "GLY " " HA2" 1 0 0 1 18.39 219 16 + 220 25 49.223000 24.861000 -10.441000 17 E A 2 "GLU " " N " 7 0 0 1 21.56 220 17 + 221 3 48.319000 24.857000 -9.304000 17 E A 2 "GLU " " CA " 6 0 0 1 24.54 221 17 + 222 2 48.240000 23.507000 -8.579000 17 E A 2 "GLU " " C " 6 0 0 1 21.95 222 17 + 223 15 48.578000 22.452000 -9.131000 17 E A 2 "GLU " " O " 8 0 0 1 20.26 223 17 + 224 3 46.935000 25.187000 -9.736000 17 E A 2 "GLU " " CB " 6 0 0 1 26.08 224 17 + 225 3 46.697000 26.649000 -9.999000 17 E A 2 "GLU " " CG " 6 0 0 1 34.67 225 17 + 226 2 45.260000 26.976000 -10.409000 17 E A 2 "GLU " " CD " 6 0 0 1 39.87 226 17 + 227 15 44.310000 26.428000 -9.835000 17 E A 2 "GLU " " OE1" 8 0 0 1 44.72 227 17 + 228 18 45.094000 27.792000 -11.316000 17 E A 2 "GLU " " OE2" 8 -1 0 1 42.79 228 17 + 229 43 48.819000 24.928000 -11.364000 17 E A 2 "GLU " " H " 1 0 0 1 21.56 229 17 + 230 41 48.651000 25.614000 -8.594000 17 E A 2 "GLU " " HA " 1 0 0 1 24.54 230 17 + 231 41 46.229000 24.836000 -8.984000 17 E A 2 "GLU " " HB3" 1 0 0 1 26.08 231 17 + 232 41 46.690000 24.615000 -10.631000 17 E A 2 "GLU " " HB2" 1 0 0 1 26.08 232 17 + 233 41 47.381000 26.993000 -10.774000 17 E A 2 "GLU " " HG3" 1 0 0 1 34.67 233 17 + 234 41 46.959000 27.224000 -9.111000 17 E A 2 "GLU " " HG2" 1 0 0 1 34.67 234 17 + 235 25 47.826000 23.507000 -7.318000 18 T A 2 "THR " " N " 7 0 0 1 23.7 235 18 + 236 3 47.508000 22.277000 -6.595000 18 T A 2 "THR " " CA " 6 0 0 1 22.44 236 18 + 237 2 45.977000 22.184000 -6.515000 18 T A 2 "THR " " C " 6 0 0 1 21.72 237 18 + 238 15 45.302000 23.199000 -6.298000 18 T A 2 "THR " " O " 8 0 0 1 23.89 238 18 + 239 3 48.142000 22.337000 -5.208000 18 T A 2 "THR " " CB " 6 0 0 1 22.56 239 18 + 240 16 49.544000 22.192000 -5.450000 18 T A 2 "THR " " OG1" 8 0 0 1 27.56 240 18 + 241 3 47.643000 21.275000 -4.242000 18 T A 2 "THR " " CG2" 6 0 0 1 19.16 241 18 + 242 43 47.720000 24.380000 -6.821000 18 T A 2 "THR " " H " 1 0 0 1 23.7 242 18 + 243 41 47.900000 21.419000 -7.141000 18 T A 2 "THR " " HA " 1 0 0 1 22.44 243 18 + 244 41 47.958000 23.321000 -4.777000 18 T A 2 "THR " " HB " 1 0 0 1 22.56 244 18 + 245 42 49.771000 21.259000 -5.469000 18 T A 2 "THR " " HG1" 1 0 0 1 27.56 245 18 + 246 41 48.146000 21.391000 -3.282000 18 T A 2 "THR " "HG21" 1 0 0 1 19.16 246 18 + 247 41 46.567000 21.385000 -4.104000 18 T A 2 "THR " "HG22" 1 0 0 1 19.16 247 18 + 248 41 47.858000 20.286000 -4.646000 18 T A 2 "THR " "HG23" 1 0 0 1 19.16 248 18 + 249 25 45.372000 21.010000 -6.706000 19 V A 2 "VAL " " N " 7 0 2 1 18.2 249 19 + 250 3 43.923000 20.850000 -6.658000 19 V A 2 "VAL " " CA " 6 0 2 1 18.07 250 19 + 251 2 43.600000 19.615000 -5.813000 19 V A 2 "VAL " " C " 6 0 2 1 18.34 251 19 + 252 15 44.481000 18.768000 -5.590000 19 V A 2 "VAL " " O " 8 0 2 1 18.98 252 19 + 253 3 43.284000 20.653000 -8.074000 19 V A 2 "VAL " " CB " 6 0 2 1 19.99 253 19 + 254 3 43.527000 21.923000 -8.891000 19 V A 2 "VAL " " CG1" 6 0 2 1 19.87 254 19 + 255 3 43.819000 19.389000 -8.766000 19 V A 2 "VAL " " CG2" 6 0 2 1 15.8 255 19 + 256 43 45.921000 20.183000 -6.893000 19 V A 2 "VAL " " H " 1 0 2 1 18.2 256 19 + 257 41 43.483000 21.729000 -6.187000 19 V A 2 "VAL " " HA " 1 0 2 1 18.07 257 19 + 258 41 42.208000 20.536000 -7.945000 19 V A 2 "VAL " " HB " 1 0 2 1 19.99 258 19 + 259 41 43.089000 21.807000 -9.883000 19 V A 2 "VAL " "HG11" 1 0 2 1 19.87 259 19 + 260 41 43.066000 22.773000 -8.388000 19 V A 2 "VAL " "HG12" 1 0 2 1 19.87 260 19 + 261 41 44.599000 22.095000 -8.986000 19 V A 2 "VAL " "HG13" 1 0 2 1 19.87 261 19 + 262 41 43.353000 19.286000 -9.746000 19 V A 2 "VAL " "HG21" 1 0 2 1 15.8 262 19 + 263 41 44.900000 19.469000 -8.885000 19 V A 2 "VAL " "HG22" 1 0 2 1 15.8 263 19 + 264 41 43.585000 18.515000 -8.159000 19 V A 2 "VAL " "HG23" 1 0 2 1 15.8 264 19 + 265 25 42.366000 19.471000 -5.346000 20 T A 2 "THR " " N " 7 0 2 1 20.2 265 20 + 266 3 41.955000 18.351000 -4.509000 20 T A 2 "THR " " CA " 6 0 2 1 20.89 266 20 + 267 2 40.623000 17.848000 -4.995000 20 T A 2 "THR " " C " 6 0 2 1 18.07 267 20 + 268 15 39.740000 18.666000 -5.271000 20 T A 2 "THR " " O " 8 0 2 1 21.67 268 20 + 269 3 41.807000 18.787000 -3.063000 20 T A 2 "THR " " CB " 6 0 2 1 24.4 269 20 + 270 16 43.033000 19.414000 -2.703000 20 T A 2 "THR " " OG1" 8 0 2 1 29.75 270 20 + 271 3 41.530000 17.616000 -2.129000 20 T A 2 "THR " " CG2" 6 0 2 1 26.48 271 20 + 272 43 41.659000 20.158000 -5.567000 20 T A 2 "THR " " H " 1 0 2 1 20.2 272 20 + 273 41 42.694000 17.553000 -4.577000 20 T A 2 "THR " " HA " 1 0 2 1 20.89 273 20 + 274 41 40.995000 19.510000 -2.985000 20 T A 2 "THR " " HB " 1 0 2 1 24.4 274 20 + 275 42 43.187000 20.169000 -3.275000 20 T A 2 "THR " " HG1" 1 0 2 1 29.75 275 20 + 276 41 41.432000 17.981000 -1.107000 20 T A 2 "THR " "HG21" 1 0 2 1 26.48 276 20 + 277 41 40.605000 17.123000 -2.428000 20 T A 2 "THR " "HG22" 1 0 2 1 26.48 277 20 + 278 41 42.354000 16.905000 -2.183000 20 T A 2 "THR " "HG23" 1 0 2 1 26.48 278 20 + 279 25 40.425000 16.535000 -5.093000 21 I A 2 "ILE " " N " 7 0 2 1 18.16 279 21 + 280 3 39.172000 15.954000 -5.571000 21 I A 2 "ILE " " CA " 6 0 2 1 17.85 280 21 + 281 2 38.669000 15.092000 -4.414000 21 I A 2 "ILE " " C " 6 0 2 1 17.38 281 21 + 282 15 39.515000 14.447000 -3.790000 21 I A 2 "ILE " " O " 8 0 2 1 16.75 282 21 + 283 3 39.423000 15.071000 -6.822000 21 I A 2 "ILE " " CB " 6 0 2 1 18.01 283 21 + 284 3 39.930000 15.947000 -7.969000 21 I A 2 "ILE " " CG1" 6 0 2 1 22.33 284 21 + 285 3 38.119000 14.363000 -7.239000 21 I A 2 "ILE " " CG2" 6 0 2 1 19.5 285 21 + 286 3 40.546000 15.172000 -9.175000 21 I A 2 "ILE " " CD1" 6 0 2 1 22.55 286 21 + 287 43 41.159000 15.893000 -4.831000 21 I A 2 "ILE " " H " 1 0 2 1 18.16 287 21 + 288 41 38.452000 16.740000 -5.800000 21 I A 2 "ILE " " HA " 1 0 2 1 17.85 288 21 + 289 41 40.177000 14.321000 -6.585000 21 I A 2 "ILE " " HB " 1 0 2 1 18.01 289 21 + 290 41 40.663000 16.656000 -7.584000 21 I A 2 "ILE " "HG13" 1 0 2 1 22.33 290 21 + 291 41 39.118000 16.581000 -8.325000 21 I A 2 "ILE " "HG12" 1 0 2 1 22.33 291 21 + 292 41 38.305000 13.746000 -8.118000 21 I A 2 "ILE " "HG21" 1 0 2 1 19.5 292 21 + 293 41 37.769000 13.733000 -6.421000 21 I A 2 "ILE " "HG22" 1 0 2 1 19.5 293 21 + 294 41 37.359000 15.108000 -7.474000 21 I A 2 "ILE " "HG23" 1 0 2 1 19.5 294 21 + 295 41 40.875000 15.882000 -9.934000 21 I A 2 "ILE " "HD11" 1 0 2 1 22.55 295 21 + 296 41 41.399000 14.585000 -8.833000 21 I A 2 "ILE " "HD12" 1 0 2 1 22.55 296 21 + 297 41 39.795000 14.507000 -9.602000 21 I A 2 "ILE " "HD13" 1 0 2 1 22.55 297 21 + 298 25 37.380000 15.035000 -4.059000 22 T A 2 "THR " " N " 7 0 2 1 17.91 298 22 + 299 3 36.939000 14.193000 -2.959000 22 T A 2 "THR " " CA " 6 0 2 1 18.36 299 22 + 300 2 35.891000 13.160000 -3.319000 22 T A 2 "THR " " C " 6 0 2 1 15.75 300 22 + 301 15 35.093000 13.345000 -4.242000 22 T A 2 "THR " " O " 8 0 2 1 15.52 301 22 + 302 3 36.415000 15.097000 -1.809000 22 T A 2 "THR " " CB " 6 0 2 1 20 302 22 + 303 16 35.269000 15.799000 -2.292000 22 T A 2 "THR " " OG1" 8 0 2 1 22.72 303 22 + 304 3 37.431000 16.139000 -1.385000 22 T A 2 "THR " " CG2" 6 0 2 1 19.97 304 22 + 305 43 36.694000 15.583000 -4.558000 22 T A 2 "THR " " H " 1 0 2 1 17.91 305 22 + 306 41 37.812000 13.658000 -2.584000 22 T A 2 "THR " " HA " 1 0 2 1 18.36 306 22 + 307 41 36.138000 14.482000 -0.953000 22 T A 2 "THR " " HB " 1 0 2 1 20 307 22 + 308 42 35.517000 16.334000 -3.049000 22 T A 2 "THR " " HG1" 1 0 2 1 22.72 308 22 + 309 41 37.016000 16.745000 -0.579000 22 T A 2 "THR " "HG21" 1 0 2 1 19.97 309 22 + 310 41 38.337000 15.643000 -1.037000 22 T A 2 "THR " "HG22" 1 0 2 1 19.97 310 22 + 311 41 37.671000 16.780000 -2.234000 22 T A 2 "THR " "HG23" 1 0 2 1 19.97 311 22 + 312 25 35.898000 12.048000 -2.629000 23 C A 2 "CYS " " N " 7 0 2 1 15.81 312 23 + 313 3 34.879000 11.041000 -2.764000 23 C A 2 "CYS " " CA " 6 0 2 1 17.76 313 23 + 314 2 34.402000 10.720000 -1.368000 23 C A 2 "CYS " " C " 6 0 2 1 15.4 314 23 + 315 15 35.216000 10.443000 -0.483000 23 C A 2 "CYS " " O " 8 0 2 1 18.23 315 23 + 316 3 35.421000 9.763000 -3.415000 23 C A 2 "CYS " " CB " 6 0 2 1 18.35 316 23 + 317 49 35.279000 9.926000 -5.224000 23 C A 2 "CYS " " SG " 16 0 2 1 24.36 317 23 + 318 43 36.640000 11.868000 -1.968000 23 C A 2 "CYS " " H " 1 0 2 1 15.81 318 23 + 319 41 34.051000 11.432000 -3.355000 23 C A 2 "CYS " " HA " 1 0 2 1 17.76 319 23 + 320 41 34.834000 8.908000 -3.080000 23 C A 2 "CYS " " HB3" 1 0 2 1 18.35 320 23 + 321 41 36.469000 9.633000 -3.143000 23 C A 2 "CYS " " HB2" 1 0 2 1 18.35 321 23 + 322 25 33.105000 10.798000 -1.127000 24 R A 2 "ARG " " N " 7 0 2 1 16.44 322 24 + 323 3 32.583000 10.439000 0.167000 24 R A 2 "ARG " " CA " 6 0 2 1 18.34 323 24 + 324 2 31.742000 9.192000 0.003000 24 R A 2 "ARG " " C " 6 0 2 1 15.89 324 24 + 325 15 30.869000 9.139000 -0.863000 24 R A 2 "ARG " " O " 8 0 2 1 18.71 325 24 + 326 3 31.788000 11.631000 0.699000 24 R A 2 "ARG " " CB " 6 0 2 1 19.2 326 24 + 327 3 30.884000 11.285000 1.890000 24 R A 2 "ARG " " CG " 6 0 2 1 25.12 327 24 + 328 3 30.165000 12.449000 2.578000 24 R A 2 "ARG " " CD " 6 0 2 1 29.73 328 24 + 329 25 29.498000 13.397000 1.692000 24 R A 2 "ARG " " NE " 7 0 2 1 34.02 329 24 + 330 2 28.340000 13.186000 1.055000 24 R A 2 "ARG " " CZ " 6 0 2 1 33.69 330 24 + 331 25 27.626000 12.068000 1.191000 24 R A 2 "ARG " " NH1" 7 0 2 1 35.29 331 24 + 332 31 27.876000 14.146000 0.255000 24 R A 2 "ARG " " NH2" 7 1 2 1 34.35 332 24 + 333 43 32.475000 11.110000 -1.852000 24 R A 2 "ARG " " H " 1 0 2 1 16.44 333 24 + 334 41 33.411000 10.228000 0.843000 24 R A 2 "ARG " " HA " 1 0 2 1 18.34 334 24 + 335 41 31.183000 12.050000 -0.105000 24 R A 2 "ARG " " HB3" 1 0 2 1 19.2 335 24 + 336 41 32.477000 12.426000 0.986000 24 R A 2 "ARG " " HB2" 1 0 2 1 19.2 336 24 + 337 41 31.463000 10.733000 2.631000 24 R A 2 "ARG " " HG3" 1 0 2 1 25.12 337 24 + 338 41 30.149000 10.543000 1.578000 24 R A 2 "ARG " " HG2" 1 0 2 1 25.12 338 24 + 339 41 30.872000 12.985000 3.211000 24 R A 2 "ARG " " HD3" 1 0 2 1 29.73 339 24 + 340 41 29.442000 12.054000 3.292000 24 R A 2 "ARG " " HD2" 1 0 2 1 29.73 340 24 + 341 43 29.985000 14.274000 1.577000 24 R A 2 "ARG " " HE " 1 0 2 1 34.02 341 24 + 342 43 26.758000 11.959000 0.687000 24 R A 2 "ARG " "HH12" 1 0 2 1 35.29 342 24 + 343 43 27.954000 11.330000 1.798000 24 R A 2 "ARG " "HH11" 1 0 2 1 35.29 343 24 + 344 44 27.005000 14.015000 -0.239000 24 R A 2 "ARG " "HH22" 1 0 2 1 34.35 344 24 + 345 44 28.396000 15.005000 0.142000 24 R A 2 "ARG " "HH21" 1 0 2 1 34.35 345 24 + 346 25 31.995000 8.163000 0.792000 25 A A 2 "ALA " " N " 7 0 2 1 15.98 346 25 + 347 3 31.231000 6.921000 0.754000 25 A A 2 "ALA " " CA " 6 0 2 1 16.09 347 25 + 348 2 30.002000 6.926000 1.673000 25 A A 2 "ALA " " C " 6 0 2 1 17.01 348 25 + 349 15 30.101000 7.449000 2.778000 25 A A 2 "ALA " " O " 8 0 2 1 16.56 349 25 + 350 3 32.124000 5.783000 1.180000 25 A A 2 "ALA " " CB " 6 0 2 1 13.41 350 25 + 351 43 32.749000 8.214000 1.462000 25 A A 2 "ALA " " H " 1 0 2 1 15.98 351 25 + 352 41 30.902000 6.744000 -0.270000 25 A A 2 "ALA " " HA " 1 0 2 1 16.09 352 25 + 353 41 31.561000 4.850000 1.155000 25 A A 2 "ALA " " HB1" 1 0 2 1 13.41 353 25 + 354 41 32.973000 5.713000 0.500000 25 A A 2 "ALA " " HB2" 1 0 2 1 13.41 354 25 + 355 41 32.484000 5.962000 2.193000 25 A A 2 "ALA " " HB3" 1 0 2 1 13.41 355 25 + 356 25 28.843000 6.362000 1.303000 26 S A 2 "SER " " N " 7 0 0 1 17.36 356 26 + 357 3 27.689000 6.308000 2.171000 26 S A 2 "SER " " CA " 6 0 0 1 18.79 357 26 + 358 2 27.872000 5.308000 3.319000 26 S A 2 "SER " " C " 6 0 0 1 20.22 358 26 + 359 15 27.055000 5.262000 4.249000 26 S A 2 "SER " " O " 8 0 0 1 24.64 359 26 + 360 3 26.456000 5.930000 1.359000 26 S A 2 "SER " " CB " 6 0 0 1 16.64 360 26 + 361 16 26.637000 4.678000 0.699000 26 S A 2 "SER " " OG " 8 0 0 1 17.82 361 26 + 362 43 28.751000 5.952000 0.384000 26 S A 2 "SER " " H " 1 0 0 1 17.36 362 26 + 363 41 27.531000 7.299000 2.598000 26 S A 2 "SER " " HA " 1 0 0 1 18.79 363 26 + 364 41 26.257000 6.705000 0.619000 26 S A 2 "SER " " HB3" 1 0 0 1 16.64 364 26 + 365 41 25.591000 5.870000 2.019000 26 S A 2 "SER " " HB2" 1 0 0 1 16.64 365 26 + 366 42 26.312000 3.970000 1.260000 26 S A 2 "SER " " HG " 1 0 0 1 17.82 366 26 + 367 25 28.923000 4.489000 3.314000 27 G A 2 "GLY " " N " 7 0 0 1 18.04 367 27 + 368 3 29.190000 3.577000 4.396000 27 G A 2 "GLY " " CA " 6 0 0 1 14.19 368 27 + 369 2 30.669000 3.343000 4.447000 27 G A 2 "GLY " " C " 6 0 0 1 16.77 369 27 + 370 15 31.370000 3.639000 3.467000 27 G A 2 "GLY " " O " 8 0 0 1 17.94 370 27 + 371 43 29.564000 4.495000 2.533000 27 G A 2 "GLY " " H " 1 0 0 1 18.04 371 27 + 372 41 28.679000 2.632000 4.209000 27 G A 2 "GLY " " HA3" 1 0 0 1 14.19 372 27 + 373 41 28.860000 4.022000 5.335000 27 G A 2 "GLY " " HA2" 1 0 0 1 14.19 373 27 + 374 25 31.177000 2.856000 5.583000 28 N A 2 "ASN " " N " 7 0 0 1 16.12 374 28 + 375 3 32.615000 2.654000 5.755000 28 N A 2 "ASN " " CA " 6 0 0 1 19.88 375 28 + 376 2 33.165000 1.646000 4.741000 28 N A 2 "ASN " " C " 6 0 0 1 19.16 376 28 + 377 15 32.667000 0.513000 4.629000 28 N A 2 "ASN " " O " 8 0 0 1 17.27 377 28 + 378 3 32.876000 2.157000 7.167000 28 N A 2 "ASN " " CB " 6 0 0 1 19.16 378 28 + 379 2 34.324000 2.099000 7.594000 28 N A 2 "ASN " " CG " 6 0 0 1 19.6 379 28 + 380 15 35.268000 2.367000 6.845000 28 N A 2 "ASN " " OD1" 8 0 0 1 19.73 380 28 + 381 25 34.584000 1.642000 8.811000 28 N A 2 "ASN " " ND2" 7 0 0 1 23.36 381 28 + 382 43 30.564000 2.618000 6.349000 28 N A 2 "ASN " " H " 1 0 0 1 16.12 382 28 + 383 41 33.124000 3.608000 5.617000 28 N A 2 "ASN " " HA " 1 0 0 1 19.88 383 28 + 384 41 32.425000 1.172000 7.291000 28 N A 2 "ASN " " HB3" 1 0 0 1 19.16 384 28 + 385 41 32.317000 2.771000 7.873000 28 N A 2 "ASN " " HB2" 1 0 0 1 19.16 385 28 + 386 43 35.539000 1.587000 9.136000 28 N A 2 "ASN " "HD22" 1 0 0 1 23.36 386 28 + 387 43 33.828000 1.349000 9.413000 28 N A 2 "ASN " "HD21" 1 0 0 1 23.36 387 28 + 388 25 34.120000 2.070000 3.922000 29 I A 2 "ILE " " N " 7 0 0 1 17.75 388 29 + 389 3 34.721000 1.156000 2.963000 29 I A 2 "ILE " " CA " 6 0 0 1 15.68 389 29 + 390 2 36.093000 0.678000 3.396000 29 I A 2 "ILE " " C " 6 0 0 1 15.4 390 29 + 391 15 36.791000 -0.020000 2.650000 29 I A 2 "ILE " " O " 8 0 0 1 14.35 391 29 + 392 3 34.797000 1.790000 1.536000 29 I A 2 "ILE " " CB " 6 0 0 1 13.45 392 29 + 393 3 35.465000 3.158000 1.508000 29 I A 2 "ILE " " CG1" 6 0 0 1 13.79 393 29 + 394 3 33.368000 1.872000 1.012000 29 I A 2 "ILE " " CG2" 6 0 0 1 11.35 394 29 + 395 3 35.661000 3.646000 0.049000 29 I A 2 "ILE " " CD1" 6 0 0 1 13.34 395 29 + 396 43 34.431000 3.030000 3.964000 29 I A 2 "ILE " " H " 1 0 0 1 17.75 396 29 + 397 41 34.075000 0.280000 2.897000 29 I A 2 "ILE " " HA " 1 0 0 1 15.68 397 29 + 398 41 35.362000 1.118000 0.890000 29 I A 2 "ILE " " HB " 1 0 0 1 13.45 398 29 + 399 41 36.434000 3.099000 2.004000 29 I A 2 "ILE " "HG13" 1 0 0 1 13.79 399 29 + 400 41 34.848000 3.874000 2.050000 29 I A 2 "ILE " "HG12" 1 0 0 1 13.79 400 29 + 401 41 33.371000 2.310000 0.014000 29 I A 2 "ILE " "HG21" 1 0 0 1 11.35 401 29 + 402 41 32.939000 0.871000 0.967000 29 I A 2 "ILE " "HG22" 1 0 0 1 11.35 402 29 + 403 41 32.771000 2.493000 1.679000 29 I A 2 "ILE " "HG23" 1 0 0 1 11.35 403 29 + 404 41 36.140000 4.625000 0.054000 29 I A 2 "ILE " "HD11" 1 0 0 1 13.34 404 29 + 405 41 36.290000 2.937000 -0.490000 29 I A 2 "ILE " "HD12" 1 0 0 1 13.34 405 29 + 406 41 34.691000 3.719000 -0.444000 29 I A 2 "ILE " "HD13" 1 0 0 1 13.34 406 29 + 407 25 36.509000 1.061000 4.616000 30 H A 2 "HIS " " N " 7 0 0 1 12.79 407 30 + 408 3 37.711000 0.535000 5.256000 30 H A 2 "HIS " " CA " 6 0 0 1 15 408 30 + 409 2 39.017000 0.678000 4.452000 30 H A 2 "HIS " " C " 6 0 0 1 16.87 409 30 + 410 15 39.825000 -0.259000 4.413000 30 H A 2 "HIS " " O " 8 0 0 1 13.64 410 30 + 411 3 37.499000 -0.963000 5.598000 30 H A 2 "HIS " " CB " 6 0 0 1 16.67 411 30 + 412 2 36.388000 -1.259000 6.588000 30 H A 2 "HIS " " CG " 6 0 0 1 18.81 412 30 + 413 25 35.062000 -1.379000 6.263000 30 H A 2 "HIS " " ND1" 7 0 0 1 20.31 413 30 + 414 2 36.498000 -1.384000 7.906000 30 H A 2 "HIS " " CD2" 6 0 0 1 19.39 414 30 + 415 2 34.450000 -1.568000 7.403000 30 H A 2 "HIS " " CE1" 6 0 0 1 18.5 415 30 + 416 25 35.302000 -1.572000 8.389000 30 H A 2 "HIS " " NE2" 7 0 0 1 20.73 416 30 + 417 43 35.981000 1.746000 5.138000 30 H A 2 "HIS " " H " 1 0 0 1 12.79 417 30 + 418 41 37.844000 1.071000 6.196000 30 H A 2 "HIS " " HA " 1 0 0 1 15 418 30 + 419 41 38.434000 -1.383000 5.970000 30 H A 2 "HIS " " HB3" 1 0 0 1 16.67 419 30 + 420 41 37.320000 -1.520000 4.679000 30 H A 2 "HIS " " HB2" 1 0 0 1 16.67 420 30 + 421 43 34.750000 -1.308000 5.231000 30 H A 2 "HIS " " HD1" 1 0 0 1 20.31 421 30 + 422 41 37.406000 -1.325000 8.345000 30 H A 2 "HIS " " HD2" 1 0 0 1 19.39 422 30 + 423 41 33.447000 -1.686000 7.424000 30 H A 2 "HIS " " HE1" 1 0 0 1 18.5 423 30 + 424 25 39.215000 1.822000 3.772000 31 N A 2 "ASN " " N " 7 0 0 1 17.62 424 31 + 425 3 40.395000 2.147000 2.962000 31 N A 2 "ASN " " CA " 6 0 0 1 17.82 425 31 + 426 2 40.501000 1.458000 1.616000 31 N A 2 "ASN " " C " 6 0 0 1 14.77 426 31 + 427 15 41.493000 1.670000 0.929000 31 N A 2 "ASN " " O " 8 0 0 1 14.71 427 31 + 428 3 41.727000 1.856000 3.683000 31 N A 2 "ASN " " CB " 6 0 0 1 24.78 428 31 + 429 2 42.229000 2.999000 4.528000 31 N A 2 "ASN " " CG " 6 0 0 1 31.57 429 31 + 430 15 41.567000 3.428000 5.462000 31 N A 2 "ASN " " OD1" 8 0 0 1 36.35 430 31 + 431 25 43.406000 3.569000 4.333000 31 N A 2 "ASN " " ND2" 7 0 0 1 38.99 431 31 + 432 43 38.515000 2.550000 3.793000 31 N A 2 "ASN " " H " 1 0 0 1 17.62 432 31 + 433 41 40.364000 3.219000 2.770000 31 N A 2 "ASN " " HA " 1 0 0 1 17.82 433 31 + 434 41 42.486000 1.590000 2.947000 31 N A 2 "ASN " " HB3" 1 0 0 1 24.78 434 31 + 435 41 41.615000 0.968000 4.306000 31 N A 2 "ASN " " HB2" 1 0 0 1 24.78 435 31 + 436 43 43.701000 4.333000 4.924000 31 N A 2 "ASN " "HD22" 1 0 0 1 38.99 436 31 + 437 43 44.010000 3.241000 3.593000 31 N A 2 "ASN " "HD21" 1 0 0 1 38.99 437 31 + 438 25 39.537000 0.643000 1.163000 32 Y A 2 "TYR " " N " 7 0 0 1 13.03 438 32 + 439 3 39.579000 -0.062000 -0.121000 32 Y A 2 "TYR " " CA " 6 0 0 1 12.51 439 32 + 440 2 39.026000 0.896000 -1.164000 32 Y A 2 "TYR " " C " 6 0 0 1 12.06 440 32 + 441 15 37.881000 0.792000 -1.602000 32 Y A 2 "TYR " " O " 8 0 0 1 10.17 441 32 + 442 3 38.711000 -1.359000 -0.103000 32 Y A 2 "TYR " " CB " 6 0 0 1 9.99 442 32 + 443 2 39.465000 -2.452000 0.614000 32 Y A 2 "TYR " " CG " 6 0 0 1 13.53 443 32 + 444 2 40.376000 -3.237000 -0.075000 32 Y A 2 "TYR " " CD1" 6 0 0 1 12.86 444 32 + 445 2 39.264000 -2.644000 1.969000 32 Y A 2 "TYR " " CD2" 6 0 0 1 13.11 445 32 + 446 2 41.086000 -4.213000 0.608000 32 Y A 2 "TYR " " CE1" 6 0 0 1 15.28 446 32 + 447 2 39.972000 -3.617000 2.663000 32 Y A 2 "TYR " " CE2" 6 0 0 1 12.5 447 32 + 448 2 40.878000 -4.405000 1.972000 32 Y A 2 "TYR " " CZ " 6 0 0 1 14.92 448 32 + 449 16 41.538000 -5.432000 2.642000 32 Y A 2 "TYR " " OH " 8 0 0 1 15.67 449 32 + 450 43 38.710000 0.481000 1.720000 32 Y A 2 "TYR " " H " 1 0 0 1 13.03 450 32 + 451 41 40.610000 -0.315000 -0.366000 32 Y A 2 "TYR " " HA " 1 0 0 1 12.51 451 32 + 452 41 38.504000 -1.672000 -1.126000 32 Y A 2 "TYR " " HB3" 1 0 0 1 9.99 452 32 + 453 41 37.774000 -1.162000 0.418000 32 Y A 2 "TYR " " HB2" 1 0 0 1 9.99 453 32 + 454 41 40.527000 -3.086000 -1.134000 32 Y A 2 "TYR " " HD1" 1 0 0 1 12.86 454 32 + 455 41 38.549000 -2.033000 2.501000 32 Y A 2 "TYR " " HD2" 1 0 0 1 13.11 455 32 + 456 41 41.803000 -4.827000 0.082000 32 Y A 2 "TYR " " HE1" 1 0 0 1 15.28 456 32 + 457 41 39.812000 -3.749000 3.723000 32 Y A 2 "TYR " " HE2" 1 0 0 1 12.5 457 32 + 458 42 42.089000 -5.916000 2.023000 32 Y A 2 "TYR " " HH " 1 0 0 1 15.67 458 32 + 459 25 39.835000 1.862000 -1.550000 33 L A 2 "LEU " " N " 7 0 2 1 11.48 459 33 + 460 3 39.384000 2.847000 -2.502000 33 L A 2 "LEU " " CA " 6 0 2 1 14.29 460 33 + 461 2 40.542000 3.086000 -3.476000 33 L A 2 "LEU " " C " 6 0 2 1 11.41 461 33 + 462 15 41.712000 3.166000 -3.082000 33 L A 2 "LEU " " O " 8 0 2 1 13.48 462 33 + 463 3 38.986000 4.167000 -1.771000 33 L A 2 "LEU " " CB " 6 0 2 1 14.2 463 33 + 464 3 38.504000 5.268000 -2.736000 33 L A 2 "LEU " " CG " 6 0 2 1 14.35 464 33 + 465 3 37.047000 5.522000 -2.562000 33 L A 2 "LEU " " CD1" 6 0 2 1 16.21 465 33 + 466 3 39.307000 6.527000 -2.503000 33 L A 2 "LEU " " CD2" 6 0 2 1 15.4 466 33 + 467 43 40.773000 1.914000 -1.179000 33 L A 2 "LEU " " H " 1 0 2 1 11.48 467 33 + 468 41 38.524000 2.459000 -3.047000 33 L A 2 "LEU " " HA " 1 0 2 1 14.29 468 33 + 469 41 39.838000 4.535000 -1.198000 33 L A 2 "LEU " " HB3" 1 0 2 1 14.2 469 33 + 470 41 38.203000 3.956000 -1.043000 33 L A 2 "LEU " " HB2" 1 0 2 1 14.2 470 33 + 471 41 38.677000 4.932000 -3.758000 33 L A 2 "LEU " " HG " 1 0 2 1 14.35 471 33 + 472 41 36.729000 6.303000 -3.253000 33 L A 2 "LEU " "HD11" 1 0 2 1 16.21 472 33 + 473 41 36.491000 4.607000 -2.767000 33 L A 2 "LEU " "HD12" 1 0 2 1 16.21 473 33 + 474 41 36.853000 5.843000 -1.538000 33 L A 2 "LEU " "HD13" 1 0 2 1 16.21 474 33 + 475 41 38.967000 7.307000 -3.185000 33 L A 2 "LEU " "HD21" 1 0 2 1 15.4 475 33 + 476 41 39.171000 6.860000 -1.474000 33 L A 2 "LEU " "HD22" 1 0 2 1 15.4 476 33 + 477 41 40.363000 6.323000 -2.682000 33 L A 2 "LEU " "HD23" 1 0 2 1 15.4 477 33 + 478 25 40.201000 3.212000 -4.744000 34 A A 2 "ALA " " N " 7 0 2 1 14.93 478 34 + 479 3 41.168000 3.434000 -5.807000 34 A A 2 "ALA " " CA " 6 0 2 1 15.63 479 34 + 480 2 40.785000 4.643000 -6.673000 34 A A 2 "ALA " " C " 6 0 2 1 15.07 480 34 + 481 15 39.610000 5.019000 -6.773000 34 A A 2 "ALA " " O " 8 0 2 1 14.7 481 34 + 482 3 41.252000 2.170000 -6.690000 34 A A 2 "ALA " " CB " 6 0 2 1 14.01 482 34 + 483 43 39.229000 3.155000 -5.014000 34 A A 2 "ALA " " H " 1 0 2 1 14.93 483 34 + 484 41 42.145000 3.617000 -5.361000 34 A A 2 "ALA " " HA " 1 0 2 1 15.63 484 34 + 485 41 41.976000 2.332000 -7.489000 34 A A 2 "ALA " " HB1" 1 0 2 1 14.01 485 34 + 486 41 41.566000 1.322000 -6.082000 34 A A 2 "ALA " " HB2" 1 0 2 1 14.01 486 34 + 487 41 40.274000 1.963000 -7.124000 34 A A 2 "ALA " " HB3" 1 0 2 1 14.01 487 34 + 488 25 41.767000 5.294000 -7.288000 35 W A 2 "TRP " " N " 7 0 2 1 13.2 488 35 + 489 3 41.554000 6.430000 -8.161000 35 W A 2 "TRP " " CA " 6 0 2 1 14.47 489 35 + 490 2 42.120000 6.110000 -9.534000 35 W A 2 "TRP " " C " 6 0 2 1 12.69 490 35 + 491 15 43.174000 5.479000 -9.660000 35 W A 2 "TRP " " O " 8 0 2 1 12.57 491 35 + 492 3 42.250000 7.684000 -7.613000 35 W A 2 "TRP " " CB " 6 0 2 1 12.42 492 35 + 493 2 41.632000 8.266000 -6.337000 35 W A 2 "TRP " " CG " 6 0 2 1 11.61 493 35 + 494 2 42.118000 7.933000 -5.097000 35 W A 2 "TRP " " CD1" 6 0 2 1 11.1 494 35 + 495 2 40.624000 9.192000 -6.271000 35 W A 2 "TRP " " CD2" 6 0 2 1 11.48 495 35 + 496 25 41.426000 8.648000 -4.235000 35 W A 2 "TRP " " NE1" 7 0 2 1 13.94 496 35 + 497 2 40.516000 9.408000 -4.887000 35 W A 2 "TRP " " CE2" 6 0 2 1 14.81 497 35 + 498 2 39.801000 9.854000 -7.162000 35 W A 2 "TRP " " CE3" 6 0 2 1 9.88 498 35 + 499 2 39.598000 10.321000 -4.377000 35 W A 2 "TRP " " CZ2" 6 0 2 1 11.68 499 35 + 500 2 38.881000 10.760000 -6.640000 35 W A 2 "TRP " " CZ3" 6 0 2 1 13.73 500 35 + 501 2 38.774000 10.990000 -5.265000 35 W A 2 "TRP " " CH2" 6 0 2 1 9.44 501 35 + 502 43 42.725000 5.002000 -7.158000 35 W A 2 "TRP " " H " 1 0 2 1 13.2 502 35 + 503 41 40.484000 6.621000 -8.248000 35 W A 2 "TRP " " HA " 1 0 2 1 14.47 503 35 + 504 41 42.270000 8.452000 -8.386000 35 W A 2 "TRP " " HB3" 1 0 2 1 12.42 504 35 + 505 41 43.303000 7.464000 -7.436000 35 W A 2 "TRP " " HB2" 1 0 2 1 12.42 505 35 + 506 41 42.914000 7.209000 -5.006000 35 W A 2 "TRP " " HD1" 1 0 2 1 11.1 506 35 + 507 43 41.619000 8.573000 -3.246000 35 W A 2 "TRP " " HE1" 1 0 2 1 13.94 507 35 + 508 41 39.885000 9.660000 -8.221000 35 W A 2 "TRP " " HE3" 1 0 2 1 9.88 508 35 + 509 41 39.542000 10.493000 -3.312000 35 W A 2 "TRP " " HZ2" 1 0 2 1 11.68 509 35 + 510 41 38.226000 11.307000 -7.302000 35 W A 2 "TRP " " HZ3" 1 0 2 1 13.73 510 35 + 511 41 38.043000 11.695000 -4.897000 35 W A 2 "TRP " " HH2" 1 0 2 1 9.44 511 35 + 512 25 41.421000 6.520000 -10.561000 36 Y A 2 "TYR " " N " 7 0 2 1 12.32 512 36 + 513 3 41.810000 6.323000 -11.956000 36 Y A 2 "TYR " " CA " 6 0 2 1 14.74 513 36 + 514 2 41.815000 7.671000 -12.683000 36 Y A 2 "TYR " " C " 6 0 2 1 14.27 514 36 + 515 15 41.010000 8.561000 -12.358000 36 Y A 2 "TYR " " O " 8 0 2 1 14.76 515 36 + 516 3 40.818000 5.378000 -12.732000 36 Y A 2 "TYR " " CB " 6 0 2 1 12.87 516 36 + 517 2 40.637000 4.020000 -12.092000 36 Y A 2 "TYR " " CG " 6 0 2 1 15.3 517 36 + 518 2 41.478000 2.968000 -12.407000 36 Y A 2 "TYR " " CD1" 6 0 2 1 14.71 518 36 + 519 2 39.628000 3.862000 -11.146000 36 Y A 2 "TYR " " CD2" 6 0 2 1 16.62 519 36 + 520 2 41.325000 1.761000 -11.749000 36 Y A 2 "TYR " " CE1" 6 0 2 1 15.69 520 36 + 521 2 39.472000 2.655000 -10.482000 36 Y A 2 "TYR " " CE2" 6 0 2 1 15.63 521 36 + 522 2 40.325000 1.617000 -10.799000 36 Y A 2 "TYR " " CZ " 6 0 2 1 16.15 522 36 + 523 16 40.213000 0.426000 -10.129000 36 Y A 2 "TYR " " OH " 8 0 2 1 14.33 523 36 + 524 43 40.549000 7.009000 -10.416000 36 Y A 2 "TYR " " H " 1 0 2 1 12.32 524 36 + 525 41 42.812000 5.895000 -11.990000 36 Y A 2 "TYR " " HA " 1 0 2 1 14.74 525 36 + 526 41 41.167000 5.251000 -13.757000 36 Y A 2 "TYR " " HB3" 1 0 2 1 12.87 526 36 + 527 41 39.848000 5.867000 -12.822000 36 Y A 2 "TYR " " HB2" 1 0 2 1 12.87 527 36 + 528 41 42.243000 3.095000 -13.159000 36 Y A 2 "TYR " " HD1" 1 0 2 1 14.71 528 36 + 529 41 38.961000 4.682000 -10.926000 36 Y A 2 "TYR " " HD2" 1 0 2 1 16.62 529 36 + 530 41 41.983000 0.935000 -11.976000 36 Y A 2 "TYR " " HE1" 1 0 2 1 15.69 530 36 + 531 41 38.698000 2.544000 -9.737000 36 Y A 2 "TYR " " HE2" 1 0 2 1 15.63 531 36 + 532 42 39.295000 0.278000 -9.890000 36 Y A 2 "TYR " " HH " 1 0 2 1 14.33 532 36 + 533 25 42.701000 7.787000 -13.675000 37 Q A 2 "GLN " " N " 7 0 2 1 14.45 533 37 + 534 3 42.723000 8.919000 -14.582000 37 Q A 2 "GLN " " CA " 6 0 2 1 15.04 534 37 + 535 2 42.252000 8.422000 -15.943000 37 Q A 2 "GLN " " C " 6 0 2 1 14.89 535 37 + 536 15 42.637000 7.325000 -16.368000 37 Q A 2 "GLN " " O " 8 0 2 1 16.25 536 37 + 537 3 44.134000 9.471000 -14.712000 37 Q A 2 "GLN " " CB " 6 0 2 1 15.49 537 37 + 538 3 44.341000 10.662000 -15.642000 37 Q A 2 "GLN " " CG " 6 0 2 1 17.74 538 37 + 539 2 45.847000 10.881000 -15.762000 37 Q A 2 "GLN " " CD " 6 0 2 1 21.79 539 37 + 540 15 46.607000 9.944000 -16.309000 37 Q A 2 "GLN " " OE1" 8 0 2 1 26.08 540 37 + 541 25 46.418000 11.857000 -15.278000 37 Q A 2 "GLN " " NE2" 7 0 2 1 22.44 541 37 + 542 43 43.395000 7.068000 -13.819000 37 Q A 2 "GLN " " H " 1 0 2 1 14.45 542 37 + 543 41 42.052000 9.698000 -14.219000 37 Q A 2 "GLN " " HA " 1 0 2 1 15.04 543 37 + 544 41 44.807000 8.666000 -15.006000 37 Q A 2 "GLN " " HB3" 1 0 2 1 15.49 544 37 + 545 41 44.513000 9.721000 -13.721000 37 Q A 2 "GLN " " HB2" 1 0 2 1 15.49 545 37 + 546 41 43.879000 11.548000 -15.205000 37 Q A 2 "GLN " " HG3" 1 0 2 1 17.74 546 37 + 547 41 43.929000 10.431000 -16.624000 37 Q A 2 "GLN " " HG2" 1 0 2 1 17.74 547 37 + 548 43 47.417000 11.961000 -15.382000 37 Q A 2 "GLN " "HE22" 1 0 2 1 22.44 548 37 + 549 43 45.888000 12.555000 -14.776000 37 Q A 2 "GLN " "HE21" 1 0 2 1 22.44 549 37 + 550 25 41.428000 9.184000 -16.654000 38 Q A 2 "GLN " " N " 7 0 2 1 14.65 550 38 + 551 3 41.033000 8.822000 -17.996000 38 Q A 2 "GLN " " CA " 6 0 2 1 16.47 551 38 + 552 2 41.270000 10.038000 -18.876000 38 Q A 2 "GLN " " C " 6 0 2 1 18.72 552 38 + 553 15 40.699000 11.112000 -18.645000 38 Q A 2 "GLN " " O " 8 0 2 1 16.72 553 38 + 554 3 39.577000 8.441000 -18.054000 38 Q A 2 "GLN " " CB " 6 0 2 1 15.88 554 38 + 555 3 39.219000 7.945000 -19.456000 38 Q A 2 "GLN " " CG " 6 0 2 1 16.45 555 38 + 556 2 37.801000 7.411000 -19.533000 38 Q A 2 "GLN " " CD " 6 0 2 1 21.22 556 38 + 557 15 36.888000 7.927000 -18.870000 38 Q A 2 "GLN " " OE1" 8 0 2 1 23.12 557 38 + 558 25 37.579000 6.368000 -20.314000 38 Q A 2 "GLN " " NE2" 7 0 2 1 18.15 558 38 + 559 43 41.063000 10.038000 -16.258000 38 Q A 2 "GLN " " H " 1 0 2 1 14.65 559 38 + 560 41 41.644000 7.990000 -18.347000 38 Q A 2 "GLN " " HA " 1 0 2 1 16.47 560 38 + 561 41 38.965000 9.309000 -17.808000 38 Q A 2 "GLN " " HB3" 1 0 2 1 15.88 561 38 + 562 41 39.379000 7.652000 -17.328000 38 Q A 2 "GLN " " HB2" 1 0 2 1 15.88 562 38 + 563 41 39.918000 7.163000 -19.753000 38 Q A 2 "GLN " " HG3" 1 0 2 1 16.45 563 38 + 564 41 39.339000 8.760000 -20.170000 38 Q A 2 "GLN " " HG2" 1 0 2 1 16.45 564 38 + 565 43 36.648000 5.984000 -20.391000 38 Q A 2 "GLN " "HE22" 1 0 2 1 18.15 565 38 + 566 43 38.340000 5.955000 -20.833000 38 Q A 2 "GLN " "HE21" 1 0 2 1 18.15 566 38 + 567 25 42.199000 9.897000 -19.810000 39 K A 2 "LYS " " N " 7 0 0 1 23.27 567 39 + 568 3 42.503000 10.916000 -20.821000 39 K A 2 "LYS " " CA " 6 0 0 1 28.56 568 39 + 569 2 41.472000 10.831000 -21.918000 39 K A 2 "LYS " " C " 6 0 0 1 30.02 569 39 + 570 15 40.882000 9.756000 -22.129000 39 K A 2 "LYS " " O " 8 0 0 1 28.19 570 39 + 571 3 43.840000 10.690000 -21.509000 39 K A 2 "LYS " " CB " 6 0 0 1 31.26 571 39 + 572 3 45.078000 10.698000 -20.659000 39 K A 2 "LYS " " CG " 6 0 0 1 34.02 572 39 + 573 3 45.328000 12.135000 -20.276000 39 K A 2 "LYS " " CD " 6 0 0 1 38.36 573 39 + 574 3 46.537000 12.186000 -19.392000 39 K A 2 "LYS " " CE " 6 0 0 1 41.63 574 39 + 575 32 47.777000 12.058000 -20.130000 39 K A 2 "LYS " " NZ " 7 1 0 1 43.61 575 39 + 576 43 42.746000 9.049000 -19.854000 39 K A 2 "LYS " " H " 1 0 0 1 23.27 576 39 + 577 41 42.482000 11.907000 -20.367000 39 K A 2 "LYS " " HA " 1 0 0 1 28.56 577 39 + 578 41 43.955000 11.416000 -22.314000 39 K A 2 "LYS " " HB3" 1 0 0 1 31.26 578 39 + 579 41 43.799000 9.757000 -22.072000 39 K A 2 "LYS " " HB2" 1 0 0 1 31.26 579 39 + 580 41 45.921000 10.327000 -21.242000 39 K A 2 "LYS " " HG3" 1 0 0 1 34.02 580 39 + 581 41 44.904000 10.108000 -19.759000 39 K A 2 "LYS " " HG2" 1 0 0 1 34.02 581 39 + 582 41 44.465000 12.521000 -19.734000 39 K A 2 "LYS " " HD3" 1 0 0 1 38.36 582 39 + 583 41 45.511000 12.724000 -21.175000 39 K A 2 "LYS " " HD2" 1 0 0 1 38.36 583 39 + 584 41 46.475000 11.392000 -18.647000 39 K A 2 "LYS " " HE3" 1 0 0 1 41.63 584 39 + 585 41 46.541000 13.124000 -18.837000 39 K A 2 "LYS " " HE2" 1 0 0 1 41.63 585 39 + 586 44 48.530000 12.472000 -19.599000 39 K A 2 "LYS " " HZ1" 1 0 0 1 43.61 586 39 + 587 44 47.976000 11.081000 -20.289000 39 K A 2 "LYS " " HZ2" 1 0 0 1 43.61 587 39 + 588 44 47.691000 12.532000 -21.018000 39 K A 2 "LYS " " HZ3" 1 0 0 1 43.61 588 39 + 589 25 41.254000 11.949000 -22.612000 40 Q A 2 "GLN " " N " 7 0 0 1 34.74 589 40 + 590 3 40.332000 11.995000 -23.757000 40 Q A 2 "GLN " " CA " 6 0 0 1 42.86 590 40 + 591 2 40.583000 10.827000 -24.715000 40 Q A 2 "GLN " " C " 6 0 0 1 41.15 591 40 + 592 15 41.697000 10.625000 -25.218000 40 Q A 2 "GLN " " O " 8 0 0 1 41.37 592 40 + 593 3 40.486000 13.272000 -24.592000 40 Q A 2 "GLN " " CB " 6 0 0 1 49.17 593 40 + 594 3 39.988000 14.591000 -23.996000 40 Q A 2 "GLN " " CG " 6 0 0 1 58.66 594 40 + 595 2 40.699000 15.818000 -24.574000 40 Q A 2 "GLN " " CD " 6 0 0 1 62.44 595 40 + 596 15 40.508000 16.246000 -25.720000 40 Q A 2 "GLN " " OE1" 8 0 0 1 63.13 596 40 + 597 25 41.609000 16.409000 -23.814000 40 Q A 2 "GLN " " NE2" 7 0 0 1 64.32 597 40 + 598 43 41.730000 12.803000 -22.357000 40 Q A 2 "GLN " " H " 1 0 0 1 34.74 598 40 + 599 41 39.308000 11.936000 -23.388000 40 Q A 2 "GLN " " HA " 1 0 0 1 42.86 599 40 + 600 41 40.018000 13.121000 -25.565000 40 Q A 2 "GLN " " HB3" 1 0 0 1 49.17 600 40 + 601 41 41.530000 13.384000 -24.883000 40 Q A 2 "GLN " " HB2" 1 0 0 1 49.17 601 40 + 602 41 40.120000 14.572000 -22.914000 40 Q A 2 "GLN " " HG3" 1 0 0 1 58.66 602 40 + 603 41 38.915000 14.682000 -24.164000 40 Q A 2 "GLN " " HG2" 1 0 0 1 58.66 603 40 + 604 43 42.102000 17.221000 -24.156000 40 Q A 2 "GLN " "HE22" 1 0 0 1 64.32 604 40 + 605 43 41.810000 16.047000 -22.893000 40 Q A 2 "GLN " "HE21" 1 0 0 1 64.32 605 40 + 606 25 39.529000 10.013000 -24.833000 41 G A 2 "GLY " " N " 7 0 0 1 40.07 606 41 + 607 3 39.497000 8.856000 -25.712000 41 G A 2 "GLY " " CA " 6 0 0 1 37.47 607 41 + 608 2 40.409000 7.699000 -25.299000 41 G A 2 "GLY " " C " 6 0 0 1 37.2 608 41 + 609 15 40.790000 6.912000 -26.171000 41 G A 2 "GLY " " O " 8 0 0 1 38.47 609 41 + 610 43 38.693000 10.187000 -24.293000 41 G A 2 "GLY " " H " 1 0 0 1 40.07 610 41 + 611 41 39.746000 9.167000 -26.726000 41 G A 2 "GLY " " HA3" 1 0 0 1 37.47 611 41 + 612 41 38.472000 8.495000 -25.795000 41 G A 2 "GLY " " HA2" 1 0 0 1 37.47 612 41 + 613 25 40.797000 7.525000 -24.035000 42 K A 2 "LYS " " N " 7 0 0 1 33.21 613 42 + 614 3 41.679000 6.434000 -23.663000 42 K A 2 "LYS " " CA " 6 0 0 1 30.07 614 42 + 615 2 40.976000 5.643000 -22.590000 42 K A 2 "LYS " " C " 6 0 0 1 25.13 615 42 + 616 15 39.945000 6.077000 -22.060000 42 K A 2 "LYS " " O " 8 0 0 1 21.88 616 42 + 617 3 43.006000 6.944000 -23.089000 42 K A 2 "LYS " " CB " 6 0 0 1 32.92 617 42 + 618 3 43.806000 7.902000 -23.963000 42 K A 2 "LYS " " CG " 6 0 0 1 37.78 618 42 + 619 3 44.140000 7.250000 -25.286000 42 K A 2 "LYS " " CD " 6 0 0 1 42.17 619 42 + 620 3 44.930000 8.213000 -26.144000 42 K A 2 "LYS " " CE " 6 0 0 1 45.98 620 42 + 621 32 45.584000 7.458000 -27.200000 42 K A 2 "LYS " " NZ " 7 1 0 1 48.93 621 42 + 622 43 40.477000 8.159000 -23.317000 42 K A 2 "LYS " " H " 1 0 0 1 33.21 622 42 + 623 41 41.869000 5.799000 -24.528000 42 K A 2 "LYS " " HA " 1 0 0 1 30.07 623 42 + 624 41 43.633000 6.093000 -22.823000 42 K A 2 "LYS " " HB3" 1 0 0 1 32.92 624 42 + 625 41 42.823000 7.410000 -22.121000 42 K A 2 "LYS " " HB2" 1 0 0 1 32.92 625 42 + 626 41 44.728000 8.177000 -23.451000 42 K A 2 "LYS " " HG3" 1 0 0 1 37.78 626 42 + 627 41 43.222000 8.805000 -24.141000 42 K A 2 "LYS " " HG2" 1 0 0 1 37.78 627 42 + 628 41 43.218000 6.978000 -25.800000 42 K A 2 "LYS " " HD3" 1 0 0 1 42.17 628 42 + 629 41 44.732000 6.352000 -25.109000 42 K A 2 "LYS " " HD2" 1 0 0 1 42.17 629 42 + 630 41 45.684000 8.710000 -25.533000 42 K A 2 "LYS " " HE3" 1 0 0 1 45.98 630 42 + 631 41 44.253000 8.944000 -26.586000 42 K A 2 "LYS " " HE2" 1 0 0 1 45.98 631 42 + 632 44 44.965000 6.730000 -27.527000 42 K A 2 "LYS " " HZ1" 1 0 0 1 48.93 632 42 + 633 44 45.810000 8.076000 -27.966000 42 K A 2 "LYS " " HZ2" 1 0 0 1 48.93 633 42 + 634 44 46.432000 7.042000 -26.842000 42 K A 2 "LYS " " HZ3" 1 0 0 1 48.93 634 42 + 635 25 41.541000 4.477000 -22.268000 43 S A 2 "SER " " N " 7 0 0 1 23.91 635 43 + 636 3 41.073000 3.632000 -21.164000 43 S A 2 "SER " " CA " 6 0 0 1 21.48 636 43 + 637 2 41.422000 4.311000 -19.840000 43 S A 2 "SER " " C " 6 0 0 1 19.2 637 43 + 638 15 42.410000 5.061000 -19.757000 43 S A 2 "SER " " O " 8 0 0 1 16.98 638 43 + 639 3 41.755000 2.263000 -21.179000 43 S A 2 "SER " " CB " 6 0 0 1 20 639 43 + 640 16 41.567000 1.654000 -22.435000 43 S A 2 "SER " " OG " 8 0 0 1 24.38 640 43 + 641 43 42.332000 4.137000 -22.795000 43 S A 2 "SER " " H " 1 0 0 1 23.91 641 43 + 642 41 39.993000 3.503000 -21.235000 43 S A 2 "SER " " HA " 1 0 0 1 21.48 642 43 + 643 41 41.322000 1.633000 -20.402000 43 S A 2 "SER " " HB3" 1 0 0 1 20 643 43 + 644 41 42.822000 2.387000 -20.991000 43 S A 2 "SER " " HB2" 1 0 0 1 20 644 43 + 645 42 41.276000 0.748000 -22.311000 43 S A 2 "SER " " HG " 1 0 0 1 24.38 645 43 + 646 25 40.660000 4.066000 -18.763000 44 P A 2 "PRO " " N " 7 0 0 1 16.63 646 44 + 647 3 41.038000 4.472000 -17.435000 44 P A 2 "PRO " " CA " 6 0 0 1 15.48 647 44 + 648 2 42.398000 3.854000 -17.102000 44 P A 2 "PRO " " C " 6 0 0 1 16.49 648 44 + 649 15 42.766000 2.787000 -17.618000 44 P A 2 "PRO " " O " 8 0 0 1 16.52 649 44 + 650 3 39.893000 3.984000 -16.552000 44 P A 2 "PRO " " CB " 6 0 0 1 15.25 650 44 + 651 3 38.722000 3.988000 -17.492000 44 P A 2 "PRO " " CG " 6 0 0 1 18.29 651 44 + 652 3 39.356000 3.412000 -18.765000 44 P A 2 "PRO " " CD " 6 0 0 1 15.3 652 44 + 653 41 41.104000 5.559000 -17.386000 44 P A 2 "PRO " " HA " 1 0 0 1 15.48 653 44 + 654 41 39.718000 4.709000 -15.757000 44 P A 2 "PRO " " HB3" 1 0 0 1 15.25 654 44 + 655 41 40.095000 2.961000 -16.234000 44 P A 2 "PRO " " HB2" 1 0 0 1 15.25 655 44 + 656 41 38.417000 5.018000 -17.679000 44 P A 2 "PRO " " HG3" 1 0 0 1 18.29 656 44 + 657 41 37.966000 3.295000 -17.124000 44 P A 2 "PRO " " HG2" 1 0 0 1 18.29 657 44 + 658 41 39.494000 2.338000 -18.641000 44 P A 2 "PRO " " HD2" 1 0 0 1 15.3 658 44 + 659 41 38.788000 3.749000 -19.632000 44 P A 2 "PRO " " HD3" 1 0 0 1 15.3 659 44 + 660 25 43.172000 4.547000 -16.282000 45 Q A 2 "GLN " " N " 7 0 0 1 14.56 660 45 + 661 3 44.462000 4.071000 -15.865000 45 Q A 2 "GLN " " CA " 6 0 0 1 19.84 661 45 + 662 2 44.526000 4.195000 -14.343000 45 Q A 2 "GLN " " C " 6 0 0 1 17.02 662 45 + 663 15 44.213000 5.262000 -13.779000 45 Q A 2 "GLN " " O " 8 0 0 1 15.74 663 45 + 664 3 45.510000 4.941000 -16.519000 45 Q A 2 "GLN " " CB " 6 0 0 1 24.97 664 45 + 665 3 46.903000 4.486000 -16.236000 45 Q A 2 "GLN " " CG " 6 0 0 1 36.97 665 45 + 666 2 47.870000 5.658000 -16.274000 45 Q A 2 "GLN " " CD " 6 0 0 1 44.8 666 45 + 667 15 48.189000 6.193000 -17.345000 45 Q A 2 "GLN " " OE1" 8 0 0 1 47.37 667 45 + 668 25 48.338000 6.103000 -15.102000 45 Q A 2 "GLN " " NE2" 7 0 0 1 47.18 668 45 + 669 43 42.861000 5.441000 -15.929000 45 Q A 2 "GLN " " H " 1 0 0 1 14.56 669 45 + 670 41 44.595000 3.031000 -16.164000 45 Q A 2 "GLN " " HA " 1 0 0 1 19.84 670 45 + 671 41 45.389000 5.970000 -16.180000 45 Q A 2 "GLN " " HB3" 1 0 0 1 24.97 671 45 + 672 41 45.346000 4.957000 -17.597000 45 Q A 2 "GLN " " HB2" 1 0 0 1 24.97 672 45 + 673 41 47.201000 3.746000 -16.978000 45 Q A 2 "GLN " " HG3" 1 0 0 1 36.97 673 45 + 674 41 46.939000 4.017000 -15.252000 45 Q A 2 "GLN " " HG2" 1 0 0 1 36.97 674 45 + 675 43 48.983000 6.880000 -15.078000 45 Q A 2 "GLN " "HE22" 1 0 0 1 47.18 675 45 + 676 43 48.046000 5.662000 -14.241000 45 Q A 2 "GLN " "HE21" 1 0 0 1 47.18 676 45 + 677 25 44.922000 3.120000 -13.667000 46 L A 2 "LEU " " N " 7 0 2 1 13.41 677 46 + 678 3 45.080000 3.146000 -12.237000 46 L A 2 "LEU " " CA " 6 0 2 1 14.36 678 46 + 679 2 46.141000 4.136000 -11.774000 46 L A 2 "LEU " " C " 6 0 2 1 15.94 679 46 + 680 15 47.288000 4.147000 -12.246000 46 L A 2 "LEU " " O " 8 0 2 1 13.52 680 46 + 681 3 45.450000 1.738000 -11.722000 46 L A 2 "LEU " " CB " 6 0 2 1 16.88 681 46 + 682 3 45.633000 1.562000 -10.211000 46 L A 2 "LEU " " CG " 6 0 2 1 16.84 682 46 + 683 3 44.303000 1.758000 -9.495000 46 L A 2 "LEU " " CD1" 6 0 2 1 13.36 683 46 + 684 3 46.184000 0.177000 -9.941000 46 L A 2 "LEU " " CD2" 6 0 2 1 17.28 684 46 + 685 43 45.119000 2.259000 -14.157000 46 L A 2 "LEU " " H " 1 0 2 1 13.41 685 46 + 686 41 44.127000 3.433000 -11.793000 46 L A 2 "LEU " " HA " 1 0 2 1 14.36 686 46 + 687 41 46.349000 1.395000 -12.234000 46 L A 2 "LEU " " HB3" 1 0 2 1 16.88 687 46 + 688 41 44.711000 1.021000 -12.079000 46 L A 2 "LEU " " HB2" 1 0 2 1 16.88 688 46 + 689 41 46.344000 2.305000 -9.850000 46 L A 2 "LEU " " HG " 1 0 2 1 16.84 689 46 + 690 41 44.445000 1.631000 -8.422000 46 L A 2 "LEU " "HD11" 1 0 2 1 13.36 690 46 + 691 41 43.927000 2.761000 -9.695000 46 L A 2 "LEU " "HD12" 1 0 2 1 13.36 691 46 + 692 41 43.584000 1.023000 -9.856000 46 L A 2 "LEU " "HD13" 1 0 2 1 13.36 692 46 + 693 41 46.318000 0.042000 -8.868000 46 L A 2 "LEU " "HD21" 1 0 2 1 17.28 693 46 + 694 41 45.487000 -0.572000 -10.317000 46 L A 2 "LEU " "HD22" 1 0 2 1 17.28 694 46 + 695 41 47.144000 0.063000 -10.444000 46 L A 2 "LEU " "HD23" 1 0 2 1 17.28 695 46 + 696 25 45.739000 5.015000 -10.858000 47 L A 2 "LEU " " N " 7 0 2 1 13.43 696 47 + 697 3 46.668000 5.905000 -10.194000 47 L A 2 "LEU " " CA " 6 0 2 1 14.98 697 47 + 698 2 47.054000 5.522000 -8.750000 47 L A 2 "LEU " " C " 6 0 2 1 15.38 698 47 + 699 15 48.250000 5.454000 -8.412000 47 L A 2 "LEU " " O " 8 0 2 1 16.89 699 47 + 700 3 46.096000 7.312000 -10.154000 47 L A 2 "LEU " " CB " 6 0 2 1 14.28 700 47 + 701 3 45.757000 8.053000 -11.423000 47 L A 2 "LEU " " CG " 6 0 2 1 19.14 701 47 + 702 3 45.388000 9.467000 -11.011000 47 L A 2 "LEU " " CD1" 6 0 2 1 21.12 702 47 + 703 3 46.920000 8.148000 -12.365000 47 L A 2 "LEU " " CD2" 6 0 2 1 16.52 703 47 + 704 43 44.762000 5.074000 -10.609000 47 L A 2 "LEU " " H " 1 0 2 1 13.43 704 47 + 705 41 47.582000 5.934000 -10.786000 47 L A 2 "LEU " " HA " 1 0 2 1 14.98 705 47 + 706 41 46.746000 7.939000 -9.544000 47 L A 2 "LEU " " HB3" 1 0 2 1 14.28 706 47 + 707 41 45.225000 7.319000 -9.499000 47 L A 2 "LEU " " HB2" 1 0 2 1 14.28 707 47 + 708 41 44.912000 7.576000 -11.920000 47 L A 2 "LEU " " HG " 1 0 2 1 19.14 708 47 + 709 41 45.133000 10.049000 -11.896000 47 L A 2 "LEU " "HD11" 1 0 2 1 21.12 709 47 + 710 41 44.532000 9.438000 -10.337000 47 L A 2 "LEU " "HD12" 1 0 2 1 21.12 710 47 + 711 41 46.234000 9.931000 -10.504000 47 L A 2 "LEU " "HD13" 1 0 2 1 21.12 711 47 + 712 41 46.619000 8.691000 -13.261000 47 L A 2 "LEU " "HD21" 1 0 2 1 16.52 712 47 + 713 41 47.740000 8.677000 -11.879000 47 L A 2 "LEU " "HD22" 1 0 2 1 16.52 713 47 + 714 41 47.247000 7.146000 -12.641000 47 L A 2 "LEU " "HD23" 1 0 2 1 16.52 714 47 + 715 25 46.037000 5.261000 -7.907000 48 V A 2 "VAL " " N " 7 0 2 1 13.04 715 48 + 716 3 46.187000 5.084000 -6.466000 48 V A 2 "VAL " " CA " 6 0 2 1 15.22 716 48 + 717 2 45.303000 3.922000 -6.064000 48 V A 2 "VAL " " C " 6 0 2 1 11.7 717 48 + 718 15 44.176000 3.857000 -6.554000 48 V A 2 "VAL " " O " 8 0 2 1 12.69 718 48 + 719 3 45.711000 6.369000 -5.642000 48 V A 2 "VAL " " CB " 6 0 2 1 15.2 719 48 + 720 3 45.861000 6.129000 -4.151000 48 V A 2 "VAL " " CG1" 6 0 2 1 13.9 720 48 + 721 3 46.532000 7.598000 -6.009000 48 V A 2 "VAL " " CG2" 6 0 2 1 15.53 721 48 + 722 43 45.096000 5.176000 -8.263000 48 V A 2 "VAL " " H " 1 0 2 1 13.04 722 48 + 723 41 47.226000 4.857000 -6.228000 48 V A 2 "VAL " " HA " 1 0 2 1 15.22 723 48 + 724 41 44.662000 6.564000 -5.865000 48 V A 2 "VAL " " HB " 1 0 2 1 15.2 724 48 + 725 41 45.533000 7.014000 -3.605000 48 V A 2 "VAL " "HG11" 1 0 2 1 13.9 725 48 + 726 41 45.252000 5.274000 -3.857000 48 V A 2 "VAL " "HG12" 1 0 2 1 13.9 726 48 + 727 41 46.906000 5.927000 -3.918000 48 V A 2 "VAL " "HG13" 1 0 2 1 13.9 727 48 + 728 41 46.183000 8.454000 -5.432000 48 V A 2 "VAL " "HG21" 1 0 2 1 15.53 728 48 + 729 41 47.583000 7.413000 -5.786000 48 V A 2 "VAL " "HG22" 1 0 2 1 15.53 729 48 + 730 41 46.418000 7.807000 -7.073000 48 V A 2 "VAL " "HG23" 1 0 2 1 15.53 730 48 + 731 25 45.763000 3.030000 -5.205000 49 Y A 2 "TYR " " N " 7 0 2 1 14.5 731 49 + 732 3 44.909000 1.972000 -4.669000 49 Y A 2 "TYR " " CA " 6 0 2 1 13.53 732 49 + 733 2 45.096000 1.958000 -3.146000 49 Y A 2 "TYR " " C " 6 0 2 1 14.26 733 49 + 734 15 46.075000 2.554000 -2.632000 49 Y A 2 "TYR " " O " 8 0 2 1 13.06 734 49 + 735 3 45.284000 0.615000 -5.291000 49 Y A 2 "TYR " " CB " 6 0 2 1 12.84 735 49 + 736 2 46.704000 0.108000 -5.065000 49 Y A 2 "TYR " " CG " 6 0 2 1 16.1 736 49 + 737 2 47.725000 0.416000 -5.959000 49 Y A 2 "TYR " " CD1" 6 0 2 1 16.12 737 49 + 738 2 46.954000 -0.690000 -3.964000 49 Y A 2 "TYR " " CD2" 6 0 2 1 16.09 738 49 + 739 2 48.993000 -0.097000 -5.745000 49 Y A 2 "TYR " " CE1" 6 0 2 1 18.32 739 49 + 740 2 48.215000 -1.188000 -3.746000 49 Y A 2 "TYR " " CE2" 6 0 2 1 19.07 740 49 + 741 2 49.223000 -0.893000 -4.638000 49 Y A 2 "TYR " " CZ " 6 0 2 1 21.31 741 49 + 742 16 50.483000 -1.399000 -4.366000 49 Y A 2 "TYR " " OH " 8 0 2 1 24.31 742 49 + 743 43 46.726000 3.069000 -4.903000 49 Y A 2 "TYR " " H " 1 0 2 1 14.5 743 49 + 744 41 43.868000 2.198000 -4.901000 49 Y A 2 "TYR " " HA " 1 0 2 1 13.53 744 49 + 745 41 45.080000 0.643000 -6.361000 49 Y A 2 "TYR " " HB3" 1 0 2 1 12.84 745 49 + 746 41 44.576000 -0.142000 -4.953000 49 Y A 2 "TYR " " HB2" 1 0 2 1 12.84 746 49 + 747 41 47.525000 1.050000 -6.810000 49 Y A 2 "TYR " " HD1" 1 0 2 1 16.12 747 49 + 748 41 46.157000 -0.923000 -3.274000 49 Y A 2 "TYR " " HD2" 1 0 2 1 16.09 748 49 + 749 41 49.790000 0.126000 -6.439000 49 Y A 2 "TYR " " HE1" 1 0 2 1 18.32 749 49 + 750 41 48.410000 -1.805000 -2.881000 49 Y A 2 "TYR " " HE2" 1 0 2 1 19.07 750 49 + 751 42 51.136000 -0.933000 -4.894000 49 Y A 2 "TYR " " HH " 1 0 2 1 24.31 751 49 + 752 25 44.184000 1.281000 -2.421000 50 Y A 2 "TYR " " N " 7 0 0 1 11.75 752 50 + 753 3 44.110000 1.219000 -0.969000 50 Y A 2 "TYR " " CA " 6 0 0 1 12.12 753 50 + 754 2 44.398000 2.576000 -0.326000 50 Y A 2 "TYR " " C " 6 0 0 1 11.46 754 50 + 755 15 45.288000 2.754000 0.521000 50 Y A 2 "TYR " " O " 8 0 0 1 14.44 755 50 + 756 3 45.089000 0.171000 -0.428000 50 Y A 2 "TYR " " CB " 6 0 0 1 13.9 756 50 + 757 2 44.695000 -0.322000 0.961000 50 Y A 2 "TYR " " CG " 6 0 0 1 13.86 757 50 + 758 2 43.463000 -0.922000 1.148000 50 Y A 2 "TYR " " CD1" 6 0 0 1 16.04 758 50 + 759 2 45.540000 -0.119000 2.030000 50 Y A 2 "TYR " " CD2" 6 0 0 1 13.55 759 50 + 760 2 43.061000 -1.316000 2.413000 50 Y A 2 "TYR " " CE1" 6 0 0 1 15.76 760 50 + 761 2 45.153000 -0.510000 3.299000 50 Y A 2 "TYR " " CE2" 6 0 0 1 18.2 761 50 + 762 2 43.918000 -1.100000 3.477000 50 Y A 2 "TYR " " CZ " 6 0 0 1 18.35 762 50 + 763 16 43.540000 -1.464000 4.751000 50 Y A 2 "TYR " " OH " 8 0 0 1 20.02 763 50 + 764 43 43.462000 0.750000 -2.887000 50 Y A 2 "TYR " " H " 1 0 0 1 11.75 764 50 + 765 41 43.100000 0.918000 -0.692000 50 Y A 2 "TYR " " HA " 1 0 0 1 12.12 765 50 + 766 41 46.092000 0.597000 -0.391000 50 Y A 2 "TYR " " HB3" 1 0 0 1 13.9 766 50 + 767 41 45.131000 -0.675000 -1.114000 50 Y A 2 "TYR " " HB2" 1 0 0 1 13.9 767 50 + 768 41 42.808000 -1.086000 0.305000 50 Y A 2 "TYR " " HD1" 1 0 0 1 16.04 768 50 + 769 41 46.503000 0.345000 1.877000 50 Y A 2 "TYR " " HD2" 1 0 0 1 13.55 769 50 + 770 41 42.096000 -1.781000 2.553000 50 Y A 2 "TYR " " HE1" 1 0 0 1 15.76 770 50 + 771 41 45.815000 -0.353000 4.138000 50 Y A 2 "TYR " " HE2" 1 0 0 1 18.2 771 50 + 772 42 44.319000 -1.697000 5.262000 50 Y A 2 "TYR " " HH " 1 0 0 1 20.02 772 50 + 773 25 43.634000 3.551000 -0.810000 51 T A 2 "THR " " N " 7 0 0 1 11.83 773 51 + 774 3 43.632000 4.957000 -0.398000 51 T A 2 "THR " " CA " 6 0 0 1 14.38 774 51 + 775 2 44.899000 5.791000 -0.672000 51 T A 2 "THR " " C " 6 0 0 1 13.46 775 51 + 776 15 44.758000 6.922000 -1.138000 51 T A 2 "THR " " O " 8 0 0 1 14.48 776 51 + 777 3 43.291000 5.077000 1.150000 51 T A 2 "THR " " CB " 6 0 0 1 15.04 777 51 + 778 16 42.053000 4.401000 1.395000 51 T A 2 "THR " " OG1" 8 0 0 1 15.78 778 51 + 779 3 43.115000 6.520000 1.590000 51 T A 2 "THR " " CG2" 6 0 0 1 9.97 779 51 + 780 43 42.967000 3.353000 -1.542000 51 T A 2 "THR " " H " 1 0 0 1 11.83 780 51 + 781 41 42.817000 5.440000 -0.937000 51 T A 2 "THR " " HA " 1 0 0 1 14.38 781 51 + 782 41 44.083000 4.611000 1.736000 51 T A 2 "THR " " HB " 1 0 0 1 15.04 782 51 + 783 42 42.138000 3.477000 1.148000 51 T A 2 "THR " " HG1" 1 0 0 1 15.78 783 51 + 784 41 42.883000 6.550000 2.655000 51 T A 2 "THR " "HG21" 1 0 0 1 9.97 784 51 + 785 41 44.036000 7.072000 1.403000 51 T A 2 "THR " "HG22" 1 0 0 1 9.97 785 51 + 786 41 42.299000 6.975000 1.028000 51 T A 2 "THR " "HG23" 1 0 0 1 9.97 786 51 + 787 25 46.116000 5.288000 -0.505000 52 T A 2 "THR " " N " 7 0 0 1 13.99 787 52 + 788 3 47.317000 6.079000 -0.485000 52 T A 2 "THR " " CA " 6 0 0 1 14.93 788 52 + 789 2 48.429000 5.539000 -1.377000 52 T A 2 "THR " " C " 6 0 0 1 18.36 789 52 + 790 15 49.440000 6.227000 -1.599000 52 T A 2 "THR " " O " 8 0 0 1 18.54 790 52 + 791 3 47.878000 6.171000 0.995000 52 T A 2 "THR " " CB " 6 0 0 1 18.78 791 52 + 792 16 48.136000 4.817000 1.405000 52 T A 2 "THR " " OG1" 8 0 0 1 22.45 792 52 + 793 3 46.936000 6.811000 2.020000 52 T A 2 "THR " " CG2" 6 0 0 1 14.49 793 52 + 794 43 46.239000 4.293000 -0.382000 52 T A 2 "THR " " H " 1 0 0 1 13.99 794 52 + 795 41 47.069000 7.086000 -0.820000 52 T A 2 "THR " " HA " 1 0 0 1 14.93 795 52 + 796 41 48.818000 6.723000 0.984000 52 T A 2 "THR " " HB " 1 0 0 1 18.78 796 52 + 797 42 48.780000 4.420000 0.814000 52 T A 2 "THR " " HG1" 1 0 0 1 22.45 797 52 + 798 41 47.417000 6.824000 2.998000 52 T A 2 "THR " "HG21" 1 0 0 1 14.49 798 52 + 799 41 46.706000 7.832000 1.715000 52 T A 2 "THR " "HG22" 1 0 0 1 14.49 799 52 + 800 41 46.014000 6.233000 2.077000 52 T A 2 "THR " "HG23" 1 0 0 1 14.49 800 52 + 801 25 48.340000 4.300000 -1.859000 53 T A 2 "THR " " N " 7 0 2 1 17.51 801 53 + 802 3 49.488000 3.702000 -2.517000 53 T A 2 "THR " " CA " 6 0 2 1 21.41 802 53 + 803 2 49.481000 4.003000 -4.003000 53 T A 2 "THR " " C " 6 0 2 1 20.48 803 53 + 804 15 48.522000 3.700000 -4.729000 53 T A 2 "THR " " O " 8 0 2 1 20.33 804 53 + 805 3 49.489000 2.181000 -2.285000 53 T A 2 "THR " " CB " 6 0 2 1 21.12 805 53 + 806 16 49.285000 1.943000 -0.898000 53 T A 2 "THR " " OG1" 8 0 2 1 24.75 806 53 + 807 3 50.810000 1.564000 -2.701000 53 T A 2 "THR " " CG2" 6 0 2 1 22.51 807 53 + 808 43 47.478000 3.783000 -1.766000 53 T A 2 "THR " " H " 1 0 2 1 17.51 808 53 + 809 41 50.395000 4.121000 -2.082000 53 T A 2 "THR " " HA " 1 0 2 1 21.41 809 53 + 810 41 48.679000 1.726000 -2.855000 53 T A 2 "THR " " HB " 1 0 2 1 21.12 810 53 + 811 42 49.257000 0.997000 -0.736000 53 T A 2 "THR " " HG1" 1 0 2 1 24.75 811 53 + 812 41 50.781000 0.489000 -2.525000 53 T A 2 "THR " "HG21" 1 0 2 1 22.51 812 53 + 813 41 50.983000 1.754000 -3.760000 53 T A 2 "THR " "HG22" 1 0 2 1 22.51 813 53 + 814 41 51.618000 2.005000 -2.117000 53 T A 2 "THR " "HG23" 1 0 2 1 22.51 814 53 + 815 25 50.565000 4.641000 -4.426000 54 L A 2 "LEU " " N " 7 0 2 1 20.21 815 54 + 816 3 50.749000 4.961000 -5.828000 54 L A 2 "LEU " " CA " 6 0 2 1 18.78 816 54 + 817 2 51.016000 3.720000 -6.649000 54 L A 2 "LEU " " C " 6 0 2 1 18.12 817 54 + 818 15 51.720000 2.783000 -6.237000 54 L A 2 "LEU " " O " 8 0 2 1 17.1 818 54 + 819 3 51.899000 5.926000 -5.966000 54 L A 2 "LEU " " CB " 6 0 2 1 20.24 819 54 + 820 3 51.594000 7.413000 -6.064000 54 L A 2 "LEU " " CG " 6 0 2 1 22.05 820 54 + 821 3 50.676000 7.896000 -4.967000 54 L A 2 "LEU " " CD1" 6 0 2 1 25.64 821 54 + 822 3 52.901000 8.132000 -5.943000 54 L A 2 "LEU " " CD2" 6 0 2 1 23.33 822 54 + 823 43 51.280000 4.913000 -3.767000 54 L A 2 "LEU " " H " 1 0 2 1 20.21 823 54 + 824 41 49.843000 5.440000 -6.200000 54 L A 2 "LEU " " HA " 1 0 2 1 18.78 824 54 + 825 41 52.511000 5.631000 -6.818000 54 L A 2 "LEU " " HB3" 1 0 2 1 20.24 825 54 + 826 41 52.603000 5.760000 -5.151000 54 L A 2 "LEU " " HB2" 1 0 2 1 20.24 826 54 + 827 41 51.147000 7.630000 -7.034000 54 L A 2 "LEU " " HG " 1 0 2 1 22.05 827 54 + 828 41 50.494000 8.964000 -5.089000 54 L A 2 "LEU " "HD11" 1 0 2 1 25.64 828 54 + 829 41 49.729000 7.358000 -5.022000 54 L A 2 "LEU " "HD12" 1 0 2 1 25.64 829 54 + 830 41 51.141000 7.715000 -3.998000 54 L A 2 "LEU " "HD13" 1 0 2 1 25.64 830 54 + 831 41 52.732000 9.207000 -6.008000 54 L A 2 "LEU " "HD21" 1 0 2 1 23.33 831 54 + 832 41 53.360000 7.894000 -4.983000 54 L A 2 "LEU " "HD22" 1 0 2 1 23.33 832 54 + 833 41 53.564000 7.820000 -6.750000 54 L A 2 "LEU " "HD23" 1 0 2 1 23.33 833 54 + 834 25 50.381000 3.676000 -7.800000 55 A A 2 "ALA " " N " 7 0 0 1 21.22 834 55 + 835 3 50.622000 2.569000 -8.705000 55 A A 2 "ALA " " CA " 6 0 0 1 25.35 835 55 + 836 2 52.008000 2.774000 -9.322000 55 A A 2 "ALA " " C " 6 0 0 1 26.38 836 55 + 837 15 52.571000 3.879000 -9.324000 55 A A 2 "ALA " " O " 8 0 0 1 23.35 837 55 + 838 3 49.598000 2.561000 -9.824000 55 A A 2 "ALA " " CB " 6 0 0 1 24.22 838 55 + 839 43 49.732000 4.409000 -8.047000 55 A A 2 "ALA " " H " 1 0 0 1 21.22 839 55 + 840 41 50.590000 1.625000 -8.160000 55 A A 2 "ALA " " HA " 1 0 0 1 25.35 840 55 + 841 41 49.796000 1.723000 -10.492000 55 A A 2 "ALA " " HB1" 1 0 0 1 24.22 841 55 + 842 41 48.598000 2.460000 -9.402000 55 A A 2 "ALA " " HB2" 1 0 0 1 24.22 842 55 + 843 41 49.663000 3.494000 -10.383000 55 A A 2 "ALA " " HB3" 1 0 0 1 24.22 843 55 + 844 25 52.596000 1.709000 -9.855000 56 D A 2 "ASP " " N " 7 0 0 1 31.28 844 56 + 845 3 53.896000 1.798000 -10.495000 56 D A 2 "ASP " " CA " 6 0 0 1 34.34 845 56 + 846 2 53.881000 2.765000 -11.649000 56 D A 2 "ASP " " C " 6 0 0 1 32.17 846 56 + 847 15 52.988000 2.783000 -12.497000 56 D A 2 "ASP " " O " 8 0 0 1 32.66 847 56 + 848 3 54.354000 0.462000 -11.047000 56 D A 2 "ASP " " CB " 6 0 0 1 40.31 848 56 + 849 2 54.509000 -0.610000 -9.987000 56 D A 2 "ASP " " CG " 6 0 0 1 44.53 849 56 + 850 15 55.154000 -0.370000 -8.962000 56 D A 2 "ASP " " OD1" 8 0 0 1 45.66 850 56 + 851 18 53.957000 -1.689000 -10.206000 56 D A 2 "ASP " " OD2" 8 -1 0 1 50.2 851 56 + 852 43 52.138000 0.809000 -9.821000 56 D A 2 "ASP " " H " 1 0 0 1 31.28 852 56 + 853 41 54.625000 2.141000 -9.761000 56 D A 2 "ASP " " HA " 1 0 0 1 34.34 853 56 + 854 41 55.301000 0.592000 -11.571000 56 D A 2 "ASP " " HB3" 1 0 0 1 40.31 854 56 + 855 41 53.648000 0.122000 -11.804000 56 D A 2 "ASP " " HB2" 1 0 0 1 40.31 855 56 + 856 25 54.841000 3.664000 -11.546000 57 G A 2 "GLY " " N " 7 0 0 1 33.01 856 57 + 857 3 55.022000 4.636000 -12.594000 57 G A 2 "GLY " " CA " 6 0 0 1 32.92 857 57 + 858 2 54.224000 5.897000 -12.358000 57 G A 2 "GLY " " C " 6 0 0 1 31.87 858 57 + 859 15 54.456000 6.832000 -13.118000 57 G A 2 "GLY " " O " 8 0 0 1 36.41 859 57 + 860 43 55.444000 3.668000 -10.736000 57 G A 2 "GLY " " H " 1 0 0 1 33.01 860 57 + 861 41 54.732000 4.197000 -13.549000 57 G A 2 "GLY " " HA3" 1 0 0 1 32.92 861 57 + 862 41 56.080000 4.887000 -12.677000 57 G A 2 "GLY " " HA2" 1 0 0 1 32.92 862 57 + 863 25 53.322000 6.024000 -11.373000 58 V A 2 "VAL " " N " 7 0 0 1 29.73 863 58 + 864 3 52.590000 7.277000 -11.191000 58 V A 2 "VAL " " CA " 6 0 0 1 26.19 864 58 + 865 2 53.529000 8.268000 -10.503000 58 V A 2 "VAL " " C " 6 0 0 1 26.2 865 58 + 866 15 54.196000 7.909000 -9.527000 58 V A 2 "VAL " " O " 8 0 0 1 28.24 866 58 + 867 3 51.322000 7.027000 -10.341000 58 V A 2 "VAL " " CB " 6 0 0 1 24.21 867 58 + 868 3 50.587000 8.323000 -10.026000 58 V A 2 "VAL " " CG1" 6 0 0 1 21.05 868 58 + 869 3 50.441000 6.071000 -11.110000 58 V A 2 "VAL " " CG2" 6 0 0 1 22.34 869 58 + 870 43 53.143000 5.250000 -10.749000 58 V A 2 "VAL " " H " 1 0 0 1 29.73 870 58 + 871 41 52.300000 7.671000 -12.165000 58 V A 2 "VAL " " HA " 1 0 0 1 26.19 871 58 + 872 41 51.616000 6.555000 -9.404000 58 V A 2 "VAL " " HB " 1 0 0 1 24.21 872 58 + 873 41 49.703000 8.104000 -9.428000 58 V A 2 "VAL " "HG11" 1 0 0 1 21.05 873 58 + 874 41 51.246000 8.989000 -9.469000 58 V A 2 "VAL " "HG12" 1 0 0 1 21.05 874 58 + 875 41 50.285000 8.805000 -10.956000 58 V A 2 "VAL " "HG13" 1 0 0 1 21.05 875 58 + 876 41 49.535000 5.872000 -10.538000 58 V A 2 "VAL " "HG21" 1 0 0 1 22.34 876 58 + 877 41 50.175000 6.514000 -12.070000 58 V A 2 "VAL " "HG22" 1 0 0 1 22.34 877 58 + 878 41 50.977000 5.137000 -11.278000 58 V A 2 "VAL " "HG23" 1 0 0 1 22.34 878 58 + 879 25 53.691000 9.511000 -10.969000 59 P A 2 "PRO " " N " 7 0 0 1 26.41 879 59 + 880 3 54.537000 10.507000 -10.317000 59 P A 2 "PRO " " CA " 6 0 0 1 25.68 880 59 + 881 2 54.057000 10.883000 -8.929000 59 P A 2 "PRO " " C " 6 0 0 1 25.48 881 59 + 882 15 52.854000 10.972000 -8.664000 59 P A 2 "PRO " " O " 8 0 0 1 25.36 882 59 + 883 3 54.543000 11.657000 -11.295000 59 P A 2 "PRO " " CB " 6 0 0 1 27.13 883 59 + 884 3 53.234000 11.513000 -12.036000 59 P A 2 "PRO " " CG " 6 0 0 1 26.04 884 59 + 885 3 53.135000 10.006000 -12.223000 59 P A 2 "PRO " " CD " 6 0 0 1 26.42 885 59 + 886 41 55.549000 10.109000 -10.240000 59 P A 2 "PRO " " HA " 1 0 0 1 25.68 886 59 + 887 41 55.369000 11.531000 -11.995000 59 P A 2 "PRO " " HB3" 1 0 0 1 27.13 887 59 + 888 41 54.544000 12.598000 -10.745000 59 P A 2 "PRO " " HB2" 1 0 0 1 27.13 888 59 + 889 41 53.320000 11.991000 -13.012000 59 P A 2 "PRO " " HG3" 1 0 0 1 26.04 889 59 + 890 41 52.420000 11.849000 -11.394000 59 P A 2 "PRO " " HG2" 1 0 0 1 26.04 890 59 + 891 41 52.085000 9.721000 -12.286000 59 P A 2 "PRO " " HD2" 1 0 0 1 26.42 891 59 + 892 41 53.783000 9.704000 -13.046000 59 P A 2 "PRO " " HD3" 1 0 0 1 26.42 892 59 + 893 25 55.000000 11.252000 -8.078000 60 S A 2 "SER " " N " 7 0 0 1 25.05 893 60 + 894 3 54.732000 11.524000 -6.683000 60 S A 2 "SER " " CA " 6 0 0 1 29.16 894 60 + 895 2 53.931000 12.776000 -6.429000 60 S A 2 "SER " " C " 6 0 0 1 28.02 895 60 + 896 15 53.564000 13.050000 -5.283000 60 S A 2 "SER " " O " 8 0 0 1 29.44 896 60 + 897 3 56.033000 11.634000 -5.935000 60 S A 2 "SER " " CB " 6 0 0 1 32 897 60 + 898 16 56.889000 12.562000 -6.605000 60 S A 2 "SER " " OG " 8 0 0 1 38.54 898 60 + 899 43 55.954000 11.354000 -8.394000 60 S A 2 "SER " " H " 1 0 0 1 25.05 899 60 + 900 41 54.178000 10.679000 -6.274000 60 S A 2 "SER " " HA " 1 0 0 1 29.16 900 60 + 901 41 56.515000 10.657000 -5.899000 60 S A 2 "SER " " HB3" 1 0 0 1 32 901 60 + 902 41 55.840000 11.985000 -4.921000 60 S A 2 "SER " " HB2" 1 0 0 1 32 902 60 + 903 42 57.425000 13.028000 -5.959000 60 S A 2 "SER " " HG " 1 0 0 1 38.54 903 60 + 904 25 53.664000 13.582000 -7.461000 61 R A 2 "ARG " " N " 7 0 0 1 25.65 904 61 + 905 3 52.830000 14.741000 -7.245000 61 R A 2 "ARG " " CA " 6 0 0 1 25.42 905 61 + 906 2 51.379000 14.332000 -6.951000 61 R A 2 "ARG " " C " 6 0 0 1 24.58 906 61 + 907 15 50.608000 15.184000 -6.518000 61 R A 2 "ARG " " O " 8 0 0 1 24.96 907 61 + 908 3 52.933000 15.671000 -8.478000 61 R A 2 "ARG " " CB " 6 0 0 1 26.13 908 61 + 909 3 52.361000 15.245000 -9.812000 61 R A 2 "ARG " " CG " 6 0 0 1 25.2 909 61 + 910 3 52.591000 16.347000 -10.844000 61 R A 2 "ARG " " CD " 6 0 0 1 23.24 910 61 + 911 25 52.044000 15.872000 -12.099000 61 R A 2 "ARG " " NE " 7 0 0 1 22.46 911 61 + 912 2 52.795000 15.182000 -12.949000 61 R A 2 "ARG " " CZ " 6 0 0 1 22.97 912 61 + 913 25 54.106000 15.046000 -12.763000 61 R A 2 "ARG " " NH1" 7 0 0 1 25.31 913 61 + 914 31 52.273000 14.691000 -14.055000 61 R A 2 "ARG " " NH2" 7 1 0 1 21.85 914 61 + 915 43 54.044000 13.376000 -8.374000 61 R A 2 "ARG " " H " 1 0 0 1 25.65 915 61 + 916 41 53.214000 15.280000 -6.379000 61 R A 2 "ARG " " HA " 1 0 0 1 25.42 916 61 + 917 41 53.975000 15.959000 -8.617000 61 R A 2 "ARG " " HB3" 1 0 0 1 26.13 917 61 + 918 41 52.529000 16.649000 -8.217000 61 R A 2 "ARG " " HB2" 1 0 0 1 26.13 918 61 + 919 41 51.291000 15.063000 -9.707000 61 R A 2 "ARG " " HG3" 1 0 0 1 25.2 919 61 + 920 41 52.853000 14.330000 -10.142000 61 R A 2 "ARG " " HG2" 1 0 0 1 25.2 920 61 + 921 41 53.661000 16.520000 -10.957000 61 R A 2 "ARG " " HD3" 1 0 0 1 23.24 921 61 + 922 41 52.062000 17.249000 -10.536000 61 R A 2 "ARG " " HD2" 1 0 0 1 23.24 922 61 + 923 43 51.080000 16.071000 -12.324000 61 R A 2 "ARG " " HE " 1 0 0 1 22.46 923 61 + 924 43 54.657000 14.516000 -13.423000 61 R A 2 "ARG " "HH12" 1 0 0 1 25.31 924 61 + 925 43 54.549000 15.472000 -11.962000 61 R A 2 "ARG " "HH11" 1 0 0 1 25.31 925 61 + 926 44 52.851000 14.167000 -14.697000 61 R A 2 "ARG " "HH22" 1 0 0 1 21.85 926 61 + 927 44 51.295000 14.839000 -14.261000 61 R A 2 "ARG " "HH21" 1 0 0 1 21.85 927 61 + 928 25 50.960000 13.080000 -7.189000 62 F A 2 "PHE " " N " 7 0 2 1 24.24 928 62 + 929 3 49.635000 12.593000 -6.814000 62 F A 2 "PHE " " CA " 6 0 2 1 24.53 929 62 + 930 2 49.649000 12.048000 -5.394000 62 F A 2 "PHE " " C " 6 0 2 1 22.86 930 62 + 931 15 50.552000 11.269000 -5.053000 62 F A 2 "PHE " " O " 8 0 2 1 21.06 931 62 + 932 3 49.175000 11.466000 -7.738000 62 F A 2 "PHE " " CB " 6 0 2 1 22.18 932 62 + 933 2 48.879000 11.940000 -9.150000 62 F A 2 "PHE " " CG " 6 0 2 1 23.56 933 62 + 934 2 49.888000 11.973000 -10.103000 62 F A 2 "PHE " " CD1" 6 0 2 1 23.95 934 62 + 935 2 47.602000 12.340000 -9.485000 62 F A 2 "PHE " " CD2" 6 0 2 1 22.5 935 62 + 936 2 49.615000 12.407000 -11.389000 62 F A 2 "PHE " " CE1" 6 0 2 1 23.49 936 62 + 937 2 47.333000 12.773000 -10.779000 62 F A 2 "PHE " " CE2" 6 0 2 1 23.69 937 62 + 938 2 48.336000 12.807000 -11.732000 62 F A 2 "PHE " " CZ " 6 0 2 1 23.75 938 62 + 939 43 51.572000 12.422000 -7.649000 62 F A 2 "PHE " " H " 1 0 2 1 24.24 939 62 + 940 41 48.923000 13.416000 -6.873000 62 F A 2 "PHE " " HA " 1 0 2 1 24.53 940 62 + 941 41 48.285000 10.996000 -7.320000 62 F A 2 "PHE " " HB3" 1 0 2 1 22.18 941 62 + 942 41 49.939000 10.689000 -7.770000 62 F A 2 "PHE " " HB2" 1 0 2 1 22.18 942 62 + 943 41 50.888000 11.660000 -9.842000 62 F A 2 "PHE " " HD1" 1 0 2 1 23.95 943 62 + 944 41 46.817000 12.316000 -8.744000 62 F A 2 "PHE " " HD2" 1 0 2 1 22.5 944 62 + 945 41 50.402000 12.434000 -12.128000 62 F A 2 "PHE " " HE1" 1 0 2 1 23.49 945 62 + 946 41 46.335000 13.086000 -11.047000 62 F A 2 "PHE " " HE2" 1 0 2 1 23.69 946 62 + 947 41 48.126000 13.142000 -12.737000 62 F A 2 "PHE " " HZ " 1 0 2 1 23.75 947 62 + 948 25 48.756000 12.467000 -4.500000 63 S A 2 "SER " " N " 7 0 2 1 20 948 63 + 949 3 48.712000 11.801000 -3.214000 63 S A 2 "SER " " CA " 6 0 2 1 21.99 949 63 + 950 2 47.282000 11.556000 -2.770000 63 S A 2 "SER " " C " 6 0 2 1 20.98 950 63 + 951 15 46.380000 12.370000 -3.008000 63 S A 2 "SER " " O " 8 0 2 1 21.23 951 63 + 952 3 49.434000 12.627000 -2.159000 63 S A 2 "SER " " CB " 6 0 2 1 22.73 952 63 + 953 16 48.798000 13.862000 -1.914000 63 S A 2 "SER " " OG " 8 0 2 1 24.64 953 63 + 954 43 48.133000 13.229000 -4.727000 63 S A 2 "SER " " H " 1 0 2 1 20 954 63 + 955 41 49.216000 10.839000 -3.305000 63 S A 2 "SER " " HA " 1 0 2 1 21.99 955 63 + 956 41 50.461000 12.805000 -2.478000 63 S A 2 "SER " " HB3" 1 0 2 1 22.73 956 63 + 957 41 49.492000 12.059000 -1.231000 63 S A 2 "SER " " HB2" 1 0 2 1 22.73 957 63 + 958 42 47.902000 13.706000 -1.606000 63 S A 2 "SER " " HG " 1 0 2 1 24.64 958 63 + 959 25 47.033000 10.412000 -2.172000 64 G A 2 "GLY " " N " 7 0 2 1 19.61 959 64 + 960 3 45.697000 10.112000 -1.714000 64 G A 2 "GLY " " CA " 6 0 2 1 20.62 960 64 + 961 2 45.684000 10.082000 -0.202000 64 G A 2 "GLY " " C " 6 0 2 1 16.43 961 64 + 962 15 46.710000 9.777000 0.409000 64 G A 2 "GLY " " O " 8 0 2 1 15.66 962 64 + 963 43 47.776000 9.743000 -2.033000 64 G A 2 "GLY " " H " 1 0 2 1 19.61 963 64 + 964 41 45.391000 9.139000 -2.099000 64 G A 2 "GLY " " HA3" 1 0 2 1 20.62 964 64 + 965 41 45.011000 10.881000 -2.068000 64 G A 2 "GLY " " HA2" 1 0 2 1 20.62 965 64 + 966 25 44.548000 10.405000 0.390000 65 S A 2 "SER " " N " 7 0 2 1 17.93 966 65 + 967 3 44.385000 10.340000 1.829000 65 S A 2 "SER " " CA " 6 0 2 1 17.39 967 65 + 968 2 42.905000 10.031000 2.109000 65 S A 2 "SER " " C " 6 0 2 1 18.81 968 65 + 969 15 42.085000 9.995000 1.175000 65 S A 2 "SER " " O " 8 0 2 1 15.83 969 65 + 970 3 44.820000 11.684000 2.432000 65 S A 2 "SER " " CB " 6 0 2 1 18.88 970 65 + 971 16 43.880000 12.693000 2.064000 65 S A 2 "SER " " OG " 8 0 2 1 23.15 971 65 + 972 43 43.759000 10.709000 -0.163000 65 S A 2 "SER " " H " 1 0 2 1 17.93 972 65 + 973 41 45.007000 9.541000 2.231000 65 S A 2 "SER " " HA " 1 0 2 1 17.39 973 65 + 974 41 45.806000 11.950000 2.052000 65 S A 2 "SER " " HB3" 1 0 2 1 18.88 974 65 + 975 41 44.856000 11.600000 3.518000 65 S A 2 "SER " " HB2" 1 0 2 1 18.88 975 65 + 976 42 43.011000 12.458000 2.397000 65 S A 2 "SER " " HG " 1 0 2 1 23.15 976 65 + 977 25 42.539000 9.763000 3.368000 66 G A 2 "GLY " " N " 7 0 2 1 20.23 977 66 + 978 3 41.181000 9.458000 3.760000 66 G A 2 "GLY " " CA " 6 0 2 1 22.49 978 66 + 979 2 41.152000 8.249000 4.685000 66 G A 2 "GLY " " C " 6 0 2 1 28.22 979 66 + 980 15 42.145000 7.512000 4.854000 66 G A 2 "GLY " " O " 8 0 2 1 28.22 980 66 + 981 43 43.228000 9.767000 4.106000 66 G A 2 "GLY " " H " 1 0 2 1 20.23 981 66 + 982 41 40.585000 9.250000 2.872000 66 G A 2 "GLY " " HA3" 1 0 2 1 22.49 982 66 + 983 41 40.749000 10.318000 4.273000 66 G A 2 "GLY " " HA2" 1 0 2 1 22.49 983 66 + 984 25 39.996000 8.053000 5.314000 67 S A 2 "SER " " N " 7 0 2 1 30.16 984 67 + 985 3 39.734000 6.943000 6.229000 67 S A 2 "SER " " CA " 6 0 2 1 30.07 985 67 + 986 2 38.235000 6.846000 6.355000 67 S A 2 "SER " " C " 6 0 2 1 29.63 986 67 + 987 15 37.540000 7.851000 6.124000 67 S A 2 "SER " " O " 8 0 2 1 29 987 67 + 988 3 40.234000 7.181000 7.652000 67 S A 2 "SER " " CB " 6 0 2 1 32.93 988 67 + 989 16 41.638000 7.348000 7.764000 67 S A 2 "SER " " OG " 8 0 2 1 41.97 989 67 + 990 43 39.229000 8.694000 5.172000 67 S A 2 "SER " " H " 1 0 2 1 30.16 990 67 + 991 41 40.144000 6.015000 5.831000 67 S A 2 "SER " " HA " 1 0 2 1 30.07 991 67 + 992 41 39.917000 6.355000 8.289000 67 S A 2 "SER " " HB3" 1 0 2 1 32.93 992 67 + 993 41 39.732000 8.054000 8.070000 67 S A 2 "SER " " HB2" 1 0 2 1 32.93 993 67 + 994 42 41.913000 8.105000 7.242000 67 S A 2 "SER " " HG " 1 0 2 1 41.97 994 67 + 995 25 37.727000 5.682000 6.756000 68 G A 2 "GLY " " N " 7 0 0 1 28.45 995 68 + 996 3 36.305000 5.548000 7.014000 68 G A 2 "GLY " " CA " 6 0 0 1 27.09 996 68 + 997 2 35.470000 5.845000 5.789000 68 G A 2 "GLY " " C " 6 0 0 1 24.24 997 68 + 998 15 35.368000 4.982000 4.904000 68 G A 2 "GLY " " O " 8 0 0 1 19.45 998 68 + 999 43 38.332000 4.884000 6.883000 68 G A 2 "GLY " " H " 1 0 0 1 28.45 999 68 + 1000 41 36.018000 6.223000 7.821000 68 G A 2 "GLY " " HA3" 1 0 0 1 27.09 1000 68 + 1001 41 36.093000 4.536000 7.360000 68 G A 2 "GLY " " HA2" 1 0 0 1 27.09 1001 68 + 1002 25 34.939000 7.075000 5.731000 69 T A 2 "THR " " N " 7 0 0 1 23.38 1002 69 + 1003 3 34.056000 7.478000 4.630000 69 T A 2 "THR " " CA " 6 0 0 1 21.76 1003 69 + 1004 2 34.433000 8.720000 3.827000 69 T A 2 "THR " " C " 6 0 0 1 20.29 1004 69 + 1005 15 33.772000 8.922000 2.815000 69 T A 2 "THR " " O " 8 0 0 1 18.12 1005 69 + 1006 3 32.598000 7.655000 5.147000 69 T A 2 "THR " " CB " 6 0 0 1 23.2 1006 69 + 1007 16 32.662000 8.632000 6.178000 69 T A 2 "THR " " OG1" 8 0 0 1 30.93 1007 69 + 1008 3 31.992000 6.392000 5.738000 69 T A 2 "THR " " CG2" 6 0 0 1 19.83 1008 69 + 1009 43 35.144000 7.748000 6.456000 69 T A 2 "THR " " H " 1 0 0 1 23.38 1009 69 + 1010 41 34.037000 6.646000 3.926000 69 T A 2 "THR " " HA " 1 0 0 1 21.76 1010 69 + 1011 41 31.965000 8.019000 4.338000 69 T A 2 "THR " " HB " 1 0 0 1 23.2 1011 69 + 1012 42 31.783000 8.780000 6.534000 69 T A 2 "THR " " HG1" 1 0 0 1 30.93 1012 69 + 1013 41 30.976000 6.599000 6.075000 69 T A 2 "THR " "HG21" 1 0 0 1 19.83 1013 69 + 1014 41 31.971000 5.609000 4.980000 69 T A 2 "THR " "HG22" 1 0 0 1 19.83 1014 69 + 1015 41 32.594000 6.061000 6.584000 69 T A 2 "THR " "HG23" 1 0 0 1 19.83 1015 69 + 1016 25 35.382000 9.622000 4.141000 70 Q A 2 "GLN " " N " 7 0 2 1 24.85 1016 70 + 1017 3 35.732000 10.690000 3.200000 70 Q A 2 "GLN " " CA " 6 0 2 1 28.23 1017 70 + 1018 2 37.178000 10.440000 2.735000 70 Q A 2 "GLN " " C " 6 0 2 1 25.17 1018 70 + 1019 15 38.049000 9.955000 3.488000 70 Q A 2 "GLN " " O " 8 0 2 1 23.71 1019 70 + 1020 3 35.589000 12.073000 3.873000 70 Q A 2 "GLN " " CB " 6 0 2 1 34.15 1020 70 + 1021 3 35.479000 13.217000 2.843000 70 Q A 2 "GLN " " CG " 6 0 2 1 41.9 1021 70 + 1022 2 34.252000 14.143000 2.943000 70 Q A 2 "GLN " " CD " 6 0 2 1 46.67 1022 70 + 1023 15 33.148000 13.820000 2.504000 70 Q A 2 "GLN " " OE1" 8 0 2 1 47.96 1023 70 + 1024 25 34.303000 15.342000 3.513000 70 Q A 2 "GLN " " NE2" 7 0 2 1 49.29 1024 70 + 1025 43 35.858000 9.565000 5.030000 70 Q A 2 "GLN " " H " 1 0 2 1 24.85 1025 70 + 1026 41 35.066000 10.641000 2.339000 70 Q A 2 "GLN " " HA " 1 0 2 1 28.23 1026 70 + 1027 41 36.447000 12.251000 4.522000 70 Q A 2 "GLN " " HB3" 1 0 2 1 34.15 1027 70 + 1028 41 34.706000 12.075000 4.513000 70 Q A 2 "GLN " " HB2" 1 0 2 1 34.15 1028 70 + 1029 41 35.532000 12.800000 1.837000 70 Q A 2 "GLN " " HG3" 1 0 2 1 41.9 1029 70 + 1030 41 36.386000 13.820000 2.879000 70 Q A 2 "GLN " " HG2" 1 0 2 1 41.9 1030 70 + 1031 43 33.473000 15.916000 3.556000 70 Q A 2 "GLN " "HE22" 1 0 2 1 49.29 1031 70 + 1032 43 35.172000 15.679000 3.903000 70 Q A 2 "GLN " "HE21" 1 0 2 1 49.29 1032 70 + 1033 25 37.387000 10.587000 1.427000 71 Y A 2 "TYR " " N " 7 0 2 1 20.47 1033 71 + 1034 3 38.677000 10.307000 0.810000 71 Y A 2 "TYR " " CA " 6 0 2 1 20.1 1034 71 + 1035 2 39.035000 11.419000 -0.177000 71 Y A 2 "TYR " " C " 6 0 2 1 19.88 1035 71 + 1036 15 38.129000 11.992000 -0.787000 71 Y A 2 "TYR " " O " 8 0 2 1 21.04 1036 71 + 1037 3 38.593000 8.935000 0.094000 71 Y A 2 "TYR " " CB " 6 0 2 1 17.92 1037 71 + 1038 2 38.367000 7.738000 1.034000 71 Y A 2 "TYR " " CG " 6 0 2 1 18.91 1038 71 + 1039 2 37.096000 7.388000 1.465000 71 Y A 2 "TYR " " CD1" 6 0 2 1 15.2 1039 71 + 1040 2 39.465000 7.030000 1.509000 71 Y A 2 "TYR " " CD2" 6 0 2 1 17.78 1040 71 + 1041 2 36.945000 6.338000 2.365000 71 Y A 2 "TYR " " CE1" 6 0 2 1 14.87 1041 71 + 1042 2 39.309000 5.985000 2.400000 71 Y A 2 "TYR " " CE2" 6 0 2 1 16.85 1042 71 + 1043 2 38.047000 5.652000 2.825000 71 Y A 2 "TYR " " CZ " 6 0 2 1 14.47 1043 71 + 1044 16 37.909000 4.606000 3.715000 71 Y A 2 "TYR " " OH " 8 0 2 1 13.37 1044 71 + 1045 43 36.637000 10.902000 0.828000 71 Y A 2 "TYR " " H " 1 0 2 1 20.47 1045 71 + 1046 41 39.441000 10.259000 1.586000 71 Y A 2 "TYR " " HA " 1 0 2 1 20.1 1046 71 + 1047 41 39.503000 8.773000 -0.484000 71 Y A 2 "TYR " " HB3" 1 0 2 1 17.92 1047 71 + 1048 41 37.798000 8.964000 -0.651000 71 Y A 2 "TYR " " HB2" 1 0 2 1 17.92 1048 71 + 1049 41 36.235000 7.929000 1.102000 71 Y A 2 "TYR " " HD1" 1 0 2 1 15.2 1049 71 + 1050 41 40.460000 7.294000 1.182000 71 Y A 2 "TYR " " HD2" 1 0 2 1 17.78 1050 71 + 1051 41 35.960000 6.057000 2.707000 71 Y A 2 "TYR " " HE1" 1 0 2 1 14.87 1051 71 + 1052 41 40.174000 5.442000 2.753000 71 Y A 2 "TYR " " HE2" 1 0 2 1 16.85 1052 71 + 1053 42 37.060000 4.672000 4.158000 71 Y A 2 "TYR " " HH " 1 0 2 1 13.37 1053 71 + 1054 25 40.316000 11.757000 -0.355000 72 S A 2 "SER " " N " 7 0 2 1 18.65 1054 72 + 1055 3 40.789000 12.799000 -1.277000 72 S A 2 "SER " " CA " 6 0 2 1 20.16 1055 72 + 1056 2 41.982000 12.393000 -2.136000 72 S A 2 "SER " " C " 6 0 2 1 17.13 1056 72 + 1057 15 42.869000 11.635000 -1.709000 72 S A 2 "SER " " O " 8 0 2 1 15.08 1057 72 + 1058 3 41.257000 14.031000 -0.541000 72 S A 2 "SER " " CB " 6 0 2 1 18.85 1058 72 + 1059 16 40.221000 14.371000 0.325000 72 S A 2 "SER " " OG " 8 0 2 1 28.48 1059 72 + 1060 43 41.040000 11.283000 0.165000 72 S A 2 "SER " " H " 1 0 2 1 18.65 1060 72 + 1061 41 39.967000 13.079000 -1.935000 72 S A 2 "SER " " HA " 1 0 2 1 20.16 1061 72 + 1062 41 41.413000 14.841000 -1.254000 72 S A 2 "SER " " HB3" 1 0 2 1 18.85 1062 72 + 1063 41 42.148000 13.790000 0.038000 72 S A 2 "SER " " HB2" 1 0 2 1 18.85 1063 72 + 1064 42 40.058000 13.644000 0.931000 72 S A 2 "SER " " HG " 1 0 2 1 28.48 1064 72 + 1065 25 41.992000 12.942000 -3.345000 73 L A 2 "LEU " " N " 7 0 2 1 15.31 1065 73 + 1066 3 43.145000 12.834000 -4.211000 73 L A 2 "LEU " " CA " 6 0 2 1 15.05 1066 73 + 1067 2 43.669000 14.253000 -4.315000 73 L A 2 "LEU " " C " 6 0 2 1 16.36 1067 73 + 1068 15 42.879000 15.151000 -4.651000 73 L A 2 "LEU " " O " 8 0 2 1 16.33 1068 73 + 1069 3 42.752000 12.328000 -5.606000 73 L A 2 "LEU " " CB " 6 0 2 1 16.54 1069 73 + 1070 3 43.846000 12.135000 -6.680000 73 L A 2 "LEU " " CG " 6 0 2 1 19.81 1070 73 + 1071 3 44.737000 10.951000 -6.355000 73 L A 2 "LEU " " CD1" 6 0 2 1 19.97 1071 73 + 1072 3 43.177000 11.911000 -8.010000 73 L A 2 "LEU " " CD2" 6 0 2 1 17.25 1072 73 + 1073 43 41.183000 13.448000 -3.677000 73 L A 2 "LEU " " H " 1 0 2 1 15.31 1073 73 + 1074 41 43.896000 12.182000 -3.766000 73 L A 2 "LEU " " HA " 1 0 2 1 15.05 1074 73 + 1075 41 41.969000 12.970000 -6.009000 73 L A 2 "LEU " " HB3" 1 0 2 1 16.54 1075 73 + 1076 41 42.190000 11.400000 -5.502000 73 L A 2 "LEU " " HB2" 1 0 2 1 16.54 1076 73 + 1077 41 44.456000 13.037000 -6.734000 73 L A 2 "LEU " " HG " 1 0 2 1 19.81 1077 73 + 1078 41 45.496000 10.843000 -7.130000 73 L A 2 "LEU " "HD11" 1 0 2 1 19.97 1078 73 + 1079 41 45.222000 11.114000 -5.393000 73 L A 2 "LEU " "HD12" 1 0 2 1 19.97 1079 73 + 1080 41 44.134000 10.044000 -6.308000 73 L A 2 "LEU " "HD13" 1 0 2 1 19.97 1080 73 + 1081 41 43.936000 11.773000 -8.780000 73 L A 2 "LEU " "HD21" 1 0 2 1 17.25 1081 73 + 1082 41 42.549000 11.022000 -7.956000 73 L A 2 "LEU " "HD22" 1 0 2 1 17.25 1082 73 + 1083 41 42.562000 12.776000 -8.258000 73 L A 2 "LEU " "HD23" 1 0 2 1 17.25 1083 73 + 1084 25 44.944000 14.507000 -4.052000 74 K A 2 "LYS " " N " 7 0 2 1 18.46 1084 74 + 1085 3 45.509000 15.841000 -4.205000 74 K A 2 "LYS " " CA " 6 0 2 1 21.24 1085 74 + 1086 2 46.557000 15.747000 -5.321000 74 K A 2 "LYS " " C " 6 0 2 1 20.16 1086 74 + 1087 15 47.283000 14.753000 -5.448000 74 K A 2 "LYS " " O " 8 0 2 1 15.72 1087 74 + 1088 3 46.155000 16.284000 -2.907000 74 K A 2 "LYS " " CB " 6 0 2 1 23.35 1088 74 + 1089 3 46.435000 17.788000 -2.961000 74 K A 2 "LYS " " CG " 6 0 2 1 32.39 1089 74 + 1090 3 47.103000 18.382000 -1.724000 74 K A 2 "LYS " " CD " 6 0 2 1 36.22 1090 74 + 1091 3 48.414000 17.632000 -1.468000 74 K A 2 "LYS " " CE " 6 0 2 1 43.62 1091 74 + 1092 32 49.353000 18.358000 -0.626000 74 K A 2 "LYS " " NZ " 7 1 2 1 46.47 1092 74 + 1093 43 45.552000 13.765000 -3.736000 74 K A 2 "LYS " " H " 1 0 2 1 18.46 1093 74 + 1094 41 44.727000 16.545000 -4.489000 74 K A 2 "LYS " " HA " 1 0 2 1 21.24 1094 74 + 1095 41 47.092000 15.745000 -2.765000 74 K A 2 "LYS " " HB3" 1 0 2 1 23.35 1095 74 + 1096 41 45.484000 16.069000 -2.076000 74 K A 2 "LYS " " HB2" 1 0 2 1 23.35 1096 74 + 1097 41 45.505000 18.320000 -3.158000 74 K A 2 "LYS " " HG3" 1 0 2 1 32.39 1097 74 + 1098 41 47.042000 18.010000 -3.839000 74 K A 2 "LYS " " HG2" 1 0 2 1 32.39 1098 74 + 1099 41 46.444000 18.265000 -0.864000 74 K A 2 "LYS " " HD3" 1 0 2 1 36.22 1099 74 + 1100 41 47.316000 19.437000 -1.898000 74 K A 2 "LYS " " HD2" 1 0 2 1 36.22 1100 74 + 1101 41 48.889000 17.398000 -2.421000 74 K A 2 "LYS " " HE3" 1 0 2 1 43.62 1101 74 + 1102 41 48.195000 16.665000 -1.015000 74 K A 2 "LYS " " HE2" 1 0 2 1 43.62 1102 74 + 1103 44 48.930000 18.537000 0.274000 74 K A 2 "LYS " " HZ1" 1 0 2 1 46.47 1103 74 + 1104 44 50.190000 17.806000 -0.501000 74 K A 2 "LYS " " HZ2" 1 0 2 1 46.47 1104 74 + 1105 44 49.592000 19.235000 -1.066000 74 K A 2 "LYS " " HZ3" 1 0 2 1 46.47 1105 74 + 1106 25 46.615000 16.753000 -6.192000 75 I A 2 "ILE " " N " 7 0 2 1 21.74 1106 75 + 1107 3 47.587000 16.777000 -7.284000 75 I A 2 "ILE " " CA " 6 0 2 1 21.75 1107 75 + 1108 2 48.331000 18.073000 -7.058000 75 I A 2 "ILE " " C " 6 0 2 1 20.37 1108 75 + 1109 15 47.741000 19.156000 -7.133000 75 I A 2 "ILE " " O " 8 0 2 1 20.19 1109 75 + 1110 3 46.924000 16.816000 -8.684000 75 I A 2 "ILE " " CB " 6 0 2 1 21.33 1110 75 + 1111 3 45.858000 15.729000 -8.844000 75 I A 2 "ILE " " CG1" 6 0 2 1 21.6 1111 75 + 1112 3 48.024000 16.572000 -9.723000 75 I A 2 "ILE " " CG2" 6 0 2 1 23.2 1112 75 + 1113 3 44.995000 15.877000 -10.092000 75 I A 2 "ILE " " CD1" 6 0 2 1 21.63 1113 75 + 1114 43 45.975000 17.530000 -6.109000 75 I A 2 "ILE " " H " 1 0 2 1 21.74 1114 75 + 1115 41 48.267000 15.929000 -7.208000 75 I A 2 "ILE " " HA " 1 0 2 1 21.75 1115 75 + 1116 41 46.475000 17.796000 -8.849000 75 I A 2 "ILE " " HB " 1 0 2 1 21.33 1116 75 + 1117 41 45.218000 15.718000 -7.962000 75 I A 2 "ILE " "HG13" 1 0 2 1 21.6 1117 75 + 1118 41 46.338000 14.750000 -8.851000 75 I A 2 "ILE " "HG12" 1 0 2 1 21.6 1118 75 + 1119 41 47.591000 16.593000 -10.723000 75 I A 2 "ILE " "HG21" 1 0 2 1 23.2 1119 75 + 1120 41 48.782000 17.350000 -9.640000 75 I A 2 "ILE " "HG22" 1 0 2 1 23.2 1120 75 + 1121 41 48.482000 15.599000 -9.546000 75 I A 2 "ILE " "HG23" 1 0 2 1 23.2 1121 75 + 1122 41 44.266000 15.067000 -10.129000 75 I A 2 "ILE " "HD11" 1 0 2 1 21.63 1122 75 + 1123 41 44.473000 16.834000 -10.062000 75 I A 2 "ILE " "HD12" 1 0 2 1 21.63 1123 75 + 1124 41 45.628000 15.836000 -10.979000 75 I A 2 "ILE " "HD13" 1 0 2 1 21.63 1124 75 + 1125 25 49.595000 17.940000 -6.709000 76 N A 2 "ASN " " N " 7 0 0 1 19.47 1125 76 + 1126 3 50.425000 19.092000 -6.461000 76 N A 2 "ASN " " CA " 6 0 0 1 27.44 1126 76 + 1127 2 51.153000 19.528000 -7.700000 76 N A 2 "ASN " " C " 6 0 0 1 27.44 1127 76 + 1128 15 51.701000 18.660000 -8.374000 76 N A 2 "ASN " " O " 8 0 0 1 27.99 1128 76 + 1129 3 51.458000 18.804000 -5.435000 76 N A 2 "ASN " " CB " 6 0 0 1 32.79 1129 76 + 1130 2 50.820000 18.815000 -4.073000 76 N A 2 "ASN " " CG " 6 0 0 1 40.51 1130 76 + 1131 15 50.267000 19.921000 -3.589000 76 N A 2 "ASN " " OD1" 8 0 0 1 43.74 1131 76 + 1132 25 50.803000 17.786000 -3.414000 76 N A 2 "ASN " " ND2" 7 0 0 1 43.21 1132 76 + 1133 43 49.998000 17.019000 -6.611000 76 N A 2 "ASN " " H " 1 0 0 1 19.47 1133 76 + 1134 41 49.798000 19.912000 -6.112000 76 N A 2 "ASN " " HA " 1 0 0 1 27.44 1134 76 + 1135 41 52.235000 19.567000 -5.478000 76 N A 2 "ASN " " HB3" 1 0 0 1 32.79 1135 76 + 1136 41 51.894000 17.823000 -5.624000 76 N A 2 "ASN " " HB2" 1 0 0 1 32.79 1136 76 + 1137 43 50.378000 17.780000 -2.498000 76 N A 2 "ASN " "HD22" 1 0 0 1 43.21 1137 76 + 1138 43 51.214000 16.942000 -3.785000 76 N A 2 "ASN " "HD21" 1 0 0 1 43.21 1138 76 + 1139 25 51.154000 20.826000 -8.011000 77 S A 2 "SER " " N " 7 0 0 1 27.81 1139 77 + 1140 3 51.884000 21.367000 -9.158000 77 S A 2 "SER " " CA " 6 0 0 1 28.36 1140 77 + 1141 2 51.572000 20.605000 -10.448000 77 S A 2 "SER " " C " 6 0 0 1 25.09 1141 77 + 1142 15 52.413000 19.996000 -11.122000 77 S A 2 "SER " " O " 8 0 0 1 25.03 1142 77 + 1143 3 53.382000 21.326000 -8.869000 77 S A 2 "SER " " CB " 6 0 0 1 27.15 1143 77 + 1144 16 53.645000 22.025000 -7.659000 77 S A 2 "SER " " OG " 8 0 0 1 37.3 1144 77 + 1145 43 50.635000 21.482000 -7.444000 77 S A 2 "SER " " H " 1 0 0 1 27.81 1145 77 + 1146 41 51.589000 22.407000 -9.294000 77 S A 2 "SER " " HA " 1 0 0 1 28.36 1146 77 + 1147 41 53.923000 21.801000 -9.688000 77 S A 2 "SER " " HB3" 1 0 0 1 27.15 1147 77 + 1148 41 53.704000 20.290000 -8.767000 77 S A 2 "SER " " HB2" 1 0 0 1 27.15 1148 77 + 1149 42 53.167000 21.609000 -6.938000 77 S A 2 "SER " " HG " 1 0 0 1 37.3 1149 77 + 1150 25 50.293000 20.670000 -10.795000 78 L A 2 "LEU " " N " 7 0 0 1 23.18 1150 78 + 1151 3 49.834000 19.923000 -11.925000 78 L A 2 "LEU " " CA " 6 0 0 1 22.72 1151 78 + 1152 2 50.463000 20.368000 -13.250000 78 L A 2 "LEU " " C " 6 0 0 1 20.4 1152 78 + 1153 15 50.844000 21.513000 -13.487000 78 L A 2 "LEU " " O " 8 0 0 1 18.88 1153 78 + 1154 3 48.314000 20.002000 -11.847000 78 L A 2 "LEU " " CB " 6 0 0 1 25.33 1154 78 + 1155 3 47.543000 21.205000 -12.247000 78 L A 2 "LEU " " CG " 6 0 0 1 27.01 1155 78 + 1156 3 47.161000 21.058000 -13.696000 78 L A 2 "LEU " " CD1" 6 0 0 1 29.81 1156 78 + 1157 3 46.261000 21.284000 -11.481000 78 L A 2 "LEU " " CD2" 6 0 0 1 27.55 1157 78 + 1158 43 49.654000 21.243000 -10.263000 78 L A 2 "LEU " " H " 1 0 0 1 23.18 1158 78 + 1159 41 50.115000 18.882000 -11.764000 78 L A 2 "LEU " " HA " 1 0 0 1 22.72 1159 78 + 1160 41 48.001000 19.706000 -10.846000 78 L A 2 "LEU " " HB3" 1 0 0 1 25.33 1160 78 + 1161 41 47.894000 19.135000 -12.356000 78 L A 2 "LEU " " HB2" 1 0 0 1 25.33 1161 78 + 1162 41 48.136000 22.107000 -12.097000 78 L A 2 "LEU " " HG " 1 0 0 1 27.01 1162 78 + 1163 41 46.592000 21.932000 -14.013000 78 L A 2 "LEU " "HD11" 1 0 0 1 29.81 1163 78 + 1164 41 48.062000 20.972000 -14.303000 78 L A 2 "LEU " "HD12" 1 0 0 1 29.81 1164 78 + 1165 41 46.551000 20.163000 -13.823000 78 L A 2 "LEU " "HD13" 1 0 0 1 29.81 1165 78 + 1166 41 45.708000 22.172000 -11.787000 78 L A 2 "LEU " "HD21" 1 0 0 1 27.55 1166 78 + 1167 41 45.661000 20.396000 -11.683000 78 L A 2 "LEU " "HD22" 1 0 0 1 27.55 1167 78 + 1168 41 46.477000 21.341000 -10.414000 78 L A 2 "LEU " "HD23" 1 0 0 1 27.55 1168 78 + 1169 25 50.597000 19.388000 -14.112000 79 Q A 2 "GLN " " N " 7 0 0 1 20.86 1169 79 + 1170 3 51.378000 19.454000 -15.334000 79 Q A 2 "GLN " " CA " 6 0 0 1 19.89 1170 79 + 1171 2 50.440000 19.310000 -16.511000 79 Q A 2 "GLN " " C " 6 0 0 1 20.91 1171 79 + 1172 15 49.352000 18.762000 -16.277000 79 Q A 2 "GLN " " O " 8 0 0 1 18.92 1172 79 + 1173 3 52.394000 18.317000 -15.313000 79 Q A 2 "GLN " " CB " 6 0 0 1 22.63 1173 79 + 1174 3 53.506000 18.589000 -14.317000 79 Q A 2 "GLN " " CG " 6 0 0 1 29.11 1174 79 + 1175 2 54.229000 19.911000 -14.586000 79 Q A 2 "GLN " " CD " 6 0 0 1 34.41 1175 79 + 1176 15 54.900000 20.069000 -15.610000 79 Q A 2 "GLN " " OE1" 8 0 0 1 37.29 1176 79 + 1177 25 54.133000 20.889000 -13.687000 79 Q A 2 "GLN " " NE2" 7 0 0 1 35.28 1177 79 + 1178 43 50.137000 18.504000 -13.947000 79 Q A 2 "GLN " " H " 1 0 0 1 20.86 1178 79 + 1179 41 51.896000 20.411000 -15.390000 79 Q A 2 "GLN " " HA " 1 0 0 1 19.89 1179 79 + 1180 41 52.821000 18.193000 -16.308000 79 Q A 2 "GLN " " HB3" 1 0 0 1 22.63 1180 79 + 1181 41 51.891000 17.386000 -15.050000 79 Q A 2 "GLN " " HB2" 1 0 0 1 22.63 1181 79 + 1182 41 54.225000 17.771000 -14.345000 79 Q A 2 "GLN " " HG3" 1 0 0 1 29.11 1182 79 + 1183 41 53.094000 18.600000 -13.308000 79 Q A 2 "GLN " " HG2" 1 0 0 1 29.11 1183 79 + 1184 43 54.603000 21.769000 -13.846000 79 Q A 2 "GLN " "HE22" 1 0 0 1 35.28 1184 79 + 1185 43 53.591000 20.751000 -12.846000 79 Q A 2 "GLN " "HE21" 1 0 0 1 35.28 1185 79 + 1186 25 50.792000 19.697000 -17.765000 80 P A 2 "PRO " " N " 7 0 0 1 20.67 1186 80 + 1187 3 49.943000 19.572000 -18.947000 80 P A 2 "PRO " " CA " 6 0 0 1 18.68 1187 80 + 1188 2 49.290000 18.219000 -19.126000 80 P A 2 "PRO " " C " 6 0 0 1 16.92 1188 80 + 1189 15 48.126000 18.131000 -19.481000 80 P A 2 "PRO " " O " 8 0 0 1 20.1 1189 80 + 1190 3 50.854000 19.917000 -20.097000 80 P A 2 "PRO " " CB " 6 0 0 1 17.94 1190 80 + 1191 3 51.757000 20.933000 -19.465000 80 P A 2 "PRO " " CG " 6 0 0 1 17.04 1191 80 + 1192 3 52.081000 20.288000 -18.130000 80 P A 2 "PRO " " CD " 6 0 0 1 17.88 1192 80 + 1193 41 49.160000 20.328000 -18.890000 80 P A 2 "PRO " " HA " 1 0 0 1 18.68 1193 80 + 1194 41 50.271000 20.397000 -20.883000 80 P A 2 "PRO " " HB3" 1 0 0 1 17.94 1194 80 + 1195 41 51.439000 19.037000 -20.366000 80 P A 2 "PRO " " HB2" 1 0 0 1 17.94 1195 80 + 1196 41 51.197000 21.852000 -19.293000 80 P A 2 "PRO " " HG3" 1 0 0 1 17.04 1196 80 + 1197 41 52.670000 21.017000 -20.054000 80 P A 2 "PRO " " HG2" 1 0 0 1 17.04 1197 80 + 1198 41 52.809000 19.492000 -18.284000 80 P A 2 "PRO " " HD2" 1 0 0 1 17.88 1198 80 + 1199 41 52.335000 21.065000 -17.409000 80 P A 2 "PRO " " HD3" 1 0 0 1 17.88 1199 80 + 1200 25 49.961000 17.114000 -18.861000 81 E A 2 "GLU " " N " 7 0 0 1 21.16 1200 81 + 1201 3 49.359000 15.798000 -19.031000 81 E A 2 "GLU " " CA " 6 0 0 1 22.72 1201 81 + 1202 2 48.428000 15.364000 -17.904000 81 E A 2 "GLU " " C " 6 0 0 1 21.74 1202 81 + 1203 15 47.943000 14.241000 -17.937000 81 E A 2 "GLU " " O " 8 0 0 1 19.48 1203 81 + 1204 3 50.459000 14.744000 -19.214000 81 E A 2 "GLU " " CB " 6 0 0 1 24.49 1204 81 + 1205 3 51.320000 14.418000 -18.009000 81 E A 2 "GLU " " CG " 6 0 0 1 30.75 1205 81 + 1206 2 52.656000 15.144000 -17.931000 81 E A 2 "GLU " " CD " 6 0 0 1 37.51 1206 81 + 1207 15 52.737000 16.329000 -18.265000 81 E A 2 "GLU " " OE1" 8 0 0 1 38.55 1207 81 + 1208 18 53.636000 14.511000 -17.529000 81 E A 2 "GLU " " OE2" 8 -1 0 1 40.74 1208 81 + 1209 43 50.914000 17.169000 -18.532000 81 E A 2 "GLU " " H " 1 0 0 1 21.16 1209 81 + 1210 41 48.772000 15.822000 -19.949000 81 E A 2 "GLU " " HA " 1 0 0 1 22.72 1210 81 + 1211 41 51.102000 15.038000 -20.044000 81 E A 2 "GLU " " HB3" 1 0 0 1 24.49 1211 81 + 1212 41 50.014000 13.825000 -19.595000 81 E A 2 "GLU " " HB2" 1 0 0 1 24.49 1212 81 + 1213 41 51.492000 13.342000 -17.970000 81 E A 2 "GLU " " HG3" 1 0 0 1 30.75 1213 81 + 1214 41 50.752000 14.611000 -17.099000 81 E A 2 "GLU " " HG2" 1 0 0 1 30.75 1214 81 + 1215 25 48.178000 16.180000 -16.881000 82 D A 2 "ASP " " N " 7 0 0 1 21.43 1215 82 + 1216 3 47.238000 15.798000 -15.832000 82 D A 2 "ASP " " CA " 6 0 0 1 19.9 1216 82 + 1217 2 45.808000 16.176000 -16.173000 82 D A 2 "ASP " " C " 6 0 0 1 19.64 1217 82 + 1218 15 44.875000 15.738000 -15.490000 82 D A 2 "ASP " " O " 8 0 0 1 21.79 1218 82 + 1219 3 47.605000 16.449000 -14.482000 82 D A 2 "ASP " " CB " 6 0 0 1 18.78 1219 82 + 1220 2 48.958000 16.022000 -13.960000 82 D A 2 "ASP " " CG " 6 0 0 1 18.75 1220 82 + 1221 15 49.454000 14.958000 -14.341000 82 D A 2 "ASP " " OD1" 8 0 0 1 20.67 1221 82 + 1222 18 49.525000 16.762000 -13.168000 82 D A 2 "ASP " " OD2" 8 -1 0 1 17.23 1222 82 + 1223 43 48.641000 17.076000 -16.825000 82 D A 2 "ASP " " H " 1 0 0 1 21.43 1223 82 + 1224 41 47.284000 14.716000 -15.711000 82 D A 2 "ASP " " HA " 1 0 0 1 19.9 1224 82 + 1225 41 46.840000 16.208000 -13.744000 82 D A 2 "ASP " " HB3" 1 0 0 1 18.78 1225 82 + 1226 41 47.583000 17.534000 -14.586000 82 D A 2 "ASP " " HB2" 1 0 0 1 18.78 1226 82 + 1227 25 45.545000 16.975000 -17.210000 83 F A 2 "PHE " " N " 7 0 0 1 19.99 1227 83 + 1228 3 44.168000 17.306000 -17.517000 83 F A 2 "PHE " " CA " 6 0 0 1 22.58 1228 83 + 1229 2 43.470000 16.061000 -18.086000 83 F A 2 "PHE " " C " 6 0 0 1 23.64 1229 83 + 1230 15 44.066000 15.294000 -18.858000 83 F A 2 "PHE " " O " 8 0 0 1 23.92 1230 83 + 1231 3 44.187000 18.479000 -18.486000 83 F A 2 "PHE " " CB " 6 0 0 1 21.64 1231 83 + 1232 2 44.786000 19.736000 -17.851000 83 F A 2 "PHE " " CG " 6 0 0 1 24.98 1232 83 + 1233 2 44.014000 20.547000 -17.046000 83 F A 2 "PHE " " CD1" 6 0 0 1 25.65 1233 83 + 1234 2 46.106000 20.076000 -18.074000 83 F A 2 "PHE " " CD2" 6 0 0 1 24.85 1234 83 + 1235 2 44.558000 21.681000 -16.481000 83 F A 2 "PHE " " CE1" 6 0 0 1 26.02 1235 83 + 1236 2 46.643000 21.202000 -17.506000 83 F A 2 "PHE " " CE2" 6 0 0 1 25.75 1236 83 + 1237 2 45.869000 22.008000 -16.712000 83 F A 2 "PHE " " CZ " 6 0 0 1 26.79 1237 83 + 1238 43 46.302000 17.341000 -17.770000 83 F A 2 "PHE " " H " 1 0 0 1 19.99 1238 83 + 1239 41 43.662000 17.610000 -16.600000 83 F A 2 "PHE " " HA " 1 0 0 1 22.58 1239 83 + 1240 41 43.171000 18.690000 -18.820000 83 F A 2 "PHE " " HB3" 1 0 0 1 21.64 1240 83 + 1241 41 44.764000 18.209000 -19.370000 83 F A 2 "PHE " " HB2" 1 0 0 1 21.64 1241 83 + 1242 41 42.981000 20.294000 -16.857000 83 F A 2 "PHE " " HD1" 1 0 0 1 25.65 1242 83 + 1243 41 46.726000 19.452000 -18.701000 83 F A 2 "PHE " " HD2" 1 0 0 1 24.85 1243 83 + 1244 41 43.951000 22.316000 -15.853000 83 F A 2 "PHE " " HE1" 1 0 0 1 26.02 1244 83 + 1245 41 47.678000 21.456000 -17.684000 83 F A 2 "PHE " " HE2" 1 0 0 1 25.75 1245 83 + 1246 41 46.290000 22.899000 -16.269000 83 F A 2 "PHE " " HZ " 1 0 0 1 26.79 1246 83 + 1247 25 42.226000 15.830000 -17.660000 84 G A 2 "GLY " " N " 7 0 2 1 18.74 1247 84 + 1248 3 41.434000 14.678000 -18.044000 84 G A 2 "GLY " " CA " 6 0 2 1 17.98 1248 84 + 1249 2 40.392000 14.435000 -16.950000 84 G A 2 "GLY " " C " 6 0 2 1 20.72 1249 84 + 1250 15 40.108000 15.344000 -16.148000 84 G A 2 "GLY " " O " 8 0 2 1 18.19 1250 84 + 1251 43 41.779000 16.480000 -17.029000 84 G A 2 "GLY " " H " 1 0 2 1 18.74 1251 84 + 1252 41 42.081000 13.805000 -18.129000 84 G A 2 "GLY " " HA3" 1 0 2 1 17.98 1252 84 + 1253 41 40.928000 14.883000 -18.988000 84 G A 2 "GLY " " HA2" 1 0 2 1 17.98 1253 84 + 1254 25 39.752000 13.275000 -16.923000 85 S A 2 "SER " " N " 7 0 2 1 19.26 1254 85 + 1255 3 38.772000 12.941000 -15.907000 85 S A 2 "SER " " CA " 6 0 2 1 16.22 1255 85 + 1256 2 39.395000 11.998000 -14.912000 85 S A 2 "SER " " C " 6 0 2 1 16.49 1256 85 + 1257 15 40.375000 11.281000 -15.167000 85 S A 2 "SER " " O " 8 0 2 1 15.27 1257 85 + 1258 3 37.589000 12.270000 -16.504000 85 S A 2 "SER " " CB " 6 0 2 1 16.67 1258 85 + 1259 16 37.015000 13.093000 -17.485000 85 S A 2 "SER " " OG " 8 0 2 1 22.39 1259 85 + 1260 43 39.939000 12.579000 -17.630000 85 S A 2 "SER " " H " 1 0 2 1 19.26 1260 85 + 1261 41 38.454000 13.850000 -15.396000 85 S A 2 "SER " " HA " 1 0 2 1 16.22 1261 85 + 1262 41 36.854000 12.068000 -15.724000 85 S A 2 "SER " " HB3" 1 0 2 1 16.67 1262 85 + 1263 41 37.896000 11.327000 -16.956000 85 S A 2 "SER " " HB2" 1 0 2 1 16.67 1263 85 + 1264 42 36.740000 13.922000 -17.087000 85 S A 2 "SER " " HG " 1 0 2 1 22.39 1264 85 + 1265 25 38.843000 12.045000 -13.729000 86 Y A 2 "TYR " " N " 7 0 2 1 13.67 1265 86 + 1266 3 39.315000 11.279000 -12.597000 86 Y A 2 "TYR " " CA " 6 0 2 1 13.85 1266 86 + 1267 2 38.079000 10.637000 -11.949000 86 Y A 2 "TYR " " C " 6 0 2 1 15.29 1267 86 + 1268 15 36.997000 11.262000 -11.875000 86 Y A 2 "TYR " " O " 8 0 2 1 11.89 1268 86 + 1269 3 40.017000 12.201000 -11.586000 86 Y A 2 "TYR " " CB " 6 0 2 1 16.31 1269 86 + 1270 2 41.354000 12.735000 -12.087000 86 Y A 2 "TYR " " CG " 6 0 2 1 14.93 1270 86 + 1271 2 41.430000 13.890000 -12.867000 86 Y A 2 "TYR " " CD1" 6 0 2 1 15.53 1271 86 + 1272 2 42.486000 12.008000 -11.780000 86 Y A 2 "TYR " " CD2" 6 0 2 1 15.95 1272 86 + 1273 2 42.659000 14.320000 -13.360000 86 Y A 2 "TYR " " CE1" 6 0 2 1 16.19 1273 86 + 1274 2 43.709000 12.432000 -12.258000 86 Y A 2 "TYR " " CE2" 6 0 2 1 16.73 1274 86 + 1275 2 43.784000 13.571000 -13.041000 86 Y A 2 "TYR " " CZ " 6 0 2 1 17.54 1275 86 + 1276 16 45.033000 13.928000 -13.493000 86 Y A 2 "TYR " " OH " 8 0 2 1 18.46 1276 86 + 1277 43 38.043000 12.640000 -13.568000 86 Y A 2 "TYR " " H " 1 0 2 1 13.67 1277 86 + 1278 41 40.003000 10.504000 -12.934000 86 Y A 2 "TYR " " HA " 1 0 2 1 13.85 1278 86 + 1279 41 40.170000 11.663000 -10.651000 86 Y A 2 "TYR " " HB3" 1 0 2 1 16.31 1279 86 + 1280 41 39.361000 13.037000 -11.343000 86 Y A 2 "TYR " " HB2" 1 0 2 1 16.31 1280 86 + 1281 41 40.535000 14.452000 -13.089000 86 Y A 2 "TYR " " HD1" 1 0 2 1 15.53 1281 86 + 1282 41 42.408000 11.119000 -11.172000 86 Y A 2 "TYR " " HD2" 1 0 2 1 15.95 1282 86 + 1283 41 42.715000 15.210000 -13.969000 86 Y A 2 "TYR " " HE1" 1 0 2 1 16.19 1283 86 + 1284 41 44.604000 11.876000 -12.021000 86 Y A 2 "TYR " " HE2" 1 0 2 1 16.73 1284 86 + 1285 42 44.968000 14.734000 -14.010000 86 Y A 2 "TYR " " HH " 1 0 2 1 18.46 1285 86 + 1286 25 38.239000 9.397000 -11.508000 87 Y A 2 "TYR " " N " 7 0 2 1 13.15 1286 87 + 1287 3 37.171000 8.582000 -10.940000 87 Y A 2 "TYR " " CA " 6 0 2 1 15.32 1287 87 + 1288 2 37.646000 7.865000 -9.689000 87 Y A 2 "TYR " " C " 6 0 2 1 15.89 1288 87 + 1289 15 38.809000 7.426000 -9.670000 87 Y A 2 "TYR " " O " 8 0 2 1 15.83 1289 87 + 1290 3 36.684000 7.505000 -11.918000 87 Y A 2 "TYR " " CB " 6 0 2 1 12.36 1290 87 + 1291 2 36.002000 8.081000 -13.131000 87 Y A 2 "TYR " " CG " 6 0 2 1 14.56 1291 87 + 1292 2 34.654000 8.376000 -13.060000 87 Y A 2 "TYR " " CD1" 6 0 2 1 14.48 1292 87 + 1293 2 36.744000 8.332000 -14.277000 87 Y A 2 "TYR " " CD2" 6 0 2 1 15.31 1293 87 + 1294 2 34.026000 8.947000 -14.146000 87 Y A 2 "TYR " " CE1" 6 0 2 1 16.6 1294 87 + 1295 2 36.125000 8.912000 -15.369000 87 Y A 2 "TYR " " CE2" 6 0 2 1 17.03 1295 87 + 1296 2 34.768000 9.214000 -15.294000 87 Y A 2 "TYR " " CZ " 6 0 2 1 18.15 1296 87 + 1297 16 34.134000 9.799000 -16.370000 87 Y A 2 "TYR " " OH " 8 0 2 1 19.98 1297 87 + 1298 43 39.147000 8.958000 -11.554000 87 Y A 2 "TYR " " H " 1 0 2 1 13.15 1298 87 + 1299 41 36.333000 9.229000 -10.680000 87 Y A 2 "TYR " " HA " 1 0 2 1 15.32 1299 87 + 1300 41 35.999000 6.831000 -11.403000 87 Y A 2 "TYR " " HB3" 1 0 2 1 12.36 1300 87 + 1301 41 37.529000 6.894000 -12.234000 87 Y A 2 "TYR " " HB2" 1 0 2 1 12.36 1301 87 + 1302 41 34.101000 8.159000 -12.158000 87 Y A 2 "TYR " " HD1" 1 0 2 1 14.48 1302 87 + 1303 41 37.792000 8.075000 -14.309000 87 Y A 2 "TYR " " HD2" 1 0 2 1 15.31 1303 87 + 1304 41 32.973000 9.181000 -14.099000 87 Y A 2 "TYR " " HE1" 1 0 2 1 16.6 1304 87 + 1305 41 36.694000 9.124000 -16.262000 87 Y A 2 "TYR " " HE2" 1 0 2 1 17.03 1305 87 + 1306 42 33.240000 10.044000 -16.121000 87 Y A 2 "TYR " " HH " 1 0 2 1 19.98 1306 87 + 1307 25 36.802000 7.700000 -8.669000 88 C A 2 "CYS " " N " 7 0 2 1 13.37 1307 88 + 1308 3 37.168000 6.888000 -7.524000 88 C A 2 "CYS " " CA " 6 0 2 1 13.51 1308 88 + 1309 2 36.285000 5.661000 -7.609000 88 C A 2 "CYS " " C " 6 0 2 1 10.82 1309 88 + 1310 15 35.213000 5.682000 -8.221000 88 C A 2 "CYS " " O " 8 0 2 1 10.64 1310 88 + 1311 3 36.918000 7.556000 -6.150000 88 C A 2 "CYS " " CB " 6 0 2 1 15.02 1311 88 + 1312 49 35.177000 8.040000 -5.867000 88 C A 2 "CYS " " SG " 16 0 2 1 16.79 1312 88 + 1313 43 35.895000 8.143000 -8.688000 88 C A 2 "CYS " " H " 1 0 2 1 13.37 1313 88 + 1314 41 38.214000 6.593000 -7.603000 88 C A 2 "CYS " " HA " 1 0 2 1 13.51 1314 88 + 1315 41 37.557000 8.433000 -6.053000 88 C A 2 "CYS " " HB3" 1 0 2 1 15.02 1315 88 + 1316 41 37.239000 6.881000 -5.356000 88 C A 2 "CYS " " HB2" 1 0 2 1 15.02 1316 88 + 1317 25 36.770000 4.575000 -7.037000 89 Q A 2 "GLN " " N " 7 0 2 1 13.34 1317 89 + 1318 3 36.045000 3.315000 -7.018000 89 Q A 2 "GLN " " CA " 6 0 2 1 12.37 1318 89 + 1319 2 36.289000 2.622000 -5.655000 89 Q A 2 "GLN " " C " 6 0 2 1 12.55 1319 89 + 1320 15 37.449000 2.588000 -5.198000 89 Q A 2 "GLN " " O " 8 0 2 1 13.1 1320 89 + 1321 3 36.536000 2.370000 -8.126000 89 Q A 2 "GLN " " CB " 6 0 2 1 12.68 1321 89 + 1322 3 35.683000 1.098000 -8.212000 89 Q A 2 "GLN " " CG " 6 0 2 1 12.35 1322 89 + 1323 2 36.367000 -0.029000 -8.966000 89 Q A 2 "GLN " " CD " 6 0 2 1 18.13 1323 89 + 1324 15 37.463000 0.119000 -9.507000 89 Q A 2 "GLN " " OE1" 8 0 2 1 17.4 1324 89 + 1325 25 35.739000 -1.199000 -9.049000 89 Q A 2 "GLN " " NE2" 7 0 2 1 19.4 1325 89 + 1326 43 37.676000 4.601000 -6.591000 89 Q A 2 "GLN " " H " 1 0 2 1 13.34 1326 89 + 1327 41 34.979000 3.505000 -7.146000 89 Q A 2 "GLN " " HA " 1 0 2 1 12.37 1327 89 + 1328 41 37.574000 2.098000 -7.937000 89 Q A 2 "GLN " " HB3" 1 0 2 1 12.68 1328 89 + 1329 41 36.510000 2.890000 -9.084000 89 Q A 2 "GLN " " HB2" 1 0 2 1 12.68 1329 89 + 1330 41 34.733000 1.331000 -8.693000 89 Q A 2 "GLN " " HG3" 1 0 2 1 12.35 1330 89 + 1331 41 35.433000 0.761000 -7.206000 89 Q A 2 "GLN " " HG2" 1 0 2 1 12.35 1331 89 + 1332 43 36.168000 -1.968000 -9.544000 89 Q A 2 "GLN " "HE22" 1 0 2 1 19.4 1332 89 + 1333 43 34.834000 -1.318000 -8.617000 89 Q A 2 "GLN " "HE21" 1 0 2 1 19.4 1333 89 + 1334 25 35.277000 1.987000 -5.024000 90 H A 2 "HIS " " N " 7 0 2 1 9.66 1334 90 + 1335 3 35.541000 1.301000 -3.759000 90 H A 2 "HIS " " CA " 6 0 2 1 10.36 1335 90 + 1336 2 35.625000 -0.207000 -4.036000 90 H A 2 "HIS " " C " 6 0 2 1 11.31 1336 90 + 1337 15 34.995000 -0.702000 -4.987000 90 H A 2 "HIS " " O " 8 0 2 1 11.36 1337 90 + 1338 3 34.416000 1.589000 -2.688000 90 H A 2 "HIS " " CB " 6 0 2 1 10.1 1338 90 + 1339 2 33.073000 0.850000 -2.790000 90 H A 2 "HIS " " CG " 6 0 2 1 12.67 1339 90 + 1340 25 32.886000 -0.423000 -2.272000 90 H A 2 "HIS " " ND1" 7 0 2 1 14.26 1340 90 + 1341 2 31.914000 1.179000 -3.383000 90 H A 2 "HIS " " CD2" 6 0 2 1 9.23 1341 90 + 1342 2 31.669000 -0.785000 -2.581000 90 H A 2 "HIS " " CE1" 6 0 2 1 11.68 1342 90 + 1343 25 31.078000 0.174000 -3.247000 90 H A 2 "HIS " " NE2" 7 0 2 1 15.43 1343 90 + 1344 43 34.351000 1.989000 -5.426000 90 H A 2 "HIS " " H " 1 0 2 1 9.66 1344 90 + 1345 41 36.499000 1.642000 -3.366000 90 H A 2 "HIS " " HA " 1 0 2 1 10.36 1345 90 + 1346 41 34.229000 2.662000 -2.650000 90 H A 2 "HIS " " HB3" 1 0 2 1 10.1 1346 90 + 1347 41 34.829000 1.439000 -1.690000 90 H A 2 "HIS " " HB2" 1 0 2 1 10.1 1347 90 + 1348 41 31.813000 2.079000 -3.830000 90 H A 2 "HIS " " HD2" 1 0 2 1 9.23 1348 90 + 1349 41 31.326000 -1.693000 -2.302000 90 H A 2 "HIS " " HE1" 1 0 2 1 11.68 1349 90 + 1350 43 30.083000 0.240000 -3.661000 90 H A 2 "HIS " " HE2" 1 0 2 1 15.43 1350 90 + 1351 25 36.284000 -0.951000 -3.143000 91 F A 2 "PHE " " N " 7 0 0 1 9.91 1351 91 + 1352 3 36.400000 -2.398000 -3.250000 91 F A 2 "PHE " " CA " 6 0 0 1 12.51 1352 91 + 1353 2 36.005000 -3.111000 -1.936000 91 F A 2 "PHE " " C " 6 0 0 1 14.83 1353 91 + 1354 15 36.598000 -4.132000 -1.560000 91 F A 2 "PHE " " O " 8 0 0 1 10.52 1354 91 + 1355 3 37.854000 -2.755000 -3.627000 91 F A 2 "PHE " " CB " 6 0 0 1 13.75 1355 91 + 1356 2 38.199000 -2.498000 -5.090000 91 F A 2 "PHE " " CG " 6 0 0 1 14.48 1356 91 + 1357 2 38.637000 -1.255000 -5.522000 91 F A 2 "PHE " " CD1" 6 0 0 1 14.79 1357 91 + 1358 2 38.115000 -3.541000 -5.984000 91 F A 2 "PHE " " CD2" 6 0 0 1 14.07 1358 91 + 1359 2 38.982000 -1.064000 -6.850000 91 F A 2 "PHE " " CE1" 6 0 0 1 16.35 1359 91 + 1360 2 38.460000 -3.346000 -7.303000 91 F A 2 "PHE " " CE2" 6 0 0 1 15.81 1360 91 + 1361 2 38.898000 -2.116000 -7.746000 91 F A 2 "PHE " " CZ " 6 0 0 1 14.87 1361 91 + 1362 43 36.730000 -0.512000 -2.350000 91 F A 2 "PHE " " H " 1 0 0 1 9.91 1362 91 + 1363 41 35.739000 -2.743000 -4.045000 91 F A 2 "PHE " " HA " 1 0 0 1 12.51 1363 91 + 1364 41 38.042000 -3.802000 -3.390000 91 F A 2 "PHE " " HB3" 1 0 0 1 13.75 1364 91 + 1365 41 38.540000 -2.196000 -2.990000 91 F A 2 "PHE " " HB2" 1 0 0 1 13.75 1365 91 + 1366 41 38.709000 -0.435000 -4.823000 91 F A 2 "PHE " " HD1" 1 0 0 1 14.79 1366 91 + 1367 41 37.779000 -4.512000 -5.651000 91 F A 2 "PHE " " HD2" 1 0 0 1 14.07 1367 91 + 1368 41 39.317000 -0.094000 -7.187000 91 F A 2 "PHE " " HE1" 1 0 0 1 16.35 1368 91 + 1369 41 38.389000 -4.163000 -8.006000 91 F A 2 "PHE " " HE2" 1 0 0 1 15.81 1369 91 + 1370 41 39.174000 -1.968000 -8.780000 91 F A 2 "PHE " " HZ " 1 0 0 1 14.87 1370 91 + 1371 25 34.975000 -2.625000 -1.231000 92 W A 2 "TRP " " N " 7 0 0 1 12.83 1371 92 + 1372 3 34.588000 -3.248000 0.032000 92 W A 2 "TRP " " CA " 6 0 0 1 13.64 1372 92 + 1373 2 33.392000 -4.122000 -0.328000 92 W A 2 "TRP " " C " 6 0 0 1 12.38 1373 92 + 1374 15 32.313000 -3.612000 -0.661000 92 W A 2 "TRP " " O " 8 0 0 1 12.61 1374 92 + 1375 3 34.196000 -2.197000 1.072000 92 W A 2 "TRP " " CB " 6 0 0 1 14.42 1375 92 + 1376 2 33.865000 -2.861000 2.409000 92 W A 2 "TRP " " CG " 6 0 0 1 15.78 1376 92 + 1377 2 32.575000 -2.895000 2.876000 92 W A 2 "TRP " " CD1" 6 0 0 1 16.68 1377 92 + 1378 2 34.753000 -3.495000 3.256000 92 W A 2 "TRP " " CD2" 6 0 0 1 15.65 1378 92 + 1379 25 32.639000 -3.548000 4.017000 92 W A 2 "TRP " " NE1" 7 0 0 1 16.81 1379 92 + 1380 2 33.902000 -3.920000 4.276000 92 W A 2 "TRP " " CE2" 6 0 0 1 16.56 1380 92 + 1381 2 36.112000 -3.766000 3.319000 92 W A 2 "TRP " " CE3" 6 0 0 1 14.23 1381 92 + 1382 2 34.397000 -4.616000 5.367000 92 W A 2 "TRP " " CZ2" 6 0 0 1 13.14 1382 92 + 1383 2 36.604000 -4.459000 4.408000 92 W A 2 "TRP " " CZ3" 6 0 0 1 16.62 1383 92 + 1384 2 35.762000 -4.884000 5.428000 92 W A 2 "TRP " " CH2" 6 0 0 1 14.42 1384 92 + 1385 43 34.462000 -1.824000 -1.572000 92 W A 2 "TRP " " H " 1 0 0 1 12.83 1385 92 + 1386 41 35.403000 -3.865000 0.411000 92 W A 2 "TRP " " HA " 1 0 0 1 13.64 1386 92 + 1387 41 33.327000 -1.642000 0.718000 92 W A 2 "TRP " " HB3" 1 0 0 1 14.42 1387 92 + 1388 41 35.020000 -1.497000 1.209000 92 W A 2 "TRP " " HB2" 1 0 0 1 14.42 1388 92 + 1389 41 31.782000 -2.434000 2.306000 92 W A 2 "TRP " " HD1" 1 0 0 1 16.68 1389 92 + 1390 43 31.800000 -3.702000 4.558000 92 W A 2 "TRP " " HE1" 1 0 0 1 16.81 1390 92 + 1391 41 36.766000 -3.436000 2.525000 92 W A 2 "TRP " " HE3" 1 0 0 1 14.23 1391 92 + 1392 41 33.727000 -4.940000 6.150000 92 W A 2 "TRP " " HZ2" 1 0 0 1 13.14 1392 92 + 1393 41 37.659000 -4.679000 4.476000 92 W A 2 "TRP " " HZ3" 1 0 0 1 16.62 1393 92 + 1394 41 36.169000 -5.424000 6.270000 92 W A 2 "TRP " " HH2" 1 0 0 1 14.42 1394 92 + 1395 25 33.613000 -5.441000 -0.246000 93 S A 2 "SER " " N " 7 0 0 1 11.08 1395 93 + 1396 3 32.671000 -6.448000 -0.662000 93 S A 2 "SER " " CA " 6 0 0 1 12.18 1396 93 + 1397 2 32.116000 -6.174000 -2.056000 93 S A 2 "SER " " C " 6 0 0 1 12.93 1397 93 + 1398 15 32.818000 -5.561000 -2.881000 93 S A 2 "SER " " O " 8 0 0 1 17 1398 93 + 1399 3 31.596000 -6.502000 0.427000 93 S A 2 "SER " " CB " 6 0 0 1 14.32 1399 93 + 1400 16 30.814000 -7.660000 0.237000 93 S A 2 "SER " " OG " 8 0 0 1 17.58 1400 93 + 1401 43 34.487000 -5.784000 0.127000 93 S A 2 "SER " " H " 1 0 0 1 11.08 1401 93 + 1402 41 33.185000 -7.409000 -0.682000 93 S A 2 "SER " " HA " 1 0 0 1 12.18 1402 93 + 1403 41 30.961000 -5.619000 0.354000 93 S A 2 "SER " " HB3" 1 0 0 1 14.32 1403 93 + 1404 41 32.073000 -6.543000 1.406000 93 S A 2 "SER " " HB2" 1 0 0 1 14.32 1404 93 + 1405 42 30.136000 -7.704000 0.915000 93 S A 2 "SER " " HG " 1 0 0 1 17.58 1405 93 + 1406 25 30.898000 -6.583000 -2.384000 94 T A 2 "THR " " N " 7 0 0 1 12.42 1406 94 + 1407 3 30.324000 -6.341000 -3.696000 94 T A 2 "THR " " CA " 6 0 0 1 17.88 1407 94 + 1408 2 28.883000 -5.856000 -3.505000 94 T A 2 "THR " " C " 6 0 0 1 18.49 1408 94 + 1409 15 28.318000 -6.113000 -2.442000 94 T A 2 "THR " " O " 8 0 0 1 16.85 1409 94 + 1410 3 30.345000 -7.628000 -4.610000 94 T A 2 "THR " " CB " 6 0 0 1 18.13 1410 94 + 1411 16 29.720000 -8.697000 -3.904000 94 T A 2 "THR " " OG1" 8 0 0 1 24.31 1411 94 + 1412 3 31.765000 -8.021000 -5.027000 94 T A 2 "THR " " CG2" 6 0 0 1 20.85 1412 94 + 1413 43 30.334000 -7.082000 -1.711000 94 T A 2 "THR " " H " 1 0 0 1 12.42 1413 94 + 1414 41 30.895000 -5.554000 -4.188000 94 T A 2 "THR " " HA " 1 0 0 1 17.88 1414 94 + 1415 41 29.765000 -7.422000 -5.510000 94 T A 2 "THR " " HB " 1 0 0 1 18.13 1415 94 + 1416 42 29.726000 -9.487000 -4.449000 94 T A 2 "THR " " HG1" 1 0 0 1 24.31 1416 94 + 1417 41 31.727000 -8.912000 -5.654000 94 T A 2 "THR " "HG21" 1 0 0 1 20.85 1417 94 + 1418 41 32.220000 -7.203000 -5.586000 94 T A 2 "THR " "HG22" 1 0 0 1 20.85 1418 94 + 1419 41 32.361000 -8.229000 -4.138000 94 T A 2 "THR " "HG23" 1 0 0 1 20.85 1419 94 + 1420 25 28.206000 -5.134000 -4.404000 95 P A 2 "PRO " " N " 7 0 0 1 19.73 1420 95 + 1421 3 28.733000 -4.610000 -5.654000 95 P A 2 "PRO " " CA " 6 0 0 1 17.6 1421 95 + 1422 2 29.727000 -3.487000 -5.464000 95 P A 2 "PRO " " C " 6 0 0 1 17.28 1422 95 + 1423 15 29.634000 -2.740000 -4.485000 95 P A 2 "PRO " " O " 8 0 0 1 17.88 1423 95 + 1424 3 27.508000 -4.183000 -6.397000 95 P A 2 "PRO " " CB " 6 0 0 1 20.09 1424 95 + 1425 3 26.656000 -3.650000 -5.267000 95 P A 2 "PRO " " CG " 6 0 0 1 19.84 1425 95 + 1426 3 26.838000 -4.663000 -4.175000 95 P A 2 "PRO " " CD " 6 0 0 1 17.93 1426 95 + 1427 41 29.215000 -5.420000 -6.202000 95 P A 2 "PRO " " HA " 1 0 0 1 17.6 1427 95 + 1428 41 27.025000 -5.062000 -6.824000 95 P A 2 "PRO " " HB3" 1 0 0 1 20.09 1428 95 + 1429 41 27.765000 -3.363000 -7.068000 95 P A 2 "PRO " " HB2" 1 0 0 1 20.09 1429 95 + 1430 41 25.611000 -3.639000 -5.578000 95 P A 2 "PRO " " HG3" 1 0 0 1 19.84 1430 95 + 1431 41 27.054000 -2.690000 -4.938000 95 P A 2 "PRO " " HG2" 1 0 0 1 19.84 1431 95 + 1432 41 26.788000 -4.162000 -3.208000 95 P A 2 "PRO " " HD2" 1 0 0 1 17.93 1432 95 + 1433 41 26.143000 -5.488000 -4.331000 95 P A 2 "PRO " " HD3" 1 0 0 1 17.93 1433 95 + 1434 25 30.705000 -3.377000 -6.370000 96 R A 2 "ARG " " N " 7 0 0 1 16.51 1434 96 + 1435 3 31.615000 -2.235000 -6.369000 96 R A 2 "ARG " " CA " 6 0 0 1 15.6 1435 96 + 1436 2 30.924000 -1.065000 -7.064000 96 R A 2 "ARG " " C " 6 0 0 1 14.38 1436 96 + 1437 15 30.040000 -1.298000 -7.887000 96 R A 2 "ARG " " O " 8 0 0 1 12.49 1437 96 + 1438 3 32.892000 -2.535000 -7.123000 96 R A 2 "ARG " " CB " 6 0 0 1 13.13 1438 96 + 1439 3 33.863000 -3.383000 -6.337000 96 R A 2 "ARG " " CG " 6 0 0 1 14.12 1439 96 + 1440 3 33.463000 -4.858000 -6.281000 96 R A 2 "ARG " " CD " 6 0 0 1 15.02 1440 96 + 1441 25 34.500000 -5.631000 -5.616000 96 R A 2 "ARG " " NE " 7 0 0 1 14.62 1441 96 + 1442 2 35.581000 -6.057000 -6.297000 96 R A 2 "ARG " " CZ " 6 0 0 1 13.4 1442 96 + 1443 25 35.796000 -5.711000 -7.573000 96 R A 2 "ARG " " NH1" 7 0 0 1 12.29 1443 96 + 1444 31 36.507000 -6.761000 -5.663000 96 R A 2 "ARG " " NH2" 7 1 0 1 11.8 1444 96 + 1445 43 30.825000 -4.092000 -7.073000 96 R A 2 "ARG " " H " 1 0 0 1 16.51 1445 96 + 1446 41 31.854000 -1.960000 -5.342000 96 R A 2 "ARG " " HA " 1 0 0 1 15.6 1446 96 + 1447 41 33.374000 -1.599000 -7.404000 96 R A 2 "ARG " " HB3" 1 0 0 1 13.13 1447 96 + 1448 41 32.650000 -3.036000 -8.060000 96 R A 2 "ARG " " HB2" 1 0 0 1 13.13 1448 96 + 1449 41 33.947000 -2.992000 -5.323000 96 R A 2 "ARG " " HG3" 1 0 0 1 14.12 1449 96 + 1450 41 34.858000 -3.294000 -6.774000 96 R A 2 "ARG " " HG2" 1 0 0 1 14.12 1450 96 + 1451 41 33.323000 -5.235000 -7.294000 96 R A 2 "ARG " " HD3" 1 0 0 1 15.02 1451 96 + 1452 41 32.526000 -4.960000 -5.733000 96 R A 2 "ARG " " HD2" 1 0 0 1 15.02 1452 96 + 1453 43 34.404000 -5.848000 -4.634000 96 R A 2 "ARG " " HE " 1 0 0 1 14.62 1453 96 + 1454 43 36.617000 -6.047000 -8.056000 96 R A 2 "ARG " "HH12" 1 0 0 1 12.29 1454 96 + 1455 43 35.137000 -5.114000 -8.052000 96 R A 2 "ARG " "HH11" 1 0 0 1 12.29 1455 96 + 1456 44 37.323000 -7.087000 -6.161000 96 R A 2 "ARG " "HH22" 1 0 0 1 11.8 1456 96 + 1457 44 36.397000 -6.972000 -4.681000 96 R A 2 "ARG " "HH21" 1 0 0 1 11.8 1457 96 + 1458 25 31.205000 0.194000 -6.726000 97 T A 2 "THR " " N " 7 0 0 1 13.54 1458 97 + 1459 3 30.623000 1.324000 -7.439000 97 T A 2 "THR " " CA " 6 0 0 1 14.54 1459 97 + 1460 2 31.735000 2.341000 -7.674000 97 T A 2 "THR " " C " 6 0 0 1 11.63 1460 97 + 1461 15 32.801000 2.238000 -7.053000 97 T A 2 "THR " " O " 8 0 0 1 12.31 1461 97 + 1462 3 29.462000 2.028000 -6.641000 97 T A 2 "THR " " CB " 6 0 0 1 12.67 1462 97 + 1463 16 29.994000 2.482000 -5.392000 97 T A 2 "THR " " OG1" 8 0 0 1 14.77 1463 97 + 1464 3 28.285000 1.101000 -6.420000 97 T A 2 "THR " " CG2" 6 0 0 1 13.14 1464 97 + 1465 43 31.835000 0.382000 -5.959000 97 T A 2 "THR " " H " 1 0 0 1 13.54 1465 97 + 1466 41 30.241000 0.982000 -8.401000 97 T A 2 "THR " " HA " 1 0 0 1 14.54 1466 97 + 1467 41 29.122000 2.893000 -7.210000 97 T A 2 "THR " " HB " 1 0 0 1 12.67 1467 97 + 1468 42 29.274000 2.652000 -4.780000 97 T A 2 "THR " " HG1" 1 0 0 1 14.77 1468 97 + 1469 41 27.507000 1.626000 -5.866000 97 T A 2 "THR " "HG21" 1 0 0 1 13.14 1469 97 + 1470 41 27.890000 0.779000 -7.383000 97 T A 2 "THR " "HG22" 1 0 0 1 13.14 1470 97 + 1471 41 28.610000 0.230000 -5.851000 97 T A 2 "THR " "HG23" 1 0 0 1 13.14 1471 97 + 1472 25 31.452000 3.293000 -8.569000 98 F A 2 "PHE " " N " 7 0 0 1 12.86 1472 98 + 1473 3 32.344000 4.385000 -8.926000 98 F A 2 "PHE " " CA " 6 0 0 1 14.05 1473 98 + 1474 2 31.744000 5.710000 -8.486000 98 F A 2 "PHE " " C " 6 0 0 1 13.23 1474 98 + 1475 15 30.514000 5.869000 -8.472000 98 F A 2 "PHE " " O " 8 0 0 1 14.2 1475 98 + 1476 3 32.544000 4.479000 -10.455000 98 F A 2 "PHE " " CB " 6 0 0 1 12.75 1476 98 + 1477 2 33.402000 3.376000 -11.039000 98 F A 2 "PHE " " CG " 6 0 0 1 13.11 1477 98 + 1478 2 32.801000 2.209000 -11.465000 98 F A 2 "PHE " " CD1" 6 0 0 1 13.4 1478 98 + 1479 2 34.767000 3.552000 -11.133000 98 F A 2 "PHE " " CD2" 6 0 0 1 12.68 1479 98 + 1480 2 33.572000 1.198000 -11.999000 98 F A 2 "PHE " " CE1" 6 0 0 1 13.55 1480 98 + 1481 2 35.530000 2.534000 -11.668000 98 F A 2 "PHE " " CE2" 6 0 0 1 13.43 1481 98 + 1482 2 34.936000 1.363000 -12.095000 98 F A 2 "PHE " " CZ " 6 0 0 1 11.05 1482 98 + 1483 43 30.565000 3.285000 -9.051000 98 F A 2 "PHE " " H " 1 0 0 1 12.86 1483 98 + 1484 41 33.309000 4.242000 -8.440000 98 F A 2 "PHE " " HA " 1 0 0 1 14.05 1484 98 + 1485 41 32.981000 5.446000 -10.703000 98 F A 2 "PHE " " HB3" 1 0 0 1 12.75 1485 98 + 1486 41 31.571000 4.479000 -10.947000 98 F A 2 "PHE " " HB2" 1 0 0 1 12.75 1486 98 + 1487 41 31.731000 2.090000 -11.380000 98 F A 2 "PHE " " HD1" 1 0 0 1 13.4 1487 98 + 1488 41 35.218000 4.472000 -10.791000 98 F A 2 "PHE " " HD2" 1 0 0 1 12.68 1488 98 + 1489 41 33.106000 0.285000 -12.338000 98 F A 2 "PHE " " HE1" 1 0 0 1 13.55 1489 98 + 1490 41 36.600000 2.650000 -11.755000 98 F A 2 "PHE " " HE2" 1 0 0 1 13.43 1490 98 + 1491 41 35.548000 0.574000 -12.506000 98 F A 2 "PHE " " HZ " 1 0 0 1 11.05 1491 98 + 1492 25 32.617000 6.680000 -8.270000 99 G A 2 "GLY " " N " 7 0 0 1 11.97 1492 99 + 1493 3 32.220000 8.052000 -8.032000 99 G A 2 "GLY " " CA " 6 0 0 1 14.2 1493 99 + 1494 2 31.755000 8.626000 -9.372000 99 G A 2 "GLY " " C " 6 0 0 1 15.53 1494 99 + 1495 15 32.049000 8.040000 -10.426000 99 G A 2 "GLY " " O " 8 0 0 1 16.17 1495 99 + 1496 43 33.606000 6.477000 -8.267000 99 G A 2 "GLY " " H " 1 0 0 1 11.97 1496 99 + 1497 41 33.078000 8.620000 -7.672000 99 G A 2 "GLY " " HA3" 1 0 0 1 14.2 1497 99 + 1498 41 31.393000 8.072000 -7.322000 99 G A 2 "GLY " " HA2" 1 0 0 1 14.2 1498 99 + 1499 25 31.072000 9.772000 -9.401000 100 G A 2 "GLY " " N " 7 0 0 1 12.64 1499 100 + 1500 3 30.534000 10.320000 -10.627000 100 G A 2 "GLY " " CA " 6 0 0 1 14.54 1500 100 + 1501 2 31.594000 10.965000 -11.546000 100 G A 2 "GLY " " C " 6 0 0 1 14.22 1501 100 + 1502 15 31.238000 11.338000 -12.674000 100 G A 2 "GLY " " O " 8 0 0 1 16.64 1502 100 + 1503 43 30.915000 10.288000 -8.547000 100 G A 2 "GLY " " H " 1 0 0 1 12.64 1503 100 + 1504 41 29.767000 11.057000 -10.388000 100 G A 2 "GLY " " HA3" 1 0 0 1 14.54 1504 100 + 1505 41 30.010000 9.536000 -11.174000 100 G A 2 "GLY " " HA2" 1 0 0 1 14.54 1505 100 + 1506 25 32.862000 11.154000 -11.151000 101 G A 2 "GLY " " N " 7 0 0 1 11.09 1506 101 + 1507 3 33.832000 11.728000 -12.066000 101 G A 2 "GLY " " CA " 6 0 0 1 13.32 1507 101 + 1508 2 34.061000 13.214000 -11.843000 101 G A 2 "GLY " " C " 6 0 0 1 16.33 1508 101 + 1509 15 33.152000 13.961000 -11.457000 101 G A 2 "GLY " " O " 8 0 0 1 18.02 1509 101 + 1510 43 33.143000 10.897000 -10.216000 101 G A 2 "GLY " " H " 1 0 0 1 11.09 1510 101 + 1511 41 33.504000 11.562000 -13.092000 101 G A 2 "GLY " " HA3" 1 0 0 1 13.32 1511 101 + 1512 41 34.779000 11.197000 -11.969000 101 G A 2 "GLY " " HA2" 1 0 0 1 13.32 1512 101 + 1513 25 35.295000 13.661000 -12.055000 102 T A 2 "THR " " N " 7 0 2 1 15.14 1513 102 + 1514 3 35.661000 15.059000 -11.990000 102 T A 2 "THR " " CA " 6 0 2 1 15.77 1514 102 + 1515 2 36.431000 15.346000 -13.277000 102 T A 2 "THR " " C " 6 0 2 1 17.86 1515 102 + 1516 15 37.411000 14.642000 -13.590000 102 T A 2 "THR " " O " 8 0 2 1 16.53 1516 102 + 1517 3 36.585000 15.375000 -10.769000 102 T A 2 "THR " " CB " 6 0 2 1 15.65 1517 102 + 1518 16 35.897000 15.031000 -9.572000 102 T A 2 "THR " " OG1" 8 0 2 1 17.73 1518 102 + 1519 3 37.013000 16.861000 -10.746000 102 T A 2 "THR " " CG2" 6 0 2 1 12.05 1519 102 + 1520 43 36.037000 13.012000 -12.275000 102 T A 2 "THR " " H " 1 0 2 1 15.14 1520 102 + 1521 41 34.764000 15.677000 -11.947000 102 T A 2 "THR " " HA " 1 0 2 1 15.77 1521 102 + 1522 41 37.480000 14.758000 -10.843000 102 T A 2 "THR " " HB " 1 0 2 1 15.65 1522 102 + 1523 42 35.219000 15.687000 -9.392000 102 T A 2 "THR " " HG1" 1 0 2 1 17.73 1523 102 + 1524 41 37.654000 17.042000 -9.883000 102 T A 2 "THR " "HG21" 1 0 2 1 12.05 1524 102 + 1525 41 37.559000 17.097000 -11.659000 102 T A 2 "THR " "HG22" 1 0 2 1 12.05 1525 102 + 1526 41 36.128000 17.494000 -10.679000 102 T A 2 "THR " "HG23" 1 0 2 1 12.05 1526 102 + 1527 25 35.983000 16.348000 -14.033000 103 K A 2 "LYS " " N " 7 0 2 1 15.05 1527 103 + 1528 3 36.712000 16.808000 -15.200000 103 K A 2 "LYS " " CA " 6 0 2 1 17.67 1528 103 + 1529 2 37.676000 17.916000 -14.797000 103 K A 2 "LYS " " C " 6 0 2 1 18.11 1529 103 + 1530 15 37.264000 18.985000 -14.328000 103 K A 2 "LYS " " O " 8 0 2 1 19.17 1530 103 + 1531 3 35.781000 17.381000 -16.239000 103 K A 2 "LYS " " CB " 6 0 2 1 23.74 1531 103 + 1532 3 34.594000 16.498000 -16.574000 103 K A 2 "LYS " " CG " 6 0 2 1 35.11 1532 103 + 1533 3 33.734000 17.185000 -17.630000 103 K A 2 "LYS " " CD " 6 0 2 1 43.63 1533 103 + 1534 3 32.465000 16.364000 -17.930000 103 K A 2 "LYS " " CE " 6 0 2 1 50.04 1534 103 + 1535 32 32.730000 15.086000 -18.594000 103 K A 2 "LYS " " NZ " 7 1 2 1 54.9 1535 103 + 1536 43 35.115000 16.808000 -13.799000 103 K A 2 "LYS " " H " 1 0 2 1 15.05 1536 103 + 1537 41 37.271000 15.977000 -15.631000 103 K A 2 "LYS " " HA " 1 0 2 1 17.67 1537 103 + 1538 41 36.342000 17.592000 -17.149000 103 K A 2 "LYS " " HB3" 1 0 2 1 23.74 1538 103 + 1539 41 35.424000 18.355000 -15.905000 103 K A 2 "LYS " " HB2" 1 0 2 1 23.74 1539 103 + 1540 41 34.001000 16.331000 -15.675000 103 K A 2 "LYS " " HG3" 1 0 2 1 35.11 1540 103 + 1541 41 34.950000 15.543000 -16.961000 103 K A 2 "LYS " " HG2" 1 0 2 1 35.11 1541 103 + 1542 41 34.312000 17.307000 -18.546000 103 K A 2 "LYS " " HD3" 1 0 2 1 43.63 1542 103 + 1543 41 33.450000 18.177000 -17.278000 103 K A 2 "LYS " " HD2" 1 0 2 1 43.63 1543 103 + 1544 41 31.788000 16.957000 -18.544000 103 K A 2 "LYS " " HE3" 1 0 2 1 50.04 1544 103 + 1545 41 31.923000 16.184000 -17.002000 103 K A 2 "LYS " " HE2" 1 0 2 1 50.04 1545 103 + 1546 44 31.856000 14.658000 -18.862000 103 K A 2 "LYS " " HZ1" 1 0 2 1 54.9 1546 103 + 1547 44 33.293000 15.244000 -19.417000 103 K A 2 "LYS " " HZ2" 1 0 2 1 54.9 1547 103 + 1548 44 33.224000 14.473000 -17.961000 103 K A 2 "LYS " " HZ3" 1 0 2 1 54.9 1548 103 + 1549 25 38.969000 17.700000 -14.956000 104 L A 2 "LEU " " N " 7 0 2 1 18.81 1549 104 + 1550 3 39.987000 18.692000 -14.654000 104 L A 2 "LEU " " CA " 6 0 2 1 21.2 1550 104 + 1551 2 40.321000 19.338000 -15.987000 104 L A 2 "LEU " " C " 6 0 2 1 21.52 1551 104 + 1552 15 40.765000 18.665000 -16.924000 104 L A 2 "LEU " " O " 8 0 2 1 20.73 1552 104 + 1553 3 41.216000 18.001000 -14.023000 104 L A 2 "LEU " " CB " 6 0 2 1 21.47 1553 104 + 1554 3 42.472000 18.827000 -13.690000 104 L A 2 "LEU " " CG " 6 0 2 1 22.14 1554 104 + 1555 3 42.171000 20.020000 -12.795000 104 L A 2 "LEU " " CD1" 6 0 2 1 24.05 1555 104 + 1556 3 43.417000 17.950000 -12.925000 104 L A 2 "LEU " " CD2" 6 0 2 1 23.03 1556 104 + 1557 43 39.293000 16.809000 -15.304000 104 L A 2 "LEU " " H " 1 0 2 1 18.81 1557 104 + 1558 41 39.587000 19.439000 -13.968000 104 L A 2 "LEU " " HA " 1 0 2 1 21.2 1558 104 + 1559 41 41.504000 17.153000 -14.645000 104 L A 2 "LEU " " HB3" 1 0 2 1 21.47 1559 104 + 1560 41 40.900000 17.462000 -13.130000 104 L A 2 "LEU " " HB2" 1 0 2 1 21.47 1560 104 + 1561 41 42.946000 19.166000 -14.611000 104 L A 2 "LEU " " HG " 1 0 2 1 22.14 1561 104 + 1562 41 43.093000 20.565000 -12.593000 104 L A 2 "LEU " "HD11" 1 0 2 1 24.05 1562 104 + 1563 41 41.461000 20.680000 -13.294000 104 L A 2 "LEU " "HD12" 1 0 2 1 24.05 1563 104 + 1564 41 41.743000 19.671000 -11.855000 104 L A 2 "LEU " "HD13" 1 0 2 1 24.05 1564 104 + 1565 41 44.316000 18.514000 -12.677000 104 L A 2 "LEU " "HD21" 1 0 2 1 23.03 1565 104 + 1566 41 42.937000 17.611000 -12.007000 104 L A 2 "LEU " "HD22" 1 0 2 1 23.03 1566 104 + 1567 41 43.686000 17.087000 -13.534000 104 L A 2 "LEU " "HD23" 1 0 2 1 23.03 1567 104 + 1568 25 40.073000 20.632000 -16.115000 105 E A 2 "GLU " " N " 7 0 2 1 23.76 1568 105 + 1569 3 40.314000 21.316000 -17.366000 105 E A 2 "GLU " " CA " 6 0 2 1 28.52 1569 105 + 1570 2 41.145000 22.586000 -17.201000 105 E A 2 "GLU " " C " 6 0 2 1 29.32 1570 105 + 1571 15 41.299000 23.132000 -16.094000 105 E A 2 "GLU " " O " 8 0 2 1 23.45 1571 105 + 1572 3 38.976000 21.596000 -18.000000 105 E A 2 "GLU " " CB " 6 0 2 1 33.79 1572 105 + 1573 3 37.972000 22.269000 -17.105000 105 E A 2 "GLU " " CG " 6 0 2 1 43.61 1573 105 + 1574 2 36.572000 21.987000 -17.603000 105 E A 2 "GLU " " CD " 6 0 2 1 49.17 1574 105 + 1575 15 36.177000 22.626000 -18.578000 105 E A 2 "GLU " " OE1" 8 0 2 1 52.67 1575 105 + 1576 18 35.898000 21.127000 -17.028000 105 E A 2 "GLU " " OE2" 8 -1 2 1 51.89 1576 105 + 1577 43 39.710000 21.156000 -15.332000 105 E A 2 "GLU " " H " 1 0 2 1 23.76 1577 105 + 1578 41 40.862000 20.638000 -18.021000 105 E A 2 "GLU " " HA " 1 0 2 1 28.52 1578 105 + 1579 41 38.554000 20.665000 -18.378000 105 E A 2 "GLU " " HB3" 1 0 2 1 33.79 1579 105 + 1580 41 39.121000 22.199000 -18.896000 105 E A 2 "GLU " " HB2" 1 0 2 1 33.79 1580 105 + 1581 41 38.148000 23.345000 -17.106000 105 E A 2 "GLU " " HG3" 1 0 2 1 43.61 1581 105 + 1582 41 38.079000 21.889000 -16.089000 105 E A 2 "GLU " " HG2" 1 0 2 1 43.61 1582 105 + 1583 25 41.788000 22.926000 -18.324000 106 I A 2 "ILE " " N " 7 0 0 1 31.21 1583 106 + 1584 3 42.714000 24.050000 -18.431000 106 I A 2 "ILE " " CA " 6 0 0 1 36.73 1584 106 + 1585 2 42.032000 25.398000 -18.209000 106 I A 2 "ILE " " C " 6 0 0 1 38.55 1585 106 + 1586 15 40.877000 25.627000 -18.581000 106 I A 2 "ILE " " O " 8 0 0 1 38.53 1586 106 + 1587 3 43.413000 23.991000 -19.841000 106 I A 2 "ILE " " CB " 6 0 0 1 38.78 1587 106 + 1588 3 44.106000 22.646000 -20.042000 106 I A 2 "ILE " " CG1" 6 0 0 1 42.03 1588 106 + 1589 3 44.532000 25.016000 -19.931000 106 I A 2 "ILE " " CG2" 6 0 0 1 39.1 1589 106 + 1590 3 44.427000 22.195000 -21.493000 106 I A 2 "ILE " " CD1" 6 0 0 1 45.1 1590 106 + 1591 43 41.646000 22.391000 -19.169000 106 I A 2 "ILE " " H " 1 0 0 1 31.21 1591 106 + 1592 41 43.482000 23.930000 -17.667000 106 I A 2 "ILE " " HA " 1 0 0 1 36.73 1592 106 + 1593 41 42.682000 24.160000 -20.632000 106 I A 2 "ILE " " HB " 1 0 0 1 38.78 1593 106 + 1594 41 43.525000 21.868000 -19.547000 106 I A 2 "ILE " "HG13" 1 0 0 1 42.03 1594 106 + 1595 41 45.022000 22.625000 -19.451000 106 I A 2 "ILE " "HG12" 1 0 0 1 42.03 1595 106 + 1596 41 45.001000 24.958000 -20.913000 106 I A 2 "ILE " "HG21" 1 0 0 1 39.1 1596 106 + 1597 41 44.123000 26.015000 -19.783000 106 I A 2 "ILE " "HG22" 1 0 0 1 39.1 1597 106 + 1598 41 45.276000 24.811000 -19.161000 106 I A 2 "ILE " "HG23" 1 0 0 1 39.1 1598 106 + 1599 41 44.918000 21.222000 -21.471000 106 I A 2 "ILE " "HD11" 1 0 0 1 45.1 1599 106 + 1600 41 43.502000 22.122000 -22.064000 106 I A 2 "ILE " "HD12" 1 0 0 1 45.1 1600 106 + 1601 41 45.087000 22.924000 -21.963000 106 I A 2 "ILE " "HD13" 1 0 0 1 45.1 1601 106 + 1602 25 42.735000 26.204000 -17.431000 107 K A 2 "LYS " " N " 7 0 0 1 43.78 1602 107 + 1603 3 42.393000 27.584000 -17.197000 107 K A 2 "LYS " " CA " 6 0 0 1 47.51 1603 107 + 1604 2 43.517000 28.261000 -18.000000 107 K A 2 "LYS " " C " 6 0 0 1 50.3 1604 107 + 1605 15 43.168000 28.883000 -19.005000 107 K A 2 "LYS " " O " 8 0 0 1 50.86 1605 107 + 1606 3 42.508000 27.932000 -15.714000 107 K A 2 "LYS " " CB " 6 0 0 1 47.34 1606 107 + 1607 3 42.190000 29.384000 -15.448000 107 K A 2 "LYS " " CG " 6 0 0 1 50.47 1607 107 + 1608 3 42.848000 29.875000 -14.174000 107 K A 2 "LYS " " CD " 6 0 0 1 54.12 1608 107 + 1609 3 42.091000 29.419000 -12.942000 107 K A 2 "LYS " " CE " 6 0 0 1 56.15 1609 107 + 1610 32 42.816000 29.846000 -11.760000 107 K A 2 "LYS " " NZ " 7 1 0 1 59.01 1610 107 + 1611 18 44.715000 28.109000 -17.658000 107 K A 2 "LYS " " OXT" 8 -1 0 1 51 1611 107 + 1612 43 43.561000 25.860000 -16.963000 107 K A 2 "LYS " " H " 1 0 0 1 43.78 1612 107 + 1613 41 41.408000 27.829000 -17.594000 107 K A 2 "LYS " " HA " 1 0 0 1 47.51 1613 107 + 1614 41 43.518000 27.713000 -15.367000 107 K A 2 "LYS " " HB3" 1 0 0 1 47.34 1614 107 + 1615 41 41.829000 27.301000 -15.140000 107 K A 2 "LYS " " HB2" 1 0 0 1 47.34 1615 107 + 1616 41 41.110000 29.511000 -15.371000 107 K A 2 "LYS " " HG3" 1 0 0 1 50.47 1616 107 + 1617 41 42.530000 29.990000 -16.288000 107 K A 2 "LYS " " HG2" 1 0 0 1 50.47 1617 107 + 1618 41 42.897000 30.964000 -14.187000 107 K A 2 "LYS " " HD3" 1 0 0 1 54.12 1618 107 + 1619 41 43.872000 29.504000 -14.128000 107 K A 2 "LYS " " HD2" 1 0 0 1 54.12 1619 107 + 1620 41 42.012000 28.332000 -12.946000 107 K A 2 "LYS " " HE3" 1 0 0 1 56.15 1620 107 + 1621 41 41.097000 29.867000 -12.940000 107 K A 2 "LYS " " HE2" 1 0 0 1 56.15 1621 107 + 1622 44 43.572000 29.202000 -11.577000 107 K A 2 "LYS " " HZ1" 1 0 0 1 59.01 1622 107 + 1623 44 43.192000 30.771000 -11.911000 107 K A 2 "LYS " " HZ2" 1 0 0 1 59.01 1623 107 + 1624 44 42.189000 29.863000 -10.968000 107 K A 2 "LYS " " HZ3" 1 0 0 1 59.01 1624 107 + 1625 32 53.626000 -9.527000 -20.890000 1 Q B 2 "GLN " " N " 7 1 0 1 47.05 1625 1 + 1626 3 53.065000 -8.221000 -21.175000 1 Q B 2 "GLN " " CA " 6 0 0 1 45.24 1626 1 + 1627 2 51.591000 -8.519000 -20.891000 1 Q B 2 "GLN " " C " 6 0 0 1 40.44 1627 1 + 1628 15 51.089000 -9.519000 -21.415000 1 Q B 2 "GLN " " O " 8 0 0 1 39.85 1628 1 + 1629 3 53.350000 -7.855000 -22.663000 1 Q B 2 "GLN " " CB " 6 0 0 1 52.2 1629 1 + 1630 3 52.676000 -8.630000 -23.848000 1 Q B 2 "GLN " " CG " 6 0 0 1 61.79 1630 1 + 1631 2 52.713000 -10.160000 -23.726000 1 Q B 2 "GLN " " CD " 6 0 0 1 66.73 1631 1 + 1632 15 53.667000 -10.694000 -23.137000 1 Q B 2 "GLN " " OE1" 8 0 0 1 69.55 1632 1 + 1633 25 51.676000 -10.926000 -24.065000 1 Q B 2 "GLN " " NE2" 7 0 0 1 67.03 1633 1 + 1634 44 54.626000 -9.503000 -21.033000 1 Q B 2 "GLN " " H1 " 1 0 0 1 47.05 1634 1 + 1635 44 53.430000 -9.776000 -19.931000 1 Q B 2 "GLN " " H2 " 1 0 0 1 47.05 1635 1 + 1636 44 53.214000 -10.213000 -21.507000 1 Q B 2 "GLN " " H3 " 1 0 0 1 47.05 1636 1 + 1637 41 53.456000 -7.463000 -20.496000 1 Q B 2 "GLN " " HA " 1 0 0 1 45.24 1637 1 + 1638 41 54.428000 -7.843000 -22.821000 1 Q B 2 "GLN " " HB3" 1 0 0 1 52.2 1638 1 + 1639 41 53.179000 -6.787000 -22.800000 1 Q B 2 "GLN " " HB2" 1 0 0 1 52.2 1639 1 + 1640 41 53.144000 -8.332000 -24.786000 1 Q B 2 "GLN " " HG3" 1 0 0 1 61.79 1640 1 + 1641 41 51.642000 -8.301000 -23.952000 1 Q B 2 "GLN " " HG2" 1 0 0 1 61.79 1641 1 + 1642 43 51.737000 -11.930000 -23.971000 1 Q B 2 "GLN " "HE22" 1 0 0 1 67.03 1642 1 + 1643 43 50.829000 -10.503000 -24.416000 1 Q B 2 "GLN " "HE21" 1 0 0 1 67.03 1643 1 + 1644 25 50.892000 -7.801000 -20.014000 2 V B 2 "VAL " " N " 7 0 0 1 33.03 1644 2 + 1645 3 49.512000 -8.162000 -19.753000 2 V B 2 "VAL " " CA " 6 0 0 1 28.63 1645 2 + 1646 2 48.676000 -7.418000 -20.809000 2 V B 2 "VAL " " C " 6 0 0 1 27.33 1646 2 + 1647 15 48.876000 -6.214000 -21.018000 2 V B 2 "VAL " " O " 8 0 0 1 26.78 1647 2 + 1648 3 49.208000 -7.756000 -18.277000 2 V B 2 "VAL " " CB " 6 0 0 1 28.72 1648 2 + 1649 3 47.724000 -7.911000 -17.942000 2 V B 2 "VAL " " CG1" 6 0 0 1 26.95 1649 2 + 1650 3 49.970000 -8.678000 -17.338000 2 V B 2 "VAL " " CG2" 6 0 0 1 26.19 1650 2 + 1651 43 51.324000 -7.019000 -19.543000 2 V B 2 "VAL " " H " 1 0 0 1 33.03 1651 2 + 1652 41 49.384000 -9.238000 -19.873000 2 V B 2 "VAL " " HA " 1 0 0 1 28.63 1652 2 + 1653 41 49.517000 -6.724000 -18.109000 2 V B 2 "VAL " " HB " 1 0 0 1 28.72 1653 2 + 1654 41 47.552000 -7.619000 -16.906000 2 V B 2 "VAL " "HG11" 1 0 0 1 26.95 1654 2 + 1655 41 47.134000 -7.274000 -18.601000 2 V B 2 "VAL " "HG12" 1 0 0 1 26.95 1655 2 + 1656 41 47.427000 -8.951000 -18.080000 2 V B 2 "VAL " "HG13" 1 0 0 1 26.95 1656 2 + 1657 41 49.761000 -8.399000 -16.305000 2 V B 2 "VAL " "HG21" 1 0 0 1 26.19 1657 2 + 1658 41 49.656000 -9.708000 -17.506000 2 V B 2 "VAL " "HG22" 1 0 0 1 26.19 1658 2 + 1659 41 51.039000 -8.589000 -17.529000 2 V B 2 "VAL " "HG23" 1 0 0 1 26.19 1659 2 + 1660 25 47.819000 -8.120000 -21.544000 3 Q B 2 "GLN " " N " 7 0 2 1 25.75 1660 3 + 1661 3 46.939000 -7.547000 -22.557000 3 Q B 2 "GLN " " CA " 6 0 2 1 27.2 1661 3 + 1662 2 45.503000 -8.016000 -22.338000 3 Q B 2 "GLN " " C " 6 0 2 1 21.72 1662 3 + 1663 15 45.288000 -9.201000 -22.058000 3 Q B 2 "GLN " " O " 8 0 2 1 19.43 1663 3 + 1664 3 47.252000 -7.999000 -23.988000 3 Q B 2 "GLN " " CB " 6 0 2 1 33.15 1664 3 + 1665 3 48.657000 -7.857000 -24.531000 3 Q B 2 "GLN " " CG " 6 0 2 1 42.38 1665 3 + 1666 2 49.030000 -6.405000 -24.733000 3 Q B 2 "GLN " " CD " 6 0 2 1 47.78 1666 3 + 1667 15 50.093000 -5.961000 -24.294000 3 Q B 2 "GLN " " OE1" 8 0 2 1 51.19 1667 3 + 1668 25 48.173000 -5.625000 -25.397000 3 Q B 2 "GLN " " NE2" 7 0 2 1 49.54 1668 3 + 1669 43 47.747000 -9.120000 -21.418000 3 Q B 2 "GLN " " H " 1 0 2 1 25.75 1669 3 + 1670 41 46.979000 -6.459000 -22.502000 3 Q B 2 "GLN " " HA " 1 0 2 1 27.2 1670 3 + 1671 41 46.557000 -7.514000 -24.673000 3 Q B 2 "GLN " " HB3" 1 0 2 1 33.15 1671 3 + 1672 41 46.927000 -9.032000 -24.112000 3 Q B 2 "GLN " " HB2" 1 0 2 1 33.15 1672 3 + 1673 41 48.734000 -8.387000 -25.480000 3 Q B 2 "GLN " " HG3" 1 0 2 1 42.38 1673 3 + 1674 41 49.361000 -8.320000 -23.840000 3 Q B 2 "GLN " " HG2" 1 0 2 1 42.38 1674 3 + 1675 43 48.391000 -4.651000 -25.550000 3 Q B 2 "GLN " "HE22" 1 0 2 1 49.54 1675 3 + 1676 43 47.307000 -6.009000 -25.747000 3 Q B 2 "GLN " "HE21" 1 0 2 1 49.54 1676 3 + 1677 25 44.503000 -7.140000 -22.451000 4 L B 2 "LEU " " N " 7 0 2 1 18.99 1677 4 + 1678 3 43.110000 -7.544000 -22.475000 4 L B 2 "LEU " " CA " 6 0 2 1 17.92 1678 4 + 1679 2 42.532000 -6.837000 -23.691000 4 L B 2 "LEU " " C " 6 0 2 1 18.96 1679 4 + 1680 15 42.797000 -5.648000 -23.945000 4 L B 2 "LEU " " O " 8 0 2 1 16.01 1680 4 + 1681 3 42.339000 -7.090000 -21.241000 4 L B 2 "LEU " " CB " 6 0 2 1 17.45 1681 4 + 1682 3 42.780000 -7.640000 -19.889000 4 L B 2 "LEU " " CG " 6 0 2 1 18.46 1682 4 + 1683 3 43.783000 -6.658000 -19.300000 4 L B 2 "LEU " " CD1" 6 0 2 1 18.71 1683 4 + 1684 3 41.580000 -7.822000 -18.942000 4 L B 2 "LEU " " CD2" 6 0 2 1 18.87 1684 4 + 1685 43 44.702000 -6.153000 -22.524000 4 L B 2 "LEU " " H " 1 0 2 1 18.99 1685 4 + 1686 41 43.032000 -8.625000 -22.593000 4 L B 2 "LEU " " HA " 1 0 2 1 17.92 1686 4 + 1687 41 41.279000 -7.300000 -21.384000 4 L B 2 "LEU " " HB3" 1 0 2 1 17.45 1687 4 + 1688 41 42.338000 -6.001000 -21.201000 4 L B 2 "LEU " " HB2" 1 0 2 1 17.45 1688 4 + 1689 41 43.268000 -8.603000 -20.037000 4 L B 2 "LEU " " HG " 1 0 2 1 18.46 1689 4 + 1690 41 44.121000 -7.021000 -18.329000 4 L B 2 "LEU " "HD11" 1 0 2 1 18.71 1690 4 + 1691 41 44.638000 -6.565000 -19.970000 4 L B 2 "LEU " "HD12" 1 0 2 1 18.71 1691 4 + 1692 41 43.310000 -5.684000 -19.178000 4 L B 2 "LEU " "HD13" 1 0 2 1 18.71 1692 4 + 1693 41 41.927000 -8.215000 -17.987000 4 L B 2 "LEU " "HD21" 1 0 2 1 18.87 1693 4 + 1694 41 41.093000 -6.860000 -18.783000 4 L B 2 "LEU " "HD22" 1 0 2 1 18.87 1694 4 + 1695 41 40.869000 -8.520000 -19.385000 4 L B 2 "LEU " "HD23" 1 0 2 1 18.87 1695 4 + 1696 25 41.743000 -7.592000 -24.477000 5 Q B 2 "GLN " " N " 7 0 2 1 19.13 1696 5 + 1697 3 41.132000 -7.117000 -25.706000 5 Q B 2 "GLN " " CA " 6 0 2 1 20.33 1697 5 + 1698 2 39.691000 -7.606000 -25.840000 5 Q B 2 "GLN " " C " 6 0 2 1 19.91 1698 5 + 1699 15 39.417000 -8.815000 -25.871000 5 Q B 2 "GLN " " O " 8 0 2 1 18.86 1699 5 + 1700 3 41.879000 -7.622000 -26.932000 5 Q B 2 "GLN " " CB " 6 0 2 1 25.21 1700 5 + 1701 3 43.369000 -7.337000 -27.069000 5 Q B 2 "GLN " " CG " 6 0 2 1 33.29 1701 5 + 1702 2 43.992000 -8.075000 -28.256000 5 Q B 2 "GLN " " CD " 6 0 2 1 39.12 1702 5 + 1703 15 44.410000 -9.238000 -28.170000 5 Q B 2 "GLN " " OE1" 8 0 2 1 39.39 1703 5 + 1704 25 44.055000 -7.420000 -29.414000 5 Q B 2 "GLN " " NE2" 7 0 2 1 40.55 1704 5 + 1705 43 41.546000 -8.550000 -24.224000 5 Q B 2 "GLN " " H " 1 0 2 1 19.13 1705 5 + 1706 41 41.139000 -6.027000 -25.709000 5 Q B 2 "GLN " " HA " 1 0 2 1 20.33 1706 5 + 1707 41 41.367000 -7.273000 -27.829000 5 Q B 2 "GLN " " HB3" 1 0 2 1 25.21 1707 5 + 1708 41 41.712000 -8.694000 -27.033000 5 Q B 2 "GLN " " HB2" 1 0 2 1 25.21 1708 5 + 1709 41 43.880000 -7.630000 -26.152000 5 Q B 2 "GLN " " HG3" 1 0 2 1 33.29 1709 5 + 1710 41 43.524000 -6.265000 -27.187000 5 Q B 2 "GLN " " HG2" 1 0 2 1 33.29 1710 5 + 1711 43 44.458000 -7.866000 -30.225000 5 Q B 2 "GLN " "HE22" 1 0 2 1 40.55 1711 5 + 1712 43 43.700000 -6.477000 -29.481000 5 Q B 2 "GLN " "HE21" 1 0 2 1 40.55 1712 5 + 1713 25 38.765000 -6.661000 -25.977000 6 E B 2 "GLU " " N " 7 0 2 1 19.92 1713 6 + 1714 3 37.349000 -6.939000 -26.075000 6 E B 2 "GLU " " CA " 6 0 2 1 18.54 1714 6 + 1715 2 36.942000 -7.092000 -27.540000 6 E B 2 "GLU " " C " 6 0 2 1 24.58 1715 6 + 1716 15 37.585000 -6.486000 -28.407000 6 E B 2 "GLU " " O " 8 0 2 1 24.25 1716 6 + 1717 3 36.537000 -5.801000 -25.454000 6 E B 2 "GLU " " CB " 6 0 2 1 18.74 1717 6 + 1718 3 36.816000 -5.467000 -23.980000 6 E B 2 "GLU " " CG " 6 0 2 1 16.98 1718 6 + 1719 2 37.952000 -4.475000 -23.746000 6 E B 2 "GLU " " CD " 6 0 2 1 18.77 1719 6 + 1720 15 38.670000 -4.155000 -24.698000 6 E B 2 "GLU " " OE1" 8 0 2 1 19.74 1720 6 + 1721 18 38.137000 -4.017000 -22.621000 6 E B 2 "GLU " " OE2" 8 -1 2 1 15.55 1721 6 + 1722 43 39.037000 -5.689000 -26.018000 6 E B 2 "GLU " " H " 1 0 2 1 19.92 1722 6 + 1723 41 37.129000 -7.866000 -25.545000 6 E B 2 "GLU " " HA " 1 0 2 1 18.54 1723 6 + 1724 41 35.474000 -6.009000 -25.579000 6 E B 2 "GLU " " HB3" 1 0 2 1 18.74 1724 6 + 1725 41 36.663000 -4.901000 -26.056000 6 E B 2 "GLU " " HB2" 1 0 2 1 18.74 1725 6 + 1726 41 37.023000 -6.388000 -23.435000 6 E B 2 "GLU " " HG3" 1 0 2 1 16.98 1726 6 + 1727 41 35.905000 -5.087000 -23.518000 6 E B 2 "GLU " " HG2" 1 0 2 1 16.98 1727 6 + 1728 25 35.957000 -7.917000 -27.876000 7 S B 2 "SER " " N " 7 0 2 1 21.88 1728 7 + 1729 3 35.436000 -8.007000 -29.223000 7 S B 2 "SER " " CA " 6 0 2 1 25.12 1729 7 + 1730 2 33.958000 -8.151000 -29.015000 7 S B 2 "SER " " C " 6 0 2 1 24.4 1730 7 + 1731 15 33.534000 -8.949000 -28.176000 7 S B 2 "SER " " O " 8 0 2 1 23.02 1731 7 + 1732 3 35.834000 -9.243000 -29.980000 7 S B 2 "SER " " CB " 6 0 2 1 25.79 1732 7 + 1733 16 37.237000 -9.403000 -29.964000 7 S B 2 "SER " " OG " 8 0 2 1 34.35 1733 7 + 1734 43 35.539000 -8.516000 -27.178000 7 S B 2 "SER " " H " 1 0 2 1 21.88 1734 7 + 1735 41 35.666000 -7.107000 -29.793000 7 S B 2 "SER " " HA " 1 0 2 1 25.12 1735 7 + 1736 41 35.489000 -9.164000 -31.011000 7 S B 2 "SER " " HB3" 1 0 2 1 25.79 1736 7 + 1737 41 35.364000 -10.115000 -29.525000 7 S B 2 "SER " " HB2" 1 0 2 1 25.79 1737 7 + 1738 42 37.651000 -8.640000 -30.374000 7 S B 2 "SER " " HG " 1 0 2 1 34.35 1738 7 + 1739 25 33.164000 -7.424000 -29.773000 8 G B 2 "GLY " " N " 7 0 0 1 24.27 1739 8 + 1740 3 31.733000 -7.529000 -29.656000 8 G B 2 "GLY " " CA " 6 0 0 1 29.83 1740 8 + 1741 2 31.063000 -7.193000 -30.970000 8 G B 2 "GLY " " C " 6 0 0 1 31.35 1741 8 + 1742 15 31.726000 -6.850000 -31.950000 8 G B 2 "GLY " " O " 8 0 0 1 30.61 1742 8 + 1743 43 33.557000 -6.783000 -30.447000 8 G B 2 "GLY " " H " 1 0 0 1 24.27 1743 8 + 1744 41 31.381000 -6.845000 -28.884000 8 G B 2 "GLY " " HA3" 1 0 0 1 29.83 1744 8 + 1745 41 31.466000 -8.544000 -29.362000 8 G B 2 "GLY " " HA2" 1 0 0 1 29.83 1745 8 + 1746 25 29.739000 -7.237000 -31.001000 9 P B 2 "PRO " " N " 7 0 0 1 34.08 1746 9 + 1747 3 28.944000 -7.056000 -32.203000 9 P B 2 "PRO " " CA " 6 0 0 1 34.93 1747 9 + 1748 2 28.795000 -5.617000 -32.718000 9 P B 2 "PRO " " C " 6 0 0 1 35.77 1748 9 + 1749 15 28.381000 -5.410000 -33.866000 9 P B 2 "PRO " " O " 8 0 0 1 38.03 1749 9 + 1750 3 27.643000 -7.726000 -31.801000 9 P B 2 "PRO " " CB " 6 0 0 1 36.49 1750 9 + 1751 3 27.476000 -7.314000 -30.361000 9 P B 2 "PRO " " CG " 6 0 0 1 35.68 1751 9 + 1752 3 28.893000 -7.465000 -29.823000 9 P B 2 "PRO " " CD " 6 0 0 1 34.74 1752 9 + 1753 41 29.396000 -7.651000 -32.997000 9 P B 2 "PRO " " HA " 1 0 0 1 34.93 1753 9 + 1754 41 27.764000 -8.808000 -31.854000 9 P B 2 "PRO " " HB3" 1 0 0 1 36.49 1754 9 + 1755 41 26.827000 -7.310000 -32.391000 9 P B 2 "PRO " " HB2" 1 0 0 1 36.49 1755 9 + 1756 41 26.824000 -8.027000 -29.857000 9 P B 2 "PRO " " HG3" 1 0 0 1 35.68 1756 9 + 1757 41 27.187000 -6.264000 -30.320000 9 P B 2 "PRO " " HG2" 1 0 0 1 35.68 1757 9 + 1758 41 29.084000 -6.685000 -29.086000 9 P B 2 "PRO " " HD2" 1 0 0 1 34.74 1758 9 + 1759 41 29.037000 -8.486000 -29.468000 9 P B 2 "PRO " " HD3" 1 0 0 1 34.74 1759 9 + 1760 25 29.065000 -4.574000 -31.928000 10 G B 2 "GLY " " N " 7 0 0 1 34.43 1760 10 + 1761 3 28.936000 -3.210000 -32.416000 10 G B 2 "GLY " " CA " 6 0 0 1 35.65 1761 10 + 1762 2 27.511000 -2.651000 -32.393000 10 G B 2 "GLY " " C " 6 0 0 1 36.17 1762 10 + 1763 15 27.255000 -1.579000 -31.830000 10 G B 2 "GLY " " O " 8 0 0 1 36.7 1763 10 + 1764 43 29.364000 -4.726000 -30.975000 10 G B 2 "GLY " " H " 1 0 0 1 34.43 1764 10 + 1765 41 29.330000 -3.151000 -33.430000 10 G B 2 "GLY " " HA3" 1 0 0 1 35.65 1765 10 + 1766 41 29.589000 -2.557000 -31.838000 10 G B 2 "GLY " " HA2" 1 0 0 1 35.65 1766 10 + 1767 25 26.537000 -3.320000 -32.982000 11 L B 2 "LEU " " N " 7 0 2 1 38.26 1767 11 + 1768 3 25.178000 -2.825000 -33.033000 11 L B 2 "LEU " " CA " 6 0 2 1 38.53 1768 11 + 1769 2 24.292000 -4.023000 -32.758000 11 L B 2 "LEU " " C " 6 0 2 1 37.8 1769 11 + 1770 15 24.597000 -5.134000 -33.209000 11 L B 2 "LEU " " O " 8 0 2 1 35.67 1770 11 + 1771 3 24.930000 -2.247000 -34.424000 11 L B 2 "LEU " " CB " 6 0 2 1 39.51 1771 11 + 1772 3 23.525000 -1.829000 -34.851000 11 L B 2 "LEU " " CG " 6 0 2 1 40.92 1772 11 + 1773 3 23.050000 -0.608000 -34.088000 11 L B 2 "LEU " " CD1" 6 0 2 1 40.25 1773 11 + 1774 3 23.563000 -1.495000 -36.324000 11 L B 2 "LEU " " CD2" 6 0 2 1 40.59 1774 11 + 1775 43 26.728000 -4.211000 -33.418000 11 L B 2 "LEU " " H " 1 0 2 1 38.26 1775 11 + 1776 41 25.026000 -2.059000 -32.272000 11 L B 2 "LEU " " HA " 1 0 2 1 38.53 1776 11 + 1777 41 25.336000 -2.932000 -35.168000 11 L B 2 "LEU " " HB3" 1 0 2 1 39.51 1777 11 + 1778 41 25.611000 -1.412000 -34.586000 11 L B 2 "LEU " " HB2" 1 0 2 1 39.51 1778 11 + 1779 41 22.833000 -2.654000 -34.683000 11 L B 2 "LEU " " HG " 1 0 2 1 40.92 1779 11 + 1780 41 22.047000 -0.340000 -34.419000 11 L B 2 "LEU " "HD11" 1 0 2 1 40.25 1780 11 + 1781 41 23.033000 -0.830000 -33.021000 11 L B 2 "LEU " "HD12" 1 0 2 1 40.25 1781 11 + 1782 41 23.728000 0.225000 -34.275000 11 L B 2 "LEU " "HD13" 1 0 2 1 40.25 1782 11 + 1783 41 22.569000 -1.193000 -36.654000 11 L B 2 "LEU " "HD21" 1 0 2 1 40.59 1783 11 + 1784 41 24.266000 -0.679000 -36.494000 11 L B 2 "LEU " "HD22" 1 0 2 1 40.59 1784 11 + 1785 41 23.882000 -2.372000 -36.888000 11 L B 2 "LEU " "HD23" 1 0 2 1 40.59 1785 11 + 1786 25 23.257000 -3.839000 -31.940000 12 V B 2 "VAL " " N " 7 0 2 1 39.59 1786 12 + 1787 3 22.271000 -4.881000 -31.667000 12 V B 2 "VAL " " CA " 6 0 2 1 41.95 1787 12 + 1788 2 20.872000 -4.296000 -31.475000 12 V B 2 "VAL " " C " 6 0 2 1 43.34 1788 12 + 1789 15 20.682000 -3.147000 -31.065000 12 V B 2 "VAL " " O " 8 0 2 1 43.22 1789 12 + 1790 3 22.607000 -5.713000 -30.387000 12 V B 2 "VAL " " CB " 6 0 2 1 42.89 1790 12 + 1791 3 23.687000 -6.740000 -30.672000 12 V B 2 "VAL " " CG1" 6 0 2 1 41.91 1791 12 + 1792 3 23.075000 -4.783000 -29.280000 12 V B 2 "VAL " " CG2" 6 0 2 1 43.84 1792 12 + 1793 43 23.130000 -2.949000 -31.479000 12 V B 2 "VAL " " H " 1 0 2 1 39.59 1793 12 + 1794 41 22.245000 -5.560000 -32.520000 12 V B 2 "VAL " " HA " 1 0 2 1 41.95 1794 12 + 1795 41 21.707000 -6.230000 -30.056000 12 V B 2 "VAL " " HB " 1 0 2 1 42.89 1795 12 + 1796 41 23.901000 -7.304000 -29.764000 12 V B 2 "VAL " "HG11" 1 0 2 1 41.91 1796 12 + 1797 41 23.345000 -7.421000 -31.451000 12 V B 2 "VAL " "HG12" 1 0 2 1 41.91 1797 12 + 1798 41 24.592000 -6.233000 -31.006000 12 V B 2 "VAL " "HG13" 1 0 2 1 41.91 1798 12 + 1799 41 23.308000 -5.366000 -28.389000 12 V B 2 "VAL " "HG21" 1 0 2 1 43.84 1799 12 + 1800 41 23.966000 -4.248000 -29.607000 12 V B 2 "VAL " "HG22" 1 0 2 1 43.84 1800 12 + 1801 41 22.286000 -4.067000 -29.049000 12 V B 2 "VAL " "HG23" 1 0 2 1 43.84 1801 12 + 1802 25 19.872000 -5.077000 -31.841000 13 A B 2 "ALA " " N " 7 0 0 1 46.83 1802 13 + 1803 3 18.484000 -4.722000 -31.639000 13 A B 2 "ALA " " CA " 6 0 0 1 52.22 1803 13 + 1804 2 18.092000 -5.325000 -30.300000 13 A B 2 "ALA " " C " 6 0 0 1 56.28 1804 13 + 1805 15 18.659000 -6.360000 -29.933000 13 A B 2 "ALA " " O " 8 0 0 1 55.25 1805 13 + 1806 3 17.600000 -5.341000 -32.705000 13 A B 2 "ALA " " CB " 6 0 0 1 52.99 1806 13 + 1807 43 20.061000 -5.965000 -32.283000 13 A B 2 "ALA " " H " 1 0 0 1 46.83 1807 13 + 1808 41 18.364000 -3.639000 -31.622000 13 A B 2 "ALA " " HA " 1 0 0 1 52.22 1808 13 + 1809 41 16.563000 -5.057000 -32.528000 13 A B 2 "ALA " " HB1" 1 0 0 1 52.99 1809 13 + 1810 41 17.911000 -4.985000 -33.687000 13 A B 2 "ALA " " HB2" 1 0 0 1 52.99 1810 13 + 1811 41 17.690000 -6.427000 -32.667000 13 A B 2 "ALA " " HB3" 1 0 0 1 52.99 1811 13 + 1812 25 17.145000 -4.771000 -29.534000 14 P B 2 "PRO " " N " 7 0 0 1 60.84 1812 14 + 1813 3 16.547000 -5.369000 -28.342000 14 P B 2 "PRO " " CA " 6 0 0 1 64.14 1813 14 + 1814 2 16.153000 -6.843000 -28.395000 14 P B 2 "PRO " " C " 6 0 0 1 66.81 1814 14 + 1815 15 16.031000 -7.505000 -27.363000 14 P B 2 "PRO " " O " 8 0 0 1 69.08 1815 14 + 1816 3 15.377000 -4.453000 -28.053000 14 P B 2 "PRO " " CB " 6 0 0 1 64.08 1816 14 + 1817 3 15.955000 -3.097000 -28.385000 14 P B 2 "PRO " " CG " 6 0 0 1 63.67 1817 14 + 1818 3 16.679000 -3.397000 -29.686000 14 P B 2 "PRO " " CD " 6 0 0 1 62.76 1818 14 + 1819 41 17.261000 -5.252000 -27.527000 14 P B 2 "PRO " " HA " 1 0 0 1 64.14 1819 14 + 1820 41 15.145000 -4.493000 -26.989000 14 P B 2 "PRO " " HB3" 1 0 0 1 64.08 1820 14 + 1821 41 14.567000 -4.677000 -28.747000 14 P B 2 "PRO " " HB2" 1 0 0 1 64.08 1821 14 + 1822 41 16.686000 -2.824000 -27.624000 14 P B 2 "PRO " " HG3" 1 0 0 1 63.67 1822 14 + 1823 41 15.141000 -2.400000 -28.582000 14 P B 2 "PRO " " HG2" 1 0 0 1 63.67 1823 14 + 1824 41 15.971000 -3.345000 -30.513000 14 P B 2 "PRO " " HD2" 1 0 0 1 62.76 1824 14 + 1825 41 17.538000 -2.733000 -29.782000 14 P B 2 "PRO " " HD3" 1 0 0 1 62.76 1825 14 + 1826 25 15.900000 -7.359000 -29.591000 15 S B 2 "SER " " N " 7 0 0 1 68.61 1826 15 + 1827 3 15.580000 -8.758000 -29.785000 15 S B 2 "SER " " CA " 6 0 0 1 69.42 1827 15 + 1828 2 16.791000 -9.684000 -29.700000 15 S B 2 "SER " " C " 6 0 0 1 67.74 1828 15 + 1829 15 16.649000 -10.907000 -29.758000 15 S B 2 "SER " " O " 8 0 0 1 66.97 1829 15 + 1830 3 14.890000 -8.847000 -31.134000 15 S B 2 "SER " " CB " 6 0 0 1 72.4 1830 15 + 1831 16 13.829000 -7.885000 -31.153000 15 S B 2 "SER " " OG " 8 0 0 1 75.68 1831 15 + 1832 43 15.926000 -6.770000 -30.411000 15 S B 2 "SER " " H " 1 0 0 1 68.61 1832 15 + 1833 41 14.867000 -9.056000 -29.016000 15 S B 2 "SER " " HA " 1 0 0 1 69.42 1833 15 + 1834 41 14.476000 -9.847000 -31.264000 15 S B 2 "SER " " HB3" 1 0 0 1 72.4 1834 15 + 1835 41 15.605000 -8.614000 -31.923000 15 S B 2 "SER " " HB2" 1 0 0 1 72.4 1835 15 + 1836 42 13.377000 -7.923000 -31.999000 15 S B 2 "SER " " HG " 1 0 0 1 75.68 1836 15 + 1837 25 18.010000 -9.162000 -29.593000 16 Q B 2 "GLN " " N " 7 0 0 1 66.91 1837 16 + 1838 3 19.181000 -10.012000 -29.483000 16 Q B 2 "GLN " " CA " 6 0 0 1 65.84 1838 16 + 1839 2 19.700000 -9.964000 -28.059000 16 Q B 2 "GLN " " C " 6 0 0 1 64.27 1839 16 + 1840 15 19.323000 -9.115000 -27.244000 16 Q B 2 "GLN " " O " 8 0 0 1 64.24 1840 16 + 1841 3 20.291000 -9.544000 -30.391000 16 Q B 2 "GLN " " CB " 6 0 0 1 67.07 1841 16 + 1842 3 20.019000 -9.769000 -31.852000 16 Q B 2 "GLN " " CG " 6 0 0 1 68.31 1842 16 + 1843 2 20.501000 -8.579000 -32.657000 16 Q B 2 "GLN " " CD " 6 0 0 1 69.64 1843 16 + 1844 15 19.742000 -7.645000 -32.895000 16 Q B 2 "GLN " " OE1" 8 0 0 1 69.73 1844 16 + 1845 25 21.757000 -8.502000 -33.067000 16 Q B 2 "GLN " " NE2" 7 0 0 1 69.99 1845 16 + 1846 43 18.131000 -8.159000 -29.587000 16 Q B 2 "GLN " " H " 1 0 0 1 66.91 1846 16 + 1847 41 18.911000 -11.037000 -29.737000 16 Q B 2 "GLN " " HA " 1 0 0 1 65.84 1847 16 + 1848 41 21.219000 -10.044000 -30.115000 16 Q B 2 "GLN " " HB3" 1 0 0 1 67.07 1848 16 + 1849 41 20.478000 -8.484000 -30.217000 16 Q B 2 "GLN " " HB2" 1 0 0 1 67.07 1849 16 + 1850 41 18.948000 -9.902000 -32.006000 16 Q B 2 "GLN " " HG3" 1 0 0 1 68.31 1850 16 + 1851 41 20.540000 -10.667000 -32.184000 16 Q B 2 "GLN " " HG2" 1 0 0 1 68.31 1851 16 + 1852 43 22.065000 -7.703000 -33.603000 16 Q B 2 "GLN " "HE22" 1 0 0 1 69.99 1852 16 + 1853 43 22.407000 -9.242000 -32.844000 16 Q B 2 "GLN " "HE21" 1 0 0 1 69.99 1853 16 + 1854 25 20.517000 -10.967000 -27.770000 17 S B 2 "SER " " N " 7 0 0 1 62.01 1854 17 + 1855 3 21.264000 -11.028000 -26.539000 17 S B 2 "SER " " CA " 6 0 0 1 60.96 1855 17 + 1856 2 22.661000 -10.568000 -26.930000 17 S B 2 "SER " " C " 6 0 0 1 58.87 1856 17 + 1857 15 23.133000 -10.839000 -28.036000 17 S B 2 "SER " " O " 8 0 0 1 62.15 1857 17 + 1858 3 21.301000 -12.454000 -26.014000 17 S B 2 "SER " " CB " 6 0 0 1 62.19 1858 17 + 1859 16 19.995000 -12.871000 -25.624000 17 S B 2 "SER " " OG " 8 0 0 1 65.4 1859 17 + 1860 43 20.634000 -11.727000 -28.424000 17 S B 2 "SER " " H " 1 0 0 1 62.01 1860 17 + 1861 41 20.833000 -10.357000 -25.796000 17 S B 2 "SER " " HA " 1 0 0 1 60.96 1861 17 + 1862 41 21.971000 -12.508000 -25.156000 17 S B 2 "SER " " HB3" 1 0 0 1 62.19 1862 17 + 1863 41 21.677000 -13.118000 -26.793000 17 S B 2 "SER " " HB2" 1 0 0 1 62.19 1863 17 + 1864 42 19.666000 -12.291000 -24.933000 17 S B 2 "SER " " HG " 1 0 0 1 65.4 1864 17 + 1865 25 23.321000 -9.797000 -26.094000 18 L B 2 "LEU " " N " 7 0 2 1 54.59 1865 18 + 1866 3 24.672000 -9.341000 -26.316000 18 L B 2 "LEU " " CA " 6 0 2 1 47.06 1866 18 + 1867 2 25.678000 -10.351000 -25.760000 18 L B 2 "LEU " " C " 6 0 2 1 43.94 1867 18 + 1868 15 25.498000 -10.866000 -24.649000 18 L B 2 "LEU " " O " 8 0 2 1 41.36 1868 18 + 1869 3 24.798000 -8.012000 -25.618000 18 L B 2 "LEU " " CB " 6 0 2 1 46.52 1869 18 + 1870 3 26.165000 -7.403000 -25.507000 18 L B 2 "LEU " " CG " 6 0 2 1 46.76 1870 18 + 1871 3 26.587000 -6.916000 -26.876000 18 L B 2 "LEU " " CD1" 6 0 2 1 47.89 1871 18 + 1872 3 26.150000 -6.288000 -24.479000 18 L B 2 "LEU " " CD2" 6 0 2 1 48.16 1872 18 + 1873 43 22.883000 -9.489000 -25.237000 18 L B 2 "LEU " " H " 1 0 2 1 54.59 1873 18 + 1874 41 24.841000 -9.209000 -27.385000 18 L B 2 "LEU " " HA " 1 0 2 1 47.06 1874 18 + 1875 41 24.359000 -8.088000 -24.623000 18 L B 2 "LEU " " HB3" 1 0 2 1 46.52 1875 18 + 1876 41 24.125000 -7.296000 -26.089000 18 L B 2 "LEU " " HB2" 1 0 2 1 46.52 1876 18 + 1877 41 26.864000 -8.172000 -25.179000 18 L B 2 "LEU " " HG " 1 0 2 1 46.76 1877 18 + 1878 41 27.580000 -6.470000 -26.813000 18 L B 2 "LEU " "HD11" 1 0 2 1 47.89 1878 18 + 1879 41 26.610000 -7.756000 -27.570000 18 L B 2 "LEU " "HD12" 1 0 2 1 47.89 1879 18 + 1880 41 25.876000 -6.171000 -27.232000 18 L B 2 "LEU " "HD13" 1 0 2 1 47.89 1880 18 + 1881 41 27.145000 -5.850000 -24.403000 18 L B 2 "LEU " "HD21" 1 0 2 1 48.16 1881 18 + 1882 41 25.438000 -5.521000 -24.784000 18 L B 2 "LEU " "HD22" 1 0 2 1 48.16 1882 18 + 1883 41 25.856000 -6.691000 -23.510000 18 L B 2 "LEU " "HD23" 1 0 2 1 48.16 1883 18 + 1884 25 26.722000 -10.677000 -26.517000 19 S B 2 "SER " " N " 7 0 2 1 38.77 1884 19 + 1885 3 27.820000 -11.445000 -25.983000 19 S B 2 "SER " " CA " 6 0 2 1 34.3 1885 19 + 1886 2 29.073000 -10.645000 -26.333000 19 S B 2 "SER " " C " 6 0 2 1 30.03 1886 19 + 1887 15 29.217000 -10.185000 -27.471000 19 S B 2 "SER " " O " 8 0 2 1 30.32 1887 19 + 1888 3 27.866000 -12.832000 -26.614000 19 S B 2 "SER " " CB " 6 0 2 1 34.61 1888 19 + 1889 16 28.761000 -13.641000 -25.848000 19 S B 2 "SER " " OG " 8 0 2 1 39.95 1889 19 + 1890 43 26.755000 -10.386000 -27.484000 19 S B 2 "SER " " H " 1 0 2 1 38.77 1890 19 + 1891 41 27.723000 -11.531000 -24.901000 19 S B 2 "SER " " HA " 1 0 2 1 34.3 1891 19 + 1892 41 28.233000 -12.753000 -27.637000 19 S B 2 "SER " " HB3" 1 0 2 1 34.61 1892 19 + 1893 41 26.870000 -13.273000 -26.593000 19 S B 2 "SER " " HB2" 1 0 2 1 34.61 1893 19 + 1894 42 28.445000 -13.700000 -24.944000 19 S B 2 "SER " " HG " 1 0 2 1 39.95 1894 19 + 1895 25 29.963000 -10.367000 -25.388000 20 I B 2 "ILE " " N " 7 0 2 1 25.3 1895 20 + 1896 3 31.210000 -9.658000 -25.660000 20 I B 2 "ILE " " CA " 6 0 2 1 21.96 1896 20 + 1897 2 32.301000 -10.574000 -25.133000 20 I B 2 "ILE " " C " 6 0 2 1 20.59 1897 20 + 1898 15 32.121000 -11.204000 -24.079000 20 I B 2 "ILE " " O " 8 0 2 1 20.23 1898 20 + 1899 3 31.217000 -8.302000 -24.917000 20 I B 2 "ILE " " CB " 6 0 2 1 22.29 1899 20 + 1900 3 30.104000 -7.433000 -25.478000 20 I B 2 "ILE " " CG1" 6 0 2 1 24.1 1900 20 + 1901 3 32.561000 -7.585000 -25.090000 20 I B 2 "ILE " " CG2" 6 0 2 1 21.68 1901 20 + 1902 3 29.893000 -6.119000 -24.724000 20 I B 2 "ILE " " CD1" 6 0 2 1 26.49 1902 20 + 1903 43 29.791000 -10.649000 -24.433000 20 I B 2 "ILE " " H " 1 0 2 1 25.3 1903 20 + 1904 41 31.331000 -9.503000 -26.732000 20 I B 2 "ILE " " HA " 1 0 2 1 21.96 1904 20 + 1905 41 31.037000 -8.474000 -23.856000 20 I B 2 "ILE " " HB " 1 0 2 1 22.29 1905 20 + 1906 41 29.173000 -7.999000 -25.485000 20 I B 2 "ILE " "HG13" 1 0 2 1 24.1 1906 20 + 1907 41 30.307000 -7.219000 -26.527000 20 I B 2 "ILE " "HG12" 1 0 2 1 24.1 1907 20 + 1908 41 32.538000 -6.634000 -24.557000 20 I B 2 "ILE " "HG21" 1 0 2 1 21.68 1908 20 + 1909 41 33.360000 -8.207000 -24.687000 20 I B 2 "ILE " "HG22" 1 0 2 1 21.68 1909 20 + 1910 41 32.742000 -7.403000 -26.149000 20 I B 2 "ILE " "HG23" 1 0 2 1 21.68 1910 20 + 1911 41 29.081000 -5.559000 -25.189000 20 I B 2 "ILE " "HD11" 1 0 2 1 26.49 1911 20 + 1912 41 29.639000 -6.332000 -23.686000 20 I B 2 "ILE " "HD12" 1 0 2 1 26.49 1912 20 + 1913 41 30.808000 -5.528000 -24.760000 20 I B 2 "ILE " "HD13" 1 0 2 1 26.49 1913 20 + 1914 25 33.419000 -10.659000 -25.849000 21 T B 2 "THR " " N " 7 0 2 1 18.91 1914 21 + 1915 3 34.545000 -11.459000 -25.428000 21 T B 2 "THR " " CA " 6 0 2 1 18.64 1915 21 + 1916 2 35.690000 -10.573000 -24.966000 21 T B 2 "THR " " C " 6 0 2 1 19.08 1916 21 + 1917 15 35.922000 -9.491000 -25.505000 21 T B 2 "THR " " O " 8 0 2 1 21.49 1917 21 + 1918 3 35.061000 -12.327000 -26.602000 21 T B 2 "THR " " CB " 6 0 2 1 20.53 1918 21 + 1919 16 33.946000 -13.060000 -27.059000 21 T B 2 "THR " " OG1" 8 0 2 1 21.29 1919 21 + 1920 3 36.196000 -13.269000 -26.209000 21 T B 2 "THR " " CG2" 6 0 2 1 20.56 1920 21 + 1921 43 33.501000 -10.153000 -26.720000 21 T B 2 "THR " " H " 1 0 2 1 18.91 1921 21 + 1922 41 34.239000 -12.108000 -24.608000 21 T B 2 "THR " " HA " 1 0 2 1 18.64 1922 21 + 1923 41 35.406000 -11.672000 -27.402000 21 T B 2 "THR " " HB " 1 0 2 1 20.53 1923 21 + 1924 42 33.607000 -13.606000 -26.346000 21 T B 2 "THR " " HG1" 1 0 2 1 21.29 1924 21 + 1925 41 36.508000 -13.846000 -27.080000 21 T B 2 "THR " "HG21" 1 0 2 1 20.56 1925 21 + 1926 41 37.040000 -12.687000 -25.838000 21 T B 2 "THR " "HG22" 1 0 2 1 20.56 1926 21 + 1927 41 35.852000 -13.947000 -25.428000 21 T B 2 "THR " "HG23" 1 0 2 1 20.56 1927 21 + 1928 25 36.360000 -10.997000 -23.907000 22 C B 2 "CYS " " N " 7 0 2 1 18.98 1928 22 + 1929 3 37.608000 -10.410000 -23.456000 22 C B 2 "CYS " " CA " 6 0 2 1 18.64 1929 22 + 1930 2 38.695000 -11.498000 -23.592000 22 C B 2 "CYS " " C " 6 0 2 1 18.66 1930 22 + 1931 15 38.639000 -12.546000 -22.922000 22 C B 2 "CYS " " O " 8 0 2 1 16.86 1931 22 + 1932 3 37.426000 -9.970000 -22.005000 22 C B 2 "CYS " " CB " 6 0 2 1 16.43 1932 22 + 1933 49 38.883000 -9.277000 -21.241000 22 C B 2 "CYS " " SG " 16 0 2 1 15.81 1933 22 + 1934 43 36.007000 -11.771000 -23.363000 22 C B 2 "CYS " " H " 1 0 2 1 18.98 1934 22 + 1935 41 37.861000 -9.551000 -24.077000 22 C B 2 "CYS " " HA " 1 0 2 1 18.64 1935 22 + 1936 41 37.076000 -10.816000 -21.413000 22 C B 2 "CYS " " HB3" 1 0 2 1 16.43 1936 22 + 1937 41 36.610000 -9.249000 -21.946000 22 C B 2 "CYS " " HB2" 1 0 2 1 16.43 1937 22 + 1938 25 39.674000 -11.301000 -24.488000 23 T B 2 "THR " " N " 7 0 2 1 18.57 1938 23 + 1939 3 40.733000 -12.280000 -24.667000 23 T B 2 "THR " " CA " 6 0 2 1 16.02 1939 23 + 1940 2 41.916000 -11.676000 -23.943000 23 T B 2 "THR " " C " 6 0 2 1 15.54 1940 23 + 1941 15 42.279000 -10.510000 -24.167000 23 T B 2 "THR " " O " 8 0 2 1 17.82 1941 23 + 1942 3 41.030000 -12.490000 -26.175000 23 T B 2 "THR " " CB " 6 0 2 1 16.44 1942 23 + 1943 16 39.787000 -12.737000 -26.829000 23 T B 2 "THR " " OG1" 8 0 2 1 17.39 1943 23 + 1944 3 41.979000 -13.670000 -26.408000 23 T B 2 "THR " " CG2" 6 0 2 1 16.22 1944 23 + 1945 43 39.682000 -10.462000 -25.051000 23 T B 2 "THR " " H " 1 0 2 1 18.57 1945 23 + 1946 41 40.452000 -13.226000 -24.204000 23 T B 2 "THR " " HA " 1 0 2 1 16.02 1946 23 + 1947 41 41.477000 -11.583000 -26.583000 23 T B 2 "THR " " HB " 1 0 2 1 16.44 1947 23 + 1948 42 39.204000 -11.984000 -26.705000 23 T B 2 "THR " " HG1" 1 0 2 1 17.39 1948 23 + 1949 41 42.162000 -13.784000 -27.476000 23 T B 2 "THR " "HG21" 1 0 2 1 16.22 1949 23 + 1950 41 42.923000 -13.484000 -25.896000 23 T B 2 "THR " "HG22" 1 0 2 1 16.22 1950 23 + 1951 41 41.528000 -14.582000 -26.018000 23 T B 2 "THR " "HG23" 1 0 2 1 16.22 1951 23 + 1952 25 42.519000 -12.423000 -23.032000 24 V B 2 "VAL " " N " 7 0 2 1 14.49 1952 24 + 1953 3 43.634000 -11.914000 -22.258000 24 V B 2 "VAL " " CA " 6 0 2 1 16.6 1953 24 + 1954 2 44.939000 -12.611000 -22.601000 24 V B 2 "VAL " " C " 6 0 2 1 17.12 1954 24 + 1955 15 44.912000 -13.704000 -23.176000 24 V B 2 "VAL " " O " 8 0 2 1 17.36 1955 24 + 1956 3 43.333000 -12.056000 -20.722000 24 V B 2 "VAL " " CB " 6 0 2 1 14.5 1956 24 + 1957 3 41.934000 -11.511000 -20.494000 24 V B 2 "VAL " " CG1" 6 0 2 1 15.78 1957 24 + 1958 3 43.401000 -13.487000 -20.193000 24 V B 2 "VAL " " CG2" 6 0 2 1 13.45 1958 24 + 1959 43 42.204000 -13.368000 -22.865000 24 V B 2 "VAL " " H " 1 0 2 1 14.49 1959 24 + 1960 41 43.747000 -10.854000 -22.484000 24 V B 2 "VAL " " HA " 1 0 2 1 16.6 1960 24 + 1961 41 44.043000 -11.443000 -20.167000 24 V B 2 "VAL " " HB " 1 0 2 1 14.5 1961 24 + 1962 41 41.681000 -11.589000 -19.437000 24 V B 2 "VAL " "HG11" 1 0 2 1 15.78 1962 24 + 1963 41 41.897000 -10.465000 -20.799000 24 V B 2 "VAL " "HG12" 1 0 2 1 15.78 1963 24 + 1964 41 41.219000 -12.086000 -21.082000 24 V B 2 "VAL " "HG13" 1 0 2 1 15.78 1964 24 + 1965 41 43.180000 -13.491000 -19.126000 24 V B 2 "VAL " "HG21" 1 0 2 1 13.45 1965 24 + 1966 41 42.671000 -14.104000 -20.717000 24 V B 2 "VAL " "HG22" 1 0 2 1 13.45 1966 24 + 1967 41 44.401000 -13.889000 -20.358000 24 V B 2 "VAL " "HG23" 1 0 2 1 13.45 1967 24 + 1968 25 46.075000 -12.015000 -22.286000 25 S B 2 "SER " " N " 7 0 2 1 17.39 1968 25 + 1969 3 47.344000 -12.667000 -22.446000 25 S B 2 "SER " " CA " 6 0 2 1 19.25 1969 25 + 1970 2 48.303000 -12.061000 -21.459000 25 S B 2 "SER " " C " 6 0 2 1 17.98 1970 25 + 1971 15 48.153000 -10.926000 -20.978000 25 S B 2 "SER " " O " 8 0 2 1 20.09 1971 25 + 1972 3 47.880000 -12.500000 -23.887000 25 S B 2 "SER " " CB " 6 0 2 1 21.21 1972 25 + 1973 16 47.967000 -11.154000 -24.317000 25 S B 2 "SER " " OG " 8 0 2 1 27.74 1973 25 + 1974 43 46.067000 -11.073000 -21.921000 25 S B 2 "SER " " H " 1 0 2 1 17.39 1974 25 + 1975 41 47.230000 -13.729000 -22.228000 25 S B 2 "SER " " HA " 1 0 2 1 19.25 1975 25 + 1976 41 47.246000 -13.059000 -24.575000 25 S B 2 "SER " " HB3" 1 0 2 1 21.21 1976 25 + 1977 41 48.861000 -12.968000 -23.964000 25 S B 2 "SER " " HB2" 1 0 2 1 21.21 1977 25 + 1978 42 48.133000 -10.586000 -23.561000 25 S B 2 "SER " " HG " 1 0 2 1 27.74 1978 25 + 1979 25 49.302000 -12.861000 -21.096000 26 G B 2 "GLY " " N " 7 0 0 1 18.74 1979 26 + 1980 3 50.342000 -12.415000 -20.205000 26 G B 2 "GLY " " CA " 6 0 0 1 17.82 1980 26 + 1981 2 50.004000 -12.825000 -18.786000 26 G B 2 "GLY " " C " 6 0 0 1 20.01 1981 26 + 1982 15 50.861000 -12.595000 -17.940000 26 G B 2 "GLY " " O " 8 0 0 1 23.03 1982 26 + 1983 43 49.344000 -13.807000 -21.447000 26 G B 2 "GLY " " H " 1 0 0 1 18.74 1983 26 + 1984 41 50.426000 -11.330000 -20.259000 26 G B 2 "GLY " " HA3" 1 0 0 1 17.82 1984 26 + 1985 41 51.290000 -12.867000 -20.498000 26 G B 2 "GLY " " HA2" 1 0 0 1 17.82 1985 26 + 1986 25 48.849000 -13.425000 -18.455000 27 F B 2 "PHE " " N " 7 0 0 1 18.56 1986 27 + 1987 3 48.563000 -13.904000 -17.096000 27 F B 2 "PHE " " CA " 6 0 0 1 17.73 1987 27 + 1988 2 47.537000 -15.026000 -17.154000 27 F B 2 "PHE " " C " 6 0 0 1 18.21 1988 27 + 1989 15 46.823000 -15.173000 -18.157000 27 F B 2 "PHE " " O " 8 0 0 1 21.31 1989 27 + 1990 3 48.013000 -12.780000 -16.193000 27 F B 2 "PHE " " CB " 6 0 0 1 16.41 1990 27 + 1991 2 46.679000 -12.194000 -16.654000 27 F B 2 "PHE " " CG " 6 0 0 1 17.14 1991 27 + 1992 2 46.652000 -11.247000 -17.665000 27 F B 2 "PHE " " CD1" 6 0 0 1 16.29 1992 27 + 1993 2 45.499000 -12.593000 -16.041000 27 F B 2 "PHE " " CD2" 6 0 0 1 15.85 1993 27 + 1994 2 45.449000 -10.689000 -18.055000 27 F B 2 "PHE " " CE1" 6 0 0 1 15.84 1994 27 + 1995 2 44.295000 -12.052000 -16.430000 27 F B 2 "PHE " " CE2" 6 0 0 1 14.26 1995 27 + 1996 2 44.279000 -11.097000 -17.436000 27 F B 2 "PHE " " CZ " 6 0 0 1 17.5 1996 27 + 1997 43 48.133000 -13.563000 -19.154000 27 F B 2 "PHE " " H " 1 0 0 1 18.56 1997 27 + 1998 41 49.483000 -14.290000 -16.657000 27 F B 2 "PHE " " HA " 1 0 0 1 17.73 1998 27 + 1999 41 48.752000 -11.982000 -16.119000 27 F B 2 "PHE " " HB3" 1 0 0 1 16.41 1999 27 + 2000 41 47.911000 -13.153000 -15.174000 27 F B 2 "PHE " " HB2" 1 0 0 1 16.41 2000 27 + 2001 41 47.570000 -10.946000 -18.147000 27 F B 2 "PHE " " HD1" 1 0 0 1 16.29 2001 27 + 2002 41 45.523000 -13.332000 -15.254000 27 F B 2 "PHE " " HD2" 1 0 0 1 15.85 2002 27 + 2003 41 45.428000 -9.943000 -18.835000 27 F B 2 "PHE " " HE1" 1 0 0 1 15.84 2003 27 + 2004 41 43.380000 -12.372000 -15.954000 27 F B 2 "PHE " " HE2" 1 0 0 1 14.26 2004 27 + 2005 41 43.333000 -10.670000 -17.735000 27 F B 2 "PHE " " HZ " 1 0 0 1 17.5 2005 27 + 2006 25 47.411000 -15.830000 -16.114000 28 S B 2 "SER " " N " 7 0 0 1 19.56 2006 28 + 2007 3 46.436000 -16.908000 -16.082000 28 S B 2 "SER " " CA " 6 0 0 1 21.23 2007 28 + 2008 2 45.113000 -16.433000 -15.456000 28 S B 2 "SER " " C " 6 0 0 1 20.62 2008 28 + 2009 15 45.106000 -15.719000 -14.443000 28 S B 2 "SER " " O " 8 0 0 1 20.3 2009 28 + 2010 3 46.968000 -18.081000 -15.260000 28 S B 2 "SER " " CB " 6 0 0 1 23.53 2010 28 + 2011 16 46.024000 -19.159000 -15.232000 28 S B 2 "SER " " OG " 8 0 0 1 30.58 2011 28 + 2012 43 48.003000 -15.706000 -15.305000 28 S B 2 "SER " " H " 1 0 0 1 19.56 2012 28 + 2013 41 46.246000 -17.245000 -17.101000 28 S B 2 "SER " " HA " 1 0 0 1 21.23 2013 28 + 2014 41 47.170000 -17.749000 -14.242000 28 S B 2 "SER " " HB3" 1 0 0 1 23.53 2014 28 + 2015 41 47.906000 -18.431000 -15.692000 28 S B 2 "SER " " HB2" 1 0 0 1 23.53 2015 28 + 2016 42 46.279000 -19.825000 -15.874000 28 S B 2 "SER " " HG " 1 0 0 1 30.58 2016 28 + 2017 25 43.993000 -16.911000 -16.000000 29 L B 2 "LEU " " N " 7 0 0 1 18.64 2017 29 + 2018 3 42.710000 -16.543000 -15.451000 29 L B 2 "LEU " " CA " 6 0 0 1 20.7 2018 29 + 2019 2 42.420000 -17.248000 -14.128000 29 L B 2 "LEU " " C " 6 0 0 1 22.76 2019 29 + 2020 15 41.528000 -16.831000 -13.382000 29 L B 2 "LEU " " O " 8 0 0 1 22.97 2020 29 + 2021 3 41.611000 -16.838000 -16.474000 29 L B 2 "LEU " " CB " 6 0 0 1 17.15 2021 29 + 2022 3 41.524000 -15.822000 -17.629000 29 L B 2 "LEU " " CG " 6 0 0 1 17.5 2022 29 + 2023 3 40.508000 -16.336000 -18.618000 29 L B 2 "LEU " " CD1" 6 0 0 1 17.62 2023 29 + 2024 3 41.183000 -14.413000 -17.115000 29 L B 2 "LEU " " CD2" 6 0 0 1 16.81 2024 29 + 2025 43 44.043000 -17.531000 -16.796000 29 L B 2 "LEU " " H " 1 0 0 1 18.64 2025 29 + 2026 41 42.718000 -15.469000 -15.266000 29 L B 2 "LEU " " HA " 1 0 0 1 20.7 2026 29 + 2027 41 40.648000 -16.889000 -15.965000 29 L B 2 "LEU " " HB3" 1 0 0 1 17.15 2027 29 + 2028 41 41.757000 -17.838000 -16.883000 29 L B 2 "LEU " " HB2" 1 0 0 1 17.15 2028 29 + 2029 41 42.494000 -15.781000 -18.124000 29 L B 2 "LEU " " HG " 1 0 0 1 17.5 2029 29 + 2030 41 40.424000 -15.636000 -19.450000 29 L B 2 "LEU " "HD11" 1 0 0 1 17.62 2030 29 + 2031 41 40.825000 -17.309000 -18.993000 29 L B 2 "LEU " "HD12" 1 0 0 1 17.62 2031 29 + 2032 41 39.540000 -16.435000 -18.127000 29 L B 2 "LEU " "HD13" 1 0 0 1 17.62 2032 29 + 2033 41 41.130000 -13.722000 -17.956000 29 L B 2 "LEU " "HD21" 1 0 0 1 16.81 2033 29 + 2034 41 40.221000 -14.436000 -16.602000 29 L B 2 "LEU " "HD22" 1 0 0 1 16.81 2034 29 + 2035 41 41.956000 -14.082000 -16.422000 29 L B 2 "LEU " "HD23" 1 0 0 1 16.81 2035 29 + 2036 25 43.187000 -18.280000 -13.751000 30 T B 2 "THR " " N " 7 0 0 1 21.64 2036 30 + 2037 3 42.976000 -18.901000 -12.451000 30 T B 2 "THR " " CA " 6 0 0 1 23.14 2037 30 + 2038 2 43.527000 -18.003000 -11.315000 30 T B 2 "THR " " C " 6 0 0 1 24 2038 30 + 2039 15 43.037000 -18.018000 -10.171000 30 T B 2 "THR " " O " 8 0 0 1 26.72 2039 30 + 2040 3 43.653000 -20.318000 -12.432000 30 T B 2 "THR " " CB " 6 0 0 1 22.79 2040 30 + 2041 16 45.053000 -20.150000 -12.606000 30 T B 2 "THR " " OG1" 8 0 0 1 26.08 2041 30 + 2042 3 43.137000 -21.222000 -13.536000 30 T B 2 "THR " " CG2" 6 0 0 1 24.32 2042 30 + 2043 43 43.909000 -18.625000 -14.368000 30 T B 2 "THR " " H " 1 0 0 1 21.64 2043 30 + 2044 41 41.904000 -19.029000 -12.300000 30 T B 2 "THR " " HA " 1 0 0 1 23.14 2044 30 + 2045 41 43.467000 -20.790000 -11.467000 30 T B 2 "THR " " HB " 1 0 0 1 22.79 2045 30 + 2046 42 45.495000 -20.993000 -12.479000 30 T B 2 "THR " " HG1" 1 0 0 1 26.08 2046 30 + 2047 41 43.637000 -22.189000 -13.478000 30 T B 2 "THR " "HG21" 1 0 0 1 24.32 2047 30 + 2048 41 42.062000 -21.362000 -13.419000 30 T B 2 "THR " "HG22" 1 0 0 1 24.32 2048 30 + 2049 41 43.340000 -20.766000 -14.505000 30 T B 2 "THR " "HG23" 1 0 0 1 24.32 2049 30 + 2050 25 44.524000 -17.137000 -11.566000 31 G B 2 "GLY " " N " 7 0 0 1 20.88 2050 31 + 2051 3 45.126000 -16.338000 -10.518000 31 G B 2 "GLY " " CA " 6 0 0 1 15.23 2051 31 + 2052 2 44.585000 -14.934000 -10.391000 31 G B 2 "GLY " " C " 6 0 0 1 15.33 2052 31 + 2053 15 45.027000 -14.213000 -9.484000 31 G B 2 "GLY " " O " 8 0 0 1 15.41 2053 31 + 2054 43 44.874000 -17.029000 -12.507000 31 G B 2 "GLY " " H " 1 0 0 1 20.88 2054 31 + 2055 41 46.204000 -16.296000 -10.671000 31 G B 2 "GLY " " HA3" 1 0 0 1 15.23 2055 31 + 2056 41 45.017000 -16.854000 -9.564000 31 G B 2 "GLY " " HA2" 1 0 0 1 15.23 2056 31 + 2057 25 43.658000 -14.490000 -11.249000 32 Y B 2 "TYR " " N " 7 0 0 1 15.13 2057 32 + 2058 3 43.196000 -13.097000 -11.238000 32 Y B 2 "TYR " " CA " 6 0 0 1 14.68 2058 32 + 2059 2 41.710000 -12.987000 -11.520000 32 Y B 2 "TYR " " C " 6 0 0 1 14.32 2059 32 + 2060 15 41.143000 -13.846000 -12.189000 32 Y B 2 "TYR " " O " 8 0 0 1 17.57 2060 32 + 2061 3 43.891000 -12.222000 -12.307000 32 Y B 2 "TYR " " CB " 6 0 0 1 15.7 2061 32 + 2062 2 45.370000 -12.107000 -12.070000 32 Y B 2 "TYR " " CG " 6 0 0 1 16.43 2062 32 + 2063 2 46.196000 -13.092000 -12.594000 32 Y B 2 "TYR " " CD1" 6 0 0 1 16.49 2063 32 + 2064 2 45.858000 -11.081000 -11.286000 32 Y B 2 "TYR " " CD2" 6 0 0 1 16.88 2064 32 + 2065 2 47.535000 -13.059000 -12.321000 32 Y B 2 "TYR " " CE1" 6 0 0 1 19.32 2065 32 + 2066 2 47.200000 -11.036000 -11.012000 32 Y B 2 "TYR " " CE2" 6 0 0 1 18.33 2066 32 + 2067 2 48.011000 -12.032000 -11.533000 32 Y B 2 "TYR " " CZ " 6 0 0 1 21.5 2067 32 + 2068 16 49.354000 -12.005000 -11.246000 32 Y B 2 "TYR " " OH " 8 0 0 1 24.53 2068 32 + 2069 43 43.256000 -15.120000 -11.929000 32 Y B 2 "TYR " " H " 1 0 0 1 15.13 2069 32 + 2070 41 43.397000 -12.671000 -10.255000 32 Y B 2 "TYR " " HA " 1 0 0 1 14.68 2070 32 + 2071 41 43.445000 -11.227000 -12.307000 32 Y B 2 "TYR " " HB3" 1 0 0 1 15.7 2071 32 + 2072 41 43.714000 -12.648000 -13.295000 32 Y B 2 "TYR " " HB2" 1 0 0 1 15.7 2072 32 + 2073 41 45.779000 -13.874000 -13.211000 32 Y B 2 "TYR " " HD1" 1 0 0 1 16.49 2073 32 + 2074 41 45.185000 -10.330000 -10.899000 32 Y B 2 "TYR " " HD2" 1 0 0 1 16.88 2074 32 + 2075 41 48.186000 -13.823000 -12.719000 32 Y B 2 "TYR " " HE1" 1 0 0 1 19.32 2075 32 + 2076 41 47.601000 -10.238000 -10.404000 32 Y B 2 "TYR " " HE2" 1 0 0 1 18.33 2076 32 + 2077 42 49.556000 -11.219000 -10.733000 32 Y B 2 "TYR " " HH " 1 0 0 1 24.53 2077 32 + 2078 25 41.065000 -11.924000 -11.044000 33 G B 2 "GLY " " N " 7 0 2 1 14.65 2078 33 + 2079 3 39.686000 -11.730000 -11.411000 33 G B 2 "GLY " " CA " 6 0 2 1 14.8 2079 33 + 2080 2 39.614000 -10.832000 -12.656000 33 G B 2 "GLY " " C " 6 0 2 1 15.72 2080 33 + 2081 15 40.567000 -10.108000 -12.987000 33 G B 2 "GLY " " O " 8 0 2 1 15.72 2081 33 + 2082 43 41.543000 -11.273000 -10.438000 33 G B 2 "GLY " " H " 1 0 2 1 14.65 2082 33 + 2083 41 39.155000 -11.252000 -10.588000 33 G B 2 "GLY " " HA3" 1 0 2 1 14.8 2083 33 + 2084 41 39.230000 -12.695000 -11.632000 33 G B 2 "GLY " " HA2" 1 0 2 1 14.8 2084 33 + 2085 25 38.517000 -10.854000 -13.395000 34 V B 2 "VAL " " N " 7 0 2 1 14.94 2085 34 + 2086 3 38.293000 -9.944000 -14.502000 34 V B 2 "VAL " " CA " 6 0 2 1 14.19 2086 34 + 2087 2 36.941000 -9.277000 -14.227000 34 V B 2 "VAL " " C " 6 0 2 1 14.07 2087 34 + 2088 15 35.942000 -9.925000 -13.908000 34 V B 2 "VAL " " O " 8 0 2 1 12.92 2088 34 + 2089 3 38.247000 -10.687000 -15.870000 34 V B 2 "VAL " " CB " 6 0 2 1 13.39 2089 34 + 2090 3 37.964000 -9.743000 -17.027000 34 V B 2 "VAL " " CG1" 6 0 2 1 14.11 2090 34 + 2091 3 39.625000 -11.287000 -16.147000 34 V B 2 "VAL " " CG2" 6 0 2 1 16.22 2091 34 + 2092 43 37.789000 -11.526000 -13.198000 34 V B 2 "VAL " " H " 1 0 2 1 14.94 2092 34 + 2093 41 39.078000 -9.188000 -14.521000 34 V B 2 "VAL " " HA " 1 0 2 1 14.19 2093 34 + 2094 41 37.496000 -11.476000 -15.841000 34 V B 2 "VAL " " HB " 1 0 2 1 13.39 2094 34 + 2095 41 37.942000 -10.307000 -17.960000 34 V B 2 "VAL " "HG11" 1 0 2 1 14.11 2095 34 + 2096 41 37.000000 -9.258000 -16.873000 34 V B 2 "VAL " "HG12" 1 0 2 1 14.11 2096 34 + 2097 41 38.747000 -8.986000 -17.079000 34 V B 2 "VAL " "HG13" 1 0 2 1 14.11 2097 34 + 2098 41 39.608000 -11.811000 -17.103000 34 V B 2 "VAL " "HG21" 1 0 2 1 16.22 2098 34 + 2099 41 40.368000 -10.490000 -16.183000 34 V B 2 "VAL " "HG22" 1 0 2 1 16.22 2099 34 + 2100 41 39.883000 -11.988000 -15.353000 34 V B 2 "VAL " "HG23" 1 0 2 1 16.22 2100 34 + 2101 25 36.908000 -7.952000 -14.298000 35 N B 2 "ASN " " N " 7 0 2 1 12.04 2101 35 + 2102 3 35.716000 -7.133000 -14.065000 35 N B 2 "ASN " " CA " 6 0 2 1 12.5 2102 35 + 2103 2 35.261000 -6.595000 -15.412000 35 N B 2 "ASN " " C " 6 0 2 1 14.12 2103 35 + 2104 15 36.049000 -6.454000 -16.362000 35 N B 2 "ASN " " O " 8 0 2 1 15.61 2104 35 + 2105 3 36.000000 -5.913000 -13.189000 35 N B 2 "ASN " " CB " 6 0 2 1 12.12 2105 35 + 2106 2 36.279000 -6.196000 -11.729000 35 N B 2 "ASN " " CG " 6 0 2 1 14.94 2106 35 + 2107 15 35.683000 -5.576000 -10.848000 35 N B 2 "ASN " " OD1" 8 0 2 1 11.6 2107 35 + 2108 25 37.179000 -7.104000 -11.354000 35 N B 2 "ASN " " ND2" 7 0 2 1 13.74 2108 35 + 2109 43 37.746000 -7.437000 -14.527000 35 N B 2 "ASN " " H " 1 0 2 1 12.04 2109 35 + 2110 41 34.927000 -7.739000 -13.618000 35 N B 2 "ASN " " HA " 1 0 2 1 12.5 2110 35 + 2111 41 35.168000 -5.213000 -13.267000 35 N B 2 "ASN " " HB3" 1 0 2 1 12.12 2111 35 + 2112 41 36.834000 -5.353000 -13.612000 35 N B 2 "ASN " " HB2" 1 0 2 1 12.12 2112 35 + 2113 43 37.346000 -7.274000 -10.373000 35 N B 2 "ASN " "HD22" 1 0 2 1 13.74 2113 35 + 2114 43 37.694000 -7.623000 -12.051000 35 N B 2 "ASN " "HD21" 1 0 2 1 13.74 2114 35 + 2115 25 33.994000 -6.241000 -15.480000 36 W B 2 "TRP " " N " 7 0 2 1 12.47 2115 36 + 2116 3 33.417000 -5.665000 -16.660000 36 W B 2 "TRP " " CA " 6 0 2 1 12.22 2116 36 + 2117 2 32.828000 -4.341000 -16.173000 36 W B 2 "TRP " " C " 6 0 2 1 15.1 2117 36 + 2118 15 32.183000 -4.258000 -15.108000 36 W B 2 "TRP " " O " 8 0 2 1 10.7 2118 36 + 2119 3 32.319000 -6.588000 -17.212000 36 W B 2 "TRP " " CB " 6 0 2 1 14.82 2119 36 + 2120 2 32.823000 -7.791000 -17.999000 36 W B 2 "TRP " " CG " 6 0 2 1 15.53 2120 36 + 2121 2 32.881000 -9.043000 -17.458000 36 W B 2 "TRP " " CD1" 6 0 2 1 17.47 2121 36 + 2122 2 33.210000 -7.765000 -19.319000 36 W B 2 "TRP " " CD2" 6 0 2 1 16.99 2122 36 + 2123 25 33.295000 -9.810000 -18.442000 36 W B 2 "TRP " " NE1" 7 0 2 1 18.58 2123 36 + 2124 2 33.501000 -9.099000 -19.559000 36 W B 2 "TRP " " CE2" 6 0 2 1 17.54 2124 36 + 2125 2 33.342000 -6.798000 -20.310000 36 W B 2 "TRP " " CE3" 6 0 2 1 17.26 2125 36 + 2126 2 33.925000 -9.521000 -20.798000 36 W B 2 "TRP " " CZ2" 6 0 2 1 13.63 2126 36 + 2127 2 33.769000 -7.215000 -21.555000 36 W B 2 "TRP " " CZ3" 6 0 2 1 17.66 2127 36 + 2128 2 34.056000 -8.557000 -21.784000 36 W B 2 "TRP " " CH2" 6 0 2 1 17.17 2128 36 + 2129 43 33.389000 -6.372000 -14.682000 36 W B 2 "TRP " " H " 1 0 2 1 12.47 2129 36 + 2130 41 34.184000 -5.489000 -17.414000 36 W B 2 "TRP " " HA " 1 0 2 1 12.22 2130 36 + 2131 41 31.640000 -6.007000 -17.837000 36 W B 2 "TRP " " HB3" 1 0 2 1 14.82 2131 36 + 2132 41 31.691000 -6.932000 -16.391000 36 W B 2 "TRP " " HB2" 1 0 2 1 14.82 2132 36 + 2133 41 32.610000 -9.198000 -16.424000 36 W B 2 "TRP " " HD1" 1 0 2 1 17.47 2133 36 + 2134 43 33.417000 -10.801000 -18.293000 36 W B 2 "TRP " " HE1" 1 0 2 1 18.58 2134 36 + 2135 41 33.113000 -5.765000 -20.091000 36 W B 2 "TRP " " HE3" 1 0 2 1 17.26 2135 36 + 2136 41 34.140000 -10.566000 -20.968000 36 W B 2 "TRP " " HZ2" 1 0 2 1 13.63 2136 36 + 2137 41 33.881000 -6.499000 -22.355000 36 W B 2 "TRP " " HZ3" 1 0 2 1 17.66 2137 36 + 2138 41 34.391000 -8.837000 -22.772000 36 W B 2 "TRP " " HH2" 1 0 2 1 17.17 2138 36 + 2139 25 33.131000 -3.299000 -16.938000 37 V B 2 "VAL " " N " 7 0 2 1 15.2 2139 37 + 2140 3 32.776000 -1.917000 -16.652000 37 V B 2 "VAL " " CA " 6 0 2 1 15.14 2140 37 + 2141 2 32.253000 -1.258000 -17.932000 37 V B 2 "VAL " " C " 6 0 2 1 17.29 2141 37 + 2142 15 32.809000 -1.501000 -19.013000 37 V B 2 "VAL " " O " 8 0 2 1 16.71 2142 37 + 2143 3 34.068000 -1.203000 -16.128000 37 V B 2 "VAL " " CB " 6 0 2 1 13.69 2143 37 + 2144 3 33.844000 0.333000 -16.052000 37 V B 2 "VAL " " CG1" 6 0 2 1 14.15 2144 37 + 2145 3 34.437000 -1.713000 -14.764000 37 V B 2 "VAL " " CG2" 6 0 2 1 11.06 2145 37 + 2146 43 33.648000 -3.435000 -17.795000 37 V B 2 "VAL " " H " 1 0 2 1 15.2 2146 37 + 2147 41 32.004000 -1.888000 -15.883000 37 V B 2 "VAL " " HA " 1 0 2 1 15.14 2147 37 + 2148 41 34.889000 -1.407000 -16.816000 37 V B 2 "VAL " " HB " 1 0 2 1 13.69 2148 37 + 2149 41 34.751000 0.815000 -15.686000 37 V B 2 "VAL " "HG11" 1 0 2 1 14.15 2149 37 + 2150 41 33.605000 0.715000 -17.044000 37 V B 2 "VAL " "HG12" 1 0 2 1 14.15 2150 37 + 2151 41 33.019000 0.547000 -15.372000 37 V B 2 "VAL " "HG13" 1 0 2 1 14.15 2151 37 + 2152 41 35.337000 -1.205000 -14.417000 37 V B 2 "VAL " "HG21" 1 0 2 1 11.06 2152 37 + 2153 41 33.620000 -1.518000 -14.069000 37 V B 2 "VAL " "HG22" 1 0 2 1 11.06 2153 37 + 2154 41 34.622000 -2.786000 -14.815000 37 V B 2 "VAL " "HG23" 1 0 2 1 11.06 2154 37 + 2155 25 31.210000 -0.428000 -17.916000 38 R B 2 "ARG " " N " 7 0 2 1 16.8 2155 38 + 2156 3 30.857000 0.277000 -19.152000 38 R B 2 "ARG " " CA " 6 0 2 1 16.44 2156 38 + 2157 2 30.823000 1.793000 -18.933000 38 R B 2 "ARG " " C " 6 0 2 1 16.96 2157 38 + 2158 15 30.878000 2.297000 -17.796000 38 R B 2 "ARG " " O " 8 0 2 1 15.67 2158 38 + 2159 3 29.499000 -0.191000 -19.693000 38 R B 2 "ARG " " CB " 6 0 2 1 16.22 2159 38 + 2160 3 28.318000 0.185000 -18.834000 38 R B 2 "ARG " " CG " 6 0 2 1 17.29 2160 38 + 2161 3 27.067000 -0.424000 -19.381000 38 R B 2 "ARG " " CD " 6 0 2 1 19.24 2161 38 + 2162 25 25.955000 -0.020000 -18.550000 38 R B 2 "ARG " " NE " 7 0 2 1 24.47 2162 38 + 2163 2 24.713000 -0.499000 -18.711000 38 R B 2 "ARG " " CZ " 6 0 2 1 24.31 2163 38 + 2164 25 24.418000 -1.371000 -19.674000 38 R B 2 "ARG " " NH1" 7 0 2 1 23.72 2164 38 + 2165 31 23.760000 -0.095000 -17.866000 38 R B 2 "ARG " " NH2" 7 1 2 1 22.92 2165 38 + 2166 43 30.682000 -0.296000 -17.065000 38 R B 2 "ARG " " H " 1 0 2 1 16.8 2166 38 + 2167 41 31.618000 0.057000 -19.901000 38 R B 2 "ARG " " HA " 1 0 2 1 16.44 2167 38 + 2168 41 29.517000 -1.272000 -19.828000 38 R B 2 "ARG " " HB3" 1 0 2 1 16.22 2168 38 + 2169 41 29.355000 0.205000 -20.698000 38 R B 2 "ARG " " HB2" 1 0 2 1 16.22 2169 38 + 2170 41 28.215000 1.270000 -18.814000 38 R B 2 "ARG " " HG3" 1 0 2 1 17.29 2170 38 + 2171 41 28.481000 -0.172000 -17.817000 38 R B 2 "ARG " " HG2" 1 0 2 1 17.29 2171 38 + 2172 41 27.155000 -1.510000 -19.366000 38 R B 2 "ARG " " HD3" 1 0 2 1 19.24 2172 38 + 2173 41 26.906000 -0.070000 -20.399000 38 R B 2 "ARG " " HD2" 1 0 2 1 19.24 2173 38 + 2174 43 26.146000 0.654000 -17.822000 38 R B 2 "ARG " " HE " 1 0 2 1 24.47 2174 38 + 2175 43 23.473000 -1.715000 -19.772000 38 R B 2 "ARG " "HH12" 1 0 2 1 23.72 2175 38 + 2176 43 25.139000 -1.688000 -20.306000 38 R B 2 "ARG " "HH11" 1 0 2 1 23.72 2176 38 + 2177 44 22.816000 -0.441000 -17.966000 38 R B 2 "ARG " "HH22" 1 0 2 1 22.92 2177 38 + 2178 44 23.983000 0.557000 -17.127000 38 R B 2 "ARG " "HH21" 1 0 2 1 22.92 2178 38 + 2179 25 30.847000 2.556000 -20.012000 39 Q B 2 "GLN " " N " 7 0 2 1 16.49 2179 39 + 2180 3 30.822000 4.002000 -19.917000 39 Q B 2 "GLN " " CA " 6 0 2 1 16.61 2180 39 + 2181 2 29.917000 4.541000 -21.015000 39 Q B 2 "GLN " " C " 6 0 2 1 19.66 2181 39 + 2182 15 30.293000 4.444000 -22.195000 39 Q B 2 "GLN " " O " 8 0 2 1 19.28 2182 39 + 2183 3 32.225000 4.536000 -20.080000 39 Q B 2 "GLN " " CB " 6 0 2 1 13.66 2183 39 + 2184 3 32.281000 6.044000 -20.029000 39 Q B 2 "GLN " " CG " 6 0 2 1 15.22 2184 39 + 2185 2 33.716000 6.492000 -19.925000 39 Q B 2 "GLN " " CD " 6 0 2 1 17.59 2185 39 + 2186 15 34.624000 5.852000 -20.471000 39 Q B 2 "GLN " " OE1" 8 0 2 1 21 2186 39 + 2187 25 33.981000 7.526000 -19.143000 39 Q B 2 "GLN " " NE2" 7 0 2 1 16.29 2187 39 + 2188 43 30.884000 2.133000 -20.929000 39 Q B 2 "GLN " " H " 1 0 2 1 16.49 2188 39 + 2189 41 30.430000 4.297000 -18.944000 39 Q B 2 "GLN " " HA " 1 0 2 1 16.61 2189 39 + 2190 41 32.636000 4.190000 -21.028000 39 Q B 2 "GLN " " HB3" 1 0 2 1 13.66 2190 39 + 2191 41 32.863000 4.123000 -19.298000 39 Q B 2 "GLN " " HB2" 1 0 2 1 13.66 2191 39 + 2192 41 31.726000 6.399000 -19.161000 39 Q B 2 "GLN " " HG3" 1 0 2 1 15.22 2192 39 + 2193 41 31.837000 6.455000 -20.936000 39 Q B 2 "GLN " " HG2" 1 0 2 1 15.22 2193 39 + 2194 43 34.931000 7.856000 -19.047000 39 Q B 2 "GLN " "HE22" 1 0 2 1 16.29 2194 39 + 2195 43 33.234000 7.985000 -18.642000 39 Q B 2 "GLN " "HE21" 1 0 2 1 16.29 2195 39 + 2196 25 28.701000 5.043000 -20.748000 40 P B 2 "PRO " " N " 7 0 0 1 21.08 2196 40 + 2197 3 27.815000 5.638000 -21.748000 40 P B 2 "PRO " " CA " 6 0 0 1 23.48 2197 40 + 2198 2 28.489000 6.863000 -22.344000 40 P B 2 "PRO " " C " 6 0 0 1 25.08 2198 40 + 2199 15 29.371000 7.454000 -21.699000 40 P B 2 "PRO " " O " 8 0 0 1 23.75 2199 40 + 2200 3 26.529000 5.963000 -20.992000 40 P B 2 "PRO " " CB " 6 0 0 1 23.01 2200 40 + 2201 3 26.591000 5.019000 -19.823000 40 P B 2 "PRO " " CG " 6 0 0 1 23.55 2201 40 + 2202 3 28.061000 5.081000 -19.433000 40 P B 2 "PRO " " CD " 6 0 0 1 23.25 2202 40 + 2203 41 27.607000 4.913000 -22.534000 40 P B 2 "PRO " " HA " 1 0 0 1 23.48 2203 40 + 2204 41 25.672000 5.707000 -21.615000 40 P B 2 "PRO " " HB3" 1 0 0 1 23.01 2204 40 + 2205 41 26.576000 6.989000 -20.628000 40 P B 2 "PRO " " HB2" 1 0 0 1 23.01 2205 40 + 2206 41 26.352000 4.011000 -20.163000 40 P B 2 "PRO " " HG3" 1 0 0 1 23.55 2206 40 + 2207 41 25.986000 5.417000 -19.008000 40 P B 2 "PRO " " HG2" 1 0 0 1 23.55 2207 40 + 2208 41 28.266000 6.043000 -18.964000 40 P B 2 "PRO " " HD2" 1 0 0 1 23.25 2208 40 + 2209 41 28.323000 4.178000 -18.882000 40 P B 2 "PRO " " HD3" 1 0 0 1 23.25 2209 40 + 2210 25 28.123000 7.263000 -23.564000 41 P B 2 "PRO " " N " 7 0 0 1 30.06 2210 41 + 2211 3 28.678000 8.423000 -24.256000 41 P B 2 "PRO " " CA " 6 0 0 1 30.5 2211 41 + 2212 2 28.669000 9.636000 -23.356000 41 P B 2 "PRO " " C " 6 0 0 1 30.23 2212 41 + 2213 15 27.635000 9.988000 -22.788000 41 P B 2 "PRO " " O " 8 0 0 1 29.21 2213 41 + 2214 3 27.804000 8.588000 -25.478000 41 P B 2 "PRO " " CB " 6 0 0 1 32.64 2214 41 + 2215 3 27.402000 7.162000 -25.789000 41 P B 2 "PRO " " CG " 6 0 0 1 33.24 2215 41 + 2216 3 27.101000 6.616000 -24.394000 41 P B 2 "PRO " " CD " 6 0 0 1 31.51 2216 41 + 2217 41 29.700000 8.207000 -24.566000 41 P B 2 "PRO " " HA " 1 0 0 1 30.5 2217 41 + 2218 41 28.405000 8.979000 -26.299000 41 P B 2 "PRO " " HB3" 1 0 0 1 32.64 2218 41 + 2219 41 26.916000 9.161000 -25.210000 41 P B 2 "PRO " " HB2" 1 0 0 1 32.64 2219 41 + 2220 41 28.259000 6.631000 -26.204000 41 P B 2 "PRO " " HG3" 1 0 0 1 33.24 2220 41 + 2221 41 26.484000 7.169000 -26.376000 41 P B 2 "PRO " " HG2" 1 0 0 1 33.24 2221 41 + 2222 41 26.114000 6.957000 -24.080000 41 P B 2 "PRO " " HD2" 1 0 0 1 31.51 2222 41 + 2223 41 27.262000 5.538000 -24.387000 41 P B 2 "PRO " " HD3" 1 0 0 1 31.51 2223 41 + 2224 25 29.880000 10.146000 -23.151000 42 G B 2 "GLY " " N " 7 0 0 1 32.56 2224 42 + 2225 3 30.141000 11.317000 -22.331000 42 G B 2 "GLY " " CA " 6 0 0 1 32.56 2225 42 + 2226 2 29.638000 11.183000 -20.900000 42 G B 2 "GLY " " C " 6 0 0 1 34.06 2226 42 + 2227 15 29.242000 12.183000 -20.297000 42 G B 2 "GLY " " O " 8 0 0 1 33.26 2227 42 + 2228 43 30.688000 9.716000 -23.578000 42 G B 2 "GLY " " H " 1 0 0 1 32.56 2228 42 + 2229 41 29.685000 12.192000 -22.794000 42 G B 2 "GLY " " HA3" 1 0 0 1 32.56 2229 42 + 2230 41 31.212000 11.520000 -22.320000 42 G B 2 "GLY " " HA2" 1 0 0 1 32.56 2230 42 + 2231 25 29.598000 9.956000 -20.355000 43 K B 2 "LYS " " N " 7 0 0 1 32 2231 43 + 2232 3 29.167000 9.719000 -18.989000 43 K B 2 "LYS " " CA " 6 0 0 1 29.32 2232 43 + 2233 2 30.296000 9.085000 -18.188000 43 K B 2 "LYS " " C " 6 0 0 1 24.44 2233 43 + 2234 15 31.385000 8.866000 -18.723000 43 K B 2 "LYS " " O " 8 0 0 1 22.52 2234 43 + 2235 3 27.964000 8.798000 -18.987000 43 K B 2 "LYS " " CB " 6 0 0 1 33.08 2235 43 + 2236 3 26.579000 9.402000 -18.820000 43 K B 2 "LYS " " CG " 6 0 0 1 41.04 2236 43 + 2237 3 26.207000 10.427000 -19.882000 43 K B 2 "LYS " " CD " 6 0 0 1 46.43 2237 43 + 2238 3 24.730000 10.769000 -19.782000 43 K B 2 "LYS " " CE " 6 0 0 1 50.36 2238 43 + 2239 32 24.442000 12.021000 -20.462000 43 K B 2 "LYS " " NZ " 7 1 0 1 53.25 2239 43 + 2240 43 29.875000 9.152000 -20.900000 43 K B 2 "LYS " " H " 1 0 0 1 32 2240 43 + 2241 41 28.892000 10.669000 -18.530000 43 K B 2 "LYS " " HA " 1 0 0 1 29.32 2241 43 + 2242 41 28.109000 8.025000 -18.232000 43 K B 2 "LYS " " HB3" 1 0 0 1 33.08 2242 43 + 2243 41 27.980000 8.189000 -19.891000 43 K B 2 "LYS " " HB2" 1 0 0 1 33.08 2243 43 + 2244 41 26.501000 9.859000 -17.834000 43 K B 2 "LYS " " HG3" 1 0 0 1 41.04 2244 43 + 2245 41 25.836000 8.605000 -18.812000 43 K B 2 "LYS " " HG2" 1 0 0 1 41.04 2245 43 + 2246 41 26.419000 10.019000 -20.870000 43 K B 2 "LYS " " HD3" 1 0 0 1 46.43 2246 43 + 2247 41 26.799000 11.331000 -19.738000 43 K B 2 "LYS " " HD2" 1 0 0 1 46.43 2247 43 + 2248 41 24.447000 10.852000 -18.733000 43 K B 2 "LYS " " HE3" 1 0 0 1 50.36 2248 43 + 2249 41 24.141000 9.969000 -20.230000 43 K B 2 "LYS " " HE2" 1 0 0 1 50.36 2249 43 + 2250 44 24.692000 11.940000 -21.437000 43 K B 2 "LYS " " HZ1" 1 0 0 1 53.25 2250 43 + 2251 44 23.457000 12.229000 -20.383000 43 K B 2 "LYS " " HZ2" 1 0 0 1 53.25 2251 43 + 2252 44 24.977000 12.766000 -20.039000 43 K B 2 "LYS " " HZ3" 1 0 0 1 53.25 2252 43 + 2253 25 30.070000 8.772000 -16.915000 44 G B 2 "GLY " " N " 7 0 0 1 20.86 2253 44 + 2254 3 31.065000 8.194000 -16.044000 44 G B 2 "GLY " " CA " 6 0 0 1 17.04 2254 44 + 2255 2 31.052000 6.678000 -16.109000 44 G B 2 "GLY " " C " 6 0 0 1 16.3 2255 44 + 2256 15 30.279000 6.074000 -16.851000 44 G B 2 "GLY " " O " 8 0 0 1 17.97 2256 44 + 2257 43 29.160000 8.937000 -16.508000 44 G B 2 "GLY " " H " 1 0 0 1 20.86 2257 44 + 2258 41 30.880000 8.515000 -15.019000 44 G B 2 "GLY " " HA3" 1 0 0 1 17.04 2258 44 + 2259 41 32.052000 8.561000 -16.327000 44 G B 2 "GLY " " HA2" 1 0 0 1 17.04 2259 44 + 2260 25 31.920000 6.031000 -15.345000 45 L B 2 "LEU " " N " 7 0 0 1 17.07 2260 45 + 2261 3 32.060000 4.576000 -15.391000 45 L B 2 "LEU " " CA " 6 0 0 1 16.32 2261 45 + 2262 2 30.990000 3.891000 -14.573000 45 L B 2 "LEU " " C " 6 0 0 1 14.23 2262 45 + 2263 15 30.569000 4.453000 -13.551000 45 L B 2 "LEU " " O " 8 0 0 1 14.47 2263 45 + 2264 3 33.448000 4.219000 -14.882000 45 L B 2 "LEU " " CB " 6 0 0 1 14.93 2264 45 + 2265 3 34.611000 4.833000 -15.668000 45 L B 2 "LEU " " CG " 6 0 0 1 17.81 2265 45 + 2266 3 35.896000 4.633000 -14.878000 45 L B 2 "LEU " " CD1" 6 0 0 1 16.14 2266 45 + 2267 3 34.671000 4.224000 -17.083000 45 L B 2 "LEU " " CD2" 6 0 0 1 16.36 2267 45 + 2268 43 32.511000 6.544000 -14.706000 45 L B 2 "LEU " " H " 1 0 0 1 17.07 2268 45 + 2269 41 31.972000 4.248000 -16.427000 45 L B 2 "LEU " " HA " 1 0 0 1 16.32 2269 45 + 2270 41 33.558000 3.135000 -14.865000 45 L B 2 "LEU " " HB3" 1 0 0 1 14.93 2270 45 + 2271 41 33.532000 4.504000 -13.833000 45 L B 2 "LEU " " HB2" 1 0 0 1 14.93 2271 45 + 2272 41 34.432000 5.904000 -15.764000 45 L B 2 "LEU " " HG " 1 0 0 1 17.81 2272 45 + 2273 41 36.732000 5.066000 -15.427000 45 L B 2 "LEU " "HD11" 1 0 0 1 16.14 2273 45 + 2274 41 35.807000 5.122000 -13.908000 45 L B 2 "LEU " "HD12" 1 0 0 1 16.14 2274 45 + 2275 41 36.071000 3.567000 -14.732000 45 L B 2 "LEU " "HD13" 1 0 0 1 16.14 2275 45 + 2276 41 35.501000 4.666000 -17.635000 45 L B 2 "LEU " "HD21" 1 0 0 1 16.36 2276 45 + 2277 41 34.818000 3.146000 -17.009000 45 L B 2 "LEU " "HD22" 1 0 0 1 16.36 2277 45 + 2278 41 33.737000 4.428000 -17.607000 45 L B 2 "LEU " "HD23" 1 0 0 1 16.36 2278 45 + 2279 25 30.543000 2.712000 -15.005000 46 E B 2 "GLU " " N " 7 0 2 1 14.33 2279 46 + 2280 3 29.525000 1.952000 -14.307000 46 E B 2 "GLU " " CA " 6 0 2 1 16.01 2280 46 + 2281 2 30.016000 0.532000 -14.152000 46 E B 2 "GLU " " C " 6 0 2 1 16.21 2281 46 + 2282 15 30.392000 -0.055000 -15.174000 46 E B 2 "GLU " " O " 8 0 2 1 15.95 2282 46 + 2283 3 28.279000 1.958000 -15.119000 46 E B 2 "GLU " " CB " 6 0 2 1 16.89 2283 46 + 2284 3 27.088000 1.257000 -14.509000 46 E B 2 "GLU " " CG " 6 0 2 1 24.86 2284 46 + 2285 2 25.834000 1.283000 -15.382000 46 E B 2 "GLU " " CD " 6 0 2 1 28.86 2285 46 + 2286 15 25.737000 2.058000 -16.344000 46 E B 2 "GLU " " OE1" 8 0 2 1 34.68 2286 46 + 2287 18 24.934000 0.506000 -15.087000 46 E B 2 "GLU " " OE2" 8 -1 2 1 33.57 2287 46 + 2288 43 30.915000 2.311000 -15.854000 46 E B 2 "GLU " " H " 1 0 2 1 14.33 2288 46 + 2289 41 29.336000 2.391000 -13.328000 46 E B 2 "GLU " " HA " 1 0 2 1 16.01 2289 46 + 2290 41 28.486000 1.528000 -16.099000 46 E B 2 "GLU " " HB3" 1 0 2 1 16.89 2290 46 + 2291 41 28.008000 2.987000 -15.355000 46 E B 2 "GLU " " HB2" 1 0 2 1 16.89 2291 46 + 2292 41 26.863000 1.703000 -13.540000 46 E B 2 "GLU " " HG3" 1 0 2 1 24.86 2292 46 + 2293 41 27.352000 0.223000 -14.287000 46 E B 2 "GLU " " HG2" 1 0 2 1 24.86 2293 46 + 2294 25 30.054000 -0.021000 -12.931000 47 W B 2 "TRP " " N " 7 0 2 1 14.23 2294 47 + 2295 3 30.489000 -1.404000 -12.698000 47 W B 2 "TRP " " CA " 6 0 2 1 16.28 2295 47 + 2296 2 29.367000 -2.395000 -13.051000 47 W B 2 "TRP " " C " 6 0 2 1 16.02 2296 47 + 2297 15 28.195000 -2.206000 -12.679000 47 W B 2 "TRP " " O " 8 0 2 1 17.99 2297 47 + 2298 3 30.924000 -1.573000 -11.210000 47 W B 2 "TRP " " CB " 6 0 2 1 15.69 2298 47 + 2299 2 31.604000 -2.899000 -10.816000 47 W B 2 "TRP " " CG " 6 0 2 1 14.2 2299 47 + 2300 2 32.942000 -3.087000 -11.073000 47 W B 2 "TRP " " CD1" 6 0 2 1 15.76 2300 47 + 2301 2 31.021000 -4.005000 -10.200000 47 W B 2 "TRP " " CD2" 6 0 2 1 16.79 2301 47 + 2302 25 33.205000 -4.291000 -10.624000 47 W B 2 "TRP " " NE1" 7 0 2 1 15.94 2302 47 + 2303 2 32.102000 -4.884000 -10.109000 47 W B 2 "TRP " " CE2" 6 0 2 1 17.8 2303 47 + 2304 2 29.775000 -4.420000 -9.716000 47 W B 2 "TRP " " CE3" 6 0 2 1 18.06 2304 47 + 2305 2 31.961000 -6.149000 -9.535000 47 W B 2 "TRP " " CZ2" 6 0 2 1 14.61 2305 47 + 2306 2 29.641000 -5.683000 -9.148000 47 W B 2 "TRP " " CZ3" 6 0 2 1 14.08 2306 47 + 2307 2 30.714000 -6.542000 -9.062000 47 W B 2 "TRP " " CH2" 6 0 2 1 14.96 2307 47 + 2308 43 29.776000 0.518000 -12.124000 47 W B 2 "TRP " " H " 1 0 2 1 14.23 2308 47 + 2309 41 31.348000 -1.610000 -13.337000 47 W B 2 "TRP " " HA " 1 0 2 1 16.28 2309 47 + 2310 41 30.062000 -1.407000 -10.564000 47 W B 2 "TRP " " HB3" 1 0 2 1 15.69 2310 47 + 2311 41 31.571000 -0.742000 -10.930000 47 W B 2 "TRP " " HB2" 1 0 2 1 15.69 2311 47 + 2312 41 33.515000 -2.306000 -11.552000 47 W B 2 "TRP " " HD1" 1 0 2 1 15.76 2312 47 + 2313 43 34.142000 -4.661000 -10.690000 47 W B 2 "TRP " " HE1" 1 0 2 1 15.94 2313 47 + 2314 41 28.922000 -3.761000 -9.784000 47 W B 2 "TRP " " HE3" 1 0 2 1 18.06 2314 47 + 2315 41 32.814000 -6.807000 -9.463000 47 W B 2 "TRP " " HZ2" 1 0 2 1 14.61 2315 47 + 2316 41 28.683000 -6.004000 -8.765000 47 W B 2 "TRP " " HZ3" 1 0 2 1 14.08 2316 47 + 2317 41 30.586000 -7.522000 -8.626000 47 W B 2 "TRP " " HH2" 1 0 2 1 14.96 2317 47 + 2318 25 29.689000 -3.439000 -13.823000 48 L B 2 "LEU " " N " 7 0 2 1 12.01 2318 48 + 2319 3 28.701000 -4.440000 -14.206000 48 L B 2 "LEU " " CA " 6 0 2 1 12.15 2319 48 + 2320 2 28.826000 -5.725000 -13.415000 48 L B 2 "LEU " " C " 6 0 2 1 12.97 2320 48 + 2321 15 27.803000 -6.295000 -13.022000 48 L B 2 "LEU " " O " 8 0 2 1 13.25 2321 48 + 2322 3 28.812000 -4.766000 -15.708000 48 L B 2 "LEU " " CB " 6 0 2 1 12.88 2322 48 + 2323 3 28.613000 -3.554000 -16.634000 48 L B 2 "LEU " " CG " 6 0 2 1 18.4 2323 48 + 2324 3 28.852000 -3.959000 -18.075000 48 L B 2 "LEU " " CD1" 6 0 2 1 18.9 2324 48 + 2325 3 27.210000 -2.998000 -16.481000 48 L B 2 "LEU " " CD2" 6 0 2 1 15.5 2325 48 + 2326 43 30.636000 -3.548000 -14.155000 48 L B 2 "LEU " " H " 1 0 2 1 12.01 2326 48 + 2327 41 27.710000 -4.025000 -14.022000 48 L B 2 "LEU " " HA " 1 0 2 1 12.15 2327 48 + 2328 41 28.088000 -5.539000 -15.964000 48 L B 2 "LEU " " HB3" 1 0 2 1 12.88 2328 48 + 2329 41 29.783000 -5.218000 -15.909000 48 L B 2 "LEU " " HB2" 1 0 2 1 12.88 2329 48 + 2330 41 29.331000 -2.780000 -16.361000 48 L B 2 "LEU " " HG " 1 0 2 1 18.4 2330 48 + 2331 41 28.709000 -3.095000 -18.724000 48 L B 2 "LEU " "HD11" 1 0 2 1 18.9 2331 48 + 2332 41 29.871000 -4.330000 -18.184000 48 L B 2 "LEU " "HD12" 1 0 2 1 18.9 2332 48 + 2333 41 28.148000 -4.743000 -18.354000 48 L B 2 "LEU " "HD13" 1 0 2 1 18.9 2333 48 + 2334 41 27.084000 -2.141000 -17.142000 48 L B 2 "LEU " "HD21" 1 0 2 1 15.5 2334 48 + 2335 41 26.483000 -3.767000 -16.742000 48 L B 2 "LEU " "HD22" 1 0 2 1 15.5 2335 48 + 2336 41 27.053000 -2.686000 -15.449000 48 L B 2 "LEU " "HD23" 1 0 2 1 15.5 2336 48 + 2337 25 30.035000 -6.171000 -13.084000 49 G B 2 "GLY " " N " 7 0 2 1 13.08 2337 49 + 2338 3 30.211000 -7.432000 -12.404000 49 G B 2 "GLY " " CA " 6 0 2 1 12.99 2338 49 + 2339 2 31.609000 -7.968000 -12.579000 49 G B 2 "GLY " " C " 6 0 2 1 14.15 2339 49 + 2340 15 32.454000 -7.299000 -13.190000 49 G B 2 "GLY " " O " 8 0 2 1 13.72 2340 49 + 2341 43 30.854000 -5.624000 -13.308000 49 G B 2 "GLY " " H " 1 0 2 1 13.08 2341 49 + 2342 41 29.494000 -8.156000 -12.791000 49 G B 2 "GLY " " HA3" 1 0 2 1 12.99 2342 49 + 2343 41 30.002000 -7.304000 -11.342000 49 G B 2 "GLY " " HA2" 1 0 2 1 12.99 2343 49 + 2344 25 31.859000 -9.164000 -12.059000 50 M B 2 "MET " " N " 7 0 2 1 13.88 2344 50 + 2345 3 33.170000 -9.785000 -12.130000 50 M B 2 "MET " " CA " 6 0 2 1 13.06 2345 50 + 2346 2 33.103000 -11.301000 -12.006000 50 M B 2 "MET " " C " 6 0 2 1 14.12 2346 50 + 2347 15 32.080000 -11.876000 -11.620000 50 M B 2 "MET " " O " 8 0 2 1 13.38 2347 50 + 2348 3 34.037000 -9.246000 -11.017000 50 M B 2 "MET " " CB " 6 0 2 1 13.98 2348 50 + 2349 3 33.638000 -9.738000 -9.612000 50 M B 2 "MET " " CG " 6 0 2 1 12.71 2349 50 + 2350 49 34.588000 -8.921000 -8.354000 50 M B 2 "MET " " SD " 16 0 2 1 16.17 2350 50 + 2351 3 36.130000 -9.691000 -8.681000 50 M B 2 "MET " " CE " 6 0 2 1 9.57 2351 50 + 2352 43 31.123000 -9.676000 -11.593000 50 M B 2 "MET " " H " 1 0 2 1 13.88 2352 50 + 2353 41 33.628000 -9.531000 -13.086000 50 M B 2 "MET " " HA " 1 0 2 1 13.06 2353 50 + 2354 41 34.016000 -8.156000 -11.038000 50 M B 2 "MET " " HB3" 1 0 2 1 13.98 2354 50 + 2355 41 35.077000 -9.509000 -11.210000 50 M B 2 "MET " " HB2" 1 0 2 1 13.98 2355 50 + 2356 41 33.797000 -10.814000 -9.546000 50 M B 2 "MET " " HG3" 1 0 2 1 12.71 2356 50 + 2357 41 32.578000 -9.546000 -9.448000 50 M B 2 "MET " " HG2" 1 0 2 1 12.71 2357 50 + 2358 41 36.881000 -9.311000 -7.988000 50 M B 2 "MET " " HE1" 1 0 2 1 9.57 2358 50 + 2359 41 36.032000 -10.769000 -8.555000 50 M B 2 "MET " " HE2" 1 0 2 1 9.57 2359 50 + 2360 41 36.437000 -9.471000 -9.704000 50 M B 2 "MET " " HE3" 1 0 2 1 9.57 2360 50 + 2361 25 34.218000 -11.932000 -12.345000 51 I B 2 "ILE " " N " 7 0 2 1 15.02 2361 51 + 2362 3 34.414000 -13.350000 -12.139000 51 I B 2 "ILE " " CA " 6 0 2 1 14.89 2362 51 + 2363 2 35.837000 -13.422000 -11.570000 51 I B 2 "ILE " " C " 6 0 2 1 15.19 2363 51 + 2364 15 36.815000 -12.769000 -12.018000 51 I B 2 "ILE " " O " 8 0 2 1 10.95 2364 51 + 2365 3 34.244000 -14.146000 -13.491000 51 I B 2 "ILE " " CB " 6 0 2 1 14.38 2365 51 + 2366 3 34.357000 -15.655000 -13.155000 51 I B 2 "ILE " " CG1" 6 0 2 1 14.06 2366 51 + 2367 3 35.237000 -13.655000 -14.574000 51 I B 2 "ILE " " CG2" 6 0 2 1 11.62 2367 51 + 2368 3 33.777000 -16.639000 -14.218000 51 I B 2 "ILE " " CD1" 6 0 2 1 12.56 2368 51 + 2369 43 34.979000 -11.420000 -12.768000 51 I B 2 "ILE " " H " 1 0 2 1 15.02 2369 51 + 2370 41 33.702000 -13.718000 -11.401000 51 I B 2 "ILE " " HA " 1 0 2 1 14.89 2370 51 + 2371 41 33.235000 -13.963000 -13.859000 51 I B 2 "ILE " " HB " 1 0 2 1 14.38 2371 51 + 2372 41 33.883000 -15.845000 -12.192000 51 I B 2 "ILE " "HG13" 1 0 2 1 14.06 2372 51 + 2373 41 35.401000 -15.904000 -12.966000 51 I B 2 "ILE " "HG12" 1 0 2 1 14.06 2373 51 + 2374 41 35.089000 -14.227000 -15.490000 51 I B 2 "ILE " "HG21" 1 0 2 1 11.62 2374 51 + 2375 41 35.063000 -12.598000 -14.775000 51 I B 2 "ILE " "HG22" 1 0 2 1 11.62 2375 51 + 2376 41 36.259000 -13.794000 -14.221000 51 I B 2 "ILE " "HG23" 1 0 2 1 11.62 2376 51 + 2377 41 33.912000 -17.665000 -13.876000 51 I B 2 "ILE " "HD11" 1 0 2 1 12.56 2377 51 + 2378 41 32.714000 -16.440000 -14.357000 51 I B 2 "ILE " "HD12" 1 0 2 1 12.56 2378 51 + 2379 41 34.299000 -16.501000 -15.165000 51 I B 2 "ILE " "HD13" 1 0 2 1 12.56 2379 51 + 2380 25 35.809000 -14.065000 -10.397000 52 W B 2 "TRP " " N " 7 0 0 1 11.32 2380 52 + 2381 3 37.013000 -14.326000 -9.635000 52 W B 2 "TRP " " CA " 6 0 0 1 12.24 2381 52 + 2382 2 37.841000 -15.442000 -10.285000 52 W B 2 "TRP " " C " 6 0 0 1 10.15 2382 52 + 2383 15 37.302000 -16.259000 -11.035000 52 W B 2 "TRP " " O " 8 0 0 1 15.58 2383 52 + 2384 3 36.632000 -14.724000 -8.195000 52 W B 2 "TRP " " CB " 6 0 0 1 12.73 2384 52 + 2385 2 35.954000 -13.630000 -7.377000 52 W B 2 "TRP " " CG " 6 0 0 1 12.96 2385 52 + 2386 2 34.591000 -13.448000 -7.392000 52 W B 2 "TRP " " CD1" 6 0 0 1 12.9 2386 52 + 2387 2 36.593000 -12.707000 -6.602000 52 W B 2 "TRP " " CD2" 6 0 0 1 12.49 2387 52 + 2388 25 34.372000 -12.398000 -6.648000 52 W B 2 "TRP " " NE1" 7 0 0 1 12.02 2388 52 + 2389 2 35.529000 -11.924000 -6.149000 52 W B 2 "TRP " " CE2" 6 0 0 1 13.57 2389 52 + 2390 2 37.874000 -12.392000 -6.221000 52 W B 2 "TRP " " CE3" 6 0 0 1 10.28 2390 52 + 2391 2 35.739000 -10.833000 -5.312000 52 W B 2 "TRP " " CZ2" 6 0 0 1 13.37 2391 52 + 2392 2 38.077000 -11.306000 -5.391000 52 W B 2 "TRP " " CZ3" 6 0 0 1 13.2 2392 52 + 2393 2 37.038000 -10.522000 -4.944000 52 W B 2 "TRP " " CH2" 6 0 0 1 13.29 2393 52 + 2394 43 34.929000 -14.385000 -10.017000 52 W B 2 "TRP " " H " 1 0 0 1 11.32 2394 52 + 2395 41 37.613000 -13.416000 -9.602000 52 W B 2 "TRP " " HA " 1 0 0 1 12.24 2395 52 + 2396 41 37.522000 -15.068000 -7.669000 52 W B 2 "TRP " " HB3" 1 0 0 1 12.73 2396 52 + 2397 41 35.990000 -15.604000 -8.222000 52 W B 2 "TRP " " HB2" 1 0 0 1 12.73 2397 52 + 2398 41 33.962000 -14.123000 -7.954000 52 W B 2 "TRP " " HD1" 1 0 0 1 12.9 2398 52 + 2399 43 33.430000 -12.057000 -6.520000 52 W B 2 "TRP " " HE1" 1 0 0 1 12.02 2399 52 + 2400 41 38.703000 -12.989000 -6.570000 52 W B 2 "TRP " " HE3" 1 0 0 1 10.28 2400 52 + 2401 41 34.899000 -10.250000 -4.964000 52 W B 2 "TRP " " HZ2" 1 0 0 1 13.37 2401 52 + 2402 41 39.076000 -11.049000 -5.073000 52 W B 2 "TRP " " HZ3" 1 0 0 1 13.2 2402 52 + 2403 41 37.230000 -9.669000 -4.310000 52 W B 2 "TRP " " HH2" 1 0 0 1 13.29 2403 52 + 2404 25 39.104000 -15.573000 -9.879000 53 G B 2 "GLY " " N " 7 0 0 1 13.65 2404 53 + 2405 3 40.013000 -16.626000 -10.331000 53 G B 2 "GLY " " CA " 6 0 0 1 14.21 2405 53 + 2406 2 39.428000 -18.014000 -10.136000 53 G B 2 "GLY " " C " 6 0 0 1 17.74 2406 53 + 2407 15 39.576000 -18.900000 -10.974000 53 G B 2 "GLY " " O " 8 0 0 1 18.78 2407 53 + 2408 43 39.491000 -14.918000 -9.215000 53 G B 2 "GLY " " H " 1 0 0 1 13.65 2408 53 + 2409 41 40.955000 -16.550000 -9.787000 53 G B 2 "GLY " " HA3" 1 0 0 1 14.21 2409 53 + 2410 41 40.246000 -16.476000 -11.385000 53 G B 2 "GLY " " HA2" 1 0 0 1 14.21 2410 53 + 2411 25 38.703000 -18.200000 -9.031000 54 D B 2 "ASP " " N " 7 0 0 1 19.47 2411 54 + 2412 3 38.024000 -19.451000 -8.736000 54 D B 2 "ASP " " CA " 6 0 0 1 17.54 2412 54 + 2413 2 36.701000 -19.694000 -9.443000 54 D B 2 "ASP " " C " 6 0 0 1 17.62 2413 54 + 2414 15 36.041000 -20.691000 -9.178000 54 D B 2 "ASP " " O " 8 0 0 1 20.7 2414 54 + 2415 3 37.788000 -19.563000 -7.232000 54 D B 2 "ASP " " CB " 6 0 0 1 20.35 2415 54 + 2416 2 36.897000 -18.497000 -6.588000 54 D B 2 "ASP " " CG " 6 0 0 1 20.04 2416 54 + 2417 15 36.139000 -17.809000 -7.263000 54 D B 2 "ASP " " OD1" 8 0 0 1 19.19 2417 54 + 2418 18 36.970000 -18.356000 -5.376000 54 D B 2 "ASP " " OD2" 8 -1 0 1 21.88 2418 54 + 2419 43 38.609000 -17.453000 -8.357000 54 D B 2 "ASP " " H " 1 0 0 1 19.47 2419 54 + 2420 41 38.697000 -20.260000 -9.020000 54 D B 2 "ASP " " HA " 1 0 0 1 17.54 2420 54 + 2421 41 38.749000 -19.584000 -6.719000 54 D B 2 "ASP " " HB3" 1 0 0 1 20.35 2421 54 + 2422 41 37.387000 -20.551000 -7.005000 54 D B 2 "ASP " " HB2" 1 0 0 1 20.35 2422 54 + 2423 25 36.222000 -18.800000 -10.311000 55 G B 2 "GLY " " N " 7 0 0 1 18.03 2423 55 + 2424 3 34.983000 -19.020000 -11.047000 55 G B 2 "GLY " " CA " 6 0 0 1 15.07 2424 55 + 2425 2 33.723000 -18.425000 -10.443000 55 G B 2 "GLY " " C " 6 0 0 1 15.35 2425 55 + 2426 15 32.674000 -18.403000 -11.089000 55 G B 2 "GLY " " O " 8 0 0 1 18 2426 55 + 2427 43 36.722000 -17.938000 -10.475000 55 G B 2 "GLY " " H " 1 0 0 1 18.03 2427 55 + 2428 41 34.839000 -20.090000 -11.196000 55 G B 2 "GLY " " HA3" 1 0 0 1 15.07 2428 55 + 2429 41 35.101000 -18.652000 -12.066000 55 G B 2 "GLY " " HA2" 1 0 0 1 15.07 2429 55 + 2430 25 33.754000 -17.942000 -9.202000 56 N B 2 "ASN " " N " 7 0 0 1 17.08 2430 56 + 2431 3 32.588000 -17.303000 -8.598000 56 N B 2 "ASN " " CA " 6 0 0 1 15.23 2431 56 + 2432 2 32.327000 -15.982000 -9.282000 56 N B 2 "ASN " " C " 6 0 0 1 15.88 2432 56 + 2433 15 33.278000 -15.332000 -9.747000 56 N B 2 "ASN " " O " 8 0 0 1 16.77 2433 56 + 2434 3 32.821000 -17.065000 -7.118000 56 N B 2 "ASN " " CB " 6 0 0 1 15.51 2434 56 + 2435 2 32.739000 -18.366000 -6.337000 56 N B 2 "ASN " " CG " 6 0 0 1 16.61 2435 56 + 2436 15 31.600000 -19.018000 -6.283000 56 N B 2 "ASN " " OD1" 8 0 0 1 18.31 2436 56 + 2437 25 33.714000 -18.805000 -5.759000 56 N B 2 "ASN " " ND2" 7 0 0 1 18.25 2437 56 + 2438 43 34.599000 -18.013000 -8.653000 56 N B 2 "ASN " " H " 1 0 0 1 17.08 2438 56 + 2439 41 31.720000 -17.950000 -8.724000 56 N B 2 "ASN " " HA " 1 0 0 1 15.23 2439 56 + 2440 41 32.073000 -16.367000 -6.741000 56 N B 2 "ASN " " HB3" 1 0 0 1 15.51 2440 56 + 2441 41 33.804000 -16.616000 -6.973000 56 N B 2 "ASN " " HB2" 1 0 0 1 15.51 2441 56 + 2442 43 33.648000 -19.671000 -5.243000 56 N B 2 "ASN " "HD22" 1 0 0 1 18.25 2442 56 + 2443 43 34.590000 -18.304000 -5.795000 56 N B 2 "ASN " "HD21" 1 0 0 1 18.25 2443 56 + 2444 25 31.066000 -15.595000 -9.388000 57 T B 2 "THR " " N " 7 0 2 1 16.5 2444 57 + 2445 3 30.685000 -14.350000 -10.029000 57 T B 2 "THR " " CA " 6 0 2 1 16.5 2445 57 + 2446 2 29.946000 -13.430000 -9.069000 57 T B 2 "THR " " C " 6 0 2 1 17.94 2446 57 + 2447 15 29.361000 -13.910000 -8.092000 57 T B 2 "THR " " O " 8 0 2 1 17.76 2447 57 + 2448 3 29.808000 -14.667000 -11.243000 57 T B 2 "THR " " CB " 6 0 2 1 16.18 2448 57 + 2449 16 28.720000 -15.498000 -10.801000 57 T B 2 "THR " " OG1" 8 0 2 1 16.66 2449 57 + 2450 3 30.650000 -15.305000 -12.354000 57 T B 2 "THR " " CG2" 6 0 2 1 16.43 2450 57 + 2451 43 30.327000 -16.174000 -9.015000 57 T B 2 "THR " " H " 1 0 2 1 16.5 2451 57 + 2452 41 31.587000 -13.844000 -10.373000 57 T B 2 "THR " " HA " 1 0 2 1 16.5 2452 57 + 2453 41 29.394000 -13.732000 -11.620000 57 T B 2 "THR " " HB " 1 0 2 1 16.18 2453 57 + 2454 42 28.209000 -15.030000 -10.136000 57 T B 2 "THR " " HG1" 1 0 2 1 16.66 2454 57 + 2455 41 30.014000 -15.525000 -13.211000 57 T B 2 "THR " "HG21" 1 0 2 1 16.43 2455 57 + 2456 41 31.438000 -14.615000 -12.655000 57 T B 2 "THR " "HG22" 1 0 2 1 16.43 2456 57 + 2457 41 31.097000 -16.229000 -11.987000 57 T B 2 "THR " "HG23" 1 0 2 1 16.43 2457 57 + 2458 25 30.011000 -12.118000 -9.266000 58 D B 2 "ASP " " N " 7 0 2 1 15.66 2458 58 + 2459 3 29.269000 -11.142000 -8.468000 58 D B 2 "ASP " " CA " 6 0 2 1 17 2459 58 + 2460 2 28.835000 -10.078000 -9.447000 58 D B 2 "ASP " " C " 6 0 2 1 16.72 2460 58 + 2461 15 29.572000 -9.779000 -10.403000 58 D B 2 "ASP " " O " 8 0 2 1 15.65 2461 58 + 2462 3 30.126000 -10.503000 -7.358000 58 D B 2 "ASP " " CB " 6 0 2 1 18.58 2462 58 + 2463 2 30.353000 -11.455000 -6.163000 58 D B 2 "ASP " " CG " 6 0 2 1 20.99 2463 58 + 2464 15 29.382000 -11.930000 -5.562000 58 D B 2 "ASP " " OD1" 8 0 2 1 22.9 2464 58 + 2465 18 31.509000 -11.740000 -5.843000 58 D B 2 "ASP " " OD2" 8 -1 2 1 19.45 2465 58 + 2466 43 30.597000 -11.746000 -10.000000 58 D B 2 "ASP " " H " 1 0 2 1 15.66 2466 58 + 2467 41 28.392000 -11.617000 -8.028000 58 D B 2 "ASP " " HA " 1 0 2 1 17 2467 58 + 2468 41 29.643000 -9.591000 -7.008000 58 D B 2 "ASP " " HB3" 1 0 2 1 18.58 2468 58 + 2469 41 31.089000 -10.204000 -7.771000 58 D B 2 "ASP " " HB2" 1 0 2 1 18.58 2469 58 + 2470 25 27.634000 -9.546000 -9.281000 59 Y B 2 "TYR " " N " 7 0 2 1 16.37 2470 59 + 2471 3 27.019000 -8.643000 -10.238000 59 Y B 2 "TYR " " CA " 6 0 2 1 15.78 2471 59 + 2472 2 26.469000 -7.376000 -9.604000 59 Y B 2 "TYR " " C " 6 0 2 1 17.82 2472 59 + 2473 15 26.162000 -7.315000 -8.406000 59 Y B 2 "TYR " " O " 8 0 2 1 19.4 2473 59 + 2474 3 25.869000 -9.335000 -10.937000 59 Y B 2 "TYR " " CB " 6 0 2 1 16.04 2474 59 + 2475 2 26.221000 -10.624000 -11.659000 59 Y B 2 "TYR " " CG " 6 0 2 1 17.79 2475 59 + 2476 2 26.767000 -10.527000 -12.921000 59 Y B 2 "TYR " " CD1" 6 0 2 1 18.25 2476 59 + 2477 2 26.012000 -11.862000 -11.073000 59 Y B 2 "TYR " " CD2" 6 0 2 1 17.95 2477 59 + 2478 2 27.124000 -11.676000 -13.606000 59 Y B 2 "TYR " " CE1" 6 0 2 1 18.63 2478 59 + 2479 2 26.370000 -13.011000 -11.755000 59 Y B 2 "TYR " " CE2" 6 0 2 1 19.34 2479 59 + 2480 2 26.915000 -12.902000 -13.023000 59 Y B 2 "TYR " " CZ " 6 0 2 1 17.61 2480 59 + 2481 16 27.250000 -14.022000 -13.752000 59 Y B 2 "TYR " " OH " 8 0 2 1 18.13 2481 59 + 2482 43 27.096000 -9.763000 -8.454000 59 Y B 2 "TYR " " H " 1 0 2 1 16.37 2482 59 + 2483 41 27.764000 -8.365000 -10.984000 59 Y B 2 "TYR " " HA " 1 0 2 1 15.78 2483 59 + 2484 41 25.407000 -8.643000 -11.641000 59 Y B 2 "TYR " " HB3" 1 0 2 1 16.04 2484 59 + 2485 41 25.075000 -9.531000 -10.216000 59 Y B 2 "TYR " " HB2" 1 0 2 1 16.04 2485 59 + 2486 41 26.915000 -9.557000 -13.372000 59 Y B 2 "TYR " " HD1" 1 0 2 1 18.25 2486 59 + 2487 41 25.572000 -11.926000 -10.089000 59 Y B 2 "TYR " " HD2" 1 0 2 1 17.95 2487 59 + 2488 41 27.563000 -11.604000 -14.590000 59 Y B 2 "TYR " " HE1" 1 0 2 1 18.63 2488 59 + 2489 41 26.223000 -13.978000 -11.298000 59 Y B 2 "TYR " " HE2" 1 0 2 1 19.34 2489 59 + 2490 42 27.057000 -14.809000 -13.237000 59 Y B 2 "TYR " " HH " 1 0 2 1 18.13 2490 59 + 2491 25 26.386000 -6.345000 -10.444000 60 N B 2 "ASN " " N " 7 0 0 1 18.17 2491 60 + 2492 3 25.740000 -5.077000 -10.137000 60 N B 2 "ASN " " CA " 6 0 0 1 19.51 2492 60 + 2493 2 24.302000 -5.426000 -9.721000 60 N B 2 "ASN " " C " 6 0 0 1 20.91 2493 60 + 2494 15 23.594000 -6.174000 -10.412000 60 N B 2 "ASN " " O " 8 0 0 1 19.8 2494 60 + 2495 3 25.756000 -4.194000 -11.399000 60 N B 2 "ASN " " CB " 6 0 0 1 21.25 2495 60 + 2496 2 24.935000 -2.898000 -11.368000 60 N B 2 "ASN " " CG " 6 0 0 1 21.74 2496 60 + 2497 15 23.746000 -2.863000 -11.034000 60 N B 2 "ASN " " OD1" 8 0 0 1 21.18 2497 60 + 2498 25 25.505000 -1.777000 -11.769000 60 N B 2 "ASN " " ND2" 7 0 0 1 19.24 2498 60 + 2499 43 26.789000 -6.413000 -11.368000 60 N B 2 "ASN " " H " 1 0 0 1 18.17 2499 60 + 2500 41 26.259000 -4.577000 -9.319000 60 N B 2 "ASN " " HA " 1 0 0 1 19.51 2500 60 + 2501 41 25.449000 -4.791000 -12.258000 60 N B 2 "ASN " " HB3" 1 0 0 1 21.25 2501 60 + 2502 41 26.788000 -3.957000 -11.657000 60 N B 2 "ASN " " HB2" 1 0 0 1 21.25 2502 60 + 2503 43 24.983000 -0.913000 -11.757000 60 N B 2 "ASN " "HD22" 1 0 0 1 19.24 2503 60 + 2504 43 26.463000 -1.784000 -12.088000 60 N B 2 "ASN " "HD21" 1 0 0 1 19.24 2504 60 + 2505 25 23.828000 -4.874000 -8.614000 61 S B 2 "SER " " N " 7 0 0 1 22.27 2505 61 + 2506 3 22.518000 -5.195000 -8.059000 61 S B 2 "SER " " CA " 6 0 0 1 27.5 2506 61 + 2507 2 21.353000 -4.999000 -9.022000 61 S B 2 "SER " " C " 6 0 0 1 27.86 2507 61 + 2508 15 20.505000 -5.879000 -9.191000 61 S B 2 "SER " " O " 8 0 0 1 29.33 2508 61 + 2509 3 22.305000 -4.336000 -6.814000 61 S B 2 "SER " " CB " 6 0 0 1 27.87 2509 61 + 2510 16 23.325000 -4.641000 -5.874000 61 S B 2 "SER " " OG " 8 0 0 1 35.2 2510 61 + 2511 43 24.381000 -4.195000 -8.111000 61 S B 2 "SER " " H " 1 0 0 1 22.27 2511 61 + 2512 41 22.529000 -6.240000 -7.750000 61 S B 2 "SER " " HA " 1 0 0 1 27.5 2512 61 + 2513 41 21.331000 -4.562000 -6.379000 61 S B 2 "SER " " HB3" 1 0 0 1 27.87 2513 61 + 2514 41 22.365000 -3.282000 -7.086000 61 S B 2 "SER " " HB2" 1 0 0 1 27.87 2514 61 + 2515 42 23.344000 -3.966000 -5.191000 61 S B 2 "SER " " HG " 1 0 0 1 35.2 2515 61 + 2516 25 21.360000 -3.877000 -9.736000 62 A B 2 "ALA " " N " 7 0 0 1 27.45 2516 62 + 2517 3 20.248000 -3.559000 -10.609000 62 A B 2 "ALA " " CA " 6 0 0 1 30.58 2517 62 + 2518 2 20.237000 -4.383000 -11.888000 62 A B 2 "ALA " " C " 6 0 0 1 32.15 2518 62 + 2519 15 19.180000 -4.647000 -12.457000 62 A B 2 "ALA " " O " 8 0 0 1 36.06 2519 62 + 2520 3 20.297000 -2.075000 -10.981000 62 A B 2 "ALA " " CB " 6 0 0 1 27.44 2520 62 + 2521 43 22.143000 -3.242000 -9.671000 62 A B 2 "ALA " " H " 1 0 0 1 27.45 2521 62 + 2522 41 19.320000 -3.749000 -10.069000 62 A B 2 "ALA " " HA " 1 0 0 1 30.58 2522 62 + 2523 41 19.460000 -1.837000 -11.638000 62 A B 2 "ALA " " HB1" 1 0 0 1 27.44 2523 62 + 2524 41 20.232000 -1.471000 -10.076000 62 A B 2 "ALA " " HB2" 1 0 0 1 27.44 2524 62 + 2525 41 21.234000 -1.859000 -11.494000 62 A B 2 "ALA " " HB3" 1 0 0 1 27.44 2525 62 + 2526 25 21.400000 -4.840000 -12.343000 63 L B 2 "LEU " " N " 7 0 0 1 32.37 2526 63 + 2527 3 21.514000 -5.491000 -13.630000 63 L B 2 "LEU " " CA " 6 0 0 1 32.15 2527 63 + 2528 2 21.683000 -6.984000 -13.550000 63 L B 2 "LEU " " C " 6 0 0 1 32.41 2528 63 + 2529 15 21.663000 -7.668000 -14.570000 63 L B 2 "LEU " " O " 8 0 0 1 31.58 2529 63 + 2530 3 22.690000 -4.862000 -14.384000 63 L B 2 "LEU " " CB " 6 0 0 1 32.12 2530 63 + 2531 3 22.520000 -3.534000 -15.154000 63 L B 2 "LEU " " CG " 6 0 0 1 33.5 2531 63 + 2532 3 21.761000 -2.478000 -14.368000 63 L B 2 "LEU " " CD1" 6 0 0 1 35.07 2532 63 + 2533 3 23.898000 -2.981000 -15.438000 63 L B 2 "LEU " " CD2" 6 0 0 1 31.82 2533 63 + 2534 43 22.236000 -4.737000 -11.786000 63 L B 2 "LEU " " H " 1 0 0 1 32.37 2534 63 + 2535 41 20.604000 -5.285000 -14.193000 63 L B 2 "LEU " " HA " 1 0 0 1 32.15 2535 63 + 2536 41 23.116000 -5.607000 -15.056000 63 L B 2 "LEU " " HB3" 1 0 0 1 32.12 2536 63 + 2537 41 23.536000 -4.768000 -13.703000 63 L B 2 "LEU " " HB2" 1 0 0 1 32.12 2537 63 + 2538 41 22.005000 -3.725000 -16.096000 63 L B 2 "LEU " " HG " 1 0 0 1 33.5 2538 63 + 2539 41 21.677000 -1.570000 -14.966000 63 L B 2 "LEU " "HD11" 1 0 0 1 35.07 2539 63 + 2540 41 20.764000 -2.849000 -14.129000 63 L B 2 "LEU " "HD12" 1 0 0 1 35.07 2540 63 + 2541 41 22.297000 -2.256000 -13.445000 63 L B 2 "LEU " "HD13" 1 0 0 1 35.07 2541 63 + 2542 41 23.808000 -2.041000 -15.982000 63 L B 2 "LEU " "HD21" 1 0 0 1 31.82 2542 63 + 2543 41 24.421000 -2.807000 -14.498000 63 L B 2 "LEU " "HD22" 1 0 0 1 31.82 2543 63 + 2544 41 24.460000 -3.696000 -16.039000 63 L B 2 "LEU " "HD23" 1 0 0 1 31.82 2544 63 + 2545 25 21.790000 -7.526000 -12.341000 64 K B 2 "LYS " " N " 7 0 0 1 33.44 2545 64 + 2546 3 22.046000 -8.934000 -12.126000 64 K B 2 "LYS " " CA " 6 0 0 1 34.04 2546 64 + 2547 2 21.161000 -9.903000 -12.900000 64 K B 2 "LYS " " C " 6 0 0 1 35.57 2547 64 + 2548 15 21.647000 -10.911000 -13.408000 64 K B 2 "LYS " " O " 8 0 0 1 36.48 2548 64 + 2549 3 21.906000 -9.197000 -10.672000 64 K B 2 "LYS " " CB " 6 0 0 1 36.29 2549 64 + 2550 3 22.441000 -10.538000 -10.209000 64 K B 2 "LYS " " CG " 6 0 0 1 41.2 2550 64 + 2551 3 21.976000 -10.830000 -8.793000 64 K B 2 "LYS " " CD " 6 0 0 1 47.9 2551 64 + 2552 3 22.141000 -9.632000 -7.827000 64 K B 2 "LYS " " CE " 6 0 0 1 52.88 2552 64 + 2553 32 20.900000 -8.882000 -7.654000 64 K B 2 "LYS " " NZ " 7 1 0 1 54.54 2553 64 + 2554 43 21.692000 -6.949000 -11.518000 64 K B 2 "LYS " " H " 1 0 0 1 33.44 2554 64 + 2555 41 23.081000 -9.132000 -12.404000 64 K B 2 "LYS " " HA " 1 0 0 1 34.04 2555 64 + 2556 41 20.857000 -9.110000 -10.389000 64 K B 2 "LYS " " HB3" 1 0 0 1 36.29 2556 64 + 2557 41 22.397000 -8.400000 -10.113000 64 K B 2 "LYS " " HB2" 1 0 0 1 36.29 2557 64 + 2558 41 23.531000 -10.524000 -10.238000 64 K B 2 "LYS " " HG3" 1 0 0 1 41.2 2558 64 + 2559 41 22.084000 -11.322000 -10.877000 64 K B 2 "LYS " " HG2" 1 0 0 1 41.2 2559 64 + 2560 41 22.523000 -11.688000 -8.402000 64 K B 2 "LYS " " HD3" 1 0 0 1 47.9 2560 64 + 2561 41 20.931000 -11.138000 -8.812000 64 K B 2 "LYS " " HD2" 1 0 0 1 47.9 2561 64 + 2562 41 22.917000 -8.966000 -8.205000 64 K B 2 "LYS " " HE3" 1 0 0 1 52.88 2562 64 + 2563 41 22.484000 -9.993000 -6.858000 64 K B 2 "LYS " " HE2" 1 0 0 1 52.88 2563 64 + 2564 44 20.685000 -8.385000 -8.507000 64 K B 2 "LYS " " HZ1" 1 0 0 1 54.54 2564 64 + 2565 44 20.148000 -9.520000 -7.437000 64 K B 2 "LYS " " HZ2" 1 0 0 1 54.54 2565 64 + 2566 44 21.008000 -8.221000 -6.898000 64 K B 2 "LYS " " HZ3" 1 0 0 1 54.54 2566 64 + 2567 25 19.876000 -9.605000 -13.071000 65 S B 2 "SER " " N " 7 0 0 1 35.69 2567 65 + 2568 3 18.924000 -10.478000 -13.756000 65 S B 2 "SER " " CA " 6 0 0 1 36.1 2568 65 + 2569 2 19.105000 -10.609000 -15.271000 65 S B 2 "SER " " C " 6 0 0 1 33.86 2569 65 + 2570 15 18.491000 -11.468000 -15.905000 65 S B 2 "SER " " O " 8 0 0 1 34.56 2570 65 + 2571 3 17.514000 -9.959000 -13.471000 65 S B 2 "SER " " CB " 6 0 0 1 37.71 2571 65 + 2572 16 17.472000 -8.551000 -13.704000 65 S B 2 "SER " " OG " 8 0 0 1 42.62 2572 65 + 2573 43 19.509000 -8.733000 -12.718000 65 S B 2 "SER " " H " 1 0 0 1 35.69 2573 65 + 2574 41 19.009000 -11.474000 -13.321000 65 S B 2 "SER " " HA " 1 0 0 1 36.1 2574 65 + 2575 41 17.255000 -10.163000 -12.432000 65 S B 2 "SER " " HB3" 1 0 0 1 37.71 2575 65 + 2576 41 16.803000 -10.457000 -14.130000 65 S B 2 "SER " " HB2" 1 0 0 1 37.71 2576 65 + 2577 42 16.592000 -8.301000 -13.996000 65 S B 2 "SER " " HG " 1 0 0 1 42.62 2577 65 + 2578 25 19.871000 -9.683000 -15.856000 66 R B 2 "ARG " " N " 7 0 0 1 30.17 2578 66 + 2579 3 20.116000 -9.598000 -17.282000 66 R B 2 "ARG " " CA " 6 0 0 1 26.83 2579 66 + 2580 2 21.521000 -10.011000 -17.669000 66 R B 2 "ARG " " C " 6 0 0 1 24.82 2580 66 + 2581 15 21.809000 -10.105000 -18.862000 66 R B 2 "ARG " " O " 8 0 0 1 22.98 2581 66 + 2582 3 19.921000 -8.172000 -17.778000 66 R B 2 "ARG " " CB " 6 0 0 1 28.17 2582 66 + 2583 3 18.554000 -7.597000 -17.506000 66 R B 2 "ARG " " CG " 6 0 0 1 31.21 2583 66 + 2584 3 18.271000 -6.445000 -18.431000 66 R B 2 "ARG " " CD " 6 0 0 1 30.76 2584 66 + 2585 25 19.004000 -5.242000 -18.103000 66 R B 2 "ARG " " NE " 7 0 0 1 35.07 2585 66 + 2586 2 19.714000 -4.571000 -19.015000 66 R B 2 "ARG " " CZ " 6 0 0 1 36.11 2586 66 + 2587 25 19.923000 -5.050000 -20.249000 66 R B 2 "ARG " " NH1" 7 0 0 1 36.84 2587 66 + 2588 31 20.251000 -3.411000 -18.650000 66 R B 2 "ARG " " NH2" 7 1 0 1 35.59 2588 66 + 2589 43 20.327000 -8.977000 -15.296000 66 R B 2 "ARG " " H " 1 0 0 1 30.17 2589 66 + 2590 41 19.407000 -10.247000 -17.797000 66 R B 2 "ARG " " HA " 1 0 0 1 26.83 2590 66 + 2591 41 20.123000 -8.131000 -18.848000 66 R B 2 "ARG " " HB3" 1 0 0 1 28.17 2591 66 + 2592 41 20.679000 -7.528000 -17.332000 66 R B 2 "ARG " " HB2" 1 0 0 1 28.17 2592 66 + 2593 41 18.504000 -7.254000 -16.473000 66 R B 2 "ARG " " HG3" 1 0 0 1 31.21 2593 66 + 2594 41 17.800000 -8.371000 -17.649000 66 R B 2 "ARG " " HG2" 1 0 0 1 31.21 2594 66 + 2595 41 17.202000 -6.230000 -18.425000 66 R B 2 "ARG " " HD3" 1 0 0 1 30.76 2595 66 + 2596 41 18.499000 -6.739000 -19.455000 66 R B 2 "ARG " " HD2" 1 0 0 1 30.76 2596 66 + 2597 43 18.967000 -4.912000 -17.149000 66 R B 2 "ARG " " HE " 1 0 0 1 35.07 2597 66 + 2598 43 20.465000 -4.516000 -20.913000 66 R B 2 "ARG " "HH12" 1 0 0 1 36.84 2598 66 + 2599 43 19.539000 -5.945000 -20.515000 66 R B 2 "ARG " "HH11" 1 0 0 1 36.84 2599 66 + 2600 44 20.794000 -2.875000 -19.312000 66 R B 2 "ARG " "HH22" 1 0 0 1 35.59 2600 66 + 2601 44 20.116000 -3.065000 -17.711000 66 R B 2 "ARG " "HH21" 1 0 0 1 35.59 2601 66 + 2602 25 22.398000 -10.214000 -16.680000 67 L B 2 "LEU " " N " 7 0 2 1 24.01 2602 67 + 2603 3 23.810000 -10.466000 -16.902000 67 L B 2 "LEU " " CA " 6 0 2 1 25.02 2603 67 + 2604 2 24.276000 -11.840000 -16.508000 67 L B 2 "LEU " " C " 6 0 2 1 23.64 2604 67 + 2605 15 23.803000 -12.444000 -15.551000 67 L B 2 "LEU " " O " 8 0 2 1 25.88 2605 67 + 2606 3 24.692000 -9.504000 -16.125000 67 L B 2 "LEU " " CB " 6 0 2 1 27.18 2606 67 + 2607 3 24.682000 -8.026000 -16.418000 67 L B 2 "LEU " " CG " 6 0 2 1 30.39 2607 67 + 2608 3 25.625000 -7.366000 -15.443000 67 L B 2 "LEU " " CD1" 6 0 2 1 31.69 2608 67 + 2609 3 25.143000 -7.732000 -17.829000 67 L B 2 "LEU " " CD2" 6 0 2 1 32.08 2609 67 + 2610 43 22.088000 -10.196000 -15.719000 67 L B 2 "LEU " " H " 1 0 2 1 24.01 2610 67 + 2611 41 24.015000 -10.331000 -17.964000 67 L B 2 "LEU " " HA " 1 0 2 1 25.02 2611 67 + 2612 41 25.721000 -9.863000 -16.161000 67 L B 2 "LEU " " HB3" 1 0 2 1 27.18 2612 67 + 2613 41 24.520000 -9.652000 -15.059000 67 L B 2 "LEU " " HB2" 1 0 2 1 27.18 2613 67 + 2614 41 23.676000 -7.633000 -16.274000 67 L B 2 "LEU " " HG " 1 0 2 1 30.39 2614 67 + 2615 41 25.644000 -6.292000 -15.626000 67 L B 2 "LEU " "HD11" 1 0 2 1 31.69 2615 67 + 2616 41 25.286000 -7.555000 -14.424000 67 L B 2 "LEU " "HD12" 1 0 2 1 31.69 2616 67 + 2617 41 26.627000 -7.774000 -15.574000 67 L B 2 "LEU " "HD13" 1 0 2 1 31.69 2617 67 + 2618 41 25.122000 -6.656000 -18.002000 67 L B 2 "LEU " "HD21" 1 0 2 1 32.08 2618 67 + 2619 41 26.160000 -8.101000 -17.964000 67 L B 2 "LEU " "HD22" 1 0 2 1 32.08 2619 67 + 2620 41 24.480000 -8.227000 -18.539000 67 L B 2 "LEU " "HD23" 1 0 2 1 32.08 2620 67 + 2621 25 25.290000 -12.310000 -17.204000 68 S B 2 "SER " " N " 7 0 2 1 23.41 2621 68 + 2622 3 25.881000 -13.598000 -16.967000 68 S B 2 "SER " " CA " 6 0 2 1 22.88 2622 68 + 2623 2 27.327000 -13.451000 -17.410000 68 S B 2 "SER " " C " 6 0 2 1 21.62 2623 68 + 2624 15 27.580000 -12.983000 -18.530000 68 S B 2 "SER " " O " 8 0 2 1 21.86 2624 68 + 2625 3 25.137000 -14.617000 -17.807000 68 S B 2 "SER " " CB " 6 0 2 1 23.5 2625 68 + 2626 16 25.835000 -15.845000 -17.750000 68 S B 2 "SER " " OG " 8 0 2 1 30.31 2626 68 + 2627 43 25.691000 -11.757000 -17.948000 68 S B 2 "SER " " H " 1 0 2 1 23.41 2627 68 + 2628 41 25.827000 -13.858000 -15.910000 68 S B 2 "SER " " HA " 1 0 2 1 22.88 2628 68 + 2629 41 25.092000 -14.273000 -18.840000 68 S B 2 "SER " " HB3" 1 0 2 1 23.5 2629 68 + 2630 41 24.132000 -14.752000 -17.408000 68 S B 2 "SER " " HB2" 1 0 2 1 23.5 2630 68 + 2631 42 25.367000 -16.453000 -17.174000 68 S B 2 "SER " " HG " 1 0 2 1 30.31 2631 68 + 2632 25 28.281000 -13.722000 -16.526000 69 I B 2 "ILE " " N " 7 0 2 1 18.19 2632 69 + 2633 3 29.696000 -13.703000 -16.881000 69 I B 2 "ILE " " CA " 6 0 2 1 15.41 2633 69 + 2634 2 30.229000 -15.133000 -16.737000 69 I B 2 "ILE " " C " 6 0 2 1 15.66 2634 69 + 2635 15 29.875000 -15.843000 -15.780000 69 I B 2 "ILE " " O " 8 0 2 1 18.79 2635 69 + 2636 3 30.440000 -12.704000 -15.934000 69 I B 2 "ILE " " CB " 6 0 2 1 14.31 2636 69 + 2637 3 29.984000 -11.275000 -16.224000 69 I B 2 "ILE " " CG1" 6 0 2 1 13.5 2637 69 + 2638 3 31.950000 -12.837000 -16.106000 69 I B 2 "ILE " " CG2" 6 0 2 1 13.86 2638 69 + 2639 3 30.446000 -10.239000 -15.190000 69 I B 2 "ILE " " CD1" 6 0 2 1 14.9 2639 69 + 2640 43 28.036000 -13.951000 -15.573000 69 I B 2 "ILE " " H " 1 0 2 1 18.19 2640 69 + 2641 41 29.807000 -13.376000 -17.915000 69 I B 2 "ILE " " HA " 1 0 2 1 15.41 2641 69 + 2642 41 30.185000 -12.948000 -14.903000 69 I B 2 "ILE " " HB " 1 0 2 1 14.31 2642 69 + 2643 41 28.897000 -11.251000 -16.298000 69 I B 2 "ILE " "HG13" 1 0 2 1 13.5 2643 69 + 2644 41 30.333000 -10.978000 -17.213000 69 I B 2 "ILE " "HG12" 1 0 2 1 13.5 2644 69 + 2645 41 32.455000 -12.136000 -15.441000 69 I B 2 "ILE " "HG21" 1 0 2 1 13.86 2645 69 + 2646 41 32.256000 -13.854000 -15.861000 69 I B 2 "ILE " "HG22" 1 0 2 1 13.86 2646 69 + 2647 41 32.219000 -12.616000 -17.139000 69 I B 2 "ILE " "HG23" 1 0 2 1 13.86 2647 69 + 2648 41 30.078000 -9.253000 -15.474000 69 I B 2 "ILE " "HD11" 1 0 2 1 14.9 2648 69 + 2649 41 30.053000 -10.504000 -14.208000 69 I B 2 "ILE " "HD12" 1 0 2 1 14.9 2649 69 + 2650 41 31.535000 -10.223000 -15.153000 69 I B 2 "ILE " "HD13" 1 0 2 1 14.9 2650 69 + 2651 25 31.055000 -15.618000 -17.663000 70 S B 2 "SER " " N " 7 0 2 1 16.77 2651 70 + 2652 3 31.699000 -16.914000 -17.555000 70 S B 2 "SER " " CA " 6 0 2 1 17.38 2652 70 + 2653 2 33.086000 -16.853000 -18.192000 70 S B 2 "SER " " C " 6 0 2 1 20.52 2653 70 + 2654 15 33.484000 -15.816000 -18.751000 70 S B 2 "SER " " O " 8 0 2 1 17.76 2654 70 + 2655 3 30.843000 -17.950000 -18.242000 70 S B 2 "SER " " CB " 6 0 2 1 19.72 2655 70 + 2656 16 30.637000 -17.617000 -19.601000 70 S B 2 "SER " " OG " 8 0 2 1 20.69 2656 70 + 2657 43 31.260000 -15.077000 -18.491000 70 S B 2 "SER " " H " 1 0 2 1 16.77 2657 70 + 2658 41 31.801000 -17.176000 -16.502000 70 S B 2 "SER " " HA " 1 0 2 1 17.38 2658 70 + 2659 41 29.880000 -18.019000 -17.735000 70 S B 2 "SER " " HB3" 1 0 2 1 19.72 2659 70 + 2660 41 31.329000 -18.924000 -18.177000 70 S B 2 "SER " " HB2" 1 0 2 1 19.72 2660 70 + 2661 42 31.465000 -17.323000 -19.988000 70 S B 2 "SER " " HG " 1 0 2 1 20.69 2661 70 + 2662 25 33.896000 -17.897000 -18.063000 71 K B 2 "LYS " " N " 7 0 2 1 18.56 2662 71 + 2663 3 35.221000 -17.884000 -18.648000 71 K B 2 "LYS " " CA " 6 0 2 1 20.78 2663 71 + 2664 2 35.629000 -19.283000 -19.068000 71 K B 2 "LYS " " C " 6 0 2 1 21.44 2664 71 + 2665 15 35.123000 -20.303000 -18.565000 71 K B 2 "LYS " " O " 8 0 2 1 18.52 2665 71 + 2666 3 36.279000 -17.347000 -17.660000 71 K B 2 "LYS " " CB " 6 0 2 1 18.05 2666 71 + 2667 3 36.534000 -18.161000 -16.404000 71 K B 2 "LYS " " CG " 6 0 2 1 17.99 2667 71 + 2668 3 37.606000 -17.485000 -15.594000 71 K B 2 "LYS " " CD " 6 0 2 1 17.17 2668 71 + 2669 3 37.730000 -18.251000 -14.284000 71 K B 2 "LYS " " CE " 6 0 2 1 17.68 2669 71 + 2670 32 39.058000 -18.066000 -13.724000 71 K B 2 "LYS " " NZ " 7 1 2 1 17.1 2670 71 + 2671 43 33.591000 -18.713000 -17.552000 71 K B 2 "LYS " " H " 1 0 2 1 18.56 2671 71 + 2672 41 35.208000 -17.243000 -19.530000 71 K B 2 "LYS " " HA " 1 0 2 1 20.78 2672 71 + 2673 41 36.021000 -16.326000 -17.379000 71 K B 2 "LYS " " HB3" 1 0 2 1 18.05 2673 71 + 2674 41 37.221000 -17.200000 -18.189000 71 K B 2 "LYS " " HB2" 1 0 2 1 18.05 2674 71 + 2675 41 36.865000 -19.162000 -16.681000 71 K B 2 "LYS " " HG3" 1 0 2 1 17.99 2675 71 + 2676 41 35.618000 -18.219000 -15.817000 71 K B 2 "LYS " " HG2" 1 0 2 1 17.99 2676 71 + 2677 41 37.309000 -16.457000 -15.386000 71 K B 2 "LYS " " HD3" 1 0 2 1 17.17 2677 71 + 2678 41 38.552000 -17.533000 -16.133000 71 K B 2 "LYS " " HD2" 1 0 2 1 17.17 2678 71 + 2679 41 37.557000 -19.312000 -14.466000 71 K B 2 "LYS " " HE3" 1 0 2 1 17.68 2679 71 + 2680 41 36.984000 -17.886000 -13.578000 71 K B 2 "LYS " " HE2" 1 0 2 1 17.68 2680 71 + 2681 44 39.072000 -18.403000 -12.772000 71 K B 2 "LYS " " HZ1" 1 0 2 1 17.1 2681 71 + 2682 44 39.730000 -18.582000 -14.273000 71 K B 2 "LYS " " HZ2" 1 0 2 1 17.1 2682 71 + 2683 44 39.296000 -17.084000 -13.737000 71 K B 2 "LYS " " HZ3" 1 0 2 1 17.1 2683 71 + 2684 25 36.553000 -19.306000 -20.012000 72 D B 2 "ASP " " N " 7 0 2 1 21.22 2684 72 + 2685 3 37.164000 -20.542000 -20.440000 72 D B 2 "ASP " " CA " 6 0 2 1 22.92 2685 72 + 2686 2 38.635000 -20.348000 -20.151000 72 D B 2 "ASP " " C " 6 0 2 1 21.67 2686 72 + 2687 15 39.318000 -19.643000 -20.905000 72 D B 2 "ASP " " O " 8 0 2 1 22.42 2687 72 + 2688 3 36.930000 -20.755000 -21.931000 72 D B 2 "ASP " " CB " 6 0 2 1 27.53 2688 72 + 2689 2 37.376000 -22.140000 -22.422000 72 D B 2 "ASP " " CG " 6 0 2 1 30.31 2689 72 + 2690 15 38.402000 -22.654000 -21.974000 72 D B 2 "ASP " " OD1" 8 0 2 1 28.74 2690 72 + 2691 18 36.692000 -22.703000 -23.277000 72 D B 2 "ASP " " OD2" 8 -1 2 1 34.02 2691 72 + 2692 43 36.847000 -18.446000 -20.452000 72 D B 2 "ASP " " H " 1 0 2 1 21.22 2692 72 + 2693 41 36.770000 -21.382000 -19.868000 72 D B 2 "ASP " " HA " 1 0 2 1 22.92 2693 72 + 2694 41 37.457000 -19.984000 -22.494000 72 D B 2 "ASP " " HB3" 1 0 2 1 27.53 2694 72 + 2695 41 35.873000 -20.615000 -22.155000 72 D B 2 "ASP " " HB2" 1 0 2 1 27.53 2695 72 + 2696 25 39.153000 -20.988000 -19.104000 73 N B 2 "ASN " " N " 7 0 0 1 21.77 2696 73 + 2697 3 40.535000 -20.800000 -18.696000 73 N B 2 "ASN " " CA " 6 0 0 1 27.21 2697 73 + 2698 2 41.545000 -21.255000 -19.729000 73 N B 2 "ASN " " C " 6 0 0 1 30.26 2698 73 + 2699 15 42.562000 -20.581000 -19.886000 73 N B 2 "ASN " " O " 8 0 0 1 28.68 2699 73 + 2700 3 40.847000 -21.539000 -17.393000 73 N B 2 "ASN " " CB " 6 0 0 1 28.63 2700 73 + 2701 2 40.248000 -20.942000 -16.106000 73 N B 2 "ASN " " CG " 6 0 0 1 32.19 2701 73 + 2702 15 40.248000 -19.743000 -15.810000 73 N B 2 "ASN " " OD1" 8 0 0 1 31.55 2702 73 + 2703 25 39.714000 -21.790000 -15.246000 73 N B 2 "ASN " " ND2" 7 0 0 1 30.69 2703 73 + 2704 43 38.581000 -21.625000 -18.568000 73 N B 2 "ASN " " H " 1 0 0 1 21.77 2704 73 + 2705 41 40.691000 -19.735000 -18.522000 73 N B 2 "ASN " " HA " 1 0 0 1 27.21 2705 73 + 2706 41 41.928000 -21.626000 -17.279000 73 N B 2 "ASN " " HB3" 1 0 0 1 28.63 2706 73 + 2707 41 40.534000 -22.579000 -17.486000 73 N B 2 "ASN " " HB2" 1 0 0 1 28.63 2707 73 + 2708 43 39.308000 -21.449000 -14.386000 73 N B 2 "ASN " "HD22" 1 0 0 1 30.69 2708 73 + 2709 43 39.712000 -22.780000 -15.448000 73 N B 2 "ASN " "HD21" 1 0 0 1 30.69 2709 73 + 2710 25 41.309000 -22.321000 -20.502000 74 S B 2 "SER " " N " 7 0 0 1 33.82 2710 74 + 2711 3 42.260000 -22.778000 -21.505000 74 S B 2 "SER " " CA " 6 0 0 1 36.73 2711 74 + 2712 2 42.296000 -21.868000 -22.721000 74 S B 2 "SER " " C " 6 0 0 1 36.29 2712 74 + 2713 15 43.356000 -21.634000 -23.301000 74 S B 2 "SER " " O " 8 0 0 1 38.95 2713 74 + 2714 3 41.890000 -24.181000 -21.937000 74 S B 2 "SER " " CB " 6 0 0 1 39.01 2714 74 + 2715 16 40.499000 -24.185000 -22.223000 74 S B 2 "SER " " OG " 8 0 0 1 41.62 2715 74 + 2716 43 40.447000 -22.838000 -20.400000 74 S B 2 "SER " " H " 1 0 0 1 33.82 2716 74 + 2717 41 43.254000 -22.802000 -21.058000 74 S B 2 "SER " " HA " 1 0 0 1 36.73 2717 74 + 2718 41 42.095000 -24.877000 -21.124000 74 S B 2 "SER " " HB3" 1 0 0 1 39.01 2718 74 + 2719 41 42.446000 -24.442000 -22.837000 74 S B 2 "SER " " HB2" 1 0 0 1 39.01 2719 74 + 2720 42 40.232000 -25.064000 -22.501000 74 S B 2 "SER " " HG " 1 0 0 1 41.62 2720 74 + 2721 25 41.154000 -21.318000 -23.130000 75 K B 2 "LYS " " N " 7 0 0 1 34.87 2721 75 + 2722 3 41.133000 -20.371000 -24.239000 75 K B 2 "LYS " " CA " 6 0 0 1 32.25 2722 75 + 2723 2 41.598000 -18.967000 -23.853000 75 K B 2 "LYS " " C " 6 0 0 1 28.7 2723 75 + 2724 15 41.785000 -18.147000 -24.755000 75 K B 2 "LYS " " O " 8 0 0 1 29.16 2724 75 + 2725 3 39.727000 -20.252000 -24.830000 75 K B 2 "LYS " " CB " 6 0 0 1 33.91 2725 75 + 2726 3 39.196000 -21.590000 -25.338000 75 K B 2 "LYS " " CG " 6 0 0 1 41.52 2726 75 + 2727 3 37.987000 -21.548000 -26.296000 75 K B 2 "LYS " " CD " 6 0 0 1 46.28 2727 75 + 2728 3 36.783000 -20.729000 -25.797000 75 K B 2 "LYS " " CE " 6 0 0 1 50.61 2728 75 + 2729 32 35.515000 -21.370000 -26.112000 75 K B 2 "LYS " " NZ " 7 1 0 1 52.05 2729 75 + 2730 43 40.286000 -21.555000 -22.671000 75 K B 2 "LYS " " H " 1 0 0 1 34.87 2730 75 + 2731 41 41.797000 -20.746000 -25.018000 75 K B 2 "LYS " " HA " 1 0 0 1 32.25 2731 75 + 2732 41 39.738000 -19.532000 -25.648000 75 K B 2 "LYS " " HB3" 1 0 0 1 33.91 2732 75 + 2733 41 39.049000 -19.856000 -24.074000 75 K B 2 "LYS " " HB2" 1 0 0 1 33.91 2733 75 + 2734 41 38.957000 -22.227000 -24.487000 75 K B 2 "LYS " " HG3" 1 0 0 1 41.52 2734 75 + 2735 41 40.009000 -22.142000 -25.811000 75 K B 2 "LYS " " HG2" 1 0 0 1 41.52 2735 75 + 2736 41 37.665000 -22.566000 -26.514000 75 K B 2 "LYS " " HD3" 1 0 0 1 46.28 2736 75 + 2737 41 38.308000 -21.164000 -27.264000 75 K B 2 "LYS " " HD2" 1 0 0 1 46.28 2737 75 + 2738 41 36.809000 -19.736000 -26.246000 75 K B 2 "LYS " " HE3" 1 0 0 1 50.61 2738 75 + 2739 41 36.861000 -20.590000 -24.719000 75 K B 2 "LYS " " HE2" 1 0 0 1 50.61 2739 75 + 2740 44 35.479000 -22.279000 -25.674000 75 K B 2 "LYS " " HZ1" 1 0 0 1 52.05 2740 75 + 2741 44 34.755000 -20.801000 -25.768000 75 K B 2 "LYS " " HZ2" 1 0 0 1 52.05 2741 75 + 2742 44 35.430000 -21.475000 -27.113000 75 K B 2 "LYS " " HZ3" 1 0 0 1 52.05 2742 75 + 2743 25 41.771000 -18.683000 -22.546000 76 S B 2 "SER " " N " 7 0 0 1 25.69 2743 76 + 2744 3 42.103000 -17.387000 -21.977000 76 S B 2 "SER " " CA " 6 0 0 1 23.15 2744 76 + 2745 2 41.089000 -16.305000 -22.314000 76 S B 2 "SER " " C " 6 0 0 1 21.94 2745 76 + 2746 15 41.408000 -15.149000 -22.630000 76 S B 2 "SER " " O " 8 0 0 1 21.7 2746 76 + 2747 3 43.496000 -16.954000 -22.421000 76 S B 2 "SER " " CB " 6 0 0 1 22.43 2747 76 + 2748 16 44.406000 -17.774000 -21.703000 76 S B 2 "SER " " OG " 8 0 0 1 28.15 2748 76 + 2749 43 41.670000 -19.411000 -21.853000 76 S B 2 "SER " " H " 1 0 0 1 25.69 2749 76 + 2750 41 42.121000 -17.497000 -20.893000 76 S B 2 "SER " " HA " 1 0 0 1 23.15 2750 76 + 2751 41 43.655000 -15.911000 -22.147000 76 S B 2 "SER " " HB3" 1 0 0 1 22.43 2751 76 + 2752 41 43.609000 -17.138000 -23.489000 76 S B 2 "SER " " HB2" 1 0 0 1 22.43 2752 76 + 2753 42 44.244000 -18.696000 -21.917000 76 S B 2 "SER " " HG " 1 0 0 1 28.15 2753 76 + 2754 25 39.811000 -16.707000 -22.237000 77 Q B 2 "GLN " " N " 7 0 2 1 19.44 2754 77 + 2755 3 38.722000 -15.807000 -22.580000 77 Q B 2 "GLN " " CA " 6 0 2 1 20.8 2755 77 + 2756 2 37.676000 -15.704000 -21.488000 77 Q B 2 "GLN " " C " 6 0 2 1 19.61 2756 77 + 2757 15 37.405000 -16.711000 -20.825000 77 Q B 2 "GLN " " O " 8 0 2 1 19.67 2757 77 + 2758 3 38.007000 -16.253000 -23.829000 77 Q B 2 "GLN " " CB " 6 0 2 1 20.67 2758 77 + 2759 3 38.970000 -16.138000 -24.968000 77 Q B 2 "GLN " " CG " 6 0 2 1 24.88 2759 77 + 2760 2 38.442000 -16.596000 -26.299000 77 Q B 2 "GLN " " CD " 6 0 2 1 27.21 2760 77 + 2761 15 37.645000 -17.657000 -26.368000 77 Q B 2 "GLN " " OE1" 8 0 2 1 29.73 2761 77 + 2762 25 38.721000 -15.959000 -27.320000 77 Q B 2 "GLN " " NE2" 7 0 2 1 23.99 2762 77 + 2763 43 39.594000 -17.647000 -21.937000 77 Q B 2 "GLN " " H " 1 0 2 1 19.44 2763 77 + 2764 41 39.137000 -14.814000 -22.755000 77 Q B 2 "GLN " " HA " 1 0 2 1 20.8 2764 77 + 2765 41 37.152000 -15.602000 -24.010000 77 Q B 2 "GLN " " HB3" 1 0 2 1 20.67 2765 77 + 2766 41 37.698000 -17.292000 -23.719000 77 Q B 2 "GLN " " HB2" 1 0 2 1 20.67 2766 77 + 2767 41 39.878000 -16.693000 -24.730000 77 Q B 2 "GLN " " HG3" 1 0 2 1 24.88 2767 77 + 2768 41 39.309000 -15.105000 -25.051000 77 Q B 2 "GLN " " HG2" 1 0 2 1 24.88 2768 77 + 2769 43 38.369000 -16.263000 -28.217000 77 Q B 2 "GLN " "HE22" 1 0 2 1 23.99 2769 77 + 2770 43 39.301000 -15.135000 -27.258000 77 Q B 2 "GLN " "HE21" 1 0 2 1 23.99 2770 77 + 2771 25 37.080000 -14.522000 -21.357000 78 V B 2 "VAL " " N " 7 0 2 1 18.98 2771 78 + 2772 3 36.040000 -14.230000 -20.381000 78 V B 2 "VAL " " CA " 6 0 2 1 18.12 2772 78 + 2773 2 34.902000 -13.706000 -21.239000 78 V B 2 "VAL " " C " 6 0 2 1 18.13 2773 78 + 2774 15 35.185000 -12.957000 -22.181000 78 V B 2 "VAL " " O " 8 0 2 1 18.61 2774 78 + 2775 3 36.471000 -13.107000 -19.371000 78 V B 2 "VAL " " CB " 6 0 2 1 19.2 2775 78 + 2776 3 35.368000 -12.822000 -18.341000 78 V B 2 "VAL " " CG1" 6 0 2 1 14.65 2776 78 + 2777 3 37.759000 -13.538000 -18.675000 78 V B 2 "VAL " " CG2" 6 0 2 1 15.32 2777 78 + 2778 43 37.343000 -13.755000 -21.959000 78 V B 2 "VAL " " H " 1 0 2 1 18.98 2778 78 + 2779 41 35.741000 -15.134000 -19.851000 78 V B 2 "VAL " " HA " 1 0 2 1 18.12 2779 78 + 2780 41 36.668000 -12.193000 -19.931000 78 V B 2 "VAL " " HB " 1 0 2 1 19.2 2780 78 + 2781 41 35.701000 -12.040000 -17.658000 78 V B 2 "VAL " "HG11" 1 0 2 1 14.65 2781 78 + 2782 41 34.465000 -12.494000 -18.856000 78 V B 2 "VAL " "HG12" 1 0 2 1 14.65 2782 78 + 2783 41 35.154000 -13.729000 -17.776000 78 V B 2 "VAL " "HG13" 1 0 2 1 14.65 2783 78 + 2784 41 38.068000 -12.766000 -17.971000 78 V B 2 "VAL " "HG21" 1 0 2 1 15.32 2784 78 + 2785 41 37.588000 -14.471000 -18.138000 78 V B 2 "VAL " "HG22" 1 0 2 1 15.32 2785 78 + 2786 41 38.542000 -13.686000 -19.418000 78 V B 2 "VAL " "HG23" 1 0 2 1 15.32 2786 78 + 2787 25 33.641000 -14.007000 -20.911000 79 F B 2 "PHE " " N " 7 0 2 1 18.59 2787 79 + 2788 3 32.473000 -13.619000 -21.679000 79 F B 2 "PHE " " CA " 6 0 2 1 20.06 2788 79 + 2789 2 31.477000 -12.893000 -20.803000 79 F B 2 "PHE " " C " 6 0 2 1 20.24 2789 79 + 2790 15 31.224000 -13.275000 -19.657000 79 F B 2 "PHE " " O " 8 0 2 1 21.6 2790 79 + 2791 3 31.740000 -14.848000 -22.290000 79 F B 2 "PHE " " CB " 6 0 2 1 21.76 2791 79 + 2792 2 32.700000 -15.831000 -22.953000 79 F B 2 "PHE " " CG " 6 0 2 1 22.54 2792 79 + 2793 2 33.220000 -15.572000 -24.211000 79 F B 2 "PHE " " CD1" 6 0 2 1 23.96 2793 79 + 2794 2 33.132000 -16.933000 -22.241000 79 F B 2 "PHE " " CD2" 6 0 2 1 23.63 2794 79 + 2795 2 34.166000 -16.423000 -24.755000 79 F B 2 "PHE " " CE1" 6 0 2 1 22.59 2795 79 + 2796 2 34.075000 -17.777000 -22.792000 79 F B 2 "PHE " " CE2" 6 0 2 1 24.85 2796 79 + 2797 2 34.595000 -17.514000 -24.034000 79 F B 2 "PHE " " CZ " 6 0 2 1 23.09 2797 79 + 2798 43 33.450000 -14.541000 -20.075000 79 F B 2 "PHE " " H " 1 0 2 1 18.59 2798 79 + 2799 41 32.784000 -12.956000 -22.486000 79 F B 2 "PHE " " HA " 1 0 2 1 20.06 2799 79 + 2800 41 31.008000 -14.506000 -23.022000 79 F B 2 "PHE " " HB3" 1 0 2 1 21.76 2800 79 + 2801 41 31.179000 -15.361000 -21.509000 79 F B 2 "PHE " " HB2" 1 0 2 1 21.76 2801 79 + 2802 41 32.887000 -14.707000 -24.765000 79 F B 2 "PHE " " HD1" 1 0 2 1 23.96 2802 79 + 2803 41 32.732000 -17.131000 -21.258000 79 F B 2 "PHE " " HD2" 1 0 2 1 23.63 2803 79 + 2804 41 34.564000 -16.229000 -25.740000 79 F B 2 "PHE " " HE1" 1 0 2 1 22.59 2804 79 + 2805 41 34.406000 -18.648000 -22.245000 79 F B 2 "PHE " " HE2" 1 0 2 1 24.85 2805 79 + 2806 41 35.347000 -18.171000 -24.445000 79 F B 2 "PHE " " HZ " 1 0 2 1 23.09 2806 79 + 2807 25 30.910000 -11.832000 -21.347000 80 L B 2 "LEU " " N " 7 0 2 1 19.56 2807 80 + 2808 3 29.825000 -11.104000 -20.708000 80 L B 2 "LEU " " CA " 6 0 2 1 20.7 2808 80 + 2809 2 28.657000 -11.371000 -21.647000 80 L B 2 "LEU " " C " 6 0 2 1 23.21 2809 80 + 2810 15 28.734000 -11.171000 -22.877000 80 L B 2 "LEU " " O " 8 0 2 1 21.29 2810 80 + 2811 3 30.075000 -9.584000 -20.655000 80 L B 2 "LEU " " CB " 6 0 2 1 20.9 2811 80 + 2812 3 28.942000 -8.632000 -20.207000 80 L B 2 "LEU " " CG " 6 0 2 1 22.67 2812 80 + 2813 3 28.633000 -8.859000 -18.745000 80 L B 2 "LEU " " CD1" 6 0 2 1 22.32 2813 80 + 2814 3 29.358000 -7.184000 -20.371000 80 L B 2 "LEU " " CD2" 6 0 2 1 21.34 2814 80 + 2815 43 31.227000 -11.494000 -22.244000 80 L B 2 "LEU " " H " 1 0 2 1 19.56 2815 80 + 2816 41 29.623000 -11.500000 -19.713000 80 L B 2 "LEU " " HA " 1 0 2 1 20.7 2816 80 + 2817 41 30.454000 -9.253000 -21.622000 80 L B 2 "LEU " " HB3" 1 0 2 1 20.9 2817 80 + 2818 41 30.960000 -9.392000 -20.048000 80 L B 2 "LEU " " HB2" 1 0 2 1 20.9 2818 80 + 2819 41 28.049000 -8.824000 -20.802000 80 L B 2 "LEU " " HG " 1 0 2 1 22.67 2819 80 + 2820 41 27.834000 -8.186000 -18.433000 80 L B 2 "LEU " "HD11" 1 0 2 1 22.32 2820 80 + 2821 41 28.317000 -9.891000 -18.596000 80 L B 2 "LEU " "HD12" 1 0 2 1 22.32 2821 80 + 2822 41 29.525000 -8.663000 -18.150000 80 L B 2 "LEU " "HD13" 1 0 2 1 22.32 2822 80 + 2823 41 28.545000 -6.533000 -20.049000 80 L B 2 "LEU " "HD21" 1 0 2 1 21.34 2823 80 + 2824 41 30.241000 -6.988000 -19.763000 80 L B 2 "LEU " "HD22" 1 0 2 1 21.34 2824 80 + 2825 41 29.587000 -6.988000 -21.418000 80 L B 2 "LEU " "HD23" 1 0 2 1 21.34 2825 80 + 2826 25 27.576000 -11.854000 -21.070000 81 K B 2 "LYS " " N " 7 0 2 1 24.98 2826 81 + 2827 3 26.367000 -12.112000 -21.826000 81 K B 2 "LYS " " CA " 6 0 2 1 28.81 2827 81 + 2828 2 25.338000 -11.225000 -21.157000 81 K B 2 "LYS " " C " 6 0 2 1 30.02 2828 81 + 2829 15 25.273000 -11.117000 -19.927000 81 K B 2 "LYS " " O " 8 0 2 1 30.72 2829 81 + 2830 3 26.001000 -13.586000 -21.726000 81 K B 2 "LYS " " CB " 6 0 2 1 31.7 2830 81 + 2831 3 27.005000 -14.413000 -22.528000 81 K B 2 "LYS " " CG " 6 0 2 1 38.07 2831 81 + 2832 3 27.137000 -15.885000 -22.113000 81 K B 2 "LYS " " CD " 6 0 2 1 41.5 2832 81 + 2833 3 28.478000 -16.231000 -21.423000 81 K B 2 "LYS " " CE " 6 0 2 1 41.32 2833 81 + 2834 32 28.711000 -15.498000 -20.184000 81 K B 2 "LYS " " NZ " 7 1 2 1 39.41 2834 81 + 2835 43 27.578000 -12.053000 -20.080000 81 K B 2 "LYS " " H " 1 0 2 1 24.98 2835 81 + 2836 41 26.500000 -11.822000 -22.868000 81 K B 2 "LYS " " HA " 1 0 2 1 28.81 2836 81 + 2837 41 25.000000 -13.740000 -22.129000 81 K B 2 "LYS " " HB3" 1 0 2 1 31.7 2837 81 + 2838 41 26.027000 -13.897000 -20.681000 81 K B 2 "LYS " " HB2" 1 0 2 1 31.7 2838 81 + 2839 41 27.984000 -13.936000 -22.480000 81 K B 2 "LYS " " HG3" 1 0 2 1 38.07 2839 81 + 2840 41 26.752000 -14.359000 -23.587000 81 K B 2 "LYS " " HG2" 1 0 2 1 38.07 2840 81 + 2841 41 27.007000 -16.520000 -22.989000 81 K B 2 "LYS " " HD3" 1 0 2 1 41.5 2841 81 + 2842 41 26.312000 -16.149000 -21.452000 81 K B 2 "LYS " " HD2" 1 0 2 1 41.5 2842 81 + 2843 41 29.299000 -16.043000 -22.114000 81 K B 2 "LYS " " HE3" 1 0 2 1 41.32 2843 81 + 2844 41 28.515000 -17.302000 -21.222000 81 K B 2 "LYS " " HE2" 1 0 2 1 41.32 2844 81 + 2845 44 29.409000 -15.979000 -19.634000 81 K B 2 "LYS " " HZ1" 1 0 2 1 39.41 2845 81 + 2846 44 29.036000 -14.566000 -20.399000 81 K B 2 "LYS " " HZ2" 1 0 2 1 39.41 2846 81 + 2847 44 27.850000 -15.441000 -19.659000 81 K B 2 "LYS " " HZ3" 1 0 2 1 39.41 2847 81 + 2848 25 24.578000 -10.544000 -21.977000 82 M B 2 "MET " " N " 7 0 2 1 32.25 2848 82 + 2849 3 23.597000 -9.595000 -21.511000 82 M B 2 "MET " " CA " 6 0 2 1 37.97 2849 82 + 2850 2 22.338000 -9.802000 -22.346000 82 M B 2 "MET " " C " 6 0 2 1 38.66 2850 82 + 2851 15 22.415000 -10.085000 -23.548000 82 M B 2 "MET " " O " 8 0 2 1 37.22 2851 82 + 2852 3 24.216000 -8.226000 -21.692000 82 M B 2 "MET " " CB " 6 0 2 1 40.96 2852 82 + 2853 3 23.529000 -7.074000 -21.018000 82 M B 2 "MET " " CG " 6 0 2 1 45.55 2853 82 + 2854 49 24.734000 -5.729000 -20.916000 82 M B 2 "MET " " SD " 16 0 2 1 50.25 2854 82 + 2855 3 23.695000 -4.726000 -19.885000 82 M B 2 "MET " " CE " 6 0 2 1 47.82 2855 82 + 2856 43 24.668000 -10.674000 -22.975000 82 M B 2 "MET " " H " 1 0 2 1 32.25 2856 82 + 2857 41 23.379000 -9.770000 -20.457000 82 M B 2 "MET " " HA " 1 0 2 1 37.97 2857 82 + 2858 41 24.311000 -8.013000 -22.757000 82 M B 2 "MET " " HB3" 1 0 2 1 40.96 2858 82 + 2859 41 25.258000 -8.259000 -21.373000 82 M B 2 "MET " " HB2" 1 0 2 1 40.96 2859 82 + 2860 41 23.229000 -7.369000 -20.012000 82 M B 2 "MET " " HG3" 1 0 2 1 45.55 2860 82 + 2861 41 22.680000 -6.755000 -21.622000 82 M B 2 "MET " " HG2" 1 0 2 1 45.55 2861 82 + 2862 41 24.206000 -3.791000 -19.653000 82 M B 2 "MET " " HE1" 1 0 2 1 47.82 2862 82 + 2863 41 22.763000 -4.510000 -20.408000 82 M B 2 "MET " " HE2" 1 0 2 1 47.82 2863 82 + 2864 41 23.477000 -5.259000 -18.960000 82 M B 2 "MET " " HE3" 1 0 2 1 47.82 2864 82 + 2865 25 21.149000 -9.745000 -21.780000 83 N B 2 "ASN " " N " 7 0 0 1 40.23 2865 83 + 2866 3 19.947000 -9.915000 -22.588000 83 N B 2 "ASN " " CA " 6 0 0 1 44.05 2866 83 + 2867 2 18.950000 -8.851000 -22.154000 83 N B 2 "ASN " " C " 6 0 0 1 42.86 2867 83 + 2868 15 19.288000 -8.021000 -21.307000 83 N B 2 "ASN " " O " 8 0 0 1 40.24 2868 83 + 2869 3 19.403000 -11.348000 -22.409000 83 N B 2 "ASN " " CB " 6 0 0 1 47.58 2869 83 + 2870 2 19.006000 -11.690000 -20.985000 83 N B 2 "ASN " " CG " 6 0 0 1 50.78 2870 83 + 2871 15 18.022000 -11.160000 -20.463000 83 N B 2 "ASN " " OD1" 8 0 0 1 53.73 2871 83 + 2872 25 19.732000 -12.562000 -20.300000 83 N B 2 "ASN " " ND2" 7 0 0 1 52.35 2872 83 + 2873 43 21.070000 -9.584000 -20.786000 83 N B 2 "ASN " " H " 1 0 0 1 40.23 2873 83 + 2874 41 20.199000 -9.759000 -23.637000 83 N B 2 "ASN " " HA " 1 0 0 1 44.05 2874 83 + 2875 41 20.148000 -12.063000 -22.758000 83 N B 2 "ASN " " HB3" 1 0 0 1 47.58 2875 83 + 2876 41 18.547000 -11.494000 -23.068000 83 N B 2 "ASN " " HB2" 1 0 0 1 47.58 2876 83 + 2877 43 19.477000 -12.797000 -19.351000 83 N B 2 "ASN " "HD22" 1 0 0 1 52.35 2877 83 + 2878 43 20.540000 -12.992000 -20.727000 83 N B 2 "ASN " "HD21" 1 0 0 1 52.35 2878 83 + 2879 25 17.750000 -8.789000 -22.750000 84 S B 2 "SER " " N " 7 0 0 1 42.66 2879 84 + 2880 3 16.730000 -7.769000 -22.479000 84 S B 2 "SER " " CA " 6 0 0 1 41.61 2880 84 + 2881 2 17.300000 -6.357000 -22.614000 84 S B 2 "SER " " C " 6 0 0 1 40.19 2881 84 + 2882 15 17.160000 -5.491000 -21.740000 84 S B 2 "SER " " O " 8 0 0 1 40.97 2882 84 + 2883 3 16.156000 -7.947000 -21.069000 84 S B 2 "SER " " CB " 6 0 0 1 42.32 2883 84 + 2884 16 15.724000 -9.267000 -20.771000 84 S B 2 "SER " " OG " 8 0 0 1 44.83 2884 84 + 2885 43 17.494000 -9.478000 -23.442000 84 S B 2 "SER " " H " 1 0 0 1 42.66 2885 84 + 2886 41 15.921000 -7.887000 -23.200000 84 S B 2 "SER " " HA " 1 0 0 1 41.61 2886 84 + 2887 41 15.326000 -7.255000 -20.927000 84 S B 2 "SER " " HB3" 1 0 0 1 42.32 2887 84 + 2888 41 16.899000 -7.636000 -20.335000 84 S B 2 "SER " " HB2" 1 0 0 1 42.32 2888 84 + 2889 42 16.488000 -9.841000 -20.680000 84 S B 2 "SER " " HG " 1 0 0 1 44.83 2889 84 + 2890 25 17.919000 -6.141000 -23.770000 85 L B 2 "LEU " " N " 7 0 0 1 40.45 2890 85 + 2891 3 18.653000 -4.928000 -24.069000 85 L B 2 "LEU " " CA " 6 0 0 1 42.04 2891 85 + 2892 2 17.763000 -3.707000 -24.235000 85 L B 2 "LEU " " C " 6 0 0 1 44.01 2892 85 + 2893 15 16.660000 -3.786000 -24.760000 85 L B 2 "LEU " " O " 8 0 0 1 46.67 2893 85 + 2894 3 19.471000 -5.166000 -25.321000 85 L B 2 "LEU " " CB " 6 0 0 1 40.74 2894 85 + 2895 3 20.510000 -6.272000 -25.260000 85 L B 2 "LEU " " CG " 6 0 0 1 40.88 2895 85 + 2896 3 21.094000 -6.493000 -26.640000 85 L B 2 "LEU " " CD1" 6 0 0 1 39.04 2896 85 + 2897 3 21.595000 -5.896000 -24.271000 85 L B 2 "LEU " " CD2" 6 0 0 1 42.44 2897 85 + 2898 43 17.892000 -6.843000 -24.496000 85 L B 2 "LEU " " H " 1 0 0 1 40.45 2898 85 + 2899 41 19.341000 -4.737000 -23.246000 85 L B 2 "LEU " " HA " 1 0 0 1 42.04 2899 85 + 2900 41 19.955000 -4.235000 -25.615000 85 L B 2 "LEU " " HB3" 1 0 0 1 40.74 2900 85 + 2901 41 18.799000 -5.351000 -26.159000 85 L B 2 "LEU " " HB2" 1 0 0 1 40.74 2901 85 + 2902 41 20.030000 -7.192000 -24.927000 85 L B 2 "LEU " " HG " 1 0 0 1 40.88 2902 85 + 2903 41 21.840000 -7.287000 -26.597000 85 L B 2 "LEU " "HD11" 1 0 0 1 39.04 2903 85 + 2904 41 20.300000 -6.779000 -27.330000 85 L B 2 "LEU " "HD12" 1 0 0 1 39.04 2904 85 + 2905 41 21.563000 -5.573000 -26.988000 85 L B 2 "LEU " "HD13" 1 0 0 1 39.04 2905 85 + 2906 41 22.340000 -6.691000 -24.228000 85 L B 2 "LEU " "HD21" 1 0 0 1 42.44 2906 85 + 2907 41 22.072000 -4.969000 -24.589000 85 L B 2 "LEU " "HD22" 1 0 0 1 42.44 2907 85 + 2908 41 21.155000 -5.758000 -23.283000 85 L B 2 "LEU " "HD23" 1 0 0 1 42.44 2908 85 + 2909 25 18.223000 -2.549000 -23.777000 86 H B 2 "HIS " " N " 7 0 0 1 44.63 2909 86 + 2910 3 17.444000 -1.318000 -23.767000 86 H B 2 "HIS " " CA " 6 0 0 1 45.13 2910 86 + 2911 2 18.373000 -0.306000 -24.431000 86 H B 2 "HIS " " C " 6 0 0 1 41.39 2911 86 + 2912 15 19.586000 -0.539000 -24.429000 86 H B 2 "HIS " " O " 8 0 0 1 38.37 2912 86 + 2913 3 17.119000 -0.839000 -22.309000 86 H B 2 "HIS " " CB " 6 0 0 1 51.26 2913 86 + 2914 2 16.677000 -1.889000 -21.270000 86 H B 2 "HIS " " CG " 6 0 0 1 58.87 2914 86 + 2915 25 17.565000 -2.804000 -20.758000 86 H B 2 "HIS " " ND1" 7 0 0 1 62.46 2915 86 + 2916 2 15.499000 -2.186000 -20.693000 86 H B 2 "HIS " " CD2" 6 0 0 1 60.48 2916 86 + 2917 2 16.899000 -3.582000 -19.944000 86 H B 2 "HIS " " CE1" 6 0 0 1 61.84 2917 86 + 2918 25 15.649000 -3.224000 -19.890000 86 H B 2 "HIS " " NE2" 7 0 0 1 61.83 2918 86 + 2919 43 19.162000 -2.488000 -23.409000 86 H B 2 "HIS " " H " 1 0 0 1 44.63 2919 86 + 2920 41 16.528000 -1.437000 -24.346000 86 H B 2 "HIS " " HA " 1 0 0 1 45.13 2920 86 + 2921 41 16.373000 -0.045000 -22.353000 86 H B 2 "HIS " " HB3" 1 0 0 1 51.26 2921 86 + 2922 41 17.973000 -0.287000 -21.917000 86 H B 2 "HIS " " HB2" 1 0 0 1 51.26 2922 86 + 2923 43 18.602000 -2.776000 -21.057000 86 H B 2 "HIS " " HD1" 1 0 0 1 62.46 2923 86 + 2924 41 14.679000 -1.637000 -20.907000 86 H B 2 "HIS " " HD2" 1 0 0 1 60.48 2924 86 + 2925 41 17.372000 -4.334000 -19.464000 86 H B 2 "HIS " " HE1" 1 0 0 1 61.84 2925 86 + 2926 25 17.951000 0.841000 -24.966000 87 T B 2 "THR " " N " 7 0 0 1 37.58 2926 87 + 2927 3 18.883000 1.796000 -25.556000 87 T B 2 "THR " " CA " 6 0 0 1 37.74 2927 87 + 2928 2 19.847000 2.429000 -24.567000 87 T B 2 "THR " " C " 6 0 0 1 33.31 2928 87 + 2929 15 20.916000 2.894000 -24.945000 87 T B 2 "THR " " O " 8 0 0 1 30.9 2929 87 + 2930 3 18.114000 2.905000 -26.273000 87 T B 2 "THR " " CB " 6 0 0 1 40.64 2930 87 + 2931 16 17.036000 3.278000 -25.411000 87 T B 2 "THR " " OG1" 8 0 0 1 44.7 2931 87 + 2932 3 17.648000 2.464000 -27.662000 87 T B 2 "THR " " CG2" 6 0 0 1 42.5 2932 87 + 2933 43 16.966000 1.065000 -24.969000 87 T B 2 "THR " " H " 1 0 0 1 37.58 2933 87 + 2934 41 19.474000 1.265000 -26.303000 87 T B 2 "THR " " HA " 1 0 0 1 37.74 2934 87 + 2935 41 18.776000 3.764000 -26.388000 87 T B 2 "THR " " HB " 1 0 0 1 40.64 2935 87 + 2936 42 16.790000 4.190000 -25.582000 87 T B 2 "THR " " HG1" 1 0 0 1 44.7 2936 87 + 2937 41 17.105000 3.280000 -28.140000 87 T B 2 "THR " "HG21" 1 0 0 1 42.5 2937 87 + 2938 41 18.514000 2.200000 -28.269000 87 T B 2 "THR " "HG22" 1 0 0 1 42.5 2938 87 + 2939 41 16.993000 1.598000 -27.568000 87 T B 2 "THR " "HG23" 1 0 0 1 42.5 2939 87 + 2940 25 19.519000 2.436000 -23.273000 88 D B 2 "ASP " " N " 7 0 0 1 33.88 2940 88 + 2941 3 20.434000 2.943000 -22.265000 88 D B 2 "ASP " " CA " 6 0 0 1 34.06 2941 88 + 2942 2 21.599000 2.016000 -21.976000 88 D B 2 "ASP " " C " 6 0 0 1 30.07 2942 88 + 2943 15 22.459000 2.351000 -21.168000 88 D B 2 "ASP " " O " 8 0 0 1 29.93 2943 88 + 2944 3 19.667000 3.252000 -20.980000 88 D B 2 "ASP " " CB " 6 0 0 1 36.7 2944 88 + 2945 2 18.705000 4.418000 -21.193000 88 D B 2 "ASP " " CG " 6 0 0 1 42.3 2945 88 + 2946 15 19.073000 5.462000 -21.752000 88 D B 2 "ASP " " OD1" 8 0 0 1 43.35 2946 88 + 2947 18 17.553000 4.254000 -20.819000 88 D B 2 "ASP " " OD2" 8 -1 0 1 45.96 2947 88 + 2948 43 18.619000 2.084000 -22.978000 88 D B 2 "ASP " " H " 1 0 0 1 33.88 2948 88 + 2949 41 20.845000 3.882000 -22.636000 88 D B 2 "ASP " " HA " 1 0 0 1 34.06 2949 88 + 2950 41 20.372000 3.503000 -20.188000 88 D B 2 "ASP " " HB3" 1 0 0 1 36.7 2950 88 + 2951 41 19.106000 2.370000 -20.671000 88 D B 2 "ASP " " HB2" 1 0 0 1 36.7 2951 88 + 2952 25 21.635000 0.862000 -22.647000 89 D B 2 "ASP " " N " 7 0 0 1 27.06 2952 89 + 2953 3 22.790000 -0.034000 -22.632000 89 D B 2 "ASP " " CA " 6 0 0 1 28.97 2953 89 + 2954 2 23.842000 0.381000 -23.675000 89 D B 2 "ASP " " C " 6 0 0 1 25.9 2954 89 + 2955 15 24.880000 -0.268000 -23.795000 89 D B 2 "ASP " " O " 8 0 0 1 25.58 2955 89 + 2956 3 22.350000 -1.496000 -22.912000 89 D B 2 "ASP " " CB " 6 0 0 1 28.29 2956 89 + 2957 2 21.489000 -2.140000 -21.831000 89 D B 2 "ASP " " CG " 6 0 0 1 28.53 2957 89 + 2958 15 21.618000 -1.788000 -20.666000 89 D B 2 "ASP " " OD1" 8 0 0 1 28.81 2958 89 + 2959 18 20.695000 -3.017000 -22.146000 89 D B 2 "ASP " " OD2" 8 -1 0 1 26.95 2959 89 + 2960 43 20.839000 0.573000 -23.198000 89 D B 2 "ASP " " H " 1 0 0 1 27.06 2960 89 + 2961 41 23.247000 0.007000 -21.643000 89 D B 2 "ASP " " HA " 1 0 0 1 28.97 2961 89 + 2962 41 23.233000 -2.111000 -23.083000 89 D B 2 "ASP " " HB3" 1 0 0 1 28.29 2962 89 + 2963 41 21.822000 -1.537000 -23.865000 89 D B 2 "ASP " " HB2" 1 0 0 1 28.29 2963 89 + 2964 25 23.601000 1.442000 -24.463000 90 T B 2 "THR " " N " 7 0 0 1 22.88 2964 90 + 2965 3 24.568000 1.932000 -25.444000 90 T B 2 "THR " " CA " 6 0 0 1 23.95 2965 90 + 2966 2 25.749000 2.484000 -24.661000 90 T B 2 "THR " " C " 6 0 0 1 21.35 2966 90 + 2967 15 25.557000 3.389000 -23.846000 90 T B 2 "THR " " O " 8 0 0 1 21.53 2967 90 + 2968 3 23.921000 3.047000 -26.331000 90 T B 2 "THR " " CB " 6 0 0 1 25.74 2968 90 + 2969 16 22.864000 2.377000 -27.026000 90 T B 2 "THR " " OG1" 8 0 0 1 26.97 2969 90 + 2970 3 24.879000 3.757000 -27.288000 90 T B 2 "THR " " CG2" 6 0 0 1 23.62 2970 90 + 2971 43 22.723000 1.935000 -24.391000 90 T B 2 "THR " " H " 1 0 0 1 22.88 2971 90 + 2972 41 24.900000 1.108000 -26.075000 90 T B 2 "THR " " HA " 1 0 0 1 23.95 2972 90 + 2973 41 23.478000 3.794000 -25.673000 90 T B 2 "THR " " HB " 1 0 0 1 25.74 2973 90 + 2974 42 22.061000 2.416000 -26.502000 90 T B 2 "THR " " HG1" 1 0 0 1 26.97 2974 90 + 2975 41 24.334000 4.510000 -27.856000 90 T B 2 "THR " "HG21" 1 0 0 1 23.62 2975 90 + 2976 41 25.673000 4.238000 -26.717000 90 T B 2 "THR " "HG22" 1 0 0 1 23.62 2976 90 + 2977 41 25.314000 3.030000 -27.974000 90 T B 2 "THR " "HG23" 1 0 0 1 23.62 2977 90 + 2978 25 26.953000 1.959000 -24.875000 91 A B 2 "ALA " " N " 7 0 2 1 21.72 2978 91 + 2979 3 28.104000 2.354000 -24.089000 91 A B 2 "ALA " " CA " 6 0 2 1 22.19 2979 91 + 2980 2 29.372000 1.756000 -24.678000 91 A B 2 "ALA " " C " 6 0 2 1 19.48 2980 91 + 2981 15 29.361000 0.999000 -25.645000 91 A B 2 "ALA " " O " 8 0 2 1 19.01 2981 91 + 2982 3 27.947000 1.832000 -22.652000 91 A B 2 "ALA " " CB " 6 0 2 1 17.84 2982 91 + 2983 43 27.081000 1.267000 -25.600000 91 A B 2 "ALA " " H " 1 0 2 1 21.72 2983 91 + 2984 41 28.183000 3.441000 -24.077000 91 A B 2 "ALA " " HA " 1 0 2 1 22.19 2984 91 + 2985 41 28.813000 2.129000 -22.060000 91 A B 2 "ALA " " HB1" 1 0 2 1 17.84 2985 91 + 2986 41 27.044000 2.252000 -22.209000 91 A B 2 "ALA " " HB2" 1 0 2 1 17.84 2986 91 + 2987 41 27.873000 0.745000 -22.666000 91 A B 2 "ALA " " HB3" 1 0 2 1 17.84 2987 91 + 2988 25 30.492000 2.155000 -24.114000 92 R B 2 "ARG " " N " 7 0 2 1 20.12 2988 92 + 2989 3 31.753000 1.497000 -24.365000 92 R B 2 "ARG " " CA " 6 0 2 1 18.84 2989 92 + 2990 2 31.905000 0.484000 -23.236000 92 R B 2 "ARG " " C " 6 0 2 1 16.51 2990 92 + 2991 15 31.730000 0.859000 -22.080000 92 R B 2 "ARG " " O " 8 0 2 1 16.79 2991 92 + 2992 3 32.859000 2.504000 -24.310000 92 R B 2 "ARG " " CB " 6 0 2 1 19.79 2992 92 + 2993 3 34.146000 1.860000 -24.752000 92 R B 2 "ARG " " CG " 6 0 2 1 24.39 2993 92 + 2994 3 35.141000 2.945000 -25.026000 92 R B 2 "ARG " " CD " 6 0 2 1 29.03 2994 92 + 2995 25 36.167000 2.312000 -25.819000 92 R B 2 "ARG " " NE " 7 0 2 1 36.81 2995 92 + 2996 2 36.198000 2.397000 -27.151000 92 R B 2 "ARG " " CZ " 6 0 2 1 38.65 2996 92 + 2997 25 35.325000 3.148000 -27.827000 92 R B 2 "ARG " " NH1" 7 0 2 1 40.45 2997 92 + 2998 31 37.151000 1.735000 -27.804000 92 R B 2 "ARG " " NH2" 7 1 2 1 39.51 2998 92 + 2999 43 30.487000 2.944000 -23.484000 92 R B 2 "ARG " " H " 1 0 2 1 20.12 2999 92 + 3000 41 31.738000 0.995000 -25.332000 92 R B 2 "ARG " " HA " 1 0 2 1 18.84 3000 92 + 3001 41 32.968000 2.869000 -23.289000 92 R B 2 "ARG " " HB3" 1 0 2 1 19.79 3001 92 + 3002 41 32.624000 3.338000 -24.972000 92 R B 2 "ARG " " HB2" 1 0 2 1 19.79 3002 92 + 3003 41 33.972000 1.289000 -25.664000 92 R B 2 "ARG " " HG3" 1 0 2 1 24.39 3003 92 + 3004 41 34.521000 1.216000 -23.957000 92 R B 2 "ARG " " HG2" 1 0 2 1 24.39 3004 92 + 3005 41 35.571000 3.287000 -24.085000 92 R B 2 "ARG " " HD3" 1 0 2 1 29.03 3005 92 + 3006 41 34.666000 3.732000 -25.612000 92 R B 2 "ARG " " HD2" 1 0 2 1 29.03 3006 92 + 3007 43 36.880000 1.790000 -25.330000 92 R B 2 "ARG " " HE " 1 0 2 1 36.81 3007 92 + 3008 43 35.372000 3.193000 -28.835000 92 R B 2 "ARG " "HH12" 1 0 2 1 40.45 3008 92 + 3009 43 34.618000 3.671000 -27.330000 92 R B 2 "ARG " "HH11" 1 0 2 1 40.45 3009 92 + 3010 44 37.198000 1.781000 -28.812000 92 R B 2 "ARG " "HH22" 1 0 2 1 39.51 3010 92 + 3011 44 37.827000 1.186000 -27.292000 92 R B 2 "ARG " "HH21" 1 0 2 1 39.51 3011 92 + 3012 25 32.220000 -0.772000 -23.534000 93 Y B 2 "TYR " " N " 7 0 2 1 16.86 3012 93 + 3013 3 32.302000 -1.842000 -22.550000 93 Y B 2 "TYR " " CA " 6 0 2 1 18.22 3013 93 + 3014 2 33.775000 -2.198000 -22.412000 93 Y B 2 "TYR " " C " 6 0 2 1 19.03 3014 93 + 3015 15 34.430000 -2.301000 -23.464000 93 Y B 2 "TYR " " O " 8 0 2 1 20.09 3015 93 + 3016 3 31.494000 -3.103000 -23.010000 93 Y B 2 "TYR " " CB " 6 0 2 1 17.04 3016 93 + 3017 2 30.000000 -2.919000 -22.825000 93 Y B 2 "TYR " " CG " 6 0 2 1 18.3 3017 93 + 3018 2 29.281000 -2.100000 -23.691000 93 Y B 2 "TYR " " CD1" 6 0 2 1 17.07 3018 93 + 3019 2 29.373000 -3.520000 -21.747000 93 Y B 2 "TYR " " CD2" 6 0 2 1 19.14 3019 93 + 3020 2 27.935000 -1.861000 -23.461000 93 Y B 2 "TYR " " CE1" 6 0 2 1 19.34 3020 93 + 3021 2 28.023000 -3.283000 -21.524000 93 Y B 2 "TYR " " CE2" 6 0 2 1 18.71 3021 93 + 3022 2 27.314000 -2.459000 -22.374000 93 Y B 2 "TYR " " CZ " 6 0 2 1 19.85 3022 93 + 3023 16 25.984000 -2.211000 -22.104000 93 Y B 2 "TYR " " OH " 8 0 2 1 21.23 3023 93 + 3024 43 32.419000 -1.029000 -24.490000 93 Y B 2 "TYR " " H " 1 0 2 1 16.86 3024 93 + 3025 41 31.918000 -1.490000 -21.592000 93 Y B 2 "TYR " " HA " 1 0 2 1 18.22 3025 93 + 3026 41 31.825000 -3.973000 -22.443000 93 Y B 2 "TYR " " HB3" 1 0 2 1 17.04 3026 93 + 3027 41 31.707000 -3.307000 -24.059000 93 Y B 2 "TYR " " HB2" 1 0 2 1 17.04 3027 93 + 3028 41 29.772000 -1.651000 -24.542000 93 Y B 2 "TYR " " HD1" 1 0 2 1 17.07 3028 93 + 3029 41 29.933000 -4.167000 -21.088000 93 Y B 2 "TYR " " HD2" 1 0 2 1 19.14 3029 93 + 3030 41 27.380000 -1.215000 -24.125000 93 Y B 2 "TYR " " HE1" 1 0 2 1 19.34 3030 93 + 3031 41 27.525000 -3.744000 -20.684000 93 Y B 2 "TYR " " HE2" 1 0 2 1 18.71 3031 93 + 3032 42 25.654000 -1.541000 -22.707000 93 Y B 2 "TYR " " HH " 1 0 2 1 21.23 3032 93 + 3033 25 34.249000 -2.443000 -21.186000 94 Y B 2 "TYR " " N " 7 0 2 1 15.68 3033 94 + 3034 3 35.646000 -2.680000 -20.868000 94 Y B 2 "TYR " " CA " 6 0 2 1 14.12 3034 94 + 3035 2 35.761000 -3.886000 -19.995000 94 Y B 2 "TYR " " C " 6 0 2 1 13.9 3035 94 + 3036 15 34.903000 -4.067000 -19.123000 94 Y B 2 "TYR " " O " 8 0 2 1 15.28 3036 94 + 3037 3 36.307000 -1.623000 -20.028000 94 Y B 2 "TYR " " CB " 6 0 2 1 14.26 3037 94 + 3038 2 36.460000 -0.221000 -20.601000 94 Y B 2 "TYR " " CG " 6 0 2 1 16.04 3038 94 + 3039 2 37.569000 0.065000 -21.386000 94 Y B 2 "TYR " " CD1" 6 0 2 1 16.5 3039 94 + 3040 2 35.511000 0.752000 -20.309000 94 Y B 2 "TYR " " CD2" 6 0 2 1 17.71 3040 94 + 3041 2 37.741000 1.337000 -21.890000 94 Y B 2 "TYR " " CE1" 6 0 2 1 17.17 3041 94 + 3042 2 35.677000 2.035000 -20.816000 94 Y B 2 "TYR " " CE2" 6 0 2 1 19.45 3042 94 + 3043 2 36.797000 2.299000 -21.593000 94 Y B 2 "TYR " " CZ " 6 0 2 1 20.55 3043 94 + 3044 16 37.004000 3.566000 -22.055000 94 Y B 2 "TYR " " OH " 8 0 2 1 23.96 3044 94 + 3045 43 33.619000 -2.473000 -20.398000 94 Y B 2 "TYR " " H " 1 0 2 1 15.68 3045 94 + 3046 41 36.214000 -2.832000 -21.786000 94 Y B 2 "TYR " " HA " 1 0 2 1 14.12 3046 94 + 3047 41 37.283000 -1.984000 -19.705000 94 Y B 2 "TYR " " HB3" 1 0 2 1 14.26 3047 94 + 3048 41 35.796000 -1.561000 -19.067000 94 Y B 2 "TYR " " HB2" 1 0 2 1 14.26 3048 94 + 3049 41 38.293000 -0.707000 -21.600000 94 Y B 2 "TYR " " HD1" 1 0 2 1 16.5 3049 94 + 3050 41 34.657000 0.507000 -19.695000 94 Y B 2 "TYR " " HD2" 1 0 2 1 17.71 3050 94 + 3051 41 38.601000 1.563000 -22.503000 94 Y B 2 "TYR " " HE1" 1 0 2 1 17.17 3051 94 + 3052 41 34.944000 2.799000 -20.603000 94 Y B 2 "TYR " " HE2" 1 0 2 1 19.45 3052 94 + 3053 42 36.278000 4.130000 -21.779000 94 Y B 2 "TYR " " HH " 1 0 2 1 23.96 3053 94 + 3054 25 36.761000 -4.748000 -20.234000 95 C B 2 "CYS " " N " 7 0 2 1 14.2 3054 95 + 3055 3 37.149000 -5.720000 -19.250000 95 C B 2 "CYS " " CA " 6 0 2 1 13.05 3055 95 + 3056 2 38.438000 -5.178000 -18.638000 95 C B 2 "CYS " " C " 6 0 2 1 14.09 3056 95 + 3057 15 39.215000 -4.447000 -19.310000 95 C B 2 "CYS " " O " 8 0 2 1 16.12 3057 95 + 3058 3 37.343000 -7.080000 -19.888000 95 C B 2 "CYS " " CB " 6 0 2 1 15.85 3058 95 + 3059 49 38.492000 -7.300000 -21.257000 95 C B 2 "CYS " " SG " 16 0 2 1 16.65 3059 95 + 3060 43 37.253000 -4.719000 -21.116000 95 C B 2 "CYS " " H " 1 0 2 1 14.2 3060 95 + 3061 41 36.380000 -5.785000 -18.480000 95 C B 2 "CYS " " HA " 1 0 2 1 13.05 3061 95 + 3062 41 36.370000 -7.476000 -20.178000 95 C B 2 "CYS " " HB3" 1 0 2 1 15.85 3062 95 + 3063 41 37.580000 -7.804000 -19.109000 95 C B 2 "CYS " " HB2" 1 0 2 1 15.85 3063 95 + 3064 25 38.670000 -5.454000 -17.359000 96 A B 2 "ALA " " N " 7 0 2 1 13.4 3064 96 + 3065 3 39.853000 -4.999000 -16.655000 96 A B 2 "ALA " " CA " 6 0 2 1 12.33 3065 96 + 3066 2 40.282000 -6.103000 -15.699000 96 A B 2 "ALA " " C " 6 0 2 1 13.7 3066 96 + 3067 15 39.436000 -6.805000 -15.115000 96 A B 2 "ALA " " O " 8 0 2 1 14.36 3067 96 + 3068 3 39.570000 -3.768000 -15.826000 96 A B 2 "ALA " " CB " 6 0 2 1 10 3068 96 + 3069 43 38.006000 -6.004000 -16.833000 96 A B 2 "ALA " " H " 1 0 2 1 13.4 3069 96 + 3070 41 40.652000 -4.792000 -17.367000 96 A B 2 "ALA " " HA " 1 0 2 1 12.33 3070 96 + 3071 41 40.480000 -3.457000 -15.314000 96 A B 2 "ALA " " HB1" 1 0 2 1 10 3071 96 + 3072 41 39.226000 -2.963000 -16.476000 96 A B 2 "ALA " " HB2" 1 0 2 1 10 3072 96 + 3073 41 38.799000 -3.994000 -15.090000 96 A B 2 "ALA " " HB3" 1 0 2 1 10 3073 96 + 3074 25 41.589000 -6.349000 -15.588000 97 R B 2 "ARG " " N " 7 0 2 1 12.97 3074 97 + 3075 3 42.117000 -7.298000 -14.633000 97 R B 2 "ARG " " CA " 6 0 2 1 12.03 3075 97 + 3076 2 42.064000 -6.729000 -13.201000 97 R B 2 "ARG " " C " 6 0 2 1 14.46 3076 97 + 3077 15 42.436000 -5.571000 -12.918000 97 R B 2 "ARG " " O " 8 0 2 1 16.3 3077 97 + 3078 3 43.572000 -7.634000 -14.990000 97 R B 2 "ARG " " CB " 6 0 2 1 11.35 3078 97 + 3079 3 44.068000 -8.837000 -14.175000 97 R B 2 "ARG " " CG " 6 0 2 1 12.2 3079 97 + 3080 3 45.504000 -9.186000 -14.434000 97 R B 2 "ARG " " CD " 6 0 2 1 10.15 3080 97 + 3081 25 46.470000 -8.305000 -13.813000 97 R B 2 "ARG " " NE " 7 0 2 1 14.9 3081 97 + 3082 2 47.753000 -8.644000 -13.702000 97 R B 2 "ARG " " CZ " 6 0 2 1 13.92 3082 97 + 3083 25 48.190000 -9.842000 -14.086000 97 R B 2 "ARG " " NH1" 7 0 2 1 14.34 3083 97 + 3084 31 48.608000 -7.820000 -13.102000 97 R B 2 "ARG " " NH2" 7 1 2 1 16.95 3084 97 + 3085 43 42.246000 -5.865000 -16.183000 97 R B 2 "ARG " " H " 1 0 2 1 12.97 3085 97 + 3086 41 41.522000 -8.210000 -14.674000 97 R B 2 "ARG " " HA " 1 0 2 1 12.03 3086 97 + 3087 41 44.205000 -6.771000 -14.784000 97 R B 2 "ARG " " HB3" 1 0 2 1 11.35 3087 97 + 3088 41 43.641000 -7.863000 -16.053000 97 R B 2 "ARG " " HB2" 1 0 2 1 11.35 3088 97 + 3089 41 43.441000 -9.702000 -14.390000 97 R B 2 "ARG " " HG3" 1 0 2 1 12.2 3089 97 + 3090 41 43.931000 -8.636000 -13.113000 97 R B 2 "ARG " " HG2" 1 0 2 1 12.2 3090 97 + 3091 41 45.680000 -9.213000 -15.509000 97 R B 2 "ARG " " HD3" 1 0 2 1 10.15 3091 97 + 3092 41 45.690000 -10.210000 -14.111000 97 R B 2 "ARG " " HD2" 1 0 2 1 10.15 3092 97 + 3093 43 46.151000 -7.414000 -13.459000 97 R B 2 "ARG " " HE " 1 0 2 1 14.9 3093 97 + 3094 43 49.168000 -10.077000 -13.992000 97 R B 2 "ARG " "HH12" 1 0 2 1 14.34 3094 97 + 3095 43 47.544000 -10.516000 -14.471000 97 R B 2 "ARG " "HH11" 1 0 2 1 14.34 3095 97 + 3096 44 49.581000 -8.076000 -13.017000 97 R B 2 "ARG " "HH22" 1 0 2 1 16.95 3096 97 + 3097 44 48.284000 -6.938000 -12.731000 97 R B 2 "ARG " "HH21" 1 0 2 1 16.95 3097 97 + 3098 25 41.586000 -7.562000 -12.280000 98 E B 2 "GLU " " N " 7 0 2 1 12.47 3098 98 + 3099 3 41.648000 -7.217000 -10.886000 98 E B 2 "GLU " " CA " 6 0 2 1 12.99 3099 98 + 3100 2 42.817000 -7.978000 -10.288000 98 E B 2 "GLU " " C " 6 0 2 1 11.55 3100 98 + 3101 15 42.907000 -9.213000 -10.402000 98 E B 2 "GLU " " O " 8 0 2 1 14.1 3101 98 + 3102 3 40.400000 -7.618000 -10.144000 98 E B 2 "GLU " " CB " 6 0 2 1 14.25 3102 98 + 3103 3 40.452000 -7.154000 -8.673000 98 E B 2 "GLU " " CG " 6 0 2 1 15.05 3103 98 + 3104 2 39.092000 -7.121000 -7.975000 98 E B 2 "GLU " " CD " 6 0 2 1 17.2 3104 98 + 3105 15 38.092000 -6.939000 -8.658000 98 E B 2 "GLU " " OE1" 8 0 2 1 15.93 3105 98 + 3106 18 39.050000 -7.260000 -6.756000 98 E B 2 "GLU " " OE2" 8 -1 2 1 15.39 3106 98 + 3107 43 41.177000 -8.442000 -12.559000 98 E B 2 "GLU " " H " 1 0 2 1 12.47 3107 98 + 3108 41 41.812000 -6.145000 -10.779000 98 E B 2 "GLU " " HA " 1 0 2 1 12.99 3108 98 + 3109 41 40.290000 -8.702000 -10.179000 98 E B 2 "GLU " " HB3" 1 0 2 1 14.25 3109 98 + 3110 41 39.530000 -7.178000 -10.633000 98 E B 2 "GLU " " HB2" 1 0 2 1 14.25 3110 98 + 3111 41 40.908000 -6.165000 -8.622000 98 E B 2 "GLU " " HG3" 1 0 2 1 15.05 3111 98 + 3112 41 41.129000 -7.800000 -8.114000 98 E B 2 "GLU " " HG2" 1 0 2 1 15.05 3112 98 + 3113 25 43.681000 -7.248000 -9.612000 99 R B 2 "ARG " " N " 7 0 2 1 10.98 3113 99 + 3114 3 44.751000 -7.824000 -8.850000 99 R B 2 "ARG " " CA " 6 0 2 1 11.85 3114 99 + 3115 2 44.632000 -7.287000 -7.430000 99 R B 2 "ARG " " C " 6 0 2 1 10.49 3115 99 + 3116 15 44.845000 -6.103000 -7.200000 99 R B 2 "ARG " " O " 8 0 2 1 11.09 3116 99 + 3117 3 46.067000 -7.416000 -9.442000 99 R B 2 "ARG " " CB " 6 0 2 1 15.4 3117 99 + 3118 3 47.138000 -8.143000 -8.709000 99 R B 2 "ARG " " CG " 6 0 2 1 20.02 3118 99 + 3119 3 48.379000 -7.350000 -8.849000 99 R B 2 "ARG " " CD " 6 0 2 1 22.84 3119 99 + 3120 25 49.340000 -8.022000 -8.030000 99 R B 2 "ARG " " NE " 7 0 2 1 30.25 3120 99 + 3121 2 50.559000 -7.546000 -7.851000 99 R B 2 "ARG " " CZ " 6 0 2 1 35.06 3121 99 + 3122 25 51.024000 -6.483000 -8.527000 99 R B 2 "ARG " " NH1" 7 0 2 1 37.67 3122 99 + 3123 31 51.336000 -8.225000 -7.018000 99 R B 2 "ARG " " NH2" 7 1 2 1 37.39 3123 99 + 3124 43 43.605000 -6.241000 -9.617000 99 R B 2 "ARG " " H " 1 0 2 1 10.98 3124 99 + 3125 41 44.664000 -8.911000 -8.847000 99 R B 2 "ARG " " HA " 1 0 2 1 11.85 3125 99 + 3126 41 46.205000 -6.342000 -9.315000 99 R B 2 "ARG " " HB3" 1 0 2 1 15.4 3126 99 + 3127 41 46.094000 -7.696000 -10.495000 99 R B 2 "ARG " " HB2" 1 0 2 1 15.4 3127 99 + 3128 41 47.283000 -9.125000 -9.159000 99 R B 2 "ARG " " HG3" 1 0 2 1 20.02 3128 99 + 3129 41 46.871000 -8.215000 -7.655000 99 R B 2 "ARG " " HG2" 1 0 2 1 20.02 3129 99 + 3130 41 48.212000 -6.346000 -8.460000 99 R B 2 "ARG " " HD3" 1 0 2 1 22.84 3130 99 + 3131 41 48.709000 -7.375000 -9.888000 99 R B 2 "ARG " " HD2" 1 0 2 1 22.84 3131 99 + 3132 43 49.064000 -8.884000 -7.582000 99 R B 2 "ARG " " HE " 1 0 2 1 30.25 3132 99 + 3133 43 51.963000 -6.150000 -8.361000 99 R B 2 "ARG " "HH12" 1 0 2 1 37.67 3133 99 + 3134 43 50.435000 -6.016000 -9.202000 99 R B 2 "ARG " "HH11" 1 0 2 1 37.67 3134 99 + 3135 44 52.279000 -7.912000 -6.839000 99 R B 2 "ARG " "HH22" 1 0 2 1 37.39 3135 99 + 3136 44 50.984000 -9.055000 -6.563000 99 R B 2 "ARG " "HH21" 1 0 2 1 37.39 3136 99 + 3137 25 44.224000 -8.106000 -6.464000 100 D B 2 "ASP " " N " 7 0 0 1 8.92 3137 100 + 3138 3 44.160000 -7.700000 -5.079000 100 D B 2 "ASP " " CA " 6 0 0 1 10.96 3138 100 + 3139 2 43.546000 -6.307000 -4.775000 100 D B 2 "ASP " " C " 6 0 0 1 10.1 3139 100 + 3140 15 44.097000 -5.418000 -4.135000 100 D B 2 "ASP " " O " 8 0 0 1 10.77 3140 100 + 3141 3 45.581000 -7.797000 -4.494000 100 D B 2 "ASP " " CB " 6 0 0 1 9.55 3141 100 + 3142 2 45.614000 -7.785000 -2.979000 100 D B 2 "ASP " " CG " 6 0 0 1 12.58 3142 100 + 3143 15 44.706000 -8.363000 -2.378000 100 D B 2 "ASP " " OD1" 8 0 0 1 12.97 3143 100 + 3144 18 46.531000 -7.213000 -2.416000 100 D B 2 "ASP " " OD2" 8 -1 0 1 14.49 3144 100 + 3145 43 43.945000 -9.051000 -6.687000 100 D B 2 "ASP " " H " 1 0 0 1 8.92 3145 100 + 3146 41 43.550000 -8.438000 -4.558000 100 D B 2 "ASP " " HA " 1 0 0 1 10.96 3146 100 + 3147 41 46.186000 -6.975000 -4.876000 100 D B 2 "ASP " " HB3" 1 0 0 1 9.55 3147 100 + 3148 41 46.061000 -8.705000 -4.859000 100 D B 2 "ASP " " HB2" 1 0 0 1 9.55 3148 100 + 3149 25 42.289000 -6.227000 -5.245000 101 Y B 2 "TYR " " N " 7 0 0 1 9.35 3149 101 + 3150 3 41.403000 -5.080000 -5.045000 101 Y B 2 "TYR " " CA " 6 0 0 1 10.99 3150 101 + 3151 2 41.802000 -3.751000 -5.704000 101 Y B 2 "TYR " " C " 6 0 0 1 13.35 3151 101 + 3152 15 41.624000 -2.657000 -5.149000 101 Y B 2 "TYR " " O " 8 0 0 1 11.81 3152 101 + 3153 3 41.157000 -4.919000 -3.480000 101 Y B 2 "TYR " " CB " 6 0 0 1 12.47 3153 101 + 3154 2 40.623000 -6.223000 -2.907000 101 Y B 2 "TYR " " CG " 6 0 0 1 11.97 3154 101 + 3155 2 39.279000 -6.545000 -3.045000 101 Y B 2 "TYR " " CD1" 6 0 0 1 12.15 3155 101 + 3156 2 41.500000 -7.152000 -2.370000 101 Y B 2 "TYR " " CD2" 6 0 0 1 11.69 3156 101 + 3157 2 38.829000 -7.807000 -2.642000 101 Y B 2 "TYR " " CE1" 6 0 0 1 12.7 3157 101 + 3158 2 41.078000 -8.405000 -1.977000 101 Y B 2 "TYR " " CE2" 6 0 0 1 10.72 3158 101 + 3159 2 39.734000 -8.711000 -2.132000 101 Y B 2 "TYR " " CZ " 6 0 0 1 14.73 3159 101 + 3160 16 39.288000 -9.962000 -1.788000 101 Y B 2 "TYR " " OH " 8 0 0 1 15.75 3160 101 + 3161 43 41.899000 -6.992000 -5.776000 101 Y B 2 "TYR " " H " 1 0 0 1 9.35 3161 101 + 3162 41 40.442000 -5.358000 -5.478000 101 Y B 2 "TYR " " HA " 1 0 0 1 10.99 3162 101 + 3163 41 40.433000 -4.123000 -3.306000 101 Y B 2 "TYR " " HB3" 1 0 0 1 12.47 3163 101 + 3164 41 42.096000 -4.664000 -2.989000 101 Y B 2 "TYR " " HB2" 1 0 0 1 12.47 3164 101 + 3165 41 38.591000 -5.824000 -3.461000 101 Y B 2 "TYR " " HD1" 1 0 0 1 12.15 3165 101 + 3166 41 42.544000 -6.903000 -2.250000 101 Y B 2 "TYR " " HD2" 1 0 0 1 11.69 3166 101 + 3167 41 37.783000 -8.062000 -2.733000 101 Y B 2 "TYR " " HE1" 1 0 0 1 12.7 3167 101 + 3168 41 41.786000 -9.109000 -1.565000 101 Y B 2 "TYR " " HE2" 1 0 0 1 10.72 3168 101 + 3169 42 38.344000 -10.022000 -1.951000 101 Y B 2 "TYR " " HH " 1 0 0 1 15.75 3169 101 + 3170 25 42.342000 -3.854000 -6.923000 102 R B 2 "ARG " " N " 7 0 2 1 11.06 3170 102 + 3171 3 42.533000 -2.714000 -7.815000 102 R B 2 "ARG " " CA " 6 0 2 1 14.2 3171 102 + 3172 2 42.523000 -3.258000 -9.243000 102 R B 2 "ARG " " C " 6 0 2 1 13.07 3172 102 + 3173 15 42.897000 -4.403000 -9.502000 102 R B 2 "ARG " " O " 8 0 2 1 15.89 3173 102 + 3174 3 43.864000 -1.953000 -7.572000 102 R B 2 "ARG " " CB " 6 0 2 1 11.86 3174 102 + 3175 3 45.206000 -2.684000 -7.664000 102 R B 2 "ARG " " CG " 6 0 2 1 12.63 3175 102 + 3176 3 45.592000 -3.273000 -6.327000 102 R B 2 "ARG " " CD " 6 0 2 1 15.12 3176 102 + 3177 25 46.975000 -3.706000 -6.406000 102 R B 2 "ARG " " NE " 7 0 2 1 15.4 3177 102 + 3178 2 47.614000 -4.327000 -5.430000 102 R B 2 "ARG " " CZ " 6 0 2 1 18.53 3178 102 + 3179 25 46.991000 -4.657000 -4.290000 102 R B 2 "ARG " " NH1" 7 0 2 1 19.28 3179 102 + 3180 31 48.901000 -4.633000 -5.628000 102 R B 2 "ARG " " NH2" 7 1 2 1 18.42 3180 102 + 3181 43 42.641000 -4.755000 -7.268000 102 R B 2 "ARG " " H " 1 0 2 1 11.06 3181 102 + 3182 41 41.700000 -2.022000 -7.692000 102 R B 2 "ARG " " HA " 1 0 2 1 14.2 3182 102 + 3183 41 43.807000 -1.439000 -6.612000 102 R B 2 "ARG " " HB3" 1 0 2 1 11.86 3183 102 + 3184 41 43.894000 -1.078000 -8.221000 102 R B 2 "ARG " " HB2" 1 0 2 1 11.86 3184 102 + 3185 41 45.978000 -1.986000 -7.990000 102 R B 2 "ARG " " HG3" 1 0 2 1 12.63 3185 102 + 3186 41 45.135000 -3.481000 -8.405000 102 R B 2 "ARG " " HG2" 1 0 2 1 12.63 3186 102 + 3187 41 44.955000 -4.131000 -6.111000 102 R B 2 "ARG " " HD3" 1 0 2 1 15.12 3187 102 + 3188 41 45.494000 -2.512000 -5.553000 102 R B 2 "ARG " " HD2" 1 0 2 1 15.12 3188 102 + 3189 43 47.451000 -3.506000 -7.274000 102 R B 2 "ARG " " HE " 1 0 2 1 15.4 3189 102 + 3190 43 47.498000 -5.131000 -3.557000 102 R B 2 "ARG " "HH12" 1 0 2 1 19.28 3190 102 + 3191 43 46.015000 -4.431000 -4.164000 102 R B 2 "ARG " "HH11" 1 0 2 1 19.28 3191 102 + 3192 44 49.424000 -5.108000 -4.906000 102 R B 2 "ARG " "HH22" 1 0 2 1 18.42 3192 102 + 3193 44 49.350000 -4.389000 -6.499000 102 R B 2 "ARG " "HH21" 1 0 2 1 18.42 3193 102 + 3194 25 42.057000 -2.449000 -10.194000 103 L B 2 "LEU " " N " 7 0 2 1 14.39 3194 103 + 3195 3 41.969000 -2.842000 -11.594000 103 L B 2 "LEU " " CA " 6 0 2 1 12.07 3195 103 + 3196 2 43.193000 -2.218000 -12.251000 103 L B 2 "LEU " " C " 6 0 2 1 11.41 3196 103 + 3197 15 43.254000 -1.025000 -12.571000 103 L B 2 "LEU " " O " 8 0 2 1 12.76 3197 103 + 3198 3 40.650000 -2.320000 -12.190000 103 L B 2 "LEU " " CB " 6 0 2 1 11.74 3198 103 + 3199 3 39.338000 -2.733000 -11.475000 103 L B 2 "LEU " " CG " 6 0 2 1 14.47 3199 103 + 3200 3 38.179000 -2.301000 -12.345000 103 L B 2 "LEU " " CD1" 6 0 2 1 15.31 3200 103 + 3201 3 39.262000 -4.226000 -11.233000 103 L B 2 "LEU " " CD2" 6 0 2 1 11.26 3201 103 + 3202 43 41.745000 -1.518000 -9.957000 103 L B 2 "LEU " " H " 1 0 2 1 14.39 3202 103 + 3203 41 42.013000 -3.928000 -11.680000 103 L B 2 "LEU " " HA " 1 0 2 1 12.07 3203 103 + 3204 41 40.592000 -2.609000 -13.240000 103 L B 2 "LEU " " HB3" 1 0 2 1 11.74 3204 103 + 3205 41 40.693000 -1.233000 -12.259000 103 L B 2 "LEU " " HB2" 1 0 2 1 11.74 3205 103 + 3206 41 39.277000 -2.214000 -10.518000 103 L B 2 "LEU " " HG " 1 0 2 1 14.47 3206 103 + 3207 41 37.241000 -2.579000 -11.866000 103 L B 2 "LEU " "HD11" 1 0 2 1 15.31 3207 103 + 3208 41 38.210000 -1.220000 -12.482000 103 L B 2 "LEU " "HD12" 1 0 2 1 15.31 3208 103 + 3209 41 38.250000 -2.792000 -13.316000 103 L B 2 "LEU " "HD13" 1 0 2 1 15.31 3209 103 + 3210 41 38.325000 -4.466000 -10.730000 103 L B 2 "LEU " "HD21" 1 0 2 1 11.26 3210 103 + 3211 41 39.307000 -4.752000 -12.187000 103 L B 2 "LEU " "HD22" 1 0 2 1 11.26 3211 103 + 3212 41 40.099000 -4.536000 -10.608000 103 L B 2 "LEU " "HD23" 1 0 2 1 11.26 3212 103 + 3213 25 44.188000 -3.085000 -12.387000 104 D B 2 "ASP " " N " 7 0 2 1 12.63 3213 104 + 3214 3 45.471000 -2.589000 -12.824000 104 D B 2 "ASP " " CA " 6 0 2 1 14.17 3214 104 + 3215 2 45.671000 -2.579000 -14.327000 104 D B 2 "ASP " " C " 6 0 2 1 15.27 3215 104 + 3216 15 46.493000 -1.810000 -14.800000 104 D B 2 "ASP " " O " 8 0 2 1 17.63 3216 104 + 3217 3 46.561000 -3.401000 -12.163000 104 D B 2 "ASP " " CB " 6 0 2 1 14.29 3217 104 + 3218 2 46.590000 -4.921000 -12.341000 104 D B 2 "ASP " " CG " 6 0 2 1 13.69 3218 104 + 3219 15 45.727000 -5.535000 -12.969000 104 D B 2 "ASP " " OD1" 8 0 2 1 14.21 3219 104 + 3220 18 47.524000 -5.502000 -11.822000 104 D B 2 "ASP " " OD2" 8 -1 2 1 16.01 3220 104 + 3221 43 44.036000 -4.063000 -12.186000 104 D B 2 "ASP " " H " 1 0 2 1 12.63 3221 104 + 3222 41 45.565000 -1.562000 -12.472000 104 D B 2 "ASP " " HA " 1 0 2 1 14.17 3222 104 + 3223 41 46.580000 -3.168000 -11.098000 104 D B 2 "ASP " " HB3" 1 0 2 1 14.29 3223 104 + 3224 41 47.530000 -2.992000 -12.449000 104 D B 2 "ASP " " HB2" 1 0 2 1 14.29 3224 104 + 3225 25 44.976000 -3.359000 -15.126000 105 Y B 2 "TYR " " N " 7 0 2 1 13.57 3225 105 + 3226 3 45.170000 -3.377000 -16.560000 105 Y B 2 "TYR " " CA " 6 0 2 1 15.91 3226 105 + 3227 2 43.785000 -3.405000 -17.149000 105 Y B 2 "TYR " " C " 6 0 2 1 15.99 3227 105 + 3228 15 42.941000 -4.190000 -16.704000 105 Y B 2 "TYR " " O " 8 0 2 1 16.72 3228 105 + 3229 3 45.933000 -4.623000 -17.040000 105 Y B 2 "TYR " " CB " 6 0 2 1 17.32 3229 105 + 3230 2 47.403000 -4.504000 -16.739000 105 Y B 2 "TYR " " CG " 6 0 2 1 21 3230 105 + 3231 2 48.232000 -3.738000 -17.536000 105 Y B 2 "TYR " " CD1" 6 0 2 1 21.58 3231 105 + 3232 2 47.899000 -5.171000 -15.633000 105 Y B 2 "TYR " " CD2" 6 0 2 1 22.58 3232 105 + 3233 2 49.571000 -3.637000 -17.207000 105 Y B 2 "TYR " " CE1" 6 0 2 1 25.94 3233 105 + 3234 2 49.231000 -5.076000 -15.295000 105 Y B 2 "TYR " " CE2" 6 0 2 1 25.81 3234 105 + 3235 2 50.061000 -4.309000 -16.090000 105 Y B 2 "TYR " " CZ " 6 0 2 1 29.33 3235 105 + 3236 16 51.404000 -4.234000 -15.739000 105 Y B 2 "TYR " " OH " 8 0 2 1 31.75 3236 105 + 3237 43 44.275000 -3.977000 -14.744000 105 Y B 2 "TYR " " H " 1 0 2 1 13.57 3237 105 + 3238 41 45.692000 -2.474000 -16.877000 105 Y B 2 "TYR " " HA " 1 0 2 1 15.91 3238 105 + 3239 41 45.791000 -4.744000 -18.114000 105 Y B 2 "TYR " " HB3" 1 0 2 1 17.32 3239 105 + 3240 41 45.532000 -5.507000 -16.545000 105 Y B 2 "TYR " " HB2" 1 0 2 1 17.32 3240 105 + 3241 41 47.831000 -3.230000 -18.401000 105 Y B 2 "TYR " " HD1" 1 0 2 1 21.58 3241 105 + 3242 41 47.240000 -5.773000 -15.025000 105 Y B 2 "TYR " " HD2" 1 0 2 1 22.58 3242 105 + 3243 41 50.233000 -3.039000 -17.815000 105 Y B 2 "TYR " " HE1" 1 0 2 1 25.94 3243 105 + 3244 41 49.606000 -5.595000 -14.425000 105 Y B 2 "TYR " " HE2" 1 0 2 1 25.81 3244 105 + 3245 42 51.869000 -3.677000 -16.368000 105 Y B 2 "TYR " " HH " 1 0 2 1 31.75 3245 105 + 3246 25 43.561000 -2.582000 -18.163000 106 W B 2 "TRP " " N " 7 0 2 1 15.76 3246 106 + 3247 3 42.285000 -2.382000 -18.799000 106 W B 2 "TRP " " CA " 6 0 2 1 13.64 3247 106 + 3248 2 42.423000 -2.617000 -20.283000 106 W B 2 "TRP " " C " 6 0 2 1 14.52 3248 106 + 3249 15 43.464000 -2.344000 -20.901000 106 W B 2 "TRP " " O " 8 0 2 1 15.79 3249 106 + 3250 3 41.785000 -0.947000 -18.600000 106 W B 2 "TRP " " CB " 6 0 2 1 14.35 3250 106 + 3251 2 41.375000 -0.536000 -17.195000 106 W B 2 "TRP " " CG " 6 0 2 1 14.89 3251 106 + 3252 2 42.270000 -0.422000 -16.158000 106 W B 2 "TRP " " CD1" 6 0 2 1 14.87 3252 106 + 3253 2 40.096000 -0.189000 -16.823000 106 W B 2 "TRP " " CD2" 6 0 2 1 16.49 3253 106 + 3254 25 41.567000 -0.006000 -15.138000 106 W B 2 "TRP " " NE1" 7 0 2 1 15.77 3254 106 + 3255 2 40.274000 0.150000 -15.483000 106 W B 2 "TRP " " CE2" 6 0 2 1 16.35 3255 106 + 3256 2 38.841000 -0.112000 -17.402000 106 W B 2 "TRP " " CE3" 6 0 2 1 15.73 3256 106 + 3257 2 39.199000 0.565000 -14.708000 106 W B 2 "TRP " " CZ2" 6 0 2 1 17.44 3257 106 + 3258 2 37.774000 0.306000 -16.627000 106 W B 2 "TRP " " CZ3" 6 0 2 1 18.35 3258 106 + 3259 2 37.951000 0.639000 -15.295000 106 W B 2 "TRP " " CH2" 6 0 2 1 15.08 3259 106 + 3260 43 44.319000 -2.036000 -18.547000 106 W B 2 "TRP " " H " 1 0 2 1 15.76 3260 106 + 3261 41 41.558000 -3.081000 -18.386000 106 W B 2 "TRP " " HA " 1 0 2 1 13.64 3261 106 + 3262 41 40.957000 -0.758000 -19.284000 106 W B 2 "TRP " " HB3" 1 0 2 1 14.35 3262 106 + 3263 41 42.537000 -0.251000 -18.971000 106 W B 2 "TRP " " HB2" 1 0 2 1 14.35 3263 106 + 3264 41 43.311000 -0.665000 -16.314000 106 W B 2 "TRP " " HD1" 1 0 2 1 14.87 3264 106 + 3265 43 42.015000 0.152000 -14.247000 106 W B 2 "TRP " " HE1" 1 0 2 1 15.77 3265 106 + 3266 41 38.708000 -0.376000 -18.441000 106 W B 2 "TRP " " HE3" 1 0 2 1 15.73 3266 106 + 3267 41 39.349000 0.822000 -13.670000 106 W B 2 "TRP " " HZ2" 1 0 2 1 17.44 3267 106 + 3268 41 36.787000 0.376000 -17.060000 106 W B 2 "TRP " " HZ3" 1 0 2 1 18.35 3268 106 + 3269 41 37.099000 0.960000 -14.714000 106 W B 2 "TRP " " HH2" 1 0 2 1 15.08 3269 106 + 3270 25 41.368000 -3.132000 -20.882000 107 G B 2 "GLY " " N " 7 0 0 1 14.74 3270 107 + 3271 3 41.345000 -3.259000 -22.322000 107 G B 2 "GLY " " CA " 6 0 0 1 17.39 3271 107 + 3272 2 41.007000 -1.899000 -22.940000 107 G B 2 "GLY " " C " 6 0 0 1 19.56 3272 107 + 3273 15 40.738000 -0.927000 -22.216000 107 G B 2 "GLY " " O " 8 0 0 1 15.81 3273 107 + 3274 43 40.576000 -3.438000 -20.335000 107 G B 2 "GLY " " H " 1 0 0 1 14.74 3274 107 + 3275 41 40.587000 -3.987000 -22.610000 107 G B 2 "GLY " " HA3" 1 0 0 1 17.39 3275 107 + 3276 41 42.324000 -3.584000 -22.673000 107 G B 2 "GLY " " HA2" 1 0 0 1 17.39 3276 107 + 3277 25 40.965000 -1.810000 -24.278000 108 Q B 2 "GLN " " N " 7 0 0 1 20.72 3277 108 + 3278 3 40.604000 -0.570000 -24.965000 108 Q B 2 "GLN " " CA " 6 0 0 1 23.22 3278 108 + 3279 2 39.116000 -0.269000 -25.001000 108 Q B 2 "GLN " " C " 6 0 0 1 19.4 3279 108 + 3280 15 38.715000 0.883000 -25.134000 108 Q B 2 "GLN " " O " 8 0 0 1 21.41 3280 108 + 3281 3 41.147000 -0.606000 -26.386000 108 Q B 2 "GLN " " CB " 6 0 0 1 30.06 3281 108 + 3282 3 42.581000 -0.117000 -26.343000 108 Q B 2 "GLN " " CG " 6 0 0 1 42.64 3282 108 + 3283 2 43.180000 0.265000 -27.696000 108 Q B 2 "GLN " " CD " 6 0 0 1 51.02 3283 108 + 3284 15 42.492000 0.548000 -28.688000 108 Q B 2 "GLN " " OE1" 8 0 0 1 54.44 3284 108 + 3285 25 44.503000 0.302000 -27.758000 108 Q B 2 "GLN " " NE2" 7 0 0 1 53.76 3285 108 + 3286 43 41.187000 -2.616000 -24.845000 108 Q B 2 "GLN " " H " 1 0 0 1 20.72 3286 108 + 3287 41 41.095000 0.252000 -24.444000 108 Q B 2 "GLN " " HA " 1 0 0 1 23.22 3287 108 + 3288 41 40.556000 0.058000 -27.017000 108 Q B 2 "GLN " " HB3" 1 0 0 1 30.06 3288 108 + 3289 41 41.124000 -1.631000 -26.757000 108 Q B 2 "GLN " " HB2" 1 0 0 1 30.06 3289 108 + 3290 41 43.207000 -0.876000 -25.873000 108 Q B 2 "GLN " " HG3" 1 0 0 1 42.64 3290 108 + 3291 41 42.652000 0.733000 -25.665000 108 Q B 2 "GLN " " HG2" 1 0 0 1 42.64 3291 108 + 3292 43 44.961000 0.548000 -28.624000 108 Q B 2 "GLN " "HE22" 1 0 0 1 53.76 3292 108 + 3293 43 45.053000 0.085000 -26.939000 108 Q B 2 "GLN " "HE21" 1 0 0 1 53.76 3293 108 + 3294 25 38.299000 -1.293000 -24.815000 109 G B 2 "GLY " " N " 7 0 0 1 16.8 3294 109 + 3295 3 36.858000 -1.184000 -24.846000 109 G B 2 "GLY " " CA " 6 0 0 1 17.52 3295 109 + 3296 2 36.317000 -1.502000 -26.227000 109 G B 2 "GLY " " C " 6 0 0 1 20.43 3296 109 + 3297 15 37.093000 -1.523000 -27.190000 109 G B 2 "GLY " " O " 8 0 0 1 21.87 3297 109 + 3298 43 38.675000 -2.214000 -24.640000 109 G B 2 "GLY " " H " 1 0 0 1 16.8 3298 109 + 3299 41 36.564000 -0.172000 -24.565000 109 G B 2 "GLY " " HA3" 1 0 0 1 17.52 3299 109 + 3300 41 36.426000 -1.873000 -24.120000 109 G B 2 "GLY " " HA2" 1 0 0 1 17.52 3300 109 + 3301 25 35.032000 -1.851000 -26.310000 110 T B 2 "THR " " N " 7 0 2 1 22.05 3301 110 + 3302 3 34.316000 -2.042000 -27.559000 110 T B 2 "THR " " CA " 6 0 2 1 22.66 3302 110 + 3303 2 33.118000 -1.119000 -27.418000 110 T B 2 "THR " " C " 6 0 2 1 21.51 3303 110 + 3304 15 32.537000 -1.071000 -26.328000 110 T B 2 "THR " " O " 8 0 2 1 22.37 3304 110 + 3305 3 33.619000 -3.407000 -27.817000 110 T B 2 "THR " " CB " 6 0 2 1 25.15 3305 110 + 3306 16 34.001000 -4.417000 -26.892000 110 T B 2 "THR " " OG1" 8 0 2 1 29.2 3306 110 + 3307 3 33.898000 -3.762000 -29.248000 110 T B 2 "THR " " CG2" 6 0 2 1 24.75 3307 110 + 3308 43 34.494000 -2.000000 -25.468000 110 T B 2 "THR " " H " 1 0 2 1 22.05 3308 110 + 3309 41 34.933000 -1.753000 -28.410000 110 T B 2 "THR " " HA " 1 0 2 1 22.66 3309 110 + 3310 41 32.544000 -3.255000 -27.717000 110 T B 2 "THR " " HB " 1 0 2 1 25.15 3310 110 + 3311 42 33.772000 -4.139000 -26.002000 110 T B 2 "THR " " HG1" 1 0 2 1 29.2 3311 110 + 3312 41 33.429000 -4.717000 -29.484000 110 T B 2 "THR " "HG21" 1 0 2 1 24.75 3312 110 + 3313 41 33.493000 -2.988000 -29.900000 110 T B 2 "THR " "HG22" 1 0 2 1 24.75 3313 110 + 3314 41 34.975000 -3.839000 -29.401000 110 T B 2 "THR " "HG23" 1 0 2 1 24.75 3314 110 + 3315 25 32.705000 -0.431000 -28.465000 111 T B 2 "THR " " N " 7 0 2 1 23.23 3315 111 + 3316 3 31.507000 0.386000 -28.470000 111 T B 2 "THR " " CA " 6 0 2 1 24.4 3316 111 + 3317 2 30.289000 -0.461000 -28.839000 111 T B 2 "THR " " C " 6 0 2 1 25.25 3317 111 + 3318 15 30.350000 -1.304000 -29.746000 111 T B 2 "THR " " O " 8 0 2 1 23.57 3318 111 + 3319 3 31.697000 1.491000 -29.474000 111 T B 2 "THR " " CB " 6 0 2 1 26.05 3319 111 + 3320 16 32.899000 2.112000 -29.078000 111 T B 2 "THR " " OG1" 8 0 2 1 29.18 3320 111 + 3321 3 30.598000 2.526000 -29.508000 111 T B 2 "THR " " CG2" 6 0 2 1 30.22 3321 111 + 3322 43 33.233000 -0.456000 -29.326000 111 T B 2 "THR " " H " 1 0 2 1 23.23 3322 111 + 3323 41 31.360000 0.818000 -27.480000 111 T B 2 "THR " " HA " 1 0 2 1 24.4 3323 111 + 3324 41 31.821000 1.061000 -30.468000 111 T B 2 "THR " " HB " 1 0 2 1 26.05 3324 111 + 3325 42 33.096000 2.838000 -29.674000 111 T B 2 "THR " " HG1" 1 0 2 1 29.18 3325 111 + 3326 41 30.829000 3.277000 -30.263000 111 T B 2 "THR " "HG21" 1 0 2 1 30.22 3326 111 + 3327 41 29.652000 2.044000 -29.754000 111 T B 2 "THR " "HG22" 1 0 2 1 30.22 3327 111 + 3328 41 30.519000 3.005000 -28.532000 111 T B 2 "THR " "HG23" 1 0 2 1 30.22 3328 111 + 3329 25 29.187000 -0.348000 -28.107000 112 L B 2 "LEU " " N " 7 0 2 1 26.79 3329 112 + 3330 3 27.962000 -1.032000 -28.483000 112 L B 2 "LEU " " CA " 6 0 2 1 27.4 3330 112 + 3331 2 26.846000 -0.006000 -28.608000 112 L B 2 "LEU " " C " 6 0 2 1 27.76 3331 112 + 3332 15 26.730000 0.872000 -27.739000 112 L B 2 "LEU " " O " 8 0 2 1 27.06 3332 112 + 3333 3 27.558000 -2.067000 -27.432000 112 L B 2 "LEU " " CB " 6 0 2 1 29.76 3333 112 + 3334 3 26.304000 -2.839000 -27.818000 112 L B 2 "LEU " " CG " 6 0 2 1 32.19 3334 112 + 3335 3 26.656000 -3.936000 -28.798000 112 L B 2 "LEU " " CD1" 6 0 2 1 32.24 3335 112 + 3336 3 25.665000 -3.397000 -26.587000 112 L B 2 "LEU " " CD2" 6 0 2 1 32.1 3336 112 + 3337 43 29.191000 0.221000 -27.273000 112 L B 2 "LEU " " H " 1 0 2 1 26.79 3337 112 + 3338 41 28.105000 -1.529000 -29.443000 112 L B 2 "LEU " " HA " 1 0 2 1 27.4 3338 112 + 3339 41 27.397000 -1.569000 -26.476000 112 L B 2 "LEU " " HB3" 1 0 2 1 29.76 3339 112 + 3340 41 28.380000 -2.766000 -27.277000 112 L B 2 "LEU " " HB2" 1 0 2 1 29.76 3340 112 + 3341 41 25.604000 -2.154000 -28.296000 112 L B 2 "LEU " " HG " 1 0 2 1 32.19 3341 112 + 3342 41 25.754000 -4.484000 -29.070000 112 L B 2 "LEU " "HD11" 1 0 2 1 32.24 3342 112 + 3343 41 27.097000 -3.497000 -29.693000 112 L B 2 "LEU " "HD12" 1 0 2 1 32.24 3343 112 + 3344 41 27.371000 -4.619000 -28.339000 112 L B 2 "LEU " "HD13" 1 0 2 1 32.24 3344 112 + 3345 41 24.767000 -3.950000 -26.862000 112 L B 2 "LEU " "HD21" 1 0 2 1 32.1 3345 112 + 3346 41 26.364000 -4.066000 -26.086000 112 L B 2 "LEU " "HD22" 1 0 2 1 32.1 3346 112 + 3347 41 25.397000 -2.582000 -25.915000 112 L B 2 "LEU " "HD23" 1 0 2 1 32.1 3347 112 + 3348 25 26.097000 -0.017000 -29.705000 113 T B 2 "THR " " N " 7 0 2 1 28.22 3348 113 + 3349 3 24.921000 0.826000 -29.824000 113 T B 2 "THR " " CA " 6 0 2 1 30.65 3349 113 + 3350 2 23.725000 -0.127000 -29.830000 113 T B 2 "THR " " C " 6 0 2 1 32.77 3350 113 + 3351 15 23.756000 -1.195000 -30.464000 113 T B 2 "THR " " O " 8 0 2 1 29.59 3351 113 + 3352 3 24.984000 1.682000 -31.129000 113 T B 2 "THR " " CB " 6 0 2 1 28.51 3352 113 + 3353 16 26.115000 2.543000 -30.987000 113 T B 2 "THR " " OG1" 8 0 2 1 29.52 3353 113 + 3354 3 23.766000 2.580000 -31.351000 113 T B 2 "THR " " CG2" 6 0 2 1 28.23 3354 113 + 3355 43 26.342000 -0.620000 -30.477000 113 T B 2 "THR " " H " 1 0 2 1 28.22 3355 113 + 3356 41 24.857000 1.486000 -28.959000 113 T B 2 "THR " " HA " 1 0 2 1 30.65 3356 113 + 3357 41 25.123000 1.030000 -31.991000 113 T B 2 "THR " " HB " 1 0 2 1 28.51 3357 113 + 3358 42 26.909000 2.014000 -30.883000 113 T B 2 "THR " " HG1" 1 0 2 1 29.52 3358 113 + 3359 41 23.891000 3.139000 -32.278000 113 T B 2 "THR " "HG21" 1 0 2 1 28.23 3359 113 + 3360 41 22.868000 1.966000 -31.416000 113 T B 2 "THR " "HG22" 1 0 2 1 28.23 3360 113 + 3361 41 23.670000 3.276000 -30.518000 113 T B 2 "THR " "HG23" 1 0 2 1 28.23 3361 113 + 3362 25 22.724000 0.195000 -29.001000 114 V B 2 "VAL " " N " 7 0 2 1 36.73 3362 114 + 3363 3 21.485000 -0.560000 -28.980000 114 V B 2 "VAL " " CA " 6 0 2 1 40.72 3363 114 + 3364 2 20.483000 0.254000 -29.806000 114 V B 2 "VAL " " C " 6 0 2 1 45.97 3364 114 + 3365 15 20.208000 1.423000 -29.503000 114 V B 2 "VAL " " O " 8 0 2 1 47.22 3365 114 + 3366 3 20.972000 -0.739000 -27.530000 114 V B 2 "VAL " " CB " 6 0 2 1 38.37 3366 114 + 3367 3 19.756000 -1.665000 -27.545000 114 V B 2 "VAL " " CG1" 6 0 2 1 39.37 3367 114 + 3368 3 22.014000 -1.369000 -26.652000 114 V B 2 "VAL " " CG2" 6 0 2 1 35.36 3368 114 + 3369 43 22.822000 0.979000 -28.372000 114 V B 2 "VAL " " H " 1 0 2 1 36.73 3369 114 + 3370 41 21.638000 -1.536000 -29.441000 114 V B 2 "VAL " " HA " 1 0 2 1 40.72 3370 114 + 3371 41 20.688000 0.231000 -27.121000 114 V B 2 "VAL " " HB " 1 0 2 1 38.37 3371 114 + 3372 41 19.387000 -1.798000 -26.528000 114 V B 2 "VAL " "HG11" 1 0 2 1 39.37 3372 114 + 3373 41 18.972000 -1.226000 -28.161000 114 V B 2 "VAL " "HG12" 1 0 2 1 39.37 3373 114 + 3374 41 20.041000 -2.633000 -27.957000 114 V B 2 "VAL " "HG13" 1 0 2 1 39.37 3374 114 + 3375 41 21.620000 -1.480000 -25.642000 114 V B 2 "VAL " "HG21" 1 0 2 1 35.36 3375 114 + 3376 41 22.279000 -2.350000 -27.048000 114 V B 2 "VAL " "HG22" 1 0 2 1 35.36 3376 114 + 3377 41 22.901000 -0.736000 -26.628000 114 V B 2 "VAL " "HG23" 1 0 2 1 35.36 3377 114 + 3378 25 19.980000 -0.354000 -30.874000 115 S B 2 "SER " " N " 7 0 0 1 52.75 3378 115 + 3379 3 19.025000 0.230000 -31.808000 115 S B 2 "SER " " CA " 6 0 0 1 59.31 3379 115 + 3380 2 17.537000 0.038000 -31.446000 115 S B 2 "SER " " C " 6 0 0 1 61.91 3380 115 + 3381 15 17.191000 -0.073000 -30.256000 115 S B 2 "SER " " O " 8 0 0 1 63.92 3381 115 + 3382 3 19.381000 -0.386000 -33.169000 115 S B 2 "SER " " CB " 6 0 0 1 59.64 3382 115 + 3383 16 19.545000 -1.807000 -33.212000 115 S B 2 "SER " " OG " 8 0 0 1 59.36 3383 115 + 3384 43 20.256000 -1.300000 -31.093000 115 S B 2 "SER " " H " 1 0 0 1 52.75 3384 115 + 3385 41 19.221000 1.301000 -31.863000 115 S B 2 "SER " " HA " 1 0 0 1 59.31 3385 115 + 3386 41 20.283000 0.091000 -33.554000 115 S B 2 "SER " " HB3" 1 0 0 1 59.64 3386 115 + 3387 41 18.633000 -0.089000 -33.904000 115 S B 2 "SER " " HB2" 1 0 0 1 59.64 3387 115 + 3388 42 18.714000 -2.218000 -33.462000 115 S B 2 "SER " " HG " 1 0 0 1 59.36 3388 115 + 3389 25 16.655000 0.080000 -32.460000 116 S B 2 "SER " " N " 7 0 0 1 62.96 3389 116 + 3390 3 15.260000 -0.278000 -32.304000 116 S B 2 "SER " " CA " 6 0 0 1 65.28 3390 116 + 3391 2 15.167000 -1.792000 -32.522000 116 S B 2 "SER " " C " 6 0 0 1 66.96 3391 116 + 3392 15 14.326000 -2.422000 -31.880000 116 S B 2 "SER " " O " 8 0 0 1 70.24 3392 116 + 3393 3 14.387000 0.444000 -33.333000 116 S B 2 "SER " " CB " 6 0 0 1 65.65 3393 116 + 3394 16 14.328000 1.850000 -33.106000 116 S B 2 "SER " " OG " 8 0 0 1 65.7 3394 116 + 3395 18 15.971000 -2.353000 -33.275000 116 S B 2 "SER " " OXT" 8 -1 0 1 66.46 3395 116 + 3396 43 16.956000 0.371000 -33.379000 116 S B 2 "SER " " H " 1 0 0 1 62.96 3396 116 + 3397 41 14.926000 -0.029000 -31.297000 116 S B 2 "SER " " HA " 1 0 0 1 65.28 3397 116 + 3398 41 13.379000 0.030000 -33.307000 116 S B 2 "SER " " HB3" 1 0 0 1 65.65 3398 116 + 3399 41 14.775000 0.255000 -34.334000 116 S B 2 "SER " " HB2" 1 0 0 1 65.65 3399 116 + 3400 42 15.212000 2.220000 -33.157000 116 S B 2 "SER " " HG " 1 0 0 1 65.7 3400 116 + ::: + } + m_bond[3443] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 9 1 + 3 1 10 1 + 4 1 11 1 + 5 2 3 1 + 6 2 5 1 + 7 2 12 1 + 8 3 4 2 + 9 3 15 1 + 10 5 6 1 + 11 5 13 1 + 12 5 14 1 + 13 6 7 2 + 14 6 8 1 + 15 15 16 1 + 16 15 23 1 + 17 16 17 1 + 18 16 19 1 + 19 16 24 1 + 20 17 18 2 + 21 17 34 1 + 22 19 20 1 + 23 19 21 1 + 24 19 25 1 + 25 20 22 1 + 26 20 26 1 + 27 20 27 1 + 28 21 28 1 + 29 21 29 1 + 30 21 30 1 + 31 22 31 1 + 32 22 32 1 + 33 22 33 1 + 34 34 35 1 + 35 34 41 1 + 36 35 36 1 + 37 35 38 1 + 38 35 42 1 + 39 36 37 2 + 40 36 50 1 + 41 38 39 1 + 42 38 40 1 + 43 38 43 1 + 44 39 44 1 + 45 39 45 1 + 46 39 46 1 + 47 40 47 1 + 48 40 48 1 + 49 40 49 1 + 50 50 51 1 + 51 50 58 1 + 52 51 52 1 + 53 51 54 1 + 54 51 59 1 + 55 52 53 2 + 56 52 69 1 + 57 54 55 1 + 58 54 60 1 + 59 54 61 1 + 60 55 56 1 + 61 55 57 1 + 62 55 62 1 + 63 56 63 1 + 64 56 64 1 + 65 56 65 1 + 66 57 66 1 + 67 57 67 1 + 68 57 68 1 + 69 69 70 1 + 70 69 76 1 + 71 70 71 1 + 72 70 73 1 + 73 70 77 1 + 74 71 72 2 + 75 71 83 1 + 76 73 74 1 + 77 73 75 1 + 78 73 78 1 + 79 74 79 1 + 80 75 80 1 + 81 75 81 1 + 82 75 82 1 + 83 83 84 1 + 84 83 92 1 + 85 84 85 1 + 86 84 87 1 + 87 84 93 1 + 88 85 86 2 + 89 85 100 1 + 90 87 88 1 + 91 87 94 1 + 92 87 95 1 + 93 88 89 1 + 94 88 96 1 + 95 88 97 1 + 96 89 90 2 + 97 89 91 1 + 98 91 98 1 + 99 91 99 1 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3395 3350 3351 2 + 3396 3350 3362 1 + 3397 3352 3353 1 + 3398 3352 3354 1 + 3399 3352 3357 1 + 3400 3353 3358 1 + 3401 3354 3359 1 + 3402 3354 3360 1 + 3403 3354 3361 1 + 3404 3362 3363 1 + 3405 3362 3369 1 + 3406 3363 3364 1 + 3407 3363 3366 1 + 3408 3363 3370 1 + 3409 3364 3365 2 + 3410 3364 3378 1 + 3411 3366 3367 1 + 3412 3366 3368 1 + 3413 3366 3371 1 + 3414 3367 3372 1 + 3415 3367 3373 1 + 3416 3367 3374 1 + 3417 3368 3375 1 + 3418 3368 3376 1 + 3419 3368 3377 1 + 3420 3378 3379 1 + 3421 3378 3384 1 + 3422 3379 3380 1 + 3423 3379 3382 1 + 3424 3379 3385 1 + 3425 3380 3381 2 + 3426 3380 3389 1 + 3427 3382 3383 1 + 3428 3382 3386 1 + 3429 3382 3387 1 + 3430 3383 3388 1 + 3431 3389 3390 1 + 3432 3389 3396 1 + 3433 3390 3391 1 + 3434 3390 3393 1 + 3435 3390 3397 1 + 3436 3391 3392 2 + 3437 3391 3395 1 + 3438 3393 3394 1 + 3439 3393 3398 1 + 3440 3393 3399 1 + 3441 3394 3400 1 + 3442 317 1312 1 + 3443 1933 3059 1 + ::: + } + m_PDB_SEQRES[2] { + s_pdb_chain_id + s_pdb_SEQRES + ::: + 1 B "GLN VAL GLN LEU GLN GLU SER GLY PRO GLY LEU VAL ALA PRO SER GLN SER LEU SER ILE THR CYS THR VAL SER GLY PHE SER LEU THR GLY TYR GLY VAL ASN TRP VAL ARG GLN PRO PRO GLY LYS GLY LEU GLU TRP LEU GLY MET ILE TRP GLY ASP GLY ASN THR ASP TYR ASN SER ALA LEU LYS SER ARG LEU SER ILE SER LYS ASP ASN SER LYS SER GLN VAL PHE LEU LYS MET ASN SER LEU HIS THR ASP ASP THR ALA ARG TYR TYR CYS ALA ARG GLU ARG ASP TYR ARG LEU ASP TYR TRP GLY GLN GLY THR THR LEU THR VAL SER SER " + 2 A "ASP ILE VAL LEU THR GLN SER PRO ALA SER LEU SER ALA SER VAL GLY GLU THR VAL THR ILE THR CYS ARG ALA SER GLY ASN ILE HIS ASN TYR LEU ALA TRP TYR GLN GLN LYS GLN GLY LYS SER PRO GLN LEU LEU VAL TYR TYR THR THR THR LEU ALA ASP GLY VAL PRO SER ARG PHE SER GLY SER GLY SER GLY THR GLN TYR SER LEU LYS ILE ASN SER LEU GLN PRO GLU ASP PHE GLY SER TYR TYR CYS GLN HIS PHE TRP SER THR PRO ARG THR PHE GLY GLY GLY THR LYS LEU GLU ILE LYS " + ::: + } +} + diff --git a/test/PDB/BondsRestoring/1vfb_ab_b.pdb b/test/PDB/BondsRestoring/1vfb_ab_b.pdb new file mode 100644 index 0000000..1980bf9 --- /dev/null +++ b/test/PDB/BondsRestoring/1vfb_ab_b.pdb @@ -0,0 +1,3421 @@ +SEQRES 1 B 116 GLN VAL GLN LEU GLN GLU SER GLY PRO GLY LEU VAL ALA +SEQRES 2 B 116 PRO SER GLN SER LEU SER ILE THR CYS THR VAL SER GLY +SEQRES 3 B 116 PHE SER LEU THR GLY TYR GLY VAL ASN TRP VAL ARG GLN +SEQRES 4 B 116 PRO PRO GLY LYS GLY LEU GLU TRP LEU GLY MET ILE TRP +SEQRES 5 B 116 GLY ASP GLY ASN THR ASP TYR ASN SER ALA LEU LYS SER +SEQRES 6 B 116 ARG LEU SER ILE SER LYS ASP ASN SER LYS SER GLN VAL +SEQRES 7 B 116 PHE LEU LYS MET ASN SER LEU HIS THR ASP ASP THR ALA +SEQRES 8 B 116 ARG TYR TYR CYS ALA ARG GLU ARG ASP TYR ARG LEU ASP +SEQRES 9 B 116 TYR TRP GLY GLN GLY THR THR LEU THR VAL SER SER +SEQRES 1 A 107 ASP ILE VAL LEU THR GLN SER PRO ALA SER LEU SER ALA +SEQRES 2 A 107 SER VAL GLY GLU THR VAL THR ILE THR CYS ARG ALA SER +SEQRES 3 A 107 GLY ASN ILE HIS ASN TYR LEU ALA TRP TYR GLN GLN LYS +SEQRES 4 A 107 GLN GLY LYS SER PRO GLN LEU LEU VAL TYR TYR THR THR +SEQRES 5 A 107 THR LEU ALA ASP GLY VAL PRO SER ARG PHE SER GLY SER +SEQRES 6 A 107 GLY SER GLY THR GLN TYR SER LEU LYS ILE ASN SER LEU +SEQRES 7 A 107 GLN PRO GLU ASP PHE GLY SER TYR TYR CYS GLN HIS PHE +SEQRES 8 A 107 TRP SER THR PRO ARG THR PHE GLY GLY GLY THR LYS LEU +SEQRES 9 A 107 GLU ILE LYS +ATOM 1 N ASP A 1 23.963 -0.947 -1.031 1.00 37.52 N +ATOM 2 CA ASP A 1 25.119 -0.797 -1.881 1.00 32.56 C +ATOM 3 C ASP A 1 25.715 0.493 -1.356 1.00 29.72 C +ATOM 4 O ASP A 1 24.964 1.396 -0.971 1.00 28.87 O +ATOM 5 CB ASP A 1 24.721 -0.606 -3.341 1.00 34.71 C +ATOM 6 CG ASP A 1 24.061 -1.777 -4.067 1.00 35.11 C +ATOM 7 OD1 ASP A 1 23.841 -2.849 -3.496 1.00 35.99 O +ATOM 8 OD2 ASP A 1 23.798 -1.612 -5.255 1.00 38.08 O +ATOM 9 H1 ASP A 1 23.466 -1.789 -1.283 1.00 37.52 H +ATOM 10 H2 ASP A 1 24.259 -1.007 -0.067 1.00 37.52 H +ATOM 11 H3 ASP A 1 23.354 -0.150 -1.147 1.00 37.52 H +ATOM 12 HA ASP A 1 25.810 -1.631 -1.763 1.00 32.56 H +ATOM 13 HB3 ASP A 1 25.592 -0.280 -3.909 1.00 34.71 H +ATOM 14 HB2 ASP A 1 24.081 0.272 -3.424 1.00 34.71 H +ATOM 15 N ILE A 2 27.025 0.577 -1.277 1.00 26.56 N +ATOM 16 CA ILE A 2 27.669 1.808 -0.873 1.00 25.29 C +ATOM 17 C ILE A 2 27.740 2.665 -2.147 1.00 26.50 C +ATOM 18 O ILE A 2 28.123 2.164 -3.216 1.00 26.25 O +ATOM 19 CB ILE A 2 29.055 1.427 -0.269 1.00 23.37 C +ATOM 20 CG1 ILE A 2 28.773 0.662 1.033 1.00 21.20 C +ATOM 21 CG2 ILE A 2 29.938 2.651 -0.002 1.00 21.27 C +ATOM 22 CD1 ILE A 2 29.941 -0.070 1.710 1.00 19.49 C +ATOM 23 H ILE A 2 27.597 -0.225 -1.500 1.00 26.56 H +ATOM 24 HA ILE A 2 27.063 2.313 -0.120 1.00 25.29 H +ATOM 25 HB ILE A 2 29.572 0.764 -0.963 1.00 23.37 H +ATOM 26 HG13 ILE A 2 27.960 -0.044 0.863 1.00 21.20 H +ATOM 27 HG12 ILE A 2 28.311 1.339 1.752 1.00 21.20 H +ATOM 28 HG21 ILE A 2 30.891 2.328 0.418 1.00 21.27 H +ATOM 29 HG22 ILE A 2 30.115 3.183 -0.937 1.00 21.27 H +ATOM 30 HG23 ILE A 2 29.437 3.314 0.703 1.00 21.27 H +ATOM 31 HD11 ILE A 2 29.586 -0.562 2.616 1.00 19.49 H +ATOM 32 HD12 ILE A 2 30.347 -0.816 1.027 1.00 19.49 H +ATOM 33 HD13 ILE A 2 30.720 0.648 1.968 1.00 19.49 H +ATOM 34 N VAL A 3 27.341 3.933 -2.058 1.00 20.87 N +ATOM 35 CA VAL A 3 27.378 4.863 -3.168 1.00 18.69 C +ATOM 36 C VAL A 3 28.520 5.860 -2.883 1.00 16.41 C +ATOM 37 O VAL A 3 28.799 6.162 -1.711 1.00 14.99 O +ATOM 38 CB VAL A 3 25.960 5.497 -3.219 1.00 18.56 C +ATOM 39 CG1 VAL A 3 25.958 6.840 -3.959 1.00 21.26 C +ATOM 40 CG2 VAL A 3 25.033 4.512 -3.911 1.00 17.43 C +ATOM 41 H VAL A 3 26.989 4.291 -1.182 1.00 20.87 H +ATOM 42 HA VAL A 3 27.578 4.326 -4.095 1.00 18.69 H +ATOM 43 HB VAL A 3 25.608 5.656 -2.200 1.00 18.56 H +ATOM 44 HG11 VAL A 3 24.947 7.247 -3.971 1.00 21.26 H +ATOM 45 HG12 VAL A 3 26.624 7.537 -3.450 1.00 21.26 H +ATOM 46 HG13 VAL A 3 26.301 6.692 -4.983 1.00 21.26 H +ATOM 47 HG21 VAL A 3 24.028 4.932 -3.961 1.00 17.43 H +ATOM 48 HG22 VAL A 3 25.396 4.318 -4.920 1.00 17.43 H +ATOM 49 HG23 VAL A 3 25.009 3.579 -3.349 1.00 17.43 H +ATOM 50 N LEU A 4 29.210 6.380 -3.898 1.00 14.55 N +ATOM 51 CA LEU A 4 30.272 7.355 -3.716 1.00 14.24 C +ATOM 52 C LEU A 4 29.846 8.662 -4.347 1.00 12.62 C +ATOM 53 O LEU A 4 29.410 8.703 -5.500 1.00 15.43 O +ATOM 54 CB LEU A 4 31.579 6.852 -4.367 1.00 15.24 C +ATOM 55 CG LEU A 4 32.169 5.537 -3.756 1.00 18.25 C +ATOM 56 CD1 LEU A 4 33.058 4.825 -4.763 1.00 19.25 C +ATOM 57 CD2 LEU A 4 32.972 5.867 -2.513 1.00 19.25 C +ATOM 58 H LEU A 4 29.003 6.099 -4.846 1.00 14.55 H +ATOM 59 HA LEU A 4 30.439 7.509 -2.650 1.00 14.24 H +ATOM 60 HB3 LEU A 4 32.331 7.640 -4.321 1.00 15.24 H +ATOM 61 HB2 LEU A 4 31.418 6.712 -5.436 1.00 15.24 H +ATOM 62 HG LEU A 4 31.347 4.876 -3.481 1.00 18.25 H +ATOM 63 HD11 LEU A 4 33.457 3.914 -4.316 1.00 19.25 H +ATOM 64 HD12 LEU A 4 32.474 4.570 -5.647 1.00 19.25 H +ATOM 65 HD13 LEU A 4 33.881 5.480 -5.048 1.00 19.25 H +ATOM 66 HD21 LEU A 4 33.381 4.950 -2.090 1.00 19.25 H +ATOM 67 HD22 LEU A 4 33.787 6.541 -2.775 1.00 19.25 H +ATOM 68 HD23 LEU A 4 32.325 6.348 -1.779 1.00 19.25 H +ATOM 69 N THR A 5 29.953 9.725 -3.552 1.00 12.99 N +ATOM 70 CA THR A 5 29.605 11.071 -3.975 1.00 15.30 C +ATOM 71 C THR A 5 30.933 11.764 -4.252 1.00 14.54 C +ATOM 72 O THR A 5 31.714 11.989 -3.322 1.00 14.90 O +ATOM 73 CB THR A 5 28.828 11.779 -2.835 1.00 16.30 C +ATOM 74 OG1 THR A 5 27.680 10.993 -2.516 1.00 16.67 O +ATOM 75 CG2 THR A 5 28.408 13.164 -3.244 1.00 16.13 C +ATOM 76 H THR A 5 30.290 9.616 -2.606 1.00 12.99 H +ATOM 77 HA THR A 5 29.000 11.038 -4.881 1.00 15.30 H +ATOM 78 HB THR A 5 29.469 11.846 -1.956 1.00 16.30 H +ATOM 79 HG1 THR A 5 27.959 10.120 -2.230 1.00 16.67 H +ATOM 80 HG21 THR A 5 27.865 13.636 -2.425 1.00 16.13 H +ATOM 81 HG22 THR A 5 29.291 13.756 -3.483 1.00 16.13 H +ATOM 82 HG23 THR A 5 27.763 13.105 -4.120 1.00 16.13 H +ATOM 83 N GLN A 6 31.225 12.091 -5.497 1.00 16.22 N +ATOM 84 CA GLN A 6 32.498 12.711 -5.868 1.00 16.33 C +ATOM 85 C GLN A 6 32.288 14.199 -6.157 1.00 14.81 C +ATOM 86 O GLN A 6 31.236 14.557 -6.693 1.00 14.49 O +ATOM 87 CB GLN A 6 33.044 11.990 -7.098 1.00 16.49 C +ATOM 88 CG GLN A 6 34.397 12.505 -7.590 1.00 14.45 C +ATOM 89 CD GLN A 6 35.066 11.533 -8.550 1.00 17.01 C +ATOM 90 OE1 GLN A 6 34.644 10.389 -8.771 1.00 16.39 O +ATOM 91 NE2 GLN A 6 36.113 11.962 -9.231 1.00 15.83 N +ATOM 92 H GLN A 6 30.558 11.915 -6.235 1.00 16.22 H +ATOM 93 HA GLN A 6 33.204 12.601 -5.045 1.00 16.33 H +ATOM 94 HB3 GLN A 6 32.317 12.056 -7.907 1.00 16.49 H +ATOM 95 HB2 GLN A 6 33.119 10.923 -6.887 1.00 16.49 H +ATOM 96 HG3 GLN A 6 35.051 12.679 -6.736 1.00 14.45 H +ATOM 97 HG2 GLN A 6 34.261 13.467 -8.084 1.00 14.45 H +ATOM 98 HE22 GLN A 6 36.583 11.344 -9.878 1.00 15.83 H +ATOM 99 HE21 GLN A 6 36.444 12.908 -9.105 1.00 15.83 H +ATOM 100 N SER A 7 33.183 15.091 -5.742 1.00 12.75 N +ATOM 101 CA SER A 7 33.011 16.468 -6.111 1.00 14.66 C +ATOM 102 C SER A 7 34.401 17.073 -6.190 1.00 14.22 C +ATOM 103 O SER A 7 35.353 16.548 -5.584 1.00 14.37 O +ATOM 104 CB SER A 7 32.113 17.247 -5.084 1.00 15.65 C +ATOM 105 OG SER A 7 32.589 17.220 -3.760 1.00 20.92 O +ATOM 106 H SER A 7 33.967 14.795 -5.178 1.00 12.75 H +ATOM 107 HA SER A 7 32.547 16.516 -7.096 1.00 14.66 H +ATOM 108 HB3 SER A 7 31.100 16.845 -5.112 1.00 15.65 H +ATOM 109 HB2 SER A 7 32.008 18.282 -5.409 1.00 15.65 H +ATOM 110 HG SER A 7 33.463 17.616 -3.725 1.00 20.92 H +ATOM 111 N PRO A 8 34.608 18.160 -6.953 1.00 16.38 N +ATOM 112 CA PRO A 8 33.586 18.802 -7.772 1.00 16.34 C +ATOM 113 C PRO A 8 33.333 18.052 -9.077 1.00 18.22 C +ATOM 114 O PRO A 8 34.063 17.103 -9.384 1.00 18.27 O +ATOM 115 CB PRO A 8 34.132 20.209 -7.934 1.00 14.63 C +ATOM 116 CG PRO A 8 35.617 19.947 -8.056 1.00 15.28 C +ATOM 117 CD PRO A 8 35.895 18.853 -7.046 1.00 15.29 C +ATOM 118 HA PRO A 8 32.656 18.847 -7.205 1.00 16.34 H +ATOM 119 HB3 PRO A 8 33.942 20.774 -7.021 1.00 14.63 H +ATOM 120 HB2 PRO A 8 33.765 20.630 -8.870 1.00 14.63 H +ATOM 121 HG3 PRO A 8 36.166 20.846 -7.775 1.00 15.28 H +ATOM 122 HG2 PRO A 8 35.837 19.578 -9.058 1.00 15.28 H +ATOM 123 HD2 PRO A 8 36.642 18.171 -7.452 1.00 15.29 H +ATOM 124 HD3 PRO A 8 36.130 19.305 -6.082 1.00 15.29 H +ATOM 125 N ALA A 9 32.295 18.437 -9.822 1.00 15.80 N +ATOM 126 CA ALA A 9 32.069 17.859 -11.133 1.00 17.01 C +ATOM 127 C ALA A 9 33.140 18.305 -12.144 1.00 18.11 C +ATOM 128 O ALA A 9 33.539 17.504 -12.988 1.00 17.83 O +ATOM 129 CB ALA A 9 30.680 18.268 -11.642 1.00 17.37 C +ATOM 130 H ALA A 9 31.656 19.138 -9.474 1.00 15.80 H +ATOM 131 HA ALA A 9 32.103 16.773 -11.046 1.00 17.01 H +ATOM 132 HB1 ALA A 9 30.511 17.833 -12.627 1.00 17.37 H +ATOM 133 HB2 ALA A 9 29.918 17.907 -10.951 1.00 17.37 H +ATOM 134 HB3 ALA A 9 30.623 19.354 -11.710 1.00 17.37 H +ATOM 135 N SER A 10 33.619 19.543 -12.096 1.00 17.07 N +ATOM 136 CA SER A 10 34.670 20.102 -12.958 1.00 22.59 C +ATOM 137 C SER A 10 35.495 21.048 -12.106 1.00 22.44 C +ATOM 138 O SER A 10 34.988 21.583 -11.105 1.00 22.20 O +ATOM 139 CB SER A 10 34.137 20.950 -14.082 1.00 23.30 C +ATOM 140 OG SER A 10 33.377 20.134 -14.946 1.00 34.48 O +ATOM 141 H SER A 10 33.257 20.199 -11.419 1.00 17.07 H +ATOM 142 HA SER A 10 35.299 19.304 -13.353 1.00 22.59 H +ATOM 143 HB3 SER A 10 34.970 21.386 -14.634 1.00 23.30 H +ATOM 144 HB2 SER A 10 33.502 21.737 -13.674 1.00 23.30 H +ATOM 145 HG SER A 10 33.934 19.437 -15.301 1.00 34.48 H +ATOM 146 N LEU A 11 36.746 21.228 -12.496 1.00 21.59 N +ATOM 147 CA LEU A 11 37.717 22.117 -11.863 1.00 25.02 C +ATOM 148 C LEU A 11 38.424 22.801 -13.026 1.00 26.13 C +ATOM 149 O LEU A 11 38.809 22.081 -13.962 1.00 25.07 O +ATOM 150 CB LEU A 11 38.836 21.392 -11.122 1.00 26.03 C +ATOM 151 CG LEU A 11 38.795 20.914 -9.704 1.00 29.76 C +ATOM 152 CD1 LEU A 11 39.564 19.619 -9.589 1.00 30.81 C +ATOM 153 CD2 LEU A 11 39.381 21.988 -8.795 1.00 32.46 C +ATOM 154 H LEU A 11 37.102 20.727 -13.297 1.00 21.59 H +ATOM 155 HA LEU A 11 37.224 22.845 -11.218 1.00 25.02 H +ATOM 156 HB3 LEU A 11 39.758 21.955 -11.264 1.00 26.03 H +ATOM 157 HB2 LEU A 11 39.181 20.569 -11.748 1.00 26.03 H +ATOM 158 HG LEU A 11 37.758 20.737 -9.420 1.00 29.76 H +ATOM 159 HD11 LEU A 11 39.535 19.269 -8.557 1.00 30.81 H +ATOM 160 HD12 LEU A 11 39.113 18.869 -10.239 1.00 30.81 H +ATOM 161 HD13 LEU A 11 40.599 19.783 -9.888 1.00 30.81 H +ATOM 162 HD21 LEU A 11 39.353 21.644 -7.761 1.00 32.46 H +ATOM 163 HD22 LEU A 11 40.413 22.186 -9.084 1.00 32.46 H +ATOM 164 HD23 LEU A 11 38.796 22.903 -8.889 1.00 32.46 H +ATOM 165 N SER A 12 38.614 24.122 -13.031 1.00 25.29 N +ATOM 166 CA SER A 12 39.432 24.769 -14.057 1.00 27.68 C +ATOM 167 C SER A 12 40.728 25.100 -13.343 1.00 26.51 C +ATOM 168 O SER A 12 40.686 25.642 -12.230 1.00 28.64 O +ATOM 169 CB SER A 12 38.805 26.061 -14.563 1.00 29.48 C +ATOM 170 OG SER A 12 37.558 25.807 -15.194 1.00 37.49 O +ATOM 171 H SER A 12 38.189 24.696 -12.317 1.00 25.29 H +ATOM 172 HA SER A 12 39.617 24.085 -14.885 1.00 27.68 H +ATOM 173 HB3 SER A 12 39.480 26.538 -15.273 1.00 29.48 H +ATOM 174 HB2 SER A 12 38.656 26.744 -13.727 1.00 29.48 H +ATOM 175 HG SER A 12 36.958 25.399 -14.565 1.00 37.49 H +ATOM 176 N ALA A 13 41.886 24.788 -13.909 1.00 23.99 N +ATOM 177 CA ALA A 13 43.145 25.018 -13.235 1.00 24.32 C +ATOM 178 C ALA A 13 44.257 25.319 -14.240 1.00 25.54 C +ATOM 179 O ALA A 13 44.225 24.910 -15.406 1.00 24.72 O +ATOM 180 CB ALA A 13 43.561 23.793 -12.444 1.00 24.39 C +ATOM 181 H ALA A 13 41.903 24.379 -14.833 1.00 23.99 H +ATOM 182 HA ALA A 13 43.038 25.864 -12.556 1.00 24.32 H +ATOM 183 HB1 ALA A 13 44.510 23.987 -11.945 1.00 24.39 H +ATOM 184 HB2 ALA A 13 42.799 23.565 -11.699 1.00 24.39 H +ATOM 185 HB3 ALA A 13 43.673 22.945 -13.119 1.00 24.39 H +ATOM 186 N SER A 14 45.248 26.045 -13.757 1.00 24.70 N +ATOM 187 CA SER A 14 46.421 26.350 -14.529 1.00 27.29 C +ATOM 188 C SER A 14 47.490 25.349 -14.125 1.00 24.40 C +ATOM 189 O SER A 14 47.445 24.778 -13.033 1.00 23.58 O +ATOM 190 CB SER A 14 46.945 27.761 -14.217 1.00 27.65 C +ATOM 191 OG SER A 14 45.939 28.736 -14.421 1.00 34.68 O +ATOM 192 H SER A 14 45.197 26.406 -12.815 1.00 24.70 H +ATOM 193 HA SER A 14 46.204 26.258 -15.593 1.00 27.29 H +ATOM 194 HB3 SER A 14 47.799 27.981 -14.858 1.00 27.65 H +ATOM 195 HB2 SER A 14 47.285 27.801 -13.182 1.00 27.65 H +ATOM 196 HG SER A 14 45.650 28.712 -15.336 1.00 34.68 H +ATOM 197 N VAL A 15 48.473 25.153 -15.007 1.00 24.33 N +ATOM 198 CA VAL A 15 49.668 24.381 -14.722 1.00 21.98 C +ATOM 199 C VAL A 15 50.369 25.048 -13.549 1.00 21.33 C +ATOM 200 O VAL A 15 50.507 26.277 -13.425 1.00 20.92 O +ATOM 201 CB VAL A 15 50.593 24.342 -15.986 1.00 23.23 C +ATOM 202 CG1 VAL A 15 51.955 23.715 -15.678 1.00 20.34 C +ATOM 203 CG2 VAL A 15 49.890 23.513 -17.069 1.00 23.33 C +ATOM 204 H VAL A 15 48.408 25.553 -15.932 1.00 24.33 H +ATOM 205 HA VAL A 15 49.387 23.365 -14.447 1.00 21.98 H +ATOM 206 HB VAL A 15 50.741 25.358 -16.353 1.00 23.23 H +ATOM 207 HG11 VAL A 15 52.565 23.708 -16.581 1.00 20.34 H +ATOM 208 HG12 VAL A 15 52.457 24.298 -14.906 1.00 20.34 H +ATOM 209 HG13 VAL A 15 51.814 22.693 -15.327 1.00 20.34 H +ATOM 210 HG21 VAL A 15 50.517 23.472 -17.960 1.00 23.33 H +ATOM 211 HG22 VAL A 15 49.718 22.502 -16.699 1.00 23.33 H +ATOM 212 HG23 VAL A 15 48.935 23.975 -17.318 1.00 23.33 H +ATOM 213 N GLY A 16 50.737 24.190 -12.623 1.00 20.44 N +ATOM 214 CA GLY A 16 51.480 24.632 -11.480 1.00 18.39 C +ATOM 215 C GLY A 16 50.554 24.780 -10.295 1.00 21.57 C +ATOM 216 O GLY A 16 51.103 24.854 -9.198 1.00 23.97 O +ATOM 217 H GLY A 16 50.496 23.213 -12.715 1.00 20.44 H +ATOM 218 HA3 GLY A 16 51.946 25.593 -11.699 1.00 18.39 H +ATOM 219 HA2 GLY A 16 52.255 23.902 -11.246 1.00 18.39 H +ATOM 220 N GLU A 17 49.223 24.861 -10.441 1.00 21.56 N +ATOM 221 CA GLU A 17 48.319 24.857 -9.304 1.00 24.54 C +ATOM 222 C GLU A 17 48.240 23.507 -8.579 1.00 21.95 C +ATOM 223 O GLU A 17 48.578 22.452 -9.131 1.00 20.26 O +ATOM 224 CB GLU A 17 46.935 25.187 -9.736 1.00 26.08 C +ATOM 225 CG GLU A 17 46.697 26.649 -9.999 1.00 34.67 C +ATOM 226 CD GLU A 17 45.260 26.976 -10.409 1.00 39.87 C +ATOM 227 OE1 GLU A 17 44.310 26.428 -9.835 1.00 44.72 O +ATOM 228 OE2 GLU A 17 45.094 27.792 -11.316 1.00 42.79 O +ATOM 229 H GLU A 17 48.819 24.928 -11.364 1.00 21.56 H +ATOM 230 HA GLU A 17 48.651 25.614 -8.594 1.00 24.54 H +ATOM 231 HB3 GLU A 17 46.229 24.836 -8.984 1.00 26.08 H +ATOM 232 HB2 GLU A 17 46.690 24.615 -10.631 1.00 26.08 H +ATOM 233 HG3 GLU A 17 47.381 26.993 -10.774 1.00 34.67 H +ATOM 234 HG2 GLU A 17 46.959 27.224 -9.111 1.00 34.67 H +ATOM 235 N THR A 18 47.826 23.507 -7.318 1.00 23.70 N +ATOM 236 CA THR A 18 47.508 22.277 -6.595 1.00 22.44 C +ATOM 237 C THR A 18 45.977 22.184 -6.515 1.00 21.72 C +ATOM 238 O THR A 18 45.302 23.199 -6.298 1.00 23.89 O +ATOM 239 CB THR A 18 48.142 22.337 -5.208 1.00 22.56 C +ATOM 240 OG1 THR A 18 49.544 22.192 -5.450 1.00 27.56 O +ATOM 241 CG2 THR A 18 47.643 21.275 -4.242 1.00 19.16 C +ATOM 242 H THR A 18 47.720 24.380 -6.821 1.00 23.70 H +ATOM 243 HA THR A 18 47.900 21.419 -7.141 1.00 22.44 H +ATOM 244 HB THR A 18 47.958 23.321 -4.777 1.00 22.56 H +ATOM 245 HG1 THR A 18 49.771 21.259 -5.469 1.00 27.56 H +ATOM 246 HG21 THR A 18 48.146 21.391 -3.282 1.00 19.16 H +ATOM 247 HG22 THR A 18 46.567 21.385 -4.104 1.00 19.16 H +ATOM 248 HG23 THR A 18 47.858 20.286 -4.646 1.00 19.16 H +ATOM 249 N VAL A 19 45.372 21.010 -6.706 1.00 18.20 N +ATOM 250 CA VAL A 19 43.923 20.850 -6.658 1.00 18.07 C +ATOM 251 C VAL A 19 43.600 19.615 -5.813 1.00 18.34 C +ATOM 252 O VAL A 19 44.481 18.768 -5.590 1.00 18.98 O +ATOM 253 CB VAL A 19 43.284 20.653 -8.074 1.00 19.99 C +ATOM 254 CG1 VAL A 19 43.527 21.923 -8.891 1.00 19.87 C +ATOM 255 CG2 VAL A 19 43.819 19.389 -8.766 1.00 15.80 C +ATOM 256 H VAL A 19 45.921 20.183 -6.893 1.00 18.20 H +ATOM 257 HA VAL A 19 43.483 21.729 -6.187 1.00 18.07 H +ATOM 258 HB VAL A 19 42.208 20.536 -7.945 1.00 19.99 H +ATOM 259 HG11 VAL A 19 43.089 21.807 -9.883 1.00 19.87 H +ATOM 260 HG12 VAL A 19 43.066 22.773 -8.388 1.00 19.87 H +ATOM 261 HG13 VAL A 19 44.599 22.095 -8.986 1.00 19.87 H +ATOM 262 HG21 VAL A 19 43.353 19.286 -9.746 1.00 15.80 H +ATOM 263 HG22 VAL A 19 44.900 19.469 -8.885 1.00 15.80 H +ATOM 264 HG23 VAL A 19 43.585 18.515 -8.159 1.00 15.80 H +ATOM 265 N THR A 20 42.366 19.471 -5.346 1.00 20.20 N +ATOM 266 CA THR A 20 41.955 18.351 -4.509 1.00 20.89 C +ATOM 267 C THR A 20 40.623 17.848 -4.995 1.00 18.07 C +ATOM 268 O THR A 20 39.740 18.666 -5.271 1.00 21.67 O +ATOM 269 CB THR A 20 41.807 18.787 -3.063 1.00 24.40 C +ATOM 270 OG1 THR A 20 43.033 19.414 -2.703 1.00 29.75 O +ATOM 271 CG2 THR A 20 41.530 17.616 -2.129 1.00 26.48 C +ATOM 272 H THR A 20 41.659 20.158 -5.567 1.00 20.20 H +ATOM 273 HA THR A 20 42.694 17.553 -4.577 1.00 20.89 H +ATOM 274 HB THR A 20 40.995 19.510 -2.985 1.00 24.40 H +ATOM 275 HG1 THR A 20 43.187 20.169 -3.275 1.00 29.75 H +ATOM 276 HG21 THR A 20 41.432 17.981 -1.107 1.00 26.48 H +ATOM 277 HG22 THR A 20 40.605 17.123 -2.428 1.00 26.48 H +ATOM 278 HG23 THR A 20 42.354 16.905 -2.183 1.00 26.48 H +ATOM 279 N ILE A 21 40.425 16.535 -5.093 1.00 18.16 N +ATOM 280 CA ILE A 21 39.172 15.954 -5.571 1.00 17.85 C +ATOM 281 C ILE A 21 38.669 15.092 -4.414 1.00 17.38 C +ATOM 282 O ILE A 21 39.515 14.447 -3.790 1.00 16.75 O +ATOM 283 CB ILE A 21 39.423 15.071 -6.822 1.00 18.01 C +ATOM 284 CG1 ILE A 21 39.930 15.947 -7.969 1.00 22.33 C +ATOM 285 CG2 ILE A 21 38.119 14.363 -7.239 1.00 19.50 C +ATOM 286 CD1 ILE A 21 40.546 15.172 -9.175 1.00 22.55 C +ATOM 287 H ILE A 21 41.159 15.893 -4.831 1.00 18.16 H +ATOM 288 HA ILE A 21 38.452 16.740 -5.800 1.00 17.85 H +ATOM 289 HB ILE A 21 40.177 14.321 -6.585 1.00 18.01 H +ATOM 290 HG13 ILE A 21 40.663 16.656 -7.584 1.00 22.33 H +ATOM 291 HG12 ILE A 21 39.118 16.581 -8.325 1.00 22.33 H +ATOM 292 HG21 ILE A 21 38.305 13.746 -8.118 1.00 19.50 H +ATOM 293 HG22 ILE A 21 37.769 13.733 -6.421 1.00 19.50 H +ATOM 294 HG23 ILE A 21 37.359 15.108 -7.474 1.00 19.50 H +ATOM 295 HD11 ILE A 21 40.875 15.882 -9.934 1.00 22.55 H +ATOM 296 HD12 ILE A 21 41.399 14.585 -8.833 1.00 22.55 H +ATOM 297 HD13 ILE A 21 39.795 14.507 -9.602 1.00 22.55 H +ATOM 298 N THR A 22 37.380 15.035 -4.059 1.00 17.91 N +ATOM 299 CA THR A 22 36.939 14.193 -2.959 1.00 18.36 C +ATOM 300 C THR A 22 35.891 13.160 -3.319 1.00 15.75 C +ATOM 301 O THR A 22 35.093 13.345 -4.242 1.00 15.52 O +ATOM 302 CB THR A 22 36.415 15.097 -1.809 1.00 20.00 C +ATOM 303 OG1 THR A 22 35.269 15.799 -2.292 1.00 22.72 O +ATOM 304 CG2 THR A 22 37.431 16.139 -1.385 1.00 19.97 C +ATOM 305 H THR A 22 36.694 15.583 -4.558 1.00 17.91 H +ATOM 306 HA THR A 22 37.812 13.658 -2.584 1.00 18.36 H +ATOM 307 HB THR A 22 36.138 14.482 -0.953 1.00 20.00 H +ATOM 308 HG1 THR A 22 35.517 16.334 -3.049 1.00 22.72 H +ATOM 309 HG21 THR A 22 37.016 16.745 -0.579 1.00 19.97 H +ATOM 310 HG22 THR A 22 38.337 15.643 -1.037 1.00 19.97 H +ATOM 311 HG23 THR A 22 37.671 16.780 -2.234 1.00 19.97 H +ATOM 312 N CYS A 23 35.898 12.048 -2.629 1.00 15.81 N +ATOM 313 CA CYS A 23 34.879 11.041 -2.764 1.00 17.76 C +ATOM 314 C CYS A 23 34.402 10.720 -1.368 1.00 15.40 C +ATOM 315 O CYS A 23 35.216 10.443 -0.483 1.00 18.23 O +ATOM 316 CB CYS A 23 35.421 9.763 -3.415 1.00 18.35 C +ATOM 317 SG CYS A 23 35.279 9.926 -5.224 1.00 24.36 S +ATOM 318 H CYS A 23 36.640 11.868 -1.968 1.00 15.81 H +ATOM 319 HA CYS A 23 34.051 11.432 -3.355 1.00 17.76 H +ATOM 320 HB3 CYS A 23 34.834 8.908 -3.080 1.00 18.35 H +ATOM 321 HB2 CYS A 23 36.469 9.633 -3.143 1.00 18.35 H +ATOM 322 N ARG A 24 33.105 10.798 -1.127 1.00 16.44 N +ATOM 323 CA ARG A 24 32.583 10.439 0.167 1.00 18.34 C +ATOM 324 C ARG A 24 31.742 9.192 0.003 1.00 15.89 C +ATOM 325 O ARG A 24 30.869 9.139 -0.863 1.00 18.71 O +ATOM 326 CB ARG A 24 31.788 11.631 0.699 1.00 19.20 C +ATOM 327 CG ARG A 24 30.884 11.285 1.890 1.00 25.12 C +ATOM 328 CD ARG A 24 30.165 12.449 2.578 1.00 29.73 C +ATOM 329 NE ARG A 24 29.498 13.397 1.692 1.00 34.02 N +ATOM 330 CZ ARG A 24 28.340 13.186 1.055 1.00 33.69 C +ATOM 331 NH1 ARG A 24 27.626 12.068 1.191 1.00 35.29 N +ATOM 332 NH2 ARG A 24 27.876 14.146 0.255 1.00 34.35 N +ATOM 333 H ARG A 24 32.475 11.110 -1.852 1.00 16.44 H +ATOM 334 HA ARG A 24 33.411 10.228 0.843 1.00 18.34 H +ATOM 335 HB3 ARG A 24 31.183 12.050 -0.105 1.00 19.20 H +ATOM 336 HB2 ARG A 24 32.477 12.426 0.986 1.00 19.20 H +ATOM 337 HG3 ARG A 24 31.463 10.733 2.631 1.00 25.12 H +ATOM 338 HG2 ARG A 24 30.149 10.543 1.578 1.00 25.12 H +ATOM 339 HD3 ARG A 24 30.872 12.985 3.211 1.00 29.73 H +ATOM 340 HD2 ARG A 24 29.442 12.054 3.292 1.00 29.73 H +ATOM 341 HE ARG A 24 29.985 14.274 1.577 1.00 34.02 H +ATOM 342 HH12 ARG A 24 26.758 11.959 0.687 1.00 35.29 H +ATOM 343 HH11 ARG A 24 27.954 11.330 1.798 1.00 35.29 H +ATOM 344 HH22 ARG A 24 27.005 14.015 -0.239 1.00 34.35 H +ATOM 345 HH21 ARG A 24 28.396 15.005 0.142 1.00 34.35 H +ATOM 346 N ALA A 25 31.995 8.163 0.792 1.00 15.98 N +ATOM 347 CA ALA A 25 31.231 6.921 0.754 1.00 16.09 C +ATOM 348 C ALA A 25 30.002 6.926 1.673 1.00 17.01 C +ATOM 349 O ALA A 25 30.101 7.449 2.778 1.00 16.56 O +ATOM 350 CB ALA A 25 32.124 5.783 1.180 1.00 13.41 C +ATOM 351 H ALA A 25 32.749 8.214 1.462 1.00 15.98 H +ATOM 352 HA ALA A 25 30.902 6.744 -0.270 1.00 16.09 H +ATOM 353 HB1 ALA A 25 31.561 4.850 1.155 1.00 13.41 H +ATOM 354 HB2 ALA A 25 32.973 5.713 0.500 1.00 13.41 H +ATOM 355 HB3 ALA A 25 32.484 5.962 2.193 1.00 13.41 H +ATOM 356 N SER A 26 28.843 6.362 1.303 1.00 17.36 N +ATOM 357 CA SER A 26 27.689 6.308 2.171 1.00 18.79 C +ATOM 358 C SER A 26 27.872 5.308 3.319 1.00 20.22 C +ATOM 359 O SER A 26 27.055 5.262 4.249 1.00 24.64 O +ATOM 360 CB SER A 26 26.456 5.930 1.359 1.00 16.64 C +ATOM 361 OG SER A 26 26.637 4.678 0.699 1.00 17.82 O +ATOM 362 H SER A 26 28.751 5.952 0.384 1.00 17.36 H +ATOM 363 HA SER A 26 27.531 7.299 2.598 1.00 18.79 H +ATOM 364 HB3 SER A 26 26.257 6.705 0.619 1.00 16.64 H +ATOM 365 HB2 SER A 26 25.591 5.870 2.019 1.00 16.64 H +ATOM 366 HG SER A 26 26.312 3.970 1.260 1.00 17.82 H +ATOM 367 N GLY A 27 28.923 4.489 3.314 1.00 18.04 N +ATOM 368 CA GLY A 27 29.190 3.577 4.396 1.00 14.19 C +ATOM 369 C GLY A 27 30.669 3.343 4.447 1.00 16.77 C +ATOM 370 O GLY A 27 31.370 3.639 3.467 1.00 17.94 O +ATOM 371 H GLY A 27 29.564 4.495 2.533 1.00 18.04 H +ATOM 372 HA3 GLY A 27 28.679 2.632 4.209 1.00 14.19 H +ATOM 373 HA2 GLY A 27 28.860 4.022 5.335 1.00 14.19 H +ATOM 374 N ASN A 28 31.177 2.856 5.583 1.00 16.12 N +ATOM 375 CA ASN A 28 32.615 2.654 5.755 1.00 19.88 C +ATOM 376 C ASN A 28 33.165 1.646 4.741 1.00 19.16 C +ATOM 377 O ASN A 28 32.667 0.513 4.629 1.00 17.27 O +ATOM 378 CB ASN A 28 32.876 2.157 7.167 1.00 19.16 C +ATOM 379 CG ASN A 28 34.324 2.099 7.594 1.00 19.60 C +ATOM 380 OD1 ASN A 28 35.268 2.367 6.845 1.00 19.73 O +ATOM 381 ND2 ASN A 28 34.584 1.642 8.811 1.00 23.36 N +ATOM 382 H ASN A 28 30.564 2.618 6.349 1.00 16.12 H +ATOM 383 HA ASN A 28 33.124 3.608 5.617 1.00 19.88 H +ATOM 384 HB3 ASN A 28 32.425 1.172 7.291 1.00 19.16 H +ATOM 385 HB2 ASN A 28 32.317 2.771 7.873 1.00 19.16 H +ATOM 386 HD22 ASN A 28 35.539 1.587 9.136 1.00 23.36 H +ATOM 387 HD21 ASN A 28 33.828 1.349 9.413 1.00 23.36 H +ATOM 388 N ILE A 29 34.120 2.070 3.922 1.00 17.75 N +ATOM 389 CA ILE A 29 34.721 1.156 2.963 1.00 15.68 C +ATOM 390 C ILE A 29 36.093 0.678 3.396 1.00 15.40 C +ATOM 391 O ILE A 29 36.791 -0.020 2.650 1.00 14.35 O +ATOM 392 CB ILE A 29 34.797 1.790 1.536 1.00 13.45 C +ATOM 393 CG1 ILE A 29 35.465 3.158 1.508 1.00 13.79 C +ATOM 394 CG2 ILE A 29 33.368 1.872 1.012 1.00 11.35 C +ATOM 395 CD1 ILE A 29 35.661 3.646 0.049 1.00 13.34 C +ATOM 396 H ILE A 29 34.431 3.030 3.964 1.00 17.75 H +ATOM 397 HA ILE A 29 34.075 0.280 2.897 1.00 15.68 H +ATOM 398 HB ILE A 29 35.362 1.118 0.890 1.00 13.45 H +ATOM 399 HG13 ILE A 29 36.434 3.099 2.004 1.00 13.79 H +ATOM 400 HG12 ILE A 29 34.848 3.874 2.050 1.00 13.79 H +ATOM 401 HG21 ILE A 29 33.371 2.310 0.014 1.00 11.35 H +ATOM 402 HG22 ILE A 29 32.939 0.871 0.967 1.00 11.35 H +ATOM 403 HG23 ILE A 29 32.771 2.493 1.679 1.00 11.35 H +ATOM 404 HD11 ILE A 29 36.140 4.625 0.054 1.00 13.34 H +ATOM 405 HD12 ILE A 29 36.290 2.937 -0.490 1.00 13.34 H +ATOM 406 HD13 ILE A 29 34.691 3.719 -0.444 1.00 13.34 H +ATOM 407 N HIS A 30 36.509 1.061 4.616 1.00 12.79 N +ATOM 408 CA HIS A 30 37.711 0.535 5.256 1.00 15.00 C +ATOM 409 C HIS A 30 39.017 0.678 4.452 1.00 16.87 C +ATOM 410 O HIS A 30 39.825 -0.259 4.413 1.00 13.64 O +ATOM 411 CB HIS A 30 37.499 -0.963 5.598 1.00 16.67 C +ATOM 412 CG HIS A 30 36.388 -1.259 6.588 1.00 18.81 C +ATOM 413 ND1 HIS A 30 35.062 -1.379 6.263 1.00 20.31 N +ATOM 414 CD2 HIS A 30 36.498 -1.384 7.906 1.00 19.39 C +ATOM 415 CE1 HIS A 30 34.450 -1.568 7.403 1.00 18.50 C +ATOM 416 NE2 HIS A 30 35.302 -1.572 8.389 1.00 20.73 N +ATOM 417 H HIS A 30 35.981 1.746 5.138 1.00 12.79 H +ATOM 418 HA HIS A 30 37.844 1.071 6.196 1.00 15.00 H +ATOM 419 HB3 HIS A 30 38.434 -1.383 5.970 1.00 16.67 H +ATOM 420 HB2 HIS A 30 37.320 -1.520 4.679 1.00 16.67 H +ATOM 421 HD1 HIS A 30 34.750 -1.308 5.231 1.00 20.31 H +ATOM 422 HD2 HIS A 30 37.406 -1.325 8.345 1.00 19.39 H +ATOM 423 HE1 HIS A 30 33.447 -1.686 7.424 1.00 18.50 H +ATOM 424 N ASN A 31 39.215 1.822 3.772 1.00 17.62 N +ATOM 425 CA ASN A 31 40.395 2.147 2.962 1.00 17.82 C +ATOM 426 C ASN A 31 40.501 1.458 1.616 1.00 14.77 C +ATOM 427 O ASN A 31 41.493 1.670 0.929 1.00 14.71 O +ATOM 428 CB ASN A 31 41.727 1.856 3.683 1.00 24.78 C +ATOM 429 CG ASN A 31 42.229 2.999 4.528 1.00 31.57 C +ATOM 430 OD1 ASN A 31 41.567 3.428 5.462 1.00 36.35 O +ATOM 431 ND2 ASN A 31 43.406 3.569 4.333 1.00 38.99 N +ATOM 432 H ASN A 31 38.515 2.550 3.793 1.00 17.62 H +ATOM 433 HA ASN A 31 40.364 3.219 2.770 1.00 17.82 H +ATOM 434 HB3 ASN A 31 42.486 1.590 2.947 1.00 24.78 H +ATOM 435 HB2 ASN A 31 41.615 0.968 4.306 1.00 24.78 H +ATOM 436 HD22 ASN A 31 43.701 4.333 4.924 1.00 38.99 H +ATOM 437 HD21 ASN A 31 44.010 3.241 3.593 1.00 38.99 H +ATOM 438 N TYR A 32 39.537 0.643 1.163 1.00 13.03 N +ATOM 439 CA TYR A 32 39.579 -0.062 -0.121 1.00 12.51 C +ATOM 440 C TYR A 32 39.026 0.896 -1.164 1.00 12.06 C +ATOM 441 O TYR A 32 37.881 0.792 -1.602 1.00 10.17 O +ATOM 442 CB TYR A 32 38.711 -1.359 -0.103 1.00 9.99 C +ATOM 443 CG TYR A 32 39.465 -2.452 0.614 1.00 13.53 C +ATOM 444 CD1 TYR A 32 40.376 -3.237 -0.075 1.00 12.86 C +ATOM 445 CD2 TYR A 32 39.264 -2.644 1.969 1.00 13.11 C +ATOM 446 CE1 TYR A 32 41.086 -4.213 0.608 1.00 15.28 C +ATOM 447 CE2 TYR A 32 39.972 -3.617 2.663 1.00 12.50 C +ATOM 448 CZ TYR A 32 40.878 -4.405 1.972 1.00 14.92 C +ATOM 449 OH TYR A 32 41.538 -5.432 2.642 1.00 15.67 O +ATOM 450 H TYR A 32 38.710 0.481 1.720 1.00 13.03 H +ATOM 451 HA TYR A 32 40.610 -0.315 -0.366 1.00 12.51 H +ATOM 452 HB3 TYR A 32 38.504 -1.672 -1.126 1.00 9.99 H +ATOM 453 HB2 TYR A 32 37.774 -1.162 0.418 1.00 9.99 H +ATOM 454 HD1 TYR A 32 40.527 -3.086 -1.134 1.00 12.86 H +ATOM 455 HD2 TYR A 32 38.549 -2.033 2.501 1.00 13.11 H +ATOM 456 HE1 TYR A 32 41.803 -4.827 0.082 1.00 15.28 H +ATOM 457 HE2 TYR A 32 39.812 -3.749 3.723 1.00 12.50 H +ATOM 458 HH TYR A 32 42.089 -5.916 2.023 1.00 15.67 H +ATOM 459 N LEU A 33 39.835 1.862 -1.550 1.00 11.48 N +ATOM 460 CA LEU A 33 39.384 2.847 -2.502 1.00 14.29 C +ATOM 461 C LEU A 33 40.542 3.086 -3.476 1.00 11.41 C +ATOM 462 O LEU A 33 41.712 3.166 -3.082 1.00 13.48 O +ATOM 463 CB LEU A 33 38.986 4.167 -1.771 1.00 14.20 C +ATOM 464 CG LEU A 33 38.504 5.268 -2.736 1.00 14.35 C +ATOM 465 CD1 LEU A 33 37.047 5.522 -2.562 1.00 16.21 C +ATOM 466 CD2 LEU A 33 39.307 6.527 -2.503 1.00 15.40 C +ATOM 467 H LEU A 33 40.773 1.914 -1.179 1.00 11.48 H +ATOM 468 HA LEU A 33 38.524 2.459 -3.047 1.00 14.29 H +ATOM 469 HB3 LEU A 33 39.838 4.535 -1.198 1.00 14.20 H +ATOM 470 HB2 LEU A 33 38.203 3.956 -1.043 1.00 14.20 H +ATOM 471 HG LEU A 33 38.677 4.932 -3.758 1.00 14.35 H +ATOM 472 HD11 LEU A 33 36.729 6.303 -3.253 1.00 16.21 H +ATOM 473 HD12 LEU A 33 36.491 4.607 -2.767 1.00 16.21 H +ATOM 474 HD13 LEU A 33 36.853 5.843 -1.538 1.00 16.21 H +ATOM 475 HD21 LEU A 33 38.967 7.307 -3.185 1.00 15.40 H +ATOM 476 HD22 LEU A 33 39.171 6.860 -1.474 1.00 15.40 H +ATOM 477 HD23 LEU A 33 40.363 6.323 -2.682 1.00 15.40 H +ATOM 478 N ALA A 34 40.201 3.212 -4.744 1.00 14.93 N +ATOM 479 CA ALA A 34 41.168 3.434 -5.807 1.00 15.63 C +ATOM 480 C ALA A 34 40.785 4.643 -6.673 1.00 15.07 C +ATOM 481 O ALA A 34 39.610 5.019 -6.773 1.00 14.70 O +ATOM 482 CB ALA A 34 41.252 2.170 -6.690 1.00 14.01 C +ATOM 483 H ALA A 34 39.229 3.155 -5.014 1.00 14.93 H +ATOM 484 HA ALA A 34 42.145 3.617 -5.361 1.00 15.63 H +ATOM 485 HB1 ALA A 34 41.976 2.332 -7.489 1.00 14.01 H +ATOM 486 HB2 ALA A 34 41.566 1.322 -6.082 1.00 14.01 H +ATOM 487 HB3 ALA A 34 40.274 1.963 -7.124 1.00 14.01 H +ATOM 488 N TRP A 35 41.767 5.294 -7.288 1.00 13.20 N +ATOM 489 CA TRP A 35 41.554 6.430 -8.161 1.00 14.47 C +ATOM 490 C TRP A 35 42.120 6.110 -9.534 1.00 12.69 C +ATOM 491 O TRP A 35 43.174 5.479 -9.660 1.00 12.57 O +ATOM 492 CB TRP A 35 42.250 7.684 -7.613 1.00 12.42 C +ATOM 493 CG TRP A 35 41.632 8.266 -6.337 1.00 11.61 C +ATOM 494 CD1 TRP A 35 42.118 7.933 -5.097 1.00 11.10 C +ATOM 495 CD2 TRP A 35 40.624 9.192 -6.271 1.00 11.48 C +ATOM 496 NE1 TRP A 35 41.426 8.648 -4.235 1.00 13.94 N +ATOM 497 CE2 TRP A 35 40.516 9.408 -4.887 1.00 14.81 C +ATOM 498 CE3 TRP A 35 39.801 9.854 -7.162 1.00 9.88 C +ATOM 499 CZ2 TRP A 35 39.598 10.321 -4.377 1.00 11.68 C +ATOM 500 CZ3 TRP A 35 38.881 10.760 -6.640 1.00 13.73 C +ATOM 501 CH2 TRP A 35 38.774 10.990 -5.265 1.00 9.44 C +ATOM 502 H TRP A 35 42.725 5.002 -7.158 1.00 13.20 H +ATOM 503 HA TRP A 35 40.484 6.621 -8.248 1.00 14.47 H +ATOM 504 HB3 TRP A 35 42.270 8.452 -8.386 1.00 12.42 H +ATOM 505 HB2 TRP A 35 43.303 7.464 -7.436 1.00 12.42 H +ATOM 506 HD1 TRP A 35 42.914 7.209 -5.006 1.00 11.10 H +ATOM 507 HE1 TRP A 35 41.619 8.573 -3.246 1.00 13.94 H +ATOM 508 HE3 TRP A 35 39.885 9.660 -8.221 1.00 9.88 H +ATOM 509 HZ2 TRP A 35 39.542 10.493 -3.312 1.00 11.68 H +ATOM 510 HZ3 TRP A 35 38.226 11.307 -7.302 1.00 13.73 H +ATOM 511 HH2 TRP A 35 38.043 11.695 -4.897 1.00 9.44 H +ATOM 512 N TYR A 36 41.421 6.520 -10.561 1.00 12.32 N +ATOM 513 CA TYR A 36 41.810 6.323 -11.956 1.00 14.74 C +ATOM 514 C TYR A 36 41.815 7.671 -12.683 1.00 14.27 C +ATOM 515 O TYR A 36 41.010 8.561 -12.358 1.00 14.76 O +ATOM 516 CB TYR A 36 40.818 5.378 -12.732 1.00 12.87 C +ATOM 517 CG TYR A 36 40.637 4.020 -12.092 1.00 15.30 C +ATOM 518 CD1 TYR A 36 41.478 2.968 -12.407 1.00 14.71 C +ATOM 519 CD2 TYR A 36 39.628 3.862 -11.146 1.00 16.62 C +ATOM 520 CE1 TYR A 36 41.325 1.761 -11.749 1.00 15.69 C +ATOM 521 CE2 TYR A 36 39.472 2.655 -10.482 1.00 15.63 C +ATOM 522 CZ TYR A 36 40.325 1.617 -10.799 1.00 16.15 C +ATOM 523 OH TYR A 36 40.213 0.426 -10.129 1.00 14.33 O +ATOM 524 H TYR A 36 40.549 7.009 -10.416 1.00 12.32 H +ATOM 525 HA TYR A 36 42.812 5.895 -11.990 1.00 14.74 H +ATOM 526 HB3 TYR A 36 41.167 5.251 -13.757 1.00 12.87 H +ATOM 527 HB2 TYR A 36 39.848 5.867 -12.822 1.00 12.87 H +ATOM 528 HD1 TYR A 36 42.243 3.095 -13.159 1.00 14.71 H +ATOM 529 HD2 TYR A 36 38.961 4.682 -10.926 1.00 16.62 H +ATOM 530 HE1 TYR A 36 41.983 0.935 -11.976 1.00 15.69 H +ATOM 531 HE2 TYR A 36 38.698 2.544 -9.737 1.00 15.63 H +ATOM 532 HH TYR A 36 39.295 0.278 -9.890 1.00 14.33 H +ATOM 533 N GLN A 37 42.701 7.787 -13.675 1.00 14.45 N +ATOM 534 CA GLN A 37 42.723 8.919 -14.582 1.00 15.04 C +ATOM 535 C GLN A 37 42.252 8.422 -15.943 1.00 14.89 C +ATOM 536 O GLN A 37 42.637 7.325 -16.368 1.00 16.25 O +ATOM 537 CB GLN A 37 44.134 9.471 -14.712 1.00 15.49 C +ATOM 538 CG GLN A 37 44.341 10.662 -15.642 1.00 17.74 C +ATOM 539 CD GLN A 37 45.847 10.881 -15.762 1.00 21.79 C +ATOM 540 OE1 GLN A 37 46.607 9.944 -16.309 1.00 26.08 O +ATOM 541 NE2 GLN A 37 46.418 11.857 -15.278 1.00 22.44 N +ATOM 542 H GLN A 37 43.395 7.068 -13.819 1.00 14.45 H +ATOM 543 HA GLN A 37 42.052 9.698 -14.219 1.00 15.04 H +ATOM 544 HB3 GLN A 37 44.807 8.666 -15.006 1.00 15.49 H +ATOM 545 HB2 GLN A 37 44.513 9.721 -13.721 1.00 15.49 H +ATOM 546 HG3 GLN A 37 43.879 11.548 -15.205 1.00 17.74 H +ATOM 547 HG2 GLN A 37 43.929 10.431 -16.624 1.00 17.74 H +ATOM 548 HE22 GLN A 37 47.417 11.961 -15.382 1.00 22.44 H +ATOM 549 HE21 GLN A 37 45.888 12.555 -14.776 1.00 22.44 H +ATOM 550 N GLN A 38 41.428 9.184 -16.654 1.00 14.65 N +ATOM 551 CA GLN A 38 41.033 8.822 -17.996 1.00 16.47 C +ATOM 552 C GLN A 38 41.270 10.038 -18.876 1.00 18.72 C +ATOM 553 O GLN A 38 40.699 11.112 -18.645 1.00 16.72 O +ATOM 554 CB GLN A 38 39.577 8.441 -18.054 1.00 15.88 C +ATOM 555 CG GLN A 38 39.219 7.945 -19.456 1.00 16.45 C +ATOM 556 CD GLN A 38 37.801 7.411 -19.533 1.00 21.22 C +ATOM 557 OE1 GLN A 38 36.888 7.927 -18.870 1.00 23.12 O +ATOM 558 NE2 GLN A 38 37.579 6.368 -20.314 1.00 18.15 N +ATOM 559 H GLN A 38 41.063 10.038 -16.258 1.00 14.65 H +ATOM 560 HA GLN A 38 41.644 7.990 -18.347 1.00 16.47 H +ATOM 561 HB3 GLN A 38 38.965 9.309 -17.808 1.00 15.88 H +ATOM 562 HB2 GLN A 38 39.379 7.652 -17.328 1.00 15.88 H +ATOM 563 HG3 GLN A 38 39.918 7.163 -19.753 1.00 16.45 H +ATOM 564 HG2 GLN A 38 39.339 8.760 -20.170 1.00 16.45 H +ATOM 565 HE22 GLN A 38 36.648 5.984 -20.391 1.00 18.15 H +ATOM 566 HE21 GLN A 38 38.340 5.955 -20.833 1.00 18.15 H +ATOM 567 N LYS A 39 42.199 9.897 -19.810 1.00 23.27 N +ATOM 568 CA LYS A 39 42.503 10.916 -20.821 1.00 28.56 C +ATOM 569 C LYS A 39 41.472 10.831 -21.918 1.00 30.02 C +ATOM 570 O LYS A 39 40.882 9.756 -22.129 1.00 28.19 O +ATOM 571 CB LYS A 39 43.840 10.690 -21.509 1.00 31.26 C +ATOM 572 CG LYS A 39 45.078 10.698 -20.659 1.00 34.02 C +ATOM 573 CD LYS A 39 45.328 12.135 -20.276 1.00 38.36 C +ATOM 574 CE LYS A 39 46.537 12.186 -19.392 1.00 41.63 C +ATOM 575 NZ LYS A 39 47.777 12.058 -20.130 1.00 43.61 N +ATOM 576 H LYS A 39 42.746 9.049 -19.854 1.00 23.27 H +ATOM 577 HA LYS A 39 42.482 11.907 -20.367 1.00 28.56 H +ATOM 578 HB3 LYS A 39 43.955 11.416 -22.314 1.00 31.26 H +ATOM 579 HB2 LYS A 39 43.799 9.757 -22.072 1.00 31.26 H +ATOM 580 HG3 LYS A 39 45.921 10.327 -21.242 1.00 34.02 H +ATOM 581 HG2 LYS A 39 44.904 10.108 -19.759 1.00 34.02 H +ATOM 582 HD3 LYS A 39 44.465 12.521 -19.734 1.00 38.36 H +ATOM 583 HD2 LYS A 39 45.511 12.724 -21.175 1.00 38.36 H +ATOM 584 HE3 LYS A 39 46.475 11.392 -18.647 1.00 41.63 H +ATOM 585 HE2 LYS A 39 46.541 13.124 -18.837 1.00 41.63 H +ATOM 586 HZ1 LYS A 39 48.530 12.472 -19.599 1.00 43.61 H +ATOM 587 HZ2 LYS A 39 47.976 11.081 -20.289 1.00 43.61 H +ATOM 588 HZ3 LYS A 39 47.691 12.532 -21.018 1.00 43.61 H +ATOM 589 N GLN A 40 41.254 11.949 -22.612 1.00 34.74 N +ATOM 590 CA GLN A 40 40.332 11.995 -23.757 1.00 42.86 C +ATOM 591 C GLN A 40 40.583 10.827 -24.715 1.00 41.15 C +ATOM 592 O GLN A 40 41.697 10.625 -25.218 1.00 41.37 O +ATOM 593 CB GLN A 40 40.486 13.272 -24.592 1.00 49.17 C +ATOM 594 CG GLN A 40 39.988 14.591 -23.996 1.00 58.66 C +ATOM 595 CD GLN A 40 40.699 15.818 -24.574 1.00 62.44 C +ATOM 596 OE1 GLN A 40 40.508 16.246 -25.720 1.00 63.13 O +ATOM 597 NE2 GLN A 40 41.609 16.409 -23.814 1.00 64.32 N +ATOM 598 H GLN A 40 41.730 12.803 -22.357 1.00 34.74 H +ATOM 599 HA GLN A 40 39.308 11.936 -23.388 1.00 42.86 H +ATOM 600 HB3 GLN A 40 40.018 13.121 -25.565 1.00 49.17 H +ATOM 601 HB2 GLN A 40 41.530 13.384 -24.883 1.00 49.17 H +ATOM 602 HG3 GLN A 40 40.120 14.572 -22.914 1.00 58.66 H +ATOM 603 HG2 GLN A 40 38.915 14.682 -24.164 1.00 58.66 H +ATOM 604 HE22 GLN A 40 42.102 17.221 -24.156 1.00 64.32 H +ATOM 605 HE21 GLN A 40 41.810 16.047 -22.893 1.00 64.32 H +ATOM 606 N GLY A 41 39.529 10.013 -24.833 1.00 40.07 N +ATOM 607 CA GLY A 41 39.497 8.856 -25.712 1.00 37.47 C +ATOM 608 C GLY A 41 40.409 7.699 -25.299 1.00 37.20 C +ATOM 609 O GLY A 41 40.790 6.912 -26.171 1.00 38.47 O +ATOM 610 H GLY A 41 38.693 10.187 -24.293 1.00 40.07 H +ATOM 611 HA3 GLY A 41 39.746 9.167 -26.726 1.00 37.47 H +ATOM 612 HA2 GLY A 41 38.472 8.495 -25.795 1.00 37.47 H +ATOM 613 N LYS A 42 40.797 7.525 -24.035 1.00 33.21 N +ATOM 614 CA LYS A 42 41.679 6.434 -23.663 1.00 30.07 C +ATOM 615 C LYS A 42 40.976 5.643 -22.590 1.00 25.13 C +ATOM 616 O LYS A 42 39.945 6.077 -22.060 1.00 21.88 O +ATOM 617 CB LYS A 42 43.006 6.944 -23.089 1.00 32.92 C +ATOM 618 CG LYS A 42 43.806 7.902 -23.963 1.00 37.78 C +ATOM 619 CD LYS A 42 44.140 7.250 -25.286 1.00 42.17 C +ATOM 620 CE LYS A 42 44.930 8.213 -26.144 1.00 45.98 C +ATOM 621 NZ LYS A 42 45.584 7.458 -27.200 1.00 48.93 N +ATOM 622 H LYS A 42 40.477 8.159 -23.317 1.00 33.21 H +ATOM 623 HA LYS A 42 41.869 5.799 -24.528 1.00 30.07 H +ATOM 624 HB3 LYS A 42 43.633 6.093 -22.823 1.00 32.92 H +ATOM 625 HB2 LYS A 42 42.823 7.410 -22.121 1.00 32.92 H +ATOM 626 HG3 LYS A 42 44.728 8.177 -23.451 1.00 37.78 H +ATOM 627 HG2 LYS A 42 43.222 8.805 -24.141 1.00 37.78 H +ATOM 628 HD3 LYS A 42 43.218 6.978 -25.800 1.00 42.17 H +ATOM 629 HD2 LYS A 42 44.732 6.352 -25.109 1.00 42.17 H +ATOM 630 HE3 LYS A 42 45.684 8.710 -25.533 1.00 45.98 H +ATOM 631 HE2 LYS A 42 44.253 8.944 -26.586 1.00 45.98 H +ATOM 632 HZ1 LYS A 42 44.965 6.730 -27.527 1.00 48.93 H +ATOM 633 HZ2 LYS A 42 45.810 8.076 -27.966 1.00 48.93 H +ATOM 634 HZ3 LYS A 42 46.432 7.042 -26.842 1.00 48.93 H +ATOM 635 N SER A 43 41.541 4.477 -22.268 1.00 23.91 N +ATOM 636 CA SER A 43 41.073 3.632 -21.164 1.00 21.48 C +ATOM 637 C SER A 43 41.422 4.311 -19.840 1.00 19.20 C +ATOM 638 O SER A 43 42.410 5.061 -19.757 1.00 16.98 O +ATOM 639 CB SER A 43 41.755 2.263 -21.179 1.00 20.00 C +ATOM 640 OG SER A 43 41.567 1.654 -22.435 1.00 24.38 O +ATOM 641 H SER A 43 42.332 4.137 -22.795 1.00 23.91 H +ATOM 642 HA SER A 43 39.993 3.503 -21.235 1.00 21.48 H +ATOM 643 HB3 SER A 43 41.322 1.633 -20.402 1.00 20.00 H +ATOM 644 HB2 SER A 43 42.822 2.387 -20.991 1.00 20.00 H +ATOM 645 HG SER A 43 41.276 0.748 -22.311 1.00 24.38 H +ATOM 646 N PRO A 44 40.660 4.066 -18.763 1.00 16.63 N +ATOM 647 CA PRO A 44 41.038 4.472 -17.435 1.00 15.48 C +ATOM 648 C PRO A 44 42.398 3.854 -17.102 1.00 16.49 C +ATOM 649 O PRO A 44 42.766 2.787 -17.618 1.00 16.52 O +ATOM 650 CB PRO A 44 39.893 3.984 -16.552 1.00 15.25 C +ATOM 651 CG PRO A 44 38.722 3.988 -17.492 1.00 18.29 C +ATOM 652 CD PRO A 44 39.356 3.412 -18.765 1.00 15.30 C +ATOM 653 HA PRO A 44 41.104 5.559 -17.386 1.00 15.48 H +ATOM 654 HB3 PRO A 44 39.718 4.709 -15.757 1.00 15.25 H +ATOM 655 HB2 PRO A 44 40.095 2.961 -16.234 1.00 15.25 H +ATOM 656 HG3 PRO A 44 38.417 5.018 -17.679 1.00 18.29 H +ATOM 657 HG2 PRO A 44 37.966 3.295 -17.124 1.00 18.29 H +ATOM 658 HD2 PRO A 44 39.494 2.338 -18.641 1.00 15.30 H +ATOM 659 HD3 PRO A 44 38.788 3.749 -19.632 1.00 15.30 H +ATOM 660 N GLN A 45 43.172 4.547 -16.282 1.00 14.56 N +ATOM 661 CA GLN A 45 44.462 4.071 -15.865 1.00 19.84 C +ATOM 662 C GLN A 45 44.526 4.195 -14.343 1.00 17.02 C +ATOM 663 O GLN A 45 44.213 5.262 -13.779 1.00 15.74 O +ATOM 664 CB GLN A 45 45.510 4.941 -16.519 1.00 24.97 C +ATOM 665 CG GLN A 45 46.903 4.486 -16.236 1.00 36.97 C +ATOM 666 CD GLN A 45 47.870 5.658 -16.274 1.00 44.80 C +ATOM 667 OE1 GLN A 45 48.189 6.193 -17.345 1.00 47.37 O +ATOM 668 NE2 GLN A 45 48.338 6.103 -15.102 1.00 47.18 N +ATOM 669 H GLN A 45 42.861 5.441 -15.929 1.00 14.56 H +ATOM 670 HA GLN A 45 44.595 3.031 -16.164 1.00 19.84 H +ATOM 671 HB3 GLN A 45 45.389 5.970 -16.180 1.00 24.97 H +ATOM 672 HB2 GLN A 45 45.346 4.957 -17.597 1.00 24.97 H +ATOM 673 HG3 GLN A 45 47.201 3.746 -16.978 1.00 36.97 H +ATOM 674 HG2 GLN A 45 46.939 4.017 -15.252 1.00 36.97 H +ATOM 675 HE22 GLN A 45 48.983 6.880 -15.078 1.00 47.18 H +ATOM 676 HE21 GLN A 45 48.046 5.662 -14.241 1.00 47.18 H +ATOM 677 N LEU A 46 44.922 3.120 -13.667 1.00 13.41 N +ATOM 678 CA LEU A 46 45.080 3.146 -12.237 1.00 14.36 C +ATOM 679 C LEU A 46 46.141 4.136 -11.774 1.00 15.94 C +ATOM 680 O LEU A 46 47.288 4.147 -12.246 1.00 13.52 O +ATOM 681 CB LEU A 46 45.450 1.738 -11.722 1.00 16.88 C +ATOM 682 CG LEU A 46 45.633 1.562 -10.211 1.00 16.84 C +ATOM 683 CD1 LEU A 46 44.303 1.758 -9.495 1.00 13.36 C +ATOM 684 CD2 LEU A 46 46.184 0.177 -9.941 1.00 17.28 C +ATOM 685 H LEU A 46 45.119 2.259 -14.157 1.00 13.41 H +ATOM 686 HA LEU A 46 44.127 3.433 -11.793 1.00 14.36 H +ATOM 687 HB3 LEU A 46 46.349 1.395 -12.234 1.00 16.88 H +ATOM 688 HB2 LEU A 46 44.711 1.021 -12.079 1.00 16.88 H +ATOM 689 HG LEU A 46 46.344 2.305 -9.850 1.00 16.84 H +ATOM 690 HD11 LEU A 46 44.445 1.631 -8.422 1.00 13.36 H +ATOM 691 HD12 LEU A 46 43.927 2.761 -9.695 1.00 13.36 H +ATOM 692 HD13 LEU A 46 43.584 1.023 -9.856 1.00 13.36 H +ATOM 693 HD21 LEU A 46 46.318 0.042 -8.868 1.00 17.28 H +ATOM 694 HD22 LEU A 46 45.487 -0.572 -10.317 1.00 17.28 H +ATOM 695 HD23 LEU A 46 47.144 0.063 -10.444 1.00 17.28 H +ATOM 696 N LEU A 47 45.739 5.015 -10.858 1.00 13.43 N +ATOM 697 CA LEU A 47 46.668 5.905 -10.194 1.00 14.98 C +ATOM 698 C LEU A 47 47.054 5.522 -8.750 1.00 15.38 C +ATOM 699 O LEU A 47 48.250 5.454 -8.412 1.00 16.89 O +ATOM 700 CB LEU A 47 46.096 7.312 -10.154 1.00 14.28 C +ATOM 701 CG LEU A 47 45.757 8.053 -11.423 1.00 19.14 C +ATOM 702 CD1 LEU A 47 45.388 9.467 -11.011 1.00 21.12 C +ATOM 703 CD2 LEU A 47 46.920 8.148 -12.365 1.00 16.52 C +ATOM 704 H LEU A 47 44.762 5.074 -10.609 1.00 13.43 H +ATOM 705 HA LEU A 47 47.582 5.934 -10.786 1.00 14.98 H +ATOM 706 HB3 LEU A 47 46.746 7.939 -9.544 1.00 14.28 H +ATOM 707 HB2 LEU A 47 45.225 7.319 -9.499 1.00 14.28 H +ATOM 708 HG LEU A 47 44.912 7.576 -11.920 1.00 19.14 H +ATOM 709 HD11 LEU A 47 45.133 10.049 -11.896 1.00 21.12 H +ATOM 710 HD12 LEU A 47 44.532 9.438 -10.337 1.00 21.12 H +ATOM 711 HD13 LEU A 47 46.234 9.931 -10.504 1.00 21.12 H +ATOM 712 HD21 LEU A 47 46.619 8.691 -13.261 1.00 16.52 H +ATOM 713 HD22 LEU A 47 47.740 8.677 -11.879 1.00 16.52 H +ATOM 714 HD23 LEU A 47 47.247 7.146 -12.641 1.00 16.52 H +ATOM 715 N VAL A 48 46.037 5.261 -7.907 1.00 13.04 N +ATOM 716 CA VAL A 48 46.187 5.084 -6.466 1.00 15.22 C +ATOM 717 C VAL A 48 45.303 3.922 -6.064 1.00 11.70 C +ATOM 718 O VAL A 48 44.176 3.857 -6.554 1.00 12.69 O +ATOM 719 CB VAL A 48 45.711 6.369 -5.642 1.00 15.20 C +ATOM 720 CG1 VAL A 48 45.861 6.129 -4.151 1.00 13.90 C +ATOM 721 CG2 VAL A 48 46.532 7.598 -6.009 1.00 15.53 C +ATOM 722 H VAL A 48 45.096 5.176 -8.263 1.00 13.04 H +ATOM 723 HA VAL A 48 47.226 4.857 -6.228 1.00 15.22 H +ATOM 724 HB VAL A 48 44.662 6.564 -5.865 1.00 15.20 H +ATOM 725 HG11 VAL A 48 45.533 7.014 -3.605 1.00 13.90 H +ATOM 726 HG12 VAL A 48 45.252 5.274 -3.857 1.00 13.90 H +ATOM 727 HG13 VAL A 48 46.906 5.927 -3.918 1.00 13.90 H +ATOM 728 HG21 VAL A 48 46.183 8.454 -5.432 1.00 15.53 H +ATOM 729 HG22 VAL A 48 47.583 7.413 -5.786 1.00 15.53 H +ATOM 730 HG23 VAL A 48 46.418 7.807 -7.073 1.00 15.53 H +ATOM 731 N TYR A 49 45.763 3.030 -5.205 1.00 14.50 N +ATOM 732 CA TYR A 49 44.909 1.972 -4.669 1.00 13.53 C +ATOM 733 C TYR A 49 45.096 1.958 -3.146 1.00 14.26 C +ATOM 734 O TYR A 49 46.075 2.554 -2.632 1.00 13.06 O +ATOM 735 CB TYR A 49 45.284 0.615 -5.291 1.00 12.84 C +ATOM 736 CG TYR A 49 46.704 0.108 -5.065 1.00 16.10 C +ATOM 737 CD1 TYR A 49 47.725 0.416 -5.959 1.00 16.12 C +ATOM 738 CD2 TYR A 49 46.954 -0.690 -3.964 1.00 16.09 C +ATOM 739 CE1 TYR A 49 48.993 -0.097 -5.745 1.00 18.32 C +ATOM 740 CE2 TYR A 49 48.215 -1.188 -3.746 1.00 19.07 C +ATOM 741 CZ TYR A 49 49.223 -0.893 -4.638 1.00 21.31 C +ATOM 742 OH TYR A 49 50.483 -1.399 -4.366 1.00 24.31 O +ATOM 743 H TYR A 49 46.726 3.069 -4.903 1.00 14.50 H +ATOM 744 HA TYR A 49 43.868 2.198 -4.901 1.00 13.53 H +ATOM 745 HB3 TYR A 49 45.080 0.643 -6.361 1.00 12.84 H +ATOM 746 HB2 TYR A 49 44.576 -0.142 -4.953 1.00 12.84 H +ATOM 747 HD1 TYR A 49 47.525 1.050 -6.810 1.00 16.12 H +ATOM 748 HD2 TYR A 49 46.157 -0.923 -3.274 1.00 16.09 H +ATOM 749 HE1 TYR A 49 49.790 0.126 -6.439 1.00 18.32 H +ATOM 750 HE2 TYR A 49 48.410 -1.805 -2.881 1.00 19.07 H +ATOM 751 HH TYR A 49 51.136 -0.933 -4.894 1.00 24.31 H +ATOM 752 N TYR A 50 44.184 1.281 -2.421 1.00 11.75 N +ATOM 753 CA TYR A 50 44.110 1.219 -0.969 1.00 12.12 C +ATOM 754 C TYR A 50 44.398 2.576 -0.326 1.00 11.46 C +ATOM 755 O TYR A 50 45.288 2.754 0.521 1.00 14.44 O +ATOM 756 CB TYR A 50 45.089 0.171 -0.428 1.00 13.90 C +ATOM 757 CG TYR A 50 44.695 -0.322 0.961 1.00 13.86 C +ATOM 758 CD1 TYR A 50 43.463 -0.922 1.148 1.00 16.04 C +ATOM 759 CD2 TYR A 50 45.540 -0.119 2.030 1.00 13.55 C +ATOM 760 CE1 TYR A 50 43.061 -1.316 2.413 1.00 15.76 C +ATOM 761 CE2 TYR A 50 45.153 -0.510 3.299 1.00 18.20 C +ATOM 762 CZ TYR A 50 43.918 -1.100 3.477 1.00 18.35 C +ATOM 763 OH TYR A 50 43.540 -1.464 4.751 1.00 20.02 O +ATOM 764 H TYR A 50 43.462 0.750 -2.887 1.00 11.75 H +ATOM 765 HA TYR A 50 43.100 0.918 -0.692 1.00 12.12 H +ATOM 766 HB3 TYR A 50 46.092 0.597 -0.391 1.00 13.90 H +ATOM 767 HB2 TYR A 50 45.131 -0.675 -1.114 1.00 13.90 H +ATOM 768 HD1 TYR A 50 42.808 -1.086 0.305 1.00 16.04 H +ATOM 769 HD2 TYR A 50 46.503 0.345 1.877 1.00 13.55 H +ATOM 770 HE1 TYR A 50 42.096 -1.781 2.553 1.00 15.76 H +ATOM 771 HE2 TYR A 50 45.815 -0.353 4.138 1.00 18.20 H +ATOM 772 HH TYR A 50 44.319 -1.697 5.262 1.00 20.02 H +ATOM 773 N THR A 51 43.634 3.551 -0.810 1.00 11.83 N +ATOM 774 CA THR A 51 43.632 4.957 -0.398 1.00 14.38 C +ATOM 775 C THR A 51 44.899 5.791 -0.672 1.00 13.46 C +ATOM 776 O THR A 51 44.758 6.922 -1.138 1.00 14.48 O +ATOM 777 CB THR A 51 43.291 5.077 1.150 1.00 15.04 C +ATOM 778 OG1 THR A 51 42.053 4.401 1.395 1.00 15.78 O +ATOM 779 CG2 THR A 51 43.115 6.520 1.590 1.00 9.97 C +ATOM 780 H THR A 51 42.967 3.353 -1.542 1.00 11.83 H +ATOM 781 HA THR A 51 42.817 5.440 -0.937 1.00 14.38 H +ATOM 782 HB THR A 51 44.083 4.611 1.736 1.00 15.04 H +ATOM 783 HG1 THR A 51 42.138 3.477 1.148 1.00 15.78 H +ATOM 784 HG21 THR A 51 42.883 6.550 2.655 1.00 9.97 H +ATOM 785 HG22 THR A 51 44.036 7.072 1.403 1.00 9.97 H +ATOM 786 HG23 THR A 51 42.299 6.975 1.028 1.00 9.97 H +ATOM 787 N THR A 52 46.116 5.288 -0.505 1.00 13.99 N +ATOM 788 CA THR A 52 47.317 6.079 -0.485 1.00 14.93 C +ATOM 789 C THR A 52 48.429 5.539 -1.377 1.00 18.36 C +ATOM 790 O THR A 52 49.440 6.227 -1.599 1.00 18.54 O +ATOM 791 CB THR A 52 47.878 6.171 0.995 1.00 18.78 C +ATOM 792 OG1 THR A 52 48.136 4.817 1.405 1.00 22.45 O +ATOM 793 CG2 THR A 52 46.936 6.811 2.020 1.00 14.49 C +ATOM 794 H THR A 52 46.239 4.293 -0.382 1.00 13.99 H +ATOM 795 HA THR A 52 47.069 7.086 -0.820 1.00 14.93 H +ATOM 796 HB THR A 52 48.818 6.723 0.984 1.00 18.78 H +ATOM 797 HG1 THR A 52 48.780 4.420 0.814 1.00 22.45 H +ATOM 798 HG21 THR A 52 47.417 6.824 2.998 1.00 14.49 H +ATOM 799 HG22 THR A 52 46.706 7.832 1.715 1.00 14.49 H +ATOM 800 HG23 THR A 52 46.014 6.233 2.077 1.00 14.49 H +ATOM 801 N THR A 53 48.340 4.300 -1.859 1.00 17.51 N +ATOM 802 CA THR A 53 49.488 3.702 -2.517 1.00 21.41 C +ATOM 803 C THR A 53 49.481 4.003 -4.003 1.00 20.48 C +ATOM 804 O THR A 53 48.522 3.700 -4.729 1.00 20.33 O +ATOM 805 CB THR A 53 49.489 2.181 -2.285 1.00 21.12 C +ATOM 806 OG1 THR A 53 49.285 1.943 -0.898 1.00 24.75 O +ATOM 807 CG2 THR A 53 50.810 1.564 -2.701 1.00 22.51 C +ATOM 808 H THR A 53 47.478 3.783 -1.766 1.00 17.51 H +ATOM 809 HA THR A 53 50.395 4.121 -2.082 1.00 21.41 H +ATOM 810 HB THR A 53 48.679 1.726 -2.855 1.00 21.12 H +ATOM 811 HG1 THR A 53 49.257 0.997 -0.736 1.00 24.75 H +ATOM 812 HG21 THR A 53 50.781 0.489 -2.525 1.00 22.51 H +ATOM 813 HG22 THR A 53 50.983 1.754 -3.760 1.00 22.51 H +ATOM 814 HG23 THR A 53 51.618 2.005 -2.117 1.00 22.51 H +ATOM 815 N LEU A 54 50.565 4.641 -4.426 1.00 20.21 N +ATOM 816 CA LEU A 54 50.749 4.961 -5.828 1.00 18.78 C +ATOM 817 C LEU A 54 51.016 3.720 -6.649 1.00 18.12 C +ATOM 818 O LEU A 54 51.720 2.783 -6.237 1.00 17.10 O +ATOM 819 CB LEU A 54 51.899 5.926 -5.966 1.00 20.24 C +ATOM 820 CG LEU A 54 51.594 7.413 -6.064 1.00 22.05 C +ATOM 821 CD1 LEU A 54 50.676 7.896 -4.967 1.00 25.64 C +ATOM 822 CD2 LEU A 54 52.901 8.132 -5.943 1.00 23.33 C +ATOM 823 H LEU A 54 51.280 4.913 -3.767 1.00 20.21 H +ATOM 824 HA LEU A 54 49.843 5.440 -6.200 1.00 18.78 H +ATOM 825 HB3 LEU A 54 52.511 5.631 -6.818 1.00 20.24 H +ATOM 826 HB2 LEU A 54 52.603 5.760 -5.151 1.00 20.24 H +ATOM 827 HG LEU A 54 51.147 7.630 -7.034 1.00 22.05 H +ATOM 828 HD11 LEU A 54 50.494 8.964 -5.089 1.00 25.64 H +ATOM 829 HD12 LEU A 54 49.729 7.358 -5.022 1.00 25.64 H +ATOM 830 HD13 LEU A 54 51.141 7.715 -3.998 1.00 25.64 H +ATOM 831 HD21 LEU A 54 52.732 9.207 -6.008 1.00 23.33 H +ATOM 832 HD22 LEU A 54 53.360 7.894 -4.983 1.00 23.33 H +ATOM 833 HD23 LEU A 54 53.564 7.820 -6.750 1.00 23.33 H +ATOM 834 N ALA A 55 50.381 3.676 -7.800 1.00 21.22 N +ATOM 835 CA ALA A 55 50.622 2.569 -8.705 1.00 25.35 C +ATOM 836 C ALA A 55 52.008 2.774 -9.322 1.00 26.38 C +ATOM 837 O ALA A 55 52.571 3.879 -9.324 1.00 23.35 O +ATOM 838 CB ALA A 55 49.598 2.561 -9.824 1.00 24.22 C +ATOM 839 H ALA A 55 49.732 4.409 -8.047 1.00 21.22 H +ATOM 840 HA ALA A 55 50.590 1.625 -8.160 1.00 25.35 H +ATOM 841 HB1 ALA A 55 49.796 1.723 -10.492 1.00 24.22 H +ATOM 842 HB2 ALA A 55 48.598 2.460 -9.402 1.00 24.22 H +ATOM 843 HB3 ALA A 55 49.663 3.494 -10.383 1.00 24.22 H +ATOM 844 N ASP A 56 52.596 1.709 -9.855 1.00 31.28 N +ATOM 845 CA ASP A 56 53.896 1.798 -10.495 1.00 34.34 C +ATOM 846 C ASP A 56 53.881 2.765 -11.649 1.00 32.17 C +ATOM 847 O ASP A 56 52.988 2.783 -12.497 1.00 32.66 O +ATOM 848 CB ASP A 56 54.354 0.462 -11.047 1.00 40.31 C +ATOM 849 CG ASP A 56 54.509 -0.610 -9.987 1.00 44.53 C +ATOM 850 OD1 ASP A 56 55.154 -0.370 -8.962 1.00 45.66 O +ATOM 851 OD2 ASP A 56 53.957 -1.689 -10.206 1.00 50.20 O +ATOM 852 H ASP A 56 52.138 0.809 -9.821 1.00 31.28 H +ATOM 853 HA ASP A 56 54.625 2.141 -9.761 1.00 34.34 H +ATOM 854 HB3 ASP A 56 55.301 0.592 -11.571 1.00 40.31 H +ATOM 855 HB2 ASP A 56 53.648 0.122 -11.804 1.00 40.31 H +ATOM 856 N GLY A 57 54.841 3.664 -11.546 1.00 33.01 N +ATOM 857 CA GLY A 57 55.022 4.636 -12.594 1.00 32.92 C +ATOM 858 C GLY A 57 54.224 5.897 -12.358 1.00 31.87 C +ATOM 859 O GLY A 57 54.456 6.832 -13.118 1.00 36.41 O +ATOM 860 H GLY A 57 55.444 3.668 -10.736 1.00 33.01 H +ATOM 861 HA3 GLY A 57 54.732 4.197 -13.549 1.00 32.92 H +ATOM 862 HA2 GLY A 57 56.080 4.887 -12.677 1.00 32.92 H +ATOM 863 N VAL A 58 53.322 6.024 -11.373 1.00 29.73 N +ATOM 864 CA VAL A 58 52.590 7.277 -11.191 1.00 26.19 C +ATOM 865 C VAL A 58 53.529 8.268 -10.503 1.00 26.20 C +ATOM 866 O VAL A 58 54.196 7.909 -9.527 1.00 28.24 O +ATOM 867 CB VAL A 58 51.322 7.027 -10.341 1.00 24.21 C +ATOM 868 CG1 VAL A 58 50.587 8.323 -10.026 1.00 21.05 C +ATOM 869 CG2 VAL A 58 50.441 6.071 -11.110 1.00 22.34 C +ATOM 870 H VAL A 58 53.143 5.250 -10.749 1.00 29.73 H +ATOM 871 HA VAL A 58 52.300 7.671 -12.165 1.00 26.19 H +ATOM 872 HB VAL A 58 51.616 6.555 -9.404 1.00 24.21 H +ATOM 873 HG11 VAL A 58 49.703 8.104 -9.428 1.00 21.05 H +ATOM 874 HG12 VAL A 58 51.246 8.989 -9.469 1.00 21.05 H +ATOM 875 HG13 VAL A 58 50.285 8.805 -10.956 1.00 21.05 H +ATOM 876 HG21 VAL A 58 49.535 5.872 -10.538 1.00 22.34 H +ATOM 877 HG22 VAL A 58 50.175 6.514 -12.070 1.00 22.34 H +ATOM 878 HG23 VAL A 58 50.977 5.137 -11.278 1.00 22.34 H +ATOM 879 N PRO A 59 53.691 9.511 -10.969 1.00 26.41 N +ATOM 880 CA PRO A 59 54.537 10.507 -10.317 1.00 25.68 C +ATOM 881 C PRO A 59 54.057 10.883 -8.929 1.00 25.48 C +ATOM 882 O PRO A 59 52.854 10.972 -8.664 1.00 25.36 O +ATOM 883 CB PRO A 59 54.543 11.657 -11.295 1.00 27.13 C +ATOM 884 CG PRO A 59 53.234 11.513 -12.036 1.00 26.04 C +ATOM 885 CD PRO A 59 53.135 10.006 -12.223 1.00 26.42 C +ATOM 886 HA PRO A 59 55.549 10.109 -10.240 1.00 25.68 H +ATOM 887 HB3 PRO A 59 55.369 11.531 -11.995 1.00 27.13 H +ATOM 888 HB2 PRO A 59 54.544 12.598 -10.745 1.00 27.13 H +ATOM 889 HG3 PRO A 59 53.320 11.991 -13.012 1.00 26.04 H +ATOM 890 HG2 PRO A 59 52.420 11.849 -11.394 1.00 26.04 H +ATOM 891 HD2 PRO A 59 52.085 9.721 -12.286 1.00 26.42 H +ATOM 892 HD3 PRO A 59 53.783 9.704 -13.046 1.00 26.42 H +ATOM 893 N SER A 60 55.000 11.252 -8.078 1.00 25.05 N +ATOM 894 CA SER A 60 54.732 11.524 -6.683 1.00 29.16 C +ATOM 895 C SER A 60 53.931 12.776 -6.429 1.00 28.02 C +ATOM 896 O SER A 60 53.564 13.050 -5.283 1.00 29.44 O +ATOM 897 CB SER A 60 56.033 11.634 -5.935 1.00 32.00 C +ATOM 898 OG SER A 60 56.889 12.562 -6.605 1.00 38.54 O +ATOM 899 H SER A 60 55.954 11.354 -8.394 1.00 25.05 H +ATOM 900 HA SER A 60 54.178 10.679 -6.274 1.00 29.16 H +ATOM 901 HB3 SER A 60 56.515 10.657 -5.899 1.00 32.00 H +ATOM 902 HB2 SER A 60 55.840 11.985 -4.921 1.00 32.00 H +ATOM 903 HG SER A 60 57.425 13.028 -5.959 1.00 38.54 H +ATOM 904 N ARG A 61 53.664 13.582 -7.461 1.00 25.65 N +ATOM 905 CA ARG A 61 52.830 14.741 -7.245 1.00 25.42 C +ATOM 906 C ARG A 61 51.379 14.332 -6.951 1.00 24.58 C +ATOM 907 O ARG A 61 50.608 15.184 -6.518 1.00 24.96 O +ATOM 908 CB ARG A 61 52.933 15.671 -8.478 1.00 26.13 C +ATOM 909 CG ARG A 61 52.361 15.245 -9.812 1.00 25.20 C +ATOM 910 CD ARG A 61 52.591 16.347 -10.844 1.00 23.24 C +ATOM 911 NE ARG A 61 52.044 15.872 -12.099 1.00 22.46 N +ATOM 912 CZ ARG A 61 52.795 15.182 -12.949 1.00 22.97 C +ATOM 913 NH1 ARG A 61 54.106 15.046 -12.763 1.00 25.31 N +ATOM 914 NH2 ARG A 61 52.273 14.691 -14.055 1.00 21.85 N +ATOM 915 H ARG A 61 54.044 13.376 -8.374 1.00 25.65 H +ATOM 916 HA ARG A 61 53.214 15.280 -6.379 1.00 25.42 H +ATOM 917 HB3 ARG A 61 53.975 15.959 -8.617 1.00 26.13 H +ATOM 918 HB2 ARG A 61 52.529 16.649 -8.217 1.00 26.13 H +ATOM 919 HG3 ARG A 61 51.291 15.063 -9.707 1.00 25.20 H +ATOM 920 HG2 ARG A 61 52.853 14.330 -10.142 1.00 25.20 H +ATOM 921 HD3 ARG A 61 53.661 16.520 -10.957 1.00 23.24 H +ATOM 922 HD2 ARG A 61 52.062 17.249 -10.536 1.00 23.24 H +ATOM 923 HE ARG A 61 51.080 16.071 -12.324 1.00 22.46 H +ATOM 924 HH12 ARG A 61 54.657 14.516 -13.423 1.00 25.31 H +ATOM 925 HH11 ARG A 61 54.549 15.472 -11.962 1.00 25.31 H +ATOM 926 HH22 ARG A 61 52.851 14.167 -14.697 1.00 21.85 H +ATOM 927 HH21 ARG A 61 51.295 14.839 -14.261 1.00 21.85 H +ATOM 928 N PHE A 62 50.960 13.080 -7.189 1.00 24.24 N +ATOM 929 CA PHE A 62 49.635 12.593 -6.814 1.00 24.53 C +ATOM 930 C PHE A 62 49.649 12.048 -5.394 1.00 22.86 C +ATOM 931 O PHE A 62 50.552 11.269 -5.053 1.00 21.06 O +ATOM 932 CB PHE A 62 49.175 11.466 -7.738 1.00 22.18 C +ATOM 933 CG PHE A 62 48.879 11.940 -9.150 1.00 23.56 C +ATOM 934 CD1 PHE A 62 49.888 11.973 -10.103 1.00 23.95 C +ATOM 935 CD2 PHE A 62 47.602 12.340 -9.485 1.00 22.50 C +ATOM 936 CE1 PHE A 62 49.615 12.407 -11.389 1.00 23.49 C +ATOM 937 CE2 PHE A 62 47.333 12.773 -10.779 1.00 23.69 C +ATOM 938 CZ PHE A 62 48.336 12.807 -11.732 1.00 23.75 C +ATOM 939 H PHE A 62 51.572 12.422 -7.649 1.00 24.24 H +ATOM 940 HA PHE A 62 48.923 13.416 -6.873 1.00 24.53 H +ATOM 941 HB3 PHE A 62 48.285 10.996 -7.320 1.00 22.18 H +ATOM 942 HB2 PHE A 62 49.939 10.689 -7.770 1.00 22.18 H +ATOM 943 HD1 PHE A 62 50.888 11.660 -9.842 1.00 23.95 H +ATOM 944 HD2 PHE A 62 46.817 12.316 -8.744 1.00 22.50 H +ATOM 945 HE1 PHE A 62 50.402 12.434 -12.128 1.00 23.49 H +ATOM 946 HE2 PHE A 62 46.335 13.086 -11.047 1.00 23.69 H +ATOM 947 HZ PHE A 62 48.126 13.142 -12.737 1.00 23.75 H +ATOM 948 N SER A 63 48.756 12.467 -4.500 1.00 20.00 N +ATOM 949 CA SER A 63 48.712 11.801 -3.214 1.00 21.99 C +ATOM 950 C SER A 63 47.282 11.556 -2.770 1.00 20.98 C +ATOM 951 O SER A 63 46.380 12.370 -3.008 1.00 21.23 O +ATOM 952 CB SER A 63 49.434 12.627 -2.159 1.00 22.73 C +ATOM 953 OG SER A 63 48.798 13.862 -1.914 1.00 24.64 O +ATOM 954 H SER A 63 48.133 13.229 -4.727 1.00 20.00 H +ATOM 955 HA SER A 63 49.216 10.839 -3.305 1.00 21.99 H +ATOM 956 HB3 SER A 63 50.461 12.805 -2.478 1.00 22.73 H +ATOM 957 HB2 SER A 63 49.492 12.059 -1.231 1.00 22.73 H +ATOM 958 HG SER A 63 47.902 13.706 -1.606 1.00 24.64 H +ATOM 959 N GLY A 64 47.033 10.412 -2.172 1.00 19.61 N +ATOM 960 CA GLY A 64 45.697 10.112 -1.714 1.00 20.62 C +ATOM 961 C GLY A 64 45.684 10.082 -0.202 1.00 16.43 C +ATOM 962 O GLY A 64 46.710 9.777 0.409 1.00 15.66 O +ATOM 963 H GLY A 64 47.776 9.743 -2.033 1.00 19.61 H +ATOM 964 HA3 GLY A 64 45.391 9.139 -2.099 1.00 20.62 H +ATOM 965 HA2 GLY A 64 45.011 10.881 -2.068 1.00 20.62 H +ATOM 966 N SER A 65 44.548 10.405 0.390 1.00 17.93 N +ATOM 967 CA SER A 65 44.385 10.340 1.829 1.00 17.39 C +ATOM 968 C SER A 65 42.905 10.031 2.109 1.00 18.81 C +ATOM 969 O SER A 65 42.085 9.995 1.175 1.00 15.83 O +ATOM 970 CB SER A 65 44.820 11.684 2.432 1.00 18.88 C +ATOM 971 OG SER A 65 43.880 12.693 2.064 1.00 23.15 O +ATOM 972 H SER A 65 43.759 10.709 -0.163 1.00 17.93 H +ATOM 973 HA SER A 65 45.007 9.541 2.231 1.00 17.39 H +ATOM 974 HB3 SER A 65 45.806 11.950 2.052 1.00 18.88 H +ATOM 975 HB2 SER A 65 44.856 11.600 3.518 1.00 18.88 H +ATOM 976 HG SER A 65 43.011 12.458 2.397 1.00 23.15 H +ATOM 977 N GLY A 66 42.539 9.763 3.368 1.00 20.23 N +ATOM 978 CA GLY A 66 41.181 9.458 3.760 1.00 22.49 C +ATOM 979 C GLY A 66 41.152 8.249 4.685 1.00 28.22 C +ATOM 980 O GLY A 66 42.145 7.512 4.854 1.00 28.22 O +ATOM 981 H GLY A 66 43.228 9.767 4.106 1.00 20.23 H +ATOM 982 HA3 GLY A 66 40.585 9.250 2.872 1.00 22.49 H +ATOM 983 HA2 GLY A 66 40.749 10.318 4.273 1.00 22.49 H +ATOM 984 N SER A 67 39.996 8.053 5.314 1.00 30.16 N +ATOM 985 CA SER A 67 39.734 6.943 6.229 1.00 30.07 C +ATOM 986 C SER A 67 38.235 6.846 6.355 1.00 29.63 C +ATOM 987 O SER A 67 37.540 7.851 6.124 1.00 29.00 O +ATOM 988 CB SER A 67 40.234 7.181 7.652 1.00 32.93 C +ATOM 989 OG SER A 67 41.638 7.348 7.764 1.00 41.97 O +ATOM 990 H SER A 67 39.229 8.694 5.172 1.00 30.16 H +ATOM 991 HA SER A 67 40.144 6.015 5.831 1.00 30.07 H +ATOM 992 HB3 SER A 67 39.917 6.355 8.289 1.00 32.93 H +ATOM 993 HB2 SER A 67 39.732 8.054 8.070 1.00 32.93 H +ATOM 994 HG SER A 67 41.913 8.105 7.242 1.00 41.97 H +ATOM 995 N GLY A 68 37.727 5.682 6.756 1.00 28.45 N +ATOM 996 CA GLY A 68 36.305 5.548 7.014 1.00 27.09 C +ATOM 997 C GLY A 68 35.470 5.845 5.789 1.00 24.24 C +ATOM 998 O GLY A 68 35.368 4.982 4.904 1.00 19.45 O +ATOM 999 H GLY A 68 38.332 4.884 6.883 1.00 28.45 H +ATOM 1000 HA3 GLY A 68 36.018 6.223 7.821 1.00 27.09 H +ATOM 1001 HA2 GLY A 68 36.093 4.536 7.360 1.00 27.09 H +ATOM 1002 N THR A 69 34.939 7.075 5.731 1.00 23.38 N +ATOM 1003 CA THR A 69 34.056 7.478 4.630 1.00 21.76 C +ATOM 1004 C THR A 69 34.433 8.720 3.827 1.00 20.29 C +ATOM 1005 O THR A 69 33.772 8.922 2.815 1.00 18.12 O +ATOM 1006 CB THR A 69 32.598 7.655 5.147 1.00 23.20 C +ATOM 1007 OG1 THR A 69 32.662 8.632 6.178 1.00 30.93 O +ATOM 1008 CG2 THR A 69 31.992 6.392 5.738 1.00 19.83 C +ATOM 1009 H THR A 69 35.144 7.748 6.456 1.00 23.38 H +ATOM 1010 HA THR A 69 34.037 6.646 3.926 1.00 21.76 H +ATOM 1011 HB THR A 69 31.965 8.019 4.338 1.00 23.20 H +ATOM 1012 HG1 THR A 69 31.783 8.780 6.534 1.00 30.93 H +ATOM 1013 HG21 THR A 69 30.976 6.599 6.075 1.00 19.83 H +ATOM 1014 HG22 THR A 69 31.971 5.609 4.980 1.00 19.83 H +ATOM 1015 HG23 THR A 69 32.594 6.061 6.584 1.00 19.83 H +ATOM 1016 N GLN A 70 35.382 9.622 4.141 1.00 24.85 N +ATOM 1017 CA GLN A 70 35.732 10.690 3.200 1.00 28.23 C +ATOM 1018 C GLN A 70 37.178 10.440 2.735 1.00 25.17 C +ATOM 1019 O GLN A 70 38.049 9.955 3.488 1.00 23.71 O +ATOM 1020 CB GLN A 70 35.589 12.073 3.873 1.00 34.15 C +ATOM 1021 CG GLN A 70 35.479 13.217 2.843 1.00 41.90 C +ATOM 1022 CD GLN A 70 34.252 14.143 2.943 1.00 46.67 C +ATOM 1023 OE1 GLN A 70 33.148 13.820 2.504 1.00 47.96 O +ATOM 1024 NE2 GLN A 70 34.303 15.342 3.513 1.00 49.29 N +ATOM 1025 H GLN A 70 35.858 9.565 5.030 1.00 24.85 H +ATOM 1026 HA GLN A 70 35.066 10.641 2.339 1.00 28.23 H +ATOM 1027 HB3 GLN A 70 36.447 12.251 4.522 1.00 34.15 H +ATOM 1028 HB2 GLN A 70 34.706 12.075 4.513 1.00 34.15 H +ATOM 1029 HG3 GLN A 70 35.532 12.800 1.837 1.00 41.90 H +ATOM 1030 HG2 GLN A 70 36.386 13.820 2.879 1.00 41.90 H +ATOM 1031 HE22 GLN A 70 33.473 15.916 3.556 1.00 49.29 H +ATOM 1032 HE21 GLN A 70 35.172 15.679 3.903 1.00 49.29 H +ATOM 1033 N TYR A 71 37.387 10.587 1.427 1.00 20.47 N +ATOM 1034 CA TYR A 71 38.677 10.307 0.810 1.00 20.10 C +ATOM 1035 C TYR A 71 39.035 11.419 -0.177 1.00 19.88 C +ATOM 1036 O TYR A 71 38.129 11.992 -0.787 1.00 21.04 O +ATOM 1037 CB TYR A 71 38.593 8.935 0.094 1.00 17.92 C +ATOM 1038 CG TYR A 71 38.367 7.738 1.034 1.00 18.91 C +ATOM 1039 CD1 TYR A 71 37.096 7.388 1.465 1.00 15.20 C +ATOM 1040 CD2 TYR A 71 39.465 7.030 1.509 1.00 17.78 C +ATOM 1041 CE1 TYR A 71 36.945 6.338 2.365 1.00 14.87 C +ATOM 1042 CE2 TYR A 71 39.309 5.985 2.400 1.00 16.85 C +ATOM 1043 CZ TYR A 71 38.047 5.652 2.825 1.00 14.47 C +ATOM 1044 OH TYR A 71 37.909 4.606 3.715 1.00 13.37 O +ATOM 1045 H TYR A 71 36.637 10.902 0.828 1.00 20.47 H +ATOM 1046 HA TYR A 71 39.441 10.259 1.586 1.00 20.10 H +ATOM 1047 HB3 TYR A 71 39.503 8.773 -0.484 1.00 17.92 H +ATOM 1048 HB2 TYR A 71 37.798 8.964 -0.651 1.00 17.92 H +ATOM 1049 HD1 TYR A 71 36.235 7.929 1.102 1.00 15.20 H +ATOM 1050 HD2 TYR A 71 40.460 7.294 1.182 1.00 17.78 H +ATOM 1051 HE1 TYR A 71 35.960 6.057 2.707 1.00 14.87 H +ATOM 1052 HE2 TYR A 71 40.174 5.442 2.753 1.00 16.85 H +ATOM 1053 HH TYR A 71 37.060 4.672 4.158 1.00 13.37 H +ATOM 1054 N SER A 72 40.316 11.757 -0.355 1.00 18.65 N +ATOM 1055 CA SER A 72 40.789 12.799 -1.277 1.00 20.16 C +ATOM 1056 C SER A 72 41.982 12.393 -2.136 1.00 17.13 C +ATOM 1057 O SER A 72 42.869 11.635 -1.709 1.00 15.08 O +ATOM 1058 CB SER A 72 41.257 14.031 -0.541 1.00 18.85 C +ATOM 1059 OG SER A 72 40.221 14.371 0.325 1.00 28.48 O +ATOM 1060 H SER A 72 41.040 11.283 0.165 1.00 18.65 H +ATOM 1061 HA SER A 72 39.967 13.079 -1.935 1.00 20.16 H +ATOM 1062 HB3 SER A 72 41.413 14.841 -1.254 1.00 18.85 H +ATOM 1063 HB2 SER A 72 42.148 13.790 0.038 1.00 18.85 H +ATOM 1064 HG SER A 72 40.058 13.644 0.931 1.00 28.48 H +ATOM 1065 N LEU A 73 41.992 12.942 -3.345 1.00 15.31 N +ATOM 1066 CA LEU A 73 43.145 12.834 -4.211 1.00 15.05 C +ATOM 1067 C LEU A 73 43.669 14.253 -4.315 1.00 16.36 C +ATOM 1068 O LEU A 73 42.879 15.151 -4.651 1.00 16.33 O +ATOM 1069 CB LEU A 73 42.752 12.328 -5.606 1.00 16.54 C +ATOM 1070 CG LEU A 73 43.846 12.135 -6.680 1.00 19.81 C +ATOM 1071 CD1 LEU A 73 44.737 10.951 -6.355 1.00 19.97 C +ATOM 1072 CD2 LEU A 73 43.177 11.911 -8.010 1.00 17.25 C +ATOM 1073 H LEU A 73 41.183 13.448 -3.677 1.00 15.31 H +ATOM 1074 HA LEU A 73 43.896 12.182 -3.766 1.00 15.05 H +ATOM 1075 HB3 LEU A 73 41.969 12.970 -6.009 1.00 16.54 H +ATOM 1076 HB2 LEU A 73 42.190 11.400 -5.502 1.00 16.54 H +ATOM 1077 HG LEU A 73 44.456 13.037 -6.734 1.00 19.81 H +ATOM 1078 HD11 LEU A 73 45.496 10.843 -7.130 1.00 19.97 H +ATOM 1079 HD12 LEU A 73 45.222 11.114 -5.393 1.00 19.97 H +ATOM 1080 HD13 LEU A 73 44.134 10.044 -6.308 1.00 19.97 H +ATOM 1081 HD21 LEU A 73 43.936 11.773 -8.780 1.00 17.25 H +ATOM 1082 HD22 LEU A 73 42.549 11.022 -7.956 1.00 17.25 H +ATOM 1083 HD23 LEU A 73 42.562 12.776 -8.258 1.00 17.25 H +ATOM 1084 N LYS A 74 44.944 14.507 -4.052 1.00 18.46 N +ATOM 1085 CA LYS A 74 45.509 15.841 -4.205 1.00 21.24 C +ATOM 1086 C LYS A 74 46.557 15.747 -5.321 1.00 20.16 C +ATOM 1087 O LYS A 74 47.283 14.753 -5.448 1.00 15.72 O +ATOM 1088 CB LYS A 74 46.155 16.284 -2.907 1.00 23.35 C +ATOM 1089 CG LYS A 74 46.435 17.788 -2.961 1.00 32.39 C +ATOM 1090 CD LYS A 74 47.103 18.382 -1.724 1.00 36.22 C +ATOM 1091 CE LYS A 74 48.414 17.632 -1.468 1.00 43.62 C +ATOM 1092 NZ LYS A 74 49.353 18.358 -0.626 1.00 46.47 N +ATOM 1093 H LYS A 74 45.552 13.765 -3.736 1.00 18.46 H +ATOM 1094 HA LYS A 74 44.727 16.545 -4.489 1.00 21.24 H +ATOM 1095 HB3 LYS A 74 47.092 15.745 -2.765 1.00 23.35 H +ATOM 1096 HB2 LYS A 74 45.484 16.069 -2.076 1.00 23.35 H +ATOM 1097 HG3 LYS A 74 45.505 18.320 -3.158 1.00 32.39 H +ATOM 1098 HG2 LYS A 74 47.042 18.010 -3.839 1.00 32.39 H +ATOM 1099 HD3 LYS A 74 46.444 18.265 -0.864 1.00 36.22 H +ATOM 1100 HD2 LYS A 74 47.316 19.437 -1.898 1.00 36.22 H +ATOM 1101 HE3 LYS A 74 48.889 17.398 -2.421 1.00 43.62 H +ATOM 1102 HE2 LYS A 74 48.195 16.665 -1.015 1.00 43.62 H +ATOM 1103 HZ1 LYS A 74 48.930 18.537 0.274 1.00 46.47 H +ATOM 1104 HZ2 LYS A 74 50.190 17.806 -0.501 1.00 46.47 H +ATOM 1105 HZ3 LYS A 74 49.592 19.235 -1.066 1.00 46.47 H +ATOM 1106 N ILE A 75 46.615 16.753 -6.192 1.00 21.74 N +ATOM 1107 CA ILE A 75 47.587 16.777 -7.284 1.00 21.75 C +ATOM 1108 C ILE A 75 48.331 18.073 -7.058 1.00 20.37 C +ATOM 1109 O ILE A 75 47.741 19.156 -7.133 1.00 20.19 O +ATOM 1110 CB ILE A 75 46.924 16.816 -8.684 1.00 21.33 C +ATOM 1111 CG1 ILE A 75 45.858 15.729 -8.844 1.00 21.60 C +ATOM 1112 CG2 ILE A 75 48.024 16.572 -9.723 1.00 23.20 C +ATOM 1113 CD1 ILE A 75 44.995 15.877 -10.092 1.00 21.63 C +ATOM 1114 H ILE A 75 45.975 17.530 -6.109 1.00 21.74 H +ATOM 1115 HA ILE A 75 48.267 15.929 -7.208 1.00 21.75 H +ATOM 1116 HB ILE A 75 46.475 17.796 -8.849 1.00 21.33 H +ATOM 1117 HG13 ILE A 75 45.218 15.718 -7.962 1.00 21.60 H +ATOM 1118 HG12 ILE A 75 46.338 14.750 -8.851 1.00 21.60 H +ATOM 1119 HG21 ILE A 75 47.591 16.593 -10.723 1.00 23.20 H +ATOM 1120 HG22 ILE A 75 48.782 17.350 -9.640 1.00 23.20 H +ATOM 1121 HG23 ILE A 75 48.482 15.599 -9.546 1.00 23.20 H +ATOM 1122 HD11 ILE A 75 44.266 15.067 -10.129 1.00 21.63 H +ATOM 1123 HD12 ILE A 75 44.473 16.834 -10.062 1.00 21.63 H +ATOM 1124 HD13 ILE A 75 45.628 15.836 -10.979 1.00 21.63 H +ATOM 1125 N ASN A 76 49.595 17.940 -6.709 1.00 19.47 N +ATOM 1126 CA ASN A 76 50.425 19.092 -6.461 1.00 27.44 C +ATOM 1127 C ASN A 76 51.153 19.528 -7.700 1.00 27.44 C +ATOM 1128 O ASN A 76 51.701 18.660 -8.374 1.00 27.99 O +ATOM 1129 CB ASN A 76 51.458 18.804 -5.435 1.00 32.79 C +ATOM 1130 CG ASN A 76 50.820 18.815 -4.073 1.00 40.51 C +ATOM 1131 OD1 ASN A 76 50.267 19.921 -3.589 1.00 43.74 O +ATOM 1132 ND2 ASN A 76 50.803 17.786 -3.414 1.00 43.21 N +ATOM 1133 H ASN A 76 49.998 17.019 -6.611 1.00 19.47 H +ATOM 1134 HA ASN A 76 49.798 19.912 -6.112 1.00 27.44 H +ATOM 1135 HB3 ASN A 76 52.235 19.567 -5.478 1.00 32.79 H +ATOM 1136 HB2 ASN A 76 51.894 17.823 -5.624 1.00 32.79 H +ATOM 1137 HD22 ASN A 76 50.378 17.780 -2.498 1.00 43.21 H +ATOM 1138 HD21 ASN A 76 51.214 16.942 -3.785 1.00 43.21 H +ATOM 1139 N SER A 77 51.154 20.826 -8.011 1.00 27.81 N +ATOM 1140 CA SER A 77 51.884 21.367 -9.158 1.00 28.36 C +ATOM 1141 C SER A 77 51.572 20.605 -10.448 1.00 25.09 C +ATOM 1142 O SER A 77 52.413 19.996 -11.122 1.00 25.03 O +ATOM 1143 CB SER A 77 53.382 21.326 -8.869 1.00 27.15 C +ATOM 1144 OG SER A 77 53.645 22.025 -7.659 1.00 37.30 O +ATOM 1145 H SER A 77 50.635 21.482 -7.444 1.00 27.81 H +ATOM 1146 HA SER A 77 51.589 22.407 -9.294 1.00 28.36 H +ATOM 1147 HB3 SER A 77 53.923 21.801 -9.688 1.00 27.15 H +ATOM 1148 HB2 SER A 77 53.704 20.290 -8.767 1.00 27.15 H +ATOM 1149 HG SER A 77 53.167 21.609 -6.938 1.00 37.30 H +ATOM 1150 N LEU A 78 50.293 20.670 -10.795 1.00 23.18 N +ATOM 1151 CA LEU A 78 49.834 19.923 -11.925 1.00 22.72 C +ATOM 1152 C LEU A 78 50.463 20.368 -13.250 1.00 20.40 C +ATOM 1153 O LEU A 78 50.844 21.513 -13.487 1.00 18.88 O +ATOM 1154 CB LEU A 78 48.314 20.002 -11.847 1.00 25.33 C +ATOM 1155 CG LEU A 78 47.543 21.205 -12.247 1.00 27.01 C +ATOM 1156 CD1 LEU A 78 47.161 21.058 -13.696 1.00 29.81 C +ATOM 1157 CD2 LEU A 78 46.261 21.284 -11.481 1.00 27.55 C +ATOM 1158 H LEU A 78 49.654 21.243 -10.263 1.00 23.18 H +ATOM 1159 HA LEU A 78 50.115 18.882 -11.764 1.00 22.72 H +ATOM 1160 HB3 LEU A 78 48.001 19.706 -10.846 1.00 25.33 H +ATOM 1161 HB2 LEU A 78 47.894 19.135 -12.356 1.00 25.33 H +ATOM 1162 HG LEU A 78 48.136 22.107 -12.097 1.00 27.01 H +ATOM 1163 HD11 LEU A 78 46.592 21.932 -14.013 1.00 29.81 H +ATOM 1164 HD12 LEU A 78 48.062 20.972 -14.303 1.00 29.81 H +ATOM 1165 HD13 LEU A 78 46.551 20.163 -13.823 1.00 29.81 H +ATOM 1166 HD21 LEU A 78 45.708 22.172 -11.787 1.00 27.55 H +ATOM 1167 HD22 LEU A 78 45.661 20.396 -11.683 1.00 27.55 H +ATOM 1168 HD23 LEU A 78 46.477 21.341 -10.414 1.00 27.55 H +ATOM 1169 N GLN A 79 50.597 19.388 -14.112 1.00 20.86 N +ATOM 1170 CA GLN A 79 51.378 19.454 -15.334 1.00 19.89 C +ATOM 1171 C GLN A 79 50.440 19.310 -16.511 1.00 20.91 C +ATOM 1172 O GLN A 79 49.352 18.762 -16.277 1.00 18.92 O +ATOM 1173 CB GLN A 79 52.394 18.317 -15.313 1.00 22.63 C +ATOM 1174 CG GLN A 79 53.506 18.589 -14.317 1.00 29.11 C +ATOM 1175 CD GLN A 79 54.229 19.911 -14.586 1.00 34.41 C +ATOM 1176 OE1 GLN A 79 54.900 20.069 -15.610 1.00 37.29 O +ATOM 1177 NE2 GLN A 79 54.133 20.889 -13.687 1.00 35.28 N +ATOM 1178 H GLN A 79 50.137 18.504 -13.947 1.00 20.86 H +ATOM 1179 HA GLN A 79 51.896 20.411 -15.390 1.00 19.89 H +ATOM 1180 HB3 GLN A 79 52.821 18.193 -16.308 1.00 22.63 H +ATOM 1181 HB2 GLN A 79 51.891 17.386 -15.050 1.00 22.63 H +ATOM 1182 HG3 GLN A 79 54.225 17.771 -14.345 1.00 29.11 H +ATOM 1183 HG2 GLN A 79 53.094 18.600 -13.308 1.00 29.11 H +ATOM 1184 HE22 GLN A 79 54.603 21.769 -13.846 1.00 35.28 H +ATOM 1185 HE21 GLN A 79 53.591 20.751 -12.846 1.00 35.28 H +ATOM 1186 N PRO A 80 50.792 19.697 -17.765 1.00 20.67 N +ATOM 1187 CA PRO A 80 49.943 19.572 -18.947 1.00 18.68 C +ATOM 1188 C PRO A 80 49.290 18.219 -19.126 1.00 16.92 C +ATOM 1189 O PRO A 80 48.126 18.131 -19.481 1.00 20.10 O +ATOM 1190 CB PRO A 80 50.854 19.917 -20.097 1.00 17.94 C +ATOM 1191 CG PRO A 80 51.757 20.933 -19.465 1.00 17.04 C +ATOM 1192 CD PRO A 80 52.081 20.288 -18.130 1.00 17.88 C +ATOM 1193 HA PRO A 80 49.160 20.328 -18.890 1.00 18.68 H +ATOM 1194 HB3 PRO A 80 50.271 20.397 -20.883 1.00 17.94 H +ATOM 1195 HB2 PRO A 80 51.439 19.037 -20.366 1.00 17.94 H +ATOM 1196 HG3 PRO A 80 51.197 21.852 -19.293 1.00 17.04 H +ATOM 1197 HG2 PRO A 80 52.670 21.017 -20.054 1.00 17.04 H +ATOM 1198 HD2 PRO A 80 52.809 19.492 -18.284 1.00 17.88 H +ATOM 1199 HD3 PRO A 80 52.335 21.065 -17.409 1.00 17.88 H +ATOM 1200 N GLU A 81 49.961 17.114 -18.861 1.00 21.16 N +ATOM 1201 CA GLU A 81 49.359 15.798 -19.031 1.00 22.72 C +ATOM 1202 C GLU A 81 48.428 15.364 -17.904 1.00 21.74 C +ATOM 1203 O GLU A 81 47.943 14.241 -17.937 1.00 19.48 O +ATOM 1204 CB GLU A 81 50.459 14.744 -19.214 1.00 24.49 C +ATOM 1205 CG GLU A 81 51.320 14.418 -18.009 1.00 30.75 C +ATOM 1206 CD GLU A 81 52.656 15.144 -17.931 1.00 37.51 C +ATOM 1207 OE1 GLU A 81 52.737 16.329 -18.265 1.00 38.55 O +ATOM 1208 OE2 GLU A 81 53.636 14.511 -17.529 1.00 40.74 O +ATOM 1209 H GLU A 81 50.914 17.169 -18.532 1.00 21.16 H +ATOM 1210 HA GLU A 81 48.772 15.822 -19.949 1.00 22.72 H +ATOM 1211 HB3 GLU A 81 51.102 15.038 -20.044 1.00 24.49 H +ATOM 1212 HB2 GLU A 81 50.014 13.825 -19.595 1.00 24.49 H +ATOM 1213 HG3 GLU A 81 51.492 13.342 -17.970 1.00 30.75 H +ATOM 1214 HG2 GLU A 81 50.752 14.611 -17.099 1.00 30.75 H +ATOM 1215 N ASP A 82 48.178 16.180 -16.881 1.00 21.43 N +ATOM 1216 CA ASP A 82 47.238 15.798 -15.832 1.00 19.90 C +ATOM 1217 C ASP A 82 45.808 16.176 -16.173 1.00 19.64 C +ATOM 1218 O ASP A 82 44.875 15.738 -15.490 1.00 21.79 O +ATOM 1219 CB ASP A 82 47.605 16.449 -14.482 1.00 18.78 C +ATOM 1220 CG ASP A 82 48.958 16.022 -13.960 1.00 18.75 C +ATOM 1221 OD1 ASP A 82 49.454 14.958 -14.341 1.00 20.67 O +ATOM 1222 OD2 ASP A 82 49.525 16.762 -13.168 1.00 17.23 O +ATOM 1223 H ASP A 82 48.641 17.076 -16.825 1.00 21.43 H +ATOM 1224 HA ASP A 82 47.284 14.716 -15.711 1.00 19.90 H +ATOM 1225 HB3 ASP A 82 46.840 16.208 -13.744 1.00 18.78 H +ATOM 1226 HB2 ASP A 82 47.583 17.534 -14.586 1.00 18.78 H +ATOM 1227 N PHE A 83 45.545 16.975 -17.210 1.00 19.99 N +ATOM 1228 CA PHE A 83 44.168 17.306 -17.517 1.00 22.58 C +ATOM 1229 C PHE A 83 43.470 16.061 -18.086 1.00 23.64 C +ATOM 1230 O PHE A 83 44.066 15.294 -18.858 1.00 23.92 O +ATOM 1231 CB PHE A 83 44.187 18.479 -18.486 1.00 21.64 C +ATOM 1232 CG PHE A 83 44.786 19.736 -17.851 1.00 24.98 C +ATOM 1233 CD1 PHE A 83 44.014 20.547 -17.046 1.00 25.65 C +ATOM 1234 CD2 PHE A 83 46.106 20.076 -18.074 1.00 24.85 C +ATOM 1235 CE1 PHE A 83 44.558 21.681 -16.481 1.00 26.02 C +ATOM 1236 CE2 PHE A 83 46.643 21.202 -17.506 1.00 25.75 C +ATOM 1237 CZ PHE A 83 45.869 22.008 -16.712 1.00 26.79 C +ATOM 1238 H PHE A 83 46.302 17.341 -17.770 1.00 19.99 H +ATOM 1239 HA PHE A 83 43.662 17.610 -16.600 1.00 22.58 H +ATOM 1240 HB3 PHE A 83 43.171 18.690 -18.820 1.00 21.64 H +ATOM 1241 HB2 PHE A 83 44.764 18.209 -19.370 1.00 21.64 H +ATOM 1242 HD1 PHE A 83 42.981 20.294 -16.857 1.00 25.65 H +ATOM 1243 HD2 PHE A 83 46.726 19.452 -18.701 1.00 24.85 H +ATOM 1244 HE1 PHE A 83 43.951 22.316 -15.853 1.00 26.02 H +ATOM 1245 HE2 PHE A 83 47.678 21.456 -17.684 1.00 25.75 H +ATOM 1246 HZ PHE A 83 46.290 22.899 -16.269 1.00 26.79 H +ATOM 1247 N GLY A 84 42.226 15.830 -17.660 1.00 18.74 N +ATOM 1248 CA GLY A 84 41.434 14.678 -18.044 1.00 17.98 C +ATOM 1249 C GLY A 84 40.392 14.435 -16.950 1.00 20.72 C +ATOM 1250 O GLY A 84 40.108 15.344 -16.148 1.00 18.19 O +ATOM 1251 H GLY A 84 41.779 16.480 -17.029 1.00 18.74 H +ATOM 1252 HA3 GLY A 84 42.081 13.805 -18.129 1.00 17.98 H +ATOM 1253 HA2 GLY A 84 40.928 14.883 -18.988 1.00 17.98 H +ATOM 1254 N SER A 85 39.752 13.275 -16.923 1.00 19.26 N +ATOM 1255 CA SER A 85 38.772 12.941 -15.907 1.00 16.22 C +ATOM 1256 C SER A 85 39.395 11.998 -14.912 1.00 16.49 C +ATOM 1257 O SER A 85 40.375 11.281 -15.167 1.00 15.27 O +ATOM 1258 CB SER A 85 37.589 12.270 -16.504 1.00 16.67 C +ATOM 1259 OG SER A 85 37.015 13.093 -17.485 1.00 22.39 O +ATOM 1260 H SER A 85 39.939 12.579 -17.630 1.00 19.26 H +ATOM 1261 HA SER A 85 38.454 13.850 -15.396 1.00 16.22 H +ATOM 1262 HB3 SER A 85 36.854 12.068 -15.724 1.00 16.67 H +ATOM 1263 HB2 SER A 85 37.896 11.327 -16.956 1.00 16.67 H +ATOM 1264 HG SER A 85 36.740 13.922 -17.087 1.00 22.39 H +ATOM 1265 N TYR A 86 38.843 12.045 -13.729 1.00 13.67 N +ATOM 1266 CA TYR A 86 39.315 11.279 -12.597 1.00 13.85 C +ATOM 1267 C TYR A 86 38.079 10.637 -11.949 1.00 15.29 C +ATOM 1268 O TYR A 86 36.997 11.262 -11.875 1.00 11.89 O +ATOM 1269 CB TYR A 86 40.017 12.201 -11.586 1.00 16.31 C +ATOM 1270 CG TYR A 86 41.354 12.735 -12.087 1.00 14.93 C +ATOM 1271 CD1 TYR A 86 41.430 13.890 -12.867 1.00 15.53 C +ATOM 1272 CD2 TYR A 86 42.486 12.008 -11.780 1.00 15.95 C +ATOM 1273 CE1 TYR A 86 42.659 14.320 -13.360 1.00 16.19 C +ATOM 1274 CE2 TYR A 86 43.709 12.432 -12.258 1.00 16.73 C +ATOM 1275 CZ TYR A 86 43.784 13.571 -13.041 1.00 17.54 C +ATOM 1276 OH TYR A 86 45.033 13.928 -13.493 1.00 18.46 O +ATOM 1277 H TYR A 86 38.043 12.640 -13.568 1.00 13.67 H +ATOM 1278 HA TYR A 86 40.003 10.504 -12.934 1.00 13.85 H +ATOM 1279 HB3 TYR A 86 40.170 11.663 -10.651 1.00 16.31 H +ATOM 1280 HB2 TYR A 86 39.361 13.037 -11.343 1.00 16.31 H +ATOM 1281 HD1 TYR A 86 40.535 14.452 -13.089 1.00 15.53 H +ATOM 1282 HD2 TYR A 86 42.408 11.119 -11.172 1.00 15.95 H +ATOM 1283 HE1 TYR A 86 42.715 15.210 -13.969 1.00 16.19 H +ATOM 1284 HE2 TYR A 86 44.604 11.876 -12.021 1.00 16.73 H +ATOM 1285 HH TYR A 86 44.968 14.734 -14.010 1.00 18.46 H +ATOM 1286 N TYR A 87 38.239 9.397 -11.508 1.00 13.15 N +ATOM 1287 CA TYR A 87 37.171 8.582 -10.940 1.00 15.32 C +ATOM 1288 C TYR A 87 37.646 7.865 -9.689 1.00 15.89 C +ATOM 1289 O TYR A 87 38.809 7.426 -9.670 1.00 15.83 O +ATOM 1290 CB TYR A 87 36.684 7.505 -11.918 1.00 12.36 C +ATOM 1291 CG TYR A 87 36.002 8.081 -13.131 1.00 14.56 C +ATOM 1292 CD1 TYR A 87 34.654 8.376 -13.060 1.00 14.48 C +ATOM 1293 CD2 TYR A 87 36.744 8.332 -14.277 1.00 15.31 C +ATOM 1294 CE1 TYR A 87 34.026 8.947 -14.146 1.00 16.60 C +ATOM 1295 CE2 TYR A 87 36.125 8.912 -15.369 1.00 17.03 C +ATOM 1296 CZ TYR A 87 34.768 9.214 -15.294 1.00 18.15 C +ATOM 1297 OH TYR A 87 34.134 9.799 -16.370 1.00 19.98 O +ATOM 1298 H TYR A 87 39.147 8.958 -11.554 1.00 13.15 H +ATOM 1299 HA TYR A 87 36.333 9.229 -10.680 1.00 15.32 H +ATOM 1300 HB3 TYR A 87 35.999 6.831 -11.403 1.00 12.36 H +ATOM 1301 HB2 TYR A 87 37.529 6.894 -12.234 1.00 12.36 H +ATOM 1302 HD1 TYR A 87 34.101 8.159 -12.158 1.00 14.48 H +ATOM 1303 HD2 TYR A 87 37.792 8.075 -14.309 1.00 15.31 H +ATOM 1304 HE1 TYR A 87 32.973 9.181 -14.099 1.00 16.60 H +ATOM 1305 HE2 TYR A 87 36.694 9.124 -16.262 1.00 17.03 H +ATOM 1306 HH TYR A 87 33.240 10.044 -16.121 1.00 19.98 H +ATOM 1307 N CYS A 88 36.802 7.700 -8.669 1.00 13.37 N +ATOM 1308 CA CYS A 88 37.168 6.888 -7.524 1.00 13.51 C +ATOM 1309 C CYS A 88 36.285 5.661 -7.609 1.00 10.82 C +ATOM 1310 O CYS A 88 35.213 5.682 -8.221 1.00 10.64 O +ATOM 1311 CB CYS A 88 36.918 7.556 -6.150 1.00 15.02 C +ATOM 1312 SG CYS A 88 35.177 8.040 -5.867 1.00 16.79 S +ATOM 1313 H CYS A 88 35.895 8.143 -8.688 1.00 13.37 H +ATOM 1314 HA CYS A 88 38.214 6.593 -7.603 1.00 13.51 H +ATOM 1315 HB3 CYS A 88 37.557 8.433 -6.053 1.00 15.02 H +ATOM 1316 HB2 CYS A 88 37.239 6.881 -5.356 1.00 15.02 H +ATOM 1317 N GLN A 89 36.770 4.575 -7.037 1.00 13.34 N +ATOM 1318 CA GLN A 89 36.045 3.315 -7.018 1.00 12.37 C +ATOM 1319 C GLN A 89 36.289 2.622 -5.655 1.00 12.55 C +ATOM 1320 O GLN A 89 37.449 2.588 -5.198 1.00 13.10 O +ATOM 1321 CB GLN A 89 36.536 2.370 -8.126 1.00 12.68 C +ATOM 1322 CG GLN A 89 35.683 1.098 -8.212 1.00 12.35 C +ATOM 1323 CD GLN A 89 36.367 -0.029 -8.966 1.00 18.13 C +ATOM 1324 OE1 GLN A 89 37.463 0.119 -9.507 1.00 17.40 O +ATOM 1325 NE2 GLN A 89 35.739 -1.199 -9.049 1.00 19.40 N +ATOM 1326 H GLN A 89 37.676 4.601 -6.591 1.00 13.34 H +ATOM 1327 HA GLN A 89 34.979 3.505 -7.146 1.00 12.37 H +ATOM 1328 HB3 GLN A 89 37.574 2.098 -7.937 1.00 12.68 H +ATOM 1329 HB2 GLN A 89 36.510 2.890 -9.084 1.00 12.68 H +ATOM 1330 HG3 GLN A 89 34.733 1.331 -8.693 1.00 12.35 H +ATOM 1331 HG2 GLN A 89 35.433 0.761 -7.206 1.00 12.35 H +ATOM 1332 HE22 GLN A 89 36.168 -1.968 -9.544 1.00 19.40 H +ATOM 1333 HE21 GLN A 89 34.834 -1.318 -8.617 1.00 19.40 H +ATOM 1334 N HIS A 90 35.277 1.987 -5.024 1.00 9.66 N +ATOM 1335 CA HIS A 90 35.541 1.301 -3.759 1.00 10.36 C +ATOM 1336 C HIS A 90 35.625 -0.207 -4.036 1.00 11.31 C +ATOM 1337 O HIS A 90 34.995 -0.702 -4.987 1.00 11.36 O +ATOM 1338 CB HIS A 90 34.416 1.589 -2.688 1.00 10.10 C +ATOM 1339 CG HIS A 90 33.073 0.850 -2.790 1.00 12.67 C +ATOM 1340 ND1 HIS A 90 32.886 -0.423 -2.272 1.00 14.26 N +ATOM 1341 CD2 HIS A 90 31.914 1.179 -3.383 1.00 9.23 C +ATOM 1342 CE1 HIS A 90 31.669 -0.785 -2.581 1.00 11.68 C +ATOM 1343 NE2 HIS A 90 31.078 0.174 -3.247 1.00 15.43 N +ATOM 1344 H HIS A 90 34.351 1.989 -5.426 1.00 9.66 H +ATOM 1345 HA HIS A 90 36.499 1.642 -3.366 1.00 10.36 H +ATOM 1346 HB3 HIS A 90 34.229 2.662 -2.650 1.00 10.10 H +ATOM 1347 HB2 HIS A 90 34.829 1.439 -1.690 1.00 10.10 H +ATOM 1348 HD2 HIS A 90 31.813 2.079 -3.830 1.00 9.23 H +ATOM 1349 HE1 HIS A 90 31.326 -1.693 -2.302 1.00 11.68 H +ATOM 1350 HE2 HIS A 90 30.083 0.240 -3.661 1.00 15.43 H +ATOM 1351 N PHE A 91 36.284 -0.951 -3.143 1.00 9.91 N +ATOM 1352 CA PHE A 91 36.400 -2.398 -3.250 1.00 12.51 C +ATOM 1353 C PHE A 91 36.005 -3.111 -1.936 1.00 14.83 C +ATOM 1354 O PHE A 91 36.598 -4.132 -1.560 1.00 10.52 O +ATOM 1355 CB PHE A 91 37.854 -2.755 -3.627 1.00 13.75 C +ATOM 1356 CG PHE A 91 38.199 -2.498 -5.090 1.00 14.48 C +ATOM 1357 CD1 PHE A 91 38.637 -1.255 -5.522 1.00 14.79 C +ATOM 1358 CD2 PHE A 91 38.115 -3.541 -5.984 1.00 14.07 C +ATOM 1359 CE1 PHE A 91 38.982 -1.064 -6.850 1.00 16.35 C +ATOM 1360 CE2 PHE A 91 38.460 -3.346 -7.303 1.00 15.81 C +ATOM 1361 CZ PHE A 91 38.898 -2.116 -7.746 1.00 14.87 C +ATOM 1362 H PHE A 91 36.730 -0.512 -2.350 1.00 9.91 H +ATOM 1363 HA PHE A 91 35.739 -2.743 -4.045 1.00 12.51 H +ATOM 1364 HB3 PHE A 91 38.042 -3.802 -3.390 1.00 13.75 H +ATOM 1365 HB2 PHE A 91 38.540 -2.196 -2.990 1.00 13.75 H +ATOM 1366 HD1 PHE A 91 38.709 -0.435 -4.823 1.00 14.79 H +ATOM 1367 HD2 PHE A 91 37.779 -4.512 -5.651 1.00 14.07 H +ATOM 1368 HE1 PHE A 91 39.317 -0.094 -7.187 1.00 16.35 H +ATOM 1369 HE2 PHE A 91 38.389 -4.163 -8.006 1.00 15.81 H +ATOM 1370 HZ PHE A 91 39.174 -1.968 -8.780 1.00 14.87 H +ATOM 1371 N TRP A 92 34.975 -2.625 -1.231 1.00 12.83 N +ATOM 1372 CA TRP A 92 34.588 -3.248 0.032 1.00 13.64 C +ATOM 1373 C TRP A 92 33.392 -4.122 -0.328 1.00 12.38 C +ATOM 1374 O TRP A 92 32.313 -3.612 -0.661 1.00 12.61 O +ATOM 1375 CB TRP A 92 34.196 -2.197 1.072 1.00 14.42 C +ATOM 1376 CG TRP A 92 33.865 -2.861 2.409 1.00 15.78 C +ATOM 1377 CD1 TRP A 92 32.575 -2.895 2.876 1.00 16.68 C +ATOM 1378 CD2 TRP A 92 34.753 -3.495 3.256 1.00 15.65 C +ATOM 1379 NE1 TRP A 92 32.639 -3.548 4.017 1.00 16.81 N +ATOM 1380 CE2 TRP A 92 33.902 -3.920 4.276 1.00 16.56 C +ATOM 1381 CE3 TRP A 92 36.112 -3.766 3.319 1.00 14.23 C +ATOM 1382 CZ2 TRP A 92 34.397 -4.616 5.367 1.00 13.14 C +ATOM 1383 CZ3 TRP A 92 36.604 -4.459 4.408 1.00 16.62 C +ATOM 1384 CH2 TRP A 92 35.762 -4.884 5.428 1.00 14.42 C +ATOM 1385 H TRP A 92 34.462 -1.824 -1.572 1.00 12.83 H +ATOM 1386 HA TRP A 92 35.403 -3.865 0.411 1.00 13.64 H +ATOM 1387 HB3 TRP A 92 33.327 -1.642 0.718 1.00 14.42 H +ATOM 1388 HB2 TRP A 92 35.020 -1.497 1.209 1.00 14.42 H +ATOM 1389 HD1 TRP A 92 31.782 -2.434 2.306 1.00 16.68 H +ATOM 1390 HE1 TRP A 92 31.800 -3.702 4.558 1.00 16.81 H +ATOM 1391 HE3 TRP A 92 36.766 -3.436 2.525 1.00 14.23 H +ATOM 1392 HZ2 TRP A 92 33.727 -4.940 6.150 1.00 13.14 H +ATOM 1393 HZ3 TRP A 92 37.659 -4.679 4.476 1.00 16.62 H +ATOM 1394 HH2 TRP A 92 36.169 -5.424 6.270 1.00 14.42 H +ATOM 1395 N SER A 93 33.613 -5.441 -0.246 1.00 11.08 N +ATOM 1396 CA SER A 93 32.671 -6.448 -0.662 1.00 12.18 C +ATOM 1397 C SER A 93 32.116 -6.174 -2.056 1.00 12.93 C +ATOM 1398 O SER A 93 32.818 -5.561 -2.881 1.00 17.00 O +ATOM 1399 CB SER A 93 31.596 -6.502 0.427 1.00 14.32 C +ATOM 1400 OG SER A 93 30.814 -7.660 0.237 1.00 17.58 O +ATOM 1401 H SER A 93 34.487 -5.784 0.127 1.00 11.08 H +ATOM 1402 HA SER A 93 33.185 -7.409 -0.682 1.00 12.18 H +ATOM 1403 HB3 SER A 93 30.961 -5.619 0.354 1.00 14.32 H +ATOM 1404 HB2 SER A 93 32.073 -6.543 1.406 1.00 14.32 H +ATOM 1405 HG SER A 93 30.136 -7.704 0.915 1.00 17.58 H +ATOM 1406 N THR A 94 30.898 -6.583 -2.384 1.00 12.42 N +ATOM 1407 CA THR A 94 30.324 -6.341 -3.696 1.00 17.88 C +ATOM 1408 C THR A 94 28.883 -5.856 -3.505 1.00 18.49 C +ATOM 1409 O THR A 94 28.318 -6.113 -2.442 1.00 16.85 O +ATOM 1410 CB THR A 94 30.345 -7.628 -4.610 1.00 18.13 C +ATOM 1411 OG1 THR A 94 29.720 -8.697 -3.904 1.00 24.31 O +ATOM 1412 CG2 THR A 94 31.765 -8.021 -5.027 1.00 20.85 C +ATOM 1413 H THR A 94 30.334 -7.082 -1.711 1.00 12.42 H +ATOM 1414 HA THR A 94 30.895 -5.554 -4.188 1.00 17.88 H +ATOM 1415 HB THR A 94 29.765 -7.422 -5.510 1.00 18.13 H +ATOM 1416 HG1 THR A 94 29.726 -9.487 -4.449 1.00 24.31 H +ATOM 1417 HG21 THR A 94 31.727 -8.912 -5.654 1.00 20.85 H +ATOM 1418 HG22 THR A 94 32.220 -7.203 -5.586 1.00 20.85 H +ATOM 1419 HG23 THR A 94 32.361 -8.229 -4.138 1.00 20.85 H +ATOM 1420 N PRO A 95 28.206 -5.134 -4.404 1.00 19.73 N +ATOM 1421 CA PRO A 95 28.733 -4.610 -5.654 1.00 17.60 C +ATOM 1422 C PRO A 95 29.727 -3.487 -5.464 1.00 17.28 C +ATOM 1423 O PRO A 95 29.634 -2.740 -4.485 1.00 17.88 O +ATOM 1424 CB PRO A 95 27.508 -4.183 -6.397 1.00 20.09 C +ATOM 1425 CG PRO A 95 26.656 -3.650 -5.267 1.00 19.84 C +ATOM 1426 CD PRO A 95 26.838 -4.663 -4.175 1.00 17.93 C +ATOM 1427 HA PRO A 95 29.215 -5.420 -6.202 1.00 17.60 H +ATOM 1428 HB3 PRO A 95 27.025 -5.062 -6.824 1.00 20.09 H +ATOM 1429 HB2 PRO A 95 27.765 -3.363 -7.068 1.00 20.09 H +ATOM 1430 HG3 PRO A 95 25.611 -3.639 -5.578 1.00 19.84 H +ATOM 1431 HG2 PRO A 95 27.054 -2.690 -4.938 1.00 19.84 H +ATOM 1432 HD2 PRO A 95 26.788 -4.162 -3.208 1.00 17.93 H +ATOM 1433 HD3 PRO A 95 26.143 -5.488 -4.331 1.00 17.93 H +ATOM 1434 N ARG A 96 30.705 -3.377 -6.370 1.00 16.51 N +ATOM 1435 CA ARG A 96 31.615 -2.235 -6.369 1.00 15.60 C +ATOM 1436 C ARG A 96 30.924 -1.065 -7.064 1.00 14.38 C +ATOM 1437 O ARG A 96 30.040 -1.298 -7.887 1.00 12.49 O +ATOM 1438 CB ARG A 96 32.892 -2.535 -7.123 1.00 13.13 C +ATOM 1439 CG ARG A 96 33.863 -3.383 -6.337 1.00 14.12 C +ATOM 1440 CD ARG A 96 33.463 -4.858 -6.281 1.00 15.02 C +ATOM 1441 NE ARG A 96 34.500 -5.631 -5.616 1.00 14.62 N +ATOM 1442 CZ ARG A 96 35.581 -6.057 -6.297 1.00 13.40 C +ATOM 1443 NH1 ARG A 96 35.796 -5.711 -7.573 1.00 12.29 N +ATOM 1444 NH2 ARG A 96 36.507 -6.761 -5.663 1.00 11.80 N +ATOM 1445 H ARG A 96 30.825 -4.092 -7.073 1.00 16.51 H +ATOM 1446 HA ARG A 96 31.854 -1.960 -5.342 1.00 15.60 H +ATOM 1447 HB3 ARG A 96 33.374 -1.599 -7.404 1.00 13.13 H +ATOM 1448 HB2 ARG A 96 32.650 -3.036 -8.060 1.00 13.13 H +ATOM 1449 HG3 ARG A 96 33.947 -2.992 -5.323 1.00 14.12 H +ATOM 1450 HG2 ARG A 96 34.858 -3.294 -6.774 1.00 14.12 H +ATOM 1451 HD3 ARG A 96 33.323 -5.235 -7.294 1.00 15.02 H +ATOM 1452 HD2 ARG A 96 32.526 -4.960 -5.733 1.00 15.02 H +ATOM 1453 HE ARG A 96 34.404 -5.848 -4.634 1.00 14.62 H +ATOM 1454 HH12 ARG A 96 36.617 -6.047 -8.056 1.00 12.29 H +ATOM 1455 HH11 ARG A 96 35.137 -5.114 -8.052 1.00 12.29 H +ATOM 1456 HH22 ARG A 96 37.323 -7.087 -6.161 1.00 11.80 H +ATOM 1457 HH21 ARG A 96 36.397 -6.972 -4.681 1.00 11.80 H +ATOM 1458 N THR A 97 31.205 0.194 -6.726 1.00 13.54 N +ATOM 1459 CA THR A 97 30.623 1.324 -7.439 1.00 14.54 C +ATOM 1460 C THR A 97 31.735 2.341 -7.674 1.00 11.63 C +ATOM 1461 O THR A 97 32.801 2.238 -7.053 1.00 12.31 O +ATOM 1462 CB THR A 97 29.462 2.028 -6.641 1.00 12.67 C +ATOM 1463 OG1 THR A 97 29.994 2.482 -5.392 1.00 14.77 O +ATOM 1464 CG2 THR A 97 28.285 1.101 -6.420 1.00 13.14 C +ATOM 1465 H THR A 97 31.835 0.382 -5.959 1.00 13.54 H +ATOM 1466 HA THR A 97 30.241 0.982 -8.401 1.00 14.54 H +ATOM 1467 HB THR A 97 29.122 2.893 -7.210 1.00 12.67 H +ATOM 1468 HG1 THR A 97 29.274 2.652 -4.780 1.00 14.77 H +ATOM 1469 HG21 THR A 97 27.507 1.626 -5.866 1.00 13.14 H +ATOM 1470 HG22 THR A 97 27.890 0.779 -7.383 1.00 13.14 H +ATOM 1471 HG23 THR A 97 28.610 0.230 -5.851 1.00 13.14 H +ATOM 1472 N PHE A 98 31.452 3.293 -8.569 1.00 12.86 N +ATOM 1473 CA PHE A 98 32.344 4.385 -8.926 1.00 14.05 C +ATOM 1474 C PHE A 98 31.744 5.710 -8.486 1.00 13.23 C +ATOM 1475 O PHE A 98 30.514 5.869 -8.472 1.00 14.20 O +ATOM 1476 CB PHE A 98 32.544 4.479 -10.455 1.00 12.75 C +ATOM 1477 CG PHE A 98 33.402 3.376 -11.039 1.00 13.11 C +ATOM 1478 CD1 PHE A 98 32.801 2.209 -11.465 1.00 13.40 C +ATOM 1479 CD2 PHE A 98 34.767 3.552 -11.133 1.00 12.68 C +ATOM 1480 CE1 PHE A 98 33.572 1.198 -11.999 1.00 13.55 C +ATOM 1481 CE2 PHE A 98 35.530 2.534 -11.668 1.00 13.43 C +ATOM 1482 CZ PHE A 98 34.936 1.363 -12.095 1.00 11.05 C +ATOM 1483 H PHE A 98 30.565 3.285 -9.051 1.00 12.86 H +ATOM 1484 HA PHE A 98 33.309 4.242 -8.440 1.00 14.05 H +ATOM 1485 HB3 PHE A 98 32.981 5.446 -10.703 1.00 12.75 H +ATOM 1486 HB2 PHE A 98 31.571 4.479 -10.947 1.00 12.75 H +ATOM 1487 HD1 PHE A 98 31.731 2.090 -11.380 1.00 13.40 H +ATOM 1488 HD2 PHE A 98 35.218 4.472 -10.791 1.00 12.68 H +ATOM 1489 HE1 PHE A 98 33.106 0.285 -12.338 1.00 13.55 H +ATOM 1490 HE2 PHE A 98 36.600 2.650 -11.755 1.00 13.43 H +ATOM 1491 HZ PHE A 98 35.548 0.574 -12.506 1.00 11.05 H +ATOM 1492 N GLY A 99 32.617 6.680 -8.270 1.00 11.97 N +ATOM 1493 CA GLY A 99 32.220 8.052 -8.032 1.00 14.20 C +ATOM 1494 C GLY A 99 31.755 8.626 -9.372 1.00 15.53 C +ATOM 1495 O GLY A 99 32.049 8.040 -10.426 1.00 16.17 O +ATOM 1496 H GLY A 99 33.606 6.477 -8.267 1.00 11.97 H +ATOM 1497 HA3 GLY A 99 33.078 8.620 -7.672 1.00 14.20 H +ATOM 1498 HA2 GLY A 99 31.393 8.072 -7.322 1.00 14.20 H +ATOM 1499 N GLY A 100 31.072 9.772 -9.401 1.00 12.64 N +ATOM 1500 CA GLY A 100 30.534 10.320 -10.627 1.00 14.54 C +ATOM 1501 C GLY A 100 31.594 10.965 -11.546 1.00 14.22 C +ATOM 1502 O GLY A 100 31.238 11.338 -12.674 1.00 16.64 O +ATOM 1503 H GLY A 100 30.915 10.288 -8.547 1.00 12.64 H +ATOM 1504 HA3 GLY A 100 29.767 11.057 -10.388 1.00 14.54 H +ATOM 1505 HA2 GLY A 100 30.010 9.536 -11.174 1.00 14.54 H +ATOM 1506 N GLY A 101 32.862 11.154 -11.151 1.00 11.09 N +ATOM 1507 CA GLY A 101 33.832 11.728 -12.066 1.00 13.32 C +ATOM 1508 C GLY A 101 34.061 13.214 -11.843 1.00 16.33 C +ATOM 1509 O GLY A 101 33.152 13.961 -11.457 1.00 18.02 O +ATOM 1510 H GLY A 101 33.143 10.897 -10.216 1.00 11.09 H +ATOM 1511 HA3 GLY A 101 33.504 11.562 -13.092 1.00 13.32 H +ATOM 1512 HA2 GLY A 101 34.779 11.197 -11.969 1.00 13.32 H +ATOM 1513 N THR A 102 35.295 13.661 -12.055 1.00 15.14 N +ATOM 1514 CA THR A 102 35.661 15.059 -11.990 1.00 15.77 C +ATOM 1515 C THR A 102 36.431 15.346 -13.277 1.00 17.86 C +ATOM 1516 O THR A 102 37.411 14.642 -13.590 1.00 16.53 O +ATOM 1517 CB THR A 102 36.585 15.375 -10.769 1.00 15.65 C +ATOM 1518 OG1 THR A 102 35.897 15.031 -9.572 1.00 17.73 O +ATOM 1519 CG2 THR A 102 37.013 16.861 -10.746 1.00 12.05 C +ATOM 1520 H THR A 102 36.037 13.012 -12.275 1.00 15.14 H +ATOM 1521 HA THR A 102 34.764 15.677 -11.947 1.00 15.77 H +ATOM 1522 HB THR A 102 37.480 14.758 -10.843 1.00 15.65 H +ATOM 1523 HG1 THR A 102 35.219 15.687 -9.392 1.00 17.73 H +ATOM 1524 HG21 THR A 102 37.654 17.042 -9.883 1.00 12.05 H +ATOM 1525 HG22 THR A 102 37.559 17.097 -11.659 1.00 12.05 H +ATOM 1526 HG23 THR A 102 36.128 17.494 -10.679 1.00 12.05 H +ATOM 1527 N LYS A 103 35.983 16.348 -14.033 1.00 15.05 N +ATOM 1528 CA LYS A 103 36.712 16.808 -15.200 1.00 17.67 C +ATOM 1529 C LYS A 103 37.676 17.916 -14.797 1.00 18.11 C +ATOM 1530 O LYS A 103 37.264 18.985 -14.328 1.00 19.17 O +ATOM 1531 CB LYS A 103 35.781 17.381 -16.239 1.00 23.74 C +ATOM 1532 CG LYS A 103 34.594 16.498 -16.574 1.00 35.11 C +ATOM 1533 CD LYS A 103 33.734 17.185 -17.630 1.00 43.63 C +ATOM 1534 CE LYS A 103 32.465 16.364 -17.930 1.00 50.04 C +ATOM 1535 NZ LYS A 103 32.730 15.086 -18.594 1.00 54.90 N +ATOM 1536 H LYS A 103 35.115 16.808 -13.799 1.00 15.05 H +ATOM 1537 HA LYS A 103 37.271 15.977 -15.631 1.00 17.67 H +ATOM 1538 HB3 LYS A 103 36.342 17.592 -17.149 1.00 23.74 H +ATOM 1539 HB2 LYS A 103 35.424 18.355 -15.905 1.00 23.74 H +ATOM 1540 HG3 LYS A 103 34.001 16.331 -15.675 1.00 35.11 H +ATOM 1541 HG2 LYS A 103 34.950 15.543 -16.961 1.00 35.11 H +ATOM 1542 HD3 LYS A 103 34.312 17.307 -18.546 1.00 43.63 H +ATOM 1543 HD2 LYS A 103 33.450 18.177 -17.278 1.00 43.63 H +ATOM 1544 HE3 LYS A 103 31.788 16.957 -18.544 1.00 50.04 H +ATOM 1545 HE2 LYS A 103 31.923 16.184 -17.002 1.00 50.04 H +ATOM 1546 HZ1 LYS A 103 31.856 14.658 -18.862 1.00 54.90 H +ATOM 1547 HZ2 LYS A 103 33.293 15.244 -19.417 1.00 54.90 H +ATOM 1548 HZ3 LYS A 103 33.224 14.473 -17.961 1.00 54.90 H +ATOM 1549 N LEU A 104 38.969 17.700 -14.956 1.00 18.81 N +ATOM 1550 CA LEU A 104 39.987 18.692 -14.654 1.00 21.20 C +ATOM 1551 C LEU A 104 40.321 19.338 -15.987 1.00 21.52 C +ATOM 1552 O LEU A 104 40.765 18.665 -16.924 1.00 20.73 O +ATOM 1553 CB LEU A 104 41.216 18.001 -14.023 1.00 21.47 C +ATOM 1554 CG LEU A 104 42.472 18.827 -13.690 1.00 22.14 C +ATOM 1555 CD1 LEU A 104 42.171 20.020 -12.795 1.00 24.05 C +ATOM 1556 CD2 LEU A 104 43.417 17.950 -12.925 1.00 23.03 C +ATOM 1557 H LEU A 104 39.293 16.809 -15.304 1.00 18.81 H +ATOM 1558 HA LEU A 104 39.587 19.439 -13.968 1.00 21.20 H +ATOM 1559 HB3 LEU A 104 41.504 17.153 -14.645 1.00 21.47 H +ATOM 1560 HB2 LEU A 104 40.900 17.462 -13.130 1.00 21.47 H +ATOM 1561 HG LEU A 104 42.946 19.166 -14.611 1.00 22.14 H +ATOM 1562 HD11 LEU A 104 43.093 20.565 -12.593 1.00 24.05 H +ATOM 1563 HD12 LEU A 104 41.461 20.680 -13.294 1.00 24.05 H +ATOM 1564 HD13 LEU A 104 41.743 19.671 -11.855 1.00 24.05 H +ATOM 1565 HD21 LEU A 104 44.316 18.514 -12.677 1.00 23.03 H +ATOM 1566 HD22 LEU A 104 42.937 17.611 -12.007 1.00 23.03 H +ATOM 1567 HD23 LEU A 104 43.686 17.087 -13.534 1.00 23.03 H +ATOM 1568 N GLU A 105 40.073 20.632 -16.115 1.00 23.76 N +ATOM 1569 CA GLU A 105 40.314 21.316 -17.366 1.00 28.52 C +ATOM 1570 C GLU A 105 41.145 22.586 -17.201 1.00 29.32 C +ATOM 1571 O GLU A 105 41.299 23.132 -16.094 1.00 23.45 O +ATOM 1572 CB GLU A 105 38.976 21.596 -18.000 1.00 33.79 C +ATOM 1573 CG GLU A 105 37.972 22.269 -17.105 1.00 43.61 C +ATOM 1574 CD GLU A 105 36.572 21.987 -17.603 1.00 49.17 C +ATOM 1575 OE1 GLU A 105 36.177 22.626 -18.578 1.00 52.67 O +ATOM 1576 OE2 GLU A 105 35.898 21.127 -17.028 1.00 51.89 O +ATOM 1577 H GLU A 105 39.710 21.156 -15.332 1.00 23.76 H +ATOM 1578 HA GLU A 105 40.862 20.638 -18.021 1.00 28.52 H +ATOM 1579 HB3 GLU A 105 38.554 20.665 -18.378 1.00 33.79 H +ATOM 1580 HB2 GLU A 105 39.121 22.199 -18.896 1.00 33.79 H +ATOM 1581 HG3 GLU A 105 38.148 23.345 -17.106 1.00 43.61 H +ATOM 1582 HG2 GLU A 105 38.079 21.889 -16.089 1.00 43.61 H +ATOM 1583 N ILE A 106 41.788 22.926 -18.324 1.00 31.21 N +ATOM 1584 CA ILE A 106 42.714 24.050 -18.431 1.00 36.73 C +ATOM 1585 C ILE A 106 42.032 25.398 -18.209 1.00 38.55 C +ATOM 1586 O ILE A 106 40.877 25.627 -18.581 1.00 38.53 O +ATOM 1587 CB ILE A 106 43.413 23.991 -19.841 1.00 38.78 C +ATOM 1588 CG1 ILE A 106 44.106 22.646 -20.042 1.00 42.03 C +ATOM 1589 CG2 ILE A 106 44.532 25.016 -19.931 1.00 39.10 C +ATOM 1590 CD1 ILE A 106 44.427 22.195 -21.493 1.00 45.10 C +ATOM 1591 H ILE A 106 41.646 22.391 -19.169 1.00 31.21 H +ATOM 1592 HA ILE A 106 43.482 23.930 -17.667 1.00 36.73 H +ATOM 1593 HB ILE A 106 42.682 24.160 -20.632 1.00 38.78 H +ATOM 1594 HG13 ILE A 106 43.525 21.868 -19.547 1.00 42.03 H +ATOM 1595 HG12 ILE A 106 45.022 22.625 -19.451 1.00 42.03 H +ATOM 1596 HG21 ILE A 106 45.001 24.958 -20.913 1.00 39.10 H +ATOM 1597 HG22 ILE A 106 44.123 26.015 -19.783 1.00 39.10 H +ATOM 1598 HG23 ILE A 106 45.276 24.811 -19.161 1.00 39.10 H +ATOM 1599 HD11 ILE A 106 44.918 21.222 -21.471 1.00 45.10 H +ATOM 1600 HD12 ILE A 106 43.502 22.122 -22.064 1.00 45.10 H +ATOM 1601 HD13 ILE A 106 45.087 22.924 -21.963 1.00 45.10 H +ATOM 1602 N LYS A 107 42.735 26.204 -17.431 1.00 43.78 N +ATOM 1603 CA LYS A 107 42.393 27.584 -17.197 1.00 47.51 C +ATOM 1604 C LYS A 107 43.517 28.261 -18.000 1.00 50.30 C +ATOM 1605 O LYS A 107 43.168 28.883 -19.005 1.00 50.86 O +ATOM 1606 CB LYS A 107 42.508 27.932 -15.714 1.00 47.34 C +ATOM 1607 CG LYS A 107 42.190 29.384 -15.448 1.00 50.47 C +ATOM 1608 CD LYS A 107 42.848 29.875 -14.174 1.00 54.12 C +ATOM 1609 CE LYS A 107 42.091 29.419 -12.942 1.00 56.15 C +ATOM 1610 NZ LYS A 107 42.816 29.846 -11.760 1.00 59.01 N +ATOM 1611 OXT LYS A 107 44.715 28.109 -17.658 1.00 51.00 O +ATOM 1612 H LYS A 107 43.561 25.860 -16.963 1.00 43.78 H +ATOM 1613 HA LYS A 107 41.408 27.829 -17.594 1.00 47.51 H +ATOM 1614 HB3 LYS A 107 43.518 27.713 -15.367 1.00 47.34 H +ATOM 1615 HB2 LYS A 107 41.829 27.301 -15.140 1.00 47.34 H +ATOM 1616 HG3 LYS A 107 41.110 29.511 -15.371 1.00 50.47 H +ATOM 1617 HG2 LYS A 107 42.530 29.990 -16.288 1.00 50.47 H +ATOM 1618 HD3 LYS A 107 42.897 30.964 -14.187 1.00 54.12 H +ATOM 1619 HD2 LYS A 107 43.872 29.504 -14.128 1.00 54.12 H +ATOM 1620 HE3 LYS A 107 42.012 28.332 -12.946 1.00 56.15 H +ATOM 1621 HE2 LYS A 107 41.097 29.867 -12.940 1.00 56.15 H +ATOM 1622 HZ1 LYS A 107 43.572 29.202 -11.577 1.00 59.01 H +ATOM 1623 HZ2 LYS A 107 43.192 30.771 -11.911 1.00 59.01 H +ATOM 1624 HZ3 LYS A 107 42.189 29.863 -10.968 1.00 59.01 H +TER 1625 LYS A 107 +ATOM 1625 N GLN B 1 53.626 -9.527 -20.890 1.00 47.05 N +ATOM 1626 CA GLN B 1 53.065 -8.221 -21.175 1.00 45.24 C +ATOM 1627 C GLN B 1 51.591 -8.519 -20.891 1.00 40.44 C +ATOM 1628 O GLN B 1 51.089 -9.519 -21.415 1.00 39.85 O +ATOM 1629 CB GLN B 1 53.350 -7.855 -22.663 1.00 52.20 C +ATOM 1630 CG GLN B 1 52.676 -8.630 -23.848 1.00 61.79 C +ATOM 1631 CD GLN B 1 52.713 -10.160 -23.726 1.00 66.73 C +ATOM 1632 OE1 GLN B 1 53.667 -10.694 -23.137 1.00 69.55 O +ATOM 1633 NE2 GLN B 1 51.676 -10.926 -24.065 1.00 67.03 N +ATOM 1634 H1 GLN B 1 54.626 -9.503 -21.033 1.00 47.05 H +ATOM 1635 H2 GLN B 1 53.430 -9.776 -19.931 1.00 47.05 H +ATOM 1636 H3 GLN B 1 53.214 -10.213 -21.507 1.00 47.05 H +ATOM 1637 HA GLN B 1 53.456 -7.463 -20.496 1.00 45.24 H +ATOM 1638 HB3 GLN B 1 54.428 -7.843 -22.821 1.00 52.20 H +ATOM 1639 HB2 GLN B 1 53.179 -6.787 -22.800 1.00 52.20 H +ATOM 1640 HG3 GLN B 1 53.144 -8.332 -24.786 1.00 61.79 H +ATOM 1641 HG2 GLN B 1 51.642 -8.301 -23.952 1.00 61.79 H +ATOM 1642 HE22 GLN B 1 51.737 -11.930 -23.971 1.00 67.03 H +ATOM 1643 HE21 GLN B 1 50.829 -10.503 -24.416 1.00 67.03 H +ATOM 1644 N VAL B 2 50.892 -7.801 -20.014 1.00 33.03 N +ATOM 1645 CA VAL B 2 49.512 -8.162 -19.753 1.00 28.63 C +ATOM 1646 C VAL B 2 48.676 -7.418 -20.809 1.00 27.33 C +ATOM 1647 O VAL B 2 48.876 -6.214 -21.018 1.00 26.78 O +ATOM 1648 CB VAL B 2 49.208 -7.756 -18.277 1.00 28.72 C +ATOM 1649 CG1 VAL B 2 47.724 -7.911 -17.942 1.00 26.95 C +ATOM 1650 CG2 VAL B 2 49.970 -8.678 -17.338 1.00 26.19 C +ATOM 1651 H VAL B 2 51.324 -7.019 -19.543 1.00 33.03 H +ATOM 1652 HA VAL B 2 49.384 -9.238 -19.873 1.00 28.63 H +ATOM 1653 HB VAL B 2 49.517 -6.724 -18.109 1.00 28.72 H +ATOM 1654 HG11 VAL B 2 47.552 -7.619 -16.906 1.00 26.95 H +ATOM 1655 HG12 VAL B 2 47.134 -7.274 -18.601 1.00 26.95 H +ATOM 1656 HG13 VAL B 2 47.427 -8.951 -18.080 1.00 26.95 H +ATOM 1657 HG21 VAL B 2 49.761 -8.399 -16.305 1.00 26.19 H +ATOM 1658 HG22 VAL B 2 49.656 -9.708 -17.506 1.00 26.19 H +ATOM 1659 HG23 VAL B 2 51.039 -8.589 -17.529 1.00 26.19 H +ATOM 1660 N GLN B 3 47.819 -8.120 -21.544 1.00 25.75 N +ATOM 1661 CA GLN B 3 46.939 -7.547 -22.557 1.00 27.20 C +ATOM 1662 C GLN B 3 45.503 -8.016 -22.338 1.00 21.72 C +ATOM 1663 O GLN B 3 45.288 -9.201 -22.058 1.00 19.43 O +ATOM 1664 CB GLN B 3 47.252 -7.999 -23.988 1.00 33.15 C +ATOM 1665 CG GLN B 3 48.657 -7.857 -24.531 1.00 42.38 C +ATOM 1666 CD GLN B 3 49.030 -6.405 -24.733 1.00 47.78 C +ATOM 1667 OE1 GLN B 3 50.093 -5.961 -24.294 1.00 51.19 O +ATOM 1668 NE2 GLN B 3 48.173 -5.625 -25.397 1.00 49.54 N +ATOM 1669 H GLN B 3 47.747 -9.120 -21.418 1.00 25.75 H +ATOM 1670 HA GLN B 3 46.979 -6.459 -22.502 1.00 27.20 H +ATOM 1671 HB3 GLN B 3 46.557 -7.514 -24.673 1.00 33.15 H +ATOM 1672 HB2 GLN B 3 46.927 -9.032 -24.112 1.00 33.15 H +ATOM 1673 HG3 GLN B 3 48.734 -8.387 -25.480 1.00 42.38 H +ATOM 1674 HG2 GLN B 3 49.361 -8.320 -23.840 1.00 42.38 H +ATOM 1675 HE22 GLN B 3 48.391 -4.651 -25.550 1.00 49.54 H +ATOM 1676 HE21 GLN B 3 47.307 -6.009 -25.747 1.00 49.54 H +ATOM 1677 N LEU B 4 44.503 -7.140 -22.451 1.00 18.99 N +ATOM 1678 CA LEU B 4 43.110 -7.544 -22.475 1.00 17.92 C +ATOM 1679 C LEU B 4 42.532 -6.837 -23.691 1.00 18.96 C +ATOM 1680 O LEU B 4 42.797 -5.648 -23.945 1.00 16.01 O +ATOM 1681 CB LEU B 4 42.339 -7.090 -21.241 1.00 17.45 C +ATOM 1682 CG LEU B 4 42.780 -7.640 -19.889 1.00 18.46 C +ATOM 1683 CD1 LEU B 4 43.783 -6.658 -19.300 1.00 18.71 C +ATOM 1684 CD2 LEU B 4 41.580 -7.822 -18.942 1.00 18.87 C +ATOM 1685 H LEU B 4 44.702 -6.153 -22.524 1.00 18.99 H +ATOM 1686 HA LEU B 4 43.032 -8.625 -22.593 1.00 17.92 H +ATOM 1687 HB3 LEU B 4 41.279 -7.300 -21.384 1.00 17.45 H +ATOM 1688 HB2 LEU B 4 42.338 -6.001 -21.201 1.00 17.45 H +ATOM 1689 HG LEU B 4 43.268 -8.603 -20.037 1.00 18.46 H +ATOM 1690 HD11 LEU B 4 44.121 -7.021 -18.329 1.00 18.71 H +ATOM 1691 HD12 LEU B 4 44.638 -6.565 -19.970 1.00 18.71 H +ATOM 1692 HD13 LEU B 4 43.310 -5.684 -19.178 1.00 18.71 H +ATOM 1693 HD21 LEU B 4 41.927 -8.215 -17.987 1.00 18.87 H +ATOM 1694 HD22 LEU B 4 41.093 -6.860 -18.783 1.00 18.87 H +ATOM 1695 HD23 LEU B 4 40.869 -8.520 -19.385 1.00 18.87 H +ATOM 1696 N GLN B 5 41.743 -7.592 -24.477 1.00 19.13 N +ATOM 1697 CA GLN B 5 41.132 -7.117 -25.706 1.00 20.33 C +ATOM 1698 C GLN B 5 39.691 -7.606 -25.840 1.00 19.91 C +ATOM 1699 O GLN B 5 39.417 -8.815 -25.871 1.00 18.86 O +ATOM 1700 CB GLN B 5 41.879 -7.622 -26.932 1.00 25.21 C +ATOM 1701 CG GLN B 5 43.369 -7.337 -27.069 1.00 33.29 C +ATOM 1702 CD GLN B 5 43.992 -8.075 -28.256 1.00 39.12 C +ATOM 1703 OE1 GLN B 5 44.410 -9.238 -28.170 1.00 39.39 O +ATOM 1704 NE2 GLN B 5 44.055 -7.420 -29.414 1.00 40.55 N +ATOM 1705 H GLN B 5 41.546 -8.550 -24.224 1.00 19.13 H +ATOM 1706 HA GLN B 5 41.139 -6.027 -25.709 1.00 20.33 H +ATOM 1707 HB3 GLN B 5 41.367 -7.273 -27.829 1.00 25.21 H +ATOM 1708 HB2 GLN B 5 41.712 -8.694 -27.033 1.00 25.21 H +ATOM 1709 HG3 GLN B 5 43.880 -7.630 -26.152 1.00 33.29 H +ATOM 1710 HG2 GLN B 5 43.524 -6.265 -27.187 1.00 33.29 H +ATOM 1711 HE22 GLN B 5 44.458 -7.866 -30.225 1.00 40.55 H +ATOM 1712 HE21 GLN B 5 43.700 -6.477 -29.481 1.00 40.55 H +ATOM 1713 N GLU B 6 38.765 -6.661 -25.977 1.00 19.92 N +ATOM 1714 CA GLU B 6 37.349 -6.939 -26.075 1.00 18.54 C +ATOM 1715 C GLU B 6 36.942 -7.092 -27.540 1.00 24.58 C +ATOM 1716 O GLU B 6 37.585 -6.486 -28.407 1.00 24.25 O +ATOM 1717 CB GLU B 6 36.537 -5.801 -25.454 1.00 18.74 C +ATOM 1718 CG GLU B 6 36.816 -5.467 -23.980 1.00 16.98 C +ATOM 1719 CD GLU B 6 37.952 -4.475 -23.746 1.00 18.77 C +ATOM 1720 OE1 GLU B 6 38.670 -4.155 -24.698 1.00 19.74 O +ATOM 1721 OE2 GLU B 6 38.137 -4.017 -22.621 1.00 15.55 O +ATOM 1722 H GLU B 6 39.037 -5.689 -26.018 1.00 19.92 H +ATOM 1723 HA GLU B 6 37.129 -7.866 -25.545 1.00 18.54 H +ATOM 1724 HB3 GLU B 6 35.474 -6.009 -25.579 1.00 18.74 H +ATOM 1725 HB2 GLU B 6 36.663 -4.901 -26.056 1.00 18.74 H +ATOM 1726 HG3 GLU B 6 37.023 -6.388 -23.435 1.00 16.98 H +ATOM 1727 HG2 GLU B 6 35.905 -5.087 -23.518 1.00 16.98 H +ATOM 1728 N SER B 7 35.957 -7.917 -27.876 1.00 21.88 N +ATOM 1729 CA SER B 7 35.436 -8.007 -29.223 1.00 25.12 C +ATOM 1730 C SER B 7 33.958 -8.151 -29.015 1.00 24.40 C +ATOM 1731 O SER B 7 33.534 -8.949 -28.176 1.00 23.02 O +ATOM 1732 CB SER B 7 35.834 -9.243 -29.980 1.00 25.79 C +ATOM 1733 OG SER B 7 37.237 -9.403 -29.964 1.00 34.35 O +ATOM 1734 H SER B 7 35.539 -8.516 -27.178 1.00 21.88 H +ATOM 1735 HA SER B 7 35.666 -7.107 -29.793 1.00 25.12 H +ATOM 1736 HB3 SER B 7 35.489 -9.164 -31.011 1.00 25.79 H +ATOM 1737 HB2 SER B 7 35.364 -10.115 -29.525 1.00 25.79 H +ATOM 1738 HG SER B 7 37.651 -8.640 -30.374 1.00 34.35 H +ATOM 1739 N GLY B 8 33.164 -7.424 -29.773 1.00 24.27 N +ATOM 1740 CA GLY B 8 31.733 -7.529 -29.656 1.00 29.83 C +ATOM 1741 C GLY B 8 31.063 -7.193 -30.970 1.00 31.35 C +ATOM 1742 O GLY B 8 31.726 -6.850 -31.950 1.00 30.61 O +ATOM 1743 H GLY B 8 33.557 -6.783 -30.447 1.00 24.27 H +ATOM 1744 HA3 GLY B 8 31.381 -6.845 -28.884 1.00 29.83 H +ATOM 1745 HA2 GLY B 8 31.466 -8.544 -29.362 1.00 29.83 H +ATOM 1746 N PRO B 9 29.739 -7.237 -31.001 1.00 34.08 N +ATOM 1747 CA PRO B 9 28.944 -7.056 -32.203 1.00 34.93 C +ATOM 1748 C PRO B 9 28.795 -5.617 -32.718 1.00 35.77 C +ATOM 1749 O PRO B 9 28.381 -5.410 -33.866 1.00 38.03 O +ATOM 1750 CB PRO B 9 27.643 -7.726 -31.801 1.00 36.49 C +ATOM 1751 CG PRO B 9 27.476 -7.314 -30.361 1.00 35.68 C +ATOM 1752 CD PRO B 9 28.893 -7.465 -29.823 1.00 34.74 C +ATOM 1753 HA PRO B 9 29.396 -7.651 -32.997 1.00 34.93 H +ATOM 1754 HB3 PRO B 9 27.764 -8.808 -31.854 1.00 36.49 H +ATOM 1755 HB2 PRO B 9 26.827 -7.310 -32.391 1.00 36.49 H +ATOM 1756 HG3 PRO B 9 26.824 -8.027 -29.857 1.00 35.68 H +ATOM 1757 HG2 PRO B 9 27.187 -6.264 -30.320 1.00 35.68 H +ATOM 1758 HD2 PRO B 9 29.084 -6.685 -29.086 1.00 34.74 H +ATOM 1759 HD3 PRO B 9 29.037 -8.486 -29.468 1.00 34.74 H +ATOM 1760 N GLY B 10 29.065 -4.574 -31.928 1.00 34.43 N +ATOM 1761 CA GLY B 10 28.936 -3.210 -32.416 1.00 35.65 C +ATOM 1762 C GLY B 10 27.511 -2.651 -32.393 1.00 36.17 C +ATOM 1763 O GLY B 10 27.255 -1.579 -31.830 1.00 36.70 O +ATOM 1764 H GLY B 10 29.364 -4.726 -30.975 1.00 34.43 H +ATOM 1765 HA3 GLY B 10 29.330 -3.151 -33.430 1.00 35.65 H +ATOM 1766 HA2 GLY B 10 29.589 -2.557 -31.838 1.00 35.65 H +ATOM 1767 N LEU B 11 26.537 -3.320 -32.982 1.00 38.26 N +ATOM 1768 CA LEU B 11 25.178 -2.825 -33.033 1.00 38.53 C +ATOM 1769 C LEU B 11 24.292 -4.023 -32.758 1.00 37.80 C +ATOM 1770 O LEU B 11 24.597 -5.134 -33.209 1.00 35.67 O +ATOM 1771 CB LEU B 11 24.930 -2.247 -34.424 1.00 39.51 C +ATOM 1772 CG LEU B 11 23.525 -1.829 -34.851 1.00 40.92 C +ATOM 1773 CD1 LEU B 11 23.050 -0.608 -34.088 1.00 40.25 C +ATOM 1774 CD2 LEU B 11 23.563 -1.495 -36.324 1.00 40.59 C +ATOM 1775 H LEU B 11 26.728 -4.211 -33.418 1.00 38.26 H +ATOM 1776 HA LEU B 11 25.026 -2.059 -32.272 1.00 38.53 H +ATOM 1777 HB3 LEU B 11 25.336 -2.932 -35.168 1.00 39.51 H +ATOM 1778 HB2 LEU B 11 25.611 -1.412 -34.586 1.00 39.51 H +ATOM 1779 HG LEU B 11 22.833 -2.654 -34.683 1.00 40.92 H +ATOM 1780 HD11 LEU B 11 22.047 -0.340 -34.419 1.00 40.25 H +ATOM 1781 HD12 LEU B 11 23.033 -0.830 -33.021 1.00 40.25 H +ATOM 1782 HD13 LEU B 11 23.728 0.225 -34.275 1.00 40.25 H +ATOM 1783 HD21 LEU B 11 22.569 -1.193 -36.654 1.00 40.59 H +ATOM 1784 HD22 LEU B 11 24.266 -0.679 -36.494 1.00 40.59 H +ATOM 1785 HD23 LEU B 11 23.882 -2.372 -36.888 1.00 40.59 H +ATOM 1786 N VAL B 12 23.257 -3.839 -31.940 1.00 39.59 N +ATOM 1787 CA VAL B 12 22.271 -4.881 -31.667 1.00 41.95 C +ATOM 1788 C VAL B 12 20.872 -4.296 -31.475 1.00 43.34 C +ATOM 1789 O VAL B 12 20.682 -3.147 -31.065 1.00 43.22 O +ATOM 1790 CB VAL B 12 22.607 -5.713 -30.387 1.00 42.89 C +ATOM 1791 CG1 VAL B 12 23.687 -6.740 -30.672 1.00 41.91 C +ATOM 1792 CG2 VAL B 12 23.075 -4.783 -29.280 1.00 43.84 C +ATOM 1793 H VAL B 12 23.130 -2.949 -31.479 1.00 39.59 H +ATOM 1794 HA VAL B 12 22.245 -5.560 -32.520 1.00 41.95 H +ATOM 1795 HB VAL B 12 21.707 -6.230 -30.056 1.00 42.89 H +ATOM 1796 HG11 VAL B 12 23.901 -7.304 -29.764 1.00 41.91 H +ATOM 1797 HG12 VAL B 12 23.345 -7.421 -31.451 1.00 41.91 H +ATOM 1798 HG13 VAL B 12 24.592 -6.233 -31.006 1.00 41.91 H +ATOM 1799 HG21 VAL B 12 23.308 -5.366 -28.389 1.00 43.84 H +ATOM 1800 HG22 VAL B 12 23.966 -4.248 -29.607 1.00 43.84 H +ATOM 1801 HG23 VAL B 12 22.286 -4.067 -29.049 1.00 43.84 H +ATOM 1802 N ALA B 13 19.872 -5.077 -31.841 1.00 46.83 N +ATOM 1803 CA ALA B 13 18.484 -4.722 -31.639 1.00 52.22 C +ATOM 1804 C ALA B 13 18.092 -5.325 -30.300 1.00 56.28 C +ATOM 1805 O ALA B 13 18.659 -6.360 -29.933 1.00 55.25 O +ATOM 1806 CB ALA B 13 17.600 -5.341 -32.705 1.00 52.99 C +ATOM 1807 H ALA B 13 20.061 -5.965 -32.283 1.00 46.83 H +ATOM 1808 HA ALA B 13 18.364 -3.639 -31.622 1.00 52.22 H +ATOM 1809 HB1 ALA B 13 16.563 -5.057 -32.528 1.00 52.99 H +ATOM 1810 HB2 ALA B 13 17.911 -4.985 -33.687 1.00 52.99 H +ATOM 1811 HB3 ALA B 13 17.690 -6.427 -32.667 1.00 52.99 H +ATOM 1812 N PRO B 14 17.145 -4.771 -29.534 1.00 60.84 N +ATOM 1813 CA PRO B 14 16.547 -5.369 -28.342 1.00 64.14 C +ATOM 1814 C PRO B 14 16.153 -6.843 -28.395 1.00 66.81 C +ATOM 1815 O PRO B 14 16.031 -7.505 -27.363 1.00 69.08 O +ATOM 1816 CB PRO B 14 15.377 -4.453 -28.053 1.00 64.08 C +ATOM 1817 CG PRO B 14 15.955 -3.097 -28.385 1.00 63.67 C +ATOM 1818 CD PRO B 14 16.679 -3.397 -29.686 1.00 62.76 C +ATOM 1819 HA PRO B 14 17.261 -5.252 -27.527 1.00 64.14 H +ATOM 1820 HB3 PRO B 14 15.145 -4.493 -26.989 1.00 64.08 H +ATOM 1821 HB2 PRO B 14 14.567 -4.677 -28.747 1.00 64.08 H +ATOM 1822 HG3 PRO B 14 16.686 -2.824 -27.624 1.00 63.67 H +ATOM 1823 HG2 PRO B 14 15.141 -2.400 -28.582 1.00 63.67 H +ATOM 1824 HD2 PRO B 14 15.971 -3.345 -30.513 1.00 62.76 H +ATOM 1825 HD3 PRO B 14 17.538 -2.733 -29.782 1.00 62.76 H +ATOM 1826 N SER B 15 15.900 -7.359 -29.591 1.00 68.61 N +ATOM 1827 CA SER B 15 15.580 -8.758 -29.785 1.00 69.42 C +ATOM 1828 C SER B 15 16.791 -9.684 -29.700 1.00 67.74 C +ATOM 1829 O SER B 15 16.649 -10.907 -29.758 1.00 66.97 O +ATOM 1830 CB SER B 15 14.890 -8.847 -31.134 1.00 72.40 C +ATOM 1831 OG SER B 15 13.829 -7.885 -31.153 1.00 75.68 O +ATOM 1832 H SER B 15 15.926 -6.770 -30.411 1.00 68.61 H +ATOM 1833 HA SER B 15 14.867 -9.056 -29.016 1.00 69.42 H +ATOM 1834 HB3 SER B 15 14.476 -9.847 -31.264 1.00 72.40 H +ATOM 1835 HB2 SER B 15 15.605 -8.614 -31.923 1.00 72.40 H +ATOM 1836 HG SER B 15 13.377 -7.923 -31.999 1.00 75.68 H +ATOM 1837 N GLN B 16 18.010 -9.162 -29.593 1.00 66.91 N +ATOM 1838 CA GLN B 16 19.181 -10.012 -29.483 1.00 65.84 C +ATOM 1839 C GLN B 16 19.700 -9.964 -28.059 1.00 64.27 C +ATOM 1840 O GLN B 16 19.323 -9.115 -27.244 1.00 64.24 O +ATOM 1841 CB GLN B 16 20.291 -9.544 -30.391 1.00 67.07 C +ATOM 1842 CG GLN B 16 20.019 -9.769 -31.852 1.00 68.31 C +ATOM 1843 CD GLN B 16 20.501 -8.579 -32.657 1.00 69.64 C +ATOM 1844 OE1 GLN B 16 19.742 -7.645 -32.895 1.00 69.73 O +ATOM 1845 NE2 GLN B 16 21.757 -8.502 -33.067 1.00 69.99 N +ATOM 1846 H GLN B 16 18.131 -8.159 -29.587 1.00 66.91 H +ATOM 1847 HA GLN B 16 18.911 -11.037 -29.737 1.00 65.84 H +ATOM 1848 HB3 GLN B 16 21.219 -10.044 -30.115 1.00 67.07 H +ATOM 1849 HB2 GLN B 16 20.478 -8.484 -30.217 1.00 67.07 H +ATOM 1850 HG3 GLN B 16 18.948 -9.902 -32.006 1.00 68.31 H +ATOM 1851 HG2 GLN B 16 20.540 -10.667 -32.184 1.00 68.31 H +ATOM 1852 HE22 GLN B 16 22.065 -7.703 -33.603 1.00 69.99 H +ATOM 1853 HE21 GLN B 16 22.407 -9.242 -32.844 1.00 69.99 H +ATOM 1854 N SER B 17 20.517 -10.967 -27.770 1.00 62.01 N +ATOM 1855 CA SER B 17 21.264 -11.028 -26.539 1.00 60.96 C +ATOM 1856 C SER B 17 22.661 -10.568 -26.930 1.00 58.87 C +ATOM 1857 O SER B 17 23.133 -10.839 -28.036 1.00 62.15 O +ATOM 1858 CB SER B 17 21.301 -12.454 -26.014 1.00 62.19 C +ATOM 1859 OG SER B 17 19.995 -12.871 -25.624 1.00 65.40 O +ATOM 1860 H SER B 17 20.634 -11.727 -28.424 1.00 62.01 H +ATOM 1861 HA SER B 17 20.833 -10.357 -25.796 1.00 60.96 H +ATOM 1862 HB3 SER B 17 21.971 -12.508 -25.156 1.00 62.19 H +ATOM 1863 HB2 SER B 17 21.677 -13.118 -26.793 1.00 62.19 H +ATOM 1864 HG SER B 17 19.666 -12.291 -24.933 1.00 65.40 H +ATOM 1865 N LEU B 18 23.321 -9.797 -26.094 1.00 54.59 N +ATOM 1866 CA LEU B 18 24.672 -9.341 -26.316 1.00 47.06 C +ATOM 1867 C LEU B 18 25.678 -10.351 -25.760 1.00 43.94 C +ATOM 1868 O LEU B 18 25.498 -10.866 -24.649 1.00 41.36 O +ATOM 1869 CB LEU B 18 24.798 -8.012 -25.618 1.00 46.52 C +ATOM 1870 CG LEU B 18 26.165 -7.403 -25.507 1.00 46.76 C +ATOM 1871 CD1 LEU B 18 26.587 -6.916 -26.876 1.00 47.89 C +ATOM 1872 CD2 LEU B 18 26.150 -6.288 -24.479 1.00 48.16 C +ATOM 1873 H LEU B 18 22.883 -9.489 -25.237 1.00 54.59 H +ATOM 1874 HA LEU B 18 24.841 -9.209 -27.385 1.00 47.06 H +ATOM 1875 HB3 LEU B 18 24.359 -8.088 -24.623 1.00 46.52 H +ATOM 1876 HB2 LEU B 18 24.125 -7.296 -26.089 1.00 46.52 H +ATOM 1877 HG LEU B 18 26.864 -8.172 -25.179 1.00 46.76 H +ATOM 1878 HD11 LEU B 18 27.580 -6.470 -26.813 1.00 47.89 H +ATOM 1879 HD12 LEU B 18 26.610 -7.756 -27.570 1.00 47.89 H +ATOM 1880 HD13 LEU B 18 25.876 -6.171 -27.232 1.00 47.89 H +ATOM 1881 HD21 LEU B 18 27.145 -5.850 -24.403 1.00 48.16 H +ATOM 1882 HD22 LEU B 18 25.438 -5.521 -24.784 1.00 48.16 H +ATOM 1883 HD23 LEU B 18 25.856 -6.691 -23.510 1.00 48.16 H +ATOM 1884 N SER B 19 26.722 -10.677 -26.517 1.00 38.77 N +ATOM 1885 CA SER B 19 27.820 -11.445 -25.983 1.00 34.30 C +ATOM 1886 C SER B 19 29.073 -10.645 -26.333 1.00 30.03 C +ATOM 1887 O SER B 19 29.217 -10.185 -27.471 1.00 30.32 O +ATOM 1888 CB SER B 19 27.866 -12.832 -26.614 1.00 34.61 C +ATOM 1889 OG SER B 19 28.761 -13.641 -25.848 1.00 39.95 O +ATOM 1890 H SER B 19 26.755 -10.386 -27.484 1.00 38.77 H +ATOM 1891 HA SER B 19 27.723 -11.531 -24.901 1.00 34.30 H +ATOM 1892 HB3 SER B 19 28.233 -12.753 -27.637 1.00 34.61 H +ATOM 1893 HB2 SER B 19 26.870 -13.273 -26.593 1.00 34.61 H +ATOM 1894 HG SER B 19 28.445 -13.700 -24.944 1.00 39.95 H +ATOM 1895 N ILE B 20 29.963 -10.367 -25.388 1.00 25.30 N +ATOM 1896 CA ILE B 20 31.210 -9.658 -25.660 1.00 21.96 C +ATOM 1897 C ILE B 20 32.301 -10.574 -25.133 1.00 20.59 C +ATOM 1898 O ILE B 20 32.121 -11.204 -24.079 1.00 20.23 O +ATOM 1899 CB ILE B 20 31.217 -8.302 -24.917 1.00 22.29 C +ATOM 1900 CG1 ILE B 20 30.104 -7.433 -25.478 1.00 24.10 C +ATOM 1901 CG2 ILE B 20 32.561 -7.585 -25.090 1.00 21.68 C +ATOM 1902 CD1 ILE B 20 29.893 -6.119 -24.724 1.00 26.49 C +ATOM 1903 H ILE B 20 29.791 -10.649 -24.433 1.00 25.30 H +ATOM 1904 HA ILE B 20 31.331 -9.503 -26.732 1.00 21.96 H +ATOM 1905 HB ILE B 20 31.037 -8.474 -23.856 1.00 22.29 H +ATOM 1906 HG13 ILE B 20 29.173 -7.999 -25.485 1.00 24.10 H +ATOM 1907 HG12 ILE B 20 30.307 -7.219 -26.527 1.00 24.10 H +ATOM 1908 HG21 ILE B 20 32.538 -6.634 -24.557 1.00 21.68 H +ATOM 1909 HG22 ILE B 20 33.360 -8.207 -24.687 1.00 21.68 H +ATOM 1910 HG23 ILE B 20 32.742 -7.403 -26.149 1.00 21.68 H +ATOM 1911 HD11 ILE B 20 29.081 -5.559 -25.189 1.00 26.49 H +ATOM 1912 HD12 ILE B 20 29.639 -6.332 -23.686 1.00 26.49 H +ATOM 1913 HD13 ILE B 20 30.808 -5.528 -24.760 1.00 26.49 H +ATOM 1914 N THR B 21 33.419 -10.659 -25.849 1.00 18.91 N +ATOM 1915 CA THR B 21 34.545 -11.459 -25.428 1.00 18.64 C +ATOM 1916 C THR B 21 35.690 -10.573 -24.966 1.00 19.08 C +ATOM 1917 O THR B 21 35.922 -9.491 -25.505 1.00 21.49 O +ATOM 1918 CB THR B 21 35.061 -12.327 -26.602 1.00 20.53 C +ATOM 1919 OG1 THR B 21 33.946 -13.060 -27.059 1.00 21.29 O +ATOM 1920 CG2 THR B 21 36.196 -13.269 -26.209 1.00 20.56 C +ATOM 1921 H THR B 21 33.501 -10.153 -26.720 1.00 18.91 H +ATOM 1922 HA THR B 21 34.239 -12.108 -24.608 1.00 18.64 H +ATOM 1923 HB THR B 21 35.406 -11.672 -27.402 1.00 20.53 H +ATOM 1924 HG1 THR B 21 33.607 -13.606 -26.346 1.00 21.29 H +ATOM 1925 HG21 THR B 21 36.508 -13.846 -27.080 1.00 20.56 H +ATOM 1926 HG22 THR B 21 37.040 -12.687 -25.838 1.00 20.56 H +ATOM 1927 HG23 THR B 21 35.852 -13.947 -25.428 1.00 20.56 H +ATOM 1928 N CYS B 22 36.360 -10.997 -23.907 1.00 18.98 N +ATOM 1929 CA CYS B 22 37.608 -10.410 -23.456 1.00 18.64 C +ATOM 1930 C CYS B 22 38.695 -11.498 -23.592 1.00 18.66 C +ATOM 1931 O CYS B 22 38.639 -12.546 -22.922 1.00 16.86 O +ATOM 1932 CB CYS B 22 37.426 -9.970 -22.005 1.00 16.43 C +ATOM 1933 SG CYS B 22 38.883 -9.277 -21.241 1.00 15.81 S +ATOM 1934 H CYS B 22 36.007 -11.771 -23.363 1.00 18.98 H +ATOM 1935 HA CYS B 22 37.861 -9.551 -24.077 1.00 18.64 H +ATOM 1936 HB3 CYS B 22 37.076 -10.816 -21.413 1.00 16.43 H +ATOM 1937 HB2 CYS B 22 36.610 -9.249 -21.946 1.00 16.43 H +ATOM 1938 N THR B 23 39.674 -11.301 -24.488 1.00 18.57 N +ATOM 1939 CA THR B 23 40.733 -12.280 -24.667 1.00 16.02 C +ATOM 1940 C THR B 23 41.916 -11.676 -23.943 1.00 15.54 C +ATOM 1941 O THR B 23 42.279 -10.510 -24.167 1.00 17.82 O +ATOM 1942 CB THR B 23 41.030 -12.490 -26.175 1.00 16.44 C +ATOM 1943 OG1 THR B 23 39.787 -12.737 -26.829 1.00 17.39 O +ATOM 1944 CG2 THR B 23 41.979 -13.670 -26.408 1.00 16.22 C +ATOM 1945 H THR B 23 39.682 -10.462 -25.051 1.00 18.57 H +ATOM 1946 HA THR B 23 40.452 -13.226 -24.204 1.00 16.02 H +ATOM 1947 HB THR B 23 41.477 -11.583 -26.583 1.00 16.44 H +ATOM 1948 HG1 THR B 23 39.204 -11.984 -26.705 1.00 17.39 H +ATOM 1949 HG21 THR B 23 42.162 -13.784 -27.476 1.00 16.22 H +ATOM 1950 HG22 THR B 23 42.923 -13.484 -25.896 1.00 16.22 H +ATOM 1951 HG23 THR B 23 41.528 -14.582 -26.018 1.00 16.22 H +ATOM 1952 N VAL B 24 42.519 -12.423 -23.032 1.00 14.49 N +ATOM 1953 CA VAL B 24 43.634 -11.914 -22.258 1.00 16.60 C +ATOM 1954 C VAL B 24 44.939 -12.611 -22.601 1.00 17.12 C +ATOM 1955 O VAL B 24 44.912 -13.704 -23.176 1.00 17.36 O +ATOM 1956 CB VAL B 24 43.333 -12.056 -20.722 1.00 14.50 C +ATOM 1957 CG1 VAL B 24 41.934 -11.511 -20.494 1.00 15.78 C +ATOM 1958 CG2 VAL B 24 43.401 -13.487 -20.193 1.00 13.45 C +ATOM 1959 H VAL B 24 42.204 -13.368 -22.865 1.00 14.49 H +ATOM 1960 HA VAL B 24 43.747 -10.854 -22.484 1.00 16.60 H +ATOM 1961 HB VAL B 24 44.043 -11.443 -20.167 1.00 14.50 H +ATOM 1962 HG11 VAL B 24 41.681 -11.589 -19.437 1.00 15.78 H +ATOM 1963 HG12 VAL B 24 41.897 -10.465 -20.799 1.00 15.78 H +ATOM 1964 HG13 VAL B 24 41.219 -12.086 -21.082 1.00 15.78 H +ATOM 1965 HG21 VAL B 24 43.180 -13.491 -19.126 1.00 13.45 H +ATOM 1966 HG22 VAL B 24 42.671 -14.104 -20.717 1.00 13.45 H +ATOM 1967 HG23 VAL B 24 44.401 -13.889 -20.358 1.00 13.45 H +ATOM 1968 N SER B 25 46.075 -12.015 -22.286 1.00 17.39 N +ATOM 1969 CA SER B 25 47.344 -12.667 -22.446 1.00 19.25 C +ATOM 1970 C SER B 25 48.303 -12.061 -21.459 1.00 17.98 C +ATOM 1971 O SER B 25 48.153 -10.926 -20.978 1.00 20.09 O +ATOM 1972 CB SER B 25 47.880 -12.500 -23.887 1.00 21.21 C +ATOM 1973 OG SER B 25 47.967 -11.154 -24.317 1.00 27.74 O +ATOM 1974 H SER B 25 46.067 -11.073 -21.921 1.00 17.39 H +ATOM 1975 HA SER B 25 47.230 -13.729 -22.228 1.00 19.25 H +ATOM 1976 HB3 SER B 25 47.246 -13.059 -24.575 1.00 21.21 H +ATOM 1977 HB2 SER B 25 48.861 -12.968 -23.964 1.00 21.21 H +ATOM 1978 HG SER B 25 48.133 -10.586 -23.561 1.00 27.74 H +ATOM 1979 N GLY B 26 49.302 -12.861 -21.096 1.00 18.74 N +ATOM 1980 CA GLY B 26 50.342 -12.415 -20.205 1.00 17.82 C +ATOM 1981 C GLY B 26 50.004 -12.825 -18.786 1.00 20.01 C +ATOM 1982 O GLY B 26 50.861 -12.595 -17.940 1.00 23.03 O +ATOM 1983 H GLY B 26 49.344 -13.807 -21.447 1.00 18.74 H +ATOM 1984 HA3 GLY B 26 50.426 -11.330 -20.259 1.00 17.82 H +ATOM 1985 HA2 GLY B 26 51.290 -12.867 -20.498 1.00 17.82 H +ATOM 1986 N PHE B 27 48.849 -13.425 -18.455 1.00 18.56 N +ATOM 1987 CA PHE B 27 48.563 -13.904 -17.096 1.00 17.73 C +ATOM 1988 C PHE B 27 47.537 -15.026 -17.154 1.00 18.21 C +ATOM 1989 O PHE B 27 46.823 -15.173 -18.157 1.00 21.31 O +ATOM 1990 CB PHE B 27 48.013 -12.780 -16.193 1.00 16.41 C +ATOM 1991 CG PHE B 27 46.679 -12.194 -16.654 1.00 17.14 C +ATOM 1992 CD1 PHE B 27 46.652 -11.247 -17.665 1.00 16.29 C +ATOM 1993 CD2 PHE B 27 45.499 -12.593 -16.041 1.00 15.85 C +ATOM 1994 CE1 PHE B 27 45.449 -10.689 -18.055 1.00 15.84 C +ATOM 1995 CE2 PHE B 27 44.295 -12.052 -16.430 1.00 14.26 C +ATOM 1996 CZ PHE B 27 44.279 -11.097 -17.436 1.00 17.50 C +ATOM 1997 H PHE B 27 48.133 -13.563 -19.154 1.00 18.56 H +ATOM 1998 HA PHE B 27 49.483 -14.290 -16.657 1.00 17.73 H +ATOM 1999 HB3 PHE B 27 48.752 -11.982 -16.119 1.00 16.41 H +ATOM 2000 HB2 PHE B 27 47.911 -13.153 -15.174 1.00 16.41 H +ATOM 2001 HD1 PHE B 27 47.570 -10.946 -18.147 1.00 16.29 H +ATOM 2002 HD2 PHE B 27 45.523 -13.332 -15.254 1.00 15.85 H +ATOM 2003 HE1 PHE B 27 45.428 -9.943 -18.835 1.00 15.84 H +ATOM 2004 HE2 PHE B 27 43.380 -12.372 -15.954 1.00 14.26 H +ATOM 2005 HZ PHE B 27 43.333 -10.670 -17.735 1.00 17.50 H +ATOM 2006 N SER B 28 47.411 -15.830 -16.114 1.00 19.56 N +ATOM 2007 CA SER B 28 46.436 -16.908 -16.082 1.00 21.23 C +ATOM 2008 C SER B 28 45.113 -16.433 -15.456 1.00 20.62 C +ATOM 2009 O SER B 28 45.106 -15.719 -14.443 1.00 20.30 O +ATOM 2010 CB SER B 28 46.968 -18.081 -15.260 1.00 23.53 C +ATOM 2011 OG SER B 28 46.024 -19.159 -15.232 1.00 30.58 O +ATOM 2012 H SER B 28 48.003 -15.706 -15.305 1.00 19.56 H +ATOM 2013 HA SER B 28 46.246 -17.245 -17.101 1.00 21.23 H +ATOM 2014 HB3 SER B 28 47.170 -17.749 -14.242 1.00 23.53 H +ATOM 2015 HB2 SER B 28 47.906 -18.431 -15.692 1.00 23.53 H +ATOM 2016 HG SER B 28 46.279 -19.825 -15.874 1.00 30.58 H +ATOM 2017 N LEU B 29 43.993 -16.911 -16.000 1.00 18.64 N +ATOM 2018 CA LEU B 29 42.710 -16.543 -15.451 1.00 20.70 C +ATOM 2019 C LEU B 29 42.420 -17.248 -14.128 1.00 22.76 C +ATOM 2020 O LEU B 29 41.528 -16.831 -13.382 1.00 22.97 O +ATOM 2021 CB LEU B 29 41.611 -16.838 -16.474 1.00 17.15 C +ATOM 2022 CG LEU B 29 41.524 -15.822 -17.629 1.00 17.50 C +ATOM 2023 CD1 LEU B 29 40.508 -16.336 -18.618 1.00 17.62 C +ATOM 2024 CD2 LEU B 29 41.183 -14.413 -17.115 1.00 16.81 C +ATOM 2025 H LEU B 29 44.043 -17.531 -16.796 1.00 18.64 H +ATOM 2026 HA LEU B 29 42.718 -15.469 -15.266 1.00 20.70 H +ATOM 2027 HB3 LEU B 29 40.648 -16.889 -15.965 1.00 17.15 H +ATOM 2028 HB2 LEU B 29 41.757 -17.838 -16.883 1.00 17.15 H +ATOM 2029 HG LEU B 29 42.494 -15.781 -18.124 1.00 17.50 H +ATOM 2030 HD11 LEU B 29 40.424 -15.636 -19.450 1.00 17.62 H +ATOM 2031 HD12 LEU B 29 40.825 -17.309 -18.993 1.00 17.62 H +ATOM 2032 HD13 LEU B 29 39.540 -16.435 -18.127 1.00 17.62 H +ATOM 2033 HD21 LEU B 29 41.130 -13.722 -17.956 1.00 16.81 H +ATOM 2034 HD22 LEU B 29 40.221 -14.436 -16.602 1.00 16.81 H +ATOM 2035 HD23 LEU B 29 41.956 -14.082 -16.422 1.00 16.81 H +ATOM 2036 N THR B 30 43.187 -18.280 -13.751 1.00 21.64 N +ATOM 2037 CA THR B 30 42.976 -18.901 -12.451 1.00 23.14 C +ATOM 2038 C THR B 30 43.527 -18.003 -11.315 1.00 24.00 C +ATOM 2039 O THR B 30 43.037 -18.018 -10.171 1.00 26.72 O +ATOM 2040 CB THR B 30 43.653 -20.318 -12.432 1.00 22.79 C +ATOM 2041 OG1 THR B 30 45.053 -20.150 -12.606 1.00 26.08 O +ATOM 2042 CG2 THR B 30 43.137 -21.222 -13.536 1.00 24.32 C +ATOM 2043 H THR B 30 43.909 -18.625 -14.368 1.00 21.64 H +ATOM 2044 HA THR B 30 41.904 -19.029 -12.300 1.00 23.14 H +ATOM 2045 HB THR B 30 43.467 -20.790 -11.467 1.00 22.79 H +ATOM 2046 HG1 THR B 30 45.495 -20.993 -12.479 1.00 26.08 H +ATOM 2047 HG21 THR B 30 43.637 -22.189 -13.478 1.00 24.32 H +ATOM 2048 HG22 THR B 30 42.062 -21.362 -13.419 1.00 24.32 H +ATOM 2049 HG23 THR B 30 43.340 -20.766 -14.505 1.00 24.32 H +ATOM 2050 N GLY B 31 44.524 -17.137 -11.566 1.00 20.88 N +ATOM 2051 CA GLY B 31 45.126 -16.338 -10.518 1.00 15.23 C +ATOM 2052 C GLY B 31 44.585 -14.934 -10.391 1.00 15.33 C +ATOM 2053 O GLY B 31 45.027 -14.213 -9.484 1.00 15.41 O +ATOM 2054 H GLY B 31 44.874 -17.029 -12.507 1.00 20.88 H +ATOM 2055 HA3 GLY B 31 46.204 -16.296 -10.671 1.00 15.23 H +ATOM 2056 HA2 GLY B 31 45.017 -16.854 -9.564 1.00 15.23 H +ATOM 2057 N TYR B 32 43.658 -14.490 -11.249 1.00 15.13 N +ATOM 2058 CA TYR B 32 43.196 -13.097 -11.238 1.00 14.68 C +ATOM 2059 C TYR B 32 41.710 -12.987 -11.520 1.00 14.32 C +ATOM 2060 O TYR B 32 41.143 -13.846 -12.189 1.00 17.57 O +ATOM 2061 CB TYR B 32 43.891 -12.222 -12.307 1.00 15.70 C +ATOM 2062 CG TYR B 32 45.370 -12.107 -12.070 1.00 16.43 C +ATOM 2063 CD1 TYR B 32 46.196 -13.092 -12.594 1.00 16.49 C +ATOM 2064 CD2 TYR B 32 45.858 -11.081 -11.286 1.00 16.88 C +ATOM 2065 CE1 TYR B 32 47.535 -13.059 -12.321 1.00 19.32 C +ATOM 2066 CE2 TYR B 32 47.200 -11.036 -11.012 1.00 18.33 C +ATOM 2067 CZ TYR B 32 48.011 -12.032 -11.533 1.00 21.50 C +ATOM 2068 OH TYR B 32 49.354 -12.005 -11.246 1.00 24.53 O +ATOM 2069 H TYR B 32 43.256 -15.120 -11.929 1.00 15.13 H +ATOM 2070 HA TYR B 32 43.397 -12.671 -10.255 1.00 14.68 H +ATOM 2071 HB3 TYR B 32 43.445 -11.227 -12.307 1.00 15.70 H +ATOM 2072 HB2 TYR B 32 43.714 -12.648 -13.295 1.00 15.70 H +ATOM 2073 HD1 TYR B 32 45.779 -13.874 -13.211 1.00 16.49 H +ATOM 2074 HD2 TYR B 32 45.185 -10.330 -10.899 1.00 16.88 H +ATOM 2075 HE1 TYR B 32 48.186 -13.823 -12.719 1.00 19.32 H +ATOM 2076 HE2 TYR B 32 47.601 -10.238 -10.404 1.00 18.33 H +ATOM 2077 HH TYR B 32 49.556 -11.219 -10.733 1.00 24.53 H +ATOM 2078 N GLY B 33 41.065 -11.924 -11.044 1.00 14.65 N +ATOM 2079 CA GLY B 33 39.686 -11.730 -11.411 1.00 14.80 C +ATOM 2080 C GLY B 33 39.614 -10.832 -12.656 1.00 15.72 C +ATOM 2081 O GLY B 33 40.567 -10.108 -12.987 1.00 15.72 O +ATOM 2082 H GLY B 33 41.543 -11.273 -10.438 1.00 14.65 H +ATOM 2083 HA3 GLY B 33 39.155 -11.252 -10.588 1.00 14.80 H +ATOM 2084 HA2 GLY B 33 39.230 -12.695 -11.632 1.00 14.80 H +ATOM 2085 N VAL B 34 38.517 -10.854 -13.395 1.00 14.94 N +ATOM 2086 CA VAL B 34 38.293 -9.944 -14.502 1.00 14.19 C +ATOM 2087 C VAL B 34 36.941 -9.277 -14.227 1.00 14.07 C +ATOM 2088 O VAL B 34 35.942 -9.925 -13.908 1.00 12.92 O +ATOM 2089 CB VAL B 34 38.247 -10.687 -15.870 1.00 13.39 C +ATOM 2090 CG1 VAL B 34 37.964 -9.743 -17.027 1.00 14.11 C +ATOM 2091 CG2 VAL B 34 39.625 -11.287 -16.147 1.00 16.22 C +ATOM 2092 H VAL B 34 37.789 -11.526 -13.198 1.00 14.94 H +ATOM 2093 HA VAL B 34 39.078 -9.188 -14.521 1.00 14.19 H +ATOM 2094 HB VAL B 34 37.496 -11.476 -15.841 1.00 13.39 H +ATOM 2095 HG11 VAL B 34 37.942 -10.307 -17.960 1.00 14.11 H +ATOM 2096 HG12 VAL B 34 37.000 -9.258 -16.873 1.00 14.11 H +ATOM 2097 HG13 VAL B 34 38.747 -8.986 -17.079 1.00 14.11 H +ATOM 2098 HG21 VAL B 34 39.608 -11.811 -17.103 1.00 16.22 H +ATOM 2099 HG22 VAL B 34 40.368 -10.490 -16.183 1.00 16.22 H +ATOM 2100 HG23 VAL B 34 39.883 -11.988 -15.353 1.00 16.22 H +ATOM 2101 N ASN B 35 36.908 -7.952 -14.298 1.00 12.04 N +ATOM 2102 CA ASN B 35 35.716 -7.133 -14.065 1.00 12.50 C +ATOM 2103 C ASN B 35 35.261 -6.595 -15.412 1.00 14.12 C +ATOM 2104 O ASN B 35 36.049 -6.454 -16.362 1.00 15.61 O +ATOM 2105 CB ASN B 35 36.000 -5.913 -13.189 1.00 12.12 C +ATOM 2106 CG ASN B 35 36.279 -6.196 -11.729 1.00 14.94 C +ATOM 2107 OD1 ASN B 35 35.683 -5.576 -10.848 1.00 11.60 O +ATOM 2108 ND2 ASN B 35 37.179 -7.104 -11.354 1.00 13.74 N +ATOM 2109 H ASN B 35 37.746 -7.437 -14.527 1.00 12.04 H +ATOM 2110 HA ASN B 35 34.927 -7.739 -13.618 1.00 12.50 H +ATOM 2111 HB3 ASN B 35 35.168 -5.213 -13.267 1.00 12.12 H +ATOM 2112 HB2 ASN B 35 36.834 -5.353 -13.612 1.00 12.12 H +ATOM 2113 HD22 ASN B 35 37.346 -7.274 -10.373 1.00 13.74 H +ATOM 2114 HD21 ASN B 35 37.694 -7.623 -12.051 1.00 13.74 H +ATOM 2115 N TRP B 36 33.994 -6.241 -15.480 1.00 12.47 N +ATOM 2116 CA TRP B 36 33.417 -5.665 -16.660 1.00 12.22 C +ATOM 2117 C TRP B 36 32.828 -4.341 -16.173 1.00 15.10 C +ATOM 2118 O TRP B 36 32.183 -4.258 -15.108 1.00 10.70 O +ATOM 2119 CB TRP B 36 32.319 -6.588 -17.212 1.00 14.82 C +ATOM 2120 CG TRP B 36 32.823 -7.791 -17.999 1.00 15.53 C +ATOM 2121 CD1 TRP B 36 32.881 -9.043 -17.458 1.00 17.47 C +ATOM 2122 CD2 TRP B 36 33.210 -7.765 -19.319 1.00 16.99 C +ATOM 2123 NE1 TRP B 36 33.295 -9.810 -18.442 1.00 18.58 N +ATOM 2124 CE2 TRP B 36 33.501 -9.099 -19.559 1.00 17.54 C +ATOM 2125 CE3 TRP B 36 33.342 -6.798 -20.310 1.00 17.26 C +ATOM 2126 CZ2 TRP B 36 33.925 -9.521 -20.798 1.00 13.63 C +ATOM 2127 CZ3 TRP B 36 33.769 -7.215 -21.555 1.00 17.66 C +ATOM 2128 CH2 TRP B 36 34.056 -8.557 -21.784 1.00 17.17 C +ATOM 2129 H TRP B 36 33.389 -6.372 -14.682 1.00 12.47 H +ATOM 2130 HA TRP B 36 34.184 -5.489 -17.414 1.00 12.22 H +ATOM 2131 HB3 TRP B 36 31.640 -6.007 -17.837 1.00 14.82 H +ATOM 2132 HB2 TRP B 36 31.691 -6.932 -16.391 1.00 14.82 H +ATOM 2133 HD1 TRP B 36 32.610 -9.198 -16.424 1.00 17.47 H +ATOM 2134 HE1 TRP B 36 33.417 -10.801 -18.293 1.00 18.58 H +ATOM 2135 HE3 TRP B 36 33.113 -5.765 -20.091 1.00 17.26 H +ATOM 2136 HZ2 TRP B 36 34.140 -10.566 -20.968 1.00 13.63 H +ATOM 2137 HZ3 TRP B 36 33.881 -6.499 -22.355 1.00 17.66 H +ATOM 2138 HH2 TRP B 36 34.391 -8.837 -22.772 1.00 17.17 H +ATOM 2139 N VAL B 37 33.131 -3.299 -16.938 1.00 15.20 N +ATOM 2140 CA VAL B 37 32.776 -1.917 -16.652 1.00 15.14 C +ATOM 2141 C VAL B 37 32.253 -1.258 -17.932 1.00 17.29 C +ATOM 2142 O VAL B 37 32.809 -1.501 -19.013 1.00 16.71 O +ATOM 2143 CB VAL B 37 34.068 -1.203 -16.128 1.00 13.69 C +ATOM 2144 CG1 VAL B 37 33.844 0.333 -16.052 1.00 14.15 C +ATOM 2145 CG2 VAL B 37 34.437 -1.713 -14.764 1.00 11.06 C +ATOM 2146 H VAL B 37 33.648 -3.435 -17.795 1.00 15.20 H +ATOM 2147 HA VAL B 37 32.004 -1.888 -15.883 1.00 15.14 H +ATOM 2148 HB VAL B 37 34.889 -1.407 -16.816 1.00 13.69 H +ATOM 2149 HG11 VAL B 37 34.751 0.815 -15.686 1.00 14.15 H +ATOM 2150 HG12 VAL B 37 33.605 0.715 -17.044 1.00 14.15 H +ATOM 2151 HG13 VAL B 37 33.019 0.547 -15.372 1.00 14.15 H +ATOM 2152 HG21 VAL B 37 35.337 -1.205 -14.417 1.00 11.06 H +ATOM 2153 HG22 VAL B 37 33.620 -1.518 -14.069 1.00 11.06 H +ATOM 2154 HG23 VAL B 37 34.622 -2.786 -14.815 1.00 11.06 H +ATOM 2155 N ARG B 38 31.210 -0.428 -17.916 1.00 16.80 N +ATOM 2156 CA ARG B 38 30.857 0.277 -19.152 1.00 16.44 C +ATOM 2157 C ARG B 38 30.823 1.793 -18.933 1.00 16.96 C +ATOM 2158 O ARG B 38 30.878 2.297 -17.796 1.00 15.67 O +ATOM 2159 CB ARG B 38 29.499 -0.191 -19.693 1.00 16.22 C +ATOM 2160 CG ARG B 38 28.318 0.185 -18.834 1.00 17.29 C +ATOM 2161 CD ARG B 38 27.067 -0.424 -19.381 1.00 19.24 C +ATOM 2162 NE ARG B 38 25.955 -0.020 -18.550 1.00 24.47 N +ATOM 2163 CZ ARG B 38 24.713 -0.499 -18.711 1.00 24.31 C +ATOM 2164 NH1 ARG B 38 24.418 -1.371 -19.674 1.00 23.72 N +ATOM 2165 NH2 ARG B 38 23.760 -0.095 -17.866 1.00 22.92 N +ATOM 2166 H ARG B 38 30.682 -0.296 -17.065 1.00 16.80 H +ATOM 2167 HA ARG B 38 31.618 0.057 -19.901 1.00 16.44 H +ATOM 2168 HB3 ARG B 38 29.517 -1.272 -19.828 1.00 16.22 H +ATOM 2169 HB2 ARG B 38 29.355 0.205 -20.698 1.00 16.22 H +ATOM 2170 HG3 ARG B 38 28.215 1.270 -18.814 1.00 17.29 H +ATOM 2171 HG2 ARG B 38 28.481 -0.172 -17.817 1.00 17.29 H +ATOM 2172 HD3 ARG B 38 27.155 -1.510 -19.366 1.00 19.24 H +ATOM 2173 HD2 ARG B 38 26.906 -0.070 -20.399 1.00 19.24 H +ATOM 2174 HE ARG B 38 26.146 0.654 -17.822 1.00 24.47 H +ATOM 2175 HH12 ARG B 38 23.473 -1.715 -19.772 1.00 23.72 H +ATOM 2176 HH11 ARG B 38 25.139 -1.688 -20.306 1.00 23.72 H +ATOM 2177 HH22 ARG B 38 22.816 -0.441 -17.966 1.00 22.92 H +ATOM 2178 HH21 ARG B 38 23.983 0.557 -17.127 1.00 22.92 H +ATOM 2179 N GLN B 39 30.847 2.556 -20.012 1.00 16.49 N +ATOM 2180 CA GLN B 39 30.822 4.002 -19.917 1.00 16.61 C +ATOM 2181 C GLN B 39 29.917 4.541 -21.015 1.00 19.66 C +ATOM 2182 O GLN B 39 30.293 4.444 -22.195 1.00 19.28 O +ATOM 2183 CB GLN B 39 32.225 4.536 -20.080 1.00 13.66 C +ATOM 2184 CG GLN B 39 32.281 6.044 -20.029 1.00 15.22 C +ATOM 2185 CD GLN B 39 33.716 6.492 -19.925 1.00 17.59 C +ATOM 2186 OE1 GLN B 39 34.624 5.852 -20.471 1.00 21.00 O +ATOM 2187 NE2 GLN B 39 33.981 7.526 -19.143 1.00 16.29 N +ATOM 2188 H GLN B 39 30.884 2.133 -20.929 1.00 16.49 H +ATOM 2189 HA GLN B 39 30.430 4.297 -18.944 1.00 16.61 H +ATOM 2190 HB3 GLN B 39 32.636 4.190 -21.028 1.00 13.66 H +ATOM 2191 HB2 GLN B 39 32.863 4.123 -19.298 1.00 13.66 H +ATOM 2192 HG3 GLN B 39 31.726 6.399 -19.161 1.00 15.22 H +ATOM 2193 HG2 GLN B 39 31.837 6.455 -20.936 1.00 15.22 H +ATOM 2194 HE22 GLN B 39 34.931 7.856 -19.047 1.00 16.29 H +ATOM 2195 HE21 GLN B 39 33.234 7.985 -18.642 1.00 16.29 H +ATOM 2196 N PRO B 40 28.701 5.043 -20.748 1.00 21.08 N +ATOM 2197 CA PRO B 40 27.815 5.638 -21.748 1.00 23.48 C +ATOM 2198 C PRO B 40 28.489 6.863 -22.344 1.00 25.08 C +ATOM 2199 O PRO B 40 29.371 7.454 -21.699 1.00 23.75 O +ATOM 2200 CB PRO B 40 26.529 5.963 -20.992 1.00 23.01 C +ATOM 2201 CG PRO B 40 26.591 5.019 -19.823 1.00 23.55 C +ATOM 2202 CD PRO B 40 28.061 5.081 -19.433 1.00 23.25 C +ATOM 2203 HA PRO B 40 27.607 4.913 -22.534 1.00 23.48 H +ATOM 2204 HB3 PRO B 40 25.672 5.707 -21.615 1.00 23.01 H +ATOM 2205 HB2 PRO B 40 26.576 6.989 -20.628 1.00 23.01 H +ATOM 2206 HG3 PRO B 40 26.352 4.011 -20.163 1.00 23.55 H +ATOM 2207 HG2 PRO B 40 25.986 5.417 -19.008 1.00 23.55 H +ATOM 2208 HD2 PRO B 40 28.266 6.043 -18.964 1.00 23.25 H +ATOM 2209 HD3 PRO B 40 28.323 4.178 -18.882 1.00 23.25 H +ATOM 2210 N PRO B 41 28.123 7.263 -23.564 1.00 30.06 N +ATOM 2211 CA PRO B 41 28.678 8.423 -24.256 1.00 30.50 C +ATOM 2212 C PRO B 41 28.669 9.636 -23.356 1.00 30.23 C +ATOM 2213 O PRO B 41 27.635 9.988 -22.788 1.00 29.21 O +ATOM 2214 CB PRO B 41 27.804 8.588 -25.478 1.00 32.64 C +ATOM 2215 CG PRO B 41 27.402 7.162 -25.789 1.00 33.24 C +ATOM 2216 CD PRO B 41 27.101 6.616 -24.394 1.00 31.51 C +ATOM 2217 HA PRO B 41 29.700 8.207 -24.566 1.00 30.50 H +ATOM 2218 HB3 PRO B 41 28.405 8.979 -26.299 1.00 32.64 H +ATOM 2219 HB2 PRO B 41 26.916 9.161 -25.210 1.00 32.64 H +ATOM 2220 HG3 PRO B 41 28.259 6.631 -26.204 1.00 33.24 H +ATOM 2221 HG2 PRO B 41 26.484 7.169 -26.376 1.00 33.24 H +ATOM 2222 HD2 PRO B 41 26.114 6.957 -24.080 1.00 31.51 H +ATOM 2223 HD3 PRO B 41 27.262 5.538 -24.387 1.00 31.51 H +ATOM 2224 N GLY B 42 29.880 10.146 -23.151 1.00 32.56 N +ATOM 2225 CA GLY B 42 30.141 11.317 -22.331 1.00 32.56 C +ATOM 2226 C GLY B 42 29.638 11.183 -20.900 1.00 34.06 C +ATOM 2227 O GLY B 42 29.242 12.183 -20.297 1.00 33.26 O +ATOM 2228 H GLY B 42 30.688 9.716 -23.578 1.00 32.56 H +ATOM 2229 HA3 GLY B 42 29.685 12.192 -22.794 1.00 32.56 H +ATOM 2230 HA2 GLY B 42 31.212 11.520 -22.320 1.00 32.56 H +ATOM 2231 N LYS B 43 29.598 9.956 -20.355 1.00 32.00 N +ATOM 2232 CA LYS B 43 29.167 9.719 -18.989 1.00 29.32 C +ATOM 2233 C LYS B 43 30.296 9.085 -18.188 1.00 24.44 C +ATOM 2234 O LYS B 43 31.385 8.866 -18.723 1.00 22.52 O +ATOM 2235 CB LYS B 43 27.964 8.798 -18.987 1.00 33.08 C +ATOM 2236 CG LYS B 43 26.579 9.402 -18.820 1.00 41.04 C +ATOM 2237 CD LYS B 43 26.207 10.427 -19.882 1.00 46.43 C +ATOM 2238 CE LYS B 43 24.730 10.769 -19.782 1.00 50.36 C +ATOM 2239 NZ LYS B 43 24.442 12.021 -20.462 1.00 53.25 N +ATOM 2240 H LYS B 43 29.875 9.152 -20.900 1.00 32.00 H +ATOM 2241 HA LYS B 43 28.892 10.669 -18.530 1.00 29.32 H +ATOM 2242 HB3 LYS B 43 28.109 8.025 -18.232 1.00 33.08 H +ATOM 2243 HB2 LYS B 43 27.980 8.189 -19.891 1.00 33.08 H +ATOM 2244 HG3 LYS B 43 26.501 9.859 -17.834 1.00 41.04 H +ATOM 2245 HG2 LYS B 43 25.836 8.605 -18.812 1.00 41.04 H +ATOM 2246 HD3 LYS B 43 26.419 10.019 -20.870 1.00 46.43 H +ATOM 2247 HD2 LYS B 43 26.799 11.331 -19.738 1.00 46.43 H +ATOM 2248 HE3 LYS B 43 24.447 10.852 -18.733 1.00 50.36 H +ATOM 2249 HE2 LYS B 43 24.141 9.969 -20.230 1.00 50.36 H +ATOM 2250 HZ1 LYS B 43 24.692 11.940 -21.437 1.00 53.25 H +ATOM 2251 HZ2 LYS B 43 23.457 12.229 -20.383 1.00 53.25 H +ATOM 2252 HZ3 LYS B 43 24.977 12.766 -20.039 1.00 53.25 H +ATOM 2253 N GLY B 44 30.070 8.772 -16.915 1.00 20.86 N +ATOM 2254 CA GLY B 44 31.065 8.194 -16.044 1.00 17.04 C +ATOM 2255 C GLY B 44 31.052 6.678 -16.109 1.00 16.30 C +ATOM 2256 O GLY B 44 30.279 6.074 -16.851 1.00 17.97 O +ATOM 2257 H GLY B 44 29.160 8.937 -16.508 1.00 20.86 H +ATOM 2258 HA3 GLY B 44 30.880 8.515 -15.019 1.00 17.04 H +ATOM 2259 HA2 GLY B 44 32.052 8.561 -16.327 1.00 17.04 H +ATOM 2260 N LEU B 45 31.920 6.031 -15.345 1.00 17.07 N +ATOM 2261 CA LEU B 45 32.060 4.576 -15.391 1.00 16.32 C +ATOM 2262 C LEU B 45 30.990 3.891 -14.573 1.00 14.23 C +ATOM 2263 O LEU B 45 30.569 4.453 -13.551 1.00 14.47 O +ATOM 2264 CB LEU B 45 33.448 4.219 -14.882 1.00 14.93 C +ATOM 2265 CG LEU B 45 34.611 4.833 -15.668 1.00 17.81 C +ATOM 2266 CD1 LEU B 45 35.896 4.633 -14.878 1.00 16.14 C +ATOM 2267 CD2 LEU B 45 34.671 4.224 -17.083 1.00 16.36 C +ATOM 2268 H LEU B 45 32.511 6.544 -14.706 1.00 17.07 H +ATOM 2269 HA LEU B 45 31.972 4.248 -16.427 1.00 16.32 H +ATOM 2270 HB3 LEU B 45 33.558 3.135 -14.865 1.00 14.93 H +ATOM 2271 HB2 LEU B 45 33.532 4.504 -13.833 1.00 14.93 H +ATOM 2272 HG LEU B 45 34.432 5.904 -15.764 1.00 17.81 H +ATOM 2273 HD11 LEU B 45 36.732 5.066 -15.427 1.00 16.14 H +ATOM 2274 HD12 LEU B 45 35.807 5.122 -13.908 1.00 16.14 H +ATOM 2275 HD13 LEU B 45 36.071 3.567 -14.732 1.00 16.14 H +ATOM 2276 HD21 LEU B 45 35.501 4.666 -17.635 1.00 16.36 H +ATOM 2277 HD22 LEU B 45 34.818 3.146 -17.009 1.00 16.36 H +ATOM 2278 HD23 LEU B 45 33.737 4.428 -17.607 1.00 16.36 H +ATOM 2279 N GLU B 46 30.543 2.712 -15.005 1.00 14.33 N +ATOM 2280 CA GLU B 46 29.525 1.952 -14.307 1.00 16.01 C +ATOM 2281 C GLU B 46 30.016 0.532 -14.152 1.00 16.21 C +ATOM 2282 O GLU B 46 30.392 -0.055 -15.174 1.00 15.95 O +ATOM 2283 CB GLU B 46 28.279 1.958 -15.119 1.00 16.89 C +ATOM 2284 CG GLU B 46 27.088 1.257 -14.509 1.00 24.86 C +ATOM 2285 CD GLU B 46 25.834 1.283 -15.382 1.00 28.86 C +ATOM 2286 OE1 GLU B 46 25.737 2.058 -16.344 1.00 34.68 O +ATOM 2287 OE2 GLU B 46 24.934 0.506 -15.087 1.00 33.57 O +ATOM 2288 H GLU B 46 30.915 2.311 -15.854 1.00 14.33 H +ATOM 2289 HA GLU B 46 29.336 2.391 -13.328 1.00 16.01 H +ATOM 2290 HB3 GLU B 46 28.486 1.528 -16.099 1.00 16.89 H +ATOM 2291 HB2 GLU B 46 28.008 2.987 -15.355 1.00 16.89 H +ATOM 2292 HG3 GLU B 46 26.863 1.703 -13.540 1.00 24.86 H +ATOM 2293 HG2 GLU B 46 27.352 0.223 -14.287 1.00 24.86 H +ATOM 2294 N TRP B 47 30.054 -0.021 -12.931 1.00 14.23 N +ATOM 2295 CA TRP B 47 30.489 -1.404 -12.698 1.00 16.28 C +ATOM 2296 C TRP B 47 29.367 -2.395 -13.051 1.00 16.02 C +ATOM 2297 O TRP B 47 28.195 -2.206 -12.679 1.00 17.99 O +ATOM 2298 CB TRP B 47 30.924 -1.573 -11.210 1.00 15.69 C +ATOM 2299 CG TRP B 47 31.604 -2.899 -10.816 1.00 14.20 C +ATOM 2300 CD1 TRP B 47 32.942 -3.087 -11.073 1.00 15.76 C +ATOM 2301 CD2 TRP B 47 31.021 -4.005 -10.200 1.00 16.79 C +ATOM 2302 NE1 TRP B 47 33.205 -4.291 -10.624 1.00 15.94 N +ATOM 2303 CE2 TRP B 47 32.102 -4.884 -10.109 1.00 17.80 C +ATOM 2304 CE3 TRP B 47 29.775 -4.420 -9.716 1.00 18.06 C +ATOM 2305 CZ2 TRP B 47 31.961 -6.149 -9.535 1.00 14.61 C +ATOM 2306 CZ3 TRP B 47 29.641 -5.683 -9.148 1.00 14.08 C +ATOM 2307 CH2 TRP B 47 30.714 -6.542 -9.062 1.00 14.96 C +ATOM 2308 H TRP B 47 29.776 0.518 -12.124 1.00 14.23 H +ATOM 2309 HA TRP B 47 31.348 -1.610 -13.337 1.00 16.28 H +ATOM 2310 HB3 TRP B 47 30.062 -1.407 -10.564 1.00 15.69 H +ATOM 2311 HB2 TRP B 47 31.571 -0.742 -10.930 1.00 15.69 H +ATOM 2312 HD1 TRP B 47 33.515 -2.306 -11.552 1.00 15.76 H +ATOM 2313 HE1 TRP B 47 34.142 -4.661 -10.690 1.00 15.94 H +ATOM 2314 HE3 TRP B 47 28.922 -3.761 -9.784 1.00 18.06 H +ATOM 2315 HZ2 TRP B 47 32.814 -6.807 -9.463 1.00 14.61 H +ATOM 2316 HZ3 TRP B 47 28.683 -6.004 -8.765 1.00 14.08 H +ATOM 2317 HH2 TRP B 47 30.586 -7.522 -8.626 1.00 14.96 H +ATOM 2318 N LEU B 48 29.689 -3.439 -13.823 1.00 12.01 N +ATOM 2319 CA LEU B 48 28.701 -4.440 -14.206 1.00 12.15 C +ATOM 2320 C LEU B 48 28.826 -5.725 -13.415 1.00 12.97 C +ATOM 2321 O LEU B 48 27.803 -6.295 -13.022 1.00 13.25 O +ATOM 2322 CB LEU B 48 28.812 -4.766 -15.708 1.00 12.88 C +ATOM 2323 CG LEU B 48 28.613 -3.554 -16.634 1.00 18.40 C +ATOM 2324 CD1 LEU B 48 28.852 -3.959 -18.075 1.00 18.90 C +ATOM 2325 CD2 LEU B 48 27.210 -2.998 -16.481 1.00 15.50 C +ATOM 2326 H LEU B 48 30.636 -3.548 -14.155 1.00 12.01 H +ATOM 2327 HA LEU B 48 27.710 -4.025 -14.022 1.00 12.15 H +ATOM 2328 HB3 LEU B 48 28.088 -5.539 -15.964 1.00 12.88 H +ATOM 2329 HB2 LEU B 48 29.783 -5.218 -15.909 1.00 12.88 H +ATOM 2330 HG LEU B 48 29.331 -2.780 -16.361 1.00 18.40 H +ATOM 2331 HD11 LEU B 48 28.709 -3.095 -18.724 1.00 18.90 H +ATOM 2332 HD12 LEU B 48 29.871 -4.330 -18.184 1.00 18.90 H +ATOM 2333 HD13 LEU B 48 28.148 -4.743 -18.354 1.00 18.90 H +ATOM 2334 HD21 LEU B 48 27.084 -2.141 -17.142 1.00 15.50 H +ATOM 2335 HD22 LEU B 48 26.483 -3.767 -16.742 1.00 15.50 H +ATOM 2336 HD23 LEU B 48 27.053 -2.686 -15.449 1.00 15.50 H +ATOM 2337 N GLY B 49 30.035 -6.171 -13.084 1.00 13.08 N +ATOM 2338 CA GLY B 49 30.211 -7.432 -12.404 1.00 12.99 C +ATOM 2339 C GLY B 49 31.609 -7.968 -12.579 1.00 14.15 C +ATOM 2340 O GLY B 49 32.454 -7.299 -13.190 1.00 13.72 O +ATOM 2341 H GLY B 49 30.854 -5.624 -13.308 1.00 13.08 H +ATOM 2342 HA3 GLY B 49 29.494 -8.156 -12.791 1.00 12.99 H +ATOM 2343 HA2 GLY B 49 30.002 -7.304 -11.342 1.00 12.99 H +ATOM 2344 N MET B 50 31.859 -9.164 -12.059 1.00 13.88 N +ATOM 2345 CA MET B 50 33.170 -9.785 -12.130 1.00 13.06 C +ATOM 2346 C MET B 50 33.103 -11.301 -12.006 1.00 14.12 C +ATOM 2347 O MET B 50 32.080 -11.876 -11.620 1.00 13.38 O +ATOM 2348 CB MET B 50 34.037 -9.246 -11.017 1.00 13.98 C +ATOM 2349 CG MET B 50 33.638 -9.738 -9.612 1.00 12.71 C +ATOM 2350 SD MET B 50 34.588 -8.921 -8.354 1.00 16.17 S +ATOM 2351 CE MET B 50 36.130 -9.691 -8.681 1.00 9.57 C +ATOM 2352 H MET B 50 31.123 -9.676 -11.593 1.00 13.88 H +ATOM 2353 HA MET B 50 33.628 -9.531 -13.086 1.00 13.06 H +ATOM 2354 HB3 MET B 50 34.016 -8.156 -11.038 1.00 13.98 H +ATOM 2355 HB2 MET B 50 35.077 -9.509 -11.210 1.00 13.98 H +ATOM 2356 HG3 MET B 50 33.797 -10.814 -9.546 1.00 12.71 H +ATOM 2357 HG2 MET B 50 32.578 -9.546 -9.448 1.00 12.71 H +ATOM 2358 HE1 MET B 50 36.881 -9.311 -7.988 1.00 9.57 H +ATOM 2359 HE2 MET B 50 36.032 -10.769 -8.555 1.00 9.57 H +ATOM 2360 HE3 MET B 50 36.437 -9.471 -9.704 1.00 9.57 H +ATOM 2361 N ILE B 51 34.218 -11.932 -12.345 1.00 15.02 N +ATOM 2362 CA ILE B 51 34.414 -13.350 -12.139 1.00 14.89 C +ATOM 2363 C ILE B 51 35.837 -13.422 -11.570 1.00 15.19 C +ATOM 2364 O ILE B 51 36.815 -12.769 -12.018 1.00 10.95 O +ATOM 2365 CB ILE B 51 34.244 -14.146 -13.491 1.00 14.38 C +ATOM 2366 CG1 ILE B 51 34.357 -15.655 -13.155 1.00 14.06 C +ATOM 2367 CG2 ILE B 51 35.237 -13.655 -14.574 1.00 11.62 C +ATOM 2368 CD1 ILE B 51 33.777 -16.639 -14.218 1.00 12.56 C +ATOM 2369 H ILE B 51 34.979 -11.420 -12.768 1.00 15.02 H +ATOM 2370 HA ILE B 51 33.702 -13.718 -11.401 1.00 14.89 H +ATOM 2371 HB ILE B 51 33.235 -13.963 -13.859 1.00 14.38 H +ATOM 2372 HG13 ILE B 51 33.883 -15.845 -12.192 1.00 14.06 H +ATOM 2373 HG12 ILE B 51 35.401 -15.904 -12.966 1.00 14.06 H +ATOM 2374 HG21 ILE B 51 35.089 -14.227 -15.490 1.00 11.62 H +ATOM 2375 HG22 ILE B 51 35.063 -12.598 -14.775 1.00 11.62 H +ATOM 2376 HG23 ILE B 51 36.259 -13.794 -14.221 1.00 11.62 H +ATOM 2377 HD11 ILE B 51 33.912 -17.665 -13.876 1.00 12.56 H +ATOM 2378 HD12 ILE B 51 32.714 -16.440 -14.357 1.00 12.56 H +ATOM 2379 HD13 ILE B 51 34.299 -16.501 -15.165 1.00 12.56 H +ATOM 2380 N TRP B 52 35.809 -14.065 -10.397 1.00 11.32 N +ATOM 2381 CA TRP B 52 37.013 -14.326 -9.635 1.00 12.24 C +ATOM 2382 C TRP B 52 37.841 -15.442 -10.285 1.00 10.15 C +ATOM 2383 O TRP B 52 37.302 -16.259 -11.035 1.00 15.58 O +ATOM 2384 CB TRP B 52 36.632 -14.724 -8.195 1.00 12.73 C +ATOM 2385 CG TRP B 52 35.954 -13.630 -7.377 1.00 12.96 C +ATOM 2386 CD1 TRP B 52 34.591 -13.448 -7.392 1.00 12.90 C +ATOM 2387 CD2 TRP B 52 36.593 -12.707 -6.602 1.00 12.49 C +ATOM 2388 NE1 TRP B 52 34.372 -12.398 -6.648 1.00 12.02 N +ATOM 2389 CE2 TRP B 52 35.529 -11.924 -6.149 1.00 13.57 C +ATOM 2390 CE3 TRP B 52 37.874 -12.392 -6.221 1.00 10.28 C +ATOM 2391 CZ2 TRP B 52 35.739 -10.833 -5.312 1.00 13.37 C +ATOM 2392 CZ3 TRP B 52 38.077 -11.306 -5.391 1.00 13.20 C +ATOM 2393 CH2 TRP B 52 37.038 -10.522 -4.944 1.00 13.29 C +ATOM 2394 H TRP B 52 34.929 -14.385 -10.017 1.00 11.32 H +ATOM 2395 HA TRP B 52 37.613 -13.416 -9.602 1.00 12.24 H +ATOM 2396 HB3 TRP B 52 37.522 -15.068 -7.669 1.00 12.73 H +ATOM 2397 HB2 TRP B 52 35.990 -15.604 -8.222 1.00 12.73 H +ATOM 2398 HD1 TRP B 52 33.962 -14.123 -7.954 1.00 12.90 H +ATOM 2399 HE1 TRP B 52 33.430 -12.057 -6.520 1.00 12.02 H +ATOM 2400 HE3 TRP B 52 38.703 -12.989 -6.570 1.00 10.28 H +ATOM 2401 HZ2 TRP B 52 34.899 -10.250 -4.964 1.00 13.37 H +ATOM 2402 HZ3 TRP B 52 39.076 -11.049 -5.073 1.00 13.20 H +ATOM 2403 HH2 TRP B 52 37.230 -9.669 -4.310 1.00 13.29 H +ATOM 2404 N GLY B 53 39.104 -15.573 -9.879 1.00 13.65 N +ATOM 2405 CA GLY B 53 40.013 -16.626 -10.331 1.00 14.21 C +ATOM 2406 C GLY B 53 39.428 -18.014 -10.136 1.00 17.74 C +ATOM 2407 O GLY B 53 39.576 -18.900 -10.974 1.00 18.78 O +ATOM 2408 H GLY B 53 39.491 -14.918 -9.215 1.00 13.65 H +ATOM 2409 HA3 GLY B 53 40.955 -16.550 -9.787 1.00 14.21 H +ATOM 2410 HA2 GLY B 53 40.246 -16.476 -11.385 1.00 14.21 H +ATOM 2411 N ASP B 54 38.703 -18.200 -9.031 1.00 19.47 N +ATOM 2412 CA ASP B 54 38.024 -19.451 -8.736 1.00 17.54 C +ATOM 2413 C ASP B 54 36.701 -19.694 -9.443 1.00 17.62 C +ATOM 2414 O ASP B 54 36.041 -20.691 -9.178 1.00 20.70 O +ATOM 2415 CB ASP B 54 37.788 -19.563 -7.232 1.00 20.35 C +ATOM 2416 CG ASP B 54 36.897 -18.497 -6.588 1.00 20.04 C +ATOM 2417 OD1 ASP B 54 36.139 -17.809 -7.263 1.00 19.19 O +ATOM 2418 OD2 ASP B 54 36.970 -18.356 -5.376 1.00 21.88 O +ATOM 2419 H ASP B 54 38.609 -17.453 -8.357 1.00 19.47 H +ATOM 2420 HA ASP B 54 38.697 -20.260 -9.020 1.00 17.54 H +ATOM 2421 HB3 ASP B 54 38.749 -19.584 -6.719 1.00 20.35 H +ATOM 2422 HB2 ASP B 54 37.387 -20.551 -7.005 1.00 20.35 H +ATOM 2423 N GLY B 55 36.222 -18.800 -10.311 1.00 18.03 N +ATOM 2424 CA GLY B 55 34.983 -19.020 -11.047 1.00 15.07 C +ATOM 2425 C GLY B 55 33.723 -18.425 -10.443 1.00 15.35 C +ATOM 2426 O GLY B 55 32.674 -18.403 -11.089 1.00 18.00 O +ATOM 2427 H GLY B 55 36.722 -17.938 -10.475 1.00 18.03 H +ATOM 2428 HA3 GLY B 55 34.839 -20.090 -11.196 1.00 15.07 H +ATOM 2429 HA2 GLY B 55 35.101 -18.652 -12.066 1.00 15.07 H +ATOM 2430 N ASN B 56 33.754 -17.942 -9.202 1.00 17.08 N +ATOM 2431 CA ASN B 56 32.588 -17.303 -8.598 1.00 15.23 C +ATOM 2432 C ASN B 56 32.327 -15.982 -9.282 1.00 15.88 C +ATOM 2433 O ASN B 56 33.278 -15.332 -9.747 1.00 16.77 O +ATOM 2434 CB ASN B 56 32.821 -17.065 -7.118 1.00 15.51 C +ATOM 2435 CG ASN B 56 32.739 -18.366 -6.337 1.00 16.61 C +ATOM 2436 OD1 ASN B 56 31.600 -19.018 -6.283 1.00 18.31 O +ATOM 2437 ND2 ASN B 56 33.714 -18.805 -5.759 1.00 18.25 N +ATOM 2438 H ASN B 56 34.599 -18.013 -8.653 1.00 17.08 H +ATOM 2439 HA ASN B 56 31.720 -17.950 -8.724 1.00 15.23 H +ATOM 2440 HB3 ASN B 56 32.073 -16.367 -6.741 1.00 15.51 H +ATOM 2441 HB2 ASN B 56 33.804 -16.616 -6.973 1.00 15.51 H +ATOM 2442 HD22 ASN B 56 33.648 -19.671 -5.243 1.00 18.25 H +ATOM 2443 HD21 ASN B 56 34.590 -18.304 -5.795 1.00 18.25 H +ATOM 2444 N THR B 57 31.066 -15.595 -9.388 1.00 16.50 N +ATOM 2445 CA THR B 57 30.685 -14.350 -10.029 1.00 16.50 C +ATOM 2446 C THR B 57 29.946 -13.430 -9.069 1.00 17.94 C +ATOM 2447 O THR B 57 29.361 -13.910 -8.092 1.00 17.76 O +ATOM 2448 CB THR B 57 29.808 -14.667 -11.243 1.00 16.18 C +ATOM 2449 OG1 THR B 57 28.720 -15.498 -10.801 1.00 16.66 O +ATOM 2450 CG2 THR B 57 30.650 -15.305 -12.354 1.00 16.43 C +ATOM 2451 H THR B 57 30.327 -16.174 -9.015 1.00 16.50 H +ATOM 2452 HA THR B 57 31.587 -13.844 -10.373 1.00 16.50 H +ATOM 2453 HB THR B 57 29.394 -13.732 -11.620 1.00 16.18 H +ATOM 2454 HG1 THR B 57 28.209 -15.030 -10.136 1.00 16.66 H +ATOM 2455 HG21 THR B 57 30.014 -15.525 -13.211 1.00 16.43 H +ATOM 2456 HG22 THR B 57 31.438 -14.615 -12.655 1.00 16.43 H +ATOM 2457 HG23 THR B 57 31.097 -16.229 -11.987 1.00 16.43 H +ATOM 2458 N ASP B 58 30.011 -12.118 -9.266 1.00 15.66 N +ATOM 2459 CA ASP B 58 29.269 -11.142 -8.468 1.00 17.00 C +ATOM 2460 C ASP B 58 28.835 -10.078 -9.447 1.00 16.72 C +ATOM 2461 O ASP B 58 29.572 -9.779 -10.403 1.00 15.65 O +ATOM 2462 CB ASP B 58 30.126 -10.503 -7.358 1.00 18.58 C +ATOM 2463 CG ASP B 58 30.353 -11.455 -6.163 1.00 20.99 C +ATOM 2464 OD1 ASP B 58 29.382 -11.930 -5.562 1.00 22.90 O +ATOM 2465 OD2 ASP B 58 31.509 -11.740 -5.843 1.00 19.45 O +ATOM 2466 H ASP B 58 30.597 -11.746 -10.000 1.00 15.66 H +ATOM 2467 HA ASP B 58 28.392 -11.617 -8.028 1.00 17.00 H +ATOM 2468 HB3 ASP B 58 29.643 -9.591 -7.008 1.00 18.58 H +ATOM 2469 HB2 ASP B 58 31.089 -10.204 -7.771 1.00 18.58 H +ATOM 2470 N TYR B 59 27.634 -9.546 -9.281 1.00 16.37 N +ATOM 2471 CA TYR B 59 27.019 -8.643 -10.238 1.00 15.78 C +ATOM 2472 C TYR B 59 26.469 -7.376 -9.604 1.00 17.82 C +ATOM 2473 O TYR B 59 26.162 -7.315 -8.406 1.00 19.40 O +ATOM 2474 CB TYR B 59 25.869 -9.335 -10.937 1.00 16.04 C +ATOM 2475 CG TYR B 59 26.221 -10.624 -11.659 1.00 17.79 C +ATOM 2476 CD1 TYR B 59 26.767 -10.527 -12.921 1.00 18.25 C +ATOM 2477 CD2 TYR B 59 26.012 -11.862 -11.073 1.00 17.95 C +ATOM 2478 CE1 TYR B 59 27.124 -11.676 -13.606 1.00 18.63 C +ATOM 2479 CE2 TYR B 59 26.370 -13.011 -11.755 1.00 19.34 C +ATOM 2480 CZ TYR B 59 26.915 -12.902 -13.023 1.00 17.61 C +ATOM 2481 OH TYR B 59 27.250 -14.022 -13.752 1.00 18.13 O +ATOM 2482 H TYR B 59 27.096 -9.763 -8.454 1.00 16.37 H +ATOM 2483 HA TYR B 59 27.764 -8.365 -10.984 1.00 15.78 H +ATOM 2484 HB3 TYR B 59 25.407 -8.643 -11.641 1.00 16.04 H +ATOM 2485 HB2 TYR B 59 25.075 -9.531 -10.216 1.00 16.04 H +ATOM 2486 HD1 TYR B 59 26.915 -9.557 -13.372 1.00 18.25 H +ATOM 2487 HD2 TYR B 59 25.572 -11.926 -10.089 1.00 17.95 H +ATOM 2488 HE1 TYR B 59 27.563 -11.604 -14.590 1.00 18.63 H +ATOM 2489 HE2 TYR B 59 26.223 -13.978 -11.298 1.00 19.34 H +ATOM 2490 HH TYR B 59 27.057 -14.809 -13.237 1.00 18.13 H +ATOM 2491 N ASN B 60 26.386 -6.345 -10.444 1.00 18.17 N +ATOM 2492 CA ASN B 60 25.740 -5.077 -10.137 1.00 19.51 C +ATOM 2493 C ASN B 60 24.302 -5.426 -9.721 1.00 20.91 C +ATOM 2494 O ASN B 60 23.594 -6.174 -10.412 1.00 19.80 O +ATOM 2495 CB ASN B 60 25.756 -4.194 -11.399 1.00 21.25 C +ATOM 2496 CG ASN B 60 24.935 -2.898 -11.368 1.00 21.74 C +ATOM 2497 OD1 ASN B 60 23.746 -2.863 -11.034 1.00 21.18 O +ATOM 2498 ND2 ASN B 60 25.505 -1.777 -11.769 1.00 19.24 N +ATOM 2499 H ASN B 60 26.789 -6.413 -11.368 1.00 18.17 H +ATOM 2500 HA ASN B 60 26.259 -4.577 -9.319 1.00 19.51 H +ATOM 2501 HB3 ASN B 60 25.449 -4.791 -12.258 1.00 21.25 H +ATOM 2502 HB2 ASN B 60 26.788 -3.957 -11.657 1.00 21.25 H +ATOM 2503 HD22 ASN B 60 24.983 -0.913 -11.757 1.00 19.24 H +ATOM 2504 HD21 ASN B 60 26.463 -1.784 -12.088 1.00 19.24 H +ATOM 2505 N SER B 61 23.828 -4.874 -8.614 1.00 22.27 N +ATOM 2506 CA SER B 61 22.518 -5.195 -8.059 1.00 27.50 C +ATOM 2507 C SER B 61 21.353 -4.999 -9.022 1.00 27.86 C +ATOM 2508 O SER B 61 20.505 -5.879 -9.191 1.00 29.33 O +ATOM 2509 CB SER B 61 22.305 -4.336 -6.814 1.00 27.87 C +ATOM 2510 OG SER B 61 23.325 -4.641 -5.874 1.00 35.20 O +ATOM 2511 H SER B 61 24.381 -4.195 -8.111 1.00 22.27 H +ATOM 2512 HA SER B 61 22.529 -6.240 -7.750 1.00 27.50 H +ATOM 2513 HB3 SER B 61 21.331 -4.562 -6.379 1.00 27.87 H +ATOM 2514 HB2 SER B 61 22.365 -3.282 -7.086 1.00 27.87 H +ATOM 2515 HG SER B 61 23.344 -3.966 -5.191 1.00 35.20 H +ATOM 2516 N ALA B 62 21.360 -3.877 -9.736 1.00 27.45 N +ATOM 2517 CA ALA B 62 20.248 -3.559 -10.609 1.00 30.58 C +ATOM 2518 C ALA B 62 20.237 -4.383 -11.888 1.00 32.15 C +ATOM 2519 O ALA B 62 19.180 -4.647 -12.457 1.00 36.06 O +ATOM 2520 CB ALA B 62 20.297 -2.075 -10.981 1.00 27.44 C +ATOM 2521 H ALA B 62 22.143 -3.242 -9.671 1.00 27.45 H +ATOM 2522 HA ALA B 62 19.320 -3.749 -10.069 1.00 30.58 H +ATOM 2523 HB1 ALA B 62 19.460 -1.837 -11.638 1.00 27.44 H +ATOM 2524 HB2 ALA B 62 20.232 -1.471 -10.076 1.00 27.44 H +ATOM 2525 HB3 ALA B 62 21.234 -1.859 -11.494 1.00 27.44 H +ATOM 2526 N LEU B 63 21.400 -4.840 -12.343 1.00 32.37 N +ATOM 2527 CA LEU B 63 21.514 -5.491 -13.630 1.00 32.15 C +ATOM 2528 C LEU B 63 21.683 -6.984 -13.550 1.00 32.41 C +ATOM 2529 O LEU B 63 21.663 -7.668 -14.570 1.00 31.58 O +ATOM 2530 CB LEU B 63 22.690 -4.862 -14.384 1.00 32.12 C +ATOM 2531 CG LEU B 63 22.520 -3.534 -15.154 1.00 33.50 C +ATOM 2532 CD1 LEU B 63 21.761 -2.478 -14.368 1.00 35.07 C +ATOM 2533 CD2 LEU B 63 23.898 -2.981 -15.438 1.00 31.82 C +ATOM 2534 H LEU B 63 22.236 -4.737 -11.786 1.00 32.37 H +ATOM 2535 HA LEU B 63 20.604 -5.285 -14.193 1.00 32.15 H +ATOM 2536 HB3 LEU B 63 23.116 -5.607 -15.056 1.00 32.12 H +ATOM 2537 HB2 LEU B 63 23.536 -4.768 -13.703 1.00 32.12 H +ATOM 2538 HG LEU B 63 22.005 -3.725 -16.096 1.00 33.50 H +ATOM 2539 HD11 LEU B 63 21.677 -1.570 -14.966 1.00 35.07 H +ATOM 2540 HD12 LEU B 63 20.764 -2.849 -14.129 1.00 35.07 H +ATOM 2541 HD13 LEU B 63 22.297 -2.256 -13.445 1.00 35.07 H +ATOM 2542 HD21 LEU B 63 23.808 -2.041 -15.982 1.00 31.82 H +ATOM 2543 HD22 LEU B 63 24.421 -2.807 -14.498 1.00 31.82 H +ATOM 2544 HD23 LEU B 63 24.460 -3.696 -16.039 1.00 31.82 H +ATOM 2545 N LYS B 64 21.790 -7.526 -12.341 1.00 33.44 N +ATOM 2546 CA LYS B 64 22.046 -8.934 -12.126 1.00 34.04 C +ATOM 2547 C LYS B 64 21.161 -9.903 -12.900 1.00 35.57 C +ATOM 2548 O LYS B 64 21.647 -10.911 -13.408 1.00 36.48 O +ATOM 2549 CB LYS B 64 21.906 -9.197 -10.672 1.00 36.29 C +ATOM 2550 CG LYS B 64 22.441 -10.538 -10.209 1.00 41.20 C +ATOM 2551 CD LYS B 64 21.976 -10.830 -8.793 1.00 47.90 C +ATOM 2552 CE LYS B 64 22.141 -9.632 -7.827 1.00 52.88 C +ATOM 2553 NZ LYS B 64 20.900 -8.882 -7.654 1.00 54.54 N +ATOM 2554 H LYS B 64 21.692 -6.949 -11.518 1.00 33.44 H +ATOM 2555 HA LYS B 64 23.081 -9.132 -12.404 1.00 34.04 H +ATOM 2556 HB3 LYS B 64 20.857 -9.110 -10.389 1.00 36.29 H +ATOM 2557 HB2 LYS B 64 22.397 -8.400 -10.113 1.00 36.29 H +ATOM 2558 HG3 LYS B 64 23.531 -10.524 -10.238 1.00 41.20 H +ATOM 2559 HG2 LYS B 64 22.084 -11.322 -10.877 1.00 41.20 H +ATOM 2560 HD3 LYS B 64 22.523 -11.688 -8.402 1.00 47.90 H +ATOM 2561 HD2 LYS B 64 20.931 -11.138 -8.812 1.00 47.90 H +ATOM 2562 HE3 LYS B 64 22.917 -8.966 -8.205 1.00 52.88 H +ATOM 2563 HE2 LYS B 64 22.484 -9.993 -6.858 1.00 52.88 H +ATOM 2564 HZ1 LYS B 64 20.685 -8.385 -8.507 1.00 54.54 H +ATOM 2565 HZ2 LYS B 64 20.148 -9.520 -7.437 1.00 54.54 H +ATOM 2566 HZ3 LYS B 64 21.008 -8.221 -6.898 1.00 54.54 H +ATOM 2567 N SER B 65 19.876 -9.605 -13.071 1.00 35.69 N +ATOM 2568 CA SER B 65 18.924 -10.478 -13.756 1.00 36.10 C +ATOM 2569 C SER B 65 19.105 -10.609 -15.271 1.00 33.86 C +ATOM 2570 O SER B 65 18.491 -11.468 -15.905 1.00 34.56 O +ATOM 2571 CB SER B 65 17.514 -9.959 -13.471 1.00 37.71 C +ATOM 2572 OG SER B 65 17.472 -8.551 -13.704 1.00 42.62 O +ATOM 2573 H SER B 65 19.509 -8.733 -12.718 1.00 35.69 H +ATOM 2574 HA SER B 65 19.009 -11.474 -13.321 1.00 36.10 H +ATOM 2575 HB3 SER B 65 17.255 -10.163 -12.432 1.00 37.71 H +ATOM 2576 HB2 SER B 65 16.803 -10.457 -14.130 1.00 37.71 H +ATOM 2577 HG SER B 65 16.592 -8.301 -13.996 1.00 42.62 H +ATOM 2578 N ARG B 66 19.871 -9.683 -15.856 1.00 30.17 N +ATOM 2579 CA ARG B 66 20.116 -9.598 -17.282 1.00 26.83 C +ATOM 2580 C ARG B 66 21.521 -10.011 -17.669 1.00 24.82 C +ATOM 2581 O ARG B 66 21.809 -10.105 -18.862 1.00 22.98 O +ATOM 2582 CB ARG B 66 19.921 -8.172 -17.778 1.00 28.17 C +ATOM 2583 CG ARG B 66 18.554 -7.597 -17.506 1.00 31.21 C +ATOM 2584 CD ARG B 66 18.271 -6.445 -18.431 1.00 30.76 C +ATOM 2585 NE ARG B 66 19.004 -5.242 -18.103 1.00 35.07 N +ATOM 2586 CZ ARG B 66 19.714 -4.571 -19.015 1.00 36.11 C +ATOM 2587 NH1 ARG B 66 19.923 -5.050 -20.249 1.00 36.84 N +ATOM 2588 NH2 ARG B 66 20.251 -3.411 -18.650 1.00 35.59 N +ATOM 2589 H ARG B 66 20.327 -8.977 -15.296 1.00 30.17 H +ATOM 2590 HA ARG B 66 19.407 -10.247 -17.797 1.00 26.83 H +ATOM 2591 HB3 ARG B 66 20.123 -8.131 -18.848 1.00 28.17 H +ATOM 2592 HB2 ARG B 66 20.679 -7.528 -17.332 1.00 28.17 H +ATOM 2593 HG3 ARG B 66 18.504 -7.254 -16.473 1.00 31.21 H +ATOM 2594 HG2 ARG B 66 17.800 -8.371 -17.649 1.00 31.21 H +ATOM 2595 HD3 ARG B 66 17.202 -6.230 -18.425 1.00 30.76 H +ATOM 2596 HD2 ARG B 66 18.499 -6.739 -19.455 1.00 30.76 H +ATOM 2597 HE ARG B 66 18.967 -4.912 -17.149 1.00 35.07 H +ATOM 2598 HH12 ARG B 66 20.465 -4.516 -20.913 1.00 36.84 H +ATOM 2599 HH11 ARG B 66 19.539 -5.945 -20.515 1.00 36.84 H +ATOM 2600 HH22 ARG B 66 20.794 -2.875 -19.312 1.00 35.59 H +ATOM 2601 HH21 ARG B 66 20.116 -3.065 -17.711 1.00 35.59 H +ATOM 2602 N LEU B 67 22.398 -10.214 -16.680 1.00 24.01 N +ATOM 2603 CA LEU B 67 23.810 -10.466 -16.902 1.00 25.02 C +ATOM 2604 C LEU B 67 24.276 -11.840 -16.508 1.00 23.64 C +ATOM 2605 O LEU B 67 23.803 -12.444 -15.551 1.00 25.88 O +ATOM 2606 CB LEU B 67 24.692 -9.504 -16.125 1.00 27.18 C +ATOM 2607 CG LEU B 67 24.682 -8.026 -16.418 1.00 30.39 C +ATOM 2608 CD1 LEU B 67 25.625 -7.366 -15.443 1.00 31.69 C +ATOM 2609 CD2 LEU B 67 25.143 -7.732 -17.829 1.00 32.08 C +ATOM 2610 H LEU B 67 22.088 -10.196 -15.719 1.00 24.01 H +ATOM 2611 HA LEU B 67 24.015 -10.331 -17.964 1.00 25.02 H +ATOM 2612 HB3 LEU B 67 25.721 -9.863 -16.161 1.00 27.18 H +ATOM 2613 HB2 LEU B 67 24.520 -9.652 -15.059 1.00 27.18 H +ATOM 2614 HG LEU B 67 23.676 -7.633 -16.274 1.00 30.39 H +ATOM 2615 HD11 LEU B 67 25.644 -6.292 -15.626 1.00 31.69 H +ATOM 2616 HD12 LEU B 67 25.286 -7.555 -14.424 1.00 31.69 H +ATOM 2617 HD13 LEU B 67 26.627 -7.774 -15.574 1.00 31.69 H +ATOM 2618 HD21 LEU B 67 25.122 -6.656 -18.002 1.00 32.08 H +ATOM 2619 HD22 LEU B 67 26.160 -8.101 -17.964 1.00 32.08 H +ATOM 2620 HD23 LEU B 67 24.480 -8.227 -18.539 1.00 32.08 H +ATOM 2621 N SER B 68 25.290 -12.310 -17.204 1.00 23.41 N +ATOM 2622 CA SER B 68 25.881 -13.598 -16.967 1.00 22.88 C +ATOM 2623 C SER B 68 27.327 -13.451 -17.410 1.00 21.62 C +ATOM 2624 O SER B 68 27.580 -12.983 -18.530 1.00 21.86 O +ATOM 2625 CB SER B 68 25.137 -14.617 -17.807 1.00 23.50 C +ATOM 2626 OG SER B 68 25.835 -15.845 -17.750 1.00 30.31 O +ATOM 2627 H SER B 68 25.691 -11.757 -17.948 1.00 23.41 H +ATOM 2628 HA SER B 68 25.827 -13.858 -15.910 1.00 22.88 H +ATOM 2629 HB3 SER B 68 25.092 -14.273 -18.840 1.00 23.50 H +ATOM 2630 HB2 SER B 68 24.132 -14.752 -17.408 1.00 23.50 H +ATOM 2631 HG SER B 68 25.367 -16.453 -17.174 1.00 30.31 H +ATOM 2632 N ILE B 69 28.281 -13.722 -16.526 1.00 18.19 N +ATOM 2633 CA ILE B 69 29.696 -13.703 -16.881 1.00 15.41 C +ATOM 2634 C ILE B 69 30.229 -15.133 -16.737 1.00 15.66 C +ATOM 2635 O ILE B 69 29.875 -15.843 -15.780 1.00 18.79 O +ATOM 2636 CB ILE B 69 30.440 -12.704 -15.934 1.00 14.31 C +ATOM 2637 CG1 ILE B 69 29.984 -11.275 -16.224 1.00 13.50 C +ATOM 2638 CG2 ILE B 69 31.950 -12.837 -16.106 1.00 13.86 C +ATOM 2639 CD1 ILE B 69 30.446 -10.239 -15.190 1.00 14.90 C +ATOM 2640 H ILE B 69 28.036 -13.951 -15.573 1.00 18.19 H +ATOM 2641 HA ILE B 69 29.807 -13.376 -17.915 1.00 15.41 H +ATOM 2642 HB ILE B 69 30.185 -12.948 -14.903 1.00 14.31 H +ATOM 2643 HG13 ILE B 69 28.897 -11.251 -16.298 1.00 13.50 H +ATOM 2644 HG12 ILE B 69 30.333 -10.978 -17.213 1.00 13.50 H +ATOM 2645 HG21 ILE B 69 32.455 -12.136 -15.441 1.00 13.86 H +ATOM 2646 HG22 ILE B 69 32.256 -13.854 -15.861 1.00 13.86 H +ATOM 2647 HG23 ILE B 69 32.219 -12.616 -17.139 1.00 13.86 H +ATOM 2648 HD11 ILE B 69 30.078 -9.253 -15.474 1.00 14.90 H +ATOM 2649 HD12 ILE B 69 30.053 -10.504 -14.208 1.00 14.90 H +ATOM 2650 HD13 ILE B 69 31.535 -10.223 -15.153 1.00 14.90 H +ATOM 2651 N SER B 70 31.055 -15.618 -17.663 1.00 16.77 N +ATOM 2652 CA SER B 70 31.699 -16.914 -17.555 1.00 17.38 C +ATOM 2653 C SER B 70 33.086 -16.853 -18.192 1.00 20.52 C +ATOM 2654 O SER B 70 33.484 -15.816 -18.751 1.00 17.76 O +ATOM 2655 CB SER B 70 30.843 -17.950 -18.242 1.00 19.72 C +ATOM 2656 OG SER B 70 30.637 -17.617 -19.601 1.00 20.69 O +ATOM 2657 H SER B 70 31.260 -15.077 -18.491 1.00 16.77 H +ATOM 2658 HA SER B 70 31.801 -17.176 -16.502 1.00 17.38 H +ATOM 2659 HB3 SER B 70 29.880 -18.019 -17.735 1.00 19.72 H +ATOM 2660 HB2 SER B 70 31.329 -18.924 -18.177 1.00 19.72 H +ATOM 2661 HG SER B 70 31.465 -17.323 -19.988 1.00 20.69 H +ATOM 2662 N LYS B 71 33.896 -17.897 -18.063 1.00 18.56 N +ATOM 2663 CA LYS B 71 35.221 -17.884 -18.648 1.00 20.78 C +ATOM 2664 C LYS B 71 35.629 -19.283 -19.068 1.00 21.44 C +ATOM 2665 O LYS B 71 35.123 -20.303 -18.565 1.00 18.52 O +ATOM 2666 CB LYS B 71 36.279 -17.347 -17.660 1.00 18.05 C +ATOM 2667 CG LYS B 71 36.534 -18.161 -16.404 1.00 17.99 C +ATOM 2668 CD LYS B 71 37.606 -17.485 -15.594 1.00 17.17 C +ATOM 2669 CE LYS B 71 37.730 -18.251 -14.284 1.00 17.68 C +ATOM 2670 NZ LYS B 71 39.058 -18.066 -13.724 1.00 17.10 N +ATOM 2671 H LYS B 71 33.591 -18.713 -17.552 1.00 18.56 H +ATOM 2672 HA LYS B 71 35.208 -17.243 -19.530 1.00 20.78 H +ATOM 2673 HB3 LYS B 71 36.021 -16.326 -17.379 1.00 18.05 H +ATOM 2674 HB2 LYS B 71 37.221 -17.200 -18.189 1.00 18.05 H +ATOM 2675 HG3 LYS B 71 36.865 -19.162 -16.681 1.00 17.99 H +ATOM 2676 HG2 LYS B 71 35.618 -18.219 -15.817 1.00 17.99 H +ATOM 2677 HD3 LYS B 71 37.309 -16.457 -15.386 1.00 17.17 H +ATOM 2678 HD2 LYS B 71 38.552 -17.533 -16.133 1.00 17.17 H +ATOM 2679 HE3 LYS B 71 37.557 -19.312 -14.466 1.00 17.68 H +ATOM 2680 HE2 LYS B 71 36.984 -17.886 -13.578 1.00 17.68 H +ATOM 2681 HZ1 LYS B 71 39.072 -18.403 -12.772 1.00 17.10 H +ATOM 2682 HZ2 LYS B 71 39.730 -18.582 -14.273 1.00 17.10 H +ATOM 2683 HZ3 LYS B 71 39.296 -17.084 -13.737 1.00 17.10 H +ATOM 2684 N ASP B 72 36.553 -19.306 -20.012 1.00 21.22 N +ATOM 2685 CA ASP B 72 37.164 -20.542 -20.440 1.00 22.92 C +ATOM 2686 C ASP B 72 38.635 -20.348 -20.151 1.00 21.67 C +ATOM 2687 O ASP B 72 39.318 -19.643 -20.905 1.00 22.42 O +ATOM 2688 CB ASP B 72 36.930 -20.755 -21.931 1.00 27.53 C +ATOM 2689 CG ASP B 72 37.376 -22.140 -22.422 1.00 30.31 C +ATOM 2690 OD1 ASP B 72 38.402 -22.654 -21.974 1.00 28.74 O +ATOM 2691 OD2 ASP B 72 36.692 -22.703 -23.277 1.00 34.02 O +ATOM 2692 H ASP B 72 36.847 -18.446 -20.452 1.00 21.22 H +ATOM 2693 HA ASP B 72 36.770 -21.382 -19.868 1.00 22.92 H +ATOM 2694 HB3 ASP B 72 37.457 -19.984 -22.494 1.00 27.53 H +ATOM 2695 HB2 ASP B 72 35.873 -20.615 -22.155 1.00 27.53 H +ATOM 2696 N ASN B 73 39.153 -20.988 -19.104 1.00 21.77 N +ATOM 2697 CA ASN B 73 40.535 -20.800 -18.696 1.00 27.21 C +ATOM 2698 C ASN B 73 41.545 -21.255 -19.729 1.00 30.26 C +ATOM 2699 O ASN B 73 42.562 -20.581 -19.886 1.00 28.68 O +ATOM 2700 CB ASN B 73 40.847 -21.539 -17.393 1.00 28.63 C +ATOM 2701 CG ASN B 73 40.248 -20.942 -16.106 1.00 32.19 C +ATOM 2702 OD1 ASN B 73 40.248 -19.743 -15.810 1.00 31.55 O +ATOM 2703 ND2 ASN B 73 39.714 -21.790 -15.246 1.00 30.69 N +ATOM 2704 H ASN B 73 38.581 -21.625 -18.568 1.00 21.77 H +ATOM 2705 HA ASN B 73 40.691 -19.735 -18.522 1.00 27.21 H +ATOM 2706 HB3 ASN B 73 41.928 -21.626 -17.279 1.00 28.63 H +ATOM 2707 HB2 ASN B 73 40.534 -22.579 -17.486 1.00 28.63 H +ATOM 2708 HD22 ASN B 73 39.308 -21.449 -14.386 1.00 30.69 H +ATOM 2709 HD21 ASN B 73 39.712 -22.780 -15.448 1.00 30.69 H +ATOM 2710 N SER B 74 41.309 -22.321 -20.502 1.00 33.82 N +ATOM 2711 CA SER B 74 42.260 -22.778 -21.505 1.00 36.73 C +ATOM 2712 C SER B 74 42.296 -21.868 -22.721 1.00 36.29 C +ATOM 2713 O SER B 74 43.356 -21.634 -23.301 1.00 38.95 O +ATOM 2714 CB SER B 74 41.890 -24.181 -21.937 1.00 39.01 C +ATOM 2715 OG SER B 74 40.499 -24.185 -22.223 1.00 41.62 O +ATOM 2716 H SER B 74 40.447 -22.838 -20.400 1.00 33.82 H +ATOM 2717 HA SER B 74 43.254 -22.802 -21.058 1.00 36.73 H +ATOM 2718 HB3 SER B 74 42.095 -24.877 -21.124 1.00 39.01 H +ATOM 2719 HB2 SER B 74 42.446 -24.442 -22.837 1.00 39.01 H +ATOM 2720 HG SER B 74 40.232 -25.064 -22.501 1.00 41.62 H +ATOM 2721 N LYS B 75 41.154 -21.318 -23.130 1.00 34.87 N +ATOM 2722 CA LYS B 75 41.133 -20.371 -24.239 1.00 32.25 C +ATOM 2723 C LYS B 75 41.598 -18.967 -23.853 1.00 28.70 C +ATOM 2724 O LYS B 75 41.785 -18.147 -24.755 1.00 29.16 O +ATOM 2725 CB LYS B 75 39.727 -20.252 -24.830 1.00 33.91 C +ATOM 2726 CG LYS B 75 39.196 -21.590 -25.338 1.00 41.52 C +ATOM 2727 CD LYS B 75 37.987 -21.548 -26.296 1.00 46.28 C +ATOM 2728 CE LYS B 75 36.783 -20.729 -25.797 1.00 50.61 C +ATOM 2729 NZ LYS B 75 35.515 -21.370 -26.112 1.00 52.05 N +ATOM 2730 H LYS B 75 40.286 -21.555 -22.671 1.00 34.87 H +ATOM 2731 HA LYS B 75 41.797 -20.746 -25.018 1.00 32.25 H +ATOM 2732 HB3 LYS B 75 39.738 -19.532 -25.648 1.00 33.91 H +ATOM 2733 HB2 LYS B 75 39.049 -19.856 -24.074 1.00 33.91 H +ATOM 2734 HG3 LYS B 75 38.957 -22.227 -24.487 1.00 41.52 H +ATOM 2735 HG2 LYS B 75 40.009 -22.142 -25.811 1.00 41.52 H +ATOM 2736 HD3 LYS B 75 37.665 -22.566 -26.514 1.00 46.28 H +ATOM 2737 HD2 LYS B 75 38.308 -21.164 -27.264 1.00 46.28 H +ATOM 2738 HE3 LYS B 75 36.809 -19.736 -26.246 1.00 50.61 H +ATOM 2739 HE2 LYS B 75 36.861 -20.590 -24.719 1.00 50.61 H +ATOM 2740 HZ1 LYS B 75 35.479 -22.279 -25.674 1.00 52.05 H +ATOM 2741 HZ2 LYS B 75 34.755 -20.801 -25.768 1.00 52.05 H +ATOM 2742 HZ3 LYS B 75 35.430 -21.475 -27.113 1.00 52.05 H +ATOM 2743 N SER B 76 41.771 -18.683 -22.546 1.00 25.69 N +ATOM 2744 CA SER B 76 42.103 -17.387 -21.977 1.00 23.15 C +ATOM 2745 C SER B 76 41.089 -16.305 -22.314 1.00 21.94 C +ATOM 2746 O SER B 76 41.408 -15.149 -22.630 1.00 21.70 O +ATOM 2747 CB SER B 76 43.496 -16.954 -22.421 1.00 22.43 C +ATOM 2748 OG SER B 76 44.406 -17.774 -21.703 1.00 28.15 O +ATOM 2749 H SER B 76 41.670 -19.411 -21.853 1.00 25.69 H +ATOM 2750 HA SER B 76 42.121 -17.497 -20.893 1.00 23.15 H +ATOM 2751 HB3 SER B 76 43.655 -15.911 -22.147 1.00 22.43 H +ATOM 2752 HB2 SER B 76 43.609 -17.138 -23.489 1.00 22.43 H +ATOM 2753 HG SER B 76 44.244 -18.696 -21.917 1.00 28.15 H +ATOM 2754 N GLN B 77 39.811 -16.707 -22.237 1.00 19.44 N +ATOM 2755 CA GLN B 77 38.722 -15.807 -22.580 1.00 20.80 C +ATOM 2756 C GLN B 77 37.676 -15.704 -21.488 1.00 19.61 C +ATOM 2757 O GLN B 77 37.405 -16.711 -20.825 1.00 19.67 O +ATOM 2758 CB GLN B 77 38.007 -16.253 -23.829 1.00 20.67 C +ATOM 2759 CG GLN B 77 38.970 -16.138 -24.968 1.00 24.88 C +ATOM 2760 CD GLN B 77 38.442 -16.596 -26.299 1.00 27.21 C +ATOM 2761 OE1 GLN B 77 37.645 -17.657 -26.368 1.00 29.73 O +ATOM 2762 NE2 GLN B 77 38.721 -15.959 -27.320 1.00 23.99 N +ATOM 2763 H GLN B 77 39.594 -17.647 -21.937 1.00 19.44 H +ATOM 2764 HA GLN B 77 39.137 -14.814 -22.755 1.00 20.80 H +ATOM 2765 HB3 GLN B 77 37.152 -15.602 -24.010 1.00 20.67 H +ATOM 2766 HB2 GLN B 77 37.698 -17.292 -23.719 1.00 20.67 H +ATOM 2767 HG3 GLN B 77 39.878 -16.693 -24.730 1.00 24.88 H +ATOM 2768 HG2 GLN B 77 39.309 -15.105 -25.051 1.00 24.88 H +ATOM 2769 HE22 GLN B 77 38.369 -16.263 -28.217 1.00 23.99 H +ATOM 2770 HE21 GLN B 77 39.301 -15.135 -27.258 1.00 23.99 H +ATOM 2771 N VAL B 78 37.080 -14.522 -21.357 1.00 18.98 N +ATOM 2772 CA VAL B 78 36.040 -14.230 -20.381 1.00 18.12 C +ATOM 2773 C VAL B 78 34.902 -13.706 -21.239 1.00 18.13 C +ATOM 2774 O VAL B 78 35.185 -12.957 -22.181 1.00 18.61 O +ATOM 2775 CB VAL B 78 36.471 -13.107 -19.371 1.00 19.20 C +ATOM 2776 CG1 VAL B 78 35.368 -12.822 -18.341 1.00 14.65 C +ATOM 2777 CG2 VAL B 78 37.759 -13.538 -18.675 1.00 15.32 C +ATOM 2778 H VAL B 78 37.343 -13.755 -21.959 1.00 18.98 H +ATOM 2779 HA VAL B 78 35.741 -15.134 -19.851 1.00 18.12 H +ATOM 2780 HB VAL B 78 36.668 -12.193 -19.931 1.00 19.20 H +ATOM 2781 HG11 VAL B 78 35.701 -12.040 -17.658 1.00 14.65 H +ATOM 2782 HG12 VAL B 78 34.465 -12.494 -18.856 1.00 14.65 H +ATOM 2783 HG13 VAL B 78 35.154 -13.729 -17.776 1.00 14.65 H +ATOM 2784 HG21 VAL B 78 38.068 -12.766 -17.971 1.00 15.32 H +ATOM 2785 HG22 VAL B 78 37.588 -14.471 -18.138 1.00 15.32 H +ATOM 2786 HG23 VAL B 78 38.542 -13.686 -19.418 1.00 15.32 H +ATOM 2787 N PHE B 79 33.641 -14.007 -20.911 1.00 18.59 N +ATOM 2788 CA PHE B 79 32.473 -13.619 -21.679 1.00 20.06 C +ATOM 2789 C PHE B 79 31.477 -12.893 -20.803 1.00 20.24 C +ATOM 2790 O PHE B 79 31.224 -13.275 -19.657 1.00 21.60 O +ATOM 2791 CB PHE B 79 31.740 -14.848 -22.290 1.00 21.76 C +ATOM 2792 CG PHE B 79 32.700 -15.831 -22.953 1.00 22.54 C +ATOM 2793 CD1 PHE B 79 33.220 -15.572 -24.211 1.00 23.96 C +ATOM 2794 CD2 PHE B 79 33.132 -16.933 -22.241 1.00 23.63 C +ATOM 2795 CE1 PHE B 79 34.166 -16.423 -24.755 1.00 22.59 C +ATOM 2796 CE2 PHE B 79 34.075 -17.777 -22.792 1.00 24.85 C +ATOM 2797 CZ PHE B 79 34.595 -17.514 -24.034 1.00 23.09 C +ATOM 2798 H PHE B 79 33.450 -14.541 -20.075 1.00 18.59 H +ATOM 2799 HA PHE B 79 32.784 -12.956 -22.486 1.00 20.06 H +ATOM 2800 HB3 PHE B 79 31.008 -14.506 -23.022 1.00 21.76 H +ATOM 2801 HB2 PHE B 79 31.179 -15.361 -21.509 1.00 21.76 H +ATOM 2802 HD1 PHE B 79 32.887 -14.707 -24.765 1.00 23.96 H +ATOM 2803 HD2 PHE B 79 32.732 -17.131 -21.258 1.00 23.63 H +ATOM 2804 HE1 PHE B 79 34.564 -16.229 -25.740 1.00 22.59 H +ATOM 2805 HE2 PHE B 79 34.406 -18.648 -22.245 1.00 24.85 H +ATOM 2806 HZ PHE B 79 35.347 -18.171 -24.445 1.00 23.09 H +ATOM 2807 N LEU B 80 30.910 -11.832 -21.347 1.00 19.56 N +ATOM 2808 CA LEU B 80 29.825 -11.104 -20.708 1.00 20.70 C +ATOM 2809 C LEU B 80 28.657 -11.371 -21.647 1.00 23.21 C +ATOM 2810 O LEU B 80 28.734 -11.171 -22.877 1.00 21.29 O +ATOM 2811 CB LEU B 80 30.075 -9.584 -20.655 1.00 20.90 C +ATOM 2812 CG LEU B 80 28.942 -8.632 -20.207 1.00 22.67 C +ATOM 2813 CD1 LEU B 80 28.633 -8.859 -18.745 1.00 22.32 C +ATOM 2814 CD2 LEU B 80 29.358 -7.184 -20.371 1.00 21.34 C +ATOM 2815 H LEU B 80 31.227 -11.494 -22.244 1.00 19.56 H +ATOM 2816 HA LEU B 80 29.623 -11.500 -19.713 1.00 20.70 H +ATOM 2817 HB3 LEU B 80 30.454 -9.253 -21.622 1.00 20.90 H +ATOM 2818 HB2 LEU B 80 30.960 -9.392 -20.048 1.00 20.90 H +ATOM 2819 HG LEU B 80 28.049 -8.824 -20.802 1.00 22.67 H +ATOM 2820 HD11 LEU B 80 27.834 -8.186 -18.433 1.00 22.32 H +ATOM 2821 HD12 LEU B 80 28.317 -9.891 -18.596 1.00 22.32 H +ATOM 2822 HD13 LEU B 80 29.525 -8.663 -18.150 1.00 22.32 H +ATOM 2823 HD21 LEU B 80 28.545 -6.533 -20.049 1.00 21.34 H +ATOM 2824 HD22 LEU B 80 30.241 -6.988 -19.763 1.00 21.34 H +ATOM 2825 HD23 LEU B 80 29.587 -6.988 -21.418 1.00 21.34 H +ATOM 2826 N LYS B 81 27.576 -11.854 -21.070 1.00 24.98 N +ATOM 2827 CA LYS B 81 26.367 -12.112 -21.826 1.00 28.81 C +ATOM 2828 C LYS B 81 25.338 -11.225 -21.157 1.00 30.02 C +ATOM 2829 O LYS B 81 25.273 -11.117 -19.927 1.00 30.72 O +ATOM 2830 CB LYS B 81 26.001 -13.586 -21.726 1.00 31.70 C +ATOM 2831 CG LYS B 81 27.005 -14.413 -22.528 1.00 38.07 C +ATOM 2832 CD LYS B 81 27.137 -15.885 -22.113 1.00 41.50 C +ATOM 2833 CE LYS B 81 28.478 -16.231 -21.423 1.00 41.32 C +ATOM 2834 NZ LYS B 81 28.711 -15.498 -20.184 1.00 39.41 N +ATOM 2835 H LYS B 81 27.578 -12.053 -20.080 1.00 24.98 H +ATOM 2836 HA LYS B 81 26.500 -11.822 -22.868 1.00 28.81 H +ATOM 2837 HB3 LYS B 81 25.000 -13.740 -22.129 1.00 31.70 H +ATOM 2838 HB2 LYS B 81 26.027 -13.897 -20.681 1.00 31.70 H +ATOM 2839 HG3 LYS B 81 27.984 -13.936 -22.480 1.00 38.07 H +ATOM 2840 HG2 LYS B 81 26.752 -14.359 -23.587 1.00 38.07 H +ATOM 2841 HD3 LYS B 81 27.007 -16.520 -22.989 1.00 41.50 H +ATOM 2842 HD2 LYS B 81 26.312 -16.149 -21.452 1.00 41.50 H +ATOM 2843 HE3 LYS B 81 29.299 -16.043 -22.114 1.00 41.32 H +ATOM 2844 HE2 LYS B 81 28.515 -17.302 -21.222 1.00 41.32 H +ATOM 2845 HZ1 LYS B 81 29.409 -15.979 -19.634 1.00 39.41 H +ATOM 2846 HZ2 LYS B 81 29.036 -14.566 -20.399 1.00 39.41 H +ATOM 2847 HZ3 LYS B 81 27.850 -15.441 -19.659 1.00 39.41 H +ATOM 2848 N MET B 82 24.578 -10.544 -21.977 1.00 32.25 N +ATOM 2849 CA MET B 82 23.597 -9.595 -21.511 1.00 37.97 C +ATOM 2850 C MET B 82 22.338 -9.802 -22.346 1.00 38.66 C +ATOM 2851 O MET B 82 22.415 -10.085 -23.548 1.00 37.22 O +ATOM 2852 CB MET B 82 24.216 -8.226 -21.692 1.00 40.96 C +ATOM 2853 CG MET B 82 23.529 -7.074 -21.018 1.00 45.55 C +ATOM 2854 SD MET B 82 24.734 -5.729 -20.916 1.00 50.25 S +ATOM 2855 CE MET B 82 23.695 -4.726 -19.885 1.00 47.82 C +ATOM 2856 H MET B 82 24.668 -10.674 -22.975 1.00 32.25 H +ATOM 2857 HA MET B 82 23.379 -9.770 -20.457 1.00 37.97 H +ATOM 2858 HB3 MET B 82 24.311 -8.013 -22.757 1.00 40.96 H +ATOM 2859 HB2 MET B 82 25.258 -8.259 -21.373 1.00 40.96 H +ATOM 2860 HG3 MET B 82 23.229 -7.369 -20.012 1.00 45.55 H +ATOM 2861 HG2 MET B 82 22.680 -6.755 -21.622 1.00 45.55 H +ATOM 2862 HE1 MET B 82 24.206 -3.791 -19.653 1.00 47.82 H +ATOM 2863 HE2 MET B 82 22.763 -4.510 -20.408 1.00 47.82 H +ATOM 2864 HE3 MET B 82 23.477 -5.259 -18.960 1.00 47.82 H +ATOM 2865 N ASN B 83 21.149 -9.745 -21.780 1.00 40.23 N +ATOM 2866 CA ASN B 83 19.947 -9.915 -22.588 1.00 44.05 C +ATOM 2867 C ASN B 83 18.950 -8.851 -22.154 1.00 42.86 C +ATOM 2868 O ASN B 83 19.288 -8.021 -21.307 1.00 40.24 O +ATOM 2869 CB ASN B 83 19.403 -11.348 -22.409 1.00 47.58 C +ATOM 2870 CG ASN B 83 19.006 -11.690 -20.985 1.00 50.78 C +ATOM 2871 OD1 ASN B 83 18.022 -11.160 -20.463 1.00 53.73 O +ATOM 2872 ND2 ASN B 83 19.732 -12.562 -20.300 1.00 52.35 N +ATOM 2873 H ASN B 83 21.070 -9.584 -20.786 1.00 40.23 H +ATOM 2874 HA ASN B 83 20.199 -9.759 -23.637 1.00 44.05 H +ATOM 2875 HB3 ASN B 83 20.148 -12.063 -22.758 1.00 47.58 H +ATOM 2876 HB2 ASN B 83 18.547 -11.494 -23.068 1.00 47.58 H +ATOM 2877 HD22 ASN B 83 19.477 -12.797 -19.351 1.00 52.35 H +ATOM 2878 HD21 ASN B 83 20.540 -12.992 -20.727 1.00 52.35 H +ATOM 2879 N SER B 84 17.750 -8.789 -22.750 1.00 42.66 N +ATOM 2880 CA SER B 84 16.730 -7.769 -22.479 1.00 41.61 C +ATOM 2881 C SER B 84 17.300 -6.357 -22.614 1.00 40.19 C +ATOM 2882 O SER B 84 17.160 -5.491 -21.740 1.00 40.97 O +ATOM 2883 CB SER B 84 16.156 -7.947 -21.069 1.00 42.32 C +ATOM 2884 OG SER B 84 15.724 -9.267 -20.771 1.00 44.83 O +ATOM 2885 H SER B 84 17.494 -9.478 -23.442 1.00 42.66 H +ATOM 2886 HA SER B 84 15.921 -7.887 -23.200 1.00 41.61 H +ATOM 2887 HB3 SER B 84 15.326 -7.255 -20.927 1.00 42.32 H +ATOM 2888 HB2 SER B 84 16.899 -7.636 -20.335 1.00 42.32 H +ATOM 2889 HG SER B 84 16.488 -9.841 -20.680 1.00 44.83 H +ATOM 2890 N LEU B 85 17.919 -6.141 -23.770 1.00 40.45 N +ATOM 2891 CA LEU B 85 18.653 -4.928 -24.069 1.00 42.04 C +ATOM 2892 C LEU B 85 17.763 -3.707 -24.235 1.00 44.01 C +ATOM 2893 O LEU B 85 16.660 -3.786 -24.760 1.00 46.67 O +ATOM 2894 CB LEU B 85 19.471 -5.166 -25.321 1.00 40.74 C +ATOM 2895 CG LEU B 85 20.510 -6.272 -25.260 1.00 40.88 C +ATOM 2896 CD1 LEU B 85 21.094 -6.493 -26.640 1.00 39.04 C +ATOM 2897 CD2 LEU B 85 21.595 -5.896 -24.271 1.00 42.44 C +ATOM 2898 H LEU B 85 17.892 -6.843 -24.496 1.00 40.45 H +ATOM 2899 HA LEU B 85 19.341 -4.737 -23.246 1.00 42.04 H +ATOM 2900 HB3 LEU B 85 19.955 -4.235 -25.615 1.00 40.74 H +ATOM 2901 HB2 LEU B 85 18.799 -5.351 -26.159 1.00 40.74 H +ATOM 2902 HG LEU B 85 20.030 -7.192 -24.927 1.00 40.88 H +ATOM 2903 HD11 LEU B 85 21.840 -7.287 -26.597 1.00 39.04 H +ATOM 2904 HD12 LEU B 85 20.300 -6.779 -27.330 1.00 39.04 H +ATOM 2905 HD13 LEU B 85 21.563 -5.573 -26.988 1.00 39.04 H +ATOM 2906 HD21 LEU B 85 22.340 -6.691 -24.228 1.00 42.44 H +ATOM 2907 HD22 LEU B 85 22.072 -4.969 -24.589 1.00 42.44 H +ATOM 2908 HD23 LEU B 85 21.155 -5.758 -23.283 1.00 42.44 H +ATOM 2909 N HIS B 86 18.223 -2.549 -23.777 1.00 44.63 N +ATOM 2910 CA HIS B 86 17.444 -1.318 -23.767 1.00 45.13 C +ATOM 2911 C HIS B 86 18.373 -0.306 -24.431 1.00 41.39 C +ATOM 2912 O HIS B 86 19.586 -0.539 -24.429 1.00 38.37 O +ATOM 2913 CB HIS B 86 17.119 -0.839 -22.309 1.00 51.26 C +ATOM 2914 CG HIS B 86 16.677 -1.889 -21.270 1.00 58.87 C +ATOM 2915 ND1 HIS B 86 17.565 -2.804 -20.758 1.00 62.46 N +ATOM 2916 CD2 HIS B 86 15.499 -2.186 -20.693 1.00 60.48 C +ATOM 2917 CE1 HIS B 86 16.899 -3.582 -19.944 1.00 61.84 C +ATOM 2918 NE2 HIS B 86 15.649 -3.224 -19.890 1.00 61.83 N +ATOM 2919 H HIS B 86 19.162 -2.488 -23.409 1.00 44.63 H +ATOM 2920 HA HIS B 86 16.528 -1.437 -24.346 1.00 45.13 H +ATOM 2921 HB3 HIS B 86 16.373 -0.045 -22.353 1.00 51.26 H +ATOM 2922 HB2 HIS B 86 17.973 -0.287 -21.917 1.00 51.26 H +ATOM 2923 HD1 HIS B 86 18.602 -2.776 -21.057 1.00 62.46 H +ATOM 2924 HD2 HIS B 86 14.679 -1.637 -20.907 1.00 60.48 H +ATOM 2925 HE1 HIS B 86 17.372 -4.334 -19.464 1.00 61.84 H +ATOM 2926 N THR B 87 17.951 0.841 -24.966 1.00 37.58 N +ATOM 2927 CA THR B 87 18.883 1.796 -25.556 1.00 37.74 C +ATOM 2928 C THR B 87 19.847 2.429 -24.567 1.00 33.31 C +ATOM 2929 O THR B 87 20.916 2.894 -24.945 1.00 30.90 O +ATOM 2930 CB THR B 87 18.114 2.905 -26.273 1.00 40.64 C +ATOM 2931 OG1 THR B 87 17.036 3.278 -25.411 1.00 44.70 O +ATOM 2932 CG2 THR B 87 17.648 2.464 -27.662 1.00 42.50 C +ATOM 2933 H THR B 87 16.966 1.065 -24.969 1.00 37.58 H +ATOM 2934 HA THR B 87 19.474 1.265 -26.303 1.00 37.74 H +ATOM 2935 HB THR B 87 18.776 3.764 -26.388 1.00 40.64 H +ATOM 2936 HG1 THR B 87 16.790 4.190 -25.582 1.00 44.70 H +ATOM 2937 HG21 THR B 87 17.105 3.280 -28.140 1.00 42.50 H +ATOM 2938 HG22 THR B 87 18.514 2.200 -28.269 1.00 42.50 H +ATOM 2939 HG23 THR B 87 16.993 1.598 -27.568 1.00 42.50 H +ATOM 2940 N ASP B 88 19.519 2.436 -23.273 1.00 33.88 N +ATOM 2941 CA ASP B 88 20.434 2.943 -22.265 1.00 34.06 C +ATOM 2942 C ASP B 88 21.599 2.016 -21.976 1.00 30.07 C +ATOM 2943 O ASP B 88 22.459 2.351 -21.168 1.00 29.93 O +ATOM 2944 CB ASP B 88 19.667 3.252 -20.980 1.00 36.70 C +ATOM 2945 CG ASP B 88 18.705 4.418 -21.193 1.00 42.30 C +ATOM 2946 OD1 ASP B 88 19.073 5.462 -21.752 1.00 43.35 O +ATOM 2947 OD2 ASP B 88 17.553 4.254 -20.819 1.00 45.96 O +ATOM 2948 H ASP B 88 18.619 2.084 -22.978 1.00 33.88 H +ATOM 2949 HA ASP B 88 20.845 3.882 -22.636 1.00 34.06 H +ATOM 2950 HB3 ASP B 88 20.372 3.503 -20.188 1.00 36.70 H +ATOM 2951 HB2 ASP B 88 19.106 2.370 -20.671 1.00 36.70 H +ATOM 2952 N ASP B 89 21.635 0.862 -22.647 1.00 27.06 N +ATOM 2953 CA ASP B 89 22.790 -0.034 -22.632 1.00 28.97 C +ATOM 2954 C ASP B 89 23.842 0.381 -23.675 1.00 25.90 C +ATOM 2955 O ASP B 89 24.880 -0.268 -23.795 1.00 25.58 O +ATOM 2956 CB ASP B 89 22.350 -1.496 -22.912 1.00 28.29 C +ATOM 2957 CG ASP B 89 21.489 -2.140 -21.831 1.00 28.53 C +ATOM 2958 OD1 ASP B 89 21.618 -1.788 -20.666 1.00 28.81 O +ATOM 2959 OD2 ASP B 89 20.695 -3.017 -22.146 1.00 26.95 O +ATOM 2960 H ASP B 89 20.839 0.573 -23.198 1.00 27.06 H +ATOM 2961 HA ASP B 89 23.247 0.007 -21.643 1.00 28.97 H +ATOM 2962 HB3 ASP B 89 23.233 -2.111 -23.083 1.00 28.29 H +ATOM 2963 HB2 ASP B 89 21.822 -1.537 -23.865 1.00 28.29 H +ATOM 2964 N THR B 90 23.601 1.442 -24.463 1.00 22.88 N +ATOM 2965 CA THR B 90 24.568 1.932 -25.444 1.00 23.95 C +ATOM 2966 C THR B 90 25.749 2.484 -24.661 1.00 21.35 C +ATOM 2967 O THR B 90 25.557 3.389 -23.846 1.00 21.53 O +ATOM 2968 CB THR B 90 23.921 3.047 -26.331 1.00 25.74 C +ATOM 2969 OG1 THR B 90 22.864 2.377 -27.026 1.00 26.97 O +ATOM 2970 CG2 THR B 90 24.879 3.757 -27.288 1.00 23.62 C +ATOM 2971 H THR B 90 22.723 1.935 -24.391 1.00 22.88 H +ATOM 2972 HA THR B 90 24.900 1.108 -26.075 1.00 23.95 H +ATOM 2973 HB THR B 90 23.478 3.794 -25.673 1.00 25.74 H +ATOM 2974 HG1 THR B 90 22.061 2.416 -26.502 1.00 26.97 H +ATOM 2975 HG21 THR B 90 24.334 4.510 -27.856 1.00 23.62 H +ATOM 2976 HG22 THR B 90 25.673 4.238 -26.717 1.00 23.62 H +ATOM 2977 HG23 THR B 90 25.314 3.030 -27.974 1.00 23.62 H +ATOM 2978 N ALA B 91 26.953 1.959 -24.875 1.00 21.72 N +ATOM 2979 CA ALA B 91 28.104 2.354 -24.089 1.00 22.19 C +ATOM 2980 C ALA B 91 29.372 1.756 -24.678 1.00 19.48 C +ATOM 2981 O ALA B 91 29.361 0.999 -25.645 1.00 19.01 O +ATOM 2982 CB ALA B 91 27.947 1.832 -22.652 1.00 17.84 C +ATOM 2983 H ALA B 91 27.081 1.267 -25.600 1.00 21.72 H +ATOM 2984 HA ALA B 91 28.183 3.441 -24.077 1.00 22.19 H +ATOM 2985 HB1 ALA B 91 28.813 2.129 -22.060 1.00 17.84 H +ATOM 2986 HB2 ALA B 91 27.044 2.252 -22.209 1.00 17.84 H +ATOM 2987 HB3 ALA B 91 27.873 0.745 -22.666 1.00 17.84 H +ATOM 2988 N ARG B 92 30.492 2.155 -24.114 1.00 20.12 N +ATOM 2989 CA ARG B 92 31.753 1.497 -24.365 1.00 18.84 C +ATOM 2990 C ARG B 92 31.905 0.484 -23.236 1.00 16.51 C +ATOM 2991 O ARG B 92 31.730 0.859 -22.080 1.00 16.79 O +ATOM 2992 CB ARG B 92 32.859 2.504 -24.310 1.00 19.79 C +ATOM 2993 CG ARG B 92 34.146 1.860 -24.752 1.00 24.39 C +ATOM 2994 CD ARG B 92 35.141 2.945 -25.026 1.00 29.03 C +ATOM 2995 NE ARG B 92 36.167 2.312 -25.819 1.00 36.81 N +ATOM 2996 CZ ARG B 92 36.198 2.397 -27.151 1.00 38.65 C +ATOM 2997 NH1 ARG B 92 35.325 3.148 -27.827 1.00 40.45 N +ATOM 2998 NH2 ARG B 92 37.151 1.735 -27.804 1.00 39.51 N +ATOM 2999 H ARG B 92 30.487 2.944 -23.484 1.00 20.12 H +ATOM 3000 HA ARG B 92 31.738 0.995 -25.332 1.00 18.84 H +ATOM 3001 HB3 ARG B 92 32.968 2.869 -23.289 1.00 19.79 H +ATOM 3002 HB2 ARG B 92 32.624 3.338 -24.972 1.00 19.79 H +ATOM 3003 HG3 ARG B 92 33.972 1.289 -25.664 1.00 24.39 H +ATOM 3004 HG2 ARG B 92 34.521 1.216 -23.957 1.00 24.39 H +ATOM 3005 HD3 ARG B 92 35.571 3.287 -24.085 1.00 29.03 H +ATOM 3006 HD2 ARG B 92 34.666 3.732 -25.612 1.00 29.03 H +ATOM 3007 HE ARG B 92 36.880 1.790 -25.330 1.00 36.81 H +ATOM 3008 HH12 ARG B 92 35.372 3.193 -28.835 1.00 40.45 H +ATOM 3009 HH11 ARG B 92 34.618 3.671 -27.330 1.00 40.45 H +ATOM 3010 HH22 ARG B 92 37.198 1.781 -28.812 1.00 39.51 H +ATOM 3011 HH21 ARG B 92 37.827 1.186 -27.292 1.00 39.51 H +ATOM 3012 N TYR B 93 32.220 -0.772 -23.534 1.00 16.86 N +ATOM 3013 CA TYR B 93 32.302 -1.842 -22.550 1.00 18.22 C +ATOM 3014 C TYR B 93 33.775 -2.198 -22.412 1.00 19.03 C +ATOM 3015 O TYR B 93 34.430 -2.301 -23.464 1.00 20.09 O +ATOM 3016 CB TYR B 93 31.494 -3.103 -23.010 1.00 17.04 C +ATOM 3017 CG TYR B 93 30.000 -2.919 -22.825 1.00 18.30 C +ATOM 3018 CD1 TYR B 93 29.281 -2.100 -23.691 1.00 17.07 C +ATOM 3019 CD2 TYR B 93 29.373 -3.520 -21.747 1.00 19.14 C +ATOM 3020 CE1 TYR B 93 27.935 -1.861 -23.461 1.00 19.34 C +ATOM 3021 CE2 TYR B 93 28.023 -3.283 -21.524 1.00 18.71 C +ATOM 3022 CZ TYR B 93 27.314 -2.459 -22.374 1.00 19.85 C +ATOM 3023 OH TYR B 93 25.984 -2.211 -22.104 1.00 21.23 O +ATOM 3024 H TYR B 93 32.419 -1.029 -24.490 1.00 16.86 H +ATOM 3025 HA TYR B 93 31.918 -1.490 -21.592 1.00 18.22 H +ATOM 3026 HB3 TYR B 93 31.825 -3.973 -22.443 1.00 17.04 H +ATOM 3027 HB2 TYR B 93 31.707 -3.307 -24.059 1.00 17.04 H +ATOM 3028 HD1 TYR B 93 29.772 -1.651 -24.542 1.00 17.07 H +ATOM 3029 HD2 TYR B 93 29.933 -4.167 -21.088 1.00 19.14 H +ATOM 3030 HE1 TYR B 93 27.380 -1.215 -24.125 1.00 19.34 H +ATOM 3031 HE2 TYR B 93 27.525 -3.744 -20.684 1.00 18.71 H +ATOM 3032 HH TYR B 93 25.654 -1.541 -22.707 1.00 21.23 H +ATOM 3033 N TYR B 94 34.249 -2.443 -21.186 1.00 15.68 N +ATOM 3034 CA TYR B 94 35.646 -2.680 -20.868 1.00 14.12 C +ATOM 3035 C TYR B 94 35.761 -3.886 -19.995 1.00 13.90 C +ATOM 3036 O TYR B 94 34.903 -4.067 -19.123 1.00 15.28 O +ATOM 3037 CB TYR B 94 36.307 -1.623 -20.028 1.00 14.26 C +ATOM 3038 CG TYR B 94 36.460 -0.221 -20.601 1.00 16.04 C +ATOM 3039 CD1 TYR B 94 37.569 0.065 -21.386 1.00 16.50 C +ATOM 3040 CD2 TYR B 94 35.511 0.752 -20.309 1.00 17.71 C +ATOM 3041 CE1 TYR B 94 37.741 1.337 -21.890 1.00 17.17 C +ATOM 3042 CE2 TYR B 94 35.677 2.035 -20.816 1.00 19.45 C +ATOM 3043 CZ TYR B 94 36.797 2.299 -21.593 1.00 20.55 C +ATOM 3044 OH TYR B 94 37.004 3.566 -22.055 1.00 23.96 O +ATOM 3045 H TYR B 94 33.619 -2.473 -20.398 1.00 15.68 H +ATOM 3046 HA TYR B 94 36.214 -2.832 -21.786 1.00 14.12 H +ATOM 3047 HB3 TYR B 94 37.283 -1.984 -19.705 1.00 14.26 H +ATOM 3048 HB2 TYR B 94 35.796 -1.561 -19.067 1.00 14.26 H +ATOM 3049 HD1 TYR B 94 38.293 -0.707 -21.600 1.00 16.50 H +ATOM 3050 HD2 TYR B 94 34.657 0.507 -19.695 1.00 17.71 H +ATOM 3051 HE1 TYR B 94 38.601 1.563 -22.503 1.00 17.17 H +ATOM 3052 HE2 TYR B 94 34.944 2.799 -20.603 1.00 19.45 H +ATOM 3053 HH TYR B 94 36.278 4.130 -21.779 1.00 23.96 H +ATOM 3054 N CYS B 95 36.761 -4.748 -20.234 1.00 14.20 N +ATOM 3055 CA CYS B 95 37.149 -5.720 -19.250 1.00 13.05 C +ATOM 3056 C CYS B 95 38.438 -5.178 -18.638 1.00 14.09 C +ATOM 3057 O CYS B 95 39.215 -4.447 -19.310 1.00 16.12 O +ATOM 3058 CB CYS B 95 37.343 -7.080 -19.888 1.00 15.85 C +ATOM 3059 SG CYS B 95 38.492 -7.300 -21.257 1.00 16.65 S +ATOM 3060 H CYS B 95 37.253 -4.719 -21.116 1.00 14.20 H +ATOM 3061 HA CYS B 95 36.380 -5.785 -18.480 1.00 13.05 H +ATOM 3062 HB3 CYS B 95 36.370 -7.476 -20.178 1.00 15.85 H +ATOM 3063 HB2 CYS B 95 37.580 -7.804 -19.109 1.00 15.85 H +ATOM 3064 N ALA B 96 38.670 -5.454 -17.359 1.00 13.40 N +ATOM 3065 CA ALA B 96 39.853 -4.999 -16.655 1.00 12.33 C +ATOM 3066 C ALA B 96 40.282 -6.103 -15.699 1.00 13.70 C +ATOM 3067 O ALA B 96 39.436 -6.805 -15.115 1.00 14.36 O +ATOM 3068 CB ALA B 96 39.570 -3.768 -15.826 1.00 10.00 C +ATOM 3069 H ALA B 96 38.006 -6.004 -16.833 1.00 13.40 H +ATOM 3070 HA ALA B 96 40.652 -4.792 -17.367 1.00 12.33 H +ATOM 3071 HB1 ALA B 96 40.480 -3.457 -15.314 1.00 10.00 H +ATOM 3072 HB2 ALA B 96 39.226 -2.963 -16.476 1.00 10.00 H +ATOM 3073 HB3 ALA B 96 38.799 -3.994 -15.090 1.00 10.00 H +ATOM 3074 N ARG B 97 41.589 -6.349 -15.588 1.00 12.97 N +ATOM 3075 CA ARG B 97 42.117 -7.298 -14.633 1.00 12.03 C +ATOM 3076 C ARG B 97 42.064 -6.729 -13.201 1.00 14.46 C +ATOM 3077 O ARG B 97 42.436 -5.571 -12.918 1.00 16.30 O +ATOM 3078 CB ARG B 97 43.572 -7.634 -14.990 1.00 11.35 C +ATOM 3079 CG ARG B 97 44.068 -8.837 -14.175 1.00 12.20 C +ATOM 3080 CD ARG B 97 45.504 -9.186 -14.434 1.00 10.15 C +ATOM 3081 NE ARG B 97 46.470 -8.305 -13.813 1.00 14.90 N +ATOM 3082 CZ ARG B 97 47.753 -8.644 -13.702 1.00 13.92 C +ATOM 3083 NH1 ARG B 97 48.190 -9.842 -14.086 1.00 14.34 N +ATOM 3084 NH2 ARG B 97 48.608 -7.820 -13.102 1.00 16.95 N +ATOM 3085 H ARG B 97 42.246 -5.865 -16.183 1.00 12.97 H +ATOM 3086 HA ARG B 97 41.522 -8.210 -14.674 1.00 12.03 H +ATOM 3087 HB3 ARG B 97 44.205 -6.771 -14.784 1.00 11.35 H +ATOM 3088 HB2 ARG B 97 43.641 -7.863 -16.053 1.00 11.35 H +ATOM 3089 HG3 ARG B 97 43.441 -9.702 -14.390 1.00 12.20 H +ATOM 3090 HG2 ARG B 97 43.931 -8.636 -13.113 1.00 12.20 H +ATOM 3091 HD3 ARG B 97 45.680 -9.213 -15.509 1.00 10.15 H +ATOM 3092 HD2 ARG B 97 45.690 -10.210 -14.111 1.00 10.15 H +ATOM 3093 HE ARG B 97 46.151 -7.414 -13.459 1.00 14.90 H +ATOM 3094 HH12 ARG B 97 49.168 -10.077 -13.992 1.00 14.34 H +ATOM 3095 HH11 ARG B 97 47.544 -10.516 -14.471 1.00 14.34 H +ATOM 3096 HH22 ARG B 97 49.581 -8.076 -13.017 1.00 16.95 H +ATOM 3097 HH21 ARG B 97 48.284 -6.938 -12.731 1.00 16.95 H +ATOM 3098 N GLU B 98 41.586 -7.562 -12.280 1.00 12.47 N +ATOM 3099 CA GLU B 98 41.648 -7.217 -10.886 1.00 12.99 C +ATOM 3100 C GLU B 98 42.817 -7.978 -10.288 1.00 11.55 C +ATOM 3101 O GLU B 98 42.907 -9.213 -10.402 1.00 14.10 O +ATOM 3102 CB GLU B 98 40.400 -7.618 -10.144 1.00 14.25 C +ATOM 3103 CG GLU B 98 40.452 -7.154 -8.673 1.00 15.05 C +ATOM 3104 CD GLU B 98 39.092 -7.121 -7.975 1.00 17.20 C +ATOM 3105 OE1 GLU B 98 38.092 -6.939 -8.658 1.00 15.93 O +ATOM 3106 OE2 GLU B 98 39.050 -7.260 -6.756 1.00 15.39 O +ATOM 3107 H GLU B 98 41.177 -8.442 -12.559 1.00 12.47 H +ATOM 3108 HA GLU B 98 41.812 -6.145 -10.779 1.00 12.99 H +ATOM 3109 HB3 GLU B 98 40.290 -8.702 -10.179 1.00 14.25 H +ATOM 3110 HB2 GLU B 98 39.530 -7.178 -10.633 1.00 14.25 H +ATOM 3111 HG3 GLU B 98 40.908 -6.165 -8.622 1.00 15.05 H +ATOM 3112 HG2 GLU B 98 41.129 -7.800 -8.114 1.00 15.05 H +ATOM 3113 N ARG B 99 43.681 -7.248 -9.612 1.00 10.98 N +ATOM 3114 CA ARG B 99 44.751 -7.824 -8.850 1.00 11.85 C +ATOM 3115 C ARG B 99 44.632 -7.287 -7.430 1.00 10.49 C +ATOM 3116 O ARG B 99 44.845 -6.103 -7.200 1.00 11.09 O +ATOM 3117 CB ARG B 99 46.067 -7.416 -9.442 1.00 15.40 C +ATOM 3118 CG ARG B 99 47.138 -8.143 -8.709 1.00 20.02 C +ATOM 3119 CD ARG B 99 48.379 -7.350 -8.849 1.00 22.84 C +ATOM 3120 NE ARG B 99 49.340 -8.022 -8.030 1.00 30.25 N +ATOM 3121 CZ ARG B 99 50.559 -7.546 -7.851 1.00 35.06 C +ATOM 3122 NH1 ARG B 99 51.024 -6.483 -8.527 1.00 37.67 N +ATOM 3123 NH2 ARG B 99 51.336 -8.225 -7.018 1.00 37.39 N +ATOM 3124 H ARG B 99 43.605 -6.241 -9.617 1.00 10.98 H +ATOM 3125 HA ARG B 99 44.664 -8.911 -8.847 1.00 11.85 H +ATOM 3126 HB3 ARG B 99 46.205 -6.342 -9.315 1.00 15.40 H +ATOM 3127 HB2 ARG B 99 46.094 -7.696 -10.495 1.00 15.40 H +ATOM 3128 HG3 ARG B 99 47.283 -9.125 -9.159 1.00 20.02 H +ATOM 3129 HG2 ARG B 99 46.871 -8.215 -7.655 1.00 20.02 H +ATOM 3130 HD3 ARG B 99 48.212 -6.346 -8.460 1.00 22.84 H +ATOM 3131 HD2 ARG B 99 48.709 -7.375 -9.888 1.00 22.84 H +ATOM 3132 HE ARG B 99 49.064 -8.884 -7.582 1.00 30.25 H +ATOM 3133 HH12 ARG B 99 51.963 -6.150 -8.361 1.00 37.67 H +ATOM 3134 HH11 ARG B 99 50.435 -6.016 -9.202 1.00 37.67 H +ATOM 3135 HH22 ARG B 99 52.279 -7.912 -6.839 1.00 37.39 H +ATOM 3136 HH21 ARG B 99 50.984 -9.055 -6.563 1.00 37.39 H +ATOM 3137 N ASP B 100 44.224 -8.106 -6.464 1.00 8.92 N +ATOM 3138 CA ASP B 100 44.160 -7.700 -5.079 1.00 10.96 C +ATOM 3139 C ASP B 100 43.546 -6.307 -4.775 1.00 10.10 C +ATOM 3140 O ASP B 100 44.097 -5.418 -4.135 1.00 10.77 O +ATOM 3141 CB ASP B 100 45.581 -7.797 -4.494 1.00 9.55 C +ATOM 3142 CG ASP B 100 45.614 -7.785 -2.979 1.00 12.58 C +ATOM 3143 OD1 ASP B 100 44.706 -8.363 -2.378 1.00 12.97 O +ATOM 3144 OD2 ASP B 100 46.531 -7.213 -2.416 1.00 14.49 O +ATOM 3145 H ASP B 100 43.945 -9.051 -6.687 1.00 8.92 H +ATOM 3146 HA ASP B 100 43.550 -8.438 -4.558 1.00 10.96 H +ATOM 3147 HB3 ASP B 100 46.186 -6.975 -4.876 1.00 9.55 H +ATOM 3148 HB2 ASP B 100 46.061 -8.705 -4.859 1.00 9.55 H +ATOM 3149 N TYR B 101 42.289 -6.227 -5.245 1.00 9.35 N +ATOM 3150 CA TYR B 101 41.403 -5.080 -5.045 1.00 10.99 C +ATOM 3151 C TYR B 101 41.802 -3.751 -5.704 1.00 13.35 C +ATOM 3152 O TYR B 101 41.624 -2.657 -5.149 1.00 11.81 O +ATOM 3153 CB TYR B 101 41.157 -4.919 -3.480 1.00 12.47 C +ATOM 3154 CG TYR B 101 40.623 -6.223 -2.907 1.00 11.97 C +ATOM 3155 CD1 TYR B 101 39.279 -6.545 -3.045 1.00 12.15 C +ATOM 3156 CD2 TYR B 101 41.500 -7.152 -2.370 1.00 11.69 C +ATOM 3157 CE1 TYR B 101 38.829 -7.807 -2.642 1.00 12.70 C +ATOM 3158 CE2 TYR B 101 41.078 -8.405 -1.977 1.00 10.72 C +ATOM 3159 CZ TYR B 101 39.734 -8.711 -2.132 1.00 14.73 C +ATOM 3160 OH TYR B 101 39.288 -9.962 -1.788 1.00 15.75 O +ATOM 3161 H TYR B 101 41.899 -6.992 -5.776 1.00 9.35 H +ATOM 3162 HA TYR B 101 40.442 -5.358 -5.478 1.00 10.99 H +ATOM 3163 HB3 TYR B 101 40.433 -4.123 -3.306 1.00 12.47 H +ATOM 3164 HB2 TYR B 101 42.096 -4.664 -2.989 1.00 12.47 H +ATOM 3165 HD1 TYR B 101 38.591 -5.824 -3.461 1.00 12.15 H +ATOM 3166 HD2 TYR B 101 42.544 -6.903 -2.250 1.00 11.69 H +ATOM 3167 HE1 TYR B 101 37.783 -8.062 -2.733 1.00 12.70 H +ATOM 3168 HE2 TYR B 101 41.786 -9.109 -1.565 1.00 10.72 H +ATOM 3169 HH TYR B 101 38.344 -10.022 -1.951 1.00 15.75 H +ATOM 3170 N ARG B 102 42.342 -3.854 -6.923 1.00 11.06 N +ATOM 3171 CA ARG B 102 42.533 -2.714 -7.815 1.00 14.20 C +ATOM 3172 C ARG B 102 42.523 -3.258 -9.243 1.00 13.07 C +ATOM 3173 O ARG B 102 42.897 -4.403 -9.502 1.00 15.89 O +ATOM 3174 CB ARG B 102 43.864 -1.953 -7.572 1.00 11.86 C +ATOM 3175 CG ARG B 102 45.206 -2.684 -7.664 1.00 12.63 C +ATOM 3176 CD ARG B 102 45.592 -3.273 -6.327 1.00 15.12 C +ATOM 3177 NE ARG B 102 46.975 -3.706 -6.406 1.00 15.40 N +ATOM 3178 CZ ARG B 102 47.614 -4.327 -5.430 1.00 18.53 C +ATOM 3179 NH1 ARG B 102 46.991 -4.657 -4.290 1.00 19.28 N +ATOM 3180 NH2 ARG B 102 48.901 -4.633 -5.628 1.00 18.42 N +ATOM 3181 H ARG B 102 42.641 -4.755 -7.268 1.00 11.06 H +ATOM 3182 HA ARG B 102 41.700 -2.022 -7.692 1.00 14.20 H +ATOM 3183 HB3 ARG B 102 43.807 -1.439 -6.612 1.00 11.86 H +ATOM 3184 HB2 ARG B 102 43.894 -1.078 -8.221 1.00 11.86 H +ATOM 3185 HG3 ARG B 102 45.978 -1.986 -7.990 1.00 12.63 H +ATOM 3186 HG2 ARG B 102 45.135 -3.481 -8.405 1.00 12.63 H +ATOM 3187 HD3 ARG B 102 44.955 -4.131 -6.111 1.00 15.12 H +ATOM 3188 HD2 ARG B 102 45.494 -2.512 -5.553 1.00 15.12 H +ATOM 3189 HE ARG B 102 47.451 -3.506 -7.274 1.00 15.40 H +ATOM 3190 HH12 ARG B 102 47.498 -5.131 -3.557 1.00 19.28 H +ATOM 3191 HH11 ARG B 102 46.015 -4.431 -4.164 1.00 19.28 H +ATOM 3192 HH22 ARG B 102 49.424 -5.108 -4.906 1.00 18.42 H +ATOM 3193 HH21 ARG B 102 49.350 -4.389 -6.499 1.00 18.42 H +ATOM 3194 N LEU B 103 42.057 -2.449 -10.194 1.00 14.39 N +ATOM 3195 CA LEU B 103 41.969 -2.842 -11.594 1.00 12.07 C +ATOM 3196 C LEU B 103 43.193 -2.218 -12.251 1.00 11.41 C +ATOM 3197 O LEU B 103 43.254 -1.025 -12.571 1.00 12.76 O +ATOM 3198 CB LEU B 103 40.650 -2.320 -12.190 1.00 11.74 C +ATOM 3199 CG LEU B 103 39.338 -2.733 -11.475 1.00 14.47 C +ATOM 3200 CD1 LEU B 103 38.179 -2.301 -12.345 1.00 15.31 C +ATOM 3201 CD2 LEU B 103 39.262 -4.226 -11.233 1.00 11.26 C +ATOM 3202 H LEU B 103 41.745 -1.518 -9.957 1.00 14.39 H +ATOM 3203 HA LEU B 103 42.013 -3.928 -11.680 1.00 12.07 H +ATOM 3204 HB3 LEU B 103 40.592 -2.609 -13.240 1.00 11.74 H +ATOM 3205 HB2 LEU B 103 40.693 -1.233 -12.259 1.00 11.74 H +ATOM 3206 HG LEU B 103 39.277 -2.214 -10.518 1.00 14.47 H +ATOM 3207 HD11 LEU B 103 37.241 -2.579 -11.866 1.00 15.31 H +ATOM 3208 HD12 LEU B 103 38.210 -1.220 -12.482 1.00 15.31 H +ATOM 3209 HD13 LEU B 103 38.250 -2.792 -13.316 1.00 15.31 H +ATOM 3210 HD21 LEU B 103 38.325 -4.466 -10.730 1.00 11.26 H +ATOM 3211 HD22 LEU B 103 39.307 -4.752 -12.187 1.00 11.26 H +ATOM 3212 HD23 LEU B 103 40.099 -4.536 -10.608 1.00 11.26 H +ATOM 3213 N ASP B 104 44.188 -3.085 -12.387 1.00 12.63 N +ATOM 3214 CA ASP B 104 45.471 -2.589 -12.824 1.00 14.17 C +ATOM 3215 C ASP B 104 45.671 -2.579 -14.327 1.00 15.27 C +ATOM 3216 O ASP B 104 46.493 -1.810 -14.800 1.00 17.63 O +ATOM 3217 CB ASP B 104 46.561 -3.401 -12.163 1.00 14.29 C +ATOM 3218 CG ASP B 104 46.590 -4.921 -12.341 1.00 13.69 C +ATOM 3219 OD1 ASP B 104 45.727 -5.535 -12.969 1.00 14.21 O +ATOM 3220 OD2 ASP B 104 47.524 -5.502 -11.822 1.00 16.01 O +ATOM 3221 H ASP B 104 44.036 -4.063 -12.186 1.00 12.63 H +ATOM 3222 HA ASP B 104 45.565 -1.562 -12.472 1.00 14.17 H +ATOM 3223 HB3 ASP B 104 46.580 -3.168 -11.098 1.00 14.29 H +ATOM 3224 HB2 ASP B 104 47.530 -2.992 -12.449 1.00 14.29 H +ATOM 3225 N TYR B 105 44.976 -3.359 -15.126 1.00 13.57 N +ATOM 3226 CA TYR B 105 45.170 -3.377 -16.560 1.00 15.91 C +ATOM 3227 C TYR B 105 43.785 -3.405 -17.149 1.00 15.99 C +ATOM 3228 O TYR B 105 42.941 -4.190 -16.704 1.00 16.72 O +ATOM 3229 CB TYR B 105 45.933 -4.623 -17.040 1.00 17.32 C +ATOM 3230 CG TYR B 105 47.403 -4.504 -16.739 1.00 21.00 C +ATOM 3231 CD1 TYR B 105 48.232 -3.738 -17.536 1.00 21.58 C +ATOM 3232 CD2 TYR B 105 47.899 -5.171 -15.633 1.00 22.58 C +ATOM 3233 CE1 TYR B 105 49.571 -3.637 -17.207 1.00 25.94 C +ATOM 3234 CE2 TYR B 105 49.231 -5.076 -15.295 1.00 25.81 C +ATOM 3235 CZ TYR B 105 50.061 -4.309 -16.090 1.00 29.33 C +ATOM 3236 OH TYR B 105 51.404 -4.234 -15.739 1.00 31.75 O +ATOM 3237 H TYR B 105 44.275 -3.977 -14.744 1.00 13.57 H +ATOM 3238 HA TYR B 105 45.692 -2.474 -16.877 1.00 15.91 H +ATOM 3239 HB3 TYR B 105 45.791 -4.744 -18.114 1.00 17.32 H +ATOM 3240 HB2 TYR B 105 45.532 -5.507 -16.545 1.00 17.32 H +ATOM 3241 HD1 TYR B 105 47.831 -3.230 -18.401 1.00 21.58 H +ATOM 3242 HD2 TYR B 105 47.240 -5.773 -15.025 1.00 22.58 H +ATOM 3243 HE1 TYR B 105 50.233 -3.039 -17.815 1.00 25.94 H +ATOM 3244 HE2 TYR B 105 49.606 -5.595 -14.425 1.00 25.81 H +ATOM 3245 HH TYR B 105 51.869 -3.677 -16.368 1.00 31.75 H +ATOM 3246 N TRP B 106 43.561 -2.582 -18.163 1.00 15.76 N +ATOM 3247 CA TRP B 106 42.285 -2.382 -18.799 1.00 13.64 C +ATOM 3248 C TRP B 106 42.423 -2.617 -20.283 1.00 14.52 C +ATOM 3249 O TRP B 106 43.464 -2.344 -20.901 1.00 15.79 O +ATOM 3250 CB TRP B 106 41.785 -0.947 -18.600 1.00 14.35 C +ATOM 3251 CG TRP B 106 41.375 -0.536 -17.195 1.00 14.89 C +ATOM 3252 CD1 TRP B 106 42.270 -0.422 -16.158 1.00 14.87 C +ATOM 3253 CD2 TRP B 106 40.096 -0.189 -16.823 1.00 16.49 C +ATOM 3254 NE1 TRP B 106 41.567 -0.006 -15.138 1.00 15.77 N +ATOM 3255 CE2 TRP B 106 40.274 0.150 -15.483 1.00 16.35 C +ATOM 3256 CE3 TRP B 106 38.841 -0.112 -17.402 1.00 15.73 C +ATOM 3257 CZ2 TRP B 106 39.199 0.565 -14.708 1.00 17.44 C +ATOM 3258 CZ3 TRP B 106 37.774 0.306 -16.627 1.00 18.35 C +ATOM 3259 CH2 TRP B 106 37.951 0.639 -15.295 1.00 15.08 C +ATOM 3260 H TRP B 106 44.319 -2.036 -18.547 1.00 15.76 H +ATOM 3261 HA TRP B 106 41.558 -3.081 -18.386 1.00 13.64 H +ATOM 3262 HB3 TRP B 106 40.957 -0.758 -19.284 1.00 14.35 H +ATOM 3263 HB2 TRP B 106 42.537 -0.251 -18.971 1.00 14.35 H +ATOM 3264 HD1 TRP B 106 43.311 -0.665 -16.314 1.00 14.87 H +ATOM 3265 HE1 TRP B 106 42.015 0.152 -14.247 1.00 15.77 H +ATOM 3266 HE3 TRP B 106 38.708 -0.376 -18.441 1.00 15.73 H +ATOM 3267 HZ2 TRP B 106 39.349 0.822 -13.670 1.00 17.44 H +ATOM 3268 HZ3 TRP B 106 36.787 0.376 -17.060 1.00 18.35 H +ATOM 3269 HH2 TRP B 106 37.099 0.960 -14.714 1.00 15.08 H +ATOM 3270 N GLY B 107 41.368 -3.132 -20.882 1.00 14.74 N +ATOM 3271 CA GLY B 107 41.345 -3.259 -22.322 1.00 17.39 C +ATOM 3272 C GLY B 107 41.007 -1.899 -22.940 1.00 19.56 C +ATOM 3273 O GLY B 107 40.738 -0.927 -22.216 1.00 15.81 O +ATOM 3274 H GLY B 107 40.576 -3.438 -20.335 1.00 14.74 H +ATOM 3275 HA3 GLY B 107 40.587 -3.987 -22.610 1.00 17.39 H +ATOM 3276 HA2 GLY B 107 42.324 -3.584 -22.673 1.00 17.39 H +ATOM 3277 N GLN B 108 40.965 -1.810 -24.278 1.00 20.72 N +ATOM 3278 CA GLN B 108 40.604 -0.570 -24.965 1.00 23.22 C +ATOM 3279 C GLN B 108 39.116 -0.269 -25.001 1.00 19.40 C +ATOM 3280 O GLN B 108 38.715 0.883 -25.134 1.00 21.41 O +ATOM 3281 CB GLN B 108 41.147 -0.606 -26.386 1.00 30.06 C +ATOM 3282 CG GLN B 108 42.581 -0.117 -26.343 1.00 42.64 C +ATOM 3283 CD GLN B 108 43.180 0.265 -27.696 1.00 51.02 C +ATOM 3284 OE1 GLN B 108 42.492 0.548 -28.688 1.00 54.44 O +ATOM 3285 NE2 GLN B 108 44.503 0.302 -27.758 1.00 53.76 N +ATOM 3286 H GLN B 108 41.187 -2.616 -24.845 1.00 20.72 H +ATOM 3287 HA GLN B 108 41.095 0.252 -24.444 1.00 23.22 H +ATOM 3288 HB3 GLN B 108 40.556 0.058 -27.017 1.00 30.06 H +ATOM 3289 HB2 GLN B 108 41.124 -1.631 -26.757 1.00 30.06 H +ATOM 3290 HG3 GLN B 108 43.207 -0.876 -25.873 1.00 42.64 H +ATOM 3291 HG2 GLN B 108 42.652 0.733 -25.665 1.00 42.64 H +ATOM 3292 HE22 GLN B 108 44.961 0.548 -28.624 1.00 53.76 H +ATOM 3293 HE21 GLN B 108 45.053 0.085 -26.939 1.00 53.76 H +ATOM 3294 N GLY B 109 38.299 -1.293 -24.815 1.00 16.80 N +ATOM 3295 CA GLY B 109 36.858 -1.184 -24.846 1.00 17.52 C +ATOM 3296 C GLY B 109 36.317 -1.502 -26.227 1.00 20.43 C +ATOM 3297 O GLY B 109 37.093 -1.523 -27.190 1.00 21.87 O +ATOM 3298 H GLY B 109 38.675 -2.214 -24.640 1.00 16.80 H +ATOM 3299 HA3 GLY B 109 36.564 -0.172 -24.565 1.00 17.52 H +ATOM 3300 HA2 GLY B 109 36.426 -1.873 -24.120 1.00 17.52 H +ATOM 3301 N THR B 110 35.032 -1.851 -26.310 1.00 22.05 N +ATOM 3302 CA THR B 110 34.316 -2.042 -27.559 1.00 22.66 C +ATOM 3303 C THR B 110 33.118 -1.119 -27.418 1.00 21.51 C +ATOM 3304 O THR B 110 32.537 -1.071 -26.328 1.00 22.37 O +ATOM 3305 CB THR B 110 33.619 -3.407 -27.817 1.00 25.15 C +ATOM 3306 OG1 THR B 110 34.001 -4.417 -26.892 1.00 29.20 O +ATOM 3307 CG2 THR B 110 33.898 -3.762 -29.248 1.00 24.75 C +ATOM 3308 H THR B 110 34.494 -2.000 -25.468 1.00 22.05 H +ATOM 3309 HA THR B 110 34.933 -1.753 -28.410 1.00 22.66 H +ATOM 3310 HB THR B 110 32.544 -3.255 -27.717 1.00 25.15 H +ATOM 3311 HG1 THR B 110 33.772 -4.139 -26.002 1.00 29.20 H +ATOM 3312 HG21 THR B 110 33.429 -4.717 -29.484 1.00 24.75 H +ATOM 3313 HG22 THR B 110 33.493 -2.988 -29.900 1.00 24.75 H +ATOM 3314 HG23 THR B 110 34.975 -3.839 -29.401 1.00 24.75 H +ATOM 3315 N THR B 111 32.705 -0.431 -28.465 1.00 23.23 N +ATOM 3316 CA THR B 111 31.507 0.386 -28.470 1.00 24.40 C +ATOM 3317 C THR B 111 30.289 -0.461 -28.839 1.00 25.25 C +ATOM 3318 O THR B 111 30.350 -1.304 -29.746 1.00 23.57 O +ATOM 3319 CB THR B 111 31.697 1.491 -29.474 1.00 26.05 C +ATOM 3320 OG1 THR B 111 32.899 2.112 -29.078 1.00 29.18 O +ATOM 3321 CG2 THR B 111 30.598 2.526 -29.508 1.00 30.22 C +ATOM 3322 H THR B 111 33.233 -0.456 -29.326 1.00 23.23 H +ATOM 3323 HA THR B 111 31.360 0.818 -27.480 1.00 24.40 H +ATOM 3324 HB THR B 111 31.821 1.061 -30.468 1.00 26.05 H +ATOM 3325 HG1 THR B 111 33.096 2.838 -29.674 1.00 29.18 H +ATOM 3326 HG21 THR B 111 30.829 3.277 -30.263 1.00 30.22 H +ATOM 3327 HG22 THR B 111 29.652 2.044 -29.754 1.00 30.22 H +ATOM 3328 HG23 THR B 111 30.519 3.005 -28.532 1.00 30.22 H +ATOM 3329 N LEU B 112 29.187 -0.348 -28.107 1.00 26.79 N +ATOM 3330 CA LEU B 112 27.962 -1.032 -28.483 1.00 27.40 C +ATOM 3331 C LEU B 112 26.846 -0.006 -28.608 1.00 27.76 C +ATOM 3332 O LEU B 112 26.730 0.872 -27.739 1.00 27.06 O +ATOM 3333 CB LEU B 112 27.558 -2.067 -27.432 1.00 29.76 C +ATOM 3334 CG LEU B 112 26.304 -2.839 -27.818 1.00 32.19 C +ATOM 3335 CD1 LEU B 112 26.656 -3.936 -28.798 1.00 32.24 C +ATOM 3336 CD2 LEU B 112 25.665 -3.397 -26.587 1.00 32.10 C +ATOM 3337 H LEU B 112 29.191 0.221 -27.273 1.00 26.79 H +ATOM 3338 HA LEU B 112 28.105 -1.529 -29.443 1.00 27.40 H +ATOM 3339 HB3 LEU B 112 27.397 -1.569 -26.476 1.00 29.76 H +ATOM 3340 HB2 LEU B 112 28.380 -2.766 -27.277 1.00 29.76 H +ATOM 3341 HG LEU B 112 25.604 -2.154 -28.296 1.00 32.19 H +ATOM 3342 HD11 LEU B 112 25.754 -4.484 -29.070 1.00 32.24 H +ATOM 3343 HD12 LEU B 112 27.097 -3.497 -29.693 1.00 32.24 H +ATOM 3344 HD13 LEU B 112 27.371 -4.619 -28.339 1.00 32.24 H +ATOM 3345 HD21 LEU B 112 24.767 -3.950 -26.862 1.00 32.10 H +ATOM 3346 HD22 LEU B 112 26.364 -4.066 -26.086 1.00 32.10 H +ATOM 3347 HD23 LEU B 112 25.397 -2.582 -25.915 1.00 32.10 H +ATOM 3348 N THR B 113 26.097 -0.017 -29.705 1.00 28.22 N +ATOM 3349 CA THR B 113 24.921 0.826 -29.824 1.00 30.65 C +ATOM 3350 C THR B 113 23.725 -0.127 -29.830 1.00 32.77 C +ATOM 3351 O THR B 113 23.756 -1.195 -30.464 1.00 29.59 O +ATOM 3352 CB THR B 113 24.984 1.682 -31.129 1.00 28.51 C +ATOM 3353 OG1 THR B 113 26.115 2.543 -30.987 1.00 29.52 O +ATOM 3354 CG2 THR B 113 23.766 2.580 -31.351 1.00 28.23 C +ATOM 3355 H THR B 113 26.342 -0.620 -30.477 1.00 28.22 H +ATOM 3356 HA THR B 113 24.857 1.486 -28.959 1.00 30.65 H +ATOM 3357 HB THR B 113 25.123 1.030 -31.991 1.00 28.51 H +ATOM 3358 HG1 THR B 113 26.909 2.014 -30.883 1.00 29.52 H +ATOM 3359 HG21 THR B 113 23.891 3.139 -32.278 1.00 28.23 H +ATOM 3360 HG22 THR B 113 22.868 1.966 -31.416 1.00 28.23 H +ATOM 3361 HG23 THR B 113 23.670 3.276 -30.518 1.00 28.23 H +ATOM 3362 N VAL B 114 22.724 0.195 -29.001 1.00 36.73 N +ATOM 3363 CA VAL B 114 21.485 -0.560 -28.980 1.00 40.72 C +ATOM 3364 C VAL B 114 20.483 0.254 -29.806 1.00 45.97 C +ATOM 3365 O VAL B 114 20.208 1.423 -29.503 1.00 47.22 O +ATOM 3366 CB VAL B 114 20.972 -0.739 -27.530 1.00 38.37 C +ATOM 3367 CG1 VAL B 114 19.756 -1.665 -27.545 1.00 39.37 C +ATOM 3368 CG2 VAL B 114 22.014 -1.369 -26.652 1.00 35.36 C +ATOM 3369 H VAL B 114 22.822 0.979 -28.372 1.00 36.73 H +ATOM 3370 HA VAL B 114 21.638 -1.536 -29.441 1.00 40.72 H +ATOM 3371 HB VAL B 114 20.688 0.231 -27.121 1.00 38.37 H +ATOM 3372 HG11 VAL B 114 19.387 -1.798 -26.528 1.00 39.37 H +ATOM 3373 HG12 VAL B 114 18.972 -1.226 -28.161 1.00 39.37 H +ATOM 3374 HG13 VAL B 114 20.041 -2.633 -27.957 1.00 39.37 H +ATOM 3375 HG21 VAL B 114 21.620 -1.480 -25.642 1.00 35.36 H +ATOM 3376 HG22 VAL B 114 22.279 -2.350 -27.048 1.00 35.36 H +ATOM 3377 HG23 VAL B 114 22.901 -0.736 -26.628 1.00 35.36 H +ATOM 3378 N SER B 115 19.980 -0.354 -30.874 1.00 52.75 N +ATOM 3379 CA SER B 115 19.025 0.230 -31.808 1.00 59.31 C +ATOM 3380 C SER B 115 17.537 0.038 -31.446 1.00 61.91 C +ATOM 3381 O SER B 115 17.191 -0.073 -30.256 1.00 63.92 O +ATOM 3382 CB SER B 115 19.381 -0.386 -33.169 1.00 59.64 C +ATOM 3383 OG SER B 115 19.545 -1.807 -33.212 1.00 59.36 O +ATOM 3384 H SER B 115 20.256 -1.300 -31.093 1.00 52.75 H +ATOM 3385 HA SER B 115 19.221 1.301 -31.863 1.00 59.31 H +ATOM 3386 HB3 SER B 115 20.283 0.091 -33.554 1.00 59.64 H +ATOM 3387 HB2 SER B 115 18.633 -0.089 -33.904 1.00 59.64 H +ATOM 3388 HG SER B 115 18.714 -2.218 -33.462 1.00 59.36 H +ATOM 3389 N SER B 116 16.655 0.080 -32.460 1.00 62.96 N +ATOM 3390 CA SER B 116 15.260 -0.278 -32.304 1.00 65.28 C +ATOM 3391 C SER B 116 15.167 -1.792 -32.522 1.00 66.96 C +ATOM 3392 O SER B 116 14.326 -2.422 -31.880 1.00 70.24 O +ATOM 3393 CB SER B 116 14.387 0.444 -33.333 1.00 65.65 C +ATOM 3394 OG SER B 116 14.328 1.850 -33.106 1.00 65.70 O +ATOM 3395 OXT SER B 116 15.971 -2.353 -33.275 1.00 66.46 O +ATOM 3396 H SER B 116 16.956 0.371 -33.379 1.00 62.96 H +ATOM 3397 HA SER B 116 14.926 -0.029 -31.297 1.00 65.28 H +ATOM 3398 HB3 SER B 116 13.379 0.030 -33.307 1.00 65.65 H +ATOM 3399 HB2 SER B 116 14.775 0.255 -34.334 1.00 65.65 H +ATOM 3400 HG SER B 116 15.212 2.220 -33.157 1.00 65.70 H +TER 3401 SER B 116 +END diff --git a/test/PDB/BondsRestoring/3mxw_ab_b.mae b/test/PDB/BondsRestoring/3mxw_ab_b.mae new file mode 100644 index 0000000..f3afb0c --- /dev/null +++ b/test/PDB/BondsRestoring/3mxw_ab_b.mae @@ -0,0 +1,13238 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_pdb_PDB_format_version + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + "" + 3.0 + /data/user/asadovnikov/git/abase/data/3mxw_H+L|A/prepared_schrod/3mxw_ab_b.pdb + 1 + 2 + m_atom[6548] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_insertion_code + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_secondary_structure + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + i_pdb_seqres_index + ::: + 1 32 -30.402000 -17.217000 36.999000 1 " " D L 2 "ASP " " N " 7 1 0 1 32.44 1 1 + 2 3 -29.057000 -16.989000 36.410000 1 " " D L 2 "ASP " " CA " 6 0 0 1 29.73 2 1 + 3 2 -28.867000 -15.542000 35.999000 1 " " D L 2 "ASP " " C " 6 0 0 1 28.06 3 1 + 4 15 -29.833000 -14.828000 35.719000 1 " " D L 2 "ASP " " O " 8 0 0 1 25.63 4 1 + 5 3 -28.841000 -17.904000 35.212000 1 " " D L 2 "ASP " " CB " 6 0 0 1 32.55 5 1 + 6 2 -29.043000 -19.374000 35.557000 1 " " D L 2 "ASP " " CG " 6 0 0 1 34.56 6 1 + 7 15 -29.521000 -19.690000 36.677000 1 " " D L 2 "ASP " " OD1" 8 0 0 1 35.61 7 1 + 8 18 -28.726000 -20.211000 34.697000 1 " " D L 2 "ASP " " OD2" 8 -1 0 1 31.69 8 1 + 9 44 -30.495000 -18.188000 37.261000 1 " " D L 2 "ASP " " H1 " 1 0 0 1 32.44 9 1 + 10 44 -30.515000 -16.636000 37.817000 1 " " D L 2 "ASP " " H2 " 1 0 0 1 32.44 10 1 + 11 44 -31.112000 -16.983000 36.320000 1 " " D L 2 "ASP " " H3 " 1 0 0 1 32.44 11 1 + 12 41 -28.308000 -17.231000 37.164000 1 " " D L 2 "ASP " " HA " 1 0 0 1 29.73 12 1 + 13 41 -27.834000 -17.758000 34.822000 1 " " D L 2 "ASP " " HB3" 1 0 0 1 32.55 13 1 + 14 41 -29.526000 -17.622000 34.413000 1 " " D L 2 "ASP " " HB2" 1 0 0 1 32.55 14 1 + 15 25 -27.613000 -15.114000 35.969000 2 " " I L 2 "ILE " " N " 7 0 0 1 23.01 15 2 + 16 3 -27.286000 -13.751000 35.595000 2 " " I L 2 "ILE " " CA " 6 0 0 1 22.66 16 2 + 17 2 -27.155000 -13.672000 34.078000 2 " " I L 2 "ILE " " C " 6 0 0 1 19.9 17 2 + 18 15 -26.507000 -14.511000 33.460000 2 " " I L 2 "ILE " " O " 8 0 0 1 20.48 18 2 + 19 3 -26.007000 -13.263000 36.297000 2 " " I L 2 "ILE " " CB " 6 0 0 1 21.88 19 2 + 20 3 -26.151000 -13.440000 37.818000 2 " " I L 2 "ILE " " CG1" 6 0 0 1 20.73 20 2 + 21 3 -25.720000 -11.800000 35.936000 2 " " I L 2 "ILE " " CG2" 6 0 0 1 21.08 21 2 + 22 3 -24.954000 -12.959000 38.631000 2 " " I L 2 "ILE " " CD1" 6 0 0 1 22.84 22 2 + 23 43 -26.859000 -15.742000 36.210000 2 " " I L 2 "ILE " " H " 1 0 0 1 23.01 23 2 + 24 41 -28.110000 -13.106000 35.900000 2 " " I L 2 "ILE " " HA " 1 0 0 1 22.66 24 2 + 25 41 -25.171000 -13.874000 35.956000 2 " " I L 2 "ILE " " HB " 1 0 0 1 21.88 25 2 + 26 41 -26.342000 -14.489000 38.043000 2 " " I L 2 "ILE " "HG13" 1 0 0 1 20.73 26 2 + 27 41 -27.049000 -12.924000 38.158000 2 " " I L 2 "ILE " "HG12" 1 0 0 1 20.73 27 2 + 28 41 -24.812000 -11.472000 36.442000 2 " " I L 2 "ILE " "HG21" 1 0 0 1 21.08 28 2 + 29 41 -25.588000 -11.711000 34.858000 2 " " I L 2 "ILE " "HG22" 1 0 0 1 21.08 29 2 + 30 41 -26.556000 -11.176000 36.252000 2 " " I L 2 "ILE " "HG23" 1 0 0 1 21.08 30 2 + 31 41 -25.145000 -13.123000 39.692000 2 " " I L 2 "ILE " "HD11" 1 0 0 1 22.84 31 2 + 32 41 -24.065000 -13.514000 38.332000 2 " " I L 2 "ILE " "HD12" 1 0 0 1 22.84 32 2 + 33 41 -24.796000 -11.896000 38.451000 2 " " I L 2 "ILE " "HD13" 1 0 0 1 22.84 33 2 + 34 25 -27.799000 -12.671000 33.481000 3 " " V L 2 "VAL " " N " 7 0 0 1 20.93 34 3 + 35 3 -27.752000 -12.491000 32.029000 3 " " V L 2 "VAL " " CA " 6 0 0 1 21.31 35 3 + 36 2 -26.763000 -11.375000 31.697000 3 " " V L 2 "VAL " " C " 6 0 0 1 22 36 3 + 37 15 -26.814000 -10.287000 32.290000 3 " " V L 2 "VAL " " O " 8 0 0 1 21.65 37 3 + 38 3 -29.175000 -12.230000 31.440000 3 " " V L 2 "VAL " " CB " 6 0 0 1 23.59 38 3 + 39 3 -29.118000 -11.821000 29.964000 3 " " V L 2 "VAL " " CG1" 6 0 0 1 25.66 39 3 + 40 3 -30.049000 -13.473000 31.605000 3 " " V L 2 "VAL " " CG2" 6 0 0 1 25.59 40 3 + 41 43 -28.335000 -12.015000 34.032000 3 " " V L 2 "VAL " " H " 1 0 0 1 20.93 41 3 + 42 41 -27.373000 -13.414000 31.590000 3 " " V L 2 "VAL " " HA " 1 0 0 1 21.31 42 3 + 43 41 -29.632000 -11.415000 32.002000 3 " " V L 2 "VAL " " HB " 1 0 0 1 23.59 43 3 + 44 41 -30.129000 -11.649000 29.595000 3 " " V L 2 "VAL " "HG11" 1 0 0 1 25.66 44 3 + 45 41 -28.534000 -10.906000 29.862000 3 " " V L 2 "VAL " "HG12" 1 0 0 1 25.66 45 3 + 46 41 -28.650000 -12.616000 29.384000 3 " " V L 2 "VAL " "HG13" 1 0 0 1 25.66 46 3 + 47 41 -31.039000 -13.280000 31.191000 3 " " V L 2 "VAL " "HG21" 1 0 0 1 25.59 47 3 + 48 41 -29.593000 -14.311000 31.078000 3 " " V L 2 "VAL " "HG22" 1 0 0 1 25.59 48 3 + 49 41 -30.140000 -13.716000 32.664000 3 " " V L 2 "VAL " "HG23" 1 0 0 1 25.59 49 3 + 50 25 -25.847000 -11.667000 30.775000 4 " " M L 2 "MET " " N " 7 0 2 1 19.92 50 4 + 51 3 -24.879000 -10.681000 30.315000 4 " " M L 2 "MET " " CA " 6 0 2 1 20.07 51 4 + 52 2 -25.308000 -10.210000 28.934000 4 " " M L 2 "MET " " C " 6 0 2 1 20.16 52 4 + 53 15 -25.366000 -11.007000 27.996000 4 " " M L 2 "MET " " O " 8 0 2 1 22.04 53 4 + 54 3 -23.469000 -11.279000 30.270000 4 " " M L 2 "MET " " CB " 6 0 2 1 22.01 54 4 + 55 3 -23.023000 -11.933000 31.571000 4 " " M L 2 "MET " " CG " 6 0 2 1 24.69 55 4 + 56 49 -23.012000 -10.792000 32.943000 4 " " M L 2 "MET " " SD " 16 0 2 1 26.59 56 4 + 57 3 -21.780000 -9.636000 32.397000 4 " " M L 2 "MET " " CE " 6 0 2 1 26.78 57 4 + 58 43 -25.811000 -12.594000 30.375000 4 " " M L 2 "MET " " H " 1 0 2 1 19.92 58 4 + 59 41 -24.884000 -9.832000 30.998000 4 " " M L 2 "MET " " HA " 1 0 2 1 20.07 59 4 + 60 41 -22.756000 -10.502000 29.993000 4 " " M L 2 "MET " " HB3" 1 0 2 1 22.01 60 4 + 61 41 -23.411000 -12.008000 29.461000 4 " " M L 2 "MET " " HB2" 1 0 2 1 22.01 61 4 + 62 41 -22.026000 -12.354000 31.442000 4 " " M L 2 "MET " " HG3" 1 0 2 1 24.69 62 4 + 63 41 -23.683000 -12.770000 31.801000 4 " " M L 2 "MET " " HG2" 1 0 2 1 24.69 63 4 + 64 41 -21.655000 -8.856000 33.148000 4 " " M L 2 "MET " " HE1" 1 0 2 1 26.78 64 4 + 65 41 -20.833000 -10.155000 32.252000 4 " " M L 2 "MET " " HE2" 1 0 2 1 26.78 65 4 + 66 41 -22.095000 -9.186000 31.456000 4 " " M L 2 "MET " " HE3" 1 0 2 1 26.78 66 4 + 67 25 -25.638000 -8.924000 28.828000 5 " " T L 2 "THR " " N " 7 0 2 1 23.86 67 5 + 68 3 -26.066000 -8.345000 27.554000 5 " " T L 2 "THR " " CA " 6 0 2 1 24.32 68 5 + 69 2 -24.920000 -7.548000 26.963000 5 " " T L 2 "THR " " C " 6 0 2 1 20.99 69 5 + 70 15 -24.461000 -6.560000 27.542000 5 " " T L 2 "THR " " O " 8 0 2 1 22.39 70 5 + 71 3 -27.306000 -7.474000 27.703000 5 " " T L 2 "THR " " CB " 6 0 2 1 24.42 71 5 + 72 16 -28.278000 -8.178000 28.478000 5 " " T L 2 "THR " " OG1" 8 0 2 1 28.84 72 5 + 73 3 -27.898000 -7.154000 26.339000 5 " " T L 2 "THR " " CG2" 6 0 2 1 26.6 73 5 + 74 43 -25.596000 -8.323000 29.639000 5 " " T L 2 "THR " " H " 1 0 2 1 23.86 74 5 + 75 41 -26.302000 -9.161000 26.871000 5 " " T L 2 "THR " " HA " 1 0 2 1 24.32 75 5 + 76 41 -27.040000 -6.547000 28.210000 5 " " T L 2 "THR " " HB " 1 0 2 1 24.42 76 5 + 77 42 -27.915000 -8.375000 29.345000 5 " " T L 2 "THR " " HG1" 1 0 2 1 28.84 77 5 + 78 41 -28.784000 -6.531000 26.464000 5 " " T L 2 "THR " "HG21" 1 0 2 1 26.6 78 5 + 79 41 -27.161000 -6.621000 25.738000 5 " " T L 2 "THR " "HG22" 1 0 2 1 26.6 79 5 + 80 41 -28.174000 -8.081000 25.836000 5 " " T L 2 "THR " "HG23" 1 0 2 1 26.6 80 5 + 81 25 -24.478000 -7.995000 25.800000 6 " " Q L 2 "GLN " " N " 7 0 2 1 19.6 81 6 + 82 3 -23.287000 -7.465000 25.168000 6 " " Q L 2 "GLN " " CA " 6 0 2 1 22.69 82 6 + 83 2 -23.678000 -6.661000 23.943000 6 " " Q L 2 "GLN " " C " 6 0 2 1 23.16 83 6 + 84 15 -24.492000 -7.115000 23.130000 6 " " Q L 2 "GLN " " O " 8 0 2 1 24.03 84 6 + 85 3 -22.372000 -8.628000 24.782000 6 " " Q L 2 "GLN " " CB " 6 0 2 1 27.53 85 6 + 86 3 -20.924000 -8.258000 24.671000 6 " " Q L 2 "GLN " " CG " 6 0 2 1 28.44 86 6 + 87 2 -20.030000 -9.429000 24.319000 6 " " Q L 2 "GLN " " CD " 6 0 2 1 23.1 87 6 + 88 15 -20.171000 -10.538000 24.845000 6 " " Q L 2 "GLN " " OE1" 8 0 2 1 22.85 88 6 + 89 25 -19.081000 -9.176000 23.441000 6 " " Q L 2 "GLN " " NE2" 7 0 2 1 21.45 89 6 + 90 43 -24.975000 -8.732000 25.320000 6 " " Q L 2 "GLN " " H " 1 0 2 1 19.6 90 6 + 91 41 -22.766000 -6.816000 25.872000 6 " " Q L 2 "GLN " " HA " 1 0 2 1 22.69 91 6 + 92 41 -22.709000 -9.055000 23.837000 6 " " Q L 2 "GLN " " HB3" 1 0 2 1 27.53 92 6 + 93 41 -22.485000 -9.433000 25.508000 6 " " Q L 2 "GLN " " HB2" 1 0 2 1 27.53 93 6 + 94 41 -20.590000 -7.817000 25.610000 6 " " Q L 2 "GLN " " HG3" 1 0 2 1 28.44 94 6 + 95 41 -20.807000 -7.475000 23.921000 6 " " Q L 2 "GLN " " HG2" 1 0 2 1 28.44 95 6 + 96 43 -18.446000 -9.909000 23.158000 6 " " Q L 2 "GLN " "HE22" 1 0 2 1 21.45 96 6 + 97 43 -18.988000 -8.249000 23.051000 6 " " Q L 2 "GLN " "HE21" 1 0 2 1 21.45 97 6 + 98 25 -23.093000 -5.471000 23.820000 7 " " T L 2 "THR " " N " 7 0 2 1 22.94 98 7 + 99 3 -23.397000 -4.535000 22.722000 7 " " T L 2 "THR " " CA " 6 0 2 1 24.76 99 7 + 100 2 -22.114000 -3.792000 22.290000 7 " " T L 2 "THR " " C " 6 0 2 1 24.05 100 7 + 101 15 -21.222000 -3.549000 23.117000 7 " " T L 2 "THR " " O " 8 0 2 1 23.9 101 7 + 102 3 -24.464000 -3.484000 23.132000 7 " " T L 2 "THR " " CB " 6 0 2 1 25.35 102 7 + 103 16 -24.049000 -2.804000 24.322000 7 " " T L 2 "THR " " OG1" 8 0 2 1 24.93 103 7 + 104 3 -25.838000 -4.118000 23.374000 7 " " T L 2 "THR " " CG2" 6 0 2 1 25.62 104 7 + 105 43 -22.406000 -5.174000 24.498000 7 " " T L 2 "THR " " H " 1 0 2 1 22.94 105 7 + 106 41 -23.775000 -5.104000 21.872000 7 " " T L 2 "THR " " HA " 1 0 2 1 24.76 106 7 + 107 41 -24.556000 -2.753000 22.329000 7 " " T L 2 "THR " " HB " 1 0 2 1 25.35 107 7 + 108 42 -23.213000 -2.360000 24.162000 7 " " T L 2 "THR " " HG1" 1 0 2 1 24.93 108 7 + 109 41 -26.551000 -3.344000 23.658000 7 " " T L 2 "THR " "HG21" 1 0 2 1 25.62 109 7 + 110 41 -26.179000 -4.608000 22.462000 7 " " T L 2 "THR " "HG22" 1 0 2 1 25.62 110 7 + 111 41 -25.763000 -4.854000 24.174000 7 " " T L 2 "THR " "HG23" 1 0 2 1 25.62 111 7 + 112 25 -21.991000 -3.475000 20.989000 8 " " P L 2 "PRO " " N " 7 0 0 1 25.71 112 8 + 113 3 -22.884000 -3.908000 19.901000 8 " " P L 2 "PRO " " CA " 6 0 0 1 27.4 113 8 + 114 2 -22.666000 -5.377000 19.532000 8 " " P L 2 "PRO " " C " 6 0 0 1 26 114 8 + 115 15 -21.763000 -6.022000 20.067000 8 " " P L 2 "PRO " " O " 8 0 0 1 24.5 115 8 + 116 3 -22.485000 -2.986000 18.741000 8 " " P L 2 "PRO " " CB " 6 0 0 1 26.05 116 8 + 117 3 -21.040000 -2.695000 19.000000 8 " " P L 2 "PRO " " CG " 6 0 0 1 26.13 117 8 + 118 3 -20.908000 -2.600000 20.496000 8 " " P L 2 "PRO " " CD " 6 0 0 1 26.1 118 8 + 119 41 -23.925000 -3.739000 20.177000 8 " " P L 2 "PRO " " HA " 1 0 0 1 27.4 119 8 + 120 41 -23.056000 -2.060000 18.804000 8 " " P L 2 "PRO " " HB3" 1 0 0 1 26.05 120 8 + 121 41 -22.580000 -3.528000 17.800000 8 " " P L 2 "PRO " " HB2" 1 0 0 1 26.05 121 8 + 122 41 -20.778000 -1.736000 18.552000 8 " " P L 2 "PRO " " HG3" 1 0 0 1 26.13 122 8 + 123 41 -20.433000 -3.524000 18.635000 8 " " P L 2 "PRO " " HG2" 1 0 0 1 26.13 123 8 + 124 41 -19.946000 -3.013000 20.799000 8 " " P L 2 "PRO " " HD2" 1 0 0 1 26.1 124 8 + 125 41 -21.103000 -1.575000 20.810000 8 " " P L 2 "PRO " " HD3" 1 0 0 1 26.1 125 8 + 126 25 -23.481000 -5.895000 18.620000 9 " " K L 2 "LYS " " N " 7 0 0 1 27.01 126 9 + 127 3 -23.340000 -7.276000 18.144000 9 " " K L 2 "LYS " " CA " 6 0 0 1 28.44 127 9 + 128 2 -22.229000 -7.381000 17.092000 9 " " K L 2 "LYS " " C " 6 0 0 1 23.88 128 9 + 129 15 -21.621000 -8.437000 16.906000 9 " " K L 2 "LYS " " O " 8 0 0 1 22.17 129 9 + 130 3 -24.668000 -7.777000 17.558000 9 " " K L 2 "LYS " " CB " 6 0 0 1 35.7 130 9 + 131 3 -25.907000 -7.491000 18.423000 9 " " K L 2 "LYS " " CG " 6 0 0 1 40.03 131 9 + 132 3 -26.188000 -8.614000 19.415000 9 " " K L 2 "LYS " " CD " 6 0 0 1 45.32 132 9 + 133 3 -27.369000 -8.291000 20.355000 9 " " K L 2 "LYS " " CE " 6 0 0 1 46.04 133 9 + 134 32 -26.972000 -7.697000 21.679000 9 " " K L 2 "LYS " " NZ " 7 1 0 1 50.38 134 9 + 135 43 -24.226000 -5.334000 18.232000 9 " " K L 2 "LYS " " H " 1 0 0 1 27.01 135 9 + 136 41 -23.075000 -7.909000 18.991000 9 " " K L 2 "LYS " " HA " 1 0 0 1 28.44 136 9 + 137 41 -24.598000 -8.849000 17.371000 9 " " K L 2 "LYS " " HB3" 1 0 0 1 35.7 137 9 + 138 41 -24.812000 -7.344000 16.568000 9 " " K L 2 "LYS " " HB2" 1 0 0 1 35.7 138 9 + 139 41 -26.775000 -7.351000 17.778000 9 " " K L 2 "LYS " " HG3" 1 0 0 1 40.03 139 9 + 140 41 -25.763000 -6.556000 18.965000 9 " " K L 2 "LYS " " HG2" 1 0 0 1 40.03 140 9 + 141 41 -25.294000 -8.805000 20.009000 9 " " K L 2 "LYS " " HD3" 1 0 0 1 45.32 141 9 + 142 41 -26.400000 -9.534000 18.870000 9 " " K L 2 "LYS " " HD2" 1 0 0 1 45.32 142 9 + 143 41 -27.952000 -9.196000 20.526000 9 " " K L 2 "LYS " " HE3" 1 0 0 1 46.04 143 9 + 144 41 -28.059000 -7.616000 19.849000 9 " " K L 2 "LYS " " HE2" 1 0 0 1 46.04 144 9 + 145 44 -26.206000 -7.053000 21.543000 9 " " K L 2 "LYS " " HZ1" 1 0 0 1 50.38 145 9 + 146 44 -27.759000 -7.204000 22.077000 9 " " K L 2 "LYS " " HZ2" 1 0 0 1 50.38 146 9 + 147 44 -26.685000 -8.434000 22.307000 9 " " K L 2 "LYS " " HZ3" 1 0 0 1 50.38 147 9 + 148 25 -21.969000 -6.269000 16.413000 10 " " F L 2 "PHE " " N " 7 0 2 1 22.28 148 10 + 149 3 -21.020000 -6.242000 15.306000 10 " " F L 2 "PHE " " CA " 6 0 2 1 26.52 149 10 + 150 2 -20.389000 -4.854000 15.216000 10 " " F L 2 "PHE " " C " 6 0 2 1 23.65 150 10 + 151 15 -21.060000 -3.848000 15.462000 10 " " F L 2 "PHE " " O " 8 0 2 1 19.82 151 10 + 152 3 -21.754000 -6.628000 14.007000 10 " " F L 2 "PHE " " CB " 6 0 2 1 34.87 152 10 + 153 2 -21.231000 -5.954000 12.772000 10 " " F L 2 "PHE " " CG " 6 0 2 1 39.85 153 10 + 154 2 -20.208000 -6.539000 12.024000 10 " " F L 2 "PHE " " CD1" 6 0 2 1 43.84 154 10 + 155 2 -21.775000 -4.739000 12.341000 10 " " F L 2 "PHE " " CD2" 6 0 2 1 43.93 155 10 + 156 2 -19.722000 -5.911000 10.870000 10 " " F L 2 "PHE " " CE1" 6 0 2 1 42.77 156 10 + 157 2 -21.297000 -4.105000 11.188000 10 " " F L 2 "PHE " " CE2" 6 0 2 1 43.64 157 10 + 158 2 -20.269000 -4.696000 10.453000 10 " " F L 2 "PHE " " CZ " 6 0 2 1 41.78 158 10 + 159 43 -22.435000 -5.407000 16.658000 10 " " F L 2 "PHE " " H " 1 0 2 1 22.28 159 10 + 160 41 -20.235000 -6.974000 15.497000 10 " " F L 2 "PHE " " HA " 1 0 2 1 26.52 160 10 + 161 41 -22.817000 -6.410000 14.114000 10 " " F L 2 "PHE " " HB3" 1 0 2 1 34.87 161 10 + 162 41 -21.709000 -7.709000 13.875000 10 " " F L 2 "PHE " " HB2" 1 0 2 1 34.87 162 10 + 163 41 -19.785000 -7.483000 12.334000 10 " " F L 2 "PHE " " HD1" 1 0 2 1 43.84 163 10 + 164 41 -22.575000 -4.277000 12.900000 10 " " F L 2 "PHE " " HD2" 1 0 2 1 43.93 164 10 + 165 41 -18.924000 -6.367000 10.303000 10 " " F L 2 "PHE " " HE1" 1 0 2 1 42.77 165 10 + 166 41 -21.724000 -3.164000 10.873000 10 " " F L 2 "PHE " " HE2" 1 0 2 1 43.64 166 10 + 167 41 -19.896000 -4.214000 9.561000 10 " " F L 2 "PHE " " HZ " 1 0 2 1 41.78 167 10 + 168 25 -19.100000 -4.809000 14.884000 11 " " L L 2 "LEU " " N " 7 0 2 1 22.06 168 11 + 169 3 -18.399000 -3.557000 14.602000 11 " " L L 2 "LEU " " CA " 6 0 2 1 21.29 169 11 + 170 2 -17.558000 -3.720000 13.354000 11 " " L L 2 "LEU " " C " 6 0 2 1 23.04 170 11 + 171 15 -16.895000 -4.751000 13.192000 11 " " L L 2 "LEU " " O " 8 0 2 1 21.61 171 11 + 172 3 -17.487000 -3.162000 15.765000 11 " " L L 2 "LEU " " CB " 6 0 2 1 23 172 11 + 173 3 -18.108000 -2.494000 16.991000 11 " " L L 2 "LEU " " CG " 6 0 2 1 27.83 173 11 + 174 3 -17.100000 -2.438000 18.122000 11 " " L L 2 "LEU " " CD1" 6 0 2 1 25.58 174 11 + 175 3 -18.623000 -1.087000 16.657000 11 " " L L 2 "LEU " " CD2" 6 0 2 1 25.77 175 11 + 176 43 -18.565000 -5.663000 14.818000 11 " " L L 2 "LEU " " H " 1 0 2 1 22.06 176 11 + 177 41 -19.132000 -2.767000 14.438000 11 " " L L 2 "LEU " " HA " 1 0 2 1 21.29 177 11 + 178 41 -16.680000 -2.534000 15.387000 11 " " L L 2 "LEU " " HB3" 1 0 2 1 23 178 11 + 179 41 -16.919000 -4.036000 16.085000 11 " " L L 2 "LEU " " HB2" 1 0 2 1 23 179 11 + 180 41 -18.954000 -3.099000 17.317000 11 " " L L 2 "LEU " " HG " 1 0 2 1 27.83 180 11 + 181 41 -17.554000 -1.960000 18.990000 11 " " L L 2 "LEU " "HD11" 1 0 2 1 25.58 181 11 + 182 41 -16.791000 -3.450000 18.385000 11 " " L L 2 "LEU " "HD12" 1 0 2 1 25.58 182 11 + 183 41 -16.229000 -1.864000 17.805000 11 " " L L 2 "LEU " "HD13" 1 0 2 1 25.58 183 11 + 184 41 -19.059000 -0.638000 17.549000 11 " " L L 2 "LEU " "HD21" 1 0 2 1 25.77 184 11 + 185 41 -17.795000 -0.470000 16.308000 11 " " L L 2 "LEU " "HD22" 1 0 2 1 25.77 185 11 + 186 41 -19.381000 -1.153000 15.876000 11 " " L L 2 "LEU " "HD23" 1 0 2 1 25.77 186 11 + 187 25 -17.597000 -2.715000 12.480000 12 " " L L 2 "LEU " " N " 7 0 2 1 19.34 187 12 + 188 3 -16.703000 -2.637000 11.318000 12 " " L L 2 "LEU " " CA " 6 0 2 1 19.35 188 12 + 189 2 -15.780000 -1.445000 11.537000 12 " " L L 2 "LEU " " C " 6 0 2 1 21.97 189 12 + 190 15 -16.233000 -0.308000 11.722000 12 " " L L 2 "LEU " " O " 8 0 2 1 20.64 190 12 + 191 3 -17.482000 -2.485000 10.013000 12 " " L L 2 "LEU " " CB " 6 0 2 1 18.77 191 12 + 192 3 -16.712000 -2.383000 8.691000 12 " " L L 2 "LEU " " CG " 6 0 2 1 19.87 192 12 + 193 3 -15.994000 -3.690000 8.334000 12 " " L L 2 "LEU " " CD1" 6 0 2 1 21.9 193 12 + 194 3 -17.668000 -1.992000 7.568000 12 " " L L 2 "LEU " " CD2" 6 0 2 1 19.62 194 12 + 195 43 -18.262000 -1.965000 12.603000 12 " " L L 2 "LEU " " H " 1 0 2 1 19.34 195 12 + 196 41 -16.103000 -3.546000 11.270000 12 " " L L 2 "LEU " " HA " 1 0 2 1 19.35 196 12 + 197 41 -18.156000 -1.632000 10.099000 12 " " L L 2 "LEU " " HB3" 1 0 2 1 18.77 197 12 + 198 41 -18.211000 -3.292000 9.938000 12 " " L L 2 "LEU " " HB2" 1 0 2 1 18.77 198 12 + 199 41 -15.963000 -1.598000 8.791000 12 " " L L 2 "LEU " " HG " 1 0 2 1 19.87 199 12 + 200 41 -15.463000 -3.567000 7.390000 12 " " L L 2 "LEU " "HD11" 1 0 2 1 21.9 200 12 + 201 41 -15.282000 -3.941000 9.121000 12 " " L L 2 "LEU " "HD12" 1 0 2 1 21.9 201 12 + 202 41 -16.725000 -4.492000 8.237000 12 " " L L 2 "LEU " "HD13" 1 0 2 1 21.9 202 12 + 203 41 -17.118000 -1.920000 6.630000 12 " " L L 2 "LEU " "HD21" 1 0 2 1 19.62 203 12 + 204 41 -18.448000 -2.748000 7.474000 12 " " L L 2 "LEU " "HD22" 1 0 2 1 19.62 204 12 + 205 41 -18.123000 -1.028000 7.796000 12 " " L L 2 "LEU " "HD23" 1 0 2 1 19.62 205 12 + 206 25 -14.482000 -1.720000 11.515000 13 " " V L 2 "VAL " " N " 7 0 2 1 18.77 206 13 + 207 3 -13.487000 -0.766000 11.978000 13 " " V L 2 "VAL " " CA " 6 0 2 0.5 18.13 207 13 + 208 2 -12.220000 -0.855000 11.116000 13 " " V L 2 "VAL " " C " 6 0 2 1 20.01 208 13 + 209 15 -11.806000 -1.942000 10.723000 13 " " V L 2 "VAL " " O " 8 0 2 1 19.49 209 13 + 210 3 -13.205000 -0.996000 13.509000 13 " " V L 2 "VAL " " CB " 6 0 2 0.5 19.44 210 13 + 211 3 -12.636000 -2.393000 13.798000 13 " " V L 2 "VAL " " CG1" 6 0 2 0.5 11.3 211 13 + 212 3 -12.337000 0.085000 14.102000 13 " " V L 2 "VAL " " CG2" 6 0 2 0.5 22.94 212 13 + 213 43 -14.161000 -2.613000 11.170000 13 " " V L 2 "VAL " " H " 1 0 2 1 18.77 213 13 + 214 41 -13.902000 0.235000 11.861000 13 " " V L 2 "VAL " " HA " 1 0 2 1 18.13 214 13 + 215 41 -14.168000 -0.939000 14.017000 13 " " V L 2 "VAL " " HB " 1 0 2 1 19.44 215 13 + 216 41 -12.459000 -2.500000 14.868000 13 " " V L 2 "VAL " "HG11" 1 0 2 1 11.3 216 13 + 217 41 -13.348000 -3.151000 13.470000 13 " " V L 2 "VAL " "HG12" 1 0 2 1 11.3 217 13 + 218 41 -11.696000 -2.521000 13.261000 13 " " V L 2 "VAL " "HG13" 1 0 2 1 11.3 218 13 + 219 41 -12.172000 -0.120000 15.160000 13 " " V L 2 "VAL " "HG21" 1 0 2 1 22.94 219 13 + 220 41 -11.379000 0.108000 13.583000 13 " " V L 2 "VAL " "HG22" 1 0 2 1 22.94 220 13 + 221 41 -12.832000 1.050000 13.992000 13 " " V L 2 "VAL " "HG23" 1 0 2 1 22.94 221 13 + 222 25 -11.624000 0.293000 10.808000 14 " " S L 2 "SER " " N " 7 0 2 1 16.56 222 14 + 223 3 -10.349000 0.334000 10.076000 14 " " S L 2 "SER " " CA " 6 0 2 1 18.92 223 14 + 224 2 -9.207000 0.137000 11.072000 14 " " S L 2 "SER " " C " 6 0 2 1 19.94 224 14 + 225 15 -9.316000 0.538000 12.240000 14 " " S L 2 "SER " " O " 8 0 2 1 17.72 225 14 + 226 3 -10.160000 1.670000 9.361000 14 " " S L 2 "SER " " CB " 6 0 2 1 20.54 226 14 + 227 16 -11.063000 1.813000 8.289000 14 " " S L 2 "SER " " OG " 8 0 2 1 23.09 227 14 + 228 43 -12.047000 1.170000 11.078000 14 " " S L 2 "SER " " H " 1 0 2 1 16.56 228 14 + 229 41 -10.329000 -0.472000 9.343000 14 " " S L 2 "SER " " HA " 1 0 2 1 18.92 229 14 + 230 41 -9.139000 1.740000 8.987000 14 " " S L 2 "SER " " HB3" 1 0 2 1 20.54 230 14 + 231 41 -10.307000 2.485000 10.070000 14 " " S L 2 "SER " " HB2" 1 0 2 1 20.54 231 14 + 232 42 -10.922000 1.106000 7.655000 14 " " S L 2 "SER " " HG " 1 0 2 1 23.09 232 14 + 233 25 -8.122000 -0.496000 10.626000 15 " " A L 2 "ALA " " N " 7 0 0 1 21.99 233 15 + 234 3 -6.933000 -0.627000 11.461000 15 " " A L 2 "ALA " " CA " 6 0 0 1 22.9 234 15 + 235 2 -6.519000 0.769000 11.926000 15 " " A L 2 "ALA " " C " 6 0 0 1 21.83 235 15 + 236 15 -6.447000 1.702000 11.121000 15 " " A L 2 "ALA " " O " 8 0 0 1 21.39 236 15 + 237 3 -5.798000 -1.298000 10.688000 15 " " A L 2 "ALA " " CB " 6 0 0 1 24.88 237 15 + 238 43 -8.115000 -0.893000 9.698000 15 " " A L 2 "ALA " " H " 1 0 0 1 21.99 238 15 + 239 41 -7.176000 -1.234000 12.333000 15 " " A L 2 "ALA " " HA " 1 0 0 1 22.9 239 15 + 240 41 -4.922000 -1.385000 11.331000 15 " " A L 2 "ALA " " HB1" 1 0 0 1 24.88 240 15 + 241 41 -6.113000 -2.291000 10.368000 15 " " A L 2 "ALA " " HB2" 1 0 0 1 24.88 241 15 + 242 41 -5.548000 -0.697000 9.814000 15 " " A L 2 "ALA " " HB3" 1 0 0 1 24.88 242 15 + 243 25 -6.267000 0.903000 13.226000 16 " " G L 2 "GLY " " N " 7 0 0 1 22.17 243 16 + 244 3 -5.950000 2.194000 13.833000 16 " " G L 2 "GLY " " CA " 6 0 0 1 23.42 244 16 + 245 2 -7.099000 2.837000 14.597000 16 " " G L 2 "GLY " " C " 6 0 0 1 26.68 245 16 + 246 15 -6.866000 3.730000 15.432000 16 " " G L 2 "GLY " " O " 8 0 0 1 28.67 246 16 + 247 43 -6.291000 0.095000 13.831000 16 " " G L 2 "GLY " " H " 1 0 0 1 22.17 247 16 + 248 41 -5.601000 2.880000 13.061000 16 " " G L 2 "GLY " " HA3" 1 0 0 1 23.42 248 16 + 249 41 -5.094000 2.080000 14.498000 16 " " G L 2 "GLY " " HA2" 1 0 0 1 23.42 249 16 + 250 25 -8.333000 2.417000 14.310000 17 " " D L 2 "ASP " " N " 7 0 0 1 21.98 250 17 + 251 3 -9.510000 2.984000 14.983000 17 " " D L 2 "ASP " " CA " 6 0 0 1 24.8 251 17 + 252 2 -9.679000 2.374000 16.382000 17 " " D L 2 "ASP " " C " 6 0 0 1 23.39 252 17 + 253 15 -9.095000 1.328000 16.700000 17 " " D L 2 "ASP " " O " 8 0 0 1 23.68 253 17 + 254 3 -10.817000 2.741000 14.208000 17 " " D L 2 "ASP " " CB " 6 0 0 1 22.46 254 17 + 255 2 -10.906000 3.462000 12.857000 17 " " D L 2 "ASP " " CG " 6 0 0 1 28.91 255 17 + 256 15 -10.159000 4.427000 12.566000 17 " " D L 2 "ASP " " OD1" 8 0 0 1 25.19 256 17 + 257 18 -11.793000 3.040000 12.066000 17 " " D L 2 "ASP " " OD2" 8 -1 0 1 32.03 257 17 + 258 43 -8.472000 1.695000 13.618000 17 " " D L 2 "ASP " " H " 1 0 0 1 21.98 258 17 + 259 41 -9.364000 4.059000 15.089000 17 " " D L 2 "ASP " " HA " 1 0 0 1 24.8 259 17 + 260 41 -11.664000 3.032000 14.829000 17 " " D L 2 "ASP " " HB3" 1 0 0 1 22.46 260 17 + 261 41 -10.952000 1.670000 14.055000 17 " " D L 2 "ASP " " HB2" 1 0 0 1 22.46 261 17 + 262 25 -10.513000 3.015000 17.196000 18 " " K L 2 "LYS " " N " 7 0 0 1 23.78 262 18 + 263 3 -10.840000 2.527000 18.531000 18 " " K L 2 "LYS " " CA " 6 0 0 1 25.78 263 18 + 264 2 -12.029000 1.572000 18.495000 18 " " K L 2 "LYS " " C " 6 0 0 1 25.35 264 18 + 265 15 -12.990000 1.791000 17.754000 18 " " K L 2 "LYS " " O " 8 0 0 1 24.04 265 18 + 266 3 -11.162000 3.703000 19.450000 18 " " K L 2 "LYS " " CB " 6 0 0 1 27.58 266 18 + 267 3 -11.277000 3.360000 20.932000 18 " " K L 2 "LYS " " CG " 6 0 0 1 34.78 267 18 + 268 3 -11.628000 4.614000 21.723000 18 " " K L 2 "LYS " " CD " 6 0 0 1 41.08 268 18 + 269 3 -11.434000 4.415000 23.214000 18 " " K L 2 "LYS " " CE " 6 0 0 1 48.33 269 18 + 270 32 -11.718000 5.668000 23.982000 18 " " K L 2 "LYS " " NZ " 7 1 0 1 50.27 270 18 + 271 43 -10.948000 3.876000 16.897000 18 " " K L 2 "LYS " " H " 1 0 0 1 23.78 271 18 + 272 41 -9.976000 1.996000 18.931000 18 " " K L 2 "LYS " " HA " 1 0 0 1 25.78 272 18 + 273 41 -12.085000 4.178000 19.117000 18 " " K L 2 "LYS " " HB3" 1 0 0 1 27.58 273 18 + 274 41 -10.410000 4.480000 19.317000 18 " " K L 2 "LYS " " HB2" 1 0 0 1 27.58 274 18 + 275 41 -10.327000 2.961000 21.287000 18 " " K L 2 "LYS " " HG3" 1 0 0 1 34.78 275 18 + 276 41 -12.057000 2.612000 21.072000 18 " " K L 2 "LYS " " HG2" 1 0 0 1 34.78 276 18 + 277 41 -12.664000 4.889000 21.526000 18 " " K L 2 "LYS " " HD3" 1 0 0 1 41.08 277 18 + 278 41 -11.006000 5.443000 21.384000 18 " " K L 2 "LYS " " HD2" 1 0 0 1 41.08 278 18 + 279 41 -10.410000 4.096000 23.407000 18 " " K L 2 "LYS " " HE3" 1 0 0 1 48.33 279 18 + 280 41 -12.092000 3.619000 23.562000 18 " " K L 2 "LYS " " HE2" 1 0 0 1 48.33 280 18 + 281 44 -11.974000 5.432000 24.930000 18 " " K L 2 "LYS " " HZ1" 1 0 0 1 50.27 281 18 + 282 44 -10.894000 6.251000 23.992000 18 " " K L 2 "LYS " " HZ2" 1 0 0 1 50.27 282 18 + 283 44 -12.478000 6.168000 23.543000 18 " " K L 2 "LYS " " HZ3" 1 0 0 1 50.27 283 18 + 284 25 -11.960000 0.528000 19.317000 19 " " V L 2 "VAL " " N " 7 0 2 1 22.44 284 19 + 285 3 -13.066000 -0.401000 19.490000 19 " " V L 2 "VAL " " CA " 6 0 2 1 23.5 285 19 + 286 2 -13.546000 -0.346000 20.939000 19 " " V L 2 "VAL " " C " 6 0 2 1 23.5 286 19 + 287 15 -12.752000 -0.495000 21.865000 19 " " V L 2 "VAL " " O " 8 0 2 1 22.55 287 19 + 288 3 -12.659000 -1.850000 19.129000 19 " " V L 2 "VAL " " CB " 6 0 2 1 22.14 288 19 + 289 3 -13.688000 -2.845000 19.648000 19 " " V L 2 "VAL " " CG1" 6 0 2 1 24.14 289 19 + 290 3 -12.488000 -2.011000 17.626000 19 " " V L 2 "VAL " " CG2" 6 0 2 1 23.94 290 19 + 291 43 -11.118000 0.358000 19.848000 19 " " V L 2 "VAL " " H " 1 0 2 1 22.44 291 19 + 292 41 -13.885000 -0.095000 18.839000 19 " " V L 2 "VAL " " HA " 1 0 2 1 23.5 292 19 + 293 41 -11.703000 -2.066000 19.607000 19 " " V L 2 "VAL " " HB " 1 0 2 1 22.14 293 19 + 294 41 -13.382000 -3.857000 19.383000 19 " " V L 2 "VAL " "HG11" 1 0 2 1 24.14 294 19 + 295 41 -13.761000 -2.760000 20.732000 19 " " V L 2 "VAL " "HG12" 1 0 2 1 24.14 295 19 + 296 41 -14.659000 -2.631000 19.201000 19 " " V L 2 "VAL " "HG13" 1 0 2 1 24.14 296 19 + 297 41 -12.202000 -3.038000 17.400000 19 " " V L 2 "VAL " "HG21" 1 0 2 1 23.94 297 19 + 298 41 -13.428000 -1.778000 17.126000 19 " " V L 2 "VAL " "HG22" 1 0 2 1 23.94 298 19 + 299 41 -11.711000 -1.332000 17.273000 19 " " V L 2 "VAL " "HG23" 1 0 2 1 23.94 299 19 + 300 25 -14.846000 -0.130000 21.122000 20 " " T L 2 "THR " " N " 7 0 2 1 25.47 300 20 + 301 3 -15.455000 -0.076000 22.453000 20 " " T L 2 "THR " " CA " 6 0 2 1 25.62 301 20 + 302 2 -16.632000 -1.049000 22.507000 20 " " T L 2 "THR " " C " 6 0 2 1 25.02 302 20 + 303 15 -17.617000 -0.904000 21.760000 20 " " T L 2 "THR " " O " 8 0 2 1 23.89 303 20 + 304 3 -15.925000 1.358000 22.815000 20 " " T L 2 "THR " " CB " 6 0 2 1 24.67 304 20 + 305 16 -14.816000 2.265000 22.738000 20 " " T L 2 "THR " " OG1" 8 0 2 1 29.01 305 20 + 306 3 -16.520000 1.414000 24.238000 20 " " T L 2 "THR " " CG2" 6 0 2 1 25.35 306 20 + 307 43 -15.453000 0.004000 20.326000 20 " " T L 2 "THR " " H " 1 0 2 1 25.47 307 20 + 308 41 -14.712000 -0.391000 23.186000 20 " " T L 2 "THR " " HA " 1 0 2 1 25.62 308 20 + 309 41 -16.687000 1.671000 22.101000 20 " " T L 2 "THR " " HB " 1 0 2 1 24.67 309 20 + 310 42 -14.461000 2.263000 21.846000 20 " " T L 2 "THR " " HG1" 1 0 2 1 29.01 310 20 + 311 41 -16.839000 2.433000 24.459000 20 " " T L 2 "THR " "HG21" 1 0 2 1 25.35 311 20 + 312 41 -17.377000 0.744000 24.301000 20 " " T L 2 "THR " "HG22" 1 0 2 1 25.35 312 20 + 313 41 -15.765000 1.106000 24.961000 20 " " T L 2 "THR " "HG23" 1 0 2 1 25.35 313 20 + 314 25 -16.519000 -2.037000 23.386000 21 " " I L 2 "ILE " " N " 7 0 2 1 22.54 314 21 + 315 3 -17.555000 -3.052000 23.566000 21 " " I L 2 "ILE " " CA " 6 0 2 1 22.66 315 21 + 316 2 -18.067000 -2.924000 24.999000 21 " " I L 2 "ILE " " C " 6 0 2 1 23.07 316 21 + 317 15 -17.291000 -2.689000 25.925000 21 " " I L 2 "ILE " " O " 8 0 2 1 24.44 317 21 + 318 3 -17.021000 -4.485000 23.289000 21 " " I L 2 "ILE " " CB " 6 0 2 1 23.42 318 21 + 319 3 -16.671000 -4.664000 21.808000 21 " " I L 2 "ILE " " CG1" 6 0 2 1 25.25 319 21 + 320 3 -18.045000 -5.557000 23.713000 21 " " I L 2 "ILE " " CG2" 6 0 2 1 27.1 320 21 + 321 3 -15.794000 -5.900000 21.541000 21 " " I L 2 "ILE " " CD1" 6 0 2 1 24.02 321 21 + 322 43 -15.693000 -2.108000 23.963000 21 " " I L 2 "ILE " " H " 1 0 2 1 22.54 322 21 + 323 41 -18.375000 -2.843000 22.879000 21 " " I L 2 "ILE " " HA " 1 0 2 1 22.66 323 21 + 324 41 -16.113000 -4.630000 23.874000 21 " " I L 2 "ILE " " HB " 1 0 2 1 23.42 324 21 + 325 41 -16.159000 -3.772000 21.447000 21 " " I L 2 "ILE " "HG13" 1 0 2 1 25.25 325 21 + 326 41 -17.589000 -4.739000 21.225000 21 " " I L 2 "ILE " "HG12" 1 0 2 1 25.25 326 21 + 327 41 -17.641000 -6.548000 23.506000 21 " " I L 2 "ILE " "HG21" 1 0 2 1 27.1 327 21 + 328 41 -18.249000 -5.464000 24.780000 21 " " I L 2 "ILE " "HG22" 1 0 2 1 27.1 328 21 + 329 41 -18.970000 -5.418000 23.153000 21 " " I L 2 "ILE " "HG23" 1 0 2 1 27.1 329 21 + 330 41 -15.581000 -5.971000 20.474000 21 " " I L 2 "ILE " "HD11" 1 0 2 1 24.02 330 21 + 331 41 -14.858000 -5.808000 22.093000 21 " " I L 2 "ILE " "HD12" 1 0 2 1 24.02 331 21 + 332 41 -16.321000 -6.797000 21.867000 21 " " I L 2 "ILE " "HD13" 1 0 2 1 24.02 332 21 + 333 25 -19.380000 -3.053000 25.156000 22 " " T L 2 "THR " " N " 7 0 2 1 23.63 333 22 + 334 3 -20.042000 -2.931000 26.446000 22 " " T L 2 "THR " " CA " 6 0 2 1 24.9 334 22 + 335 2 -20.688000 -4.247000 26.853000 22 " " T L 2 "THR " " C " 6 0 2 1 28.05 335 22 + 336 15 -21.290000 -4.947000 26.039000 22 " " T L 2 "THR " " O " 8 0 2 1 24.27 336 22 + 337 3 -21.105000 -1.810000 26.406000 22 " " T L 2 "THR " " CB " 6 0 2 1 25.32 337 22 + 338 16 -20.464000 -0.587000 26.044000 22 " " T L 2 "THR " " OG1" 8 0 2 1 26.26 338 22 + 339 3 -21.803000 -1.640000 27.767000 22 " " T L 2 "THR " " CG2" 6 0 2 1 26.07 339 22 + 340 43 -19.968000 -3.245000 24.357000 22 " " T L 2 "THR " " H " 1 0 2 1 23.63 340 22 + 341 41 -19.293000 -2.669000 27.194000 22 " " T L 2 "THR " " HA " 1 0 2 1 24.9 341 22 + 342 41 -21.852000 -2.056000 25.652000 22 " " T L 2 "THR " " HB " 1 0 2 1 25.32 342 22 + 343 42 -20.057000 -0.682000 25.180000 22 " " T L 2 "THR " " HG1" 1 0 2 1 26.26 343 22 + 344 41 -22.543000 -0.843000 27.699000 22 " " T L 2 "THR " "HG21" 1 0 2 1 26.07 344 22 + 345 41 -22.297000 -2.572000 28.041000 22 " " T L 2 "THR " "HG22" 1 0 2 1 26.07 345 22 + 346 41 -21.063000 -1.385000 28.526000 22 " " T L 2 "THR " "HG23" 1 0 2 1 26.07 346 22 + 347 25 -20.536000 -4.582000 28.126000 23 " " C L 2 "CYS " " N " 7 0 2 1 28.29 347 23 + 348 3 -21.180000 -5.748000 28.689000 23 " " C L 2 "CYS " " CA " 6 0 2 1 25.73 348 23 + 349 2 -21.947000 -5.287000 29.929000 23 " " C L 2 "CYS " " C " 6 0 2 1 25.36 349 23 + 350 15 -21.394000 -4.619000 30.802000 23 " " C L 2 "CYS " " O " 8 0 2 1 25.78 350 23 + 351 3 -20.129000 -6.825000 28.990000 23 " " C L 2 "CYS " " CB " 6 0 2 1 31.35 351 23 + 352 49 -20.760000 -8.326000 29.709000 23 " " C L 2 "CYS " " SG " 16 0 2 1 40.06 352 23 + 353 43 -19.958000 -4.017000 28.731000 23 " " C L 2 "CYS " " H " 1 0 2 1 28.29 353 23 + 354 41 -21.890000 -6.143000 27.963000 23 " " C L 2 "CYS " " HA " 1 0 2 1 25.73 354 23 + 355 41 -19.362000 -6.408000 29.643000 23 " " C L 2 "CYS " " HB3" 1 0 2 1 31.35 355 23 + 356 41 -19.586000 -7.064000 28.076000 23 " " C L 2 "CYS " " HB2" 1 0 2 1 31.35 356 23 + 357 25 -23.235000 -5.606000 29.969000 24 " " K L 2 "LYS " " N " 7 0 2 1 24.07 357 24 + 358 3 -24.096000 -5.243000 31.093000 24 " " K L 2 "LYS " " CA " 6 0 2 1 28.33 358 24 + 359 2 -24.712000 -6.471000 31.764000 24 " " K L 2 "LYS " " C " 6 0 2 1 28.49 359 24 + 360 15 -25.368000 -7.288000 31.113000 24 " " K L 2 "LYS " " O " 8 0 2 1 27.75 360 24 + 361 3 -25.185000 -4.259000 30.654000 24 " " K L 2 "LYS " " CB " 6 0 2 1 29.67 361 24 + 362 3 -24.664000 -2.851000 30.377000 24 " " K L 2 "LYS " " CG " 6 0 2 1 31.21 362 24 + 363 3 -25.791000 -1.918000 29.987000 24 " " K L 2 "LYS " " CD " 6 0 2 1 36.38 363 24 + 364 3 -25.266000 -0.543000 29.623000 24 " " K L 2 "LYS " " CE " 6 0 2 1 37.01 364 24 + 365 32 -26.397000 0.406000 29.405000 24 " " K L 2 "LYS " " NZ " 7 1 2 1 39.59 365 24 + 366 43 -23.653000 -6.118000 29.205000 24 " " K L 2 "LYS " " H " 1 0 2 1 24.07 366 24 + 367 41 -23.476000 -4.739000 31.834000 24 " " K L 2 "LYS " " HA " 1 0 2 1 28.33 367 24 + 368 41 -25.961000 -4.214000 31.418000 24 " " K L 2 "LYS " " HB3" 1 0 2 1 29.67 368 24 + 369 41 -25.681000 -4.643000 29.763000 24 " " K L 2 "LYS " " HB2" 1 0 2 1 29.67 369 24 + 370 41 -23.929000 -2.888000 29.573000 24 " " K L 2 "LYS " " HG3" 1 0 2 1 31.21 370 24 + 371 41 -24.166000 -2.467000 31.267000 24 " " K L 2 "LYS " " HG2" 1 0 2 1 31.21 371 24 + 372 41 -26.493000 -1.831000 30.816000 24 " " K L 2 "LYS " " HD3" 1 0 2 1 36.38 372 24 + 373 41 -26.331000 -2.337000 29.138000 24 " " K L 2 "LYS " " HD2" 1 0 2 1 36.38 373 24 + 374 41 -24.669000 -0.611000 28.714000 24 " " K L 2 "LYS " " HE3" 1 0 2 1 37.01 374 24 + 375 41 -24.631000 -0.172000 30.428000 24 " " K L 2 "LYS " " HE2" 1 0 2 1 37.01 375 24 + 376 44 -26.945000 0.477000 30.250000 24 " " K L 2 "LYS " " HZ1" 1 0 2 1 39.59 376 24 + 377 44 -26.032000 1.316000 29.164000 24 " " K L 2 "LYS " " HZ2" 1 0 2 1 39.59 377 24 + 378 44 -26.981000 0.068000 28.653000 24 " " K L 2 "LYS " " HZ3" 1 0 2 1 39.59 378 24 + 379 25 -24.485000 -6.591000 33.070000 25 " " A L 2 "ALA " " N " 7 0 2 1 24.81 379 25 + 380 3 -25.041000 -7.678000 33.864000 25 " " A L 2 "ALA " " CA " 6 0 2 1 22.29 380 25 + 381 2 -26.427000 -7.304000 34.423000 25 " " A L 2 "ALA " " C " 6 0 2 1 21.75 381 25 + 382 15 -26.674000 -6.153000 34.803000 25 " " A L 2 "ALA " " O " 8 0 2 1 23.47 382 25 + 383 3 -24.092000 -8.037000 34.977000 25 " " A L 2 "ALA " " CB " 6 0 2 1 22.88 383 25 + 384 43 -23.908000 -5.913000 33.547000 25 " " A L 2 "ALA " " H " 1 0 2 1 24.81 384 25 + 385 41 -25.156000 -8.549000 33.219000 25 " " A L 2 "ALA " " HA " 1 0 2 1 22.29 385 25 + 386 41 -24.514000 -8.851000 35.567000 25 " " A L 2 "ALA " " HB1" 1 0 2 1 22.88 386 25 + 387 41 -23.138000 -8.352000 34.554000 25 " " A L 2 "ALA " " HB2" 1 0 2 1 22.88 387 25 + 388 41 -23.936000 -7.168000 35.617000 25 " " A L 2 "ALA " " HB3" 1 0 2 1 22.88 388 25 + 389 25 -27.326000 -8.285000 34.447000 26 " " S L 2 "SER " " N " 7 0 0 1 21.21 389 26 + 390 3 -28.688000 -8.106000 34.964000 26 " " S L 2 "SER " " CA " 6 0 0 1 23.24 390 26 + 391 2 -28.739000 -7.877000 36.479000 26 " " S L 2 "SER " " C " 6 0 0 1 23.67 391 26 + 392 15 -29.754000 -7.424000 37.025000 26 " " S L 2 "SER " " O " 8 0 0 1 22.75 392 26 + 393 3 -29.565000 -9.298000 34.570000 26 " " S L 2 "SER " " CB " 6 0 0 1 25.03 393 26 + 394 16 -29.085000 -10.508000 35.133000 26 " " S L 2 "SER " " OG " 8 0 0 1 24.37 394 26 + 395 43 -27.083000 -9.202000 34.099000 26 " " S L 2 "SER " " H " 1 0 0 1 21.21 395 26 + 396 41 -29.106000 -7.220000 34.485000 26 " " S L 2 "SER " " HA " 1 0 0 1 23.24 396 26 + 397 41 -29.589000 -9.388000 33.484000 26 " " S L 2 "SER " " HB3" 1 0 0 1 25.03 397 26 + 398 41 -30.587000 -9.123000 34.905000 26 " " S L 2 "SER " " HB2" 1 0 0 1 25.03 398 26 + 399 42 -29.494000 -10.647000 35.991000 26 " " S L 2 "SER " " HG " 1 0 0 1 24.37 399 26 + 400 25 -27.651000 -8.214000 37.164000 27 " " Q L 2 "GLN " " N " 7 0 0 1 21.75 400 27 + 401 3 -27.490000 -7.880000 38.567000 27 " " Q L 2 "GLN " " CA " 6 0 0 1 26.04 401 27 + 402 2 -26.000000 -7.772000 38.833000 27 " " Q L 2 "GLN " " C " 6 0 0 1 24.82 402 27 + 403 15 -25.199000 -8.192000 38.005000 27 " " Q L 2 "GLN " " O " 8 0 0 1 21.22 403 27 + 404 3 -28.147000 -8.934000 39.461000 27 " " Q L 2 "GLN " " CB " 6 0 0 1 29.41 404 27 + 405 3 -27.493000 -10.299000 39.395000 27 " " Q L 2 "GLN " " CG " 6 0 0 1 31.49 405 27 + 406 2 -28.210000 -11.320000 40.235000 27 " " Q L 2 "GLN " " CD " 6 0 0 1 33.46 406 27 + 407 15 -29.250000 -11.849000 39.840000 27 " " Q L 2 "GLN " " OE1" 8 0 0 1 35.78 407 27 + 408 25 -27.651000 -11.615000 41.403000 27 " " Q L 2 "GLN " " NE2" 7 0 0 1 33.32 408 27 + 409 43 -26.904000 -8.718000 36.709000 27 " " Q L 2 "GLN " " H " 1 0 0 1 21.75 409 27 + 410 41 -27.956000 -6.913000 38.757000 27 " " Q L 2 "GLN " " HA " 1 0 0 1 26.04 410 27 + 411 41 -29.201000 -9.025000 39.197000 27 " " Q L 2 "GLN " " HB3" 1 0 0 1 29.41 411 27 + 412 41 -28.147000 -8.583000 40.493000 27 " " Q L 2 "GLN " " HB2" 1 0 0 1 29.41 412 27 + 413 41 -26.457000 -10.221000 39.725000 27 " " Q L 2 "GLN " " HG3" 1 0 0 1 31.49 413 27 + 414 41 -27.464000 -10.637000 38.359000 27 " " Q L 2 "GLN " " HG2" 1 0 0 1 31.49 414 27 + 415 43 -28.084000 -12.293000 42.013000 27 " " Q L 2 "GLN " "HE22" 1 0 0 1 33.32 415 27 + 416 43 -26.793000 -11.161000 41.681000 27 " " Q L 2 "GLN " "HE21" 1 0 0 1 33.32 416 27 + 417 25 -25.633000 -7.203000 39.977000 28 " " S L 2 "SER " " N " 7 0 0 1 24.6 417 28 + 418 3 -24.236000 -6.927000 40.256000 28 " " S L 2 "SER " " CA " 6 0 0 1 23.87 418 28 + 419 2 -23.399000 -8.198000 40.159000 28 " " S L 2 "SER " " C " 6 0 0 1 22.69 419 28 + 420 15 -23.776000 -9.248000 40.685000 28 " " S L 2 "SER " " O " 8 0 0 1 22.79 420 28 + 421 3 -24.050000 -6.300000 41.628000 28 " " S L 2 "SER " " CB " 6 0 0 1 25.84 421 28 + 422 16 -22.684000 -5.989000 41.808000 28 " " S L 2 "SER " " OG " 8 0 0 1 23.34 422 28 + 423 43 -26.330000 -6.957000 40.665000 28 " " S L 2 "SER " " H " 1 0 0 1 24.6 423 28 + 424 41 -23.873000 -6.222000 39.508000 28 " " S L 2 "SER " " HA " 1 0 0 1 23.87 424 28 + 425 41 -24.366000 -7.006000 42.396000 28 " " S L 2 "SER " " HB3" 1 0 0 1 25.84 425 28 + 426 41 -24.642000 -5.387000 41.693000 28 " " S L 2 "SER " " HB2" 1 0 0 1 25.84 426 28 + 427 42 -22.404000 -5.371000 41.129000 28 " " S L 2 "SER " " HG " 1 0 0 1 23.34 427 28 + 428 25 -22.275000 -8.095000 39.463000 29 " " V L 2 "VAL " " N " 7 0 0 1 19.8 428 29 + 429 3 -21.303000 -9.195000 39.469000 29 " " V L 2 "VAL " " CA " 6 0 0 1 19.16 429 29 + 430 2 -19.950000 -8.780000 40.065000 29 " " V L 2 "VAL " " C " 6 0 0 1 19.97 430 29 + 431 15 -18.925000 -9.403000 39.767000 29 " " V L 2 "VAL " " O " 8 0 0 1 20.92 431 29 + 432 3 -21.125000 -9.866000 38.075000 29 " " V L 2 "VAL " " CB " 6 0 0 1 22.57 432 29 + 433 3 -22.450000 -10.491000 37.593000 29 " " V L 2 "VAL " " CG1" 6 0 0 1 21.26 433 29 + 434 3 -20.515000 -8.897000 37.040000 29 " " V L 2 "VAL " " CG2" 6 0 0 1 17.31 434 29 + 435 43 -22.087000 -7.259000 38.928000 29 " " V L 2 "VAL " " H " 1 0 0 1 19.8 435 29 + 436 41 -21.709000 -9.961000 40.130000 29 " " V L 2 "VAL " " HA " 1 0 0 1 19.16 436 29 + 437 41 -20.415000 -10.683000 38.203000 29 " " V L 2 "VAL " " HB " 1 0 0 1 22.57 437 29 + 438 41 -22.300000 -10.954000 36.617000 29 " " V L 2 "VAL " "HG11" 1 0 0 1 21.26 438 29 + 439 41 -22.776000 -11.247000 38.307000 29 " " V L 2 "VAL " "HG12" 1 0 0 1 21.26 439 29 + 440 41 -23.211000 -9.715000 37.514000 29 " " V L 2 "VAL " "HG13" 1 0 0 1 21.26 440 29 + 441 41 -20.409000 -9.407000 36.083000 29 " " V L 2 "VAL " "HG21" 1 0 0 1 17.31 441 29 + 442 41 -21.169000 -8.033000 36.920000 29 " " V L 2 "VAL " "HG22" 1 0 0 1 17.31 442 29 + 443 41 -19.536000 -8.565000 37.385000 29 " " V L 2 "VAL " "HG23" 1 0 0 1 17.31 443 29 + 444 25 -19.968000 -7.746000 40.913000 30 " " S L 2 "SER " " N " 7 0 0 1 17.49 444 30 + 445 3 -18.754000 -7.189000 41.525000 30 " " S L 2 "SER " " CA " 6 0 0 1 16.63 445 30 + 446 2 -17.729000 -6.936000 40.415000 30 " " S L 2 "SER " " C " 6 0 0 1 20.7 446 30 + 447 15 -18.041000 -6.286000 39.411000 30 " " S L 2 "SER " " O " 8 0 0 1 19.49 447 30 + 448 3 -18.225000 -8.161000 42.612000 30 " " S L 2 "SER " " CB " 6 0 0 1 17.89 448 30 + 449 16 -17.167000 -7.596000 43.373000 30 " " S L 2 "SER " " OG " 8 0 0 1 19.37 449 30 + 450 43 -20.845000 -7.311000 41.160000 30 " " S L 2 "SER " " H " 1 0 0 1 17.49 450 30 + 451 41 -19.003000 -6.238000 41.996000 30 " " S L 2 "SER " " HA " 1 0 0 1 16.63 451 30 + 452 41 -17.880000 -9.081000 42.139000 30 " " S L 2 "SER " " HB3" 1 0 0 1 17.89 452 30 + 453 41 -19.042000 -8.439000 43.278000 30 " " S L 2 "SER " " HB2" 1 0 0 1 17.89 453 30 + 454 42 -17.181000 -7.960000 44.261000 30 " " S L 2 "SER " " HG " 1 0 0 1 19.37 454 30 + 455 25 -16.530000 -7.489000 40.560000 31 " " N L 2 "ASN " " N " 7 0 0 1 20.14 455 31 + 456 3 -15.540000 -7.400000 39.510000 31 " " N L 2 "ASN " " CA " 6 0 0 1 19.17 456 31 + 457 2 -15.267000 -8.743000 38.812000 31 " " N L 2 "ASN " " C " 6 0 0 1 21.87 457 31 + 458 15 -14.262000 -8.887000 38.123000 31 " " N L 2 "ASN " " O " 8 0 0 1 24.31 458 31 + 459 3 -14.254000 -6.741000 40.038000 31 " " N L 2 "ASN " " CB " 6 0 0 1 20.78 459 31 + 460 2 -13.574000 -7.558000 41.132000 31 " " N L 2 "ASN " " CG " 6 0 0 1 22.93 460 31 + 461 15 -14.201000 -8.396000 41.792000 31 " " N L 2 "ASN " " OD1" 8 0 0 1 21.49 461 31 + 462 25 -12.281000 -7.322000 41.322000 31 " " N L 2 "ASN " " ND2" 7 0 0 1 23.53 462 31 + 463 43 -16.300000 -7.980000 41.412000 31 " " N L 2 "ASN " " H " 1 0 0 1 20.14 463 31 + 464 41 -15.947000 -6.730000 38.752000 31 " " N L 2 "ASN " " HA " 1 0 0 1 19.17 464 31 + 465 41 -14.487000 -5.747000 40.420000 31 " " N L 2 "ASN " " HB3" 1 0 0 1 20.78 465 31 + 466 41 -13.558000 -6.592000 39.212000 31 " " N L 2 "ASN " " HB2" 1 0 0 1 20.78 466 31 + 467 43 -11.774000 -7.831000 42.032000 31 " " N L 2 "ASN " "HD22" 1 0 0 1 23.53 467 31 + 468 43 -11.805000 -6.634000 40.757000 31 " " N L 2 "ASN " "HD21" 1 0 0 1 23.53 468 31 + 469 25 -16.171000 -9.716000 38.982000 32 " " D L 2 "ASP " " N " 7 0 0 1 20.76 469 32 + 470 3 -15.960000 -11.071000 38.452000 32 " " D L 2 "ASP " " CA " 6 0 0 1 21.33 470 32 + 471 2 -16.323000 -11.157000 36.981000 32 " " D L 2 "ASP " " C " 6 0 0 1 22.48 471 32 + 472 15 -17.269000 -11.844000 36.598000 32 " " D L 2 "ASP " " O " 8 0 0 1 20.67 472 32 + 473 3 -16.756000 -12.094000 39.254000 32 " " D L 2 "ASP " " CB " 6 0 0 1 23.95 473 32 + 474 2 -16.141000 -12.377000 40.615000 32 " " D L 2 "ASP " " CG " 6 0 0 1 22.22 474 32 + 475 15 -14.906000 -12.192000 40.785000 32 " " D L 2 "ASP " " OD1" 8 0 0 1 21.94 475 32 + 476 18 -16.893000 -12.801000 41.508000 32 " " D L 2 "ASP " " OD2" 8 -1 0 1 22.75 476 32 + 477 43 -17.026000 -9.529000 39.486000 32 " " D L 2 "ASP " " H " 1 0 0 1 20.76 477 32 + 478 41 -14.902000 -11.312000 38.553000 32 " " D L 2 "ASP " " HA " 1 0 0 1 21.33 478 32 + 479 41 -16.826000 -13.023000 38.688000 32 " " D L 2 "ASP " " HB3" 1 0 0 1 23.95 479 32 + 480 41 -17.777000 -11.736000 39.385000 32 " " D L 2 "ASP " " HB2" 1 0 0 1 23.95 480 32 + 481 25 -15.579000 -10.426000 36.169000 33 " " L L 2 "LEU " " N " 7 0 2 1 20.04 481 33 + 482 3 -15.890000 -10.319000 34.763000 33 " " L L 2 "LEU " " CA " 6 0 2 1 20.33 482 33 + 483 2 -14.640000 -10.530000 33.932000 33 " " L L 2 "LEU " " C " 6 0 2 1 21.97 483 33 + 484 15 -13.598000 -9.915000 34.173000 33 " " L L 2 "LEU " " O " 8 0 2 1 19.45 484 33 + 485 3 -16.577000 -8.979000 34.448000 33 " " L L 2 "LEU " " CB " 6 0 2 1 23.52 485 33 + 486 3 -17.238000 -9.017000 33.066000 33 " " L L 2 "LEU " " CG " 6 0 2 1 24.78 486 33 + 487 3 -18.645000 -8.528000 33.062000 33 " " L L 2 "LEU " " CD1" 6 0 2 1 33.76 487 33 + 488 3 -16.380000 -8.345000 32.018000 33 " " L L 2 "LEU " " CD2" 6 0 2 1 24.46 488 33 + 489 43 -14.776000 -9.930000 36.529000 33 " " L L 2 "LEU " " H " 1 0 2 1 20.04 489 33 + 490 41 -16.591000 -11.117000 34.517000 33 " " L L 2 "LEU " " HA " 1 0 2 1 20.33 490 33 + 491 41 -15.839000 -8.177000 34.475000 33 " " L L 2 "LEU " " HB3" 1 0 2 1 23.52 491 33 + 492 41 -17.332000 -8.771000 35.206000 33 " " L L 2 "LEU " " HB2" 1 0 2 1 23.52 492 33 + 493 41 -17.285000 -10.069000 32.785000 33 " " L L 2 "LEU " " HG " 1 0 2 1 24.78 493 33 + 494 41 -19.047000 -8.584000 32.050000 33 " " L L 2 "LEU " "HD11" 1 0 2 1 33.76 494 33 + 495 41 -19.247000 -9.147000 33.727000 33 " " L L 2 "LEU " "HD12" 1 0 2 1 33.76 495 33 + 496 41 -18.672000 -7.494000 33.406000 33 " " L L 2 "LEU " "HD13" 1 0 2 1 33.76 496 33 + 497 41 -16.882000 -8.392000 31.052000 33 " " L L 2 "LEU " "HD21" 1 0 2 1 24.46 497 33 + 498 41 -16.219000 -7.303000 32.293000 33 " " L L 2 "LEU " "HD22" 1 0 2 1 24.46 498 33 + 499 41 -15.419000 -8.855000 31.953000 33 " " L L 2 "LEU " "HD23" 1 0 2 1 24.46 499 33 + 500 25 -14.778000 -11.410000 32.942000 34 " " T L 2 "THR " " N " 7 0 2 1 19.39 500 34 + 501 3 -13.680000 -11.872000 32.123000 34 " " T L 2 "THR " " CA " 6 0 2 1 19.32 501 34 + 502 2 -14.020000 -11.550000 30.675000 34 " " T L 2 "THR " " C " 6 0 2 1 17.11 502 34 + 503 15 -15.186000 -11.627000 30.280000 34 " " T L 2 "THR " " O " 8 0 2 1 20.33 503 34 + 504 3 -13.520000 -13.406000 32.281000 34 " " T L 2 "THR " " CB " 6 0 2 1 20.58 504 34 + 505 16 -13.315000 -13.730000 33.666000 34 " " T L 2 "THR " " OG1" 8 0 2 1 19.86 505 34 + 506 3 -12.351000 -13.934000 31.478000 34 " " T L 2 "THR " " CG2" 6 0 2 1 22.31 506 34 + 507 43 -15.688000 -11.792000 32.729000 34 " " T L 2 "THR " " H " 1 0 2 1 19.39 507 34 + 508 41 -12.758000 -11.367000 32.413000 34 " " T L 2 "THR " " HA " 1 0 2 1 19.32 508 34 + 509 41 -14.432000 -13.893000 31.937000 34 " " T L 2 "THR " " HB " 1 0 2 1 20.58 509 34 + 510 42 -14.070000 -13.434000 34.180000 34 " " T L 2 "THR " " HG1" 1 0 2 1 19.86 510 34 + 511 41 -12.273000 -15.012000 31.615000 34 " " T L 2 "THR " "HG21" 1 0 2 1 22.31 511 34 + 512 41 -12.506000 -13.713000 30.422000 34 " " T L 2 "THR " "HG22" 1 0 2 1 22.31 512 34 + 513 41 -11.431000 -13.457000 31.818000 34 " " T L 2 "THR " "HG23" 1 0 2 1 22.31 513 34 + 514 25 -13.008000 -11.160000 29.908000 35 " " W L 2 "TRP " " N " 7 0 2 1 15.81 514 35 + 515 3 -13.161000 -10.959000 28.467000 35 " " W L 2 "TRP " " CA " 6 0 2 1 16.83 515 35 + 516 2 -12.275000 -11.947000 27.711000 35 " " W L 2 "TRP " " C " 6 0 2 1 19.35 516 35 + 517 15 -11.084000 -12.078000 28.016000 35 " " W L 2 "TRP " " O " 8 0 2 1 21.62 517 35 + 518 3 -12.760000 -9.538000 28.076000 35 " " W L 2 "TRP " " CB " 6 0 2 1 18.18 518 35 + 519 2 -13.680000 -8.459000 28.583000 35 " " W L 2 "TRP " " CG " 6 0 2 1 16.9 519 35 + 520 2 -13.539000 -7.718000 29.719000 35 " " W L 2 "TRP " " CD1" 6 0 2 1 20.11 520 35 + 521 2 -14.875000 -8.005000 27.946000 35 " " W L 2 "TRP " " CD2" 6 0 2 1 21.34 521 35 + 522 25 -14.575000 -6.815000 29.828000 35 " " W L 2 "TRP " " NE1" 7 0 2 1 22.69 522 35 + 523 2 -15.414000 -6.977000 28.753000 35 " " W L 2 "TRP " " CE2" 6 0 2 1 20.83 523 35 + 524 2 -15.531000 -8.352000 26.754000 35 " " W L 2 "TRP " " CE3" 6 0 2 1 23.64 524 35 + 525 2 -16.590000 -6.295000 28.412000 35 " " W L 2 "TRP " " CZ2" 6 0 2 1 22.58 525 35 + 526 2 -16.712000 -7.675000 26.413000 35 " " W L 2 "TRP " " CZ3" 6 0 2 1 20.44 526 35 + 527 2 -17.217000 -6.649000 27.239000 35 " " W L 2 "TRP " " CH2" 6 0 2 1 19.34 527 35 + 528 43 -12.100000 -10.993000 30.317000 35 " " W L 2 "TRP " " H " 1 0 2 1 15.81 528 35 + 529 41 -14.202000 -11.127000 28.190000 35 " " W L 2 "TRP " " HA " 1 0 2 1 16.83 529 35 + 530 41 -12.687000 -9.469000 26.991000 35 " " W L 2 "TRP " " HB3" 1 0 2 1 18.18 530 35 + 531 41 -11.746000 -9.341000 28.424000 35 " " W L 2 "TRP " " HB2" 1 0 2 1 18.18 531 35 + 532 41 -12.699000 -7.891000 30.376000 35 " " W L 2 "TRP " " HD1" 1 0 2 1 20.11 532 35 + 533 43 -14.612000 -6.182000 30.614000 35 " " W L 2 "TRP " " HE1" 1 0 2 1 22.69 533 35 + 534 41 -15.125000 -9.126000 26.120000 35 " " W L 2 "TRP " " HE3" 1 0 2 1 23.64 534 35 + 535 41 -16.974000 -5.522000 29.061000 35 " " W L 2 "TRP " " HZ2" 1 0 2 1 22.58 535 35 + 536 41 -17.244000 -7.938000 25.510000 35 " " W L 2 "TRP " " HZ3" 1 0 2 1 20.44 536 35 + 537 41 -18.117000 -6.137000 26.932000 35 " " W L 2 "TRP " " HH2" 1 0 2 1 19.34 537 35 + 538 25 -12.868000 -12.602000 26.713000 36 " " Y L 2 "TYR " " N " 7 0 2 1 19.74 538 36 + 539 3 -12.184000 -13.545000 25.832000 36 " " Y L 2 "TYR " " CA " 6 0 2 1 19.42 539 36 + 540 2 -12.257000 -13.079000 24.389000 36 " " Y L 2 "TYR " " C " 6 0 2 1 19.74 540 36 + 541 15 -13.193000 -12.375000 23.996000 36 " " Y L 2 "TYR " " O " 8 0 2 1 19.91 541 36 + 542 3 -12.860000 -14.918000 25.850000 36 " " Y L 2 "TYR " " CB " 6 0 2 1 18.29 542 36 + 543 2 -12.920000 -15.609000 27.181000 36 " " Y L 2 "TYR " " CG " 6 0 2 1 20.74 543 36 + 544 2 -14.055000 -15.501000 27.990000 36 " " Y L 2 "TYR " " CD1" 6 0 2 1 19.25 544 36 + 545 2 -11.871000 -16.413000 27.608000 36 " " Y L 2 "TYR " " CD2" 6 0 2 1 20.08 545 36 + 546 2 -14.125000 -16.159000 29.196000 36 " " Y L 2 "TYR " " CE1" 6 0 2 1 20.82 546 36 + 547 2 -11.934000 -17.081000 28.820000 36 " " Y L 2 "TYR " " CE2" 6 0 2 1 20.03 547 36 + 548 2 -13.056000 -16.947000 29.608000 36 " " Y L 2 "TYR " " CZ " 6 0 2 1 21.27 548 36 + 549 16 -13.113000 -17.610000 30.821000 36 " " Y L 2 "TYR " " OH " 8 0 2 1 19.72 549 36 + 550 43 -13.851000 -12.459000 26.529000 36 " " Y L 2 "TYR " " H " 1 0 2 1 19.74 550 36 + 551 41 -11.142000 -13.643000 26.135000 36 " " Y L 2 "TYR " " HA " 1 0 2 1 19.42 551 36 + 552 41 -12.368000 -15.570000 25.128000 36 " " Y L 2 "TYR " " HB3" 1 0 2 1 18.29 552 36 + 553 41 -13.868000 -14.827000 25.446000 36 " " Y L 2 "TYR " " HB2" 1 0 2 1 18.29 553 36 + 554 41 -14.890000 -14.896000 27.670000 36 " " Y L 2 "TYR " " HD1" 1 0 2 1 19.25 554 36 + 555 41 -10.991000 -16.524000 26.992000 36 " " Y L 2 "TYR " " HD2" 1 0 2 1 20.08 555 36 + 556 41 -15.005000 -16.061000 29.814000 36 " " Y L 2 "TYR " " HE1" 1 0 2 1 20.82 556 36 + 557 41 -11.108000 -17.700000 29.139000 36 " " Y L 2 "TYR " " HE2" 1 0 2 1 20.03 557 36 + 558 42 -13.990000 -17.511000 31.199000 36 " " Y L 2 "TYR " " HH " 1 0 2 1 19.72 558 36 + 559 25 -11.252000 -13.486000 23.623000 37 " " Q L 2 "GLN " " N " 7 0 2 1 20.31 559 37 + 560 3 -11.125000 -13.210000 22.202000 37 " " Q L 2 "GLN " " CA " 6 0 2 1 17.56 560 37 + 561 2 -11.176000 -14.550000 21.491000 37 " " Q L 2 "GLN " " C " 6 0 2 1 20.53 561 37 + 562 15 -10.401000 -15.453000 21.817000 37 " " Q L 2 "GLN " " O " 8 0 2 1 22.4 562 37 + 563 3 -9.766000 -12.589000 21.909000 37 " " Q L 2 "GLN " " CB " 6 0 2 1 16.33 563 37 + 564 3 -9.511000 -12.276000 20.402000 37 " " Q L 2 "GLN " " CG " 6 0 2 1 16.33 564 37 + 565 2 -8.050000 -11.863000 20.209000 37 " " Q L 2 "GLN " " CD " 6 0 2 1 23.13 565 37 + 566 15 -7.125000 -12.611000 20.568000 37 " " Q L 2 "GLN " " OE1" 8 0 2 1 23 566 37 + 567 25 -7.840000 -10.662000 19.688000 37 " " Q L 2 "GLN " " NE2" 7 0 2 1 21.34 567 37 + 568 43 -10.501000 -14.030000 24.022000 37 " " Q L 2 "GLN " " H " 1 0 2 1 20.31 568 37 + 569 41 -11.930000 -12.559000 21.860000 37 " " Q L 2 "GLN " " HA " 1 0 2 1 17.56 569 37 + 570 41 -8.981000 -13.248000 22.279000 37 " " Q L 2 "GLN " " HB3" 1 0 2 1 16.33 570 37 + 571 41 -9.654000 -11.675000 22.492000 37 " " Q L 2 "GLN " " HB2" 1 0 2 1 16.33 571 37 + 572 41 -10.163000 -11.462000 20.085000 37 " " Q L 2 "GLN " " HG3" 1 0 2 1 16.33 572 37 + 573 41 -9.719000 -13.165000 19.806000 37 " " Q L 2 "GLN " " HG2" 1 0 2 1 16.33 573 37 + 574 43 -6.896000 -10.335000 19.537000 37 " " Q L 2 "GLN " "HE22" 1 0 2 1 21.34 574 37 + 575 43 -8.624000 -10.074000 19.442000 37 " " Q L 2 "GLN " "HE21" 1 0 2 1 21.34 575 37 + 576 25 -12.045000 -14.679000 20.495000 38 " " Q L 2 "GLN " " N " 7 0 2 1 21.64 576 38 + 577 3 -12.083000 -15.918000 19.719000 38 " " Q L 2 "GLN " " CA " 6 0 2 1 19.51 577 38 + 578 2 -11.897000 -15.634000 18.227000 38 " " Q L 2 "GLN " " C " 6 0 2 1 20.26 578 38 + 579 15 -12.821000 -15.155000 17.564000 38 " " Q L 2 "GLN " " O " 8 0 2 1 19.1 579 38 + 580 3 -13.407000 -16.661000 19.935000 38 " " Q L 2 "GLN " " CB " 6 0 2 1 22.08 580 38 + 581 3 -13.469000 -18.004000 19.158000 38 " " Q L 2 "GLN " " CG " 6 0 2 1 23.65 581 38 + 582 2 -14.690000 -18.830000 19.544000 38 " " Q L 2 "GLN " " CD " 6 0 2 1 24.24 582 38 + 583 15 -15.774000 -18.289000 19.767000 38 " " Q L 2 "GLN " " OE1" 8 0 2 1 28.47 583 38 + 584 25 -14.506000 -20.137000 19.659000 38 " " Q L 2 "GLN " " NE2" 7 0 2 1 24.31 584 38 + 585 43 -12.677000 -13.923000 20.275000 38 " " Q L 2 "GLN " " H " 1 0 2 1 21.64 585 38 + 586 41 -11.268000 -16.560000 20.053000 38 " " Q L 2 "GLN " " HA " 1 0 2 1 19.51 586 38 + 587 41 -14.235000 -16.024000 19.624000 38 " " Q L 2 "GLN " " HB3" 1 0 2 1 22.08 587 38 + 588 41 -13.546000 -16.851000 20.999000 38 " " Q L 2 "GLN " " HB2" 1 0 2 1 22.08 588 38 + 589 41 -12.565000 -18.579000 19.356000 38 " " Q L 2 "GLN " " HG3" 1 0 2 1 23.65 589 38 + 590 41 -13.491000 -17.803000 18.087000 38 " " Q L 2 "GLN " " HG2" 1 0 2 1 23.65 590 38 + 591 43 -15.279000 -20.735000 19.913000 38 " " Q L 2 "GLN " "HE22" 1 0 2 1 24.31 591 38 + 592 43 -13.593000 -20.535000 19.493000 38 " " Q L 2 "GLN " "HE21" 1 0 2 1 24.31 592 38 + 593 25 -10.704000 -15.949000 17.728000 39 " " K L 2 "LYS " " N " 7 0 0 1 21.7 593 39 + 594 3 -10.345000 -15.751000 16.322000 39 " " K L 2 "LYS " " CA " 6 0 0 1 22 594 39 + 595 2 -10.955000 -16.886000 15.502000 39 " " K L 2 "LYS " " C " 6 0 0 1 23.1 595 39 + 596 15 -11.240000 -17.955000 16.050000 39 " " K L 2 "LYS " " O " 8 0 0 1 26.96 596 39 + 597 3 -8.822000 -15.668000 16.160000 39 " " K L 2 "LYS " " CB " 6 0 0 1 21.51 597 39 + 598 3 -8.191000 -14.482000 16.935000 39 " " K L 2 "LYS " " CG " 6 0 0 1 23.8 598 39 + 599 3 -6.753000 -14.245000 16.538000 39 " " K L 2 "LYS " " CD " 6 0 0 1 24.16 599 39 + 600 3 -6.184000 -13.070000 17.313000 39 " " K L 2 "LYS " " CE " 6 0 0 1 26.18 600 39 + 601 32 -4.742000 -12.845000 17.017000 39 " " K L 2 "LYS " " NZ " 7 1 0 1 25.11 601 39 + 602 43 -9.994000 -16.345000 18.328000 39 " " K L 2 "LYS " " H " 1 0 0 1 21.7 602 39 + 603 41 -10.779000 -14.810000 15.985000 39 " " K L 2 "LYS " " HA " 1 0 0 1 22 603 39 + 604 41 -8.575000 -15.582000 15.102000 39 " " K L 2 "LYS " " HB3" 1 0 0 1 21.51 604 39 + 605 41 -8.371000 -16.601000 16.497000 39 " " K L 2 "LYS " " HB2" 1 0 0 1 21.51 605 39 + 606 41 -8.244000 -14.680000 18.006000 39 " " K L 2 "LYS " " HG3" 1 0 0 1 23.8 606 39 + 607 41 -8.772000 -13.578000 16.750000 39 " " K L 2 "LYS " " HG2" 1 0 0 1 23.8 607 39 + 608 41 -6.701000 -14.035000 15.470000 39 " " K L 2 "LYS " " HD3" 1 0 0 1 24.16 608 39 + 609 41 -6.166000 -15.138000 16.750000 39 " " K L 2 "LYS " " HD2" 1 0 0 1 24.16 609 39 + 610 41 -6.312000 -13.244000 18.381000 39 " " K L 2 "LYS " " HE3" 1 0 0 1 26.18 610 39 + 611 41 -6.748000 -12.169000 17.072000 39 " " K L 2 "LYS " " HE2" 1 0 0 1 26.18 611 39 + 612 44 -4.626000 -12.656000 16.032000 39 " " K L 2 "LYS " " HZ1" 1 0 0 1 25.11 612 39 + 613 44 -4.407000 -12.057000 17.552000 39 " " K L 2 "LYS " " HZ2" 1 0 0 1 25.11 613 39 + 614 44 -4.214000 -13.669000 17.266000 39 " " K L 2 "LYS " " HZ3" 1 0 0 1 25.11 614 39 + 615 25 -11.198000 -16.652000 14.195000 40 " " P L 2 "PRO " " N " 7 0 0 1 27.61 615 40 + 616 3 -11.862000 -17.658000 13.347000 40 " " P L 2 "PRO " " CA " 6 0 0 1 28.13 616 40 + 617 2 -11.235000 -19.045000 13.477000 40 " " P L 2 "PRO " " C " 6 0 0 1 29.58 617 40 + 618 15 -10.014000 -19.177000 13.375000 40 " " P L 2 "PRO " " O " 8 0 0 1 28.45 618 40 + 619 3 -11.654000 -17.098000 11.927000 40 " " P L 2 "PRO " " CB " 6 0 0 1 27.98 619 40 + 620 3 -11.621000 -15.632000 12.130000 40 " " P L 2 "PRO " " CG " 6 0 0 1 24.32 620 40 + 621 3 -10.902000 -15.414000 13.443000 40 " " P L 2 "PRO " " CD " 6 0 0 1 27.01 621 40 + 622 41 -12.926000 -17.703000 13.581000 40 " " P L 2 "PRO " " HA " 1 0 0 1 28.13 622 40 + 623 41 -12.513000 -17.357000 11.308000 40 " " P L 2 "PRO " " HB3" 1 0 0 1 27.98 623 40 + 624 41 -10.688000 -17.431000 11.546000 40 " " P L 2 "PRO " " HB2" 1 0 0 1 27.98 624 40 + 625 41 -12.640000 -15.254000 12.209000 40 " " P L 2 "PRO " " HG3" 1 0 0 1 24.32 625 40 + 626 41 -11.052000 -15.168000 11.324000 40 " " P L 2 "PRO " " HG2" 1 0 0 1 24.32 626 40 + 627 41 -9.829000 -15.352000 13.260000 40 " " P L 2 "PRO " " HD2" 1 0 0 1 27.01 627 40 + 628 41 -11.347000 -14.564000 13.960000 40 " " P L 2 "PRO " " HD3" 1 0 0 1 27.01 628 40 + 629 25 -12.063000 -20.049000 13.765000 41 " " G L 2 "GLY " " N " 7 0 0 1 27.94 629 41 + 630 3 -11.624000 -21.443000 13.854000 41 " " G L 2 "GLY " " CA " 6 0 0 1 32.9 630 41 + 631 2 -10.686000 -21.749000 15.010000 41 " " G L 2 "GLY " " C " 6 0 0 1 32.86 631 41 + 632 15 -9.936000 -22.725000 14.966000 41 " " G L 2 "GLY " " O " 8 0 0 1 37.21 632 41 + 633 43 -13.042000 -19.864000 13.933000 41 " " G L 2 "GLY " " H " 1 0 0 1 27.94 633 41 + 634 41 -11.148000 -21.731000 12.917000 41 " " G L 2 "GLY " " HA3" 1 0 0 1 32.9 634 41 + 635 41 -12.497000 -22.093000 13.916000 41 " " G L 2 "GLY " " HA2" 1 0 0 1 32.9 635 41 + 636 25 -10.710000 -20.897000 16.034000 42 " " Q L 2 "GLN " " N " 7 0 0 1 27.45 636 42 + 637 3 -9.922000 -21.106000 17.238000 42 " " Q L 2 "GLN " " CA " 6 0 0 0.5 19.83 637 42 + 638 2 -10.826000 -21.189000 18.464000 42 " " Q L 2 "GLN " " C " 6 0 0 1 21.71 638 42 + 639 15 -12.015000 -20.851000 18.435000 42 " " Q L 2 "GLN " " O " 8 0 0 1 26.47 639 42 + 640 3 -8.884000 -19.982000 17.434000 42 " " Q L 2 "GLN " " CB " 6 0 0 0.5 19.25 640 42 + 641 3 -7.760000 -19.929000 16.387000 42 " " Q L 2 "GLN " " CG " 6 0 0 0.5 19.48 641 42 + 642 2 -6.643000 -18.952000 16.741000 42 " " Q L 2 "GLN " " CD " 6 0 0 0.5 17.86 642 42 + 643 15 -6.664000 -18.305000 17.780000 42 " " Q L 2 "GLN " " OE1" 8 0 0 0.5 18.28 643 42 + 644 25 -5.660000 -18.850000 15.869000 42 " " Q L 2 "GLN " " NE2" 7 0 0 0.5 19.36 644 42 + 645 43 -11.290000 -20.071000 15.990000 42 " " Q L 2 "GLN " " H " 1 0 0 1 27.45 645 42 + 646 41 -9.389000 -22.052000 17.140000 42 " " Q L 2 "GLN " " HA " 1 0 0 1 19.83 646 42 + 647 41 -8.446000 -20.066000 18.429000 42 " " Q L 2 "GLN " " HB3" 1 0 0 1 19.25 647 42 + 648 41 -9.396000 -19.020000 17.462000 42 " " Q L 2 "GLN " " HB2" 1 0 0 1 19.25 648 42 + 649 41 -8.181000 -19.662000 15.418000 42 " " Q L 2 "GLN " " HG3" 1 0 0 1 19.48 649 42 + 650 41 -7.340000 -20.926000 16.256000 42 " " Q L 2 "GLN " " HG2" 1 0 0 1 19.48 650 42 + 651 43 -4.891000 -18.220000 16.046000 42 " " Q L 2 "GLN " "HE22" 1 0 0 1 19.36 651 42 + 652 43 -5.676000 -19.402000 15.023000 42 " " Q L 2 "GLN " "HE21" 1 0 0 1 19.36 652 42 + 653 25 -10.232000 -21.663000 19.549000 43 " " S L 2 "SER " " N " 7 0 0 1 21.71 653 43 + 654 3 -10.891000 -21.688000 20.835000 43 " " S L 2 "SER " " CA " 6 0 0 0.5 21.4 654 43 + 655 2 -10.746000 -20.288000 21.452000 43 " " S L 2 "SER " " C " 6 0 0 1 23.78 655 43 + 656 15 -9.846000 -19.521000 21.056000 43 " " S L 2 "SER " " O " 8 0 0 1 23.82 656 43 + 657 3 -10.241000 -22.747000 21.728000 43 " " S L 2 "SER " " CB " 6 0 0 0.5 19.31 657 43 + 658 16 -10.177000 -24.001000 21.063000 43 " " S L 2 "SER " " OG " 8 0 0 0.5 16.7 658 43 + 659 43 -9.290000 -22.022000 19.493000 43 " " S L 2 "SER " " H " 1 0 0 1 21.71 659 43 + 660 41 -11.947000 -21.921000 20.700000 43 " " S L 2 "SER " " HA " 1 0 0 1 21.4 660 43 + 661 41 -10.819000 -22.852000 22.646000 43 " " S L 2 "SER " " HB3" 1 0 0 1 19.31 661 43 + 662 41 -9.234000 -22.427000 21.997000 43 " " S L 2 "SER " " HB2" 1 0 0 1 19.31 662 43 + 663 42 -10.146000 -24.707000 21.713000 43 " " S L 2 "SER " " HG " 1 0 0 1 16.7 663 43 + 664 25 -11.632000 -19.932000 22.406000 44 " " P L 2 "PRO " " N " 7 0 0 1 22.7 664 44 + 665 3 -11.479000 -18.604000 22.997000 44 " " P L 2 "PRO " " CA " 6 0 0 1 23.91 665 44 + 666 2 -10.139000 -18.454000 23.713000 44 " " P L 2 "PRO " " C " 6 0 0 1 25.49 666 44 + 667 15 -9.577000 -19.444000 24.181000 44 " " P L 2 "PRO " " O " 8 0 0 1 26.97 667 44 + 668 3 -12.629000 -18.534000 24.005000 44 " " P L 2 "PRO " " CB " 6 0 0 1 23.8 668 44 + 669 3 -13.642000 -19.524000 23.483000 44 " " P L 2 "PRO " " CG " 6 0 0 1 26.29 669 44 + 670 3 -12.801000 -20.636000 22.956000 44 " " P L 2 "PRO " " CD " 6 0 0 1 23.23 670 44 + 671 41 -11.592000 -17.833000 22.235000 44 " " P L 2 "PRO " " HA " 1 0 0 1 23.91 671 44 + 672 41 -13.061000 -17.534000 23.990000 44 " " P L 2 "PRO " " HB3" 1 0 0 1 23.8 672 44 + 673 41 -12.273000 -18.863000 24.982000 44 " " P L 2 "PRO " " HB2" 1 0 0 1 23.8 673 44 + 674 41 -14.197000 -19.072000 22.661000 44 " " P L 2 "PRO " " HG3" 1 0 0 1 26.29 674 44 + 675 41 -14.247000 -19.892000 24.312000 44 " " P L 2 "PRO " " HG2" 1 0 0 1 26.29 675 44 + 676 41 -12.482000 -21.269000 23.784000 44 " " P L 2 "PRO " " HD2" 1 0 0 1 23.23 676 44 + 677 41 -13.333000 -21.136000 22.147000 44 " " P L 2 "PRO " " HD3" 1 0 0 1 23.23 677 44 + 678 25 -9.634000 -17.225000 23.756000 45 " " K L 2 "LYS " " N " 7 0 0 1 20.79 678 45 + 679 3 -8.380000 -16.884000 24.442000 45 " " K L 2 "LYS " " CA " 6 0 0 1 23.02 679 45 + 680 2 -8.664000 -15.828000 25.510000 45 " " K L 2 "LYS " " C " 6 0 0 1 22.39 680 45 + 681 15 -9.270000 -14.788000 25.232000 45 " " K L 2 "LYS " " O " 8 0 0 1 21.71 681 45 + 682 3 -7.359000 -16.345000 23.434000 45 " " K L 2 "LYS " " CB " 6 0 0 1 24.82 682 45 + 683 3 -6.074000 -15.768000 24.047000 45 " " K L 2 "LYS " " CG " 6 0 0 1 29.21 683 45 + 684 3 -5.229000 -15.047000 22.996000 45 " " K L 2 "LYS " " CD " 6 0 0 1 30.25 684 45 + 685 3 -4.055000 -14.324000 23.640000 45 " " K L 2 "LYS " " CE " 6 0 0 1 36.6 685 45 + 686 32 -3.050000 -13.857000 22.633000 45 " " K L 2 "LYS " " NZ " 7 1 0 1 42.03 686 45 + 687 43 -10.118000 -16.464000 23.301000 45 " " K L 2 "LYS " " H " 1 0 0 1 20.79 687 45 + 688 41 -7.977000 -17.778000 24.919000 45 " " K L 2 "LYS " " HA " 1 0 0 1 23.02 688 45 + 689 41 -7.833000 -15.586000 22.811000 45 " " K L 2 "LYS " " HB3" 1 0 0 1 24.82 689 45 + 690 41 -7.099000 -17.134000 22.728000 45 " " K L 2 "LYS " " HB2" 1 0 0 1 24.82 690 45 + 691 41 -5.490000 -16.574000 24.491000 45 " " K L 2 "LYS " " HG3" 1 0 0 1 29.21 691 45 + 692 41 -6.333000 -15.071000 24.844000 45 " " K L 2 "LYS " " HG2" 1 0 0 1 29.21 692 45 + 693 41 -5.850000 -14.327000 22.463000 45 " " K L 2 "LYS " " HD3" 1 0 0 1 30.25 693 45 + 694 41 -4.856000 -15.771000 22.271000 45 " " K L 2 "LYS " " HD2" 1 0 0 1 30.25 694 45 + 695 41 -3.569000 -14.987000 24.356000 45 " " K L 2 "LYS " " HE3" 1 0 0 1 36.6 695 45 + 696 41 -4.423000 -13.469000 24.208000 45 " " K L 2 "LYS " " HE2" 1 0 0 1 36.6 696 45 + 697 44 -2.392000 -13.233000 23.078000 45 " " K L 2 "LYS " " HZ1" 1 0 0 1 42.03 697 45 + 698 44 -2.556000 -14.653000 22.256000 45 " " K L 2 "LYS " " HZ2" 1 0 0 1 42.03 698 45 + 699 44 -3.523000 -13.370000 21.886000 45 " " K L 2 "LYS " " HZ3" 1 0 0 1 42.03 699 45 + 700 25 -8.210000 -16.089000 26.729000 46 " " L L 2 "LEU " " N " 7 0 2 1 19.2 700 46 + 701 3 -8.366000 -15.136000 27.828000 46 " " L L 2 "LEU " " CA " 6 0 2 1 22.61 701 46 + 702 2 -7.547000 -13.839000 27.664000 46 " " L L 2 "LEU " " C " 6 0 2 1 23.51 702 46 + 703 15 -6.314000 -13.871000 27.539000 46 " " L L 2 "LEU " " O " 8 0 2 1 21.12 703 46 + 704 3 -7.988000 -15.824000 29.147000 46 " " L L 2 "LEU " " CB " 6 0 2 1 20.65 704 46 + 705 3 -7.847000 -14.947000 30.400000 46 " " L L 2 "LEU " " CG " 6 0 2 1 25.32 705 46 + 706 3 -9.185000 -14.350000 30.752000 46 " " L L 2 "LEU " " CD1" 6 0 2 1 26.18 706 46 + 707 3 -7.281000 -15.765000 31.561000 46 " " L L 2 "LEU " " CD2" 6 0 2 1 28.84 707 46 + 708 43 -7.743000 -16.964000 26.917000 46 " " L L 2 "LEU " " H " 1 0 2 1 19.2 708 46 + 709 41 -9.419000 -14.861000 27.885000 46 " " L L 2 "LEU " " HA " 1 0 2 1 22.61 709 46 + 710 41 -7.069000 -16.392000 29.003000 46 " " L L 2 "LEU " " HB3" 1 0 2 1 20.65 710 46 + 711 41 -8.700000 -16.624000 29.349000 46 " " L L 2 "LEU " " HB2" 1 0 2 1 20.65 711 46 + 712 41 -7.154000 -14.136000 30.178000 46 " " L L 2 "LEU " " HG " 1 0 2 1 25.32 712 46 + 713 41 -9.083000 -13.728000 31.641000 46 " " L L 2 "LEU " "HD11" 1 0 2 1 26.18 713 46 + 714 41 -9.541000 -13.740000 29.922000 46 " " L L 2 "LEU " "HD12" 1 0 2 1 26.18 714 46 + 715 41 -9.900000 -15.149000 30.948000 46 " " L L 2 "LEU " "HD13" 1 0 2 1 26.18 715 46 + 716 41 -7.187000 -15.130000 32.442000 46 " " L L 2 "LEU " "HD21" 1 0 2 1 28.84 716 46 + 717 41 -7.952000 -16.595000 31.782000 46 " " L L 2 "LEU " "HD22" 1 0 2 1 28.84 717 46 + 718 41 -6.300000 -16.154000 31.288000 46 " " L L 2 "LEU " "HD23" 1 0 2 1 28.84 718 46 + 719 25 -8.231000 -12.697000 27.729000 47 " " L L 2 "LEU " " N " 7 0 2 1 18.81 719 47 + 720 3 -7.548000 -11.383000 27.610000 47 " " L L 2 "LEU " " CA " 6 0 2 1 18.72 720 47 + 721 2 -7.556000 -10.564000 28.901000 47 " " L L 2 "LEU " " C " 6 0 2 1 20.25 721 47 + 722 15 -6.525000 -10.045000 29.307000 47 " " L L 2 "LEU " " O " 8 0 2 1 22.04 722 47 + 723 3 -8.174000 -10.548000 26.493000 47 " " L L 2 "LEU " " CB " 6 0 2 1 21.08 723 47 + 724 3 -8.109000 -11.044000 25.050000 47 " " L L 2 "LEU " " CG " 6 0 2 1 24.82 724 47 + 725 3 -8.672000 -9.943000 24.168000 47 " " L L 2 "LEU " " CD1" 6 0 2 1 24.09 725 47 + 726 3 -6.694000 -11.406000 24.634000 47 " " L L 2 "LEU " " CD2" 6 0 2 1 22.68 726 47 + 727 43 -9.232000 -12.715000 27.861000 47 " " L L 2 "LEU " " H " 1 0 2 1 18.81 727 47 + 728 41 -6.508000 -11.571000 27.342000 47 " " L L 2 "LEU " " HA " 1 0 2 1 18.72 728 47 + 729 41 -7.771000 -9.536000 26.539000 47 " " L L 2 "LEU " " HB3" 1 0 2 1 21.08 729 47 + 730 41 -9.212000 -10.336000 26.748000 47 " " L L 2 "LEU " " HB2" 1 0 2 1 21.08 730 47 + 731 41 -8.740000 -11.928000 24.954000 47 " " L L 2 "LEU " " HG " 1 0 2 1 24.82 731 47 + 732 41 -8.642000 -10.261000 23.126000 47 " " L L 2 "LEU " "HD11" 1 0 2 1 24.09 732 47 + 733 41 -9.703000 -9.738000 24.456000 47 " " L L 2 "LEU " "HD12" 1 0 2 1 24.09 733 47 + 734 41 -8.075000 -9.039000 24.289000 47 " " L L 2 "LEU " "HD13" 1 0 2 1 24.09 734 47 + 735 41 -6.696000 -11.753000 23.601000 47 " " L L 2 "LEU " "HD21" 1 0 2 1 22.68 735 47 + 736 41 -6.054000 -10.528000 24.720000 47 " " L L 2 "LEU " "HD22" 1 0 2 1 22.68 736 47 + 737 41 -6.315000 -12.197000 25.282000 47 " " L L 2 "LEU " "HD23" 1 0 2 1 22.68 737 47 + 738 25 -8.723000 -10.452000 29.534000 48 " " I L 2 "ILE " " N " 7 0 2 1 19.69 738 48 + 739 3 -8.892000 -9.595000 30.733000 48 " " I L 2 "ILE " " CA " 6 0 2 1 20.3 739 48 + 740 2 -9.645000 -10.413000 31.782000 48 " " I L 2 "ILE " " C " 6 0 2 1 22.78 740 48 + 741 15 -10.576000 -11.145000 31.446000 48 " " I L 2 "ILE " " O " 8 0 2 1 22.05 741 48 + 742 3 -9.711000 -8.300000 30.413000 48 " " I L 2 "ILE " " CB " 6 0 2 1 20.02 742 48 + 743 3 -9.146000 -7.538000 29.189000 48 " " I L 2 "ILE " " CG1" 6 0 2 1 20.23 743 48 + 744 3 -9.901000 -7.412000 31.669000 48 " " I L 2 "ILE " " CG2" 6 0 2 1 20.65 744 48 + 745 3 -7.846000 -6.786000 29.429000 48 " " I L 2 "ILE " " CD1" 6 0 2 1 22.26 745 48 + 746 43 -9.529000 -10.960000 29.200000 48 " " I L 2 "ILE " " H " 1 0 2 1 19.69 746 48 + 747 41 -7.912000 -9.318000 31.123000 48 " " I L 2 "ILE " " HA " 1 0 2 1 20.3 747 48 + 748 41 -10.708000 -8.636000 30.126000 48 " " I L 2 "ILE " " HB " 1 0 2 1 20.02 748 48 + 749 41 -9.900000 -6.844000 28.817000 48 " " I L 2 "ILE " "HG13" 1 0 2 1 20.23 749 48 + 750 41 -9.011000 -8.235000 28.362000 48 " " I L 2 "ILE " "HG12" 1 0 2 1 20.23 750 48 + 751 41 -10.474000 -6.524000 31.403000 48 " " I L 2 "ILE " "HG21" 1 0 2 1 20.65 751 48 + 752 41 -10.436000 -7.974000 32.434000 48 " " I L 2 "ILE " "HG22" 1 0 2 1 20.65 752 48 + 753 41 -8.926000 -7.113000 32.054000 48 " " I L 2 "ILE " "HG23" 1 0 2 1 20.65 753 48 + 754 41 -7.538000 -6.288000 28.509000 48 " " I L 2 "ILE " "HD11" 1 0 2 1 22.26 754 48 + 755 41 -7.995000 -6.042000 30.212000 48 " " I L 2 "ILE " "HD12" 1 0 2 1 22.26 755 48 + 756 41 -7.071000 -7.488000 29.738000 48 " " I L 2 "ILE " "HD13" 1 0 2 1 22.26 756 48 + 757 25 -9.257000 -10.283000 33.046000 49 " " Y L 2 "TYR " " N " 7 0 2 1 21.86 757 49 + 758 3 -10.007000 -10.908000 34.133000 49 " " Y L 2 "TYR " " CA " 6 0 2 1 21.19 758 49 + 759 2 -10.118000 -9.920000 35.299000 49 " " Y L 2 "TYR " " C " 6 0 2 1 21.06 759 49 + 760 15 -9.432000 -8.893000 35.299000 49 " " Y L 2 "TYR " " O " 8 0 2 1 21.4 760 49 + 761 3 -9.341000 -12.228000 34.566000 49 " " Y L 2 "TYR " " CB " 6 0 2 1 25.19 761 49 + 762 2 -7.962000 -12.028000 35.135000 49 " " Y L 2 "TYR " " CG " 6 0 2 1 26.84 762 49 + 763 2 -6.850000 -11.896000 34.298000 49 " " Y L 2 "TYR " " CD1" 6 0 2 1 23.74 763 49 + 764 2 -7.768000 -11.952000 36.520000 49 " " Y L 2 "TYR " " CD2" 6 0 2 1 28.04 764 49 + 765 2 -5.580000 -11.686000 34.828000 49 " " Y L 2 "TYR " " CE1" 6 0 2 1 28.97 765 49 + 766 2 -6.511000 -11.747000 37.060000 49 " " Y L 2 "TYR " " CE2" 6 0 2 1 29.38 766 49 + 767 2 -5.424000 -11.619000 36.214000 49 " " Y L 2 "TYR " " CZ " 6 0 2 1 29.83 767 49 + 768 16 -4.182000 -11.416000 36.755000 49 " " Y L 2 "TYR " " OH " 8 0 2 1 31.6 768 49 + 769 43 -8.431000 -9.745000 33.268000 49 " " Y L 2 "TYR " " H " 1 0 2 1 21.86 769 49 + 770 41 -11.012000 -11.131000 33.774000 49 " " Y L 2 "TYR " " HA " 1 0 2 1 21.19 770 49 + 771 41 -9.286000 -12.903000 33.712000 49 " " Y L 2 "TYR " " HB3" 1 0 2 1 25.19 771 49 + 772 41 -9.969000 -12.725000 35.305000 49 " " Y L 2 "TYR " " HB2" 1 0 2 1 25.19 772 49 + 773 41 -6.970000 -11.957000 33.226000 49 " " Y L 2 "TYR " " HD1" 1 0 2 1 23.74 773 49 + 774 41 -8.609000 -12.054000 37.190000 49 " " Y L 2 "TYR " " HD2" 1 0 2 1 28.04 774 49 + 775 41 -4.731000 -11.577000 34.169000 49 " " Y L 2 "TYR " " HE1" 1 0 2 1 28.97 775 49 + 776 41 -6.386000 -11.688000 38.131000 49 " " Y L 2 "TYR " " HE2" 1 0 2 1 29.38 776 49 + 777 42 -4.249000 -11.396000 37.712000 49 " " Y L 2 "TYR " " HH " 1 0 2 1 31.6 777 49 + 778 25 -10.965000 -10.223000 36.286000 50 " " Y L 2 "TYR " " N " 7 0 0 1 19.42 778 50 + 779 3 -11.286000 -9.255000 37.362000 50 " " Y L 2 "TYR " " CA " 6 0 0 1 16.43 779 50 + 780 2 -11.592000 -7.859000 36.790000 50 " " Y L 2 "TYR " " C " 6 0 0 1 19.8 780 50 + 781 15 -11.191000 -6.828000 37.366000 50 " " Y L 2 "TYR " " O " 8 0 0 1 18.13 781 50 + 782 3 -10.169000 -9.158000 38.411000 50 " " Y L 2 "TYR " " CB " 6 0 0 1 19.48 782 50 + 783 2 -9.811000 -10.451000 39.130000 50 " " Y L 2 "TYR " " CG " 6 0 0 1 18.21 783 50 + 784 2 -10.664000 -11.564000 39.123000 50 " " Y L 2 "TYR " " CD1" 6 0 0 1 23.35 784 50 + 785 2 -8.615000 -10.544000 39.843000 50 " " Y L 2 "TYR " " CD2" 6 0 0 1 19.38 785 50 + 786 2 -10.302000 -12.751000 39.792000 50 " " Y L 2 "TYR " " CE1" 6 0 0 1 20.76 786 50 + 787 2 -8.255000 -11.711000 40.517000 50 " " Y L 2 "TYR " " CE2" 6 0 0 1 21.66 787 50 + 788 2 -9.100000 -12.812000 40.485000 50 " " Y L 2 "TYR " " CZ " 6 0 0 1 21.09 788 50 + 789 16 -8.734000 -13.955000 41.175000 50 " " Y L 2 "TYR " " OH " 8 0 0 1 20.38 789 50 + 790 43 -11.405000 -11.132000 36.312000 50 " " Y L 2 "TYR " " H " 1 0 0 1 19.42 790 50 + 791 41 -12.184000 -9.609000 37.868000 50 " " Y L 2 "TYR " " HA " 1 0 0 1 16.43 791 50 + 792 41 -10.432000 -8.398000 39.147000 50 " " Y L 2 "TYR " " HB3" 1 0 0 1 19.48 792 50 + 793 41 -9.274000 -8.746000 37.946000 50 " " Y L 2 "TYR " " HB2" 1 0 0 1 19.48 793 50 + 794 41 -11.609000 -11.517000 38.602000 50 " " Y L 2 "TYR " " HD1" 1 0 0 1 23.35 794 50 + 795 41 -7.943000 -9.700000 39.882000 50 " " Y L 2 "TYR " " HD2" 1 0 0 1 19.38 795 50 + 796 41 -10.958000 -13.608000 39.764000 50 " " Y L 2 "TYR " " HE1" 1 0 0 1 20.76 796 50 + 797 41 -7.323000 -11.755000 41.060000 50 " " Y L 2 "TYR " " HE2" 1 0 0 1 21.66 797 50 + 798 42 -9.256000 -14.698000 40.864000 50 " " Y L 2 "TYR " " HH " 1 0 0 1 20.38 798 50 + 799 25 -12.294000 -7.862000 35.653000 51 " " A L 2 "ALA " " N " 7 0 0 1 19.79 799 51 + 800 3 -12.775000 -6.657000 34.945000 51 " " A L 2 "ALA " " CA " 6 0 0 1 17.47 800 51 + 801 2 -11.683000 -5.802000 34.289000 51 " " A L 2 "ALA " " C " 6 0 0 1 19.4 801 51 + 802 15 -11.924000 -5.218000 33.237000 51 " " A L 2 "ALA " " O " 8 0 0 1 20.35 802 51 + 803 3 -13.652000 -5.797000 35.867000 51 " " A L 2 "ALA " " CB " 6 0 0 1 20.87 803 51 + 804 43 -12.535000 -8.737000 35.211000 51 " " A L 2 "ALA " " H " 1 0 0 1 19.79 804 51 + 805 41 -13.421000 -7.007000 34.140000 51 " " A L 2 "ALA " " HA " 1 0 0 1 17.47 805 51 + 806 41 -13.995000 -4.916000 35.325000 51 " " A L 2 "ALA " " HB1" 1 0 0 1 20.87 806 51 + 807 41 -14.513000 -6.378000 36.196000 51 " " A L 2 "ALA " " HB2" 1 0 0 1 20.87 807 51 + 808 41 -13.071000 -5.486000 36.735000 51 " " A L 2 "ALA " " HB3" 1 0 0 1 20.87 808 51 + 809 25 -10.502000 -5.706000 34.903000 52 " " S L 2 "SER " " N " 7 0 0 1 21.5 809 52 + 810 3 -9.473000 -4.785000 34.410000 52 " " S L 2 "SER " " CA " 6 0 0 1 19.28 810 52 + 811 2 -8.045000 -5.331000 34.303000 52 " " S L 2 "SER " " C " 6 0 0 1 22.98 811 52 + 812 15 -7.181000 -4.647000 33.752000 52 " " S L 2 "SER " " O " 8 0 0 1 26.45 812 52 + 813 3 -9.467000 -3.496000 35.234000 52 " " S L 2 "SER " " CB " 6 0 0 1 20.95 813 52 + 814 16 -9.275000 -3.781000 36.603000 52 " " S L 2 "SER " " OG " 8 0 0 1 20.62 814 52 + 815 43 -10.309000 -6.272000 35.717000 52 " " S L 2 "SER " " H " 1 0 0 1 21.5 815 52 + 816 41 -9.771000 -4.503000 33.400000 52 " " S L 2 "SER " " HA " 1 0 0 1 19.28 816 52 + 817 41 -10.416000 -2.976000 35.101000 52 " " S L 2 "SER " " HB3" 1 0 0 1 20.95 817 52 + 818 41 -8.667000 -2.845000 34.883000 52 " " S L 2 "SER " " HB2" 1 0 0 1 20.95 818 52 + 819 42 -9.986000 -4.346000 36.915000 52 " " S L 2 "SER " " HG " 1 0 0 1 20.62 819 52 + 820 25 -7.779000 -6.521000 34.847000 53 " " N L 2 "ASN " " N " 7 0 2 1 20.46 820 53 + 821 3 -6.428000 -7.082000 34.803000 53 " " N L 2 "ASN " " CA " 6 0 2 1 22.86 821 53 + 822 2 -6.142000 -7.688000 33.436000 53 " " N L 2 "ASN " " C " 6 0 2 1 21.47 822 53 + 823 15 -6.863000 -8.581000 32.991000 53 " " N L 2 "ASN " " O " 8 0 2 1 22.63 823 53 + 824 3 -6.225000 -8.159000 35.882000 53 " " N L 2 "ASN " " CB " 6 0 2 1 22.51 824 53 + 825 2 -6.228000 -7.599000 37.295000 53 " " N L 2 "ASN " " CG " 6 0 2 1 27.84 825 53 + 826 15 -6.290000 -8.493000 38.274000 53 " " N L 2 "ASN " " OD1" 8 0 2 1 26.42 826 53 + 827 25 -6.154000 -6.391000 37.509000 53 " " N L 2 "ASN " " ND2" 7 0 2 1 29.83 827 53 + 828 43 -8.515000 -7.047000 35.297000 53 " " N L 2 "ASN " " H " 1 0 2 1 20.46 828 53 + 829 41 -5.714000 -6.277000 34.980000 53 " " N L 2 "ASN " " HA " 1 0 2 1 22.86 829 53 + 830 41 -5.285000 -8.680000 35.701000 53 " " N L 2 "ASN " " HB3" 1 0 2 1 22.51 830 53 + 831 41 -7.005000 -8.915000 35.790000 53 " " N L 2 "ASN " " HB2" 1 0 2 1 22.51 831 53 + 832 43 -6.158000 -6.045000 38.458000 53 " " N L 2 "ASN " "HD22" 1 0 2 1 29.83 832 53 + 833 43 -6.089000 -5.744000 36.736000 53 " " N L 2 "ASN " "HD21" 1 0 2 1 29.83 833 53 + 834 25 -5.097000 -7.205000 32.767000 54 " " R L 2 "ARG " " N " 7 0 2 1 22.37 834 54 + 835 3 -4.645000 -7.844000 31.525000 54 " " R L 2 "ARG " " CA " 6 0 2 1 24.03 835 54 + 836 2 -3.961000 -9.149000 31.881000 54 " " R L 2 "ARG " " C " 6 0 2 1 26.11 836 54 + 837 15 -3.149000 -9.188000 32.813000 54 " " R L 2 "ARG " " O " 8 0 2 1 28.6 837 54 + 838 3 -3.639000 -6.974000 30.767000 54 " " R L 2 "ARG " " CB " 6 0 2 1 27.75 838 54 + 839 3 -4.188000 -5.793000 30.017000 54 " " R L 2 "ARG " " CG " 6 0 2 1 37.72 839 54 + 840 3 -3.066000 -5.176000 29.164000 54 " " R L 2 "ARG " " CD " 6 0 2 1 36.8 840 54 + 841 25 -3.340000 -3.790000 28.789000 54 " " R L 2 "ARG " " NE " 7 0 2 1 38.89 841 54 + 842 2 -2.968000 -2.720000 29.488000 54 " " R L 2 "ARG " " CZ " 6 0 2 1 41.76 842 54 + 843 25 -2.294000 -2.850000 30.630000 54 " " R L 2 "ARG " " NH1" 7 0 2 1 43.43 843 54 + 844 31 -3.267000 -1.510000 29.038000 54 " " R L 2 "ARG " " NH2" 7 1 2 1 42.31 844 54 + 845 43 -4.608000 -6.392000 33.113000 54 " " R L 2 "ARG " " H " 1 0 2 1 22.37 845 54 + 846 41 -5.505000 -8.046000 30.886000 54 " " R L 2 "ARG " " HA " 1 0 2 1 24.03 846 54 + 847 41 -3.069000 -7.600000 30.081000 54 " " R L 2 "ARG " " HB3" 1 0 2 1 27.75 847 54 + 848 41 -2.868000 -6.633000 31.458000 54 " " R L 2 "ARG " " HB2" 1 0 2 1 27.75 848 54 + 849 41 -4.555000 -5.051000 30.726000 54 " " R L 2 "ARG " " HG3" 1 0 2 1 37.72 849 54 + 850 41 -5.000000 -6.121000 29.367000 54 " " R L 2 "ARG " " HG2" 1 0 2 1 37.72 850 54 + 851 41 -2.925000 -5.774000 28.264000 54 " " R L 2 "ARG " " HD3" 1 0 2 1 36.8 851 54 + 852 41 -2.126000 -5.224000 29.713000 54 " " R L 2 "ARG " " HD2" 1 0 2 1 36.8 852 54 + 853 43 -3.853000 -3.676000 27.927000 54 " " R L 2 "ARG " " HE " 1 0 2 1 38.89 853 54 + 854 43 -2.018000 -2.029000 31.150000 54 " " R L 2 "ARG " "HH12" 1 0 2 1 43.43 854 54 + 855 43 -2.059000 -3.769000 30.976000 54 " " R L 2 "ARG " "HH11" 1 0 2 1 43.43 855 54 + 856 44 -2.988000 -0.693000 29.562000 54 " " R L 2 "ARG " "HH22" 1 0 2 1 42.31 856 54 + 857 44 -3.774000 -1.405000 28.171000 54 " " R L 2 "ARG " "HH21" 1 0 2 1 42.31 857 54 + 858 25 -4.286000 -10.211000 31.150000 55 " " Y L 2 "TYR " " N " 7 0 0 1 26.15 858 55 + 859 3 -3.596000 -11.485000 31.305000 55 " " Y L 2 "TYR " " CA " 6 0 0 1 27.45 859 55 + 860 2 -2.226000 -11.373000 30.636000 55 " " Y L 2 "TYR " " C " 6 0 0 1 30.28 860 55 + 861 15 -1.994000 -10.479000 29.809000 55 " " Y L 2 "TYR " " O " 8 0 0 1 30.11 861 55 + 862 3 -4.427000 -12.633000 30.702000 55 " " Y L 2 "TYR " " CB " 6 0 0 1 27.61 862 55 + 863 2 -3.871000 -14.027000 30.953000 55 " " Y L 2 "TYR " " CG " 6 0 0 1 25.23 863 55 + 864 2 -3.928000 -14.597000 32.221000 55 " " Y L 2 "TYR " " CD1" 6 0 0 1 27.58 864 55 + 865 2 -3.325000 -14.787000 29.918000 55 " " Y L 2 "TYR " " CD2" 6 0 0 1 31.43 865 55 + 866 2 -3.436000 -15.871000 32.461000 55 " " Y L 2 "TYR " " CE1" 6 0 0 1 28.73 866 55 + 867 2 -2.818000 -16.083000 30.151000 55 " " Y L 2 "TYR " " CE2" 6 0 0 1 28.34 867 55 + 868 2 -2.886000 -16.610000 31.423000 55 " " Y L 2 "TYR " " CZ " 6 0 0 1 28.29 868 55 + 869 16 -2.400000 -17.872000 31.688000 55 " " Y L 2 "TYR " " OH " 8 0 0 1 28.67 869 55 + 870 43 -5.027000 -10.146000 30.467000 55 " " Y L 2 "TYR " " H " 1 0 0 1 26.15 870 55 + 871 41 -3.452000 -11.678000 32.368000 55 " " Y L 2 "TYR " " HA " 1 0 0 1 27.45 871 55 + 872 41 -4.534000 -12.475000 29.629000 55 " " Y L 2 "TYR " " HB3" 1 0 0 1 27.61 872 55 + 873 41 -5.447000 -12.578000 31.082000 55 " " Y L 2 "TYR " " HB2" 1 0 0 1 27.61 873 55 + 874 41 -4.362000 -14.045000 33.042000 55 " " Y L 2 "TYR " " HD1" 1 0 0 1 27.58 874 55 + 875 41 -3.285000 -14.385000 28.916000 55 " " Y L 2 "TYR " " HD2" 1 0 0 1 31.43 875 55 + 876 41 -3.481000 -16.289000 33.456000 55 " " Y L 2 "TYR " " HE1" 1 0 0 1 28.73 876 55 + 877 41 -2.384000 -16.647000 29.339000 55 " " Y L 2 "TYR " " HE2" 1 0 0 1 28.34 877 55 + 878 42 -2.520000 -18.073000 32.619000 55 " " Y L 2 "TYR " " HH " 1 0 0 1 28.67 878 55 + 879 25 -1.312000 -12.267000 31.000000 56 " " T L 2 "THR " " N " 7 0 0 1 32.33 879 56 + 880 3 0.056000 -12.218000 30.480000 56 " " T L 2 "THR " " CA " 6 0 0 1 39.22 880 56 + 881 2 0.129000 -12.344000 28.972000 56 " " T L 2 "THR " " C " 6 0 0 1 37.56 881 56 + 882 15 -0.640000 -13.082000 28.357000 56 " " T L 2 "THR " " O " 8 0 0 1 37.21 882 56 + 883 3 0.942000 -13.292000 31.115000 56 " " T L 2 "THR " " CB " 6 0 0 1 43.58 883 56 + 884 16 0.244000 -14.547000 31.118000 56 " " T L 2 "THR " " OG1" 8 0 0 1 44.93 884 56 + 885 3 1.267000 -12.891000 32.523000 56 " " T L 2 "THR " " CG2" 6 0 0 1 41.91 885 56 + 886 43 -1.555000 -13.002000 31.649000 56 " " T L 2 "THR " " H " 1 0 0 1 32.33 886 56 + 887 41 0.474000 -11.248000 30.748000 56 " " T L 2 "THR " " HA " 1 0 0 1 39.22 887 56 + 888 41 1.864000 -13.389000 30.542000 56 " " T L 2 "THR " " HB " 1 0 0 1 43.58 888 56 + 889 42 0.033000 -14.798000 30.216000 56 " " T L 2 "THR " " HG1" 1 0 0 1 44.93 889 56 + 890 41 1.898000 -13.652000 32.982000 56 " " T L 2 "THR " "HG21" 1 0 0 1 41.91 890 56 + 891 41 1.795000 -11.937000 32.517000 56 " " T L 2 "THR " "HG22" 1 0 0 1 41.91 891 56 + 892 41 0.345000 -12.792000 33.095000 56 " " T L 2 "THR " "HG23" 1 0 0 1 41.91 892 56 + 893 25 1.051000 -11.592000 28.382000 57 " " G L 2 "GLY " " N " 7 0 0 1 41.05 893 57 + 894 3 1.260000 -11.634000 26.947000 57 " " G L 2 "GLY " " CA " 6 0 0 1 40.14 894 57 + 895 2 0.307000 -10.746000 26.178000 57 " " G L 2 "GLY " " C " 6 0 0 1 37.84 895 57 + 896 15 0.571000 -10.440000 25.022000 57 " " G L 2 "GLY " " O " 8 0 0 1 42.24 896 57 + 897 43 1.626000 -10.972000 28.934000 57 " " G L 2 "GLY " " H " 1 0 0 1 41.05 897 57 + 898 41 1.160000 -12.661000 26.597000 57 " " G L 2 "GLY " " HA3" 1 0 0 1 40.14 898 57 + 899 41 2.286000 -11.344000 26.722000 57 " " G L 2 "GLY " " HA2" 1 0 0 1 40.14 899 57 + 900 25 -0.790000 -10.334000 26.822000 58 " " V L 2 "VAL " " N " 7 0 0 1 33.37 900 58 + 901 3 -1.840000 -9.525000 26.186000 58 " " V L 2 "VAL " " CA " 6 0 0 1 31.85 901 58 + 902 2 -1.359000 -8.083000 25.937000 58 " " V L 2 "VAL " " C " 6 0 0 1 28.18 902 58 + 903 15 -0.948000 -7.391000 26.879000 58 " " V L 2 "VAL " " O " 8 0 0 1 27.11 903 58 + 904 3 -3.154000 -9.537000 27.024000 58 " " V L 2 "VAL " " CB " 6 0 0 1 30.95 904 58 + 905 3 -4.218000 -8.608000 26.428000 58 " " V L 2 "VAL " " CG1" 6 0 0 1 31.18 905 58 + 906 3 -3.694000 -10.963000 27.149000 58 " " V L 2 "VAL " " CG2" 6 0 0 1 31 906 58 + 907 43 -0.927000 -10.577000 27.793000 58 " " V L 2 "VAL " " H " 1 0 0 1 33.37 907 58 + 908 41 -2.061000 -9.972000 25.217000 58 " " V L 2 "VAL " " HA " 1 0 0 1 31.85 908 58 + 909 41 -2.917000 -9.178000 28.026000 58 " " V L 2 "VAL " " HB " 1 0 0 1 30.95 909 58 + 910 41 -5.118000 -8.645000 27.041000 58 " " V L 2 "VAL " "HG11" 1 0 0 1 31.18 910 58 + 911 41 -3.837000 -7.587000 26.404000 58 " " V L 2 "VAL " "HG12" 1 0 0 1 31.18 911 58 + 912 41 -4.456000 -8.930000 25.414000 58 " " V L 2 "VAL " "HG13" 1 0 0 1 31.18 912 58 + 913 41 -4.612000 -10.954000 27.737000 58 " " V L 2 "VAL " "HG21" 1 0 0 1 31 913 58 + 914 41 -3.903000 -11.361000 26.156000 58 " " V L 2 "VAL " "HG22" 1 0 0 1 31 914 58 + 915 41 -2.953000 -11.591000 27.643000 58 " " V L 2 "VAL " "HG23" 1 0 0 1 31 915 58 + 916 25 -1.405000 -7.632000 24.667000 59 " " P L 2 "PRO " " N " 7 0 0 1 30.57 916 59 + 917 3 -0.913000 -6.303000 24.294000 59 " " P L 2 "PRO " " CA " 6 0 0 1 32.07 917 59 + 918 2 -1.605000 -5.177000 25.054000 59 " " P L 2 "PRO " " C " 6 0 0 1 31.34 918 59 + 919 15 -2.781000 -5.300000 25.419000 59 " " P L 2 "PRO " " O " 8 0 0 1 28.81 919 59 + 920 3 -1.264000 -6.205000 22.809000 59 " " P L 2 "PRO " " CB " 6 0 0 1 31.49 920 59 + 921 3 -1.344000 -7.604000 22.349000 59 " " P L 2 "PRO " " CG " 6 0 0 1 35.53 921 59 + 922 3 -1.926000 -8.359000 23.497000 59 " " P L 2 "PRO " " CD " 6 0 0 1 29.47 922 59 + 923 41 0.167000 -6.246000 24.433000 59 " " P L 2 "PRO " " HA " 1 0 0 1 32.07 923 59 + 924 41 -0.458000 -5.696000 22.280000 59 " " P L 2 "PRO " " HB3" 1 0 0 1 31.49 924 59 + 925 41 -2.240000 -5.732000 22.699000 59 " " P L 2 "PRO " " HB2" 1 0 0 1 31.49 925 59 + 926 41 -0.340000 -7.975000 22.144000 59 " " P L 2 "PRO " " HG3" 1 0 0 1 35.53 926 59 + 927 41 -2.020000 -7.666000 21.496000 59 " " P L 2 "PRO " " HG2" 1 0 0 1 35.53 927 59 + 928 41 -3.012000 -8.270000 23.473000 59 " " P L 2 "PRO " " HD2" 1 0 0 1 29.47 928 59 + 929 41 -1.529000 -9.374000 23.498000 59 " " P L 2 "PRO " " HD3" 1 0 0 1 29.47 929 59 + 930 25 -0.853000 -4.101000 25.279000 60 " " D L 2 "ASP " " N " 7 0 0 1 26.95 930 60 + 931 3 -1.308000 -2.883000 25.934000 60 " " D L 2 "ASP " " CA " 6 0 0 1 28.99 931 60 + 932 2 -2.546000 -2.244000 25.311000 60 " " D L 2 "ASP " " C " 6 0 0 1 24.55 932 60 + 933 15 -3.285000 -1.529000 25.990000 60 " " D L 2 "ASP " " O " 8 0 0 1 24.13 933 60 + 934 3 -0.171000 -1.853000 25.926000 60 " " D L 2 "ASP " " CB " 6 0 0 1 35.72 934 60 + 935 2 0.840000 -2.078000 27.039000 60 " " D L 2 "ASP " " CG " 6 0 0 1 42.81 935 60 + 936 15 0.605000 -2.931000 27.924000 60 " " D L 2 "ASP " " OD1" 8 0 0 1 43.8 936 60 + 937 18 1.873000 -1.379000 27.033000 60 " " D L 2 "ASP " " OD2" 8 -1 0 1 46.69 937 60 + 938 43 0.114000 -4.091000 24.987000 60 " " D L 2 "ASP " " H " 1 0 0 1 26.95 938 60 + 939 41 -1.538000 -3.124000 26.972000 60 " " D L 2 "ASP " " HA " 1 0 0 1 28.99 939 60 + 940 41 -0.590000 -0.851000 26.014000 60 " " D L 2 "ASP " " HB3" 1 0 0 1 35.72 940 60 + 941 41 0.338000 -1.883000 24.963000 60 " " D L 2 "ASP " " HB2" 1 0 0 1 35.72 941 60 + 942 25 -2.764000 -2.483000 24.018000 61 " " R L 2 "ARG " " N " 7 0 0 1 25.2 942 61 + 943 3 -3.918000 -1.896000 23.338000 61 " " R L 2 "ARG " " CA " 6 0 0 1 24.61 943 61 + 944 2 -5.264000 -2.414000 23.854000 61 " " R L 2 "ARG " " C " 6 0 0 1 24.18 944 61 + 945 15 -6.285000 -1.764000 23.621000 61 " " R L 2 "ARG " " O " 8 0 0 1 22.59 945 61 + 946 3 -3.807000 -2.004000 21.803000 61 " " R L 2 "ARG " " CB " 6 0 0 1 24.81 946 61 + 947 3 -3.966000 -3.394000 21.225000 61 " " R L 2 "ARG " " CG " 6 0 0 1 27.55 947 61 + 948 3 -3.866000 -3.360000 19.699000 61 " " R L 2 "ARG " " CD " 6 0 0 1 25.72 948 61 + 949 25 -3.865000 -4.696000 19.115000 61 " " R L 2 "ARG " " NE " 7 0 0 1 27.54 949 61 + 950 2 -2.812000 -5.508000 19.103000 61 " " R L 2 "ARG " " CZ " 6 0 0 1 31.49 950 61 + 951 25 -1.653000 -5.113000 19.635000 61 " " R L 2 "ARG " " NH1" 7 0 0 1 28 951 61 + 952 31 -2.907000 -6.711000 18.544000 61 " " R L 2 "ARG " " NH2" 7 1 0 1 28.05 952 61 + 953 43 -2.130000 -3.074000 23.500000 61 " " R L 2 "ARG " " H " 1 0 0 1 25.2 953 61 + 954 41 -3.895000 -0.831000 23.569000 61 " " R L 2 "ARG " " HA " 1 0 0 1 24.61 954 61 + 955 41 -2.852000 -1.588000 21.481000 61 " " R L 2 "ARG " " HB3" 1 0 0 1 24.81 955 61 + 956 41 -4.536000 -1.337000 21.342000 61 " " R L 2 "ARG " " HB2" 1 0 0 1 24.81 956 61 + 957 41 -4.935000 -3.800000 21.516000 61 " " R L 2 "ARG " " HG3" 1 0 0 1 27.55 957 61 + 958 41 -3.188000 -4.045000 21.625000 61 " " R L 2 "ARG " " HG2" 1 0 0 1 27.55 958 61 + 959 41 -2.956000 -2.836000 19.407000 61 " " R L 2 "ARG " " HD3" 1 0 0 1 25.72 959 61 + 960 41 -4.701000 -2.788000 19.294000 61 " " R L 2 "ARG " " HD2" 1 0 0 1 25.72 960 61 + 961 43 -4.737000 -4.993000 18.701000 61 " " R L 2 "ARG " " HE " 1 0 0 1 27.54 961 61 + 962 43 -0.855000 -5.732000 19.624000 61 " " R L 2 "ARG " "HH12" 1 0 0 1 28 962 61 + 963 43 -1.574000 -4.195000 20.048000 61 " " R L 2 "ARG " "HH11" 1 0 0 1 28 963 61 + 964 44 -2.107000 -7.328000 18.535000 61 " " R L 2 "ARG " "HH22" 1 0 0 1 28.05 964 61 + 965 44 -3.779000 -7.008000 18.129000 61 " " R L 2 "ARG " "HH21" 1 0 0 1 28.05 965 61 + 966 25 -5.250000 -3.558000 24.560000 62 " " F L 2 "PHE " " N " 7 0 2 1 22.21 966 62 + 967 3 -6.451000 -4.156000 25.145000 62 " " F L 2 "PHE " " CA " 6 0 2 1 22.6 967 62 + 968 2 -6.578000 -3.751000 26.604000 62 " " F L 2 "PHE " " C " 6 0 2 1 25.4 968 62 + 969 15 -5.656000 -3.970000 27.395000 62 " " F L 2 "PHE " " O " 8 0 2 1 24.82 969 62 + 970 3 -6.415000 -5.694000 25.067000 62 " " F L 2 "PHE " " CB " 6 0 2 1 23.69 970 62 + 971 2 -6.336000 -6.240000 23.668000 62 " " F L 2 "PHE " " CG " 6 0 2 1 25.37 971 62 + 972 2 -7.459000 -6.272000 22.854000 62 " " F L 2 "PHE " " CD1" 6 0 2 1 25.54 972 62 + 973 2 -5.138000 -6.745000 23.171000 62 " " F L 2 "PHE " " CD2" 6 0 2 1 27.05 973 62 + 974 2 -7.388000 -6.790000 21.558000 62 " " F L 2 "PHE " " CE1" 6 0 2 1 25.22 974 62 + 975 2 -5.060000 -7.262000 21.869000 62 " " F L 2 "PHE " " CE2" 6 0 2 1 30.19 975 62 + 976 2 -6.198000 -7.283000 21.066000 62 " " F L 2 "PHE " " CZ " 6 0 2 1 23.41 976 62 + 977 43 -4.380000 -4.049000 24.709000 62 " " F L 2 "PHE " " H " 1 0 2 1 22.21 977 62 + 978 41 -7.325000 -3.796000 24.602000 62 " " F L 2 "PHE " " HA " 1 0 2 1 22.6 978 62 + 979 41 -7.295000 -6.102000 25.565000 62 " " F L 2 "PHE " " HB3" 1 0 2 1 23.69 979 62 + 980 41 -5.571000 -6.065000 25.648000 62 " " F L 2 "PHE " " HB2" 1 0 2 1 23.69 980 62 + 981 41 -8.402000 -5.894000 23.220000 62 " " F L 2 "PHE " " HD1" 1 0 2 1 25.54 981 62 + 982 41 -4.253000 -6.742000 23.790000 62 " " F L 2 "PHE " " HD2" 1 0 2 1 27.05 982 62 + 983 41 -8.269000 -6.806000 20.934000 62 " " F L 2 "PHE " " HE1" 1 0 2 1 25.22 983 62 + 984 41 -4.121000 -7.641000 21.494000 62 " " F L 2 "PHE " " HE2" 1 0 2 1 30.19 984 62 + 985 41 -6.152000 -7.682000 20.064000 62 " " F L 2 "PHE " " HZ " 1 0 2 1 23.41 985 62 + 986 25 -7.717000 -3.163000 26.961000 63 " " T L 2 "THR " " N " 7 0 2 1 21.72 986 63 + 987 3 -8.011000 -2.836000 28.358000 63 " " T L 2 "THR " " CA " 6 0 2 1 23.34 987 63 + 988 2 -9.451000 -3.201000 28.708000 63 " " T L 2 "THR " " C " 6 0 2 1 22.5 988 63 + 989 15 -10.301000 -3.340000 27.826000 63 " " T L 2 "THR " " O " 8 0 2 1 24.01 989 63 + 990 3 -7.773000 -1.334000 28.688000 63 " " T L 2 "THR " " CB " 6 0 2 1 26.61 990 63 + 991 16 -8.678000 -0.522000 27.929000 63 " " T L 2 "THR " " OG1" 8 0 2 1 22.64 991 63 + 992 3 -6.338000 -0.896000 28.385000 63 " " T L 2 "THR " " CG2" 6 0 2 1 25.48 992 63 + 993 43 -8.406000 -2.930000 26.260000 63 " " T L 2 "THR " " H " 1 0 2 1 21.72 993 63 + 994 41 -7.350000 -3.429000 28.990000 63 " " T L 2 "THR " " HA " 1 0 2 1 23.34 994 63 + 995 41 -7.969000 -1.175000 29.748000 63 " " T L 2 "THR " " HB " 1 0 2 1 26.61 995 63 + 996 42 -9.582000 -0.757000 28.151000 63 " " T L 2 "THR " " HG1" 1 0 2 1 22.64 996 63 + 997 41 -6.220000 0.159000 28.631000 63 " " T L 2 "THR " "HG21" 1 0 2 1 25.48 997 63 + 998 41 -5.643000 -1.488000 28.981000 63 " " T L 2 "THR " "HG22" 1 0 2 1 25.48 998 63 + 999 41 -6.127000 -1.047000 27.326000 63 " " T L 2 "THR " "HG23" 1 0 2 1 25.48 999 63 + 1000 25 -9.713000 -3.381000 29.997000 64 " " G L 2 "GLY " " N " 7 0 2 1 23.38 1000 64 + 1001 3 -11.077000 -3.524000 30.495000 64 " " G L 2 "GLY " " CA " 6 0 2 1 24.13 1001 64 + 1002 2 -11.296000 -2.592000 31.674000 64 " " G L 2 "GLY " " C " 6 0 2 1 21.51 1002 64 + 1003 15 -10.353000 -2.243000 32.382000 64 " " G L 2 "GLY " " O " 8 0 2 1 20.49 1003 64 + 1004 43 -8.957000 -3.422000 30.665000 64 " " G L 2 "GLY " " H " 1 0 2 1 23.38 1004 64 + 1005 41 -11.242000 -4.554000 30.811000 64 " " G L 2 "GLY " " HA3" 1 0 2 1 24.13 1005 64 + 1006 41 -11.781000 -3.276000 29.701000 64 " " G L 2 "GLY " " HA2" 1 0 2 1 24.13 1006 64 + 1007 25 -12.539000 -2.177000 31.882000 65 " " S L 2 "SER " " N " 7 0 2 1 19.96 1007 65 + 1008 3 -12.895000 -1.380000 33.052000 65 " " S L 2 "SER " " CA " 6 0 2 1 21.15 1008 65 + 1009 2 -14.311000 -1.692000 33.495000 65 " " S L 2 "SER " " C " 6 0 2 1 20.15 1009 65 + 1010 15 -15.072000 -2.347000 32.776000 65 " " S L 2 "SER " " O " 8 0 2 1 22.36 1010 65 + 1011 3 -12.747000 0.124000 32.765000 65 " " S L 2 "SER " " CB " 6 0 2 1 26.77 1011 65 + 1012 16 -13.649000 0.532000 31.752000 65 " " S L 2 "SER " " OG " 8 0 2 1 29.91 1012 65 + 1013 43 -13.267000 -2.411000 31.222000 65 " " S L 2 "SER " " H " 1 0 2 1 19.96 1013 65 + 1014 41 -12.217000 -1.642000 33.864000 65 " " S L 2 "SER " " HA " 1 0 2 1 21.15 1014 65 + 1015 41 -11.726000 0.334000 32.448000 65 " " S L 2 "SER " " HB3" 1 0 2 1 26.77 1015 65 + 1016 41 -12.945000 0.689000 33.676000 65 " " S L 2 "SER " " HB2" 1 0 2 1 26.77 1016 65 + 1017 42 -13.468000 0.043000 30.946000 65 " " S L 2 "SER " " HG " 1 0 2 1 29.91 1017 65 + 1018 25 -14.656000 -1.222000 34.689000 66 " " G L 2 "GLY " " N " 7 0 2 1 26.32 1018 66 + 1019 3 -16.004000 -1.376000 35.213000 66 " " G L 2 "GLY " " CA " 6 0 2 1 23.52 1019 66 + 1020 2 -16.083000 -2.156000 36.507000 66 " " G L 2 "GLY " " C " 6 0 2 1 20.79 1020 66 + 1021 15 -15.174000 -2.905000 36.869000 66 " " G L 2 "GLY " " O " 8 0 2 1 22.02 1021 66 + 1022 43 -13.974000 -0.743000 35.259000 66 " " G L 2 "GLY " " H " 1 0 2 1 26.32 1022 66 + 1023 41 -16.631000 -1.858000 34.462000 66 " " G L 2 "GLY " " HA3" 1 0 2 1 23.52 1023 66 + 1024 41 -16.450000 -0.392000 35.357000 66 " " G L 2 "GLY " " HA2" 1 0 2 1 23.52 1024 66 + 1025 25 -17.200000 -1.980000 37.193000 67 " " Y L 2 "TYR " " N " 7 0 2 1 22.24 1025 67 + 1026 3 -17.471000 -2.659000 38.447000 67 " " Y L 2 "TYR " " CA " 6 0 2 1 25.46 1026 67 + 1027 2 -18.972000 -2.663000 38.617000 67 " " Y L 2 "TYR " " C " 6 0 2 1 27.81 1027 67 + 1028 15 -19.612000 -1.621000 38.441000 67 " " Y L 2 "TYR " " O " 8 0 2 1 30.01 1028 67 + 1029 3 -16.830000 -1.928000 39.634000 67 " " Y L 2 "TYR " " CB " 6 0 2 1 27.21 1029 67 + 1030 2 -17.052000 -2.658000 40.945000 67 " " Y L 2 "TYR " " CG " 6 0 2 1 27.77 1030 67 + 1031 2 -16.103000 -3.558000 41.429000 67 " " Y L 2 "TYR " " CD1" 6 0 2 1 27.37 1031 67 + 1032 2 -18.229000 -2.476000 41.676000 67 " " Y L 2 "TYR " " CD2" 6 0 2 1 26.22 1032 67 + 1033 2 -16.314000 -4.252000 42.616000 67 " " Y L 2 "TYR " " CE1" 6 0 2 1 28.69 1033 67 + 1034 2 -18.452000 -3.166000 42.860000 67 " " Y L 2 "TYR " " CE2" 6 0 2 1 29.32 1034 67 + 1035 2 -17.487000 -4.052000 43.321000 67 " " Y L 2 "TYR " " CZ " 6 0 2 1 29.35 1035 67 + 1036 16 -17.696000 -4.736000 44.491000 67 " " Y L 2 "TYR " " OH " 8 0 2 1 31.95 1036 67 + 1037 43 -17.910000 -1.350000 36.848000 67 " " Y L 2 "TYR " " H " 1 0 2 1 22.24 1037 67 + 1038 41 -17.101000 -3.683000 38.400000 67 " " Y L 2 "TYR " " HA " 1 0 2 1 25.46 1038 67 + 1039 41 -17.242000 -0.921000 39.705000 67 " " Y L 2 "TYR " " HB3" 1 0 2 1 27.21 1039 67 + 1040 41 -15.760000 -1.818000 39.457000 67 " " Y L 2 "TYR " " HB2" 1 0 2 1 27.21 1040 67 + 1041 41 -15.188000 -3.725000 40.880000 67 " " Y L 2 "TYR " " HD1" 1 0 2 1 27.37 1041 67 + 1042 41 -18.984000 -1.789000 41.322000 67 " " Y L 2 "TYR " " HD2" 1 0 2 1 26.22 1042 67 + 1043 41 -15.565000 -4.940000 42.980000 67 " " Y L 2 "TYR " " HE1" 1 0 2 1 28.69 1043 67 + 1044 41 -19.368000 -3.011000 43.411000 67 " " Y L 2 "TYR " " HE2" 1 0 2 1 29.32 1044 67 + 1045 42 -16.941000 -5.301000 44.671000 67 " " Y L 2 "TYR " " HH " 1 0 2 1 31.95 1045 67 + 1046 25 -19.528000 -3.829000 38.935000 68 " " G L 2 "GLY " " N " 7 0 0 1 21.09 1046 68 + 1047 3 -20.930000 -3.943000 39.329000 68 " " G L 2 "GLY " " CA " 6 0 0 1 21.64 1047 68 + 1048 2 -21.769000 -4.518000 38.211000 68 " " G L 2 "GLY " " C " 6 0 0 1 24.97 1048 68 + 1049 15 -21.841000 -5.731000 38.050000 68 " " G L 2 "GLY " " O " 8 0 0 1 23.02 1049 68 + 1050 43 -18.977000 -4.675000 38.909000 68 " " G L 2 "GLY " " H " 1 0 0 1 21.09 1050 68 + 1051 41 -21.312000 -2.959000 39.600000 68 " " G L 2 "GLY " " HA3" 1 0 0 1 21.64 1051 68 + 1052 41 -21.009000 -4.583000 40.208000 68 " " G L 2 "GLY " " HA2" 1 0 0 1 21.64 1052 68 + 1053 25 -22.391000 -3.639000 37.422000 69 " " T L 2 "THR " " N " 7 0 0 1 24.22 1053 69 + 1054 3 -23.201000 -4.066000 36.282000 69 " " T L 2 "THR " " CA " 6 0 0 1 23.38 1054 69 + 1055 2 -22.655000 -3.606000 34.920000 69 " " T L 2 "THR " " C " 6 0 0 1 25.94 1055 69 + 1056 15 -22.911000 -4.254000 33.907000 69 " " T L 2 "THR " " O " 8 0 0 1 26.95 1056 69 + 1057 3 -24.665000 -3.584000 36.409000 69 " " T L 2 "THR " " CB " 6 0 0 1 24.59 1057 69 + 1058 16 -24.683000 -2.160000 36.499000 69 " " T L 2 "THR " " OG1" 8 0 0 1 23.62 1058 69 + 1059 3 -25.337000 -4.181000 37.650000 69 " " T L 2 "THR " " CG2" 6 0 0 1 27.98 1059 69 + 1060 43 -22.309000 -2.649000 37.605000 69 " " T L 2 "THR " " H " 1 0 0 1 24.22 1060 69 + 1061 41 -23.214000 -5.156000 36.279000 69 " " T L 2 "THR " " HA " 1 0 0 1 23.38 1061 69 + 1062 41 -25.219000 -3.891000 35.522000 69 " " T L 2 "THR " " HB " 1 0 0 1 24.59 1062 69 + 1063 42 -24.507000 -1.782000 35.634000 69 " " T L 2 "THR " " HG1" 1 0 0 1 23.62 1063 69 + 1064 41 -26.365000 -3.825000 37.714000 69 " " T L 2 "THR " "HG21" 1 0 0 1 27.98 1064 69 + 1065 41 -25.334000 -5.269000 37.578000 69 " " T L 2 "THR " "HG22" 1 0 0 1 27.98 1065 69 + 1066 41 -24.791000 -3.875000 38.542000 69 " " T L 2 "THR " "HG23" 1 0 0 1 27.98 1066 69 + 1067 25 -21.910000 -2.500000 34.897000 70 " " D L 2 "ASP " " N " 7 0 2 1 22.84 1067 70 + 1068 3 -21.477000 -1.897000 33.623000 70 " " D L 2 "ASP " " CA " 6 0 2 1 25.77 1068 70 + 1069 2 -20.000000 -2.097000 33.351000 70 " " D L 2 "ASP " " C " 6 0 2 1 23.67 1069 70 + 1070 15 -19.161000 -1.650000 34.125000 70 " " D L 2 "ASP " " O " 8 0 2 1 26.46 1070 70 + 1071 3 -21.773000 -0.391000 33.598000 70 " " D L 2 "ASP " " CB " 6 0 2 1 28.59 1071 70 + 1072 2 -23.252000 -0.072000 33.691000 70 " " D L 2 "ASP " " CG " 6 0 2 1 35.65 1072 70 + 1073 15 -24.094000 -0.994000 33.612000 70 " " D L 2 "ASP " " OD1" 8 0 2 1 34.92 1073 70 + 1074 18 -23.566000 1.128000 33.839000 70 " " D L 2 "ASP " " OD2" 8 -1 2 1 40.19 1074 70 + 1075 43 -21.632000 -2.060000 35.763000 70 " " D L 2 "ASP " " H " 1 0 2 1 22.84 1075 70 + 1076 41 -22.038000 -2.367000 32.816000 70 " " D L 2 "ASP " " HA " 1 0 2 1 25.77 1076 70 + 1077 41 -21.366000 0.043000 32.685000 70 " " D L 2 "ASP " " HB3" 1 0 2 1 28.59 1077 70 + 1078 41 -21.246000 0.095000 34.419000 70 " " D L 2 "ASP " " HB2" 1 0 2 1 28.59 1078 70 + 1079 25 -19.692000 -2.741000 32.230000 71 " " F L 2 "PHE " " N " 7 0 2 1 21.59 1079 71 + 1080 3 -18.313000 -3.112000 31.901000 71 " " F L 2 "PHE " " CA " 6 0 2 1 23.35 1080 71 + 1081 2 -17.984000 -2.735000 30.466000 71 " " F L 2 "PHE " " C " 6 0 2 1 24.48 1081 71 + 1082 15 -18.839000 -2.815000 29.576000 71 " " F L 2 "PHE " " O " 8 0 2 1 22.97 1082 71 + 1083 3 -18.066000 -4.610000 32.142000 71 " " F L 2 "PHE " " CB " 6 0 2 1 19.61 1083 71 + 1084 2 -18.331000 -5.044000 33.570000 71 " " F L 2 "PHE " " CG " 6 0 2 1 20.92 1084 71 + 1085 2 -17.335000 -4.954000 34.544000 71 " " F L 2 "PHE " " CD1" 6 0 2 1 21.65 1085 71 + 1086 2 -19.588000 -5.515000 33.938000 71 " " F L 2 "PHE " " CD2" 6 0 2 1 19.52 1086 71 + 1087 2 -17.579000 -5.340000 35.858000 71 " " F L 2 "PHE " " CE1" 6 0 2 1 18.82 1087 71 + 1088 2 -19.847000 -5.908000 35.248000 71 " " F L 2 "PHE " " CE2" 6 0 2 1 17.75 1088 71 + 1089 2 -18.846000 -5.811000 36.216000 71 " " F L 2 "PHE " " CZ " 6 0 2 1 16.39 1089 71 + 1090 43 -20.419000 -2.990000 31.574000 71 " " F L 2 "PHE " " H " 1 0 2 1 21.59 1090 71 + 1091 41 -17.648000 -2.551000 32.557000 71 " " F L 2 "PHE " " HA " 1 0 2 1 23.35 1091 71 + 1092 41 -17.038000 -4.855000 31.874000 71 " " F L 2 "PHE " " HB3" 1 0 2 1 19.61 1092 71 + 1093 41 -18.690000 -5.193000 31.465000 71 " " F L 2 "PHE " " HB2" 1 0 2 1 19.61 1093 71 + 1094 41 -16.356000 -4.580000 34.282000 71 " " F L 2 "PHE " " HD1" 1 0 2 1 21.65 1094 71 + 1095 41 -20.377000 -5.579000 33.203000 71 " " F L 2 "PHE " " HD2" 1 0 2 1 19.52 1095 71 + 1096 41 -16.792000 -5.275000 36.595000 71 " " F L 2 "PHE " " HE1" 1 0 2 1 18.82 1096 71 + 1097 41 -20.822000 -6.288000 35.515000 71 " " F L 2 "PHE " " HE2" 1 0 2 1 17.75 1097 71 + 1098 41 -19.047000 -6.098000 37.238000 71 " " F L 2 "PHE " " HZ " 1 0 2 1 16.39 1098 71 + 1099 25 -16.742000 -2.313000 30.264000 72 " " T L 2 "THR " " N " 7 0 2 1 22.53 1099 72 + 1100 3 -16.285000 -1.822000 28.972000 72 " " T L 2 "THR " " CA " 6 0 2 1 21.99 1100 72 + 1101 2 -14.978000 -2.503000 28.604000 72 " " T L 2 "THR " " C " 6 0 2 1 23.77 1101 72 + 1102 15 -14.057000 -2.589000 29.424000 72 " " T L 2 "THR " " O " 8 0 2 1 25.2 1102 72 + 1103 3 -16.088000 -0.296000 29.006000 72 " " T L 2 "THR " " CB " 6 0 2 1 23.88 1103 72 + 1104 16 -17.295000 0.327000 29.461000 72 " " T L 2 "THR " " OG1" 8 0 2 1 24.52 1104 72 + 1105 3 -15.763000 0.247000 27.616000 72 " " T L 2 "THR " " CG2" 6 0 2 1 27.08 1105 72 + 1106 43 -16.075000 -2.325000 31.022000 72 " " T L 2 "THR " " H " 1 0 2 1 22.53 1106 72 + 1107 41 -17.034000 -2.064000 28.218000 72 " " T L 2 "THR " " HA " 1 0 2 1 21.99 1107 72 + 1108 41 -15.275000 -0.051000 29.689000 72 " " T L 2 "THR " " HB " 1 0 2 1 23.88 1108 72 + 1109 42 -17.506000 0.011000 30.342000 72 " " T L 2 "THR " " HG1" 1 0 2 1 24.52 1109 72 + 1110 41 -15.629000 1.327000 27.670000 72 " " T L 2 "THR " "HG21" 1 0 2 1 27.08 1110 72 + 1111 41 -14.846000 -0.215000 27.250000 72 " " T L 2 "THR " "HG22" 1 0 2 1 27.08 1111 72 + 1112 41 -16.582000 0.016000 26.935000 72 " " T L 2 "THR " "HG23" 1 0 2 1 27.08 1112 72 + 1113 25 -14.920000 -2.991000 27.369000 73 " " F L 2 "PHE " " N " 7 0 2 1 21.51 1113 73 + 1114 3 -13.707000 -3.577000 26.803000 73 " " F L 2 "PHE " " CA " 6 0 2 1 20.02 1114 73 + 1115 2 -13.301000 -2.680000 25.647000 73 " " F L 2 "PHE " " C " 6 0 2 1 22.78 1115 73 + 1116 15 -14.127000 -2.370000 24.785000 73 " " F L 2 "PHE " " O " 8 0 2 1 22.62 1116 73 + 1117 3 -13.995000 -4.998000 26.300000 73 " " F L 2 "PHE " " CB " 6 0 2 1 21.22 1117 73 + 1118 2 -12.851000 -5.627000 25.545000 73 " " F L 2 "PHE " " CG " 6 0 2 1 19.76 1118 73 + 1119 2 -11.818000 -6.274000 26.231000 73 " " F L 2 "PHE " " CD1" 6 0 2 1 21.92 1119 73 + 1120 2 -12.814000 -5.583000 24.157000 73 " " F L 2 "PHE " " CD2" 6 0 2 1 20.48 1120 73 + 1121 2 -10.757000 -6.856000 25.546000 73 " " F L 2 "PHE " " CE1" 6 0 2 1 23.92 1121 73 + 1122 2 -11.749000 -6.158000 23.454000 73 " " F L 2 "PHE " " CE2" 6 0 2 1 24.96 1122 73 + 1123 2 -10.719000 -6.793000 24.151000 73 " " F L 2 "PHE " " CZ " 6 0 2 1 22.99 1123 73 + 1124 43 -15.738000 -2.966000 26.777000 73 " " F L 2 "PHE " " H " 1 0 2 1 21.51 1124 73 + 1125 41 -12.917000 -3.599000 27.554000 73 " " F L 2 "PHE " " HA " 1 0 2 1 20.02 1125 73 + 1126 41 -14.882000 -4.984000 25.666000 73 " " F L 2 "PHE " " HB3" 1 0 2 1 21.22 1126 73 + 1127 41 -14.263000 -5.633000 27.145000 73 " " F L 2 "PHE " " HB2" 1 0 2 1 21.22 1127 73 + 1128 41 -11.836000 -6.327000 27.310000 73 " " F L 2 "PHE " " HD1" 1 0 2 1 21.92 1128 73 + 1129 41 -13.612000 -5.102000 23.611000 73 " " F L 2 "PHE " " HD2" 1 0 2 1 20.48 1129 73 + 1130 41 -9.969000 -7.353000 26.092000 73 " " F L 2 "PHE " " HE1" 1 0 2 1 23.92 1130 73 + 1131 41 -11.725000 -6.110000 22.375000 73 " " F L 2 "PHE " " HE2" 1 0 2 1 24.96 1131 73 + 1132 41 -9.894000 -7.235000 23.613000 73 " " F L 2 "PHE " " HZ " 1 0 2 1 22.99 1132 73 + 1133 25 -12.032000 -2.279000 25.627000 74 " " T L 2 "THR " " N " 7 0 2 1 22.56 1133 74 + 1134 3 -11.528000 -1.336000 24.637000 74 " " T L 2 "THR " " CA " 6 0 2 1 24.07 1134 74 + 1135 2 -10.275000 -1.863000 23.916000 74 " " T L 2 "THR " " C " 6 0 2 1 25.43 1135 74 + 1136 15 -9.359000 -2.392000 24.539000 74 " " T L 2 "THR " " O " 8 0 2 1 23.89 1136 74 + 1137 3 -11.203000 0.039000 25.308000 74 " " T L 2 "THR " " CB " 6 0 2 1 24.7 1137 74 + 1138 16 -12.374000 0.560000 25.965000 74 " " T L 2 "THR " " OG1" 8 0 2 1 25.09 1138 74 + 1139 3 -10.713000 1.047000 24.297000 74 " " T L 2 "THR " " CG2" 6 0 2 1 24.43 1139 74 + 1140 43 -11.381000 -2.630000 26.314000 74 " " T L 2 "THR " " H " 1 0 2 1 22.56 1140 74 + 1141 41 -12.307000 -1.176000 23.892000 74 " " T L 2 "THR " " HA " 1 0 2 1 24.07 1141 74 + 1142 41 -10.423000 -0.113000 26.054000 74 " " T L 2 "THR " " HB " 1 0 2 1 24.7 1142 74 + 1143 42 -12.665000 -0.058000 26.640000 74 " " T L 2 "THR " " HG1" 1 0 2 1 25.09 1143 74 + 1144 41 -10.497000 1.990000 24.799000 74 " " T L 2 "THR " "HG21" 1 0 2 1 24.43 1144 74 + 1145 41 -9.806000 0.674000 23.821000 74 " " T L 2 "THR " "HG22" 1 0 2 1 24.43 1145 74 + 1146 41 -11.481000 1.206000 23.540000 74 " " T L 2 "THR " "HG23" 1 0 2 1 24.43 1146 74 + 1147 25 -10.245000 -1.716000 22.598000 75 " " I L 2 "ILE " " N " 7 0 2 1 23.71 1147 75 + 1148 3 -8.999000 -1.854000 21.860000 75 " " I L 2 "ILE " " CA " 6 0 2 1 22.33 1148 75 + 1149 2 -8.652000 -0.436000 21.393000 75 " " I L 2 "ILE " " C " 6 0 2 1 20.78 1149 75 + 1150 15 -9.394000 0.163000 20.618000 75 " " I L 2 "ILE " " O " 8 0 2 1 22.46 1150 75 + 1151 3 -9.095000 -2.827000 20.651000 75 " " I L 2 "ILE " " CB " 6 0 2 1 21.28 1151 75 + 1152 3 -9.874000 -4.113000 21.008000 75 " " I L 2 "ILE " " CG1" 6 0 2 1 21.76 1152 75 + 1153 3 -7.689000 -3.162000 20.156000 75 " " I L 2 "ILE " " CG2" 6 0 2 1 21.92 1153 75 + 1154 3 -10.165000 -5.037000 19.792000 75 " " I L 2 "ILE " " CD1" 6 0 2 1 23.06 1154 75 + 1155 43 -11.094000 -1.505000 22.094000 75 " " I L 2 "ILE " " H " 1 0 2 1 23.71 1155 75 + 1156 41 -8.221000 -2.205000 22.538000 75 " " I L 2 "ILE " " HA " 1 0 2 1 22.33 1156 75 + 1157 41 -9.627000 -2.319000 19.847000 75 " " I L 2 "ILE " " HB " 1 0 2 1 21.28 1157 75 + 1158 41 -10.814000 -3.844000 21.490000 75 " " I L 2 "ILE " "HG13" 1 0 2 1 21.76 1158 75 + 1159 41 -9.321000 -4.672000 21.763000 75 " " I L 2 "ILE " "HG12" 1 0 2 1 21.76 1159 75 + 1160 41 -7.755000 -3.844000 19.308000 75 " " I L 2 "ILE " "HG21" 1 0 2 1 21.92 1160 75 + 1161 41 -7.184000 -2.247000 19.847000 75 " " I L 2 "ILE " "HG22" 1 0 2 1 21.92 1161 75 + 1162 41 -7.124000 -3.635000 20.959000 75 " " I L 2 "ILE " "HG23" 1 0 2 1 21.92 1162 75 + 1163 41 -10.714000 -5.917000 20.127000 75 " " I L 2 "ILE " "HD11" 1 0 2 1 23.06 1163 75 + 1164 41 -10.761000 -4.495000 19.058000 75 " " I L 2 "ILE " "HD12" 1 0 2 1 23.06 1164 75 + 1165 41 -9.224000 -5.348000 19.338000 75 " " I L 2 "ILE " "HD13" 1 0 2 1 23.06 1165 75 + 1166 25 -7.544000 0.105000 21.893000 76 " " S L 2 "SER " " N " 7 0 0 1 22.78 1166 76 + 1167 3 -7.211000 1.520000 21.682000 76 " " S L 2 "SER " " CA " 6 0 0 1 24.91 1167 76 + 1168 2 -6.943000 1.844000 20.216000 76 " " S L 2 "SER " " C " 6 0 0 1 26.64 1168 76 + 1169 15 -7.461000 2.835000 19.679000 76 " " S L 2 "SER " " O " 8 0 0 1 27.37 1169 76 + 1170 3 -6.019000 1.923000 22.549000 76 " " S L 2 "SER " " CB " 6 0 0 1 26.92 1170 76 + 1171 16 -4.903000 1.097000 22.268000 76 " " S L 2 "SER " " OG " 8 0 0 1 27.84 1171 76 + 1172 43 -6.906000 -0.461000 22.434000 76 " " S L 2 "SER " " H " 1 0 0 1 22.78 1172 76 + 1173 41 -8.068000 2.113000 22.001000 76 " " S L 2 "SER " " HA " 1 0 0 1 24.91 1173 76 + 1174 41 -6.286000 1.826000 23.601000 76 " " S L 2 "SER " " HB3" 1 0 0 1 26.92 1174 76 + 1175 41 -5.760000 2.963000 22.350000 76 " " S L 2 "SER " " HB2" 1 0 0 1 26.92 1175 76 + 1176 42 -4.162000 1.361000 22.819000 76 " " S L 2 "SER " " HG " 1 0 0 1 27.84 1176 76 + 1177 25 -6.127000 1.006000 19.580000 77 " " T L 2 "THR " " N " 7 0 0 1 26.14 1177 77 + 1178 3 -5.816000 1.118000 18.161000 77 " " T L 2 "THR " " CA " 6 0 0 1 28.54 1178 77 + 1179 2 -5.895000 -0.277000 17.580000 77 " " T L 2 "THR " " C " 6 0 0 1 24.35 1179 77 + 1180 15 -4.973000 -1.073000 17.750000 77 " " T L 2 "THR " " O " 8 0 0 1 24.08 1180 77 + 1181 3 -4.387000 1.693000 17.914000 77 " " T L 2 "THR " " CB " 6 0 0 1 31.83 1181 77 + 1182 16 -3.411000 0.868000 18.574000 77 " " T L 2 "THR " " OG1" 8 0 0 1 32.67 1182 77 + 1183 3 -4.276000 3.102000 18.436000 77 " " T L 2 "THR " " CG2" 6 0 0 1 31.09 1183 77 + 1184 43 -5.690000 0.247000 20.083000 77 " " T L 2 "THR " " H " 1 0 0 1 26.14 1184 77 + 1185 41 -6.554000 1.757000 17.676000 77 " " T L 2 "THR " " HA " 1 0 0 1 28.54 1185 77 + 1186 41 -4.185000 1.694000 16.843000 77 " " T L 2 "THR " " HB " 1 0 0 1 31.83 1186 77 + 1187 42 -3.660000 -0.055000 18.486000 77 " " T L 2 "THR " " HG1" 1 0 0 1 32.67 1187 77 + 1188 41 -3.270000 3.480000 18.252000 77 " " T L 2 "THR " "HG21" 1 0 0 1 31.09 1188 77 + 1189 41 -5.001000 3.737000 17.927000 77 " " T L 2 "THR " "HG22" 1 0 0 1 31.09 1189 77 + 1190 41 -4.476000 3.110000 19.507000 77 " " T L 2 "THR " "HG23" 1 0 0 1 31.09 1190 77 + 1191 25 -7.003000 -0.585000 16.910000 78 " " V L 2 "VAL " " N " 7 0 0 1 25.11 1191 78 + 1192 3 -7.232000 -1.953000 16.422000 78 " " V L 2 "VAL " " CA " 6 0 0 1 24.03 1192 78 + 1193 2 -6.254000 -2.315000 15.293000 78 " " V L 2 "VAL " " C " 6 0 0 1 24.01 1193 78 + 1194 15 -5.901000 -1.479000 14.455000 78 " " V L 2 "VAL " " O " 8 0 0 1 24.27 1194 78 + 1195 3 -8.719000 -2.198000 16.029000 78 " " V L 2 "VAL " " CB " 6 0 0 1 24.17 1195 78 + 1196 3 -9.046000 -1.526000 14.733000 78 " " V L 2 "VAL " " CG1" 6 0 0 1 26.25 1196 78 + 1197 3 -9.035000 -3.705000 15.939000 78 " " V L 2 "VAL " " CG2" 6 0 0 1 26.31 1197 78 + 1198 43 -7.699000 0.125000 16.731000 78 " " V L 2 "VAL " " H " 1 0 0 1 25.11 1198 78 + 1199 41 -7.013000 -2.623000 17.253000 78 " " V L 2 "VAL " " HA " 1 0 0 1 24.03 1199 78 + 1200 41 -9.351000 -1.765000 16.805000 78 " " V L 2 "VAL " " HB " 1 0 0 1 24.17 1200 78 + 1201 41 -10.090000 -1.712000 14.480000 78 " " V L 2 "VAL " "HG11" 1 0 0 1 26.25 1201 78 + 1202 41 -8.881000 -0.453000 14.828000 78 " " V L 2 "VAL " "HG12" 1 0 0 1 26.25 1202 78 + 1203 41 -8.406000 -1.923000 13.945000 78 " " V L 2 "VAL " "HG13" 1 0 0 1 26.25 1203 78 + 1204 41 -10.081000 -3.842000 15.663000 78 " " V L 2 "VAL " "HG21" 1 0 0 1 26.31 1204 78 + 1205 41 -8.397000 -4.166000 15.185000 78 " " V L 2 "VAL " "HG22" 1 0 0 1 26.31 1205 78 + 1206 41 -8.851000 -4.174000 16.906000 78 " " V L 2 "VAL " "HG23" 1 0 0 1 26.31 1206 78 + 1207 25 -5.810000 -3.570000 15.308000 79 " " Q L 2 "GLN " " N " 7 0 0 1 23.13 1207 79 + 1208 3 -4.868000 -4.092000 14.325000 79 " " Q L 2 "GLN " " CA " 6 0 0 0.5 22.17 1208 79 + 1209 2 -5.572000 -5.139000 13.472000 79 " " Q L 2 "GLN " " C " 6 0 0 1 21.37 1209 79 + 1210 15 -6.585000 -5.692000 13.888000 79 " " Q L 2 "GLN " " O " 8 0 0 1 20.14 1210 79 + 1211 3 -3.657000 -4.718000 15.031000 79 " " Q L 2 "GLN " " CB " 6 0 0 0.5 21.64 1211 79 + 1212 3 -2.845000 -3.743000 15.899000 79 " " Q L 2 "GLN " " CG " 6 0 0 0.5 24.2 1212 79 + 1213 2 -2.369000 -2.513000 15.140000 79 " " Q L 2 "GLN " " CD " 6 0 0 0.5 25.7 1213 79 + 1214 15 -1.783000 -2.616000 14.059000 79 " " Q L 2 "GLN " " OE1" 8 0 0 0.5 28.98 1214 79 + 1215 25 -2.621000 -1.337000 15.709000 79 " " Q L 2 "GLN " " NE2" 7 0 0 0.5 24.12 1215 79 + 1216 43 -6.126000 -4.209000 16.024000 79 " " Q L 2 "GLN " " H " 1 0 0 1 23.13 1216 79 + 1217 41 -4.529000 -3.277000 13.685000 79 " " Q L 2 "GLN " " HA " 1 0 0 1 22.17 1217 79 + 1218 41 -3.001000 -5.172000 14.288000 79 " " Q L 2 "GLN " " HB3" 1 0 0 1 21.64 1218 79 + 1219 41 -3.990000 -5.556000 15.644000 79 " " Q L 2 "GLN " " HB2" 1 0 0 1 21.64 1219 79 + 1220 41 -1.985000 -4.264000 16.320000 79 " " Q L 2 "GLN " " HG3" 1 0 0 1 24.2 1220 79 + 1221 41 -3.447000 -3.431000 16.753000 79 " " Q L 2 "GLN " " HG2" 1 0 0 1 24.2 1221 79 + 1222 43 -2.330000 -0.483000 15.254000 79 " " Q L 2 "GLN " "HE22" 1 0 0 1 24.12 1222 79 + 1223 43 -3.103000 -1.298000 16.596000 79 " " Q L 2 "GLN " "HE21" 1 0 0 1 24.12 1223 79 + 1224 25 -5.029000 -5.412000 12.291000 80 " " A L 2 "ALA " " N " 7 0 0 1 22.46 1224 80 + 1225 3 -5.632000 -6.395000 11.375000 80 " " A L 2 "ALA " " CA " 6 0 0 1 20.8 1225 80 + 1226 2 -5.862000 -7.754000 12.046000 80 " " A L 2 "ALA " " C " 6 0 0 1 20.87 1226 80 + 1227 15 -6.875000 -8.413000 11.802000 80 " " A L 2 "ALA " " O " 8 0 0 1 20.17 1227 80 + 1228 3 -4.786000 -6.540000 10.129000 80 " " A L 2 "ALA " " CB " 6 0 0 1 21.84 1228 80 + 1229 43 -4.183000 -4.941000 12.003000 80 " " A L 2 "ALA " " H " 1 0 0 1 22.46 1229 80 + 1230 41 -6.605000 -6.009000 11.070000 80 " " A L 2 "ALA " " HA " 1 0 0 1 20.8 1230 80 + 1231 41 -5.244000 -7.270000 9.461000 80 " " A L 2 "ALA " " HB1" 1 0 0 1 21.84 1231 80 + 1232 41 -4.717000 -5.578000 9.622000 80 " " A L 2 "ALA " " HB2" 1 0 0 1 21.84 1232 80 + 1233 41 -3.787000 -6.877000 10.405000 80 " " A L 2 "ALA " " HB3" 1 0 0 1 21.84 1233 80 + 1234 25 -4.948000 -8.155000 12.927000 81 " " E L 2 "GLU " " N " 7 0 0 1 18.53 1234 81 + 1235 3 -5.047000 -9.461000 13.567000 81 " " E L 2 "GLU " " CA " 6 0 0 1 19.4 1235 81 + 1236 2 -6.080000 -9.556000 14.673000 81 " " E L 2 "GLU " " C " 6 0 0 1 20.32 1236 81 + 1237 15 -6.323000 -10.651000 15.184000 81 " " E L 2 "GLU " " O " 8 0 0 1 21.91 1237 81 + 1238 3 -3.693000 -9.947000 14.079000 81 " " E L 2 "GLU " " CB " 6 0 0 1 25.19 1238 81 + 1239 3 -3.069000 -9.045000 15.119000 81 " " E L 2 "GLU " " CG " 6 0 0 1 30.09 1239 81 + 1240 2 -2.085000 -8.040000 14.526000 81 " " E L 2 "GLU " " CD " 6 0 0 1 35.43 1240 81 + 1241 15 -2.281000 -7.538000 13.374000 81 " " E L 2 "GLU " " OE1" 8 0 0 1 31.34 1241 81 + 1242 18 -1.098000 -7.747000 15.238000 81 " " E L 2 "GLU " " OE2" 8 -1 0 1 35.48 1242 81 + 1243 43 -4.172000 -7.551000 13.160000 81 " " E L 2 "GLU " " H " 1 0 0 1 18.53 1243 81 + 1244 41 -5.356000 -10.163000 12.793000 81 " " E L 2 "GLU " " HA " 1 0 0 1 19.4 1244 81 + 1245 41 -3.008000 -10.058000 13.239000 81 " " E L 2 "GLU " " HB3" 1 0 0 1 25.19 1245 81 + 1246 41 -3.801000 -10.951000 14.489000 81 " " E L 2 "GLU " " HB2" 1 0 0 1 25.19 1246 81 + 1247 41 -2.559000 -9.653000 15.867000 81 " " E L 2 "GLU " " HG3" 1 0 0 1 30.09 1247 81 + 1248 41 -3.855000 -8.511000 15.653000 81 " " E L 2 "GLU " " HG2" 1 0 0 1 30.09 1248 81 + 1249 25 -6.677000 -8.421000 15.049000 82 " " D L 2 "ASP " " N " 7 0 0 1 18.02 1249 82 + 1250 3 -7.664000 -8.409000 16.114000 82 " " D L 2 "ASP " " CA " 6 0 0 1 19.68 1250 82 + 1251 2 -9.070000 -8.799000 15.645000 82 " " D L 2 "ASP " " C " 6 0 0 1 21.15 1251 82 + 1252 15 -10.000000 -8.841000 16.455000 82 " " D L 2 "ASP " " O " 8 0 0 1 20.25 1252 82 + 1253 3 -7.707000 -7.048000 16.833000 82 " " D L 2 "ASP " " CB " 6 0 0 1 22.29 1253 82 + 1254 2 -6.359000 -6.625000 17.407000 82 " " D L 2 "ASP " " CG " 6 0 0 1 24.44 1254 82 + 1255 15 -5.523000 -7.491000 17.762000 82 " " D L 2 "ASP " " OD1" 8 0 0 1 24.48 1255 82 + 1256 18 -6.140000 -5.398000 17.505000 82 " " D L 2 "ASP " " OD2" 8 -1 0 1 22.96 1256 82 + 1257 43 -6.444000 -7.552000 14.590000 82 " " D L 2 "ASP " " H " 1 0 0 1 18.02 1257 82 + 1258 41 -7.353000 -9.151000 16.849000 82 " " D L 2 "ASP " " HA " 1 0 0 1 19.68 1258 82 + 1259 41 -8.446000 -7.085000 17.634000 82 " " D L 2 "ASP " " HB3" 1 0 0 1 22.29 1259 82 + 1260 41 -8.061000 -6.284000 16.141000 82 " " D L 2 "ASP " " HB2" 1 0 0 1 22.29 1260 82 + 1261 25 -9.239000 -9.102000 14.359000 83 " " L L 2 "LEU " " N " 7 0 0 1 18.84 1261 83 + 1262 3 -10.537000 -9.611000 13.914000 83 " " L L 2 "LEU " " CA " 6 0 0 1 20.93 1262 83 + 1263 2 -10.883000 -10.891000 14.688000 83 " " L L 2 "LEU " " C " 6 0 0 1 20.64 1263 83 + 1264 15 -10.064000 -11.829000 14.771000 83 " " L L 2 "LEU " " O " 8 0 0 1 19.77 1264 83 + 1265 3 -10.607000 -9.780000 12.391000 83 " " L L 2 "LEU " " CB " 6 0 0 1 27.51 1265 83 + 1266 3 -9.961000 -10.915000 11.615000 83 " " L L 2 "LEU " " CG " 6 0 0 1 29.71 1266 83 + 1267 3 -10.916000 -12.073000 11.493000 83 " " L L 2 "LEU " " CD1" 6 0 0 1 33.88 1267 83 + 1268 3 -9.628000 -10.428000 10.231000 83 " " L L 2 "LEU " " CD2" 6 0 0 1 30.34 1268 83 + 1269 43 -8.477000 -8.979000 13.707000 83 " " L L 2 "LEU " " H " 1 0 0 1 18.84 1269 83 + 1270 41 -11.282000 -8.863000 14.186000 83 " " L L 2 "LEU " " HA " 1 0 0 1 20.93 1270 83 + 1271 41 -10.317000 -8.837000 11.927000 83 " " L L 2 "LEU " " HB3" 1 0 0 1 27.51 1271 83 + 1272 41 -11.650000 -9.704000 12.084000 83 " " L L 2 "LEU " " HB2" 1 0 0 1 27.51 1272 83 + 1273 41 -9.052000 -11.238000 12.122000 83 " " L L 2 "LEU " " HG " 1 0 0 1 29.71 1273 83 + 1274 41 -10.441000 -12.879000 10.935000 83 " " L L 2 "LEU " "HD11" 1 0 0 1 33.88 1274 83 + 1275 41 -11.185000 -12.429000 12.487000 83 " " L L 2 "LEU " "HD12" 1 0 0 1 33.88 1275 83 + 1276 41 -11.815000 -11.750000 10.968000 83 " " L L 2 "LEU " "HD13" 1 0 0 1 33.88 1276 83 + 1277 41 -9.163000 -11.234000 9.664000 83 " " L L 2 "LEU " "HD21" 1 0 0 1 30.34 1277 83 + 1278 41 -10.541000 -10.110000 9.728000 83 " " L L 2 "LEU " "HD22" 1 0 0 1 30.34 1278 83 + 1279 41 -8.938000 -9.587000 10.297000 83 " " L L 2 "LEU " "HD23" 1 0 0 1 30.34 1279 83 + 1280 25 -12.078000 -10.917000 15.278000 84 " " A L 2 "ALA " " N " 7 0 2 1 20.06 1280 84 + 1281 3 -12.433000 -11.968000 16.240000 84 " " A L 2 "ALA " " CA " 6 0 2 1 19.03 1281 84 + 1282 2 -13.832000 -11.705000 16.732000 84 " " A L 2 "ALA " " C " 6 0 2 1 21.87 1282 84 + 1283 15 -14.369000 -10.625000 16.496000 84 " " A L 2 "ALA " " O " 8 0 2 1 20.61 1283 84 + 1284 3 -11.452000 -11.949000 17.438000 84 " " A L 2 "ALA " " CB " 6 0 2 1 22.18 1284 84 + 1285 43 -12.761000 -10.204000 15.066000 84 " " A L 2 "ALA " " H " 1 0 2 1 20.06 1285 84 + 1286 41 -12.394000 -12.941000 15.750000 84 " " A L 2 "ALA " " HA " 1 0 2 1 19.03 1286 84 + 1287 41 -11.725000 -12.733000 18.145000 84 " " A L 2 "ALA " " HB1" 1 0 2 1 22.18 1287 84 + 1288 41 -10.437000 -12.121000 17.080000 84 " " A L 2 "ALA " " HB2" 1 0 2 1 22.18 1288 84 + 1289 41 -11.502000 -10.980000 17.934000 84 " " A L 2 "ALA " " HB3" 1 0 2 1 22.18 1289 84 + 1290 25 -14.420000 -12.693000 17.413000 85 " " V L 2 "VAL " " N " 7 0 2 1 21.86 1290 85 + 1291 3 -15.591000 -12.452000 18.257000 85 " " V L 2 "VAL " " CA " 6 0 2 1 18.37 1291 85 + 1292 2 -15.097000 -12.341000 19.694000 85 " " V L 2 "VAL " " C " 6 0 2 1 21.85 1292 85 + 1293 15 -14.343000 -13.201000 20.168000 85 " " V L 2 "VAL " " O " 8 0 2 1 21.95 1293 85 + 1294 3 -16.635000 -13.563000 18.142000 85 " " V L 2 "VAL " " CB " 6 0 2 1 20.4 1294 85 + 1295 3 -17.837000 -13.278000 19.050000 85 " " V L 2 "VAL " " CG1" 6 0 2 1 19.66 1295 85 + 1296 3 -17.065000 -13.745000 16.671000 85 " " V L 2 "VAL " " CG2" 6 0 2 1 22.53 1296 85 + 1297 43 -14.057000 -13.634000 17.352000 85 " " V L 2 "VAL " " H " 1 0 2 1 21.86 1297 85 + 1298 41 -16.048000 -11.506000 17.966000 85 " " V L 2 "VAL " " HA " 1 0 2 1 18.37 1298 85 + 1299 41 -16.175000 -14.493000 18.475000 85 " " V L 2 "VAL " " HB " 1 0 2 1 20.4 1299 85 + 1300 41 -18.566000 -14.082000 18.951000 85 " " V L 2 "VAL " "HG11" 1 0 2 1 19.66 1300 85 + 1301 41 -17.504000 -13.216000 20.086000 85 " " V L 2 "VAL " "HG12" 1 0 2 1 19.66 1301 85 + 1302 41 -18.297000 -12.333000 18.759000 85 " " V L 2 "VAL " "HG13" 1 0 2 1 19.66 1302 85 + 1303 41 -17.809000 -14.539000 16.605000 85 " " V L 2 "VAL " "HG21" 1 0 2 1 22.53 1303 85 + 1304 41 -17.494000 -12.814000 16.300000 85 " " V L 2 "VAL " "HG22" 1 0 2 1 22.53 1304 85 + 1305 41 -16.196000 -14.010000 16.068000 85 " " V L 2 "VAL " "HG23" 1 0 2 1 22.53 1305 85 + 1306 25 -15.500000 -11.265000 20.358000 86 " " Y L 2 "TYR " " N " 7 0 2 1 18.98 1306 86 + 1307 3 -15.120000 -10.999000 21.739000 86 " " Y L 2 "TYR " " CA " 6 0 2 1 18.44 1307 86 + 1308 2 -16.310000 -11.318000 22.644000 86 " " Y L 2 "TYR " " C " 6 0 2 1 20.03 1308 86 + 1309 15 -17.455000 -10.966000 22.316000 86 " " Y L 2 "TYR " " O " 8 0 2 1 23.76 1309 86 + 1310 3 -14.673000 -9.533000 21.890000 86 " " Y L 2 "TYR " " CB " 6 0 2 1 19.47 1310 86 + 1311 2 -13.392000 -9.256000 21.139000 86 " " Y L 2 "TYR " " CG " 6 0 2 1 19.36 1311 86 + 1312 2 -13.408000 -8.946000 19.777000 86 " " Y L 2 "TYR " " CD1" 6 0 2 1 18.33 1312 86 + 1313 2 -12.161000 -9.354000 21.779000 86 " " Y L 2 "TYR " " CD2" 6 0 2 1 20.43 1313 86 + 1314 2 -12.203000 -8.715000 19.068000 86 " " Y L 2 "TYR " " CE1" 6 0 2 1 17.45 1314 86 + 1315 2 -10.968000 -9.126000 21.098000 86 " " Y L 2 "TYR " " CE2" 6 0 2 1 19.93 1315 86 + 1316 2 -10.997000 -8.814000 19.745000 86 " " Y L 2 "TYR " " CZ " 6 0 2 1 16.4 1316 86 + 1317 16 -9.812000 -8.608000 19.079000 86 " " Y L 2 "TYR " " OH " 8 0 2 1 19.97 1317 86 + 1318 43 -16.097000 -10.587000 19.906000 86 " " Y L 2 "TYR " " H " 1 0 2 1 18.98 1318 86 + 1319 41 -14.288000 -11.650000 22.007000 86 " " Y L 2 "TYR " " HA " 1 0 2 1 18.44 1319 86 + 1320 41 -14.531000 -9.304000 22.946000 86 " " Y L 2 "TYR " " HB3" 1 0 2 1 19.47 1320 86 + 1321 41 -15.459000 -8.874000 21.521000 86 " " Y L 2 "TYR " " HB2" 1 0 2 1 19.47 1321 86 + 1322 41 -14.348000 -8.879000 19.249000 86 " " Y L 2 "TYR " " HD1" 1 0 2 1 18.33 1322 86 + 1323 41 -12.116000 -9.612000 22.827000 86 " " Y L 2 "TYR " " HD2" 1 0 2 1 20.43 1323 86 + 1324 41 -12.234000 -8.466000 18.017000 86 " " Y L 2 "TYR " " HE1" 1 0 2 1 17.45 1324 86 + 1325 41 -10.026000 -9.192000 21.622000 86 " " Y L 2 "TYR " " HE2" 1 0 2 1 19.93 1325 86 + 1326 42 -9.993000 -8.406000 18.158000 86 " " Y L 2 "TYR " " HH " 1 0 2 1 19.97 1326 86 + 1327 25 -16.041000 -11.973000 23.773000 87 " " F L 2 "PHE " " N " 7 0 2 1 19.89 1327 87 + 1328 3 -17.103000 -12.368000 24.717000 87 " " F L 2 "PHE " " CA " 6 0 2 1 22.04 1328 87 + 1329 2 -16.786000 -11.897000 26.126000 87 " " F L 2 "PHE " " C " 6 0 2 1 23.59 1329 87 + 1330 15 -15.628000 -12.000000 26.578000 87 " " F L 2 "PHE " " O " 8 0 2 1 22.97 1330 87 + 1331 3 -17.239000 -13.897000 24.815000 87 " " F L 2 "PHE " " CB " 6 0 2 1 26.2 1331 87 + 1332 2 -17.651000 -14.585000 23.546000 87 " " F L 2 "PHE " " CG " 6 0 2 1 28.04 1332 87 + 1333 2 -19.005000 -14.772000 23.237000 87 " " F L 2 "PHE " " CD1" 6 0 2 1 24.85 1333 87 + 1334 2 -16.683000 -15.109000 22.688000 87 " " F L 2 "PHE " " CD2" 6 0 2 1 24.24 1334 87 + 1335 2 -19.386000 -15.451000 22.064000 87 " " F L 2 "PHE " " CE1" 6 0 2 1 26.31 1335 87 + 1336 2 -17.049000 -15.786000 21.502000 87 " " F L 2 "PHE " " CE2" 6 0 2 1 25.34 1336 87 + 1337 2 -18.401000 -15.972000 21.199000 87 " " F L 2 "PHE " " CZ " 6 0 2 1 24.59 1337 87 + 1338 43 -15.087000 -12.213000 24.003000 87 " " F L 2 "PHE " " H " 1 0 2 1 19.89 1338 87 + 1339 41 -18.052000 -11.939000 24.396000 87 " " F L 2 "PHE " " HA " 1 0 2 1 22.04 1339 87 + 1340 41 -17.947000 -14.146000 25.606000 87 " " F L 2 "PHE " " HB3" 1 0 2 1 26.2 1340 87 + 1341 41 -16.298000 -14.321000 25.166000 87 " " F L 2 "PHE " " HB2" 1 0 2 1 26.2 1341 87 + 1342 41 -19.768000 -14.394000 23.901000 87 " " F L 2 "PHE " " HD1" 1 0 2 1 24.85 1342 87 + 1343 41 -15.635000 -15.000000 22.926000 87 " " F L 2 "PHE " " HD2" 1 0 2 1 24.24 1343 87 + 1344 41 -20.432000 -15.573000 21.826000 87 " " F L 2 "PHE " " HE1" 1 0 2 1 26.31 1344 87 + 1345 41 -16.285000 -16.157000 20.834000 87 " " F L 2 "PHE " " HE2" 1 0 2 1 25.34 1345 87 + 1346 41 -18.693000 -16.510000 20.310000 87 " " F L 2 "PHE " " HZ " 1 0 2 1 24.59 1346 87 + 1347 25 -17.799000 -11.410000 26.842000 88 " " C L 2 "CYS " " N " 7 0 2 1 20.36 1347 88 + 1348 3 -17.646000 -11.257000 28.293000 88 " " C L 2 "CYS " " CA " 6 0 2 1 21.84 1348 88 + 1349 2 -18.198000 -12.488000 29.013000 88 " " C L 2 "CYS " " C " 6 0 2 1 22.85 1349 88 + 1350 15 -19.000000 -13.255000 28.451000 88 " " C L 2 "CYS " " O " 8 0 2 1 22.24 1350 88 + 1351 3 -18.308000 -9.959000 28.791000 88 " " C L 2 "CYS " " CB " 6 0 2 1 24.39 1351 88 + 1352 49 -20.091000 -9.910000 28.543000 88 " " C L 2 "CYS " " SG " 16 0 2 1 26.38 1352 88 + 1353 43 -18.661000 -11.150000 26.385000 88 " " C L 2 "CYS " " H " 1 0 2 1 20.36 1353 88 + 1354 41 -16.580000 -11.193000 28.511000 88 " " C L 2 "CYS " " HA " 1 0 2 1 21.84 1354 88 + 1355 41 -17.850000 -9.105000 28.292000 88 " " C L 2 "CYS " " HB3" 1 0 2 1 24.39 1355 88 + 1356 41 -18.086000 -9.823000 29.850000 88 " " C L 2 "CYS " " HB2" 1 0 2 1 24.39 1356 88 + 1357 25 -17.740000 -12.709000 30.246000 89 " " Q L 2 "GLN " " N " 7 0 2 1 19.9 1357 89 + 1358 3 -18.259000 -13.788000 31.059000 89 " " Q L 2 "GLN " " CA " 6 0 2 1 18.99 1358 89 + 1359 2 -18.214000 -13.347000 32.505000 89 " " Q L 2 "GLN " " C " 6 0 2 1 19.22 1359 89 + 1360 15 -17.182000 -12.844000 32.958000 89 " " Q L 2 "GLN " " O " 8 0 2 1 21.88 1360 89 + 1361 3 -17.404000 -15.066000 30.914000 89 " " Q L 2 "GLN " " CB " 6 0 2 1 20.43 1361 89 + 1362 3 -17.917000 -16.246000 31.750000 89 " " Q L 2 "GLN " " CG " 6 0 2 1 19.18 1362 89 + 1363 2 -16.810000 -17.049000 32.452000 89 " " Q L 2 "GLN " " CD " 6 0 2 1 24.61 1363 89 + 1364 15 -15.681000 -17.239000 31.784000 89 " " Q L 2 "GLN " " OE1" 8 0 2 1 27.95 1364 89 + 1365 25 -16.975000 -17.471000 33.601000 89 " " Q L 2 "GLN " " NE2" 7 0 2 1 19.95 1365 89 + 1366 43 -17.017000 -12.118000 30.630000 89 " " Q L 2 "GLN " " H " 1 0 2 1 19.9 1366 89 + 1367 41 -19.289000 -14.001000 30.772000 89 " " Q L 2 "GLN " " HA " 1 0 2 1 18.99 1367 89 + 1368 41 -16.374000 -14.846000 31.193000 89 " " Q L 2 "GLN " " HB3" 1 0 2 1 20.43 1368 89 + 1369 41 -17.364000 -15.357000 29.864000 89 " " Q L 2 "GLN " " HB2" 1 0 2 1 20.43 1369 89 + 1370 41 -18.499000 -16.913000 31.114000 89 " " Q L 2 "GLN " " HG3" 1 0 2 1 19.18 1370 89 + 1371 41 -18.625000 -15.881000 32.494000 89 " " Q L 2 "GLN " " HG2" 1 0 2 1 19.18 1371 89 + 1372 43 -16.243000 -17.998000 34.055000 89 " " Q L 2 "GLN " "HE22" 1 0 2 1 19.95 1372 89 + 1373 43 -17.842000 -17.289000 34.086000 89 " " Q L 2 "GLN " "HE21" 1 0 2 1 19.95 1373 89 + 1374 25 -19.305000 -13.572000 33.228000 90 " " Q L 2 "GLN " " N " 7 0 2 1 18.26 1374 90 + 1375 3 -19.306000 -13.387000 34.687000 90 " " Q L 2 "GLN " " CA " 6 0 2 1 21.35 1375 90 + 1376 2 -19.155000 -14.714000 35.433000 90 " " Q L 2 "GLN " " C " 6 0 2 1 22.8 1376 90 + 1377 15 -19.644000 -15.754000 34.979000 90 " " Q L 2 "GLN " " O " 8 0 2 1 18 1377 90 + 1378 3 -20.565000 -12.647000 35.181000 90 " " Q L 2 "GLN " " CB " 6 0 2 1 20.66 1378 90 + 1379 3 -21.924000 -13.419000 35.048000 90 " " Q L 2 "GLN " " CG " 6 0 2 1 22.08 1379 90 + 1380 2 -22.228000 -14.363000 36.225000 90 " " Q L 2 "GLN " " CD " 6 0 2 1 19.24 1380 90 + 1381 15 -21.806000 -14.127000 37.352000 90 " " Q L 2 "GLN " " OE1" 8 0 2 1 19.24 1381 90 + 1382 25 -22.975000 -15.435000 35.952000 90 " " Q L 2 "GLN " " NE2" 7 0 2 1 20.78 1382 90 + 1383 43 -20.156000 -13.876000 32.777000 90 " " Q L 2 "GLN " " H " 1 0 2 1 18.26 1383 90 + 1384 41 -18.444000 -12.770000 34.939000 90 " " Q L 2 "GLN " " HA " 1 0 2 1 21.35 1384 90 + 1385 41 -20.644000 -11.689000 34.666000 90 " " Q L 2 "GLN " " HB3" 1 0 2 1 20.66 1385 90 + 1386 41 -20.422000 -12.348000 36.219000 90 " " Q L 2 "GLN " " HB2" 1 0 2 1 20.66 1386 90 + 1387 41 -21.927000 -13.988000 34.118000 90 " " Q L 2 "GLN " " HG3" 1 0 2 1 22.08 1387 90 + 1388 41 -22.738000 -12.702000 34.940000 90 " " Q L 2 "GLN " " HG2" 1 0 2 1 22.08 1388 90 + 1389 43 -23.206000 -16.089000 36.686000 90 " " Q L 2 "GLN " "HE22" 1 0 2 1 20.78 1389 90 + 1390 43 -23.309000 -15.592000 35.012000 90 " " Q L 2 "GLN " "HE21" 1 0 2 1 20.78 1390 90 + 1391 25 -18.488000 -14.679000 36.584000 91 " " D L 2 "ASP " " N " 7 0 0 1 18.2 1391 91 + 1392 3 -18.499000 -15.854000 37.466000 91 " " D L 2 "ASP " " CA " 6 0 0 1 18.3 1392 91 + 1393 2 -18.825000 -15.483000 38.905000 91 " " D L 2 "ASP " " C " 6 0 0 1 16.88 1393 91 + 1394 15 -18.479000 -16.204000 39.841000 91 " " D L 2 "ASP " " O " 8 0 0 1 19.33 1394 91 + 1395 3 -17.206000 -16.680000 37.354000 91 " " D L 2 "ASP " " CB " 6 0 0 1 24.62 1395 91 + 1396 2 -16.022000 -16.015000 38.025000 91 " " D L 2 "ASP " " CG " 6 0 0 1 23.38 1396 91 + 1397 15 -15.446000 -16.634000 38.952000 91 " " D L 2 "ASP " " OD1" 8 0 0 1 25.68 1397 91 + 1398 16 -15.663000 -14.889000 37.619000 91 " " D L 2 "ASP " " OD2" 8 0 0 1 28.85 1398 91 + 1399 43 -17.978000 -13.848000 36.847000 91 " " D L 2 "ASP " " H " 1 0 0 1 18.2 1399 91 + 1400 41 -19.309000 -16.496000 37.119000 91 " " D L 2 "ASP " " HA " 1 0 0 1 18.3 1400 91 + 1401 41 -16.976000 -16.853000 36.303000 91 " " D L 2 "ASP " " HB3" 1 0 0 1 24.62 1401 91 + 1402 41 -17.366000 -17.664000 37.794000 91 " " D L 2 "ASP " " HB2" 1 0 0 1 24.62 1402 91 + 1403 42 -14.797000 -14.546000 38.205000 91 " " D L 2 "ASP " " HD2" 1 0 0 1 28.85 1403 91 + 1404 25 -19.535000 -14.367000 39.080000 92 " " Y L 2 "TYR " " N " 7 0 0 1 17.1 1404 92 + 1405 3 -20.003000 -13.988000 40.413000 92 " " Y L 2 "TYR " " CA " 6 0 0 1 16.48 1405 92 + 1406 2 -21.072000 -14.959000 40.918000 92 " " Y L 2 "TYR " " C " 6 0 0 1 18.02 1406 92 + 1407 15 -20.977000 -15.491000 42.035000 92 " " Y L 2 "TYR " " O " 8 0 0 1 19.77 1407 92 + 1408 3 -20.549000 -12.556000 40.422000 92 " " Y L 2 "TYR " " CB " 6 0 0 1 21.74 1408 92 + 1409 2 -20.952000 -12.078000 41.799000 92 " " Y L 2 "TYR " " CG " 6 0 0 1 19.16 1409 92 + 1410 2 -19.992000 -11.603000 42.692000 92 " " Y L 2 "TYR " " CD1" 6 0 0 1 18.99 1410 92 + 1411 2 -22.290000 -12.105000 42.209000 92 " " Y L 2 "TYR " " CD2" 6 0 0 1 18.7 1411 92 + 1412 2 -20.347000 -11.173000 43.958000 92 " " Y L 2 "TYR " " CE1" 6 0 0 1 20.83 1412 92 + 1413 2 -22.660000 -11.665000 43.491000 92 " " Y L 2 "TYR " " CE2" 6 0 0 1 21.23 1413 92 + 1414 2 -21.671000 -11.198000 44.348000 92 " " Y L 2 "TYR " " CZ " 6 0 0 1 23.26 1414 92 + 1415 16 -21.983000 -10.763000 45.606000 92 " " Y L 2 "TYR " " OH " 8 0 0 1 22.9 1415 92 + 1416 43 -19.753000 -13.778000 38.289000 92 " " Y L 2 "TYR " " H " 1 0 0 1 17.1 1416 92 + 1417 41 -19.155000 -14.032000 41.096000 92 " " Y L 2 "TYR " " HA " 1 0 0 1 16.48 1417 92 + 1418 41 -21.406000 -12.491000 39.751000 92 " " Y L 2 "TYR " " HB3" 1 0 0 1 21.74 1418 92 + 1419 41 -19.800000 -11.880000 40.009000 92 " " Y L 2 "TYR " " HB2" 1 0 0 1 21.74 1419 92 + 1420 41 -18.953000 -11.567000 42.399000 92 " " Y L 2 "TYR " " HD1" 1 0 0 1 18.99 1420 92 + 1421 41 -23.054000 -12.467000 41.537000 92 " " Y L 2 "TYR " " HD2" 1 0 0 1 18.7 1421 92 + 1422 41 -19.589000 -10.818000 44.640000 92 " " Y L 2 "TYR " " HE1" 1 0 0 1 20.83 1422 92 + 1423 41 -23.696000 -11.694000 43.794000 92 " " Y L 2 "TYR " " HE2" 1 0 0 1 21.23 1423 92 + 1424 42 -21.206000 -10.819000 46.167000 92 " " Y L 2 "TYR " " HH " 1 0 0 1 22.9 1424 92 + 1425 25 -22.093000 -15.168000 40.092000 93 " " G L 2 "GLY " " N " 7 0 0 1 18.99 1425 93 + 1426 3 -23.190000 -16.078000 40.404000 93 " " G L 2 "GLY " " CA " 6 0 0 1 21.26 1426 93 + 1427 2 -22.971000 -17.417000 39.727000 93 " " G L 2 "GLY " " C " 6 0 0 1 23.42 1427 93 + 1428 15 -22.155000 -17.539000 38.813000 93 " " G L 2 "GLY " " O " 8 0 0 1 22.39 1428 93 + 1429 43 -22.132000 -14.687000 39.205000 93 " " G L 2 "GLY " " H " 1 0 0 1 18.99 1429 93 + 1430 41 -24.129000 -15.646000 40.059000 93 " " G L 2 "GLY " " HA3" 1 0 0 1 21.26 1430 93 + 1431 41 -23.247000 -16.222000 41.483000 93 " " G L 2 "GLY " " HA2" 1 0 0 1 21.26 1431 93 + 1432 25 -23.689000 -18.427000 40.200000 94 " " S L 2 "SER " " N " 7 0 0 1 20.67 1432 94 + 1433 3 -23.618000 -19.756000 39.618000 94 " " S L 2 "SER " " CA " 6 0 0 1 23.59 1433 94 + 1434 2 -24.926000 -20.000000 38.892000 94 " " S L 2 "SER " " C " 6 0 0 1 23.08 1434 94 + 1435 15 -25.987000 -19.740000 39.455000 94 " " S L 2 "SER " " O " 8 0 0 1 23.53 1435 94 + 1436 3 -23.417000 -20.818000 40.703000 94 " " S L 2 "SER " " CB " 6 0 0 1 27.08 1436 94 + 1437 16 -23.110000 -22.064000 40.106000 94 " " S L 2 "SER " " OG " 8 0 0 1 30.36 1437 94 + 1438 43 -24.307000 -18.283000 40.986000 94 " " S L 2 "SER " " H " 1 0 0 1 20.67 1438 94 + 1439 41 -22.793000 -19.800000 38.907000 94 " " S L 2 "SER " " HA " 1 0 0 1 23.59 1439 94 + 1440 41 -24.329000 -20.913000 41.292000 94 " " S L 2 "SER " " HB3" 1 0 0 1 27.08 1440 94 + 1441 41 -22.599000 -20.518000 41.358000 94 " " S L 2 "SER " " HB2" 1 0 0 1 27.08 1441 94 + 1442 42 -23.832000 -22.331000 39.532000 94 " " S L 2 "SER " " HG " 1 0 0 1 30.36 1442 94 + 1443 25 -24.863000 -20.488000 37.634000 95 " " P L 2 "PRO " " N " 7 0 0 1 19.41 1443 95 + 1444 3 -23.674000 -20.844000 36.881000 95 " " P L 2 "PRO " " CA " 6 0 0 1 18.03 1444 95 + 1445 2 -22.969000 -19.635000 36.262000 95 " " P L 2 "PRO " " C " 6 0 0 1 19.56 1445 95 + 1446 15 -23.593000 -18.571000 36.098000 95 " " P L 2 "PRO " " O " 8 0 0 1 21.35 1446 95 + 1447 3 -24.242000 -21.710000 35.750000 95 " " P L 2 "PRO " " CB " 6 0 0 1 22.31 1447 95 + 1448 3 -25.579000 -21.110000 35.487000 95 " " P L 2 "PRO " " CG " 6 0 0 1 19.34 1448 95 + 1449 3 -26.091000 -20.745000 36.855000 95 " " P L 2 "PRO " " CD " 6 0 0 1 21.33 1449 95 + 1450 41 -22.984000 -21.419000 37.498000 95 " " P L 2 "PRO " " HA " 1 0 0 1 18.03 1450 95 + 1451 41 -24.370000 -22.732000 36.108000 95 " " P L 2 "PRO " " HB3" 1 0 0 1 22.31 1451 95 + 1452 41 -23.617000 -21.600000 34.864000 95 " " P L 2 "PRO " " HB2" 1 0 0 1 22.31 1452 95 + 1453 41 -26.232000 -21.863000 35.047000 95 " " P L 2 "PRO " " HG3" 1 0 0 1 19.34 1453 95 + 1454 41 -25.457000 -20.204000 34.894000 95 " " P L 2 "PRO " " HG2" 1 0 0 1 19.34 1454 95 + 1455 41 -26.674000 -19.827000 36.788000 95 " " P L 2 "PRO " " HD2" 1 0 0 1 21.33 1455 95 + 1456 41 -26.617000 -21.599000 37.283000 95 " " P L 2 "PRO " " HD3" 1 0 0 1 21.33 1456 95 + 1457 25 -21.683000 -19.802000 35.910000 96 " " P L 2 "PRO " " N " 7 0 0 1 21.43 1457 96 + 1458 3 -21.021000 -18.779000 35.105000 96 " " P L 2 "PRO " " CA " 6 0 0 1 19.65 1458 96 + 1459 2 -21.821000 -18.620000 33.807000 96 " " P L 2 "PRO " " C " 6 0 0 1 20.71 1459 96 + 1460 15 -22.408000 -19.598000 33.316000 96 " " P L 2 "PRO " " O " 8 0 0 1 18.38 1460 96 + 1461 3 -19.647000 -19.381000 34.821000 96 " " P L 2 "PRO " " CB " 6 0 0 1 20.54 1461 96 + 1462 3 -19.440000 -20.434000 35.849000 96 " " P L 2 "PRO " " CG " 6 0 0 1 19.77 1462 96 + 1463 3 -20.801000 -20.946000 36.211000 96 " " P L 2 "PRO " " CD " 6 0 0 1 22.41 1463 96 + 1464 41 -20.941000 -17.835000 35.644000 96 " " P L 2 "PRO " " HA " 1 0 0 1 19.65 1464 96 + 1465 41 -18.884000 -18.611000 34.933000 96 " " P L 2 "PRO " " HB3" 1 0 0 1 20.54 1465 96 + 1466 41 -19.649000 -19.837000 33.831000 96 " " P L 2 "PRO " " HB2" 1 0 0 1 20.54 1466 96 + 1467 41 -18.973000 -19.994000 36.730000 96 " " P L 2 "PRO " " HG3" 1 0 0 1 19.77 1467 96 + 1468 41 -18.849000 -21.245000 35.423000 96 " " P L 2 "PRO " " HG2" 1 0 0 1 19.77 1468 96 + 1469 41 -21.057000 -21.780000 35.557000 96 " " P L 2 "PRO " " HD2" 1 0 0 1 22.41 1469 96 + 1470 41 -20.834000 -21.154000 37.280000 96 " " P L 2 "PRO " " HD3" 1 0 0 1 22.41 1470 96 + 1471 25 -21.885000 -17.395000 33.288000 97 " " T L 2 "THR " " N " 7 0 0 1 19.36 1471 97 + 1472 3 -22.665000 -17.103000 32.078000 97 " " T L 2 "THR " " CA " 6 0 0 1 20.56 1472 97 + 1473 2 -21.889000 -16.145000 31.196000 97 " " T L 2 "THR " " C " 6 0 0 1 22.28 1473 97 + 1474 15 -21.127000 -15.328000 31.707000 97 " " T L 2 "THR " " O " 8 0 0 1 21.86 1474 97 + 1475 3 -24.065000 -16.489000 32.381000 97 " " T L 2 "THR " " CB " 6 0 0 1 19.82 1475 97 + 1476 16 -23.933000 -15.334000 33.218000 97 " " T L 2 "THR " " OG1" 8 0 0 1 23.21 1476 97 + 1477 3 -24.994000 -17.512000 33.076000 97 " " T L 2 "THR " " CG2" 6 0 0 1 21.12 1477 97 + 1478 43 -21.388000 -16.634000 33.728000 97 " " T L 2 "THR " " H " 1 0 0 1 19.36 1478 97 + 1479 41 -22.810000 -18.034000 31.530000 97 " " T L 2 "THR " " HA " 1 0 0 1 20.56 1479 97 + 1480 41 -24.523000 -16.186000 31.440000 97 " " T L 2 "THR " " HB " 1 0 0 1 19.82 1480 97 + 1481 42 -24.799000 -14.951000 33.375000 97 " " T L 2 "THR " " HG1" 1 0 0 1 23.21 1481 97 + 1482 41 -25.962000 -17.050000 33.272000 97 " " T L 2 "THR " "HG21" 1 0 0 1 21.12 1482 97 + 1483 41 -25.130000 -18.378000 32.429000 97 " " T L 2 "THR " "HG22" 1 0 0 1 21.12 1483 97 + 1484 41 -24.546000 -17.830000 34.017000 97 " " T L 2 "THR " "HG23" 1 0 0 1 21.12 1484 97 + 1485 25 -22.095000 -16.257000 29.880000 98 " " F L 2 "PHE " " N " 7 0 0 1 22.74 1485 98 + 1486 3 -21.376000 -15.462000 28.880000 98 " " F L 2 "PHE " " CA " 6 0 0 1 20.07 1486 98 + 1487 2 -22.295000 -14.457000 28.200000 98 " " F L 2 "PHE " " C " 6 0 0 1 18 1487 98 + 1488 15 -23.496000 -14.700000 28.060000 98 " " F L 2 "PHE " " O " 8 0 0 1 21.84 1488 98 + 1489 3 -20.804000 -16.385000 27.793000 98 " " F L 2 "PHE " " CB " 6 0 0 1 23.02 1489 98 + 1490 2 -19.735000 -17.328000 28.287000 98 " " F L 2 "PHE " " CG " 6 0 0 1 21.68 1490 98 + 1491 2 -18.385000 -17.076000 28.016000 98 " " F L 2 "PHE " " CD1" 6 0 0 1 22.81 1491 98 + 1492 2 -20.079000 -18.487000 28.978000 98 " " F L 2 "PHE " " CD2" 6 0 0 1 23.24 1492 98 + 1493 2 -17.377000 -17.968000 28.458000 98 " " F L 2 "PHE " " CE1" 6 0 0 1 22.33 1493 98 + 1494 2 -19.088000 -19.372000 29.429000 98 " " F L 2 "PHE " " CE2" 6 0 0 1 23.21 1494 98 + 1495 2 -17.748000 -19.111000 29.165000 98 " " F L 2 "PHE " " CZ " 6 0 0 1 19.9 1495 98 + 1496 43 -22.776000 -16.916000 29.530000 98 " " F L 2 "PHE " " H " 1 0 0 1 22.74 1496 98 + 1497 41 -20.558000 -14.929000 29.365000 98 " " F L 2 "PHE " " HA " 1 0 0 1 20.07 1497 98 + 1498 41 -20.404000 -15.780000 26.979000 98 " " F L 2 "PHE " " HB3" 1 0 0 1 23.02 1498 98 + 1499 41 -21.614000 -16.960000 27.344000 98 " " F L 2 "PHE " " HB2" 1 0 0 1 23.02 1499 98 + 1500 41 -18.101000 -16.193000 27.464000 98 " " F L 2 "PHE " " HD1" 1 0 0 1 22.81 1500 98 + 1501 41 -21.117000 -18.712000 29.172000 98 " " F L 2 "PHE " " HD2" 1 0 0 1 23.24 1501 98 + 1502 41 -16.339000 -17.758000 28.246000 98 " " F L 2 "PHE " " HE1" 1 0 0 1 22.33 1502 98 + 1503 41 -19.366000 -20.257000 29.982000 98 " " F L 2 "PHE " " HE2" 1 0 0 1 23.21 1503 98 + 1504 41 -16.992000 -19.801000 29.512000 98 " " F L 2 "PHE " " HZ " 1 0 0 1 19.9 1504 98 + 1505 25 -21.734000 -13.345000 27.749000 99 " " G L 2 "GLY " " N " 7 0 0 1 22.54 1505 99 + 1506 3 -22.445000 -12.455000 26.811000 99 " " G L 2 "GLY " " CA " 6 0 0 1 22.43 1506 99 + 1507 2 -22.571000 -13.103000 25.433000 99 " " G L 2 "GLY " " C " 6 0 0 1 22.1 1507 99 + 1508 15 -21.965000 -14.154000 25.163000 99 " " G L 2 "GLY " " O " 8 0 0 1 22.87 1508 99 + 1509 43 -20.802000 -13.093000 28.047000 99 " " G L 2 "GLY " " H " 1 0 0 1 22.54 1509 99 + 1510 41 -21.902000 -11.514000 26.721000 99 " " G L 2 "GLY " " HA3" 1 0 0 1 22.43 1510 99 + 1511 41 -23.439000 -12.236000 27.201000 99 " " G L 2 "GLY " " HA2" 1 0 0 1 22.43 1511 99 + 1512 25 -23.341000 -12.478000 24.546000 100 " " G L 2 "GLY " " N " 7 0 0 1 21.6 1512 100 + 1513 3 -23.643000 -13.083000 23.249000 100 " " G L 2 "GLY " " CA " 6 0 0 1 23.91 1513 100 + 1514 2 -22.558000 -12.908000 22.199000 100 " " G L 2 "GLY " " C " 6 0 0 1 26.72 1514 100 + 1515 15 -22.652000 -13.453000 21.098000 100 " " G L 2 "GLY " " O " 8 0 0 1 26.02 1515 100 + 1516 43 -23.728000 -11.571000 24.763000 100 " " G L 2 "GLY " " H " 1 0 0 1 21.6 1516 100 + 1517 41 -24.581000 -12.676000 22.870000 100 " " G L 2 "GLY " " HA3" 1 0 0 1 23.91 1517 100 + 1518 41 -23.846000 -14.145000 23.385000 100 " " G L 2 "GLY " " HA2" 1 0 0 1 23.91 1518 100 + 1519 25 -21.529000 -12.137000 22.525000 101 " " G L 2 "GLY " " N " 7 0 0 1 23.9 1519 101 + 1520 3 -20.441000 -11.913000 21.569000 101 " " G L 2 "GLY " " CA " 6 0 0 1 26.18 1520 101 + 1521 2 -20.562000 -10.625000 20.777000 101 " " G L 2 "GLY " " C " 6 0 0 1 21.67 1521 101 + 1522 15 -21.671000 -10.131000 20.504000 101 " " G L 2 "GLY " " O " 8 0 0 1 21.84 1522 101 + 1523 43 -21.493000 -11.701000 23.435000 101 " " G L 2 "GLY " " H " 1 0 0 1 23.9 1523 101 + 1524 41 -20.386000 -12.756000 20.881000 101 " " G L 2 "GLY " " HA3" 1 0 0 1 26.18 1524 101 + 1525 41 -19.488000 -11.924000 22.098000 101 " " G L 2 "GLY " " HA2" 1 0 0 1 26.18 1525 101 + 1526 25 -19.405000 -10.058000 20.443000 102 " " T L 2 "THR " " N " 7 0 2 1 19.52 1526 102 + 1527 3 -19.298000 -8.945000 19.499000 102 " " T L 2 "THR " " CA " 6 0 2 1 19.39 1527 102 + 1528 2 -18.282000 -9.300000 18.417000 102 " " T L 2 "THR " " C " 6 0 2 1 19.99 1528 102 + 1529 15 -17.118000 -9.563000 18.723000 102 " " T L 2 "THR " " O " 8 0 2 1 19.19 1529 102 + 1530 3 -18.824000 -7.641000 20.188000 102 " " T L 2 "THR " " CB " 6 0 2 1 21.48 1530 102 + 1531 16 -19.761000 -7.246000 21.195000 102 " " T L 2 "THR " " OG1" 8 0 2 1 23.95 1531 102 + 1532 3 -18.669000 -6.526000 19.163000 102 " " T L 2 "THR " " CG2" 6 0 2 1 19.84 1532 102 + 1533 43 -18.543000 -10.394000 20.847000 102 " " T L 2 "THR " " H " 1 0 2 1 19.52 1533 102 + 1534 41 -20.270000 -8.773000 19.036000 102 " " T L 2 "THR " " HA " 1 0 2 1 19.39 1534 102 + 1535 41 -17.858000 -7.823000 20.659000 102 " " T L 2 "THR " " HB " 1 0 2 1 21.48 1535 102 + 1536 42 -20.409000 -6.649000 20.813000 102 " " T L 2 "THR " " HG1" 1 0 2 1 23.95 1536 102 + 1537 41 -18.335000 -5.616000 19.662000 102 " " T L 2 "THR " "HG21" 1 0 2 1 19.84 1537 102 + 1538 41 -17.933000 -6.820000 18.414000 102 " " T L 2 "THR " "HG22" 1 0 2 1 19.84 1538 102 + 1539 41 -19.627000 -6.343000 18.677000 102 " " T L 2 "THR " "HG23" 1 0 2 1 19.84 1539 102 + 1540 25 -18.730000 -9.308000 17.159000 103 " " K L 2 "LYS " " N " 7 0 2 1 19.78 1540 103 + 1541 3 -17.863000 -9.593000 16.019000 103 " " K L 2 "LYS " " CA " 6 0 2 1 21.79 1541 103 + 1542 2 -17.212000 -8.312000 15.524000 103 " " K L 2 "LYS " " C " 6 0 2 1 18.86 1542 103 + 1543 15 -17.893000 -7.345000 15.156000 103 " " K L 2 "LYS " " O " 8 0 2 1 21.05 1543 103 + 1544 3 -18.631000 -10.266000 14.884000 103 " " K L 2 "LYS " " CB " 6 0 2 1 24.31 1544 103 + 1545 3 -17.735000 -10.781000 13.774000 103 " " K L 2 "LYS " " CG " 6 0 2 1 21.92 1545 103 + 1546 3 -18.541000 -11.469000 12.688000 103 " " K L 2 "LYS " " CD " 6 0 2 1 27.02 1546 103 + 1547 3 -17.625000 -12.136000 11.671000 103 " " K L 2 "LYS " " CE " 6 0 2 1 28.41 1547 103 + 1548 32 -18.394000 -12.713000 10.518000 103 " " K L 2 "LYS " " NZ " 7 1 2 1 35.82 1548 103 + 1549 43 -19.702000 -9.112000 16.968000 103 " " K L 2 "LYS " " H " 1 0 2 1 19.78 1549 103 + 1550 41 -17.076000 -10.271000 16.349000 103 " " K L 2 "LYS " " HA " 1 0 2 1 21.79 1550 103 + 1551 41 -19.353000 -9.563000 14.469000 103 " " K L 2 "LYS " " HB3" 1 0 2 1 24.31 1551 103 + 1552 41 -19.221000 -11.090000 15.285000 103 " " K L 2 "LYS " " HB2" 1 0 2 1 24.31 1552 103 + 1553 41 -17.011000 -11.483000 14.188000 103 " " K L 2 "LYS " " HG3" 1 0 2 1 21.92 1553 103 + 1554 41 -17.179000 -9.949000 13.341000 103 " " K L 2 "LYS " " HG2" 1 0 2 1 21.92 1554 103 + 1555 41 -19.170000 -10.736000 12.184000 103 " " K L 2 "LYS " " HD3" 1 0 2 1 27.02 1555 103 + 1556 41 -19.191000 -12.219000 13.138000 103 " " K L 2 "LYS " " HD2" 1 0 2 1 27.02 1556 103 + 1557 41 -17.056000 -12.927000 12.159000 103 " " K L 2 "LYS " " HE3" 1 0 2 1 28.41 1557 103 + 1558 41 -16.905000 -11.407000 11.298000 103 " " K L 2 "LYS " " HE2" 1 0 2 1 28.41 1558 103 + 1559 44 -18.653000 -11.973000 9.881000 103 " " K L 2 "LYS " " HZ1" 1 0 2 1 35.82 1559 103 + 1560 44 -17.820000 -13.388000 10.034000 103 " " K L 2 "LYS " " HZ2" 1 0 2 1 35.82 1560 103 + 1561 44 -19.228000 -13.167000 10.862000 103 " " K L 2 "LYS " " HZ3" 1 0 2 1 35.82 1561 103 + 1562 25 -15.885000 -8.304000 15.574000 104 " " V L 2 "VAL " " N " 7 0 2 1 20.01 1562 104 + 1563 3 -15.091000 -7.170000 15.120000 104 " " V L 2 "VAL " " CA " 6 0 2 1 19.98 1563 104 + 1564 2 -14.525000 -7.552000 13.755000 104 " " V L 2 "VAL " " C " 6 0 2 1 21.17 1564 104 + 1565 15 -13.727000 -8.499000 13.641000 104 " " V L 2 "VAL " " O " 8 0 2 1 19.37 1565 104 + 1566 3 -13.960000 -6.833000 16.120000 104 " " V L 2 "VAL " " CB " 6 0 2 1 20.13 1566 104 + 1567 3 -13.035000 -5.738000 15.564000 104 " " V L 2 "VAL " " CG1" 6 0 2 1 22.47 1567 104 + 1568 3 -14.554000 -6.408000 17.473000 104 " " V L 2 "VAL " " CG2" 6 0 2 1 19.9 1568 104 + 1569 43 -15.388000 -9.105000 15.937000 104 " " V L 2 "VAL " " H " 1 0 2 1 20.01 1569 104 + 1570 41 -15.740000 -6.301000 15.008000 104 " " V L 2 "VAL " " HA " 1 0 2 1 19.98 1570 104 + 1571 41 -13.366000 -7.733000 16.277000 104 " " V L 2 "VAL " " HB " 1 0 2 1 20.13 1571 104 + 1572 41 -12.250000 -5.522000 16.289000 104 " " V L 2 "VAL " "HG11" 1 0 2 1 22.47 1572 104 + 1573 41 -12.585000 -6.081000 14.632000 104 " " V L 2 "VAL " "HG12" 1 0 2 1 22.47 1573 104 + 1574 41 -13.614000 -4.834000 15.376000 104 " " V L 2 "VAL " "HG13" 1 0 2 1 22.47 1574 104 + 1575 41 -13.747000 -6.174000 18.167000 104 " " V L 2 "VAL " "HG21" 1 0 2 1 19.9 1575 104 + 1576 41 -15.181000 -5.527000 17.335000 104 " " V L 2 "VAL " "HG22" 1 0 2 1 19.9 1576 104 + 1577 41 -15.156000 -7.222000 17.878000 104 " " V L 2 "VAL " "HG23" 1 0 2 1 19.9 1577 104 + 1578 25 -14.995000 -6.843000 12.731000 105 " " E L 2 "GLU " " N " 7 0 2 1 18.87 1578 105 + 1579 3 -14.584000 -7.052000 11.353000 105 " " E L 2 "GLU " " CA " 6 0 2 1 23.04 1579 105 + 1580 2 -13.755000 -5.858000 10.929000 105 " " E L 2 "GLU " " C " 6 0 2 1 21.26 1580 105 + 1581 15 -13.931000 -4.760000 11.457000 105 " " E L 2 "GLU " " O " 8 0 2 1 20.69 1581 105 + 1582 3 -15.800000 -7.152000 10.425000 105 " " E L 2 "GLU " " CB " 6 0 2 1 27.79 1582 105 + 1583 3 -16.849000 -8.186000 10.813000 105 " " E L 2 "GLU " " CG " 6 0 2 1 31.42 1583 105 + 1584 2 -17.827000 -8.470000 9.661000 105 " " E L 2 "GLU " " CD " 6 0 2 1 36.3 1584 105 + 1585 15 -17.992000 -7.605000 8.780000 105 " " E L 2 "GLU " " OE1" 8 0 2 1 43.09 1585 105 + 1586 18 -18.421000 -9.562000 9.631000 105 " " E L 2 "GLU " " OE2" 8 -1 2 1 41.49 1586 105 + 1587 43 -15.675000 -6.114000 12.892000 105 " " E L 2 "GLU " " H " 1 0 2 1 18.87 1587 105 + 1588 41 -13.987000 -7.961000 11.279000 105 " " E L 2 "GLU " " HA " 1 0 2 1 23.04 1588 105 + 1589 41 -15.461000 -7.348000 9.408000 105 " " E L 2 "GLU " " HB3" 1 0 2 1 27.79 1589 105 + 1590 41 -16.272000 -6.173000 10.344000 105 " " E L 2 "GLU " " HB2" 1 0 2 1 27.79 1590 105 + 1591 41 -17.404000 -7.831000 11.681000 105 " " E L 2 "GLU " " HG3" 1 0 2 1 31.42 1591 105 + 1592 41 -16.354000 -9.112000 11.105000 105 " " E L 2 "GLU " " HG2" 1 0 2 1 31.42 1592 105 + 1593 25 -12.867000 -6.062000 9.960000 106 " " I L 2 "ILE " " N " 7 0 2 1 17.24 1593 106 + 1594 3 -11.906000 -5.012000 9.593000 106 " " I L 2 "ILE " " CA " 6 0 2 1 16.64 1594 106 + 1595 2 -12.276000 -4.411000 8.248000 106 " " I L 2 "ILE " " C " 6 0 2 1 16.56 1595 106 + 1596 15 -12.566000 -5.129000 7.289000 106 " " I L 2 "ILE " " O " 8 0 2 1 17.39 1596 106 + 1597 3 -10.427000 -5.528000 9.584000 106 " " I L 2 "ILE " " CB " 6 0 2 1 18.59 1597 106 + 1598 3 -10.038000 -6.138000 10.954000 106 " " I L 2 "ILE " " CG1" 6 0 2 1 18.17 1598 106 + 1599 3 -9.442000 -4.415000 9.083000 106 " " I L 2 "ILE " " CG2" 6 0 2 1 16.72 1599 106 + 1600 3 -9.928000 -5.147000 12.133000 106 " " I L 2 "ILE " " CD1" 6 0 2 1 20.43 1600 106 + 1601 43 -12.849000 -6.945000 9.469000 106 " " I L 2 "ILE " " H " 1 0 2 1 17.24 1601 106 + 1602 41 -11.977000 -4.222000 10.340000 106 " " I L 2 "ILE " " HA " 1 0 2 1 16.64 1602 106 + 1603 41 -10.382000 -6.338000 8.856000 106 " " I L 2 "ILE " " HB " 1 0 2 1 18.59 1603 106 + 1604 41 -9.098000 -6.681000 10.852000 106 " " I L 2 "ILE " "HG13" 1 0 2 1 18.17 1604 106 + 1605 41 -10.747000 -6.925000 11.211000 106 " " I L 2 "ILE " "HG12" 1 0 2 1 18.17 1605 106 + 1606 41 -8.423000 -4.802000 9.088000 106 " " I L 2 "ILE " "HG21" 1 0 2 1 16.72 1606 106 + 1607 41 -9.713000 -4.119000 8.070000 106 " " I L 2 "ILE " "HG22" 1 0 2 1 16.72 1607 106 + 1608 41 -9.504000 -3.550000 9.743000 106 " " I L 2 "ILE " "HG23" 1 0 2 1 16.72 1608 106 + 1609 41 -9.651000 -5.688000 13.038000 106 " " I L 2 "ILE " "HD11" 1 0 2 1 20.43 1609 106 + 1610 41 -9.167000 -4.399000 11.910000 106 " " I L 2 "ILE " "HD12" 1 0 2 1 20.43 1610 106 + 1611 41 -10.888000 -4.654000 12.285000 106 " " I L 2 "ILE " "HD13" 1 0 2 1 20.43 1611 106 + 1612 25 -12.319000 -3.081000 8.215000 107 " " K L 2 "LYS " " N " 7 0 2 1 17.14 1612 107 + 1613 3 -12.482000 -2.314000 6.989000 107 " " K L 2 "LYS " " CA " 6 0 2 1 16.59 1613 107 + 1614 2 -11.093000 -1.998000 6.428000 107 " " K L 2 "LYS " " C " 6 0 2 1 18.69 1614 107 + 1615 15 -10.174000 -1.695000 7.194000 107 " " K L 2 "LYS " " O " 8 0 2 1 18.48 1615 107 + 1616 3 -13.250000 -1.016000 7.294000 107 " " K L 2 "LYS " " CB " 6 0 2 1 20.12 1616 107 + 1617 3 -13.518000 -0.148000 6.093000 107 " " K L 2 "LYS " " CG " 6 0 2 1 27.28 1617 107 + 1618 3 -13.999000 1.241000 6.526000 107 " " K L 2 "LYS " " CD " 6 0 2 1 31.57 1618 107 + 1619 3 -14.032000 2.204000 5.338000 107 " " K L 2 "LYS " " CE " 6 0 2 1 38.48 1619 107 + 1620 32 -12.676000 2.541000 4.778000 107 " " K L 2 "LYS " " NZ " 7 1 2 1 40.54 1620 107 + 1621 43 -12.237000 -2.552000 9.071000 107 " " K L 2 "LYS " " H " 1 0 2 1 17.14 1621 107 + 1622 41 -13.041000 -2.904000 6.263000 107 " " K L 2 "LYS " " HA " 1 0 2 1 16.59 1622 107 + 1623 41 -12.703000 -0.440000 8.041000 107 " " K L 2 "LYS " " HB3" 1 0 2 1 20.12 1623 107 + 1624 41 -14.194000 -1.261000 7.780000 107 " " K L 2 "LYS " " HB2" 1 0 2 1 20.12 1624 107 + 1625 41 -14.278000 -0.617000 5.469000 107 " " K L 2 "LYS " " HG3" 1 0 2 1 27.28 1625 107 + 1626 41 -12.605000 -0.049000 5.506000 107 " " K L 2 "LYS " " HG2" 1 0 2 1 27.28 1626 107 + 1627 41 -13.331000 1.634000 7.293000 107 " " K L 2 "LYS " " HD3" 1 0 2 1 31.57 1627 107 + 1628 41 -14.997000 1.161000 6.957000 107 " " K L 2 "LYS " " HD2" 1 0 2 1 31.57 1628 107 + 1629 41 -14.540000 3.123000 5.632000 107 " " K L 2 "LYS " " HE3" 1 0 2 1 38.48 1629 107 + 1630 41 -14.654000 1.783000 4.549000 107 " " K L 2 "LYS " " HE2" 1 0 2 1 38.48 1630 107 + 1631 44 -12.223000 1.696000 4.461000 107 " " K L 2 "LYS " " HZ1" 1 0 2 1 40.54 1631 107 + 1632 44 -12.781000 3.178000 4.001000 107 " " K L 2 "LYS " " HZ2" 1 0 2 1 40.54 1632 107 + 1633 44 -12.113000 2.976000 5.495000 107 " " K L 2 "LYS " " HZ3" 1 0 2 1 40.54 1633 107 + 1634 25 -10.936000 -2.104000 5.107000 108 " " R L 2 "ARG " " N " 7 0 0 1 18.15 1634 108 + 1635 3 -9.654000 -1.787000 4.444000 108 " " R L 2 "ARG " " CA " 6 0 0 1 18.11 1635 108 + 1636 2 -9.904000 -1.208000 3.057000 108 " " R L 2 "ARG " " C " 6 0 0 1 24 1636 108 + 1637 15 -11.058000 -1.057000 2.648000 108 " " R L 2 "ARG " " O " 8 0 0 1 22.15 1637 108 + 1638 3 -8.723000 -3.019000 4.382000 108 " " R L 2 "ARG " " CB " 6 0 0 1 19.11 1638 108 + 1639 3 -9.308000 -4.258000 3.690000 108 " " R L 2 "ARG " " CG " 6 0 0 1 19.85 1639 108 + 1640 3 -8.220000 -5.085000 3.011000 108 " " R L 2 "ARG " " CD " 6 0 0 1 21.7 1640 108 + 1641 25 -7.625000 -4.385000 1.861000 108 " " R L 2 "ARG " " NE " 7 0 0 1 23.65 1641 108 + 1642 2 -6.433000 -4.652000 1.332000 108 " " R L 2 "ARG " " CZ " 6 0 0 1 25.37 1642 108 + 1643 25 -5.658000 -5.615000 1.834000 108 " " R L 2 "ARG " " NH1" 7 0 0 1 19.64 1643 108 + 1644 31 -6.013000 -3.947000 0.289000 108 " " R L 2 "ARG " " NH2" 7 1 0 1 22.54 1644 108 + 1645 43 -11.707000 -2.409000 4.530000 108 " " R L 2 "ARG " " H " 1 0 0 1 18.15 1645 108 + 1646 41 -9.153000 -1.022000 5.038000 108 " " R L 2 "ARG " " HA " 1 0 0 1 18.11 1646 108 + 1647 41 -8.410000 -3.285000 5.392000 108 " " R L 2 "ARG " " HB3" 1 0 0 1 19.11 1647 108 + 1648 41 -7.790000 -2.741000 3.893000 108 " " R L 2 "ARG " " HB2" 1 0 0 1 19.11 1648 108 + 1649 41 -10.043000 -3.946000 2.948000 108 " " R L 2 "ARG " " HG3" 1 0 0 1 19.85 1649 108 + 1650 41 -9.826000 -4.874000 4.425000 108 " " R L 2 "ARG " " HG2" 1 0 0 1 19.85 1650 108 + 1651 41 -8.640000 -6.035000 2.680000 108 " " R L 2 "ARG " " HD3" 1 0 0 1 21.7 1651 108 + 1652 41 -7.440000 -5.322000 3.735000 108 " " R L 2 "ARG " " HD2" 1 0 0 1 21.7 1652 108 + 1653 43 -8.198000 -3.650000 1.471000 108 " " R L 2 "ARG " " HE " 1 0 0 1 23.65 1653 108 + 1654 43 -4.756000 -5.805000 1.420000 108 " " R L 2 "ARG " "HH12" 1 0 0 1 19.64 1654 108 + 1655 43 -5.973000 -6.155000 2.628000 108 " " R L 2 "ARG " "HH11" 1 0 0 1 19.64 1655 108 + 1656 44 -5.110000 -4.140000 -0.121000 108 " " R L 2 "ARG " "HH22" 1 0 0 1 22.54 1656 108 + 1657 44 -6.596000 -3.217000 -0.095000 108 " " R L 2 "ARG " "HH21" 1 0 0 1 22.54 1657 108 + 1658 25 -8.829000 -0.876000 2.343000 109 " " T L 2 "THR " " N " 7 0 0 1 20.88 1658 109 + 1659 3 -8.950000 -0.417000 0.953000 109 " " T L 2 "THR " " CA " 6 0 0 1 18.89 1659 109 + 1660 2 -9.388000 -1.554000 0.014000 109 " " T L 2 "THR " " C " 6 0 0 1 19.37 1660 109 + 1661 15 -9.221000 -2.747000 0.305000 109 " " T L 2 "THR " " O " 8 0 0 1 19.63 1661 109 + 1662 3 -7.619000 0.204000 0.434000 109 " " T L 2 "THR " " CB " 6 0 0 1 21.72 1662 109 + 1663 16 -6.573000 -0.770000 0.512000 109 " " T L 2 "THR " " OG1" 8 0 0 1 22.31 1663 109 + 1664 3 -7.243000 1.446000 1.252000 109 " " T L 2 "THR " " CG2" 6 0 0 1 24.06 1664 109 + 1665 43 -7.909000 -0.938000 2.756000 109 " " T L 2 "THR " " H " 1 0 0 1 20.88 1665 109 + 1666 41 -9.716000 0.358000 0.921000 109 " " T L 2 "THR " " HA " 1 0 0 1 18.89 1666 109 + 1667 41 -7.750000 0.496000 -0.608000 109 " " T L 2 "THR " " HB " 1 0 0 1 21.72 1667 109 + 1668 42 -5.753000 -0.386000 0.192000 109 " " T L 2 "THR " " HG1" 1 0 0 1 22.31 1668 109 + 1669 41 -6.310000 1.863000 0.872000 109 " " T L 2 "THR " "HG21" 1 0 0 1 24.06 1669 109 + 1670 41 -8.035000 2.191000 1.168000 109 " " T L 2 "THR " "HG22" 1 0 0 1 24.06 1670 109 + 1671 41 -7.117000 1.168000 2.298000 109 " " T L 2 "THR " "HG23" 1 0 0 1 24.06 1671 109 + 1672 25 -9.944000 -1.174000 -1.128000 110 " " V L 2 "VAL " " N " 7 0 0 1 20.38 1672 110 + 1673 3 -10.332000 -2.152000 -2.146000 110 " " V L 2 "VAL " " CA " 6 0 0 1 19.13 1673 110 + 1674 2 -9.129000 -2.975000 -2.640000 110 " " V L 2 "VAL " " C " 6 0 0 1 22.18 1674 110 + 1675 15 -8.020000 -2.449000 -2.819000 110 " " V L 2 "VAL " " O " 8 0 0 1 18.81 1675 110 + 1676 3 -11.069000 -1.454000 -3.320000 110 " " V L 2 "VAL " " CB " 6 0 0 1 19.16 1676 110 + 1677 3 -11.302000 -2.414000 -4.479000 110 " " V L 2 "VAL " " CG1" 6 0 0 1 21.18 1677 110 + 1678 3 -12.405000 -0.942000 -2.831000 110 " " V L 2 "VAL " " CG2" 6 0 0 1 24.66 1678 110 + 1679 43 -10.107000 -0.194000 -1.309000 110 " " V L 2 "VAL " " H " 1 0 0 1 20.38 1679 110 + 1680 41 -11.035000 -2.845000 -1.684000 110 " " V L 2 "VAL " " HA " 1 0 0 1 19.13 1680 110 + 1681 41 -10.470000 -0.613000 -3.668000 110 " " V L 2 "VAL " " HB " 1 0 0 1 19.16 1681 110 + 1682 41 -11.820000 -1.893000 -5.284000 110 " " V L 2 "VAL " "HG11" 1 0 0 1 21.18 1682 110 + 1683 41 -10.344000 -2.784000 -4.844000 110 " " V L 2 "VAL " "HG12" 1 0 0 1 21.18 1683 110 + 1684 41 -11.909000 -3.253000 -4.140000 110 " " V L 2 "VAL " "HG13" 1 0 0 1 21.18 1684 110 + 1685 41 -12.928000 -0.450000 -3.651000 110 " " V L 2 "VAL " "HG21" 1 0 0 1 24.66 1685 110 + 1686 41 -13.004000 -1.777000 -2.467000 110 " " V L 2 "VAL " "HG22" 1 0 0 1 24.66 1686 110 + 1687 41 -12.247000 -0.229000 -2.022000 110 " " V L 2 "VAL " "HG23" 1 0 0 1 24.66 1687 110 + 1688 25 -9.363000 -4.270000 -2.824000 111 " " A L 2 "ALA " " N " 7 0 0 1 19.91 1688 111 + 1689 3 -8.375000 -5.170000 -3.396000 111 " " A L 2 "ALA " " CA " 6 0 0 1 21.36 1689 111 + 1690 2 -9.073000 -6.049000 -4.418000 111 " " A L 2 "ALA " " C " 6 0 0 1 20.81 1690 111 + 1691 15 -10.060000 -6.724000 -4.100000 111 " " A L 2 "ALA " " O " 8 0 0 1 20 1691 111 + 1692 3 -7.732000 -6.031000 -2.307000 111 " " A L 2 "ALA " " CB " 6 0 0 1 20.26 1692 111 + 1693 43 -10.256000 -4.664000 -2.563000 111 " " A L 2 "ALA " " H " 1 0 0 1 19.91 1693 111 + 1694 41 -7.602000 -4.585000 -3.894000 111 " " A L 2 "ALA " " HA " 1 0 0 1 21.36 1694 111 + 1695 41 -6.996000 -6.697000 -2.757000 111 " " A L 2 "ALA " " HB1" 1 0 0 1 20.26 1695 111 + 1696 41 -7.241000 -5.388000 -1.577000 111 " " A L 2 "ALA " " HB2" 1 0 0 1 20.26 1696 111 + 1697 41 -8.501000 -6.623000 -1.810000 111 " " A L 2 "ALA " " HB3" 1 0 0 1 20.26 1697 111 + 1698 25 -8.560000 -6.026000 -5.643000 112 " " A L 2 "ALA " " N " 7 0 0 1 20.22 1698 112 + 1699 3 -9.038000 -6.885000 -6.729000 112 " " A L 2 "ALA " " CA " 6 0 0 1 21.25 1699 112 + 1700 2 -8.658000 -8.347000 -6.507000 112 " " A L 2 "ALA " " C " 6 0 0 1 21.98 1700 112 + 1701 15 -7.540000 -8.626000 -6.057000 112 " " A L 2 "ALA " " O " 8 0 0 1 22.29 1701 112 + 1702 3 -8.458000 -6.399000 -8.077000 112 " " A L 2 "ALA " " CB " 6 0 0 1 23.09 1702 112 + 1703 43 -7.803000 -5.394000 -5.862000 112 " " A L 2 "ALA " " H " 1 0 0 1 20.22 1703 112 + 1704 41 -10.125000 -6.813000 -6.774000 112 " " A L 2 "ALA " " HA " 1 0 0 1 21.25 1704 112 + 1705 41 -8.817000 -7.042000 -8.881000 112 " " A L 2 "ALA " " HB1" 1 0 0 1 23.09 1705 112 + 1706 41 -8.778000 -5.374000 -8.262000 112 " " A L 2 "ALA " " HB2" 1 0 0 1 23.09 1706 112 + 1707 41 -7.369000 -6.438000 -8.040000 112 " " A L 2 "ALA " " HB3" 1 0 0 1 23.09 1707 112 + 1708 25 -9.566000 -9.280000 -6.865000 113 " " P L 2 "PRO " " N " 7 0 0 1 21.22 1708 113 + 1709 3 -9.259000 -10.702000 -6.765000 113 " " P L 2 "PRO " " CA " 6 0 0 1 22.08 1709 113 + 1710 2 -8.306000 -11.140000 -7.861000 113 " " P L 2 "PRO " " C " 6 0 0 1 22.76 1710 113 + 1711 15 -8.343000 -10.592000 -8.972000 113 " " P L 2 "PRO " " O " 8 0 0 1 22.37 1711 113 + 1712 3 -10.618000 -11.384000 -6.959000 113 " " P L 2 "PRO " " CB " 6 0 0 1 22.05 1712 113 + 1713 3 -11.443000 -10.417000 -7.738000 113 " " P L 2 "PRO " " CG " 6 0 0 1 21.48 1713 113 + 1714 3 -10.930000 -9.035000 -7.391000 113 " " P L 2 "PRO " " CD " 6 0 0 1 20.81 1714 113 + 1715 41 -8.848000 -10.938000 -5.783000 113 " " P L 2 "PRO " " HA " 1 0 0 1 22.08 1715 113 + 1716 41 -11.080000 -11.553000 -5.986000 113 " " P L 2 "PRO " " HB3" 1 0 0 1 22.05 1716 113 + 1717 41 -10.485000 -12.297000 -7.540000 113 " " P L 2 "PRO " " HB2" 1 0 0 1 22.05 1717 113 + 1718 41 -12.486000 -10.503000 -7.434000 113 " " P L 2 "PRO " " HG3" 1 0 0 1 21.48 1718 113 + 1719 41 -11.304000 -10.598000 -8.804000 113 " " P L 2 "PRO " " HG2" 1 0 0 1 21.48 1719 113 + 1720 41 -10.864000 -8.436000 -8.299000 113 " " P L 2 "PRO " " HD2" 1 0 0 1 20.81 1720 113 + 1721 41 -11.549000 -8.608000 -6.602000 113 " " P L 2 "PRO " " HD3" 1 0 0 1 20.81 1721 113 + 1722 25 -7.450000 -12.098000 -7.523000 114 " " S L 2 "SER " " N " 7 0 0 1 22.74 1722 114 + 1723 3 -6.746000 -12.902000 -8.516000 114 " " S L 2 "SER " " CA " 6 0 0 1 23.31 1723 114 + 1724 2 -7.648000 -14.086000 -8.846000 114 " " S L 2 "SER " " C " 6 0 0 1 24.12 1724 114 + 1725 15 -8.135000 -14.775000 -7.947000 114 " " S L 2 "SER " " O " 8 0 0 1 22.99 1725 114 + 1726 3 -5.405000 -13.378000 -7.959000 114 " " S L 2 "SER " " CB " 6 0 0 1 25.57 1726 114 + 1727 16 -4.570000 -12.255000 -7.673000 114 " " S L 2 "SER " " OG " 8 0 0 1 29.66 1727 114 + 1728 43 -7.267000 -12.291000 -6.549000 114 " " S L 2 "SER " " H " 1 0 0 1 22.74 1728 114 + 1729 41 -6.579000 -12.308000 -9.415000 114 " " S L 2 "SER " " HA " 1 0 0 1 23.31 1729 114 + 1730 41 -4.914000 -14.018000 -8.692000 114 " " S L 2 "SER " " HB3" 1 0 0 1 25.57 1730 114 + 1731 41 -5.573000 -13.948000 -7.045000 114 " " S L 2 "SER " " HB2" 1 0 0 1 25.57 1731 114 + 1732 42 -5.000000 -11.693000 -7.024000 114 " " S L 2 "SER " " HG " 1 0 0 1 29.66 1732 114 + 1733 25 -7.874000 -14.318000 -10.133000 115 " " V L 2 "VAL " " N " 7 0 2 1 17.87 1733 115 + 1734 3 -8.886000 -15.298000 -10.549000 115 " " V L 2 "VAL " " CA " 6 0 2 1 20.84 1734 115 + 1735 2 -8.201000 -16.466000 -11.254000 115 " " V L 2 "VAL " " C " 6 0 2 1 22.81 1735 115 + 1736 15 -7.331000 -16.258000 -12.107000 115 " " V L 2 "VAL " " O " 8 0 2 1 19.44 1736 115 + 1737 3 -9.953000 -14.667000 -11.479000 115 " " V L 2 "VAL " " CB " 6 0 2 1 20.66 1737 115 + 1738 3 -11.025000 -15.694000 -11.854000 115 " " V L 2 "VAL " " CG1" 6 0 2 1 20.38 1738 115 + 1739 3 -10.607000 -13.430000 -10.809000 115 " " V L 2 "VAL " " CG2" 6 0 2 1 21.44 1739 115 + 1740 43 -7.348000 -13.819000 -10.836000 115 " " V L 2 "VAL " " H " 1 0 2 1 17.87 1740 115 + 1741 41 -9.386000 -15.678000 -9.658000 115 " " V L 2 "VAL " " HA " 1 0 2 1 20.84 1741 115 + 1742 41 -9.459000 -14.339000 -12.394000 115 " " V L 2 "VAL " " HB " 1 0 2 1 20.66 1742 115 + 1743 41 -11.763000 -15.228000 -12.507000 115 " " V L 2 "VAL " "HG11" 1 0 2 1 20.38 1743 115 + 1744 41 -10.560000 -16.533000 -12.372000 115 " " V L 2 "VAL " "HG12" 1 0 2 1 20.38 1744 115 + 1745 41 -11.516000 -16.054000 -10.950000 115 " " V L 2 "VAL " "HG13" 1 0 2 1 20.38 1745 115 + 1746 41 -11.352000 -13.004000 -11.481000 115 " " V L 2 "VAL " "HG21" 1 0 2 1 21.44 1746 115 + 1747 41 -11.087000 -13.732000 -9.878000 115 " " V L 2 "VAL " "HG22" 1 0 2 1 21.44 1747 115 + 1748 41 -9.841000 -12.684000 -10.597000 115 " " V L 2 "VAL " "HG23" 1 0 2 1 21.44 1748 115 + 1749 25 -8.621000 -17.683000 -10.901000 116 " " F L 2 "PHE " " N " 7 0 2 1 21.52 1749 116 + 1750 3 -8.055000 -18.916000 -11.427000 116 " " F L 2 "PHE " " CA " 6 0 2 1 19.85 1750 116 + 1751 2 -9.210000 -19.857000 -11.763000 116 " " F L 2 "PHE " " C " 6 0 2 1 21.75 1751 116 + 1752 15 -10.240000 -19.846000 -11.079000 116 " " F L 2 "PHE " " O " 8 0 2 1 21.32 1752 116 + 1753 3 -7.147000 -19.596000 -10.383000 116 " " F L 2 "PHE " " CB " 6 0 2 1 18.72 1753 116 + 1754 2 -6.034000 -18.714000 -9.855000 116 " " F L 2 "PHE " " CG " 6 0 2 1 21.11 1754 116 + 1755 2 -4.760000 -18.766000 -10.410000 116 " " F L 2 "PHE " " CD1" 6 0 2 1 24.72 1755 116 + 1756 2 -6.258000 -17.873000 -8.763000 116 " " F L 2 "PHE " " CD2" 6 0 2 1 24.81 1756 116 + 1757 2 -3.723000 -17.952000 -9.912000 116 " " F L 2 "PHE " " CE1" 6 0 2 1 23.06 1757 116 + 1758 2 -5.241000 -17.054000 -8.257000 116 " " F L 2 "PHE " " CE2" 6 0 2 1 25.79 1758 116 + 1759 2 -3.974000 -17.105000 -8.821000 116 " " F L 2 "PHE " " CZ " 6 0 2 1 22.71 1759 116 + 1760 43 -9.372000 -17.784000 -10.233000 116 " " F L 2 "PHE " " H " 1 0 2 1 21.52 1760 116 + 1761 41 -7.481000 -18.702000 -12.329000 116 " " F L 2 "PHE " " HA " 1 0 2 1 19.85 1761 116 + 1762 41 -6.718000 -20.501000 -10.813000 116 " " F L 2 "PHE " " HB3" 1 0 2 1 18.72 1762 116 + 1763 41 -7.755000 -19.948000 -9.550000 116 " " F L 2 "PHE " " HB2" 1 0 2 1 18.72 1763 116 + 1764 41 -4.556000 -19.436000 -11.232000 116 " " F L 2 "PHE " " HD1" 1 0 2 1 24.72 1764 116 + 1765 41 -7.230000 -17.846000 -8.293000 116 " " F L 2 "PHE " " HD2" 1 0 2 1 24.81 1765 116 + 1766 41 -2.745000 -17.983000 -10.369000 116 " " F L 2 "PHE " " HE1" 1 0 2 1 23.06 1766 116 + 1767 41 -5.445000 -16.387000 -7.432000 116 " " F L 2 "PHE " " HE2" 1 0 2 1 25.79 1767 116 + 1768 41 -3.181000 -16.492000 -8.420000 116 " " F L 2 "PHE " " HZ " 1 0 2 1 22.71 1768 116 + 1769 25 -9.045000 -20.664000 -12.807000 117 " " I L 2 "ILE " " N " 7 0 2 1 17.67 1769 117 + 1770 3 -10.057000 -21.689000 -13.133000 117 " " I L 2 "ILE " " CA " 6 0 2 1 19.86 1770 117 + 1771 2 -9.432000 -23.086000 -13.231000 117 " " I L 2 "ILE " " C " 6 0 2 1 21.99 1771 117 + 1772 15 -8.311000 -23.220000 -13.705000 117 " " I L 2 "ILE " " O " 8 0 2 1 19.65 1772 117 + 1773 3 -10.888000 -21.325000 -14.420000 117 " " I L 2 "ILE " " CB " 6 0 2 1 18.54 1773 117 + 1774 3 -12.155000 -22.183000 -14.529000 117 " " I L 2 "ILE " " CG1" 6 0 2 1 19.17 1774 117 + 1775 3 -10.020000 -21.416000 -15.701000 117 " " I L 2 "ILE " " CG2" 6 0 2 1 19 1775 117 + 1776 3 -13.053000 -21.835000 -15.744000 117 " " I L 2 "ILE " " CD1" 6 0 2 1 17.17 1776 117 + 1777 43 -8.222000 -20.579000 -13.386000 117 " " I L 2 "ILE " " H " 1 0 2 1 17.67 1777 117 + 1778 41 -10.760000 -21.715000 -12.300000 117 " " I L 2 "ILE " " HA " 1 0 2 1 19.86 1778 117 + 1779 41 -11.207000 -20.288000 -14.317000 117 " " I L 2 "ILE " " HB " 1 0 2 1 18.54 1779 117 + 1780 41 -12.736000 -22.088000 -13.612000 117 " " I L 2 "ILE " "HG13" 1 0 2 1 19.17 1780 117 + 1781 41 -11.876000 -23.236000 -14.576000 117 " " I L 2 "ILE " "HG12" 1 0 2 1 19.17 1781 117 + 1782 41 -10.626000 -21.158000 -16.570000 117 " " I L 2 "ILE " "HG21" 1 0 2 1 19 1782 117 + 1783 41 -9.183000 -20.722000 -15.623000 117 " " I L 2 "ILE " "HG22" 1 0 2 1 19 1783 117 + 1784 41 -9.640000 -22.432000 -15.812000 117 " " I L 2 "ILE " "HG23" 1 0 2 1 19 1784 117 + 1785 41 -13.927000 -22.486000 -15.749000 117 " " I L 2 "ILE " "HD11" 1 0 2 1 17.17 1785 117 + 1786 41 -13.375000 -20.796000 -15.673000 117 " " I L 2 "ILE " "HD12" 1 0 2 1 17.17 1786 117 + 1787 41 -12.489000 -21.978000 -16.666000 117 " " I L 2 "ILE " "HD13" 1 0 2 1 17.17 1787 117 + 1788 25 -10.154000 -24.111000 -12.768000 118 " " F L 2 "PHE " " N " 7 0 2 1 18.25 1788 118 + 1789 3 -9.645000 -25.484000 -12.723000 118 " " F L 2 "PHE " " CA " 6 0 2 1 16.34 1789 118 + 1790 2 -10.636000 -26.402000 -13.414000 118 " " F L 2 "PHE " " C " 6 0 2 1 18.55 1790 118 + 1791 15 -11.797000 -26.471000 -12.993000 118 " " F L 2 "PHE " " O " 8 0 2 1 20.46 1791 118 + 1792 3 -9.453000 -25.980000 -11.279000 118 " " F L 2 "PHE " " CB " 6 0 2 1 16.8 1792 118 + 1793 2 -8.479000 -25.154000 -10.463000 118 " " F L 2 "PHE " " CG " 6 0 2 1 17.8 1793 118 + 1794 2 -7.114000 -25.462000 -10.448000 118 " " F L 2 "PHE " " CD1" 6 0 2 1 19.76 1794 118 + 1795 2 -8.932000 -24.085000 -9.689000 118 " " F L 2 "PHE " " CD2" 6 0 2 1 18.92 1795 118 + 1796 2 -6.216000 -24.710000 -9.672000 118 " " F L 2 "PHE " " CE1" 6 0 2 1 18.44 1796 118 + 1797 2 -8.040000 -23.319000 -8.915000 118 " " F L 2 "PHE " " CE2" 6 0 2 1 21.28 1797 118 + 1798 2 -6.689000 -23.641000 -8.907000 118 " " F L 2 "PHE " " CZ " 6 0 2 1 20.87 1798 118 + 1799 43 -11.093000 -23.955000 -12.430000 118 " " F L 2 "PHE " " H " 1 0 2 1 18.25 1799 118 + 1800 41 -8.690000 -25.529000 -13.247000 118 " " F L 2 "PHE " " HA " 1 0 2 1 16.34 1800 118 + 1801 41 -9.121000 -27.018000 -11.295000 118 " " F L 2 "PHE " " HB3" 1 0 2 1 16.8 1801 118 + 1802 41 -10.419000 -26.003000 -10.774000 118 " " F L 2 "PHE " " HB2" 1 0 2 1 16.8 1802 118 + 1803 41 -6.740000 -26.286000 -11.037000 118 " " F L 2 "PHE " " HD1" 1 0 2 1 19.76 1803 118 + 1804 41 -9.982000 -23.834000 -9.677000 118 " " F L 2 "PHE " " HD2" 1 0 2 1 18.92 1804 118 + 1805 41 -5.165000 -24.959000 -9.669000 118 " " F L 2 "PHE " " HE1" 1 0 2 1 18.44 1805 118 + 1806 41 -8.408000 -22.487000 -8.333000 118 " " F L 2 "PHE " " HE2" 1 0 2 1 21.28 1806 118 + 1807 41 -6.003000 -23.062000 -8.307000 118 " " F L 2 "PHE " " HZ " 1 0 2 1 20.87 1807 118 + 1808 25 -10.199000 -27.094000 -14.490000 119 " " P L 2 "PRO " " N " 7 0 0 1 20.08 1808 119 + 1809 3 -11.058000 -28.120000 -15.082000 119 " " P L 2 "PRO " " CA " 6 0 0 1 20.05 1809 119 + 1810 2 -11.235000 -29.290000 -14.113000 119 " " P L 2 "PRO " " C " 6 0 0 1 21.12 1810 119 + 1811 15 -10.505000 -29.371000 -13.116000 119 " " P L 2 "PRO " " O " 8 0 0 1 22.08 1811 119 + 1812 3 -10.276000 -28.569000 -16.330000 119 " " P L 2 "PRO " " CB " 6 0 0 1 20.4 1812 119 + 1813 3 -9.288000 -27.488000 -16.588000 119 " " P L 2 "PRO " " CG " 6 0 0 1 23.24 1813 119 + 1814 3 -8.935000 -26.941000 -15.235000 119 " " P L 2 "PRO " " CD " 6 0 0 1 22 1814 119 + 1815 41 -12.024000 -27.700000 -15.362000 119 " " P L 2 "PRO " " HA " 1 0 0 1 20.05 1815 119 + 1816 41 -10.958000 -28.645000 -17.177000 119 " " P L 2 "PRO " " HB3" 1 0 0 1 20.4 1816 119 + 1817 41 -9.748000 -29.497000 -16.111000 119 " " P L 2 "PRO " " HB2" 1 0 0 1 20.4 1817 119 + 1818 41 -9.756000 -26.705000 -17.184000 119 " " P L 2 "PRO " " HG3" 1 0 0 1 23.24 1818 119 + 1819 41 -8.397000 -27.915000 -17.049000 119 " " P L 2 "PRO " " HG2" 1 0 0 1 23.24 1819 119 + 1820 41 -8.172000 -27.573000 -14.780000 119 " " P L 2 "PRO " " HD2" 1 0 0 1 22 1820 119 + 1821 41 -8.699000 -25.881000 -15.327000 119 " " P L 2 "PRO " " HD3" 1 0 0 1 22 1821 119 + 1822 25 -12.231000 -30.160000 -14.366000 120 " " P L 2 "PRO " " N " 7 0 0 1 23.87 1822 120 + 1823 3 -12.364000 -31.365000 -13.548000 120 " " P L 2 "PRO " " CA " 6 0 0 1 21.04 1823 120 + 1824 2 -11.147000 -32.276000 -13.729000 120 " " P L 2 "PRO " " C " 6 0 0 1 21.97 1824 120 + 1825 15 -10.531000 -32.288000 -14.811000 120 " " P L 2 "PRO " " O " 8 0 0 1 21 1825 120 + 1826 3 -13.622000 -32.042000 -14.109000 120 " " P L 2 "PRO " " CB " 6 0 0 1 24.08 1826 120 + 1827 3 -13.854000 -31.427000 -15.458000 120 " " P L 2 "PRO " " CG " 6 0 0 1 24.03 1827 120 + 1828 3 -13.296000 -30.050000 -15.385000 120 " " P L 2 "PRO " " CD " 6 0 0 1 21.77 1828 120 + 1829 41 -12.500000 -31.106000 -12.498000 120 " " P L 2 "PRO " " HA " 1 0 0 1 21.04 1829 120 + 1830 41 -14.470000 -31.823000 -13.461000 120 " " P L 2 "PRO " " HB3" 1 0 0 1 24.08 1830 120 + 1831 41 -13.437000 -33.110000 -14.225000 120 " " P L 2 "PRO " " HB2" 1 0 0 1 24.08 1831 120 + 1832 41 -14.925000 -31.374000 -15.652000 120 " " P L 2 "PRO " " HG3" 1 0 0 1 24.03 1832 120 + 1833 41 -13.314000 -31.997000 -16.214000 120 " " P L 2 "PRO " " HG2" 1 0 0 1 24.03 1833 120 + 1834 41 -12.850000 -29.791000 -16.345000 120 " " P L 2 "PRO " " HD2" 1 0 0 1 21.77 1834 120 + 1835 41 -14.067000 -29.367000 -15.028000 120 " " P L 2 "PRO " " HD3" 1 0 0 1 21.77 1835 120 + 1836 25 -10.801000 -33.013000 -12.681000 121 " " S L 2 "SER " " N " 7 0 0 1 19.5 1836 121 + 1837 3 -9.734000 -34.013000 -12.777000 121 " " S L 2 "SER " " CA " 6 0 0 1 24.78 1837 121 + 1838 2 -10.187000 -35.213000 -13.609000 121 " " S L 2 "SER " " C " 6 0 0 1 23.2 1838 121 + 1839 15 -11.380000 -35.525000 -13.672000 121 " " S L 2 "SER " " O " 8 0 0 1 23.71 1839 121 + 1840 3 -9.279000 -34.466000 -11.381000 121 " " S L 2 "SER " " CB " 6 0 0 1 23.89 1840 121 + 1841 16 -10.321000 -35.112000 -10.664000 121 " " S L 2 "SER " " OG " 8 0 0 1 24.52 1841 121 + 1842 43 -11.276000 -32.890000 -11.798000 121 " " S L 2 "SER " " H " 1 0 0 1 19.5 1842 121 + 1843 41 -8.883000 -33.554000 -13.279000 121 " " S L 2 "SER " " HA " 1 0 0 1 24.78 1843 121 + 1844 41 -8.931000 -33.602000 -10.815000 121 " " S L 2 "SER " " HB3" 1 0 0 1 23.89 1844 121 + 1845 41 -8.431000 -35.144000 -11.478000 121 " " S L 2 "SER " " HB2" 1 0 0 1 23.89 1845 121 + 1846 42 -9.994000 -35.390000 -9.805000 121 " " S L 2 "SER " " HG " 1 0 0 1 24.52 1846 121 + 1847 25 -9.232000 -35.887000 -14.247000 122 " " D L 2 "ASP " " N " 7 0 1 1 25.67 1847 122 + 1848 3 -9.527000 -37.106000 -14.994000 122 " " D L 2 "ASP " " CA " 6 0 1 1 29.93 1848 122 + 1849 2 -10.107000 -38.176000 -14.078000 122 " " D L 2 "ASP " " C " 6 0 1 1 27.82 1849 122 + 1850 15 -11.006000 -38.924000 -14.485000 122 " " D L 2 "ASP " " O " 8 0 1 1 27.69 1850 122 + 1851 3 -8.273000 -37.631000 -15.703000 122 " " D L 2 "ASP " " CB " 6 0 1 1 34.63 1851 122 + 1852 2 -7.873000 -36.779000 -16.902000 122 " " D L 2 "ASP " " CG " 6 0 1 1 39.54 1852 122 + 1853 15 -8.756000 -36.181000 -17.564000 122 " " D L 2 "ASP " " OD1" 8 0 1 1 38.17 1853 122 + 1854 18 -6.661000 -36.716000 -17.185000 122 " " D L 2 "ASP " " OD2" 8 -1 1 1 43.02 1854 122 + 1855 43 -8.278000 -35.557000 -14.221000 122 " " D L 2 "ASP " " H " 1 0 1 1 25.67 1855 122 + 1856 41 -10.272000 -36.868000 -15.753000 122 " " D L 2 "ASP " " HA " 1 0 1 1 29.93 1856 122 + 1857 41 -8.444000 -38.657000 -16.029000 122 " " D L 2 "ASP " " HB3" 1 0 1 1 34.63 1857 122 + 1858 41 -7.446000 -37.670000 -14.994000 122 " " D L 2 "ASP " " HB2" 1 0 1 1 34.63 1858 122 + 1859 25 -9.601000 -38.224000 -12.842000 123 " " E L 2 "GLU " " N " 7 0 1 1 25.62 1859 123 + 1860 3 -10.099000 -39.151000 -11.824000 123 " " E L 2 "GLU " " CA " 6 0 1 1 32.08 1860 123 + 1861 2 -11.584000 -38.933000 -11.546000 123 " " E L 2 "GLU " " C " 6 0 1 1 30.33 1861 123 + 1862 15 -12.359000 -39.894000 -11.496000 123 " " E L 2 "GLU " " O " 8 0 1 1 33.08 1862 123 + 1863 3 -9.295000 -39.037000 -10.522000 123 " " E L 2 "GLU " " CB " 6 0 1 1 33.45 1863 123 + 1864 3 -9.739000 -40.021000 -9.434000 123 " " E L 2 "GLU " " CG " 6 0 1 1 39.73 1864 123 + 1865 2 -9.043000 -39.814000 -8.089000 123 " " E L 2 "GLU " " CD " 6 0 1 1 43.64 1865 123 + 1866 15 -8.323000 -38.800000 -7.905000 123 " " E L 2 "GLU " " OE1" 8 0 1 1 47.31 1866 123 + 1867 18 -9.232000 -40.682000 -7.206000 123 " " E L 2 "GLU " " OE2" 8 -1 1 1 49.02 1867 123 + 1868 43 -8.846000 -37.606000 -12.581000 123 " " E L 2 "GLU " " H " 1 0 1 1 25.62 1868 123 + 1869 41 -9.976000 -40.165000 -12.206000 123 " " E L 2 "GLU " " HA " 1 0 1 1 32.08 1869 123 + 1870 41 -9.368000 -38.019000 -10.140000 123 " " E L 2 "GLU " " HB3" 1 0 1 1 33.45 1870 123 + 1871 41 -8.237000 -39.188000 -10.736000 123 " " E L 2 "GLU " " HB2" 1 0 1 1 33.45 1871 123 + 1872 41 -9.566000 -41.041000 -9.777000 123 " " E L 2 "GLU " " HG3" 1 0 1 1 39.73 1872 123 + 1873 41 -10.818000 -39.947000 -9.298000 123 " " E L 2 "GLU " " HG2" 1 0 1 1 39.73 1873 123 + 1874 25 -11.984000 -37.675000 -11.354000 124 " " Q L 2 "GLN " " N " 7 0 1 1 28.97 1874 124 + 1875 3 -13.401000 -37.394000 -11.156000 124 " " Q L 2 "GLN " " CA " 6 0 1 1 25.35 1875 124 + 1876 2 -14.225000 -37.737000 -12.401000 124 " " Q L 2 "GLN " " C " 6 0 1 1 21.92 1876 124 + 1877 15 -15.270000 -38.366000 -12.300000 124 " " Q L 2 "GLN " " O " 8 0 1 1 23.61 1877 124 + 1878 3 -13.655000 -35.954000 -10.720000 124 " " Q L 2 "GLN " " CB " 6 0 1 1 20.4 1878 124 + 1879 3 -15.108000 -35.742000 -10.334000 124 " " Q L 2 "GLN " " CG " 6 0 1 1 22.14 1879 124 + 1880 2 -15.455000 -34.301000 -10.061000 124 " " Q L 2 "GLN " " CD " 6 0 1 1 23.47 1880 124 + 1881 15 -14.772000 -33.377000 -10.526000 124 " " Q L 2 "GLN " " OE1" 8 0 1 1 21.61 1881 124 + 1882 25 -16.518000 -34.095000 -9.279000 124 " " Q L 2 "GLN " " NE2" 7 0 1 1 23.53 1882 124 + 1883 43 -11.307000 -36.925000 -11.347000 124 " " Q L 2 "GLN " " H " 1 0 1 1 28.97 1883 124 + 1884 41 -13.749000 -38.041000 -10.351000 124 " " Q L 2 "GLN " " HA " 1 0 1 1 25.35 1884 124 + 1885 41 -13.393000 -35.277000 -11.533000 124 " " Q L 2 "GLN " " HB3" 1 0 1 1 20.4 1885 124 + 1886 41 -13.015000 -35.714000 -9.871000 124 " " Q L 2 "GLN " " HB2" 1 0 1 1 20.4 1886 124 + 1887 41 -15.340000 -36.343000 -9.455000 124 " " Q L 2 "GLN " " HG3" 1 0 1 1 22.14 1887 124 + 1888 41 -15.752000 -36.125000 -11.125000 124 " " Q L 2 "GLN " " HG2" 1 0 1 1 22.14 1888 124 + 1889 43 -16.806000 -33.153000 -9.056000 124 " " Q L 2 "GLN " "HE22" 1 0 1 1 23.53 1889 124 + 1890 43 -17.034000 -34.881000 -8.911000 124 " " Q L 2 "GLN " "HE21" 1 0 1 1 23.53 1890 124 + 1891 25 -13.740000 -37.340000 -13.568000 125 " " L L 2 "LEU " " N " 7 0 1 1 23.37 1891 125 + 1892 3 -14.422000 -37.657000 -14.817000 125 " " L L 2 "LEU " " CA " 6 0 1 1 29.14 1892 125 + 1893 2 -14.732000 -39.157000 -14.949000 125 " " L L 2 "LEU " " C " 6 0 1 1 32.83 1893 125 + 1894 15 -15.832000 -39.530000 -15.370000 125 " " L L 2 "LEU " " O " 8 0 1 1 29.75 1894 125 + 1895 3 -13.612000 -37.140000 -16.010000 125 " " L L 2 "LEU " " CB " 6 0 1 1 31.06 1895 125 + 1896 3 -13.651000 -35.625000 -16.227000 125 " " L L 2 "LEU " " CG " 6 0 1 1 29.98 1896 125 + 1897 3 -12.693000 -35.215000 -17.341000 125 " " L L 2 "LEU " " CD1" 6 0 1 1 31.53 1897 125 + 1898 3 -15.073000 -35.153000 -16.542000 125 " " L L 2 "LEU " " CD2" 6 0 1 1 28.85 1898 125 + 1899 43 -12.883000 -36.807000 -13.604000 125 " " L L 2 "LEU " " H " 1 0 1 1 23.37 1899 125 + 1900 41 -15.374000 -37.126000 -14.813000 125 " " L L 2 "LEU " " HA " 1 0 1 1 29.14 1900 125 + 1901 41 -13.947000 -37.642000 -16.917000 125 " " L L 2 "LEU " " HB3" 1 0 1 1 31.06 1901 125 + 1902 41 -12.576000 -37.463000 -15.909000 125 " " L L 2 "LEU " " HB2" 1 0 1 1 31.06 1902 125 + 1903 41 -13.328000 -35.141000 -15.305000 125 " " L L 2 "LEU " " HG " 1 0 1 1 29.98 1903 125 + 1904 41 -12.736000 -34.135000 -17.479000 125 " " L L 2 "LEU " "HD11" 1 0 1 1 31.53 1904 125 + 1905 41 -11.677000 -35.506000 -17.073000 125 " " L L 2 "LEU " "HD12" 1 0 1 1 31.53 1905 125 + 1906 41 -12.980000 -35.711000 -18.268000 125 " " L L 2 "LEU " "HD13" 1 0 1 1 31.53 1906 125 + 1907 41 -15.073000 -34.073000 -16.692000 125 " " L L 2 "LEU " "HD21" 1 0 1 1 28.85 1907 125 + 1908 41 -15.427000 -35.645000 -17.448000 125 " " L L 2 "LEU " "HD22" 1 0 1 1 28.85 1908 125 + 1909 41 -15.732000 -35.404000 -15.711000 125 " " L L 2 "LEU " "HD23" 1 0 1 1 28.85 1909 125 + 1910 25 -13.771000 -40.004000 -14.571000 126 " " K L 2 "LYS " " N " 7 0 1 1 36.78 1910 126 + 1911 3 -13.972000 -41.463000 -14.540000 126 " " K L 2 "LYS " " CA " 6 0 1 1 41.03 1911 126 + 1912 2 -15.189000 -41.878000 -13.717000 126 " " K L 2 "LYS " " C " 6 0 1 1 40.37 1912 126 + 1913 15 -15.885000 -42.828000 -14.072000 126 " " K L 2 "LYS " " O " 8 0 1 1 41.78 1913 126 + 1914 3 -12.734000 -42.174000 -13.994000 126 " " K L 2 "LYS " " CB " 6 0 1 1 45.02 1914 126 + 1915 3 -11.699000 -42.525000 -15.043000 126 " " K L 2 "LYS " " CG " 6 0 1 1 52.3 1915 126 + 1916 3 -10.572000 -43.346000 -14.439000 126 " " K L 2 "LYS " " CD " 6 0 1 1 56.86 1916 126 + 1917 3 -9.535000 -43.705000 -15.490000 126 " " K L 2 "LYS " " CE " 6 0 1 1 59.42 1917 126 + 1918 32 -8.429000 -44.527000 -14.921000 126 " " K L 2 "LYS " " NZ " 7 1 1 1 61.26 1918 126 + 1919 43 -12.867000 -39.650000 -14.293000 126 " " K L 2 "LYS " " H " 1 0 1 1 36.78 1919 126 + 1920 41 -14.129000 -41.802000 -15.564000 126 " " K L 2 "LYS " " HA " 1 0 1 1 41.03 1920 126 + 1921 41 -13.039000 -43.080000 -13.471000 126 " " K L 2 "LYS " " HB3" 1 0 1 1 45.02 1921 126 + 1922 41 -12.273000 -41.555000 -13.224000 126 " " K L 2 "LYS " " HB2" 1 0 1 1 45.02 1922 126 + 1923 41 -11.292000 -41.609000 -15.472000 126 " " K L 2 "LYS " " HG3" 1 0 1 1 52.3 1923 126 + 1924 41 -12.172000 -43.093000 -15.844000 126 " " K L 2 "LYS " " HG2" 1 0 1 1 52.3 1924 126 + 1925 41 -10.980000 -44.259000 -14.005000 126 " " K L 2 "LYS " " HD3" 1 0 1 1 56.86 1925 126 + 1926 41 -10.097000 -42.777000 -13.640000 126 " " K L 2 "LYS " " HD2" 1 0 1 1 56.86 1926 126 + 1927 41 -9.124000 -42.792000 -15.920000 126 " " K L 2 "LYS " " HE3" 1 0 1 1 59.42 1927 126 + 1928 41 -10.015000 -44.254000 -16.300000 126 " " K L 2 "LYS " " HE2" 1 0 1 1 59.42 1928 126 + 1929 44 -8.286000 -44.276000 -13.953000 126 " " K L 2 "LYS " " HZ1" 1 0 1 1 61.26 1929 126 + 1930 44 -8.670000 -45.506000 -14.982000 126 " " K L 2 "LYS " " HZ2" 1 0 1 1 61.26 1930 126 + 1931 44 -7.580000 -44.357000 -15.441000 126 " " K L 2 "LYS " " HZ3" 1 0 1 1 61.26 1931 126 + 1932 25 -15.444000 -41.156000 -12.626000 127 " " S L 2 "SER " " N " 7 0 1 1 39.2 1932 127 + 1933 3 -16.535000 -41.480000 -11.708000 127 " " S L 2 "SER " " CA " 6 0 1 1 38.47 1933 127 + 1934 2 -17.918000 -41.024000 -12.186000 127 " " S L 2 "SER " " C " 6 0 1 1 35.99 1934 127 + 1935 15 -18.916000 -41.325000 -11.535000 127 " " S L 2 "SER " " O " 8 0 1 1 32.18 1935 127 + 1936 3 -16.252000 -40.916000 -10.312000 127 " " S L 2 "SER " " CB " 6 0 1 1 39.46 1936 127 + 1937 16 -16.386000 -39.501000 -10.286000 127 " " S L 2 "SER " " OG " 8 0 1 1 37.88 1937 127 + 1938 43 -14.874000 -40.351000 -12.408000 127 " " S L 2 "SER " " H " 1 0 1 1 39.2 1938 127 + 1939 41 -16.567000 -42.566000 -11.616000 127 " " S L 2 "SER " " HA " 1 0 1 1 38.47 1939 127 + 1940 41 -15.242000 -41.190000 -10.008000 127 " " S L 2 "SER " " HB3" 1 0 1 1 39.46 1940 127 + 1941 41 -16.943000 -41.359000 -9.595000 127 " " S L 2 "SER " " HB2" 1 0 1 1 39.46 1941 127 + 1942 42 -15.954000 -39.124000 -11.056000 127 " " S L 2 "SER " " HG " 1 0 1 1 37.88 1942 127 + 1943 25 -17.973000 -40.297000 -13.305000 128 " " G L 2 "GLY " " N " 7 0 0 1 35.53 1943 128 + 1944 3 -19.254000 -39.892000 -13.915000 128 " " G L 2 "GLY " " CA " 6 0 0 1 31.91 1944 128 + 1945 2 -19.668000 -38.440000 -13.693000 128 " " G L 2 "GLY " " C " 6 0 0 1 30.05 1945 128 + 1946 15 -20.736000 -38.006000 -14.147000 128 " " G L 2 "GLY " " O " 8 0 0 1 25.1 1946 128 + 1947 43 -17.120000 -40.007000 -13.761000 128 " " G L 2 "GLY " " H " 1 0 0 1 35.53 1947 128 + 1948 41 -20.046000 -40.550000 -13.559000 128 " " G L 2 "GLY " " HA3" 1 0 0 1 31.91 1948 128 + 1949 41 -19.224000 -40.098000 -14.985000 128 " " G L 2 "GLY " " HA2" 1 0 0 1 31.91 1949 128 + 1950 25 -18.815000 -37.679000 -13.012000 129 " " T L 2 "THR " " N " 7 0 2 1 27.34 1950 129 + 1951 3 -19.138000 -36.304000 -12.653000 129 " " T L 2 "THR " " CA " 6 0 2 1 26.13 1951 129 + 1952 2 -18.000000 -35.369000 -13.041000 129 " " T L 2 "THR " " C " 6 0 2 1 25.2 1952 129 + 1953 15 -16.845000 -35.787000 -13.126000 129 " " T L 2 "THR " " O " 8 0 2 1 26.25 1953 129 + 1954 3 -19.457000 -36.189000 -11.142000 129 " " T L 2 "THR " " CB " 6 0 2 1 28.76 1954 129 + 1955 16 -20.535000 -37.076000 -10.823000 129 " " T L 2 "THR " " OG1" 8 0 2 1 29.06 1955 129 + 1956 3 -19.878000 -34.771000 -10.768000 129 " " T L 2 "THR " " CG2" 6 0 2 1 29.82 1956 129 + 1957 43 -17.919000 -38.051000 -12.731000 129 " " T L 2 "THR " " H " 1 0 2 1 27.34 1957 129 + 1958 41 -20.026000 -36.007000 -13.211000 129 " " T L 2 "THR " " HA " 1 0 2 1 26.13 1958 129 + 1959 41 -18.576000 -36.469000 -10.564000 129 " " T L 2 "THR " " HB " 1 0 2 1 28.76 1959 129 + 1960 42 -20.280000 -37.978000 -11.032000 129 " " T L 2 "THR " " HG1" 1 0 2 1 29.06 1960 129 + 1961 41 -20.095000 -34.725000 -9.701000 129 " " T L 2 "THR " "HG21" 1 0 2 1 29.82 1961 129 + 1962 41 -19.071000 -34.078000 -11.004000 129 " " T L 2 "THR " "HG22" 1 0 2 1 29.82 1962 129 + 1963 41 -20.770000 -34.496000 -11.331000 129 " " T L 2 "THR " "HG23" 1 0 2 1 29.82 1963 129 + 1964 25 -18.345000 -34.107000 -13.286000 130 " " A L 2 "ALA " " N " 7 0 2 1 24.36 1964 130 + 1965 3 -17.377000 -33.079000 -13.622000 130 " " A L 2 "ALA " " CA " 6 0 2 1 23.51 1965 130 + 1966 2 -17.625000 -31.836000 -12.777000 130 " " A L 2 "ALA " " C " 6 0 2 1 25.26 1966 130 + 1967 15 -18.657000 -31.170000 -12.938000 130 " " A L 2 "ALA " " O " 8 0 2 1 25.58 1967 130 + 1968 3 -17.479000 -32.736000 -15.097000 130 " " A L 2 "ALA " " CB " 6 0 2 1 23.64 1968 130 + 1969 43 -19.316000 -33.831000 -13.242000 130 " " A L 2 "ALA " " H " 1 0 2 1 24.36 1969 130 + 1970 41 -16.375000 -33.454000 -13.414000 130 " " A L 2 "ALA " " HA " 1 0 2 1 23.51 1970 130 + 1971 41 -16.750000 -31.964000 -15.342000 130 " " A L 2 "ALA " " HB1" 1 0 2 1 23.64 1971 130 + 1972 41 -17.278000 -33.627000 -15.692000 130 " " A L 2 "ALA " " HB2" 1 0 2 1 23.64 1972 130 + 1973 41 -18.482000 -32.371000 -15.317000 130 " " A L 2 "ALA " " HB3" 1 0 2 1 23.64 1973 130 + 1974 25 -16.691000 -31.541000 -11.872000 131 " " S L 2 "SER " " N " 7 0 2 1 23.07 1974 131 + 1975 3 -16.703000 -30.290000 -11.110000 131 " " S L 2 "SER " " CA " 6 0 2 1 23.83 1975 131 + 1976 2 -15.665000 -29.323000 -11.663000 131 " " S L 2 "SER " " C " 6 0 2 1 23.69 1976 131 + 1977 15 -14.487000 -29.675000 -11.794000 131 " " S L 2 "SER " " O " 8 0 2 1 21.48 1977 131 + 1978 3 -16.465000 -30.536000 -9.615000 131 " " S L 2 "SER " " CB " 6 0 2 1 26.91 1978 131 + 1979 16 -17.468000 -31.381000 -9.074000 131 " " S L 2 "SER " " OG " 8 0 2 1 27.92 1979 131 + 1980 43 -15.940000 -32.191000 -11.691000 131 " " S L 2 "SER " " H " 1 0 2 1 23.07 1980 131 + 1981 41 -17.686000 -29.833000 -11.225000 131 " " S L 2 "SER " " HA " 1 0 2 1 23.83 1981 131 + 1982 41 -16.469000 -29.583000 -9.085000 131 " " S L 2 "SER " " HB3" 1 0 2 1 26.91 1982 131 + 1983 41 -15.487000 -30.997000 -9.474000 131 " " S L 2 "SER " " HB2" 1 0 2 1 26.91 1983 131 + 1984 42 -18.186000 -30.846000 -8.729000 131 " " S L 2 "SER " " HG " 1 0 2 1 27.92 1984 131 + 1985 25 -16.120000 -28.111000 -11.996000 132 " " V L 2 "VAL " " N " 7 0 2 1 20.98 1985 132 + 1986 3 -15.250000 -27.042000 -12.462000 132 " " V L 2 "VAL " " CA " 6 0 2 1 20.53 1986 132 + 1987 2 -15.181000 -25.974000 -11.380000 132 " " V L 2 "VAL " " C " 6 0 2 1 18.2 1987 132 + 1988 15 -16.233000 -25.533000 -10.891000 132 " " V L 2 "VAL " " O " 8 0 2 1 23.62 1988 132 + 1989 3 -15.763000 -26.393000 -13.764000 132 " " V L 2 "VAL " " CB " 6 0 2 1 18.67 1989 132 + 1990 3 -14.673000 -25.496000 -14.367000 132 " " V L 2 "VAL " " CG1" 6 0 2 1 20.23 1990 132 + 1991 3 -16.172000 -27.458000 -14.788000 132 " " V L 2 "VAL " " CG2" 6 0 2 1 20.81 1991 132 + 1992 43 -17.107000 -27.906000 -11.929000 132 " " V L 2 "VAL " " H " 1 0 2 1 20.98 1992 132 + 1993 41 -14.251000 -27.443000 -12.632000 132 " " V L 2 "VAL " " HA " 1 0 2 1 20.53 1993 132 + 1994 41 -16.633000 -25.779000 -13.530000 132 " " V L 2 "VAL " " HB " 1 0 2 1 18.67 1994 132 + 1995 41 -15.043000 -25.041000 -15.286000 132 " " V L 2 "VAL " "HG11" 1 0 2 1 20.23 1995 132 + 1996 41 -14.411000 -24.713000 -13.655000 132 " " V L 2 "VAL " "HG12" 1 0 2 1 20.23 1996 132 + 1997 41 -13.790000 -26.095000 -14.589000 132 " " V L 2 "VAL " "HG13" 1 0 2 1 20.23 1997 132 + 1998 41 -16.530000 -26.972000 -15.696000 132 " " V L 2 "VAL " "HG21" 1 0 2 1 20.81 1998 132 + 1999 41 -15.311000 -28.083000 -15.026000 132 " " V L 2 "VAL " "HG22" 1 0 2 1 20.81 1999 132 + 2000 41 -16.966000 -28.077000 -14.371000 132 " " V L 2 "VAL " "HG23" 1 0 2 1 20.81 2000 132 + 2001 25 -13.962000 -25.558000 -11.016000 133 " " V L 2 "VAL " " N " 7 0 2 1 17.57 2001 133 + 2002 3 -13.766000 -24.633000 -9.901000 133 " " V L 2 "VAL " " CA " 6 0 2 1 18.91 2002 133 + 2003 2 -13.219000 -23.295000 -10.353000 133 " " V L 2 "VAL " " C " 6 0 2 1 24.4 2003 133 + 2004 15 -12.226000 -23.212000 -11.089000 133 " " V L 2 "VAL " " O " 8 0 2 1 24.9 2004 133 + 2005 3 -12.885000 -25.254000 -8.768000 133 " " V L 2 "VAL " " CB " 6 0 2 1 19.28 2005 133 + 2006 3 -12.615000 -24.233000 -7.619000 133 " " V L 2 "VAL " " CG1" 6 0 2 1 19.68 2006 133 + 2007 3 -13.556000 -26.509000 -8.217000 133 " " V L 2 "VAL " " CG2" 6 0 2 1 22.3 2007 133 + 2008 43 -13.147000 -25.884000 -11.516000 133 " " V L 2 "VAL " " H " 1 0 2 1 17.57 2008 133 + 2009 41 -14.749000 -24.444000 -9.470000 133 " " V L 2 "VAL " " HA " 1 0 2 1 18.91 2009 133 + 2010 41 -11.927000 -25.542000 -9.200000 133 " " V L 2 "VAL " " HB " 1 0 2 1 19.28 2010 133 + 2011 41 -12.000000 -24.703000 -6.852000 133 " " V L 2 "VAL " "HG11" 1 0 2 1 19.68 2011 133 + 2012 41 -12.094000 -23.364000 -8.020000 133 " " V L 2 "VAL " "HG12" 1 0 2 1 19.68 2012 133 + 2013 41 -13.563000 -23.918000 -7.182000 133 " " V L 2 "VAL " "HG13" 1 0 2 1 19.68 2013 133 + 2014 41 -12.937000 -26.936000 -7.428000 133 " " V L 2 "VAL " "HG21" 1 0 2 1 22.3 2014 133 + 2015 41 -14.534000 -26.250000 -7.811000 133 " " V L 2 "VAL " "HG22" 1 0 2 1 22.3 2015 133 + 2016 41 -13.677000 -27.238000 -9.018000 133 " " V L 2 "VAL " "HG23" 1 0 2 1 22.3 2016 133 + 2017 25 -13.879000 -22.242000 -9.904000 134 " " C L 2 "CYS " " N " 7 0 2 1 19.87 2017 134 + 2018 3 -13.383000 -20.897000 -10.105000 134 " " C L 2 "CYS " " CA " 6 0 2 1 21.53 2018 134 + 2019 2 -12.971000 -20.316000 -8.757000 134 " " C L 2 "CYS " " C " 6 0 2 1 23.39 2019 134 + 2020 15 -13.755000 -20.345000 -7.799000 134 " " C L 2 "CYS " " O " 8 0 2 1 22.96 2020 134 + 2021 3 -14.476000 -20.027000 -10.720000 134 " " C L 2 "CYS " " CB " 6 0 2 1 21.67 2021 134 + 2022 49 -13.827000 -18.441000 -11.194000 134 " " C L 2 "CYS " " SG " 16 0 2 1 27.54 2022 134 + 2023 43 -14.750000 -22.366000 -9.408000 134 " " C L 2 "CYS " " H " 1 0 2 1 19.87 2023 134 + 2024 41 -12.520000 -20.922000 -10.770000 134 " " C L 2 "CYS " " HA " 1 0 2 1 21.53 2024 134 + 2025 41 -15.280000 -19.889000 -9.997000 134 " " C L 2 "CYS " " HB3" 1 0 2 1 21.67 2025 134 + 2026 41 -14.888000 -20.527000 -11.596000 134 " " C L 2 "CYS " " HB2" 1 0 2 1 21.67 2026 134 + 2027 25 -11.742000 -19.803000 -8.691000 135 " " L L 2 "LEU " " N " 7 0 2 1 21.5 2027 135 + 2028 3 -11.166000 -19.299000 -7.455000 135 " " L L 2 "LEU " " CA " 6 0 2 1 20.64 2028 135 + 2029 2 -10.938000 -17.790000 -7.558000 135 " " L L 2 "LEU " " C " 6 0 2 1 20.85 2029 135 + 2030 15 -10.338000 -17.323000 -8.525000 135 " " L L 2 "LEU " " O " 8 0 2 1 21.49 2030 135 + 2031 3 -9.834000 -20.023000 -7.139000 135 " " L L 2 "LEU " " CB " 6 0 2 1 22.73 2031 135 + 2032 3 -9.011000 -19.422000 -5.994000 135 " " L L 2 "LEU " " CG " 6 0 2 1 19.06 2032 135 + 2033 3 -9.791000 -19.533000 -4.664000 135 " " L L 2 "LEU " " CD1" 6 0 2 1 20.73 2033 135 + 2034 3 -7.660000 -20.132000 -5.862000 135 " " L L 2 "LEU " " CD2" 6 0 2 1 23.3 2034 135 + 2035 43 -11.170000 -19.753000 -9.522000 135 " " L L 2 "LEU " " H " 1 0 2 1 21.5 2035 135 + 2036 41 -11.867000 -19.490000 -6.642000 135 " " L L 2 "LEU " " HA " 1 0 2 1 20.64 2036 135 + 2037 41 -9.222000 -20.061000 -8.040000 135 " " L L 2 "LEU " " HB3" 1 0 2 1 22.73 2037 135 + 2038 41 -10.037000 -21.072000 -6.925000 135 " " L L 2 "LEU " " HB2" 1 0 2 1 22.73 2038 135 + 2039 41 -8.833000 -18.368000 -6.208000 135 " " L L 2 "LEU " " HG " 1 0 2 1 19.06 2039 135 + 2040 41 -9.197000 -19.103000 -3.857000 135 " " L L 2 "LEU " "HD11" 1 0 2 1 20.73 2040 135 + 2041 41 -10.734000 -18.992000 -4.749000 135 " " L L 2 "LEU " "HD12" 1 0 2 1 20.73 2041 135 + 2042 41 -9.993000 -20.582000 -4.447000 135 " " L L 2 "LEU " "HD13" 1 0 2 1 20.73 2042 135 + 2043 41 -7.094000 -19.688000 -5.043000 135 " " L L 2 "LEU " "HD21" 1 0 2 1 23.3 2043 135 + 2044 41 -7.823000 -21.190000 -5.658000 135 " " L L 2 "LEU " "HD22" 1 0 2 1 23.3 2044 135 + 2045 41 -7.100000 -20.024000 -6.791000 135 " " L L 2 "LEU " "HD23" 1 0 2 1 23.3 2045 135 + 2046 25 -11.429000 -17.054000 -6.562000 136 " " L L 2 "LEU " " N " 7 0 2 1 18.62 2046 136 + 2047 3 -11.199000 -15.618000 -6.439000 136 " " L L 2 "LEU " " CA " 6 0 2 1 22.33 2047 136 + 2048 2 -10.392000 -15.380000 -5.173000 136 " " L L 2 "LEU " " C " 6 0 2 1 22 2048 136 + 2049 15 -10.895000 -15.576000 -4.057000 136 " " L L 2 "LEU " " O " 8 0 2 1 21.44 2049 136 + 2050 3 -12.520000 -14.854000 -6.333000 136 " " L L 2 "LEU " " CB " 6 0 2 1 21.14 2050 136 + 2051 3 -13.388000 -14.593000 -7.560000 136 " " L L 2 "LEU " " CG " 6 0 2 1 22.12 2051 136 + 2052 3 -13.897000 -15.887000 -8.137000 136 " " L L 2 "LEU " " CD1" 6 0 2 1 20.72 2052 136 + 2053 3 -14.551000 -13.701000 -7.098000 136 " " L L 2 "LEU " " CD2" 6 0 2 1 22.27 2053 136 + 2054 43 -11.991000 -17.487000 -5.844000 136 " " L L 2 "LEU " " H " 1 0 2 1 18.62 2054 136 + 2055 41 -10.638000 -15.262000 -7.303000 136 " " L L 2 "LEU " " HA " 1 0 2 1 22.33 2055 136 + 2056 41 -12.339000 -13.908000 -5.823000 136 " " L L 2 "LEU " " HB3" 1 0 2 1 21.14 2056 136 + 2057 41 -13.134000 -15.318000 -5.561000 136 " " L L 2 "LEU " " HB2" 1 0 2 1 21.14 2057 136 + 2058 41 -12.803000 -14.065000 -8.313000 136 " " L L 2 "LEU " " HG " 1 0 2 1 22.12 2058 136 + 2059 41 -14.514000 -15.678000 -9.011000 136 " " L L 2 "LEU " "HD11" 1 0 2 1 20.72 2059 136 + 2060 41 -13.053000 -16.512000 -8.429000 136 " " L L 2 "LEU " "HD12" 1 0 2 1 20.72 2060 136 + 2061 41 -14.493000 -16.409000 -7.389000 136 " " L L 2 "LEU " "HD13" 1 0 2 1 20.72 2061 136 + 2062 41 -15.203000 -13.486000 -7.945000 136 " " L L 2 "LEU " "HD21" 1 0 2 1 22.27 2062 136 + 2063 41 -15.120000 -14.216000 -6.324000 136 " " L L 2 "LEU " "HD22" 1 0 2 1 22.27 2063 136 + 2064 41 -14.156000 -12.767000 -6.697000 136 " " L L 2 "LEU " "HD23" 1 0 2 1 22.27 2064 136 + 2065 25 -9.155000 -14.926000 -5.340000 137 " " N L 2 "ASN " " N " 7 0 0 1 20.68 2065 137 + 2066 3 -8.214000 -14.926000 -4.231000 137 " " N L 2 "ASN " " CA " 6 0 0 1 22.76 2066 137 + 2067 2 -7.910000 -13.542000 -3.681000 137 " " N L 2 "ASN " " C " 6 0 0 1 20.42 2067 137 + 2068 15 -7.583000 -12.639000 -4.439000 137 " " N L 2 "ASN " " O " 8 0 0 1 22.97 2068 137 + 2069 3 -6.916000 -15.582000 -4.693000 137 " " N L 2 "ASN " " CB " 6 0 0 1 24.99 2069 137 + 2070 2 -6.506000 -16.708000 -3.810000 137 " " N L 2 "ASN " " CG " 6 0 0 1 37.48 2070 137 + 2071 15 -7.283000 -17.641000 -3.567000 137 " " N L 2 "ASN " " OD1" 8 0 0 1 41.43 2071 137 + 2072 25 -5.281000 -16.644000 -3.312000 137 " " N L 2 "ASN " " ND2" 7 0 0 1 42.77 2072 137 + 2073 43 -8.862000 -14.578000 -6.242000 137 " " N L 2 "ASN " " H " 1 0 0 1 20.68 2073 137 + 2074 41 -8.634000 -15.529000 -3.426000 137 " " N L 2 "ASN " " HA " 1 0 0 1 22.76 2074 137 + 2075 41 -6.122000 -14.835000 -4.720000 137 " " N L 2 "ASN " " HB3" 1 0 0 1 24.99 2075 137 + 2076 41 -7.037000 -15.947000 -5.713000 137 " " N L 2 "ASN " " HB2" 1 0 0 1 24.99 2076 137 + 2077 43 -4.943000 -17.378000 -2.706000 137 " " N L 2 "ASN " "HD22" 1 0 0 1 42.77 2077 137 + 2078 43 -4.684000 -15.861000 -3.538000 137 " " N L 2 "ASN " "HD21" 1 0 0 1 42.77 2078 137 + 2079 25 -8.012000 -13.396000 -2.359000 138 " " N L 2 "ASN " " N " 7 0 0 1 20.99 2079 138 + 2080 3 -7.578000 -12.201000 -1.627000 138 " " N L 2 "ASN " " CA " 6 0 0 1 20.06 2080 138 + 2081 2 -8.136000 -10.878000 -2.158000 138 " " N L 2 "ASN " " C " 6 0 0 1 22.27 2081 138 + 2082 15 -7.385000 -10.021000 -2.613000 138 " " N L 2 "ASN " " O " 8 0 0 1 20.8 2082 138 + 2083 3 -6.050000 -12.142000 -1.525000 138 " " N L 2 "ASN " " CB " 6 0 0 1 23.83 2083 138 + 2084 2 -5.487000 -13.274000 -0.668000 138 " " N L 2 "ASN " " CG " 6 0 0 1 28.5 2084 138 + 2085 15 -5.490000 -14.466000 -1.215000 138 " " N L 2 "ASN " " OD1" 8 0 0 1 36.68 2085 138 + 2086 25 -5.081000 -13.073000 0.484000 138 " " N L 2 "ASN " " ND2" 7 0 0 1 25.63 2086 138 + 2087 43 -8.409000 -14.137000 -1.798000 138 " " N L 2 "ASN " " H " 1 0 0 1 20.99 2087 138 + 2088 41 -7.952000 -12.309000 -0.609000 138 " " N L 2 "ASN " " HA " 1 0 0 1 20.06 2088 138 + 2089 41 -5.752000 -11.183000 -1.101000 138 " " N L 2 "ASN " " HB3" 1 0 0 1 23.83 2089 138 + 2090 41 -5.618000 -12.194000 -2.524000 138 " " N L 2 "ASN " " HB2" 1 0 0 1 23.83 2090 138 + 2091 43 -4.713000 -13.839000 1.031000 138 " " N L 2 "ASN " "HD22" 1 0 0 1 25.63 2091 138 + 2092 43 -5.118000 -12.143000 0.877000 138 " " N L 2 "ASN " "HD21" 1 0 0 1 25.63 2092 138 + 2093 25 -9.450000 -10.719000 -2.053000 139 " " F L 2 "PHE " " N " 7 0 2 1 18.52 2093 139 + 2094 3 -10.123000 -9.489000 -2.479000 139 " " F L 2 "PHE " " CA " 6 0 2 1 16.76 2094 139 + 2095 2 -10.852000 -8.765000 -1.341000 139 " " F L 2 "PHE " " C " 6 0 2 1 18.95 2095 139 + 2096 15 -11.124000 -9.335000 -0.275000 139 " " F L 2 "PHE " " O " 8 0 2 1 19.4 2096 139 + 2097 3 -11.078000 -9.778000 -3.649000 139 " " F L 2 "PHE " " CB " 6 0 2 1 19.91 2097 139 + 2098 2 -12.187000 -10.761000 -3.319000 139 " " F L 2 "PHE " " CG " 6 0 2 1 21.79 2098 139 + 2099 2 -13.414000 -10.304000 -2.848000 139 " " F L 2 "PHE " " CD1" 6 0 2 1 20.95 2099 139 + 2100 2 -12.001000 -12.137000 -3.493000 139 " " F L 2 "PHE " " CD2" 6 0 2 1 19.91 2100 139 + 2101 2 -14.458000 -11.212000 -2.539000 139 " " F L 2 "PHE " " CE1" 6 0 2 1 23.99 2101 139 + 2102 2 -13.036000 -13.062000 -3.186000 139 " " F L 2 "PHE " " CE2" 6 0 2 1 22.59 2102 139 + 2103 2 -14.271000 -12.590000 -2.719000 139 " " F L 2 "PHE " " CZ " 6 0 2 1 23.68 2103 139 + 2104 43 -10.019000 -11.460000 -1.669000 139 " " F L 2 "PHE " " H " 1 0 2 1 18.52 2104 139 + 2105 41 -9.353000 -8.813000 -2.851000 139 " " F L 2 "PHE " " HA " 1 0 2 1 16.76 2105 139 + 2106 41 -10.506000 -10.151000 -4.499000 139 " " F L 2 "PHE " " HB3" 1 0 2 1 19.91 2106 139 + 2107 41 -11.516000 -8.843000 -3.997000 139 " " F L 2 "PHE " " HB2" 1 0 2 1 19.91 2107 139 + 2108 41 -13.581000 -9.245000 -2.714000 139 " " F L 2 "PHE " " HD1" 1 0 2 1 20.95 2108 139 + 2109 41 -11.059000 -12.512000 -3.866000 139 " " F L 2 "PHE " " HD2" 1 0 2 1 19.91 2109 139 + 2110 41 -15.401000 -10.843000 -2.164000 139 " " F L 2 "PHE " " HE1" 1 0 2 1 23.99 2110 139 + 2111 41 -12.869000 -14.121000 -3.313000 139 " " F L 2 "PHE " " HE2" 1 0 2 1 22.59 2111 139 + 2112 41 -15.074000 -13.277000 -2.498000 139 " " F L 2 "PHE " " HZ " 1 0 2 1 23.68 2112 139 + 2113 25 -11.144000 -7.486000 -1.573000 140 " " Y L 2 "TYR " " N " 7 0 2 1 18.05 2113 140 + 2114 3 -11.902000 -6.667000 -0.623000 140 " " Y L 2 "TYR " " CA " 6 0 2 1 20.33 2114 140 + 2115 2 -12.634000 -5.576000 -1.414000 140 " " Y L 2 "TYR " " C " 6 0 2 1 19.33 2115 140 + 2116 15 -12.043000 -4.971000 -2.308000 140 " " Y L 2 "TYR " " O " 8 0 2 1 20.37 2116 140 + 2117 3 -10.992000 -6.039000 0.458000 140 " " Y L 2 "TYR " " CB " 6 0 2 1 19.38 2117 140 + 2118 2 -11.843000 -5.397000 1.532000 140 " " Y L 2 "TYR " " CG " 6 0 2 1 19.79 2118 140 + 2119 2 -12.291000 -4.082000 1.397000 140 " " Y L 2 "TYR " " CD1" 6 0 2 1 22.21 2119 140 + 2120 2 -12.277000 -6.134000 2.635000 140 " " Y L 2 "TYR " " CD2" 6 0 2 1 19.14 2120 140 + 2121 2 -13.116000 -3.497000 2.351000 140 " " Y L 2 "TYR " " CE1" 6 0 2 1 21.57 2121 140 + 2122 2 -13.096000 -5.560000 3.587000 140 " " Y L 2 "TYR " " CE2" 6 0 2 1 21.35 2122 140 + 2123 2 -13.510000 -4.248000 3.442000 140 " " Y L 2 "TYR " " CZ " 6 0 2 1 20.5 2123 140 + 2124 16 -14.338000 -3.677000 4.373000 140 " " Y L 2 "TYR " " OH " 8 0 2 1 22.01 2124 140 + 2125 43 -10.840000 -7.046000 -2.430000 140 " " Y L 2 "TYR " " H " 1 0 2 1 18.05 2125 140 + 2126 41 -12.643000 -7.298000 -0.132000 140 " " Y L 2 "TYR " " HA " 1 0 2 1 20.33 2126 140 + 2127 41 -10.353000 -5.283000 0.001000 140 " " Y L 2 "TYR " " HB3" 1 0 2 1 19.38 2127 140 + 2128 41 -10.369000 -6.815000 0.904000 140 " " Y L 2 "TYR " " HB2" 1 0 2 1 19.38 2128 140 + 2129 41 -11.997000 -3.497000 0.538000 140 " " Y L 2 "TYR " " HD1" 1 0 2 1 22.21 2129 140 + 2130 41 -11.972000 -7.164000 2.750000 140 " " Y L 2 "TYR " " HD2" 1 0 2 1 19.14 2130 140 + 2131 41 -13.438000 -2.473000 2.232000 140 " " Y L 2 "TYR " " HE1" 1 0 2 1 21.57 2131 140 + 2132 41 -13.413000 -6.135000 4.444000 140 " " Y L 2 "TYR " " HE2" 1 0 2 1 21.35 2132 140 + 2133 42 -14.525000 -4.312000 5.068000 140 " " Y L 2 "TYR " " HH " 1 0 2 1 22.01 2133 140 + 2134 25 -13.924000 -5.319000 -1.105000 141 " " P L 2 "PRO " " N " 7 0 0 1 20.54 2134 141 + 2135 3 -14.779000 -5.961000 -0.090000 141 " " P L 2 "PRO " " CA " 6 0 0 1 20.24 2135 141 + 2136 2 -15.342000 -7.313000 -0.520000 141 " " P L 2 "PRO " " C " 6 0 0 1 23.05 2136 141 + 2137 15 -15.065000 -7.786000 -1.615000 141 " " P L 2 "PRO " " O " 8 0 0 1 19.01 2137 141 + 2138 3 -15.903000 -4.939000 0.109000 141 " " P L 2 "PRO " " CB " 6 0 0 1 21.52 2138 141 + 2139 3 -16.023000 -4.257000 -1.231000 141 " " P L 2 "PRO " " CG " 6 0 0 1 21.01 2139 141 + 2140 3 -14.633000 -4.234000 -1.821000 141 " " P L 2 "PRO " " CD " 6 0 0 1 20.92 2140 141 + 2141 41 -14.221000 -6.076000 0.839000 141 " " P L 2 "PRO " " HA " 1 0 0 1 20.24 2141 141 + 2142 41 -15.598000 -4.209000 0.859000 141 " " P L 2 "PRO " " HB3" 1 0 0 1 21.52 2142 141 + 2143 41 -16.832000 -5.464000 0.331000 141 " " P L 2 "PRO " " HB2" 1 0 0 1 21.52 2143 141 + 2144 41 -16.372000 -3.235000 -1.087000 141 " " P L 2 "PRO " " HG3" 1 0 0 1 21.01 2144 141 + 2145 41 -16.681000 -4.839000 -1.876000 141 " " P L 2 "PRO " " HG2" 1 0 0 1 21.01 2145 141 + 2146 41 -14.688000 -4.478000 -2.882000 141 " " P L 2 "PRO " " HD2" 1 0 0 1 20.92 2146 141 + 2147 41 -14.159000 -3.280000 -1.590000 141 " " P L 2 "PRO " " HD3" 1 0 0 1 20.92 2147 141 + 2148 25 -16.144000 -7.914000 0.353000 142 " " R L 2 "ARG " " N " 7 0 0 1 21.71 2148 142 + 2149 3 -16.752000 -9.220000 0.112000 142 " " R L 2 "ARG " " CA " 6 0 0 1 27.95 2149 142 + 2150 2 -17.616000 -9.293000 -1.150000 142 " " R L 2 "ARG " " C " 6 0 0 1 27.58 2150 142 + 2151 15 -17.756000 -10.362000 -1.745000 142 " " R L 2 "ARG " " O " 8 0 0 1 28.88 2151 142 + 2152 3 -17.610000 -9.576000 1.323000 142 " " R L 2 "ARG " " CB " 6 0 0 1 32.48 2152 142 + 2153 3 -17.460000 -10.974000 1.812000 142 " " R L 2 "ARG " " CG " 6 0 0 1 39.46 2153 142 + 2154 3 -18.263000 -11.157000 3.099000 142 " " R L 2 "ARG " " CD " 6 0 0 1 43.78 2154 142 + 2155 25 -18.006000 -10.089000 4.070000 142 " " R L 2 "ARG " " NE " 7 0 0 1 45.79 2155 142 + 2156 2 -18.415000 -10.110000 5.336000 142 " " R L 2 "ARG " " CZ " 6 0 0 1 49.66 2156 142 + 2157 25 -18.127000 -9.092000 6.136000 142 " " R L 2 "ARG " " NH1" 7 0 0 1 51.33 2157 142 + 2158 31 -19.108000 -11.147000 5.806000 142 " " R L 2 "ARG " " NH2" 7 1 0 1 49.57 2158 142 + 2159 43 -16.359000 -7.467000 1.233000 142 " " R L 2 "ARG " " H " 1 0 0 1 21.71 2159 142 + 2160 41 -15.955000 -9.959000 0.026000 142 " " R L 2 "ARG " " HA " 1 0 0 1 27.95 2160 142 + 2161 41 -18.658000 -9.386000 1.091000 142 " " R L 2 "ARG " " HB3" 1 0 0 1 32.48 2161 142 + 2162 41 -17.391000 -8.884000 2.136000 142 " " R L 2 "ARG " " HB2" 1 0 0 1 32.48 2162 142 + 2163 41 -16.408000 -11.179000 2.008000 142 " " R L 2 "ARG " " HG3" 1 0 0 1 39.46 2163 142 + 2164 41 -17.827000 -11.665000 1.054000 142 " " R L 2 "ARG " " HG2" 1 0 0 1 39.46 2164 142 + 2165 41 -18.017000 -12.120000 3.546000 142 " " R L 2 "ARG " " HD3" 1 0 0 1 43.78 2165 142 + 2166 41 -19.327000 -11.183000 2.862000 142 " " R L 2 "ARG " " HD2" 1 0 0 1 43.78 2166 142 + 2167 43 -17.481000 -9.299000 3.722000 142 " " R L 2 "ARG " " HE " 1 0 0 1 45.79 2167 142 + 2168 43 -18.435000 -9.103000 7.098000 142 " " R L 2 "ARG " "HH12" 1 0 0 1 51.33 2168 142 + 2169 43 -17.600000 -8.306000 5.783000 142 " " R L 2 "ARG " "HH11" 1 0 0 1 51.33 2169 142 + 2170 44 -19.415000 -11.155000 6.768000 142 " " R L 2 "ARG " "HH22" 1 0 0 1 49.57 2170 142 + 2171 44 -19.326000 -11.925000 5.200000 142 " " R L 2 "ARG " "HH21" 1 0 0 1 49.57 2171 142 + 2172 25 -18.218000 -8.167000 -1.532000 143 " " E L 2 "GLU " " N " 7 0 0 1 27.65 2172 143 + 2173 3 -19.112000 -8.086000 -2.693000 143 " " E L 2 "GLU " " CA " 6 0 0 1 29.84 2173 143 + 2174 2 -18.392000 -8.474000 -3.996000 143 " " E L 2 "GLU " " C " 6 0 0 1 31.26 2174 143 + 2175 15 -17.473000 -7.789000 -4.415000 143 " " E L 2 "GLU " " O " 8 0 0 1 25.48 2175 143 + 2176 3 -19.685000 -6.668000 -2.826000 143 " " E L 2 "GLU " " CB " 6 0 0 1 34.18 2176 143 + 2177 3 -20.866000 -6.361000 -1.914000 143 " " E L 2 "GLU " " CG " 6 0 0 1 38.45 2177 143 + 2178 2 -20.491000 -6.002000 -0.475000 143 " " E L 2 "GLU " " CD " 6 0 0 1 43.04 2178 143 + 2179 15 -19.286000 -5.922000 -0.118000 143 " " E L 2 "GLU " " OE1" 8 0 0 1 35.29 2179 143 + 2180 18 -21.441000 -5.781000 0.311000 143 " " E L 2 "GLU " " OE2" 8 -1 0 1 45.43 2180 143 + 2181 43 -18.068000 -7.313000 -1.014000 143 " " E L 2 "GLU " " H " 1 0 0 1 27.65 2181 143 + 2182 41 -19.940000 -8.778000 -2.538000 143 " " E L 2 "GLU " " HA " 1 0 0 1 29.84 2182 143 + 2183 41 -19.974000 -6.492000 -3.862000 143 " " E L 2 "GLU " " HB3" 1 0 0 1 34.18 2183 143 + 2184 41 -18.893000 -5.941000 -2.647000 143 " " E L 2 "GLU " " HB2" 1 0 0 1 34.18 2184 143 + 2185 41 -21.547000 -7.212000 -1.908000 143 " " E L 2 "GLU " " HG3" 1 0 0 1 38.45 2185 143 + 2186 41 -21.454000 -5.552000 -2.346000 143 " " E L 2 "GLU " " HG2" 1 0 0 1 38.45 2186 143 + 2187 25 -18.830000 -9.577000 -4.611000 144 " " A L 2 "ALA " " N " 7 0 0 1 29.75 2187 144 + 2188 3 -18.241000 -10.117000 -5.848000 144 " " A L 2 "ALA " " CA " 6 0 0 1 29.75 2188 144 + 2189 2 -19.313000 -10.927000 -6.577000 144 " " A L 2 "ALA " " C " 6 0 0 1 32.84 2189 144 + 2190 15 -20.083000 -11.644000 -5.937000 144 " " A L 2 "ALA " " O " 8 0 0 1 31.43 2190 144 + 2191 3 -17.058000 -11.014000 -5.523000 144 " " A L 2 "ALA " " CB " 6 0 0 1 26.71 2191 144 + 2192 43 -19.610000 -10.093000 -4.229000 144 " " A L 2 "ALA " " H " 1 0 0 1 29.75 2192 144 + 2193 41 -17.911000 -9.295000 -6.483000 144 " " A L 2 "ALA " " HA " 1 0 0 1 29.75 2193 144 + 2194 41 -16.633000 -11.405000 -6.447000 144 " " A L 2 "ALA " " HB1" 1 0 0 1 26.71 2194 144 + 2195 41 -16.300000 -10.439000 -4.991000 144 " " A L 2 "ALA " " HB2" 1 0 0 1 26.71 2195 144 + 2196 41 -17.390000 -11.842000 -4.897000 144 " " A L 2 "ALA " " HB3" 1 0 0 1 26.71 2196 144 + 2197 25 -19.369000 -10.797000 -7.901000 145 " " K L 2 "LYS " " N " 7 0 2 1 29.95 2197 145 + 2198 3 -20.261000 -11.618000 -8.719000 145 " " K L 2 "LYS " " CA " 6 0 2 1 28.7 2198 145 + 2199 2 -19.453000 -12.624000 -9.555000 145 " " K L 2 "LYS " " C " 6 0 2 1 28.13 2199 145 + 2200 15 -18.514000 -12.247000 -10.248000 145 " " K L 2 "LYS " " O " 8 0 2 1 23.97 2200 145 + 2201 3 -21.114000 -10.733000 -9.614000 145 " " K L 2 "LYS " " CB " 6 0 2 1 33.87 2201 145 + 2202 3 -22.143000 -11.481000 -10.459000 145 " " K L 2 "LYS " " CG " 6 0 2 1 39.79 2202 145 + 2203 3 -23.102000 -10.519000 -11.143000 145 " " K L 2 "LYS " " CD " 6 0 2 1 43.91 2203 145 + 2204 3 -22.434000 -9.751000 -12.289000 145 " " K L 2 "LYS " " CE " 6 0 2 1 46.04 2204 145 + 2205 32 -23.327000 -8.680000 -12.836000 145 " " K L 2 "LYS " " NZ " 7 1 2 1 47.06 2205 145 + 2206 43 -18.785000 -10.117000 -8.367000 145 " " K L 2 "LYS " " H " 1 0 2 1 29.95 2206 145 + 2207 41 -20.922000 -12.175000 -8.055000 145 " " K L 2 "LYS " " HA " 1 0 2 1 28.7 2207 145 + 2208 41 -20.466000 -10.150000 -10.268000 145 " " K L 2 "LYS " " HB3" 1 0 2 1 33.87 2208 145 + 2209 41 -21.622000 -9.986000 -9.004000 145 " " K L 2 "LYS " " HB2" 1 0 2 1 33.87 2209 145 + 2210 41 -22.706000 -12.164000 -9.824000 145 " " K L 2 "LYS " " HG3" 1 0 2 1 39.79 2210 145 + 2211 41 -21.629000 -12.078000 -11.212000 145 " " K L 2 "LYS " " HG2" 1 0 2 1 39.79 2211 145 + 2212 41 -23.490000 -9.811000 -10.410000 145 " " K L 2 "LYS " " HD3" 1 0 2 1 43.91 2212 145 + 2213 41 -23.958000 -11.073000 -11.528000 145 " " K L 2 "LYS " " HD2" 1 0 2 1 43.91 2213 145 + 2214 41 -22.171000 -10.446000 -13.086000 145 " " K L 2 "LYS " " HE3" 1 0 2 1 46.04 2214 145 + 2215 41 -21.506000 -9.303000 -11.933000 145 " " K L 2 "LYS " " HE2" 1 0 2 1 46.04 2215 145 + 2216 44 -22.764000 -7.935000 -13.220000 145 " " K L 2 "LYS " " HZ1" 1 0 2 1 47.06 2216 145 + 2217 44 -23.913000 -9.068000 -13.562000 145 " " K L 2 "LYS " " HZ2" 1 0 2 1 47.06 2217 145 + 2218 44 -23.908000 -8.314000 -12.095000 145 " " K L 2 "LYS " " HZ3" 1 0 2 1 47.06 2218 145 + 2219 25 -19.810000 -13.902000 -9.442000 146 " " V L 2 "VAL " " N " 7 0 2 1 24.6 2219 146 + 2220 3 -19.290000 -14.952000 -10.308000 146 " " V L 2 "VAL " " CA " 6 0 2 1 23.84 2220 146 + 2221 2 -20.424000 -15.393000 -11.251000 146 " " V L 2 "VAL " " C " 6 0 2 1 24.72 2221 146 + 2222 15 -21.548000 -15.636000 -10.806000 146 " " V L 2 "VAL " " O " 8 0 2 1 29.13 2222 146 + 2223 3 -18.763000 -16.154000 -9.492000 146 " " V L 2 "VAL " " CB " 6 0 2 1 24.87 2223 146 + 2224 3 -18.403000 -17.343000 -10.404000 146 " " V L 2 "VAL " " CG1" 6 0 2 1 29.59 2224 146 + 2225 3 -17.565000 -15.743000 -8.649000 146 " " V L 2 "VAL " " CG2" 6 0 2 1 27.16 2225 146 + 2226 43 -20.470000 -14.181000 -8.731000 146 " " V L 2 "VAL " " H " 1 0 2 1 24.6 2226 146 + 2227 41 -18.473000 -14.545000 -10.904000 146 " " V L 2 "VAL " " HA " 1 0 2 1 23.84 2227 146 + 2228 41 -19.556000 -16.476000 -8.816000 146 " " V L 2 "VAL " " HB " 1 0 2 1 24.87 2228 146 + 2229 41 -18.036000 -18.170000 -9.796000 146 " " V L 2 "VAL " "HG11" 1 0 2 1 29.59 2229 146 + 2230 41 -19.289000 -17.662000 -10.953000 146 " " V L 2 "VAL " "HG12" 1 0 2 1 29.59 2230 146 + 2231 41 -17.629000 -17.040000 -11.109000 146 " " V L 2 "VAL " "HG13" 1 0 2 1 29.59 2231 146 + 2232 41 -17.208000 -16.602000 -8.081000 146 " " V L 2 "VAL " "HG21" 1 0 2 1 27.16 2232 146 + 2233 41 -16.769000 -15.382000 -9.300000 146 " " V L 2 "VAL " "HG22" 1 0 2 1 27.16 2233 146 + 2234 41 -17.859000 -14.950000 -7.961000 146 " " V L 2 "VAL " "HG23" 1 0 2 1 27.16 2234 146 + 2235 25 -20.124000 -15.445000 -12.543000 147 " " Q L 2 "GLN " " N " 7 0 2 1 23.07 2235 147 + 2236 3 -21.050000 -15.956000 -13.550000 147 " " Q L 2 "GLN " " CA " 6 0 2 1 27.7 2236 147 + 2237 2 -20.368000 -17.036000 -14.387000 147 " " Q L 2 "GLN " " C " 6 0 2 1 25.22 2237 147 + 2238 15 -19.313000 -16.804000 -14.986000 147 " " Q L 2 "GLN " " O " 8 0 2 1 20.87 2238 147 + 2239 3 -21.566000 -14.827000 -14.450000 147 " " Q L 2 "GLN " " CB " 6 0 2 1 30.12 2239 147 + 2240 3 -22.728000 -14.032000 -13.824000 147 " " Q L 2 "GLN " " CG " 6 0 2 1 37.2 2240 147 + 2241 2 -23.366000 -13.033000 -14.774000 147 " " Q L 2 "GLN " " CD " 6 0 2 1 38.54 2241 147 + 2242 15 -24.675000 -12.867000 -14.653000 147 " " Q L 2 "GLN " " OE1" 8 0 2 1 44.15 2242 147 + 2243 25 -22.690000 -12.404000 -15.594000 147 " " Q L 2 "GLN " " NE2" 7 0 2 1 42.23 2243 147 + 2244 43 -19.223000 -15.123000 -12.866000 147 " " Q L 2 "GLN " " H " 1 0 2 1 23.07 2244 147 + 2245 41 -21.902000 -16.404000 -13.038000 147 " " Q L 2 "GLN " " HA " 1 0 2 1 27.7 2245 147 + 2246 41 -21.886000 -15.243000 -15.405000 147 " " Q L 2 "GLN " " HB3" 1 0 2 1 30.12 2246 147 + 2247 41 -20.747000 -14.147000 -14.683000 147 " " Q L 2 "GLN " " HB2" 1 0 2 1 30.12 2247 147 + 2248 41 -22.372000 -13.510000 -12.936000 147 " " Q L 2 "GLN " " HG3" 1 0 2 1 37.2 2248 147 + 2249 41 -23.488000 -14.725000 -13.464000 147 " " Q L 2 "GLN " " HG2" 1 0 2 1 37.2 2249 147 + 2250 43 -23.135000 -11.745000 -16.216000 147 " " Q L 2 "GLN " "HE22" 1 0 2 1 42.23 2250 147 + 2251 43 -21.692000 -12.549000 -15.643000 147 " " Q L 2 "GLN " "HE21" 1 0 2 1 42.23 2251 147 + 2252 25 -20.969000 -18.220000 -14.410000 148 " " W L 2 "TRP " " N " 7 0 2 1 20.5 2252 148 + 2253 3 -20.449000 -19.316000 -15.211000 148 " " W L 2 "TRP " " CA " 6 0 2 1 18.86 2253 148 + 2254 2 -21.065000 -19.239000 -16.600000 148 " " W L 2 "TRP " " C " 6 0 2 1 19.3 2254 148 + 2255 15 -22.272000 -19.005000 -16.750000 148 " " W L 2 "TRP " " O " 8 0 2 1 20.67 2255 148 + 2256 3 -20.779000 -20.667000 -14.574000 148 " " W L 2 "TRP " " CB " 6 0 2 1 18.31 2256 148 + 2257 2 -19.944000 -21.017000 -13.402000 148 " " W L 2 "TRP " " CG " 6 0 2 1 19.97 2257 148 + 2258 2 -20.283000 -20.904000 -12.079000 148 " " W L 2 "TRP " " CD1" 6 0 2 1 20.47 2258 148 + 2259 2 -18.628000 -21.569000 -13.433000 148 " " W L 2 "TRP " " CD2" 6 0 2 1 21.89 2259 148 + 2260 25 -19.252000 -21.352000 -11.285000 148 " " W L 2 "TRP " " NE1" 7 0 2 1 21.11 2260 148 + 2261 2 -18.223000 -21.764000 -12.090000 148 " " W L 2 "TRP " " CE2" 6 0 2 1 20.76 2261 148 + 2262 2 -17.742000 -21.914000 -14.469000 148 " " W L 2 "TRP " " CE3" 6 0 2 1 22.13 2262 148 + 2263 2 -16.977000 -22.279000 -11.754000 148 " " W L 2 "TRP " " CZ2" 6 0 2 1 19.42 2263 148 + 2264 2 -16.499000 -22.437000 -14.129000 148 " " W L 2 "TRP " " CZ3" 6 0 2 1 18.7 2264 148 + 2265 2 -16.130000 -22.612000 -12.789000 148 " " W L 2 "TRP " " CH2" 6 0 2 1 18.62 2265 148 + 2266 43 -21.805000 -18.373000 -13.864000 148 " " W L 2 "TRP " " H " 1 0 2 1 20.5 2266 148 + 2267 41 -19.367000 -19.215000 -15.294000 148 " " W L 2 "TRP " " HA " 1 0 2 1 18.86 2267 148 + 2268 41 -20.692000 -21.451000 -15.326000 148 " " W L 2 "TRP " " HB3" 1 0 2 1 18.31 2268 148 + 2269 41 -21.830000 -20.683000 -14.286000 148 " " W L 2 "TRP " " HB2" 1 0 2 1 18.31 2269 148 + 2270 41 -21.248000 -20.507000 -11.801000 148 " " W L 2 "TRP " " HD1" 1 0 2 1 20.47 2270 148 + 2271 43 -19.345000 -21.335000 -10.279000 148 " " W L 2 "TRP " " HE1" 1 0 2 1 21.11 2271 148 + 2272 41 -18.034000 -21.771000 -15.499000 148 " " W L 2 "TRP " " HE3" 1 0 2 1 22.13 2272 148 + 2273 41 -16.706000 -22.404000 -10.716000 148 " " W L 2 "TRP " " HZ2" 1 0 2 1 19.42 2273 148 + 2274 41 -15.800000 -22.716000 -14.904000 148 " " W L 2 "TRP " " HZ3" 1 0 2 1 18.7 2274 148 + 2275 41 -15.153000 -23.020000 -12.577000 148 " " W L 2 "TRP " " HH2" 1 0 2 1 18.62 2275 148 + 2276 25 -20.220000 -19.414000 -17.612000 149 " " K L 2 "LYS " " N " 7 0 2 1 21.48 2276 149 + 2277 3 -20.665000 -19.526000 -18.998000 149 " " K L 2 "LYS " " CA " 6 0 2 1 24.83 2277 149 + 2278 2 -20.107000 -20.808000 -19.605000 149 " " K L 2 "LYS " " C " 6 0 2 1 23.13 2278 149 + 2279 15 -18.941000 -21.179000 -19.383000 149 " " K L 2 "LYS " " O " 8 0 2 1 22.16 2279 149 + 2280 3 -20.245000 -18.309000 -19.825000 149 " " K L 2 "LYS " " CB " 6 0 2 1 25.85 2280 149 + 2281 3 -20.683000 -16.967000 -19.248000 149 " " K L 2 "LYS " " CG " 6 0 2 1 31.01 2281 149 + 2282 3 -20.294000 -15.813000 -20.146000 149 " " K L 2 "LYS " " CD " 6 0 2 1 31.83 2282 149 + 2283 3 -20.495000 -14.488000 -19.426000 149 " " K L 2 "LYS " " CE " 6 0 2 1 38.62 2283 149 + 2284 32 -20.669000 -13.365000 -20.390000 149 " " K L 2 "LYS " " NZ " 7 1 2 1 40.94 2284 149 + 2285 43 -19.227000 -19.474000 -17.436000 149 " " K L 2 "LYS " " H " 1 0 2 1 21.48 2285 149 + 2286 41 -21.753000 -19.588000 -19.006000 149 " " K L 2 "LYS " " HA " 1 0 2 1 24.83 2286 149 + 2287 41 -20.633000 -18.410000 -20.839000 149 " " K L 2 "LYS " " HB3" 1 0 2 1 25.85 2287 149 + 2288 41 -19.162000 -18.313000 -19.948000 149 " " K L 2 "LYS " " HB2" 1 0 2 1 25.85 2288 149 + 2289 41 -20.231000 -16.830000 -18.265000 149 " " K L 2 "LYS " " HG3" 1 0 2 1 31.01 2289 149 + 2290 41 -21.764000 -16.968000 -19.107000 149 " " K L 2 "LYS " " HG2" 1 0 2 1 31.01 2290 149 + 2291 41 -20.906000 -15.833000 -21.048000 149 " " K L 2 "LYS " " HD3" 1 0 2 1 31.83 2291 149 + 2292 41 -19.248000 -15.914000 -20.435000 149 " " K L 2 "LYS " " HD2" 1 0 2 1 31.83 2292 149 + 2293 41 -19.635000 -14.288000 -18.787000 149 " " K L 2 "LYS " " HE3" 1 0 2 1 38.62 2293 149 + 2294 41 -21.373000 -14.554000 -18.783000 149 " " K L 2 "LYS " " HE2" 1 0 2 1 38.62 2294 149 + 2295 44 -21.478000 -13.540000 -20.969000 149 " " K L 2 "LYS " " HZ1" 1 0 2 1 40.94 2295 149 + 2296 44 -20.800000 -12.502000 -19.882000 149 " " K L 2 "LYS " " HZ2" 1 0 2 1 40.94 2296 149 + 2297 44 -19.848000 -13.291000 -20.973000 149 " " K L 2 "LYS " " HZ3" 1 0 2 1 40.94 2297 149 + 2298 25 -20.958000 -21.503000 -20.338000 150 " " V L 2 "VAL " " N " 7 0 2 1 20.51 2298 150 + 2299 3 -20.573000 -22.735000 -21.041000 150 " " V L 2 "VAL " " CA " 6 0 2 1 20.23 2299 150 + 2300 2 -20.993000 -22.559000 -22.499000 150 " " V L 2 "VAL " " C " 6 0 2 1 20.92 2300 150 + 2301 15 -22.186000 -22.408000 -22.795000 150 " " V L 2 "VAL " " O " 8 0 2 1 20.35 2301 150 + 2302 3 -21.237000 -23.999000 -20.413000 150 " " V L 2 "VAL " " CB " 6 0 2 1 20.64 2302 150 + 2303 3 -20.876000 -25.249000 -21.201000 150 " " V L 2 "VAL " " CG1" 6 0 2 1 19.46 2303 150 + 2304 3 -20.827000 -24.168000 -18.953000 150 " " V L 2 "VAL " " CG2" 6 0 2 1 21.61 2304 150 + 2305 43 -21.915000 -21.193000 -20.432000 150 " " V L 2 "VAL " " H " 1 0 2 1 20.51 2305 150 + 2306 41 -19.489000 -22.845000 -20.995000 150 " " V L 2 "VAL " " HA " 1 0 2 1 20.23 2306 150 + 2307 41 -22.319000 -23.871000 -20.451000 150 " " V L 2 "VAL " " HB " 1 0 2 1 20.64 2307 150 + 2308 41 -21.351000 -26.117000 -20.744000 150 " " V L 2 "VAL " "HG11" 1 0 2 1 19.46 2308 150 + 2309 41 -21.224000 -25.144000 -22.229000 150 " " V L 2 "VAL " "HG12" 1 0 2 1 19.46 2309 150 + 2310 41 -19.794000 -25.382000 -21.196000 150 " " V L 2 "VAL " "HG13" 1 0 2 1 19.46 2310 150 + 2311 41 -21.305000 -25.057000 -18.541000 150 " " V L 2 "VAL " "HG21" 1 0 2 1 21.61 2311 150 + 2312 41 -19.744000 -24.276000 -18.889000 150 " " V L 2 "VAL " "HG22" 1 0 2 1 21.61 2312 150 + 2313 41 -21.139000 -23.292000 -18.384000 150 " " V L 2 "VAL " "HG23" 1 0 2 1 21.61 2313 150 + 2314 25 -20.010000 -22.561000 -23.402000 151 " " D L 2 "ASP " " N " 7 0 0 1 17.04 2314 151 + 2315 3 -20.220000 -22.166000 -24.803000 151 " " D L 2 "ASP " " CA " 6 0 0 1 15.13 2315 151 + 2316 2 -21.007000 -20.853000 -24.897000 151 " " D L 2 "ASP " " C " 6 0 0 1 17.57 2316 151 + 2317 15 -21.944000 -20.718000 -25.701000 151 " " D L 2 "ASP " " O " 8 0 0 1 18.74 2317 151 + 2318 3 -20.882000 -23.294000 -25.610000 151 " " D L 2 "ASP " " CB " 6 0 0 1 20.42 2318 151 + 2319 2 -19.944000 -24.473000 -25.850000 151 " " D L 2 "ASP " " CG " 6 0 0 1 21.84 2319 151 + 2320 15 -18.712000 -24.258000 -25.912000 151 " " D L 2 "ASP " " OD1" 8 0 0 1 23.79 2320 151 + 2321 18 -20.443000 -25.609000 -25.994000 151 " " D L 2 "ASP " " OD2" 8 -1 0 1 25.25 2321 151 + 2322 43 -19.078000 -22.841000 -23.133000 151 " " D L 2 "ASP " " H " 1 0 0 1 17.04 2322 151 + 2323 41 -19.238000 -21.987000 -25.240000 151 " " D L 2 "ASP " " HA " 1 0 0 1 15.13 2323 151 + 2324 41 -21.223000 -22.902000 -26.568000 151 " " D L 2 "ASP " " HB3" 1 0 0 1 20.42 2324 151 + 2325 41 -21.772000 -23.640000 -25.085000 151 " " D L 2 "ASP " " HB2" 1 0 0 1 20.42 2325 151 + 2326 25 -20.603000 -19.907000 -24.045000 152 " " N L 2 "ASN " " N " 7 0 0 1 20.34 2326 152 + 2327 3 -21.161000 -18.556000 -23.935000 152 " " N L 2 "ASN " " CA " 6 0 0 1 22.32 2327 152 + 2328 2 -22.569000 -18.460000 -23.328000 152 " " N L 2 "ASN " " C " 6 0 0 1 22.43 2328 152 + 2329 15 -23.115000 -17.363000 -23.210000 152 " " N L 2 "ASN " " O " 8 0 0 1 25.07 2329 152 + 2330 3 -21.054000 -17.785000 -25.264000 152 " " N L 2 "ASN " " CB " 6 0 0 1 23.67 2330 152 + 2331 2 -21.165000 -16.283000 -25.078000 152 " " N L 2 "ASN " " CG " 6 0 0 1 24.52 2331 152 + 2332 15 -20.489000 -15.693000 -24.230000 152 " " N L 2 "ASN " " OD1" 8 0 0 1 31.29 2332 152 + 2333 25 -22.024000 -15.658000 -25.861000 152 " " N L 2 "ASN " " ND2" 7 0 0 1 24.19 2333 152 + 2334 43 -19.848000 -20.096000 -23.401000 152 " " N L 2 "ASN " " H " 1 0 0 1 20.34 2334 152 + 2335 41 -20.508000 -18.028000 -23.240000 152 " " N L 2 "ASN " " HA " 1 0 0 1 22.32 2335 152 + 2336 41 -21.835000 -18.125000 -25.944000 152 " " N L 2 "ASN " " HB3" 1 0 0 1 23.67 2336 152 + 2337 41 -20.105000 -18.021000 -25.745000 152 " " N L 2 "ASN " " HB2" 1 0 0 1 23.67 2337 152 + 2338 43 -22.142000 -14.658000 -25.784000 152 " " N L 2 "ASN " "HD22" 1 0 0 1 24.19 2338 152 + 2339 43 -22.563000 -16.180000 -26.537000 152 " " N L 2 "ASN " "HD21" 1 0 0 1 24.19 2339 152 + 2340 25 -23.137000 -19.593000 -22.921000 153 " " A L 2 "ALA " " N " 7 0 2 1 20.4 2340 153 + 2341 3 -24.480000 -19.598000 -22.334000 153 " " A L 2 "ALA " " CA " 6 0 2 1 20.4 2341 153 + 2342 2 -24.402000 -19.428000 -20.833000 153 " " A L 2 "ALA " " C " 6 0 2 1 20.53 2342 153 + 2343 15 -23.649000 -20.128000 -20.150000 153 " " A L 2 "ALA " " O " 8 0 2 1 16.7 2343 153 + 2344 3 -25.247000 -20.862000 -22.705000 153 " " A L 2 "ALA " " CB " 6 0 2 1 19.92 2344 153 + 2345 43 -22.642000 -20.468000 -23.014000 153 " " A L 2 "ALA " " H " 1 0 2 1 20.4 2345 153 + 2346 41 -25.025000 -18.745000 -22.739000 153 " " A L 2 "ALA " " HA " 1 0 2 1 20.4 2346 153 + 2347 41 -26.238000 -20.832000 -22.253000 153 " " A L 2 "ALA " " HB1" 1 0 2 1 19.92 2347 153 + 2348 41 -25.344000 -20.924000 -23.789000 153 " " A L 2 "ALA " " HB2" 1 0 2 1 19.92 2348 153 + 2349 41 -24.708000 -21.736000 -22.339000 153 " " A L 2 "ALA " " HB3" 1 0 2 1 19.92 2349 153 + 2350 25 -25.164000 -18.473000 -20.311000 154 " " L L 2 "LEU " " N " 7 0 2 1 19.62 2350 154 + 2351 3 -25.116000 -18.205000 -18.881000 154 " " L L 2 "LEU " " CA " 6 0 2 1 28.15 2351 154 + 2352 2 -25.753000 -19.369000 -18.137000 154 " " L L 2 "LEU " " C " 6 0 2 1 24.4 2352 154 + 2353 15 -26.844000 -19.820000 -18.485000 154 " " L L 2 "LEU " " O " 8 0 2 1 20.19 2353 154 + 2354 3 -25.810000 -16.875000 -18.547000 154 " " L L 2 "LEU " " CB " 6 0 2 1 32.78 2354 154 + 2355 3 -24.977000 -15.579000 -18.618000 154 " " L L 2 "LEU " " CG " 6 0 2 1 39.53 2355 154 + 2356 3 -24.484000 -15.242000 -20.037000 154 " " L L 2 "LEU " " CD1" 6 0 2 1 42.8 2356 154 + 2357 3 -25.759000 -14.399000 -18.036000 154 " " L L 2 "LEU " " CD2" 6 0 2 1 38.46 2357 154 + 2358 43 -25.776000 -17.933000 -20.906000 154 " " L L 2 "LEU " " H " 1 0 2 1 19.62 2358 154 + 2359 41 -24.071000 -18.134000 -18.579000 154 " " L L 2 "LEU " " HA " 1 0 2 1 28.15 2359 154 + 2360 41 -26.270000 -16.950000 -17.562000 154 " " L L 2 "LEU " " HB3" 1 0 2 1 32.78 2360 154 + 2361 41 -26.694000 -16.766000 -19.176000 154 " " L L 2 "LEU " " HB2" 1 0 2 1 32.78 2361 154 + 2362 41 -24.096000 -15.724000 -17.994000 154 " " L L 2 "LEU " " HG " 1 0 2 1 39.53 2362 154 + 2363 41 -23.905000 -14.319000 -20.011000 154 " " L L 2 "LEU " "HD11" 1 0 2 1 42.8 2363 154 + 2364 41 -23.857000 -16.053000 -20.406000 154 " " L L 2 "LEU " "HD12" 1 0 2 1 42.8 2364 154 + 2365 41 -25.340000 -15.115000 -20.699000 154 " " L L 2 "LEU " "HD13" 1 0 2 1 42.8 2365 154 + 2366 41 -25.152000 -13.495000 -18.096000 154 " " L L 2 "LEU " "HD21" 1 0 2 1 38.46 2366 154 + 2367 41 -26.679000 -14.257000 -18.603000 154 " " L L 2 "LEU " "HD22" 1 0 2 1 38.46 2367 154 + 2368 41 -26.003000 -14.603000 -16.994000 154 " " L L 2 "LEU " "HD23" 1 0 2 1 38.46 2368 154 + 2369 25 -25.049000 -19.862000 -17.128000 155 " " Q L 2 "GLN " " N " 7 0 0 1 23.04 2369 155 + 2370 3 -25.503000 -20.983000 -16.321000 155 " " Q L 2 "GLN " " CA " 6 0 0 1 24.83 2370 155 + 2371 2 -26.330000 -20.498000 -15.133000 155 " " Q L 2 "GLN " " C " 6 0 0 1 28.61 2371 155 + 2372 15 -26.029000 -19.462000 -14.534000 155 " " Q L 2 "GLN " " O " 8 0 0 1 25 2372 155 + 2373 3 -24.293000 -21.782000 -15.818000 155 " " Q L 2 "GLN " " CB " 6 0 0 1 24.61 2373 155 + 2374 3 -23.411000 -22.334000 -16.936000 155 " " Q L 2 "GLN " " CG " 6 0 0 1 23.5 2374 155 + 2375 2 -24.191000 -23.224000 -17.889000 155 " " Q L 2 "GLN " " CD " 6 0 0 1 23.66 2375 155 + 2376 15 -24.613000 -24.386000 -17.397000 155 " " Q L 2 "GLN " " OE1" 8 0 0 1 25.24 2376 155 + 2377 25 -24.441000 -22.859000 -19.045000 155 " " Q L 2 "GLN " " NE2" 7 0 0 1 18.74 2377 155 + 2378 43 -24.155000 -19.457000 -16.891000 155 " " Q L 2 "GLN " " H " 1 0 0 1 23.04 2378 155 + 2379 41 -26.122000 -21.633000 -16.939000 155 " " Q L 2 "GLN " " HA " 1 0 0 1 24.83 2379 155 + 2380 41 -24.638000 -22.604000 -15.190000 155 " " Q L 2 "GLN " " HB3" 1 0 0 1 24.61 2380 155 + 2381 41 -23.692000 -21.153000 -15.161000 155 " " Q L 2 "GLN " " HB2" 1 0 0 1 24.61 2381 155 + 2382 41 -22.588000 -22.901000 -16.502000 155 " " Q L 2 "GLN " " HG3" 1 0 0 1 23.5 2382 155 + 2383 41 -22.970000 -21.507000 -17.492000 155 " " Q L 2 "GLN " " HG2" 1 0 0 1 23.5 2383 155 + 2384 43 -24.961000 -23.464000 -19.664000 155 " " Q L 2 "GLN " "HE22" 1 0 0 1 18.74 2384 155 + 2385 43 -24.125000 -21.956000 -19.369000 155 " " Q L 2 "GLN " "HE21" 1 0 0 1 18.74 2385 155 + 2386 25 -27.379000 -21.247000 -14.808000 156 " " S L 2 "SER " " N " 7 0 0 1 27.65 2386 156 + 2387 3 -28.105000 -21.049000 -13.554000 156 " " S L 2 "SER " " CA " 6 0 0 1 29.46 2387 156 + 2388 2 -28.453000 -22.412000 -12.953000 156 " " S L 2 "SER " " C " 6 0 0 1 28.25 2388 156 + 2389 15 -28.859000 -23.333000 -13.678000 156 " " S L 2 "SER " " O " 8 0 0 1 31.54 2389 156 + 2390 3 -29.370000 -20.209000 -13.786000 156 " " S L 2 "SER " " CB " 6 0 0 1 28.73 2390 156 + 2391 16 -30.294000 -20.895000 -14.617000 156 " " S L 2 "SER " " OG " 8 0 0 1 30.86 2391 156 + 2392 43 -27.693000 -21.975000 -15.434000 156 " " S L 2 "SER " " H " 1 0 0 1 27.65 2392 156 + 2393 41 -27.457000 -20.517000 -12.857000 156 " " S L 2 "SER " " HA " 1 0 0 1 29.46 2393 156 + 2394 41 -29.097000 -19.262000 -14.252000 156 " " S L 2 "SER " " HB3" 1 0 0 1 28.73 2394 156 + 2395 41 -29.839000 -19.987000 -12.827000 156 " " S L 2 "SER " " HB2" 1 0 0 1 28.73 2395 156 + 2396 42 -30.547000 -21.722000 -14.200000 156 " " S L 2 "SER " " HG " 1 0 0 1 30.86 2396 156 + 2397 25 -28.283000 -22.538000 -11.642000 157 " " G L 2 "GLY " " N " 7 0 0 1 25.54 2397 157 + 2398 3 -28.793000 -23.687000 -10.901000 157 " " G L 2 "GLY " " CA " 6 0 0 1 27.25 2398 157 + 2399 2 -27.871000 -24.883000 -10.741000 157 " " G L 2 "GLY " " C " 6 0 0 1 30.02 2399 157 + 2400 15 -28.274000 -25.903000 -10.179000 157 " " G L 2 "GLY " " O " 8 0 0 1 33.64 2400 157 + 2401 43 -27.787000 -21.825000 -11.126000 157 " " G L 2 "GLY " " H " 1 0 0 1 25.54 2401 157 + 2402 41 -29.730000 -24.015000 -11.350000 157 " " G L 2 "GLY " " HA3" 1 0 0 1 27.25 2402 157 + 2403 41 -29.127000 -23.358000 -9.917000 157 " " G L 2 "GLY " " HA2" 1 0 0 1 27.25 2403 157 + 2404 25 -26.643000 -24.762000 -11.230000 158 " " N L 2 "ASN " " N " 7 0 0 1 20.95 2404 158 + 2405 3 -25.678000 -25.869000 -11.201000 158 " " N L 2 "ASN " " CA " 6 0 0 1 21.34 2405 158 + 2406 2 -24.339000 -25.501000 -10.570000 158 " " N L 2 "ASN " " C " 6 0 0 1 21.83 2406 158 + 2407 15 -23.323000 -26.178000 -10.801000 158 " " N L 2 "ASN " " O " 8 0 0 1 21.6 2407 158 + 2408 3 -25.457000 -26.454000 -12.610000 158 " " N L 2 "ASN " " CB " 6 0 0 1 24.38 2408 158 + 2409 2 -25.262000 -25.381000 -13.684000 158 " " N L 2 "ASN " " CG " 6 0 0 1 26.09 2409 158 + 2410 15 -24.982000 -24.146000 -13.267000 158 " " N L 2 "ASN " " OD1" 8 0 0 1 32.43 2410 158 + 2411 25 -25.393000 -25.668000 -14.886000 158 " " N L 2 "ASN " " ND2" 7 0 0 1 21.43 2411 158 + 2412 43 -26.346000 -23.887000 -11.639000 158 " " N L 2 "ASN " " H " 1 0 0 1 20.95 2412 158 + 2413 41 -26.114000 -26.659000 -10.590000 158 " " N L 2 "ASN " " HA " 1 0 0 1 21.34 2413 158 + 2414 41 -26.305000 -27.084000 -12.878000 158 " " N L 2 "ASN " " HB3" 1 0 0 1 24.38 2414 158 + 2415 41 -24.590000 -27.114000 -12.596000 158 " " N L 2 "ASN " " HB2" 1 0 0 1 24.38 2415 158 + 2416 43 -25.264000 -24.957000 -15.592000 158 " " N L 2 "ASN " "HD22" 1 0 0 1 21.43 2416 158 + 2417 43 -25.629000 -26.612000 -15.157000 158 " " N L 2 "ASN " "HD21" 1 0 0 1 21.43 2417 158 + 2418 25 -24.349000 -24.450000 -9.749000 159 " " S L 2 "SER " " N " 7 0 2 1 20.37 2418 159 + 2419 3 -23.154000 -24.011000 -9.043000 159 " " S L 2 "SER " " CA " 6 0 2 1 18.67 2419 159 + 2420 2 -23.420000 -23.722000 -7.568000 159 " " S L 2 "SER " " C " 6 0 2 1 22.7 2420 159 + 2421 15 -24.568000 -23.450000 -7.166000 159 " " S L 2 "SER " " O " 8 0 2 1 21.09 2421 159 + 2422 3 -22.510000 -22.787000 -9.720000 159 " " S L 2 "SER " " CB " 6 0 2 1 22.2 2422 159 + 2423 16 -23.357000 -21.639000 -9.728000 159 " " S L 2 "SER " " OG " 8 0 2 1 23.38 2423 159 + 2424 43 -25.204000 -23.932000 -9.602000 159 " " S L 2 "SER " " H " 1 0 2 1 20.37 2424 159 + 2425 41 -22.431000 -24.826000 -9.089000 159 " " S L 2 "SER " " HA " 1 0 2 1 18.67 2425 159 + 2426 41 -22.236000 -23.042000 -10.744000 159 " " S L 2 "SER " " HB3" 1 0 2 1 22.2 2426 159 + 2427 41 -21.575000 -22.544000 -9.214000 159 " " S L 2 "SER " " HB2" 1 0 2 1 22.2 2427 159 + 2428 42 -23.570000 -21.392000 -8.825000 159 " " S L 2 "SER " " HG " 1 0 2 1 23.38 2428 159 + 2429 25 -22.359000 -23.829000 -6.770000 160 " " Q L 2 "GLN " " N " 7 0 2 1 19.7 2429 160 + 2430 3 -22.385000 -23.414000 -5.369000 160 " " Q L 2 "GLN " " CA " 6 0 2 1 21.25 2430 160 + 2431 2 -21.135000 -22.632000 -5.043000 160 " " Q L 2 "GLN " " C " 6 0 2 1 20.33 2431 160 + 2432 15 -20.060000 -22.903000 -5.582000 160 " " Q L 2 "GLN " " O " 8 0 2 1 20.69 2432 160 + 2433 3 -22.463000 -24.609000 -4.423000 160 " " Q L 2 "GLN " " CB " 6 0 2 1 21.61 2433 160 + 2434 3 -23.656000 -25.491000 -4.657000 160 " " Q L 2 "GLN " " CG " 6 0 2 1 23.45 2434 160 + 2435 2 -23.851000 -26.482000 -3.551000 160 " " Q L 2 "GLN " " CD " 6 0 2 1 28.47 2435 160 + 2436 15 -23.473000 -27.648000 -3.683000 160 " " Q L 2 "GLN " " OE1" 8 0 2 1 34.89 2436 160 + 2437 25 -24.460000 -26.039000 -2.451000 160 " " Q L 2 "GLN " " NE2" 7 0 2 1 28.31 2437 160 + 2438 43 -21.494000 -24.209000 -7.128000 160 " " Q L 2 "GLN " " H " 1 0 2 1 19.7 2438 160 + 2439 41 -23.254000 -22.776000 -5.205000 160 " " Q L 2 "GLN " " HA " 1 0 2 1 21.25 2439 160 + 2440 41 -22.472000 -24.254000 -3.392000 160 " " Q L 2 "GLN " " HB3" 1 0 2 1 21.61 2440 160 + 2441 41 -21.552000 -25.201000 -4.513000 160 " " Q L 2 "GLN " " HB2" 1 0 2 1 21.61 2441 160 + 2442 41 -23.535000 -26.021000 -5.602000 160 " " Q L 2 "GLN " " HG3" 1 0 2 1 23.45 2442 160 + 2443 41 -24.550000 -24.874000 -4.753000 160 " " Q L 2 "GLN " " HG2" 1 0 2 1 23.45 2443 160 + 2444 43 -24.617000 -26.665000 -1.674000 160 " " Q L 2 "GLN " "HE22" 1 0 2 1 28.31 2444 160 + 2445 43 -24.764000 -25.077000 -2.395000 160 " " Q L 2 "GLN " "HE21" 1 0 2 1 28.31 2445 160 + 2446 25 -21.272000 -21.704000 -4.112000 161 " " E L 2 "GLU " " N " 7 0 2 1 17.92 2446 161 + 2447 3 -20.208000 -20.744000 -3.803000 161 " " E L 2 "GLU " " CA " 6 0 2 1 20.89 2447 161 + 2448 2 -19.951000 -20.764000 -2.302000 161 " " E L 2 "GLU " " C " 6 0 2 1 22.91 2448 161 + 2449 15 -20.872000 -21.019000 -1.522000 161 " " E L 2 "GLU " " O " 8 0 2 1 21.52 2449 161 + 2450 3 -20.774000 -19.379000 -4.158000 161 " " E L 2 "GLU " " CB " 6 0 2 1 27.07 2450 161 + 2451 3 -19.820000 -18.360000 -4.539000 161 " " E L 2 "GLU " " CG " 6 0 2 1 35.78 2451 161 + 2452 2 -20.541000 -17.126000 -5.012000 161 " " E L 2 "GLU " " CD " 6 0 2 1 31.62 2452 161 + 2453 15 -21.016000 -16.334000 -4.164000 161 " " E L 2 "GLU " " OE1" 8 0 2 1 34.15 2453 161 + 2454 18 -20.631000 -16.965000 -6.233000 161 " " E L 2 "GLU " " OE2" 8 -1 2 1 28.27 2454 161 + 2455 43 -22.132000 -21.639000 -3.586000 161 " " E L 2 "GLU " " H " 1 0 2 1 17.92 2455 161 + 2456 41 -19.300000 -20.959000 -4.367000 161 " " E L 2 "GLU " " HA " 1 0 2 1 20.89 2456 161 + 2457 41 -21.377000 -19.013000 -3.327000 161 " " E L 2 "GLU " " HB3" 1 0 2 1 27.07 2457 161 + 2458 41 -21.514000 -19.492000 -4.951000 161 " " E L 2 "GLU " " HB2" 1 0 2 1 27.07 2458 161 + 2459 41 -19.185000 -18.739000 -5.340000 161 " " E L 2 "GLU " " HG3" 1 0 2 1 35.78 2459 161 + 2460 41 -19.195000 -18.109000 -3.682000 161 " " E L 2 "GLU " " HG2" 1 0 2 1 35.78 2460 161 + 2461 25 -18.726000 -20.445000 -1.897000 162 " " S L 2 "SER " " N " 7 0 2 1 20.17 2461 162 + 2462 3 -18.418000 -20.268000 -0.497000 162 " " S L 2 "SER " " CA " 6 0 2 1 23 2462 162 + 2463 2 -17.356000 -19.169000 -0.331000 162 " " S L 2 "SER " " C " 6 0 2 1 20.46 2463 162 + 2464 15 -16.406000 -19.100000 -1.122000 162 " " S L 2 "SER " " O " 8 0 2 1 20.61 2464 162 + 2465 3 -17.918000 -21.620000 0.017000 162 " " S L 2 "SER " " CB " 6 0 2 1 29.17 2465 162 + 2466 16 -17.249000 -21.527000 1.215000 162 " " S L 2 "SER " " OG " 8 0 2 1 27.43 2466 162 + 2467 43 -17.987000 -20.321000 -2.574000 162 " " S L 2 "SER " " H " 1 0 2 1 20.17 2467 162 + 2468 41 -19.322000 -19.985000 0.042000 162 " " S L 2 "SER " " HA " 1 0 2 1 23 2468 162 + 2469 41 -17.264000 -22.071000 -0.729000 162 " " S L 2 "SER " " HB3" 1 0 2 1 29.17 2469 162 + 2470 41 -18.762000 -22.301000 0.126000 162 " " S L 2 "SER " " HB2" 1 0 2 1 29.17 2470 162 + 2471 42 -17.176000 -22.399000 1.610000 162 " " S L 2 "SER " " HG " 1 0 2 1 27.43 2471 162 + 2472 25 -17.528000 -18.314000 0.679000 163 " " V L 2 "VAL " " N " 7 0 2 1 20.35 2472 163 + 2473 3 -16.557000 -17.252000 0.997000 163 " " V L 2 "VAL " " CA " 6 0 2 1 20.28 2473 163 + 2474 2 -15.820000 -17.567000 2.306000 163 " " V L 2 "VAL " " C " 6 0 2 1 23.52 2474 163 + 2475 15 -16.402000 -18.108000 3.232000 163 " " V L 2 "VAL " " O " 8 0 2 1 20.38 2475 163 + 2476 3 -17.194000 -15.817000 1.039000 163 " " V L 2 "VAL " " CB " 6 0 2 1 22.95 2476 163 + 2477 3 -18.176000 -15.662000 2.213000 163 " " V L 2 "VAL " " CG1" 6 0 2 1 23.63 2477 163 + 2478 3 -16.093000 -14.729000 1.082000 163 " " V L 2 "VAL " " CG2" 6 0 2 1 20.85 2478 163 + 2479 43 -18.350000 -18.380000 1.262000 163 " " V L 2 "VAL " " H " 1 0 2 1 20.35 2479 163 + 2480 41 -15.812000 -17.249000 0.201000 163 " " V L 2 "VAL " " HA " 1 0 2 1 20.28 2480 163 + 2481 41 -17.758000 -15.679000 0.117000 163 " " V L 2 "VAL " " HB " 1 0 2 1 22.95 2481 163 + 2482 41 -18.595000 -14.656000 2.207000 163 " " V L 2 "VAL " "HG11" 1 0 2 1 23.63 2482 163 + 2483 41 -18.981000 -16.390000 2.113000 163 " " V L 2 "VAL " "HG12" 1 0 2 1 23.63 2483 163 + 2484 41 -17.649000 -15.830000 3.152000 163 " " V L 2 "VAL " "HG13" 1 0 2 1 23.63 2484 163 + 2485 41 -16.557000 -13.743000 1.111000 163 " " V L 2 "VAL " "HG21" 1 0 2 1 20.85 2485 163 + 2486 41 -15.479000 -14.867000 1.972000 163 " " V L 2 "VAL " "HG22" 1 0 2 1 20.85 2486 163 + 2487 41 -15.467000 -14.810000 0.193000 163 " " V L 2 "VAL " "HG23" 1 0 2 1 20.85 2487 163 + 2488 25 -14.535000 -17.239000 2.374000 164 " " T L 2 "THR " " N " 7 0 0 1 23.39 2488 164 + 2489 3 -13.765000 -17.488000 3.598000 164 " " T L 2 "THR " " CA " 6 0 0 1 21.8 2489 164 + 2490 2 -14.118000 -16.443000 4.658000 164 " " T L 2 "THR " " C " 6 0 0 1 22.1 2490 164 + 2491 15 -14.697000 -15.397000 4.361000 164 " " T L 2 "THR " " O " 8 0 0 1 22.81 2491 164 + 2492 3 -12.245000 -17.374000 3.368000 164 " " T L 2 "THR " " CB " 6 0 0 1 23.06 2492 164 + 2493 16 -11.947000 -16.054000 2.926000 164 " " T L 2 "THR " " OG1" 8 0 0 1 20.17 2493 164 + 2494 3 -11.747000 -18.359000 2.317000 164 " " T L 2 "THR " " CG2" 6 0 0 1 19.37 2494 164 + 2495 43 -14.079000 -16.814000 1.579000 164 " " T L 2 "THR " " H " 1 0 0 1 23.39 2495 164 + 2496 41 -14.000000 -18.482000 3.978000 164 " " T L 2 "THR " " HA " 1 0 0 1 21.8 2496 164 + 2497 41 -11.726000 -17.562000 4.308000 164 " " T L 2 "THR " " HB " 1 0 0 1 23.06 2497 164 + 2498 42 -11.851000 -15.476000 3.686000 164 " " T L 2 "THR " " HG1" 1 0 0 1 20.17 2498 164 + 2499 41 -10.671000 -18.242000 2.189000 164 " " T L 2 "THR " "HG21" 1 0 0 1 19.37 2499 164 + 2500 41 -11.965000 -19.377000 2.640000 164 " " T L 2 "THR " "HG22" 1 0 0 1 19.37 2500 164 + 2501 41 -12.248000 -18.164000 1.369000 164 " " T L 2 "THR " "HG23" 1 0 0 1 19.37 2501 164 + 2502 25 -13.737000 -16.731000 5.894000 165 " " E L 2 "GLU " " N " 7 0 0 1 20.46 2502 165 + 2503 3 -13.644000 -15.718000 6.913000 165 " " E L 2 "GLU " " CA " 6 0 0 1 23.81 2503 165 + 2504 2 -12.612000 -14.696000 6.445000 165 " " E L 2 "GLU " " C " 6 0 0 1 22.43 2504 165 + 2505 15 -11.806000 -14.959000 5.529000 165 " " E L 2 "GLU " " O " 8 0 0 1 21.78 2505 165 + 2506 3 -13.222000 -16.324000 8.264000 165 " " E L 2 "GLU " " CB " 6 0 0 1 23.22 2506 165 + 2507 3 -11.781000 -16.868000 8.316000 165 " " E L 2 "GLU " " CG " 6 0 0 1 31.42 2507 165 + 2508 2 -11.611000 -18.310000 7.798000 165 " " E L 2 "GLU " " CD " 6 0 0 1 41.29 2508 165 + 2509 15 -12.466000 -18.836000 7.018000 165 " " E L 2 "GLU " " OE1" 8 0 0 1 34.54 2509 165 + 2510 18 -10.584000 -18.917000 8.194000 165 " " E L 2 "GLU " " OE2" 8 -1 0 1 44.09 2510 165 + 2511 43 -13.503000 -17.682000 6.142000 165 " " E L 2 "GLU " " H " 1 0 0 1 20.46 2511 165 + 2512 41 -14.612000 -15.228000 7.024000 165 " " E L 2 "GLU " " HA " 1 0 0 1 23.81 2512 165 + 2513 41 -13.917000 -17.118000 8.536000 165 " " E L 2 "GLU " " HB3" 1 0 0 1 23.22 2513 165 + 2514 41 -13.355000 -15.581000 9.050000 165 " " E L 2 "GLU " " HB2" 1 0 0 1 23.22 2514 165 + 2515 41 -11.409000 -16.806000 9.339000 165 " " E L 2 "GLU " " HG3" 1 0 0 1 31.42 2515 165 + 2516 41 -11.124000 -16.203000 7.755000 165 " " E L 2 "GLU " " HG2" 1 0 0 1 31.42 2516 165 + 2517 25 -12.624000 -13.533000 7.076000 166 " " Q L 2 "GLN " " N " 7 0 0 1 23.74 2517 166 + 2518 3 -11.639000 -12.502000 6.752000 166 " " Q L 2 "GLN " " CA " 6 0 0 1 22.4 2518 166 + 2519 2 -10.228000 -12.937000 7.160000 166 " " Q L 2 "GLN " " C " 6 0 0 1 22.58 2519 166 + 2520 15 -10.037000 -13.588000 8.200000 166 " " Q L 2 "GLN " " O " 8 0 0 1 21.39 2520 166 + 2521 3 -12.040000 -11.199000 7.435000 166 " " Q L 2 "GLN " " CB " 6 0 0 1 23.12 2521 166 + 2522 3 -11.217000 -10.001000 7.038000 166 " " Q L 2 "GLN " " CG " 6 0 0 1 23.97 2522 166 + 2523 2 -11.857000 -8.698000 7.480000 166 " " Q L 2 "GLN " " CD " 6 0 0 1 24.2 2523 166 + 2524 15 -12.501000 -8.627000 8.536000 166 " " Q L 2 "GLN " " OE1" 8 0 0 1 24.02 2524 166 + 2525 25 -11.681000 -7.660000 6.681000 166 " " Q L 2 "GLN " " NE2" 7 0 0 1 20.16 2525 166 + 2526 43 -13.317000 -13.352000 7.788000 166 " " Q L 2 "GLN " " H " 1 0 0 1 23.74 2526 166 + 2527 41 -11.651000 -12.342000 5.674000 166 " " Q L 2 "GLN " " HA " 1 0 0 1 22.4 2527 166 + 2528 41 -11.991000 -11.328000 8.516000 166 " " Q L 2 "GLN " " HB3" 1 0 0 1 23.12 2528 166 + 2529 41 -13.092000 -10.996000 7.236000 166 " " Q L 2 "GLN " " HB2" 1 0 0 1 23.12 2529 166 + 2530 41 -11.088000 -9.993000 5.956000 166 " " Q L 2 "GLN " " HG3" 1 0 0 1 23.97 2530 166 + 2531 41 -10.222000 -10.083000 7.476000 166 " " Q L 2 "GLN " " HG2" 1 0 0 1 23.97 2531 166 + 2532 43 -12.082000 -6.765000 6.920000 166 " " Q L 2 "GLN " "HE22" 1 0 0 1 20.16 2532 166 + 2533 43 -11.145000 -7.762000 5.831000 166 " " Q L 2 "GLN " "HE21" 1 0 0 1 20.16 2533 166 + 2534 25 -9.236000 -12.544000 6.360000 167 " " D L 2 "ASP " " N " 7 0 0 1 21.95 2534 167 + 2535 3 -7.850000 -12.884000 6.633000 167 " " D L 2 "ASP " " CA " 6 0 0 1 21.93 2535 167 + 2536 2 -7.308000 -12.024000 7.778000 167 " " D L 2 "ASP " " C " 6 0 0 1 24.68 2536 167 + 2537 15 -7.524000 -10.814000 7.790000 167 " " D L 2 "ASP " " O " 8 0 0 1 23.44 2537 167 + 2538 3 -7.007000 -12.695000 5.374000 167 " " D L 2 "ASP " " CB " 6 0 0 1 22.15 2538 167 + 2539 2 -5.620000 -13.304000 5.502000 167 " " D L 2 "ASP " " CG " 6 0 0 1 27.42 2539 167 + 2540 15 -5.465000 -14.497000 5.172000 167 " " D L 2 "ASP " " OD1" 8 0 0 1 27.94 2540 167 + 2541 18 -4.687000 -12.583000 5.898000 167 " " D L 2 "ASP " " OD2" 8 -1 0 1 27.64 2541 167 + 2542 43 -9.438000 -11.994000 5.537000 167 " " D L 2 "ASP " " H " 1 0 0 1 21.95 2542 167 + 2543 41 -7.801000 -13.931000 6.931000 167 " " D L 2 "ASP " " HA " 1 0 0 1 21.93 2543 167 + 2544 41 -6.917000 -11.631000 5.155000 167 " " D L 2 "ASP " " HB3" 1 0 0 1 22.15 2544 167 + 2545 41 -7.522000 -13.141000 4.523000 167 " " D L 2 "ASP " " HB2" 1 0 0 1 22.15 2545 167 + 2546 25 -6.613000 -12.652000 8.738000 168 " " S L 2 "SER " " N " 7 0 0 1 21.2 2546 168 + 2547 3 -6.080000 -11.937000 9.911000 168 " " S L 2 "SER " " CA " 6 0 0 1 18.67 2547 168 + 2548 2 -4.843000 -11.098000 9.603000 168 " " S L 2 "SER " " C " 6 0 0 1 25.11 2548 168 + 2549 15 -4.422000 -10.293000 10.432000 168 " " S L 2 "SER " " O " 8 0 0 1 24.33 2549 168 + 2550 3 -5.771000 -12.920000 11.064000 168 " " S L 2 "SER " " CB " 6 0 0 1 26.53 2550 168 + 2551 16 -6.940000 -13.561000 11.554000 168 " " S L 2 "SER " " OG " 8 0 0 1 31.32 2551 168 + 2552 43 -6.441000 -13.645000 8.670000 168 " " S L 2 "SER " " H " 1 0 0 1 21.2 2552 168 + 2553 41 -6.857000 -11.257000 10.260000 168 " " S L 2 "SER " " HA " 1 0 0 1 18.67 2553 168 + 2554 41 -5.284000 -12.383000 11.878000 168 " " S L 2 "SER " " HB3" 1 0 0 1 26.53 2554 168 + 2555 41 -5.063000 -13.673000 10.718000 168 " " S L 2 "SER " " HB2" 1 0 0 1 26.53 2555 168 + 2556 42 -6.703000 -14.160000 12.266000 168 " " S L 2 "SER " " HG " 1 0 0 1 31.32 2556 168 + 2557 25 -4.241000 -11.280000 8.425000 169 " " K L 2 "LYS " " N " 7 0 0 1 25.18 2557 169 + 2558 3 -3.045000 -10.511000 8.080000 169 " " K L 2 "LYS " " CA " 6 0 0 1 24.41 2558 169 + 2559 2 -3.298000 -9.376000 7.079000 169 " " K L 2 "LYS " " C " 6 0 0 1 23.32 2559 169 + 2560 15 -2.752000 -8.288000 7.244000 169 " " K L 2 "LYS " " O " 8 0 0 1 24.45 2560 169 + 2561 3 -1.927000 -11.419000 7.555000 169 " " K L 2 "LYS " " CB " 6 0 0 1 28.54 2561 169 + 2562 3 -1.406000 -12.438000 8.548000 169 " " K L 2 "LYS " " CG " 6 0 0 1 33.02 2562 169 + 2563 3 -0.498000 -13.428000 7.816000 169 " " K L 2 "LYS " " CD " 6 0 0 1 42.26 2563 169 + 2564 3 -0.122000 -14.612000 8.682000 169 " " K L 2 "LYS " " CE " 6 0 0 1 46.91 2564 169 + 2565 32 1.061000 -14.301000 9.511000 169 " " K L 2 "LYS " " NZ " 7 1 0 1 47.85 2565 169 + 2566 43 -4.611000 -11.951000 7.767000 169 " " K L 2 "LYS " " H " 1 0 0 1 25.18 2566 169 + 2567 41 -2.681000 -10.053000 9.000000 169 " " K L 2 "LYS " " HA " 1 0 0 1 24.41 2567 169 + 2568 41 -1.099000 -10.804000 7.202000 169 " " K L 2 "LYS " " HB3" 1 0 0 1 28.54 2568 169 + 2569 41 -2.272000 -11.933000 6.658000 169 " " K L 2 "LYS " " HB2" 1 0 0 1 28.54 2569 169 + 2570 41 -2.245000 -12.974000 8.992000 169 " " K L 2 "LYS " " HG3" 1 0 0 1 33.02 2570 169 + 2571 41 -0.836000 -11.929000 9.325000 169 " " K L 2 "LYS " " HG2" 1 0 0 1 33.02 2571 169 + 2572 41 0.407000 -12.916000 7.489000 169 " " K L 2 "LYS " " HD3" 1 0 0 1 42.26 2572 169 + 2573 41 -1.000000 -13.782000 6.916000 169 " " K L 2 "LYS " " HD2" 1 0 0 1 42.26 2573 169 + 2574 41 0.095000 -15.471000 8.048000 169 " " K L 2 "LYS " " HE3" 1 0 0 1 46.91 2574 169 + 2575 41 -0.961000 -14.870000 9.329000 169 " " K L 2 "LYS " " HE2" 1 0 0 1 46.91 2575 169 + 2576 44 0.871000 -13.488000 10.079000 169 " " K L 2 "LYS " " HZ1" 1 0 0 1 47.85 2576 169 + 2577 44 1.269000 -15.087000 10.110000 169 " " K L 2 "LYS " " HZ2" 1 0 0 1 47.85 2577 169 + 2578 44 1.853000 -14.115000 8.912000 169 " " K L 2 "LYS " " HZ3" 1 0 0 1 47.85 2578 169 + 2579 25 -4.092000 -9.625000 6.038000 170 " " D L 2 "ASP " " N " 7 0 0 1 22.79 2579 170 + 2580 3 -4.333000 -8.587000 5.020000 170 " " D L 2 "ASP " " CA " 6 0 0 1 24.14 2580 170 + 2581 2 -5.798000 -8.159000 4.917000 170 " " D L 2 "ASP " " C " 6 0 0 1 22.77 2581 170 + 2582 15 -6.145000 -7.343000 4.066000 170 " " D L 2 "ASP " " O " 8 0 0 1 18.12 2582 170 + 2583 3 -3.770000 -8.988000 3.643000 170 " " D L 2 "ASP " " CB " 6 0 0 1 26.4 2583 170 + 2584 2 -4.547000 -10.125000 2.985000 170 " " D L 2 "ASP " " CG " 6 0 0 1 27.94 2584 170 + 2585 15 -5.642000 -10.487000 3.465000 170 " " D L 2 "ASP " " OD1" 8 0 0 1 23.23 2585 170 + 2586 18 -4.055000 -10.670000 1.964000 170 " " D L 2 "ASP " " OD2" 8 -1 0 1 30.02 2586 170 + 2587 43 -4.532000 -10.529000 5.944000 170 " " D L 2 "ASP " " H " 1 0 0 1 22.79 2587 170 + 2588 41 -3.775000 -7.706000 5.338000 170 " " D L 2 "ASP " " HA " 1 0 0 1 24.14 2588 170 + 2589 41 -2.725000 -9.278000 3.750000 170 " " D L 2 "ASP " " HB3" 1 0 0 1 26.4 2589 170 + 2590 41 -3.772000 -8.120000 2.984000 170 " " D L 2 "ASP " " HB2" 1 0 0 1 26.4 2590 170 + 2591 25 -6.646000 -8.742000 5.768000 171 " " S L 2 "SER " " N " 7 0 0 1 18.83 2591 171 + 2592 3 -8.060000 -8.343000 5.890000 171 " " S L 2 "SER " " CA " 6 0 0 1 18.83 2592 171 + 2593 2 -8.872000 -8.552000 4.591000 171 " " S L 2 "SER " " C " 6 0 0 1 20.75 2593 171 + 2594 15 -9.918000 -7.913000 4.399000 171 " " S L 2 "SER " " O " 8 0 0 1 22.37 2594 171 + 2595 3 -8.208000 -6.885000 6.392000 171 " " S L 2 "SER " " CB " 6 0 0 1 22.16 2595 171 + 2596 16 -7.317000 -6.573000 7.471000 171 " " S L 2 "SER " " OG " 8 0 0 1 21.84 2596 171 + 2597 43 -6.327000 -9.492000 6.365000 171 " " S L 2 "SER " " H " 1 0 0 1 18.83 2597 171 + 2598 41 -8.506000 -8.986000 6.649000 171 " " S L 2 "SER " " HA " 1 0 0 1 18.83 2598 171 + 2599 41 -9.236000 -6.714000 6.711000 171 " " S L 2 "SER " " HB3" 1 0 0 1 22.16 2599 171 + 2600 41 -8.030000 -6.197000 5.565000 171 " " S L 2 "SER " " HB2" 1 0 0 1 22.16 2600 171 + 2601 42 -6.409000 -6.691000 7.182000 171 " " S L 2 "SER " " HG " 1 0 0 1 21.84 2601 171 + 2602 25 -8.409000 -9.458000 3.728000 172 " " T L 2 "THR " " N " 7 0 0 1 20.72 2602 172 + 2603 3 -9.164000 -9.804000 2.509000 172 " " T L 2 "THR " " CA " 6 0 0 1 19.83 2603 172 + 2604 2 -10.044000 -11.035000 2.691000 172 " " T L 2 "THR " " C " 6 0 0 1 21.66 2604 172 + 2605 15 -9.992000 -11.722000 3.722000 172 " " T L 2 "THR " " O " 8 0 0 1 20.81 2605 172 + 2606 3 -8.234000 -10.062000 1.316000 172 " " T L 2 "THR " " CB " 6 0 0 1 18.4 2606 172 + 2607 16 -7.407000 -11.208000 1.591000 172 " " T L 2 "THR " " OG1" 8 0 0 1 22.51 2607 172 + 2608 3 -7.350000 -8.799000 0.999000 172 " " T L 2 "THR " " CG2" 6 0 0 1 19.54 2608 172 + 2609 43 -7.528000 -9.919000 3.904000 172 " " T L 2 "THR " " H " 1 0 0 1 20.72 2609 172 + 2610 41 -9.809000 -8.961000 2.260000 172 " " T L 2 "THR " " HA " 1 0 0 1 19.83 2610 172 + 2611 41 -8.847000 -10.281000 0.442000 172 " " T L 2 "THR " " HB " 1 0 0 1 18.4 2611 172 + 2612 42 -6.759000 -10.982000 2.263000 172 " " T L 2 "THR " " HG1" 1 0 0 1 22.51 2612 172 + 2613 41 -6.702000 -9.013000 0.149000 172 " " T L 2 "THR " "HG21" 1 0 0 1 19.54 2613 172 + 2614 41 -7.995000 -7.954000 0.760000 172 " " T L 2 "THR " "HG22" 1 0 0 1 19.54 2614 172 + 2615 41 -6.740000 -8.555000 1.868000 172 " " T L 2 "THR " "HG23" 1 0 0 1 19.54 2615 172 + 2616 25 -10.825000 -11.322000 1.655000 173 " " Y L 2 "TYR " " N " 7 0 2 1 20.5 2616 173 + 2617 3 -11.627000 -12.540000 1.575000 173 " " Y L 2 "TYR " " CA " 6 0 2 1 20.46 2617 173 + 2618 2 -11.219000 -13.310000 0.329000 173 " " Y L 2 "TYR " " C " 6 0 2 1 21.9 2618 173 + 2619 15 -10.672000 -12.735000 -0.614000 173 " " Y L 2 "TYR " " O " 8 0 2 1 19.98 2619 173 + 2620 3 -13.110000 -12.174000 1.471000 173 " " Y L 2 "TYR " " CB " 6 0 2 1 23.62 2620 173 + 2621 2 -13.607000 -11.383000 2.654000 173 " " Y L 2 "TYR " " CG " 6 0 2 1 25.63 2621 173 + 2622 2 -13.481000 -9.992000 2.700000 173 " " Y L 2 "TYR " " CD1" 6 0 2 1 28.59 2622 173 + 2623 2 -14.169000 -12.034000 3.755000 173 " " Y L 2 "TYR " " CD2" 6 0 2 1 24.72 2623 173 + 2624 2 -13.922000 -9.262000 3.820000 173 " " Y L 2 "TYR " " CE1" 6 0 2 1 26.56 2624 173 + 2625 2 -14.613000 -11.325000 4.870000 173 " " Y L 2 "TYR " " CE2" 6 0 2 1 25.97 2625 173 + 2626 2 -14.490000 -9.943000 4.894000 173 " " Y L 2 "TYR " " CZ " 6 0 2 1 26.66 2626 173 + 2627 16 -14.927000 -9.245000 5.992000 173 " " Y L 2 "TYR " " OH " 8 0 2 1 25.97 2627 173 + 2628 43 -10.883000 -10.684000 0.874000 173 " " Y L 2 "TYR " " H " 1 0 2 1 20.5 2628 173 + 2629 41 -11.458000 -13.153000 2.460000 173 " " Y L 2 "TYR " " HA " 1 0 2 1 20.46 2629 173 + 2630 41 -13.701000 -13.084000 1.370000 173 " " Y L 2 "TYR " " HB3" 1 0 2 1 23.62 2630 173 + 2631 41 -13.279000 -11.604000 0.557000 173 " " Y L 2 "TYR " " HB2" 1 0 2 1 23.62 2631 173 + 2632 41 -13.040000 -9.462000 1.869000 173 " " Y L 2 "TYR " " HD1" 1 0 2 1 28.59 2632 173 + 2633 41 -14.267000 -13.110000 3.754000 173 " " Y L 2 "TYR " " HD2" 1 0 2 1 24.72 2633 173 + 2634 41 -13.818000 -8.187000 3.839000 173 " " Y L 2 "TYR " " HE1" 1 0 2 1 26.56 2634 173 + 2635 41 -15.049000 -11.851000 5.706000 173 " " Y L 2 "TYR " " HE2" 1 0 2 1 25.97 2635 173 + 2636 42 -14.587000 -8.348000 5.957000 173 " " Y L 2 "TYR " " HH " 1 0 2 1 25.97 2636 173 + 2637 25 -11.496000 -14.606000 0.327000 174 " " S L 2 "SER " " N " 7 0 2 1 21.37 2637 174 + 2638 3 -11.388000 -15.398000 -0.889000 174 " " S L 2 "SER " " CA " 6 0 2 1 19.24 2638 174 + 2639 2 -12.698000 -16.142000 -1.116000 174 " " S L 2 "SER " " C " 6 0 2 1 20.36 2639 174 + 2640 15 -13.493000 -16.329000 -0.177000 174 " " S L 2 "SER " " O " 8 0 2 1 20.31 2640 174 + 2641 3 -10.164000 -16.336000 -0.824000 174 " " S L 2 "SER " " CB " 6 0 2 1 19.91 2641 174 + 2642 16 -8.950000 -15.583000 -0.715000 174 " " S L 2 "SER " " OG " 8 0 2 1 19.56 2642 174 + 2643 43 -11.788000 -15.061000 1.180000 174 " " S L 2 "SER " " H " 1 0 2 1 21.37 2643 174 + 2644 41 -11.242000 -14.713000 -1.724000 174 " " S L 2 "SER " " HA " 1 0 2 1 19.24 2644 174 + 2645 41 -10.130000 -16.951000 -1.723000 174 " " S L 2 "SER " " HB3" 1 0 2 1 19.91 2645 174 + 2646 41 -10.259000 -16.998000 0.037000 174 " " S L 2 "SER " " HB2" 1 0 2 1 19.91 2646 174 + 2647 42 -8.365000 -16.008000 -0.084000 174 " " S L 2 "SER " " HG " 1 0 2 1 19.56 2647 174 + 2648 25 -12.929000 -16.564000 -2.352000 175 " " L L 2 "LEU " " N " 7 0 2 1 20.06 2648 175 + 2649 3 -14.201000 -17.193000 -2.709000 175 " " L L 2 "LEU " " CA " 6 0 2 1 21.62 2649 175 + 2650 2 -13.955000 -18.291000 -3.717000 175 " " L L 2 "LEU " " C " 6 0 2 1 23 2650 175 + 2651 15 -13.153000 -18.131000 -4.636000 175 " " L L 2 "LEU " " O " 8 0 2 1 22.41 2651 175 + 2652 3 -15.145000 -16.145000 -3.303000 175 " " L L 2 "LEU " " CB " 6 0 2 1 20.19 2652 175 + 2653 3 -16.549000 -16.592000 -3.739000 175 " " L L 2 "LEU " " CG " 6 0 2 1 23.21 2653 175 + 2654 3 -17.538000 -15.431000 -3.578000 175 " " L L 2 "LEU " " CD1" 6 0 2 1 27.18 2654 175 + 2655 3 -16.583000 -17.122000 -5.173000 175 " " L L 2 "LEU " " CD2" 6 0 2 1 24.61 2655 175 + 2656 43 -12.221000 -16.453000 -3.064000 175 " " L L 2 "LEU " " H " 1 0 2 1 20.06 2656 175 + 2657 41 -14.655000 -17.620000 -1.815000 175 " " L L 2 "LEU " " HA " 1 0 2 1 21.62 2657 175 + 2658 41 -14.651000 -15.654000 -4.141000 175 " " L L 2 "LEU " " HB3" 1 0 2 1 20.19 2658 175 + 2659 41 -15.236000 -15.312000 -2.606000 175 " " L L 2 "LEU " " HB2" 1 0 2 1 20.19 2659 175 + 2660 41 -16.866000 -17.397000 -3.076000 175 " " L L 2 "LEU " " HG " 1 0 2 1 23.21 2660 175 + 2661 41 -18.532000 -15.754000 -3.889000 175 " " L L 2 "LEU " "HD11" 1 0 2 1 27.18 2661 175 + 2662 41 -17.567000 -15.120000 -2.534000 175 " " L L 2 "LEU " "HD12" 1 0 2 1 27.18 2662 175 + 2663 41 -17.219000 -14.593000 -4.197000 175 " " L L 2 "LEU " "HD13" 1 0 2 1 27.18 2663 175 + 2664 41 -17.600000 -17.423000 -5.426000 175 " " L L 2 "LEU " "HD21" 1 0 2 1 24.61 2664 175 + 2665 41 -16.255000 -16.340000 -5.858000 175 " " L L 2 "LEU " "HD22" 1 0 2 1 24.61 2665 175 + 2666 41 -15.918000 -17.982000 -5.259000 175 " " L L 2 "LEU " "HD23" 1 0 2 1 24.61 2666 175 + 2667 25 -14.661000 -19.406000 -3.536000 176 " " S L 2 "SER " " N " 7 0 2 1 21.41 2667 176 + 2668 3 -14.582000 -20.535000 -4.445000 176 " " S L 2 "SER " " CA " 6 0 2 1 24.8 2668 176 + 2669 2 -15.983000 -20.760000 -5.005000 176 " " S L 2 "SER " " C " 6 0 2 1 27.61 2669 176 + 2670 15 -16.967000 -20.690000 -4.263000 176 " " S L 2 "SER " " O " 8 0 2 1 27.64 2670 176 + 2671 3 -14.082000 -21.754000 -3.661000 176 " " S L 2 "SER " " CB " 6 0 2 1 27.48 2671 176 + 2672 16 -14.029000 -22.950000 -4.423000 176 " " S L 2 "SER " " OG " 8 0 2 1 36.47 2672 176 + 2673 43 -15.280000 -19.488000 -2.742000 176 " " S L 2 "SER " " H " 1 0 2 1 21.41 2673 176 + 2674 41 -13.891000 -20.309000 -5.257000 176 " " S L 2 "SER " " HA " 1 0 2 1 24.8 2674 176 + 2675 41 -14.718000 -21.909000 -2.789000 176 " " S L 2 "SER " " HB3" 1 0 2 1 27.48 2675 176 + 2676 41 -13.094000 -21.541000 -3.254000 176 " " S L 2 "SER " " HB2" 1 0 2 1 27.48 2676 176 + 2677 42 -14.907000 -23.163000 -4.747000 176 " " S L 2 "SER " " HG " 1 0 2 1 36.47 2677 176 + 2678 25 -16.085000 -20.963000 -6.318000 177 " " S L 2 "SER " " N " 7 0 2 1 22.69 2678 177 + 2679 3 -17.342000 -21.355000 -6.935000 177 " " S L 2 "SER " " CA " 6 0 2 1 23.35 2679 177 + 2680 2 -17.133000 -22.644000 -7.726000 177 " " S L 2 "SER " " C " 6 0 2 1 22.47 2680 177 + 2681 15 -16.172000 -22.781000 -8.493000 177 " " S L 2 "SER " " O " 8 0 2 1 25.08 2681 177 + 2682 3 -17.891000 -20.242000 -7.833000 177 " " S L 2 "SER " " CB " 6 0 2 1 26.27 2682 177 + 2683 16 -19.075000 -20.660000 -8.496000 177 " " S L 2 "SER " " OG " 8 0 2 1 23.43 2683 177 + 2684 43 -15.276000 -20.845000 -6.912000 177 " " S L 2 "SER " " H " 1 0 2 1 22.69 2684 177 + 2685 41 -18.067000 -21.549000 -6.145000 177 " " S L 2 "SER " " HA " 1 0 2 1 23.35 2685 177 + 2686 41 -17.139000 -19.968000 -8.572000 177 " " S L 2 "SER " " HB3" 1 0 2 1 26.27 2686 177 + 2687 41 -18.105000 -19.361000 -7.229000 177 " " S L 2 "SER " " HB2" 1 0 2 1 26.27 2687 177 + 2688 42 -19.743000 -20.888000 -7.845000 177 " " S L 2 "SER " " HG " 1 0 2 1 23.43 2688 177 + 2689 25 -18.029000 -23.594000 -7.522000 178 " " T L 2 "THR " " N " 7 0 2 1 20.85 2689 178 + 2690 3 -17.926000 -24.878000 -8.188000 178 " " T L 2 "THR " " CA " 6 0 2 1 21.1 2690 178 + 2691 2 -19.134000 -25.088000 -9.063000 178 " " T L 2 "THR " " C " 6 0 2 1 22.33 2691 178 + 2692 15 -20.263000 -25.018000 -8.588000 178 " " T L 2 "THR " " O " 8 0 2 1 21.91 2692 178 + 2693 3 -17.831000 -26.039000 -7.171000 178 " " T L 2 "THR " " CB " 6 0 2 1 21.18 2693 178 + 2694 16 -16.691000 -25.829000 -6.324000 178 " " T L 2 "THR " " OG1" 8 0 2 1 26.9 2694 178 + 2695 3 -17.721000 -27.393000 -7.902000 178 " " T L 2 "THR " " CG2" 6 0 2 1 21.72 2695 178 + 2696 43 -18.802000 -23.432000 -6.893000 178 " " T L 2 "THR " " H " 1 0 2 1 20.85 2696 178 + 2697 41 -17.033000 -24.881000 -8.812000 178 " " T L 2 "THR " " HA " 1 0 2 1 21.1 2697 178 + 2698 41 -18.731000 -26.043000 -6.556000 178 " " T L 2 "THR " " HB " 1 0 2 1 21.18 2698 178 + 2699 42 -16.789000 -24.997000 -5.856000 178 " " T L 2 "THR " " HG1" 1 0 2 1 26.9 2699 178 + 2700 41 -17.655000 -28.198000 -7.170000 178 " " T L 2 "THR " "HG21" 1 0 2 1 21.72 2700 178 + 2701 41 -18.602000 -27.542000 -8.526000 178 " " T L 2 "THR " "HG22" 1 0 2 1 21.72 2701 178 + 2702 41 -16.828000 -27.397000 -8.527000 178 " " T L 2 "THR " "HG23" 1 0 2 1 21.72 2702 178 + 2703 25 -18.882000 -25.317000 -10.346000 179 " " L L 2 "LEU " " N " 7 0 2 1 18.39 2703 179 + 2704 3 -19.920000 -25.704000 -11.302000 179 " " L L 2 "LEU " " CA " 6 0 2 1 20.34 2704 179 + 2705 2 -19.922000 -27.230000 -11.392000 179 " " L L 2 "LEU " " C " 6 0 2 1 21.67 2705 179 + 2706 15 -18.902000 -27.834000 -11.719000 179 " " L L 2 "LEU " " O " 8 0 2 1 21.94 2706 179 + 2707 3 -19.631000 -25.081000 -12.676000 179 " " L L 2 "LEU " " CB " 6 0 2 1 18.48 2707 179 + 2708 3 -20.581000 -25.352000 -13.867000 179 " " L L 2 "LEU " " CG " 6 0 2 1 20.28 2708 179 + 2709 3 -21.865000 -24.525000 -13.694000 179 " " L L 2 "LEU " " CD1" 6 0 2 1 19.49 2709 179 + 2710 3 -19.952000 -25.021000 -15.195000 179 " " L L 2 "LEU " " CD2" 6 0 2 1 21.78 2710 179 + 2711 43 -17.940000 -25.226000 -10.700000 179 " " L L 2 "LEU " " H " 1 0 2 1 18.39 2711 179 + 2712 41 -20.890000 -25.360000 -10.944000 179 " " L L 2 "LEU " " HA " 1 0 2 1 20.34 2712 179 + 2713 41 -18.613000 -25.333000 -12.971000 179 " " L L 2 "LEU " " HB3" 1 0 2 1 18.48 2713 179 + 2714 41 -19.510000 -24.004000 -12.558000 179 " " L L 2 "LEU " " HB2" 1 0 2 1 18.48 2714 179 + 2715 41 -20.847000 -26.409000 -13.864000 179 " " L L 2 "LEU " " HG " 1 0 2 1 20.28 2715 179 + 2716 41 -22.536000 -24.715000 -14.532000 179 " " L L 2 "LEU " "HD11" 1 0 2 1 19.49 2716 179 + 2717 41 -22.358000 -24.808000 -12.764000 179 " " L L 2 "LEU " "HD12" 1 0 2 1 19.49 2717 179 + 2718 41 -21.614000 -23.465000 -13.663000 179 " " L L 2 "LEU " "HD13" 1 0 2 1 19.49 2718 179 + 2719 41 -20.661000 -25.230000 -15.996000 179 " " L L 2 "LEU " "HD21" 1 0 2 1 21.78 2719 179 + 2720 41 -19.681000 -23.965000 -15.216000 179 " " L L 2 "LEU " "HD22" 1 0 2 1 21.78 2720 179 + 2721 41 -19.058000 -25.628000 -15.335000 179 " " L L 2 "LEU " "HD23" 1 0 2 1 21.78 2721 179 + 2722 25 -21.058000 -27.861000 -11.113000 180 " " T L 2 "THR " " N " 7 0 2 1 23.51 2722 180 + 2723 3 -21.107000 -29.324000 -11.184000 180 " " T L 2 "THR " " CA " 6 0 2 1 24.6 2723 180 + 2724 2 -22.038000 -29.860000 -12.261000 180 " " T L 2 "THR " " C " 6 0 2 1 24.86 2724 180 + 2725 15 -23.237000 -29.552000 -12.286000 180 " " T L 2 "THR " " O " 8 0 2 1 23.07 2725 180 + 2726 3 -21.404000 -29.963000 -9.817000 180 " " T L 2 "THR " " CB " 6 0 2 1 28.46 2726 180 + 2727 16 -20.434000 -29.501000 -8.875000 180 " " T L 2 "THR " " OG1" 8 0 2 1 29.07 2727 180 + 2728 3 -21.309000 -31.497000 -9.903000 180 " " T L 2 "THR " " CG2" 6 0 2 1 29.89 2728 180 + 2729 43 -21.879000 -27.332000 -10.854000 180 " " T L 2 "THR " " H " 1 0 2 1 23.51 2729 180 + 2730 41 -20.104000 -29.649000 -11.460000 180 " " T L 2 "THR " " HA " 1 0 2 1 24.6 2730 180 + 2731 41 -22.402000 -29.675000 -9.487000 180 " " T L 2 "THR " " HB " 1 0 2 1 28.46 2731 180 + 2732 42 -20.485000 -28.545000 -8.806000 180 " " T L 2 "THR " " HG1" 1 0 2 1 29.07 2732 180 + 2733 41 -21.522000 -31.930000 -8.926000 180 " " T L 2 "THR " "HG21" 1 0 2 1 29.89 2733 180 + 2734 41 -22.033000 -31.866000 -10.629000 180 " " T L 2 "THR " "HG22" 1 0 2 1 29.89 2734 180 + 2735 41 -20.304000 -31.782000 -10.215000 180 " " T L 2 "THR " "HG23" 1 0 2 1 29.89 2735 180 + 2736 25 -21.461000 -30.660000 -13.152000 181 " " L L 2 "LEU " " N " 7 0 2 1 20.54 2736 181 + 2737 3 -22.188000 -31.264000 -14.264000 181 " " L L 2 "LEU " " CA " 6 0 2 1 24.47 2737 181 + 2738 2 -21.964000 -32.771000 -14.269000 181 " " L L 2 "LEU " " C " 6 0 2 1 24.83 2738 181 + 2739 15 -20.948000 -33.260000 -13.760000 181 " " L L 2 "LEU " " O " 8 0 2 1 23.96 2739 181 + 2740 3 -21.705000 -30.683000 -15.600000 181 " " L L 2 "LEU " " CB " 6 0 2 1 26.52 2740 181 + 2741 3 -21.719000 -29.167000 -15.818000 181 " " L L 2 "LEU " " CG " 6 0 2 1 32.15 2741 181 + 2742 3 -21.167000 -28.846000 -17.205000 181 " " L L 2 "LEU " " CD1" 6 0 2 1 35.07 2742 181 + 2743 3 -23.116000 -28.585000 -15.655000 181 " " L L 2 "LEU " " CD2" 6 0 2 1 33.43 2743 181 + 2744 43 -20.477000 -30.874000 -13.076000 181 " " L L 2 "LEU " " H " 1 0 2 1 20.54 2744 181 + 2745 41 -23.253000 -31.060000 -14.149000 181 " " L L 2 "LEU " " HA " 1 0 2 1 24.47 2745 181 + 2746 41 -22.250000 -31.163000 -16.413000 181 " " L L 2 "LEU " " HB3" 1 0 2 1 26.52 2746 181 + 2747 41 -20.705000 -31.062000 -15.811000 181 " " L L 2 "LEU " " HB2" 1 0 2 1 26.52 2747 181 + 2748 41 -21.067000 -28.708000 -15.075000 181 " " L L 2 "LEU " " HG " 1 0 2 1 32.15 2748 181 + 2749 41 -21.177000 -27.767000 -17.360000 181 " " L L 2 "LEU " "HD11" 1 0 2 1 35.07 2749 181 + 2750 41 -20.144000 -29.214000 -17.284000 181 " " L L 2 "LEU " "HD12" 1 0 2 1 35.07 2750 181 + 2751 41 -21.785000 -29.327000 -17.963000 181 " " L L 2 "LEU " "HD13" 1 0 2 1 35.07 2751 181 + 2752 41 -23.083000 -27.508000 -15.818000 181 " " L L 2 "LEU " "HD21" 1 0 2 1 33.43 2752 181 + 2753 41 -23.787000 -29.041000 -16.383000 181 " " L L 2 "LEU " "HD22" 1 0 2 1 33.43 2753 181 + 2754 41 -23.480000 -28.789000 -14.648000 181 " " L L 2 "LEU " "HD23" 1 0 2 1 33.43 2754 181 + 2755 25 -22.902000 -33.514000 -14.851000 182 " " S L 2 "SER " " N " 7 0 2 1 24.87 2755 182 + 2756 3 -22.645000 -34.910000 -15.152000 182 " " S L 2 "SER " " CA " 6 0 2 1 24.55 2756 182 + 2757 2 -21.566000 -34.946000 -16.235000 182 " " S L 2 "SER " " C " 6 0 2 1 24.68 2757 182 + 2758 15 -21.472000 -34.018000 -17.047000 182 " " S L 2 "SER " " O " 8 0 2 1 23.8 2758 182 + 2759 3 -23.916000 -35.599000 -15.652000 182 " " S L 2 "SER " " CB " 6 0 2 1 27.45 2759 182 + 2760 16 -24.300000 -35.099000 -16.922000 182 " " S L 2 "SER " " OG " 8 0 2 1 26.71 2760 182 + 2761 43 -23.796000 -33.107000 -15.085000 182 " " S L 2 "SER " " H " 1 0 2 1 24.87 2761 182 + 2762 41 -22.282000 -35.416000 -14.257000 182 " " S L 2 "SER " " HA " 1 0 2 1 24.55 2762 182 + 2763 41 -24.723000 -35.434000 -14.938000 182 " " S L 2 "SER " " HB3" 1 0 2 1 27.45 2763 182 + 2764 41 -23.743000 -36.673000 -15.722000 182 " " S L 2 "SER " " HB2" 1 0 2 1 27.45 2764 182 + 2765 42 -24.724000 -34.244000 -16.815000 182 " " S L 2 "SER " " HG " 1 0 2 1 26.71 2765 182 + 2766 25 -20.766000 -36.013000 -16.250000 183 " " K L 2 "LYS " " N " 7 0 1 1 28.03 2766 183 + 2767 3 -19.770000 -36.246000 -17.308000 183 " " K L 2 "LYS " " CA " 6 0 1 1 28.78 2767 183 + 2768 2 -20.384000 -36.084000 -18.695000 183 " " K L 2 "LYS " " C " 6 0 1 1 28.26 2768 183 + 2769 15 -19.763000 -35.489000 -19.587000 183 " " K L 2 "LYS " " O " 8 0 1 1 28.56 2769 183 + 2770 3 -19.133000 -37.642000 -17.157000 183 " " K L 2 "LYS " " CB " 6 0 1 1 28.89 2770 183 + 2771 3 -18.011000 -37.948000 -18.143000 183 " " K L 2 "LYS " " CG " 6 0 1 1 33.93 2771 183 + 2772 3 -17.591000 -39.406000 -18.044000 183 " " K L 2 "LYS " " CD " 6 0 1 1 35.53 2772 183 + 2773 3 -16.458000 -39.722000 -19.000000 183 " " K L 2 "LYS " " CE " 6 0 1 1 43.94 2773 183 + 2774 32 -16.012000 -41.134000 -18.881000 183 " " K L 2 "LYS " " NZ " 7 1 1 1 47.99 2774 183 + 2775 43 -20.830000 -36.702000 -15.514000 183 " " K L 2 "LYS " " H " 1 0 1 1 28.03 2775 183 + 2776 41 -18.981000 -35.502000 -17.199000 183 " " K L 2 "LYS " " HA " 1 0 1 1 28.78 2776 183 + 2777 41 -19.908000 -38.403000 -17.245000 183 " " K L 2 "LYS " " HB3" 1 0 1 1 28.89 2777 183 + 2778 41 -18.761000 -37.760000 -16.139000 183 " " K L 2 "LYS " " HB2" 1 0 1 1 28.89 2778 183 + 2779 41 -17.155000 -37.308000 -17.929000 183 " " K L 2 "LYS " " HG3" 1 0 1 1 33.93 2779 183 + 2780 41 -18.351000 -37.736000 -19.157000 183 " " K L 2 "LYS " " HG2" 1 0 1 1 33.93 2780 183 + 2781 41 -18.445000 -40.045000 -18.269000 183 " " K L 2 "LYS " " HD3" 1 0 1 1 35.53 2781 183 + 2782 41 -17.276000 -39.624000 -17.024000 183 " " K L 2 "LYS " " HD2" 1 0 1 1 35.53 2782 183 + 2783 41 -15.617000 -39.058000 -18.798000 183 " " K L 2 "LYS " " HE3" 1 0 1 1 43.94 2783 183 + 2784 41 -16.782000 -39.529000 -20.023000 183 " " K L 2 "LYS " " HE2" 1 0 1 1 43.94 2784 183 + 2785 44 -16.784000 -41.750000 -19.091000 183 " " K L 2 "LYS " " HZ1" 1 0 1 1 47.99 2785 183 + 2786 44 -15.259000 -41.306000 -19.531000 183 " " K L 2 "LYS " " HZ2" 1 0 1 1 47.99 2786 183 + 2787 44 -15.689000 -41.308000 -17.940000 183 " " K L 2 "LYS " " HZ3" 1 0 1 1 47.99 2787 183 + 2788 25 -21.605000 -36.601000 -18.861000 184 " " A L 2 "ALA " " N " 7 0 1 1 23.37 2788 184 + 2789 3 -22.320000 -36.556000 -20.140000 184 " " A L 2 "ALA " " CA " 6 0 1 1 25.59 2789 184 + 2790 2 -22.563000 -35.125000 -20.618000 184 " " A L 2 "ALA " " C " 6 0 1 1 24.61 2790 184 + 2791 15 -22.289000 -34.816000 -21.779000 184 " " A L 2 "ALA " " O " 8 0 1 1 24.11 2791 184 + 2792 3 -23.637000 -37.330000 -20.061000 184 " " A L 2 "ALA " " CB " 6 0 1 1 27.79 2792 184 + 2793 43 -22.074000 -37.047000 -18.086000 184 " " A L 2 "ALA " " H " 1 0 1 1 23.37 2793 184 + 2794 41 -21.694000 -37.049000 -20.884000 184 " " A L 2 "ALA " " HA " 1 0 1 1 25.59 2794 184 + 2795 41 -24.147000 -37.280000 -21.023000 184 " " A L 2 "ALA " " HB1" 1 0 1 1 27.79 2795 184 + 2796 41 -23.433000 -38.371000 -19.812000 184 " " A L 2 "ALA " " HB2" 1 0 1 1 27.79 2796 184 + 2797 41 -24.272000 -36.891000 -19.291000 184 " " A L 2 "ALA " " HB3" 1 0 1 1 27.79 2797 184 + 2798 25 -23.061000 -34.266000 -19.723000 185 " " D L 2 "ASP " " N " 7 0 1 1 23.08 2798 185 + 2799 3 -23.282000 -32.851000 -20.036000 185 " " D L 2 "ASP " " CA " 6 0 1 1 25.88 2799 185 + 2800 2 -21.967000 -32.122000 -20.265000 185 " " D L 2 "ASP " " C " 6 0 1 1 26.14 2800 185 + 2801 15 -21.841000 -31.344000 -21.210000 185 " " D L 2 "ASP " " O " 8 0 1 1 27.36 2801 185 + 2802 3 -24.058000 -32.143000 -18.919000 185 " " D L 2 "ASP " " CB " 6 0 1 1 30.22 2802 185 + 2803 2 -25.520000 -32.543000 -18.870000 185 " " D L 2 "ASP " " CG " 6 0 1 1 35.68 2803 185 + 2804 15 -26.015000 -33.196000 -19.818000 185 " " D L 2 "ASP " " OD1" 8 0 1 1 36.15 2804 185 + 2805 18 -26.175000 -32.201000 -17.865000 185 " " D L 2 "ASP " " OD2" 8 -1 1 1 37.55 2805 185 + 2806 43 -23.299000 -34.585000 -18.795000 185 " " D L 2 "ASP " " H " 1 0 1 1 23.08 2806 185 + 2807 41 -23.870000 -32.791000 -20.952000 185 " " D L 2 "ASP " " HA " 1 0 1 1 25.88 2807 185 + 2808 41 -23.982000 -31.064000 -19.053000 185 " " D L 2 "ASP " " HB3" 1 0 1 1 30.22 2808 185 + 2809 41 -23.591000 -32.361000 -17.959000 185 " " D L 2 "ASP " " HB2" 1 0 1 1 30.22 2809 185 + 2810 25 -20.991000 -32.374000 -19.391000 186 " " Y L 2 "TYR " " N " 7 0 1 1 24.09 2810 186 + 2811 3 -19.666000 -31.776000 -19.535000 186 " " Y L 2 "TYR " " CA " 6 0 1 1 23.32 2811 186 + 2812 2 -19.097000 -32.030000 -20.933000 186 " " Y L 2 "TYR " " C " 6 0 1 1 24.47 2812 186 + 2813 15 -18.518000 -31.130000 -21.547000 186 " " Y L 2 "TYR " " O " 8 0 1 1 24.15 2813 186 + 2814 3 -18.707000 -32.306000 -18.469000 186 " " Y L 2 "TYR " " CB " 6 0 1 1 25.15 2814 186 + 2815 2 -17.290000 -31.761000 -18.586000 186 " " Y L 2 "TYR " " CG " 6 0 1 1 23.41 2815 186 + 2816 2 -17.000000 -30.436000 -18.256000 186 " " Y L 2 "TYR " " CD1" 6 0 1 1 24.07 2816 186 + 2817 2 -16.239000 -32.578000 -18.994000 186 " " Y L 2 "TYR " " CD2" 6 0 1 1 21.72 2817 186 + 2818 2 -15.698000 -29.926000 -18.362000 186 " " Y L 2 "TYR " " CE1" 6 0 1 1 22.4 2818 186 + 2819 2 -14.922000 -32.078000 -19.082000 186 " " Y L 2 "TYR " " CE2" 6 0 1 1 23.45 2819 186 + 2820 2 -14.667000 -30.757000 -18.775000 186 " " Y L 2 "TYR " " CZ " 6 0 1 1 24.08 2820 186 + 2821 16 -13.380000 -30.255000 -18.868000 186 " " Y L 2 "TYR " " OH " 8 0 1 1 24.26 2821 186 + 2822 43 -21.160000 -32.990000 -18.609000 186 " " Y L 2 "TYR " " H " 1 0 1 1 24.09 2822 186 + 2823 41 -19.763000 -30.699000 -19.399000 186 " " Y L 2 "TYR " " HA " 1 0 1 1 23.32 2823 186 + 2824 41 -18.681000 -33.395000 -18.516000 186 " " Y L 2 "TYR " " HB3" 1 0 1 1 25.15 2824 186 + 2825 41 -19.103000 -32.075000 -17.480000 186 " " Y L 2 "TYR " " HB2" 1 0 1 1 25.15 2825 186 + 2826 41 -17.786000 -29.781000 -17.911000 186 " " Y L 2 "TYR " " HD1" 1 0 1 1 24.07 2826 186 + 2827 41 -16.425000 -33.611000 -19.249000 186 " " Y L 2 "TYR " " HD2" 1 0 1 1 21.72 2827 186 + 2828 41 -15.502000 -28.891000 -18.123000 186 " " Y L 2 "TYR " " HE1" 1 0 1 1 22.4 2828 186 + 2829 41 -14.117000 -32.729000 -19.389000 186 " " Y L 2 "TYR " " HE2" 1 0 1 1 23.45 2829 186 + 2830 42 -12.786000 -30.948000 -19.165000 186 " " Y L 2 "TYR " " HH " 1 0 1 1 24.26 2830 186 + 2831 25 -19.279000 -33.250000 -21.440000 187 " " E L 2 "GLU " " N " 7 0 0 1 25.71 2831 187 + 2832 3 -18.707000 -33.639000 -22.735000 187 " " E L 2 "GLU " " CA " 6 0 0 1 28.01 2832 187 + 2833 2 -19.497000 -33.123000 -23.933000 187 " " E L 2 "GLU " " C " 6 0 0 1 28.22 2833 187 + 2834 15 -19.089000 -33.323000 -25.085000 187 " " E L 2 "GLU " " O " 8 0 0 1 28.91 2834 187 + 2835 3 -18.545000 -35.159000 -22.832000 187 " " E L 2 "GLU " " CB " 6 0 0 1 31.27 2835 187 + 2836 3 -17.464000 -35.717000 -21.931000 187 " " E L 2 "GLU " " CG " 6 0 0 1 35.2 2836 187 + 2837 2 -17.322000 -37.225000 -22.040000 187 " " E L 2 "GLU " " CD " 6 0 0 1 36.02 2837 187 + 2838 15 -18.129000 -37.861000 -22.758000 187 " " E L 2 "GLU " " OE1" 8 0 0 1 36.97 2838 187 + 2839 18 -16.396000 -37.770000 -21.399000 187 " " E L 2 "GLU " " OE2" 8 -1 0 1 38.99 2839 187 + 2840 43 -19.822000 -33.933000 -20.931000 187 " " E L 2 "GLU " " H " 1 0 0 1 25.71 2840 187 + 2841 41 -17.710000 -33.203000 -22.793000 187 " " E L 2 "GLU " " HA " 1 0 0 1 28.01 2841 187 + 2842 41 -18.333000 -35.435000 -23.865000 187 " " E L 2 "GLU " " HB3" 1 0 0 1 31.27 2842 187 + 2843 41 -19.495000 -35.640000 -22.597000 187 " " E L 2 "GLU " " HB2" 1 0 0 1 31.27 2843 187 + 2844 41 -17.680000 -35.447000 -20.897000 187 " " E L 2 "GLU " " HG3" 1 0 0 1 35.2 2844 187 + 2845 41 -16.512000 -35.245000 -22.173000 187 " " E L 2 "GLU " " HG2" 1 0 0 1 35.2 2845 187 + 2846 25 -20.628000 -32.474000 -23.673000 188 " " K L 2 "LYS " " N " 7 0 0 1 25.91 2846 188 + 2847 3 -21.435000 -31.906000 -24.750000 188 " " K L 2 "LYS " " CA " 6 0 0 1 29.59 2847 188 + 2848 2 -20.922000 -30.527000 -25.147000 188 " " K L 2 "LYS " " C " 6 0 0 1 26.55 2848 188 + 2849 15 -21.313000 -30.001000 -26.185000 188 " " K L 2 "LYS " " O " 8 0 0 1 26.38 2849 188 + 2850 3 -22.911000 -31.811000 -24.348000 188 " " K L 2 "LYS " " CB " 6 0 0 1 30.9 2850 188 + 2851 3 -23.684000 -33.119000 -24.384000 188 " " K L 2 "LYS " " CG " 6 0 0 1 34.53 2851 188 + 2852 3 -25.122000 -32.884000 -23.930000 188 " " K L 2 "LYS " " CD " 6 0 0 1 37.73 2852 188 + 2853 3 -25.907000 -34.181000 -23.747000 188 " " K L 2 "LYS " " CE " 6 0 0 1 43.18 2853 188 + 2854 32 -26.350000 -34.776000 -25.041000 188 " " K L 2 "LYS " " NZ " 7 1 0 1 46.23 2854 188 + 2855 43 -20.941000 -32.368000 -22.719000 188 " " K L 2 "LYS " " H " 1 0 0 1 25.91 2855 188 + 2856 41 -21.358000 -32.562000 -25.617000 188 " " K L 2 "LYS " " HA " 1 0 0 1 29.59 2856 188 + 2857 41 -23.411000 -31.080000 -24.983000 188 " " K L 2 "LYS " " HB3" 1 0 0 1 30.9 2857 188 + 2858 41 -22.985000 -31.376000 -23.351000 188 " " K L 2 "LYS " " HB2" 1 0 0 1 30.9 2858 188 + 2859 41 -23.207000 -33.841000 -23.721000 188 " " K L 2 "LYS " " HG3" 1 0 0 1 34.53 2859 188 + 2860 41 -23.684000 -33.513000 -25.400000 188 " " K L 2 "LYS " " HG2" 1 0 0 1 34.53 2860 188 + 2861 41 -25.632000 -32.251000 -24.656000 188 " " K L 2 "LYS " " HD3" 1 0 0 1 37.73 2861 188 + 2862 41 -25.119000 -32.327000 -22.993000 188 " " K L 2 "LYS " " HD2" 1 0 0 1 37.73 2862 188 + 2863 41 -26.777000 -33.992000 -23.119000 188 " " K L 2 "LYS " " HE3" 1 0 0 1 43.18 2863 188 + 2864 41 -25.293000 -34.903000 -23.208000 188 " " K L 2 "LYS " " HE2" 1 0 0 1 43.18 2864 188 + 2865 44 -25.542000 -34.982000 -25.611000 188 " " K L 2 "LYS " " HZ1" 1 0 0 1 46.23 2865 188 + 2866 44 -26.862000 -35.628000 -24.863000 188 " " K L 2 "LYS " " HZ2" 1 0 0 1 46.23 2866 188 + 2867 44 -26.946000 -34.121000 -25.527000 188 " " K L 2 "LYS " " HZ3" 1 0 0 1 46.23 2867 188 + 2868 25 -20.046000 -29.947000 -24.323000 189 " " H L 2 "HIS " " N " 7 0 0 1 24.07 2868 189 + 2869 3 -19.636000 -28.562000 -24.504000 189 " " H L 2 "HIS " " CA " 6 0 0 1 25.93 2869 189 + 2870 2 -18.121000 -28.374000 -24.562000 189 " " H L 2 "HIS " " C " 6 0 0 1 24.39 2870 189 + 2871 15 -17.358000 -29.239000 -24.127000 189 " " H L 2 "HIS " " O " 8 0 0 1 27.07 2871 189 + 2872 3 -20.276000 -27.696000 -23.416000 189 " " H L 2 "HIS " " CB " 6 0 0 1 27.6 2872 189 + 2873 2 -21.762000 -27.855000 -23.336000 189 " " H L 2 "HIS " " CG " 6 0 0 1 30.99 2873 189 + 2874 25 -22.388000 -28.523000 -22.304000 189 " " H L 2 "HIS " " ND1" 7 0 0 1 36.49 2874 189 + 2875 2 -22.744000 -27.460000 -24.178000 189 " " H L 2 "HIS " " CD2" 6 0 0 1 27.95 2875 189 + 2876 2 -23.693000 -28.519000 -22.508000 189 " " H L 2 "HIS " " CE1" 6 0 0 1 35.31 2876 189 + 2877 25 -23.934000 -27.881000 -23.640000 189 " " H L 2 "HIS " " NE2" 7 0 0 1 31.64 2877 189 + 2878 43 -19.653000 -30.471000 -23.554000 189 " " H L 2 "HIS " " H " 1 0 0 1 24.07 2878 189 + 2879 41 -20.039000 -28.229000 -25.460000 189 " " H L 2 "HIS " " HA " 1 0 0 1 25.93 2879 189 + 2880 41 -20.033000 -26.649000 -23.597000 189 " " H L 2 "HIS " " HB3" 1 0 0 1 27.6 2880 189 + 2881 41 -19.833000 -27.942000 -22.451000 189 " " H L 2 "HIS " " HB2" 1 0 0 1 27.6 2881 189 + 2882 43 -21.841000 -28.919000 -21.553000 189 " " H L 2 "HIS " " HD1" 1 0 0 1 36.49 2882 189 + 2883 41 -22.497000 -26.917000 -25.079000 189 " " H L 2 "HIS " " HD2" 1 0 0 1 27.95 2883 189 + 2884 41 -24.352000 -28.992000 -21.795000 189 " " H L 2 "HIS " " HE1" 1 0 0 1 35.31 2884 189 + 2885 25 -17.699000 -27.237000 -25.108000 190 " " K L 2 "LYS " " N " 7 0 0 1 24.53 2885 190 + 2886 3 -16.281000 -26.964000 -25.341000 190 " " K L 2 "LYS " " CA " 6 0 0 1 25.13 2886 190 + 2887 2 -15.703000 -25.926000 -24.381000 190 " " K L 2 "LYS " " C " 6 0 0 1 22.3 2887 190 + 2888 15 -14.755000 -26.229000 -23.671000 190 " " K L 2 "LYS " " O " 8 0 0 1 24.38 2888 190 + 2889 3 -16.057000 -26.531000 -26.797000 190 " " K L 2 "LYS " " CB " 6 0 0 1 27.23 2889 190 + 2890 3 -14.625000 -26.166000 -27.149000 190 " " K L 2 "LYS " " CG " 6 0 0 1 31.23 2890 190 + 2891 3 -14.547000 -25.667000 -28.584000 190 " " K L 2 "LYS " " CD " 6 0 0 1 37.12 2891 190 + 2892 3 -13.240000 -24.942000 -28.867000 190 " " K L 2 "LYS " " CE " 6 0 0 1 41.18 2892 190 + 2893 32 -13.322000 -24.157000 -30.140000 190 " " K L 2 "LYS " " NZ " 7 1 0 1 40.16 2893 190 + 2894 43 -18.366000 -26.528000 -25.377000 190 " " K L 2 "LYS " " H " 1 0 0 1 24.53 2894 190 + 2895 41 -15.736000 -27.895000 -25.187000 190 " " K L 2 "LYS " " HA " 1 0 0 1 25.13 2895 190 + 2896 41 -16.710000 -25.690000 -27.027000 190 " " K L 2 "LYS " " HB3" 1 0 0 1 27.23 2896 190 + 2897 41 -16.402000 -27.320000 -27.465000 190 " " K L 2 "LYS " " HB2" 1 0 0 1 27.23 2897 190 + 2898 41 -13.988000 -27.043000 -27.035000 190 " " K L 2 "LYS " " HG3" 1 0 0 1 31.23 2898 190 + 2899 41 -14.273000 -25.386000 -26.474000 190 " " K L 2 "LYS " " HG2" 1 0 0 1 31.23 2899 190 + 2900 41 -15.383000 -24.996000 -28.781000 190 " " K L 2 "LYS " " HD3" 1 0 0 1 37.12 2900 190 + 2901 41 -14.649000 -26.510000 -29.267000 190 " " K L 2 "LYS " " HD2" 1 0 0 1 37.12 2901 190 + 2902 41 -12.431000 -25.668000 -28.940000 190 " " K L 2 "LYS " " HE3" 1 0 0 1 41.18 2902 190 + 2903 41 -13.012000 -24.270000 -28.040000 190 " " K L 2 "LYS " " HE2" 1 0 0 1 41.18 2903 190 + 2904 44 -14.155000 -23.585000 -30.130000 190 " " K L 2 "LYS " " HZ1" 1 0 0 1 40.16 2904 190 + 2905 44 -12.508000 -23.565000 -30.224000 190 " " K L 2 "LYS " " HZ2" 1 0 0 1 40.16 2905 190 + 2906 44 -13.359000 -24.791000 -30.925000 190 " " K L 2 "LYS " " HZ3" 1 0 0 1 40.16 2906 190 + 2907 25 -16.274000 -24.716000 -24.373000 191 " " V L 2 "VAL " " N " 7 0 2 1 21.76 2907 191 + 2908 3 -15.709000 -23.555000 -23.652000 191 " " V L 2 "VAL " " CA " 6 0 2 1 19.61 2908 191 + 2909 2 -16.342000 -23.373000 -22.274000 191 " " V L 2 "VAL " " C " 6 0 2 1 19.24 2909 191 + 2910 15 -17.558000 -23.185000 -22.159000 191 " " V L 2 "VAL " " O " 8 0 2 1 19.21 2910 191 + 2911 3 -15.859000 -22.224000 -24.454000 191 " " V L 2 "VAL " " CB " 6 0 2 1 21.59 2911 191 + 2912 3 -15.060000 -21.096000 -23.795000 191 " " V L 2 "VAL " " CG1" 6 0 2 1 20.31 2912 191 + 2913 3 -15.441000 -22.394000 -25.928000 191 " " V L 2 "VAL " " CG2" 6 0 2 1 22.55 2913 191 + 2914 43 -17.135000 -24.561000 -24.877000 191 " " V L 2 "VAL " " H " 1 0 2 1 21.76 2914 191 + 2915 41 -14.644000 -23.739000 -23.508000 191 " " V L 2 "VAL " " HA " 1 0 2 1 19.61 2915 191 + 2916 41 -16.912000 -21.941000 -24.437000 191 " " V L 2 "VAL " " HB " 1 0 2 1 21.59 2916 191 + 2917 41 -15.181000 -20.179000 -24.372000 191 " " V L 2 "VAL " "HG11" 1 0 2 1 20.31 2917 191 + 2918 41 -15.425000 -20.936000 -22.780000 191 " " V L 2 "VAL " "HG12" 1 0 2 1 20.31 2918 191 + 2919 41 -14.005000 -21.368000 -23.763000 191 " " V L 2 "VAL " "HG13" 1 0 2 1 20.31 2919 191 + 2920 41 -15.560000 -21.445000 -26.452000 191 " " V L 2 "VAL " "HG21" 1 0 2 1 22.55 2920 191 + 2921 41 -14.398000 -22.707000 -25.977000 191 " " V L 2 "VAL " "HG22" 1 0 2 1 22.55 2921 191 + 2922 41 -16.069000 -23.150000 -26.399000 191 " " V L 2 "VAL " "HG23" 1 0 2 1 22.55 2922 191 + 2923 25 -15.511000 -23.440000 -21.238000 192 " " Y L 2 "TYR " " N " 7 0 2 1 17.27 2923 192 + 2924 3 -15.962000 -23.286000 -19.848000 192 " " Y L 2 "TYR " " CA " 6 0 2 1 19.89 2924 192 + 2925 2 -15.334000 -22.028000 -19.300000 192 " " Y L 2 "TYR " " C " 6 0 2 1 20.75 2925 192 + 2926 15 -14.109000 -21.913000 -19.265000 192 " " Y L 2 "TYR " " O " 8 0 2 1 22.41 2926 192 + 2927 3 -15.568000 -24.511000 -19.024000 192 " " Y L 2 "TYR " " CB " 6 0 2 1 21.7 2927 192 + 2928 2 -16.436000 -25.670000 -19.385000 192 " " Y L 2 "TYR " " CG " 6 0 2 1 23.74 2928 192 + 2929 2 -17.570000 -25.957000 -18.634000 192 " " Y L 2 "TYR " " CD1" 6 0 2 1 22.15 2929 192 + 2930 2 -16.170000 -26.441000 -20.518000 192 " " Y L 2 "TYR " " CD2" 6 0 2 1 20.09 2930 192 + 2931 2 -18.407000 -26.995000 -18.976000 192 " " Y L 2 "TYR " " CE1" 6 0 2 1 21.4 2931 192 + 2932 2 -17.021000 -27.495000 -20.878000 192 " " Y L 2 "TYR " " CE2" 6 0 2 1 20.57 2932 192 + 2933 2 -18.131000 -27.762000 -20.094000 192 " " Y L 2 "TYR " " CZ " 6 0 2 1 20.51 2933 192 + 2934 16 -18.999000 -28.782000 -20.428000 192 " " Y L 2 "TYR " " OH " 8 0 2 1 23.32 2934 192 + 2935 43 -14.526000 -23.603000 -21.390000 192 " " Y L 2 "TYR " " H " 1 0 2 1 17.27 2935 192 + 2936 41 -17.047000 -23.179000 -19.834000 192 " " Y L 2 "TYR " " HA " 1 0 2 1 19.89 2936 192 + 2937 41 -15.683000 -24.288000 -17.963000 192 " " Y L 2 "TYR " " HB3" 1 0 2 1 21.7 2937 192 + 2938 41 -14.526000 -24.762000 -19.222000 192 " " Y L 2 "TYR " " HB2" 1 0 2 1 21.7 2938 192 + 2939 41 -17.807000 -25.361000 -17.765000 192 " " Y L 2 "TYR " " HD1" 1 0 2 1 22.15 2939 192 + 2940 41 -15.303000 -26.227000 -21.125000 192 " " Y L 2 "TYR " " HD2" 1 0 2 1 20.09 2940 192 + 2941 41 -19.277000 -27.209000 -18.372000 192 " " Y L 2 "TYR " " HE1" 1 0 2 1 21.4 2941 192 + 2942 41 -16.807000 -28.086000 -21.756000 192 " " Y L 2 "TYR " " HE2" 1 0 2 1 20.57 2942 192 + 2943 42 -18.514000 -29.484000 -20.868000 192 " " Y L 2 "TYR " " HH " 1 0 2 1 23.32 2943 192 + 2944 25 -16.170000 -21.079000 -18.889000 193 " " A L 2 "ALA " " N " 7 0 2 1 18.07 2944 193 + 2945 3 -15.676000 -19.771000 -18.495000 193 " " A L 2 "ALA " " CA " 6 0 2 1 19.02 2945 193 + 2946 2 -16.273000 -19.348000 -17.174000 193 " " A L 2 "ALA " " C " 6 0 2 1 22.24 2946 193 + 2947 15 -17.437000 -19.645000 -16.891000 193 " " A L 2 "ALA " " O " 8 0 2 1 21.61 2947 193 + 2948 3 -15.959000 -18.737000 -19.584000 193 " " A L 2 "ALA " " CB " 6 0 2 1 16.54 2948 193 + 2949 43 -17.162000 -21.263000 -18.848000 193 " " A L 2 "ALA " " H " 1 0 2 1 18.07 2949 193 + 2950 41 -14.596000 -19.842000 -18.370000 193 " " A L 2 "ALA " " HA " 1 0 2 1 19.02 2950 193 + 2951 41 -15.581000 -17.764000 -19.269000 193 " " A L 2 "ALA " " HB1" 1 0 2 1 16.54 2951 193 + 2952 41 -15.464000 -19.037000 -20.508000 193 " " A L 2 "ALA " " HB2" 1 0 2 1 16.54 2952 193 + 2953 41 -17.034000 -18.671000 -19.753000 193 " " A L 2 "ALA " " HB3" 1 0 2 1 16.54 2953 193 + 2954 25 -15.435000 -18.712000 -16.355000 194 " " C L 2 "CYS " " N " 7 0 2 1 22.01 2954 194 + 2955 3 -15.858000 -18.078000 -15.120000 194 " " C L 2 "CYS " " CA " 6 0 2 1 20.75 2955 194 + 2956 2 -15.649000 -16.566000 -15.305000 194 " " C L 2 "CYS " " C " 6 0 2 1 23.53 2956 194 + 2957 15 -14.518000 -16.124000 -15.542000 194 " " C L 2 "CYS " " O " 8 0 2 1 23.06 2957 194 + 2958 3 -15.006000 -18.622000 -13.956000 194 " " C L 2 "CYS " " CB " 6 0 2 1 26.87 2958 194 + 2959 49 -15.214000 -17.692000 -12.471000 194 " " C L 2 "CYS " " SG " 16 0 2 1 35.67 2959 194 + 2960 43 -14.453000 -18.655000 -16.583000 194 " " C L 2 "CYS " " H " 1 0 2 1 22.01 2960 194 + 2961 41 -16.912000 -18.287000 -14.938000 194 " " C L 2 "CYS " " HA " 1 0 2 1 20.75 2961 194 + 2962 41 -13.954000 -18.616000 -14.243000 194 " " C L 2 "CYS " " HB3" 1 0 2 1 26.87 2962 194 + 2963 41 -15.268000 -19.664000 -13.771000 194 " " C L 2 "CYS " " HB2" 1 0 2 1 26.87 2963 194 + 2964 25 -16.730000 -15.779000 -15.238000 195 " " E L 2 "GLU " " N " 7 0 2 1 20.89 2964 195 + 2965 3 -16.634000 -14.312000 -15.363000 195 " " E L 2 "GLU " " CA " 6 0 2 1 21.85 2965 195 + 2966 2 -16.810000 -13.631000 -14.004000 195 " " E L 2 "GLU " " C " 6 0 2 1 20.53 2966 195 + 2967 15 -17.818000 -13.835000 -13.337000 195 " " E L 2 "GLU " " O " 8 0 2 1 21.86 2967 195 + 2968 3 -17.687000 -13.783000 -16.337000 195 " " E L 2 "GLU " " CB " 6 0 2 1 24.67 2968 195 + 2969 3 -17.669000 -12.274000 -16.528000 195 " " E L 2 "GLU " " CG " 6 0 2 1 29.62 2969 195 + 2970 2 -18.982000 -11.748000 -17.066000 195 " " E L 2 "GLU " " CD " 6 0 2 1 35.07 2970 195 + 2971 15 -19.959000 -11.641000 -16.287000 195 " " E L 2 "GLU " " OE1" 8 0 2 1 37.65 2971 195 + 2972 18 -19.031000 -11.445000 -18.270000 195 " " E L 2 "GLU " " OE2" 8 -1 2 1 36.89 2972 195 + 2973 43 -17.643000 -16.187000 -15.098000 195 " " E L 2 "GLU " " H " 1 0 2 1 20.89 2973 195 + 2974 41 -15.647000 -14.061000 -15.751000 195 " " E L 2 "GLU " " HA " 1 0 2 1 21.85 2974 195 + 2975 41 -18.677000 -14.093000 -16.002000 195 " " E L 2 "GLU " " HB3" 1 0 2 1 24.67 2975 195 + 2976 41 -17.562000 -14.271000 -17.304000 195 " " E L 2 "GLU " " HB2" 1 0 2 1 24.67 2976 195 + 2977 41 -16.863000 -12.005000 -17.211000 195 " " E L 2 "GLU " " HG3" 1 0 2 1 29.62 2977 195 + 2978 41 -17.448000 -11.791000 -15.576000 195 " " E L 2 "GLU " " HG2" 1 0 2 1 29.62 2978 195 + 2979 25 -15.829000 -12.829000 -13.611000 196 " " V L 2 "VAL " " N " 7 0 2 1 18.03 2979 196 + 2980 3 -15.815000 -12.204000 -12.284000 196 " " V L 2 "VAL " " CA " 6 0 2 1 21.64 2980 196 + 2981 2 -15.974000 -10.689000 -12.383000 196 " " V L 2 "VAL " " C " 6 0 2 1 22.18 2981 196 + 2982 15 -15.249000 -10.022000 -13.132000 196 " " V L 2 "VAL " " O " 8 0 2 1 21.05 2982 196 + 2983 3 -14.506000 -12.543000 -11.533000 196 " " V L 2 "VAL " " CB " 6 0 2 1 23.07 2983 196 + 2984 3 -14.389000 -11.764000 -10.202000 196 " " V L 2 "VAL " " CG1" 6 0 2 1 18.13 2984 196 + 2985 3 -14.407000 -14.037000 -11.311000 196 " " V L 2 "VAL " " CG2" 6 0 2 1 22.01 2985 196 + 2986 43 -15.058000 -12.631000 -14.233000 196 " " V L 2 "VAL " " H " 1 0 2 1 18.03 2986 196 + 2987 41 -16.652000 -12.600000 -11.710000 196 " " V L 2 "VAL " " HA " 1 0 2 1 21.64 2987 196 + 2988 41 -13.671000 -12.245000 -12.168000 196 " " V L 2 "VAL " " HB " 1 0 2 1 23.07 2988 196 + 2989 41 -13.456000 -12.030000 -9.705000 196 " " V L 2 "VAL " "HG11" 1 0 2 1 18.13 2989 196 + 2990 41 -14.399000 -10.693000 -10.405000 196 " " V L 2 "VAL " "HG12" 1 0 2 1 18.13 2990 196 + 2991 41 -15.229000 -12.019000 -9.556000 196 " " V L 2 "VAL " "HG13" 1 0 2 1 18.13 2991 196 + 2992 41 -13.482000 -14.266000 -10.782000 196 " " V L 2 "VAL " "HG21" 1 0 2 1 22.01 2992 196 + 2993 41 -15.257000 -14.374000 -10.718000 196 " " V L 2 "VAL " "HG22" 1 0 2 1 22.01 2993 196 + 2994 41 -14.410000 -14.549000 -12.273000 196 " " V L 2 "VAL " "HG23" 1 0 2 1 22.01 2994 196 + 2995 25 -16.936000 -10.177000 -11.628000 197 " " T L 2 "THR " " N " 7 0 2 1 23.32 2995 197 + 2996 3 -17.162000 -8.756000 -11.452000 197 " " T L 2 "THR " " CA " 6 0 2 1 22.56 2996 197 + 2997 2 -16.872000 -8.401000 -9.998000 197 " " T L 2 "THR " " C " 6 0 2 1 23.29 2997 197 + 2998 15 -17.356000 -9.066000 -9.078000 197 " " T L 2 "THR " " O " 8 0 2 1 21.57 2998 197 + 2999 3 -18.622000 -8.361000 -11.795000 197 " " T L 2 "THR " " CB " 6 0 2 1 25.14 2999 197 + 3000 16 -18.930000 -8.783000 -13.127000 197 " " T L 2 "THR " " OG1" 8 0 2 1 25.85 3000 197 + 3001 3 -18.802000 -6.853000 -11.715000 197 " " T L 2 "THR " " CG2" 6 0 2 1 24.66 3001 197 + 3002 43 -17.568000 -10.789000 -11.131000 197 " " T L 2 "THR " " H " 1 0 2 1 23.32 3002 197 + 3003 41 -16.480000 -8.203000 -12.098000 197 " " T L 2 "THR " " HA " 1 0 2 1 22.56 3003 197 + 3004 41 -19.303000 -8.845000 -11.095000 197 " " T L 2 "THR " " HB " 1 0 2 1 25.14 3004 197 + 3005 42 -18.330000 -8.358000 -13.745000 197 " " T L 2 "THR " " HG1" 1 0 2 1 25.85 3005 197 + 3006 41 -19.833000 -6.596000 -11.959000 197 " " T L 2 "THR " "HG21" 1 0 2 1 24.66 3006 197 + 3007 41 -18.572000 -6.512000 -10.705000 197 " " T L 2 "THR " "HG22" 1 0 2 1 24.66 3007 197 + 3008 41 -18.130000 -6.368000 -12.423000 197 " " T L 2 "THR " "HG23" 1 0 2 1 24.66 3008 197 + 3009 25 -16.062000 -7.360000 -9.814000 198 " " H L 2 "HIS " " N " 7 0 0 1 21.53 3009 198 + 3010 3 -15.699000 -6.845000 -8.492000 198 " " H L 2 "HIS " " CA " 6 0 0 1 22.17 3010 198 + 3011 2 -15.229000 -5.399000 -8.670000 198 " " H L 2 "HIS " " C " 6 0 0 1 21.78 3011 198 + 3012 15 -14.590000 -5.064000 -9.675000 198 " " H L 2 "HIS " " O " 8 0 0 1 22.06 3012 198 + 3013 3 -14.597000 -7.711000 -7.856000 198 " " H L 2 "HIS " " CB " 6 0 0 1 19.12 3013 198 + 3014 2 -14.132000 -7.232000 -6.514000 198 " " H L 2 "HIS " " CG " 6 0 0 1 20.53 3014 198 + 3015 25 -13.216000 -6.292000 -6.169000 198 " " H L 2 "HIS " " ND1" 7 0 0 1 21.55 3015 198 + 3016 2 -14.619000 -7.746000 -5.329000 198 " " H L 2 "HIS " " CD2" 6 0 0 1 20.3 3016 198 + 3017 2 -13.170000 -6.256000 -4.795000 198 " " H L 2 "HIS " " CE1" 6 0 0 1 20.82 3017 198 + 3018 25 -14.021000 -7.146000 -4.312000 198 " " H L 2 "HIS " " NE2" 7 0 0 1 25.63 3018 198 + 3019 43 -15.664000 -6.883000 -10.610000 198 " " H L 2 "HIS " " H " 1 0 0 1 21.53 3019 198 + 3020 41 -16.579000 -6.858000 -7.849000 198 " " H L 2 "HIS " " HA " 1 0 0 1 22.17 3020 198 + 3021 41 -13.746000 -7.767000 -8.534000 198 " " H L 2 "HIS " " HB3" 1 0 0 1 19.12 3021 198 + 3022 41 -14.950000 -8.739000 -7.770000 198 " " H L 2 "HIS " " HB2" 1 0 0 1 19.12 3022 198 + 3023 41 -15.324000 -8.469000 -5.344000 198 " " H L 2 "HIS " " HD2" 1 0 0 1 20.3 3023 198 + 3024 41 -12.548000 -5.612000 -4.327000 198 " " H L 2 "HIS " " HE1" 1 0 0 1 20.82 3024 198 + 3025 43 -14.271000 -7.424000 -3.299000 198 " " H L 2 "HIS " " HE2" 1 0 0 1 25.63 3025 198 + 3026 25 -15.564000 -4.563000 -7.684000 199 " " Q L 2 "GLN " " N " 7 0 0 1 23.95 3026 199 + 3027 3 -15.145000 -3.151000 -7.572000 199 " " Q L 2 "GLN " " CA " 6 0 0 1 26.61 3027 199 + 3028 2 -13.716000 -2.829000 -7.937000 199 " " Q L 2 "GLN " " C " 6 0 0 1 22.8 3028 199 + 3029 15 -13.434000 -1.758000 -8.456000 199 " " Q L 2 "GLN " " O " 8 0 0 1 24.26 3029 199 + 3030 3 -15.222000 -2.746000 -6.111000 199 " " Q L 2 "GLN " " CB " 6 0 0 1 29.82 3030 199 + 3031 3 -16.436000 -2.085000 -5.727000 199 " " Q L 2 "GLN " " CG " 6 0 0 1 35.3 3031 199 + 3032 2 -16.564000 -2.148000 -4.255000 199 " " Q L 2 "GLN " " CD " 6 0 0 1 30.82 3032 199 + 3033 15 -17.277000 -2.999000 -3.746000 199 " " Q L 2 "GLN " " OE1" 8 0 0 1 30.85 3033 199 + 3034 25 -15.847000 -1.266000 -3.544000 199 " " Q L 2 "GLN " " NE2" 7 0 0 1 27.44 3034 199 + 3035 43 -16.154000 -4.883000 -6.929000 199 " " Q L 2 "GLN " " H " 1 0 0 1 23.95 3035 199 + 3036 41 -15.819000 -2.525000 -8.158000 199 " " Q L 2 "GLN " " HA " 1 0 0 1 26.61 3036 199 + 3037 41 -14.372000 -2.108000 -5.868000 199 " " Q L 2 "GLN " " HB3" 1 0 0 1 29.82 3037 199 + 3038 41 -15.077000 -3.626000 -5.485000 199 " " Q L 2 "GLN " " HB2" 1 0 0 1 29.82 3038 199 + 3039 41 -17.285000 -2.590000 -6.187000 199 " " Q L 2 "GLN " " HG3" 1 0 0 1 35.3 3039 199 + 3040 41 -16.398000 -1.043000 -6.044000 199 " " Q L 2 "GLN " " HG2" 1 0 0 1 35.3 3040 199 + 3041 43 -15.900000 -1.268000 -2.535000 199 " " Q L 2 "GLN " "HE22" 1 0 0 1 27.44 3041 199 + 3042 43 -15.254000 -0.599000 -4.017000 199 " " Q L 2 "GLN " "HE21" 1 0 0 1 27.44 3042 199 + 3043 25 -12.813000 -3.728000 -7.573000 200 " " G L 2 "GLY " " N " 7 0 0 1 23.42 3043 200 + 3044 3 -11.383000 -3.523000 -7.763000 200 " " G L 2 "GLY " " CA " 6 0 0 1 24.08 3044 200 + 3045 2 -10.918000 -3.752000 -9.189000 200 " " G L 2 "GLY " " C " 6 0 0 1 23.43 3045 200 + 3046 15 -9.775000 -3.449000 -9.516000 200 " " G L 2 "GLY " " O " 8 0 0 1 25.45 3046 200 + 3047 43 -13.107000 -4.595000 -7.146000 200 " " G L 2 "GLY " " H " 1 0 0 1 23.42 3047 200 + 3048 41 -10.831000 -4.182000 -7.092000 200 " " G L 2 "GLY " " HA3" 1 0 0 1 24.08 3048 200 + 3049 41 -11.119000 -2.512000 -7.454000 200 " " G L 2 "GLY " " HA2" 1 0 0 1 24.08 3049 200 + 3050 25 -11.798000 -4.281000 -10.035000 201 " " L L 2 "LEU " " N " 7 0 0 1 24.2 3050 201 + 3051 3 -11.468000 -4.522000 -11.454000 201 " " L L 2 "LEU " " CA " 6 0 0 1 22.72 3051 201 + 3052 2 -12.098000 -3.445000 -12.333000 201 " " L L 2 "LEU " " C " 6 0 0 1 27.99 3052 201 + 3053 15 -13.248000 -3.070000 -12.104000 201 " " L L 2 "LEU " " O " 8 0 0 1 27.14 3053 201 + 3054 3 -11.968000 -5.905000 -11.891000 201 " " L L 2 "LEU " " CB " 6 0 0 1 22.76 3054 201 + 3055 3 -11.500000 -7.085000 -11.037000 201 " " L L 2 "LEU " " CG " 6 0 0 1 21.5 3055 201 + 3056 3 -12.401000 -8.293000 -11.263000 201 " " L L 2 "LEU " " CD1" 6 0 0 1 25.9 3056 201 + 3057 3 -10.025000 -7.410000 -11.303000 201 " " L L 2 "LEU " " CD2" 6 0 0 1 24.5 3057 201 + 3058 43 -12.722000 -4.530000 -9.712000 201 " " L L 2 "LEU " " H " 1 0 0 1 24.2 3058 201 + 3059 41 -10.385000 -4.485000 -11.574000 201 " " L L 2 "LEU " " HA " 1 0 0 1 22.72 3059 201 + 3060 41 -11.685000 -6.078000 -12.929000 201 " " L L 2 "LEU " " HB3" 1 0 0 1 22.76 3060 201 + 3061 41 -13.057000 -5.898000 -11.929000 201 " " L L 2 "LEU " " HB2" 1 0 0 1 22.76 3061 201 + 3062 41 -11.592000 -6.794000 -9.991000 201 " " L L 2 "LEU " " HG " 1 0 0 1 21.5 3062 201 + 3063 41 -12.056000 -9.125000 -10.649000 201 " " L L 2 "LEU " "HD11" 1 0 0 1 25.9 3063 201 + 3064 41 -13.425000 -8.040000 -10.988000 201 " " L L 2 "LEU " "HD12" 1 0 0 1 25.9 3064 201 + 3065 41 -12.368000 -8.580000 -12.314000 201 " " L L 2 "LEU " "HD13" 1 0 0 1 25.9 3065 201 + 3066 41 -9.720000 -8.253000 -10.682000 201 " " L L 2 "LEU " "HD21" 1 0 0 1 24.5 3066 201 + 3067 41 -9.893000 -7.667000 -12.354000 201 " " L L 2 "LEU " "HD22" 1 0 0 1 24.5 3067 201 + 3068 41 -9.412000 -6.542000 -11.062000 201 " " L L 2 "LEU " "HD23" 1 0 0 1 24.5 3068 201 + 3069 25 -11.339000 -2.954000 -13.320000 202 " " S L 2 "SER " " N " 7 0 0 1 26.56 3069 202 + 3070 3 -11.805000 -1.915000 -14.257000 202 " " S L 2 "SER " " CA " 6 0 0 1 33.23 3070 202 + 3071 2 -12.987000 -2.389000 -15.085000 202 " " S L 2 "SER " " C " 6 0 0 1 33.33 3071 202 + 3072 15 -13.878000 -1.604000 -15.422000 202 " " S L 2 "SER " " O " 8 0 0 1 33.43 3072 202 + 3073 3 -10.685000 -1.502000 -15.214000 202 " " S L 2 "SER " " CB " 6 0 0 1 36.46 3073 202 + 3074 16 -9.720000 -0.697000 -14.568000 202 " " S L 2 "SER " " OG " 8 0 0 1 43.83 3074 202 + 3075 43 -10.397000 -3.295000 -13.450000 202 " " S L 2 "SER " " H " 1 0 0 1 26.56 3075 202 + 3076 41 -12.111000 -1.041000 -13.682000 202 " " S L 2 "SER " " HA " 1 0 0 1 33.23 3076 202 + 3077 41 -11.110000 -0.954000 -16.055000 202 " " S L 2 "SER " " HB3" 1 0 0 1 36.46 3077 202 + 3078 41 -10.204000 -2.394000 -15.615000 202 " " S L 2 "SER " " HB2" 1 0 0 1 36.46 3078 202 + 3079 42 -9.033000 -0.456000 -15.194000 202 " " S L 2 "SER " " HG " 1 0 0 1 43.83 3079 202 + 3080 25 -12.952000 -3.673000 -15.442000 203 " " S L 2 "SER " " N " 7 0 0 1 26.95 3080 203 + 3081 3 -14.039000 -4.357000 -16.134000 203 " " S L 2 "SER " " CA " 6 0 0 1 28.64 3081 203 + 3082 2 -13.951000 -5.847000 -15.770000 203 " " S L 2 "SER " " C " 6 0 0 1 30.68 3082 203 + 3083 15 -12.915000 -6.292000 -15.264000 203 " " S L 2 "SER " " O " 8 0 0 1 28.01 3083 203 + 3084 3 -13.939000 -4.137000 -17.648000 203 " " S L 2 "SER " " CB " 6 0 0 1 31.21 3084 203 + 3085 16 -12.754000 -4.714000 -18.163000 203 " " S L 2 "SER " " OG " 8 0 0 1 34.66 3085 203 + 3086 43 -12.137000 -4.233000 -15.235000 203 " " S L 2 "SER " " H " 1 0 0 1 26.95 3086 203 + 3087 41 -14.991000 -3.961000 -15.780000 203 " " S L 2 "SER " " HA " 1 0 0 1 28.64 3087 203 + 3088 41 -13.944000 -3.068000 -17.861000 203 " " S L 2 "SER " " HB3" 1 0 0 1 31.21 3088 203 + 3089 41 -14.803000 -4.585000 -18.138000 203 " " S L 2 "SER " " HB2" 1 0 0 1 31.21 3089 203 + 3090 42 -12.755000 -5.658000 -17.987000 203 " " S L 2 "SER " " HG " 1 0 0 1 34.66 3090 203 + 3091 25 -15.040000 -6.614000 -15.989000 204 " " P L 2 "PRO " " N " 7 0 0 1 31.92 3091 204 + 3092 3 -15.053000 -8.007000 -15.524000 204 " " P L 2 "PRO " " CA " 6 0 0 1 30.72 3092 204 + 3093 2 -13.956000 -8.871000 -16.143000 204 " " P L 2 "PRO " " C " 6 0 0 1 29.74 3093 204 + 3094 15 -13.607000 -8.698000 -17.308000 204 " " P L 2 "PRO " " O " 8 0 0 1 29.24 3094 204 + 3095 3 -16.442000 -8.504000 -15.932000 204 " " P L 2 "PRO " " CB " 6 0 0 1 33.98 3095 204 + 3096 3 -17.272000 -7.246000 -16.070000 204 " " P L 2 "PRO " " CG " 6 0 0 1 32.83 3096 204 + 3097 3 -16.315000 -6.241000 -16.631000 204 " " P L 2 "PRO " " CD " 6 0 0 1 31.82 3097 204 + 3098 41 -14.964000 -8.029000 -14.438000 204 " " P L 2 "PRO " " HA " 1 0 0 1 30.72 3098 204 + 3099 41 -16.853000 -9.122000 -15.134000 204 " " P L 2 "PRO " " HB3" 1 0 0 1 33.98 3099 204 + 3100 41 -16.378000 -9.002000 -16.899000 204 " " P L 2 "PRO " " HB2" 1 0 0 1 33.98 3100 204 + 3101 41 -17.600000 -6.920000 -15.083000 204 " " P L 2 "PRO " " HG3" 1 0 0 1 32.83 3101 204 + 3102 41 -18.074000 -7.420000 -16.788000 204 " " P L 2 "PRO " " HG2" 1 0 0 1 32.83 3102 204 + 3103 41 -16.231000 -6.387000 -17.708000 204 " " P L 2 "PRO " " HD2" 1 0 0 1 31.82 3103 204 + 3104 41 -16.606000 -5.244000 -16.300000 204 " " P L 2 "PRO " " HD3" 1 0 0 1 31.82 3104 204 + 3105 25 -13.417000 -9.778000 -15.335000 205 " " V L 2 "VAL " " N " 7 0 0 1 24.11 3105 205 + 3106 3 -12.324000 -10.671000 -15.723000 205 " " V L 2 "VAL " " CA " 6 0 0 1 25.26 3106 205 + 3107 2 -12.891000 -12.061000 -16.037000 205 " " V L 2 "VAL " " C " 6 0 0 1 26.41 3107 205 + 3108 15 -13.650000 -12.630000 -15.234000 205 " " V L 2 "VAL " " O " 8 0 0 1 25 3108 205 + 3109 3 -11.270000 -10.784000 -14.586000 205 " " V L 2 "VAL " " CB " 6 0 0 1 27.13 3109 205 + 3110 3 -10.300000 -11.937000 -14.832000 205 " " V L 2 "VAL " " CG1" 6 0 0 1 28.23 3110 205 + 3111 3 -10.505000 -9.468000 -14.413000 205 " " V L 2 "VAL " " CG2" 6 0 0 1 30.85 3111 205 + 3112 43 -13.761000 -9.881000 -14.391000 205 " " V L 2 "VAL " " H " 1 0 0 1 24.11 3112 205 + 3113 41 -11.841000 -10.274000 -16.616000 205 " " V L 2 "VAL " " HA " 1 0 0 1 25.26 3113 205 + 3114 41 -11.801000 -10.987000 -13.656000 205 " " V L 2 "VAL " " HB " 1 0 0 1 27.13 3114 205 + 3115 41 -9.578000 -11.985000 -14.017000 205 " " V L 2 "VAL " "HG11" 1 0 0 1 28.23 3115 205 + 3116 41 -10.854000 -12.874000 -14.882000 205 " " V L 2 "VAL " "HG12" 1 0 0 1 28.23 3116 205 + 3117 41 -9.775000 -11.776000 -15.773000 205 " " V L 2 "VAL " "HG13" 1 0 0 1 28.23 3117 205 + 3118 41 -9.774000 -9.575000 -13.611000 205 " " V L 2 "VAL " "HG21" 1 0 0 1 30.85 3118 205 + 3119 41 -9.991000 -9.221000 -15.342000 205 " " V L 2 "VAL " "HG22" 1 0 0 1 30.85 3119 205 + 3120 41 -11.205000 -8.671000 -14.162000 205 " " V L 2 "VAL " "HG23" 1 0 0 1 30.85 3120 205 + 3121 25 -12.522000 -12.608000 -17.190000 206 " " T L 2 "THR " " N " 7 0 2 1 24.04 3121 206 + 3122 3 -12.955000 -13.962000 -17.557000 206 " " T L 2 "THR " " CA " 6 0 2 1 24.95 3122 206 + 3123 2 -11.762000 -14.895000 -17.597000 206 " " T L 2 "THR " " C " 6 0 2 1 24.44 3123 206 + 3124 15 -10.732000 -14.593000 -18.214000 206 " " T L 2 "THR " " O " 8 0 2 1 23.73 3124 206 + 3125 3 -13.720000 -13.995000 -18.909000 206 " " T L 2 "THR " " CB " 6 0 2 1 27.83 3125 206 + 3126 16 -14.929000 -13.233000 -18.802000 206 " " T L 2 "THR " " OG1" 8 0 2 1 29.07 3126 206 + 3127 3 -14.069000 -15.443000 -19.324000 206 " " T L 2 "THR " " CG2" 6 0 2 1 28.42 3127 206 + 3128 43 -11.935000 -12.091000 -17.829000 206 " " T L 2 "THR " " H " 1 0 2 1 24.04 3128 206 + 3129 41 -13.632000 -14.318000 -16.781000 206 " " T L 2 "THR " " HA " 1 0 2 1 24.95 3129 206 + 3130 41 -13.091000 -13.550000 -19.680000 206 " " T L 2 "THR " " HB " 1 0 2 1 27.83 3130 206 + 3131 42 -14.716000 -12.324000 -18.580000 206 " " T L 2 "THR " " HG1" 1 0 2 1 29.07 3131 206 + 3132 41 -14.604000 -15.430000 -20.274000 206 " " T L 2 "THR " "HG21" 1 0 2 1 28.42 3132 206 + 3133 41 -13.152000 -16.022000 -19.432000 206 " " T L 2 "THR " "HG22" 1 0 2 1 28.42 3133 206 + 3134 41 -14.698000 -15.899000 -18.560000 206 " " T L 2 "THR " "HG23" 1 0 2 1 28.42 3134 206 + 3135 25 -11.888000 -16.024000 -16.915000 207 " " K L 2 "LYS " " N " 7 0 2 1 21.16 3135 207 + 3136 3 -10.911000 -17.095000 -17.052000 207 " " K L 2 "LYS " " CA " 6 0 2 1 21.99 3136 207 + 3137 2 -11.647000 -18.240000 -17.706000 207 " " K L 2 "LYS " " C " 6 0 2 1 20.51 3137 207 + 3138 15 -12.763000 -18.558000 -17.320000 207 " " K L 2 "LYS " " O " 8 0 2 1 19.33 3138 207 + 3139 3 -10.354000 -17.520000 -15.689000 207 " " K L 2 "LYS " " CB " 6 0 2 1 21.34 3139 207 + 3140 3 -9.587000 -16.427000 -14.950000 207 " " K L 2 "LYS " " CG " 6 0 2 1 21.71 3140 207 + 3141 3 -8.363000 -15.964000 -15.738000 207 " " K L 2 "LYS " " CD " 6 0 2 1 25.86 3141 207 + 3142 3 -7.754000 -14.697000 -15.119000 207 " " K L 2 "LYS " " CE " 6 0 2 1 33.15 3142 207 + 3143 32 -6.573000 -14.184000 -15.898000 207 " " K L 2 "LYS " " NZ " 7 1 2 1 35.3 3143 207 + 3144 43 -12.670000 -16.151000 -16.289000 207 " " K L 2 "LYS " " H " 1 0 2 1 21.16 3144 207 + 3145 41 -10.095000 -16.767000 -17.696000 207 " " K L 2 "LYS " " HA " 1 0 2 1 21.99 3145 207 + 3146 41 -9.709000 -18.389000 -15.818000 207 " " K L 2 "LYS " " HB3" 1 0 2 1 21.34 3146 207 + 3147 41 -11.170000 -17.876000 -15.061000 207 " " K L 2 "LYS " " HB2" 1 0 2 1 21.34 3147 207 + 3148 41 -9.271000 -16.801000 -13.976000 207 " " K L 2 "LYS " " HG3" 1 0 2 1 21.71 3148 207 + 3149 41 -10.247000 -15.578000 -14.773000 207 " " K L 2 "LYS " " HG2" 1 0 2 1 21.71 3149 207 + 3150 41 -8.651000 -15.762000 -16.770000 207 " " K L 2 "LYS " " HD3" 1 0 2 1 25.86 3150 207 + 3151 41 -7.616000 -16.758000 -15.748000 207 " " K L 2 "LYS " " HD2" 1 0 2 1 25.86 3151 207 + 3152 41 -7.449000 -14.905000 -14.094000 207 " " K L 2 "LYS " " HE3" 1 0 2 1 33.15 3152 207 + 3153 41 -8.516000 -13.919000 -15.062000 207 " " K L 2 "LYS " " HE2" 1 0 2 1 33.15 3153 207 + 3154 44 -5.767000 -14.763000 -15.709000 207 " " K L 2 "LYS " " HZ1" 1 0 2 1 35.3 3154 207 + 3155 44 -6.783000 -14.212000 -16.886000 207 " " K L 2 "LYS " " HZ2" 1 0 2 1 35.3 3155 207 + 3156 44 -6.375000 -13.233000 -15.623000 207 " " K L 2 "LYS " " HZ3" 1 0 2 1 35.3 3156 207 + 3157 25 -11.047000 -18.842000 -18.716000 208 " " S L 2 "SER " " N " 7 0 2 1 18.14 3157 208 + 3158 3 -11.726000 -19.930000 -19.410000 208 " " S L 2 "SER " " CA " 6 0 2 1 20.25 3158 208 + 3159 2 -10.761000 -21.016000 -19.874000 208 " " S L 2 "SER " " C " 6 0 2 1 22.18 3159 208 + 3160 15 -9.542000 -20.814000 -19.899000 208 " " S L 2 "SER " " O " 8 0 2 1 22.96 3160 208 + 3161 3 -12.548000 -19.399000 -20.590000 208 " " S L 2 "SER " " CB " 6 0 2 1 22.92 3161 208 + 3162 16 -11.718000 -18.815000 -21.576000 208 " " S L 2 "SER " " OG " 8 0 2 1 25.81 3162 208 + 3163 43 -10.124000 -18.548000 -19.003000 208 " " S L 2 "SER " " H " 1 0 2 1 18.14 3163 208 + 3164 41 -12.420000 -20.387000 -18.705000 208 " " S L 2 "SER " " HA " 1 0 2 1 20.25 3164 208 + 3165 41 -13.261000 -18.657000 -20.231000 208 " " S L 2 "SER " " HB3" 1 0 2 1 22.92 3165 208 + 3166 41 -13.117000 -20.216000 -21.033000 208 " " S L 2 "SER " " HB2" 1 0 2 1 22.92 3166 208 + 3167 42 -11.101000 -19.472000 -21.906000 208 " " S L 2 "SER " " HG " 1 0 2 1 25.81 3167 208 + 3168 25 -11.323000 -22.166000 -20.240000 209 " " F L 2 "PHE " " N " 7 0 2 1 20.88 3168 209 + 3169 3 -10.557000 -23.228000 -20.893000 209 " " F L 2 "PHE " " CA " 6 0 2 1 23.45 3169 209 + 3170 2 -11.442000 -23.902000 -21.917000 209 " " F L 2 "PHE " " C " 6 0 2 1 25.29 3170 209 + 3171 15 -12.670000 -23.794000 -21.845000 209 " " F L 2 "PHE " " O " 8 0 2 1 25.75 3171 209 + 3172 3 -9.997000 -24.253000 -19.872000 209 " " F L 2 "PHE " " CB " 6 0 2 1 20.56 3172 209 + 3173 2 -11.058000 -25.020000 -19.113000 209 " " F L 2 "PHE " " CG " 6 0 2 1 22.8 3173 209 + 3174 2 -11.535000 -24.545000 -17.891000 209 " " F L 2 "PHE " " CD1" 6 0 2 1 22.2 3174 209 + 3175 2 -11.571000 -26.220000 -19.617000 209 " " F L 2 "PHE " " CD2" 6 0 2 1 21.74 3175 209 + 3176 2 -12.523000 -25.256000 -17.176000 209 " " F L 2 "PHE " " CE1" 6 0 2 1 22.8 3176 209 + 3177 2 -12.540000 -26.936000 -18.927000 209 " " F L 2 "PHE " " CE2" 6 0 2 1 22.62 3177 209 + 3178 2 -13.023000 -26.467000 -17.705000 209 " " F L 2 "PHE " " CZ " 6 0 2 1 22.02 3178 209 + 3179 43 -12.306000 -22.325000 -20.069000 209 " " F L 2 "PHE " " H " 1 0 2 1 20.88 3179 209 + 3180 41 -9.716000 -22.771000 -21.415000 209 " " F L 2 "PHE " " HA " 1 0 2 1 23.45 3180 209 + 3181 41 -9.347000 -23.739000 -19.164000 209 " " F L 2 "PHE " " HB3" 1 0 2 1 20.56 3181 209 + 3182 41 -9.343000 -24.956000 -20.388000 209 " " F L 2 "PHE " " HB2" 1 0 2 1 20.56 3182 209 + 3183 41 -11.148000 -23.623000 -17.482000 209 " " F L 2 "PHE " " HD1" 1 0 2 1 22.2 3183 209 + 3184 41 -11.214000 -26.606000 -20.560000 209 " " F L 2 "PHE " " HD2" 1 0 2 1 21.74 3184 209 + 3185 41 -12.889000 -24.873000 -16.235000 209 " " F L 2 "PHE " " HE1" 1 0 2 1 22.8 3185 209 + 3186 41 -12.923000 -27.859000 -19.336000 209 " " F L 2 "PHE " " HE2" 1 0 2 1 22.62 3186 209 + 3187 41 -13.774000 -27.023000 -17.164000 209 " " F L 2 "PHE " " HZ " 1 0 2 1 22.02 3187 209 + 3188 25 -10.820000 -24.572000 -22.884000 210 " " N L 2 "ASN " " N " 7 0 2 1 24.5 3188 210 + 3189 3 -11.537000 -25.426000 -23.830000 210 " " N L 2 "ASN " " CA " 6 0 2 1 26.18 3189 210 + 3190 2 -11.343000 -26.868000 -23.408000 210 " " N L 2 "ASN " " C " 6 0 2 1 25.05 3190 210 + 3191 15 -10.211000 -27.321000 -23.287000 210 " " N L 2 "ASN " " O " 8 0 2 1 27.52 3191 210 + 3192 3 -10.988000 -25.260000 -25.250000 210 " " N L 2 "ASN " " CB " 6 0 2 1 28.63 3192 210 + 3193 2 -11.201000 -23.870000 -25.818000 210 " " N L 2 "ASN " " CG " 6 0 2 1 32.12 3193 210 + 3194 15 -10.455000 -23.438000 -26.690000 210 " " N L 2 "ASN " " OD1" 8 0 2 1 36.19 3194 210 + 3195 25 -12.222000 -23.169000 -25.339000 210 " " N L 2 "ASN " " ND2" 7 0 2 1 34.15 3195 210 + 3196 43 -9.817000 -24.500000 -22.984000 210 " " N L 2 "ASN " " H " 1 0 2 1 24.5 3196 210 + 3197 41 -12.599000 -25.179000 -23.816000 210 " " N L 2 "ASN " " HA " 1 0 2 1 26.18 3197 210 + 3198 41 -11.454000 -25.995000 -25.906000 210 " " N L 2 "ASN " " HB3" 1 0 2 1 28.63 3198 210 + 3199 41 -9.923000 -25.494000 -25.256000 210 " " N L 2 "ASN " " HB2" 1 0 2 1 28.63 3199 210 + 3200 43 -12.403000 -22.238000 -25.687000 210 " " N L 2 "ASN " "HD22" 1 0 2 1 34.15 3200 210 + 3201 43 -12.817000 -23.566000 -24.627000 210 " " N L 2 "ASN " "HD21" 1 0 2 1 34.15 3201 210 + 3202 25 -12.439000 -27.577000 -23.161000 211 " " R L 2 "ARG " " N " 7 0 0 1 25.98 3202 211 + 3203 3 -12.379000 -28.977000 -22.752000 211 " " R L 2 "ARG " " CA " 6 0 0 1 27.71 3203 211 + 3204 2 -11.606000 -29.756000 -23.821000 211 " " R L 2 "ARG " " C " 6 0 0 1 32.62 3204 211 + 3205 15 -11.935000 -29.674000 -24.999000 211 " " R L 2 "ARG " " O " 8 0 0 1 28.86 3205 211 + 3206 3 -13.797000 -29.539000 -22.582000 211 " " R L 2 "ARG " " CB " 6 0 0 1 27.31 3206 211 + 3207 3 -13.860000 -31.043000 -22.317000 211 " " R L 2 "ARG " " CG " 6 0 0 1 28.66 3207 211 + 3208 3 -15.291000 -31.591000 -22.425000 211 " " R L 2 "ARG " " CD " 6 0 0 1 28.05 3208 211 + 3209 25 -15.899000 -31.300000 -23.723000 211 " " R L 2 "ARG " " NE " 7 0 0 1 28.32 3209 211 + 3210 2 -15.652000 -31.964000 -24.845000 211 " " R L 2 "ARG " " CZ " 6 0 0 1 30.65 3210 211 + 3211 25 -14.813000 -32.993000 -24.854000 211 " " R L 2 "ARG " " NH1" 7 0 0 1 30.69 3211 211 + 3212 31 -16.256000 -31.599000 -25.966000 211 " " R L 2 "ARG " " NH2" 7 1 0 1 32.91 3212 211 + 3213 43 -13.349000 -27.149000 -23.254000 211 " " R L 2 "ARG " " H " 1 0 0 1 25.98 3213 211 + 3214 41 -11.849000 -29.050000 -21.802000 211 " " R L 2 "ARG " " HA " 1 0 0 1 27.71 3214 211 + 3215 41 -14.387000 -29.304000 -23.468000 211 " " R L 2 "ARG " " HB3" 1 0 0 1 27.31 3215 211 + 3216 41 -14.301000 -29.009000 -21.774000 211 " " R L 2 "ARG " " HB2" 1 0 0 1 27.31 3216 211 + 3217 41 -13.466000 -31.253000 -21.323000 211 " " R L 2 "ARG " " HG3" 1 0 0 1 28.66 3217 211 + 3218 41 -13.218000 -31.563000 -23.028000 211 " " R L 2 "ARG " " HG2" 1 0 0 1 28.66 3218 211 + 3219 41 -15.904000 -31.161000 -21.633000 211 " " R L 2 "ARG " " HD3" 1 0 0 1 28.05 3219 211 + 3220 41 -15.279000 -32.669000 -22.264000 211 " " R L 2 "ARG " " HD2" 1 0 0 1 28.05 3220 211 + 3221 43 -16.551000 -30.528000 -23.726000 211 " " R L 2 "ARG " " HE " 1 0 0 1 28.32 3221 211 + 3222 43 -14.633000 -33.490000 -25.714000 211 " " R L 2 "ARG " "HH12" 1 0 0 1 30.69 3222 211 + 3223 43 -14.355000 -33.278000 -24.000000 211 " " R L 2 "ARG " "HH11" 1 0 0 1 30.69 3223 211 + 3224 44 -16.073000 -32.099000 -26.824000 211 " " R L 2 "ARG " "HH22" 1 0 0 1 32.91 3224 211 + 3225 44 -16.899000 -30.820000 -25.963000 211 " " R L 2 "ARG " "HH21" 1 0 0 1 32.91 3225 211 + 3226 25 -10.574000 -30.483000 -23.398000 212 " " G L 2 "GLY " " N " 7 0 0 1 38.14 3226 212 + 3227 3 -9.690000 -31.194000 -24.321000 212 " " G L 2 "GLY " " CA " 6 0 0 1 42.86 3227 212 + 3228 2 -8.288000 -30.606000 -24.364000 212 " " G L 2 "GLY " " C " 6 0 0 1 48.18 3228 212 + 3229 15 -8.072000 -29.504000 -24.879000 212 " " G L 2 "GLY " " O " 8 0 0 1 49.34 3229 212 + 3230 43 -10.380000 -30.557000 -22.410000 212 " " G L 2 "GLY " " H " 1 0 0 1 38.14 3230 212 + 3231 41 -10.121000 -31.176000 -25.322000 212 " " G L 2 "GLY " " HA3" 1 0 0 1 42.86 3231 212 + 3232 41 -9.634000 -32.244000 -24.033000 212 " " G L 2 "GLY " " HA2" 1 0 0 1 42.86 3232 212 + 3233 41 -7.474000 -31.170000 -23.934000 212 " " G L 2 "GLY " " HXT" 1 0 0 1 48.18 3233 212 + 3234 32 4.473000 -26.487000 28.462000 1 " " Q H 2 "GLN " " N " 7 1 0 1 30.82 3234 1 + 3235 3 3.411000 -25.966000 27.554000 1 " " Q H 2 "GLN " " CA " 6 0 0 1 28.43 3235 1 + 3236 2 2.103000 -26.665000 27.873000 1 " " Q H 2 "GLN " " C " 6 0 0 1 26.14 3236 1 + 3237 15 1.942000 -27.863000 27.621000 1 " " Q H 2 "GLN " " O " 8 0 0 1 25.12 3237 1 + 3238 3 3.801000 -26.150000 26.077000 1 " " Q H 2 "GLN " " CB " 6 0 0 1 31.31 3238 1 + 3239 3 4.675000 -27.377000 25.801000 1 " " Q H 2 "GLN " " CG " 6 0 0 1 34.62 3239 1 + 3240 2 5.866000 -27.474000 26.753000 1 " " Q H 2 "GLN " " CD " 6 0 0 1 42.35 3240 1 + 3241 15 6.674000 -26.421000 26.800000 1 " " Q H 2 "GLN " " OE1" 8 0 0 1 39.64 3241 1 + 3242 25 6.045000 -28.470000 27.447000 1 " " Q H 2 "GLN " " NE2" 7 0 0 1 50.05 3242 1 + 3243 44 5.348000 -26.027000 28.256000 1 " " Q H 2 "GLN " " H1 " 1 0 0 1 30.82 3243 1 + 3244 44 4.215000 -26.306000 29.422000 1 " " Q H 2 "GLN " " H2 " 1 0 0 1 30.82 3244 1 + 3245 44 4.576000 -27.482000 28.324000 1 " " Q H 2 "GLN " " H3 " 1 0 0 1 30.82 3245 1 + 3246 41 3.287000 -24.900000 27.746000 1 " " Q H 2 "GLN " " HA " 1 0 0 1 28.43 3246 1 + 3247 41 4.314000 -25.255000 25.725000 1 " " Q H 2 "GLN " " HB3" 1 0 0 1 31.31 3247 1 + 3248 41 2.898000 -26.206000 25.469000 1 " " Q H 2 "GLN " " HB2" 1 0 0 1 31.31 3248 1 + 3249 41 5.035000 -27.342000 24.773000 1 " " Q H 2 "GLN " " HG3" 1 0 0 1 34.62 3249 1 + 3250 41 4.070000 -28.279000 25.885000 1 " " Q H 2 "GLN " " HG2" 1 0 0 1 34.62 3250 1 + 3251 43 6.838000 -28.515000 28.070000 1 " " Q H 2 "GLN " "HE22" 1 0 0 1 50.05 3251 1 + 3252 43 5.399000 -29.245000 27.395000 1 " " Q H 2 "GLN " "HE21" 1 0 0 1 50.05 3252 1 + 3253 25 1.173000 -25.916000 28.453000 2 " " V H 2 "VAL " " N " 7 0 0 1 26.56 3253 2 + 3254 3 -0.108000 -26.496000 28.839000 2 " " V H 2 "VAL " " CA " 6 0 0 1 23.25 3254 2 + 3255 2 -0.883000 -26.793000 27.573000 2 " " V H 2 "VAL " " C " 6 0 0 1 23.02 3255 2 + 3256 15 -0.966000 -25.938000 26.686000 2 " " V H 2 "VAL " " O " 8 0 0 1 22.91 3256 2 + 3257 3 -0.915000 -25.560000 29.760000 2 " " V H 2 "VAL " " CB " 6 0 0 1 25.24 3257 2 + 3258 3 -2.282000 -26.175000 30.083000 2 " " V H 2 "VAL " " CG1" 6 0 0 1 27.27 3258 2 + 3259 3 -0.128000 -25.271000 31.046000 2 " " V H 2 "VAL " " CG2" 6 0 0 1 20.75 3259 2 + 3260 43 1.350000 -24.938000 28.630000 2 " " V H 2 "VAL " " H " 1 0 0 1 26.56 3260 2 + 3261 41 0.076000 -27.433000 29.365000 2 " " V H 2 "VAL " " HA " 1 0 0 1 23.25 3261 2 + 3262 41 -1.077000 -24.618000 29.236000 2 " " V H 2 "VAL " " HB " 1 0 0 1 25.24 3262 2 + 3263 41 -2.839000 -25.502000 30.734000 2 " " V H 2 "VAL " "HG11" 1 0 0 1 27.27 3263 2 + 3264 41 -2.839000 -26.330000 29.159000 2 " " V H 2 "VAL " "HG12" 1 0 0 1 27.27 3264 2 + 3265 41 -2.141000 -27.132000 30.586000 2 " " V H 2 "VAL " "HG13" 1 0 0 1 27.27 3265 2 + 3266 41 -0.710000 -24.609000 31.687000 2 " " V H 2 "VAL " "HG21" 1 0 0 1 20.75 3266 2 + 3267 41 0.067000 -26.206000 31.571000 2 " " V H 2 "VAL " "HG22" 1 0 0 1 20.75 3267 2 + 3268 41 0.818000 -24.793000 30.794000 2 " " V H 2 "VAL " "HG23" 1 0 0 1 20.75 3268 2 + 3269 25 -1.431000 -28.003000 27.492000 3 " " Q H 2 "GLN " " N " 7 0 2 1 22.55 3269 3 + 3270 3 -2.303000 -28.386000 26.385000 3 " " Q H 2 "GLN " " CA " 6 0 2 1 29.16 3270 3 + 3271 2 -3.463000 -29.277000 26.845000 3 " " Q H 2 "GLN " " C " 6 0 2 1 25.05 3271 3 + 3272 15 -3.275000 -30.214000 27.637000 3 " " Q H 2 "GLN " " O " 8 0 2 1 24.54 3272 3 + 3273 3 -1.487000 -29.086000 25.285000 3 " " Q H 2 "GLN " " CB " 6 0 2 1 31.73 3273 3 + 3274 3 -2.294000 -29.453000 24.042000 3 " " Q H 2 "GLN " " CG " 6 0 2 1 40.71 3274 3 + 3275 2 -1.426000 -29.852000 22.855000 3 " " Q H 2 "GLN " " CD " 6 0 2 1 44.35 3275 3 + 3276 15 -2.068000 -30.042000 21.704000 3 " " Q H 2 "GLN " " OE1" 8 0 2 1 46.51 3276 3 + 3277 25 -0.200000 -29.991000 22.967000 3 " " Q H 2 "GLN " " NE2" 7 0 2 1 50.5 3277 3 + 3278 43 -1.248000 -28.689000 28.210000 3 " " Q H 2 "GLN " " H " 1 0 2 1 22.55 3278 3 + 3279 41 -2.727000 -27.476000 25.961000 3 " " Q H 2 "GLN " " HA " 1 0 2 1 29.16 3279 3 + 3280 41 -1.025000 -29.985000 25.694000 3 " " Q H 2 "GLN " " HB3" 1 0 2 1 31.73 3280 3 + 3281 41 -0.649000 -28.451000 24.997000 3 " " Q H 2 "GLN " " HB2" 1 0 2 1 31.73 3281 3 + 3282 41 -2.928000 -28.612000 23.760000 3 " " Q H 2 "GLN " " HG3" 1 0 2 1 40.71 3282 3 + 3283 41 -2.977000 -30.268000 24.281000 3 " " Q H 2 "GLN " " HG2" 1 0 2 1 40.71 3283 3 + 3284 43 0.354000 -30.256000 22.165000 3 " " Q H 2 "GLN " "HE22" 1 0 2 1 50.5 3284 3 + 3285 43 0.246000 -29.839000 23.860000 3 " " Q H 2 "GLN " "HE21" 1 0 2 1 50.5 3285 3 + 3286 25 -4.655000 -28.974000 26.329000 4 " " L H 2 "LEU " " N " 7 0 2 1 22.01 3286 4 + 3287 3 -5.837000 -29.823000 26.497000 4 " " L H 2 "LEU " " CA " 6 0 2 1 21.26 3287 4 + 3288 2 -6.192000 -30.352000 25.116000 4 " " L H 2 "LEU " " C " 6 0 2 1 20.29 3288 4 + 3289 15 -6.499000 -29.574000 24.201000 4 " " L H 2 "LEU " " O " 8 0 2 1 23.28 3289 4 + 3290 3 -7.007000 -29.023000 27.089000 4 " " L H 2 "LEU " " CB " 6 0 2 1 22.24 3290 4 + 3291 3 -6.769000 -28.436000 28.495000 4 " " L H 2 "LEU " " CG " 6 0 2 1 25.53 3291 4 + 3292 3 -7.977000 -27.617000 28.936000 4 " " L H 2 "LEU " " CD1" 6 0 2 1 24.75 3292 4 + 3293 3 -6.430000 -29.511000 29.521000 4 " " L H 2 "LEU " " CD2" 6 0 2 1 28.14 3293 4 + 3294 43 -4.773000 -28.125000 25.794000 4 " " L H 2 "LEU " " H " 1 0 2 1 22.01 3294 4 + 3295 41 -5.596000 -30.657000 27.156000 4 " " L H 2 "LEU " " HA " 1 0 2 1 21.26 3295 4 + 3296 41 -7.899000 -29.649000 27.107000 4 " " L H 2 "LEU " " HB3" 1 0 2 1 22.24 3296 4 + 3297 41 -7.276000 -28.219000 26.404000 4 " " L H 2 "LEU " " HB2" 1 0 2 1 22.24 3297 4 + 3298 41 -5.917000 -27.760000 28.431000 4 " " L H 2 "LEU " " HG " 1 0 2 1 25.53 3298 4 + 3299 41 -7.796000 -27.208000 29.930000 4 " " L H 2 "LEU " "HD11" 1 0 2 1 24.75 3299 4 + 3300 41 -8.140000 -26.801000 28.232000 4 " " L H 2 "LEU " "HD12" 1 0 2 1 24.75 3300 4 + 3301 41 -8.860000 -28.256000 28.961000 4 " " L H 2 "LEU " "HD13" 1 0 2 1 24.75 3301 4 + 3302 41 -6.271000 -29.048000 30.495000 4 " " L H 2 "LEU " "HD21" 1 0 2 1 28.14 3302 4 + 3303 41 -7.253000 -30.223000 29.588000 4 " " L H 2 "LEU " "HD22" 1 0 2 1 28.14 3303 4 + 3304 41 -5.523000 -30.033000 29.215000 4 " " L H 2 "LEU " "HD23" 1 0 2 1 28.14 3304 4 + 3305 25 -6.088000 -31.669000 24.964000 5 " " Q H 2 "GLN " " N " 7 0 2 1 22.47 3305 5 + 3306 3 -6.321000 -32.337000 23.693000 5 " " Q H 2 "GLN " " CA " 6 0 2 1 22.05 3306 5 + 3307 2 -7.637000 -33.103000 23.731000 5 " " Q H 2 "GLN " " C " 6 0 2 1 22.17 3307 5 + 3308 15 -7.777000 -34.067000 24.478000 5 " " Q H 2 "GLN " " O " 8 0 2 1 23.42 3308 5 + 3309 3 -5.153000 -33.281000 23.357000 5 " " Q H 2 "GLN " " CB " 6 0 2 1 19.82 3309 5 + 3310 3 -5.333000 -34.086000 22.058000 5 " " Q H 2 "GLN " " CG " 6 0 2 1 33.44 3310 5 + 3311 2 -5.342000 -33.225000 20.784000 5 " " Q H 2 "GLN " " CD " 6 0 2 1 37.37 3311 5 + 3312 15 -6.181000 -33.605000 19.829000 5 " " Q H 2 "GLN " " OE1" 8 0 2 1 39.22 3312 5 + 3313 25 -4.600000 -32.248000 20.660000 5 " " Q H 2 "GLN " " NE2" 7 0 2 1 37.98 3313 5 + 3314 43 -5.838000 -32.250000 25.751000 5 " " Q H 2 "GLN " " H " 1 0 2 1 22.47 3314 5 + 3315 41 -6.386000 -31.579000 22.913000 5 " " Q H 2 "GLN " " HA " 1 0 2 1 22.05 3315 5 + 3316 41 -4.994000 -33.968000 24.188000 5 " " Q H 2 "GLN " " HB3" 1 0 2 1 19.82 3316 5 + 3317 41 -4.229000 -32.706000 23.300000 5 " " Q H 2 "GLN " " HB2" 1 0 2 1 19.82 3317 5 + 3318 41 -6.258000 -34.659000 22.113000 5 " " Q H 2 "GLN " " HG3" 1 0 2 1 33.44 3318 5 + 3319 41 -4.543000 -34.833000 21.984000 5 " " Q H 2 "GLN " " HG2" 1 0 2 1 33.44 3319 5 + 3320 43 -4.625000 -31.699000 19.813000 5 " " Q H 2 "GLN " "HE22" 1 0 2 1 37.98 3320 5 + 3321 43 -3.967000 -31.997000 21.406000 5 " " Q H 2 "GLN " "HE21" 1 0 2 1 37.98 3321 5 + 3322 25 -8.599000 -32.673000 22.916000 6 " " Q H 2 "GLN " " N " 7 0 2 1 19.3 3322 6 + 3323 3 -9.906000 -33.340000 22.868000 6 " " Q H 2 "GLN " " CA " 6 0 2 1 18.98 3323 6 + 3324 2 -9.990000 -34.430000 21.799000 6 " " Q H 2 "GLN " " C " 6 0 2 1 20.03 3324 6 + 3325 15 -9.234000 -34.423000 20.811000 6 " " Q H 2 "GLN " " O " 8 0 2 1 20.55 3325 6 + 3326 3 -11.032000 -32.301000 22.686000 6 " " Q H 2 "GLN " " CB " 6 0 2 1 19.86 3326 6 + 3327 3 -11.092000 -31.301000 23.857000 6 " " Q H 2 "GLN " " CG " 6 0 2 1 18.7 3327 6 + 3328 2 -12.242000 -30.326000 23.744000 6 " " Q H 2 "GLN " " CD " 6 0 2 1 20.71 3328 6 + 3329 15 -12.045000 -29.129000 23.901000 6 " " Q H 2 "GLN " " OE1" 8 0 2 1 20.98 3329 6 + 3330 25 -13.455000 -30.836000 23.497000 6 " " Q H 2 "GLN " " NE2" 7 0 2 1 21.67 3330 6 + 3331 43 -8.435000 -31.876000 22.318000 6 " " Q H 2 "GLN " " H " 1 0 2 1 19.3 3331 6 + 3332 41 -10.061000 -33.820000 23.834000 6 " " Q H 2 "GLN " " HA " 1 0 2 1 18.98 3332 6 + 3333 41 -11.989000 -32.815000 22.599000 6 " " Q H 2 "GLN " " HB3" 1 0 2 1 19.86 3333 6 + 3334 41 -10.877000 -31.758000 21.753000 6 " " Q H 2 "GLN " " HB2" 1 0 2 1 19.86 3334 6 + 3335 41 -10.153000 -30.749000 23.910000 6 " " Q H 2 "GLN " " HG3" 1 0 2 1 18.7 3335 6 + 3336 41 -11.172000 -31.848000 24.796000 6 " " Q H 2 "GLN " " HG2" 1 0 2 1 18.7 3336 6 + 3337 43 -14.253000 -30.223000 23.413000 6 " " Q H 2 "GLN " "HE22" 1 0 2 1 21.67 3337 6 + 3338 43 -13.572000 -31.834000 23.394000 6 " " Q H 2 "GLN " "HE21" 1 0 2 1 21.67 3338 6 + 3339 25 -10.913000 -35.369000 22.011000 7 " " S H 2 "SER " " N " 7 0 0 1 19.11 3339 7 + 3340 3 -11.215000 -36.404000 21.024000 7 " " S H 2 "SER " " CA " 6 0 0 1 19.69 3340 7 + 3341 2 -11.897000 -35.803000 19.798000 7 " " S H 2 "SER " " C " 6 0 0 1 23.46 3341 7 + 3342 15 -12.379000 -34.663000 19.841000 7 " " S H 2 "SER " " O " 8 0 0 1 20.34 3342 7 + 3343 3 -12.083000 -37.498000 21.651000 7 " " S H 2 "SER " " CB " 6 0 0 1 18.84 3343 7 + 3344 16 -13.192000 -36.922000 22.319000 7 " " S H 2 "SER " " OG " 8 0 0 1 20.09 3344 7 + 3345 43 -11.431000 -35.381000 22.878000 7 " " S H 2 "SER " " H " 1 0 0 1 19.11 3345 7 + 3346 41 -10.276000 -36.855000 20.705000 7 " " S H 2 "SER " " HA " 1 0 0 1 19.69 3346 7 + 3347 41 -11.488000 -38.070000 22.363000 7 " " S H 2 "SER " " HB3" 1 0 0 1 18.84 3347 7 + 3348 41 -12.439000 -38.171000 20.871000 7 " " S H 2 "SER " " HB2" 1 0 0 1 18.84 3348 7 + 3349 42 -13.721000 -36.424000 21.691000 7 " " S H 2 "SER " " HG " 1 0 0 1 20.09 3349 7 + 3350 25 -11.909000 -36.571000 18.709000 8 " " G H 2 "GLY " " N " 7 0 0 1 21.58 3350 8 + 3351 3 -12.349000 -36.087000 17.407000 8 " " G H 2 "GLY " " CA " 6 0 0 1 21.68 3351 8 + 3352 2 -13.854000 -35.923000 17.275000 8 " " G H 2 "GLY " " C " 6 0 0 1 19.87 3352 8 + 3353 15 -14.615000 -36.281000 18.194000 8 " " G H 2 "GLY " " O " 8 0 0 1 19.93 3353 8 + 3354 43 -11.604000 -37.532000 18.766000 8 " " G H 2 "GLY " " H " 1 0 0 1 21.58 3354 8 + 3355 41 -11.990000 -36.762000 16.630000 8 " " G H 2 "GLY " " HA3" 1 0 0 1 21.68 3355 8 + 3356 41 -11.862000 -35.136000 17.192000 8 " " G H 2 "GLY " " HA2" 1 0 0 1 21.68 3356 8 + 3357 25 -14.299000 -35.388000 16.122000 9 " " P H 2 "PRO " " N " 7 0 0 1 16.63 3357 9 + 3358 3 -15.730000 -35.138000 15.896000 9 " " P H 2 "PRO " " CA " 6 0 0 1 16.83 3358 9 + 3359 2 -16.539000 -36.437000 15.933000 9 " " P H 2 "PRO " " C " 6 0 0 1 16.3 3359 9 + 3360 15 -15.997000 -37.515000 15.663000 9 " " P H 2 "PRO " " O " 8 0 0 1 18.87 3360 9 + 3361 3 -15.781000 -34.540000 14.488000 9 " " P H 2 "PRO " " CB " 6 0 0 1 20.09 3361 9 + 3362 3 -14.483000 -34.932000 13.831000 9 " " P H 2 "PRO " " CG " 6 0 0 1 20.36 3362 9 + 3363 3 -13.472000 -34.982000 14.969000 9 " " P H 2 "PRO " " CD " 6 0 0 1 19.32 3363 9 + 3364 41 -16.114000 -34.427000 16.628000 9 " " P H 2 "PRO " " HA " 1 0 0 1 16.83 3364 9 + 3365 41 -15.838000 -33.454000 14.558000 9 " " P H 2 "PRO " " HB3" 1 0 0 1 20.09 3365 9 + 3366 41 -16.613000 -34.980000 13.938000 9 " " P H 2 "PRO " " HB2" 1 0 0 1 20.09 3366 9 + 3367 41 -14.190000 -34.159000 13.121000 9 " " P H 2 "PRO " " HG3" 1 0 0 1 20.36 3367 9 + 3368 41 -14.585000 -35.926000 13.394000 9 " " P H 2 "PRO " " HG2" 1 0 0 1 20.36 3368 9 + 3369 41 -12.737000 -35.760000 14.763000 9 " " P H 2 "PRO " " HD2" 1 0 0 1 19.32 3369 9 + 3370 41 -13.078000 -33.981000 15.144000 9 " " P H 2 "PRO " " HD3" 1 0 0 1 19.32 3370 9 + 3371 25 -17.822000 -36.327000 16.275000 10 " " E H 2 "GLU " " N " 7 0 0 1 16.81 3371 10 + 3372 3 -18.677000 -37.498000 16.461000 10 " " E H 2 "GLU " " CA " 6 0 0 1 18.55 3372 10 + 3373 2 -19.961000 -37.302000 15.702000 10 " " E H 2 "GLU " " C " 6 0 0 1 16.97 3373 10 + 3374 15 -20.523000 -36.206000 15.717000 10 " " E H 2 "GLU " " O " 8 0 0 1 21.53 3374 10 + 3375 3 -19.048000 -37.660000 17.937000 10 " " E H 2 "GLU " " CB " 6 0 0 1 26.02 3375 10 + 3376 3 -17.879000 -37.755000 18.907000 10 " " E H 2 "GLU " " CG " 6 0 0 1 30.05 3376 10 + 3377 2 -17.479000 -39.188000 19.208000 10 " " E H 2 "GLU " " CD " 6 0 0 1 35.26 3377 10 + 3378 15 -18.079000 -40.116000 18.622000 10 " " E H 2 "GLU " " OE1" 8 0 0 1 35.81 3378 10 + 3379 18 -16.577000 -39.388000 20.049000 10 " " E H 2 "GLU " " OE2" 8 -1 0 1 35.09 3379 10 + 3380 43 -18.231000 -35.414000 16.414000 10 " " E H 2 "GLU " " H " 1 0 0 1 16.81 3380 10 + 3381 41 -18.166000 -38.393000 16.105000 10 " " E H 2 "GLU " " HA " 1 0 0 1 18.55 3381 10 + 3382 41 -19.685000 -38.537000 18.054000 10 " " E H 2 "GLU " " HB3" 1 0 0 1 26.02 3382 10 + 3383 41 -19.698000 -36.838000 18.237000 10 " " E H 2 "GLU " " HB2" 1 0 0 1 26.02 3383 10 + 3384 41 -18.138000 -37.248000 19.837000 10 " " E H 2 "GLU " " HG3" 1 0 0 1 30.05 3384 10 + 3385 41 -17.023000 -37.219000 18.497000 10 " " E H 2 "GLU " " HG2" 1 0 0 1 30.05 3385 10 + 3386 25 -20.404000 -38.361000 15.035000 11 " " L H 2 "LEU " " N " 7 0 2 1 16.41 3386 11 + 3387 3 -21.758000 -38.462000 14.514000 11 " " L H 2 "LEU " " CA " 6 0 2 1 15.81 3387 11 + 3388 2 -22.477000 -39.432000 15.427000 11 " " L H 2 "LEU " " C " 6 0 2 1 17.08 3388 11 + 3389 15 -22.022000 -40.564000 15.610000 11 " " L H 2 "LEU " " O " 8 0 2 1 15.4 3389 11 + 3390 3 -21.744000 -39.025000 13.096000 11 " " L H 2 "LEU " " CB " 6 0 2 1 14.36 3390 11 + 3391 3 -23.088000 -39.314000 12.425000 11 " " L H 2 "LEU " " CG " 6 0 2 1 13.81 3391 11 + 3392 3 -23.852000 -38.026000 12.144000 11 " " L H 2 "LEU " " CD1" 6 0 2 1 14.64 3392 11 + 3393 3 -22.866000 -40.107000 11.165000 11 " " L H 2 "LEU " " CD2" 6 0 2 1 15.94 3393 11 + 3394 43 -19.791000 -39.146000 14.869000 11 " " L H 2 "LEU " " H " 1 0 2 1 16.41 3394 11 + 3395 41 -22.247000 -37.488000 14.532000 11 " " L H 2 "LEU " " HA " 1 0 2 1 15.81 3395 11 + 3396 41 -21.134000 -39.928000 13.076000 11 " " L H 2 "LEU " " HB3" 1 0 2 1 14.36 3396 11 + 3397 41 -21.160000 -38.365000 12.455000 11 " " L H 2 "LEU " " HB2" 1 0 2 1 14.36 3397 11 + 3398 41 -23.684000 -39.920000 13.107000 11 " " L H 2 "LEU " " HG " 1 0 2 1 13.81 3398 11 + 3399 41 -24.803000 -38.264000 11.667000 11 " " L H 2 "LEU " "HD11" 1 0 2 1 14.64 3399 11 + 3400 41 -24.037000 -37.501000 13.081000 11 " " L H 2 "LEU " "HD12" 1 0 2 1 14.64 3400 11 + 3401 41 -23.263000 -37.391000 11.483000 11 " " L H 2 "LEU " "HD13" 1 0 2 1 14.64 3401 11 + 3402 41 -23.825000 -40.311000 10.690000 11 " " L H 2 "LEU " "HD21" 1 0 2 1 15.94 3402 11 + 3403 41 -22.237000 -39.536000 10.482000 11 " " L H 2 "LEU " "HD22" 1 0 2 1 15.94 3403 11 + 3404 41 -22.375000 -41.049000 11.410000 11 " " L H 2 "LEU " "HD23" 1 0 2 1 15.94 3404 11 + 3405 25 -23.597000 -39.001000 15.998000 12 " " V H 2 "VAL " " N " 7 0 2 1 13.68 3405 12 + 3406 3 -24.344000 -39.873000 16.892000 12 " " V H 2 "VAL " " CA " 6 0 2 1 15.48 3406 12 + 3407 2 -25.822000 -39.820000 16.583000 12 " " V H 2 "VAL " " C " 6 0 2 1 15.91 3407 12 + 3408 15 -26.353000 -38.763000 16.255000 12 " " V H 2 "VAL " " O " 8 0 2 1 14.1 3408 12 + 3409 3 -24.071000 -39.584000 18.399000 12 " " V H 2 "VAL " " CB " 6 0 2 1 22.18 3409 12 + 3410 3 -22.820000 -40.326000 18.849000 12 " " V H 2 "VAL " " CG1" 6 0 2 1 29.71 3410 12 + 3411 3 -23.918000 -38.108000 18.657000 12 " " V H 2 "VAL " " CG2" 6 0 2 1 26.38 3411 12 + 3412 43 -23.931000 -38.066000 15.812000 12 " " V H 2 "VAL " " H " 1 0 2 1 13.68 3412 12 + 3413 41 -24.012000 -40.893000 16.696000 12 " " V H 2 "VAL " " HA " 1 0 2 1 15.48 3413 12 + 3414 41 -24.918000 -39.950000 18.980000 12 " " V H 2 "VAL " " HB " 1 0 2 1 22.18 3414 12 + 3415 41 -22.634000 -40.120000 19.903000 12 " " V H 2 "VAL " "HG11" 1 0 2 1 29.71 3415 12 + 3416 41 -22.962000 -41.397000 18.708000 12 " " V H 2 "VAL " "HG12" 1 0 2 1 29.71 3416 12 + 3417 41 -21.967000 -39.992000 18.258000 12 " " V H 2 "VAL " "HG13" 1 0 2 1 29.71 3417 12 + 3418 41 -23.729000 -37.942000 19.717000 12 " " V H 2 "VAL " "HG21" 1 0 2 1 26.38 3418 12 + 3419 41 -23.082000 -37.722000 18.074000 12 " " V H 2 "VAL " "HG22" 1 0 2 1 26.38 3419 12 + 3420 41 -24.833000 -37.591000 18.366000 12 " " V H 2 "VAL " "HG23" 1 0 2 1 26.38 3420 12 + 3421 25 -26.469000 -40.975000 16.667000 13 " " R H 2 "ARG " " N " 7 0 0 1 16.86 3421 13 + 3422 3 -27.899000 -41.075000 16.414000 13 " " R H 2 "ARG " " CA " 6 0 0 1 21.5 3422 13 + 3423 2 -28.703000 -40.445000 17.557000 13 " " R H 2 "ARG " " C " 6 0 0 1 21.1 3423 13 + 3424 15 -28.247000 -40.446000 18.699000 13 " " R H 2 "ARG " " O " 8 0 0 1 20.01 3424 13 + 3425 3 -28.286000 -42.531000 16.131000 13 " " R H 2 "ARG " " CB " 6 0 0 1 23.92 3425 13 + 3426 3 -27.704000 -42.976000 14.799000 13 " " R H 2 "ARG " " CG " 6 0 0 1 27.06 3426 13 + 3427 3 -27.979000 -44.416000 14.398000 13 " " R H 2 "ARG " " CD " 6 0 0 1 32.69 3427 13 + 3428 25 -27.386000 -44.647000 13.077000 13 " " R H 2 "ARG " " NE " 7 0 0 1 39.46 3428 13 + 3429 2 -28.056000 -44.601000 11.927000 13 " " R H 2 "ARG " " CZ " 6 0 0 1 46.07 3429 13 + 3430 25 -29.368000 -44.366000 11.918000 13 " " R H 2 "ARG " " NH1" 7 0 0 1 46.29 3430 13 + 3431 31 -27.415000 -44.811000 10.779000 13 " " R H 2 "ARG " " NH2" 7 1 0 1 47.01 3431 13 + 3432 43 -25.969000 -41.817000 16.912000 13 " " R H 2 "ARG " " H " 1 0 0 1 16.86 3432 13 + 3433 41 -28.111000 -40.501000 15.512000 13 " " R H 2 "ARG " " HA " 1 0 0 1 21.5 3433 13 + 3434 41 -29.372000 -42.619000 16.100000 13 " " R H 2 "ARG " " HB3" 1 0 0 1 23.92 3434 13 + 3435 41 -27.902000 -43.170000 16.926000 13 " " R H 2 "ARG " " HB2" 1 0 0 1 23.92 3435 13 + 3436 41 -26.628000 -42.803000 14.801000 13 " " R H 2 "ARG " " HG3" 1 0 0 1 27.06 3436 13 + 3437 41 -28.057000 -42.310000 14.012000 13 " " R H 2 "ARG " " HG2" 1 0 0 1 27.06 3437 13 + 3438 41 -29.055000 -44.579000 14.346000 13 " " R H 2 "ARG " " HD3" 1 0 0 1 32.69 3438 13 + 3439 41 -27.522000 -45.089000 15.124000 13 " " R H 2 "ARG " " HD2" 1 0 0 1 32.69 3439 13 + 3440 43 -26.397000 -44.853000 13.077000 13 " " R H 2 "ARG " " HE " 1 0 0 1 39.46 3440 13 + 3441 43 -29.869000 -44.333000 11.042000 13 " " R H 2 "ARG " "HH12" 1 0 0 1 46.29 3441 13 + 3442 43 -29.861000 -44.221000 12.787000 13 " " R H 2 "ARG " "HH11" 1 0 0 1 46.29 3442 13 + 3443 44 -27.920000 -44.777000 9.905000 13 " " R H 2 "ARG " "HH22" 1 0 0 1 47.01 3443 13 + 3444 44 -26.424000 -45.004000 10.782000 13 " " R H 2 "ARG " "HH21" 1 0 0 1 47.01 3444 13 + 3445 25 -29.871000 -39.855000 17.237000 14 " " P H 2 "PRO " " N " 7 0 0 1 19.47 3445 14 + 3446 3 -30.752000 -39.316000 18.272000 14 " " P H 2 "PRO " " CA " 6 0 0 1 19.46 3446 14 + 3447 2 -31.115000 -40.391000 19.300000 14 " " P H 2 "PRO " " C " 6 0 0 1 18.01 3447 14 + 3448 15 -31.369000 -41.541000 18.931000 14 " " P H 2 "PRO " " O " 8 0 0 1 15.97 3448 14 + 3449 3 -32.009000 -38.913000 17.495000 14 " " P H 2 "PRO " " CB " 6 0 0 1 23.75 3449 14 + 3450 3 -31.553000 -38.713000 16.088000 14 " " P H 2 "PRO " " CG " 6 0 0 1 25.24 3450 14 + 3451 3 -30.424000 -39.671000 15.880000 14 " " P H 2 "PRO " " CD " 6 0 0 1 23.02 3451 14 + 3452 41 -30.300000 -38.451000 18.757000 14 " " P H 2 "PRO " " HA " 1 0 0 1 19.46 3452 14 + 3453 41 -32.391000 -37.971000 17.889000 14 " " P H 2 "PRO " " HB3" 1 0 0 1 23.75 3453 14 + 3454 41 -32.732000 -39.728000 17.528000 14 " " P H 2 "PRO " " HB2" 1 0 0 1 23.75 3454 14 + 3455 41 -31.189000 -37.693000 15.967000 14 " " P H 2 "PRO " " HG3" 1 0 0 1 25.24 3455 14 + 3456 41 -32.367000 -38.958000 15.405000 14 " " P H 2 "PRO " " HG2" 1 0 0 1 25.24 3456 14 + 3457 41 -30.819000 -40.621000 15.520000 14 " " P H 2 "PRO " " HD2" 1 0 0 1 23.02 3457 14 + 3458 41 -29.670000 -39.207000 15.244000 14 " " P H 2 "PRO " " HD3" 1 0 0 1 23.02 3458 14 + 3459 25 -31.122000 -40.014000 20.574000 15 " " G H 2 "GLY " " N " 7 0 0 1 22.3 3459 15 + 3460 3 -31.542000 -40.917000 21.655000 15 " " G H 2 "GLY " " CA " 6 0 0 1 20.56 3460 15 + 3461 2 -30.412000 -41.718000 22.271000 15 " " G H 2 "GLY " " C " 6 0 0 1 24.93 3461 15 + 3462 15 -30.587000 -42.351000 23.318000 15 " " G H 2 "GLY " " O " 8 0 0 1 29.48 3462 15 + 3463 43 -30.832000 -39.080000 20.826000 15 " " G H 2 "GLY " " H " 1 0 0 1 22.3 3463 15 + 3464 41 -32.305000 -41.599000 21.280000 15 " " G H 2 "GLY " " HA3" 1 0 0 1 20.56 3464 15 + 3465 41 -32.042000 -40.341000 22.433000 15 " " G H 2 "GLY " " HA2" 1 0 0 1 20.56 3465 15 + 3466 25 -29.257000 -41.686000 21.614000 16 " " V H 2 "VAL " " N " 7 0 0 1 20.23 3466 16 + 3467 3 -28.066000 -42.435000 22.015000 16 " " V H 2 "VAL " " CA " 6 0 0 1 23.13 3467 16 + 3468 2 -27.196000 -41.470000 22.843000 16 " " V H 2 "VAL " " C " 6 0 0 1 25.39 3468 16 + 3469 15 -27.464000 -40.267000 22.856000 16 " " V H 2 "VAL " " O " 8 0 0 1 27.05 3469 16 + 3470 3 -27.327000 -42.983000 20.741000 16 " " V H 2 "VAL " " CB " 6 0 0 1 24.41 3470 16 + 3471 3 -26.007000 -43.652000 21.074000 16 " " V H 2 "VAL " " CG1" 6 0 0 1 29.67 3471 16 + 3472 3 -28.222000 -43.973000 19.980000 16 " " V H 2 "VAL " " CG2" 6 0 0 1 25.68 3472 16 + 3473 43 -29.164000 -41.119000 20.783000 16 " " V H 2 "VAL " " H " 1 0 0 1 20.23 3473 16 + 3474 41 -28.366000 -43.274000 22.643000 16 " " V H 2 "VAL " " HA " 1 0 0 1 23.13 3474 16 + 3475 41 -27.121000 -42.140000 20.082000 16 " " V H 2 "VAL " " HB " 1 0 0 1 24.41 3475 16 + 3476 41 -25.540000 -44.012000 20.157000 16 " " V H 2 "VAL " "HG11" 1 0 0 1 29.67 3476 16 + 3477 41 -25.347000 -42.933000 21.560000 16 " " V H 2 "VAL " "HG12" 1 0 0 1 29.67 3477 16 + 3478 41 -26.184000 -44.493000 21.745000 16 " " V H 2 "VAL " "HG13" 1 0 0 1 29.67 3478 16 + 3479 41 -27.692000 -44.341000 19.101000 16 " " V H 2 "VAL " "HG21" 1 0 0 1 25.68 3479 16 + 3480 41 -28.472000 -44.811000 20.630000 16 " " V H 2 "VAL " "HG22" 1 0 0 1 25.68 3480 16 + 3481 41 -29.137000 -43.470000 19.668000 16 " " V H 2 "VAL " "HG23" 1 0 0 1 25.68 3481 16 + 3482 25 -26.194000 -41.992000 23.555000 17 " " S H 2 "SER " " N " 7 0 0 1 21.57 3482 17 + 3483 3 -25.251000 -41.152000 24.295000 17 " " S H 2 "SER " " CA " 6 0 0 0.5 21.56 3483 17 + 3484 2 -23.925000 -41.016000 23.551000 17 " " S H 2 "SER " " C " 6 0 0 1 21.19 3484 17 + 3485 15 -23.600000 -41.830000 22.680000 17 " " S H 2 "SER " " O " 8 0 0 1 21.74 3485 17 + 3486 3 -25.006000 -41.725000 25.694000 17 " " S H 2 "SER " " CB " 6 0 0 0.5 22.27 3486 17 + 3487 16 -26.217000 -41.832000 26.422000 17 " " S H 2 "SER " " OG " 8 0 0 0.5 22.83 3487 17 + 3488 43 -26.070000 -42.994000 23.594000 17 " " S H 2 "SER " " H " 1 0 0 1 21.57 3488 17 + 3489 41 -25.687000 -40.159000 24.403000 17 " " S H 2 "SER " " HA " 1 0 0 1 21.56 3489 17 + 3490 41 -24.314000 -41.079000 26.234000 17 " " S H 2 "SER " " HB3" 1 0 0 1 22.27 3490 17 + 3491 41 -24.546000 -42.710000 25.607000 17 " " S H 2 "SER " " HB2" 1 0 0 1 22.27 3491 17 + 3492 42 -26.167000 -42.583000 27.018000 17 " " S H 2 "SER " " HG " 1 0 0 1 22.83 3492 17 + 3493 25 -23.161000 -39.993000 23.909000 18 " " V H 2 "VAL " " N " 7 0 2 1 22.84 3493 18 + 3494 3 -21.841000 -39.762000 23.349000 18 " " V H 2 "VAL " " CA " 6 0 2 1 24.85 3494 18 + 3495 2 -20.887000 -39.434000 24.495000 18 " " V H 2 "VAL " " C " 6 0 2 1 25.96 3495 18 + 3496 15 -21.253000 -38.704000 25.419000 18 " " V H 2 "VAL " " O " 8 0 2 1 27.36 3496 18 + 3497 3 -21.871000 -38.605000 22.310000 18 " " V H 2 "VAL " " CB " 6 0 2 1 23.42 3497 18 + 3498 3 -22.137000 -37.263000 22.983000 18 " " V H 2 "VAL " " CG1" 6 0 2 1 26 3498 18 + 3499 3 -20.576000 -38.559000 21.492000 18 " " V H 2 "VAL " " CG2" 6 0 2 1 29.38 3499 18 + 3500 43 -23.491000 -39.333000 24.599000 18 " " V H 2 "VAL " " H " 1 0 2 1 22.84 3500 18 + 3501 41 -21.502000 -40.673000 22.855000 18 " " V H 2 "VAL " " HA " 1 0 2 1 24.85 3501 18 + 3502 41 -22.693000 -38.799000 21.620000 18 " " V H 2 "VAL " " HB " 1 0 2 1 23.42 3502 18 + 3503 41 -22.152000 -36.475000 22.230000 18 " " V H 2 "VAL " "HG11" 1 0 2 1 26 3503 18 + 3504 41 -23.100000 -37.296000 23.493000 18 " " V H 2 "VAL " "HG12" 1 0 2 1 26 3504 18 + 3505 41 -21.350000 -37.057000 23.708000 18 " " V H 2 "VAL " "HG13" 1 0 2 1 26 3505 18 + 3506 41 -20.628000 -37.740000 20.775000 18 " " V H 2 "VAL " "HG21" 1 0 2 1 29.38 3506 18 + 3507 41 -19.729000 -38.403000 22.160000 18 " " V H 2 "VAL " "HG22" 1 0 2 1 29.38 3507 18 + 3508 41 -20.449000 -39.501000 20.959000 18 " " V H 2 "VAL " "HG23" 1 0 2 1 29.38 3508 18 + 3509 25 -19.673000 -39.970000 24.429000 19 " " K H 2 "LYS " " N " 7 0 2 1 24.12 3509 19 + 3510 3 -18.662000 -39.666000 25.431000 19 " " K H 2 "LYS " " CA " 6 0 2 1 21.57 3510 19 + 3511 2 -17.444000 -39.052000 24.773000 19 " " K H 2 "LYS " " C " 6 0 2 1 22.36 3511 19 + 3512 15 -16.803000 -39.664000 23.914000 19 " " K H 2 "LYS " " O " 8 0 2 1 27.27 3512 19 + 3513 3 -18.287000 -40.922000 26.217000 19 " " K H 2 "LYS " " CB " 6 0 2 1 25.82 3513 19 + 3514 3 -17.522000 -40.653000 27.508000 19 " " K H 2 "LYS " " CG " 6 0 2 1 24.79 3514 19 + 3515 3 -17.152000 -41.964000 28.167000 19 " " K H 2 "LYS " " CD " 6 0 2 1 24.14 3515 19 + 3516 3 -16.781000 -41.798000 29.628000 19 " " K H 2 "LYS " " CE " 6 0 2 1 27.24 3516 19 + 3517 32 -16.712000 -43.144000 30.313000 19 " " K H 2 "LYS " " NZ " 7 1 2 1 23.08 3517 19 + 3518 43 -19.439000 -40.600000 23.675000 19 " " K H 2 "LYS " " H " 1 0 2 1 24.12 3518 19 + 3519 41 -19.078000 -38.938000 26.127000 19 " " K H 2 "LYS " " HA " 1 0 2 1 21.57 3519 19 + 3520 41 -17.700000 -41.584000 25.581000 19 " " K H 2 "LYS " " HB3" 1 0 2 1 25.82 3520 19 + 3521 41 -19.190000 -41.489000 26.444000 19 " " K H 2 "LYS " " HB2" 1 0 2 1 25.82 3521 19 + 3522 41 -18.146000 -40.070000 28.185000 19 " " K H 2 "LYS " " HG3" 1 0 2 1 24.79 3522 19 + 3523 41 -16.615000 -40.091000 27.283000 19 " " K H 2 "LYS " " HG2" 1 0 2 1 24.79 3523 19 + 3524 41 -16.318000 -42.416000 27.631000 19 " " K H 2 "LYS " " HD3" 1 0 2 1 24.14 3524 19 + 3525 41 -17.986000 -42.660000 28.082000 19 " " K H 2 "LYS " " HD2" 1 0 2 1 24.14 3525 19 + 3526 41 -17.527000 -41.176000 30.124000 19 " " K H 2 "LYS " " HE3" 1 0 2 1 27.24 3526 19 + 3527 41 -15.813000 -41.303000 29.703000 19 " " K H 2 "LYS " " HE2" 1 0 2 1 27.24 3527 19 + 3528 44 -16.108000 -43.081000 31.120000 19 " " K H 2 "LYS " " HZ1" 1 0 2 1 23.08 3528 19 + 3529 44 -17.638000 -43.420000 30.607000 19 " " K H 2 "LYS " " HZ2" 1 0 2 1 23.08 3529 19 + 3530 44 -16.344000 -43.831000 29.670000 19 " " K H 2 "LYS " " HZ3" 1 0 2 1 23.08 3530 19 + 3531 25 -17.127000 -37.832000 25.180000 20 " " I H 2 "ILE " " N " 7 0 2 1 19.31 3531 20 + 3532 3 -16.002000 -37.130000 24.602000 20 " " I H 2 "ILE " " CA " 6 0 2 1 23.38 3532 20 + 3533 2 -14.929000 -36.915000 25.659000 20 " " I H 2 "ILE " " C " 6 0 2 1 22.31 3533 20 + 3534 15 -15.225000 -36.865000 26.857000 20 " " I H 2 "ILE " " O " 8 0 2 1 22.61 3534 20 + 3535 3 -16.439000 -35.842000 23.863000 20 " " I H 2 "ILE " " CB " 6 0 2 1 28.11 3535 20 + 3536 3 -17.095000 -34.842000 24.803000 20 " " I H 2 "ILE " " CG1" 6 0 2 1 30.94 3536 20 + 3537 3 -17.408000 -36.199000 22.722000 20 " " I H 2 "ILE " " CG2" 6 0 2 1 30.32 3537 20 + 3538 3 -17.719000 -33.635000 24.059000 20 " " I H 2 "ILE " " CD1" 6 0 2 1 29.09 3538 20 + 3539 43 -17.673000 -37.382000 25.901000 20 " " I H 2 "ILE " " H " 1 0 2 1 19.31 3539 20 + 3540 41 -15.573000 -37.792000 23.850000 20 " " I H 2 "ILE " " HA " 1 0 2 1 23.38 3540 20 + 3541 41 -15.554000 -35.377000 23.430000 20 " " I H 2 "ILE " " HB " 1 0 2 1 28.11 3541 20 + 3542 41 -16.358000 -34.483000 25.521000 20 " " I H 2 "ILE " "HG13" 1 0 2 1 30.94 3542 20 + 3543 41 -17.866000 -35.345000 25.387000 20 " " I H 2 "ILE " "HG12" 1 0 2 1 30.94 3543 20 + 3544 41 -17.713000 -35.289000 22.205000 20 " " I H 2 "ILE " "HG21" 1 0 2 1 30.32 3544 20 + 3545 41 -16.911000 -36.867000 22.018000 20 " " I H 2 "ILE " "HG22" 1 0 2 1 30.32 3545 20 + 3546 41 -18.288000 -36.694000 23.133000 20 " " I H 2 "ILE " "HG23" 1 0 2 1 30.32 3546 20 + 3547 41 -18.172000 -32.956000 24.782000 20 " " I H 2 "ILE " "HD11" 1 0 2 1 29.09 3547 20 + 3548 41 -16.942000 -33.109000 23.504000 20 " " I H 2 "ILE " "HD12" 1 0 2 1 29.09 3548 20 + 3549 41 -18.483000 -33.990000 23.367000 20 " " I H 2 "ILE " "HD13" 1 0 2 1 29.09 3549 20 + 3550 25 -13.682000 -36.828000 25.220000 21 " " S H 2 "SER " " N " 7 0 2 1 21.65 3550 21 + 3551 3 -12.570000 -36.863000 26.159000 21 " " S H 2 "SER " " CA " 6 0 2 1 21.71 3551 21 + 3552 2 -11.689000 -35.630000 26.037000 21 " " S H 2 "SER " " C " 6 0 2 1 21.17 3552 21 + 3553 15 -11.691000 -34.929000 25.006000 21 " " S H 2 "SER " " O " 8 0 2 1 18.75 3553 21 + 3554 3 -11.735000 -38.144000 25.987000 21 " " S H 2 "SER " " CB " 6 0 2 1 22.34 3554 21 + 3555 16 -11.002000 -38.147000 24.768000 21 " " S H 2 "SER " " OG " 8 0 2 1 21.72 3555 21 + 3556 43 -13.500000 -36.737000 24.231000 21 " " S H 2 "SER " " H " 1 0 2 1 21.65 3556 21 + 3557 41 -12.987000 -36.873000 27.166000 21 " " S H 2 "SER " " HA " 1 0 2 1 21.71 3557 21 + 3558 41 -12.393000 -39.012000 26.016000 21 " " S H 2 "SER " " HB3" 1 0 2 1 22.34 3558 21 + 3559 41 -11.045000 -38.242000 26.825000 21 " " S H 2 "SER " " HB2" 1 0 2 1 22.34 3559 21 + 3560 42 -10.404000 -37.397000 24.752000 21 " " S H 2 "SER " " HG " 1 0 2 1 21.72 3560 21 + 3561 25 -10.922000 -35.387000 27.093000 22 " " C H 2 "CYS " " N " 7 0 2 1 19.6 3561 22 + 3562 3 -10.070000 -34.211000 27.154000 22 " " C H 2 "CYS " " CA " 6 0 2 1 21.65 3562 22 + 3563 2 -8.824000 -34.579000 27.944000 22 " " C H 2 "CYS " " C " 6 0 2 1 21.45 3563 22 + 3564 15 -8.911000 -34.792000 29.158000 22 " " C H 2 "CYS " " O " 8 0 2 1 23.98 3564 22 + 3565 3 -10.820000 -33.064000 27.836000 22 " " C H 2 "CYS " " CB " 6 0 2 1 24.35 3565 22 + 3566 49 -9.824000 -31.584000 28.185000 22 " " C H 2 "CYS " " SG " 16 0 2 1 26.58 3566 22 + 3567 43 -10.923000 -36.026000 27.875000 22 " " C H 2 "CYS " " H " 1 0 2 1 19.6 3567 22 + 3568 41 -9.787000 -33.913000 26.145000 22 " " C H 2 "CYS " " HA " 1 0 2 1 21.65 3568 22 + 3569 41 -11.265000 -33.425000 28.763000 22 " " C H 2 "CYS " " HB3" 1 0 2 1 24.35 3569 22 + 3570 41 -11.680000 -32.784000 27.228000 22 " " C H 2 "CYS " " HB2" 1 0 2 1 24.35 3570 22 + 3571 25 -7.681000 -34.667000 27.258000 23 " " K H 2 "LYS " " N " 7 0 2 1 21.25 3571 23 + 3572 3 -6.431000 -35.088000 27.903000 23 " " K H 2 "LYS " " CA " 6 0 2 1 22.38 3572 23 + 3573 2 -5.527000 -33.899000 28.183000 23 " " K H 2 "LYS " " C " 6 0 2 1 20.77 3573 23 + 3574 15 -5.238000 -33.107000 27.289000 23 " " K H 2 "LYS " " O " 8 0 2 1 23.93 3574 23 + 3575 3 -5.701000 -36.140000 27.059000 23 " " K H 2 "LYS " " CB " 6 0 2 1 23.25 3575 23 + 3576 3 -4.362000 -36.601000 27.637000 23 " " K H 2 "LYS " " CG " 6 0 2 1 25.06 3576 23 + 3577 3 -3.658000 -37.564000 26.687000 23 " " K H 2 "LYS " " CD " 6 0 2 1 31.08 3577 23 + 3578 3 -2.231000 -37.885000 27.154000 23 " " K H 2 "LYS " " CE " 6 0 2 1 39.34 3578 23 + 3579 32 -2.213000 -38.737000 28.368000 23 " " K H 2 "LYS " " NZ " 7 1 2 1 42.25 3579 23 + 3580 43 -7.664000 -34.442000 26.274000 23 " " K H 2 "LYS " " H " 1 0 2 1 21.25 3580 23 + 3581 41 -6.686000 -35.546000 28.859000 23 " " K H 2 "LYS " " HA " 1 0 2 1 22.38 3581 23 + 3582 41 -5.545000 -35.751000 26.053000 23 " " K H 2 "LYS " " HB3" 1 0 2 1 23.25 3582 23 + 3583 41 -6.350000 -37.004000 26.919000 23 " " K H 2 "LYS " " HB2" 1 0 2 1 23.25 3583 23 + 3584 41 -4.531000 -37.094000 28.594000 23 " " K H 2 "LYS " " HG3" 1 0 2 1 25.06 3584 23 + 3585 41 -3.725000 -35.734000 27.813000 23 " " K H 2 "LYS " " HG2" 1 0 2 1 25.06 3585 23 + 3586 41 -3.623000 -37.128000 25.689000 23 " " K H 2 "LYS " " HD3" 1 0 2 1 31.08 3586 23 + 3587 41 -4.232000 -38.488000 26.615000 23 " " K H 2 "LYS " " HD2" 1 0 2 1 31.08 3587 23 + 3588 41 -1.698000 -36.956000 27.355000 23 " " K H 2 "LYS " " HE3" 1 0 2 1 39.34 3588 23 + 3589 41 -1.691000 -38.387000 26.351000 23 " " K H 2 "LYS " " HE2" 1 0 2 1 39.34 3589 23 + 3590 44 -2.893000 -38.394000 29.031000 23 " " K H 2 "LYS " " HZ1" 1 0 2 1 42.25 3590 23 + 3591 44 -2.440000 -39.688000 28.116000 23 " " K H 2 "LYS " " HZ2" 1 0 2 1 42.25 3591 23 + 3592 44 -1.294000 -38.710000 28.785000 23 " " K H 2 "LYS " " HZ3" 1 0 2 1 42.25 3592 23 + 3593 25 -5.110000 -33.756000 29.438000 24 " " G H 2 "GLY " " N " 7 0 2 1 24.77 3593 24 + 3594 3 -4.259000 -32.626000 29.836000 24 " " G H 2 "GLY " " CA " 6 0 2 1 23.64 3594 24 + 3595 2 -2.793000 -32.988000 29.872000 24 " " G H 2 "GLY " " C " 6 0 2 1 26.26 3595 24 + 3596 15 -2.414000 -34.070000 30.361000 24 " " G H 2 "GLY " " O " 8 0 2 1 26.32 3596 24 + 3597 43 -5.378000 -34.432000 30.139000 24 " " G H 2 "GLY " " H " 1 0 2 1 24.77 3597 24 + 3598 41 -4.568000 -32.268000 30.818000 24 " " G H 2 "GLY " " HA3" 1 0 2 1 23.64 3598 24 + 3599 41 -4.411000 -31.797000 29.145000 24 " " G H 2 "GLY " " HA2" 1 0 2 1 23.64 3599 24 + 3600 25 -1.955000 -32.088000 29.359000 25 " " S H 2 "SER " " N " 7 0 2 1 22.61 3600 25 + 3601 3 -0.508000 -32.270000 29.440000 25 " " S H 2 "SER " " CA " 6 0 2 1 24.44 3601 25 + 3602 2 0.182000 -30.936000 29.730000 25 " " S H 2 "SER " " C " 6 0 2 1 21.44 3602 25 + 3603 15 -0.415000 -29.869000 29.565000 25 " " S H 2 "SER " " O " 8 0 2 1 20.82 3603 25 + 3604 3 0.037000 -32.871000 28.141000 25 " " S H 2 "SER " " CB " 6 0 2 1 26.6 3604 25 + 3605 16 -0.198000 -31.975000 27.067000 25 " " S H 2 "SER " " OG " 8 0 2 1 25.62 3605 25 + 3606 43 -2.317000 -31.262000 28.904000 25 " " S H 2 "SER " " H " 1 0 2 1 22.61 3606 25 + 3607 41 -0.291000 -32.957000 30.258000 25 " " S H 2 "SER " " HA " 1 0 2 1 24.44 3607 25 + 3608 41 -0.465000 -33.818000 27.940000 25 " " S H 2 "SER " " HB3" 1 0 2 1 26.6 3608 25 + 3609 41 1.109000 -33.043000 28.242000 25 " " S H 2 "SER " " HB2" 1 0 2 1 26.6 3609 25 + 3610 42 -1.142000 -31.823000 26.977000 25 " " S H 2 "SER " " HG " 1 0 2 1 25.62 3610 25 + 3611 25 1.439000 -31.007000 30.164000 26 " " G H 2 "GLY " " N " 7 0 0 1 20.69 3611 26 + 3612 3 2.222000 -29.797000 30.433000 26 " " G H 2 "GLY " " CA " 6 0 0 1 26.06 3612 26 + 3613 2 1.916000 -29.170000 31.785000 26 " " G H 2 "GLY " " C " 6 0 0 1 28.97 3613 26 + 3614 15 2.349000 -28.052000 32.075000 26 " " G H 2 "GLY " " O " 8 0 0 1 26.39 3614 26 + 3615 43 1.871000 -31.907000 30.314000 26 " " G H 2 "GLY " " H " 1 0 0 1 20.69 3615 26 + 3616 41 2.040000 -29.066000 29.645000 26 " " G H 2 "GLY " " HA3" 1 0 0 1 26.06 3616 26 + 3617 41 3.285000 -30.033000 30.376000 26 " " G H 2 "GLY " " HA2" 1 0 0 1 26.06 3617 26 + 3618 25 1.174000 -29.901000 32.612000 27 " " Y H 2 "TYR " " N " 7 0 0 1 27.31 3618 27 + 3619 3 0.926000 -29.522000 34.006000 27 " " Y H 2 "TYR " " CA " 6 0 0 1 25.83 3619 27 + 3620 2 0.526000 -30.782000 34.777000 27 " " Y H 2 "TYR " " C " 6 0 0 1 28.58 3620 27 + 3621 15 0.291000 -31.833000 34.169000 27 " " Y H 2 "TYR " " O " 8 0 0 1 27.4 3621 27 + 3622 3 -0.151000 -28.428000 34.102000 27 " " Y H 2 "TYR " " CB " 6 0 0 1 27.42 3622 27 + 3623 2 -1.566000 -28.870000 33.789000 27 " " Y H 2 "TYR " " CG " 6 0 0 1 23.46 3623 27 + 3624 2 -2.449000 -29.221000 34.815000 27 " " Y H 2 "TYR " " CD1" 6 0 0 1 24.6 3624 27 + 3625 2 -2.032000 -28.922000 32.475000 27 " " Y H 2 "TYR " " CD2" 6 0 0 1 23.94 3625 27 + 3626 2 -3.761000 -29.620000 34.544000 27 " " Y H 2 "TYR " " CE1" 6 0 0 1 25.77 3626 27 + 3627 2 -3.350000 -29.312000 32.194000 27 " " Y H 2 "TYR " " CE2" 6 0 0 1 25.99 3627 27 + 3628 2 -4.197000 -29.668000 33.233000 27 " " Y H 2 "TYR " " CZ " 6 0 0 1 25.4 3628 27 + 3629 16 -5.485000 -30.059000 32.966000 27 " " Y H 2 "TYR " " OH " 8 0 0 1 29.51 3629 27 + 3630 43 0.752000 -30.759000 32.287000 27 " " Y H 2 "TYR " " H " 1 0 0 1 27.31 3630 27 + 3631 41 1.852000 -29.135000 34.430000 27 " " Y H 2 "TYR " " HA " 1 0 0 1 25.83 3631 27 + 3632 41 0.120000 -27.598000 33.449000 27 " " Y H 2 "TYR " " HB3" 1 0 0 1 27.42 3632 27 + 3633 41 -0.125000 -27.983000 35.097000 27 " " Y H 2 "TYR " " HB2" 1 0 0 1 27.42 3633 27 + 3634 41 -2.122000 -29.187000 35.844000 27 " " Y H 2 "TYR " " HD1" 1 0 0 1 24.6 3634 27 + 3635 41 -1.375000 -28.660000 31.658000 27 " " Y H 2 "TYR " " HD2" 1 0 0 1 23.94 3635 27 + 3636 41 -4.423000 -29.887000 35.355000 27 " " Y H 2 "TYR " " HE1" 1 0 0 1 25.77 3636 27 + 3637 41 -3.701000 -29.334000 31.173000 27 " " Y H 2 "TYR " " HE2" 1 0 0 1 25.99 3637 27 + 3638 42 -5.810000 -30.606000 33.685000 27 " " Y H 2 "TYR " " HH " 1 0 0 1 29.51 3638 27 + 3639 25 0.466000 -30.694000 36.103000 28 " " T H 2 "THR " " N " 7 0 0 1 27.6 3639 28 + 3640 3 0.030000 -31.843000 36.896000 28 " " T H 2 "THR " " CA " 6 0 0 1 27.21 3640 28 + 3641 2 -1.496000 -31.952000 36.809000 28 " " T H 2 "THR " " C " 6 0 0 1 26.91 3641 28 + 3642 15 -2.225000 -31.148000 37.395000 28 " " T H 2 "THR " " O " 8 0 0 1 26.32 3642 28 + 3643 3 0.524000 -31.755000 38.349000 28 " " T H 2 "THR " " CB " 6 0 0 1 28.73 3643 28 + 3644 16 1.932000 -31.477000 38.349000 28 " " T H 2 "THR " " OG1" 8 0 0 1 30.23 3644 28 + 3645 3 0.289000 -33.082000 39.086000 28 " " T H 2 "THR " " CG2" 6 0 0 1 27.01 3645 28 + 3646 43 0.722000 -29.833000 36.564000 28 " " T H 2 "THR " " H " 1 0 0 1 27.6 3646 28 + 3647 41 0.457000 -32.741000 36.450000 28 " " T H 2 "THR " " HA " 1 0 0 1 27.21 3647 28 + 3648 41 -0.005000 -30.954000 38.865000 28 " " T H 2 "THR " " HB " 1 0 0 1 28.73 3648 28 + 3649 42 2.248000 -31.421000 39.254000 28 " " T H 2 "THR " " HG1" 1 0 0 1 30.23 3649 28 + 3650 41 0.646000 -32.996000 40.112000 28 " " T H 2 "THR " "HG21" 1 0 0 1 27.01 3650 28 + 3651 41 -0.776000 -33.312000 39.091000 28 " " T H 2 "THR " "HG22" 1 0 0 1 27.01 3651 28 + 3652 41 0.830000 -33.881000 38.579000 28 " " T H 2 "THR " "HG23" 1 0 0 1 27.01 3652 28 + 3653 25 -1.965000 -32.931000 36.041000 29 " " F H 2 "PHE " " N " 7 0 0 1 32.06 3653 29 + 3654 3 -3.392000 -33.050000 35.707000 29 " " F H 2 "PHE " " CA " 6 0 0 1 34.67 3654 29 + 3655 2 -4.317000 -32.986000 36.921000 29 " " F H 2 "PHE " " C " 6 0 0 1 35.01 3655 29 + 3656 15 -5.288000 -32.232000 36.926000 29 " " F H 2 "PHE " " O " 8 0 0 1 32.8 3656 29 + 3657 3 -3.662000 -34.338000 34.924000 29 " " F H 2 "PHE " " CB " 6 0 0 1 36.46 3657 29 + 3658 2 -5.128000 -34.611000 34.680000 29 " " F H 2 "PHE " " CG " 6 0 0 1 37.33 3658 29 + 3659 2 -5.792000 -34.012000 33.617000 29 " " F H 2 "PHE " " CD1" 6 0 0 1 37.19 3659 29 + 3660 2 -5.841000 -35.474000 35.513000 29 " " F H 2 "PHE " " CD2" 6 0 0 1 38.49 3660 29 + 3661 2 -7.145000 -34.266000 33.384000 29 " " F H 2 "PHE " " CE1" 6 0 0 1 37.8 3661 29 + 3662 2 -7.196000 -35.733000 35.287000 29 " " F H 2 "PHE " " CE2" 6 0 0 1 38.08 3662 29 + 3663 2 -7.844000 -35.126000 34.216000 29 " " F H 2 "PHE " " CZ " 6 0 0 1 36.63 3663 29 + 3664 43 -1.334000 -33.625000 35.666000 29 " " F H 2 "PHE " " H " 1 0 0 1 32.06 3664 29 + 3665 41 -3.647000 -32.213000 35.057000 29 " " F H 2 "PHE " " HA " 1 0 0 1 34.67 3665 29 + 3666 41 -3.220000 -35.182000 35.454000 29 " " F H 2 "PHE " " HB3" 1 0 0 1 36.46 3666 29 + 3667 41 -3.138000 -34.297000 33.969000 29 " " F H 2 "PHE " " HB2" 1 0 0 1 36.46 3667 29 + 3668 41 -5.261000 -33.340000 32.958000 29 " " F H 2 "PHE " " HD1" 1 0 0 1 37.19 3668 29 + 3669 41 -5.346000 -35.952000 36.346000 29 " " F H 2 "PHE " " HD2" 1 0 0 1 38.49 3669 29 + 3670 41 -7.648000 -33.792000 32.554000 29 " " F H 2 "PHE " " HE1" 1 0 0 1 37.8 3670 29 + 3671 41 -7.735000 -36.402000 35.942000 29 " " F H 2 "PHE " " HE2" 1 0 0 1 38.08 3671 29 + 3672 41 -8.890000 -35.324000 34.032000 29 " " F H 2 "PHE " " HZ " 1 0 0 1 36.63 3672 29 + 3673 25 -4.009000 -33.790000 37.936000 30 " " I H 2 "ILE " " N " 7 0 0 1 36.34 3673 30 + 3674 3 -4.857000 -33.907000 39.123000 30 " " I H 2 "ILE " " CA " 6 0 0 1 34.52 3674 30 + 3675 2 -5.061000 -32.551000 39.821000 30 " " I H 2 "ILE " " C " 6 0 0 1 31.72 3675 30 + 3676 15 -6.070000 -32.337000 40.485000 30 " " I H 2 "ILE " " O " 8 0 0 1 35.51 3676 30 + 3677 3 -4.312000 -34.997000 40.113000 30 " " I H 2 "ILE " " CB " 6 0 0 1 31.27 3677 30 + 3678 3 -5.417000 -35.464000 41.074000 30 " " I H 2 "ILE " " CG1" 6 0 0 1 32.72 3678 30 + 3679 3 -3.038000 -34.510000 40.844000 30 " " I H 2 "ILE " " CG2" 6 0 0 1 34.44 3679 30 + 3680 3 -5.007000 -36.600000 42.034000 30 " " I H 2 "ILE " " CD1" 6 0 0 1 34.48 3680 30 + 3681 43 -3.166000 -34.345000 37.903000 30 " " I H 2 "ILE " " H " 1 0 0 1 36.34 3681 30 + 3682 41 -5.837000 -34.243000 38.784000 30 " " I H 2 "ILE " " HA " 1 0 0 1 34.52 3682 30 + 3683 41 -4.025000 -35.860000 39.512000 30 " " I H 2 "ILE " " HB " 1 0 0 1 31.27 3683 30 + 3684 41 -6.288000 -35.776000 40.498000 30 " " I H 2 "ILE " "HG13" 1 0 0 1 32.72 3684 30 + 3685 41 -5.774000 -34.613000 41.654000 30 " " I H 2 "ILE " "HG12" 1 0 0 1 32.72 3685 30 + 3686 41 -2.687000 -35.289000 41.521000 30 " " I H 2 "ILE " "HG21" 1 0 0 1 34.44 3686 30 + 3687 41 -2.261000 -34.288000 40.112000 30 " " I H 2 "ILE " "HG22" 1 0 0 1 34.44 3687 30 + 3688 41 -3.267000 -33.610000 41.414000 30 " " I H 2 "ILE " "HG23" 1 0 0 1 34.44 3688 30 + 3689 41 -5.852000 -36.860000 42.672000 30 " " I H 2 "ILE " "HD11" 1 0 0 1 34.48 3689 30 + 3690 41 -4.706000 -37.474000 41.456000 30 " " I H 2 "ILE " "HD12" 1 0 0 1 34.48 3690 30 + 3691 41 -4.173000 -36.270000 42.654000 30 " " I H 2 "ILE " "HD13" 1 0 0 1 34.48 3691 30 + 3692 25 -4.114000 -31.638000 39.619000 31 " " D H 2 "ASP " " N " 7 0 0 1 29.75 3692 31 + 3693 3 -4.043000 -30.371000 40.351000 31 " " D H 2 "ASP " " CA " 6 0 0 1 34.01 3693 31 + 3694 2 -4.987000 -29.237000 39.955000 31 " " D H 2 "ASP " " C " 6 0 0 1 31.1 3694 31 + 3695 15 -5.126000 -28.285000 40.718000 31 " " D H 2 "ASP " " O " 8 0 0 1 31.95 3695 31 + 3696 3 -2.617000 -29.822000 40.304000 31 " " D H 2 "ASP " " CB " 6 0 0 1 38.01 3696 31 + 3697 2 -1.687000 -30.520000 41.271000 31 " " D H 2 "ASP " " CG " 6 0 0 1 43.98 3697 31 + 3698 15 -2.142000 -31.385000 42.064000 31 " " D H 2 "ASP " " OD1" 8 0 0 1 44.9 3698 31 + 3699 18 -0.483000 -30.191000 41.230000 31 " " D H 2 "ASP " " OD2" 8 -1 0 1 46.95 3699 31 + 3700 43 -3.394000 -31.802000 38.930000 31 " " D H 2 "ASP " " H " 1 0 0 1 29.75 3700 31 + 3701 41 -4.254000 -30.602000 41.395000 31 " " D H 2 "ASP " " HA " 1 0 0 1 34.01 3701 31 + 3702 41 -2.633000 -28.754000 40.523000 31 " " D H 2 "ASP " " HB3" 1 0 0 1 38.01 3702 31 + 3703 41 -2.225000 -29.918000 39.291000 31 " " D H 2 "ASP " " HB2" 1 0 0 1 38.01 3703 31 + 3704 25 -5.593000 -29.288000 38.769000 32 " " E H 2 "GLU " " N " 7 0 0 1 28.48 3704 32 + 3705 3 -6.494000 -28.205000 38.351000 32 " " E H 2 "GLU " " CA " 6 0 0 1 24.01 3705 32 + 3706 2 -7.878000 -28.706000 37.917000 32 " " E H 2 "GLU " " C " 6 0 0 1 23.89 3706 32 + 3707 15 -8.009000 -29.807000 37.383000 32 " " E H 2 "GLU " " O " 8 0 0 1 22.9 3707 32 + 3708 3 -5.906000 -27.344000 37.212000 32 " " E H 2 "GLU " " CB " 6 0 0 1 29.65 3708 32 + 3709 3 -4.470000 -26.830000 37.399000 32 " " E H 2 "GLU " " CG " 6 0 0 1 35.58 3709 32 + 3710 2 -4.278000 -25.924000 38.614000 32 " " E H 2 "GLU " " CD " 6 0 0 1 39.8 3710 32 + 3711 15 -5.200000 -25.149000 38.980000 32 " " E H 2 "GLU " " OE1" 8 0 0 1 37.47 3711 32 + 3712 18 -3.174000 -25.989000 39.197000 32 " " E H 2 "GLU " " OE2" 8 -1 0 1 41.79 3712 32 + 3713 43 -5.434000 -30.073000 38.154000 32 " " E H 2 "GLU " " H " 1 0 0 1 28.48 3713 32 + 3714 41 -6.639000 -27.552000 39.211000 32 " " E H 2 "GLU " " HA " 1 0 0 1 24.01 3714 32 + 3715 41 -6.568000 -26.499000 37.023000 32 " " E H 2 "GLU " " HB3" 1 0 0 1 29.65 3715 32 + 3716 41 -5.970000 -27.897000 36.275000 32 " " E H 2 "GLU " " HB2" 1 0 0 1 29.65 3716 32 + 3717 41 -4.156000 -26.300000 36.500000 32 " " E H 2 "GLU " " HG3" 1 0 0 1 35.58 3717 32 + 3718 41 -3.789000 -27.678000 37.470000 32 " " E H 2 "GLU " " HG2" 1 0 0 1 35.58 3718 32 + 3719 25 -8.885000 -27.858000 38.126000 33 " " A H 2 "ALA " " N " 7 0 0 1 20.1 3719 33 + 3720 3 -10.261000 -28.149000 37.753000 33 " " A H 2 "ALA " " CA " 6 0 0 1 22.19 3720 33 + 3721 2 -10.429000 -28.021000 36.252000 33 " " A H 2 "ALA " " C " 6 0 0 1 24.23 3721 33 + 3722 15 -9.756000 -27.210000 35.597000 33 " " A H 2 "ALA " " O " 8 0 0 1 22.63 3722 33 + 3723 3 -11.210000 -27.186000 38.455000 33 " " A H 2 "ALA " " CB " 6 0 0 1 23.21 3723 33 + 3724 43 -8.710000 -26.964000 38.563000 33 " " A H 2 "ALA " " H " 1 0 0 1 20.1 3724 33 + 3725 41 -10.503000 -29.169000 38.053000 33 " " A H 2 "ALA " " HA " 1 0 0 1 22.19 3725 33 + 3726 41 -12.237000 -27.413000 38.168000 33 " " A H 2 "ALA " " HB1" 1 0 0 1 23.21 3726 33 + 3727 41 -11.103000 -27.292000 39.535000 33 " " A H 2 "ALA " " HB2" 1 0 0 1 23.21 3727 33 + 3728 41 -10.970000 -26.163000 38.165000 33 " " A H 2 "ALA " " HB3" 1 0 0 1 23.21 3728 33 + 3729 25 -11.352000 -28.805000 35.714000 34 " " L H 2 "LEU " " N " 7 0 2 1 21.63 3729 34 + 3730 3 -11.603000 -28.812000 34.294000 34 " " L H 2 "LEU " " CA " 6 0 2 1 20.02 3730 34 + 3731 2 -13.089000 -28.590000 34.086000 34 " " L H 2 "LEU " " C " 6 0 2 1 21.65 3731 34 + 3732 15 -13.933000 -29.251000 34.719000 34 " " L H 2 "LEU " " O " 8 0 2 1 21.46 3732 34 + 3733 3 -11.158000 -30.140000 33.669000 34 " " L H 2 "LEU " " CB " 6 0 2 1 24.84 3733 34 + 3734 3 -9.694000 -30.378000 33.278000 34 " " L H 2 "LEU " " CG " 6 0 2 1 28.07 3734 34 + 3735 3 -9.525000 -31.835000 32.852000 34 " " L H 2 "LEU " " CD1" 6 0 2 1 31.59 3735 34 + 3736 3 -9.204000 -29.446000 32.147000 34 " " L H 2 "LEU " " CD2" 6 0 2 1 29.41 3736 34 + 3737 43 -11.900000 -29.417000 36.302000 34 " " L H 2 "LEU " " H " 1 0 2 1 21.63 3737 34 + 3738 41 -11.051000 -27.995000 33.829000 34 " " L H 2 "LEU " " HA " 1 0 2 1 20.02 3738 34 + 3739 41 -11.792000 -30.354000 32.808000 34 " " L H 2 "LEU " " HB3" 1 0 2 1 24.84 3739 34 + 3740 41 -11.489000 -30.958000 34.308000 34 " " L H 2 "LEU " " HB2" 1 0 2 1 24.84 3740 34 + 3741 41 -9.073000 -30.205000 34.157000 34 " " L H 2 "LEU " " HG " 1 0 2 1 28.07 3741 34 + 3742 41 -8.487000 -32.014000 32.572000 34 " " L H 2 "LEU " "HD11" 1 0 2 1 31.59 3742 34 + 3743 41 -9.796000 -32.490000 33.680000 34 " " L H 2 "LEU " "HD12" 1 0 2 1 31.59 3743 34 + 3744 41 -10.172000 -32.042000 31.999000 34 " " L H 2 "LEU " "HD13" 1 0 2 1 31.59 3744 34 + 3745 41 -8.161000 -29.667000 31.919000 34 " " L H 2 "LEU " "HD21" 1 0 2 1 29.41 3745 34 + 3746 41 -9.811000 -29.605000 31.256000 34 " " L H 2 "LEU " "HD22" 1 0 2 1 29.41 3746 34 + 3747 41 -9.293000 -28.408000 32.467000 34 " " L H 2 "LEU " "HD23" 1 0 2 1 29.41 3747 34 + 3748 25 -13.397000 -27.648000 33.213000 35 " " H H 2 "HIS " " N " 7 0 2 1 17.76 3748 35 + 3749 3 -14.774000 -27.235000 32.957000 35 " " H H 2 "HIS " " CA " 6 0 2 1 20.76 3749 35 + 3750 2 -15.159000 -27.631000 31.545000 35 " " H H 2 "HIS " " C " 6 0 2 1 21.08 3750 35 + 3751 15 -14.297000 -27.823000 30.684000 35 " " H H 2 "HIS " " O " 8 0 2 1 21.78 3751 35 + 3752 3 -14.911000 -25.719000 33.076000 35 " " H H 2 "HIS " " CB " 6 0 2 1 21.39 3752 35 + 3753 2 -14.494000 -25.168000 34.403000 35 " " H H 2 "HIS " " CG " 6 0 2 1 22.49 3753 35 + 3754 25 -15.376000 -24.530000 35.245000 35 " " H H 2 "HIS " " ND1" 7 0 2 1 21.34 3754 35 + 3755 2 -13.289000 -25.132000 35.020000 35 " " H H 2 "HIS " " CD2" 6 0 2 1 23.84 3755 35 + 3756 2 -14.739000 -24.130000 36.330000 35 " " H H 2 "HIS " " CE1" 6 0 2 1 21.98 3756 35 + 3757 25 -13.469000 -24.487000 36.221000 35 " " H H 2 "HIS " " NE2" 7 0 2 1 23.05 3757 35 + 3758 43 -12.667000 -27.184000 32.693000 35 " " H H 2 "HIS " " H " 1 0 2 1 17.76 3758 35 + 3759 41 -15.441000 -27.721000 33.669000 35 " " H H 2 "HIS " " HA " 1 0 2 1 20.76 3759 35 + 3760 41 -15.943000 -25.433000 32.874000 35 " " H H 2 "HIS " " HB3" 1 0 2 1 21.39 3760 35 + 3761 41 -14.330000 -25.241000 32.288000 35 " " H H 2 "HIS " " HB2" 1 0 2 1 21.39 3761 35 + 3762 41 -12.425000 -25.569000 34.542000 35 " " H H 2 "HIS " " HD2" 1 0 2 1 23.84 3762 35 + 3763 41 -15.274000 -23.607000 37.109000 35 " " H H 2 "HIS " " HE1" 1 0 2 1 21.98 3763 35 + 3764 43 -12.687000 -24.359000 36.848000 35 " " H H 2 "HIS " " HE2" 1 0 2 1 23.05 3764 35 + 3765 25 -16.453000 -27.770000 31.314000 36 " " W H 2 "TRP " " N " 7 0 2 1 19.11 3765 36 + 3766 3 -16.956000 -28.055000 29.988000 36 " " W H 2 "TRP " " CA " 6 0 2 1 21.7 3766 36 + 3767 2 -17.863000 -26.919000 29.570000 36 " " W H 2 "TRP " " C " 6 0 2 1 22.82 3767 36 + 3768 15 -18.667000 -26.417000 30.375000 36 " " W H 2 "TRP " " O " 8 0 2 1 19.96 3768 36 + 3769 3 -17.691000 -29.403000 29.963000 36 " " W H 2 "TRP " " CB " 6 0 2 1 19.39 3769 36 + 3770 2 -16.756000 -30.566000 30.231000 36 " " W H 2 "TRP " " CG " 6 0 2 1 21.19 3770 36 + 3771 2 -16.420000 -31.098000 31.443000 36 " " W H 2 "TRP " " CD1" 6 0 2 1 22.06 3771 36 + 3772 2 -16.042000 -31.316000 29.245000 36 " " W H 2 "TRP " " CD2" 6 0 2 1 22.41 3772 36 + 3773 25 -15.532000 -32.139000 31.270000 36 " " W H 2 "TRP " " NE1" 7 0 2 1 19.56 3773 36 + 3774 2 -15.291000 -32.295000 29.928000 36 " " W H 2 "TRP " " CE2" 6 0 2 1 22.33 3774 36 + 3775 2 -15.966000 -31.254000 27.838000 36 " " W H 2 "TRP " " CE3" 6 0 2 1 19.86 3775 36 + 3776 2 -14.473000 -33.214000 29.258000 36 " " W H 2 "TRP " " CZ2" 6 0 2 1 20.64 3776 36 + 3777 2 -15.154000 -32.178000 27.173000 36 " " W H 2 "TRP " " CZ3" 6 0 2 1 19.96 3777 36 + 3778 2 -14.423000 -33.138000 27.887000 36 " " W H 2 "TRP " " CH2" 6 0 2 1 21.06 3778 36 + 3779 43 -17.114000 -27.677000 32.072000 36 " " W H 2 "TRP " " H " 1 0 2 1 19.11 3779 36 + 3780 41 -16.114000 -28.103000 29.297000 36 " " W H 2 "TRP " " HA " 1 0 2 1 21.7 3780 36 + 3781 41 -18.168000 -29.538000 28.992000 36 " " W H 2 "TRP " " HB3" 1 0 2 1 19.39 3781 36 + 3782 41 -18.485000 -29.397000 30.710000 36 " " W H 2 "TRP " " HB2" 1 0 2 1 19.39 3782 36 + 3783 41 -16.844000 -30.690000 32.348000 36 " " W H 2 "TRP " " HD1" 1 0 2 1 22.06 3783 36 + 3784 43 -15.178000 -32.639000 32.073000 36 " " W H 2 "TRP " " HE1" 1 0 2 1 19.56 3784 36 + 3785 41 -16.527000 -30.505000 27.299000 36 " " W H 2 "TRP " " HE3" 1 0 2 1 19.86 3785 36 + 3786 41 -13.911000 -33.946000 29.819000 36 " " W H 2 "TRP " " HZ2" 1 0 2 1 20.64 3786 36 + 3787 41 -15.084000 -32.158000 26.095000 36 " " W H 2 "TRP " " HZ3" 1 0 2 1 19.96 3787 36 + 3788 41 -13.808000 -33.830000 27.330000 36 " " W H 2 "TRP " " HH2" 1 0 2 1 21.06 3788 36 + 3789 25 -17.714000 -26.512000 28.313000 37 " " V H 2 "VAL " " N " 7 0 2 1 22.5 3789 37 + 3790 3 -18.471000 -25.398000 27.761000 37 " " V H 2 "VAL " " CA " 6 0 2 1 19.02 3790 37 + 3791 2 -19.023000 -25.800000 26.390000 37 " " V H 2 "VAL " " C " 6 0 2 1 21.22 3791 37 + 3792 15 -18.300000 -26.374000 25.559000 37 " " V H 2 "VAL " " O " 8 0 2 1 22.83 3792 37 + 3793 3 -17.573000 -24.127000 27.609000 37 " " V H 2 "VAL " " CB " 6 0 2 1 23.81 3793 37 + 3794 3 -18.368000 -22.963000 26.984000 37 " " V H 2 "VAL " " CG1" 6 0 2 1 23.15 3794 37 + 3795 3 -16.975000 -23.706000 28.966000 37 " " V H 2 "VAL " " CG2" 6 0 2 1 23.29 3795 37 + 3796 43 -17.057000 -26.980000 27.705000 37 " " V H 2 "VAL " " H " 1 0 2 1 22.5 3796 37 + 3797 41 -19.303000 -25.168000 28.427000 37 " " V H 2 "VAL " " HA " 1 0 2 1 19.02 3797 37 + 3798 41 -16.750000 -24.373000 26.938000 37 " " V H 2 "VAL " " HB " 1 0 2 1 23.81 3798 37 + 3799 41 -17.721000 -22.091000 26.889000 37 " " V H 2 "VAL " "HG11" 1 0 2 1 23.15 3799 37 + 3800 41 -18.729000 -23.257000 25.998000 37 " " V H 2 "VAL " "HG12" 1 0 2 1 23.15 3800 37 + 3801 41 -19.217000 -22.718000 27.623000 37 " " V H 2 "VAL " "HG13" 1 0 2 1 23.15 3801 37 + 3802 41 -16.355000 -22.820000 28.831000 37 " " V H 2 "VAL " "HG21" 1 0 2 1 23.29 3802 37 + 3803 41 -17.781000 -23.482000 29.665000 37 " " V H 2 "VAL " "HG22" 1 0 2 1 23.29 3803 37 + 3804 41 -16.366000 -24.518000 29.363000 37 " " V H 2 "VAL " "HG23" 1 0 2 1 23.29 3804 37 + 3805 25 -20.295000 -25.490000 26.164000 38 " " K H 2 "LYS " " N " 7 0 2 1 21.84 3805 38 + 3806 3 -20.962000 -25.728000 24.873000 38 " " K H 2 "LYS " " CA " 6 0 2 1 22.16 3806 38 + 3807 2 -20.936000 -24.457000 24.020000 38 " " K H 2 "LYS " " C " 6 0 2 1 23.99 3807 38 + 3808 15 -21.164000 -23.364000 24.533000 38 " " K H 2 "LYS " " O " 8 0 2 1 24.5 3808 38 + 3809 3 -22.403000 -26.179000 25.131000 38 " " K H 2 "LYS " " CB " 6 0 2 1 18.75 3809 38 + 3810 3 -23.268000 -26.407000 23.898000 38 " " K H 2 "LYS " " CG " 6 0 2 1 19.44 3810 38 + 3811 3 -24.679000 -26.783000 24.294000 38 " " K H 2 "LYS " " CD " 6 0 2 1 20.64 3811 38 + 3812 3 -25.568000 -26.920000 23.070000 38 " " K H 2 "LYS " " CE " 6 0 2 1 22.83 3812 38 + 3813 32 -26.953000 -27.328000 23.469000 38 " " K H 2 "LYS " " NZ " 7 1 2 1 20.46 3813 38 + 3814 43 -20.850000 -25.071000 26.896000 38 " " K H 2 "LYS " " H " 1 0 2 1 21.84 3814 38 + 3815 41 -20.433000 -26.520000 24.343000 38 " " K H 2 "LYS " " HA " 1 0 2 1 22.16 3815 38 + 3816 41 -22.893000 -25.458000 25.786000 38 " " K H 2 "LYS " " HB3" 1 0 2 1 18.75 3816 38 + 3817 41 -22.393000 -27.086000 25.736000 38 " " K H 2 "LYS " " HB2" 1 0 2 1 18.75 3817 38 + 3818 41 -22.836000 -27.205000 23.294000 38 " " K H 2 "LYS " " HG3" 1 0 2 1 19.44 3818 38 + 3819 41 -23.290000 -25.498000 23.297000 38 " " K H 2 "LYS " " HG2" 1 0 2 1 19.44 3819 38 + 3820 41 -25.087000 -26.018000 24.955000 38 " " K H 2 "LYS " " HD3" 1 0 2 1 20.64 3820 38 + 3821 41 -24.664000 -27.727000 24.839000 38 " " K H 2 "LYS " " HD2" 1 0 2 1 20.64 3821 38 + 3822 41 -25.148000 -27.669000 22.398000 38 " " K H 2 "LYS " " HE3" 1 0 2 1 22.83 3822 38 + 3823 41 -25.608000 -25.967000 22.542000 38 " " K H 2 "LYS " " HE2" 1 0 2 1 22.83 3823 38 + 3824 44 -27.411000 -27.774000 22.687000 38 " " K H 2 "LYS " " HZ1" 1 0 2 1 20.46 3824 38 + 3825 44 -26.904000 -27.975000 24.243000 38 " " K H 2 "LYS " " HZ2" 1 0 2 1 20.46 3825 38 + 3826 44 -27.479000 -26.511000 23.746000 38 " " K H 2 "LYS " " HZ3" 1 0 2 1 20.46 3826 38 + 3827 25 -20.648000 -24.601000 22.728000 39 " " Q H 2 "GLN " " N " 7 0 2 1 23.67 3827 39 + 3828 3 -20.812000 -23.498000 21.779000 39 " " Q H 2 "GLN " " CA " 6 0 2 1 22.5 3828 39 + 3829 2 -21.688000 -23.886000 20.596000 39 " " Q H 2 "GLN " " C " 6 0 2 1 25.23 3829 39 + 3830 15 -21.338000 -24.769000 19.823000 39 " " Q H 2 "GLN " " O " 8 0 2 1 21.49 3830 39 + 3831 3 -19.463000 -22.981000 21.261000 39 " " Q H 2 "GLN " " CB " 6 0 2 1 21.15 3831 39 + 3832 3 -19.605000 -21.701000 20.409000 39 " " Q H 2 "GLN " " CG " 6 0 2 1 23.31 3832 39 + 3833 2 -18.304000 -20.929000 20.252000 39 " " Q H 2 "GLN " " CD " 6 0 2 1 25.87 3833 39 + 3834 15 -17.251000 -21.520000 20.039000 39 " " Q H 2 "GLN " " OE1" 8 0 2 1 24.33 3834 39 + 3835 25 -18.380000 -19.596000 20.342000 39 " " Q H 2 "GLN " " NE2" 7 0 2 1 26.12 3835 39 + 3836 43 -20.308000 -25.487000 22.382000 39 " " Q H 2 "GLN " " H " 1 0 2 1 23.67 3836 39 + 3837 41 -21.304000 -22.678000 22.303000 39 " " Q H 2 "GLN " " HA " 1 0 2 1 22.5 3837 39 + 3838 41 -18.980000 -23.759000 20.669000 39 " " Q H 2 "GLN " " HB3" 1 0 2 1 21.15 3838 39 + 3839 41 -18.803000 -22.783000 22.105000 39 " " Q H 2 "GLN " " HB2" 1 0 2 1 21.15 3839 39 + 3840 41 -20.359000 -21.052000 20.854000 39 " " Q H 2 "GLN " " HG3" 1 0 2 1 23.31 3840 39 + 3841 41 -19.991000 -21.963000 19.424000 39 " " Q H 2 "GLN " " HG2" 1 0 2 1 23.31 3841 39 + 3842 43 -17.546000 -19.035000 20.245000 39 " " Q H 2 "GLN " "HE22" 1 0 2 1 26.12 3842 39 + 3843 43 -19.272000 -19.151000 20.507000 39 " " Q H 2 "GLN " "HE21" 1 0 2 1 26.12 3843 39 + 3844 25 -22.822000 -23.217000 20.454000 40 " " S H 2 "SER " " N " 7 0 0 1 28.75 3844 40 + 3845 3 -23.620000 -23.352000 19.242000 40 " " S H 2 "SER " " CA " 6 0 0 1 36.51 3845 40 + 3846 2 -23.301000 -22.150000 18.352000 40 " " S H 2 "SER " " C " 6 0 0 1 40.68 3846 40 + 3847 15 -22.141000 -21.798000 18.194000 40 " " S H 2 "SER " " O " 8 0 0 1 43.5 3847 40 + 3848 3 -25.108000 -23.457000 19.579000 40 " " S H 2 "SER " " CB " 6 0 0 1 37.59 3848 40 + 3849 16 -25.458000 -22.574000 20.628000 40 " " S H 2 "SER " " OG " 8 0 0 1 38.73 3849 40 + 3850 43 -23.143000 -22.605000 21.190000 40 " " S H 2 "SER " " H " 1 0 0 1 28.75 3850 40 + 3851 41 -23.315000 -24.261000 18.723000 40 " " S H 2 "SER " " HA " 1 0 0 1 36.51 3851 40 + 3852 41 -25.342000 -24.480000 19.873000 40 " " S H 2 "SER " " HB3" 1 0 0 1 37.59 3852 40 + 3853 41 -25.698000 -23.221000 18.694000 40 " " S H 2 "SER " " HB2" 1 0 0 1 37.59 3853 40 + 3854 42 -26.088000 -23.003000 21.211000 40 " " S H 2 "SER " " HG " 1 0 0 1 38.73 3854 40 + 3855 25 -24.325000 -21.542000 17.761000 41 " " H H 2 "HIS " " N " 7 0 0 1 51.66 3855 41 + 3856 3 -24.194000 -20.231000 17.129000 41 " " H H 2 "HIS " " CA " 6 0 0 1 54.04 3856 41 + 3857 2 -25.268000 -19.280000 17.678000 41 " " H H 2 "HIS " " C " 6 0 0 1 52.88 3857 41 + 3858 15 -25.048000 -18.069000 17.766000 41 " " H H 2 "HIS " " O " 8 0 0 1 55.37 3858 41 + 3859 3 -24.275000 -20.345000 15.602000 41 " " H H 2 "HIS " " CB " 6 0 0 1 54.76 3859 41 + 3860 2 -23.897000 -19.086000 14.880000 41 " " H H 2 "HIS " " CG " 6 0 0 1 59.96 3860 41 + 3861 25 -24.803000 -18.081000 14.606000 41 " " H H 2 "HIS " " ND1" 7 0 0 1 62.25 3861 41 + 3862 2 -22.710000 -18.669000 14.375000 41 " " H H 2 "HIS " " CD2" 6 0 0 1 59.63 3862 41 + 3863 2 -24.190000 -17.100000 13.966000 41 " " H H 2 "HIS " " CE1" 6 0 0 1 61.46 3863 41 + 3864 25 -22.920000 -17.433000 13.811000 41 " " H H 2 "HIS " " NE2" 7 0 0 1 60.65 3864 41 + 3865 43 -25.232000 -21.987000 17.739000 41 " " H H 2 "HIS " " H " 1 0 0 1 51.66 3865 41 + 3866 41 -23.216000 -19.825000 17.388000 41 " " H H 2 "HIS " " HA " 1 0 0 1 54.04 3866 41 + 3867 41 -25.285000 -20.637000 15.314000 41 " " H H 2 "HIS " " HB3" 1 0 0 1 54.76 3867 41 + 3868 41 -23.635000 -21.161000 15.266000 41 " " H H 2 "HIS " " HB2" 1 0 0 1 54.76 3868 41 + 3869 43 -25.766000 -18.177000 14.894000 41 " " H H 2 "HIS " " HD1" 1 0 0 1 62.25 3869 41 + 3870 41 -21.834000 -19.294000 14.468000 41 " " H H 2 "HIS " " HD2" 1 0 0 1 59.63 3870 41 + 3871 41 -24.742000 -16.220000 13.670000 41 " " H H 2 "HIS " " HE1" 1 0 0 1 61.46 3871 41 + 3872 25 -26.406000 -19.852000 18.072000 42 " " A H 2 "ALA " " N " 7 0 0 1 51.08 3872 42 + 3873 3 -27.580000 -19.093000 18.528000 42 " " A H 2 "ALA " " CA " 6 0 0 1 53.73 3873 42 + 3874 2 -27.603000 -18.803000 20.038000 42 " " A H 2 "ALA " " C " 6 0 0 1 53.46 3874 42 + 3875 15 -28.266000 -17.858000 20.485000 42 " " A H 2 "ALA " " O " 8 0 0 1 51.69 3875 42 + 3876 3 -28.877000 -19.805000 18.101000 42 " " A H 2 "ALA " " CB " 6 0 0 1 53.61 3876 42 + 3877 43 -26.494000 -20.858000 18.067000 42 " " A H 2 "ALA " " H " 1 0 0 1 51.08 3877 42 + 3878 41 -27.559000 -18.131000 18.017000 42 " " A H 2 "ALA " " HA " 1 0 0 1 53.73 3878 42 + 3879 41 -29.737000 -19.231000 18.446000 42 " " A H 2 "ALA " " HB1" 1 0 0 1 53.61 3879 42 + 3880 41 -28.907000 -19.886000 17.014000 42 " " A H 2 "ALA " " HB2" 1 0 0 1 53.61 3880 42 + 3881 41 -28.906000 -20.802000 18.540000 42 " " A H 2 "ALA " " HB3" 1 0 0 1 53.61 3881 42 + 3882 25 -26.894000 -19.622000 20.814000 43 " " E H 2 "GLU " " N " 7 0 0 1 52.12 3882 43 + 3883 3 -26.806000 -19.445000 22.272000 43 " " E H 2 "GLU " " CA " 6 0 0 1 53.03 3883 43 + 3884 2 -25.335000 -19.361000 22.714000 43 " " E H 2 "GLU " " C " 6 0 0 1 47.57 3884 43 + 3885 15 -24.986000 -19.772000 23.829000 43 " " E H 2 "GLU " " O " 8 0 0 1 46.69 3885 43 + 3886 3 -27.536000 -20.604000 22.975000 43 " " E H 2 "GLU " " CB " 6 0 0 1 58.43 3886 43 + 3887 3 -27.830000 -20.397000 24.467000 43 " " E H 2 "GLU " " CG " 6 0 0 1 65.5 3887 43 + 3888 2 -28.877000 -19.326000 24.746000 43 " " E H 2 "GLU " " CD " 6 0 0 1 69.94 3888 43 + 3889 15 -29.777000 -19.119000 23.903000 43 " " E H 2 "GLU " " OE1" 8 0 0 1 72.85 3889 43 + 3890 18 -28.802000 -18.695000 25.821000 43 " " E H 2 "GLU " " OE2" 8 -1 0 1 71.55 3890 43 + 3891 43 -26.393000 -20.397000 20.405000 43 " " E H 2 "GLU " " H " 1 0 0 1 52.12 3891 43 + 3892 41 -27.302000 -18.511000 22.538000 43 " " E H 2 "GLU " " HA " 1 0 0 1 53.03 3892 43 + 3893 41 -26.963000 -21.522000 22.845000 43 " " E H 2 "GLU " " HB3" 1 0 0 1 58.43 3893 43 + 3894 41 -28.468000 -20.813000 22.450000 43 " " E H 2 "GLU " " HB2" 1 0 0 1 58.43 3894 43 + 3895 41 -26.906000 -20.143000 24.986000 43 " " E H 2 "GLU " " HG3" 1 0 0 1 65.5 3895 43 + 3896 41 -28.153000 -21.341000 24.906000 43 " " E H 2 "GLU " " HG2" 1 0 0 1 65.5 3896 43 + 3897 25 -24.508000 -18.750000 21.857000 44 " " S H 2 "SER " " N " 7 0 0 1 40.8 3897 44 + 3898 3 -23.065000 -19.051000 21.739000 44 " " S H 2 "SER " " CA " 6 0 0 1 37.61 3898 44 + 3899 2 -22.387000 -19.875000 22.872000 44 " " S H 2 "SER " " C " 6 0 0 1 36.04 3899 44 + 3900 15 -22.470000 -21.097000 22.795000 44 " " S H 2 "SER " " O " 8 0 0 1 41.23 3900 44 + 3901 3 -22.237000 -17.881000 21.183000 44 " " S H 2 "SER " " CB " 6 0 0 1 40.77 3901 44 + 3902 16 -21.425000 -18.311000 20.079000 44 " " S H 2 "SER " " OG " 8 0 0 1 37.35 3902 44 + 3903 43 -24.861000 -18.034000 21.238000 44 " " S H 2 "SER " " H " 1 0 0 1 40.8 3903 44 + 3904 41 -23.048000 -19.755000 20.907000 44 " " S H 2 "SER " " HA " 1 0 0 1 37.61 3904 44 + 3905 41 -21.597000 -17.483000 21.970000 44 " " S H 2 "SER " " HB3" 1 0 0 1 40.77 3905 44 + 3906 41 -22.907000 -17.087000 20.853000 44 " " S H 2 "SER " " HB2" 1 0 0 1 40.77 3906 44 + 3907 42 -21.988000 -18.651000 19.380000 44 " " S H 2 "SER " " HG " 1 0 0 1 37.35 3907 44 + 3908 25 -21.768000 -19.276000 23.904000 45 " " L H 2 "LEU " " N " 7 0 2 1 31.43 3908 45 + 3909 3 -21.083000 -20.091000 24.943000 45 " " L H 2 "LEU " " CA " 6 0 2 1 22.59 3909 45 + 3910 2 -21.930000 -20.341000 26.209000 45 " " L H 2 "LEU " " C " 6 0 2 1 29.43 3910 45 + 3911 15 -22.508000 -19.406000 26.771000 45 " " L H 2 "LEU " " O " 8 0 2 1 25.41 3911 45 + 3912 3 -19.725000 -19.491000 25.347000 45 " " L H 2 "LEU " " CB " 6 0 2 1 23.02 3912 45 + 3913 3 -18.652000 -19.313000 24.268000 45 " " L H 2 "LEU " " CG " 6 0 2 1 25.18 3913 45 + 3914 3 -17.752000 -18.172000 24.662000 45 " " L H 2 "LEU " " CD1" 6 0 2 1 24.8 3914 45 + 3915 3 -17.839000 -20.579000 24.032000 45 " " L H 2 "LEU " " CD2" 6 0 2 1 26.75 3915 45 + 3916 43 -21.767000 -18.269000 23.976000 45 " " L H 2 "LEU " " H " 1 0 2 1 31.43 3916 45 + 3917 41 -20.880000 -21.066000 24.499000 45 " " L H 2 "LEU " " HA " 1 0 2 1 22.59 3917 45 + 3918 41 -19.309000 -20.072000 26.170000 45 " " L H 2 "LEU " " HB3" 1 0 2 1 23.02 3918 45 + 3919 41 -19.892000 -18.536000 25.845000 45 " " L H 2 "LEU " " HB2" 1 0 2 1 23.02 3919 45 + 3920 41 -19.149000 -19.048000 23.334000 45 " " L H 2 "LEU " " HG " 1 0 2 1 25.18 3920 45 + 3921 41 -16.983000 -18.035000 23.901000 45 " " L H 2 "LEU " "HD11" 1 0 2 1 24.8 3921 45 + 3922 41 -18.340000 -17.259000 24.752000 45 " " L H 2 "LEU " "HD12" 1 0 2 1 24.8 3922 45 + 3923 41 -17.280000 -18.395000 25.619000 45 " " L H 2 "LEU " "HD13" 1 0 2 1 24.8 3923 45 + 3924 41 -17.094000 -20.394000 23.258000 45 " " L H 2 "LEU " "HD21" 1 0 2 1 26.75 3924 45 + 3925 41 -17.338000 -20.867000 24.956000 45 " " L H 2 "LEU " "HD22" 1 0 2 1 26.75 3925 45 + 3926 41 -18.502000 -21.383000 23.713000 45 " " L H 2 "LEU " "HD23" 1 0 2 1 26.75 3926 45 + 3927 25 -21.983000 -21.599000 26.653000 46 " " E H 2 "GLU " " N " 7 0 2 1 24.66 3927 46 + 3928 3 -22.742000 -21.991000 27.844000 46 " " E H 2 "GLU " " CA " 6 0 2 1 25.99 3928 46 + 3929 2 -21.907000 -22.938000 28.691000 46 " " E H 2 "GLU " " C " 6 0 2 1 23.4 3929 46 + 3930 15 -21.367000 -23.921000 28.190000 46 " " E H 2 "GLU " " O " 8 0 2 1 23.36 3930 46 + 3931 3 -24.029000 -22.729000 27.472000 46 " " E H 2 "GLU " " CB " 6 0 2 1 27.2 3931 46 + 3932 3 -25.079000 -21.916000 26.751000 46 " " E H 2 "GLU " " CG " 6 0 2 1 29.52 3932 46 + 3933 2 -26.330000 -22.748000 26.502000 46 " " E H 2 "GLU " " CD " 6 0 2 1 33.79 3933 46 + 3934 15 -26.271000 -23.682000 25.673000 46 " " E H 2 "GLU " " OE1" 8 0 2 1 35.7 3934 46 + 3935 18 -27.359000 -22.471000 27.147000 46 " " E H 2 "GLU " " OE2" 8 -1 2 1 36.34 3935 46 + 3936 43 -21.486000 -22.329000 26.163000 46 " " E H 2 "GLU " " H " 1 0 2 1 24.66 3936 46 + 3937 41 -22.988000 -21.103000 28.427000 46 " " E H 2 "GLU " " HA " 1 0 2 1 25.99 3937 46 + 3938 41 -24.466000 -23.165000 28.371000 46 " " E H 2 "GLU " " HB3" 1 0 2 1 27.2 3938 46 + 3939 41 -23.780000 -23.606000 26.874000 46 " " E H 2 "GLU " " HB2" 1 0 2 1 27.2 3939 46 + 3940 41 -24.678000 -21.569000 25.799000 46 " " E H 2 "GLU " " HG3" 1 0 2 1 29.52 3940 46 + 3941 41 -25.337000 -21.043000 27.351000 46 " " E H 2 "GLU " " HG2" 1 0 2 1 29.52 3941 46 + 3942 25 -21.817000 -22.642000 29.978000 47 " " W H 2 "TRP " " N " 7 0 2 1 21.55 3942 47 + 3943 3 -21.042000 -23.460000 30.903000 47 " " W H 2 "TRP " " CA " 6 0 2 1 21.58 3943 47 + 3944 2 -21.866000 -24.674000 31.304000 47 " " W H 2 "TRP " " C " 6 0 2 1 20.92 3944 47 + 3945 15 -23.015000 -24.542000 31.745000 47 " " W H 2 "TRP " " O " 8 0 2 1 21.53 3945 47 + 3946 3 -20.676000 -22.618000 32.125000 47 " " W H 2 "TRP " " CB " 6 0 2 1 22.42 3946 47 + 3947 2 -19.859000 -23.277000 33.180000 47 " " W H 2 "TRP " " CG " 6 0 2 1 20.79 3947 47 + 3948 2 -18.496000 -23.383000 33.218000 47 " " W H 2 "TRP " " CD1" 6 0 2 1 21.31 3948 47 + 3949 2 -20.344000 -23.867000 34.395000 47 " " W H 2 "TRP " " CD2" 6 0 2 1 19.26 3949 47 + 3950 25 -18.106000 -24.026000 34.373000 47 " " W H 2 "TRP " " NE1" 7 0 2 1 19.27 3950 47 + 3951 2 -19.218000 -24.321000 35.117000 47 " " W H 2 "TRP " " CE2" 6 0 2 1 19.8 3951 47 + 3952 2 -21.629000 -24.071000 34.935000 47 " " W H 2 "TRP " " CE3" 6 0 2 1 19.42 3952 47 + 3953 2 -19.326000 -24.980000 36.360000 47 " " W H 2 "TRP " " CZ2" 6 0 2 1 19.38 3953 47 + 3954 2 -21.735000 -24.707000 36.187000 47 " " W H 2 "TRP " " CZ3" 6 0 2 1 21.05 3954 47 + 3955 2 -20.587000 -25.159000 36.875000 47 " " W H 2 "TRP " " CH2" 6 0 2 1 20.69 3955 47 + 3956 43 -22.293000 -21.830000 30.344000 47 " " W H 2 "TRP " " H " 1 0 2 1 21.55 3956 47 + 3957 41 -20.129000 -23.793000 30.410000 47 " " W H 2 "TRP " " HA " 1 0 2 1 21.58 3957 47 + 3958 41 -21.587000 -22.221000 32.573000 47 " " W H 2 "TRP " " HB3" 1 0 2 1 22.42 3958 47 + 3959 41 -20.171000 -21.710000 31.796000 47 " " W H 2 "TRP " " HB2" 1 0 2 1 22.42 3959 47 + 3960 41 -17.901000 -22.987000 32.409000 47 " " W H 2 "TRP " " HD1" 1 0 2 1 21.31 3960 47 + 3961 43 -17.127000 -24.203000 34.546000 47 " " W H 2 "TRP " " HE1" 1 0 2 1 19.27 3961 47 + 3962 41 -22.502000 -23.742000 34.391000 47 " " W H 2 "TRP " " HE3" 1 0 2 1 19.42 3962 47 + 3963 41 -18.437000 -25.322000 36.869000 47 " " W H 2 "TRP " " HZ2" 1 0 2 1 19.38 3963 47 + 3964 41 -22.706000 -24.856000 36.636000 47 " " W H 2 "TRP " " HZ3" 1 0 2 1 21.05 3964 47 + 3965 41 -20.717000 -25.655000 37.826000 47 " " W H 2 "TRP " " HH2" 1 0 2 1 20.69 3965 47 + 3966 25 -21.278000 -25.856000 31.124000 48 " " I H 2 "ILE " " N " 7 0 2 1 19.77 3966 48 + 3967 3 -21.951000 -27.124000 31.422000 48 " " I H 2 "ILE " " CA " 6 0 2 1 20.19 3967 48 + 3968 2 -21.694000 -27.565000 32.861000 48 " " I H 2 "ILE " " C " 6 0 2 1 19.05 3968 48 + 3969 15 -22.622000 -27.924000 33.593000 48 " " I H 2 "ILE " " O " 8 0 2 1 17.64 3969 48 + 3970 3 -21.499000 -28.233000 30.442000 48 " " I H 2 "ILE " " CB " 6 0 2 1 18.79 3970 48 + 3971 3 -21.943000 -27.909000 29.017000 48 " " I H 2 "ILE " " CG1" 6 0 2 1 22.69 3971 48 + 3972 3 -22.029000 -29.624000 30.879000 48 " " I H 2 "ILE " " CG2" 6 0 2 1 19.93 3972 48 + 3973 3 -21.297000 -28.839000 27.959000 48 " " I H 2 "ILE " " CD1" 6 0 2 1 20.78 3973 48 + 3974 43 -20.333000 -25.901000 30.770000 48 " " I H 2 "ILE " " H " 1 0 2 1 19.77 3974 48 + 3975 41 -23.024000 -26.977000 31.298000 48 " " I H 2 "ILE " " HA " 1 0 2 1 20.19 3975 48 + 3976 41 -20.410000 -28.269000 30.455000 48 " " I H 2 "ILE " " HB " 1 0 2 1 18.79 3976 48 + 3977 41 -21.696000 -26.873000 28.787000 48 " " I H 2 "ILE " "HG13" 1 0 2 1 22.69 3977 48 + 3978 41 -23.028000 -27.983000 28.950000 48 " " I H 2 "ILE " "HG12" 1 0 2 1 22.69 3978 48 + 3979 41 -21.694000 -30.380000 30.169000 48 " " I H 2 "ILE " "HG21" 1 0 2 1 19.93 3979 48 + 3980 41 -21.648000 -29.863000 31.872000 48 " " I H 2 "ILE " "HG22" 1 0 2 1 19.93 3980 48 + 3981 41 -23.119000 -29.607000 30.903000 48 " " I H 2 "ILE " "HG23" 1 0 2 1 19.93 3981 48 + 3982 41 -21.650000 -28.561000 26.966000 48 " " I H 2 "ILE " "HD11" 1 0 2 1 20.78 3982 48 + 3983 41 -20.212000 -28.738000 28.000000 48 " " I H 2 "ILE " "HD12" 1 0 2 1 20.78 3983 48 + 3984 41 -21.574000 -29.873000 28.166000 48 " " I H 2 "ILE " "HD13" 1 0 2 1 20.78 3984 48 + 3985 25 -20.426000 -27.545000 33.266000 49 " " G H 2 "GLY " " N " 7 0 2 1 18.56 3985 49 + 3986 3 -20.092000 -27.967000 34.618000 49 " " G H 2 "GLY " " CA " 6 0 2 1 20.16 3986 49 + 3987 2 -18.601000 -28.004000 34.820000 49 " " G H 2 "GLY " " C " 6 0 2 1 19.97 3987 49 + 3988 15 -17.836000 -27.668000 33.916000 49 " " G H 2 "GLY " " O " 8 0 2 1 21.94 3988 49 + 3989 43 -19.699000 -27.238000 32.636000 49 " " G H 2 "GLY " " H " 1 0 2 1 18.56 3989 49 + 3990 41 -20.508000 -28.958000 34.802000 49 " " G H 2 "GLY " " HA3" 1 0 2 1 20.16 3990 49 + 3991 41 -20.538000 -27.277000 35.334000 49 " " G H 2 "GLY " " HA2" 1 0 2 1 20.16 3991 49 + 3992 25 -18.199000 -28.423000 36.010000 50 " " V H 2 "VAL " " N " 7 0 2 1 20.68 3992 50 + 3993 3 -16.791000 -28.510000 36.371000 50 " " V H 2 "VAL " " CA " 6 0 2 1 18.31 3993 50 + 3994 2 -16.558000 -29.795000 37.147000 50 " " V H 2 "VAL " " C " 6 0 2 1 20.89 3994 50 + 3995 15 -17.423000 -30.241000 37.914000 50 " " V H 2 "VAL " " O " 8 0 2 1 19.71 3995 50 + 3996 3 -16.323000 -27.241000 37.186000 50 " " V H 2 "VAL " " CB " 6 0 2 1 17.33 3996 50 + 3997 3 -17.137000 -27.052000 38.476000 50 " " V H 2 "VAL " " CG1" 6 0 2 1 19.77 3997 50 + 3998 3 -14.812000 -27.288000 37.496000 50 " " V H 2 "VAL " " CG2" 6 0 2 1 17.94 3998 50 + 3999 43 -18.879000 -28.696000 36.705000 50 " " V H 2 "VAL " " H " 1 0 2 1 20.68 3999 50 + 4000 41 -16.207000 -28.558000 35.452000 50 " " V H 2 "VAL " " HA " 1 0 2 1 18.31 4000 50 + 4001 41 -16.500000 -26.367000 36.558000 50 " " V H 2 "VAL " " HB " 1 0 2 1 17.33 4001 50 + 4002 41 -16.781000 -26.168000 39.005000 50 " " V H 2 "VAL " "HG11" 1 0 2 1 19.77 4002 50 + 4003 41 -18.190000 -26.926000 38.226000 50 " " V H 2 "VAL " "HG12" 1 0 2 1 19.77 4003 50 + 4004 41 -17.018000 -27.928000 39.113000 50 " " V H 2 "VAL " "HG13" 1 0 2 1 19.77 4004 50 + 4005 41 -14.528000 -26.398000 38.058000 50 " " V H 2 "VAL " "HG21" 1 0 2 1 17.94 4005 50 + 4006 41 -14.589000 -28.176000 38.087000 50 " " V H 2 "VAL " "HG22" 1 0 2 1 17.94 4006 50 + 4007 41 -14.250000 -27.323000 36.563000 50 " " V H 2 "VAL " "HG23" 1 0 2 1 17.94 4007 50 + 4008 25 -15.403000 -30.405000 36.908000 51 " " I H 2 "ILE " " N " 7 0 2 1 19.14 4008 51 + 4009 3 -14.932000 -31.518000 37.724000 51 " " I H 2 "ILE " " CA " 6 0 2 1 21.36 4009 51 + 4010 2 -13.581000 -31.150000 38.338000 51 " " I H 2 "ILE " " C " 6 0 2 1 22.11 4010 51 + 4011 15 -12.730000 -30.538000 37.687000 51 " " I H 2 "ILE " " O " 8 0 2 1 19.67 4011 51 + 4012 3 -14.865000 -32.867000 36.925000 51 " " I H 2 "ILE " " CB " 6 0 2 1 21.45 4012 51 + 4013 3 -14.425000 -34.018000 37.836000 51 " " I H 2 "ILE " " CG1" 6 0 2 1 21.48 4013 51 + 4014 3 -13.958000 -32.737000 35.684000 51 " " I H 2 "ILE " " CG2" 6 0 2 1 22.62 4014 51 + 4015 3 -14.840000 -35.407000 37.359000 51 " " I H 2 "ILE " " CD1" 6 0 2 1 24.77 4015 51 + 4016 43 -14.821000 -30.101000 36.141000 51 " " I H 2 "ILE " " H " 1 0 2 1 19.14 4016 51 + 4017 41 -15.641000 -31.652000 38.541000 51 " " I H 2 "ILE " " HA " 1 0 2 1 21.36 4017 51 + 4018 41 -15.872000 -33.092000 36.574000 51 " " I H 2 "ILE " " HB " 1 0 2 1 21.45 4018 51 + 4019 41 -14.813000 -33.851000 38.841000 51 " " I H 2 "ILE " "HG13" 1 0 2 1 21.48 4019 51 + 4020 41 -13.342000 -33.987000 37.959000 51 " " I H 2 "ILE " "HG12" 1 0 2 1 21.48 4020 51 + 4021 41 -13.932000 -33.688000 35.151000 51 " " I H 2 "ILE " "HG21" 1 0 2 1 22.62 4021 51 + 4022 41 -14.351000 -31.963000 35.025000 51 " " I H 2 "ILE " "HG22" 1 0 2 1 22.62 4022 51 + 4023 41 -12.949000 -32.469000 35.997000 51 " " I H 2 "ILE " "HG23" 1 0 2 1 22.62 4023 51 + 4024 41 -14.485000 -36.156000 38.067000 51 " " I H 2 "ILE " "HD11" 1 0 2 1 24.77 4024 51 + 4025 41 -15.927000 -35.459000 37.291000 51 " " I H 2 "ILE " "HD12" 1 0 2 1 24.77 4025 51 + 4026 41 -14.405000 -35.600000 36.378000 51 " " I H 2 "ILE " "HD13" 1 0 2 1 24.77 4026 51 + 4027 25 -13.394000 -31.542000 39.592000 52 " " R H 2 "ARG " " N " 7 0 2 1 21.98 4027 52 + 4028 3 -12.159000 -31.275000 40.325000 52 " " R H 2 "ARG " " CA " 6 0 2 1 22.47 4028 52 + 4029 2 -11.464000 -32.601000 40.583000 52 " " R H 2 "ARG " " C " 6 0 2 1 21.86 4029 52 + 4030 15 -11.846000 -33.334000 41.499000 52 " " R H 2 "ARG " " O " 8 0 2 1 22.6 4030 52 + 4031 3 -12.470000 -30.502000 41.613000 52 " " R H 2 "ARG " " CB " 6 0 2 1 22.66 4031 52 + 4032 3 -13.117000 -29.150000 41.283000 52 " " R H 2 "ARG " " CG " 6 0 2 1 24.24 4032 52 + 4033 3 -13.426000 -28.251000 42.482000 52 " " R H 2 "ARG " " CD " 6 0 2 1 32.08 4033 52 + 4034 25 -14.435000 -27.249000 42.108000 52 " " R H 2 "ARG " " NE " 7 0 2 1 39.47 4034 52 + 4035 2 -14.202000 -26.131000 41.418000 52 " " R H 2 "ARG " " CZ " 6 0 2 1 43.48 4035 52 + 4036 25 -12.976000 -25.814000 41.008000 52 " " R H 2 "ARG " " NH1" 7 0 2 1 50.57 4036 52 + 4037 31 -15.204000 -25.312000 41.137000 52 " " R H 2 "ARG " " NH2" 7 1 2 1 43.07 4037 52 + 4038 43 -14.122000 -32.046000 40.077000 52 " " R H 2 "ARG " " H " 1 0 2 1 21.98 4038 52 + 4039 41 -11.511000 -30.660000 39.700000 52 " " R H 2 "ARG " " HA " 1 0 2 1 22.47 4039 52 + 4040 41 -11.547000 -30.337000 42.169000 52 " " R H 2 "ARG " " HB3" 1 0 2 1 22.66 4040 52 + 4041 41 -13.149000 -31.088000 42.233000 52 " " R H 2 "ARG " " HB2" 1 0 2 1 22.66 4041 52 + 4042 41 -14.031000 -29.318000 40.714000 52 " " R H 2 "ARG " " HG3" 1 0 2 1 24.24 4042 52 + 4043 41 -12.482000 -28.609000 40.582000 52 " " R H 2 "ARG " " HG2" 1 0 2 1 24.24 4043 52 + 4044 41 -12.514000 -27.746000 42.802000 52 " " R H 2 "ARG " " HD3" 1 0 2 1 32.08 4044 52 + 4045 41 -13.805000 -28.859000 43.303000 52 " " R H 2 "ARG " " HD2" 1 0 2 1 32.08 4045 52 + 4046 43 -15.371000 -27.464000 42.420000 52 " " R H 2 "ARG " " HE " 1 0 2 1 39.47 4046 52 + 4047 43 -12.822000 -24.963000 40.487000 52 " " R H 2 "ARG " "HH12" 1 0 2 1 50.57 4047 52 + 4048 43 -12.200000 -26.425000 41.218000 52 " " R H 2 "ARG " "HH11" 1 0 2 1 50.57 4048 52 + 4049 44 -15.032000 -24.465000 40.615000 52 " " R H 2 "ARG " "HH22" 1 0 2 1 43.07 4049 52 + 4050 44 -16.140000 -25.535000 41.445000 52 " " R H 2 "ARG " "HH21" 1 0 2 1 43.07 4050 52 + 4051 25 -10.464000 -32.936000 39.740000 53 " " P H 2 "PRO " " N " 7 0 0 1 23.48 4051 53 + 4052 3 -9.785000 -34.247000 39.808000 53 " " P H 2 "PRO " " CA " 6 0 0 1 24.26 4052 53 + 4053 2 -9.205000 -34.528000 41.188000 53 " " P H 2 "PRO " " C " 6 0 0 1 24.39 4053 53 + 4054 15 -9.184000 -35.684000 41.626000 53 " " P H 2 "PRO " " O " 8 0 0 1 22.75 4054 53 + 4055 3 -8.654000 -34.109000 38.782000 53 " " P H 2 "PRO " " CB " 6 0 0 1 22.43 4055 53 + 4056 3 -9.166000 -33.094000 37.803000 53 " " P H 2 "PRO " " CG " 6 0 0 1 24.19 4056 53 + 4057 3 -9.907000 -32.096000 38.661000 53 " " P H 2 "PRO " " CD " 6 0 0 1 22.85 4057 53 + 4058 41 -10.468000 -35.044000 39.514000 53 " " P H 2 "PRO " " HA " 1 0 0 1 24.26 4058 53 + 4059 41 -8.511000 -35.062000 38.272000 53 " " P H 2 "PRO " " HB3" 1 0 0 1 22.43 4059 53 + 4060 41 -7.765000 -33.717000 39.276000 53 " " P H 2 "PRO " " HB2" 1 0 0 1 22.43 4060 53 + 4061 41 -9.867000 -33.573000 37.120000 53 " " P H 2 "PRO " " HG3" 1 0 0 1 24.19 4061 53 + 4062 41 -8.322000 -32.600000 37.322000 53 " " P H 2 "PRO " " HG2" 1 0 0 1 24.19 4062 53 + 4063 41 -9.195000 -31.389000 39.087000 53 " " P H 2 "PRO " " HD2" 1 0 0 1 22.85 4063 53 + 4064 41 -10.724000 -31.663000 38.084000 53 " " P H 2 "PRO " " HD3" 1 0 0 1 22.85 4064 53 + 4065 25 -8.759000 -33.477000 41.877000 54 " " Y H 2 "TYR " " N " 7 0 0 1 23.05 4065 54 + 4066 3 -8.115000 -33.636000 43.187000 54 " " Y H 2 "TYR " " CA " 6 0 0 1 22.47 4066 54 + 4067 2 -9.065000 -34.101000 44.285000 54 " " Y H 2 "TYR " " C " 6 0 0 1 26.49 4067 54 + 4068 15 -8.641000 -34.740000 45.260000 54 " " Y H 2 "TYR " " O " 8 0 0 1 25.16 4068 54 + 4069 3 -7.409000 -32.344000 43.613000 54 " " Y H 2 "TYR " " CB " 6 0 0 1 22.32 4069 54 + 4070 2 -8.210000 -31.071000 43.435000 54 " " Y H 2 "TYR " " CG " 6 0 0 1 21.82 4070 54 + 4071 2 -9.009000 -30.568000 44.469000 54 " " Y H 2 "TYR " " CD1" 6 0 0 1 19.36 4071 54 + 4072 2 -8.145000 -30.351000 42.238000 54 " " Y H 2 "TYR " " CD2" 6 0 0 1 18.74 4072 54 + 4073 2 -9.740000 -29.391000 44.300000 54 " " Y H 2 "TYR " " CE1" 6 0 0 1 21.7 4073 54 + 4074 2 -8.875000 -29.171000 42.055000 54 " " Y H 2 "TYR " " CE2" 6 0 0 1 22.9 4074 54 + 4075 2 -9.657000 -28.692000 43.095000 54 " " Y H 2 "TYR " " CZ " 6 0 0 1 24.81 4075 54 + 4076 16 -10.350000 -27.519000 42.923000 54 " " Y H 2 "TYR " " OH " 8 0 0 1 25.2 4076 54 + 4077 43 -8.861000 -32.546000 41.500000 54 " " Y H 2 "TYR " " H " 1 0 0 1 23.05 4077 54 + 4078 41 -7.348000 -34.402000 43.078000 54 " " Y H 2 "TYR " " HA " 1 0 0 1 22.47 4078 54 + 4079 41 -6.466000 -32.254000 43.074000 54 " " Y H 2 "TYR " " HB3" 1 0 0 1 22.32 4079 54 + 4080 41 -7.097000 -32.431000 44.654000 54 " " Y H 2 "TYR " " HB2" 1 0 0 1 22.32 4080 54 + 4081 41 -9.065000 -31.092000 45.412000 54 " " Y H 2 "TYR " " HD1" 1 0 0 1 19.36 4081 54 + 4082 41 -7.521000 -30.703000 41.429000 54 " " Y H 2 "TYR " " HD2" 1 0 0 1 18.74 4082 54 + 4083 41 -10.366000 -29.025000 45.100000 54 " " Y H 2 "TYR " " HE1" 1 0 0 1 21.7 4083 54 + 4084 41 -8.825000 -28.646000 41.113000 54 " " Y H 2 "TYR " " HE2" 1 0 0 1 22.9 4084 54 + 4085 42 -10.808000 -27.295000 43.737000 54 " " Y H 2 "TYR " " HH " 1 0 0 1 25.2 4085 54 + 4086 25 -10.345000 -33.781000 44.134000 55 " " S H 2 "SER " " N " 7 0 0 1 25.11 4086 55 + 4087 3 -11.346000 -34.136000 45.147000 55 " " S H 2 "SER " " CA " 6 0 0 1 28.42 4087 55 + 4088 2 -12.418000 -35.096000 44.613000 55 " " S H 2 "SER " " C " 6 0 0 1 30.01 4088 55 + 4089 15 -13.117000 -35.760000 45.393000 55 " " S H 2 "SER " " O " 8 0 0 1 30.35 4089 55 + 4090 3 -11.999000 -32.871000 45.712000 55 " " S H 2 "SER " " CB " 6 0 0 1 26.92 4090 55 + 4091 16 -12.731000 -32.200000 44.706000 55 " " S H 2 "SER " " OG " 8 0 0 1 26.68 4091 55 + 4092 43 -10.647000 -33.283000 43.309000 55 " " S H 2 "SER " " H " 1 0 0 1 25.11 4092 55 + 4093 41 -10.828000 -34.637000 45.965000 55 " " S H 2 "SER " " HA " 1 0 0 1 28.42 4093 55 + 4094 41 -11.227000 -32.208000 46.103000 55 " " S H 2 "SER " " HB3" 1 0 0 1 26.92 4094 55 + 4095 41 -12.668000 -33.142000 46.529000 55 " " S H 2 "SER " " HB2" 1 0 0 1 26.92 4095 55 + 4096 42 -12.740000 -31.258000 44.891000 55 " " S H 2 "SER " " HG " 1 0 0 1 26.68 4096 55 + 4097 25 -12.535000 -35.176000 43.291000 55 "A" G H 2 "GLY " " N " 7 0 0 1 27.42 4097 56 + 4098 3 -13.581000 -35.976000 42.641000 55 "A" G H 2 "GLY " " CA " 6 0 0 1 30.56 4098 56 + 4099 2 -14.928000 -35.268000 42.571000 55 "A" G H 2 "GLY " " C " 6 0 0 1 27.6 4099 56 + 4100 15 -15.899000 -35.825000 42.069000 55 "A" G H 2 "GLY " " O " 8 0 0 1 29.81 4100 56 + 4101 43 -11.891000 -34.676000 42.696000 55 "A" G H 2 "GLY " " H " 1 0 0 1 27.42 4101 56 + 4102 41 -13.696000 -36.921000 43.172000 55 "A" G H 2 "GLY " " HA3" 1 0 0 1 30.56 4102 56 + 4103 41 -13.260000 -36.242000 41.634000 55 "A" G H 2 "GLY " " HA2" 1 0 0 1 30.56 4103 56 + 4104 25 -14.977000 -34.039000 43.076000 56 " " E H 2 "GLU " " N " 7 0 2 1 23.5 4104 57 + 4105 3 -16.195000 -33.234000 43.128000 56 " " E H 2 "GLU " " CA " 6 0 2 1 24.84 4105 57 + 4106 2 -16.643000 -32.759000 41.746000 56 " " E H 2 "GLU " " C " 6 0 2 1 24.37 4106 57 + 4107 15 -15.823000 -32.327000 40.934000 56 " " E H 2 "GLU " " O " 8 0 2 1 22.41 4107 57 + 4108 3 -15.962000 -32.021000 44.033000 56 " " E H 2 "GLU " " CB " 6 0 2 1 31.13 4108 57 + 4109 3 -17.225000 -31.307000 44.485000 56 " " E H 2 "GLU " " CG " 6 0 2 1 42.83 4109 57 + 4110 2 -16.995000 -29.843000 44.828000 56 " " E H 2 "GLU " " CD " 6 0 2 1 50.27 4110 57 + 4111 15 -15.879000 -29.490000 45.274000 56 " " E H 2 "GLU " " OE1" 8 0 2 1 56.53 4111 57 + 4112 18 -17.941000 -29.039000 44.663000 56 " " E H 2 "GLU " " OE2" 8 -1 2 1 52.31 4112 57 + 4113 43 -14.141000 -33.614000 43.451000 56 " " E H 2 "GLU " " H " 1 0 2 1 23.5 4113 57 + 4114 41 -16.991000 -33.840000 43.560000 56 " " E H 2 "GLU " " HA " 1 0 2 1 24.84 4114 57 + 4115 41 -15.309000 -31.312000 43.524000 56 " " E H 2 "GLU " " HB3" 1 0 2 1 31.13 4115 57 + 4116 41 -15.389000 -32.328000 44.908000 56 " " E H 2 "GLU " " HB2" 1 0 2 1 31.13 4116 57 + 4117 41 -17.641000 -31.821000 45.352000 56 " " E H 2 "GLU " " HG3" 1 0 2 1 42.83 4117 57 + 4118 41 -17.982000 -31.381000 43.704000 56 " " E H 2 "GLU " " HG2" 1 0 2 1 42.83 4118 57 + 4119 25 -17.952000 -32.818000 41.502000 57 " " T H 2 "THR " " N " 7 0 2 1 23.03 4119 58 + 4120 3 -18.548000 -32.258000 40.289000 57 " " T H 2 "THR " " CA " 6 0 2 1 25.45 4120 58 + 4121 2 -19.632000 -31.227000 40.642000 57 " " T H 2 "THR " " C " 6 0 2 1 27.59 4121 58 + 4122 15 -20.324000 -31.367000 41.654000 57 " " T H 2 "THR " " O " 8 0 2 1 25.63 4122 58 + 4123 3 -19.164000 -33.367000 39.394000 57 " " T H 2 "THR " " CB " 6 0 2 1 26 4123 58 + 4124 16 -19.995000 -34.225000 40.189000 57 " " T H 2 "THR " " OG1" 8 0 2 1 26.5 4124 58 + 4125 3 -18.083000 -34.209000 38.754000 57 " " T H 2 "THR " " CG2" 6 0 2 1 25.11 4125 58 + 4126 43 -18.570000 -33.261000 42.167000 57 " " T H 2 "THR " " H " 1 0 2 1 23.03 4126 58 + 4127 41 -17.765000 -31.754000 39.722000 57 " " T H 2 "THR " " HA " 1 0 2 1 25.45 4127 58 + 4128 41 -19.768000 -32.904000 38.614000 57 " " T H 2 "THR " " HB " 1 0 2 1 26 4128 58 + 4129 42 -20.700000 -33.709000 40.587000 57 " " T H 2 "THR " " HG1" 1 0 2 1 26.5 4129 58 + 4130 41 -18.541000 -34.978000 38.132000 57 " " T H 2 "THR " "HG21" 1 0 2 1 25.11 4130 58 + 4131 41 -17.446000 -33.576000 38.137000 57 " " T H 2 "THR " "HG22" 1 0 2 1 25.11 4131 58 + 4132 41 -17.482000 -34.681000 39.531000 57 " " T H 2 "THR " "HG23" 1 0 2 1 25.11 4132 58 + 4133 25 -19.750000 -30.193000 39.812000 58 " " N H 2 "ASN " " N " 7 0 2 1 26.25 4133 59 + 4134 3 -20.849000 -29.228000 39.870000 58 " " N H 2 "ASN " " CA " 6 0 2 1 26.35 4134 59 + 4135 2 -21.393000 -29.034000 38.462000 58 " " N H 2 "ASN " " C " 6 0 2 1 24.01 4135 59 + 4136 15 -20.629000 -28.726000 37.543000 58 " " N H 2 "ASN " " O " 8 0 2 1 19.45 4136 59 + 4137 3 -20.380000 -27.878000 40.423000 58 " " N H 2 "ASN " " CB " 6 0 2 1 31.17 4137 59 + 4138 2 -19.991000 -27.942000 41.883000 58 " " N H 2 "ASN " " CG " 6 0 2 1 41.93 4138 59 + 4139 15 -20.814000 -28.250000 42.751000 58 " " N H 2 "ASN " " OD1" 8 0 2 1 47.96 4139 59 + 4140 25 -18.735000 -27.633000 42.168000 58 " " N H 2 "ASN " " ND2" 7 0 2 1 44.51 4140 59 + 4141 43 -19.058000 -30.041000 39.093000 58 " " N H 2 "ASN " " H " 1 0 2 1 26.25 4141 59 + 4142 41 -21.639000 -29.622000 40.509000 58 " " N H 2 "ASN " " HA " 1 0 2 1 26.35 4142 59 + 4143 41 -21.170000 -27.138000 40.291000 58 " " N H 2 "ASN " " HB3" 1 0 2 1 31.17 4143 59 + 4144 41 -19.532000 -27.522000 39.838000 58 " " N H 2 "ASN " " HB2" 1 0 2 1 31.17 4144 59 + 4145 43 -18.414000 -27.657000 43.125000 58 " " N H 2 "ASN " "HD22" 1 0 2 1 44.51 4145 59 + 4146 43 -18.098000 -27.373000 41.428000 58 " " N H 2 "ASN " "HD21" 1 0 2 1 44.51 4146 59 + 4147 25 -22.699000 -29.232000 38.297000 59 " " Y H 2 "TYR " " N " 7 0 2 1 19.41 4147 60 + 4148 3 -23.373000 -29.107000 37.000000 59 " " Y H 2 "TYR " " CA " 6 0 2 1 21.19 4148 60 + 4149 2 -24.267000 -27.878000 36.919000 59 " " Y H 2 "TYR " " C " 6 0 2 1 22.32 4149 60 + 4150 15 -24.961000 -27.541000 37.881000 59 " " Y H 2 "TYR " " O " 8 0 2 1 22.43 4150 60 + 4151 3 -24.258000 -30.331000 36.716000 59 " " Y H 2 "TYR " " CB " 6 0 2 1 23.44 4151 60 + 4152 2 -23.515000 -31.639000 36.599000 59 " " Y H 2 "TYR " " CG " 6 0 2 1 23.53 4152 60 + 4153 2 -23.188000 -32.371000 37.731000 59 " " Y H 2 "TYR " " CD1" 6 0 2 1 24.37 4153 60 + 4154 2 -23.169000 -32.158000 35.353000 59 " " Y H 2 "TYR " " CD2" 6 0 2 1 24.81 4154 60 + 4155 2 -22.511000 -33.577000 37.633000 59 " " Y H 2 "TYR " " CE1" 6 0 2 1 25.11 4155 60 + 4156 2 -22.491000 -33.376000 35.245000 59 " " Y H 2 "TYR " " CE2" 6 0 2 1 24.43 4156 60 + 4157 2 -22.163000 -34.074000 36.395000 59 " " Y H 2 "TYR " " CZ " 6 0 2 1 24.63 4157 60 + 4158 16 -21.491000 -35.283000 36.329000 59 " " Y H 2 "TYR " " OH " 8 0 2 1 25.63 4158 60 + 4159 43 -23.276000 -29.481000 39.088000 59 " " Y H 2 "TYR " " H " 1 0 2 1 19.41 4159 60 + 4160 41 -22.615000 -29.038000 36.220000 59 " " Y H 2 "TYR " " HA " 1 0 2 1 21.19 4160 60 + 4161 41 -24.830000 -30.159000 35.805000 59 " " Y H 2 "TYR " " HB3" 1 0 2 1 23.44 4161 60 + 4162 41 -25.017000 -30.416000 37.494000 59 " " Y H 2 "TYR " " HB2" 1 0 2 1 23.44 4162 60 + 4163 41 -23.461000 -32.004000 38.709000 59 " " Y H 2 "TYR " " HD1" 1 0 2 1 24.37 4163 60 + 4164 41 -23.424000 -31.618000 34.453000 59 " " Y H 2 "TYR " " HD2" 1 0 2 1 24.81 4164 60 + 4165 41 -22.256000 -34.127000 38.527000 59 " " Y H 2 "TYR " " HE1" 1 0 2 1 25.11 4165 60 + 4166 41 -22.228000 -33.763000 34.272000 59 " " Y H 2 "TYR " " HE2" 1 0 2 1 24.43 4166 60 + 4167 42 -21.356000 -35.623000 37.216000 59 " " Y H 2 "TYR " " HH " 1 0 2 1 25.63 4167 60 + 4168 25 -24.272000 -27.231000 35.752000 60 " " N H 2 "ASN " " N " 7 0 0 1 23.05 4168 61 + 4169 3 -25.318000 -26.269000 35.393000 60 " " N H 2 "ASN " " CA " 6 0 0 1 19.64 4169 61 + 4170 2 -26.639000 -27.027000 35.456000 60 " " N H 2 "ASN " " C " 6 0 0 1 24.39 4170 61 + 4171 15 -26.752000 -28.110000 34.866000 60 " " N H 2 "ASN " " O " 8 0 0 1 22.78 4171 61 + 4172 3 -25.077000 -25.754000 33.962000 60 " " N H 2 "ASN " " CB " 6 0 0 1 20.84 4172 61 + 4173 2 -25.957000 -24.564000 33.584000 60 " " N H 2 "ASN " " CG " 6 0 0 1 22.16 4173 61 + 4174 15 -27.087000 -24.413000 34.064000 60 " " N H 2 "ASN " " OD1" 8 0 0 1 24.02 4174 61 + 4175 25 -25.437000 -23.707000 32.705000 60 " " N H 2 "ASN " " ND2" 7 0 0 1 19.32 4175 61 + 4176 43 -23.537000 -27.397000 35.079000 60 " " N H 2 "ASN " " H " 1 0 0 1 23.05 4176 61 + 4177 41 -25.325000 -25.438000 36.098000 60 " " N H 2 "ASN " " HA " 1 0 0 1 19.64 4177 61 + 4178 41 -25.242000 -26.565000 33.253000 60 " " N H 2 "ASN " " HB3" 1 0 0 1 20.84 4178 61 + 4179 41 -24.028000 -25.479000 33.848000 60 " " N H 2 "ASN " " HB2" 1 0 0 1 20.84 4179 61 + 4180 43 -25.968000 -22.899000 32.413000 60 " " N H 2 "ASN " "HD22" 1 0 0 1 19.32 4180 61 + 4181 43 -24.512000 -23.866000 32.331000 60 " " N H 2 "ASN " "HD21" 1 0 0 1 19.32 4181 61 + 4182 25 -27.622000 -26.492000 36.184000 61 " " Q H 2 "GLN " " N " 7 0 0 1 24.25 4182 62 + 4183 3 -28.944000 -27.127000 36.250000 61 " " Q H 2 "GLN " " CA " 6 0 0 1 29.89 4183 62 + 4184 2 -29.501000 -27.424000 34.848000 61 " " Q H 2 "GLN " " C " 6 0 0 1 27.03 4184 62 + 4185 15 -30.145000 -28.453000 34.651000 61 " " Q H 2 "GLN " " O " 8 0 0 1 27.38 4185 62 + 4186 3 -29.933000 -26.296000 37.088000 61 " " Q H 2 "GLN " " CB " 6 0 0 1 32.77 4186 62 + 4187 3 -31.330000 -26.930000 37.223000 61 " " Q H 2 "GLN " " CG " 6 0 0 1 40.94 4187 62 + 4188 2 -32.182000 -26.312000 38.332000 61 " " Q H 2 "GLN " " CD " 6 0 0 1 44.92 4188 62 + 4189 15 -31.661000 -25.698000 39.271000 61 " " Q H 2 "GLN " " OE1" 8 0 0 1 53.17 4189 62 + 4190 25 -33.500000 -26.489000 38.232000 61 " " Q H 2 "GLN " " NE2" 7 0 0 1 48.68 4190 62 + 4191 43 -27.462000 -25.638000 36.699000 61 " " Q H 2 "GLN " " H " 1 0 0 1 24.25 4191 62 + 4192 41 -28.817000 -28.084000 36.756000 61 " " Q H 2 "GLN " " HA " 1 0 0 1 29.89 4192 62 + 4193 41 -30.028000 -25.301000 36.653000 61 " " Q H 2 "GLN " " HB3" 1 0 0 1 32.77 4193 62 + 4194 41 -29.514000 -26.129000 38.081000 61 " " Q H 2 "GLN " " HB2" 1 0 0 1 32.77 4194 62 + 4195 41 -31.226000 -28.000000 37.401000 61 " " Q H 2 "GLN " " HG3" 1 0 0 1 40.94 4195 62 + 4196 41 -31.858000 -26.847000 36.273000 61 " " Q H 2 "GLN " " HG2" 1 0 0 1 40.94 4196 62 + 4197 43 -34.116000 -26.104000 38.934000 61 " " Q H 2 "GLN " "HE22" 1 0 0 1 48.68 4197 62 + 4198 43 -33.882000 -27.008000 37.454000 61 " " Q H 2 "GLN " "HE21" 1 0 0 1 48.68 4198 62 + 4199 25 -29.233000 -26.544000 33.878000 62 " " K H 2 "LYS " " N " 7 0 0 1 27.34 4199 63 + 4200 3 -29.700000 -26.746000 32.487000 62 " " K H 2 "LYS " " CA " 6 0 0 1 29.52 4200 63 + 4201 2 -29.198000 -28.074000 31.872000 62 " " K H 2 "LYS " " C " 6 0 0 1 28.03 4201 63 + 4202 15 -29.851000 -28.639000 30.990000 62 " " K H 2 "LYS " " O " 8 0 0 1 29.83 4202 63 + 4203 3 -29.325000 -25.547000 31.592000 62 " " K H 2 "LYS " " CB " 6 0 0 1 29.16 4203 63 + 4204 3 -29.781000 -25.674000 30.131000 62 " " K H 2 "LYS " " CG " 6 0 0 1 31.98 4204 63 + 4205 3 -29.139000 -24.655000 29.190000 62 " " K H 2 "LYS " " CD " 6 0 0 1 34.27 4205 63 + 4206 3 -29.557000 -24.916000 27.741000 62 " " K H 2 "LYS " " CE " 6 0 0 1 32.48 4206 63 + 4207 32 -29.533000 -23.681000 26.895000 62 " " K H 2 "LYS " " NZ " 7 1 0 1 32.71 4207 63 + 4208 43 -28.698000 -25.713000 34.084000 62 " " K H 2 "LYS " " H " 1 0 0 1 27.34 4208 63 + 4209 41 -30.788000 -26.797000 32.517000 62 " " K H 2 "LYS " " HA " 1 0 0 1 29.52 4209 63 + 4210 41 -28.246000 -25.398000 31.622000 62 " " K H 2 "LYS " " HB3" 1 0 0 1 29.16 4210 63 + 4211 41 -29.737000 -24.634000 32.021000 62 " " K H 2 "LYS " " HB2" 1 0 0 1 29.16 4211 63 + 4212 41 -30.866000 -25.579000 30.081000 62 " " K H 2 "LYS " " HG3" 1 0 0 1 31.98 4212 63 + 4213 41 -29.569000 -26.681000 29.772000 62 " " K H 2 "LYS " " HG2" 1 0 0 1 31.98 4213 63 + 4214 41 -28.054000 -24.719000 29.272000 62 " " K H 2 "LYS " " HD3" 1 0 0 1 34.27 4214 63 + 4215 41 -29.445000 -23.650000 29.480000 62 " " K H 2 "LYS " " HD2" 1 0 0 1 34.27 4215 63 + 4216 41 -30.558000 -25.347000 27.725000 62 " " K H 2 "LYS " " HE3" 1 0 0 1 32.48 4216 63 + 4217 41 -28.899000 -25.667000 27.304000 62 " " K H 2 "LYS " " HE2" 1 0 0 1 32.48 4217 63 + 4218 44 -28.598000 -23.300000 26.881000 62 " " K H 2 "LYS " " HZ1" 1 0 0 1 32.71 4218 63 + 4219 44 -29.816000 -23.912000 25.953000 62 " " K H 2 "LYS " " HZ2" 1 0 0 1 32.71 4219 63 + 4220 44 -30.169000 -22.997000 27.279000 62 " " K H 2 "LYS " " HZ3" 1 0 0 1 32.71 4220 63 + 4221 25 -28.057000 -28.565000 32.363000 63 " " F H 2 "PHE " " N " 7 0 0 1 24.77 4221 64 + 4222 3 -27.409000 -29.781000 31.847000 63 " " F H 2 "PHE " " CA " 6 0 0 1 25.18 4222 64 + 4223 2 -27.432000 -30.969000 32.828000 63 " " F H 2 "PHE " " C " 6 0 0 1 27.65 4223 64 + 4224 15 -26.918000 -32.043000 32.518000 63 " " F H 2 "PHE " " O " 8 0 0 1 29.98 4224 64 + 4225 3 -25.963000 -29.461000 31.427000 63 " " F H 2 "PHE " " CB " 6 0 0 1 21.83 4225 64 + 4226 2 -25.883000 -28.506000 30.274000 63 " " F H 2 "PHE " " CG " 6 0 0 1 25.28 4226 64 + 4227 2 -26.013000 -28.970000 28.966000 63 " " F H 2 "PHE " " CD1" 6 0 0 1 26.65 4227 64 + 4228 2 -25.749000 -27.139000 30.489000 63 " " F H 2 "PHE " " CD2" 6 0 0 1 23.14 4228 64 + 4229 2 -25.992000 -28.095000 27.896000 63 " " F H 2 "PHE " " CE1" 6 0 0 1 24.62 4229 64 + 4230 2 -25.707000 -26.248000 29.411000 63 " " F H 2 "PHE " " CE2" 6 0 0 1 25.03 4230 64 + 4231 2 -25.823000 -26.730000 28.118000 63 " " F H 2 "PHE " " CZ " 6 0 0 1 27.25 4231 64 + 4232 43 -27.594000 -28.097000 33.129000 63 " " F H 2 "PHE " " H " 1 0 0 1 24.77 4232 64 + 4233 41 -27.950000 -30.086000 30.951000 63 " " F H 2 "PHE " " HA " 1 0 0 1 25.18 4233 64 + 4234 41 -25.448000 -30.386000 31.167000 63 " " F H 2 "PHE " " HB3" 1 0 0 1 21.83 4234 64 + 4235 41 -25.422000 -29.047000 32.278000 63 " " F H 2 "PHE " " HB2" 1 0 0 1 21.83 4235 64 + 4236 41 -26.132000 -30.027000 28.777000 63 " " F H 2 "PHE " " HD1" 1 0 0 1 26.65 4236 64 + 4237 41 -25.676000 -26.755000 31.496000 63 " " F H 2 "PHE " " HD2" 1 0 0 1 23.14 4237 64 + 4238 41 -26.107000 -28.470000 26.890000 63 " " F H 2 "PHE " " HE1" 1 0 0 1 24.62 4238 64 + 4239 41 -25.585000 -25.190000 29.589000 63 " " F H 2 "PHE " " HE2" 1 0 0 1 25.03 4239 64 + 4240 41 -25.782000 -26.048000 27.282000 63 " " F H 2 "PHE " " HZ " 1 0 0 1 27.25 4240 64 + 4241 25 -28.040000 -30.777000 33.995000 64 " " K H 2 "LYS " " N " 7 0 0 1 29.38 4241 65 + 4242 3 -28.037000 -31.797000 35.050000 64 " " K H 2 "LYS " " CA " 6 0 0 1 32.9 4242 65 + 4243 2 -28.569000 -33.162000 34.586000 64 " " K H 2 "LYS " " C " 6 0 0 1 34.24 4243 65 + 4244 15 -27.997000 -34.199000 34.932000 64 " " K H 2 "LYS " " O " 8 0 0 1 34.45 4244 65 + 4245 3 -28.811000 -31.318000 36.281000 64 " " K H 2 "LYS " " CB " 6 0 0 1 37.03 4245 65 + 4246 3 -28.350000 -31.993000 37.559000 64 " " K H 2 "LYS " " CG " 6 0 0 1 42.9 4246 65 + 4247 3 -29.408000 -31.934000 38.645000 64 " " K H 2 "LYS " " CD " 6 0 0 1 48.7 4247 65 + 4248 3 -28.884000 -32.538000 39.939000 64 " " K H 2 "LYS " " CE " 6 0 0 1 49.9 4248 65 + 4249 32 -29.888000 -32.452000 41.036000 64 " " K H 2 "LYS " " NZ " 7 1 0 1 52.84 4249 65 + 4250 43 -28.523000 -29.908000 34.176000 64 " " K H 2 "LYS " " H " 1 0 0 1 29.38 4250 65 + 4251 41 -27.001000 -31.942000 35.356000 64 " " K H 2 "LYS " " HA " 1 0 0 1 32.9 4251 65 + 4252 41 -29.875000 -31.506000 36.136000 64 " " K H 2 "LYS " " HB3" 1 0 0 1 37.03 4252 65 + 4253 41 -28.700000 -30.238000 36.381000 64 " " K H 2 "LYS " " HB2" 1 0 0 1 37.03 4253 65 + 4254 41 -27.438000 -31.512000 37.914000 64 " " K H 2 "LYS " " HG3" 1 0 0 1 42.9 4254 65 + 4255 41 -28.102000 -33.034000 37.350000 64 " " K H 2 "LYS " " HG2" 1 0 0 1 42.9 4255 65 + 4256 41 -30.292000 -32.482000 38.320000 64 " " K H 2 "LYS " " HD3" 1 0 0 1 48.7 4256 65 + 4257 41 -29.693000 -30.896000 38.818000 64 " " K H 2 "LYS " " HD2" 1 0 0 1 48.7 4257 65 + 4258 41 -27.974000 -32.019000 40.239000 64 " " K H 2 "LYS " " HE3" 1 0 0 1 49.9 4258 65 + 4259 41 -28.619000 -33.582000 39.771000 64 " " K H 2 "LYS " " HE2" 1 0 0 1 49.9 4259 65 + 4260 44 -30.324000 -31.541000 41.023000 64 " " K H 2 "LYS " " HZ1" 1 0 0 1 52.84 4260 65 + 4261 44 -30.592000 -33.164000 40.905000 64 " " K H 2 "LYS " " HZ2" 1 0 0 1 52.84 4261 65 + 4262 44 -29.429000 -32.592000 41.925000 64 " " K H 2 "LYS " " HZ3" 1 0 0 1 52.84 4262 65 + 4263 25 -29.645000 -33.158000 33.799000 65 " " D H 2 "ASP " " N " 7 0 0 1 31.65 4263 66 + 4264 3 -30.240000 -34.404000 33.295000 65 " " D H 2 "ASP " " CA " 6 0 0 1 36.01 4264 66 + 4265 2 -29.477000 -34.997000 32.101000 65 " " D H 2 "ASP " " C " 6 0 0 1 33.6 4265 66 + 4266 15 -29.602000 -36.182000 31.796000 65 " " D H 2 "ASP " " O " 8 0 0 1 35.92 4266 66 + 4267 3 -31.705000 -34.173000 32.907000 65 " " D H 2 "ASP " " CB " 6 0 0 1 40.88 4267 66 + 4268 2 -32.582000 -33.791000 34.098000 65 " " D H 2 "ASP " " CG " 6 0 0 1 46.39 4268 66 + 4269 15 -32.239000 -34.136000 35.254000 65 " " D H 2 "ASP " " OD1" 8 0 0 1 45.22 4269 66 + 4270 18 -33.628000 -33.144000 33.865000 65 " " D H 2 "ASP " " OD2" 8 -1 0 1 49.55 4270 66 + 4271 43 -30.073000 -32.283000 33.534000 65 " " D H 2 "ASP " " H " 1 0 0 1 31.65 4271 66 + 4272 41 -30.219000 -35.136000 34.103000 65 " " D H 2 "ASP " " HA " 1 0 0 1 36.01 4272 66 + 4273 41 -32.102000 -35.074000 32.439000 65 " " D H 2 "ASP " " HB3" 1 0 0 1 40.88 4273 66 + 4274 41 -31.760000 -33.390000 32.151000 65 " " D H 2 "ASP " " HB2" 1 0 0 1 40.88 4274 66 + 4275 25 -28.678000 -34.160000 31.454000 66 " " K H 2 "LYS " " N " 7 0 0 1 28.14 4275 67 + 4276 3 -28.049000 -34.470000 30.177000 66 " " K H 2 "LYS " " CA " 6 0 0 1 29.82 4276 67 + 4277 2 -26.600000 -34.970000 30.337000 66 " " K H 2 "LYS " " C " 6 0 0 1 31.19 4277 67 + 4278 15 -26.207000 -35.949000 29.699000 66 " " K H 2 "LYS " " O " 8 0 0 1 31.7 4278 67 + 4279 3 -28.115000 -33.207000 29.297000 66 " " K H 2 "LYS " " CB " 6 0 0 1 31.32 4279 67 + 4280 3 -27.356000 -33.231000 27.957000 66 " " K H 2 "LYS " " CG " 6 0 0 1 33.31 4280 67 + 4281 3 -28.059000 -34.068000 26.894000 66 " " K H 2 "LYS " " CD " 6 0 0 1 31.93 4281 67 + 4282 3 -29.463000 -33.570000 26.609000 66 " " K H 2 "LYS " " CE " 6 0 0 1 32.24 4282 67 + 4283 32 -30.165000 -34.484000 25.675000 66 " " K H 2 "LYS " " NZ " 7 1 0 1 29.98 4283 67 + 4284 43 -28.477000 -33.251000 31.844000 66 " " K H 2 "LYS " " H " 1 0 0 1 28.14 4284 67 + 4285 41 -28.629000 -35.255000 29.692000 66 " " K H 2 "LYS " " HA " 1 0 0 1 29.82 4285 67 + 4286 41 -27.785000 -32.347000 29.880000 66 " " K H 2 "LYS " " HB3" 1 0 0 1 31.32 4286 67 + 4287 41 -29.159000 -32.954000 29.112000 66 " " K H 2 "LYS " " HB2" 1 0 0 1 31.32 4287 67 + 4288 41 -26.350000 -33.620000 28.117000 66 " " K H 2 "LYS " " HG3" 1 0 0 1 33.31 4288 67 + 4289 41 -27.233000 -32.211000 27.592000 66 " " K H 2 "LYS " " HG2" 1 0 0 1 33.31 4289 67 + 4290 41 -28.102000 -35.107000 27.221000 66 " " K H 2 "LYS " " HD3" 1 0 0 1 31.93 4290 67 + 4291 41 -27.475000 -34.051000 25.974000 66 " " K H 2 "LYS " " HD2" 1 0 0 1 31.93 4291 67 + 4292 41 -29.413000 -32.573000 26.172000 66 " " K H 2 "LYS " " HE3" 1 0 0 1 32.24 4292 67 + 4293 41 -30.022000 -33.506000 27.543000 66 " " K H 2 "LYS " " HE2" 1 0 0 1 32.24 4293 67 + 4294 44 -29.915000 -34.252000 24.724000 66 " " K H 2 "LYS " " HZ1" 1 0 0 1 29.98 4294 67 + 4295 44 -29.896000 -35.438000 25.870000 66 " " K H 2 "LYS " " HZ2" 1 0 0 1 29.98 4295 67 + 4296 44 -31.163000 -34.386000 25.794000 66 " " K H 2 "LYS " " HZ3" 1 0 0 1 29.98 4296 67 + 4297 25 -25.829000 -34.312000 31.206000 67 " " A H 2 "ALA " " N " 7 0 2 1 23.17 4297 68 + 4298 3 -24.369000 -34.481000 31.249000 67 " " A H 2 "ALA " " CA " 6 0 2 1 23 4298 68 + 4299 2 -23.873000 -35.301000 32.432000 67 " " A H 2 "ALA " " C " 6 0 2 1 20.26 4299 68 + 4300 15 -24.458000 -35.258000 33.511000 67 " " A H 2 "ALA " " O " 8 0 2 1 24.86 4300 68 + 4301 3 -23.676000 -33.105000 31.233000 67 " " A H 2 "ALA " " CB " 6 0 2 1 20.26 4301 68 + 4302 43 -26.245000 -33.671000 31.866000 67 " " A H 2 "ALA " " H " 1 0 2 1 23.17 4302 68 + 4303 41 -24.074000 -35.006000 30.341000 67 " " A H 2 "ALA " " HA " 1 0 2 1 23 4303 68 + 4304 41 -22.595000 -33.242000 31.265000 67 " " A H 2 "ALA " " HB1" 1 0 2 1 20.26 4304 68 + 4305 41 -23.947000 -32.572000 30.322000 67 " " A H 2 "ALA " " HB2" 1 0 2 1 20.26 4305 68 + 4306 41 -23.995000 -32.527000 32.101000 67 " " A H 2 "ALA " " HB3" 1 0 2 1 20.26 4306 68 + 4307 25 -22.787000 -36.044000 32.212000 68 " " T H 2 "THR " " N " 7 0 2 1 21.96 4307 69 + 4308 3 -22.032000 -36.700000 33.293000 68 " " T H 2 "THR " " CA " 6 0 2 1 20.63 4308 69 + 4309 2 -20.542000 -36.468000 33.092000 68 " " T H 2 "THR " " C " 6 0 2 1 20.35 4309 69 + 4310 15 -19.996000 -36.759000 32.028000 68 " " T H 2 "THR " " O " 8 0 2 1 18.44 4310 69 + 4311 3 -22.294000 -38.213000 33.352000 68 " " T H 2 "THR " " CB " 6 0 2 1 22.96 4311 69 + 4312 16 -23.702000 -38.451000 33.487000 68 " " T H 2 "THR " " OG1" 8 0 2 1 21.26 4312 69 + 4313 3 -21.531000 -38.860000 34.532000 68 " " T H 2 "THR " " CG2" 6 0 2 1 23.34 4313 69 + 4314 43 -22.448000 -36.177000 31.270000 68 " " T H 2 "THR " " H " 1 0 2 1 21.96 4314 69 + 4315 41 -22.329000 -36.257000 34.244000 68 " " T H 2 "THR " " HA " 1 0 2 1 20.63 4315 69 + 4316 41 -21.950000 -38.665000 32.422000 68 " " T H 2 "THR " " HB " 1 0 2 1 22.96 4316 69 + 4317 42 -24.164000 -38.076000 32.734000 68 " " T H 2 "THR " " HG1" 1 0 2 1 21.26 4317 69 + 4318 41 -21.733000 -39.931000 34.552000 68 " " T H 2 "THR " "HG21" 1 0 2 1 23.34 4318 69 + 4319 41 -20.461000 -38.695000 34.408000 68 " " T H 2 "THR " "HG22" 1 0 2 1 23.34 4319 69 + 4320 41 -21.861000 -38.411000 35.469000 68 " " T H 2 "THR " "HG23" 1 0 2 1 23.34 4320 69 + 4321 25 -19.899000 -35.926000 34.120000 69 " " M H 2 "MET " " N " 7 0 2 1 18.67 4321 70 + 4322 3 -18.467000 -35.657000 34.082000 69 " " M H 2 "MET " " CA " 6 0 2 1 21.21 4322 70 + 4323 2 -17.716000 -36.683000 34.918000 69 " " M H 2 "MET " " C " 6 0 2 1 18.57 4323 70 + 4324 15 -18.094000 -36.964000 36.069000 69 " " M H 2 "MET " " O " 8 0 2 1 19.54 4324 70 + 4325 3 -18.171000 -34.246000 34.597000 69 " " M H 2 "MET " " CB " 6 0 2 1 20.99 4325 70 + 4326 3 -18.633000 -33.112000 33.679000 69 " " M H 2 "MET " " CG " 6 0 2 1 20.25 4326 70 + 4327 49 -18.430000 -31.479000 34.438000 69 " " M H 2 "MET " " SD " 16 0 2 1 22.4 4327 70 + 4328 3 -19.416000 -31.695000 35.918000 69 " " M H 2 "MET " " CE " 6 0 2 1 18.82 4328 70 + 4329 43 -20.403000 -35.687000 34.962000 69 " " M H 2 "MET " " H " 1 0 2 1 18.67 4329 70 + 4330 41 -18.125000 -35.731000 33.050000 69 " " M H 2 "MET " " HA " 1 0 2 1 21.21 4330 70 + 4331 41 -17.101000 -34.147000 34.782000 69 " " M H 2 "MET " " HB3" 1 0 2 1 20.99 4331 70 + 4332 41 -18.622000 -34.119000 35.581000 69 " " M H 2 "MET " " HB2" 1 0 2 1 20.99 4332 70 + 4333 41 -19.680000 -33.262000 33.417000 69 " " M H 2 "MET " " HG3" 1 0 2 1 20.25 4333 70 + 4334 41 -18.072000 -33.150000 32.745000 69 " " M H 2 "MET " " HG2" 1 0 2 1 20.25 4334 70 + 4335 41 -19.398000 -30.776000 36.504000 69 " " M H 2 "MET " " HE1" 1 0 2 1 18.82 4335 70 + 4336 41 -20.444000 -31.928000 35.640000 69 " " M H 2 "MET " " HE2" 1 0 2 1 18.82 4336 70 + 4337 41 -19.007000 -32.512000 36.512000 69 " " M H 2 "MET " " HE3" 1 0 2 1 18.82 4337 70 + 4338 25 -16.658000 -37.250000 34.336000 70 " " T H 2 "THR " " N " 7 0 2 1 22.08 4338 71 + 4339 3 -15.763000 -38.165000 35.050000 70 " " T H 2 "THR " " CA " 6 0 2 1 20.78 4339 71 + 4340 2 -14.294000 -37.840000 34.730000 70 " " T H 2 "THR " " C " 6 0 2 1 20.74 4340 71 + 4341 15 -14.013000 -37.077000 33.808000 70 " " T H 2 "THR " " O " 8 0 2 1 22.2 4341 71 + 4342 3 -16.057000 -39.651000 34.703000 70 " " T H 2 "THR " " CB " 6 0 2 1 22.43 4342 71 + 4343 16 -15.915000 -39.861000 33.293000 70 " " T H 2 "THR " " OG1" 8 0 2 1 26.16 4343 71 + 4344 3 -17.471000 -40.058000 35.153000 70 " " T H 2 "THR " " CG2" 6 0 2 1 22.34 4344 71 + 4345 43 -16.449000 -37.054000 33.368000 70 " " T H 2 "THR " " H " 1 0 2 1 22.08 4345 71 + 4346 41 -15.918000 -38.028000 36.120000 70 " " T H 2 "THR " " HA " 1 0 2 1 20.78 4346 71 + 4347 41 -15.333000 -40.279000 35.222000 70 " " T H 2 "THR " " HB " 1 0 2 1 22.43 4347 71 + 4348 42 -15.019000 -39.645000 33.026000 70 " " T H 2 "THR " " HG1" 1 0 2 1 26.16 4348 71 + 4349 41 -17.648000 -41.103000 34.897000 70 " " T H 2 "THR " "HG21" 1 0 2 1 22.34 4349 71 + 4350 41 -17.561000 -39.929000 36.232000 70 " " T H 2 "THR " "HG22" 1 0 2 1 22.34 4350 71 + 4351 41 -18.207000 -39.431000 34.650000 70 " " T H 2 "THR " "HG23" 1 0 2 1 22.34 4351 71 + 4352 25 -13.362000 -38.399000 35.500000 71 " " V H 2 "VAL " " N " 7 0 2 1 24.74 4352 72 + 4353 3 -11.929000 -38.322000 35.165000 71 " " V H 2 "VAL " " CA " 6 0 2 1 23.28 4353 72 + 4354 2 -11.256000 -39.691000 35.313000 71 " " V H 2 "VAL " " C " 6 0 2 1 23.4 4354 72 + 4355 15 -11.698000 -40.539000 36.096000 71 " " V H 2 "VAL " " O " 8 0 2 1 24.51 4355 72 + 4356 3 -11.125000 -37.283000 36.031000 71 " " V H 2 "VAL " " CB " 6 0 2 1 25.17 4356 72 + 4357 3 -11.440000 -35.863000 35.640000 71 " " V H 2 "VAL " " CG1" 6 0 2 1 29.67 4357 72 + 4358 3 -11.351000 -37.505000 37.552000 71 " " V H 2 "VAL " " CG2" 6 0 2 1 26.83 4358 72 + 4359 43 -13.630000 -38.892000 36.340000 71 " " V H 2 "VAL " " H " 1 0 2 1 24.74 4359 72 + 4360 41 -11.846000 -38.021000 34.121000 71 " " V H 2 "VAL " " HA " 1 0 2 1 23.28 4360 72 + 4361 41 -10.066000 -37.447000 35.833000 71 " " V H 2 "VAL " " HB " 1 0 2 1 25.17 4361 72 + 4362 41 -10.864000 -35.178000 36.262000 71 " " V H 2 "VAL " "HG11" 1 0 2 1 29.67 4362 72 + 4363 41 -11.180000 -35.708000 34.593000 71 " " V H 2 "VAL " "HG12" 1 0 2 1 29.67 4363 72 + 4364 41 -12.504000 -35.674000 35.782000 71 " " V H 2 "VAL " "HG13" 1 0 2 1 29.67 4364 72 + 4365 41 -10.779000 -36.768000 38.116000 71 " " V H 2 "VAL " "HG21" 1 0 2 1 26.83 4365 72 + 4366 41 -12.411000 -37.396000 37.782000 71 " " V H 2 "VAL " "HG22" 1 0 2 1 26.83 4366 72 + 4367 41 -11.022000 -38.507000 37.826000 71 " " V H 2 "VAL " "HG23" 1 0 2 1 26.83 4367 72 + 4368 25 -10.183000 -39.889000 34.557000 72 " " D H 2 "ASP " " N " 7 0 2 1 23.38 4368 73 + 4369 3 -9.274000 -40.997000 34.785000 72 " " D H 2 "ASP " " CA " 6 0 2 1 25.52 4369 73 + 4370 2 -7.912000 -40.390000 35.087000 72 " " D H 2 "ASP " " C " 6 0 2 1 27.9 4370 73 + 4371 15 -7.190000 -39.962000 34.182000 72 " " D H 2 "ASP " " O " 8 0 2 1 27.35 4371 73 + 4372 3 -9.212000 -41.937000 33.577000 72 " " D H 2 "ASP " " CB " 6 0 2 1 27.43 4372 73 + 4373 2 -8.203000 -43.076000 33.769000 72 " " D H 2 "ASP " " CG " 6 0 2 1 32.97 4373 73 + 4374 15 -7.929000 -43.453000 34.930000 72 " " D H 2 "ASP " " OD1" 8 0 2 1 31.07 4374 73 + 4375 18 -7.685000 -43.588000 32.758000 72 " " D H 2 "ASP " " OD2" 8 -1 2 1 34.55 4375 73 + 4376 43 -9.978000 -39.258000 33.795000 72 " " D H 2 "ASP " " H " 1 0 2 1 23.38 4376 73 + 4377 41 -9.612000 -41.560000 35.655000 72 " " D H 2 "ASP " " HA " 1 0 2 1 25.52 4377 73 + 4378 41 -8.949000 -41.366000 32.687000 72 " " D H 2 "ASP " " HB3" 1 0 2 1 27.43 4378 73 + 4379 41 -10.201000 -42.356000 33.393000 72 " " D H 2 "ASP " " HB2" 1 0 2 1 27.43 4379 73 + 4380 25 -7.569000 -40.341000 36.370000 73 " " I H 2 "ILE " " N " 7 0 0 1 30.03 4380 74 + 4381 3 -6.346000 -39.672000 36.803000 73 " " I H 2 "ILE " " CA " 6 0 0 1 33.1 4381 74 + 4382 2 -5.089000 -40.324000 36.218000 73 " " I H 2 "ILE " " C " 6 0 0 1 33.17 4382 74 + 4383 15 -4.192000 -39.619000 35.765000 73 " " I H 2 "ILE " " O " 8 0 0 1 35.23 4383 74 + 4384 3 -6.280000 -39.505000 38.349000 73 " " I H 2 "ILE " " CB " 6 0 0 1 35.26 4384 74 + 4385 3 -7.408000 -38.564000 38.814000 73 " " I H 2 "ILE " " CG1" 6 0 0 1 33.53 4385 74 + 4386 3 -4.924000 -38.919000 38.780000 73 " " I H 2 "ILE " " CG2" 6 0 0 1 33.9 4386 74 + 4387 3 -7.731000 -38.629000 40.306000 73 " " I H 2 "ILE " " CD1" 6 0 0 1 34.98 4387 74 + 4388 43 -8.159000 -40.772000 37.067000 73 " " I H 2 "ILE " " H " 1 0 0 1 30.03 4388 74 + 4389 41 -6.387000 -38.664000 36.389000 73 " " I H 2 "ILE " " HA " 1 0 0 1 33.1 4389 74 + 4390 41 -6.413000 -40.480000 38.819000 73 " " I H 2 "ILE " " HB " 1 0 0 1 35.26 4390 74 + 4391 41 -8.311000 -38.773000 38.240000 73 " " I H 2 "ILE " "HG13" 1 0 0 1 33.53 4391 74 + 4392 41 -7.156000 -37.538000 38.544000 73 " " I H 2 "ILE " "HG12" 1 0 0 1 33.53 4392 74 + 4393 41 -4.902000 -38.812000 39.864000 73 " " I H 2 "ILE " "HG21" 1 0 0 1 33.9 4393 74 + 4394 41 -4.122000 -39.587000 38.465000 73 " " I H 2 "ILE " "HG22" 1 0 0 1 33.9 4394 74 + 4395 41 -4.786000 -37.942000 38.316000 73 " " I H 2 "ILE " "HG23" 1 0 0 1 33.9 4395 74 + 4396 41 -8.537000 -37.931000 40.535000 73 " " I H 2 "ILE " "HD11" 1 0 0 1 34.98 4396 74 + 4397 41 -8.042000 -39.641000 40.567000 73 " " I H 2 "ILE " "HD12" 1 0 0 1 34.98 4397 74 + 4398 41 -6.845000 -38.362000 40.882000 73 " " I H 2 "ILE " "HD13" 1 0 0 1 34.98 4398 74 + 4399 25 -5.056000 -41.655000 36.173000 74 " " S H 2 "SER " " N " 7 0 0 1 34.16 4399 75 + 4400 3 -3.870000 -42.382000 35.696000 74 " " S H 2 "SER " " CA " 6 0 0 1 35.04 4400 75 + 4401 2 -3.492000 -42.038000 34.250000 74 " " S H 2 "SER " " C " 6 0 0 1 35.16 4401 75 + 4402 15 -2.317000 -42.111000 33.883000 74 " " S H 2 "SER " " O " 8 0 0 1 32.99 4402 75 + 4403 3 -4.018000 -43.897000 35.897000 74 " " S H 2 "SER " " CB " 6 0 0 1 33.48 4403 75 + 4404 16 -5.051000 -44.435000 35.090000 74 " " S H 2 "SER " " OG " 8 0 0 1 33.38 4404 75 + 4405 43 -5.859000 -42.190000 36.471000 74 " " S H 2 "SER " " H " 1 0 0 1 34.16 4405 75 + 4406 41 -3.036000 -42.064000 36.321000 74 " " S H 2 "SER " " HA " 1 0 0 1 35.04 4406 75 + 4407 41 -4.232000 -44.105000 36.946000 74 " " S H 2 "SER " " HB3" 1 0 0 1 33.48 4407 75 + 4408 41 -3.076000 -44.389000 35.655000 74 " " S H 2 "SER " " HB2" 1 0 0 1 33.48 4408 75 + 4409 42 -5.860000 -43.938000 35.231000 74 " " S H 2 "SER " " HG " 1 0 0 1 33.38 4409 75 + 4410 25 -4.482000 -41.641000 33.446000 75 " " S H 2 "SER " " N " 7 0 0 1 32.3 4410 76 + 4411 3 -4.239000 -41.280000 32.048000 75 " " S H 2 "SER " " CA " 6 0 0 1 31.98 4411 76 + 4412 2 -4.421000 -39.780000 31.777000 75 " " S H 2 "SER " " C " 6 0 0 1 30.64 4412 76 + 4413 15 -4.385000 -39.346000 30.623000 75 " " S H 2 "SER " " O " 8 0 0 1 30.14 4413 76 + 4414 3 -5.133000 -42.102000 31.122000 75 " " S H 2 "SER " " CB " 6 0 0 1 31.8 4414 76 + 4415 16 -6.477000 -41.677000 31.229000 75 " " S H 2 "SER " " OG " 8 0 0 1 33.94 4415 76 + 4416 43 -5.427000 -41.584000 33.799000 75 " " S H 2 "SER " " H " 1 0 0 1 32.3 4416 76 + 4417 41 -3.204000 -41.533000 31.817000 75 " " S H 2 "SER " " HA " 1 0 0 1 31.98 4417 76 + 4418 41 -5.063000 -43.156000 31.391000 75 " " S H 2 "SER " " HB3" 1 0 0 1 31.8 4418 76 + 4419 41 -4.796000 -41.983000 30.092000 75 " " S H 2 "SER " " HB2" 1 0 0 1 31.8 4419 76 + 4420 42 -6.971000 -42.307000 31.759000 75 " " S H 2 "SER " " HG " 1 0 0 1 33.94 4420 76 + 4421 25 -4.602000 -39.001000 32.844000 76 " " S H 2 "SER " " N " 7 0 0 1 25.95 4421 77 + 4422 3 -4.755000 -37.540000 32.757000 76 " " S H 2 "SER " " CA " 6 0 0 1 26.16 4422 77 + 4423 2 -5.865000 -37.112000 31.777000 76 " " S H 2 "SER " " C " 6 0 0 1 25.55 4423 77 + 4424 15 -5.675000 -36.183000 30.986000 76 " " S H 2 "SER " " O " 8 0 0 1 22.54 4424 77 + 4425 3 -3.424000 -36.867000 32.367000 76 " " S H 2 "SER " " CB " 6 0 0 1 27.43 4425 77 + 4426 16 -2.347000 -37.315000 33.175000 76 " " S H 2 "SER " " OG " 8 0 0 1 26.73 4426 77 + 4427 43 -4.639000 -39.409000 33.767000 76 " " S H 2 "SER " " H " 1 0 0 1 25.95 4427 77 + 4428 41 -5.031000 -37.177000 33.747000 76 " " S H 2 "SER " " HA " 1 0 0 1 26.16 4428 77 + 4429 41 -3.523000 -35.786000 32.462000 76 " " S H 2 "SER " " HB3" 1 0 0 1 27.43 4429 77 + 4430 41 -3.204000 -37.078000 31.320000 76 " " S H 2 "SER " " HB2" 1 0 0 1 27.43 4430 77 + 4431 42 -2.244000 -38.264000 33.074000 76 " " S H 2 "SER " " HG " 1 0 0 1 26.73 4431 77 + 4432 25 -7.009000 -37.796000 31.840000 77 " " T H 2 "THR " " N " 7 0 2 1 24.5 4432 78 + 4433 3 -8.102000 -37.599000 30.884000 77 " " T H 2 "THR " " CA " 6 0 2 1 21.58 4433 78 + 4434 2 -9.427000 -37.372000 31.595000 77 " " T H 2 "THR " " C " 6 0 2 1 24.91 4434 78 + 4435 15 -9.807000 -38.144000 32.484000 77 " " T H 2 "THR " " O " 8 0 2 1 28.19 4435 78 + 4436 3 -8.253000 -38.813000 29.917000 77 " " T H 2 "THR " " CB " 6 0 2 1 26.14 4436 78 + 4437 16 -7.007000 -39.049000 29.245000 77 " " T H 2 "THR " " OG1" 8 0 2 1 25.01 4437 78 + 4438 3 -9.356000 -38.541000 28.870000 77 " " T H 2 "THR " " CG2" 6 0 2 1 23.53 4438 78 + 4439 43 -7.148000 -38.482000 32.568000 77 " " T H 2 "THR " " H " 1 0 2 1 24.5 4439 78 + 4440 41 -7.879000 -36.714000 30.288000 77 " " T H 2 "THR " " HA " 1 0 2 1 21.58 4440 78 + 4441 41 -8.520000 -39.698000 30.495000 77 " " T H 2 "THR " " HB " 1 0 2 1 26.14 4441 78 + 4442 42 -6.300000 -39.109000 29.892000 77 " " T H 2 "THR " " HG1" 1 0 2 1 25.01 4442 78 + 4443 41 -9.446000 -39.400000 28.205000 77 " " T H 2 "THR " "HG21" 1 0 2 1 23.53 4443 78 + 4444 41 -10.306000 -38.374000 29.377000 77 " " T H 2 "THR " "HG22" 1 0 2 1 23.53 4444 78 + 4445 41 -9.095000 -37.657000 28.288000 77 " " T H 2 "THR " "HG23" 1 0 2 1 23.53 4445 78 + 4446 25 -10.125000 -36.307000 31.202000 78 " " A H 2 "ALA " " N " 7 0 2 1 22.03 4446 79 + 4447 3 -11.482000 -36.074000 31.669000 78 " " A H 2 "ALA " " CA " 6 0 2 1 19.92 4447 79 + 4448 2 -12.462000 -36.471000 30.581000 78 " " A H 2 "ALA " " C " 6 0 2 1 21.11 4448 79 + 4449 15 -12.151000 -36.363000 29.399000 78 " " A H 2 "ALA " " O " 8 0 2 1 22.63 4449 79 + 4450 3 -11.683000 -34.636000 32.024000 78 " " A H 2 "ALA " " CB " 6 0 2 1 17.24 4450 79 + 4451 43 -9.713000 -35.640000 30.566000 78 " " A H 2 "ALA " " H " 1 0 2 1 22.03 4451 79 + 4452 41 -11.664000 -36.687000 32.552000 78 " " A H 2 "ALA " " HA " 1 0 2 1 19.92 4452 79 + 4453 41 -12.706000 -34.486000 32.371000 78 " " A H 2 "ALA " " HB1" 1 0 2 1 17.24 4453 79 + 4454 41 -10.987000 -34.356000 32.815000 78 " " A H 2 "ALA " " HB2" 1 0 2 1 17.24 4454 79 + 4455 41 -11.503000 -34.016000 31.146000 78 " " A H 2 "ALA " " HB3" 1 0 2 1 17.24 4455 79 + 4456 25 -13.659000 -36.890000 30.987000 79 " " Y H 2 "TYR " " N " 7 0 2 1 20.78 4456 80 + 4457 3 -14.695000 -37.318000 30.048000 79 " " Y H 2 "TYR " " CA " 6 0 2 1 19.38 4457 80 + 4458 2 -16.011000 -36.573000 30.269000 79 " " Y H 2 "TYR " " C " 6 0 2 1 20.66 4458 80 + 4459 15 -16.404000 -36.326000 31.407000 79 " " Y H 2 "TYR " " O " 8 0 2 1 21.52 4459 80 + 4460 3 -14.948000 -38.826000 30.179000 79 " " Y H 2 "TYR " " CB " 6 0 2 1 25.13 4460 80 + 4461 2 -13.732000 -39.670000 29.920000 79 " " Y H 2 "TYR " " CG " 6 0 2 1 26.76 4461 80 + 4462 2 -13.402000 -40.066000 28.624000 79 " " Y H 2 "TYR " " CD1" 6 0 2 1 24.75 4462 80 + 4463 2 -12.895000 -40.063000 30.972000 79 " " Y H 2 "TYR " " CD2" 6 0 2 1 29.23 4463 80 + 4464 2 -12.281000 -40.827000 28.377000 79 " " Y H 2 "TYR " " CE1" 6 0 2 1 25.95 4464 80 + 4465 2 -11.770000 -40.825000 30.736000 79 " " Y H 2 "TYR " " CE2" 6 0 2 1 26.74 4465 80 + 4466 2 -11.466000 -41.202000 29.440000 79 " " Y H 2 "TYR " " CZ " 6 0 2 1 28.72 4466 80 + 4467 16 -10.347000 -41.967000 29.198000 79 " " Y H 2 "TYR " " OH " 8 0 2 1 31.53 4467 80 + 4468 43 -13.876000 -36.920000 31.973000 79 " " Y H 2 "TYR " " H " 1 0 2 1 20.78 4468 80 + 4469 41 -14.348000 -37.113000 29.035000 79 " " Y H 2 "TYR " " HA " 1 0 2 1 19.38 4469 80 + 4470 41 -15.744000 -39.120000 29.495000 79 " " Y H 2 "TYR " " HB3" 1 0 2 1 25.13 4470 80 + 4471 41 -15.333000 -39.043000 31.175000 79 " " Y H 2 "TYR " " HB2" 1 0 2 1 25.13 4471 80 + 4472 41 -14.030000 -39.776000 27.794000 79 " " Y H 2 "TYR " " HD1" 1 0 2 1 24.75 4472 80 + 4473 41 -13.127000 -39.769000 31.985000 79 " " Y H 2 "TYR " " HD2" 1 0 2 1 29.23 4473 80 + 4474 41 -12.043000 -41.126000 27.367000 79 " " Y H 2 "TYR " " HE1" 1 0 2 1 25.95 4474 80 + 4475 41 -11.136000 -41.122000 31.559000 79 " " Y H 2 "TYR " " HE2" 1 0 2 1 26.74 4475 80 + 4476 42 -9.674000 -41.766000 29.852000 79 " " Y H 2 "TYR " " HH " 1 0 2 1 31.53 4476 80 + 4477 25 -16.687000 -36.237000 29.174000 80 " " L H 2 "LEU " " N " 7 0 2 1 21.54 4477 81 + 4478 3 -18.041000 -35.680000 29.220000 80 " " L H 2 "LEU " " CA " 6 0 2 1 17.25 4478 81 + 4479 2 -18.985000 -36.608000 28.454000 80 " " L H 2 "LEU " " C " 6 0 2 1 19.44 4479 81 + 4480 15 -18.790000 -36.863000 27.261000 80 " " L H 2 "LEU " " O " 8 0 2 1 18.77 4480 81 + 4481 3 -18.092000 -34.270000 28.611000 80 " " L H 2 "LEU " " CB " 6 0 2 1 19.02 4481 81 + 4482 3 -19.478000 -33.606000 28.511000 80 " " L H 2 "LEU " " CG " 6 0 2 1 19.72 4482 81 + 4483 3 -20.133000 -33.401000 29.883000 80 " " L H 2 "LEU " " CD1" 6 0 2 1 22.26 4483 81 + 4484 3 -19.390000 -32.263000 27.728000 80 " " L H 2 "LEU " " CD2" 6 0 2 1 17.84 4484 81 + 4485 43 -16.268000 -36.363000 28.264000 80 " " L H 2 "LEU " " H " 1 0 2 1 21.54 4485 81 + 4486 41 -18.365000 -35.627000 30.259000 80 " " L H 2 "LEU " " HA " 1 0 2 1 17.25 4486 81 + 4487 41 -17.631000 -34.289000 27.623000 80 " " L H 2 "LEU " " HB3" 1 0 2 1 19.02 4487 81 + 4488 41 -17.420000 -33.615000 29.166000 80 " " L H 2 "LEU " " HB2" 1 0 2 1 19.02 4488 81 + 4489 41 -20.120000 -34.276000 27.939000 80 " " L H 2 "LEU " " HG " 1 0 2 1 19.72 4489 81 + 4490 41 -21.107000 -32.930000 29.754000 80 " " L H 2 "LEU " "HD11" 1 0 2 1 22.26 4490 81 + 4491 41 -20.259000 -34.366000 30.374000 80 " " L H 2 "LEU " "HD12" 1 0 2 1 22.26 4491 81 + 4492 41 -19.499000 -32.761000 30.497000 80 " " L H 2 "LEU " "HD13" 1 0 2 1 22.26 4492 81 + 4493 41 -20.380000 -31.811000 27.669000 80 " " L H 2 "LEU " "HD21" 1 0 2 1 17.84 4493 81 + 4494 41 -18.711000 -31.584000 28.245000 80 " " L H 2 "LEU " "HD22" 1 0 2 1 17.84 4494 81 + 4495 41 -19.017000 -32.452000 26.721000 80 " " L H 2 "LEU " "HD23" 1 0 2 1 17.84 4495 81 + 4496 25 -19.983000 -37.132000 29.158000 81 " " E H 2 "GLU " " N " 7 0 2 1 20.82 4496 82 + 4497 3 -20.988000 -37.987000 28.553000 81 " " E H 2 "GLU " " CA " 6 0 2 1 21.71 4497 82 + 4498 2 -22.317000 -37.252000 28.490000 81 " " E H 2 "GLU " " C " 6 0 2 1 23.67 4498 82 + 4499 15 -22.831000 -36.778000 29.505000 81 " " E H 2 "GLU " " O " 8 0 2 1 25.6 4499 82 + 4500 3 -21.137000 -39.306000 29.318000 81 " " E H 2 "GLU " " CB " 6 0 2 1 22.97 4500 82 + 4501 3 -22.225000 -40.219000 28.736000 81 " " E H 2 "GLU " " CG " 6 0 2 1 27.45 4501 82 + 4502 2 -22.052000 -41.697000 29.085000 81 " " E H 2 "GLU " " CD " 6 0 2 1 34.03 4502 82 + 4503 15 -21.587000 -42.012000 30.203000 81 " " E H 2 "GLU " " OE1" 8 0 2 1 35.45 4503 82 + 4504 18 -22.404000 -42.547000 28.232000 81 " " E H 2 "GLU " " OE2" 8 -1 2 1 36.56 4504 82 + 4505 43 -20.059000 -36.939000 30.146000 81 " " E H 2 "GLU " " H " 1 0 2 1 20.82 4505 82 + 4506 41 -20.675000 -38.216000 27.534000 81 " " E H 2 "GLU " " HA " 1 0 2 1 21.71 4506 82 + 4507 41 -21.363000 -39.095000 30.363000 81 " " E H 2 "GLU " " HB3" 1 0 2 1 22.97 4507 82 + 4508 41 -20.183000 -39.834000 29.318000 81 " " E H 2 "GLU " " HB2" 1 0 2 1 22.97 4508 82 + 4509 41 -22.251000 -40.104000 27.652000 81 " " E H 2 "GLU " " HG3" 1 0 2 1 27.45 4509 82 + 4510 41 -23.203000 -39.879000 29.078000 81 " " E H 2 "GLU " " HG2" 1 0 2 1 27.45 4510 82 + 4511 25 -22.860000 -37.154000 27.283000 82 " " L H 2 "LEU " " N " 7 0 2 1 22.4 4511 83 + 4512 3 -24.136000 -36.493000 27.047000 82 " " L H 2 "LEU " " CA " 6 0 2 1 22.09 4512 83 + 4513 2 -25.123000 -37.557000 26.615000 82 " " L H 2 "LEU " " C " 6 0 2 1 23.5 4513 83 + 4514 15 -24.887000 -38.259000 25.640000 82 " " L H 2 "LEU " " O " 8 0 2 1 22.24 4514 83 + 4515 3 -23.985000 -35.428000 25.953000 82 " " L H 2 "LEU " " CB " 6 0 2 1 24.99 4515 83 + 4516 3 -22.894000 -34.383000 26.199000 82 " " L H 2 "LEU " " CG " 6 0 2 1 26.23 4516 83 + 4517 3 -22.503000 -33.679000 24.899000 82 " " L H 2 "LEU " " CD1" 6 0 2 1 27.3 4517 83 + 4518 3 -23.347000 -33.393000 27.244000 82 " " L H 2 "LEU " " CD2" 6 0 2 1 24.23 4518 83 + 4519 43 -22.386000 -37.547000 26.482000 82 " " L H 2 "LEU " " H " 1 0 2 1 22.4 4519 83 + 4520 41 -24.482000 -36.025000 27.969000 82 " " L H 2 "LEU " " HA " 1 0 2 1 22.09 4520 83 + 4521 41 -24.940000 -34.924000 25.807000 82 " " L H 2 "LEU " " HB3" 1 0 2 1 24.99 4521 83 + 4522 41 -23.805000 -35.918000 24.996000 82 " " L H 2 "LEU " " HB2" 1 0 2 1 24.99 4522 83 + 4523 41 -22.013000 -34.898000 26.582000 82 " " L H 2 "LEU " " HG " 1 0 2 1 26.23 4523 83 + 4524 41 -21.726000 -32.942000 25.104000 82 " " L H 2 "LEU " "HD11" 1 0 2 1 27.3 4524 83 + 4525 41 -22.128000 -34.413000 24.186000 82 " " L H 2 "LEU " "HD12" 1 0 2 1 27.3 4525 83 + 4526 41 -23.376000 -33.179000 24.479000 82 " " L H 2 "LEU " "HD13" 1 0 2 1 27.3 4526 83 + 4527 41 -22.562000 -32.655000 27.410000 82 " " L H 2 "LEU " "HD21" 1 0 2 1 24.23 4527 83 + 4528 41 -24.251000 -32.890000 26.901000 82 " " L H 2 "LEU " "HD22" 1 0 2 1 24.23 4528 83 + 4529 41 -23.555000 -33.918000 28.176000 82 " " L H 2 "LEU " "HD23" 1 0 2 1 24.23 4529 83 + 4530 25 -26.219000 -37.677000 27.353000 82 "A" A H 2 "ALA " " N " 7 0 0 1 23.07 4530 84 + 4531 3 -27.179000 -38.745000 27.139000 82 "A" A H 2 "ALA " " CA " 6 0 0 1 20.24 4531 84 + 4532 2 -28.380000 -38.244000 26.351000 82 "A" A H 2 "ALA " " C " 6 0 0 1 18.28 4532 84 + 4533 15 -28.635000 -37.036000 26.297000 82 "A" A H 2 "ALA " " O " 8 0 0 1 19.93 4533 84 + 4534 3 -27.616000 -39.318000 28.477000 82 "A" A H 2 "ALA " " CB " 6 0 0 1 22.54 4534 84 + 4535 43 -26.406000 -37.013000 28.091000 82 "A" A H 2 "ALA " " H " 1 0 0 1 23.07 4535 84 + 4536 41 -26.695000 -39.536000 26.566000 82 "A" A H 2 "ALA " " HA " 1 0 0 1 20.24 4536 84 + 4537 41 -28.336000 -40.119000 28.312000 82 "A" A H 2 "ALA " " HB1" 1 0 0 1 22.54 4537 84 + 4538 41 -26.748000 -39.714000 29.004000 82 "A" A H 2 "ALA " " HB2" 1 0 0 1 22.54 4538 84 + 4539 41 -28.078000 -38.533000 29.076000 82 "A" A H 2 "ALA " " HB3" 1 0 0 1 22.54 4539 84 + 4540 25 -29.077000 -39.178000 25.713000 82 "B" R H 2 "ARG " " N " 7 0 0 1 21.32 4540 85 + 4541 3 -30.400000 -38.940000 25.125000 82 "B" R H 2 "ARG " " CA " 6 0 0 1 27.25 4541 85 + 4542 2 -30.390000 -37.757000 24.164000 82 "B" R H 2 "ARG " " C " 6 0 0 1 23.92 4542 85 + 4543 15 -31.193000 -36.822000 24.273000 82 "B" R H 2 "ARG " " O " 8 0 0 1 23.63 4543 85 + 4544 3 -31.454000 -38.759000 26.222000 82 "B" R H 2 "ARG " " CB " 6 0 0 1 28.9 4544 85 + 4545 3 -31.717000 -40.015000 27.036000 82 "B" R H 2 "ARG " " CG " 6 0 0 1 33.67 4545 85 + 4546 3 -32.827000 -39.790000 28.060000 82 "B" R H 2 "ARG " " CD " 6 0 0 1 35.48 4546 85 + 4547 25 -32.442000 -38.765000 29.030000 82 "B" R H 2 "ARG " " NE " 7 0 0 1 39.43 4547 85 + 4548 2 -31.625000 -38.975000 30.059000 82 "B" R H 2 "ARG " " CZ " 6 0 0 1 43.49 4548 85 + 4549 25 -31.105000 -40.180000 30.275000 82 "B" R H 2 "ARG " " NH1" 7 0 0 1 41.7 4549 85 + 4550 31 -31.330000 -37.974000 30.878000 82 "B" R H 2 "ARG " " NH2" 7 1 0 1 46.09 4550 85 + 4551 43 -28.700000 -40.110000 25.613000 82 "B" R H 2 "ARG " " H " 1 0 0 1 21.32 4551 85 + 4552 41 -30.670000 -39.827000 24.552000 82 "B" R H 2 "ARG " " HA " 1 0 0 1 27.25 4552 85 + 4553 41 -32.387000 -38.417000 25.774000 82 "B" R H 2 "ARG " " HB3" 1 0 0 1 28.9 4553 85 + 4554 41 -31.147000 -37.954000 26.889000 82 "B" R H 2 "ARG " " HB2" 1 0 0 1 28.9 4554 85 + 4555 41 -30.803000 -40.312000 27.551000 82 "B" R H 2 "ARG " " HG3" 1 0 0 1 33.67 4555 85 + 4556 41 -32.000000 -40.828000 26.367000 82 "B" R H 2 "ARG " " HG2" 1 0 0 1 33.67 4556 85 + 4557 41 -33.034000 -40.724000 28.582000 82 "B" R H 2 "ARG " " HD3" 1 0 0 1 35.48 4557 85 + 4558 41 -33.737000 -39.480000 27.546000 82 "B" R H 2 "ARG " " HD2" 1 0 0 1 35.48 4558 85 + 4559 43 -32.840000 -37.849000 28.880000 82 "B" R H 2 "ARG " " HE " 1 0 0 1 39.43 4559 85 + 4560 43 -30.486000 -40.330000 31.059000 82 "B" R H 2 "ARG " "HH12" 1 0 0 1 41.7 4560 85 + 4561 43 -31.329000 -40.945000 29.655000 82 "B" R H 2 "ARG " "HH11" 1 0 0 1 41.7 4561 85 + 4562 44 -30.710000 -38.128000 31.661000 82 "B" R H 2 "ARG " "HH22" 1 0 0 1 46.09 4562 85 + 4563 44 -31.725000 -37.058000 30.719000 82 "B" R H 2 "ARG " "HH21" 1 0 0 1 46.09 4563 85 + 4564 25 -29.466000 -37.812000 23.216000 82 "C" L H 2 "LEU " " N " 7 0 0 1 22.78 4564 86 + 4565 3 -29.210000 -36.684000 22.333000 82 "C" L H 2 "LEU " " CA " 6 0 0 1 22.47 4565 86 + 4566 2 -30.396000 -36.309000 21.436000 82 "C" L H 2 "LEU " " C " 6 0 0 1 18.42 4566 86 + 4567 15 -31.117000 -37.166000 20.939000 82 "C" L H 2 "LEU " " O " 8 0 0 1 18.08 4567 86 + 4568 3 -27.946000 -36.931000 21.503000 82 "C" L H 2 "LEU " " CB " 6 0 0 1 22.08 4568 86 + 4569 3 -26.646000 -37.130000 22.290000 82 "C" L H 2 "LEU " " CG " 6 0 0 1 25.81 4569 86 + 4570 3 -25.517000 -37.499000 21.352000 82 "C" L H 2 "LEU " " CD1" 6 0 0 1 30.2 4570 86 + 4571 3 -26.267000 -35.904000 23.113000 82 "C" L H 2 "LEU " " CD2" 6 0 0 1 22.88 4571 86 + 4572 43 -28.919000 -38.652000 23.092000 82 "C" L H 2 "LEU " " H " 1 0 0 1 22.78 4572 86 + 4573 41 -29.008000 -35.822000 22.969000 82 "C" L H 2 "LEU " " HA " 1 0 0 1 22.47 4573 86 + 4574 41 -27.816000 -36.113000 20.795000 82 "C" L H 2 "LEU " " HB3" 1 0 0 1 22.08 4574 86 + 4575 41 -28.106000 -37.790000 20.851000 82 "C" L H 2 "LEU " " HB2" 1 0 0 1 22.08 4575 86 + 4576 41 -26.795000 -37.962000 22.978000 82 "C" L H 2 "LEU " " HG " 1 0 0 1 25.81 4576 86 + 4577 41 -24.599000 -37.637000 21.924000 82 "C" L H 2 "LEU " "HD11" 1 0 0 1 30.2 4577 86 + 4578 41 -25.764000 -38.425000 20.832000 82 "C" L H 2 "LEU " "HD12" 1 0 0 1 30.2 4578 86 + 4579 41 -25.374000 -36.701000 20.624000 82 "C" L H 2 "LEU " "HD13" 1 0 0 1 30.2 4579 86 + 4580 41 -25.339000 -36.099000 23.650000 82 "C" L H 2 "LEU " "HD21" 1 0 0 1 22.88 4580 86 + 4581 41 -26.130000 -35.049000 22.451000 82 "C" L H 2 "LEU " "HD22" 1 0 0 1 22.88 4581 86 + 4582 41 -27.061000 -35.686000 23.827000 82 "C" L H 2 "LEU " "HD23" 1 0 0 1 22.88 4582 86 + 4583 25 -30.586000 -35.005000 21.266000 83 " " T H 2 "THR " " N " 7 0 0 1 21.33 4583 87 + 4584 3 -31.550000 -34.452000 20.322000 83 " " T H 2 "THR " " CA " 6 0 0 1 23.57 4584 87 + 4585 2 -30.820000 -33.452000 19.417000 83 " " T H 2 "THR " " C " 6 0 0 1 25.34 4585 87 + 4586 15 -29.629000 -33.179000 19.609000 83 " " T H 2 "THR " " O " 8 0 0 1 20.51 4586 87 + 4587 3 -32.738000 -33.746000 21.046000 83 " " T H 2 "THR " " CB " 6 0 0 1 25.51 4587 87 + 4588 16 -32.268000 -32.614000 21.793000 83 " " T H 2 "THR " " OG1" 8 0 0 1 26.45 4588 87 + 4589 3 -33.448000 -34.705000 21.995000 83 " " T H 2 "THR " " CG2" 6 0 0 1 26.48 4589 87 + 4590 43 -30.048000 -34.342000 21.806000 83 " " T H 2 "THR " " H " 1 0 0 1 21.33 4590 87 + 4591 41 -31.944000 -35.261000 19.707000 83 " " T H 2 "THR " " HA " 1 0 0 1 23.57 4591 87 + 4592 41 -33.451000 -33.401000 20.297000 83 " " T H 2 "THR " " HB " 1 0 0 1 25.51 4592 87 + 4593 42 -31.705000 -32.915000 22.510000 83 " " T H 2 "THR " " HG1" 1 0 0 1 26.45 4593 87 + 4594 41 -34.272000 -34.187000 22.486000 83 " " T H 2 "THR " "HG21" 1 0 0 1 26.48 4594 87 + 4595 41 -33.837000 -35.553000 21.431000 83 " " T H 2 "THR " "HG22" 1 0 0 1 26.48 4595 87 + 4596 41 -32.743000 -35.061000 22.747000 83 " " T H 2 "THR " "HG23" 1 0 0 1 26.48 4596 87 + 4597 25 -31.534000 -32.912000 18.433000 84 " " S H 2 "SER " " N " 7 0 0 1 27.22 4597 88 + 4598 3 -31.006000 -31.850000 17.563000 84 " " S H 2 "SER " " CA " 6 0 0 1 28.75 4598 88 + 4599 2 -30.392000 -30.690000 18.347000 84 " " S H 2 "SER " " C " 6 0 0 1 30.21 4599 88 + 4600 15 -29.354000 -30.153000 17.945000 84 " " S H 2 "SER " " O " 8 0 0 1 31.61 4600 88 + 4601 3 -32.095000 -31.339000 16.610000 84 " " S H 2 "SER " " CB " 6 0 0 1 32.37 4601 88 + 4602 16 -33.194000 -30.798000 17.328000 84 " " S H 2 "SER " " OG " 8 0 0 1 37.25 4602 88 + 4603 43 -32.477000 -33.230000 18.260000 84 " " S H 2 "SER " " H " 1 0 0 1 27.22 4603 88 + 4604 41 -30.216000 -32.288000 16.953000 84 " " S H 2 "SER " " HA " 1 0 0 1 28.75 4604 88 + 4605 41 -32.441000 -32.159000 15.981000 84 " " S H 2 "SER " " HB3" 1 0 0 1 32.37 4605 88 + 4606 41 -31.676000 -30.573000 15.957000 84 " " S H 2 "SER " " HB2" 1 0 0 1 32.37 4606 88 + 4607 42 -33.859000 -30.487000 16.709000 84 " " S H 2 "SER " " HG " 1 0 0 1 37.25 4607 88 + 4608 25 -31.009000 -30.323000 19.469000 85 " " E H 2 "GLU " " N " 7 0 0 1 29.02 4608 89 + 4609 3 -30.468000 -29.259000 20.332000 85 " " E H 2 "GLU " " CA " 6 0 0 1 33.73 4609 89 + 4610 2 -29.022000 -29.532000 20.772000 85 " " E H 2 "GLU " " C " 6 0 0 1 27.92 4610 89 + 4611 15 -28.297000 -28.627000 21.201000 85 " " E H 2 "GLU " " O " 8 0 0 1 25.65 4611 89 + 4612 3 -31.354000 -29.049000 21.575000 85 " " E H 2 "GLU " " CB " 6 0 0 1 39.76 4612 89 + 4613 3 -32.871000 -29.145000 21.342000 85 " " E H 2 "GLU " " CG " 6 0 0 1 49.05 4613 89 + 4614 2 -33.456000 -27.949000 20.596000 85 " " E H 2 "GLU " " CD " 6 0 0 1 55.47 4614 89 + 4615 15 -32.754000 -26.919000 20.452000 85 " " E H 2 "GLU " " OE1" 8 0 0 1 59.41 4615 89 + 4616 18 -34.628000 -28.041000 20.157000 85 " " E H 2 "GLU " " OE2" 8 -1 0 1 55.4 4616 89 + 4617 43 -31.868000 -30.777000 19.745000 85 " " E H 2 "GLU " " H " 1 0 0 1 29.02 4617 89 + 4618 41 -30.472000 -28.331000 19.759000 85 " " E H 2 "GLU " " HA " 1 0 0 1 33.73 4618 89 + 4619 41 -31.120000 -28.084000 22.025000 85 " " E H 2 "GLU " " HB3" 1 0 0 1 39.76 4619 89 + 4620 41 -31.063000 -29.760000 22.348000 85 " " E H 2 "GLU " " HB2" 1 0 0 1 39.76 4620 89 + 4621 41 -33.378000 -29.256000 22.301000 85 " " E H 2 "GLU " " HG3" 1 0 0 1 49.05 4621 89 + 4622 41 -33.095000 -30.059000 20.792000 85 " " E H 2 "GLU " " HG2" 1 0 0 1 49.05 4622 89 + 4623 25 -28.598000 -30.786000 20.676000 86 " " D H 2 "ASP " " N " 7 0 0 1 24.69 4623 90 + 4624 3 -27.296000 -31.165000 21.215000 86 " " D H 2 "ASP " " CA " 6 0 0 1 20.37 4624 90 + 4625 2 -26.159000 -31.079000 20.192000 86 " " D H 2 "ASP " " C " 6 0 0 1 18.42 4625 90 + 4626 15 -24.997000 -31.162000 20.571000 86 " " D H 2 "ASP " " O " 8 0 0 1 19.03 4626 90 + 4627 3 -27.376000 -32.550000 21.857000 86 " " D H 2 "ASP " " CB " 6 0 0 1 25.61 4627 90 + 4628 2 -28.298000 -32.574000 23.068000 86 " " D H 2 "ASP " " CG " 6 0 0 1 28.34 4628 90 + 4629 15 -28.159000 -31.698000 23.950000 86 " " D H 2 "ASP " " OD1" 8 0 0 1 29.36 4629 90 + 4630 18 -29.167000 -33.466000 23.140000 86 " " D H 2 "ASP " " OD2" 8 -1 0 1 26.62 4630 90 + 4631 43 -29.177000 -31.482000 20.229000 86 " " D H 2 "ASP " " H " 1 0 0 1 24.69 4631 90 + 4632 41 -27.063000 -30.458000 22.011000 86 " " D H 2 "ASP " " HA " 1 0 0 1 20.37 4632 90 + 4633 41 -26.377000 -32.869000 22.155000 86 " " D H 2 "ASP " " HB3" 1 0 0 1 25.61 4633 90 + 4634 41 -27.728000 -33.272000 21.120000 86 " " D H 2 "ASP " " HB2" 1 0 0 1 25.61 4634 90 + 4635 25 -26.488000 -30.916000 18.907000 87 " " S H 2 "SER " " N " 7 0 0 1 19.58 4635 91 + 4636 3 -25.442000 -30.668000 17.892000 87 " " S H 2 "SER " " CA " 6 0 0 1 21.06 4636 91 + 4637 2 -24.777000 -29.321000 18.164000 87 " " S H 2 "SER " " C " 6 0 0 1 20.98 4637 91 + 4638 15 -25.452000 -28.271000 18.153000 87 " " S H 2 "SER " " O " 8 0 0 1 18.43 4638 91 + 4639 3 -26.013000 -30.702000 16.480000 87 " " S H 2 "SER " " CB " 6 0 0 1 20.66 4639 91 + 4640 16 -26.586000 -31.958000 16.195000 87 " " S H 2 "SER " " OG " 8 0 0 1 18.57 4640 91 + 4641 43 -27.456000 -30.962000 18.624000 87 " " S H 2 "SER " " H " 1 0 0 1 19.58 4641 91 + 4642 41 -24.687000 -31.449000 17.977000 87 " " S H 2 "SER " " HA " 1 0 0 1 21.06 4642 91 + 4643 41 -25.219000 -30.494000 15.762000 87 " " S H 2 "SER " " HB3" 1 0 0 1 20.66 4643 91 + 4644 41 -26.771000 -29.925000 16.376000 87 " " S H 2 "SER " " HB2" 1 0 0 1 20.66 4644 91 + 4645 42 -27.319000 -31.845000 15.585000 87 " " S H 2 "SER " " HG " 1 0 0 1 18.57 4645 91 + 4646 25 -23.469000 -29.356000 18.427000 88 " " A H 2 "ALA " " N " 7 0 2 1 17.62 4646 92 + 4647 3 -22.698000 -28.176000 18.847000 88 " " A H 2 "ALA " " CA " 6 0 2 1 17.91 4647 92 + 4648 2 -21.223000 -28.537000 18.951000 88 " " A H 2 "ALA " " C " 6 0 2 1 20.6 4648 92 + 4649 15 -20.853000 -29.693000 18.791000 88 " " A H 2 "ALA " " O " 8 0 2 1 19.99 4649 92 + 4650 3 -23.207000 -27.660000 20.216000 88 " " A H 2 "ALA " " CB " 6 0 2 1 18.42 4650 92 + 4651 43 -22.960000 -30.224000 18.341000 88 " " A H 2 "ALA " " H " 1 0 2 1 17.62 4651 92 + 4652 41 -22.820000 -27.389000 18.103000 88 " " A H 2 "ALA " " HA " 1 0 2 1 17.91 4652 92 + 4653 41 -22.627000 -26.787000 20.514000 88 " " A H 2 "ALA " " HB1" 1 0 2 1 18.42 4653 92 + 4654 41 -24.259000 -27.386000 20.133000 88 " " A H 2 "ALA " " HB2" 1 0 2 1 18.42 4654 92 + 4655 41 -23.094000 -28.444000 20.965000 88 " " A H 2 "ALA " " HB3" 1 0 2 1 18.42 4655 92 + 4656 25 -20.392000 -27.530000 19.210000 89 " " I H 2 "ILE " " N " 7 0 2 1 19.81 4656 93 + 4657 3 -19.010000 -27.721000 19.591000 89 " " I H 2 "ILE " " CA " 6 0 2 1 19.42 4657 93 + 4658 2 -18.971000 -27.757000 21.113000 89 " " I H 2 "ILE " " C " 6 0 2 1 18.21 4658 93 + 4659 15 -19.628000 -26.958000 21.779000 89 " " I H 2 "ILE " " O " 8 0 2 1 23.57 4659 93 + 4660 3 -18.105000 -26.579000 19.050000 89 " " I H 2 "ILE " " CB " 6 0 2 1 21.51 4660 93 + 4661 3 -18.151000 -26.568000 17.512000 89 " " I H 2 "ILE " " CG1" 6 0 2 1 24.67 4661 93 + 4662 3 -16.665000 -26.721000 19.586000 89 " " I H 2 "ILE " " CG2" 6 0 2 1 22.23 4662 93 + 4663 3 -17.486000 -25.343000 16.859000 89 " " I H 2 "ILE " " CD1" 6 0 2 1 31.46 4663 93 + 4664 43 -20.718000 -26.576000 19.144000 89 " " I H 2 "ILE " " H " 1 0 2 1 19.81 4664 93 + 4665 41 -18.658000 -28.675000 19.200000 89 " " I H 2 "ILE " " HA " 1 0 2 1 19.42 4665 93 + 4666 41 -18.507000 -25.631000 19.407000 89 " " I H 2 "ILE " " HB " 1 0 2 1 21.51 4666 93 + 4667 41 -19.188000 -26.635000 17.181000 89 " " I H 2 "ILE " "HG13" 1 0 2 1 24.67 4667 93 + 4668 41 -17.686000 -27.477000 17.131000 89 " " I H 2 "ILE " "HG12" 1 0 2 1 24.67 4668 93 + 4669 41 -16.049000 -25.911000 19.194000 89 " " I H 2 "ILE " "HG21" 1 0 2 1 22.23 4669 93 + 4670 41 -16.676000 -26.675000 20.675000 89 " " I H 2 "ILE " "HG22" 1 0 2 1 22.23 4670 93 + 4671 41 -16.251000 -27.678000 19.268000 89 " " I H 2 "ILE " "HG23" 1 0 2 1 22.23 4671 93 + 4672 41 -17.566000 -25.420000 15.775000 89 " " I H 2 "ILE " "HD11" 1 0 2 1 31.46 4672 93 + 4673 41 -17.986000 -24.435000 17.196000 89 " " I H 2 "ILE " "HD12" 1 0 2 1 31.46 4673 93 + 4674 41 -16.434000 -25.305000 17.143000 89 " " I H 2 "ILE " "HD13" 1 0 2 1 31.46 4674 93 + 4675 25 -18.233000 -28.720000 21.652000 90 " " Y H 2 "TYR " " N " 7 0 2 1 19.52 4675 94 + 4676 3 -18.045000 -28.842000 23.094000 90 " " Y H 2 "TYR " " CA " 6 0 2 1 18.72 4676 94 + 4677 2 -16.573000 -28.675000 23.407000 90 " " Y H 2 "TYR " " C " 6 0 2 1 21.3 4677 94 + 4678 15 -15.717000 -29.368000 22.814000 90 " " Y H 2 "TYR " " O " 8 0 2 1 21.24 4678 94 + 4679 3 -18.570000 -30.198000 23.603000 90 " " Y H 2 "TYR " " CB " 6 0 2 1 20.99 4679 94 + 4680 2 -20.064000 -30.330000 23.443000 90 " " Y H 2 "TYR " " CG " 6 0 2 1 19.69 4680 94 + 4681 2 -20.620000 -30.810000 22.254000 90 " " Y H 2 "TYR " " CD1" 6 0 2 1 18.68 4681 94 + 4682 2 -20.930000 -29.942000 24.476000 90 " " Y H 2 "TYR " " CD2" 6 0 2 1 20.33 4682 94 + 4683 2 -22.021000 -30.912000 22.099000 90 " " Y H 2 "TYR " " CE1" 6 0 2 1 18.78 4683 94 + 4684 2 -22.311000 -30.032000 24.333000 90 " " Y H 2 "TYR " " CE2" 6 0 2 1 19.8 4684 94 + 4685 2 -22.850000 -30.523000 23.149000 90 " " Y H 2 "TYR " " CZ " 6 0 2 1 17.36 4685 94 + 4686 16 -24.216000 -30.612000 23.010000 90 " " Y H 2 "TYR " " OH " 8 0 2 1 17.63 4686 94 + 4687 43 -17.779000 -29.400000 21.059000 90 " " Y H 2 "TYR " " H " 1 0 2 1 19.52 4687 94 + 4688 41 -18.600000 -28.044000 23.588000 90 " " Y H 2 "TYR " " HA " 1 0 2 1 18.72 4688 94 + 4689 41 -18.306000 -30.318000 24.654000 90 " " Y H 2 "TYR " " HB3" 1 0 2 1 20.99 4689 94 + 4690 41 -18.075000 -31.004000 23.062000 90 " " Y H 2 "TYR " " HB2" 1 0 2 1 20.99 4690 94 + 4691 41 -19.977000 -31.109000 21.439000 90 " " Y H 2 "TYR " " HD1" 1 0 2 1 18.68 4691 94 + 4692 41 -20.528000 -29.565000 25.405000 90 " " Y H 2 "TYR " " HD2" 1 0 2 1 20.33 4692 94 + 4693 41 -22.436000 -31.288000 21.175000 90 " " Y H 2 "TYR " " HE1" 1 0 2 1 18.78 4693 94 + 4694 41 -22.959000 -29.721000 25.139000 90 " " Y H 2 "TYR " " HE2" 1 0 2 1 19.8 4694 94 + 4695 42 -24.433000 -30.815000 22.097000 90 " " Y H 2 "TYR " " HH " 1 0 2 1 17.63 4695 94 + 4696 25 -16.273000 -27.745000 24.320000 91 " " Y H 2 "TYR " " N " 7 0 2 1 18.08 4696 95 + 4697 3 -14.913000 -27.514000 24.773000 91 " " Y H 2 "TYR " " CA " 6 0 2 1 21.17 4697 95 + 4698 2 -14.696000 -28.034000 26.179000 91 " " Y H 2 "TYR " " C " 6 0 2 1 22.46 4698 95 + 4699 15 -15.591000 -27.943000 27.022000 91 " " Y H 2 "TYR " " O " 8 0 2 1 21.16 4699 95 + 4700 3 -14.611000 -26.025000 24.844000 91 " " Y H 2 "TYR " " CB " 6 0 2 1 19.43 4700 95 + 4701 2 -14.598000 -25.309000 23.542000 91 " " Y H 2 "TYR " " CG " 6 0 2 1 21.4 4701 95 + 4702 2 -13.485000 -25.379000 22.705000 91 " " Y H 2 "TYR " " CD1" 6 0 2 1 22.84 4702 95 + 4703 2 -15.681000 -24.508000 23.159000 91 " " Y H 2 "TYR " " CD2" 6 0 2 1 22.76 4703 95 + 4704 2 -13.463000 -24.696000 21.487000 91 " " Y H 2 "TYR " " CE1" 6 0 2 1 23.74 4704 95 + 4705 2 -15.670000 -23.829000 21.949000 91 " " Y H 2 "TYR " " CE2" 6 0 2 1 23.77 4705 95 + 4706 2 -14.551000 -23.926000 21.124000 91 " " Y H 2 "TYR " " CZ " 6 0 2 1 24.64 4706 95 + 4707 16 -14.517000 -23.243000 19.926000 91 " " Y H 2 "TYR " " OH " 8 0 2 1 27.32 4707 95 + 4708 43 -17.005000 -27.174000 24.719000 91 " " Y H 2 "TYR " " H " 1 0 2 1 18.08 4708 95 + 4709 41 -14.213000 -27.998000 24.092000 91 " " Y H 2 "TYR " " HA " 1 0 2 1 21.17 4709 95 + 4710 41 -13.656000 -25.875000 25.347000 91 " " Y H 2 "TYR " " HB3" 1 0 2 1 19.43 4710 95 + 4711 41 -15.326000 -25.544000 25.512000 91 " " Y H 2 "TYR " " HB2" 1 0 2 1 19.43 4711 95 + 4712 41 -12.627000 -25.966000 22.996000 91 " " Y H 2 "TYR " " HD1" 1 0 2 1 22.84 4712 95 + 4713 41 -16.539000 -24.413000 23.808000 91 " " Y H 2 "TYR " " HD2" 1 0 2 1 22.76 4713 95 + 4714 41 -12.602000 -24.773000 20.840000 91 " " Y H 2 "TYR " " HE1" 1 0 2 1 23.74 4714 95 + 4715 41 -16.522000 -23.234000 21.656000 91 " " Y H 2 "TYR " " HE2" 1 0 2 1 23.77 4715 95 + 4716 42 -15.336000 -22.756000 19.811000 91 " " Y H 2 "TYR " " HH " 1 0 2 1 27.32 4716 95 + 4717 25 -13.495000 -28.531000 26.444000 92 " " C H 2 "CYS " " N " 7 0 2 1 19.29 4717 96 + 4718 3 -13.015000 -28.559000 27.840000 92 " " C H 2 "CYS " " CA " 6 0 2 1 19.08 4718 96 + 4719 2 -12.116000 -27.327000 28.050000 92 " " C H 2 "CYS " " C " 6 0 2 1 23.07 4719 96 + 4720 15 -11.537000 -26.809000 27.105000 92 " " C H 2 "CYS " " O " 8 0 2 1 21.31 4720 96 + 4721 3 -12.259000 -29.844000 28.148000 92 " " C H 2 "CYS " " CB " 6 0 2 1 22.09 4721 96 + 4722 49 -10.777000 -30.115000 27.159000 92 " " C H 2 "CYS " " SG " 16 0 2 1 25.32 4722 96 + 4723 43 -12.919000 -28.886000 25.694000 92 " " C H 2 "CYS " " H " 1 0 2 1 19.29 4723 96 + 4724 41 -13.873000 -28.487000 28.509000 92 " " C H 2 "CYS " " HA " 1 0 2 1 19.08 4724 96 + 4725 41 -12.931000 -30.694000 28.031000 92 " " C H 2 "CYS " " HB3" 1 0 2 1 22.09 4725 96 + 4726 41 -11.995000 -29.862000 29.205000 92 " " C H 2 "CYS " " HB2" 1 0 2 1 22.09 4726 96 + 4727 25 -12.019000 -26.850000 29.285000 93 " " A H 2 "ALA " " N " 7 0 2 1 22.35 4727 97 + 4728 3 -11.232000 -25.658000 29.575000 93 " " A H 2 "ALA " " CA " 6 0 2 1 22.83 4728 97 + 4729 2 -10.787000 -25.740000 31.026000 93 " " A H 2 "ALA " " C " 6 0 2 1 23.8 4729 97 + 4730 15 -11.549000 -26.200000 31.881000 93 " " A H 2 "ALA " " O " 8 0 2 1 22.27 4730 97 + 4731 3 -12.055000 -24.391000 29.325000 93 " " A H 2 "ALA " " CB " 6 0 2 1 21.82 4731 97 + 4732 43 -12.496000 -27.315000 30.045000 93 " " A H 2 "ALA " " H " 1 0 2 1 22.35 4732 97 + 4733 41 -10.352000 -25.645000 28.932000 93 " " A H 2 "ALA " " HA " 1 0 2 1 22.83 4733 97 + 4734 41 -11.448000 -23.513000 29.548000 93 " " A H 2 "ALA " " HB1" 1 0 2 1 21.82 4734 97 + 4735 41 -12.368000 -24.360000 28.281000 93 " " A H 2 "ALA " " HB2" 1 0 2 1 21.82 4735 97 + 4736 41 -12.935000 -24.396000 29.968000 93 " " A H 2 "ALA " " HB3" 1 0 2 1 21.82 4736 97 + 4737 25 -9.564000 -25.288000 31.296000 94 " " R H 2 "ARG " " N " 7 0 2 1 19 4737 98 + 4738 3 -8.979000 -25.355000 32.614000 94 " " R H 2 "ARG " " CA " 6 0 2 1 21.71 4738 98 + 4739 2 -9.158000 -24.010000 33.331000 94 " " R H 2 "ARG " " C " 6 0 2 1 25.4 4739 98 + 4740 15 -8.998000 -22.960000 32.715000 94 " " R H 2 "ARG " " O " 8 0 2 1 24.59 4740 98 + 4741 3 -7.478000 -25.622000 32.442000 94 " " R H 2 "ARG " " CB " 6 0 2 1 26.1 4741 98 + 4742 3 -6.734000 -25.970000 33.682000 94 " " R H 2 "ARG " " CG " 6 0 2 1 30.32 4742 98 + 4743 3 -5.230000 -26.007000 33.404000 94 " " R H 2 "ARG " " CD " 6 0 2 1 30.15 4743 98 + 4744 25 -4.598000 -24.684000 33.434000 94 " " R H 2 "ARG " " NE " 7 0 2 1 27.07 4744 98 + 4745 2 -3.311000 -24.496000 33.736000 94 " " R H 2 "ARG " " CZ " 6 0 2 1 26.43 4745 98 + 4746 25 -2.539000 -25.538000 34.015000 94 " " R H 2 "ARG " " NH1" 7 0 2 1 22.83 4746 98 + 4747 31 -2.791000 -23.275000 33.758000 94 " " R H 2 "ARG " " NH2" 7 1 2 1 27.65 4747 98 + 4748 43 -9.004000 -24.877000 30.563000 94 " " R H 2 "ARG " " H " 1 0 2 1 19 4748 98 + 4749 41 -9.441000 -26.155000 33.192000 94 " " R H 2 "ARG " " HA " 1 0 2 1 21.71 4749 98 + 4750 41 -7.010000 -24.757000 31.973000 94 " " R H 2 "ARG " " HB3" 1 0 2 1 26.1 4750 98 + 4751 41 -7.335000 -26.411000 31.704000 94 " " R H 2 "ARG " " HB2" 1 0 2 1 26.1 4751 98 + 4752 41 -7.061000 -26.946000 34.040000 94 " " R H 2 "ARG " " HG3" 1 0 2 1 30.32 4752 98 + 4753 41 -6.943000 -25.227000 34.451000 94 " " R H 2 "ARG " " HG2" 1 0 2 1 30.32 4753 98 + 4754 41 -5.053000 -26.471000 32.434000 94 " " R H 2 "ARG " " HD3" 1 0 2 1 30.15 4754 98 + 4755 41 -4.744000 -26.657000 34.131000 94 " " R H 2 "ARG " " HD2" 1 0 2 1 30.15 4755 98 + 4756 43 -5.185000 -23.893000 33.212000 94 " " R H 2 "ARG " " HE " 1 0 2 1 27.07 4756 98 + 4757 43 -1.565000 -25.398000 34.244000 94 " " R H 2 "ARG " "HH12" 1 0 2 1 22.83 4757 98 + 4758 43 -2.925000 -26.471000 33.999000 94 " " R H 2 "ARG " "HH11" 1 0 2 1 22.83 4758 98 + 4759 44 -1.816000 -23.145000 33.988000 94 " " R H 2 "ARG " "HH22" 1 0 2 1 27.65 4759 98 + 4760 44 -3.370000 -22.476000 33.545000 94 " " R H 2 "ARG " "HH21" 1 0 2 1 27.65 4760 98 + 4761 25 -9.478000 -24.029000 34.620000 95 " " D H 2 "ASP " " N " 7 0 2 1 23.18 4761 99 + 4762 3 -9.310000 -22.797000 35.389000 95 " " D H 2 "ASP " " CA " 6 0 2 1 23.71 4762 99 + 4763 2 -7.900000 -22.753000 35.984000 95 " " D H 2 "ASP " " C " 6 0 2 1 24.19 4763 99 + 4764 15 -7.173000 -23.753000 35.917000 95 " " D H 2 "ASP " " O " 8 0 2 1 26.48 4764 99 + 4765 3 -10.472000 -22.523000 36.375000 95 " " D H 2 "ASP " " CB " 6 0 2 1 25.71 4765 99 + 4766 2 -10.392000 -23.311000 37.673000 95 " " D H 2 "ASP " " CG " 6 0 2 1 28.65 4766 99 + 4767 15 -9.375000 -23.219000 38.398000 95 " " D H 2 "ASP " " OD1" 8 0 2 1 28.59 4767 99 + 4768 18 -11.402000 -23.980000 38.007000 95 " " D H 2 "ASP " " OD2" 8 -1 2 1 26.78 4768 99 + 4769 43 -9.826000 -24.878000 35.041000 95 " " D H 2 "ASP " " H " 1 0 2 1 23.18 4769 99 + 4770 41 -9.347000 -21.988000 34.660000 95 " " D H 2 "ASP " " HA " 1 0 2 1 23.71 4770 99 + 4771 41 -11.421000 -22.734000 35.882000 95 " " D H 2 "ASP " " HB3" 1 0 2 1 25.71 4771 99 + 4772 41 -10.510000 -21.457000 36.601000 95 " " D H 2 "ASP " " HB2" 1 0 2 1 25.71 4772 99 + 4773 25 -7.478000 -21.605000 36.508000 96 " " W H 2 "TRP " " N " 7 0 0 1 20.36 4773 100 + 4774 3 -6.142000 -21.531000 37.107000 96 " " W H 2 "TRP " " CA " 6 0 0 1 22.64 4774 100 + 4775 2 -6.190000 -21.106000 38.573000 96 " " W H 2 "TRP " " C " 6 0 0 1 20.04 4775 100 + 4776 15 -5.275000 -20.442000 39.090000 96 " " W H 2 "TRP " " O " 8 0 0 1 19.44 4776 100 + 4777 3 -5.183000 -20.670000 36.266000 96 " " W H 2 "TRP " " CB " 6 0 0 1 26.82 4777 100 + 4778 2 -5.714000 -19.324000 35.783000 96 " " W H 2 "TRP " " CG " 6 0 0 1 26.6 4778 100 + 4779 2 -6.832000 -19.093000 35.020000 96 " " W H 2 "TRP " " CD1" 6 0 0 1 28.47 4779 100 + 4780 2 -5.087000 -18.048000 35.968000 96 " " W H 2 "TRP " " CD2" 6 0 0 1 26.64 4780 100 + 4781 25 -6.958000 -17.742000 34.757000 96 " " W H 2 "TRP " " NE1" 7 0 0 1 29.69 4781 100 + 4782 2 -5.898000 -17.082000 35.323000 96 " " W H 2 "TRP " " CE2" 6 0 0 1 26.92 4782 100 + 4783 2 -3.934000 -17.626000 36.640000 96 " " W H 2 "TRP " " CE3" 6 0 0 1 25.74 4783 100 + 4784 2 -5.588000 -15.718000 35.328000 96 " " W H 2 "TRP " " CZ2" 6 0 0 1 28.56 4784 100 + 4785 2 -3.625000 -16.274000 36.648000 96 " " W H 2 "TRP " " CZ3" 6 0 0 1 28.18 4785 100 + 4786 2 -4.446000 -15.333000 35.992000 96 " " W H 2 "TRP " " CH2" 6 0 0 1 28.38 4786 100 + 4787 43 -8.077000 -20.792000 36.491000 96 " " W H 2 "TRP " " H " 1 0 0 1 20.36 4787 100 + 4788 41 -5.741000 -22.544000 37.092000 96 " " W H 2 "TRP " " HA " 1 0 0 1 22.64 4788 100 + 4789 41 -4.840000 -21.249000 35.409000 96 " " W H 2 "TRP " " HB3" 1 0 0 1 26.82 4789 100 + 4790 41 -4.260000 -20.512000 36.824000 96 " " W H 2 "TRP " " HB2" 1 0 0 1 26.82 4790 100 + 4791 41 -7.460000 -19.918000 34.719000 96 " " W H 2 "TRP " " HD1" 1 0 0 1 28.47 4791 100 + 4792 43 -7.745000 -17.403000 34.223000 96 " " W H 2 "TRP " " HE1" 1 0 0 1 29.69 4792 100 + 4793 41 -3.305000 -18.348000 37.139000 96 " " W H 2 "TRP " " HE3" 1 0 0 1 25.74 4793 100 + 4794 41 -6.235000 -15.015000 34.824000 96 " " W H 2 "TRP " " HZ2" 1 0 0 1 28.56 4794 100 + 4795 41 -2.742000 -15.925000 37.163000 96 " " W H 2 "TRP " " HZ3" 1 0 0 1 28.18 4795 100 + 4796 41 -4.162000 -14.291000 36.018000 96 " " W H 2 "TRP " " HH2" 1 0 0 1 28.38 4796 100 + 4797 25 -7.266000 -21.524000 39.242000 97 " " E H 2 "GLU " " N " 7 0 0 1 19.97 4797 101 + 4798 3 -7.444000 -21.326000 40.686000 97 " " E H 2 "GLU " " CA " 6 0 0 1 16.94 4798 101 + 4799 2 -7.451000 -19.833000 41.080000 97 " " E H 2 "GLU " " C " 6 0 0 1 17.77 4799 101 + 4800 15 -6.984000 -19.444000 42.152000 97 " " E H 2 "GLU " " O " 8 0 0 1 15.9 4800 101 + 4801 3 -6.434000 -22.176000 41.501000 97 " " E H 2 "GLU " " CB " 6 0 0 1 18.5 4801 101 + 4802 3 -6.961000 -22.556000 42.881000 97 " " E H 2 "GLU " " CG " 6 0 0 1 16.05 4802 101 + 4803 2 -6.095000 -23.542000 43.654000 97 " " E H 2 "GLU " " CD " 6 0 0 1 17.11 4803 101 + 4804 15 -6.568000 -23.973000 44.720000 97 " " E H 2 "GLU " " OE1" 8 0 0 1 17.24 4804 101 + 4805 18 -4.949000 -23.882000 43.239000 97 " " E H 2 "GLU " " OE2" 8 -1 0 1 18.74 4805 101 + 4806 43 -8.009000 -22.003000 38.754000 97 " " E H 2 "GLU " " H " 1 0 0 1 19.97 4806 101 + 4807 41 -8.434000 -21.711000 40.928000 97 " " E H 2 "GLU " " HA " 1 0 0 1 16.94 4807 101 + 4808 41 -5.500000 -21.624000 41.609000 97 " " E H 2 "GLU " " HB3" 1 0 0 1 18.5 4808 101 + 4809 41 -6.190000 -23.081000 40.945000 97 " " E H 2 "GLU " " HB2" 1 0 0 1 18.5 4809 101 + 4810 41 -7.968000 -22.961000 42.783000 97 " " E H 2 "GLU " " HG3" 1 0 0 1 16.05 4810 101 + 4811 41 -7.098000 -21.653000 43.476000 97 " " E H 2 "GLU " " HG2" 1 0 0 1 16.05 4811 101 + 4812 25 -8.013000 -19.019000 40.184000 98 " " R H 2 "ARG " " N " 7 0 0 1 19.55 4812 102 + 4813 3 -8.272000 -17.591000 40.441000 98 " " R H 2 "ARG " " CA " 6 0 0 1 21.12 4813 102 + 4814 2 -9.768000 -17.284000 40.326000 98 " " R H 2 "ARG " " C " 6 0 0 1 20.1 4814 102 + 4815 15 -10.165000 -16.116000 40.359000 98 " " R H 2 "ARG " " O " 8 0 0 1 19.29 4815 102 + 4816 3 -7.548000 -16.708000 39.401000 98 " " R H 2 "ARG " " CB " 6 0 0 1 24.07 4816 102 + 4817 3 -6.109000 -17.073000 39.131000 98 " " R H 2 "ARG " " CG " 6 0 0 1 31.57 4817 102 + 4818 3 -5.241000 -16.894000 40.360000 98 " " R H 2 "ARG " " CD " 6 0 0 1 31.98 4818 102 + 4819 25 -5.258000 -15.503000 40.821000 98 " " R H 2 "ARG " " NE " 7 0 0 1 30.62 4819 102 + 4820 2 -4.707000 -15.083000 41.953000 98 " " R H 2 "ARG " " CZ " 6 0 0 1 27.33 4820 102 + 4821 25 -4.088000 -15.953000 42.742000 98 " " R H 2 "ARG " " NH1" 7 0 0 1 21.67 4821 102 + 4822 31 -4.780000 -13.787000 42.291000 98 " " R H 2 "ARG " " NH2" 7 1 0 1 24.44 4822 102 + 4823 43 -8.283000 -19.375000 39.278000 98 " " R H 2 "ARG " " H " 1 0 0 1 19.55 4823 102 + 4824 41 -7.924000 -17.333000 41.441000 98 " " R H 2 "ARG " " HA " 1 0 0 1 21.12 4824 102 + 4825 41 -7.603000 -15.665000 39.714000 98 " " R H 2 "ARG " " HB3" 1 0 0 1 24.07 4825 102 + 4826 41 -8.105000 -16.724000 38.464000 98 " " R H 2 "ARG " " HB2" 1 0 0 1 24.07 4826 102 + 4827 41 -5.723000 -16.453000 38.321000 98 " " R H 2 "ARG " " HG3" 1 0 0 1 31.57 4827 102 + 4828 41 -6.054000 -18.109000 38.796000 98 " " R H 2 "ARG " " HG2" 1 0 0 1 31.57 4828 102 + 4829 41 -4.217000 -17.187000 40.127000 98 " " R H 2 "ARG " " HD3" 1 0 0 1 31.98 4829 102 + 4830 41 -5.601000 -17.545000 41.157000 98 " " R H 2 "ARG " " HD2" 1 0 0 1 31.98 4830 102 + 4831 43 -5.728000 -14.847000 40.214000 98 " " R H 2 "ARG " " HE " 1 0 0 1 30.62 4831 102 + 4832 43 -3.666000 -15.641000 43.605000 98 " " R H 2 "ARG " "HH12" 1 0 0 1 21.67 4832 102 + 4833 43 -4.039000 -16.927000 42.479000 98 " " R H 2 "ARG " "HH11" 1 0 0 1 21.67 4833 102 + 4834 44 -4.361000 -13.465000 43.152000 98 " " R H 2 "ARG " "HH22" 1 0 0 1 24.44 4834 102 + 4835 44 -5.254000 -13.133000 41.684000 98 " " R H 2 "ARG " "HH21" 1 0 0 1 24.44 4835 102 + 4836 25 -10.588000 -18.326000 40.192000 99 " " G H 2 "GLY " " N " 7 0 0 1 21.06 4836 103 + 4837 3 -12.015000 -18.164000 39.905000 99 " " G H 2 "GLY " " CA " 6 0 0 1 25.04 4837 103 + 4838 2 -12.458000 -19.048000 38.741000 99 " " G H 2 "GLY " " C " 6 0 0 1 25.15 4838 103 + 4839 15 -11.661000 -19.807000 38.177000 99 " " G H 2 "GLY " " O " 8 0 0 1 23.7 4839 103 + 4840 43 -10.230000 -19.266000 40.288000 99 " " G H 2 "GLY " " H " 1 0 0 1 21.06 4840 103 + 4841 41 -12.221000 -17.120000 39.667000 99 " " G H 2 "GLY " " HA3" 1 0 0 1 25.04 4841 103 + 4842 41 -12.595000 -18.416000 40.793000 99 " " G H 2 "GLY " " HA2" 1 0 0 1 25.04 4842 103 + 4843 25 -13.734000 -18.947000 38.372000 100 " " D H 2 "ASP " " N " 7 0 0 1 18.03 4843 104 + 4844 3 -14.295000 -19.858000 37.382000 100 " " D H 2 "ASP " " CA " 6 0 0 1 20.99 4844 104 + 4845 2 -14.276000 -19.239000 35.995000 100 " " D H 2 "ASP " " C " 6 0 0 1 18.65 4845 104 + 4846 15 -15.323000 -18.917000 35.398000 100 " " D H 2 "ASP " " O " 8 0 0 1 22.78 4846 104 + 4847 3 -15.671000 -20.348000 37.827000 100 " " D H 2 "ASP " " CB " 6 0 0 1 21.53 4847 104 + 4848 2 -15.577000 -21.247000 39.064000 100 " " D H 2 "ASP " " CG " 6 0 0 1 20.49 4848 104 + 4849 15 -14.785000 -22.221000 39.039000 100 " " D H 2 "ASP " " OD1" 8 0 0 1 24.17 4849 104 + 4850 18 -16.248000 -20.959000 40.073000 100 " " D H 2 "ASP " " OD2" 8 -1 0 1 24.96 4850 104 + 4851 43 -14.322000 -18.234000 38.779000 100 " " D H 2 "ASP " " H " 1 0 0 1 18.03 4851 104 + 4852 41 -13.643000 -20.731000 37.349000 100 " " D H 2 "ASP " " HA " 1 0 0 1 20.99 4852 104 + 4853 41 -16.140000 -20.900000 37.013000 100 " " D H 2 "ASP " " HB3" 1 0 0 1 21.53 4853 104 + 4854 41 -16.307000 -19.491000 38.049000 100 " " D H 2 "ASP " " HB2" 1 0 0 1 21.53 4854 104 + 4855 25 -13.050000 -19.055000 35.515000 100 "A" F H 2 "PHE " " N " 7 0 0 1 19.99 4855 105 + 4856 3 -12.762000 -18.548000 34.181000 100 "A" F H 2 "PHE " " CA " 6 0 0 1 22.35 4856 105 + 4857 2 -11.439000 -19.190000 33.732000 100 "A" F H 2 "PHE " " C " 6 0 0 1 21.41 4857 105 + 4858 15 -10.681000 -19.710000 34.561000 100 "A" F H 2 "PHE " " O " 8 0 0 1 20.97 4858 105 + 4859 3 -12.738000 -17.014000 34.162000 100 "A" F H 2 "PHE " " CB " 6 0 0 1 24.09 4859 105 + 4860 2 -11.697000 -16.408000 35.054000 100 "A" F H 2 "PHE " " CG " 6 0 0 1 20.31 4860 105 + 4861 2 -10.428000 -16.145000 34.564000 100 "A" F H 2 "PHE " " CD1" 6 0 0 1 22.58 4861 105 + 4862 2 -11.990000 -16.085000 36.380000 100 "A" F H 2 "PHE " " CD2" 6 0 0 1 21.95 4862 105 + 4863 2 -9.450000 -15.573000 35.387000 100 "A" F H 2 "PHE " " CE1" 6 0 0 1 22.28 4863 105 + 4864 2 -11.018000 -15.526000 37.211000 100 "A" F H 2 "PHE " " CE2" 6 0 0 1 22.91 4864 105 + 4865 2 -9.745000 -15.273000 36.716000 100 "A" F H 2 "PHE " " CZ " 6 0 0 1 23.69 4865 105 + 4866 43 -12.246000 -19.271000 36.087000 100 "A" F H 2 "PHE " " H " 1 0 0 1 19.99 4866 105 + 4867 41 -13.551000 -18.886000 33.509000 100 "A" F H 2 "PHE " " HA " 1 0 0 1 22.35 4867 105 + 4868 41 -13.720000 -16.634000 34.443000 100 "A" F H 2 "PHE " " HB3" 1 0 0 1 24.09 4868 105 + 4869 41 -12.584000 -16.668000 33.140000 100 "A" F H 2 "PHE " " HB2" 1 0 0 1 24.09 4869 105 + 4870 41 -10.185000 -16.381000 33.538000 100 "A" F H 2 "PHE " " HD1" 1 0 0 1 22.58 4870 105 + 4871 41 -12.979000 -16.267000 36.774000 100 "A" F H 2 "PHE " " HD2" 1 0 0 1 21.95 4871 105 + 4872 41 -8.467000 -15.364000 34.992000 100 "A" F H 2 "PHE " " HE1" 1 0 0 1 22.28 4872 105 + 4873 41 -11.256000 -15.291000 38.238000 100 "A" F H 2 "PHE " " HE2" 1 0 0 1 22.91 4873 105 + 4874 41 -8.986000 -14.846000 37.355000 100 "A" F H 2 "PHE " " HZ " 1 0 0 1 23.69 4874 105 + 4875 25 -11.173000 -19.162000 32.429000 100 "K" F H 2 "PHE " " N " 7 0 2 1 21.09 4875 106 + 4876 3 -10.379000 -20.240000 31.807000 100 "K" F H 2 "PHE " " CA " 6 0 2 1 23.2 4876 106 + 4877 2 -9.178000 -19.770000 30.998000 100 "K" F H 2 "PHE " " C " 6 0 2 1 21.35 4877 106 + 4878 15 -9.324000 -19.036000 30.013000 100 "K" F H 2 "PHE " " O " 8 0 2 1 24.79 4878 106 + 4879 3 -11.314000 -21.155000 30.987000 100 "K" F H 2 "PHE " " CB " 6 0 2 1 22.27 4879 106 + 4880 2 -12.618000 -21.382000 31.664000 100 "K" F H 2 "PHE " " CG " 6 0 2 1 20.37 4880 106 + 4881 2 -12.646000 -21.996000 32.917000 100 "K" F H 2 "PHE " " CD1" 6 0 2 1 22.25 4881 106 + 4882 2 -13.802000 -20.881000 31.138000 100 "K" F H 2 "PHE " " CD2" 6 0 2 1 20.77 4882 106 + 4883 2 -13.851000 -22.148000 33.603000 100 "K" F H 2 "PHE " " CE1" 6 0 2 1 24.8 4883 106 + 4884 2 -14.993000 -21.046000 31.812000 100 "K" F H 2 "PHE " " CE2" 6 0 2 1 22.1 4884 106 + 4885 2 -15.020000 -21.681000 33.047000 100 "K" F H 2 "PHE " " CZ " 6 0 2 1 24.72 4885 106 + 4886 43 -11.515000 -18.401000 31.860000 100 "K" F H 2 "PHE " " H " 1 0 2 1 21.09 4886 106 + 4887 41 -9.986000 -20.847000 32.623000 100 "K" F H 2 "PHE " " HA " 1 0 2 1 23.2 4887 106 + 4888 41 -10.824000 -22.113000 30.814000 100 "K" F H 2 "PHE " " HB3" 1 0 2 1 22.27 4888 106 + 4889 41 -11.487000 -20.711000 30.007000 100 "K" F H 2 "PHE " " HB2" 1 0 2 1 22.27 4889 106 + 4890 41 -11.731000 -22.357000 33.362000 100 "K" F H 2 "PHE " " HD1" 1 0 2 1 22.25 4890 106 + 4891 41 -13.794000 -20.357000 30.194000 100 "K" F H 2 "PHE " " HD2" 1 0 2 1 20.77 4891 106 + 4892 41 -13.865000 -22.631000 34.569000 100 "K" F H 2 "PHE " " HE1" 1 0 2 1 24.8 4892 106 + 4893 41 -15.913000 -20.681000 31.380000 100 "K" F H 2 "PHE " " HE2" 1 0 2 1 22.1 4893 106 + 4894 41 -15.956000 -21.809000 33.571000 100 "K" F H 2 "PHE " " HZ " 1 0 2 1 24.72 4894 106 + 4895 25 -7.998000 -20.217000 31.431000 101 " " D H 2 "ASP " " N " 7 0 2 1 20.27 4895 107 + 4896 3 -6.752000 -19.832000 30.781000 101 " " D H 2 "ASP " " CA " 6 0 2 1 23.29 4896 107 + 4897 2 -6.393000 -20.706000 29.572000 101 " " D H 2 "ASP " " C " 6 0 2 1 25.57 4897 107 + 4898 15 -5.909000 -20.190000 28.568000 101 " " D H 2 "ASP " " O " 8 0 2 1 30.15 4898 107 + 4899 3 -5.577000 -19.677000 31.779000 101 " " D H 2 "ASP " " CB " 6 0 2 1 24 4899 107 + 4900 2 -5.194000 -20.972000 32.514000 101 " " D H 2 "ASP " " CG " 6 0 2 1 26.43 4900 107 + 4901 15 -5.917000 -21.996000 32.492000 101 " " D H 2 "ASP " " OD1" 8 0 2 1 25.53 4901 107 + 4902 18 -4.113000 -20.968000 33.147000 101 " " D H 2 "ASP " " OD2" 8 -1 2 1 27.87 4902 107 + 4903 43 -7.954000 -20.837000 32.227000 101 " " D H 2 "ASP " " H " 1 0 2 1 20.27 4903 107 + 4904 41 -6.928000 -18.834000 30.379000 101 " " D H 2 "ASP " " HA " 1 0 2 1 23.29 4904 107 + 4905 41 -5.823000 -18.906000 32.510000 101 " " D H 2 "ASP " " HB3" 1 0 2 1 24 4905 107 + 4906 41 -4.705000 -19.289000 31.253000 101 " " D H 2 "ASP " " HB2" 1 0 2 1 24 4906 107 + 4907 25 -6.647000 -22.012000 29.654000 102 " " Y H 2 "TYR " " N " 7 0 2 1 22.21 4907 108 + 4908 3 -6.341000 -22.915000 28.545000 102 " " Y H 2 "TYR " " CA " 6 0 2 1 20.88 4908 108 + 4909 2 -7.586000 -23.690000 28.137000 102 " " Y H 2 "TYR " " C " 6 0 2 1 21.87 4909 108 + 4910 15 -8.299000 -24.216000 28.985000 102 " " Y H 2 "TYR " " O " 8 0 2 1 22.85 4910 108 + 4911 3 -5.192000 -23.871000 28.888000 102 " " Y H 2 "TYR " " CB " 6 0 2 1 25.73 4911 108 + 4912 2 -3.851000 -23.167000 29.005000 102 " " Y H 2 "TYR " " CG " 6 0 2 1 28.16 4912 108 + 4913 2 -3.034000 -22.985000 27.889000 102 " " Y H 2 "TYR " " CD1" 6 0 2 1 27.19 4913 108 + 4914 2 -3.414000 -22.677000 30.229000 102 " " Y H 2 "TYR " " CD2" 6 0 2 1 27.04 4914 108 + 4915 2 -1.803000 -22.317000 27.999000 102 " " Y H 2 "TYR " " CE1" 6 0 2 1 29.58 4915 108 + 4916 2 -2.196000 -22.021000 30.349000 102 " " Y H 2 "TYR " " CE2" 6 0 2 1 28.93 4916 108 + 4917 2 -1.404000 -21.837000 29.231000 102 " " Y H 2 "TYR " " CZ " 6 0 2 1 28.77 4917 108 + 4918 16 -0.197000 -21.192000 29.372000 102 " " Y H 2 "TYR " " OH " 8 0 2 1 30.3 4918 108 + 4919 43 -7.058000 -22.395000 30.493000 102 " " Y H 2 "TYR " " H " 1 0 2 1 22.21 4919 108 + 4920 41 -6.030000 -22.308000 27.695000 102 " " Y H 2 "TYR " " HA " 1 0 2 1 20.88 4920 108 + 4921 41 -5.128000 -24.648000 28.126000 102 " " Y H 2 "TYR " " HB3" 1 0 2 1 25.73 4921 108 + 4922 41 -5.415000 -24.384000 29.824000 102 " " Y H 2 "TYR " " HB2" 1 0 2 1 25.73 4922 108 + 4923 41 -3.345000 -23.360000 26.925000 102 " " Y H 2 "TYR " " HD1" 1 0 2 1 27.19 4923 108 + 4924 41 -4.025000 -22.803000 31.110000 102 " " Y H 2 "TYR " " HD2" 1 0 2 1 27.04 4924 108 + 4925 41 -1.181000 -22.184000 27.126000 102 " " Y H 2 "TYR " " HE1" 1 0 2 1 29.58 4925 108 + 4926 41 -1.871000 -21.657000 31.313000 102 " " Y H 2 "TYR " " HE2" 1 0 2 1 28.93 4926 108 + 4927 42 0.162000 -20.990000 28.505000 102 " " Y H 2 "TYR " " HH " 1 0 2 1 30.3 4927 108 + 4928 25 -7.831000 -23.733000 26.833000 103 " " W H 2 "TRP " " N " 7 0 2 1 20.95 4928 109 + 4929 3 -9.001000 -24.399000 26.271000 103 " " W H 2 "TRP " " CA " 6 0 2 1 24.14 4929 109 + 4930 2 -8.550000 -25.527000 25.362000 103 " " W H 2 "TRP " " C " 6 0 2 1 23.21 4930 109 + 4931 15 -7.514000 -25.424000 24.700000 103 " " W H 2 "TRP " " O " 8 0 2 1 21.06 4931 109 + 4932 3 -9.827000 -23.406000 25.430000 103 " " W H 2 "TRP " " CB " 6 0 2 1 22.64 4932 109 + 4933 2 -10.489000 -22.258000 26.198000 103 " " W H 2 "TRP " " CG " 6 0 2 1 24.26 4933 109 + 4934 2 -9.856000 -21.241000 26.872000 103 " " W H 2 "TRP " " CD1" 6 0 2 1 20.56 4934 109 + 4935 2 -11.903000 -22.010000 26.332000 103 " " W H 2 "TRP " " CD2" 6 0 2 1 23.35 4935 109 + 4936 25 -10.793000 -20.394000 27.434000 103 " " W H 2 "TRP " " NE1" 7 0 2 1 22.07 4936 109 + 4937 2 -12.053000 -20.840000 27.121000 103 " " W H 2 "TRP " " CE2" 6 0 2 1 24.71 4937 109 + 4938 2 -13.056000 -22.686000 25.898000 103 " " W H 2 "TRP " " CE3" 6 0 2 1 20.61 4938 109 + 4939 2 -13.318000 -20.312000 27.459000 103 " " W H 2 "TRP " " CZ2" 6 0 2 1 20.55 4939 109 + 4940 2 -14.315000 -22.161000 26.224000 103 " " W H 2 "TRP " " CZ3" 6 0 2 1 22.22 4940 109 + 4941 2 -14.433000 -20.985000 26.997000 103 " " W H 2 "TRP " " CH2" 6 0 2 1 23.63 4941 109 + 4942 43 -7.194000 -23.293000 26.185000 103 " " W H 2 "TRP " " H " 1 0 2 1 20.95 4942 109 + 4943 41 -9.617000 -24.800000 27.076000 103 " " W H 2 "TRP " " HA " 1 0 2 1 24.14 4943 109 + 4944 41 -10.589000 -23.953000 24.874000 103 " " W H 2 "TRP " " HB3" 1 0 2 1 22.64 4944 109 + 4945 41 -9.199000 -22.995000 24.640000 103 " " W H 2 "TRP " " HB2" 1 0 2 1 22.64 4945 109 + 4946 41 -8.777000 -21.200000 26.899000 103 " " W H 2 "TRP " " HD1" 1 0 2 1 20.56 4946 109 + 4947 43 -10.492000 -19.596000 27.975000 103 " " W H 2 "TRP " " HE1" 1 0 2 1 22.07 4947 109 + 4948 41 -12.964000 -23.595000 25.323000 103 " " W H 2 "TRP " " HE3" 1 0 2 1 20.61 4948 109 + 4949 41 -13.387000 -19.415000 28.057000 103 " " W H 2 "TRP " " HZ2" 1 0 2 1 20.55 4949 109 + 4950 41 -15.212000 -22.657000 25.883000 103 " " W H 2 "TRP " " HZ3" 1 0 2 1 22.22 4950 109 + 4951 41 -15.421000 -20.614000 27.225000 103 " " W H 2 "TRP " " HH2" 1 0 2 1 23.63 4951 109 + 4952 25 -9.357000 -26.583000 25.290000 104 " " G H 2 "GLY " " N " 7 0 0 1 19.74 4952 110 + 4953 3 -9.174000 -27.610000 24.293000 104 " " G H 2 "GLY " " CA " 6 0 0 1 20.99 4953 110 + 4954 2 -9.561000 -27.055000 22.936000 104 " " G H 2 "GLY " " C " 6 0 0 1 21.69 4954 110 + 4955 15 -10.092000 -25.937000 22.832000 104 " " G H 2 "GLY " " O " 8 0 0 1 19.52 4955 110 + 4956 43 -10.121000 -26.680000 25.944000 104 " " G H 2 "GLY " " H " 1 0 0 1 19.74 4956 110 + 4957 41 -9.809000 -28.464000 24.530000 104 " " G H 2 "GLY " " HA3" 1 0 0 1 20.99 4957 110 + 4958 41 -8.128000 -27.916000 24.275000 104 " " G H 2 "GLY " " HA2" 1 0 0 1 20.99 4958 110 + 4959 25 -9.326000 -27.849000 21.897000 105 " " Q H 2 "GLN " " N " 7 0 0 1 19.4 4959 111 + 4960 3 -9.569000 -27.396000 20.523000 105 " " Q H 2 "GLN " " CA " 6 0 0 1 20.93 4960 111 + 4961 2 -11.056000 -27.492000 20.102000 105 " " Q H 2 "GLN " " C " 6 0 0 1 23.37 4961 111 + 4962 15 -11.431000 -27.040000 19.013000 105 " " Q H 2 "GLN " " O " 8 0 0 1 25.4 4962 111 + 4963 3 -8.629000 -28.142000 19.544000 105 " " Q H 2 "GLN " " CB " 6 0 0 1 24.81 4963 111 + 4964 3 -9.104000 -29.526000 19.038000 105 " " Q H 2 "GLN " " CG " 6 0 0 1 24.95 4964 111 + 4965 2 -8.779000 -30.685000 19.972000 105 " " Q H 2 "GLN " " CD " 6 0 0 1 23.35 4965 111 + 4966 15 -8.524000 -30.498000 21.159000 105 " " Q H 2 "GLN " " OE1" 8 0 0 1 24.48 4966 111 + 4967 25 -8.807000 -31.903000 19.430000 105 " " Q H 2 "GLN " " NE2" 7 0 0 1 25.16 4967 111 + 4968 43 -8.973000 -28.784000 22.045000 105 " " Q H 2 "GLN " " H " 1 0 0 1 19.4 4968 111 + 4969 41 -9.296000 -26.342000 20.484000 105 " " Q H 2 "GLN " " HA " 1 0 0 1 20.93 4969 111 + 4970 41 -7.645000 -28.246000 20.001000 105 " " Q H 2 "GLN " " HB3" 1 0 0 1 24.81 4970 111 + 4971 41 -8.420000 -27.500000 18.688000 105 " " Q H 2 "GLN " " HB2" 1 0 0 1 24.81 4971 111 + 4972 41 -8.670000 -29.720000 18.057000 105 " " Q H 2 "GLN " " HG3" 1 0 0 1 24.95 4972 111 + 4973 41 -10.179000 -29.496000 18.860000 105 " " Q H 2 "GLN " " HG2" 1 0 0 1 24.95 4973 111 + 4974 43 -8.601000 -32.713000 19.997000 105 " " Q H 2 "GLN " "HE22" 1 0 0 1 25.16 4974 111 + 4975 43 -9.035000 -32.016000 18.452000 105 " " Q H 2 "GLN " "HE21" 1 0 0 1 25.16 4975 111 + 4976 25 -11.883000 -28.085000 20.968000 106 " " G H 2 "GLY " " N " 7 0 0 1 19.16 4976 112 + 4977 3 -13.294000 -28.299000 20.691000 106 " " G H 2 "GLY " " CA " 6 0 0 1 20.27 4977 112 + 4978 2 -13.538000 -29.632000 20.009000 106 " " G H 2 "GLY " " C " 6 0 0 1 20.93 4978 112 + 4979 15 -12.679000 -30.119000 19.252000 106 " " G H 2 "GLY " " O " 8 0 0 1 20.91 4979 112 + 4980 43 -11.535000 -28.407000 21.860000 106 " " G H 2 "GLY " " H " 1 0 0 1 19.16 4980 112 + 4981 41 -13.665000 -27.494000 20.057000 106 " " G H 2 "GLY " " HA3" 1 0 0 1 20.27 4981 112 + 4982 41 -13.857000 -28.261000 21.624000 106 " " G H 2 "GLY " " HA2" 1 0 0 1 20.27 4982 112 + 4983 25 -14.704000 -30.219000 20.293000 107 " " T H 2 "THR " " N " 7 0 2 1 18.71 4983 113 + 4984 3 -15.169000 -31.453000 19.657000 107 " " T H 2 "THR " " CA " 6 0 2 1 17.66 4984 113 + 4985 2 -16.549000 -31.196000 19.031000 107 " " T H 2 "THR " " C " 6 0 2 1 20.49 4985 113 + 4986 15 -17.497000 -30.794000 19.723000 107 " " T H 2 "THR " " O " 8 0 2 1 20.26 4986 113 + 4987 3 -15.320000 -32.615000 20.693000 107 " " T H 2 "THR " " CB " 6 0 2 1 20.39 4987 113 + 4988 16 -14.042000 -32.963000 21.233000 107 " " T H 2 "THR " " OG1" 8 0 2 1 23.84 4988 113 + 4989 3 -15.941000 -33.859000 20.060000 107 " " T H 2 "THR " " CG2" 6 0 2 1 22.5 4989 113 + 4990 43 -15.320000 -29.811000 20.981000 107 " " T H 2 "THR " " H " 1 0 2 1 18.71 4990 113 + 4991 41 -14.466000 -31.749000 18.879000 107 " " T H 2 "THR " " HA " 1 0 2 1 17.66 4991 113 + 4992 41 -15.963000 -32.278000 21.506000 107 " " T H 2 "THR " " HB " 1 0 2 1 20.39 4992 113 + 4993 42 -13.591000 -33.558000 20.630000 107 " " T H 2 "THR " " HG1" 1 0 2 1 23.84 4993 113 + 4994 41 -16.029000 -34.644000 20.811000 107 " " T H 2 "THR " "HG21" 1 0 2 1 22.5 4994 113 + 4995 41 -16.930000 -33.615000 19.672000 107 " " T H 2 "THR " "HG22" 1 0 2 1 22.5 4995 113 + 4996 41 -15.307000 -34.207000 19.244000 107 " " T H 2 "THR " "HG23" 1 0 2 1 22.5 4996 113 + 4997 25 -16.664000 -31.406000 17.728000 108 " " L H 2 "LEU " " N " 7 0 2 1 19.78 4997 114 + 4998 3 -17.941000 -31.166000 17.076000 108 " " L H 2 "LEU " " CA " 6 0 2 1 20.31 4998 114 + 4999 2 -18.786000 -32.434000 17.131000 108 " " L H 2 "LEU " " C " 6 0 2 1 20.82 4999 114 + 5000 15 -18.375000 -33.505000 16.644000 108 " " L H 2 "LEU " " O " 8 0 2 1 18.13 5000 114 + 5001 3 -17.766000 -30.676000 15.628000 108 " " L H 2 "LEU " " CB " 6 0 2 1 20.37 5001 114 + 5002 3 -19.066000 -30.429000 14.832000 108 " " L H 2 "LEU " " CG " 6 0 2 1 23.13 5002 114 + 5003 3 -19.834000 -29.240000 15.381000 108 " " L H 2 "LEU " " CD1" 6 0 2 1 23.27 5003 114 + 5004 3 -18.785000 -30.201000 13.363000 108 " " L H 2 "LEU " " CD2" 6 0 2 1 23.21 5004 114 + 5005 43 -15.869000 -31.730000 17.197000 108 " " L H 2 "LEU " " H " 1 0 2 1 19.78 5005 114 + 5006 41 -18.463000 -30.389000 17.634000 108 " " L H 2 "LEU " " HA " 1 0 2 1 20.31 5006 114 + 5007 41 -17.139000 -31.382000 15.083000 108 " " L H 2 "LEU " " HB3" 1 0 2 1 20.37 5007 114 + 5008 41 -17.165000 -29.766000 15.626000 108 " " L H 2 "LEU " " HB2" 1 0 2 1 20.37 5008 114 + 5009 41 -19.696000 -31.314000 14.925000 108 " " L H 2 "LEU " " HG " 1 0 2 1 23.13 5009 114 + 5010 41 -20.743000 -29.094000 14.798000 108 " " L H 2 "LEU " "HD11" 1 0 2 1 23.27 5010 114 + 5011 41 -20.096000 -29.426000 16.422000 108 " " L H 2 "LEU " "HD12" 1 0 2 1 23.27 5011 114 + 5012 41 -19.214000 -28.346000 15.317000 108 " " L H 2 "LEU " "HD13" 1 0 2 1 23.27 5012 114 + 5013 41 -19.723000 -30.031000 12.835000 108 " " L H 2 "LEU " "HD21" 1 0 2 1 23.21 5013 114 + 5014 41 -18.140000 -29.330000 13.247000 108 " " L H 2 "LEU " "HD22" 1 0 2 1 23.21 5014 114 + 5015 41 -18.289000 -31.078000 12.947000 108 " " L H 2 "LEU " "HD23" 1 0 2 1 23.21 5015 114 + 5016 25 -19.961000 -32.300000 17.735000 109 " " V H 2 "VAL " " N " 7 0 2 1 16.24 5016 115 + 5017 3 -20.928000 -33.400000 17.801000 109 " " V H 2 "VAL " " CA " 6 0 2 1 17.12 5017 115 + 5018 2 -22.104000 -33.090000 16.884000 109 " " V H 2 "VAL " " C " 6 0 2 1 18.26 5018 115 + 5019 15 -22.744000 -32.047000 17.041000 109 " " V H 2 "VAL " " O " 8 0 2 1 19.38 5019 115 + 5020 3 -21.427000 -33.653000 19.271000 109 " " V H 2 "VAL " " CB " 6 0 2 1 19.2 5020 115 + 5021 3 -22.499000 -34.740000 19.319000 109 " " V H 2 "VAL " " CG1" 6 0 2 1 24.63 5021 115 + 5022 3 -20.265000 -34.010000 20.187000 109 " " V H 2 "VAL " " CG2" 6 0 2 1 17.99 5022 115 + 5023 43 -20.210000 -31.421000 18.166000 109 " " V H 2 "VAL " " H " 1 0 2 1 16.24 5023 115 + 5024 41 -20.442000 -34.307000 17.442000 109 " " V H 2 "VAL " " HA " 1 0 2 1 17.12 5024 115 + 5025 41 -21.871000 -32.728000 19.638000 109 " " V H 2 "VAL " " HB " 1 0 2 1 19.2 5025 115 + 5026 41 -22.821000 -34.889000 20.350000 109 " " V H 2 "VAL " "HG11" 1 0 2 1 24.63 5026 115 + 5027 41 -23.352000 -34.436000 18.713000 109 " " V H 2 "VAL " "HG12" 1 0 2 1 24.63 5027 115 + 5028 41 -22.090000 -35.672000 18.929000 109 " " V H 2 "VAL " "HG13" 1 0 2 1 24.63 5028 115 + 5029 41 -20.637000 -34.180000 21.197000 109 " " V H 2 "VAL " "HG21" 1 0 2 1 17.99 5029 115 + 5030 41 -19.779000 -34.915000 19.822000 109 " " V H 2 "VAL " "HG22" 1 0 2 1 17.99 5030 115 + 5031 41 -19.546000 -33.191000 20.198000 109 " " V H 2 "VAL " "HG23" 1 0 2 1 17.99 5031 115 + 5032 25 -22.382000 -33.987000 15.930000 110 " " T H 2 "THR " " N " 7 0 2 1 16.39 5032 116 + 5033 3 -23.544000 -33.878000 15.049000 110 " " T H 2 "THR " " CA " 6 0 2 1 14.86 5033 116 + 5034 2 -24.532000 -34.998000 15.358000 110 " " T H 2 "THR " " C " 6 0 2 1 18.27 5034 116 + 5035 15 -24.205000 -36.185000 15.240000 110 " " T H 2 "THR " " O " 8 0 2 1 16.63 5035 116 + 5036 3 -23.122000 -33.941000 13.550000 110 " " T H 2 "THR " " CB " 6 0 2 1 16.41 5036 116 + 5037 16 -22.148000 -32.914000 13.285000 110 " " T H 2 "THR " " OG1" 8 0 2 1 16.65 5037 116 + 5038 3 -24.346000 -33.791000 12.611000 110 " " T H 2 "THR " " CG2" 6 0 2 1 16.63 5038 116 + 5039 43 -21.776000 -34.784000 15.794000 110 " " T H 2 "THR " " H " 1 0 2 1 16.39 5039 116 + 5040 41 -24.033000 -32.921000 15.234000 110 " " T H 2 "THR " " HA " 1 0 2 1 14.86 5040 116 + 5041 41 -22.660000 -34.910000 13.362000 110 " " T H 2 "THR " " HB " 1 0 2 1 16.41 5041 116 + 5042 42 -21.531000 -33.222000 12.617000 110 " " T H 2 "THR " " HG1" 1 0 2 1 16.65 5042 116 + 5043 41 -24.016000 -33.839000 11.573000 110 " " T H 2 "THR " "HG21" 1 0 2 1 16.63 5043 116 + 5044 41 -25.054000 -34.597000 12.805000 110 " " T H 2 "THR " "HG22" 1 0 2 1 16.63 5044 116 + 5045 41 -24.829000 -32.831000 12.794000 110 " " T H 2 "THR " "HG23" 1 0 2 1 16.63 5045 116 + 5046 25 -25.745000 -34.618000 15.758000 111 " " V H 2 "VAL " " N " 7 0 2 1 19.81 5046 117 + 5047 3 -26.795000 -35.589000 16.057000 111 " " V H 2 "VAL " " CA " 6 0 2 1 18.66 5047 117 + 5048 2 -27.625000 -35.800000 14.790000 111 " " V H 2 "VAL " " C " 6 0 2 1 21.22 5048 117 + 5049 15 -28.250000 -34.862000 14.276000 111 " " V H 2 "VAL " " O " 8 0 2 1 21.16 5049 117 + 5050 3 -27.712000 -35.119000 17.225000 111 " " V H 2 "VAL " " CB " 6 0 2 1 21.3 5050 117 + 5051 3 -28.800000 -36.161000 17.498000 111 " " V H 2 "VAL " " CG1" 6 0 2 1 21.71 5051 117 + 5052 3 -26.903000 -34.869000 18.480000 111 " " V H 2 "VAL " " CG2" 6 0 2 1 19.35 5052 117 + 5053 43 -25.958000 -33.636000 15.862000 111 " " V H 2 "VAL " " H " 1 0 2 1 19.81 5053 117 + 5054 41 -26.330000 -36.535000 16.334000 111 " " V H 2 "VAL " " HA " 1 0 2 1 18.66 5054 117 + 5055 41 -28.193000 -34.186000 16.932000 111 " " V H 2 "VAL " " HB " 1 0 2 1 21.3 5055 117 + 5056 41 -29.434000 -35.820000 18.317000 111 " " V H 2 "VAL " "HG11" 1 0 2 1 21.71 5056 117 + 5057 41 -29.406000 -36.297000 16.602000 111 " " V H 2 "VAL " "HG12" 1 0 2 1 21.71 5057 117 + 5058 41 -28.336000 -37.109000 17.770000 111 " " V H 2 "VAL " "HG13" 1 0 2 1 21.71 5058 117 + 5059 41 -27.566000 -34.542000 19.281000 111 " " V H 2 "VAL " "HG21" 1 0 2 1 19.35 5059 117 + 5060 41 -26.400000 -35.789000 18.778000 111 " " V H 2 "VAL " "HG22" 1 0 2 1 19.35 5060 117 + 5061 41 -26.160000 -34.096000 18.286000 111 " " V H 2 "VAL " "HG23" 1 0 2 1 19.35 5061 117 + 5062 25 -27.604000 -37.024000 14.274000 112 " " S H 2 "SER " " N " 7 0 0 1 19 5062 118 + 5063 3 -28.281000 -37.330000 13.003000 112 " " S H 2 "SER " " CA " 6 0 0 1 21.89 5063 118 + 5064 2 -28.487000 -38.816000 12.877000 112 " " S H 2 "SER " " C " 6 0 0 1 20.34 5064 118 + 5065 15 -27.659000 -39.594000 13.353000 112 " " S H 2 "SER " " O " 8 0 0 1 21.53 5065 118 + 5066 3 -27.447000 -36.820000 11.810000 112 " " S H 2 "SER " " CB " 6 0 0 1 24.68 5066 118 + 5067 16 -27.977000 -37.303000 10.576000 112 " " S H 2 "SER " " OG " 8 0 0 1 23.27 5067 118 + 5068 43 -27.117000 -37.767000 14.755000 112 " " S H 2 "SER " " H " 1 0 0 1 19 5068 118 + 5069 41 -29.253000 -36.836000 12.992000 112 " " S H 2 "SER " " HA " 1 0 0 1 21.89 5069 118 + 5070 41 -26.416000 -37.156000 11.918000 112 " " S H 2 "SER " " HB3" 1 0 0 1 24.68 5070 118 + 5071 41 -27.450000 -35.730000 11.805000 112 " " S H 2 "SER " " HB2" 1 0 0 1 24.68 5071 118 + 5072 42 -28.418000 -36.586000 10.114000 112 " " S H 2 "SER " " HG " 1 0 0 1 23.27 5072 118 + 5073 25 -29.597000 -39.205000 12.246000 113 " " S H 2 "SER " " N " 7 0 0 1 21.36 5073 119 + 5074 3 -29.892000 -40.599000 11.922000 113 " " S H 2 "SER " " CA " 6 0 0 1 23.29 5074 119 + 5075 2 -29.272000 -41.048000 10.586000 113 " " S H 2 "SER " " C " 6 0 0 1 24.72 5075 119 + 5076 15 -29.301000 -42.233000 10.254000 113 " " S H 2 "SER " " O " 8 0 0 1 26.44 5076 119 + 5077 3 -31.412000 -40.845000 11.921000 113 " " S H 2 "SER " " CB " 6 0 0 1 28.8 5077 119 + 5078 16 -32.081000 -39.896000 11.098000 113 " " S H 2 "SER " " OG " 8 0 0 1 30.28 5078 119 + 5079 43 -30.285000 -38.521000 11.967000 113 " " S H 2 "SER " " H " 1 0 0 1 21.36 5079 119 + 5080 41 -29.460000 -41.217000 12.709000 113 " " S H 2 "SER " " HA " 1 0 0 1 23.29 5080 119 + 5081 41 -31.792000 -40.773000 12.940000 113 " " S H 2 "SER " " HB3" 1 0 0 1 28.8 5081 119 + 5082 41 -31.617000 -41.851000 11.555000 113 " " S H 2 "SER " " HB2" 1 0 0 1 28.8 5082 119 + 5083 42 -33.025000 -40.068000 11.113000 113 " " S H 2 "SER " " HG " 1 0 0 1 30.28 5083 119 + 5084 25 -28.691000 -40.108000 9.842000 114 " " A H 2 "ALA " " N " 7 0 0 1 21.57 5084 120 + 5085 3 -28.052000 -40.417000 8.563000 114 " " A H 2 "ALA " " CA " 6 0 0 1 23.17 5085 120 + 5086 2 -26.701000 -41.102000 8.741000 114 " " A H 2 "ALA " " C " 6 0 0 1 25.84 5086 120 + 5087 15 -26.004000 -40.853000 9.719000 114 " " A H 2 "ALA " " O " 8 0 0 1 26.77 5087 120 + 5088 3 -27.894000 -39.173000 7.733000 114 " " A H 2 "ALA " " CB " 6 0 0 1 21.65 5088 120 + 5089 43 -28.683000 -39.148000 10.157000 114 " " A H 2 "ALA " " H " 1 0 0 1 21.57 5089 120 + 5090 41 -28.704000 -41.101000 8.020000 114 " " A H 2 "ALA " " HA " 1 0 0 1 23.17 5090 120 + 5091 41 -27.417000 -39.426000 6.786000 114 " " A H 2 "ALA " " HB1" 1 0 0 1 21.65 5091 120 + 5092 41 -28.874000 -38.737000 7.540000 114 " " A H 2 "ALA " " HB2" 1 0 0 1 21.65 5092 120 + 5093 41 -27.276000 -38.453000 8.270000 114 " " A H 2 "ALA " " HB3" 1 0 0 1 21.65 5093 120 + 5094 25 -26.347000 -41.966000 7.788000 115 " " S H 2 "SER " " N " 7 0 0 1 24.58 5094 121 + 5095 3 -25.075000 -42.684000 7.820000 115 " " S H 2 "SER " " CA " 6 0 0 1 26.63 5095 121 + 5096 2 -23.937000 -41.744000 7.480000 115 " " S H 2 "SER " " C " 6 0 0 1 23.73 5096 121 + 5097 15 -24.117000 -40.793000 6.711000 115 " " S H 2 "SER " " O " 8 0 0 1 22.76 5097 121 + 5098 3 -25.091000 -43.860000 6.839000 115 " " S H 2 "SER " " CB " 6 0 0 1 28.87 5098 121 + 5099 16 -26.025000 -44.840000 7.248000 115 " " S H 2 "SER " " OG " 8 0 0 1 37.67 5099 121 + 5100 43 -26.967000 -42.142000 7.010000 115 " " S H 2 "SER " " H " 1 0 0 1 24.58 5100 121 + 5101 41 -24.918000 -43.072000 8.827000 115 " " S H 2 "SER " " HA " 1 0 0 1 26.63 5101 121 + 5102 41 -24.097000 -44.304000 6.789000 115 " " S H 2 "SER " " HB3" 1 0 0 1 28.87 5102 121 + 5103 41 -25.355000 -43.500000 5.845000 115 " " S H 2 "SER " " HB2" 1 0 0 1 28.87 5103 121 + 5104 42 -26.021000 -45.568000 6.622000 115 " " S H 2 "SER " " HG " 1 0 0 1 37.67 5104 121 + 5105 25 -22.770000 -41.985000 8.072000 116 " " T H 2 "THR " " N " 7 0 0 1 21.39 5105 122 + 5106 3 -21.591000 -41.243000 7.681000 116 " " T H 2 "THR " " CA " 6 0 0 1 21.27 5106 122 + 5107 2 -21.231000 -41.594000 6.237000 116 " " T H 2 "THR " " C " 6 0 0 1 22.85 5107 122 + 5108 15 -21.475000 -42.726000 5.777000 116 " " T H 2 "THR " " O " 8 0 0 1 19.75 5108 122 + 5109 3 -20.368000 -41.499000 8.616000 116 " " T H 2 "THR " " CB " 6 0 0 1 20.54 5109 122 + 5110 16 -19.367000 -40.510000 8.366000 116 " " T H 2 "THR " " OG1" 8 0 0 1 21.99 5110 122 + 5111 3 -19.775000 -42.896000 8.418000 116 " " T H 2 "THR " " CG2" 6 0 0 1 19.23 5111 122 + 5112 43 -22.706000 -42.687000 8.796000 116 " " T H 2 "THR " " H " 1 0 0 1 21.39 5112 122 + 5113 41 -21.831000 -40.181000 7.721000 116 " " T H 2 "THR " " HA " 1 0 0 1 21.27 5113 122 + 5114 41 -20.697000 -41.405000 9.651000 116 " " T H 2 "THR " " HB " 1 0 0 1 20.54 5114 122 + 5115 42 -19.728000 -39.638000 8.541000 116 " " T H 2 "THR " " HG1" 1 0 0 1 21.99 5115 122 + 5116 41 -18.927000 -43.030000 9.089000 116 " " T H 2 "THR " "HG21" 1 0 0 1 19.23 5116 122 + 5117 41 -20.533000 -43.648000 8.638000 116 " " T H 2 "THR " "HG22" 1 0 0 1 19.23 5117 122 + 5118 41 -19.442000 -43.007000 7.386000 116 " " T H 2 "THR " "HG23" 1 0 0 1 19.23 5118 122 + 5119 25 -20.681000 -40.621000 5.522000 117 " " K H 2 "LYS " " N " 7 0 0 1 19.97 5119 123 + 5120 3 -20.083000 -40.883000 4.213000 117 " " K H 2 "LYS " " CA " 6 0 0 1 24.67 5120 123 + 5121 2 -18.722000 -40.213000 4.122000 117 " " K H 2 "LYS " " C " 6 0 0 1 21.22 5121 123 + 5122 15 -18.574000 -39.032000 4.444000 117 " " K H 2 "LYS " " O " 8 0 0 1 21.51 5122 123 + 5123 3 -20.986000 -40.409000 3.068000 117 " " K H 2 "LYS " " CB " 6 0 0 1 25.35 5123 123 + 5124 3 -20.344000 -40.641000 1.696000 117 " " K H 2 "LYS " " CG " 6 0 0 1 32.42 5124 123 + 5125 3 -21.294000 -40.370000 0.537000 117 " " K H 2 "LYS " " CD " 6 0 0 1 36.25 5125 123 + 5126 3 -20.629000 -40.737000 -0.790000 117 " " K H 2 "LYS " " CE " 6 0 0 1 41.14 5126 123 + 5127 32 -19.249000 -40.150000 -0.898000 117 " " K H 2 "LYS " " NZ " 7 1 0 1 44.46 5127 123 + 5128 43 -20.669000 -39.676000 5.879000 117 " " K H 2 "LYS " " H " 1 0 0 1 19.97 5128 123 + 5129 41 -19.941000 -41.959000 4.112000 117 " " K H 2 "LYS " " HA " 1 0 0 1 24.67 5129 123 + 5130 41 -21.202000 -39.348000 3.192000 117 " " K H 2 "LYS " " HB3" 1 0 0 1 25.35 5130 123 + 5131 41 -21.939000 -40.936000 3.116000 117 " " K H 2 "LYS " " HB2" 1 0 0 1 25.35 5131 123 + 5132 41 -19.982000 -41.667000 1.635000 117 " " K H 2 "LYS " " HG3" 1 0 0 1 32.42 5132 123 + 5133 41 -19.462000 -40.008000 1.597000 117 " " K H 2 "LYS " " HG2" 1 0 0 1 32.42 5133 123 + 5134 41 -21.564000 -39.314000 0.528000 117 " " K H 2 "LYS " " HD3" 1 0 0 1 36.25 5134 123 + 5135 41 -22.200000 -40.962000 0.665000 117 " " K H 2 "LYS " " HD2" 1 0 0 1 36.25 5135 123 + 5136 41 -21.242000 -40.376000 -1.615000 117 " " K H 2 "LYS " " HE3" 1 0 0 1 41.14 5136 123 + 5137 41 -20.570000 -41.822000 -0.878000 117 " " K H 2 "LYS " " HE2" 1 0 0 1 41.14 5137 123 + 5138 44 -19.224000 -39.258000 -0.424000 117 " " K H 2 "LYS " " HZ1" 1 0 0 1 44.46 5138 123 + 5139 44 -18.582000 -40.776000 -0.471000 117 " " K H 2 "LYS " " HZ2" 1 0 0 1 44.46 5139 123 + 5140 44 -19.013000 -40.020000 -1.871000 117 " " K H 2 "LYS " " HZ3" 1 0 0 1 44.46 5140 123 + 5141 25 -17.718000 -40.975000 3.693000 118 " " G H 2 "GLY " " N " 7 0 0 1 18.11 5141 124 + 5142 3 -16.374000 -40.420000 3.528000 118 " " G H 2 "GLY " " CA " 6 0 0 1 21.08 5142 124 + 5143 2 -16.237000 -39.668000 2.217000 118 " " G H 2 "GLY " " C " 6 0 0 1 21.28 5143 124 + 5144 15 -16.923000 -39.990000 1.247000 118 " " G H 2 "GLY " " O " 8 0 0 1 23.5 5144 124 + 5145 43 -17.879000 -41.948000 3.477000 118 " " G H 2 "GLY " " H " 1 0 0 1 18.11 5145 124 + 5146 41 -15.642000 -41.227000 3.562000 118 " " G H 2 "GLY " " HA3" 1 0 0 1 21.08 5146 124 + 5147 41 -16.155000 -39.747000 4.357000 118 " " G H 2 "GLY " " HA2" 1 0 0 1 21.08 5147 124 + 5148 25 -15.340000 -38.671000 2.175000 119 " " P H 2 "PRO " " N " 7 0 0 1 23.39 5148 125 + 5149 3 -15.172000 -37.839000 0.984000 119 " " P H 2 "PRO " " CA " 6 0 0 1 24.49 5149 125 + 5150 2 -14.336000 -38.486000 -0.126000 119 " " P H 2 "PRO " " C " 6 0 0 1 26.48 5150 125 + 5151 15 -13.527000 -39.395000 0.137000 119 " " P H 2 "PRO " " O " 8 0 0 1 22.58 5151 125 + 5152 3 -14.426000 -36.616000 1.529000 119 " " P H 2 "PRO " " CB " 6 0 0 1 25.28 5152 125 + 5153 3 -13.606000 -37.154000 2.663000 119 " " P H 2 "PRO " " CG " 6 0 0 1 21.8 5153 125 + 5154 3 -14.455000 -38.241000 3.279000 119 " " P H 2 "PRO " " CD " 6 0 0 1 23.32 5154 125 + 5155 41 -16.146000 -37.541000 0.595000 119 " " P H 2 "PRO " " HA " 1 0 0 1 24.49 5155 125 + 5156 41 -15.147000 -35.896000 1.915000 119 " " P H 2 "PRO " " HB3" 1 0 0 1 25.28 5156 125 + 5157 41 -13.763000 -36.225000 0.758000 119 " " P H 2 "PRO " " HB2" 1 0 0 1 25.28 5157 125 + 5158 41 -13.442000 -36.365000 3.396000 119 " " P H 2 "PRO " " HG3" 1 0 0 1 21.8 5158 125 + 5159 41 -12.688000 -37.591000 2.270000 119 " " P H 2 "PRO " " HG2" 1 0 0 1 21.8 5159 125 + 5160 41 -13.816000 -39.074000 3.574000 119 " " P H 2 "PRO " " HD2" 1 0 0 1 23.32 5160 125 + 5161 41 -15.059000 -37.816000 4.081000 119 " " P H 2 "PRO " " HD3" 1 0 0 1 23.32 5161 125 + 5162 25 -14.560000 -38.021000 -1.355000 120 " " S H 2 "SER " " N " 7 0 2 1 22.02 5162 126 + 5163 3 -13.650000 -38.260000 -2.463000 120 " " S H 2 "SER " " CA " 6 0 2 1 21.43 5163 126 + 5164 2 -12.739000 -37.037000 -2.534000 120 " " S H 2 "SER " " C " 6 0 2 1 21.65 5164 126 + 5165 15 -13.194000 -35.918000 -2.325000 120 " " S H 2 "SER " " O " 8 0 2 1 29.48 5165 126 + 5166 3 -14.418000 -38.384000 -3.774000 120 " " S H 2 "SER " " CB " 6 0 2 1 27.06 5166 126 + 5167 16 -15.288000 -39.499000 -3.756000 120 " " S H 2 "SER " " OG " 8 0 2 1 32.66 5167 126 + 5168 43 -15.390000 -37.478000 -1.546000 120 " " S H 2 "SER " " H " 1 0 2 1 22.02 5168 126 + 5169 41 -13.062000 -39.160000 -2.282000 120 " " S H 2 "SER " " HA " 1 0 2 1 21.43 5169 126 + 5170 41 -13.713000 -38.487000 -4.599000 120 " " S H 2 "SER " " HB3" 1 0 2 1 27.06 5170 126 + 5171 41 -14.996000 -37.476000 -3.943000 120 " " S H 2 "SER " " HB2" 1 0 2 1 27.06 5171 126 + 5172 42 -15.920000 -39.401000 -3.040000 120 " " S H 2 "SER " " HG " 1 0 2 1 32.66 5172 126 + 5173 25 -11.462000 -37.251000 -2.824000 121 " " V H 2 "VAL " " N " 7 0 2 1 20.63 5173 127 + 5174 3 -10.500000 -36.133000 -2.920000 121 " " V H 2 "VAL " " CA " 6 0 2 1 20.41 5174 127 + 5175 2 -9.962000 -36.088000 -4.344000 121 " " V H 2 "VAL " " C " 6 0 2 1 25.13 5175 127 + 5176 15 -9.417000 -37.098000 -4.838000 121 " " V H 2 "VAL " " O " 8 0 2 1 22.71 5176 127 + 5177 3 -9.343000 -36.254000 -1.877000 121 " " V H 2 "VAL " " CB " 6 0 2 1 24.05 5177 127 + 5178 3 -8.376000 -35.070000 -1.987000 121 " " V H 2 "VAL " " CG1" 6 0 2 1 24.74 5178 127 + 5179 3 -9.903000 -36.338000 -0.455000 121 " " V H 2 "VAL " " CG2" 6 0 2 1 25.44 5179 127 + 5180 43 -11.131000 -38.192000 -2.984000 121 " " V H 2 "VAL " " H " 1 0 2 1 20.63 5180 127 + 5181 41 -11.036000 -35.204000 -2.728000 121 " " V H 2 "VAL " " HA " 1 0 2 1 20.41 5181 127 + 5182 41 -8.789000 -37.170000 -2.083000 121 " " V H 2 "VAL " " HB " 1 0 2 1 24.05 5182 127 + 5183 41 -7.581000 -35.180000 -1.250000 121 " " V H 2 "VAL " "HG11" 1 0 2 1 24.74 5183 127 + 5184 41 -7.943000 -35.046000 -2.987000 121 " " V H 2 "VAL " "HG12" 1 0 2 1 24.74 5184 127 + 5185 41 -8.916000 -34.141000 -1.803000 121 " " V H 2 "VAL " "HG13" 1 0 2 1 24.74 5185 127 + 5186 41 -9.081000 -36.422000 0.256000 121 " " V H 2 "VAL " "HG21" 1 0 2 1 25.44 5186 127 + 5187 41 -10.480000 -35.439000 -0.238000 121 " " V H 2 "VAL " "HG22" 1 0 2 1 25.44 5187 127 + 5188 41 -10.547000 -37.213000 -0.369000 121 " " V H 2 "VAL " "HG23" 1 0 2 1 25.44 5188 127 + 5189 25 -10.141000 -34.935000 -5.000000 122 " " F H 2 "PHE " " N " 7 0 2 1 21.06 5189 128 + 5190 3 -9.659000 -34.706000 -6.374000 122 " " F H 2 "PHE " " CA " 6 0 2 1 21.73 5190 128 + 5191 2 -8.672000 -33.552000 -6.433000 122 " " F H 2 "PHE " " C " 6 0 2 1 18.73 5191 128 + 5192 15 -8.834000 -32.554000 -5.714000 122 " " F H 2 "PHE " " O " 8 0 2 1 21.8 5192 128 + 5193 3 -10.818000 -34.414000 -7.335000 122 " " F H 2 "PHE " " CB " 6 0 2 1 20.75 5193 128 + 5194 2 -11.890000 -35.468000 -7.318000 122 " " F H 2 "PHE " " CG " 6 0 2 1 22.11 5194 128 + 5195 2 -11.617000 -36.759000 -7.771000 122 " " F H 2 "PHE " " CD1" 6 0 2 1 22.24 5195 128 + 5196 2 -13.150000 -35.184000 -6.803000 122 " " F H 2 "PHE " " CD2" 6 0 2 1 20.22 5196 128 + 5197 2 -12.594000 -37.748000 -7.736000 122 " " F H 2 "PHE " " CE1" 6 0 2 1 23.99 5197 128 + 5198 2 -14.133000 -36.169000 -6.769000 122 " " F H 2 "PHE " " CE2" 6 0 2 1 21.35 5198 128 + 5199 2 -13.851000 -37.448000 -7.240000 122 " " F H 2 "PHE " " CZ " 6 0 2 1 20.81 5199 128 + 5200 43 -10.627000 -34.170000 -4.554000 122 " " F H 2 "PHE " " H " 1 0 2 1 21.06 5200 128 + 5201 41 -9.151000 -35.609000 -6.714000 122 " " F H 2 "PHE " " HA " 1 0 2 1 21.73 5201 128 + 5202 41 -10.430000 -34.309000 -8.348000 122 " " F H 2 "PHE " " HB3" 1 0 2 1 20.75 5202 128 + 5203 41 -11.257000 -33.447000 -7.089000 122 " " F H 2 "PHE " " HB2" 1 0 2 1 20.75 5203 128 + 5204 41 -10.637000 -37.001000 -8.155000 122 " " F H 2 "PHE " " HD1" 1 0 2 1 22.24 5204 128 + 5205 41 -13.370000 -34.196000 -6.427000 122 " " F H 2 "PHE " " HD2" 1 0 2 1 20.22 5205 128 + 5206 41 -12.369000 -38.742000 -8.094000 122 " " F H 2 "PHE " " HE1" 1 0 2 1 23.99 5206 128 + 5207 41 -15.113000 -35.940000 -6.377000 122 " " F H 2 "PHE " " HE2" 1 0 2 1 21.35 5207 128 + 5208 41 -14.618000 -38.208000 -7.217000 122 " " F H 2 "PHE " " HZ " 1 0 2 1 20.81 5208 128 + 5209 25 -7.651000 -33.664000 -7.302000 123 " " P H 2 "PRO " " N " 7 0 0 1 21.85 5209 129 + 5210 3 -6.672000 -32.586000 -7.419000 123 " " P H 2 "PRO " " CA " 6 0 0 1 21.01 5210 129 + 5211 2 -7.227000 -31.367000 -8.175000 123 " " P H 2 "PRO " " C " 6 0 0 1 22.7 5211 129 + 5212 15 -8.045000 -31.516000 -9.100000 123 " " P H 2 "PRO " " O " 8 0 0 1 20.66 5212 129 + 5213 3 -5.530000 -33.247000 -8.210000 123 " " P H 2 "PRO " " CB " 6 0 0 1 23.32 5213 129 + 5214 3 -6.253000 -34.261000 -9.082000 123 " " P H 2 "PRO " " CG " 6 0 0 1 25.64 5214 129 + 5215 3 -7.348000 -34.797000 -8.209000 123 " " P H 2 "PRO " " CD " 6 0 0 1 25.28 5215 129 + 5216 41 -6.321000 -32.288000 -6.431000 123 " " P H 2 "PRO " " HA " 1 0 0 1 21.01 5216 129 + 5217 41 -4.871000 -33.772000 -7.519000 123 " " P H 2 "PRO " " HB3" 1 0 0 1 23.32 5217 129 + 5218 41 -5.054000 -32.501000 -8.846000 123 " " P H 2 "PRO " " HB2" 1 0 0 1 23.32 5218 129 + 5219 41 -5.568000 -35.069000 -9.340000 123 " " P H 2 "PRO " " HG3" 1 0 0 1 25.64 5219 129 + 5220 41 -6.692000 -33.752000 -9.940000 123 " " P H 2 "PRO " " HG2" 1 0 0 1 25.64 5220 129 + 5221 41 -8.224000 -35.012000 -8.821000 123 " " P H 2 "PRO " " HD2" 1 0 0 1 25.28 5221 129 + 5222 41 -6.965000 -35.634000 -7.624000 123 " " P H 2 "PRO " " HD3" 1 0 0 1 25.28 5222 129 + 5223 25 -6.812000 -30.176000 -7.754000 124 " " L H 2 "LEU " " N " 7 0 0 1 21.77 5223 130 + 5224 3 -7.013000 -28.951000 -8.536000 124 " " L H 2 "LEU " " CA " 6 0 0 1 19.59 5224 130 + 5225 2 -5.617000 -28.548000 -9.025000 124 " " L H 2 "LEU " " C " 6 0 0 1 19.94 5225 130 + 5226 15 -4.875000 -27.873000 -8.329000 124 " " L H 2 "LEU " " O " 8 0 0 1 20.37 5226 130 + 5227 3 -7.657000 -27.851000 -7.687000 124 " " L H 2 "LEU " " CB " 6 0 0 1 19.64 5227 130 + 5228 3 -9.074000 -28.135000 -7.171000 124 " " L H 2 "LEU " " CG " 6 0 0 1 20.51 5228 130 + 5229 3 -9.445000 -27.106000 -6.111000 124 " " L H 2 "LEU " " CD1" 6 0 0 1 21.09 5229 130 + 5230 3 -10.103000 -28.111000 -8.330000 124 " " L H 2 "LEU " " CD2" 6 0 0 1 24.84 5230 130 + 5231 43 -6.339000 -30.091000 -6.866000 124 " " L H 2 "LEU " " H " 1 0 0 1 21.77 5231 130 + 5232 41 -7.650000 -29.168000 -9.394000 124 " " L H 2 "LEU " " HA " 1 0 0 1 19.59 5232 130 + 5233 41 -7.660000 -26.918000 -8.250000 124 " " L H 2 "LEU " " HB3" 1 0 0 1 19.64 5233 130 + 5234 41 -7.007000 -27.621000 -6.843000 124 " " L H 2 "LEU " " HB2" 1 0 0 1 19.64 5234 130 + 5235 41 -9.087000 -29.125000 -6.715000 124 " " L H 2 "LEU " " HG " 1 0 0 1 20.51 5235 130 + 5236 41 -10.452000 -27.308000 -5.745000 124 " " L H 2 "LEU " "HD11" 1 0 0 1 21.09 5236 130 + 5237 41 -8.739000 -27.166000 -5.283000 124 " " L H 2 "LEU " "HD12" 1 0 0 1 21.09 5237 130 + 5238 41 -9.411000 -26.107000 -6.546000 124 " " L H 2 "LEU " "HD13" 1 0 0 1 21.09 5238 130 + 5239 41 -11.099000 -28.315000 -7.937000 124 " " L H 2 "LEU " "HD21" 1 0 0 1 24.84 5239 130 + 5240 41 -10.094000 -27.129000 -8.804000 124 " " L H 2 "LEU " "HD22" 1 0 0 1 24.84 5240 130 + 5241 41 -9.840000 -28.871000 -9.065000 124 " " L H 2 "LEU " "HD23" 1 0 0 1 24.84 5241 130 + 5242 25 -5.255000 -29.038000 -10.203000 125 " " A H 2 "ALA " " N " 7 0 0 1 21.86 5242 131 + 5243 3 -3.877000 -28.961000 -10.676000 125 " " A H 2 "ALA " " CA " 6 0 0 1 24.09 5243 131 + 5244 2 -3.475000 -27.533000 -11.045000 125 " " A H 2 "ALA " " C " 6 0 0 1 21.3 5244 131 + 5245 15 -4.263000 -26.787000 -11.635000 125 " " A H 2 "ALA " " O " 8 0 0 1 21.59 5245 131 + 5246 3 -3.660000 -29.914000 -11.877000 125 " " A H 2 "ALA " " CB " 6 0 0 1 23.09 5246 131 + 5247 43 -5.941000 -29.479000 -10.799000 125 " " A H 2 "ALA " " H " 1 0 0 1 21.86 5247 131 + 5248 41 -3.227000 -29.292000 -9.866000 125 " " A H 2 "ALA " " HA " 1 0 0 1 24.09 5248 131 + 5249 41 -2.626000 -29.843000 -12.216000 125 " " A H 2 "ALA " " HB1" 1 0 0 1 23.09 5249 131 + 5250 41 -3.872000 -30.939000 -11.571000 125 " " A H 2 "ALA " " HB2" 1 0 0 1 23.09 5250 131 + 5251 41 -4.329000 -29.632000 -12.690000 125 " " A H 2 "ALA " " HB3" 1 0 0 1 23.09 5251 131 + 5252 25 -2.235000 -27.146000 -10.706000 126 " " P H 2 "PRO " " N " 7 0 0 1 23.26 5252 132 + 5253 3 -1.796000 -25.865000 -11.261000 126 " " P H 2 "PRO " " CA " 6 0 0 1 23.74 5253 132 + 5254 2 -1.640000 -26.067000 -12.774000 126 " " P H 2 "PRO " " C " 6 0 0 1 29.39 5254 132 + 5255 15 -1.084000 -27.080000 -13.204000 126 " " P H 2 "PRO " " O " 8 0 0 1 30.36 5255 132 + 5256 3 -0.433000 -25.621000 -10.585000 126 " " P H 2 "PRO " " CB " 6 0 0 1 24.79 5256 132 + 5257 3 0.061000 -26.989000 -10.185000 126 " " P H 2 "PRO " " CG " 6 0 0 1 25.8 5257 132 + 5258 3 -1.185000 -27.823000 -9.913000 126 " " P H 2 "PRO " " CD " 6 0 0 1 24.07 5258 132 + 5259 41 -2.503000 -25.067000 -11.035000 126 " " P H 2 "PRO " " HA " 1 0 0 1 23.74 5259 132 + 5260 41 -0.576000 -25.013000 -9.692000 126 " " P H 2 "PRO " " HB3" 1 0 0 1 24.79 5260 132 + 5261 41 0.256000 -25.185000 -11.308000 126 " " P H 2 "PRO " " HB2" 1 0 0 1 24.79 5261 132 + 5262 41 0.649000 -26.909000 -9.271000 126 " " P H 2 "PRO " " HG3" 1 0 0 1 25.8 5262 132 + 5263 41 0.618000 -27.429000 -11.012000 126 " " P H 2 "PRO " " HG2" 1 0 0 1 25.8 5263 132 + 5264 41 -1.035000 -28.831000 -10.300000 126 " " P H 2 "PRO " " HD2" 1 0 0 1 24.07 5264 132 + 5265 41 -1.436000 -27.760000 -8.854000 126 " " P H 2 "PRO " " HD3" 1 0 0 1 24.07 5265 132 + 5266 25 -2.175000 -25.140000 -13.563000 127 " " S H 2 "SER " " N " 7 0 0 1 33.83 5266 133 + 5267 3 -2.068000 -25.199000 -15.026000 127 " " S H 2 "SER " " CA " 6 0 0 1 39.3 5267 133 + 5268 2 -1.855000 -23.796000 -15.564000 127 " " S H 2 "SER " " C " 6 0 0 1 40.61 5268 133 + 5269 15 -1.755000 -22.843000 -14.792000 127 " " S H 2 "SER " " O " 8 0 0 1 39.27 5269 133 + 5270 3 -3.341000 -25.793000 -15.649000 127 " " S H 2 "SER " " CB " 6 0 0 1 42.23 5270 133 + 5271 16 -4.383000 -24.827000 -15.721000 127 " " S H 2 "SER " " OG " 8 0 0 1 39.64 5271 133 + 5272 43 -2.676000 -24.361000 -13.160000 127 " " S H 2 "SER " " H " 1 0 0 1 33.83 5272 133 + 5273 41 -1.214000 -25.820000 -15.297000 127 " " S H 2 "SER " " HA " 1 0 0 1 39.3 5273 133 + 5274 41 -3.674000 -26.642000 -15.053000 127 " " S H 2 "SER " " HB3" 1 0 0 1 42.23 5274 133 + 5275 41 -3.117000 -26.161000 -16.650000 127 " " S H 2 "SER " " HB2" 1 0 0 1 42.23 5275 133 + 5276 42 -5.234000 -25.272000 -15.711000 127 " " S H 2 "SER " " HG " 1 0 0 1 39.64 5276 133 + 5277 25 -1.828000 -23.663000 -16.889000 128 " " S H 2 "SER " " N " 7 0 0 1 43.84 5277 134 + 5278 3 -1.733000 -22.343000 -17.513000 128 " " S H 2 "SER " " CA " 6 0 0 1 45.57 5278 134 + 5279 2 -2.991000 -21.476000 -17.314000 128 " " S H 2 "SER " " C " 6 0 0 1 43.5 5279 134 + 5280 15 -2.973000 -20.283000 -17.631000 128 " " S H 2 "SER " " O " 8 0 0 1 44.63 5280 134 + 5281 3 -1.397000 -22.470000 -18.999000 128 " " S H 2 "SER " " CB " 6 0 0 1 48.42 5281 134 + 5282 16 -0.810000 -21.271000 -19.463000 128 " " S H 2 "SER " " OG " 8 0 0 1 54.24 5282 134 + 5283 43 -1.873000 -24.481000 -17.480000 128 " " S H 2 "SER " " H " 1 0 0 1 43.84 5283 134 + 5284 41 -0.903000 -21.821000 -17.038000 128 " " S H 2 "SER " " HA " 1 0 0 1 45.57 5284 134 + 5285 41 -2.309000 -22.669000 -19.562000 128 " " S H 2 "SER " " HB3" 1 0 0 1 48.42 5285 134 + 5286 41 -0.700000 -23.295000 -19.144000 128 " " S H 2 "SER " " HB2" 1 0 0 1 48.42 5286 134 + 5287 42 -1.425000 -20.544000 -19.338000 128 " " S H 2 "SER " " HG " 1 0 0 1 54.24 5287 134 + 5288 25 -4.062000 -22.077000 -16.781000 129 " " K H 2 "LYS " " N " 7 0 0 1 39.99 5288 135 + 5289 3 -5.330000 -21.366000 -16.489000 129 " " K H 2 "LYS " " CA " 6 0 0 1 38.6 5289 135 + 5290 2 -5.431000 -20.922000 -15.015000 129 " " K H 2 "LYS " " C " 6 0 0 1 36.23 5290 135 + 5291 15 -6.409000 -20.239000 -14.595000 129 " " K H 2 "LYS " " O " 8 0 0 1 23.62 5291 135 + 5292 3 -6.543000 -22.227000 -16.877000 129 " " K H 2 "LYS " " CB " 6 0 0 1 41.32 5292 135 + 5293 3 -6.608000 -22.649000 -18.351000 129 " " K H 2 "LYS " " CG " 6 0 0 1 43.96 5293 135 + 5294 3 -6.534000 -21.464000 -19.314000 129 " " K H 2 "LYS " " CD " 6 0 0 1 48.66 5294 135 + 5295 3 -6.373000 -21.943000 -20.752000 129 " " K H 2 "LYS " " CE " 6 0 0 1 52.87 5295 135 + 5296 32 -6.147000 -20.813000 -21.692000 129 " " K H 2 "LYS " " NZ " 7 1 0 1 56.28 5296 135 + 5297 43 -4.030000 -23.062000 -16.558000 129 " " K H 2 "LYS " " H " 1 0 0 1 39.99 5297 135 + 5298 41 -5.353000 -20.468000 -17.106000 129 " " K H 2 "LYS " " HA " 1 0 0 1 38.6 5298 135 + 5299 41 -7.459000 -21.698000 -16.613000 129 " " K H 2 "LYS " " HB3" 1 0 0 1 41.32 5299 135 + 5300 41 -6.570000 -23.116000 -16.246000 129 " " K H 2 "LYS " " HB2" 1 0 0 1 41.32 5300 135 + 5301 41 -7.530000 -23.203000 -18.529000 129 " " K H 2 "LYS " " HG3" 1 0 0 1 43.96 5301 135 + 5302 41 -5.794000 -23.341000 -18.566000 129 " " K H 2 "LYS " " HG2" 1 0 0 1 43.96 5302 135 + 5303 41 -5.689000 -20.831000 -19.046000 129 " " K H 2 "LYS " " HD3" 1 0 0 1 48.66 5303 135 + 5304 41 -7.444000 -20.870000 -19.229000 129 " " K H 2 "LYS " " HD2" 1 0 0 1 48.66 5304 135 + 5305 41 -7.265000 -22.492000 -21.053000 129 " " K H 2 "LYS " " HE3" 1 0 0 1 52.87 5305 135 + 5306 41 -5.535000 -22.637000 -20.811000 129 " " K H 2 "LYS " " HE2" 1 0 0 1 52.87 5306 135 + 5307 44 -5.307000 -20.318000 -21.428000 129 " " K H 2 "LYS " " HZ1" 1 0 0 1 56.28 5307 135 + 5308 44 -6.046000 -21.171000 -22.631000 129 " " K H 2 "LYS " " HZ2" 1 0 0 1 56.28 5308 135 + 5309 44 -6.935000 -20.182000 -21.656000 129 " " K H 2 "LYS " " HZ3" 1 0 0 1 56.28 5309 135 + 5310 25 -4.416000 -21.317000 -14.237000 130 " " S H 2 "SER " " N " 7 0 0 1 36.7 5310 136 + 5311 3 -4.289000 -20.887000 -12.843000 130 " " S H 2 "SER " " CA " 6 0 0 1 35.48 5311 136 + 5312 2 -2.926000 -20.221000 -12.495000 130 " " S H 2 "SER " " C " 6 0 0 1 41.19 5312 136 + 5313 15 -2.283000 -20.591000 -11.500000 130 " " S H 2 "SER " " O " 8 0 0 1 38.35 5313 136 + 5314 3 -4.685000 -22.019000 -11.860000 130 " " S H 2 "SER " " CB " 6 0 0 1 39.35 5314 136 + 5315 16 -3.928000 -23.204000 -12.031000 130 " " S H 2 "SER " " OG " 8 0 0 1 35.78 5315 136 + 5316 43 -3.705000 -21.932000 -14.607000 130 " " S H 2 "SER " " H " 1 0 0 1 36.7 5316 136 + 5317 41 -5.038000 -20.107000 -12.708000 130 " " S H 2 "SER " " HA " 1 0 0 1 35.48 5317 136 + 5318 41 -5.744000 -22.246000 -11.978000 130 " " S H 2 "SER " " HB3" 1 0 0 1 39.35 5318 136 + 5319 41 -4.574000 -21.664000 -10.836000 130 " " S H 2 "SER " " HB2" 1 0 0 1 39.35 5319 136 + 5320 42 -3.219000 -23.228000 -11.384000 130 " " S H 2 "SER " " HG " 1 0 0 1 35.78 5320 136 + 5321 25 -2.538000 -19.214000 -13.299000 131 " " T H 2 "THR " " N " 7 0 2 1 43.18 5321 137 + 5322 3 -1.337000 -18.356000 -13.063000 131 " " T H 2 "THR " " CA " 6 0 2 1 46.37 5322 137 + 5323 2 -1.581000 -16.818000 -13.062000 131 " " T H 2 "THR " " C " 6 0 2 1 46.12 5323 137 + 5324 15 -2.293000 -16.282000 -13.921000 131 " " T H 2 "THR " " O " 8 0 2 1 48.55 5324 137 + 5325 3 -0.187000 -18.686000 -14.039000 131 " " T H 2 "THR " " CB " 6 0 2 1 48.36 5325 137 + 5326 16 0.935000 -17.830000 -13.769000 131 " " T H 2 "THR " " OG1" 8 0 2 1 49.67 5326 137 + 5327 3 -0.631000 -18.513000 -15.488000 131 " " T H 2 "THR " " CG2" 6 0 2 1 45.03 5327 137 + 5328 43 -3.072000 -18.995000 -14.128000 131 " " T H 2 "THR " " H " 1 0 2 1 43.18 5328 137 + 5329 41 -0.973000 -18.608000 -12.067000 131 " " T H 2 "THR " " HA " 1 0 2 1 46.37 5329 137 + 5330 41 0.117000 -19.722000 -13.886000 131 " " T H 2 "THR " " HB " 1 0 2 1 48.36 5330 137 + 5331 42 1.037000 -17.725000 -12.820000 131 " " T H 2 "THR " " HG1" 1 0 2 1 49.67 5331 137 + 5332 41 0.198000 -18.752000 -16.154000 131 " " T H 2 "THR " "HG21" 1 0 2 1 45.03 5332 137 + 5333 41 -1.467000 -19.182000 -15.695000 131 " " T H 2 "THR " "HG22" 1 0 2 1 45.03 5333 137 + 5334 41 -0.943000 -17.482000 -15.652000 131 " " T H 2 "THR " "HG23" 1 0 2 1 45.03 5334 137 + 5335 25 -0.949000 -16.121000 -12.113000 132 " " S H 2 "SER " " N " 7 0 2 1 39.67 5335 138 + 5336 3 -1.260000 -14.720000 -11.806000 132 " " S H 2 "SER " " CA " 6 0 2 1 36.01 5336 138 + 5337 2 -0.052000 -13.961000 -11.231000 132 " " S H 2 "SER " " C " 6 0 2 1 34.29 5337 138 + 5338 15 0.311000 -14.141000 -10.073000 132 " " S H 2 "SER " " O " 8 0 2 1 28.59 5338 138 + 5339 3 -2.444000 -14.649000 -10.827000 132 " " S H 2 "SER " " CB " 6 0 2 1 37.37 5339 138 + 5340 16 -2.699000 -13.325000 -10.384000 132 " " S H 2 "SER " " OG " 8 0 2 1 39.81 5340 138 + 5341 43 -0.219000 -16.557000 -11.568000 132 " " S H 2 "SER " " H " 1 0 2 1 39.67 5341 138 + 5342 41 -1.558000 -14.229000 -12.733000 132 " " S H 2 "SER " " HA " 1 0 2 1 36.01 5342 138 + 5343 41 -2.241000 -15.286000 -9.966000 132 " " S H 2 "SER " " HB3" 1 0 2 1 37.37 5343 138 + 5344 41 -3.337000 -15.048000 -11.308000 132 " " S H 2 "SER " " HB2" 1 0 2 1 37.37 5344 138 + 5345 42 -3.254000 -13.350000 -9.601000 132 " " S H 2 "SER " " HG " 1 0 2 1 39.81 5345 138 + 5346 25 0.558000 -13.103000 -12.044000 133 " " G H 2 "GLY " " N " 7 0 0 1 33.9 5346 139 + 5347 3 1.740000 -12.340000 -11.632000 133 " " G H 2 "GLY " " CA " 6 0 0 1 30.9 5347 139 + 5348 2 2.912000 -13.213000 -11.196000 133 " " G H 2 "GLY " " C " 6 0 0 1 23.7 5348 139 + 5349 15 3.586000 -12.886000 -10.228000 133 " " G H 2 "GLY " " O " 8 0 0 1 25.31 5349 139 + 5350 43 0.209000 -12.959000 -12.981000 133 " " G H 2 "GLY " " H " 1 0 0 1 33.9 5350 139 + 5351 41 1.470000 -11.665000 -10.820000 133 " " G H 2 "GLY " " HA3" 1 0 0 1 30.9 5351 139 + 5352 41 2.056000 -11.693000 -12.450000 133 " " G H 2 "GLY " " HA2" 1 0 0 1 30.9 5352 139 + 5353 25 3.133000 -14.325000 -11.898000 134 " " G H 2 "GLY " " N " 7 0 0 1 23.43 5353 140 + 5354 3 4.195000 -15.295000 -11.557000 134 " " G H 2 "GLY " " CA " 6 0 0 1 19.99 5354 140 + 5355 2 3.846000 -16.275000 -10.430000 134 " " G H 2 "GLY " " C " 6 0 0 1 20.69 5355 140 + 5356 15 4.713000 -16.999000 -9.928000 134 " " G H 2 "GLY " " O " 8 0 0 1 22.19 5356 140 + 5357 43 2.561000 -14.536000 -12.704000 134 " " G H 2 "GLY " " H " 1 0 0 1 23.43 5357 140 + 5358 41 5.106000 -14.756000 -11.296000 134 " " G H 2 "GLY " " HA3" 1 0 0 1 19.99 5358 140 + 5359 41 4.471000 -15.856000 -12.450000 134 " " G H 2 "GLY " " HA2" 1 0 0 1 19.99 5359 140 + 5360 25 2.592000 -16.295000 -10.009000 135 " " T H 2 "THR " " N " 7 0 2 1 21.96 5360 141 + 5361 3 2.139000 -17.255000 -8.986000 135 " " T H 2 "THR " " CA " 6 0 2 1 21.68 5361 141 + 5362 2 1.202000 -18.272000 -9.629000 135 " " T H 2 "THR " " C " 6 0 2 1 26.9 5362 141 + 5363 15 0.602000 -17.993000 -10.668000 135 " " T H 2 "THR " " O " 8 0 2 1 25.16 5363 141 + 5364 3 1.432000 -16.564000 -7.803000 135 " " T H 2 "THR " " CB " 6 0 2 1 27.93 5364 141 + 5365 16 0.185000 -16.017000 -8.239000 135 " " T H 2 "THR " " OG1" 8 0 2 1 27.71 5365 141 + 5366 3 2.297000 -15.448000 -7.237000 135 " " T H 2 "THR " " CG2" 6 0 2 1 25.84 5366 141 + 5367 43 1.921000 -15.643000 -10.390000 135 " " T H 2 "THR " " H " 1 0 2 1 21.96 5367 141 + 5368 41 3.011000 -17.785000 -8.603000 135 " " T H 2 "THR " " HA " 1 0 2 1 21.68 5368 141 + 5369 41 1.244000 -17.300000 -7.021000 135 " " T H 2 "THR " " HB " 1 0 2 1 27.93 5369 141 + 5370 42 0.343000 -15.374000 -8.934000 135 " " T H 2 "THR " " HG1" 1 0 2 1 27.71 5370 141 + 5371 41 1.779000 -14.974000 -6.403000 135 " " T H 2 "THR " "HG21" 1 0 2 1 25.84 5371 141 + 5372 41 3.243000 -15.862000 -6.888000 135 " " T H 2 "THR " "HG22" 1 0 2 1 25.84 5372 141 + 5373 41 2.489000 -14.707000 -8.013000 135 " " T H 2 "THR " "HG23" 1 0 2 1 25.84 5373 141 + 5374 25 1.100000 -19.452000 -9.023000 136 " " A H 2 "ALA " " N " 7 0 2 1 20.57 5374 142 + 5375 3 0.217000 -20.491000 -9.495000 136 " " A H 2 "ALA " " CA " 6 0 2 1 20.33 5375 142 + 5376 2 -0.660000 -20.859000 -8.330000 136 " " A H 2 "ALA " " C " 6 0 2 1 23.52 5376 142 + 5377 15 -0.209000 -20.850000 -7.177000 136 " " A H 2 "ALA " " O " 8 0 2 1 24.34 5377 142 + 5378 3 1.028000 -21.719000 -9.977000 136 " " A H 2 "ALA " " CB " 6 0 2 1 20.29 5378 142 + 5379 43 1.653000 -19.647000 -8.201000 136 " " A H 2 "ALA " " H " 1 0 2 1 20.57 5379 142 + 5380 41 -0.396000 -20.111000 -10.312000 136 " " A H 2 "ALA " " HA " 1 0 2 1 20.33 5380 142 + 5381 41 0.344000 -22.491000 -10.329000 136 " " A H 2 "ALA " " HB1" 1 0 2 1 20.29 5381 142 + 5382 41 1.689000 -21.422000 -10.791000 136 " " A H 2 "ALA " " HB2" 1 0 2 1 20.29 5382 142 + 5383 41 1.622000 -22.110000 -9.151000 136 " " A H 2 "ALA " " HB3" 1 0 2 1 20.29 5383 142 + 5384 25 -1.913000 -21.177000 -8.621000 137 " " A H 2 "ALA " " N " 7 0 2 1 21.46 5384 143 + 5385 3 -2.807000 -21.684000 -7.595000 137 " " A H 2 "ALA " " CA " 6 0 2 1 17.95 5385 143 + 5386 2 -3.041000 -23.166000 -7.831000 137 " " A H 2 "ALA " " C " 6 0 2 1 19.75 5386 143 + 5387 15 -3.105000 -23.633000 -8.983000 137 " " A H 2 "ALA " " O " 8 0 2 1 19.22 5387 143 + 5388 3 -4.110000 -20.899000 -7.570000 137 " " A H 2 "ALA " " CB " 6 0 2 1 16.16 5388 143 + 5389 43 -2.256000 -21.068000 -9.565000 137 " " A H 2 "ALA " " H " 1 0 2 1 21.46 5389 143 + 5390 41 -2.319000 -21.565000 -6.628000 137 " " A H 2 "ALA " " HA " 1 0 2 1 17.95 5390 143 + 5391 41 -4.761000 -21.299000 -6.793000 137 " " A H 2 "ALA " " HB1" 1 0 2 1 16.16 5391 143 + 5392 41 -3.899000 -19.850000 -7.362000 137 " " A H 2 "ALA " " HB2" 1 0 2 1 16.16 5392 143 + 5393 41 -4.605000 -20.984000 -8.537000 137 " " A H 2 "ALA " " HB3" 1 0 2 1 16.16 5393 143 + 5394 25 -3.120000 -23.915000 -6.733000 138 " " L H 2 "LEU " " N " 7 0 2 1 19.89 5394 144 + 5395 3 -3.421000 -25.342000 -6.802000 138 " " L H 2 "LEU " " CA " 6 0 2 1 19.26 5395 144 + 5396 2 -4.246000 -25.717000 -5.591000 138 " " L H 2 "LEU " " C " 6 0 2 1 21.19 5396 144 + 5397 15 -4.378000 -24.922000 -4.659000 138 " " L H 2 "LEU " " O " 8 0 2 1 19.54 5397 144 + 5398 3 -2.138000 -26.179000 -6.887000 138 " " L H 2 "LEU " " CB " 6 0 2 1 19.72 5398 144 + 5399 3 -1.114000 -26.018000 -5.753000 138 " " L H 2 "LEU " " CG " 6 0 2 1 21.49 5399 144 + 5400 3 -1.294000 -27.136000 -4.733000 138 " " L H 2 "LEU " " CD1" 6 0 2 1 24.2 5400 144 + 5401 3 0.310000 -26.013000 -6.295000 138 " " L H 2 "LEU " " CD2" 6 0 2 1 26.05 5401 144 + 5402 43 -2.970000 -23.498000 -5.825000 138 " " L H 2 "LEU " " H " 1 0 2 1 19.89 5402 144 + 5403 41 -4.015000 -25.528000 -7.697000 138 " " L H 2 "LEU " " HA " 1 0 2 1 19.26 5403 144 + 5404 41 -1.648000 -25.987000 -7.842000 138 " " L H 2 "LEU " " HB3" 1 0 2 1 19.72 5404 144 + 5405 41 -2.403000 -27.232000 -6.983000 138 " " L H 2 "LEU " " HB2" 1 0 2 1 19.72 5405 144 + 5406 41 -1.297000 -25.065000 -5.256000 138 " " L H 2 "LEU " " HG " 1 0 2 1 21.49 5406 144 + 5407 41 -0.566000 -27.017000 -3.931000 138 " " L H 2 "LEU " "HD11" 1 0 2 1 24.2 5407 144 + 5408 41 -2.301000 -27.091000 -4.318000 138 " " L H 2 "LEU " "HD12" 1 0 2 1 24.2 5408 144 + 5409 41 -1.144000 -28.100000 -5.219000 138 " " L H 2 "LEU " "HD13" 1 0 2 1 24.2 5409 144 + 5410 41 1.013000 -25.898000 -5.470000 138 " " L H 2 "LEU " "HD21" 1 0 2 1 26.05 5410 144 + 5411 41 0.506000 -26.953000 -6.810000 138 " " L H 2 "LEU " "HD22" 1 0 2 1 26.05 5411 144 + 5412 41 0.431000 -25.185000 -6.993000 138 " " L H 2 "LEU " "HD23" 1 0 2 1 26.05 5412 144 + 5413 25 -4.821000 -26.912000 -5.597000 139 " " G H 2 "GLY " " N " 7 0 2 1 18.46 5413 145 + 5414 3 -5.578000 -27.315000 -4.424000 139 " " G H 2 "GLY " " CA " 6 0 2 1 20.63 5414 145 + 5415 2 -6.150000 -28.708000 -4.474000 139 " " G H 2 "GLY " " C " 6 0 2 1 16.36 5415 145 + 5416 15 -5.729000 -29.546000 -5.275000 139 " " G H 2 "GLY " " O " 8 0 2 1 17.07 5416 145 + 5417 43 -4.726000 -27.514000 -6.402000 139 " " G H 2 "GLY " " H " 1 0 2 1 18.46 5417 145 + 5418 41 -6.383000 -26.601000 -4.252000 139 " " G H 2 "GLY " " HA3" 1 0 2 1 20.63 5418 145 + 5419 41 -4.951000 -27.215000 -3.538000 139 " " G H 2 "GLY " " HA2" 1 0 2 1 20.63 5419 145 + 5420 25 -7.127000 -28.947000 -3.597000 140 " " C H 2 "CYS " " N " 7 0 2 1 18.48 5420 146 + 5421 3 -7.830000 -30.219000 -3.547000 140 " " C H 2 "CYS " " CA " 6 0 2 1 19.02 5421 146 + 5422 2 -9.298000 -29.932000 -3.378000 140 " " C H 2 "CYS " " C " 6 0 2 1 21.69 5422 146 + 5423 15 -9.666000 -29.071000 -2.582000 140 " " C H 2 "CYS " " O " 8 0 2 1 20.66 5423 146 + 5424 3 -7.324000 -31.103000 -2.392000 140 " " C H 2 "CYS " " CB " 6 0 2 1 22.82 5424 146 + 5425 49 -5.724000 -31.868000 -2.770000 140 " " C H 2 "CYS " " SG " 16 0 2 1 25.88 5425 146 + 5426 43 -7.401000 -28.232000 -2.938000 140 " " C H 2 "CYS " " H " 1 0 2 1 18.48 5426 146 + 5427 41 -7.678000 -30.745000 -4.489000 140 " " C H 2 "CYS " " HA " 1 0 2 1 19.02 5427 146 + 5428 41 -8.058000 -31.882000 -2.183000 140 " " C H 2 "CYS " " HB3" 1 0 2 1 22.82 5428 146 + 5429 41 -7.233000 -30.501000 -1.488000 140 " " C H 2 "CYS " " HB2" 1 0 2 1 22.82 5429 146 + 5430 25 -10.108000 -30.656000 -4.142000 141 " " L H 2 "LEU " " N " 7 0 2 1 21.31 5430 147 + 5431 3 -11.549000 -30.657000 -3.993000 141 " " L H 2 "LEU " " CA " 6 0 2 1 23.04 5431 147 + 5432 2 -11.949000 -31.859000 -3.133000 141 " " L H 2 "LEU " " C " 6 0 2 1 21.37 5432 147 + 5433 15 -11.621000 -33.016000 -3.447000 141 " " L H 2 "LEU " " O " 8 0 2 1 24.72 5433 147 + 5434 3 -12.203000 -30.729000 -5.376000 141 " " L H 2 "LEU " " CB " 6 0 2 1 22.9 5434 147 + 5435 3 -13.727000 -30.834000 -5.403000 141 " " L H 2 "LEU " " CG " 6 0 2 1 22.86 5435 147 + 5436 3 -14.384000 -29.581000 -4.822000 141 " " L H 2 "LEU " " CD1" 6 0 2 1 22.65 5436 147 + 5437 3 -14.207000 -31.092000 -6.830000 141 " " L H 2 "LEU " " CD2" 6 0 2 1 23.41 5437 147 + 5438 43 -9.725000 -31.243000 -4.870000 141 " " L H 2 "LEU " " H " 1 0 2 1 21.31 5438 147 + 5439 41 -11.860000 -29.739000 -3.495000 141 " " L H 2 "LEU " " HA " 1 0 2 1 23.04 5439 147 + 5440 41 -11.776000 -31.563000 -5.932000 141 " " L H 2 "LEU " " HB3" 1 0 2 1 22.9 5440 147 + 5441 41 -11.892000 -29.867000 -5.966000 141 " " L H 2 "LEU " " HB2" 1 0 2 1 22.9 5441 147 + 5442 41 -14.019000 -31.686000 -4.788000 141 " " L H 2 "LEU " " HG " 1 0 2 1 22.86 5442 147 + 5443 41 -15.468000 -29.689000 -4.857000 141 " " L H 2 "LEU " "HD11" 1 0 2 1 22.65 5443 147 + 5444 41 -14.065000 -29.449000 -3.788000 141 " " L H 2 "LEU " "HD12" 1 0 2 1 22.65 5444 147 + 5445 41 -14.088000 -28.710000 -5.407000 141 " " L H 2 "LEU " "HD13" 1 0 2 1 22.65 5445 147 + 5446 41 -15.294000 -31.166000 -6.840000 141 " " L H 2 "LEU " "HD21" 1 0 2 1 23.41 5446 147 + 5447 41 -13.893000 -30.270000 -7.474000 141 " " L H 2 "LEU " "HD22" 1 0 2 1 23.41 5447 147 + 5448 41 -13.777000 -32.024000 -7.196000 141 " " L H 2 "LEU " "HD23" 1 0 2 1 23.41 5448 147 + 5449 25 -12.646000 -31.582000 -2.038000 142 " " V H 2 "VAL " " N " 7 0 2 1 20.67 5449 148 + 5450 3 -13.053000 -32.629000 -1.099000 142 " " V H 2 "VAL " " CA " 6 0 2 1 23.46 5450 148 + 5451 2 -14.575000 -32.747000 -1.170000 142 " " V H 2 "VAL " " C " 6 0 2 1 22.02 5451 148 + 5452 15 -15.293000 -31.909000 -0.629000 142 " " V H 2 "VAL " " O " 8 0 2 1 24.46 5452 148 + 5453 3 -12.574000 -32.324000 0.331000 142 " " V H 2 "VAL " " CB " 6 0 2 1 25.95 5453 148 + 5454 3 -12.950000 -33.459000 1.275000 142 " " V H 2 "VAL " " CG1" 6 0 2 1 24.11 5454 148 + 5455 3 -11.049000 -32.078000 0.347000 142 " " V H 2 "VAL " " CG2" 6 0 2 1 22.39 5455 148 + 5456 43 -12.909000 -30.628000 -1.835000 142 " " V H 2 "VAL " " H " 1 0 2 1 20.67 5456 148 + 5457 41 -12.615000 -33.574000 -1.419000 142 " " V H 2 "VAL " " HA " 1 0 2 1 23.46 5457 148 + 5458 41 -13.071000 -31.416000 0.672000 142 " " V H 2 "VAL " " HB " 1 0 2 1 25.95 5458 148 + 5459 41 -12.603000 -33.225000 2.281000 142 " " V H 2 "VAL " "HG11" 1 0 2 1 24.11 5459 148 + 5460 41 -14.033000 -33.581000 1.284000 142 " " V H 2 "VAL " "HG12" 1 0 2 1 24.11 5460 148 + 5461 41 -12.483000 -34.384000 0.936000 142 " " V H 2 "VAL " "HG13" 1 0 2 1 24.11 5461 148 + 5462 41 -10.726000 -31.864000 1.366000 142 " " V H 2 "VAL " "HG21" 1 0 2 1 22.39 5462 148 + 5463 41 -10.533000 -32.966000 -0.018000 142 " " V H 2 "VAL " "HG22" 1 0 2 1 22.39 5463 148 + 5464 41 -10.810000 -31.230000 -0.295000 142 " " V H 2 "VAL " "HG23" 1 0 2 1 22.39 5464 148 + 5465 25 -15.044000 -33.776000 -1.868000 143 " " K H 2 "LYS " " N " 7 0 2 1 21.67 5465 149 + 5466 3 -16.440000 -33.847000 -2.283000 143 " " K H 2 "LYS " " CA " 6 0 2 1 23.32 5466 149 + 5467 2 -17.240000 -34.994000 -1.651000 143 " " K H 2 "LYS " " C " 6 0 2 1 25.31 5467 149 + 5468 15 -16.742000 -36.117000 -1.524000 143 " " K H 2 "LYS " " O " 8 0 2 1 23.72 5468 149 + 5469 3 -16.506000 -33.954000 -3.820000 143 " " K H 2 "LYS " " CB " 6 0 2 1 26.67 5469 149 + 5470 3 -17.935000 -33.784000 -4.387000 143 " " K H 2 "LYS " " CG " 6 0 2 1 29.51 5470 149 + 5471 3 -17.982000 -33.717000 -5.911000 143 " " K H 2 "LYS " " CD " 6 0 2 1 31.12 5471 149 + 5472 3 -19.436000 -33.521000 -6.415000 143 " " K H 2 "LYS " " CE " 6 0 2 1 34.89 5472 149 + 5473 32 -20.278000 -34.746000 -6.306000 143 " " K H 2 "LYS " " NZ " 7 1 2 1 41.99 5473 149 + 5474 43 -14.429000 -34.535000 -2.124000 143 " " K H 2 "LYS " " H " 1 0 2 1 21.67 5474 149 + 5475 41 -16.919000 -32.911000 -1.995000 143 " " K H 2 "LYS " " HA " 1 0 2 1 23.32 5475 149 + 5476 41 -16.105000 -34.918000 -4.133000 143 " " K H 2 "LYS " " HB3" 1 0 2 1 26.67 5476 149 + 5477 41 -15.849000 -33.205000 -4.263000 143 " " K H 2 "LYS " " HB2" 1 0 2 1 26.67 5477 149 + 5478 41 -18.384000 -32.882000 -3.971000 143 " " K H 2 "LYS " " HG3" 1 0 2 1 29.51 5478 149 + 5479 41 -18.561000 -34.606000 -4.042000 143 " " K H 2 "LYS " " HG2" 1 0 2 1 29.51 5479 149 + 5480 41 -17.575000 -34.638000 -6.327000 143 " " K H 2 "LYS " " HD3" 1 0 2 1 31.12 5480 149 + 5481 41 -17.363000 -32.889000 -6.257000 143 " " K H 2 "LYS " " HD2" 1 0 2 1 31.12 5481 149 + 5482 41 -19.417000 -33.186000 -7.452000 143 " " K H 2 "LYS " " HE3" 1 0 2 1 34.89 5482 149 + 5483 41 -19.905000 -32.709000 -5.859000 143 " " K H 2 "LYS " " HE2" 1 0 2 1 34.89 5483 149 + 5484 44 -20.516000 -34.906000 -5.338000 143 " " K H 2 "LYS " " HZ1" 1 0 2 1 41.99 5484 149 + 5485 44 -21.124000 -34.623000 -6.844000 143 " " K H 2 "LYS " " HZ2" 1 0 2 1 41.99 5485 149 + 5486 44 -19.765000 -35.540000 -6.662000 143 " " K H 2 "LYS " " HZ3" 1 0 2 1 41.99 5486 149 + 5487 25 -18.487000 -34.696000 -1.288000 144 " " D H 2 "ASP " " N " 7 0 2 1 22.95 5487 150 + 5488 3 -19.496000 -35.701000 -0.931000 144 " " D H 2 "ASP " " CA " 6 0 2 1 23.66 5488 150 + 5489 2 -19.210000 -36.407000 0.380000 144 " " D H 2 "ASP " " C " 6 0 2 1 25.43 5489 150 + 5490 15 -18.991000 -37.611000 0.393000 144 " " D H 2 "ASP " " O " 8 0 2 1 25.67 5490 150 + 5491 3 -19.646000 -36.739000 -2.060000 144 " " D H 2 "ASP " " CB " 6 0 2 1 22.97 5491 150 + 5492 2 -20.320000 -36.171000 -3.276000 144 " " D H 2 "ASP " " CG " 6 0 2 1 25.67 5492 150 + 5493 15 -20.931000 -35.088000 -3.165000 144 " " D H 2 "ASP " " OD1" 8 0 2 1 25.68 5493 150 + 5494 18 -20.245000 -36.813000 -4.343000 144 " " D H 2 "ASP " " OD2" 8 -1 2 1 31.05 5494 150 + 5495 43 -18.784000 -33.732000 -1.247000 144 " " D H 2 "ASP " " H " 1 0 2 1 22.95 5495 150 + 5496 41 -20.451000 -35.187000 -0.827000 144 " " D H 2 "ASP " " HA " 1 0 2 1 23.66 5496 150 + 5497 41 -20.217000 -37.592000 -1.694000 144 " " D H 2 "ASP " " HB3" 1 0 2 1 22.97 5497 150 + 5498 41 -18.662000 -37.120000 -2.335000 144 " " D H 2 "ASP " " HB2" 1 0 2 1 22.97 5498 150 + 5499 25 -19.197000 -35.650000 1.474000 145 " " Y H 2 "TYR " " N " 7 0 2 1 21.08 5499 151 + 5500 3 -19.022000 -36.248000 2.807000 145 " " Y H 2 "TYR " " CA " 6 0 2 1 21.43 5500 151 + 5501 2 -20.108000 -35.848000 3.800000 145 " " Y H 2 "TYR " " C " 6 0 2 1 19.9 5501 151 + 5502 15 -20.815000 -34.850000 3.598000 145 " " Y H 2 "TYR " " O " 8 0 2 1 19.7 5502 151 + 5503 3 -17.640000 -35.929000 3.370000 145 " " Y H 2 "TYR " " CB " 6 0 2 1 21.5 5503 151 + 5504 2 -17.377000 -34.458000 3.619000 145 " " Y H 2 "TYR " " CG " 6 0 2 1 18.26 5504 151 + 5505 2 -16.852000 -33.636000 2.609000 145 " " Y H 2 "TYR " " CD1" 6 0 2 1 20.84 5505 151 + 5506 2 -17.639000 -33.884000 4.868000 145 " " Y H 2 "TYR " " CD2" 6 0 2 1 15.67 5506 151 + 5507 2 -16.602000 -32.271000 2.837000 145 " " Y H 2 "TYR " " CE1" 6 0 2 1 20.06 5507 151 + 5508 2 -17.382000 -32.520000 5.116000 145 " " Y H 2 "TYR " " CE2" 6 0 2 1 18.95 5508 151 + 5509 2 -16.870000 -31.718000 4.089000 145 " " Y H 2 "TYR " " CZ " 6 0 2 1 23.24 5509 151 + 5510 16 -16.594000 -30.376000 4.324000 145 " " Y H 2 "TYR " " OH " 8 0 2 1 20.72 5510 151 + 5511 43 -19.308000 -34.649000 1.397000 145 " " Y H 2 "TYR " " H " 1 0 2 1 21.08 5511 151 + 5512 41 -19.079000 -37.330000 2.685000 145 " " Y H 2 "TYR " " HA " 1 0 2 1 21.43 5512 151 + 5513 41 -16.877000 -36.323000 2.699000 145 " " Y H 2 "TYR " " HB3" 1 0 2 1 21.5 5513 151 + 5514 41 -17.491000 -36.484000 4.296000 145 " " Y H 2 "TYR " " HB2" 1 0 2 1 21.5 5514 151 + 5515 41 -16.633000 -34.050000 1.636000 145 " " Y H 2 "TYR " " HD1" 1 0 2 1 20.84 5515 151 + 5516 41 -18.046000 -34.488000 5.665000 145 " " Y H 2 "TYR " " HD2" 1 0 2 1 15.67 5516 151 + 5517 41 -16.204000 -31.655000 2.044000 145 " " Y H 2 "TYR " " HE1" 1 0 2 1 20.06 5517 151 + 5518 41 -17.580000 -32.102000 6.092000 145 " " Y H 2 "TYR " " HE2" 1 0 2 1 18.95 5518 151 + 5519 42 -16.441000 -29.929000 3.488000 145 " " Y H 2 "TYR " " HH " 1 0 2 1 20.72 5519 151 + 5520 25 -20.250000 -36.647000 4.862000 146 " " F H 2 "PHE " " N " 7 0 2 1 18.02 5520 152 + 5521 3 -21.211000 -36.357000 5.922000 146 " " F H 2 "PHE " " CA " 6 0 2 1 18.66 5521 152 + 5522 2 -20.790000 -37.064000 7.211000 146 " " F H 2 "PHE " " C " 6 0 2 1 16.95 5522 152 + 5523 15 -20.379000 -38.222000 7.148000 146 " " F H 2 "PHE " " O " 8 0 2 1 20.47 5523 152 + 5524 3 -22.631000 -36.789000 5.526000 146 " " F H 2 "PHE " " CB " 6 0 2 1 20.51 5524 152 + 5525 2 -23.653000 -36.407000 6.553000 146 " " F H 2 "PHE " " CG " 6 0 2 1 21.32 5525 152 + 5526 2 -24.168000 -35.107000 6.579000 146 " " F H 2 "PHE " " CD1" 6 0 2 1 20.95 5526 152 + 5527 2 -24.037000 -37.314000 7.547000 146 " " F H 2 "PHE " " CD2" 6 0 2 1 22.55 5527 152 + 5528 2 -25.080000 -34.714000 7.558000 146 " " F H 2 "PHE " " CE1" 6 0 2 1 21.33 5528 152 + 5529 2 -24.966000 -36.933000 8.532000 146 " " F H 2 "PHE " " CE2" 6 0 2 1 22.03 5529 152 + 5530 2 -25.476000 -35.630000 8.532000 146 " " F H 2 "PHE " " CZ " 6 0 2 1 23.29 5530 152 + 5531 43 -19.683000 -37.479000 4.948000 146 " " F H 2 "PHE " " H " 1 0 2 1 18.02 5531 152 + 5532 41 -21.214000 -35.282000 6.102000 146 " " F H 2 "PHE " " HA " 1 0 2 1 18.66 5532 152 + 5533 41 -22.653000 -37.869000 5.377000 146 " " F H 2 "PHE " " HB3" 1 0 2 1 20.51 5533 152 + 5534 41 -22.893000 -36.338000 4.569000 146 " " F H 2 "PHE " " HB2" 1 0 2 1 20.51 5534 152 + 5535 41 -23.860000 -34.389000 5.833000 146 " " F H 2 "PHE " " HD1" 1 0 2 1 20.95 5535 152 + 5536 41 -23.620000 -38.310000 7.559000 146 " " F H 2 "PHE " " HD2" 1 0 2 1 22.55 5536 152 + 5537 41 -25.473000 -33.708000 7.557000 146 " " F H 2 "PHE " " HE1" 1 0 2 1 21.33 5537 152 + 5538 41 -25.281000 -37.644000 9.281000 146 " " F H 2 "PHE " " HE2" 1 0 2 1 22.03 5538 152 + 5539 41 -26.182000 -35.336000 9.295000 146 " " F H 2 "PHE " " HZ " 1 0 2 1 23.29 5539 152 + 5540 25 -20.883000 -36.382000 8.379000 147 " " P H 2 "PRO " " N " 7 0 0 1 20.59 5540 153 + 5541 3 -21.254000 -34.984000 8.612000 147 " " P H 2 "PRO " " CA " 6 0 0 1 18.82 5541 153 + 5542 2 -20.007000 -34.116000 8.506000 147 " " P H 2 "PRO " " C " 6 0 0 1 20.57 5542 153 + 5543 15 -18.968000 -34.598000 8.049000 147 " " P H 2 "PRO " " O " 8 0 0 1 18.54 5543 153 + 5544 3 -21.765000 -35.025000 10.068000 147 " " P H 2 "PRO " " CB " 6 0 0 1 21.2 5544 153 + 5545 3 -20.796000 -35.961000 10.725000 147 " " P H 2 "PRO " " CG " 6 0 0 1 19.02 5545 153 + 5546 3 -20.625000 -37.076000 9.661000 147 " " P H 2 "PRO " " CD " 6 0 0 1 22.61 5546 153 + 5547 41 -22.032000 -34.655000 7.923000 147 " " P H 2 "PRO " " HA " 1 0 0 1 18.82 5547 153 + 5548 41 -22.761000 -35.468000 10.087000 147 " " P H 2 "PRO " " HB3" 1 0 0 1 21.2 5548 153 + 5549 41 -21.664000 -34.035000 10.512000 147 " " P H 2 "PRO " " HB2" 1 0 0 1 21.2 5549 153 + 5550 41 -21.255000 -36.384000 11.618000 147 " " P H 2 "PRO " " HG3" 1 0 0 1 19.02 5550 153 + 5551 41 -19.843000 -35.451000 10.867000 147 " " P H 2 "PRO " " HG2" 1 0 0 1 19.02 5551 153 + 5552 41 -19.596000 -37.434000 9.676000 147 " " P H 2 "PRO " " HD2" 1 0 0 1 22.61 5552 153 + 5553 41 -21.385000 -37.841000 9.816000 147 " " P H 2 "PRO " " HD3" 1 0 0 1 22.61 5553 153 + 5554 25 -20.073000 -32.862000 8.941000 148 " " E H 2 "GLU " " N " 7 0 0 1 18.15 5554 154 + 5555 3 -18.838000 -32.105000 9.085000 148 " " E H 2 "GLU " " CA " 6 0 0 1 19.84 5555 154 + 5556 2 -18.125000 -32.634000 10.357000 148 " " E H 2 "GLU " " C " 6 0 0 1 19.05 5556 154 + 5557 15 -18.759000 -33.302000 11.197000 148 " " E H 2 "GLU " " O " 8 0 0 1 21.97 5557 154 + 5558 3 -19.106000 -30.598000 9.184000 148 " " E H 2 "GLU " " CB " 6 0 0 1 23.09 5558 154 + 5559 3 -19.745000 -29.975000 7.928000 148 " " E H 2 "GLU " " CG " 6 0 0 1 20.59 5559 154 + 5560 2 -19.511000 -28.479000 7.893000 148 " " E H 2 "GLU " " CD " 6 0 0 1 26.38 5560 154 + 5561 15 -18.342000 -28.079000 7.778000 148 " " E H 2 "GLU " " OE1" 8 0 0 1 22.9 5561 154 + 5562 18 -20.483000 -27.704000 8.027000 148 " " E H 2 "GLU " " OE2" 8 -1 0 1 26.51 5562 154 + 5563 43 -20.968000 -32.452000 9.165000 148 " " E H 2 "GLU " " H " 1 0 0 1 18.15 5563 154 + 5564 41 -18.204000 -32.295000 8.219000 148 " " E H 2 "GLU " " HA " 1 0 0 1 19.84 5564 154 + 5565 41 -18.174000 -30.080000 9.410000 148 " " E H 2 "GLU " " HB3" 1 0 0 1 23.09 5565 154 + 5566 41 -19.741000 -30.400000 10.048000 148 " " E H 2 "GLU " " HB2" 1 0 0 1 23.09 5566 154 + 5567 41 -20.817000 -30.175000 7.929000 148 " " E H 2 "GLU " " HG3" 1 0 0 1 20.59 5567 154 + 5568 41 -19.313000 -30.431000 7.037000 148 " " E H 2 "GLU " " HG2" 1 0 0 1 20.59 5568 154 + 5569 25 -16.836000 -32.329000 10.524000 149 " " P H 2 "PRO " " N " 7 0 0 1 20.43 5569 155 + 5570 3 -15.922000 -31.575000 9.678000 149 " " P H 2 "PRO " " CA " 6 0 0 1 20.63 5570 155 + 5571 2 -14.945000 -32.437000 8.871000 149 " " P H 2 "PRO " " C " 6 0 0 1 21.48 5571 155 + 5572 15 -14.656000 -33.568000 9.249000 149 " " P H 2 "PRO " " O " 8 0 0 1 23.15 5572 155 + 5573 3 -15.132000 -30.779000 10.714000 149 " " P H 2 "PRO " " CB " 6 0 0 1 21.36 5573 155 + 5574 3 -15.036000 -31.704000 11.889000 149 " " P H 2 "PRO " " CG " 6 0 0 1 25.23 5574 155 + 5575 3 -16.189000 -32.674000 11.805000 149 " " P H 2 "PRO " " CD " 6 0 0 1 21.8 5575 155 + 5576 41 -16.475000 -30.904000 9.020000 149 " " P H 2 "PRO " " HA " 1 0 0 1 20.63 5576 155 + 5577 41 -15.700000 -29.893000 10.998000 149 " " P H 2 "PRO " " HB3" 1 0 0 1 21.36 5577 155 + 5578 41 -14.132000 -30.579000 10.329000 149 " " P H 2 "PRO " " HB2" 1 0 0 1 21.36 5578 155 + 5579 41 -15.113000 -31.128000 12.811000 149 " " P H 2 "PRO " " HG3" 1 0 0 1 25.23 5579 155 + 5580 41 -14.096000 -32.253000 11.842000 149 " " P H 2 "PRO " " HG2" 1 0 0 1 25.23 5580 155 + 5581 41 -15.801000 -33.691000 11.750000 149 " " P H 2 "PRO " " HD2" 1 0 0 1 21.8 5581 155 + 5582 41 -16.883000 -32.480000 12.623000 149 " " P H 2 "PRO " " HD3" 1 0 0 1 21.8 5582 155 + 5583 25 -14.467000 -31.891000 7.760000 150 " " V H 2 "VAL " " N " 7 0 0 1 24.04 5583 156 + 5584 3 -13.239000 -32.363000 7.113000 150 " " V H 2 "VAL " " CA " 6 0 0 1 21.4 5584 156 + 5585 2 -12.164000 -31.382000 7.552000 150 " " V H 2 "VAL " " C " 6 0 0 1 27.62 5585 156 + 5586 15 -12.423000 -30.179000 7.650000 150 " " V H 2 "VAL " " O " 8 0 0 1 28.43 5586 156 + 5587 3 -13.393000 -32.378000 5.552000 150 " " V H 2 "VAL " " CB " 6 0 0 1 25.18 5587 156 + 5588 3 -12.076000 -32.124000 4.834000 150 " " V H 2 "VAL " " CG1" 6 0 0 1 27.82 5588 156 + 5589 3 -13.997000 -33.694000 5.085000 150 " " V H 2 "VAL " " CG2" 6 0 0 1 19.93 5589 156 + 5590 43 -14.953000 -31.119000 7.327000 150 " " V H 2 "VAL " " H " 1 0 0 1 24.04 5590 156 + 5591 41 -12.994000 -33.363000 7.470000 150 " " V H 2 "VAL " " HA " 1 0 0 1 21.4 5591 156 + 5592 41 -14.082000 -31.579000 5.277000 150 " " V H 2 "VAL " " HB " 1 0 0 1 25.18 5592 156 + 5593 41 -12.239000 -32.145000 3.756000 150 " " V H 2 "VAL " "HG11" 1 0 0 1 27.82 5593 156 + 5594 41 -11.686000 -31.148000 5.123000 150 " " V H 2 "VAL " "HG12" 1 0 0 1 27.82 5594 156 + 5595 41 -11.358000 -32.897000 5.107000 150 " " V H 2 "VAL " "HG13" 1 0 0 1 27.82 5595 156 + 5596 41 -14.095000 -33.684000 4.000000 150 " " V H 2 "VAL " "HG21" 1 0 0 1 19.93 5596 156 + 5597 41 -13.349000 -34.518000 5.383000 150 " " V H 2 "VAL " "HG22" 1 0 0 1 19.93 5597 156 + 5598 41 -14.980000 -33.824000 5.537000 150 " " V H 2 "VAL " "HG23" 1 0 0 1 19.93 5598 156 + 5599 25 -10.976000 -31.885000 7.864000 151 " " T H 2 "THR " " N " 7 0 2 1 22.49 5599 157 + 5600 3 -9.836000 -30.995000 8.016000 151 " " T H 2 "THR " " CA " 6 0 2 1 28.18 5600 157 + 5601 2 -8.838000 -31.250000 6.887000 151 " " T H 2 "THR " " C " 6 0 2 1 28.77 5601 157 + 5602 15 -8.713000 -32.371000 6.377000 151 " " T H 2 "THR " " O " 8 0 2 1 24.56 5602 157 + 5603 3 -9.165000 -31.118000 9.393000 151 " " T H 2 "THR " " CB " 6 0 2 1 33.57 5603 157 + 5604 16 -8.663000 -32.447000 9.566000 151 " " T H 2 "THR " " OG1" 8 0 2 1 36.14 5604 157 + 5605 3 -10.169000 -30.784000 10.502000 151 " " T H 2 "THR " " CG2" 6 0 2 1 35.64 5605 157 + 5606 43 -10.868000 -32.881000 7.994000 151 " " T H 2 "THR " " H " 1 0 2 1 22.49 5606 157 + 5607 41 -10.198000 -29.972000 7.914000 151 " " T H 2 "THR " " HA " 1 0 2 1 28.18 5607 157 + 5608 41 -8.333000 -30.416000 9.445000 151 " " T H 2 "THR " " HB " 1 0 2 1 33.57 5608 157 + 5609 42 -8.142000 -32.695000 8.799000 151 " " T H 2 "THR " " HG1" 1 0 2 1 36.14 5609 157 + 5610 41 -9.682000 -30.875000 11.473000 151 " " T H 2 "THR " "HG21" 1 0 2 1 35.64 5610 157 + 5611 41 -10.530000 -29.764000 10.371000 151 " " T H 2 "THR " "HG22" 1 0 2 1 35.64 5611 157 + 5612 41 -11.010000 -31.476000 10.452000 151 " " T H 2 "THR " "HG23" 1 0 2 1 35.64 5612 157 + 5613 25 -8.168000 -30.188000 6.465000 152 " " V H 2 "VAL " " N " 7 0 2 1 26.34 5613 158 + 5614 3 -7.169000 -30.299000 5.419000 152 " " V H 2 "VAL " " CA " 6 0 2 1 23.81 5614 158 + 5615 2 -5.915000 -29.611000 5.896000 152 " " V H 2 "VAL " " C " 6 0 2 1 22.78 5615 158 + 5616 15 -5.968000 -28.500000 6.436000 152 " " V H 2 "VAL " " O " 8 0 2 1 22.85 5616 158 + 5617 3 -7.631000 -29.653000 4.085000 152 " " V H 2 "VAL " " CB " 6 0 2 1 22.04 5617 158 + 5618 3 -6.577000 -29.829000 2.995000 152 " " V H 2 "VAL " " CG1" 6 0 2 1 22.53 5618 158 + 5619 3 -9.028000 -30.242000 3.621000 152 " " V H 2 "VAL " " CG2" 6 0 2 1 23.18 5619 158 + 5620 43 -8.349000 -29.282000 6.873000 152 " " V H 2 "VAL " " H " 1 0 2 1 26.34 5620 158 + 5621 41 -6.952000 -31.353000 5.246000 152 " " V H 2 "VAL " " HA " 1 0 2 1 23.81 5621 158 + 5622 41 -7.759000 -28.584000 4.257000 152 " " V H 2 "VAL " " HB " 1 0 2 1 22.04 5622 158 + 5623 41 -6.927000 -29.367000 2.072000 152 " " V H 2 "VAL " "HG11" 1 0 2 1 22.53 5623 158 + 5624 41 -5.647000 -29.354000 3.308000 152 " " V H 2 "VAL " "HG12" 1 0 2 1 22.53 5624 158 + 5625 41 -6.403000 -30.892000 2.825000 152 " " V H 2 "VAL " "HG13" 1 0 2 1 22.53 5625 158 + 5626 41 -9.328000 -29.772000 2.684000 152 " " V H 2 "VAL " "HG21" 1 0 2 1 23.18 5626 158 + 5627 41 -8.939000 -31.318000 3.475000 152 " " V H 2 "VAL " "HG22" 1 0 2 1 23.18 5627 158 + 5628 41 -9.779000 -30.041000 4.385000 152 " " V H 2 "VAL " "HG23" 1 0 2 1 23.18 5628 158 + 5629 25 -4.799000 -30.294000 5.721000 153 " " S H 2 "SER " " N " 7 0 2 1 20.64 5629 159 + 5630 3 -3.488000 -29.680000 5.856000 153 " " S H 2 "SER " " CA " 6 0 2 1 20.9 5630 159 + 5631 2 -2.716000 -29.871000 4.555000 153 " " S H 2 "SER " " C " 6 0 2 1 22.34 5631 159 + 5632 15 -3.100000 -30.685000 3.688000 153 " " S H 2 "SER " " O " 8 0 2 1 21.57 5632 159 + 5633 3 -2.713000 -30.247000 7.070000 153 " " S H 2 "SER " " CB " 6 0 2 1 25.5 5633 159 + 5634 16 -2.418000 -31.615000 6.924000 153 " " S H 2 "SER " " OG " 8 0 2 1 28.58 5634 159 + 5635 43 -4.839000 -31.275000 5.485000 153 " " S H 2 "SER " " H " 1 0 2 1 20.64 5635 159 + 5636 41 -3.629000 -28.611000 6.013000 153 " " S H 2 "SER " " HA " 1 0 2 1 20.9 5636 159 + 5637 41 -3.300000 -30.097000 7.976000 153 " " S H 2 "SER " " HB3" 1 0 2 1 25.5 5637 159 + 5638 41 -1.786000 -29.688000 7.201000 153 " " S H 2 "SER " " HB2" 1 0 2 1 25.5 5638 159 + 5639 42 -1.884000 -31.745000 6.137000 153 " " S H 2 "SER " " HG " 1 0 2 1 28.58 5639 159 + 5640 25 -1.651000 -29.089000 4.396000 154 " " W H 2 "TRP " " N " 7 0 2 1 22.12 5640 160 + 5641 3 -0.770000 -29.214000 3.240000 154 " " W H 2 "TRP " " CA " 6 0 2 1 18.09 5641 160 + 5642 2 0.617000 -29.576000 3.689000 154 " " W H 2 "TRP " " C " 6 0 2 1 21.95 5642 160 + 5643 15 1.172000 -28.941000 4.613000 154 " " W H 2 "TRP " " O " 8 0 2 1 21.76 5643 160 + 5644 3 -0.752000 -27.908000 2.433000 154 " " W H 2 "TRP " " CB " 6 0 2 1 20.59 5644 160 + 5645 2 -2.030000 -27.740000 1.663000 154 " " W H 2 "TRP " " CG " 6 0 2 1 21.75 5645 160 + 5646 2 -3.198000 -27.163000 2.098000 154 " " W H 2 "TRP " " CD1" 6 0 2 1 24.3 5646 160 + 5647 2 -2.283000 -28.220000 0.346000 154 " " W H 2 "TRP " " CD2" 6 0 2 1 23 5647 160 + 5648 25 -4.150000 -27.237000 1.111000 154 " " W H 2 "TRP " " NE1" 7 0 2 1 24.23 5648 160 + 5649 2 -3.612000 -27.874000 0.021000 154 " " W H 2 "TRP " " CE2" 6 0 2 1 24.14 5649 160 + 5650 2 -1.500000 -28.898000 -0.608000 154 " " W H 2 "TRP " " CE3" 6 0 2 1 19.74 5650 160 + 5651 2 -4.184000 -28.184000 -1.226000 154 " " W H 2 "TRP " " CZ2" 6 0 2 1 19.56 5651 160 + 5652 2 -2.061000 -29.199000 -1.846000 154 " " W H 2 "TRP " " CZ3" 6 0 2 1 22.78 5652 160 + 5653 2 -3.393000 -28.842000 -2.143000 154 " " W H 2 "TRP " " CH2" 6 0 2 1 21.56 5653 160 + 5654 43 -1.434000 -28.385000 5.087000 154 " " W H 2 "TRP " " H " 1 0 2 1 22.12 5654 160 + 5655 41 -1.147000 -30.012000 2.601000 154 " " W H 2 "TRP " " HA " 1 0 2 1 18.09 5655 160 + 5656 41 0.090000 -27.921000 1.741000 154 " " W H 2 "TRP " " HB3" 1 0 2 1 20.59 5656 160 + 5657 41 -0.623000 -27.064000 3.111000 154 " " W H 2 "TRP " " HB2" 1 0 2 1 20.59 5657 160 + 5658 41 -3.255000 -26.741000 3.090000 154 " " W H 2 "TRP " " HD1" 1 0 2 1 24.3 5658 160 + 5659 43 -5.070000 -26.851000 1.267000 154 " " W H 2 "TRP " " HE1" 1 0 2 1 24.23 5659 160 + 5660 41 -0.483000 -29.175000 -0.373000 154 " " W H 2 "TRP " " HE3" 1 0 2 1 19.74 5660 160 + 5661 41 -5.207000 -27.907000 -1.435000 154 " " W H 2 "TRP " " HZ2" 1 0 2 1 19.56 5661 160 + 5662 41 -1.475000 -29.712000 -2.594000 154 " " W H 2 "TRP " " HZ3" 1 0 2 1 22.78 5662 160 + 5663 41 -3.790000 -29.096000 -3.115000 154 " " W H 2 "TRP " " HH2" 1 0 2 1 21.56 5663 160 + 5664 25 1.187000 -30.594000 3.038000 155 " " N H 2 "ASN " " N " 7 0 0 1 20.85 5664 161 + 5665 3 2.547000 -31.043000 3.353000 155 " " N H 2 "ASN " " CA " 6 0 0 1 20.97 5665 161 + 5666 2 2.748000 -31.319000 4.844000 155 " " N H 2 "ASN " " C " 6 0 0 1 21.56 5666 161 + 5667 15 3.755000 -30.899000 5.454000 155 " " N H 2 "ASN " " O " 8 0 0 1 20.11 5667 161 + 5668 3 3.577000 -30.037000 2.806000 155 " " N H 2 "ASN " " CB " 6 0 0 1 19.73 5668 161 + 5669 2 3.616000 -30.024000 1.295000 155 " " N H 2 "ASN " " CG " 6 0 0 1 21.07 5669 161 + 5670 15 3.078000 -30.922000 0.656000 155 " " N H 2 "ASN " " OD1" 8 0 0 1 22.27 5670 161 + 5671 25 4.248000 -29.003000 0.712000 155 " " N H 2 "ASN " " ND2" 7 0 0 1 20.4 5671 161 + 5672 43 0.680000 -31.075000 2.309000 155 " " N H 2 "ASN " " H " 1 0 0 1 20.85 5672 161 + 5673 41 2.705000 -31.984000 2.827000 155 " " N H 2 "ASN " " HA " 1 0 0 1 20.97 5673 161 + 5674 41 4.566000 -30.285000 3.192000 155 " " N H 2 "ASN " " HB3" 1 0 0 1 19.73 5674 161 + 5675 41 3.337000 -29.038000 3.171000 155 " " N H 2 "ASN " " HB2" 1 0 0 1 19.73 5675 161 + 5676 43 4.301000 -28.951000 -0.295000 155 " " N H 2 "ASN " "HD22" 1 0 0 1 20.4 5676 161 + 5677 43 4.674000 -28.283000 1.278000 155 " " N H 2 "ASN " "HD21" 1 0 0 1 20.4 5677 161 + 5678 25 1.778000 -32.038000 5.406000 156 " " S H 2 "SER " " N " 7 0 0 1 20.22 5678 162 + 5679 3 1.782000 -32.469000 6.811000 156 " " S H 2 "SER " " CA " 6 0 0 1 27.65 5679 162 + 5680 2 1.889000 -31.317000 7.797000 156 " " S H 2 "SER " " C " 6 0 0 1 28.14 5680 162 + 5681 15 2.437000 -31.474000 8.884000 156 " " S H 2 "SER " " O " 8 0 0 1 29.71 5681 162 + 5682 3 2.874000 -33.526000 7.048000 156 " " S H 2 "SER " " CB " 6 0 0 1 24.42 5682 162 + 5683 16 2.653000 -34.647000 6.213000 156 " " S H 2 "SER " " OG " 8 0 0 1 31.09 5683 162 + 5684 43 0.977000 -32.320000 4.859000 156 " " S H 2 "SER " " H " 1 0 0 1 20.22 5684 162 + 5685 41 0.824000 -32.956000 6.996000 156 " " S H 2 "SER " " HA " 1 0 0 1 27.65 5685 162 + 5686 41 2.854000 -33.841000 8.091000 156 " " S H 2 "SER " " HB3" 1 0 0 1 24.42 5686 162 + 5687 41 3.850000 -33.095000 6.827000 156 " " S H 2 "SER " " HB2" 1 0 0 1 24.42 5687 162 + 5688 42 2.675000 -34.371000 5.294000 156 " " S H 2 "SER " " HG " 1 0 0 1 31.09 5688 162 + 5689 25 1.347000 -30.161000 7.406000 157 " " G H 2 "GLY " " N " 7 0 0 1 26.37 5689 163 + 5690 3 1.371000 -28.963000 8.236000 157 " " G H 2 "GLY " " CA " 6 0 0 1 26.53 5690 163 + 5691 2 2.536000 -28.037000 7.959000 157 " " G H 2 "GLY " " C " 6 0 0 1 28.13 5691 163 + 5692 15 2.606000 -26.952000 8.524000 157 " " G H 2 "GLY " " O " 8 0 0 1 27.83 5692 163 + 5693 43 0.898000 -30.093000 6.504000 157 " " G H 2 "GLY " " H " 1 0 0 1 26.37 5693 163 + 5694 41 1.381000 -29.252000 9.287000 157 " " G H 2 "GLY " " HA3" 1 0 0 1 26.53 5694 163 + 5695 41 0.437000 -28.416000 8.108000 157 " " G H 2 "GLY " " HA2" 1 0 0 1 26.53 5695 163 + 5696 25 3.464000 -28.461000 7.100000 158 " " A H 2 "ALA " " N " 7 0 0 1 24.57 5696 164 + 5697 3 4.625000 -27.624000 6.773000 158 " " A H 2 "ALA " " CA " 6 0 0 1 24.7 5697 164 + 5698 2 4.281000 -26.434000 5.870000 158 " " A H 2 "ALA " " C " 6 0 0 1 26.6 5698 164 + 5699 15 5.051000 -25.476000 5.793000 158 " " A H 2 "ALA " " O " 8 0 0 1 25.49 5699 164 + 5700 3 5.750000 -28.469000 6.168000 158 " " A H 2 "ALA " " CB " 6 0 0 1 25.79 5700 164 + 5701 43 3.373000 -29.368000 6.665000 158 " " A H 2 "ALA " " H " 1 0 0 1 24.57 5701 164 + 5702 41 5.000000 -27.216000 7.712000 158 " " A H 2 "ALA " " HA " 1 0 0 1 24.7 5702 164 + 5703 41 6.600000 -27.829000 5.933000 158 " " A H 2 "ALA " " HB1" 1 0 0 1 25.79 5703 164 + 5704 41 6.057000 -29.232000 6.883000 158 " " A H 2 "ALA " " HB2" 1 0 0 1 25.79 5704 164 + 5705 41 5.395000 -28.949000 5.256000 158 " " A H 2 "ALA " " HB3" 1 0 0 1 25.79 5705 164 + 5706 25 3.124000 -26.494000 5.196000 159 " " L H 2 "LEU " " N " 7 0 0 1 22.07 5706 165 + 5707 3 2.696000 -25.414000 4.296000 159 " " L H 2 "LEU " " CA " 6 0 0 1 24.32 5707 165 + 5708 2 1.393000 -24.788000 4.818000 159 " " L H 2 "LEU " " C " 6 0 0 1 24.94 5708 165 + 5709 15 0.348000 -25.421000 4.794000 159 " " L H 2 "LEU " " O " 8 0 0 1 25.09 5709 165 + 5710 3 2.521000 -25.941000 2.850000 159 " " L H 2 "LEU " " CB " 6 0 0 1 23.55 5710 165 + 5711 3 1.991000 -25.049000 1.708000 159 " " L H 2 "LEU " " CG " 6 0 0 1 24.13 5711 165 + 5712 3 2.676000 -23.695000 1.580000 159 " " L H 2 "LEU " " CD1" 6 0 0 1 28.52 5712 165 + 5713 3 2.041000 -25.777000 0.345000 159 " " L H 2 "LEU " " CD2" 6 0 0 1 24.13 5713 165 + 5714 43 2.520000 -27.297000 5.300000 159 " " L H 2 "LEU " " H " 1 0 0 1 22.07 5714 165 + 5715 41 3.468000 -24.645000 4.290000 159 " " L H 2 "LEU " " HA " 1 0 0 1 24.32 5715 165 + 5716 41 1.931000 -26.857000 2.881000 159 " " L H 2 "LEU " " HB3" 1 0 0 1 23.55 5716 165 + 5717 41 3.456000 -26.400000 2.530000 159 " " L H 2 "LEU " " HB2" 1 0 0 1 23.55 5717 165 + 5718 41 0.941000 -24.852000 1.923000 159 " " L H 2 "LEU " " HG " 1 0 0 1 24.13 5718 165 + 5719 41 2.235000 -23.141000 0.751000 159 " " L H 2 "LEU " "HD11" 1 0 0 1 28.52 5719 165 + 5720 41 2.544000 -23.132000 2.504000 159 " " L H 2 "LEU " "HD12" 1 0 0 1 28.52 5720 165 + 5721 41 3.740000 -23.842000 1.394000 159 " " L H 2 "LEU " "HD13" 1 0 0 1 28.52 5721 165 + 5722 41 1.660000 -25.117000 -0.434000 159 " " L H 2 "LEU " "HD21" 1 0 0 1 24.13 5722 165 + 5723 41 3.071000 -26.051000 0.116000 159 " " L H 2 "LEU " "HD22" 1 0 0 1 24.13 5723 165 + 5724 41 1.428000 -26.677000 0.390000 159 " " L H 2 "LEU " "HD23" 1 0 0 1 24.13 5724 165 + 5725 25 1.462000 -23.545000 5.289000 160 " " T H 2 "THR " " N " 7 0 0 1 23.58 5725 166 + 5726 3 0.279000 -22.872000 5.845000 160 " " T H 2 "THR " " CA " 6 0 0 1 21.3 5726 166 + 5727 2 0.049000 -21.505000 5.198000 160 " " T H 2 "THR " " C " 6 0 0 1 27.31 5727 166 + 5728 15 -1.099000 -21.045000 5.081000 160 " " T H 2 "THR " " O " 8 0 0 1 24.32 5728 166 + 5729 3 0.396000 -22.692000 7.384000 160 " " T H 2 "THR " " CB " 6 0 0 1 23.6 5729 166 + 5730 16 1.599000 -21.982000 7.700000 160 " " T H 2 "THR " " OG1" 8 0 0 1 21.26 5730 166 + 5731 3 0.418000 -24.028000 8.098000 160 " " T H 2 "THR " " CG2" 6 0 0 1 26.76 5731 166 + 5732 43 2.339000 -23.045000 5.269000 160 " " T H 2 "THR " " H " 1 0 0 1 23.58 5732 166 + 5733 41 -0.592000 -23.494000 5.642000 160 " " T H 2 "THR " " HA " 1 0 0 1 21.3 5733 166 + 5734 41 -0.458000 -22.116000 7.739000 160 " " T H 2 "THR " " HB " 1 0 0 1 23.6 5734 166 + 5735 42 1.667000 -21.873000 8.651000 160 " " T H 2 "THR " " HG1" 1 0 0 1 21.26 5735 166 + 5736 41 0.501000 -23.865000 9.173000 160 " " T H 2 "THR " "HG21" 1 0 0 1 26.76 5736 166 + 5737 41 -0.503000 -24.571000 7.883000 160 " " T H 2 "THR " "HG22" 1 0 0 1 26.76 5737 166 + 5738 41 1.272000 -24.611000 7.753000 160 " " T H 2 "THR " "HG23" 1 0 0 1 26.76 5738 166 + 5739 25 1.135000 -20.845000 4.791000 161 " " S H 2 "SER " " N " 7 0 0 1 24.2 5739 167 + 5740 3 1.031000 -19.539000 4.164000 161 " " S H 2 "SER " " CA " 6 0 0 0.5 25.34 5740 167 + 5741 2 0.239000 -19.616000 2.850000 161 " " S H 2 "SER " " C " 6 0 0 1 27.24 5741 167 + 5742 15 0.466000 -20.513000 2.035000 161 " " S H 2 "SER " " O " 8 0 0 1 28.84 5742 167 + 5743 3 2.424000 -18.969000 3.930000 161 " " S H 2 "SER " " CB " 6 0 0 0.5 24.67 5743 167 + 5744 16 2.344000 -17.618000 3.555000 161 " " S H 2 "SER " " OG " 8 0 0 0.5 26 5744 167 + 5745 43 2.050000 -21.253000 4.917000 161 " " S H 2 "SER " " H " 1 0 0 1 24.2 5745 167 + 5746 41 0.500000 -18.874000 4.845000 161 " " S H 2 "SER " " HA " 1 0 0 1 25.34 5746 167 + 5747 41 2.920000 -19.536000 3.142000 161 " " S H 2 "SER " " HB3" 1 0 0 1 24.67 5747 167 + 5748 41 3.011000 -19.058000 4.844000 161 " " S H 2 "SER " " HB2" 1 0 0 1 24.67 5748 167 + 5749 42 1.835000 -17.540000 2.745000 161 " " S H 2 "SER " " HG " 1 0 0 1 26 5749 167 + 5750 25 -0.700000 -18.681000 2.666000 162 " " G H 2 "GLY " " N " 7 0 0 1 25.08 5750 168 + 5751 3 -1.481000 -18.574000 1.420000 162 " " G H 2 "GLY " " CA " 6 0 0 1 28.59 5751 168 + 5752 2 -2.491000 -19.693000 1.183000 162 " " G H 2 "GLY " " C " 6 0 0 1 24.28 5752 168 + 5753 15 -3.039000 -19.816000 0.086000 162 " " G H 2 "GLY " " O " 8 0 0 1 27.07 5753 168 + 5754 43 -0.897000 -18.012000 3.397000 162 " " G H 2 "GLY " " H " 1 0 0 1 25.08 5754 168 + 5755 41 -0.799000 -18.518000 0.571000 162 " " G H 2 "GLY " " HA3" 1 0 0 1 28.59 5755 168 + 5756 41 -1.996000 -17.614000 1.399000 162 " " G H 2 "GLY " " HA2" 1 0 0 1 28.59 5756 168 + 5757 25 -2.722000 -20.517000 2.200000 163 " " V H 2 "VAL " " N " 7 0 2 1 23.28 5757 169 + 5758 3 -3.736000 -21.569000 2.126000 163 " " V H 2 "VAL " " CA " 6 0 2 1 23.94 5758 169 + 5759 2 -5.110000 -20.975000 2.406000 163 " " V H 2 "VAL " " C " 6 0 2 1 23.61 5759 169 + 5760 15 -5.277000 -20.176000 3.329000 163 " " V H 2 "VAL " " O " 8 0 2 1 22.61 5760 169 + 5761 3 -3.448000 -22.732000 3.127000 163 " " V H 2 "VAL " " CB " 6 0 2 1 20.21 5761 169 + 5762 3 -4.660000 -23.680000 3.243000 163 " " V H 2 "VAL " " CG1" 6 0 2 1 23.6 5762 169 + 5763 3 -2.168000 -23.489000 2.732000 163 " " V H 2 "VAL " " CG2" 6 0 2 1 20.29 5763 169 + 5764 43 -2.191000 -20.426000 3.054000 163 " " V H 2 "VAL " " H " 1 0 2 1 23.28 5764 169 + 5765 41 -3.736000 -21.977000 1.115000 163 " " V H 2 "VAL " " HA " 1 0 2 1 23.94 5765 169 + 5766 41 -3.280000 -22.289000 4.109000 163 " " V H 2 "VAL " " HB " 1 0 2 1 20.21 5766 169 + 5767 41 -4.430000 -24.480000 3.947000 163 " " V H 2 "VAL " "HG11" 1 0 2 1 23.6 5767 169 + 5768 41 -5.526000 -23.122000 3.598000 163 " " V H 2 "VAL " "HG12" 1 0 2 1 23.6 5768 169 + 5769 41 -4.881000 -24.109000 2.266000 163 " " V H 2 "VAL " "HG13" 1 0 2 1 23.6 5769 169 + 5770 41 -1.987000 -24.295000 3.444000 163 " " V H 2 "VAL " "HG21" 1 0 2 1 20.29 5770 169 + 5771 41 -2.287000 -23.908000 1.733000 163 " " V H 2 "VAL " "HG22" 1 0 2 1 20.29 5771 169 + 5772 41 -1.322000 -22.802000 2.740000 163 " " V H 2 "VAL " "HG23" 1 0 2 1 20.29 5772 169 + 5773 25 -6.095000 -21.347000 1.595000 164 " " H H 2 "HIS " " N " 7 0 2 1 22.28 5773 170 + 5774 3 -7.492000 -21.012000 1.879000 164 " " H H 2 "HIS " " CA " 6 0 2 1 23.6 5774 170 + 5775 2 -8.286000 -22.323000 1.876000 164 " " H H 2 "HIS " " C " 6 0 2 1 23.47 5775 170 + 5776 15 -8.459000 -22.954000 0.852000 164 " " H H 2 "HIS " " O " 8 0 2 1 21.75 5776 170 + 5777 3 -8.075000 -20.016000 0.853000 164 " " H H 2 "HIS " " CB " 6 0 2 1 25.1 5777 170 + 5778 2 -7.339000 -18.705000 0.767000 164 " " H H 2 "HIS " " CG " 6 0 2 1 22.83 5778 170 + 5779 25 -7.258000 -17.817000 1.818000 164 " " H H 2 "HIS " " ND1" 7 0 2 1 24.49 5779 170 + 5780 2 -6.670000 -18.130000 -0.260000 164 " " H H 2 "HIS " " CD2" 6 0 2 1 24.78 5780 170 + 5781 2 -6.568000 -16.753000 1.442000 164 " " H H 2 "HIS " " CE1" 6 0 2 1 24.13 5781 170 + 5782 25 -6.212000 -16.913000 0.184000 164 " " H H 2 "HIS " " NE2" 7 0 2 1 27.82 5782 170 + 5783 43 -5.889000 -21.874000 0.759000 164 " " H H 2 "HIS " " H " 1 0 2 1 22.28 5783 170 + 5784 41 -7.552000 -20.568000 2.873000 164 " " H H 2 "HIS " " HA " 1 0 2 1 23.6 5784 170 + 5785 41 -9.122000 -19.827000 1.088000 164 " " H H 2 "HIS " " HB3" 1 0 2 1 25.1 5785 170 + 5786 41 -8.097000 -20.483000 -0.132000 164 " " H H 2 "HIS " " HB2" 1 0 2 1 25.1 5786 170 + 5787 41 -6.586000 -18.645000 -1.206000 164 " " H H 2 "HIS " " HD2" 1 0 2 1 24.78 5787 170 + 5788 41 -6.391000 -15.949000 2.141000 164 " " H H 2 "HIS " " HE1" 1 0 2 1 24.13 5788 170 + 5789 43 -5.693000 -16.311000 -0.439000 164 " " H H 2 "HIS " " HE2" 1 0 2 1 27.82 5789 170 + 5790 25 -8.742000 -22.747000 3.041000 165 " " T H 2 "THR " " N " 7 0 2 1 24.07 5790 171 + 5791 3 -9.627000 -23.902000 3.104000 165 " " T H 2 "THR " " CA " 6 0 2 1 21.65 5791 171 + 5792 2 -11.050000 -23.393000 3.320000 165 " " T H 2 "THR " " C " 6 0 2 1 24.45 5792 171 + 5793 15 -11.388000 -22.859000 4.375000 165 " " T H 2 "THR " " O " 8 0 2 1 20.98 5793 171 + 5794 3 -9.166000 -24.873000 4.188000 165 " " T H 2 "THR " " CB " 6 0 2 1 26.19 5794 171 + 5795 16 -7.852000 -25.320000 3.839000 165 " " T H 2 "THR " " OG1" 8 0 2 1 25.6 5795 171 + 5796 3 -10.121000 -26.080000 4.293000 165 " " T H 2 "THR " " CG2" 6 0 2 1 24.64 5796 171 + 5797 43 -8.477000 -22.270000 3.891000 165 " " T H 2 "THR " " H " 1 0 2 1 24.07 5797 171 + 5798 41 -9.589000 -24.416000 2.144000 165 " " T H 2 "THR " " HA " 1 0 2 1 21.65 5798 171 + 5799 41 -9.130000 -24.355000 5.147000 165 " " T H 2 "THR " " HB " 1 0 2 1 26.19 5799 171 + 5800 42 -7.355000 -25.509000 4.638000 165 " " T H 2 "THR " " HG1" 1 0 2 1 25.6 5800 171 + 5801 41 -9.769000 -26.756000 5.073000 165 " " T H 2 "THR " "HG21" 1 0 2 1 24.64 5801 171 + 5802 41 -11.123000 -25.730000 4.541000 165 " " T H 2 "THR " "HG22" 1 0 2 1 24.64 5802 171 + 5803 41 -10.146000 -26.608000 3.340000 165 " " T H 2 "THR " "HG23" 1 0 2 1 24.64 5803 171 + 5804 25 -11.878000 -23.537000 2.296000 166 " " F H 2 "PHE " " N " 7 0 0 1 19.14 5804 172 + 5805 3 -13.156000 -22.835000 2.307000 166 " " F H 2 "PHE " " CA " 6 0 0 1 23.75 5805 172 + 5806 2 -14.191000 -23.531000 3.189000 166 " " F H 2 "PHE " " C " 6 0 0 1 24.16 5806 172 + 5807 15 -14.161000 -24.759000 3.345000 166 " " F H 2 "PHE " " O " 8 0 0 1 22.49 5807 172 + 5808 3 -13.702000 -22.682000 0.898000 166 " " F H 2 "PHE " " CB " 6 0 0 1 23.79 5808 172 + 5809 2 -12.866000 -21.783000 0.005000 166 " " F H 2 "PHE " " CG " 6 0 0 1 23.13 5809 172 + 5810 2 -13.201000 -20.453000 -0.158000 166 " " F H 2 "PHE " " CD1" 6 0 0 1 25.71 5810 172 + 5811 2 -11.789000 -22.306000 -0.730000 166 " " F H 2 "PHE " " CD2" 6 0 0 1 24.76 5811 172 + 5812 2 -12.433000 -19.635000 -0.974000 166 " " F H 2 "PHE " " CE1" 6 0 0 1 24.59 5812 172 + 5813 2 -11.010000 -21.491000 -1.546000 166 " " F H 2 "PHE " " CE2" 6 0 0 1 26.11 5813 172 + 5814 2 -11.339000 -20.158000 -1.670000 166 " " F H 2 "PHE " " CZ " 6 0 0 1 24.47 5814 172 + 5815 43 -11.621000 -24.128000 1.518000 166 " " F H 2 "PHE " " H " 1 0 0 1 19.14 5815 172 + 5816 41 -12.987000 -21.837000 2.712000 166 " " F H 2 "PHE " " HA " 1 0 0 1 23.75 5816 172 + 5817 41 -14.721000 -22.298000 0.945000 166 " " F H 2 "PHE " " HB3" 1 0 0 1 23.79 5817 172 + 5818 41 -13.793000 -23.665000 0.437000 166 " " F H 2 "PHE " " HB2" 1 0 0 1 23.79 5818 172 + 5819 41 -14.063000 -20.047000 0.351000 166 " " F H 2 "PHE " " HD1" 1 0 0 1 25.71 5819 172 + 5820 41 -11.553000 -23.358000 -0.668000 166 " " F H 2 "PHE " " HD2" 1 0 0 1 24.76 5820 172 + 5821 41 -12.679000 -18.588000 -1.074000 166 " " F H 2 "PHE " " HE1" 1 0 0 1 24.59 5821 172 + 5822 41 -10.162000 -21.905000 -2.071000 166 " " F H 2 "PHE " " HE2" 1 0 0 1 26.11 5822 172 + 5823 41 -10.748000 -19.517000 -2.308000 166 " " F H 2 "PHE " " HZ " 1 0 0 1 24.47 5823 172 + 5824 25 -15.122000 -22.739000 3.757000 167 " " P H 2 "PRO " " N " 7 0 0 1 24.64 5824 173 + 5825 3 -16.304000 -23.315000 4.394000 167 " " P H 2 "PRO " " CA " 6 0 0 1 21.31 5825 173 + 5826 2 -16.993000 -24.304000 3.459000 167 " " P H 2 "PRO " " C " 6 0 0 1 22.92 5826 173 + 5827 15 -17.105000 -24.060000 2.237000 167 " " P H 2 "PRO " " O " 8 0 0 1 22.95 5827 173 + 5828 3 -17.194000 -22.087000 4.660000 167 " " P H 2 "PRO " " CB " 6 0 0 1 23.46 5828 173 + 5829 3 -16.205000 -20.963000 4.842000 167 " " P H 2 "PRO " " CG " 6 0 0 1 23.3 5829 173 + 5830 3 -15.090000 -21.266000 3.869000 167 " " P H 2 "PRO " " CD " 6 0 0 1 25.98 5830 173 + 5831 41 -16.034000 -23.801000 5.332000 167 " " P H 2 "PRO " " HA " 1 0 0 1 21.31 5831 173 + 5832 41 -17.745000 -22.236000 5.589000 167 " " P H 2 "PRO " " HB3" 1 0 0 1 23.46 5832 173 + 5833 41 -17.807000 -21.889000 3.781000 167 " " P H 2 "PRO " " HB2" 1 0 0 1 23.46 5833 173 + 5834 41 -15.814000 -20.987000 5.859000 167 " " P H 2 "PRO " " HG3" 1 0 0 1 23.3 5834 173 + 5835 41 -16.677000 -20.019000 4.569000 167 " " P H 2 "PRO " " HG2" 1 0 0 1 23.3 5835 173 + 5836 41 -15.328000 -20.826000 2.901000 167 " " P H 2 "PRO " " HD2" 1 0 0 1 25.98 5836 173 + 5837 41 -14.139000 -20.959000 4.304000 167 " " P H 2 "PRO " " HD3" 1 0 0 1 25.98 5837 173 + 5838 25 -17.425000 -25.424000 4.034000 168 " " A H 2 "ALA " " N " 7 0 0 1 23.13 5838 174 + 5839 3 -18.174000 -26.443000 3.301000 168 " " A H 2 "ALA " " CA " 6 0 0 1 23.39 5839 174 + 5840 2 -19.476000 -25.860000 2.758000 168 " " A H 2 "ALA " " C " 6 0 0 1 22.16 5840 174 + 5841 15 -20.065000 -24.970000 3.372000 168 " " A H 2 "ALA " " O " 8 0 0 1 20.25 5841 174 + 5842 3 -18.484000 -27.625000 4.212000 168 " " A H 2 "ALA " " CB " 6 0 0 1 24.89 5842 174 + 5843 43 -17.238000 -25.594000 5.012000 168 " " A H 2 "ALA " " H " 1 0 0 1 23.13 5843 174 + 5844 41 -17.568000 -26.792000 2.465000 168 " " A H 2 "ALA " " HA " 1 0 0 1 23.39 5844 174 + 5845 41 -19.042000 -28.377000 3.655000 168 " " A H 2 "ALA " " HB1" 1 0 0 1 24.89 5845 174 + 5846 41 -17.552000 -28.059000 4.575000 168 " " A H 2 "ALA " " HB2" 1 0 0 1 24.89 5846 174 + 5847 41 -19.080000 -27.285000 5.059000 168 " " A H 2 "ALA " " HB3" 1 0 0 1 24.89 5847 174 + 5848 25 -19.906000 -26.351000 1.601000 169 " " V H 2 "VAL " " N " 7 0 2 1 20.03 5848 175 + 5849 3 -21.262000 -26.085000 1.126000 169 " " V H 2 "VAL " " CA " 6 0 2 1 22.9 5849 175 + 5850 2 -22.080000 -27.370000 1.255000 169 " " V H 2 "VAL " " C " 6 0 2 1 23.16 5850 175 + 5851 15 -21.537000 -28.476000 1.208000 169 " " V H 2 "VAL " " O " 8 0 2 1 22.94 5851 175 + 5852 3 -21.300000 -25.567000 -0.344000 169 " " V H 2 "VAL " " CB " 6 0 2 1 25.3 5852 175 + 5853 3 -20.611000 -24.219000 -0.465000 169 " " V H 2 "VAL " " CG1" 6 0 2 1 25.63 5853 175 + 5854 3 -20.706000 -26.588000 -1.324000 169 " " V H 2 "VAL " " CG2" 6 0 2 1 25.19 5854 175 + 5855 43 -19.292000 -26.918000 1.034000 169 " " V H 2 "VAL " " H " 1 0 2 1 20.03 5855 175 + 5856 41 -21.709000 -25.327000 1.769000 169 " " V H 2 "VAL " " HA " 1 0 2 1 22.9 5856 175 + 5857 41 -22.346000 -25.425000 -0.614000 169 " " V H 2 "VAL " " HB " 1 0 2 1 25.3 5857 175 + 5858 41 -20.652000 -23.881000 -1.500000 169 " " V H 2 "VAL " "HG11" 1 0 2 1 25.63 5858 175 + 5859 41 -21.116000 -23.494000 0.174000 169 " " V H 2 "VAL " "HG12" 1 0 2 1 25.63 5859 175 + 5860 41 -19.570000 -24.313000 -0.155000 169 " " V H 2 "VAL " "HG13" 1 0 2 1 25.63 5860 175 + 5861 41 -20.751000 -26.189000 -2.337000 169 " " V H 2 "VAL " "HG21" 1 0 2 1 25.19 5861 175 + 5862 41 -19.668000 -26.786000 -1.058000 169 " " V H 2 "VAL " "HG22" 1 0 2 1 25.19 5862 175 + 5863 41 -21.277000 -27.515000 -1.274000 169 " " V H 2 "VAL " "HG23" 1 0 2 1 25.19 5863 175 + 5864 25 -23.379000 -27.197000 1.445000 170 " " L H 2 "LEU " " N " 7 0 2 1 19.74 5864 176 + 5865 3 -24.322000 -28.297000 1.544000 170 " " L H 2 "LEU " " CA " 6 0 2 1 22.71 5865 176 + 5866 2 -24.882000 -28.517000 0.151000 170 " " L H 2 "LEU " " C " 6 0 2 1 24.5 5866 176 + 5867 15 -25.511000 -27.630000 -0.427000 170 " " L H 2 "LEU " " O " 8 0 2 1 25.02 5867 176 + 5868 3 -25.415000 -27.963000 2.567000 170 " " L H 2 "LEU " " CB " 6 0 2 1 23.21 5868 176 + 5869 3 -26.506000 -28.992000 2.870000 170 " " L H 2 "LEU " " CG " 6 0 2 1 25.57 5869 176 + 5870 3 -25.859000 -30.300000 3.381000 170 " " L H 2 "LEU " " CD1" 6 0 2 1 26.88 5870 176 + 5871 3 -27.507000 -28.413000 3.880000 170 " " L H 2 "LEU " " CD2" 6 0 2 1 22.9 5871 176 + 5872 43 -23.757000 -26.264000 1.528000 170 " " L H 2 "LEU " " H " 1 0 2 1 19.74 5872 176 + 5873 41 -23.793000 -29.195000 1.864000 170 " " L H 2 "LEU " " HA " 1 0 2 1 22.71 5873 176 + 5874 41 -25.885000 -27.020000 2.289000 170 " " L H 2 "LEU " " HB3" 1 0 2 1 23.21 5874 176 + 5875 41 -24.945000 -27.659000 3.502000 170 " " L H 2 "LEU " " HB2" 1 0 2 1 23.21 5875 176 + 5876 41 -27.039000 -29.211000 1.945000 170 " " L H 2 "LEU " " HG " 1 0 2 1 25.57 5876 176 + 5877 41 -26.638000 -31.031000 3.596000 170 " " L H 2 "LEU " "HD11" 1 0 2 1 26.88 5877 176 + 5878 41 -25.189000 -30.697000 2.618000 170 " " L H 2 "LEU " "HD12" 1 0 2 1 26.88 5878 176 + 5879 41 -25.293000 -30.095000 4.290000 170 " " L H 2 "LEU " "HD13" 1 0 2 1 26.88 5879 176 + 5880 41 -28.280000 -29.152000 4.090000 170 " " L H 2 "LEU " "HD21" 1 0 2 1 22.9 5880 176 + 5881 41 -26.987000 -28.160000 4.804000 170 " " L H 2 "LEU " "HD22" 1 0 2 1 22.9 5881 176 + 5882 41 -27.966000 -27.516000 3.464000 170 " " L H 2 "LEU " "HD23" 1 0 2 1 22.9 5882 176 + 5883 25 -24.616000 -29.696000 -0.399000 171 " " Q H 2 "GLN " " N " 7 0 0 1 21.41 5883 177 + 5884 3 -25.139000 -30.075000 -1.706000 171 " " Q H 2 "GLN " " CA " 6 0 0 1 22.49 5884 177 + 5885 2 -26.600000 -30.490000 -1.594000 171 " " Q H 2 "GLN " " C " 6 0 0 1 23.46 5885 177 + 5886 15 -27.102000 -30.728000 -0.490000 171 " " Q H 2 "GLN " " O " 8 0 0 1 23.62 5886 177 + 5887 3 -24.269000 -31.181000 -2.317000 171 " " Q H 2 "GLN " " CB " 6 0 0 1 26.91 5887 177 + 5888 3 -22.794000 -30.767000 -2.449000 171 " " Q H 2 "GLN " " CG " 6 0 0 1 30.38 5888 177 + 5889 2 -21.899000 -31.905000 -2.868000 171 " " Q H 2 "GLN " " CD " 6 0 0 1 38.03 5889 177 + 5890 15 -21.453000 -31.966000 -4.019000 171 " " Q H 2 "GLN " " OE1" 8 0 0 1 39.83 5890 177 + 5891 25 -21.629000 -32.825000 -1.941000 171 " " Q H 2 "GLN " " NE2" 7 0 0 1 34.38 5891 177 + 5892 43 -24.035000 -30.362000 0.090000 171 " " Q H 2 "GLN " " H " 1 0 0 1 21.41 5892 177 + 5893 41 -25.084000 -29.203000 -2.358000 171 " " Q H 2 "GLN " " HA " 1 0 0 1 22.49 5893 177 + 5894 41 -24.660000 -31.448000 -3.299000 171 " " Q H 2 "GLN " " HB3" 1 0 0 1 26.91 5894 177 + 5895 41 -24.340000 -32.079000 -1.703000 171 " " Q H 2 "GLN " " HB2" 1 0 0 1 26.91 5895 177 + 5896 41 -22.445000 -30.363000 -1.499000 171 " " Q H 2 "GLN " " HG3" 1 0 0 1 30.38 5896 177 + 5897 41 -22.709000 -29.955000 -3.171000 171 " " Q H 2 "GLN " " HG2" 1 0 0 1 30.38 5897 177 + 5898 43 -21.035000 -33.610000 -2.166000 171 " " Q H 2 "GLN " "HE22" 1 0 0 1 34.38 5898 177 + 5899 43 -22.019000 -32.737000 -1.013000 171 " " Q H 2 "GLN " "HE21" 1 0 0 1 34.38 5899 177 + 5900 25 -27.287000 -30.563000 -2.735000 172 " " S H 2 "SER " " N " 7 0 0 1 24.72 5900 178 + 5901 3 -28.708000 -30.893000 -2.755000 172 " " S H 2 "SER " " CA " 6 0 0 1 28.24 5901 178 + 5902 2 -28.942000 -32.279000 -2.150000 172 " " S H 2 "SER " " C " 6 0 0 1 28.52 5902 178 + 5903 15 -29.985000 -32.518000 -1.541000 172 " " S H 2 "SER " " O " 8 0 0 1 26.19 5903 178 + 5904 3 -29.278000 -30.818000 -4.179000 172 " " S H 2 "SER " " CB " 6 0 0 1 27.15 5904 178 + 5905 16 -28.493000 -31.575000 -5.080000 172 " " S H 2 "SER " " OG " 8 0 0 1 38.64 5905 178 + 5906 43 -26.824000 -30.388000 -3.615000 172 " " S H 2 "SER " " H " 1 0 0 1 24.72 5906 178 + 5907 41 -29.234000 -30.162000 -2.141000 172 " " S H 2 "SER " " HA " 1 0 0 1 28.24 5907 178 + 5908 41 -29.304000 -29.778000 -4.505000 172 " " S H 2 "SER " " HB3" 1 0 0 1 27.15 5908 178 + 5909 41 -30.300000 -31.197000 -4.181000 172 " " S H 2 "SER " " HB2" 1 0 0 1 27.15 5909 178 + 5910 42 -28.868000 -31.513000 -5.962000 172 " " S H 2 "SER " " HG " 1 0 0 1 38.64 5910 178 + 5911 25 -27.951000 -33.162000 -2.312000 173 " " S H 2 "SER " " N " 7 0 0 1 28.49 5911 179 + 5912 3 -27.952000 -34.511000 -1.726000 173 " " S H 2 "SER " " CA " 6 0 0 1 27.07 5912 179 + 5913 2 -27.987000 -34.536000 -0.187000 173 " " S H 2 "SER " " C " 6 0 0 1 25.19 5913 179 + 5914 15 -28.343000 -35.552000 0.421000 173 " " S H 2 "SER " " O " 8 0 0 1 27.98 5914 179 + 5915 3 -26.727000 -35.288000 -2.218000 173 " " S H 2 "SER " " CB " 6 0 0 1 25.06 5915 179 + 5916 16 -25.522000 -34.643000 -1.823000 173 " " S H 2 "SER " " OG " 8 0 0 1 21.94 5916 179 + 5917 43 -27.141000 -32.917000 -2.864000 173 " " S H 2 "SER " " H " 1 0 0 1 28.49 5917 179 + 5918 41 -28.841000 -35.029000 -2.087000 173 " " S H 2 "SER " " HA " 1 0 0 1 27.07 5918 179 + 5919 41 -26.758000 -35.364000 -3.305000 173 " " S H 2 "SER " " HB3" 1 0 0 1 25.06 5919 179 + 5920 41 -26.749000 -36.298000 -1.808000 173 " " S H 2 "SER " " HB2" 1 0 0 1 25.06 5920 179 + 5921 42 -24.838000 -34.815000 -2.474000 173 " " S H 2 "SER " " HG " 1 0 0 1 21.94 5921 179 + 5922 25 -27.614000 -33.430000 0.440000 174 " " G H 2 "GLY " " N " 7 0 0 1 20.72 5922 180 + 5923 3 -27.422000 -33.407000 1.884000 174 " " G H 2 "GLY " " CA " 6 0 0 1 23.28 5923 180 + 5924 2 -25.997000 -33.735000 2.300000 174 " " G H 2 "GLY " " C " 6 0 0 1 24.47 5924 180 + 5925 15 -25.683000 -33.755000 3.505000 174 " " G H 2 "GLY " " O " 8 0 0 1 22.98 5925 180 + 5926 43 -27.457000 -32.581000 -0.084000 174 " " G H 2 "GLY " " H " 1 0 0 1 20.72 5926 180 + 5927 41 -28.107000 -34.114000 2.352000 174 " " G H 2 "GLY " " HA3" 1 0 0 1 23.28 5927 180 + 5928 41 -27.695000 -32.425000 2.270000 174 " " G H 2 "GLY " " HA2" 1 0 0 1 23.28 5928 180 + 5929 25 -25.131000 -33.978000 1.310000 175 " " L H 2 "LEU " " N " 7 0 0 1 20.75 5929 181 + 5930 3 -23.712000 -34.178000 1.545000 175 " " L H 2 "LEU " " CA " 6 0 0 1 17 5930 181 + 5931 2 -22.961000 -32.850000 1.433000 175 " " L H 2 "LEU " " C " 6 0 0 1 20.9 5931 181 + 5932 15 -23.402000 -31.942000 0.730000 175 " " L H 2 "LEU " " O " 8 0 0 1 23.97 5932 181 + 5933 3 -23.121000 -35.183000 0.539000 175 " " L H 2 "LEU " " CB " 6 0 0 1 18.97 5933 181 + 5934 3 -23.748000 -36.584000 0.478000 175 " " L H 2 "LEU " " CG " 6 0 0 1 22.65 5934 181 + 5935 3 -23.091000 -37.419000 -0.637000 175 " " L H 2 "LEU " " CD1" 6 0 0 1 23.57 5935 181 + 5936 3 -23.647000 -37.317000 1.810000 175 " " L H 2 "LEU " " CD2" 6 0 0 1 24.91 5936 181 + 5937 43 -25.457000 -34.028000 0.355000 175 " " L H 2 "LEU " " H " 1 0 0 1 20.75 5937 181 + 5938 41 -23.577000 -34.572000 2.552000 175 " " L H 2 "LEU " " HA " 1 0 0 1 17 5938 181 + 5939 41 -22.050000 -35.278000 0.716000 175 " " L H 2 "LEU " " HB3" 1 0 0 1 18.97 5939 181 + 5940 41 -23.135000 -34.741000 -0.457000 175 " " L H 2 "LEU " " HB2" 1 0 0 1 18.97 5940 181 + 5941 41 -24.805000 -36.470000 0.235000 175 " " L H 2 "LEU " " HG " 1 0 0 1 22.65 5941 181 + 5942 41 -23.547000 -38.409000 -0.667000 175 " " L H 2 "LEU " "HD11" 1 0 0 1 23.57 5942 181 + 5943 41 -23.237000 -36.923000 -1.597000 175 " " L H 2 "LEU " "HD12" 1 0 0 1 23.57 5943 181 + 5944 41 -22.024000 -37.517000 -0.438000 175 " " L H 2 "LEU " "HD13" 1 0 0 1 23.57 5944 181 + 5945 41 -24.103000 -38.303000 1.718000 175 " " L H 2 "LEU " "HD21" 1 0 0 1 24.91 5945 181 + 5946 41 -22.598000 -37.427000 2.086000 175 " " L H 2 "LEU " "HD22" 1 0 0 1 24.91 5946 181 + 5947 41 -24.167000 -36.746000 2.580000 175 " " L H 2 "LEU " "HD23" 1 0 0 1 24.91 5947 181 + 5948 25 -21.822000 -32.749000 2.100000 176 " " Y H 2 "TYR " " N " 7 0 2 1 21.8 5948 182 + 5949 3 -20.998000 -31.537000 2.041000 176 " " Y H 2 "TYR " " CA " 6 0 2 1 17.44 5949 182 + 5950 2 -19.879000 -31.654000 1.000000 176 " " Y H 2 "TYR " " C " 6 0 2 1 20.08 5950 182 + 5951 15 -19.476000 -32.764000 0.648000 176 " " Y H 2 "TYR " " O " 8 0 2 1 20.08 5951 182 + 5952 3 -20.351000 -31.263000 3.404000 176 " " Y H 2 "TYR " " CB " 6 0 2 1 22.54 5952 182 + 5953 2 -21.327000 -30.928000 4.497000 176 " " Y H 2 "TYR " " CG " 6 0 2 1 20.56 5953 182 + 5954 2 -21.827000 -29.634000 4.630000 176 " " Y H 2 "TYR " " CD1" 6 0 2 1 20.71 5954 182 + 5955 2 -21.753000 -31.899000 5.388000 176 " " Y H 2 "TYR " " CD2" 6 0 2 1 22.72 5955 182 + 5956 2 -22.753000 -29.313000 5.626000 176 " " Y H 2 "TYR " " CE1" 6 0 2 1 23.18 5956 182 + 5957 2 -22.661000 -31.595000 6.398000 176 " " Y H 2 "TYR " " CE2" 6 0 2 1 22.39 5957 182 + 5958 2 -23.150000 -30.291000 6.514000 176 " " Y H 2 "TYR " " CZ " 6 0 2 1 23 5958 182 + 5959 16 -24.050000 -29.975000 7.504000 176 " " Y H 2 "TYR " " OH " 8 0 2 1 25.57 5959 182 + 5960 43 -21.500000 -33.519000 2.668000 176 " " Y H 2 "TYR " " H " 1 0 2 1 21.8 5960 182 + 5961 41 -21.635000 -30.692000 1.778000 176 " " Y H 2 "TYR " " HA " 1 0 2 1 17.44 5961 182 + 5962 41 -19.628000 -30.453000 3.304000 176 " " Y H 2 "TYR " " HB3" 1 0 2 1 22.54 5962 182 + 5963 41 -19.757000 -32.127000 3.702000 176 " " Y H 2 "TYR " " HB2" 1 0 2 1 22.54 5963 182 + 5964 41 -21.499000 -28.857000 3.956000 176 " " Y H 2 "TYR " " HD1" 1 0 2 1 20.71 5964 182 + 5965 41 -21.380000 -32.909000 5.305000 176 " " Y H 2 "TYR " " HD2" 1 0 2 1 22.72 5965 182 + 5966 41 -23.148000 -28.310000 5.693000 176 " " Y H 2 "TYR " " HE1" 1 0 2 1 23.18 5966 182 + 5967 41 -22.982000 -32.364000 7.085000 176 " " Y H 2 "TYR " " HE2" 1 0 2 1 22.39 5967 182 + 5968 42 -24.260000 -30.763000 8.010000 176 " " Y H 2 "TYR " " HH " 1 0 2 1 25.57 5968 182 + 5969 25 -19.381000 -30.496000 0.536000 177 " " S H 2 "SER " " N " 7 0 2 1 19.8 5969 183 + 5970 3 -18.200000 -30.409000 -0.323000 177 " " S H 2 "SER " " CA " 6 0 2 0.5 21.02 5970 183 + 5971 2 -17.393000 -29.179000 0.101000 177 " " S H 2 "SER " " C " 6 0 2 1 22.28 5971 183 + 5972 15 -17.971000 -28.168000 0.470000 177 " " S H 2 "SER " " O " 8 0 2 1 20.07 5972 183 + 5973 3 -18.637000 -30.251000 -1.781000 177 " " S H 2 "SER " " CB " 6 0 2 0.5 22.86 5973 183 + 5974 16 -17.570000 -30.476000 -2.678000 177 " " S H 2 "SER " " OG " 8 0 2 0.5 25.54 5974 183 + 5975 43 -19.826000 -29.622000 0.777000 177 " " S H 2 "SER " " H " 1 0 2 1 19.8 5975 183 + 5976 41 -17.593000 -31.308000 -0.212000 177 " " S H 2 "SER " " HA " 1 0 2 1 21.02 5976 183 + 5977 41 -19.034000 -29.247000 -1.934000 177 " " S H 2 "SER " " HB3" 1 0 2 1 22.86 5977 183 + 5978 41 -19.445000 -30.951000 -1.995000 177 " " S H 2 "SER " " HB2" 1 0 2 1 22.86 5978 183 + 5979 42 -16.867000 -29.845000 -2.505000 177 " " S H 2 "SER " " HG " 1 0 2 1 25.54 5979 183 + 5980 25 -16.067000 -29.272000 0.049000 178 " " L H 2 "LEU " " N " 7 0 2 1 21.22 5980 184 + 5981 3 -15.225000 -28.108000 0.238000 178 " " L H 2 "LEU " " CA " 6 0 2 1 21.12 5981 184 + 5982 2 -14.011000 -28.168000 -0.679000 178 " " L H 2 "LEU " " C " 6 0 2 1 21.6 5982 184 + 5983 15 -13.694000 -29.220000 -1.230000 178 " " L H 2 "LEU " " O " 8 0 2 1 20.86 5983 184 + 5984 3 -14.802000 -27.934000 1.708000 178 " " L H 2 "LEU " " CB " 6 0 2 1 21 5984 184 + 5985 3 -13.805000 -28.857000 2.430000 178 " " L H 2 "LEU " " CG " 6 0 2 1 21.42 5985 184 + 5986 3 -12.346000 -28.668000 1.961000 178 " " L H 2 "LEU " " CD1" 6 0 2 1 21.57 5986 184 + 5987 3 -13.892000 -28.634000 3.956000 178 " " L H 2 "LEU " " CD2" 6 0 2 1 24.59 5987 184 + 5988 43 -15.630000 -30.166000 -0.125000 178 " " L H 2 "LEU " " H " 1 0 2 1 21.22 5988 184 + 5989 41 -15.807000 -27.231000 -0.043000 178 " " L H 2 "LEU " " HA " 1 0 2 1 21.12 5989 184 + 5990 41 -15.701000 -27.850000 2.319000 178 " " L H 2 "LEU " " HB3" 1 0 2 1 21 5990 184 + 5991 41 -14.488000 -26.901000 1.858000 178 " " L H 2 "LEU " " HB2" 1 0 2 1 21 5991 184 + 5992 41 -14.093000 -29.888000 2.225000 178 " " L H 2 "LEU " " HG " 1 0 2 1 21.42 5992 184 + 5993 41 -11.696000 -29.349000 2.510000 178 " " L H 2 "LEU " "HD11" 1 0 2 1 21.57 5993 184 + 5994 41 -12.276000 -28.881000 0.894000 178 " " L H 2 "LEU " "HD12" 1 0 2 1 21.57 5994 184 + 5995 41 -12.034000 -27.640000 2.147000 178 " " L H 2 "LEU " "HD13" 1 0 2 1 21.57 5995 184 + 5996 41 -13.183000 -29.291000 4.461000 178 " " L H 2 "LEU " "HD21" 1 0 2 1 24.59 5996 184 + 5997 41 -13.652000 -27.596000 4.186000 178 " " L H 2 "LEU " "HD22" 1 0 2 1 24.59 5997 184 + 5998 41 -14.902000 -28.858000 4.299000 178 " " L H 2 "LEU " "HD23" 1 0 2 1 24.59 5998 184 + 5999 25 -13.361000 -27.020000 -0.852000 179 " " S H 2 "SER " " N " 7 0 2 1 23.38 5999 185 + 6000 3 -12.076000 -26.972000 -1.514000 179 " " S H 2 "SER " " CA " 6 0 2 1 23.88 6000 185 + 6001 2 -11.044000 -26.336000 -0.605000 179 " " S H 2 "SER " " C " 6 0 2 1 21.03 6001 185 + 6002 15 -11.371000 -25.536000 0.282000 179 " " S H 2 "SER " " O " 8 0 2 1 21.93 6002 185 + 6003 3 -12.173000 -26.227000 -2.846000 179 " " S H 2 "SER " " CB " 6 0 2 1 31.33 6003 185 + 6004 16 -12.709000 -24.938000 -2.655000 179 " " S H 2 "SER " " OG " 8 0 2 1 39.01 6004 185 + 6005 43 -13.764000 -26.156000 -0.518000 179 " " S H 2 "SER " " H " 1 0 2 1 23.38 6005 185 + 6006 41 -11.762000 -27.995000 -1.720000 179 " " S H 2 "SER " " HA " 1 0 2 1 23.88 6006 185 + 6007 41 -12.810000 -26.788000 -3.530000 179 " " S H 2 "SER " " HB3" 1 0 2 1 31.33 6007 185 + 6008 41 -11.181000 -26.145000 -3.289000 179 " " S H 2 "SER " " HB2" 1 0 2 1 31.33 6008 185 + 6009 42 -12.763000 -24.485000 -3.500000 179 " " S H 2 "SER " " HG " 1 0 2 1 39.01 6009 185 + 6010 25 -9.791000 -26.740000 -0.798000 180 " " S H 2 "SER " " N " 7 0 2 1 20.8 6010 186 + 6011 3 -8.678000 -26.119000 -0.106000 180 " " S H 2 "SER " " CA " 6 0 2 1 18.99 6011 186 + 6012 2 -7.656000 -25.764000 -1.166000 180 " " S H 2 "SER " " C " 6 0 2 1 18.66 6012 186 + 6013 15 -7.268000 -26.616000 -1.978000 180 " " S H 2 "SER " " O " 8 0 2 1 21.82 6013 186 + 6014 3 -8.070000 -27.083000 0.921000 180 " " S H 2 "SER " " CB " 6 0 2 1 19.9 6014 186 + 6015 16 -7.001000 -26.458000 1.603000 180 " " S H 2 "SER " " OG " 8 0 2 1 19.84 6015 186 + 6016 43 -9.597000 -27.496000 -1.439000 180 " " S H 2 "SER " " H " 1 0 2 1 20.8 6016 186 + 6017 41 -9.017000 -25.213000 0.396000 180 " " S H 2 "SER " " HA " 1 0 2 1 18.99 6017 186 + 6018 41 -7.704000 -27.974000 0.410000 180 " " S H 2 "SER " " HB3" 1 0 2 1 19.9 6018 186 + 6019 41 -8.835000 -27.379000 1.639000 180 " " S H 2 "SER " " HB2" 1 0 2 1 19.9 6019 186 + 6020 42 -7.324000 -25.677000 2.058000 180 " " S H 2 "SER " " HG " 1 0 2 1 19.84 6020 186 + 6021 25 -7.239000 -24.503000 -1.190000 181 " " V H 2 "VAL " " N " 7 0 2 1 21.09 6021 187 + 6022 3 -6.327000 -24.046000 -2.251000 181 " " V H 2 "VAL " " CA " 6 0 2 1 22.25 6022 187 + 6023 2 -5.106000 -23.393000 -1.646000 181 " " V H 2 "VAL " " C " 6 0 2 1 19.85 6023 187 + 6024 15 -5.111000 -23.071000 -0.485000 181 " " V H 2 "VAL " " O " 8 0 2 1 22.08 6024 187 + 6025 3 -7.002000 -23.064000 -3.260000 181 " " V H 2 "VAL " " CB " 6 0 2 1 24.2 6025 187 + 6026 3 -8.204000 -23.743000 -3.953000 181 " " V H 2 "VAL " " CG1" 6 0 2 1 27.07 6026 187 + 6027 3 -7.374000 -21.720000 -2.565000 181 " " V H 2 "VAL " " CG2" 6 0 2 1 21.03 6027 187 + 6028 43 -7.548000 -23.855000 -0.479000 181 " " V H 2 "VAL " " H " 1 0 2 1 21.09 6028 187 + 6029 41 -5.996000 -24.923000 -2.808000 181 " " V H 2 "VAL " " HA " 1 0 2 1 22.25 6029 187 + 6030 41 -6.268000 -22.837000 -4.033000 181 " " V H 2 "VAL " " HB " 1 0 2 1 24.2 6030 187 + 6031 41 -8.663000 -23.044000 -4.653000 181 " " V H 2 "VAL " "HG11" 1 0 2 1 27.07 6031 187 + 6032 41 -7.862000 -24.626000 -4.493000 181 " " V H 2 "VAL " "HG12" 1 0 2 1 27.07 6032 187 + 6033 41 -8.937000 -24.039000 -3.203000 181 " " V H 2 "VAL " "HG13" 1 0 2 1 27.07 6033 187 + 6034 41 -7.843000 -21.053000 -3.289000 181 " " V H 2 "VAL " "HG21" 1 0 2 1 21.03 6034 187 + 6035 41 -8.068000 -21.913000 -1.747000 181 " " V H 2 "VAL " "HG22" 1 0 2 1 21.03 6035 187 + 6036 41 -6.472000 -21.252000 -2.172000 181 " " V H 2 "VAL " "HG23" 1 0 2 1 21.03 6036 187 + 6037 25 -4.062000 -23.226000 -2.454000 182 " " V H 2 "VAL " " N " 7 0 2 1 20.36 6037 188 + 6038 3 -2.851000 -22.535000 -2.027000 182 " " V H 2 "VAL " " CA " 6 0 2 1 22.28 6038 188 + 6039 2 -2.266000 -21.853000 -3.244000 182 " " V H 2 "VAL " " C " 6 0 2 1 21 6039 188 + 6040 15 -2.357000 -22.379000 -4.355000 182 " " V H 2 "VAL " " O " 8 0 2 1 23.91 6040 188 + 6041 3 -1.823000 -23.493000 -1.355000 182 " " V H 2 "VAL " " CB " 6 0 2 1 22.15 6041 188 + 6042 3 -1.301000 -24.534000 -2.314000 182 " " V H 2 "VAL " " CG1" 6 0 2 1 23.46 6042 188 + 6043 3 -0.663000 -22.716000 -0.750000 182 " " V H 2 "VAL " " CG2" 6 0 2 1 24.17 6043 188 + 6044 43 -4.092000 -23.583000 -3.398000 182 " " V H 2 "VAL " " H " 1 0 2 1 20.36 6044 188 + 6045 41 -3.130000 -21.768000 -1.304000 182 " " V H 2 "VAL " " HA " 1 0 2 1 22.28 6045 188 + 6046 41 -2.334000 -24.013000 -0.545000 182 " " V H 2 "VAL " " HB " 1 0 2 1 22.15 6046 188 + 6047 41 -0.588000 -25.178000 -1.799000 182 " " V H 2 "VAL " "HG11" 1 0 2 1 23.46 6047 188 + 6048 41 -2.131000 -25.136000 -2.685000 182 " " V H 2 "VAL " "HG12" 1 0 2 1 23.46 6048 188 + 6049 41 -0.807000 -24.042000 -3.152000 182 " " V H 2 "VAL " "HG13" 1 0 2 1 23.46 6049 188 + 6050 41 0.039000 -23.411000 -0.288000 182 " " V H 2 "VAL " "HG21" 1 0 2 1 24.17 6050 188 + 6051 41 -0.154000 -22.153000 -1.533000 182 " " V H 2 "VAL " "HG22" 1 0 2 1 24.17 6051 188 + 6052 41 -1.041000 -22.027000 0.005000 182 " " V H 2 "VAL " "HG23" 1 0 2 1 24.17 6052 188 + 6053 25 -1.686000 -20.678000 -3.041000 183 " " T H 2 "THR " " N " 7 0 2 1 21.84 6053 189 + 6054 3 -0.935000 -20.025000 -4.113000 183 " " T H 2 "THR " " CA " 6 0 2 1 20.45 6054 189 + 6055 2 0.543000 -20.166000 -3.805000 183 " " T H 2 "THR " " C " 6 0 2 1 21.02 6055 189 + 6056 15 0.969000 -19.996000 -2.649000 183 " " T H 2 "THR " " O " 8 0 2 1 18.6 6056 189 + 6057 3 -1.329000 -18.550000 -4.308000 183 " " T H 2 "THR " " CB " 6 0 2 1 24.16 6057 189 + 6058 16 -1.194000 -17.854000 -3.068000 183 " " T H 2 "THR " " OG1" 8 0 2 1 32.35 6058 189 + 6059 3 -2.782000 -18.447000 -4.770000 183 " " T H 2 "THR " " CG2" 6 0 2 1 20.72 6059 189 + 6060 43 -1.761000 -20.227000 -2.141000 183 " " T H 2 "THR " " H " 1 0 2 1 21.84 6060 189 + 6061 41 -1.140000 -20.556000 -5.043000 183 " " T H 2 "THR " " HA " 1 0 2 1 20.45 6061 189 + 6062 41 -0.677000 -18.095000 -5.054000 183 " " T H 2 "THR " " HB " 1 0 2 1 24.16 6062 189 + 6063 42 -0.283000 -17.905000 -2.769000 183 " " T H 2 "THR " " HG1" 1 0 2 1 32.35 6063 189 + 6064 41 -3.048000 -17.398000 -4.904000 183 " " T H 2 "THR " "HG21" 1 0 2 1 20.72 6064 189 + 6065 41 -2.901000 -18.975000 -5.716000 183 " " T H 2 "THR " "HG22" 1 0 2 1 20.72 6065 189 + 6066 41 -3.435000 -18.894000 -4.020000 183 " " T H 2 "THR " "HG23" 1 0 2 1 20.72 6066 189 + 6067 25 1.320000 -20.488000 -4.836000 184 " " V H 2 "VAL " " N " 7 0 2 1 18.68 6067 190 + 6068 3 2.743000 -20.791000 -4.688000 184 " " V H 2 "VAL " " CA " 6 0 2 1 19.47 6068 190 + 6069 2 3.534000 -20.146000 -5.852000 184 " " V H 2 "VAL " " C " 6 0 2 1 17.38 6069 190 + 6070 15 2.932000 -19.701000 -6.833000 184 " " V H 2 "VAL " " O " 8 0 2 1 20.16 6070 190 + 6071 3 2.972000 -22.341000 -4.663000 184 " " V H 2 "VAL " " CB " 6 0 2 1 19.47 6071 190 + 6072 3 2.210000 -23.011000 -3.495000 184 " " V H 2 "VAL " " CG1" 6 0 2 1 22.28 6072 190 + 6073 3 2.563000 -22.989000 -6.022000 184 " " V H 2 "VAL " " CG2" 6 0 2 1 17.29 6073 190 + 6074 43 0.931000 -20.531000 -5.767000 184 " " V H 2 "VAL " " H " 1 0 2 1 18.68 6074 190 + 6075 41 3.096000 -20.369000 -3.747000 184 " " V H 2 "VAL " " HA " 1 0 2 1 19.47 6075 190 + 6076 41 4.037000 -22.520000 -4.514000 184 " " V H 2 "VAL " " HB " 1 0 2 1 19.47 6076 190 + 6077 41 2.393000 -24.085000 -3.510000 184 " " V H 2 "VAL " "HG11" 1 0 2 1 22.28 6077 190 + 6078 41 2.558000 -22.597000 -2.549000 184 " " V H 2 "VAL " "HG12" 1 0 2 1 22.28 6078 190 + 6079 41 1.142000 -22.823000 -3.602000 184 " " V H 2 "VAL " "HG13" 1 0 2 1 22.28 6079 190 + 6080 41 2.732000 -24.065000 -5.978000 184 " " V H 2 "VAL " "HG21" 1 0 2 1 17.29 6080 190 + 6081 41 1.508000 -22.795000 -6.215000 184 " " V H 2 "VAL " "HG22" 1 0 2 1 17.29 6081 190 + 6082 41 3.163000 -22.560000 -6.825000 184 " " V H 2 "VAL " "HG23" 1 0 2 1 17.29 6082 190 + 6083 25 4.875000 -20.092000 -5.754000 185 " " P H 2 "PRO " " N " 7 0 0 1 18.83 6083 191 + 6084 3 5.633000 -19.576000 -6.893000 185 " " P H 2 "PRO " " CA " 6 0 0 1 18.6 6084 191 + 6085 2 5.424000 -20.473000 -8.115000 185 " " P H 2 "PRO " " C " 6 0 0 1 20.6 6085 191 + 6086 15 5.461000 -21.701000 -7.991000 185 " " P H 2 "PRO " " O " 8 0 0 1 17.89 6086 191 + 6087 3 7.090000 -19.674000 -6.419000 185 " " P H 2 "PRO " " CB " 6 0 0 1 16.94 6087 191 + 6088 3 6.963000 -19.666000 -4.892000 185 " " P H 2 "PRO " " CG " 6 0 0 1 17.74 6088 191 + 6089 3 5.757000 -20.452000 -4.626000 185 " " P H 2 "PRO " " CD " 6 0 0 1 17.28 6089 191 + 6090 41 5.360000 -18.544000 -7.112000 185 " " P H 2 "PRO " " HA " 1 0 0 1 18.6 6090 191 + 6091 41 7.633000 -18.785000 -6.740000 185 " " P H 2 "PRO " " HB3" 1 0 0 1 16.94 6091 191 + 6092 41 7.509000 -20.627000 -6.740000 185 " " P H 2 "PRO " " HB2" 1 0 0 1 16.94 6092 191 + 6093 41 6.810000 -18.643000 -4.548000 185 " " P H 2 "PRO " " HG3" 1 0 0 1 17.74 6093 191 + 6094 41 7.826000 -20.170000 -4.456000 185 " " P H 2 "PRO " " HG2" 1 0 0 1 17.74 6094 191 + 6095 41 6.000000 -21.513000 -4.684000 185 " " P H 2 "PRO " " HD2" 1 0 0 1 17.28 6095 191 + 6096 41 5.305000 -20.113000 -3.694000 185 " " P H 2 "PRO " " HD3" 1 0 0 1 17.28 6096 191 + 6097 25 5.206000 -19.869000 -9.284000 186 " " S H 2 "SER " " N " 7 0 0 1 21.01 6097 192 + 6098 3 5.201000 -20.663000 -10.523000 186 " " S H 2 "SER " " CA " 6 0 0 1 19.52 6098 192 + 6099 2 6.578000 -21.262000 -10.836000 186 " " S H 2 "SER " " C " 6 0 0 1 17.97 6099 192 + 6100 15 6.665000 -22.313000 -11.482000 186 " " S H 2 "SER " " O " 8 0 0 1 19.62 6100 192 + 6101 3 4.678000 -19.830000 -11.709000 186 " " S H 2 "SER " " CB " 6 0 0 1 19.2 6101 192 + 6102 16 5.573000 -18.798000 -12.004000 186 " " S H 2 "SER " " OG " 8 0 0 1 24.17 6102 192 + 6103 43 5.046000 -18.872000 -9.315000 186 " " S H 2 "SER " " H " 1 0 0 1 21.01 6103 192 + 6104 41 4.509000 -21.493000 -10.376000 186 " " S H 2 "SER " " HA " 1 0 0 1 19.52 6104 192 + 6105 41 3.706000 -19.406000 -11.455000 186 " " S H 2 "SER " " HB3" 1 0 0 1 19.2 6105 192 + 6106 41 4.564000 -20.473000 -12.582000 186 " " S H 2 "SER " " HB2" 1 0 0 1 19.2 6106 192 + 6107 42 5.437000 -18.071000 -11.392000 186 " " S H 2 "SER " " HG " 1 0 0 1 24.17 6107 192 + 6108 25 7.652000 -20.613000 -10.367000 187 " " S H 2 "SER " " N " 7 0 0 1 15.44 6108 193 + 6109 3 9.008000 -20.985000 -10.752000 187 " " S H 2 "SER " " CA " 6 0 0 1 16.9 6109 193 + 6110 2 9.454000 -22.329000 -10.208000 187 " " S H 2 "SER " " C " 6 0 0 1 20.16 6110 193 + 6111 15 10.351000 -22.950000 -10.766000 187 " " S H 2 "SER " " O " 8 0 0 1 20.25 6111 193 + 6112 3 10.027000 -19.940000 -10.287000 187 " " S H 2 "SER " " CB " 6 0 0 1 17.59 6112 193 + 6113 16 10.055000 -19.870000 -8.863000 187 " " S H 2 "SER " " OG " 8 0 0 1 20.51 6113 193 + 6114 43 7.536000 -19.841000 -9.727000 187 " " S H 2 "SER " " H " 1 0 0 1 15.44 6114 193 + 6115 41 9.048000 -21.033000 -11.840000 187 " " S H 2 "SER " " HA " 1 0 0 1 16.9 6115 193 + 6116 41 9.758000 -18.965000 -10.693000 187 " " S H 2 "SER " " HB3" 1 0 0 1 17.59 6116 193 + 6117 41 11.017000 -20.208000 -10.657000 187 " " S H 2 "SER " " HB2" 1 0 0 1 17.59 6117 193 + 6118 42 10.958000 -19.738000 -8.566000 187 " " S H 2 "SER " " HG " 1 0 0 1 20.51 6118 193 + 6119 25 8.859000 -22.749000 -9.104000 188 " " S H 2 "SER " " N " 7 0 0 1 21.1 6119 194 + 6120 3 9.331000 -23.943000 -8.391000 188 " " S H 2 "SER " " CA " 6 0 0 1 21.94 6120 194 + 6121 2 8.369000 -25.130000 -8.497000 188 " " S H 2 "SER " " C " 6 0 0 1 21.25 6121 194 + 6122 15 8.458000 -26.079000 -7.714000 188 " " S H 2 "SER " " O " 8 0 0 1 19.18 6122 194 + 6123 3 9.588000 -23.593000 -6.922000 188 " " S H 2 "SER " " CB " 6 0 0 1 17.05 6123 194 + 6124 16 8.403000 -23.105000 -6.334000 188 " " S H 2 "SER " " OG " 8 0 0 1 21.93 6124 194 + 6125 43 8.064000 -22.246000 -8.736000 188 " " S H 2 "SER " " H " 1 0 0 1 21.1 6125 194 + 6126 41 10.281000 -24.243000 -8.834000 188 " " S H 2 "SER " " HA " 1 0 0 1 21.94 6126 194 + 6127 41 10.364000 -22.830000 -6.861000 188 " " S H 2 "SER " " HB3" 1 0 0 1 17.05 6127 194 + 6128 41 9.917000 -24.485000 -6.389000 188 " " S H 2 "SER " " HB2" 1 0 0 1 17.05 6128 194 + 6129 42 7.719000 -23.777000 -6.385000 188 " " S H 2 "SER " " HG " 1 0 0 1 21.93 6129 194 + 6130 25 7.449000 -25.082000 -9.462000 189 " " L H 2 "LEU " " N " 7 0 0 1 20.94 6130 195 + 6131 3 6.494000 -26.174000 -9.654000 189 " " L H 2 "LEU " " CA " 6 0 0 1 18.29 6131 195 + 6132 2 7.209000 -27.482000 -9.992000 189 " " L H 2 "LEU " " C " 6 0 0 1 16.91 6132 195 + 6133 15 6.677000 -28.561000 -9.742000 189 " " L H 2 "LEU " " O " 8 0 0 1 21.6 6133 195 + 6134 3 5.451000 -25.841000 -10.734000 189 " " L H 2 "LEU " " CB " 6 0 0 1 18.8 6134 195 + 6135 3 4.403000 -24.808000 -10.292000 189 " " L H 2 "LEU " " CG " 6 0 0 1 18.04 6135 195 + 6136 3 3.506000 -24.398000 -11.476000 189 " " L H 2 "LEU " " CD1" 6 0 0 1 23.03 6136 195 + 6137 3 3.573000 -25.283000 -9.080000 189 " " L H 2 "LEU " " CD2" 6 0 0 1 19.22 6137 195 + 6138 43 7.403000 -24.282000 -10.076000 189 " " L H 2 "LEU " " H " 1 0 0 1 20.94 6138 195 + 6139 41 5.963000 -26.320000 -8.713000 189 " " L H 2 "LEU " " HA " 1 0 0 1 18.29 6139 195 + 6140 41 4.947000 -26.756000 -11.045000 189 " " L H 2 "LEU " " HB3" 1 0 0 1 18.8 6140 195 + 6141 41 5.959000 -25.480000 -11.628000 189 " " L H 2 "LEU " " HB2" 1 0 0 1 18.8 6141 195 + 6142 41 4.946000 -23.916000 -9.978000 189 " " L H 2 "LEU " " HG " 1 0 0 1 18.04 6142 195 + 6143 41 2.772000 -23.666000 -11.140000 189 " " L H 2 "LEU " "HD11" 1 0 0 1 23.03 6143 195 + 6144 41 4.120000 -23.961000 -12.263000 189 " " L H 2 "LEU " "HD12" 1 0 0 1 23.03 6144 195 + 6145 41 2.991000 -25.277000 -11.864000 189 " " L H 2 "LEU " "HD13" 1 0 0 1 23.03 6145 195 + 6146 41 2.849000 -24.514000 -8.811000 189 " " L H 2 "LEU " "HD21" 1 0 0 1 19.22 6146 195 + 6147 41 3.047000 -26.203000 -9.337000 189 " " L H 2 "LEU " "HD22" 1 0 0 1 19.22 6147 195 + 6148 41 4.236000 -25.468000 -8.235000 189 " " L H 2 "LEU " "HD23" 1 0 0 1 19.22 6148 195 + 6149 25 8.414000 -27.365000 -10.543000 190 " " G H 2 "GLY " " N " 7 0 0 1 20.45 6149 196 + 6150 3 9.225000 -28.520000 -10.900000 190 " " G H 2 "GLY " " CA " 6 0 0 1 18.77 6150 196 + 6151 2 10.021000 -29.115000 -9.749000 190 " " G H 2 "GLY " " C " 6 0 0 1 26.06 6151 196 + 6152 15 10.514000 -30.245000 -9.864000 190 " " G H 2 "GLY " " O " 8 0 0 1 24.39 6152 196 + 6153 43 8.798000 -26.449000 -10.728000 190 " " G H 2 "GLY " " H " 1 0 0 1 20.45 6153 196 + 6154 41 9.906000 -28.248000 -11.707000 190 " " G H 2 "GLY " " HA3" 1 0 0 1 18.77 6154 196 + 6155 41 8.586000 -29.290000 -11.333000 190 " " G H 2 "GLY " " HA2" 1 0 0 1 18.77 6155 196 + 6156 25 10.161000 -28.376000 -8.641000 191 " " T H 2 "THR " " N " 7 0 0 1 18.47 6156 197 + 6157 3 11.033000 -28.839000 -7.548000 191 " " T H 2 "THR " " CA " 6 0 0 1 19.21 6157 197 + 6158 2 10.302000 -29.118000 -6.242000 191 " " T H 2 "THR " " C " 6 0 0 1 19.55 6158 197 + 6159 15 10.790000 -29.908000 -5.427000 191 " " T H 2 "THR " " O " 8 0 0 1 17.4 6159 197 + 6160 3 12.223000 -27.866000 -7.266000 191 " " T H 2 "THR " " CB " 6 0 0 1 17.82 6160 197 + 6161 16 11.712000 -26.553000 -7.019000 191 " " T H 2 "THR " " OG1" 8 0 0 1 17.61 6161 197 + 6162 3 13.210000 -27.846000 -8.427000 191 " " T H 2 "THR " " CG2" 6 0 0 1 19.62 6162 197 + 6163 43 9.668000 -27.499000 -8.553000 191 " " T H 2 "THR " " H " 1 0 0 1 18.47 6163 197 + 6164 41 11.469000 -29.784000 -7.872000 191 " " T H 2 "THR " " HA " 1 0 0 1 19.21 6164 197 + 6165 41 12.746000 -28.208000 -6.373000 191 " " T H 2 "THR " " HB " 1 0 0 1 17.82 6165 197 + 6166 42 11.687000 -26.059000 -7.842000 191 " " T H 2 "THR " " HG1" 1 0 0 1 17.61 6166 197 + 6167 41 14.026000 -27.160000 -8.199000 191 " " T H 2 "THR " "HG21" 1 0 0 1 19.62 6167 197 + 6168 41 13.611000 -28.848000 -8.581000 191 " " T H 2 "THR " "HG22" 1 0 0 1 19.62 6168 197 + 6169 41 12.700000 -27.516000 -9.332000 191 " " T H 2 "THR " "HG23" 1 0 0 1 19.62 6169 197 + 6170 25 9.159000 -28.457000 -6.030000 192 " " Q H 2 "GLN " " N " 7 0 0 1 13.85 6170 198 + 6171 3 8.443000 -28.576000 -4.774000 192 " " Q H 2 "GLN " " CA " 6 0 0 1 14.87 6171 198 + 6172 2 7.345000 -29.608000 -4.929000 192 " " Q H 2 "GLN " " C " 6 0 0 1 19.69 6172 198 + 6173 15 6.807000 -29.805000 -6.022000 192 " " Q H 2 "GLN " " O " 8 0 0 1 20.81 6173 198 + 6174 3 7.829000 -27.230000 -4.346000 192 " " Q H 2 "GLN " " CB " 6 0 0 1 16.36 6174 198 + 6175 3 8.853000 -26.051000 -4.294000 192 " " Q H 2 "GLN " " CG " 6 0 0 1 12.87 6175 198 + 6176 2 10.142000 -26.413000 -3.548000 192 " " Q H 2 "GLN " " CD " 6 0 0 1 14.91 6176 198 + 6177 15 10.018000 -26.595000 -2.239000 192 " " Q H 2 "GLN " " OE1" 8 0 0 1 18.98 6177 198 + 6178 25 11.231000 -26.522000 -4.142000 192 " " Q H 2 "GLN " " NE2" 7 0 0 1 12.45 6178 198 + 6179 43 8.779000 -27.861000 -6.752000 192 " " Q H 2 "GLN " " H " 1 0 0 1 13.85 6179 198 + 6180 41 9.136000 -28.910000 -4.002000 192 " " Q H 2 "GLN " " HA " 1 0 0 1 14.87 6180 198 + 6181 41 7.357000 -27.342000 -3.370000 192 " " Q H 2 "GLN " " HB3" 1 0 0 1 16.36 6181 198 + 6182 41 7.015000 -26.972000 -5.024000 192 " " Q H 2 "GLN " " HB2" 1 0 0 1 16.36 6182 198 + 6183 41 8.388000 -25.188000 -3.816000 192 " " Q H 2 "GLN " " HG3" 1 0 0 1 12.87 6183 198 + 6184 41 9.098000 -25.739000 -5.309000 192 " " Q H 2 "GLN " " HG2" 1 0 0 1 12.87 6184 198 + 6185 43 12.066000 -26.762000 -3.626000 192 " " Q H 2 "GLN " "HE22" 1 0 0 1 12.45 6185 198 + 6186 43 11.280000 -26.371000 -5.139000 192 " " Q H 2 "GLN " "HE21" 1 0 0 1 12.45 6186 198 + 6187 25 7.007000 -30.246000 -3.821000 193 " " T H 2 "THR " " N " 7 0 0 1 18.65 6187 199 + 6188 3 5.930000 -31.232000 -3.797000 193 " " T H 2 "THR " " CA " 6 0 0 1 21.9 6188 199 + 6189 2 4.785000 -30.697000 -2.961000 193 " " T H 2 "THR " " C " 6 0 0 1 22.36 6189 199 + 6190 15 5.008000 -30.184000 -1.856000 193 " " T H 2 "THR " " O " 8 0 0 1 22.52 6190 199 + 6191 3 6.454000 -32.582000 -3.246000 193 " " T H 2 "THR " " CB " 6 0 0 1 22.83 6191 199 + 6192 16 7.410000 -33.128000 -4.165000 193 " " T H 2 "THR " " OG1" 8 0 0 1 23.15 6192 199 + 6193 3 5.318000 -33.574000 -3.051000 193 " " T H 2 "THR " " CG2" 6 0 0 1 24.71 6193 199 + 6194 43 7.499000 -30.057000 -2.959000 193 " " T H 2 "THR " " H " 1 0 0 1 18.65 6194 199 + 6195 41 5.575000 -31.386000 -4.816000 193 " " T H 2 "THR " " HA " 1 0 0 1 21.9 6195 199 + 6196 41 6.942000 -32.409000 -2.287000 193 " " T H 2 "THR " " HB " 1 0 0 1 22.83 6196 199 + 6197 42 8.143000 -32.516000 -4.267000 193 " " T H 2 "THR " " HG1" 1 0 0 1 23.15 6197 199 + 6198 41 5.716000 -34.512000 -2.664000 193 " " T H 2 "THR " "HG21" 1 0 0 1 24.71 6198 199 + 6199 41 4.596000 -33.166000 -2.343000 193 " " T H 2 "THR " "HG22" 1 0 0 1 24.71 6199 199 + 6200 41 4.826000 -33.756000 -4.006000 193 " " T H 2 "THR " "HG23" 1 0 0 1 24.71 6200 199 + 6201 25 3.559000 -30.801000 -3.491000 194 " " Y H 2 "TYR " " N " 7 0 0 1 21.25 6201 200 + 6202 3 2.372000 -30.315000 -2.786000 194 " " Y H 2 "TYR " " CA " 6 0 0 1 20.44 6202 200 + 6203 2 1.363000 -31.432000 -2.588000 194 " " Y H 2 "TYR " " C " 6 0 0 1 21.78 6203 200 + 6204 15 0.872000 -32.017000 -3.542000 194 " " Y H 2 "TYR " " O " 8 0 0 1 21.92 6204 200 + 6205 3 1.740000 -29.138000 -3.537000 194 " " Y H 2 "TYR " " CB " 6 0 0 1 19.62 6205 200 + 6206 2 2.702000 -27.989000 -3.697000 194 " " Y H 2 "TYR " " CG " 6 0 0 1 18.66 6206 200 + 6207 2 3.083000 -27.226000 -2.585000 194 " " Y H 2 "TYR " " CD1" 6 0 0 1 16.66 6207 200 + 6208 2 3.244000 -27.666000 -4.940000 194 " " Y H 2 "TYR " " CD2" 6 0 0 1 17.04 6208 200 + 6209 2 3.989000 -26.187000 -2.711000 194 " " Y H 2 "TYR " " CE1" 6 0 0 1 18 6209 200 + 6210 2 4.152000 -26.581000 -5.086000 194 " " Y H 2 "TYR " " CE2" 6 0 0 1 16.74 6210 200 + 6211 2 4.515000 -25.861000 -3.969000 194 " " Y H 2 "TYR " " CZ " 6 0 0 1 17.39 6211 200 + 6212 16 5.389000 -24.806000 -4.067000 194 " " Y H 2 "TYR " " OH " 8 0 0 1 16.4 6212 200 + 6213 43 3.436000 -31.224000 -4.400000 194 " " Y H 2 "TYR " " H " 1 0 0 1 21.25 6213 200 + 6214 41 2.683000 -29.962000 -1.803000 194 " " Y H 2 "TYR " " HA " 1 0 0 1 20.44 6214 200 + 6215 41 0.855000 -28.798000 -2.999000 194 " " Y H 2 "TYR " " HB3" 1 0 0 1 19.62 6215 200 + 6216 41 1.407000 -29.472000 -4.520000 194 " " Y H 2 "TYR " " HB2" 1 0 0 1 19.62 6216 200 + 6217 41 2.669000 -27.445000 -1.612000 194 " " Y H 2 "TYR " " HD1" 1 0 0 1 16.66 6217 200 + 6218 41 2.976000 -28.243000 -5.812000 194 " " Y H 2 "TYR " " HD2" 1 0 0 1 17.04 6218 200 + 6219 41 4.292000 -25.626000 -1.839000 194 " " Y H 2 "TYR " " HE1" 1 0 0 1 18 6219 200 + 6220 41 4.545000 -26.333000 -6.061000 194 " " Y H 2 "TYR " " HE2" 1 0 0 1 16.74 6220 200 + 6221 42 5.879000 -24.718000 -3.246000 194 " " Y H 2 "TYR " " HH " 1 0 0 1 16.4 6221 200 + 6222 25 1.109000 -31.745000 -1.330000 195 " " I H 2 "ILE " " N " 7 0 2 1 19.39 6222 201 + 6223 3 0.248000 -32.857000 -0.957000 195 " " I H 2 "ILE " " CA " 6 0 2 1 21.39 6223 201 + 6224 2 -0.791000 -32.346000 0.038000 195 " " I H 2 "ILE " " C " 6 0 2 1 19.56 6224 201 + 6225 15 -0.450000 -31.758000 1.088000 195 " " I H 2 "ILE " " O " 8 0 2 1 20.69 6225 201 + 6226 3 1.057000 -34.043000 -0.327000 195 " " I H 2 "ILE " " CB " 6 0 2 1 17.67 6226 201 + 6227 3 2.081000 -34.621000 -1.319000 195 " " I H 2 "ILE " " CG1" 6 0 2 1 18.83 6227 201 + 6228 3 0.096000 -35.124000 0.211000 195 " " I H 2 "ILE " " CG2" 6 0 2 1 16.22 6228 201 + 6229 3 3.201000 -35.413000 -0.656000 195 " " I H 2 "ILE " " CD1" 6 0 2 1 22.53 6229 201 + 6230 43 1.519000 -31.204000 -0.582000 195 " " I H 2 "ILE " " H " 1 0 2 1 19.39 6230 201 + 6231 41 -0.266000 -33.217000 -1.848000 195 " " I H 2 "ILE " " HA " 1 0 2 1 21.39 6231 201 + 6232 41 1.612000 -33.646000 0.523000 195 " " I H 2 "ILE " " HB " 1 0 2 1 17.67 6232 201 + 6233 41 2.511000 -33.811000 -1.908000 195 " " I H 2 "ILE " "HG13" 1 0 2 1 18.83 6233 201 + 6234 41 1.567000 -35.256000 -2.040000 195 " " I H 2 "ILE " "HG12" 1 0 2 1 18.83 6234 201 + 6235 41 0.673000 -35.940000 0.645000 195 " " I H 2 "ILE " "HG21" 1 0 2 1 16.22 6235 201 + 6236 41 -0.549000 -34.690000 0.975000 195 " " I H 2 "ILE " "HG22" 1 0 2 1 16.22 6236 201 + 6237 41 -0.516000 -35.506000 -0.606000 195 " " I H 2 "ILE " "HG23" 1 0 2 1 16.22 6237 201 + 6238 41 3.883000 -35.788000 -1.419000 195 " " I H 2 "ILE " "HD11" 1 0 2 1 22.53 6238 201 + 6239 41 3.747000 -34.766000 0.031000 195 " " I H 2 "ILE " "HD12" 1 0 2 1 22.53 6239 201 + 6240 41 2.776000 -36.252000 -0.105000 195 " " I H 2 "ILE " "HD13" 1 0 2 1 22.53 6240 201 + 6241 25 -2.065000 -32.558000 -0.285000 196 " " C H 2 "CYS " " N " 7 0 2 1 19.9 6241 202 + 6242 3 -3.118000 -32.212000 0.652000 196 " " C H 2 "CYS " " CA " 6 0 2 1 19.79 6242 202 + 6243 2 -3.410000 -33.437000 1.497000 196 " " C H 2 "CYS " " C " 6 0 2 1 21.55 6243 202 + 6244 15 -3.564000 -34.547000 0.971000 196 " " C H 2 "CYS " " O " 8 0 2 1 23.95 6244 202 + 6245 3 -4.377000 -31.691000 -0.055000 196 " " C H 2 "CYS " " CB " 6 0 2 1 24.41 6245 202 + 6246 49 -5.227000 -32.918000 -1.071000 196 " " C H 2 "CYS " " SG " 16 0 2 1 25.26 6246 202 + 6247 43 -2.299000 -32.960000 -1.182000 196 " " C H 2 "CYS " " H " 1 0 2 1 19.9 6247 202 + 6248 41 -2.745000 -31.426000 1.309000 196 " " C H 2 "CYS " " HA " 1 0 2 1 19.79 6248 202 + 6249 41 -4.115000 -30.831000 -0.671000 196 " " C H 2 "CYS " " HB3" 1 0 2 1 24.41 6249 202 + 6250 41 -5.070000 -31.294000 0.687000 196 " " C H 2 "CYS " " HB2" 1 0 2 1 24.41 6250 202 + 6251 25 -3.466000 -33.231000 2.809000 197 " " N H 2 "ASN " " N " 7 0 2 1 19.94 6251 203 + 6252 3 -3.772000 -34.289000 3.769000 197 " " N H 2 "ASN " " CA " 6 0 2 1 18.88 6252 203 + 6253 2 -5.181000 -34.056000 4.259000 197 " " N H 2 "ASN " " C " 6 0 2 1 20.12 6253 203 + 6254 15 -5.456000 -33.056000 4.927000 197 " " N H 2 "ASN " " O " 8 0 2 1 21.18 6254 203 + 6255 3 -2.794000 -34.245000 4.953000 197 " " N H 2 "ASN " " CB " 6 0 2 1 20.22 6255 203 + 6256 2 -1.384000 -33.849000 4.538000 197 " " N H 2 "ASN " " CG " 6 0 2 1 21.82 6256 203 + 6257 15 -0.905000 -32.750000 4.867000 197 " " N H 2 "ASN " " OD1" 8 0 2 1 23.3 6257 203 + 6258 25 -0.717000 -34.730000 3.783000 197 " " N H 2 "ASN " " ND2" 7 0 2 1 22.45 6258 203 + 6259 43 -3.293000 -32.309000 3.183000 197 " " N H 2 "ASN " " H " 1 0 2 1 19.94 6259 203 + 6260 41 -3.710000 -35.260000 3.277000 197 " " N H 2 "ASN " " HA " 1 0 2 1 18.88 6260 203 + 6261 41 -2.768000 -35.221000 5.438000 197 " " N H 2 "ASN " " HB3" 1 0 2 1 20.22 6261 203 + 6262 41 -3.162000 -33.543000 5.701000 197 " " N H 2 "ASN " " HB2" 1 0 2 1 20.22 6262 203 + 6263 43 0.223000 -34.523000 3.477000 197 " " N H 2 "ASN " "HD22" 1 0 2 1 22.45 6263 203 + 6264 43 -1.153000 -35.602000 3.520000 197 " " N H 2 "ASN " "HD21" 1 0 2 1 22.45 6264 203 + 6265 25 -6.086000 -34.960000 3.886000 198 " " V H 2 "VAL " " N " 7 0 2 1 18.09 6265 204 + 6266 3 -7.502000 -34.804000 4.172000 198 " " V H 2 "VAL " " CA " 6 0 2 1 21.15 6266 204 + 6267 2 -7.942000 -35.813000 5.245000 198 " " V H 2 "VAL " " C " 6 0 2 1 23.81 6267 204 + 6268 15 -7.658000 -37.010000 5.108000 198 " " V H 2 "VAL " " O " 8 0 2 1 22.05 6268 204 + 6269 3 -8.351000 -34.974000 2.884000 198 " " V H 2 "VAL " " CB " 6 0 2 1 23.03 6269 204 + 6270 3 -9.862000 -34.809000 3.187000 198 " " V H 2 "VAL " " CG1" 6 0 2 1 23.85 6270 204 + 6271 3 -7.909000 -33.966000 1.806000 198 " " V H 2 "VAL " " CG2" 6 0 2 1 23.29 6271 204 + 6272 43 -5.796000 -35.788000 3.386000 198 " " V H 2 "VAL " " H " 1 0 2 1 18.09 6272 204 + 6273 41 -7.665000 -33.798000 4.560000 198 " " V H 2 "VAL " " HA " 1 0 2 1 21.15 6273 204 + 6274 41 -8.188000 -35.980000 2.498000 198 " " V H 2 "VAL " " HB " 1 0 2 1 23.03 6274 204 + 6275 41 -10.433000 -34.933000 2.267000 198 " " V H 2 "VAL " "HG11" 1 0 2 1 23.85 6275 204 + 6276 41 -10.172000 -35.562000 3.911000 198 " " V H 2 "VAL " "HG12" 1 0 2 1 23.85 6276 204 + 6277 41 -10.045000 -33.815000 3.596000 198 " " V H 2 "VAL " "HG13" 1 0 2 1 23.85 6277 204 + 6278 41 -8.516000 -34.101000 0.911000 198 " " V H 2 "VAL " "HG21" 1 0 2 1 23.29 6278 204 + 6279 41 -8.038000 -32.951000 2.182000 198 " " V H 2 "VAL " "HG22" 1 0 2 1 23.29 6279 204 + 6280 41 -6.860000 -34.132000 1.561000 198 " " V H 2 "VAL " "HG23" 1 0 2 1 23.29 6280 204 + 6281 25 -8.603000 -35.319000 6.303000 199 " " N H 2 "ASN " " N " 7 0 2 1 22.65 6281 205 + 6282 3 -9.127000 -36.169000 7.397000 199 " " N H 2 "ASN " " CA " 6 0 2 1 21.76 6282 205 + 6283 2 -10.626000 -36.007000 7.521000 199 " " N H 2 "ASN " " C " 6 0 2 1 22.48 6283 205 + 6284 15 -11.132000 -34.884000 7.563000 199 " " N H 2 "ASN " " O " 8 0 2 1 23.2 6284 205 + 6285 3 -8.514000 -35.788000 8.754000 199 " " N H 2 "ASN " " CB " 6 0 2 1 24.34 6285 205 + 6286 2 -7.093000 -36.309000 8.933000 199 " " N H 2 "ASN " " CG " 6 0 2 1 29.11 6286 205 + 6287 15 -6.712000 -36.599000 10.173000 199 " " N H 2 "ASN " " OD1" 8 0 2 1 30.33 6287 205 + 6288 25 -6.351000 -36.425000 7.976000 199 " " N H 2 "ASN " " ND2" 7 0 2 1 33.89 6288 205 + 6289 43 -8.763000 -34.325000 6.379000 199 " " N H 2 "ASN " " H " 1 0 2 1 22.65 6289 205 + 6290 41 -8.897000 -37.212000 7.181000 199 " " N H 2 "ASN " " HA " 1 0 2 1 21.76 6290 205 + 6291 41 -9.144000 -36.172000 9.556000 199 " " N H 2 "ASN " " HB3" 1 0 2 1 24.34 6291 205 + 6292 41 -8.518000 -34.703000 8.861000 199 " " N H 2 "ASN " " HB2" 1 0 2 1 24.34 6292 205 + 6293 43 -5.411000 -36.771000 8.105000 199 " " N H 2 "ASN " "HD22" 1 0 2 1 33.89 6293 205 + 6294 43 -6.675000 -36.175000 7.053000 199 " " N H 2 "ASN " "HD21" 1 0 2 1 33.89 6294 205 + 6295 25 -11.339000 -37.120000 7.582000 200 " " H H 2 "HIS " " N " 7 0 2 1 23.05 6295 206 + 6296 3 -12.752000 -37.083000 7.930000 200 " " H H 2 "HIS " " CA " 6 0 2 1 19.68 6296 206 + 6297 2 -12.949000 -38.156000 8.991000 200 " " H H 2 "HIS " " C " 6 0 2 1 23.93 6297 206 + 6298 15 -13.146000 -39.337000 8.682000 200 " " H H 2 "HIS " " O " 8 0 2 1 23.06 6298 206 + 6299 3 -13.643000 -37.295000 6.682000 200 " " H H 2 "HIS " " CB " 6 0 2 1 17.5 6299 206 + 6300 2 -15.118000 -37.282000 6.969000 200 " " H H 2 "HIS " " CG " 6 0 2 1 18.32 6300 206 + 6301 25 -16.035000 -38.278000 6.971000 200 " " H H 2 "HIS " " ND1" 7 0 2 1 20.14 6301 206 + 6302 2 -15.808000 -36.132000 7.301000 200 " " H H 2 "HIS " " CD2" 6 0 2 1 18.1 6302 206 + 6303 2 -17.245000 -37.720000 7.309000 200 " " H H 2 "HIS " " CE1" 6 0 2 1 16.63 6303 206 + 6304 25 -17.082000 -36.422000 7.500000 200 " " H H 2 "HIS " " NE2" 7 0 2 1 25.34 6304 206 + 6305 43 -10.904000 -38.010000 7.386000 200 " " H H 2 "HIS " " H " 1 0 2 1 23.05 6305 206 + 6306 41 -12.982000 -36.111000 8.366000 200 " " H H 2 "HIS " " HA " 1 0 2 1 19.68 6306 206 + 6307 41 -13.376000 -38.237000 6.204000 200 " " H H 2 "HIS " " HB3" 1 0 2 1 17.5 6307 206 + 6308 41 -13.413000 -36.531000 5.940000 200 " " H H 2 "HIS " " HB2" 1 0 2 1 17.5 6308 206 + 6309 41 -15.321000 -35.249000 7.357000 200 " " H H 2 "HIS " " HD2" 1 0 2 1 18.1 6309 206 + 6310 41 -18.069000 -38.301000 7.374000 200 " " H H 2 "HIS " " HE1" 1 0 2 1 16.63 6310 206 + 6311 43 -17.778000 -35.641000 7.770000 200 " " H H 2 "HIS " " HE2" 1 0 2 1 25.34 6311 206 + 6312 25 -12.869000 -37.741000 10.253000 201 " " K H 2 "LYS " " N " 7 0 0 1 20.08 6312 207 + 6313 3 -12.925000 -38.676000 11.373000 201 " " K H 2 "LYS " " CA " 6 0 0 1 23.23 6313 207 + 6314 2 -14.183000 -39.556000 11.445000 201 " " K H 2 "LYS " " C " 6 0 0 1 20.65 6314 207 + 6315 15 -14.063000 -40.760000 11.692000 201 " " K H 2 "LYS " " O " 8 0 0 1 20.17 6315 207 + 6316 3 -12.661000 -37.947000 12.708000 201 " " K H 2 "LYS " " CB " 6 0 0 1 24.97 6316 207 + 6317 3 -12.614000 -38.858000 13.927000 201 " " K H 2 "LYS " " CG " 6 0 0 1 30.13 6317 207 + 6318 3 -11.455000 -39.859000 13.847000 201 " " K H 2 "LYS " " CD " 6 0 0 1 35.19 6318 207 + 6319 3 -11.512000 -40.852000 14.998000 201 " " K H 2 "LYS " " CE " 6 0 0 1 41.45 6319 207 + 6320 32 -11.279000 -40.171000 16.293000 201 " " K H 2 "LYS " " NZ " 7 1 0 1 43.44 6320 207 + 6321 43 -12.767000 -36.757000 10.455000 201 " " K H 2 "LYS " " H " 1 0 0 1 20.08 6321 207 + 6322 41 -12.088000 -39.360000 11.234000 201 " " K H 2 "LYS " " HA " 1 0 0 1 23.23 6322 207 + 6323 41 -13.423000 -37.182000 12.858000 201 " " K H 2 "LYS " " HB3" 1 0 0 1 24.97 6323 207 + 6324 41 -11.726000 -37.391000 12.637000 201 " " K H 2 "LYS " " HB2" 1 0 0 1 24.97 6324 207 + 6325 41 -13.556000 -39.400000 14.011000 201 " " K H 2 "LYS " " HG3" 1 0 0 1 30.13 6325 207 + 6326 41 -12.509000 -38.253000 14.828000 201 " " K H 2 "LYS " " HG2" 1 0 0 1 30.13 6326 207 + 6327 41 -10.508000 -39.321000 13.879000 201 " " K H 2 "LYS " " HD3" 1 0 0 1 35.19 6327 207 + 6328 41 -11.505000 -40.397000 12.901000 201 " " K H 2 "LYS " " HD2" 1 0 0 1 35.19 6328 207 + 6329 41 -10.754000 -41.622000 14.851000 201 " " K H 2 "LYS " " HE3" 1 0 0 1 41.45 6329 207 + 6330 41 -12.489000 -41.335000 15.013000 201 " " K H 2 "LYS " " HE2" 1 0 0 1 41.45 6330 207 + 6331 44 -12.048000 -39.546000 16.489000 201 " " K H 2 "LYS " " HZ1" 1 0 0 1 43.44 6331 207 + 6332 44 -11.210000 -40.860000 17.028000 201 " " K H 2 "LYS " " HZ2" 1 0 0 1 43.44 6332 207 + 6333 44 -10.420000 -39.642000 16.246000 201 " " K H 2 "LYS " " HZ3" 1 0 0 1 43.44 6333 207 + 6334 25 -15.395000 -38.985000 11.227000 202 " " P H 2 "PRO " " N " 7 0 0 1 22.31 6334 208 + 6335 3 -16.598000 -39.838000 11.361000 202 " " P H 2 "PRO " " CA " 6 0 0 1 22.35 6335 208 + 6336 2 -16.620000 -41.069000 10.444000 202 " " P H 2 "PRO " " C " 6 0 0 1 20.5 6336 208 + 6337 15 -17.230000 -42.092000 10.798000 202 " " P H 2 "PRO " " O " 8 0 0 1 18.73 6337 208 + 6338 3 -17.750000 -38.891000 11.007000 202 " " P H 2 "PRO " " CB " 6 0 0 1 22.5 6338 208 + 6339 3 -17.188000 -37.489000 11.259000 202 " " P H 2 "PRO " " CG " 6 0 0 1 22.32 6339 208 + 6340 3 -15.741000 -37.593000 10.874000 202 " " P H 2 "PRO " " CD " 6 0 0 1 23.64 6340 208 + 6341 41 -16.700000 -40.158000 12.398000 202 " " P H 2 "PRO " " HA " 1 0 0 1 22.35 6341 208 + 6342 41 -18.586000 -39.072000 11.682000 202 " " P H 2 "PRO " " HB3" 1 0 0 1 22.5 6342 208 + 6343 41 -17.993000 -38.998000 9.950000 202 " " P H 2 "PRO " " HB2" 1 0 0 1 22.5 6343 208 + 6344 41 -17.263000 -37.256000 12.321000 202 " " P H 2 "PRO " " HG3" 1 0 0 1 22.32 6344 208 + 6345 41 -17.686000 -36.777000 10.601000 202 " " P H 2 "PRO " " HG2" 1 0 0 1 22.32 6345 208 + 6346 41 -15.645000 -37.461000 9.796000 202 " " P H 2 "PRO " " HD2" 1 0 0 1 23.64 6346 208 + 6347 41 -15.155000 -36.910000 11.489000 202 " " P H 2 "PRO " " HD3" 1 0 0 1 23.64 6347 208 + 6348 25 -15.962000 -40.977000 9.289000 203 " " S H 2 "SER " " N " 7 0 0 1 18.54 6348 209 + 6349 3 -15.882000 -42.110000 8.353000 203 " " S H 2 "SER " " CA " 6 0 0 1 21.27 6349 209 + 6350 2 -14.529000 -42.833000 8.405000 203 " " S H 2 "SER " " C " 6 0 0 1 18.35 6350 209 + 6351 15 -14.288000 -43.756000 7.617000 203 " " S H 2 "SER " " O " 8 0 0 1 19.37 6351 209 + 6352 3 -16.120000 -41.629000 6.919000 203 " " S H 2 "SER " " CB " 6 0 0 1 17.67 6352 209 + 6353 16 -15.061000 -40.789000 6.492000 203 " " S H 2 "SER " " OG " 8 0 0 1 20.41 6353 209 + 6354 43 -15.502000 -40.114000 9.037000 203 " " S H 2 "SER " " H " 1 0 0 1 18.54 6354 209 + 6355 41 -16.664000 -42.825000 8.610000 203 " " S H 2 "SER " " HA " 1 0 0 1 21.27 6355 209 + 6356 41 -17.060000 -41.080000 6.872000 203 " " S H 2 "SER " " HB3" 1 0 0 1 17.67 6356 209 + 6357 41 -16.191000 -42.490000 6.254000 203 " " S H 2 "SER " " HB2" 1 0 0 1 17.67 6357 209 + 6358 42 -15.309000 -39.870000 6.621000 203 " " S H 2 "SER " " HG " 1 0 0 1 20.41 6358 209 + 6359 25 -13.652000 -42.392000 9.307000 204 " " N H 2 "ASN " " N " 7 0 0 1 19.76 6359 210 + 6360 3 -12.286000 -42.916000 9.416000 204 " " N H 2 "ASN " " CA " 6 0 0 1 19.75 6360 210 + 6361 2 -11.542000 -42.810000 8.091000 204 " " N H 2 "ASN " " C " 6 0 0 1 25.3 6361 210 + 6362 15 -10.873000 -43.739000 7.662000 204 " " N H 2 "ASN " " O " 8 0 0 1 24.43 6362 210 + 6363 3 -12.275000 -44.382000 9.910000 204 " " N H 2 "ASN " " CB " 6 0 0 1 24.23 6363 210 + 6364 2 -12.708000 -44.520000 11.352000 204 " " N H 2 "ASN " " CG " 6 0 0 1 28.62 6364 210 + 6365 15 -11.782000 -44.276000 12.278000 204 " " N H 2 "ASN " " OD1" 8 0 0 1 25.58 6365 210 + 6366 25 -13.870000 -44.833000 11.635000 204 " " N H 2 "ASN " " ND2" 7 0 0 1 26.22 6366 210 + 6367 43 -13.917000 -41.665000 9.956000 204 " " N H 2 "ASN " " H " 1 0 0 1 19.76 6367 210 + 6368 41 -11.753000 -42.311000 10.149000 204 " " N H 2 "ASN " " HA " 1 0 0 1 19.75 6368 210 + 6369 41 -11.274000 -44.797000 9.791000 204 " " N H 2 "ASN " " HB3" 1 0 0 1 24.23 6369 210 + 6370 41 -12.928000 -44.982000 9.277000 204 " " N H 2 "ASN " " HB2" 1 0 0 1 24.23 6370 210 + 6371 43 -14.148000 -44.922000 12.602000 204 " " N H 2 "ASN " "HD22" 1 0 0 1 26.22 6371 210 + 6372 43 -14.542000 -45.000000 10.899000 204 " " N H 2 "ASN " "HD21" 1 0 0 1 26.22 6372 210 + 6373 25 -11.704000 -41.674000 7.429000 205 " " T H 2 "THR " " N " 7 0 2 1 21.93 6373 211 + 6374 3 -10.997000 -41.386000 6.201000 205 " " T H 2 "THR " " CA " 6 0 2 1 23.47 6374 211 + 6375 2 -9.763000 -40.566000 6.544000 205 " " T H 2 "THR " " C " 6 0 2 1 23.91 6375 211 + 6376 15 -9.854000 -39.540000 7.229000 205 " " T H 2 "THR " " O " 8 0 2 1 25.76 6376 211 + 6377 3 -11.904000 -40.616000 5.201000 205 " " T H 2 "THR " " CB " 6 0 2 1 26.33 6377 211 + 6378 16 -13.042000 -41.424000 4.902000 205 " " T H 2 "THR " " OG1" 8 0 2 1 23.72 6378 211 + 6379 3 -11.158000 -40.302000 3.892000 205 " " T H 2 "THR " " CG2" 6 0 2 1 26.7 6379 211 + 6380 43 -12.340000 -40.972000 7.779000 205 " " T H 2 "THR " " H " 1 0 2 1 21.93 6380 211 + 6381 41 -10.683000 -42.325000 5.744000 205 " " T H 2 "THR " " HA " 1 0 2 1 23.47 6381 211 + 6382 41 -12.235000 -39.684000 5.659000 205 " " T H 2 "THR " " HB " 1 0 2 1 26.33 6382 211 + 6383 42 -13.528000 -41.605000 5.710000 205 " " T H 2 "THR " " HG1" 1 0 2 1 23.72 6383 211 + 6384 41 -11.821000 -39.763000 3.215000 205 " " T H 2 "THR " "HG21" 1 0 2 1 26.7 6384 211 + 6385 41 -10.284000 -39.687000 4.109000 205 " " T H 2 "THR " "HG22" 1 0 2 1 26.7 6385 211 + 6386 41 -10.839000 -41.233000 3.423000 205 " " T H 2 "THR " "HG23" 1 0 2 1 26.7 6386 211 + 6387 25 -8.607000 -41.055000 6.102000 206 " " K H 2 "LYS " " N " 7 0 2 1 22.12 6387 212 + 6388 3 -7.383000 -40.254000 6.057000 206 " " K H 2 "LYS " " CA " 6 0 2 1 23.5 6388 212 + 6389 2 -6.740000 -40.492000 4.693000 206 " " K H 2 "LYS " " C " 6 0 2 1 27.9 6389 212 + 6390 15 -6.235000 -41.586000 4.416000 206 " " K H 2 "LYS " " O " 8 0 2 1 23.78 6390 212 + 6391 3 -6.411000 -40.637000 7.184000 206 " " K H 2 "LYS " " CB " 6 0 2 1 25.16 6391 212 + 6392 3 -6.916000 -40.324000 8.578000 206 " " K H 2 "LYS " " CG " 6 0 2 1 26.07 6392 212 + 6393 3 -5.827000 -40.462000 9.654000 206 " " K H 2 "LYS " " CD " 6 0 2 1 26.66 6393 212 + 6394 3 -6.409000 -40.139000 11.037000 206 " " K H 2 "LYS " " CE " 6 0 2 1 28.61 6394 212 + 6395 32 -5.406000 -40.364000 12.146000 206 " " K H 2 "LYS " " NZ " 7 1 2 1 35.64 6395 212 + 6396 43 -8.553000 -42.011000 5.782000 206 " " K H 2 "LYS " " H " 1 0 2 1 22.12 6396 212 + 6397 41 -7.642000 -39.199000 6.151000 206 " " K H 2 "LYS " " HA " 1 0 2 1 23.5 6397 212 + 6398 41 -5.457000 -40.135000 7.024000 206 " " K H 2 "LYS " " HB3" 1 0 2 1 25.16 6398 212 + 6399 41 -6.178000 -41.700000 7.114000 206 " " K H 2 "LYS " " HB2" 1 0 2 1 25.16 6399 212 + 6400 41 -7.749000 -40.985000 8.818000 206 " " K H 2 "LYS " " HG3" 1 0 2 1 26.07 6400 212 + 6401 41 -7.319000 -39.311000 8.598000 206 " " K H 2 "LYS " " HG2" 1 0 2 1 26.07 6401 212 + 6402 41 -5.010000 -39.774000 9.434000 206 " " K H 2 "LYS " " HD3" 1 0 2 1 26.66 6402 212 + 6403 41 -5.441000 -41.481000 9.652000 206 " " K H 2 "LYS " " HD2" 1 0 2 1 26.66 6403 212 + 6404 41 -7.289000 -40.757000 11.213000 206 " " K H 2 "LYS " " HE3" 1 0 2 1 28.61 6404 212 + 6405 41 -6.744000 -39.102000 11.056000 206 " " K H 2 "LYS " " HE2" 1 0 2 1 28.61 6405 212 + 6406 44 -5.888000 -40.406000 13.033000 206 " " K H 2 "LYS " " HZ1" 1 0 2 1 35.64 6406 212 + 6407 44 -4.917000 -41.234000 11.987000 206 " " K H 2 "LYS " " HZ2" 1 0 2 1 35.64 6407 212 + 6408 44 -4.742000 -39.603000 12.160000 206 " " K H 2 "LYS " " HZ3" 1 0 2 1 35.64 6408 212 + 6409 25 -6.780000 -39.470000 3.843000 207 " " V H 2 "VAL " " N " 7 0 2 1 25.04 6409 213 + 6410 3 -6.355000 -39.576000 2.452000 207 " " V H 2 "VAL " " CA " 6 0 2 1 28.07 6410 213 + 6411 2 -5.314000 -38.487000 2.184000 207 " " V H 2 "VAL " " C " 6 0 2 1 27.72 6411 213 + 6412 15 -5.361000 -37.421000 2.784000 207 " " V H 2 "VAL " " O " 8 0 2 1 24.68 6412 213 + 6413 3 -7.569000 -39.391000 1.499000 207 " " V H 2 "VAL " " CB " 6 0 2 1 27.57 6413 213 + 6414 3 -7.132000 -38.979000 0.094000 207 " " V H 2 "VAL " " CG1" 6 0 2 1 37.49 6414 213 + 6415 3 -8.389000 -40.664000 1.437000 207 " " V H 2 "VAL " " CG2" 6 0 2 1 34.65 6415 213 + 6416 43 -7.116000 -38.569000 4.152000 207 " " V H 2 "VAL " " H " 1 0 2 1 25.04 6416 213 + 6417 41 -5.907000 -40.555000 2.283000 207 " " V H 2 "VAL " " HA " 1 0 2 1 28.07 6417 213 + 6418 41 -8.200000 -38.600000 1.904000 207 " " V H 2 "VAL " " HB " 1 0 2 1 27.57 6418 213 + 6419 41 -8.011000 -38.860000 -0.540000 207 " " V H 2 "VAL " "HG11" 1 0 2 1 37.49 6419 213 + 6420 41 -6.590000 -38.035000 0.144000 207 " " V H 2 "VAL " "HG12" 1 0 2 1 37.49 6420 213 + 6421 41 -6.483000 -39.748000 -0.325000 207 " " V H 2 "VAL " "HG13" 1 0 2 1 37.49 6421 213 + 6422 41 -9.236000 -40.519000 0.766000 207 " " V H 2 "VAL " "HG21" 1 0 2 1 34.65 6422 213 + 6423 41 -7.768000 -41.479000 1.067000 207 " " V H 2 "VAL " "HG22" 1 0 2 1 34.65 6423 213 + 6424 41 -8.754000 -40.910000 2.434000 207 " " V H 2 "VAL " "HG23" 1 0 2 1 34.65 6424 213 + 6425 25 -4.375000 -38.774000 1.288000 208 " " D H 2 "ASP " " N " 7 0 2 1 25.62 6425 214 + 6426 3 -3.381000 -37.784000 0.874000 208 " " D H 2 "ASP " " CA " 6 0 2 1 24.55 6426 214 + 6427 2 -3.310000 -37.791000 -0.640000 208 " " D H 2 "ASP " " C " 6 0 2 1 28.08 6427 214 + 6428 15 -3.368000 -38.857000 -1.264000 208 " " D H 2 "ASP " " O " 8 0 2 1 27.35 6428 214 + 6429 3 -2.026000 -38.102000 1.501000 208 " " D H 2 "ASP " " CB " 6 0 2 1 28.68 6429 214 + 6430 2 -2.105000 -38.191000 3.020000 208 " " D H 2 "ASP " " CG " 6 0 2 1 32.42 6430 214 + 6431 15 -1.880000 -37.174000 3.685000 208 " " D H 2 "ASP " " OD1" 8 0 2 1 27.91 6431 214 + 6432 18 -2.444000 -39.268000 3.553000 208 " " D H 2 "ASP " " OD2" 8 -1 2 1 34.46 6432 214 + 6433 43 -4.336000 -39.695000 0.875000 208 " " D H 2 "ASP " " H " 1 0 2 1 25.62 6433 214 + 6434 41 -3.703000 -36.798000 1.209000 208 " " D H 2 "ASP " " HA " 1 0 2 1 24.55 6434 214 + 6435 41 -1.307000 -37.333000 1.220000 208 " " D H 2 "ASP " " HB3" 1 0 2 1 28.68 6435 214 + 6436 41 -1.654000 -39.045000 1.101000 208 " " D H 2 "ASP " " HB2" 1 0 2 1 28.68 6436 214 + 6437 25 -3.226000 -36.600000 -1.231000 209 " " K H 2 "LYS " " N " 7 0 2 1 20.68 6437 215 + 6438 3 -3.163000 -36.479000 -2.680000 209 " " K H 2 "LYS " " CA " 6 0 2 1 22.9 6438 215 + 6439 2 -2.041000 -35.523000 -3.074000 209 " " K H 2 "LYS " " C " 6 0 2 1 19.97 6439 215 + 6440 15 -2.057000 -34.373000 -2.667000 209 " " K H 2 "LYS " " O " 8 0 2 1 20.11 6440 215 + 6441 3 -4.502000 -35.940000 -3.198000 209 " " K H 2 "LYS " " CB " 6 0 2 1 26.29 6441 215 + 6442 3 -4.573000 -35.708000 -4.713000 209 " " K H 2 "LYS " " CG " 6 0 2 1 32.34 6442 215 + 6443 3 -4.816000 -36.992000 -5.497000 209 " " K H 2 "LYS " " CD " 6 0 2 1 39.53 6443 215 + 6444 3 -6.053000 -37.730000 -4.983000 209 " " K H 2 "LYS " " CE " 6 0 2 1 41.2 6444 215 + 6445 32 -6.347000 -38.946000 -5.775000 209 " " K H 2 "LYS " " NZ " 7 1 2 1 48.8 6445 215 + 6446 43 -3.205000 -35.759000 -0.672000 209 " " K H 2 "LYS " " H " 1 0 2 1 20.68 6446 215 + 6447 41 -2.974000 -37.459000 -3.117000 209 " " K H 2 "LYS " " HA " 1 0 2 1 22.9 6447 215 + 6448 41 -4.741000 -35.011000 -2.680000 209 " " K H 2 "LYS " " HB3" 1 0 2 1 26.29 6448 215 + 6449 41 -5.303000 -36.617000 -2.899000 209 " " K H 2 "LYS " " HB2" 1 0 2 1 26.29 6449 215 + 6450 41 -3.646000 -35.246000 -5.053000 209 " " K H 2 "LYS " " HG3" 1 0 2 1 32.34 6450 215 + 6451 41 -5.366000 -34.994000 -4.933000 209 " " K H 2 "LYS " " HG2" 1 0 2 1 32.34 6451 215 + 6452 41 -3.944000 -37.641000 -5.410000 209 " " K H 2 "LYS " " HD3" 1 0 2 1 39.53 6452 215 + 6453 41 -4.948000 -36.753000 -6.552000 209 " " K H 2 "LYS " " HD2" 1 0 2 1 39.53 6453 215 + 6454 41 -6.913000 -37.061000 -5.013000 209 " " K H 2 "LYS " " HE3" 1 0 2 1 41.2 6454 215 + 6455 41 -5.903000 -38.005000 -3.939000 209 " " K H 2 "LYS " " HE2" 1 0 2 1 41.2 6455 215 + 6456 44 -6.921000 -38.701000 -6.569000 209 " " K H 2 "LYS " " HZ1" 1 0 2 1 48.8 6456 215 + 6457 44 -5.482000 -39.355000 -6.099000 209 " " K H 2 "LYS " " HZ2" 1 0 2 1 48.8 6457 215 + 6458 44 -6.839000 -39.613000 -5.198000 209 " " K H 2 "LYS " " HZ3" 1 0 2 1 48.8 6458 215 + 6459 25 -1.094000 -36.008000 -3.869000 210 " " K H 2 "LYS " " N " 7 0 2 1 19.67 6459 216 + 6460 3 -0.050000 -35.166000 -4.454000 210 " " K H 2 "LYS " " CA " 6 0 2 1 20.5 6460 216 + 6461 2 -0.659000 -34.418000 -5.634000 210 " " K H 2 "LYS " " C " 6 0 2 1 21.38 6461 216 + 6462 15 -1.244000 -35.028000 -6.535000 210 " " K H 2 "LYS " " O " 8 0 2 1 26.78 6462 216 + 6463 3 1.147000 -36.021000 -4.903000 210 " " K H 2 "LYS " " CB " 6 0 2 1 22.61 6463 216 + 6464 3 2.233000 -35.244000 -5.635000 210 " " K H 2 "LYS " " CG " 6 0 2 1 23.24 6464 216 + 6465 3 3.509000 -36.084000 -5.867000 210 " " K H 2 "LYS " " CD " 6 0 2 1 26.98 6465 216 + 6466 3 3.240000 -37.339000 -6.701000 210 " " K H 2 "LYS " " CE " 6 0 2 1 33.47 6466 216 + 6467 32 4.450000 -38.225000 -6.873000 210 " " K H 2 "LYS " " NZ " 7 1 2 1 34.55 6467 216 + 6468 43 -1.076000 -36.993000 -4.091000 210 " " K H 2 "LYS " " H " 1 0 2 1 19.67 6468 216 + 6469 41 0.286000 -34.445000 -3.709000 210 " " K H 2 "LYS " " HA " 1 0 2 1 20.5 6469 216 + 6470 41 0.793000 -36.833000 -5.539000 210 " " K H 2 "LYS " " HB3" 1 0 2 1 22.61 6470 216 + 6471 41 1.581000 -36.518000 -4.036000 210 " " K H 2 "LYS " " HB2" 1 0 2 1 22.61 6471 216 + 6472 41 2.486000 -34.350000 -5.064000 210 " " K H 2 "LYS " " HG3" 1 0 2 1 23.24 6472 216 + 6473 41 1.847000 -34.899000 -6.594000 210 " " K H 2 "LYS " " HG2" 1 0 2 1 23.24 6473 216 + 6474 41 3.933000 -36.372000 -4.905000 210 " " K H 2 "LYS " " HD3" 1 0 2 1 26.98 6474 216 + 6475 41 4.260000 -35.472000 -6.366000 210 " " K H 2 "LYS " " HD2" 1 0 2 1 26.98 6475 216 + 6476 41 2.863000 -37.048000 -7.681000 210 " " K H 2 "LYS " " HE3" 1 0 2 1 33.47 6476 216 + 6477 41 2.434000 -37.912000 -6.242000 210 " " K H 2 "LYS " " HE2" 1 0 2 1 33.47 6477 216 + 6478 44 4.775000 -38.531000 -5.967000 210 " " K H 2 "LYS " " HZ1" 1 0 2 1 34.55 6478 216 + 6479 44 4.202000 -39.030000 -7.430000 210 " " K H 2 "LYS " " HZ2" 1 0 2 1 34.55 6479 216 + 6480 44 5.183000 -37.708000 -7.337000 210 " " K H 2 "LYS " " HZ3" 1 0 2 1 34.55 6480 216 + 6481 25 -0.526000 -33.097000 -5.624000 211 " " V H 2 "VAL " " N " 7 0 0 1 20.08 6481 217 + 6482 3 -1.148000 -32.253000 -6.654000 211 " " V H 2 "VAL " " CA " 6 0 0 1 20.42 6482 217 + 6483 2 -0.065000 -31.792000 -7.614000 211 " " V H 2 "VAL " " C " 6 0 0 1 24.58 6483 217 + 6484 15 0.798000 -30.992000 -7.251000 211 " " V H 2 "VAL " " O " 8 0 0 1 23.96 6484 217 + 6485 3 -1.915000 -31.082000 -6.024000 211 " " V H 2 "VAL " " CB " 6 0 0 1 17.68 6485 217 + 6486 3 -2.575000 -30.195000 -7.095000 211 " " V H 2 "VAL " " CG1" 6 0 0 1 19.65 6486 217 + 6487 3 -2.962000 -31.632000 -5.033000 211 " " V H 2 "VAL " " CG2" 6 0 0 1 20.38 6487 217 + 6488 43 0.013000 -32.649000 -4.897000 211 " " V H 2 "VAL " " H " 1 0 0 1 20.08 6488 217 + 6489 41 -1.858000 -32.864000 -7.211000 211 " " V H 2 "VAL " " HA " 1 0 0 1 20.42 6489 217 + 6490 41 -1.206000 -30.471000 -5.466000 211 " " V H 2 "VAL " " HB " 1 0 0 1 17.68 6490 217 + 6491 41 -3.109000 -29.377000 -6.611000 211 " " V H 2 "VAL " "HG11" 1 0 0 1 19.65 6491 217 + 6492 41 -1.808000 -29.788000 -7.754000 211 " " V H 2 "VAL " "HG12" 1 0 0 1 19.65 6492 217 + 6493 41 -3.276000 -30.791000 -7.679000 211 " " V H 2 "VAL " "HG13" 1 0 0 1 19.65 6493 217 + 6494 41 -3.509000 -30.803000 -4.584000 211 " " V H 2 "VAL " "HG21" 1 0 0 1 20.38 6494 217 + 6495 41 -3.659000 -32.281000 -5.563000 211 " " V H 2 "VAL " "HG22" 1 0 0 1 20.38 6495 217 + 6496 41 -2.459000 -32.201000 -4.251000 211 " " V H 2 "VAL " "HG23" 1 0 0 1 20.38 6496 217 + 6497 25 -0.118000 -32.326000 -8.833000 212 " " E H 2 "GLU " " N " 7 0 0 1 24.67 6497 218 + 6498 3 0.913000 -32.069000 -9.831000 212 " " E H 2 "GLU " " CA " 6 0 0 1 29.64 6498 218 + 6499 2 0.417000 -31.245000 -11.018000 212 " " E H 2 "GLU " " C " 6 0 0 1 29.34 6499 218 + 6500 15 -0.764000 -31.319000 -11.369000 212 " " E H 2 "GLU " " O " 8 0 0 1 25.61 6500 218 + 6501 3 1.485000 -33.399000 -10.323000 212 " " E H 2 "GLU " " CB " 6 0 0 1 31.5 6501 218 + 6502 3 2.206000 -34.160000 -9.239000 212 " " E H 2 "GLU " " CG " 6 0 0 1 41.93 6502 218 + 6503 2 2.795000 -35.460000 -9.723000 212 " " E H 2 "GLU " " CD " 6 0 0 1 47.61 6503 218 + 6504 15 2.024000 -36.364000 -10.123000 212 " " E H 2 "GLU " " OE1" 8 0 0 1 50.28 6504 218 + 6505 18 4.035000 -35.583000 -9.678000 212 " " E H 2 "GLU " " OE2" 8 -1 0 1 52.18 6505 218 + 6506 43 -0.888000 -32.928000 -9.088000 212 " " E H 2 "GLU " " H " 1 0 0 1 24.67 6506 218 + 6507 41 1.718000 -31.514000 -9.349000 212 " " E H 2 "GLU " " HA " 1 0 0 1 29.64 6507 218 + 6508 41 2.168000 -33.215000 -11.152000 212 " " E H 2 "GLU " " HB3" 1 0 0 1 31.5 6508 218 + 6509 41 0.679000 -34.014000 -10.723000 212 " " E H 2 "GLU " " HB2" 1 0 0 1 31.5 6509 218 + 6510 41 1.518000 -34.358000 -8.417000 212 " " E H 2 "GLU " " HG3" 1 0 0 1 41.93 6510 218 + 6511 41 2.998000 -33.536000 -8.824000 212 " " E H 2 "GLU " " HG2" 1 0 0 1 41.93 6511 218 + 6512 25 1.317000 -30.453000 -11.646000 213 " " P H 2 "PRO " " N " 7 0 0 1 29.69 6512 219 + 6513 3 0.926000 -29.840000 -12.920000 213 " " P H 2 "PRO " " CA " 6 0 0 1 32.23 6513 219 + 6514 2 0.503000 -30.957000 -13.895000 213 " " P H 2 "PRO " " C " 6 0 0 1 34.53 6514 219 + 6515 15 1.121000 -32.020000 -13.894000 213 " " P H 2 "PRO " " O " 8 0 0 1 32.75 6515 219 + 6516 3 2.216000 -29.154000 -13.388000 213 " " P H 2 "PRO " " CB " 6 0 0 1 33.16 6516 219 + 6517 3 3.007000 -28.928000 -12.134000 213 " " P H 2 "PRO " " CG " 6 0 0 1 28.54 6517 219 + 6518 3 2.698000 -30.101000 -11.257000 213 " " P H 2 "PRO " " CD " 6 0 0 1 31.29 6518 219 + 6519 41 0.124000 -29.116000 -12.779000 213 " " P H 2 "PRO " " HA " 1 0 0 1 32.23 6519 219 + 6520 41 1.971000 -28.192000 -13.839000 213 " " P H 2 "PRO " " HB3" 1 0 0 1 33.16 6520 219 + 6521 41 2.766000 -29.828000 -14.045000 213 " " P H 2 "PRO " " HB2" 1 0 0 1 33.16 6521 219 + 6522 41 2.663000 -28.014000 -11.650000 213 " " P H 2 "PRO " " HG3" 1 0 0 1 28.54 6522 219 + 6523 41 4.070000 -28.925000 -12.373000 213 " " P H 2 "PRO " " HG2" 1 0 0 1 28.54 6523 219 + 6524 41 3.364000 -30.925000 -11.511000 213 " " P H 2 "PRO " " HD2" 1 0 0 1 31.29 6524 219 + 6525 41 2.708000 -29.783000 -10.214000 213 " " P H 2 "PRO " " HD3" 1 0 0 1 31.29 6525 219 + 6526 25 -0.552000 -30.745000 -14.684000 214 " " K H 2 "LYS " " N " 7 0 0 1 40.54 6526 220 + 6527 3 -1.057000 -31.801000 -15.589000 214 " " K H 2 "LYS " " CA " 6 0 0 1 45.3 6527 220 + 6528 2 -0.427000 -31.772000 -16.988000 214 " " K H 2 "LYS " " C " 6 0 0 1 50.54 6528 220 + 6529 15 -0.211000 -30.703000 -17.568000 214 " " K H 2 "LYS " " O " 8 0 0 1 51.7 6529 220 + 6530 3 -2.579000 -31.765000 -15.687000 214 " " K H 2 "LYS " " CB " 6 0 0 1 <> 6530 220 + 6531 3 -3.156000 -32.871000 -16.575000 214 " " K H 2 "LYS " " CG " 6 0 0 1 <> 6531 220 + 6532 3 -4.688000 -32.950000 -16.578000 214 " " K H 2 "LYS " " CD " 6 0 0 1 <> 6532 220 + 6533 3 -5.401000 -31.814000 -17.323000 214 " " K H 2 "LYS " " CE " 6 0 0 1 <> 6533 220 + 6534 32 -6.867000 -31.963000 -17.335000 214 " " K H 2 "LYS " " NZ " 7 1 0 1 <> 6534 220 + 6535 43 -1.021000 -29.851000 -14.670000 214 " " K H 2 "LYS " " H " 1 0 0 1 40.54 6535 220 + 6536 41 -0.790000 -32.758000 -15.140000 214 " " K H 2 "LYS " " HA " 1 0 0 1 45.3 6536 220 + 6537 41 -0.172000 -32.707000 -17.465000 214 " " K H 2 "LYS " " HXT" 1 0 0 1 50.54 6537 220 + 6538 41 -3.011000 -31.885000 -14.693000 214 " " K H 2 "LYS " " HB2" 1 0 0 1 <> 6538 220 + 6539 41 -2.895000 -30.810000 -16.107000 214 " " K H 2 "LYS " " HB3" 1 0 0 1 <> 6539 220 + 6540 41 -2.846000 -32.708000 -17.607000 214 " " K H 2 "LYS " " HG2" 1 0 0 1 <> 6540 220 + 6541 41 -2.790000 -33.840000 -16.235000 214 " " K H 2 "LYS " " HG3" 1 0 0 1 <> 6541 220 + 6542 41 -5.004000 -33.879000 -17.053000 214 " " K H 2 "LYS " " HD2" 1 0 0 1 <> 6542 220 + 6543 41 -5.055000 -32.925000 -15.552000 214 " " K H 2 "LYS " " HD3" 1 0 0 1 <> 6543 220 + 6544 41 -5.169000 -30.863000 -16.845000 214 " " K H 2 "LYS " " HE2" 1 0 0 1 <> 6544 220 + 6545 41 -5.063000 -31.791000 -18.359000 214 " " K H 2 "LYS " " HE3" 1 0 0 1 <> 6545 220 + 6546 44 -7.213000 -31.971000 -16.386000 214 " " K H 2 "LYS " " HZ1" 1 0 0 1 <> 6546 220 + 6547 44 -7.280000 -31.191000 -17.837000 214 " " K H 2 "LYS " " HZ2" 1 0 0 1 <> 6547 220 + 6548 44 -7.114000 -32.831000 -17.790000 214 " " K H 2 "LYS " " HZ3" 1 0 0 1 <> 6548 220 + ::: + } + m_bond[6631] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 9 1 + 3 1 10 1 + 4 1 11 1 + 5 2 3 1 + 6 2 5 1 + 7 2 12 1 + 8 3 4 2 + 9 3 15 1 + 10 5 6 1 + 11 5 13 1 + 12 5 14 1 + 13 6 7 2 + 14 6 8 1 + 15 15 16 1 + 16 15 23 1 + 17 16 17 1 + 18 16 19 1 + 19 16 24 1 + 20 17 18 2 + 21 17 34 1 + 22 19 20 1 + 23 19 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6517 1 + 6599 6516 6520 1 + 6600 6516 6521 1 + 6601 6517 6518 1 + 6602 6517 6522 1 + 6603 6517 6523 1 + 6604 6518 6524 1 + 6605 6518 6525 1 + 6606 6526 6527 1 + 6607 6526 6535 1 + 6608 6527 6528 1 + 6609 6527 6530 1 + 6610 6527 6536 1 + 6611 6528 6529 2 + 6612 6528 6537 1 + 6613 6530 6531 1 + 6614 6530 6538 1 + 6615 6530 6539 1 + 6616 6531 6532 1 + 6617 6531 6540 1 + 6618 6531 6541 1 + 6619 6532 6533 1 + 6620 6532 6542 1 + 6621 6532 6543 1 + 6622 6533 6534 1 + 6623 6533 6544 1 + 6624 6533 6545 1 + 6625 6534 6546 1 + 6626 6534 6547 1 + 6627 6534 6548 1 + 6628 352 1352 1 + 6629 2022 2959 1 + 6630 3566 4722 1 + 6631 5425 6246 1 + ::: + } + m_PDB_SEQRES[2] { + s_pdb_chain_id + s_pdb_SEQRES + ::: + 1 H "GLN VAL GLN LEU GLN GLN SER GLY PRO GLU LEU VAL ARG PRO GLY VAL SER VAL LYS ILE SER CYS LYS GLY SER GLY TYR THR PHE ILE ASP GLU ALA LEU HIS TRP VAL LYS GLN SER HIS ALA GLU SER LEU GLU TRP ILE GLY VAL ILE ARG PRO TYR SER GLY GLU THR ASN TYR ASN GLN LYS PHE LYS ASP LYS ALA THR MET THR VAL ASP ILE SER SER SER THR ALA TYR LEU GLU LEU ALA ARG LEU THR SER GLU ASP SER ALA ILE TYR TYR CYS ALA ARG ASP TRP GLU ARG GLY ASP PHE PHE ASP TYR TRP GLY GLN GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS LYS VAL GLU PRO LYS " + 2 L "ASP ILE VAL MET THR GLN THR PRO LYS PHE LEU LEU VAL SER ALA GLY ASP LYS VAL THR ILE THR CYS LYS ALA SER GLN SER VAL SER ASN ASP LEU THR TRP TYR GLN GLN LYS PRO GLY GLN SER PRO LYS LEU LEU ILE TYR TYR ALA SER ASN ARG TYR THR GLY VAL PRO ASP ARG PHE THR GLY SER GLY TYR GLY THR ASP PHE THR PHE THR ILE SER THR VAL GLN ALA GLU ASP LEU ALA VAL TYR PHE CYS GLN GLN ASP TYR GLY SER PRO PRO THR PHE GLY GLY GLY THR LYS VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER PHE ASN ARG GLY GLU CYS " + ::: + } +} + diff --git a/test/PDB/BondsRestoring/3mxw_ab_b.pdb b/test/PDB/BondsRestoring/3mxw_ab_b.pdb new file mode 100644 index 0000000..f5b1e50 --- /dev/null +++ b/test/PDB/BondsRestoring/3mxw_ab_b.pdb @@ -0,0 +1,6585 @@ +SEQRES 1 H 220 GLN VAL GLN LEU GLN GLN SER GLY PRO GLU LEU VAL ARG +SEQRES 2 H 220 PRO GLY VAL SER VAL LYS ILE SER CYS LYS GLY SER GLY +SEQRES 3 H 220 TYR THR PHE ILE ASP GLU ALA LEU HIS TRP VAL LYS GLN +SEQRES 4 H 220 SER HIS ALA GLU SER LEU GLU TRP ILE GLY VAL ILE ARG +SEQRES 5 H 220 PRO TYR SER GLY GLU THR ASN TYR ASN GLN LYS PHE LYS +SEQRES 6 H 220 ASP LYS ALA THR MET THR VAL ASP ILE SER SER SER THR +SEQRES 7 H 220 ALA TYR LEU GLU LEU ALA ARG LEU THR SER GLU ASP SER +SEQRES 8 H 220 ALA ILE TYR TYR CYS ALA ARG ASP TRP GLU ARG GLY ASP +SEQRES 9 H 220 PHE PHE ASP TYR TRP GLY GLN GLY THR LEU VAL THR VAL +SEQRES 10 H 220 SER SER ALA SER THR LYS GLY PRO SER VAL PHE PRO LEU +SEQRES 11 H 220 ALA PRO SER SER LYS SER THR SER GLY GLY THR ALA ALA +SEQRES 12 H 220 LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU PRO VAL +SEQRES 13 H 220 THR VAL SER TRP ASN SER GLY ALA LEU THR SER GLY VAL +SEQRES 14 H 220 HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY LEU TYR +SEQRES 15 H 220 SER LEU SER SER VAL VAL THR VAL PRO SER SER SER LEU +SEQRES 16 H 220 GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS LYS PRO +SEQRES 17 H 220 SER ASN THR LYS VAL ASP LYS LYS VAL GLU PRO LYS +SEQRES 1 L 214 ASP ILE VAL MET THR GLN THR PRO LYS PHE LEU LEU VAL +SEQRES 2 L 214 SER ALA GLY ASP LYS VAL THR ILE THR CYS LYS ALA SER +SEQRES 3 L 214 GLN SER VAL SER ASN ASP LEU THR TRP TYR GLN GLN LYS +SEQRES 4 L 214 PRO GLY GLN SER PRO LYS LEU LEU ILE TYR TYR ALA SER +SEQRES 5 L 214 ASN ARG TYR THR GLY VAL PRO ASP ARG PHE THR GLY SER +SEQRES 6 L 214 GLY TYR GLY THR ASP PHE THR PHE THR ILE SER THR VAL +SEQRES 7 L 214 GLN ALA GLU ASP LEU ALA VAL TYR PHE CYS GLN GLN ASP +SEQRES 8 L 214 TYR GLY SER PRO PRO THR PHE GLY GLY GLY THR LYS VAL +SEQRES 9 L 214 GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE +SEQRES 10 L 214 PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA +SEQRES 11 L 214 SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU +SEQRES 12 L 214 ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER +SEQRES 13 L 214 GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS +SEQRES 14 L 214 ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SER +SEQRES 15 L 214 LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU +SEQRES 16 L 214 VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER +SEQRES 17 L 214 PHE ASN ARG GLY GLU CYS +ATOM 1 N ASP L 1 -30.402 -17.217 36.999 1.00 32.44 N +ATOM 2 CA ASP L 1 -29.057 -16.989 36.410 1.00 29.73 C +ATOM 3 C ASP L 1 -28.867 -15.542 35.999 1.00 28.06 C +ATOM 4 O ASP L 1 -29.833 -14.828 35.719 1.00 25.63 O +ATOM 5 CB ASP L 1 -28.841 -17.904 35.212 1.00 32.55 C +ATOM 6 CG ASP L 1 -29.043 -19.374 35.557 1.00 34.56 C +ATOM 7 OD1 ASP L 1 -29.521 -19.690 36.677 1.00 35.61 O +ATOM 8 OD2 ASP L 1 -28.726 -20.211 34.697 1.00 31.69 O +ATOM 9 H1 ASP L 1 -30.495 -18.188 37.261 1.00 32.44 H +ATOM 10 H2 ASP L 1 -30.515 -16.636 37.817 1.00 32.44 H +ATOM 11 H3 ASP L 1 -31.112 -16.983 36.320 1.00 32.44 H +ATOM 12 HA ASP L 1 -28.308 -17.231 37.164 1.00 29.73 H +ATOM 13 HB3 ASP L 1 -27.834 -17.758 34.822 1.00 32.55 H +ATOM 14 HB2 ASP L 1 -29.526 -17.622 34.413 1.00 32.55 H +ATOM 15 N ILE L 2 -27.613 -15.114 35.969 1.00 23.01 N +ATOM 16 CA ILE L 2 -27.286 -13.751 35.595 1.00 22.66 C +ATOM 17 C ILE L 2 -27.155 -13.672 34.078 1.00 19.90 C +ATOM 18 O ILE L 2 -26.507 -14.511 33.460 1.00 20.48 O +ATOM 19 CB ILE L 2 -26.007 -13.263 36.297 1.00 21.88 C +ATOM 20 CG1 ILE L 2 -26.151 -13.440 37.818 1.00 20.73 C +ATOM 21 CG2 ILE L 2 -25.720 -11.800 35.936 1.00 21.08 C +ATOM 22 CD1 ILE L 2 -24.954 -12.959 38.631 1.00 22.84 C +ATOM 23 H ILE L 2 -26.859 -15.742 36.210 1.00 23.01 H +ATOM 24 HA ILE L 2 -28.110 -13.106 35.900 1.00 22.66 H +ATOM 25 HB ILE L 2 -25.171 -13.874 35.956 1.00 21.88 H +ATOM 26 HG13 ILE L 2 -26.342 -14.489 38.043 1.00 20.73 H +ATOM 27 HG12 ILE L 2 -27.049 -12.924 38.158 1.00 20.73 H +ATOM 28 HG21 ILE L 2 -24.812 -11.472 36.442 1.00 21.08 H +ATOM 29 HG22 ILE L 2 -25.588 -11.711 34.858 1.00 21.08 H +ATOM 30 HG23 ILE L 2 -26.556 -11.176 36.252 1.00 21.08 H +ATOM 31 HD11 ILE L 2 -25.145 -13.123 39.692 1.00 22.84 H +ATOM 32 HD12 ILE L 2 -24.065 -13.514 38.332 1.00 22.84 H +ATOM 33 HD13 ILE L 2 -24.796 -11.896 38.451 1.00 22.84 H +ATOM 34 N VAL L 3 -27.799 -12.671 33.481 1.00 20.93 N +ATOM 35 CA VAL L 3 -27.752 -12.491 32.029 1.00 21.31 C +ATOM 36 C VAL L 3 -26.763 -11.375 31.697 1.00 22.00 C +ATOM 37 O VAL L 3 -26.814 -10.287 32.290 1.00 21.65 O +ATOM 38 CB VAL L 3 -29.175 -12.230 31.440 1.00 23.59 C +ATOM 39 CG1 VAL L 3 -29.118 -11.821 29.964 1.00 25.66 C +ATOM 40 CG2 VAL L 3 -30.049 -13.473 31.605 1.00 25.59 C +ATOM 41 H VAL L 3 -28.335 -12.015 34.032 1.00 20.93 H +ATOM 42 HA VAL L 3 -27.373 -13.414 31.590 1.00 21.31 H +ATOM 43 HB VAL L 3 -29.632 -11.415 32.002 1.00 23.59 H +ATOM 44 HG11 VAL L 3 -30.129 -11.649 29.595 1.00 25.66 H +ATOM 45 HG12 VAL L 3 -28.534 -10.906 29.862 1.00 25.66 H +ATOM 46 HG13 VAL L 3 -28.650 -12.616 29.384 1.00 25.66 H +ATOM 47 HG21 VAL L 3 -31.039 -13.280 31.191 1.00 25.59 H +ATOM 48 HG22 VAL L 3 -29.593 -14.311 31.078 1.00 25.59 H +ATOM 49 HG23 VAL L 3 -30.140 -13.716 32.664 1.00 25.59 H +ATOM 50 N MET L 4 -25.847 -11.667 30.775 1.00 19.92 N +ATOM 51 CA MET L 4 -24.879 -10.681 30.315 1.00 20.07 C +ATOM 52 C MET L 4 -25.308 -10.210 28.934 1.00 20.16 C +ATOM 53 O MET L 4 -25.366 -11.007 27.996 1.00 22.04 O +ATOM 54 CB MET L 4 -23.469 -11.279 30.270 1.00 22.01 C +ATOM 55 CG MET L 4 -23.023 -11.933 31.571 1.00 24.69 C +ATOM 56 SD MET L 4 -23.012 -10.792 32.943 1.00 26.59 S +ATOM 57 CE MET L 4 -21.780 -9.636 32.397 1.00 26.78 C +ATOM 58 H MET L 4 -25.811 -12.594 30.375 1.00 19.92 H +ATOM 59 HA MET L 4 -24.884 -9.832 30.998 1.00 20.07 H +ATOM 60 HB3 MET L 4 -22.756 -10.502 29.993 1.00 22.01 H +ATOM 61 HB2 MET L 4 -23.411 -12.008 29.461 1.00 22.01 H +ATOM 62 HG3 MET L 4 -22.026 -12.354 31.442 1.00 24.69 H +ATOM 63 HG2 MET L 4 -23.683 -12.770 31.801 1.00 24.69 H +ATOM 64 HE1 MET L 4 -21.655 -8.856 33.148 1.00 26.78 H +ATOM 65 HE2 MET L 4 -20.833 -10.155 32.252 1.00 26.78 H +ATOM 66 HE3 MET L 4 -22.095 -9.186 31.456 1.00 26.78 H +ATOM 67 N THR L 5 -25.638 -8.924 28.828 1.00 23.86 N +ATOM 68 CA THR L 5 -26.066 -8.345 27.554 1.00 24.32 C +ATOM 69 C THR L 5 -24.920 -7.548 26.963 1.00 20.99 C +ATOM 70 O THR L 5 -24.461 -6.560 27.542 1.00 22.39 O +ATOM 71 CB THR L 5 -27.306 -7.474 27.703 1.00 24.42 C +ATOM 72 OG1 THR L 5 -28.278 -8.178 28.478 1.00 28.84 O +ATOM 73 CG2 THR L 5 -27.898 -7.154 26.339 1.00 26.60 C +ATOM 74 H THR L 5 -25.596 -8.323 29.639 1.00 23.86 H +ATOM 75 HA THR L 5 -26.302 -9.161 26.871 1.00 24.32 H +ATOM 76 HB THR L 5 -27.040 -6.547 28.210 1.00 24.42 H +ATOM 77 HG1 THR L 5 -27.915 -8.375 29.345 1.00 28.84 H +ATOM 78 HG21 THR L 5 -28.784 -6.531 26.464 1.00 26.60 H +ATOM 79 HG22 THR L 5 -27.161 -6.621 25.738 1.00 26.60 H +ATOM 80 HG23 THR L 5 -28.174 -8.081 25.836 1.00 26.60 H +ATOM 81 N GLN L 6 -24.478 -7.995 25.800 1.00 19.60 N +ATOM 82 CA GLN L 6 -23.287 -7.465 25.168 1.00 22.69 C +ATOM 83 C GLN L 6 -23.678 -6.661 23.943 1.00 23.16 C +ATOM 84 O GLN L 6 -24.492 -7.115 23.130 1.00 24.03 O +ATOM 85 CB GLN L 6 -22.372 -8.628 24.782 1.00 27.53 C +ATOM 86 CG GLN L 6 -20.924 -8.258 24.671 1.00 28.44 C +ATOM 87 CD GLN L 6 -20.030 -9.429 24.319 1.00 23.10 C +ATOM 88 OE1 GLN L 6 -20.171 -10.538 24.845 1.00 22.85 O +ATOM 89 NE2 GLN L 6 -19.081 -9.176 23.441 1.00 21.45 N +ATOM 90 H GLN L 6 -24.975 -8.732 25.320 1.00 19.60 H +ATOM 91 HA GLN L 6 -22.766 -6.816 25.872 1.00 22.69 H +ATOM 92 HB3 GLN L 6 -22.709 -9.055 23.837 1.00 27.53 H +ATOM 93 HB2 GLN L 6 -22.485 -9.433 25.508 1.00 27.53 H +ATOM 94 HG3 GLN L 6 -20.590 -7.817 25.610 1.00 28.44 H +ATOM 95 HG2 GLN L 6 -20.807 -7.475 23.921 1.00 28.44 H +ATOM 96 HE22 GLN L 6 -18.446 -9.909 23.158 1.00 21.45 H +ATOM 97 HE21 GLN L 6 -18.988 -8.249 23.051 1.00 21.45 H +ATOM 98 N THR L 7 -23.093 -5.471 23.820 1.00 22.94 N +ATOM 99 CA THR L 7 -23.397 -4.535 22.722 1.00 24.76 C +ATOM 100 C THR L 7 -22.114 -3.792 22.290 1.00 24.05 C +ATOM 101 O THR L 7 -21.222 -3.549 23.117 1.00 23.90 O +ATOM 102 CB THR L 7 -24.464 -3.484 23.132 1.00 25.35 C +ATOM 103 OG1 THR L 7 -24.049 -2.804 24.322 1.00 24.93 O +ATOM 104 CG2 THR L 7 -25.838 -4.118 23.374 1.00 25.62 C +ATOM 105 H THR L 7 -22.406 -5.174 24.498 1.00 22.94 H +ATOM 106 HA THR L 7 -23.775 -5.104 21.872 1.00 24.76 H +ATOM 107 HB THR L 7 -24.556 -2.753 22.329 1.00 25.35 H +ATOM 108 HG1 THR L 7 -23.213 -2.360 24.162 1.00 24.93 H +ATOM 109 HG21 THR L 7 -26.551 -3.344 23.658 1.00 25.62 H +ATOM 110 HG22 THR L 7 -26.179 -4.608 22.462 1.00 25.62 H +ATOM 111 HG23 THR L 7 -25.763 -4.854 24.174 1.00 25.62 H +ATOM 112 N PRO L 8 -21.991 -3.475 20.989 1.00 25.71 N +ATOM 113 CA PRO L 8 -22.884 -3.908 19.901 1.00 27.40 C +ATOM 114 C PRO L 8 -22.666 -5.377 19.532 1.00 26.00 C +ATOM 115 O PRO L 8 -21.763 -6.022 20.067 1.00 24.50 O +ATOM 116 CB PRO L 8 -22.485 -2.986 18.741 1.00 26.05 C +ATOM 117 CG PRO L 8 -21.040 -2.695 19.000 1.00 26.13 C +ATOM 118 CD PRO L 8 -20.908 -2.600 20.496 1.00 26.10 C +ATOM 119 HA PRO L 8 -23.925 -3.739 20.177 1.00 27.40 H +ATOM 120 HB3 PRO L 8 -23.056 -2.060 18.804 1.00 26.05 H +ATOM 121 HB2 PRO L 8 -22.580 -3.528 17.800 1.00 26.05 H +ATOM 122 HG3 PRO L 8 -20.778 -1.736 18.552 1.00 26.13 H +ATOM 123 HG2 PRO L 8 -20.433 -3.524 18.635 1.00 26.13 H +ATOM 124 HD2 PRO L 8 -19.946 -3.013 20.799 1.00 26.10 H +ATOM 125 HD3 PRO L 8 -21.103 -1.575 20.810 1.00 26.10 H +ATOM 126 N LYS L 9 -23.481 -5.895 18.620 1.00 27.01 N +ATOM 127 CA LYS L 9 -23.340 -7.276 18.144 1.00 28.44 C +ATOM 128 C LYS L 9 -22.229 -7.381 17.092 1.00 23.88 C +ATOM 129 O LYS L 9 -21.621 -8.437 16.906 1.00 22.17 O +ATOM 130 CB LYS L 9 -24.668 -7.777 17.558 1.00 35.70 C +ATOM 131 CG LYS L 9 -25.907 -7.491 18.423 1.00 40.03 C +ATOM 132 CD LYS L 9 -26.188 -8.614 19.415 1.00 45.32 C +ATOM 133 CE LYS L 9 -27.369 -8.291 20.355 1.00 46.04 C +ATOM 134 NZ LYS L 9 -26.972 -7.697 21.679 1.00 50.38 N +ATOM 135 H LYS L 9 -24.226 -5.334 18.232 1.00 27.01 H +ATOM 136 HA LYS L 9 -23.075 -7.909 18.991 1.00 28.44 H +ATOM 137 HB3 LYS L 9 -24.598 -8.849 17.371 1.00 35.70 H +ATOM 138 HB2 LYS L 9 -24.812 -7.344 16.568 1.00 35.70 H +ATOM 139 HG3 LYS L 9 -26.775 -7.351 17.778 1.00 40.03 H +ATOM 140 HG2 LYS L 9 -25.763 -6.556 18.965 1.00 40.03 H +ATOM 141 HD3 LYS L 9 -25.294 -8.805 20.009 1.00 45.32 H +ATOM 142 HD2 LYS L 9 -26.400 -9.534 18.870 1.00 45.32 H +ATOM 143 HE3 LYS L 9 -27.952 -9.196 20.526 1.00 46.04 H +ATOM 144 HE2 LYS L 9 -28.059 -7.616 19.849 1.00 46.04 H +ATOM 145 HZ1 LYS L 9 -26.206 -7.053 21.543 1.00 50.38 H +ATOM 146 HZ2 LYS L 9 -27.759 -7.204 22.077 1.00 50.38 H +ATOM 147 HZ3 LYS L 9 -26.685 -8.434 22.307 1.00 50.38 H +ATOM 148 N PHE L 10 -21.969 -6.269 16.413 1.00 22.28 N +ATOM 149 CA PHE L 10 -21.020 -6.242 15.306 1.00 26.52 C +ATOM 150 C PHE L 10 -20.389 -4.854 15.216 1.00 23.65 C +ATOM 151 O PHE L 10 -21.060 -3.848 15.462 1.00 19.82 O +ATOM 152 CB PHE L 10 -21.754 -6.628 14.007 1.00 34.87 C +ATOM 153 CG PHE L 10 -21.231 -5.954 12.772 1.00 39.85 C +ATOM 154 CD1 PHE L 10 -20.208 -6.539 12.024 1.00 43.84 C +ATOM 155 CD2 PHE L 10 -21.775 -4.739 12.341 1.00 43.93 C +ATOM 156 CE1 PHE L 10 -19.722 -5.911 10.870 1.00 42.77 C +ATOM 157 CE2 PHE L 10 -21.297 -4.105 11.188 1.00 43.64 C +ATOM 158 CZ PHE L 10 -20.269 -4.696 10.453 1.00 41.78 C +ATOM 159 H PHE L 10 -22.435 -5.407 16.658 1.00 22.28 H +ATOM 160 HA PHE L 10 -20.235 -6.974 15.497 1.00 26.52 H +ATOM 161 HB3 PHE L 10 -22.817 -6.410 14.114 1.00 34.87 H +ATOM 162 HB2 PHE L 10 -21.709 -7.709 13.875 1.00 34.87 H +ATOM 163 HD1 PHE L 10 -19.785 -7.483 12.334 1.00 43.84 H +ATOM 164 HD2 PHE L 10 -22.575 -4.277 12.900 1.00 43.93 H +ATOM 165 HE1 PHE L 10 -18.924 -6.367 10.303 1.00 42.77 H +ATOM 166 HE2 PHE L 10 -21.724 -3.164 10.873 1.00 43.64 H +ATOM 167 HZ PHE L 10 -19.896 -4.214 9.561 1.00 41.78 H +ATOM 168 N LEU L 11 -19.100 -4.809 14.884 1.00 22.06 N +ATOM 169 CA LEU L 11 -18.399 -3.557 14.602 1.00 21.29 C +ATOM 170 C LEU L 11 -17.558 -3.720 13.354 1.00 23.04 C +ATOM 171 O LEU L 11 -16.895 -4.751 13.192 1.00 21.61 O +ATOM 172 CB LEU L 11 -17.487 -3.162 15.765 1.00 23.00 C +ATOM 173 CG LEU L 11 -18.108 -2.494 16.991 1.00 27.83 C +ATOM 174 CD1 LEU L 11 -17.100 -2.438 18.122 1.00 25.58 C +ATOM 175 CD2 LEU L 11 -18.623 -1.087 16.657 1.00 25.77 C +ATOM 176 H LEU L 11 -18.565 -5.663 14.818 1.00 22.06 H +ATOM 177 HA LEU L 11 -19.132 -2.767 14.438 1.00 21.29 H +ATOM 178 HB3 LEU L 11 -16.680 -2.534 15.387 1.00 23.00 H +ATOM 179 HB2 LEU L 11 -16.919 -4.036 16.085 1.00 23.00 H +ATOM 180 HG LEU L 11 -18.954 -3.099 17.317 1.00 27.83 H +ATOM 181 HD11 LEU L 11 -17.554 -1.960 18.990 1.00 25.58 H +ATOM 182 HD12 LEU L 11 -16.791 -3.450 18.385 1.00 25.58 H +ATOM 183 HD13 LEU L 11 -16.229 -1.864 17.805 1.00 25.58 H +ATOM 184 HD21 LEU L 11 -19.059 -0.638 17.549 1.00 25.77 H +ATOM 185 HD22 LEU L 11 -17.795 -0.470 16.308 1.00 25.77 H +ATOM 186 HD23 LEU L 11 -19.381 -1.153 15.876 1.00 25.77 H +ATOM 187 N LEU L 12 -17.597 -2.715 12.480 1.00 19.34 N +ATOM 188 CA LEU L 12 -16.703 -2.637 11.318 1.00 19.35 C +ATOM 189 C LEU L 12 -15.780 -1.445 11.537 1.00 21.97 C +ATOM 190 O LEU L 12 -16.233 -0.308 11.722 1.00 20.64 O +ATOM 191 CB LEU L 12 -17.482 -2.485 10.013 1.00 18.77 C +ATOM 192 CG LEU L 12 -16.712 -2.383 8.691 1.00 19.87 C +ATOM 193 CD1 LEU L 12 -15.994 -3.690 8.334 1.00 21.90 C +ATOM 194 CD2 LEU L 12 -17.668 -1.992 7.568 1.00 19.62 C +ATOM 195 H LEU L 12 -18.262 -1.965 12.603 1.00 19.34 H +ATOM 196 HA LEU L 12 -16.103 -3.546 11.270 1.00 19.35 H +ATOM 197 HB3 LEU L 12 -18.156 -1.632 10.099 1.00 18.77 H +ATOM 198 HB2 LEU L 12 -18.211 -3.292 9.938 1.00 18.77 H +ATOM 199 HG LEU L 12 -15.963 -1.598 8.791 1.00 19.87 H +ATOM 200 HD11 LEU L 12 -15.463 -3.567 7.390 1.00 21.90 H +ATOM 201 HD12 LEU L 12 -15.282 -3.941 9.121 1.00 21.90 H +ATOM 202 HD13 LEU L 12 -16.725 -4.492 8.237 1.00 21.90 H +ATOM 203 HD21 LEU L 12 -17.118 -1.920 6.630 1.00 19.62 H +ATOM 204 HD22 LEU L 12 -18.448 -2.748 7.474 1.00 19.62 H +ATOM 205 HD23 LEU L 12 -18.123 -1.028 7.796 1.00 19.62 H +ATOM 206 N VAL L 13 -14.482 -1.720 11.515 1.00 18.77 N +ATOM 207 CA VAL L 13 -13.487 -0.766 11.978 0.50 18.13 C +ATOM 208 C VAL L 13 -12.220 -0.855 11.116 1.00 20.01 C +ATOM 209 O VAL L 13 -11.806 -1.942 10.723 1.00 19.49 O +ATOM 210 CB VAL L 13 -13.205 -0.996 13.509 0.50 19.44 C +ATOM 211 CG1 VAL L 13 -12.636 -2.393 13.798 0.50 11.30 C +ATOM 212 CG2 VAL L 13 -12.337 0.085 14.102 0.50 22.94 C +ATOM 213 H VAL L 13 -14.161 -2.613 11.170 1.00 18.77 H +ATOM 214 HA VAL L 13 -13.902 0.235 11.861 1.00 18.13 H +ATOM 215 HB VAL L 13 -14.168 -0.939 14.017 1.00 19.44 H +ATOM 216 HG11 VAL L 13 -12.459 -2.500 14.868 1.00 11.30 H +ATOM 217 HG12 VAL L 13 -13.348 -3.151 13.470 1.00 11.30 H +ATOM 218 HG13 VAL L 13 -11.696 -2.521 13.261 1.00 11.30 H +ATOM 219 HG21 VAL L 13 -12.172 -0.120 15.160 1.00 22.94 H +ATOM 220 HG22 VAL L 13 -11.379 0.108 13.583 1.00 22.94 H +ATOM 221 HG23 VAL L 13 -12.832 1.050 13.992 1.00 22.94 H +ATOM 222 N SER L 14 -11.624 0.293 10.808 1.00 16.56 N +ATOM 223 CA SER L 14 -10.349 0.334 10.076 1.00 18.92 C +ATOM 224 C SER L 14 -9.207 0.137 11.072 1.00 19.94 C +ATOM 225 O SER L 14 -9.316 0.538 12.240 1.00 17.72 O +ATOM 226 CB SER L 14 -10.160 1.670 9.361 1.00 20.54 C +ATOM 227 OG SER L 14 -11.063 1.813 8.289 1.00 23.09 O +ATOM 228 H SER L 14 -12.047 1.170 11.078 1.00 16.56 H +ATOM 229 HA SER L 14 -10.329 -0.472 9.343 1.00 18.92 H +ATOM 230 HB3 SER L 14 -9.139 1.740 8.987 1.00 20.54 H +ATOM 231 HB2 SER L 14 -10.307 2.485 10.070 1.00 20.54 H +ATOM 232 HG SER L 14 -10.922 1.106 7.655 1.00 23.09 H +ATOM 233 N ALA L 15 -8.122 -0.496 10.626 1.00 21.99 N +ATOM 234 CA ALA L 15 -6.933 -0.627 11.461 1.00 22.90 C +ATOM 235 C ALA L 15 -6.519 0.769 11.926 1.00 21.83 C +ATOM 236 O ALA L 15 -6.447 1.702 11.121 1.00 21.39 O +ATOM 237 CB ALA L 15 -5.798 -1.298 10.688 1.00 24.88 C +ATOM 238 H ALA L 15 -8.115 -0.893 9.698 1.00 21.99 H +ATOM 239 HA ALA L 15 -7.176 -1.234 12.333 1.00 22.90 H +ATOM 240 HB1 ALA L 15 -4.922 -1.385 11.331 1.00 24.88 H +ATOM 241 HB2 ALA L 15 -6.113 -2.291 10.368 1.00 24.88 H +ATOM 242 HB3 ALA L 15 -5.548 -0.697 9.814 1.00 24.88 H +ATOM 243 N GLY L 16 -6.267 0.903 13.226 1.00 22.17 N +ATOM 244 CA GLY L 16 -5.950 2.194 13.833 1.00 23.42 C +ATOM 245 C GLY L 16 -7.099 2.837 14.597 1.00 26.68 C +ATOM 246 O GLY L 16 -6.866 3.730 15.432 1.00 28.67 O +ATOM 247 H GLY L 16 -6.291 0.095 13.831 1.00 22.17 H +ATOM 248 HA3 GLY L 16 -5.601 2.880 13.061 1.00 23.42 H +ATOM 249 HA2 GLY L 16 -5.094 2.080 14.498 1.00 23.42 H +ATOM 250 N ASP L 17 -8.333 2.417 14.310 1.00 21.98 N +ATOM 251 CA ASP L 17 -9.510 2.984 14.983 1.00 24.80 C +ATOM 252 C ASP L 17 -9.679 2.374 16.382 1.00 23.39 C +ATOM 253 O ASP L 17 -9.095 1.328 16.700 1.00 23.68 O +ATOM 254 CB ASP L 17 -10.817 2.741 14.208 1.00 22.46 C +ATOM 255 CG ASP L 17 -10.906 3.462 12.857 1.00 28.91 C +ATOM 256 OD1 ASP L 17 -10.159 4.427 12.566 1.00 25.19 O +ATOM 257 OD2 ASP L 17 -11.793 3.040 12.066 1.00 32.03 O +ATOM 258 H ASP L 17 -8.472 1.695 13.618 1.00 21.98 H +ATOM 259 HA ASP L 17 -9.364 4.059 15.089 1.00 24.80 H +ATOM 260 HB3 ASP L 17 -11.664 3.032 14.829 1.00 22.46 H +ATOM 261 HB2 ASP L 17 -10.952 1.670 14.055 1.00 22.46 H +ATOM 262 N LYS L 18 -10.513 3.015 17.196 1.00 23.78 N +ATOM 263 CA LYS L 18 -10.840 2.527 18.531 1.00 25.78 C +ATOM 264 C LYS L 18 -12.029 1.572 18.495 1.00 25.35 C +ATOM 265 O LYS L 18 -12.990 1.791 17.754 1.00 24.04 O +ATOM 266 CB LYS L 18 -11.162 3.703 19.450 1.00 27.58 C +ATOM 267 CG LYS L 18 -11.277 3.360 20.932 1.00 34.78 C +ATOM 268 CD LYS L 18 -11.628 4.614 21.723 1.00 41.08 C +ATOM 269 CE LYS L 18 -11.434 4.415 23.214 1.00 48.33 C +ATOM 270 NZ LYS L 18 -11.718 5.668 23.982 1.00 50.27 N +ATOM 271 H LYS L 18 -10.948 3.876 16.897 1.00 23.78 H +ATOM 272 HA LYS L 18 -9.976 1.996 18.931 1.00 25.78 H +ATOM 273 HB3 LYS L 18 -12.085 4.178 19.117 1.00 27.58 H +ATOM 274 HB2 LYS L 18 -10.410 4.480 19.317 1.00 27.58 H +ATOM 275 HG3 LYS L 18 -10.327 2.961 21.287 1.00 34.78 H +ATOM 276 HG2 LYS L 18 -12.057 2.612 21.072 1.00 34.78 H +ATOM 277 HD3 LYS L 18 -12.664 4.889 21.526 1.00 41.08 H +ATOM 278 HD2 LYS L 18 -11.006 5.443 21.384 1.00 41.08 H +ATOM 279 HE3 LYS L 18 -10.410 4.096 23.407 1.00 48.33 H +ATOM 280 HE2 LYS L 18 -12.092 3.619 23.562 1.00 48.33 H +ATOM 281 HZ1 LYS L 18 -11.974 5.432 24.930 1.00 50.27 H +ATOM 282 HZ2 LYS L 18 -10.894 6.251 23.992 1.00 50.27 H +ATOM 283 HZ3 LYS L 18 -12.478 6.168 23.543 1.00 50.27 H +ATOM 284 N VAL L 19 -11.960 0.528 19.317 1.00 22.44 N +ATOM 285 CA VAL L 19 -13.066 -0.401 19.490 1.00 23.50 C +ATOM 286 C VAL L 19 -13.546 -0.346 20.939 1.00 23.50 C +ATOM 287 O VAL L 19 -12.752 -0.495 21.865 1.00 22.55 O +ATOM 288 CB VAL L 19 -12.659 -1.850 19.129 1.00 22.14 C +ATOM 289 CG1 VAL L 19 -13.688 -2.845 19.648 1.00 24.14 C +ATOM 290 CG2 VAL L 19 -12.488 -2.011 17.626 1.00 23.94 C +ATOM 291 H VAL L 19 -11.118 0.358 19.848 1.00 22.44 H +ATOM 292 HA VAL L 19 -13.885 -0.095 18.839 1.00 23.50 H +ATOM 293 HB VAL L 19 -11.703 -2.066 19.607 1.00 22.14 H +ATOM 294 HG11 VAL L 19 -13.382 -3.857 19.383 1.00 24.14 H +ATOM 295 HG12 VAL L 19 -13.761 -2.760 20.732 1.00 24.14 H +ATOM 296 HG13 VAL L 19 -14.659 -2.631 19.201 1.00 24.14 H +ATOM 297 HG21 VAL L 19 -12.202 -3.038 17.400 1.00 23.94 H +ATOM 298 HG22 VAL L 19 -13.428 -1.778 17.126 1.00 23.94 H +ATOM 299 HG23 VAL L 19 -11.711 -1.332 17.273 1.00 23.94 H +ATOM 300 N THR L 20 -14.846 -0.130 21.122 1.00 25.47 N +ATOM 301 CA THR L 20 -15.455 -0.076 22.453 1.00 25.62 C +ATOM 302 C THR L 20 -16.632 -1.049 22.507 1.00 25.02 C +ATOM 303 O THR L 20 -17.617 -0.904 21.760 1.00 23.89 O +ATOM 304 CB THR L 20 -15.925 1.358 22.815 1.00 24.67 C +ATOM 305 OG1 THR L 20 -14.816 2.265 22.738 1.00 29.01 O +ATOM 306 CG2 THR L 20 -16.520 1.414 24.238 1.00 25.35 C +ATOM 307 H THR L 20 -15.453 0.004 20.326 1.00 25.47 H +ATOM 308 HA THR L 20 -14.712 -0.391 23.186 1.00 25.62 H +ATOM 309 HB THR L 20 -16.687 1.671 22.101 1.00 24.67 H +ATOM 310 HG1 THR L 20 -14.461 2.263 21.846 1.00 29.01 H +ATOM 311 HG21 THR L 20 -16.839 2.433 24.459 1.00 25.35 H +ATOM 312 HG22 THR L 20 -17.377 0.744 24.301 1.00 25.35 H +ATOM 313 HG23 THR L 20 -15.765 1.106 24.961 1.00 25.35 H +ATOM 314 N ILE L 21 -16.519 -2.037 23.386 1.00 22.54 N +ATOM 315 CA ILE L 21 -17.555 -3.052 23.566 1.00 22.66 C +ATOM 316 C ILE L 21 -18.067 -2.924 24.999 1.00 23.07 C +ATOM 317 O ILE L 21 -17.291 -2.689 25.925 1.00 24.44 O +ATOM 318 CB ILE L 21 -17.021 -4.485 23.289 1.00 23.42 C +ATOM 319 CG1 ILE L 21 -16.671 -4.664 21.808 1.00 25.25 C +ATOM 320 CG2 ILE L 21 -18.045 -5.557 23.713 1.00 27.10 C +ATOM 321 CD1 ILE L 21 -15.794 -5.900 21.541 1.00 24.02 C +ATOM 322 H ILE L 21 -15.693 -2.108 23.963 1.00 22.54 H +ATOM 323 HA ILE L 21 -18.375 -2.843 22.879 1.00 22.66 H +ATOM 324 HB ILE L 21 -16.113 -4.630 23.874 1.00 23.42 H +ATOM 325 HG13 ILE L 21 -16.159 -3.772 21.447 1.00 25.25 H +ATOM 326 HG12 ILE L 21 -17.589 -4.739 21.225 1.00 25.25 H +ATOM 327 HG21 ILE L 21 -17.641 -6.548 23.506 1.00 27.10 H +ATOM 328 HG22 ILE L 21 -18.249 -5.464 24.780 1.00 27.10 H +ATOM 329 HG23 ILE L 21 -18.970 -5.418 23.153 1.00 27.10 H +ATOM 330 HD11 ILE L 21 -15.581 -5.971 20.474 1.00 24.02 H +ATOM 331 HD12 ILE L 21 -14.858 -5.808 22.093 1.00 24.02 H +ATOM 332 HD13 ILE L 21 -16.321 -6.797 21.867 1.00 24.02 H +ATOM 333 N THR L 22 -19.380 -3.053 25.156 1.00 23.63 N +ATOM 334 CA THR L 22 -20.042 -2.931 26.446 1.00 24.90 C +ATOM 335 C THR L 22 -20.688 -4.247 26.853 1.00 28.05 C +ATOM 336 O THR L 22 -21.290 -4.947 26.039 1.00 24.27 O +ATOM 337 CB THR L 22 -21.105 -1.810 26.406 1.00 25.32 C +ATOM 338 OG1 THR L 22 -20.464 -0.587 26.044 1.00 26.26 O +ATOM 339 CG2 THR L 22 -21.803 -1.640 27.767 1.00 26.07 C +ATOM 340 H THR L 22 -19.968 -3.245 24.357 1.00 23.63 H +ATOM 341 HA THR L 22 -19.293 -2.669 27.194 1.00 24.90 H +ATOM 342 HB THR L 22 -21.852 -2.056 25.652 1.00 25.32 H +ATOM 343 HG1 THR L 22 -20.057 -0.682 25.180 1.00 26.26 H +ATOM 344 HG21 THR L 22 -22.543 -0.843 27.699 1.00 26.07 H +ATOM 345 HG22 THR L 22 -22.297 -2.572 28.041 1.00 26.07 H +ATOM 346 HG23 THR L 22 -21.063 -1.385 28.526 1.00 26.07 H +ATOM 347 N CYS L 23 -20.536 -4.582 28.126 1.00 28.29 N +ATOM 348 CA CYS L 23 -21.180 -5.748 28.689 1.00 25.73 C +ATOM 349 C CYS L 23 -21.947 -5.287 29.929 1.00 25.36 C +ATOM 350 O CYS L 23 -21.394 -4.619 30.802 1.00 25.78 O +ATOM 351 CB CYS L 23 -20.129 -6.825 28.990 1.00 31.35 C +ATOM 352 SG CYS L 23 -20.760 -8.326 29.709 1.00 40.06 S +ATOM 353 H CYS L 23 -19.958 -4.017 28.731 1.00 28.29 H +ATOM 354 HA CYS L 23 -21.890 -6.143 27.963 1.00 25.73 H +ATOM 355 HB3 CYS L 23 -19.362 -6.408 29.643 1.00 31.35 H +ATOM 356 HB2 CYS L 23 -19.586 -7.064 28.076 1.00 31.35 H +ATOM 357 N LYS L 24 -23.235 -5.606 29.969 1.00 24.07 N +ATOM 358 CA LYS L 24 -24.096 -5.243 31.093 1.00 28.33 C +ATOM 359 C LYS L 24 -24.712 -6.471 31.764 1.00 28.49 C +ATOM 360 O LYS L 24 -25.368 -7.288 31.113 1.00 27.75 O +ATOM 361 CB LYS L 24 -25.185 -4.259 30.654 1.00 29.67 C +ATOM 362 CG LYS L 24 -24.664 -2.851 30.377 1.00 31.21 C +ATOM 363 CD LYS L 24 -25.791 -1.918 29.987 1.00 36.38 C +ATOM 364 CE LYS L 24 -25.266 -0.543 29.623 1.00 37.01 C +ATOM 365 NZ LYS L 24 -26.397 0.406 29.405 1.00 39.59 N +ATOM 366 H LYS L 24 -23.653 -6.118 29.205 1.00 24.07 H +ATOM 367 HA LYS L 24 -23.476 -4.739 31.834 1.00 28.33 H +ATOM 368 HB3 LYS L 24 -25.961 -4.214 31.418 1.00 29.67 H +ATOM 369 HB2 LYS L 24 -25.681 -4.643 29.763 1.00 29.67 H +ATOM 370 HG3 LYS L 24 -23.929 -2.888 29.573 1.00 31.21 H +ATOM 371 HG2 LYS L 24 -24.166 -2.467 31.267 1.00 31.21 H +ATOM 372 HD3 LYS L 24 -26.493 -1.831 30.816 1.00 36.38 H +ATOM 373 HD2 LYS L 24 -26.331 -2.337 29.138 1.00 36.38 H +ATOM 374 HE3 LYS L 24 -24.669 -0.611 28.714 1.00 37.01 H +ATOM 375 HE2 LYS L 24 -24.631 -0.172 30.428 1.00 37.01 H +ATOM 376 HZ1 LYS L 24 -26.945 0.477 30.250 1.00 39.59 H +ATOM 377 HZ2 LYS L 24 -26.032 1.316 29.164 1.00 39.59 H +ATOM 378 HZ3 LYS L 24 -26.981 0.068 28.653 1.00 39.59 H +ATOM 379 N ALA L 25 -24.485 -6.591 33.070 1.00 24.81 N +ATOM 380 CA ALA L 25 -25.041 -7.678 33.864 1.00 22.29 C +ATOM 381 C ALA L 25 -26.427 -7.304 34.423 1.00 21.75 C +ATOM 382 O ALA L 25 -26.674 -6.153 34.803 1.00 23.47 O +ATOM 383 CB ALA L 25 -24.092 -8.037 34.977 1.00 22.88 C +ATOM 384 H ALA L 25 -23.908 -5.913 33.547 1.00 24.81 H +ATOM 385 HA ALA L 25 -25.156 -8.549 33.219 1.00 22.29 H +ATOM 386 HB1 ALA L 25 -24.514 -8.851 35.567 1.00 22.88 H +ATOM 387 HB2 ALA L 25 -23.138 -8.352 34.554 1.00 22.88 H +ATOM 388 HB3 ALA L 25 -23.936 -7.168 35.617 1.00 22.88 H +ATOM 389 N SER L 26 -27.326 -8.285 34.447 1.00 21.21 N +ATOM 390 CA SER L 26 -28.688 -8.106 34.964 1.00 23.24 C +ATOM 391 C SER L 26 -28.739 -7.877 36.479 1.00 23.67 C +ATOM 392 O SER L 26 -29.754 -7.424 37.025 1.00 22.75 O +ATOM 393 CB SER L 26 -29.565 -9.298 34.570 1.00 25.03 C +ATOM 394 OG SER L 26 -29.085 -10.508 35.133 1.00 24.37 O +ATOM 395 H SER L 26 -27.083 -9.202 34.099 1.00 21.21 H +ATOM 396 HA SER L 26 -29.106 -7.220 34.485 1.00 23.24 H +ATOM 397 HB3 SER L 26 -29.589 -9.388 33.484 1.00 25.03 H +ATOM 398 HB2 SER L 26 -30.587 -9.123 34.905 1.00 25.03 H +ATOM 399 HG SER L 26 -29.494 -10.647 35.991 1.00 24.37 H +ATOM 400 N GLN L 27 -27.651 -8.214 37.164 1.00 21.75 N +ATOM 401 CA GLN L 27 -27.490 -7.880 38.567 1.00 26.04 C +ATOM 402 C GLN L 27 -26.000 -7.772 38.833 1.00 24.82 C +ATOM 403 O GLN L 27 -25.199 -8.192 38.005 1.00 21.22 O +ATOM 404 CB GLN L 27 -28.147 -8.934 39.461 1.00 29.41 C +ATOM 405 CG GLN L 27 -27.493 -10.299 39.395 1.00 31.49 C +ATOM 406 CD GLN L 27 -28.210 -11.320 40.235 1.00 33.46 C +ATOM 407 OE1 GLN L 27 -29.250 -11.849 39.840 1.00 35.78 O +ATOM 408 NE2 GLN L 27 -27.651 -11.615 41.403 1.00 33.32 N +ATOM 409 H GLN L 27 -26.904 -8.718 36.709 1.00 21.75 H +ATOM 410 HA GLN L 27 -27.956 -6.913 38.757 1.00 26.04 H +ATOM 411 HB3 GLN L 27 -29.201 -9.025 39.197 1.00 29.41 H +ATOM 412 HB2 GLN L 27 -28.147 -8.583 40.493 1.00 29.41 H +ATOM 413 HG3 GLN L 27 -26.457 -10.221 39.725 1.00 31.49 H +ATOM 414 HG2 GLN L 27 -27.464 -10.637 38.359 1.00 31.49 H +ATOM 415 HE22 GLN L 27 -28.084 -12.293 42.013 1.00 33.32 H +ATOM 416 HE21 GLN L 27 -26.793 -11.161 41.681 1.00 33.32 H +ATOM 417 N SER L 28 -25.633 -7.203 39.977 1.00 24.60 N +ATOM 418 CA SER L 28 -24.236 -6.927 40.256 1.00 23.87 C +ATOM 419 C SER L 28 -23.399 -8.198 40.159 1.00 22.69 C +ATOM 420 O SER L 28 -23.776 -9.248 40.685 1.00 22.79 O +ATOM 421 CB SER L 28 -24.050 -6.300 41.628 1.00 25.84 C +ATOM 422 OG SER L 28 -22.684 -5.989 41.808 1.00 23.34 O +ATOM 423 H SER L 28 -26.330 -6.957 40.665 1.00 24.60 H +ATOM 424 HA SER L 28 -23.873 -6.222 39.508 1.00 23.87 H +ATOM 425 HB3 SER L 28 -24.366 -7.006 42.396 1.00 25.84 H +ATOM 426 HB2 SER L 28 -24.642 -5.387 41.693 1.00 25.84 H +ATOM 427 HG SER L 28 -22.404 -5.371 41.129 1.00 23.34 H +ATOM 428 N VAL L 29 -22.275 -8.095 39.463 1.00 19.80 N +ATOM 429 CA VAL L 29 -21.303 -9.195 39.469 1.00 19.16 C +ATOM 430 C VAL L 29 -19.950 -8.780 40.065 1.00 19.97 C +ATOM 431 O VAL L 29 -18.925 -9.403 39.767 1.00 20.92 O +ATOM 432 CB VAL L 29 -21.125 -9.866 38.075 1.00 22.57 C +ATOM 433 CG1 VAL L 29 -22.450 -10.491 37.593 1.00 21.26 C +ATOM 434 CG2 VAL L 29 -20.515 -8.897 37.040 1.00 17.31 C +ATOM 435 H VAL L 29 -22.087 -7.259 38.928 1.00 19.80 H +ATOM 436 HA VAL L 29 -21.709 -9.961 40.130 1.00 19.16 H +ATOM 437 HB VAL L 29 -20.415 -10.683 38.203 1.00 22.57 H +ATOM 438 HG11 VAL L 29 -22.300 -10.954 36.617 1.00 21.26 H +ATOM 439 HG12 VAL L 29 -22.776 -11.247 38.307 1.00 21.26 H +ATOM 440 HG13 VAL L 29 -23.211 -9.715 37.514 1.00 21.26 H +ATOM 441 HG21 VAL L 29 -20.409 -9.407 36.083 1.00 17.31 H +ATOM 442 HG22 VAL L 29 -21.169 -8.033 36.920 1.00 17.31 H +ATOM 443 HG23 VAL L 29 -19.536 -8.565 37.385 1.00 17.31 H +ATOM 444 N SER L 30 -19.968 -7.746 40.913 1.00 17.49 N +ATOM 445 CA SER L 30 -18.754 -7.189 41.525 1.00 16.63 C +ATOM 446 C SER L 30 -17.729 -6.936 40.415 1.00 20.70 C +ATOM 447 O SER L 30 -18.041 -6.286 39.411 1.00 19.49 O +ATOM 448 CB SER L 30 -18.225 -8.161 42.612 1.00 17.89 C +ATOM 449 OG SER L 30 -17.167 -7.596 43.373 1.00 19.37 O +ATOM 450 H SER L 30 -20.845 -7.311 41.160 1.00 17.49 H +ATOM 451 HA SER L 30 -19.003 -6.238 41.996 1.00 16.63 H +ATOM 452 HB3 SER L 30 -17.880 -9.081 42.139 1.00 17.89 H +ATOM 453 HB2 SER L 30 -19.042 -8.439 43.278 1.00 17.89 H +ATOM 454 HG SER L 30 -17.181 -7.960 44.261 1.00 19.37 H +ATOM 455 N ASN L 31 -16.530 -7.489 40.560 1.00 20.14 N +ATOM 456 CA ASN L 31 -15.540 -7.400 39.510 1.00 19.17 C +ATOM 457 C ASN L 31 -15.267 -8.743 38.812 1.00 21.87 C +ATOM 458 O ASN L 31 -14.262 -8.887 38.123 1.00 24.31 O +ATOM 459 CB ASN L 31 -14.254 -6.741 40.038 1.00 20.78 C +ATOM 460 CG ASN L 31 -13.574 -7.558 41.132 1.00 22.93 C +ATOM 461 OD1 ASN L 31 -14.201 -8.396 41.792 1.00 21.49 O +ATOM 462 ND2 ASN L 31 -12.281 -7.322 41.322 1.00 23.53 N +ATOM 463 H ASN L 31 -16.300 -7.980 41.412 1.00 20.14 H +ATOM 464 HA ASN L 31 -15.947 -6.730 38.752 1.00 19.17 H +ATOM 465 HB3 ASN L 31 -14.487 -5.747 40.420 1.00 20.78 H +ATOM 466 HB2 ASN L 31 -13.558 -6.592 39.212 1.00 20.78 H +ATOM 467 HD22 ASN L 31 -11.774 -7.831 42.032 1.00 23.53 H +ATOM 468 HD21 ASN L 31 -11.805 -6.634 40.757 1.00 23.53 H +ATOM 469 N ASP L 32 -16.171 -9.716 38.982 1.00 20.76 N +ATOM 470 CA ASP L 32 -15.960 -11.071 38.452 1.00 21.33 C +ATOM 471 C ASP L 32 -16.323 -11.157 36.981 1.00 22.48 C +ATOM 472 O ASP L 32 -17.269 -11.844 36.598 1.00 20.67 O +ATOM 473 CB ASP L 32 -16.756 -12.094 39.254 1.00 23.95 C +ATOM 474 CG ASP L 32 -16.141 -12.377 40.615 1.00 22.22 C +ATOM 475 OD1 ASP L 32 -14.906 -12.192 40.785 1.00 21.94 O +ATOM 476 OD2 ASP L 32 -16.893 -12.801 41.508 1.00 22.75 O +ATOM 477 H ASP L 32 -17.026 -9.529 39.486 1.00 20.76 H +ATOM 478 HA ASP L 32 -14.902 -11.312 38.553 1.00 21.33 H +ATOM 479 HB3 ASP L 32 -16.826 -13.023 38.688 1.00 23.95 H +ATOM 480 HB2 ASP L 32 -17.777 -11.736 39.385 1.00 23.95 H +ATOM 481 N LEU L 33 -15.579 -10.426 36.169 1.00 20.04 N +ATOM 482 CA LEU L 33 -15.890 -10.319 34.763 1.00 20.33 C +ATOM 483 C LEU L 33 -14.640 -10.530 33.932 1.00 21.97 C +ATOM 484 O LEU L 33 -13.598 -9.915 34.173 1.00 19.45 O +ATOM 485 CB LEU L 33 -16.577 -8.979 34.448 1.00 23.52 C +ATOM 486 CG LEU L 33 -17.238 -9.017 33.066 1.00 24.78 C +ATOM 487 CD1 LEU L 33 -18.645 -8.528 33.062 1.00 33.76 C +ATOM 488 CD2 LEU L 33 -16.380 -8.345 32.018 1.00 24.46 C +ATOM 489 H LEU L 33 -14.776 -9.930 36.529 1.00 20.04 H +ATOM 490 HA LEU L 33 -16.591 -11.117 34.517 1.00 20.33 H +ATOM 491 HB3 LEU L 33 -15.839 -8.177 34.475 1.00 23.52 H +ATOM 492 HB2 LEU L 33 -17.332 -8.771 35.206 1.00 23.52 H +ATOM 493 HG LEU L 33 -17.285 -10.069 32.785 1.00 24.78 H +ATOM 494 HD11 LEU L 33 -19.047 -8.584 32.050 1.00 33.76 H +ATOM 495 HD12 LEU L 33 -19.247 -9.147 33.727 1.00 33.76 H +ATOM 496 HD13 LEU L 33 -18.672 -7.494 33.406 1.00 33.76 H +ATOM 497 HD21 LEU L 33 -16.882 -8.392 31.052 1.00 24.46 H +ATOM 498 HD22 LEU L 33 -16.219 -7.303 32.293 1.00 24.46 H +ATOM 499 HD23 LEU L 33 -15.419 -8.855 31.953 1.00 24.46 H +ATOM 500 N THR L 34 -14.778 -11.410 32.942 1.00 19.39 N +ATOM 501 CA THR L 34 -13.680 -11.872 32.123 1.00 19.32 C +ATOM 502 C THR L 34 -14.020 -11.550 30.675 1.00 17.11 C +ATOM 503 O THR L 34 -15.186 -11.627 30.280 1.00 20.33 O +ATOM 504 CB THR L 34 -13.520 -13.406 32.281 1.00 20.58 C +ATOM 505 OG1 THR L 34 -13.315 -13.730 33.666 1.00 19.86 O +ATOM 506 CG2 THR L 34 -12.351 -13.934 31.478 1.00 22.31 C +ATOM 507 H THR L 34 -15.688 -11.792 32.729 1.00 19.39 H +ATOM 508 HA THR L 34 -12.758 -11.367 32.413 1.00 19.32 H +ATOM 509 HB THR L 34 -14.432 -13.893 31.937 1.00 20.58 H +ATOM 510 HG1 THR L 34 -14.070 -13.434 34.180 1.00 19.86 H +ATOM 511 HG21 THR L 34 -12.273 -15.012 31.615 1.00 22.31 H +ATOM 512 HG22 THR L 34 -12.506 -13.713 30.422 1.00 22.31 H +ATOM 513 HG23 THR L 34 -11.431 -13.457 31.818 1.00 22.31 H +ATOM 514 N TRP L 35 -13.008 -11.160 29.908 1.00 15.81 N +ATOM 515 CA TRP L 35 -13.161 -10.959 28.467 1.00 16.83 C +ATOM 516 C TRP L 35 -12.275 -11.947 27.711 1.00 19.35 C +ATOM 517 O TRP L 35 -11.084 -12.078 28.016 1.00 21.62 O +ATOM 518 CB TRP L 35 -12.760 -9.538 28.076 1.00 18.18 C +ATOM 519 CG TRP L 35 -13.680 -8.459 28.583 1.00 16.90 C +ATOM 520 CD1 TRP L 35 -13.539 -7.718 29.719 1.00 20.11 C +ATOM 521 CD2 TRP L 35 -14.875 -8.005 27.946 1.00 21.34 C +ATOM 522 NE1 TRP L 35 -14.575 -6.815 29.828 1.00 22.69 N +ATOM 523 CE2 TRP L 35 -15.414 -6.977 28.753 1.00 20.83 C +ATOM 524 CE3 TRP L 35 -15.531 -8.352 26.754 1.00 23.64 C +ATOM 525 CZ2 TRP L 35 -16.590 -6.295 28.412 1.00 22.58 C +ATOM 526 CZ3 TRP L 35 -16.712 -7.675 26.413 1.00 20.44 C +ATOM 527 CH2 TRP L 35 -17.217 -6.649 27.239 1.00 19.34 C +ATOM 528 H TRP L 35 -12.100 -10.993 30.317 1.00 15.81 H +ATOM 529 HA TRP L 35 -14.202 -11.127 28.190 1.00 16.83 H +ATOM 530 HB3 TRP L 35 -12.687 -9.469 26.991 1.00 18.18 H +ATOM 531 HB2 TRP L 35 -11.746 -9.341 28.424 1.00 18.18 H +ATOM 532 HD1 TRP L 35 -12.699 -7.891 30.376 1.00 20.11 H +ATOM 533 HE1 TRP L 35 -14.612 -6.182 30.614 1.00 22.69 H +ATOM 534 HE3 TRP L 35 -15.125 -9.126 26.120 1.00 23.64 H +ATOM 535 HZ2 TRP L 35 -16.974 -5.522 29.061 1.00 22.58 H +ATOM 536 HZ3 TRP L 35 -17.244 -7.938 25.510 1.00 20.44 H +ATOM 537 HH2 TRP L 35 -18.117 -6.137 26.932 1.00 19.34 H +ATOM 538 N TYR L 36 -12.868 -12.602 26.713 1.00 19.74 N +ATOM 539 CA TYR L 36 -12.184 -13.545 25.832 1.00 19.42 C +ATOM 540 C TYR L 36 -12.257 -13.079 24.389 1.00 19.74 C +ATOM 541 O TYR L 36 -13.193 -12.375 23.996 1.00 19.91 O +ATOM 542 CB TYR L 36 -12.860 -14.918 25.850 1.00 18.29 C +ATOM 543 CG TYR L 36 -12.920 -15.609 27.181 1.00 20.74 C +ATOM 544 CD1 TYR L 36 -14.055 -15.501 27.990 1.00 19.25 C +ATOM 545 CD2 TYR L 36 -11.871 -16.413 27.608 1.00 20.08 C +ATOM 546 CE1 TYR L 36 -14.125 -16.159 29.196 1.00 20.82 C +ATOM 547 CE2 TYR L 36 -11.934 -17.081 28.820 1.00 20.03 C +ATOM 548 CZ TYR L 36 -13.056 -16.947 29.608 1.00 21.27 C +ATOM 549 OH TYR L 36 -13.113 -17.610 30.821 1.00 19.72 O +ATOM 550 H TYR L 36 -13.851 -12.459 26.529 1.00 19.74 H +ATOM 551 HA TYR L 36 -11.142 -13.643 26.135 1.00 19.42 H +ATOM 552 HB3 TYR L 36 -12.368 -15.570 25.128 1.00 18.29 H +ATOM 553 HB2 TYR L 36 -13.868 -14.827 25.446 1.00 18.29 H +ATOM 554 HD1 TYR L 36 -14.890 -14.896 27.670 1.00 19.25 H +ATOM 555 HD2 TYR L 36 -10.991 -16.524 26.992 1.00 20.08 H +ATOM 556 HE1 TYR L 36 -15.005 -16.061 29.814 1.00 20.82 H +ATOM 557 HE2 TYR L 36 -11.108 -17.700 29.139 1.00 20.03 H +ATOM 558 HH TYR L 36 -13.990 -17.511 31.199 1.00 19.72 H +ATOM 559 N GLN L 37 -11.252 -13.486 23.623 1.00 20.31 N +ATOM 560 CA GLN L 37 -11.125 -13.210 22.202 1.00 17.56 C +ATOM 561 C GLN L 37 -11.176 -14.550 21.491 1.00 20.53 C +ATOM 562 O GLN L 37 -10.401 -15.453 21.817 1.00 22.40 O +ATOM 563 CB GLN L 37 -9.766 -12.589 21.909 1.00 16.33 C +ATOM 564 CG GLN L 37 -9.511 -12.276 20.402 1.00 16.33 C +ATOM 565 CD GLN L 37 -8.050 -11.863 20.209 1.00 23.13 C +ATOM 566 OE1 GLN L 37 -7.125 -12.611 20.568 1.00 23.00 O +ATOM 567 NE2 GLN L 37 -7.840 -10.662 19.688 1.00 21.34 N +ATOM 568 H GLN L 37 -10.501 -14.030 24.022 1.00 20.31 H +ATOM 569 HA GLN L 37 -11.930 -12.559 21.860 1.00 17.56 H +ATOM 570 HB3 GLN L 37 -8.981 -13.248 22.279 1.00 16.33 H +ATOM 571 HB2 GLN L 37 -9.654 -11.675 22.492 1.00 16.33 H +ATOM 572 HG3 GLN L 37 -10.163 -11.462 20.085 1.00 16.33 H +ATOM 573 HG2 GLN L 37 -9.719 -13.165 19.806 1.00 16.33 H +ATOM 574 HE22 GLN L 37 -6.896 -10.335 19.537 1.00 21.34 H +ATOM 575 HE21 GLN L 37 -8.624 -10.074 19.442 1.00 21.34 H +ATOM 576 N GLN L 38 -12.045 -14.679 20.495 1.00 21.64 N +ATOM 577 CA GLN L 38 -12.083 -15.918 19.719 1.00 19.51 C +ATOM 578 C GLN L 38 -11.897 -15.634 18.227 1.00 20.26 C +ATOM 579 O GLN L 38 -12.821 -15.155 17.564 1.00 19.10 O +ATOM 580 CB GLN L 38 -13.407 -16.661 19.935 1.00 22.08 C +ATOM 581 CG GLN L 38 -13.469 -18.004 19.158 1.00 23.65 C +ATOM 582 CD GLN L 38 -14.690 -18.830 19.544 1.00 24.24 C +ATOM 583 OE1 GLN L 38 -15.774 -18.289 19.767 1.00 28.47 O +ATOM 584 NE2 GLN L 38 -14.506 -20.137 19.659 1.00 24.31 N +ATOM 585 H GLN L 38 -12.677 -13.923 20.275 1.00 21.64 H +ATOM 586 HA GLN L 38 -11.268 -16.560 20.053 1.00 19.51 H +ATOM 587 HB3 GLN L 38 -14.235 -16.024 19.624 1.00 22.08 H +ATOM 588 HB2 GLN L 38 -13.546 -16.851 20.999 1.00 22.08 H +ATOM 589 HG3 GLN L 38 -12.565 -18.579 19.356 1.00 23.65 H +ATOM 590 HG2 GLN L 38 -13.491 -17.803 18.087 1.00 23.65 H +ATOM 591 HE22 GLN L 38 -15.279 -20.735 19.913 1.00 24.31 H +ATOM 592 HE21 GLN L 38 -13.593 -20.535 19.493 1.00 24.31 H +ATOM 593 N LYS L 39 -10.704 -15.949 17.728 1.00 21.70 N +ATOM 594 CA LYS L 39 -10.345 -15.751 16.322 1.00 22.00 C +ATOM 595 C LYS L 39 -10.955 -16.886 15.502 1.00 23.10 C +ATOM 596 O LYS L 39 -11.240 -17.955 16.050 1.00 26.96 O +ATOM 597 CB LYS L 39 -8.822 -15.668 16.160 1.00 21.51 C +ATOM 598 CG LYS L 39 -8.191 -14.482 16.935 1.00 23.80 C +ATOM 599 CD LYS L 39 -6.753 -14.245 16.538 1.00 24.16 C +ATOM 600 CE LYS L 39 -6.184 -13.070 17.313 1.00 26.18 C +ATOM 601 NZ LYS L 39 -4.742 -12.845 17.017 1.00 25.11 N +ATOM 602 H LYS L 39 -9.994 -16.345 18.328 1.00 21.70 H +ATOM 603 HA LYS L 39 -10.779 -14.810 15.985 1.00 22.00 H +ATOM 604 HB3 LYS L 39 -8.575 -15.582 15.102 1.00 21.51 H +ATOM 605 HB2 LYS L 39 -8.371 -16.601 16.497 1.00 21.51 H +ATOM 606 HG3 LYS L 39 -8.244 -14.680 18.006 1.00 23.80 H +ATOM 607 HG2 LYS L 39 -8.772 -13.578 16.750 1.00 23.80 H +ATOM 608 HD3 LYS L 39 -6.701 -14.035 15.470 1.00 24.16 H +ATOM 609 HD2 LYS L 39 -6.166 -15.138 16.750 1.00 24.16 H +ATOM 610 HE3 LYS L 39 -6.312 -13.244 18.381 1.00 26.18 H +ATOM 611 HE2 LYS L 39 -6.748 -12.169 17.072 1.00 26.18 H +ATOM 612 HZ1 LYS L 39 -4.626 -12.656 16.032 1.00 25.11 H +ATOM 613 HZ2 LYS L 39 -4.407 -12.057 17.552 1.00 25.11 H +ATOM 614 HZ3 LYS L 39 -4.214 -13.669 17.266 1.00 25.11 H +ATOM 615 N PRO L 40 -11.198 -16.652 14.195 1.00 27.61 N +ATOM 616 CA PRO L 40 -11.862 -17.658 13.347 1.00 28.13 C +ATOM 617 C PRO L 40 -11.235 -19.045 13.477 1.00 29.58 C +ATOM 618 O PRO L 40 -10.014 -19.177 13.375 1.00 28.45 O +ATOM 619 CB PRO L 40 -11.654 -17.098 11.927 1.00 27.98 C +ATOM 620 CG PRO L 40 -11.621 -15.632 12.130 1.00 24.32 C +ATOM 621 CD PRO L 40 -10.902 -15.414 13.443 1.00 27.01 C +ATOM 622 HA PRO L 40 -12.926 -17.703 13.581 1.00 28.13 H +ATOM 623 HB3 PRO L 40 -12.513 -17.357 11.308 1.00 27.98 H +ATOM 624 HB2 PRO L 40 -10.688 -17.431 11.546 1.00 27.98 H +ATOM 625 HG3 PRO L 40 -12.640 -15.254 12.209 1.00 24.32 H +ATOM 626 HG2 PRO L 40 -11.052 -15.168 11.324 1.00 24.32 H +ATOM 627 HD2 PRO L 40 -9.829 -15.352 13.260 1.00 27.01 H +ATOM 628 HD3 PRO L 40 -11.347 -14.564 13.960 1.00 27.01 H +ATOM 629 N GLY L 41 -12.063 -20.049 13.765 1.00 27.94 N +ATOM 630 CA GLY L 41 -11.624 -21.443 13.854 1.00 32.90 C +ATOM 631 C GLY L 41 -10.686 -21.749 15.010 1.00 32.86 C +ATOM 632 O GLY L 41 -9.936 -22.725 14.966 1.00 37.21 O +ATOM 633 H GLY L 41 -13.042 -19.864 13.933 1.00 27.94 H +ATOM 634 HA3 GLY L 41 -11.148 -21.731 12.917 1.00 32.90 H +ATOM 635 HA2 GLY L 41 -12.497 -22.093 13.916 1.00 32.90 H +ATOM 636 N GLN L 42 -10.710 -20.897 16.034 1.00 27.45 N +ATOM 637 CA GLN L 42 -9.922 -21.106 17.238 0.50 19.83 C +ATOM 638 C GLN L 42 -10.826 -21.189 18.464 1.00 21.71 C +ATOM 639 O GLN L 42 -12.015 -20.851 18.435 1.00 26.47 O +ATOM 640 CB GLN L 42 -8.884 -19.982 17.434 0.50 19.25 C +ATOM 641 CG GLN L 42 -7.760 -19.929 16.387 0.50 19.48 C +ATOM 642 CD GLN L 42 -6.643 -18.952 16.741 0.50 17.86 C +ATOM 643 OE1 GLN L 42 -6.664 -18.305 17.780 0.50 18.28 O +ATOM 644 NE2 GLN L 42 -5.660 -18.850 15.869 0.50 19.36 N +ATOM 645 H GLN L 42 -11.290 -20.071 15.990 1.00 27.45 H +ATOM 646 HA GLN L 42 -9.389 -22.052 17.140 1.00 19.83 H +ATOM 647 HB3 GLN L 42 -8.446 -20.066 18.429 1.00 19.25 H +ATOM 648 HB2 GLN L 42 -9.396 -19.020 17.462 1.00 19.25 H +ATOM 649 HG3 GLN L 42 -8.181 -19.662 15.418 1.00 19.48 H +ATOM 650 HG2 GLN L 42 -7.340 -20.926 16.256 1.00 19.48 H +ATOM 651 HE22 GLN L 42 -4.891 -18.220 16.046 1.00 19.36 H +ATOM 652 HE21 GLN L 42 -5.676 -19.402 15.023 1.00 19.36 H +ATOM 653 N SER L 43 -10.232 -21.663 19.549 1.00 21.71 N +ATOM 654 CA SER L 43 -10.891 -21.688 20.835 0.50 21.40 C +ATOM 655 C SER L 43 -10.746 -20.288 21.452 1.00 23.78 C +ATOM 656 O SER L 43 -9.846 -19.521 21.056 1.00 23.82 O +ATOM 657 CB SER L 43 -10.241 -22.747 21.728 0.50 19.31 C +ATOM 658 OG SER L 43 -10.177 -24.001 21.063 0.50 16.70 O +ATOM 659 H SER L 43 -9.290 -22.022 19.493 1.00 21.71 H +ATOM 660 HA SER L 43 -11.947 -21.921 20.700 1.00 21.40 H +ATOM 661 HB3 SER L 43 -10.819 -22.852 22.646 1.00 19.31 H +ATOM 662 HB2 SER L 43 -9.234 -22.427 21.997 1.00 19.31 H +ATOM 663 HG SER L 43 -10.146 -24.707 21.713 1.00 16.70 H +ATOM 664 N PRO L 44 -11.632 -19.932 22.406 1.00 22.70 N +ATOM 665 CA PRO L 44 -11.479 -18.604 22.997 1.00 23.91 C +ATOM 666 C PRO L 44 -10.139 -18.454 23.713 1.00 25.49 C +ATOM 667 O PRO L 44 -9.577 -19.444 24.181 1.00 26.97 O +ATOM 668 CB PRO L 44 -12.629 -18.534 24.005 1.00 23.80 C +ATOM 669 CG PRO L 44 -13.642 -19.524 23.483 1.00 26.29 C +ATOM 670 CD PRO L 44 -12.801 -20.636 22.956 1.00 23.23 C +ATOM 671 HA PRO L 44 -11.592 -17.833 22.235 1.00 23.91 H +ATOM 672 HB3 PRO L 44 -13.061 -17.534 23.990 1.00 23.80 H +ATOM 673 HB2 PRO L 44 -12.273 -18.863 24.982 1.00 23.80 H +ATOM 674 HG3 PRO L 44 -14.197 -19.072 22.661 1.00 26.29 H +ATOM 675 HG2 PRO L 44 -14.247 -19.892 24.312 1.00 26.29 H +ATOM 676 HD2 PRO L 44 -12.482 -21.269 23.784 1.00 23.23 H +ATOM 677 HD3 PRO L 44 -13.333 -21.136 22.147 1.00 23.23 H +ATOM 678 N LYS L 45 -9.634 -17.225 23.756 1.00 20.79 N +ATOM 679 CA LYS L 45 -8.380 -16.884 24.442 1.00 23.02 C +ATOM 680 C LYS L 45 -8.664 -15.828 25.510 1.00 22.39 C +ATOM 681 O LYS L 45 -9.270 -14.788 25.232 1.00 21.71 O +ATOM 682 CB LYS L 45 -7.359 -16.345 23.434 1.00 24.82 C +ATOM 683 CG LYS L 45 -6.074 -15.768 24.047 1.00 29.21 C +ATOM 684 CD LYS L 45 -5.229 -15.047 22.996 1.00 30.25 C +ATOM 685 CE LYS L 45 -4.055 -14.324 23.640 1.00 36.60 C +ATOM 686 NZ LYS L 45 -3.050 -13.857 22.633 1.00 42.03 N +ATOM 687 H LYS L 45 -10.118 -16.464 23.301 1.00 20.79 H +ATOM 688 HA LYS L 45 -7.977 -17.778 24.919 1.00 23.02 H +ATOM 689 HB3 LYS L 45 -7.833 -15.586 22.811 1.00 24.82 H +ATOM 690 HB2 LYS L 45 -7.099 -17.134 22.728 1.00 24.82 H +ATOM 691 HG3 LYS L 45 -5.490 -16.574 24.491 1.00 29.21 H +ATOM 692 HG2 LYS L 45 -6.333 -15.071 24.844 1.00 29.21 H +ATOM 693 HD3 LYS L 45 -5.850 -14.327 22.463 1.00 30.25 H +ATOM 694 HD2 LYS L 45 -4.856 -15.771 22.271 1.00 30.25 H +ATOM 695 HE3 LYS L 45 -3.569 -14.987 24.356 1.00 36.60 H +ATOM 696 HE2 LYS L 45 -4.423 -13.469 24.208 1.00 36.60 H +ATOM 697 HZ1 LYS L 45 -2.392 -13.233 23.078 1.00 42.03 H +ATOM 698 HZ2 LYS L 45 -2.556 -14.653 22.256 1.00 42.03 H +ATOM 699 HZ3 LYS L 45 -3.523 -13.370 21.886 1.00 42.03 H +ATOM 700 N LEU L 46 -8.210 -16.089 26.729 1.00 19.20 N +ATOM 701 CA LEU L 46 -8.366 -15.136 27.828 1.00 22.61 C +ATOM 702 C LEU L 46 -7.547 -13.839 27.664 1.00 23.51 C +ATOM 703 O LEU L 46 -6.314 -13.871 27.539 1.00 21.12 O +ATOM 704 CB LEU L 46 -7.988 -15.824 29.147 1.00 20.65 C +ATOM 705 CG LEU L 46 -7.847 -14.947 30.400 1.00 25.32 C +ATOM 706 CD1 LEU L 46 -9.185 -14.350 30.752 1.00 26.18 C +ATOM 707 CD2 LEU L 46 -7.281 -15.765 31.561 1.00 28.84 C +ATOM 708 H LEU L 46 -7.743 -16.964 26.917 1.00 19.20 H +ATOM 709 HA LEU L 46 -9.419 -14.861 27.885 1.00 22.61 H +ATOM 710 HB3 LEU L 46 -7.069 -16.392 29.003 1.00 20.65 H +ATOM 711 HB2 LEU L 46 -8.700 -16.624 29.349 1.00 20.65 H +ATOM 712 HG LEU L 46 -7.154 -14.136 30.178 1.00 25.32 H +ATOM 713 HD11 LEU L 46 -9.083 -13.728 31.641 1.00 26.18 H +ATOM 714 HD12 LEU L 46 -9.541 -13.740 29.922 1.00 26.18 H +ATOM 715 HD13 LEU L 46 -9.900 -15.149 30.948 1.00 26.18 H +ATOM 716 HD21 LEU L 46 -7.187 -15.130 32.442 1.00 28.84 H +ATOM 717 HD22 LEU L 46 -7.952 -16.595 31.782 1.00 28.84 H +ATOM 718 HD23 LEU L 46 -6.300 -16.154 31.288 1.00 28.84 H +ATOM 719 N LEU L 47 -8.231 -12.697 27.729 1.00 18.81 N +ATOM 720 CA LEU L 47 -7.548 -11.383 27.610 1.00 18.72 C +ATOM 721 C LEU L 47 -7.556 -10.564 28.901 1.00 20.25 C +ATOM 722 O LEU L 47 -6.525 -10.045 29.307 1.00 22.04 O +ATOM 723 CB LEU L 47 -8.174 -10.548 26.493 1.00 21.08 C +ATOM 724 CG LEU L 47 -8.109 -11.044 25.050 1.00 24.82 C +ATOM 725 CD1 LEU L 47 -8.672 -9.943 24.168 1.00 24.09 C +ATOM 726 CD2 LEU L 47 -6.694 -11.406 24.634 1.00 22.68 C +ATOM 727 H LEU L 47 -9.232 -12.715 27.861 1.00 18.81 H +ATOM 728 HA LEU L 47 -6.508 -11.571 27.342 1.00 18.72 H +ATOM 729 HB3 LEU L 47 -7.771 -9.536 26.539 1.00 21.08 H +ATOM 730 HB2 LEU L 47 -9.212 -10.336 26.748 1.00 21.08 H +ATOM 731 HG LEU L 47 -8.740 -11.928 24.954 1.00 24.82 H +ATOM 732 HD11 LEU L 47 -8.642 -10.261 23.126 1.00 24.09 H +ATOM 733 HD12 LEU L 47 -9.703 -9.738 24.456 1.00 24.09 H +ATOM 734 HD13 LEU L 47 -8.075 -9.039 24.289 1.00 24.09 H +ATOM 735 HD21 LEU L 47 -6.696 -11.753 23.601 1.00 22.68 H +ATOM 736 HD22 LEU L 47 -6.054 -10.528 24.720 1.00 22.68 H +ATOM 737 HD23 LEU L 47 -6.315 -12.197 25.282 1.00 22.68 H +ATOM 738 N ILE L 48 -8.723 -10.452 29.534 1.00 19.69 N +ATOM 739 CA ILE L 48 -8.892 -9.595 30.733 1.00 20.30 C +ATOM 740 C ILE L 48 -9.645 -10.413 31.782 1.00 22.78 C +ATOM 741 O ILE L 48 -10.576 -11.145 31.446 1.00 22.05 O +ATOM 742 CB ILE L 48 -9.711 -8.300 30.413 1.00 20.02 C +ATOM 743 CG1 ILE L 48 -9.146 -7.538 29.189 1.00 20.23 C +ATOM 744 CG2 ILE L 48 -9.901 -7.412 31.669 1.00 20.65 C +ATOM 745 CD1 ILE L 48 -7.846 -6.786 29.429 1.00 22.26 C +ATOM 746 H ILE L 48 -9.529 -10.960 29.200 1.00 19.69 H +ATOM 747 HA ILE L 48 -7.912 -9.318 31.123 1.00 20.30 H +ATOM 748 HB ILE L 48 -10.708 -8.636 30.126 1.00 20.02 H +ATOM 749 HG13 ILE L 48 -9.900 -6.844 28.817 1.00 20.23 H +ATOM 750 HG12 ILE L 48 -9.011 -8.235 28.362 1.00 20.23 H +ATOM 751 HG21 ILE L 48 -10.474 -6.524 31.403 1.00 20.65 H +ATOM 752 HG22 ILE L 48 -10.436 -7.974 32.434 1.00 20.65 H +ATOM 753 HG23 ILE L 48 -8.926 -7.113 32.054 1.00 20.65 H +ATOM 754 HD11 ILE L 48 -7.538 -6.288 28.509 1.00 22.26 H +ATOM 755 HD12 ILE L 48 -7.995 -6.042 30.212 1.00 22.26 H +ATOM 756 HD13 ILE L 48 -7.071 -7.488 29.738 1.00 22.26 H +ATOM 757 N TYR L 49 -9.257 -10.283 33.046 1.00 21.86 N +ATOM 758 CA TYR L 49 -10.007 -10.908 34.133 1.00 21.19 C +ATOM 759 C TYR L 49 -10.118 -9.920 35.299 1.00 21.06 C +ATOM 760 O TYR L 49 -9.432 -8.893 35.299 1.00 21.40 O +ATOM 761 CB TYR L 49 -9.341 -12.228 34.566 1.00 25.19 C +ATOM 762 CG TYR L 49 -7.962 -12.028 35.135 1.00 26.84 C +ATOM 763 CD1 TYR L 49 -6.850 -11.896 34.298 1.00 23.74 C +ATOM 764 CD2 TYR L 49 -7.768 -11.952 36.520 1.00 28.04 C +ATOM 765 CE1 TYR L 49 -5.580 -11.686 34.828 1.00 28.97 C +ATOM 766 CE2 TYR L 49 -6.511 -11.747 37.060 1.00 29.38 C +ATOM 767 CZ TYR L 49 -5.424 -11.619 36.214 1.00 29.83 C +ATOM 768 OH TYR L 49 -4.182 -11.416 36.755 1.00 31.60 O +ATOM 769 H TYR L 49 -8.431 -9.745 33.268 1.00 21.86 H +ATOM 770 HA TYR L 49 -11.012 -11.131 33.774 1.00 21.19 H +ATOM 771 HB3 TYR L 49 -9.286 -12.903 33.712 1.00 25.19 H +ATOM 772 HB2 TYR L 49 -9.969 -12.725 35.305 1.00 25.19 H +ATOM 773 HD1 TYR L 49 -6.970 -11.957 33.226 1.00 23.74 H +ATOM 774 HD2 TYR L 49 -8.609 -12.054 37.190 1.00 28.04 H +ATOM 775 HE1 TYR L 49 -4.731 -11.577 34.169 1.00 28.97 H +ATOM 776 HE2 TYR L 49 -6.386 -11.688 38.131 1.00 29.38 H +ATOM 777 HH TYR L 49 -4.249 -11.396 37.712 1.00 31.60 H +ATOM 778 N TYR L 50 -10.965 -10.223 36.286 1.00 19.42 N +ATOM 779 CA TYR L 50 -11.286 -9.255 37.362 1.00 16.43 C +ATOM 780 C TYR L 50 -11.592 -7.859 36.790 1.00 19.80 C +ATOM 781 O TYR L 50 -11.191 -6.828 37.366 1.00 18.13 O +ATOM 782 CB TYR L 50 -10.169 -9.158 38.411 1.00 19.48 C +ATOM 783 CG TYR L 50 -9.811 -10.451 39.130 1.00 18.21 C +ATOM 784 CD1 TYR L 50 -10.664 -11.564 39.123 1.00 23.35 C +ATOM 785 CD2 TYR L 50 -8.615 -10.544 39.843 1.00 19.38 C +ATOM 786 CE1 TYR L 50 -10.302 -12.751 39.792 1.00 20.76 C +ATOM 787 CE2 TYR L 50 -8.255 -11.711 40.517 1.00 21.66 C +ATOM 788 CZ TYR L 50 -9.100 -12.812 40.485 1.00 21.09 C +ATOM 789 OH TYR L 50 -8.734 -13.955 41.175 1.00 20.38 O +ATOM 790 H TYR L 50 -11.405 -11.132 36.312 1.00 19.42 H +ATOM 791 HA TYR L 50 -12.184 -9.609 37.868 1.00 16.43 H +ATOM 792 HB3 TYR L 50 -10.432 -8.398 39.147 1.00 19.48 H +ATOM 793 HB2 TYR L 50 -9.274 -8.746 37.946 1.00 19.48 H +ATOM 794 HD1 TYR L 50 -11.609 -11.517 38.602 1.00 23.35 H +ATOM 795 HD2 TYR L 50 -7.943 -9.700 39.882 1.00 19.38 H +ATOM 796 HE1 TYR L 50 -10.958 -13.608 39.764 1.00 20.76 H +ATOM 797 HE2 TYR L 50 -7.323 -11.755 41.060 1.00 21.66 H +ATOM 798 HH TYR L 50 -9.256 -14.698 40.864 1.00 20.38 H +ATOM 799 N ALA L 51 -12.294 -7.862 35.653 1.00 19.79 N +ATOM 800 CA ALA L 51 -12.775 -6.657 34.945 1.00 17.47 C +ATOM 801 C ALA L 51 -11.683 -5.802 34.289 1.00 19.40 C +ATOM 802 O ALA L 51 -11.924 -5.218 33.237 1.00 20.35 O +ATOM 803 CB ALA L 51 -13.652 -5.797 35.867 1.00 20.87 C +ATOM 804 H ALA L 51 -12.535 -8.737 35.211 1.00 19.79 H +ATOM 805 HA ALA L 51 -13.421 -7.007 34.140 1.00 17.47 H +ATOM 806 HB1 ALA L 51 -13.995 -4.916 35.325 1.00 20.87 H +ATOM 807 HB2 ALA L 51 -14.513 -6.378 36.196 1.00 20.87 H +ATOM 808 HB3 ALA L 51 -13.071 -5.486 36.735 1.00 20.87 H +ATOM 809 N SER L 52 -10.502 -5.706 34.903 1.00 21.50 N +ATOM 810 CA SER L 52 -9.473 -4.785 34.410 1.00 19.28 C +ATOM 811 C SER L 52 -8.045 -5.331 34.303 1.00 22.98 C +ATOM 812 O SER L 52 -7.181 -4.647 33.752 1.00 26.45 O +ATOM 813 CB SER L 52 -9.467 -3.496 35.234 1.00 20.95 C +ATOM 814 OG SER L 52 -9.275 -3.781 36.603 1.00 20.62 O +ATOM 815 H SER L 52 -10.309 -6.272 35.717 1.00 21.50 H +ATOM 816 HA SER L 52 -9.771 -4.503 33.400 1.00 19.28 H +ATOM 817 HB3 SER L 52 -10.416 -2.976 35.101 1.00 20.95 H +ATOM 818 HB2 SER L 52 -8.667 -2.845 34.883 1.00 20.95 H +ATOM 819 HG SER L 52 -9.986 -4.346 36.915 1.00 20.62 H +ATOM 820 N ASN L 53 -7.779 -6.521 34.847 1.00 20.46 N +ATOM 821 CA ASN L 53 -6.428 -7.082 34.803 1.00 22.86 C +ATOM 822 C ASN L 53 -6.142 -7.688 33.436 1.00 21.47 C +ATOM 823 O ASN L 53 -6.863 -8.581 32.991 1.00 22.63 O +ATOM 824 CB ASN L 53 -6.225 -8.159 35.882 1.00 22.51 C +ATOM 825 CG ASN L 53 -6.228 -7.599 37.295 1.00 27.84 C +ATOM 826 OD1 ASN L 53 -6.290 -8.493 38.274 1.00 26.42 O +ATOM 827 ND2 ASN L 53 -6.154 -6.391 37.509 1.00 29.83 N +ATOM 828 H ASN L 53 -8.515 -7.047 35.297 1.00 20.46 H +ATOM 829 HA ASN L 53 -5.714 -6.277 34.980 1.00 22.86 H +ATOM 830 HB3 ASN L 53 -5.285 -8.680 35.701 1.00 22.51 H +ATOM 831 HB2 ASN L 53 -7.005 -8.915 35.790 1.00 22.51 H +ATOM 832 HD22 ASN L 53 -6.158 -6.045 38.458 1.00 29.83 H +ATOM 833 HD21 ASN L 53 -6.089 -5.744 36.736 1.00 29.83 H +ATOM 834 N ARG L 54 -5.097 -7.205 32.767 1.00 22.37 N +ATOM 835 CA ARG L 54 -4.645 -7.844 31.525 1.00 24.03 C +ATOM 836 C ARG L 54 -3.961 -9.149 31.881 1.00 26.11 C +ATOM 837 O ARG L 54 -3.149 -9.188 32.813 1.00 28.60 O +ATOM 838 CB ARG L 54 -3.639 -6.974 30.767 1.00 27.75 C +ATOM 839 CG ARG L 54 -4.188 -5.793 30.017 1.00 37.72 C +ATOM 840 CD ARG L 54 -3.066 -5.176 29.164 1.00 36.80 C +ATOM 841 NE ARG L 54 -3.340 -3.790 28.789 1.00 38.89 N +ATOM 842 CZ ARG L 54 -2.968 -2.720 29.488 1.00 41.76 C +ATOM 843 NH1 ARG L 54 -2.294 -2.850 30.630 1.00 43.43 N +ATOM 844 NH2 ARG L 54 -3.267 -1.510 29.038 1.00 42.31 N +ATOM 845 H ARG L 54 -4.608 -6.392 33.113 1.00 22.37 H +ATOM 846 HA ARG L 54 -5.505 -8.046 30.886 1.00 24.03 H +ATOM 847 HB3 ARG L 54 -3.069 -7.600 30.081 1.00 27.75 H +ATOM 848 HB2 ARG L 54 -2.868 -6.633 31.458 1.00 27.75 H +ATOM 849 HG3 ARG L 54 -4.555 -5.051 30.726 1.00 37.72 H +ATOM 850 HG2 ARG L 54 -5.000 -6.121 29.367 1.00 37.72 H +ATOM 851 HD3 ARG L 54 -2.925 -5.774 28.264 1.00 36.80 H +ATOM 852 HD2 ARG L 54 -2.126 -5.224 29.713 1.00 36.80 H +ATOM 853 HE ARG L 54 -3.853 -3.676 27.927 1.00 38.89 H +ATOM 854 HH12 ARG L 54 -2.018 -2.029 31.150 1.00 43.43 H +ATOM 855 HH11 ARG L 54 -2.059 -3.769 30.976 1.00 43.43 H +ATOM 856 HH22 ARG L 54 -2.988 -0.693 29.562 1.00 42.31 H +ATOM 857 HH21 ARG L 54 -3.774 -1.405 28.171 1.00 42.31 H +ATOM 858 N TYR L 55 -4.286 -10.211 31.150 1.00 26.15 N +ATOM 859 CA TYR L 55 -3.596 -11.485 31.305 1.00 27.45 C +ATOM 860 C TYR L 55 -2.226 -11.373 30.636 1.00 30.28 C +ATOM 861 O TYR L 55 -1.994 -10.479 29.809 1.00 30.11 O +ATOM 862 CB TYR L 55 -4.427 -12.633 30.702 1.00 27.61 C +ATOM 863 CG TYR L 55 -3.871 -14.027 30.953 1.00 25.23 C +ATOM 864 CD1 TYR L 55 -3.928 -14.597 32.221 1.00 27.58 C +ATOM 865 CD2 TYR L 55 -3.325 -14.787 29.918 1.00 31.43 C +ATOM 866 CE1 TYR L 55 -3.436 -15.871 32.461 1.00 28.73 C +ATOM 867 CE2 TYR L 55 -2.818 -16.083 30.151 1.00 28.34 C +ATOM 868 CZ TYR L 55 -2.886 -16.610 31.423 1.00 28.29 C +ATOM 869 OH TYR L 55 -2.400 -17.872 31.688 1.00 28.67 O +ATOM 870 H TYR L 55 -5.027 -10.146 30.467 1.00 26.15 H +ATOM 871 HA TYR L 55 -3.452 -11.678 32.368 1.00 27.45 H +ATOM 872 HB3 TYR L 55 -4.534 -12.475 29.629 1.00 27.61 H +ATOM 873 HB2 TYR L 55 -5.447 -12.578 31.082 1.00 27.61 H +ATOM 874 HD1 TYR L 55 -4.362 -14.045 33.042 1.00 27.58 H +ATOM 875 HD2 TYR L 55 -3.285 -14.385 28.916 1.00 31.43 H +ATOM 876 HE1 TYR L 55 -3.481 -16.289 33.456 1.00 28.73 H +ATOM 877 HE2 TYR L 55 -2.384 -16.647 29.339 1.00 28.34 H +ATOM 878 HH TYR L 55 -2.520 -18.073 32.619 1.00 28.67 H +ATOM 879 N THR L 56 -1.312 -12.267 31.000 1.00 32.33 N +ATOM 880 CA THR L 56 0.056 -12.218 30.480 1.00 39.22 C +ATOM 881 C THR L 56 0.129 -12.344 28.972 1.00 37.56 C +ATOM 882 O THR L 56 -0.640 -13.082 28.357 1.00 37.21 O +ATOM 883 CB THR L 56 0.942 -13.292 31.115 1.00 43.58 C +ATOM 884 OG1 THR L 56 0.244 -14.547 31.118 1.00 44.93 O +ATOM 885 CG2 THR L 56 1.267 -12.891 32.523 1.00 41.91 C +ATOM 886 H THR L 56 -1.555 -13.002 31.649 1.00 32.33 H +ATOM 887 HA THR L 56 0.474 -11.248 30.748 1.00 39.22 H +ATOM 888 HB THR L 56 1.864 -13.389 30.542 1.00 43.58 H +ATOM 889 HG1 THR L 56 0.033 -14.798 30.216 1.00 44.93 H +ATOM 890 HG21 THR L 56 1.898 -13.652 32.982 1.00 41.91 H +ATOM 891 HG22 THR L 56 1.795 -11.937 32.517 1.00 41.91 H +ATOM 892 HG23 THR L 56 0.345 -12.792 33.095 1.00 41.91 H +ATOM 893 N GLY L 57 1.051 -11.592 28.382 1.00 41.05 N +ATOM 894 CA GLY L 57 1.260 -11.634 26.947 1.00 40.14 C +ATOM 895 C GLY L 57 0.307 -10.746 26.178 1.00 37.84 C +ATOM 896 O GLY L 57 0.571 -10.440 25.022 1.00 42.24 O +ATOM 897 H GLY L 57 1.626 -10.972 28.934 1.00 41.05 H +ATOM 898 HA3 GLY L 57 1.160 -12.661 26.597 1.00 40.14 H +ATOM 899 HA2 GLY L 57 2.286 -11.344 26.722 1.00 40.14 H +ATOM 900 N VAL L 58 -0.790 -10.334 26.822 1.00 33.37 N +ATOM 901 CA VAL L 58 -1.840 -9.525 26.186 1.00 31.85 C +ATOM 902 C VAL L 58 -1.359 -8.083 25.937 1.00 28.18 C +ATOM 903 O VAL L 58 -0.948 -7.391 26.879 1.00 27.11 O +ATOM 904 CB VAL L 58 -3.154 -9.537 27.024 1.00 30.95 C +ATOM 905 CG1 VAL L 58 -4.218 -8.608 26.428 1.00 31.18 C +ATOM 906 CG2 VAL L 58 -3.694 -10.963 27.149 1.00 31.00 C +ATOM 907 H VAL L 58 -0.927 -10.577 27.793 1.00 33.37 H +ATOM 908 HA VAL L 58 -2.061 -9.972 25.217 1.00 31.85 H +ATOM 909 HB VAL L 58 -2.917 -9.178 28.026 1.00 30.95 H +ATOM 910 HG11 VAL L 58 -5.118 -8.645 27.041 1.00 31.18 H +ATOM 911 HG12 VAL L 58 -3.837 -7.587 26.404 1.00 31.18 H +ATOM 912 HG13 VAL L 58 -4.456 -8.930 25.414 1.00 31.18 H +ATOM 913 HG21 VAL L 58 -4.612 -10.954 27.737 1.00 31.00 H +ATOM 914 HG22 VAL L 58 -3.903 -11.361 26.156 1.00 31.00 H +ATOM 915 HG23 VAL L 58 -2.953 -11.591 27.643 1.00 31.00 H +ATOM 916 N PRO L 59 -1.405 -7.632 24.667 1.00 30.57 N +ATOM 917 CA PRO L 59 -0.913 -6.303 24.294 1.00 32.07 C +ATOM 918 C PRO L 59 -1.605 -5.177 25.054 1.00 31.34 C +ATOM 919 O PRO L 59 -2.781 -5.300 25.419 1.00 28.81 O +ATOM 920 CB PRO L 59 -1.264 -6.205 22.809 1.00 31.49 C +ATOM 921 CG PRO L 59 -1.344 -7.604 22.349 1.00 35.53 C +ATOM 922 CD PRO L 59 -1.926 -8.359 23.497 1.00 29.47 C +ATOM 923 HA PRO L 59 0.167 -6.246 24.433 1.00 32.07 H +ATOM 924 HB3 PRO L 59 -0.458 -5.696 22.280 1.00 31.49 H +ATOM 925 HB2 PRO L 59 -2.240 -5.732 22.699 1.00 31.49 H +ATOM 926 HG3 PRO L 59 -0.340 -7.975 22.144 1.00 35.53 H +ATOM 927 HG2 PRO L 59 -2.020 -7.666 21.496 1.00 35.53 H +ATOM 928 HD2 PRO L 59 -3.012 -8.270 23.473 1.00 29.47 H +ATOM 929 HD3 PRO L 59 -1.529 -9.374 23.498 1.00 29.47 H +ATOM 930 N ASP L 60 -0.853 -4.101 25.279 1.00 26.95 N +ATOM 931 CA ASP L 60 -1.308 -2.883 25.934 1.00 28.99 C +ATOM 932 C ASP L 60 -2.546 -2.244 25.311 1.00 24.55 C +ATOM 933 O ASP L 60 -3.285 -1.529 25.990 1.00 24.13 O +ATOM 934 CB ASP L 60 -0.171 -1.853 25.926 1.00 35.72 C +ATOM 935 CG ASP L 60 0.840 -2.078 27.039 1.00 42.81 C +ATOM 936 OD1 ASP L 60 0.605 -2.931 27.924 1.00 43.80 O +ATOM 937 OD2 ASP L 60 1.873 -1.379 27.033 1.00 46.69 O +ATOM 938 H ASP L 60 0.114 -4.091 24.987 1.00 26.95 H +ATOM 939 HA ASP L 60 -1.538 -3.124 26.972 1.00 28.99 H +ATOM 940 HB3 ASP L 60 -0.590 -0.851 26.014 1.00 35.72 H +ATOM 941 HB2 ASP L 60 0.338 -1.883 24.963 1.00 35.72 H +ATOM 942 N ARG L 61 -2.764 -2.483 24.018 1.00 25.20 N +ATOM 943 CA ARG L 61 -3.918 -1.896 23.338 1.00 24.61 C +ATOM 944 C ARG L 61 -5.264 -2.414 23.854 1.00 24.18 C +ATOM 945 O ARG L 61 -6.285 -1.764 23.621 1.00 22.59 O +ATOM 946 CB ARG L 61 -3.807 -2.004 21.803 1.00 24.81 C +ATOM 947 CG ARG L 61 -3.966 -3.394 21.225 1.00 27.55 C +ATOM 948 CD ARG L 61 -3.866 -3.360 19.699 1.00 25.72 C +ATOM 949 NE ARG L 61 -3.865 -4.696 19.115 1.00 27.54 N +ATOM 950 CZ ARG L 61 -2.812 -5.508 19.103 1.00 31.49 C +ATOM 951 NH1 ARG L 61 -1.653 -5.113 19.635 1.00 28.00 N +ATOM 952 NH2 ARG L 61 -2.907 -6.711 18.544 1.00 28.05 N +ATOM 953 H ARG L 61 -2.130 -3.074 23.500 1.00 25.20 H +ATOM 954 HA ARG L 61 -3.895 -0.831 23.569 1.00 24.61 H +ATOM 955 HB3 ARG L 61 -2.852 -1.588 21.481 1.00 24.81 H +ATOM 956 HB2 ARG L 61 -4.536 -1.337 21.342 1.00 24.81 H +ATOM 957 HG3 ARG L 61 -4.935 -3.800 21.516 1.00 27.55 H +ATOM 958 HG2 ARG L 61 -3.188 -4.045 21.625 1.00 27.55 H +ATOM 959 HD3 ARG L 61 -2.956 -2.836 19.407 1.00 25.72 H +ATOM 960 HD2 ARG L 61 -4.701 -2.788 19.294 1.00 25.72 H +ATOM 961 HE ARG L 61 -4.737 -4.993 18.701 1.00 27.54 H +ATOM 962 HH12 ARG L 61 -0.855 -5.732 19.624 1.00 28.00 H +ATOM 963 HH11 ARG L 61 -1.574 -4.195 20.048 1.00 28.00 H +ATOM 964 HH22 ARG L 61 -2.107 -7.328 18.535 1.00 28.05 H +ATOM 965 HH21 ARG L 61 -3.779 -7.008 18.129 1.00 28.05 H +ATOM 966 N PHE L 62 -5.250 -3.558 24.560 1.00 22.21 N +ATOM 967 CA PHE L 62 -6.451 -4.156 25.145 1.00 22.60 C +ATOM 968 C PHE L 62 -6.578 -3.751 26.604 1.00 25.40 C +ATOM 969 O PHE L 62 -5.656 -3.970 27.395 1.00 24.82 O +ATOM 970 CB PHE L 62 -6.415 -5.694 25.067 1.00 23.69 C +ATOM 971 CG PHE L 62 -6.336 -6.240 23.668 1.00 25.37 C +ATOM 972 CD1 PHE L 62 -7.459 -6.272 22.854 1.00 25.54 C +ATOM 973 CD2 PHE L 62 -5.138 -6.745 23.171 1.00 27.05 C +ATOM 974 CE1 PHE L 62 -7.388 -6.790 21.558 1.00 25.22 C +ATOM 975 CE2 PHE L 62 -5.060 -7.262 21.869 1.00 30.19 C +ATOM 976 CZ PHE L 62 -6.198 -7.283 21.066 1.00 23.41 C +ATOM 977 H PHE L 62 -4.380 -4.049 24.709 1.00 22.21 H +ATOM 978 HA PHE L 62 -7.325 -3.796 24.602 1.00 22.60 H +ATOM 979 HB3 PHE L 62 -7.295 -6.102 25.565 1.00 23.69 H +ATOM 980 HB2 PHE L 62 -5.571 -6.065 25.648 1.00 23.69 H +ATOM 981 HD1 PHE L 62 -8.402 -5.894 23.220 1.00 25.54 H +ATOM 982 HD2 PHE L 62 -4.253 -6.742 23.790 1.00 27.05 H +ATOM 983 HE1 PHE L 62 -8.269 -6.806 20.934 1.00 25.22 H +ATOM 984 HE2 PHE L 62 -4.121 -7.641 21.494 1.00 30.19 H +ATOM 985 HZ PHE L 62 -6.152 -7.682 20.064 1.00 23.41 H +ATOM 986 N THR L 63 -7.717 -3.163 26.961 1.00 21.72 N +ATOM 987 CA THR L 63 -8.011 -2.836 28.358 1.00 23.34 C +ATOM 988 C THR L 63 -9.451 -3.201 28.708 1.00 22.50 C +ATOM 989 O THR L 63 -10.301 -3.340 27.826 1.00 24.01 O +ATOM 990 CB THR L 63 -7.773 -1.334 28.688 1.00 26.61 C +ATOM 991 OG1 THR L 63 -8.678 -0.522 27.929 1.00 22.64 O +ATOM 992 CG2 THR L 63 -6.338 -0.896 28.385 1.00 25.48 C +ATOM 993 H THR L 63 -8.406 -2.930 26.260 1.00 21.72 H +ATOM 994 HA THR L 63 -7.350 -3.429 28.990 1.00 23.34 H +ATOM 995 HB THR L 63 -7.969 -1.175 29.748 1.00 26.61 H +ATOM 996 HG1 THR L 63 -9.582 -0.757 28.151 1.00 22.64 H +ATOM 997 HG21 THR L 63 -6.220 0.159 28.631 1.00 25.48 H +ATOM 998 HG22 THR L 63 -5.643 -1.488 28.981 1.00 25.48 H +ATOM 999 HG23 THR L 63 -6.127 -1.047 27.326 1.00 25.48 H +ATOM 1000 N GLY L 64 -9.713 -3.381 29.997 1.00 23.38 N +ATOM 1001 CA GLY L 64 -11.077 -3.524 30.495 1.00 24.13 C +ATOM 1002 C GLY L 64 -11.296 -2.592 31.674 1.00 21.51 C +ATOM 1003 O GLY L 64 -10.353 -2.243 32.382 1.00 20.49 O +ATOM 1004 H GLY L 64 -8.957 -3.422 30.665 1.00 23.38 H +ATOM 1005 HA3 GLY L 64 -11.242 -4.554 30.811 1.00 24.13 H +ATOM 1006 HA2 GLY L 64 -11.781 -3.276 29.701 1.00 24.13 H +ATOM 1007 N SER L 65 -12.539 -2.177 31.882 1.00 19.96 N +ATOM 1008 CA SER L 65 -12.895 -1.380 33.052 1.00 21.15 C +ATOM 1009 C SER L 65 -14.311 -1.692 33.495 1.00 20.15 C +ATOM 1010 O SER L 65 -15.072 -2.347 32.776 1.00 22.36 O +ATOM 1011 CB SER L 65 -12.747 0.124 32.765 1.00 26.77 C +ATOM 1012 OG SER L 65 -13.649 0.532 31.752 1.00 29.91 O +ATOM 1013 H SER L 65 -13.267 -2.411 31.222 1.00 19.96 H +ATOM 1014 HA SER L 65 -12.217 -1.642 33.864 1.00 21.15 H +ATOM 1015 HB3 SER L 65 -11.726 0.334 32.448 1.00 26.77 H +ATOM 1016 HB2 SER L 65 -12.945 0.689 33.676 1.00 26.77 H +ATOM 1017 HG SER L 65 -13.468 0.043 30.946 1.00 29.91 H +ATOM 1018 N GLY L 66 -14.656 -1.222 34.689 1.00 26.32 N +ATOM 1019 CA GLY L 66 -16.004 -1.376 35.213 1.00 23.52 C +ATOM 1020 C GLY L 66 -16.083 -2.156 36.507 1.00 20.79 C +ATOM 1021 O GLY L 66 -15.174 -2.905 36.869 1.00 22.02 O +ATOM 1022 H GLY L 66 -13.974 -0.743 35.259 1.00 26.32 H +ATOM 1023 HA3 GLY L 66 -16.631 -1.858 34.462 1.00 23.52 H +ATOM 1024 HA2 GLY L 66 -16.450 -0.392 35.357 1.00 23.52 H +ATOM 1025 N TYR L 67 -17.200 -1.980 37.193 1.00 22.24 N +ATOM 1026 CA TYR L 67 -17.471 -2.659 38.447 1.00 25.46 C +ATOM 1027 C TYR L 67 -18.972 -2.663 38.617 1.00 27.81 C +ATOM 1028 O TYR L 67 -19.612 -1.621 38.441 1.00 30.01 O +ATOM 1029 CB TYR L 67 -16.830 -1.928 39.634 1.00 27.21 C +ATOM 1030 CG TYR L 67 -17.052 -2.658 40.945 1.00 27.77 C +ATOM 1031 CD1 TYR L 67 -16.103 -3.558 41.429 1.00 27.37 C +ATOM 1032 CD2 TYR L 67 -18.229 -2.476 41.676 1.00 26.22 C +ATOM 1033 CE1 TYR L 67 -16.314 -4.252 42.616 1.00 28.69 C +ATOM 1034 CE2 TYR L 67 -18.452 -3.166 42.860 1.00 29.32 C +ATOM 1035 CZ TYR L 67 -17.487 -4.052 43.321 1.00 29.35 C +ATOM 1036 OH TYR L 67 -17.696 -4.736 44.491 1.00 31.95 O +ATOM 1037 H TYR L 67 -17.910 -1.350 36.848 1.00 22.24 H +ATOM 1038 HA TYR L 67 -17.101 -3.683 38.400 1.00 25.46 H +ATOM 1039 HB3 TYR L 67 -17.242 -0.921 39.705 1.00 27.21 H +ATOM 1040 HB2 TYR L 67 -15.760 -1.818 39.457 1.00 27.21 H +ATOM 1041 HD1 TYR L 67 -15.188 -3.725 40.880 1.00 27.37 H +ATOM 1042 HD2 TYR L 67 -18.984 -1.789 41.322 1.00 26.22 H +ATOM 1043 HE1 TYR L 67 -15.565 -4.940 42.980 1.00 28.69 H +ATOM 1044 HE2 TYR L 67 -19.368 -3.011 43.411 1.00 29.32 H +ATOM 1045 HH TYR L 67 -16.941 -5.301 44.671 1.00 31.95 H +ATOM 1046 N GLY L 68 -19.528 -3.829 38.935 1.00 21.09 N +ATOM 1047 CA GLY L 68 -20.930 -3.943 39.329 1.00 21.64 C +ATOM 1048 C GLY L 68 -21.769 -4.518 38.211 1.00 24.97 C +ATOM 1049 O GLY L 68 -21.841 -5.731 38.050 1.00 23.02 O +ATOM 1050 H GLY L 68 -18.977 -4.675 38.909 1.00 21.09 H +ATOM 1051 HA3 GLY L 68 -21.312 -2.959 39.600 1.00 21.64 H +ATOM 1052 HA2 GLY L 68 -21.009 -4.583 40.208 1.00 21.64 H +ATOM 1053 N THR L 69 -22.391 -3.639 37.422 1.00 24.22 N +ATOM 1054 CA THR L 69 -23.201 -4.066 36.282 1.00 23.38 C +ATOM 1055 C THR L 69 -22.655 -3.606 34.920 1.00 25.94 C +ATOM 1056 O THR L 69 -22.911 -4.254 33.907 1.00 26.95 O +ATOM 1057 CB THR L 69 -24.665 -3.584 36.409 1.00 24.59 C +ATOM 1058 OG1 THR L 69 -24.683 -2.160 36.499 1.00 23.62 O +ATOM 1059 CG2 THR L 69 -25.337 -4.181 37.650 1.00 27.98 C +ATOM 1060 H THR L 69 -22.309 -2.649 37.605 1.00 24.22 H +ATOM 1061 HA THR L 69 -23.214 -5.156 36.279 1.00 23.38 H +ATOM 1062 HB THR L 69 -25.219 -3.891 35.522 1.00 24.59 H +ATOM 1063 HG1 THR L 69 -24.507 -1.782 35.634 1.00 23.62 H +ATOM 1064 HG21 THR L 69 -26.365 -3.825 37.714 1.00 27.98 H +ATOM 1065 HG22 THR L 69 -25.334 -5.269 37.578 1.00 27.98 H +ATOM 1066 HG23 THR L 69 -24.791 -3.875 38.542 1.00 27.98 H +ATOM 1067 N ASP L 70 -21.910 -2.500 34.897 1.00 22.84 N +ATOM 1068 CA ASP L 70 -21.477 -1.897 33.623 1.00 25.77 C +ATOM 1069 C ASP L 70 -20.000 -2.097 33.351 1.00 23.67 C +ATOM 1070 O ASP L 70 -19.161 -1.650 34.125 1.00 26.46 O +ATOM 1071 CB ASP L 70 -21.773 -0.391 33.598 1.00 28.59 C +ATOM 1072 CG ASP L 70 -23.252 -0.072 33.691 1.00 35.65 C +ATOM 1073 OD1 ASP L 70 -24.094 -0.994 33.612 1.00 34.92 O +ATOM 1074 OD2 ASP L 70 -23.566 1.128 33.839 1.00 40.19 O +ATOM 1075 H ASP L 70 -21.632 -2.060 35.763 1.00 22.84 H +ATOM 1076 HA ASP L 70 -22.038 -2.367 32.816 1.00 25.77 H +ATOM 1077 HB3 ASP L 70 -21.366 0.043 32.685 1.00 28.59 H +ATOM 1078 HB2 ASP L 70 -21.246 0.095 34.419 1.00 28.59 H +ATOM 1079 N PHE L 71 -19.692 -2.741 32.230 1.00 21.59 N +ATOM 1080 CA PHE L 71 -18.313 -3.112 31.901 1.00 23.35 C +ATOM 1081 C PHE L 71 -17.984 -2.735 30.466 1.00 24.48 C +ATOM 1082 O PHE L 71 -18.839 -2.815 29.576 1.00 22.97 O +ATOM 1083 CB PHE L 71 -18.066 -4.610 32.142 1.00 19.61 C +ATOM 1084 CG PHE L 71 -18.331 -5.044 33.570 1.00 20.92 C +ATOM 1085 CD1 PHE L 71 -17.335 -4.954 34.544 1.00 21.65 C +ATOM 1086 CD2 PHE L 71 -19.588 -5.515 33.938 1.00 19.52 C +ATOM 1087 CE1 PHE L 71 -17.579 -5.340 35.858 1.00 18.82 C +ATOM 1088 CE2 PHE L 71 -19.847 -5.908 35.248 1.00 17.75 C +ATOM 1089 CZ PHE L 71 -18.846 -5.811 36.216 1.00 16.39 C +ATOM 1090 H PHE L 71 -20.419 -2.990 31.574 1.00 21.59 H +ATOM 1091 HA PHE L 71 -17.648 -2.551 32.557 1.00 23.35 H +ATOM 1092 HB3 PHE L 71 -17.038 -4.855 31.874 1.00 19.61 H +ATOM 1093 HB2 PHE L 71 -18.690 -5.193 31.465 1.00 19.61 H +ATOM 1094 HD1 PHE L 71 -16.356 -4.580 34.282 1.00 21.65 H +ATOM 1095 HD2 PHE L 71 -20.377 -5.579 33.203 1.00 19.52 H +ATOM 1096 HE1 PHE L 71 -16.792 -5.275 36.595 1.00 18.82 H +ATOM 1097 HE2 PHE L 71 -20.822 -6.288 35.515 1.00 17.75 H +ATOM 1098 HZ PHE L 71 -19.047 -6.098 37.238 1.00 16.39 H +ATOM 1099 N THR L 72 -16.742 -2.313 30.264 1.00 22.53 N +ATOM 1100 CA THR L 72 -16.285 -1.822 28.972 1.00 21.99 C +ATOM 1101 C THR L 72 -14.978 -2.503 28.604 1.00 23.77 C +ATOM 1102 O THR L 72 -14.057 -2.589 29.424 1.00 25.20 O +ATOM 1103 CB THR L 72 -16.088 -0.296 29.006 1.00 23.88 C +ATOM 1104 OG1 THR L 72 -17.295 0.327 29.461 1.00 24.52 O +ATOM 1105 CG2 THR L 72 -15.763 0.247 27.616 1.00 27.08 C +ATOM 1106 H THR L 72 -16.075 -2.325 31.022 1.00 22.53 H +ATOM 1107 HA THR L 72 -17.034 -2.064 28.218 1.00 21.99 H +ATOM 1108 HB THR L 72 -15.275 -0.051 29.689 1.00 23.88 H +ATOM 1109 HG1 THR L 72 -17.506 0.011 30.342 1.00 24.52 H +ATOM 1110 HG21 THR L 72 -15.629 1.327 27.670 1.00 27.08 H +ATOM 1111 HG22 THR L 72 -14.846 -0.215 27.250 1.00 27.08 H +ATOM 1112 HG23 THR L 72 -16.582 0.016 26.935 1.00 27.08 H +ATOM 1113 N PHE L 73 -14.920 -2.991 27.369 1.00 21.51 N +ATOM 1114 CA PHE L 73 -13.707 -3.577 26.803 1.00 20.02 C +ATOM 1115 C PHE L 73 -13.301 -2.680 25.647 1.00 22.78 C +ATOM 1116 O PHE L 73 -14.127 -2.370 24.785 1.00 22.62 O +ATOM 1117 CB PHE L 73 -13.995 -4.998 26.300 1.00 21.22 C +ATOM 1118 CG PHE L 73 -12.851 -5.627 25.545 1.00 19.76 C +ATOM 1119 CD1 PHE L 73 -11.818 -6.274 26.231 1.00 21.92 C +ATOM 1120 CD2 PHE L 73 -12.814 -5.583 24.157 1.00 20.48 C +ATOM 1121 CE1 PHE L 73 -10.757 -6.856 25.546 1.00 23.92 C +ATOM 1122 CE2 PHE L 73 -11.749 -6.158 23.454 1.00 24.96 C +ATOM 1123 CZ PHE L 73 -10.719 -6.793 24.151 1.00 22.99 C +ATOM 1124 H PHE L 73 -15.738 -2.966 26.777 1.00 21.51 H +ATOM 1125 HA PHE L 73 -12.917 -3.599 27.554 1.00 20.02 H +ATOM 1126 HB3 PHE L 73 -14.882 -4.984 25.666 1.00 21.22 H +ATOM 1127 HB2 PHE L 73 -14.263 -5.633 27.145 1.00 21.22 H +ATOM 1128 HD1 PHE L 73 -11.836 -6.327 27.310 1.00 21.92 H +ATOM 1129 HD2 PHE L 73 -13.612 -5.102 23.611 1.00 20.48 H +ATOM 1130 HE1 PHE L 73 -9.969 -7.353 26.092 1.00 23.92 H +ATOM 1131 HE2 PHE L 73 -11.725 -6.110 22.375 1.00 24.96 H +ATOM 1132 HZ PHE L 73 -9.894 -7.235 23.613 1.00 22.99 H +ATOM 1133 N THR L 74 -12.032 -2.279 25.627 1.00 22.56 N +ATOM 1134 CA THR L 74 -11.528 -1.336 24.637 1.00 24.07 C +ATOM 1135 C THR L 74 -10.275 -1.863 23.916 1.00 25.43 C +ATOM 1136 O THR L 74 -9.359 -2.392 24.539 1.00 23.89 O +ATOM 1137 CB THR L 74 -11.203 0.039 25.308 1.00 24.70 C +ATOM 1138 OG1 THR L 74 -12.374 0.560 25.965 1.00 25.09 O +ATOM 1139 CG2 THR L 74 -10.713 1.047 24.297 1.00 24.43 C +ATOM 1140 H THR L 74 -11.381 -2.630 26.314 1.00 22.56 H +ATOM 1141 HA THR L 74 -12.307 -1.176 23.892 1.00 24.07 H +ATOM 1142 HB THR L 74 -10.423 -0.113 26.054 1.00 24.70 H +ATOM 1143 HG1 THR L 74 -12.665 -0.058 26.640 1.00 25.09 H +ATOM 1144 HG21 THR L 74 -10.497 1.990 24.799 1.00 24.43 H +ATOM 1145 HG22 THR L 74 -9.806 0.674 23.821 1.00 24.43 H +ATOM 1146 HG23 THR L 74 -11.481 1.206 23.540 1.00 24.43 H +ATOM 1147 N ILE L 75 -10.245 -1.716 22.598 1.00 23.71 N +ATOM 1148 CA ILE L 75 -8.999 -1.854 21.860 1.00 22.33 C +ATOM 1149 C ILE L 75 -8.652 -0.436 21.393 1.00 20.78 C +ATOM 1150 O ILE L 75 -9.394 0.163 20.618 1.00 22.46 O +ATOM 1151 CB ILE L 75 -9.095 -2.827 20.651 1.00 21.28 C +ATOM 1152 CG1 ILE L 75 -9.874 -4.113 21.008 1.00 21.76 C +ATOM 1153 CG2 ILE L 75 -7.689 -3.162 20.156 1.00 21.92 C +ATOM 1154 CD1 ILE L 75 -10.165 -5.037 19.792 1.00 23.06 C +ATOM 1155 H ILE L 75 -11.094 -1.505 22.094 1.00 23.71 H +ATOM 1156 HA ILE L 75 -8.221 -2.205 22.538 1.00 22.33 H +ATOM 1157 HB ILE L 75 -9.627 -2.319 19.847 1.00 21.28 H +ATOM 1158 HG13 ILE L 75 -10.814 -3.844 21.490 1.00 21.76 H +ATOM 1159 HG12 ILE L 75 -9.321 -4.672 21.763 1.00 21.76 H +ATOM 1160 HG21 ILE L 75 -7.755 -3.844 19.308 1.00 21.92 H +ATOM 1161 HG22 ILE L 75 -7.184 -2.247 19.847 1.00 21.92 H +ATOM 1162 HG23 ILE L 75 -7.124 -3.635 20.959 1.00 21.92 H +ATOM 1163 HD11 ILE L 75 -10.714 -5.917 20.127 1.00 23.06 H +ATOM 1164 HD12 ILE L 75 -10.761 -4.495 19.058 1.00 23.06 H +ATOM 1165 HD13 ILE L 75 -9.224 -5.348 19.338 1.00 23.06 H +ATOM 1166 N SER L 76 -7.544 0.105 21.893 1.00 22.78 N +ATOM 1167 CA SER L 76 -7.211 1.520 21.682 1.00 24.91 C +ATOM 1168 C SER L 76 -6.943 1.844 20.216 1.00 26.64 C +ATOM 1169 O SER L 76 -7.461 2.835 19.679 1.00 27.37 O +ATOM 1170 CB SER L 76 -6.019 1.923 22.549 1.00 26.92 C +ATOM 1171 OG SER L 76 -4.903 1.097 22.268 1.00 27.84 O +ATOM 1172 H SER L 76 -6.906 -0.461 22.434 1.00 22.78 H +ATOM 1173 HA SER L 76 -8.068 2.113 22.001 1.00 24.91 H +ATOM 1174 HB3 SER L 76 -6.286 1.826 23.601 1.00 26.92 H +ATOM 1175 HB2 SER L 76 -5.760 2.963 22.350 1.00 26.92 H +ATOM 1176 HG SER L 76 -4.162 1.361 22.819 1.00 27.84 H +ATOM 1177 N THR L 77 -6.127 1.006 19.580 1.00 26.14 N +ATOM 1178 CA THR L 77 -5.816 1.118 18.161 1.00 28.54 C +ATOM 1179 C THR L 77 -5.895 -0.277 17.580 1.00 24.35 C +ATOM 1180 O THR L 77 -4.973 -1.073 17.750 1.00 24.08 O +ATOM 1181 CB THR L 77 -4.387 1.693 17.914 1.00 31.83 C +ATOM 1182 OG1 THR L 77 -3.411 0.868 18.574 1.00 32.67 O +ATOM 1183 CG2 THR L 77 -4.276 3.102 18.436 1.00 31.09 C +ATOM 1184 H THR L 77 -5.690 0.247 20.083 1.00 26.14 H +ATOM 1185 HA THR L 77 -6.554 1.757 17.676 1.00 28.54 H +ATOM 1186 HB THR L 77 -4.185 1.694 16.843 1.00 31.83 H +ATOM 1187 HG1 THR L 77 -3.660 -0.055 18.486 1.00 32.67 H +ATOM 1188 HG21 THR L 77 -3.270 3.480 18.252 1.00 31.09 H +ATOM 1189 HG22 THR L 77 -5.001 3.737 17.927 1.00 31.09 H +ATOM 1190 HG23 THR L 77 -4.476 3.110 19.507 1.00 31.09 H +ATOM 1191 N VAL L 78 -7.003 -0.585 16.910 1.00 25.11 N +ATOM 1192 CA VAL L 78 -7.232 -1.953 16.422 1.00 24.03 C +ATOM 1193 C VAL L 78 -6.254 -2.315 15.293 1.00 24.01 C +ATOM 1194 O VAL L 78 -5.901 -1.479 14.455 1.00 24.27 O +ATOM 1195 CB VAL L 78 -8.719 -2.198 16.029 1.00 24.17 C +ATOM 1196 CG1 VAL L 78 -9.046 -1.526 14.733 1.00 26.25 C +ATOM 1197 CG2 VAL L 78 -9.035 -3.705 15.939 1.00 26.31 C +ATOM 1198 H VAL L 78 -7.699 0.125 16.731 1.00 25.11 H +ATOM 1199 HA VAL L 78 -7.013 -2.623 17.253 1.00 24.03 H +ATOM 1200 HB VAL L 78 -9.351 -1.765 16.805 1.00 24.17 H +ATOM 1201 HG11 VAL L 78 -10.090 -1.712 14.480 1.00 26.25 H +ATOM 1202 HG12 VAL L 78 -8.881 -0.453 14.828 1.00 26.25 H +ATOM 1203 HG13 VAL L 78 -8.406 -1.923 13.945 1.00 26.25 H +ATOM 1204 HG21 VAL L 78 -10.081 -3.842 15.663 1.00 26.31 H +ATOM 1205 HG22 VAL L 78 -8.397 -4.166 15.185 1.00 26.31 H +ATOM 1206 HG23 VAL L 78 -8.851 -4.174 16.906 1.00 26.31 H +ATOM 1207 N GLN L 79 -5.810 -3.570 15.308 1.00 23.13 N +ATOM 1208 CA GLN L 79 -4.868 -4.092 14.325 0.50 22.17 C +ATOM 1209 C GLN L 79 -5.572 -5.139 13.472 1.00 21.37 C +ATOM 1210 O GLN L 79 -6.585 -5.692 13.888 1.00 20.14 O +ATOM 1211 CB GLN L 79 -3.657 -4.718 15.031 0.50 21.64 C +ATOM 1212 CG GLN L 79 -2.845 -3.743 15.899 0.50 24.20 C +ATOM 1213 CD GLN L 79 -2.369 -2.513 15.140 0.50 25.70 C +ATOM 1214 OE1 GLN L 79 -1.783 -2.616 14.059 0.50 28.98 O +ATOM 1215 NE2 GLN L 79 -2.621 -1.337 15.709 0.50 24.12 N +ATOM 1216 H GLN L 79 -6.126 -4.209 16.024 1.00 23.13 H +ATOM 1217 HA GLN L 79 -4.529 -3.277 13.685 1.00 22.17 H +ATOM 1218 HB3 GLN L 79 -3.001 -5.172 14.288 1.00 21.64 H +ATOM 1219 HB2 GLN L 79 -3.990 -5.556 15.644 1.00 21.64 H +ATOM 1220 HG3 GLN L 79 -1.985 -4.264 16.320 1.00 24.20 H +ATOM 1221 HG2 GLN L 79 -3.447 -3.431 16.753 1.00 24.20 H +ATOM 1222 HE22 GLN L 79 -2.330 -0.483 15.254 1.00 24.12 H +ATOM 1223 HE21 GLN L 79 -3.103 -1.298 16.596 1.00 24.12 H +ATOM 1224 N ALA L 80 -5.029 -5.412 12.291 1.00 22.46 N +ATOM 1225 CA ALA L 80 -5.632 -6.395 11.375 1.00 20.80 C +ATOM 1226 C ALA L 80 -5.862 -7.754 12.046 1.00 20.87 C +ATOM 1227 O ALA L 80 -6.875 -8.413 11.802 1.00 20.17 O +ATOM 1228 CB ALA L 80 -4.786 -6.540 10.129 1.00 21.84 C +ATOM 1229 H ALA L 80 -4.183 -4.941 12.003 1.00 22.46 H +ATOM 1230 HA ALA L 80 -6.605 -6.009 11.070 1.00 20.80 H +ATOM 1231 HB1 ALA L 80 -5.244 -7.270 9.461 1.00 21.84 H +ATOM 1232 HB2 ALA L 80 -4.717 -5.578 9.622 1.00 21.84 H +ATOM 1233 HB3 ALA L 80 -3.787 -6.877 10.405 1.00 21.84 H +ATOM 1234 N GLU L 81 -4.948 -8.155 12.927 1.00 18.53 N +ATOM 1235 CA GLU L 81 -5.047 -9.461 13.567 1.00 19.40 C +ATOM 1236 C GLU L 81 -6.080 -9.556 14.673 1.00 20.32 C +ATOM 1237 O GLU L 81 -6.323 -10.651 15.184 1.00 21.91 O +ATOM 1238 CB GLU L 81 -3.693 -9.947 14.079 1.00 25.19 C +ATOM 1239 CG GLU L 81 -3.069 -9.045 15.119 1.00 30.09 C +ATOM 1240 CD GLU L 81 -2.085 -8.040 14.526 1.00 35.43 C +ATOM 1241 OE1 GLU L 81 -2.281 -7.538 13.374 1.00 31.34 O +ATOM 1242 OE2 GLU L 81 -1.098 -7.747 15.238 1.00 35.48 O +ATOM 1243 H GLU L 81 -4.172 -7.551 13.160 1.00 18.53 H +ATOM 1244 HA GLU L 81 -5.356 -10.163 12.793 1.00 19.40 H +ATOM 1245 HB3 GLU L 81 -3.008 -10.058 13.239 1.00 25.19 H +ATOM 1246 HB2 GLU L 81 -3.801 -10.951 14.489 1.00 25.19 H +ATOM 1247 HG3 GLU L 81 -2.559 -9.653 15.867 1.00 30.09 H +ATOM 1248 HG2 GLU L 81 -3.855 -8.511 15.653 1.00 30.09 H +ATOM 1249 N ASP L 82 -6.677 -8.421 15.049 1.00 18.02 N +ATOM 1250 CA ASP L 82 -7.664 -8.409 16.114 1.00 19.68 C +ATOM 1251 C ASP L 82 -9.070 -8.799 15.645 1.00 21.15 C +ATOM 1252 O ASP L 82 -10.000 -8.841 16.455 1.00 20.25 O +ATOM 1253 CB ASP L 82 -7.707 -7.048 16.833 1.00 22.29 C +ATOM 1254 CG ASP L 82 -6.359 -6.625 17.407 1.00 24.44 C +ATOM 1255 OD1 ASP L 82 -5.523 -7.491 17.762 1.00 24.48 O +ATOM 1256 OD2 ASP L 82 -6.140 -5.398 17.505 1.00 22.96 O +ATOM 1257 H ASP L 82 -6.444 -7.552 14.590 1.00 18.02 H +ATOM 1258 HA ASP L 82 -7.353 -9.151 16.849 1.00 19.68 H +ATOM 1259 HB3 ASP L 82 -8.446 -7.085 17.634 1.00 22.29 H +ATOM 1260 HB2 ASP L 82 -8.061 -6.284 16.141 1.00 22.29 H +ATOM 1261 N LEU L 83 -9.239 -9.102 14.359 1.00 18.84 N +ATOM 1262 CA LEU L 83 -10.537 -9.611 13.914 1.00 20.93 C +ATOM 1263 C LEU L 83 -10.883 -10.891 14.688 1.00 20.64 C +ATOM 1264 O LEU L 83 -10.064 -11.829 14.771 1.00 19.77 O +ATOM 1265 CB LEU L 83 -10.607 -9.780 12.391 1.00 27.51 C +ATOM 1266 CG LEU L 83 -9.961 -10.915 11.615 1.00 29.71 C +ATOM 1267 CD1 LEU L 83 -10.916 -12.073 11.493 1.00 33.88 C +ATOM 1268 CD2 LEU L 83 -9.628 -10.428 10.231 1.00 30.34 C +ATOM 1269 H LEU L 83 -8.477 -8.979 13.707 1.00 18.84 H +ATOM 1270 HA LEU L 83 -11.282 -8.863 14.186 1.00 20.93 H +ATOM 1271 HB3 LEU L 83 -10.317 -8.837 11.927 1.00 27.51 H +ATOM 1272 HB2 LEU L 83 -11.650 -9.704 12.084 1.00 27.51 H +ATOM 1273 HG LEU L 83 -9.052 -11.238 12.122 1.00 29.71 H +ATOM 1274 HD11 LEU L 83 -10.441 -12.879 10.935 1.00 33.88 H +ATOM 1275 HD12 LEU L 83 -11.185 -12.429 12.487 1.00 33.88 H +ATOM 1276 HD13 LEU L 83 -11.815 -11.750 10.968 1.00 33.88 H +ATOM 1277 HD21 LEU L 83 -9.163 -11.234 9.664 1.00 30.34 H +ATOM 1278 HD22 LEU L 83 -10.541 -10.110 9.728 1.00 30.34 H +ATOM 1279 HD23 LEU L 83 -8.938 -9.587 10.297 1.00 30.34 H +ATOM 1280 N ALA L 84 -12.078 -10.917 15.278 1.00 20.06 N +ATOM 1281 CA ALA L 84 -12.433 -11.968 16.240 1.00 19.03 C +ATOM 1282 C ALA L 84 -13.832 -11.705 16.732 1.00 21.87 C +ATOM 1283 O ALA L 84 -14.369 -10.625 16.496 1.00 20.61 O +ATOM 1284 CB ALA L 84 -11.452 -11.949 17.438 1.00 22.18 C +ATOM 1285 H ALA L 84 -12.761 -10.204 15.066 1.00 20.06 H +ATOM 1286 HA ALA L 84 -12.394 -12.941 15.750 1.00 19.03 H +ATOM 1287 HB1 ALA L 84 -11.725 -12.733 18.145 1.00 22.18 H +ATOM 1288 HB2 ALA L 84 -10.437 -12.121 17.080 1.00 22.18 H +ATOM 1289 HB3 ALA L 84 -11.502 -10.980 17.934 1.00 22.18 H +ATOM 1290 N VAL L 85 -14.420 -12.693 17.413 1.00 21.86 N +ATOM 1291 CA VAL L 85 -15.591 -12.452 18.257 1.00 18.37 C +ATOM 1292 C VAL L 85 -15.097 -12.341 19.694 1.00 21.85 C +ATOM 1293 O VAL L 85 -14.343 -13.201 20.168 1.00 21.95 O +ATOM 1294 CB VAL L 85 -16.635 -13.563 18.142 1.00 20.40 C +ATOM 1295 CG1 VAL L 85 -17.837 -13.278 19.050 1.00 19.66 C +ATOM 1296 CG2 VAL L 85 -17.065 -13.745 16.671 1.00 22.53 C +ATOM 1297 H VAL L 85 -14.057 -13.634 17.352 1.00 21.86 H +ATOM 1298 HA VAL L 85 -16.048 -11.506 17.966 1.00 18.37 H +ATOM 1299 HB VAL L 85 -16.175 -14.493 18.475 1.00 20.40 H +ATOM 1300 HG11 VAL L 85 -18.566 -14.082 18.951 1.00 19.66 H +ATOM 1301 HG12 VAL L 85 -17.504 -13.216 20.086 1.00 19.66 H +ATOM 1302 HG13 VAL L 85 -18.297 -12.333 18.759 1.00 19.66 H +ATOM 1303 HG21 VAL L 85 -17.809 -14.539 16.605 1.00 22.53 H +ATOM 1304 HG22 VAL L 85 -17.494 -12.814 16.300 1.00 22.53 H +ATOM 1305 HG23 VAL L 85 -16.196 -14.010 16.068 1.00 22.53 H +ATOM 1306 N TYR L 86 -15.500 -11.265 20.358 1.00 18.98 N +ATOM 1307 CA TYR L 86 -15.120 -10.999 21.739 1.00 18.44 C +ATOM 1308 C TYR L 86 -16.310 -11.318 22.644 1.00 20.03 C +ATOM 1309 O TYR L 86 -17.455 -10.966 22.316 1.00 23.76 O +ATOM 1310 CB TYR L 86 -14.673 -9.533 21.890 1.00 19.47 C +ATOM 1311 CG TYR L 86 -13.392 -9.256 21.139 1.00 19.36 C +ATOM 1312 CD1 TYR L 86 -13.408 -8.946 19.777 1.00 18.33 C +ATOM 1313 CD2 TYR L 86 -12.161 -9.354 21.779 1.00 20.43 C +ATOM 1314 CE1 TYR L 86 -12.203 -8.715 19.068 1.00 17.45 C +ATOM 1315 CE2 TYR L 86 -10.968 -9.126 21.098 1.00 19.93 C +ATOM 1316 CZ TYR L 86 -10.997 -8.814 19.745 1.00 16.40 C +ATOM 1317 OH TYR L 86 -9.812 -8.608 19.079 1.00 19.97 O +ATOM 1318 H TYR L 86 -16.097 -10.587 19.906 1.00 18.98 H +ATOM 1319 HA TYR L 86 -14.288 -11.650 22.007 1.00 18.44 H +ATOM 1320 HB3 TYR L 86 -14.531 -9.304 22.946 1.00 19.47 H +ATOM 1321 HB2 TYR L 86 -15.459 -8.874 21.521 1.00 19.47 H +ATOM 1322 HD1 TYR L 86 -14.348 -8.879 19.249 1.00 18.33 H +ATOM 1323 HD2 TYR L 86 -12.116 -9.612 22.827 1.00 20.43 H +ATOM 1324 HE1 TYR L 86 -12.234 -8.466 18.017 1.00 17.45 H +ATOM 1325 HE2 TYR L 86 -10.026 -9.192 21.622 1.00 19.93 H +ATOM 1326 HH TYR L 86 -9.993 -8.406 18.158 1.00 19.97 H +ATOM 1327 N PHE L 87 -16.041 -11.973 23.773 1.00 19.89 N +ATOM 1328 CA PHE L 87 -17.103 -12.368 24.717 1.00 22.04 C +ATOM 1329 C PHE L 87 -16.786 -11.897 26.126 1.00 23.59 C +ATOM 1330 O PHE L 87 -15.628 -12.000 26.578 1.00 22.97 O +ATOM 1331 CB PHE L 87 -17.239 -13.897 24.815 1.00 26.20 C +ATOM 1332 CG PHE L 87 -17.651 -14.585 23.546 1.00 28.04 C +ATOM 1333 CD1 PHE L 87 -19.005 -14.772 23.237 1.00 24.85 C +ATOM 1334 CD2 PHE L 87 -16.683 -15.109 22.688 1.00 24.24 C +ATOM 1335 CE1 PHE L 87 -19.386 -15.451 22.064 1.00 26.31 C +ATOM 1336 CE2 PHE L 87 -17.049 -15.786 21.502 1.00 25.34 C +ATOM 1337 CZ PHE L 87 -18.401 -15.972 21.199 1.00 24.59 C +ATOM 1338 H PHE L 87 -15.087 -12.213 24.003 1.00 19.89 H +ATOM 1339 HA PHE L 87 -18.052 -11.939 24.396 1.00 22.04 H +ATOM 1340 HB3 PHE L 87 -17.947 -14.146 25.606 1.00 26.20 H +ATOM 1341 HB2 PHE L 87 -16.298 -14.321 25.166 1.00 26.20 H +ATOM 1342 HD1 PHE L 87 -19.768 -14.394 23.901 1.00 24.85 H +ATOM 1343 HD2 PHE L 87 -15.635 -15.000 22.926 1.00 24.24 H +ATOM 1344 HE1 PHE L 87 -20.432 -15.573 21.826 1.00 26.31 H +ATOM 1345 HE2 PHE L 87 -16.285 -16.157 20.834 1.00 25.34 H +ATOM 1346 HZ PHE L 87 -18.693 -16.510 20.310 1.00 24.59 H +ATOM 1347 N CYS L 88 -17.799 -11.410 26.842 1.00 20.36 N +ATOM 1348 CA CYS L 88 -17.646 -11.257 28.293 1.00 21.84 C +ATOM 1349 C CYS L 88 -18.198 -12.488 29.013 1.00 22.85 C +ATOM 1350 O CYS L 88 -19.000 -13.255 28.451 1.00 22.24 O +ATOM 1351 CB CYS L 88 -18.308 -9.959 28.791 1.00 24.39 C +ATOM 1352 SG CYS L 88 -20.091 -9.910 28.543 1.00 26.38 S +ATOM 1353 H CYS L 88 -18.661 -11.150 26.385 1.00 20.36 H +ATOM 1354 HA CYS L 88 -16.580 -11.193 28.511 1.00 21.84 H +ATOM 1355 HB3 CYS L 88 -17.850 -9.105 28.292 1.00 24.39 H +ATOM 1356 HB2 CYS L 88 -18.086 -9.823 29.850 1.00 24.39 H +ATOM 1357 N GLN L 89 -17.740 -12.709 30.246 1.00 19.90 N +ATOM 1358 CA GLN L 89 -18.259 -13.788 31.059 1.00 18.99 C +ATOM 1359 C GLN L 89 -18.214 -13.347 32.505 1.00 19.22 C +ATOM 1360 O GLN L 89 -17.182 -12.844 32.958 1.00 21.88 O +ATOM 1361 CB GLN L 89 -17.404 -15.066 30.914 1.00 20.43 C +ATOM 1362 CG GLN L 89 -17.917 -16.246 31.750 1.00 19.18 C +ATOM 1363 CD GLN L 89 -16.810 -17.049 32.452 1.00 24.61 C +ATOM 1364 OE1 GLN L 89 -15.681 -17.239 31.784 1.00 27.95 O +ATOM 1365 NE2 GLN L 89 -16.975 -17.471 33.601 1.00 19.95 N +ATOM 1366 H GLN L 89 -17.017 -12.118 30.630 1.00 19.90 H +ATOM 1367 HA GLN L 89 -19.289 -14.001 30.772 1.00 18.99 H +ATOM 1368 HB3 GLN L 89 -16.374 -14.846 31.193 1.00 20.43 H +ATOM 1369 HB2 GLN L 89 -17.364 -15.357 29.864 1.00 20.43 H +ATOM 1370 HG3 GLN L 89 -18.499 -16.913 31.114 1.00 19.18 H +ATOM 1371 HG2 GLN L 89 -18.625 -15.881 32.494 1.00 19.18 H +ATOM 1372 HE22 GLN L 89 -16.243 -17.998 34.055 1.00 19.95 H +ATOM 1373 HE21 GLN L 89 -17.842 -17.289 34.086 1.00 19.95 H +ATOM 1374 N GLN L 90 -19.305 -13.572 33.228 1.00 18.26 N +ATOM 1375 CA GLN L 90 -19.306 -13.387 34.687 1.00 21.35 C +ATOM 1376 C GLN L 90 -19.155 -14.714 35.433 1.00 22.80 C +ATOM 1377 O GLN L 90 -19.644 -15.754 34.979 1.00 18.00 O +ATOM 1378 CB GLN L 90 -20.565 -12.647 35.181 1.00 20.66 C +ATOM 1379 CG GLN L 90 -21.924 -13.419 35.048 1.00 22.08 C +ATOM 1380 CD GLN L 90 -22.228 -14.363 36.225 1.00 19.24 C +ATOM 1381 OE1 GLN L 90 -21.806 -14.127 37.352 1.00 19.24 O +ATOM 1382 NE2 GLN L 90 -22.975 -15.435 35.952 1.00 20.78 N +ATOM 1383 H GLN L 90 -20.156 -13.876 32.777 1.00 18.26 H +ATOM 1384 HA GLN L 90 -18.444 -12.770 34.939 1.00 21.35 H +ATOM 1385 HB3 GLN L 90 -20.644 -11.689 34.666 1.00 20.66 H +ATOM 1386 HB2 GLN L 90 -20.422 -12.348 36.219 1.00 20.66 H +ATOM 1387 HG3 GLN L 90 -21.927 -13.988 34.118 1.00 22.08 H +ATOM 1388 HG2 GLN L 90 -22.738 -12.702 34.940 1.00 22.08 H +ATOM 1389 HE22 GLN L 90 -23.206 -16.089 36.686 1.00 20.78 H +ATOM 1390 HE21 GLN L 90 -23.309 -15.592 35.012 1.00 20.78 H +ATOM 1391 N ASP L 91 -18.488 -14.679 36.584 1.00 18.20 N +ATOM 1392 CA ASP L 91 -18.499 -15.854 37.466 1.00 18.30 C +ATOM 1393 C ASP L 91 -18.825 -15.483 38.905 1.00 16.88 C +ATOM 1394 O ASP L 91 -18.479 -16.204 39.841 1.00 19.33 O +ATOM 1395 CB ASP L 91 -17.206 -16.680 37.354 1.00 24.62 C +ATOM 1396 CG ASP L 91 -16.022 -16.015 38.025 1.00 23.38 C +ATOM 1397 OD1 ASP L 91 -15.446 -16.634 38.952 1.00 25.68 O +ATOM 1398 OD2 ASP L 91 -15.663 -14.889 37.619 1.00 28.85 O +ATOM 1399 H ASP L 91 -17.978 -13.848 36.847 1.00 18.20 H +ATOM 1400 HA ASP L 91 -19.309 -16.496 37.119 1.00 18.30 H +ATOM 1401 HB3 ASP L 91 -16.976 -16.853 36.303 1.00 24.62 H +ATOM 1402 HB2 ASP L 91 -17.366 -17.664 37.794 1.00 24.62 H +ATOM 1403 HD2 ASP L 91 -14.797 -14.546 38.205 1.00 28.85 H +ATOM 1404 N TYR L 92 -19.535 -14.367 39.080 1.00 17.10 N +ATOM 1405 CA TYR L 92 -20.003 -13.988 40.413 1.00 16.48 C +ATOM 1406 C TYR L 92 -21.072 -14.959 40.918 1.00 18.02 C +ATOM 1407 O TYR L 92 -20.977 -15.491 42.035 1.00 19.77 O +ATOM 1408 CB TYR L 92 -20.549 -12.556 40.422 1.00 21.74 C +ATOM 1409 CG TYR L 92 -20.952 -12.078 41.799 1.00 19.16 C +ATOM 1410 CD1 TYR L 92 -19.992 -11.603 42.692 1.00 18.99 C +ATOM 1411 CD2 TYR L 92 -22.290 -12.105 42.209 1.00 18.70 C +ATOM 1412 CE1 TYR L 92 -20.347 -11.173 43.958 1.00 20.83 C +ATOM 1413 CE2 TYR L 92 -22.660 -11.665 43.491 1.00 21.23 C +ATOM 1414 CZ TYR L 92 -21.671 -11.198 44.348 1.00 23.26 C +ATOM 1415 OH TYR L 92 -21.983 -10.763 45.606 1.00 22.90 O +ATOM 1416 H TYR L 92 -19.753 -13.778 38.289 1.00 17.10 H +ATOM 1417 HA TYR L 92 -19.155 -14.032 41.096 1.00 16.48 H +ATOM 1418 HB3 TYR L 92 -21.406 -12.491 39.751 1.00 21.74 H +ATOM 1419 HB2 TYR L 92 -19.800 -11.880 40.009 1.00 21.74 H +ATOM 1420 HD1 TYR L 92 -18.953 -11.567 42.399 1.00 18.99 H +ATOM 1421 HD2 TYR L 92 -23.054 -12.467 41.537 1.00 18.70 H +ATOM 1422 HE1 TYR L 92 -19.589 -10.818 44.640 1.00 20.83 H +ATOM 1423 HE2 TYR L 92 -23.696 -11.694 43.794 1.00 21.23 H +ATOM 1424 HH TYR L 92 -21.206 -10.819 46.167 1.00 22.90 H +ATOM 1425 N GLY L 93 -22.093 -15.168 40.092 1.00 18.99 N +ATOM 1426 CA GLY L 93 -23.190 -16.078 40.404 1.00 21.26 C +ATOM 1427 C GLY L 93 -22.971 -17.417 39.727 1.00 23.42 C +ATOM 1428 O GLY L 93 -22.155 -17.539 38.813 1.00 22.39 O +ATOM 1429 H GLY L 93 -22.132 -14.687 39.205 1.00 18.99 H +ATOM 1430 HA3 GLY L 93 -24.129 -15.646 40.059 1.00 21.26 H +ATOM 1431 HA2 GLY L 93 -23.247 -16.222 41.483 1.00 21.26 H +ATOM 1432 N SER L 94 -23.689 -18.427 40.200 1.00 20.67 N +ATOM 1433 CA SER L 94 -23.618 -19.756 39.618 1.00 23.59 C +ATOM 1434 C SER L 94 -24.926 -20.000 38.892 1.00 23.08 C +ATOM 1435 O SER L 94 -25.987 -19.740 39.455 1.00 23.53 O +ATOM 1436 CB SER L 94 -23.417 -20.818 40.703 1.00 27.08 C +ATOM 1437 OG SER L 94 -23.110 -22.064 40.106 1.00 30.36 O +ATOM 1438 H SER L 94 -24.307 -18.283 40.986 1.00 20.67 H +ATOM 1439 HA SER L 94 -22.793 -19.800 38.907 1.00 23.59 H +ATOM 1440 HB3 SER L 94 -24.329 -20.913 41.292 1.00 27.08 H +ATOM 1441 HB2 SER L 94 -22.599 -20.518 41.358 1.00 27.08 H +ATOM 1442 HG SER L 94 -23.832 -22.331 39.532 1.00 30.36 H +ATOM 1443 N PRO L 95 -24.863 -20.488 37.634 1.00 19.41 N +ATOM 1444 CA PRO L 95 -23.674 -20.844 36.881 1.00 18.03 C +ATOM 1445 C PRO L 95 -22.969 -19.635 36.262 1.00 19.56 C +ATOM 1446 O PRO L 95 -23.593 -18.571 36.098 1.00 21.35 O +ATOM 1447 CB PRO L 95 -24.242 -21.710 35.750 1.00 22.31 C +ATOM 1448 CG PRO L 95 -25.579 -21.110 35.487 1.00 19.34 C +ATOM 1449 CD PRO L 95 -26.091 -20.745 36.855 1.00 21.33 C +ATOM 1450 HA PRO L 95 -22.984 -21.419 37.498 1.00 18.03 H +ATOM 1451 HB3 PRO L 95 -24.370 -22.732 36.108 1.00 22.31 H +ATOM 1452 HB2 PRO L 95 -23.617 -21.600 34.864 1.00 22.31 H +ATOM 1453 HG3 PRO L 95 -26.232 -21.863 35.047 1.00 19.34 H +ATOM 1454 HG2 PRO L 95 -25.457 -20.204 34.894 1.00 19.34 H +ATOM 1455 HD2 PRO L 95 -26.674 -19.827 36.788 1.00 21.33 H +ATOM 1456 HD3 PRO L 95 -26.617 -21.599 37.283 1.00 21.33 H +ATOM 1457 N PRO L 96 -21.683 -19.802 35.910 1.00 21.43 N +ATOM 1458 CA PRO L 96 -21.021 -18.779 35.105 1.00 19.65 C +ATOM 1459 C PRO L 96 -21.821 -18.620 33.807 1.00 20.71 C +ATOM 1460 O PRO L 96 -22.408 -19.598 33.316 1.00 18.38 O +ATOM 1461 CB PRO L 96 -19.647 -19.381 34.821 1.00 20.54 C +ATOM 1462 CG PRO L 96 -19.440 -20.434 35.849 1.00 19.77 C +ATOM 1463 CD PRO L 96 -20.801 -20.946 36.211 1.00 22.41 C +ATOM 1464 HA PRO L 96 -20.941 -17.835 35.644 1.00 19.65 H +ATOM 1465 HB3 PRO L 96 -18.884 -18.611 34.933 1.00 20.54 H +ATOM 1466 HB2 PRO L 96 -19.649 -19.837 33.831 1.00 20.54 H +ATOM 1467 HG3 PRO L 96 -18.973 -19.994 36.730 1.00 19.77 H +ATOM 1468 HG2 PRO L 96 -18.849 -21.245 35.423 1.00 19.77 H +ATOM 1469 HD2 PRO L 96 -21.057 -21.780 35.557 1.00 22.41 H +ATOM 1470 HD3 PRO L 96 -20.834 -21.154 37.280 1.00 22.41 H +ATOM 1471 N THR L 97 -21.885 -17.395 33.288 1.00 19.36 N +ATOM 1472 CA THR L 97 -22.665 -17.103 32.078 1.00 20.56 C +ATOM 1473 C THR L 97 -21.889 -16.145 31.196 1.00 22.28 C +ATOM 1474 O THR L 97 -21.127 -15.328 31.707 1.00 21.86 O +ATOM 1475 CB THR L 97 -24.065 -16.489 32.381 1.00 19.82 C +ATOM 1476 OG1 THR L 97 -23.933 -15.334 33.218 1.00 23.21 O +ATOM 1477 CG2 THR L 97 -24.994 -17.512 33.076 1.00 21.12 C +ATOM 1478 H THR L 97 -21.388 -16.634 33.728 1.00 19.36 H +ATOM 1479 HA THR L 97 -22.810 -18.034 31.530 1.00 20.56 H +ATOM 1480 HB THR L 97 -24.523 -16.186 31.440 1.00 19.82 H +ATOM 1481 HG1 THR L 97 -24.799 -14.951 33.375 1.00 23.21 H +ATOM 1482 HG21 THR L 97 -25.962 -17.050 33.272 1.00 21.12 H +ATOM 1483 HG22 THR L 97 -25.130 -18.378 32.429 1.00 21.12 H +ATOM 1484 HG23 THR L 97 -24.546 -17.830 34.017 1.00 21.12 H +ATOM 1485 N PHE L 98 -22.095 -16.257 29.880 1.00 22.74 N +ATOM 1486 CA PHE L 98 -21.376 -15.462 28.880 1.00 20.07 C +ATOM 1487 C PHE L 98 -22.295 -14.457 28.200 1.00 18.00 C +ATOM 1488 O PHE L 98 -23.496 -14.700 28.060 1.00 21.84 O +ATOM 1489 CB PHE L 98 -20.804 -16.385 27.793 1.00 23.02 C +ATOM 1490 CG PHE L 98 -19.735 -17.328 28.287 1.00 21.68 C +ATOM 1491 CD1 PHE L 98 -18.385 -17.076 28.016 1.00 22.81 C +ATOM 1492 CD2 PHE L 98 -20.079 -18.487 28.978 1.00 23.24 C +ATOM 1493 CE1 PHE L 98 -17.377 -17.968 28.458 1.00 22.33 C +ATOM 1494 CE2 PHE L 98 -19.088 -19.372 29.429 1.00 23.21 C +ATOM 1495 CZ PHE L 98 -17.748 -19.111 29.165 1.00 19.90 C +ATOM 1496 H PHE L 98 -22.776 -16.916 29.530 1.00 22.74 H +ATOM 1497 HA PHE L 98 -20.558 -14.929 29.365 1.00 20.07 H +ATOM 1498 HB3 PHE L 98 -20.404 -15.780 26.979 1.00 23.02 H +ATOM 1499 HB2 PHE L 98 -21.614 -16.960 27.344 1.00 23.02 H +ATOM 1500 HD1 PHE L 98 -18.101 -16.193 27.464 1.00 22.81 H +ATOM 1501 HD2 PHE L 98 -21.117 -18.712 29.172 1.00 23.24 H +ATOM 1502 HE1 PHE L 98 -16.339 -17.758 28.246 1.00 22.33 H +ATOM 1503 HE2 PHE L 98 -19.366 -20.257 29.982 1.00 23.21 H +ATOM 1504 HZ PHE L 98 -16.992 -19.801 29.512 1.00 19.90 H +ATOM 1505 N GLY L 99 -21.734 -13.345 27.749 1.00 22.54 N +ATOM 1506 CA GLY L 99 -22.445 -12.455 26.811 1.00 22.43 C +ATOM 1507 C GLY L 99 -22.571 -13.103 25.433 1.00 22.10 C +ATOM 1508 O GLY L 99 -21.965 -14.154 25.163 1.00 22.87 O +ATOM 1509 H GLY L 99 -20.802 -13.093 28.047 1.00 22.54 H +ATOM 1510 HA3 GLY L 99 -21.902 -11.514 26.721 1.00 22.43 H +ATOM 1511 HA2 GLY L 99 -23.439 -12.236 27.201 1.00 22.43 H +ATOM 1512 N GLY L 100 -23.341 -12.478 24.546 1.00 21.60 N +ATOM 1513 CA GLY L 100 -23.643 -13.083 23.249 1.00 23.91 C +ATOM 1514 C GLY L 100 -22.558 -12.908 22.199 1.00 26.72 C +ATOM 1515 O GLY L 100 -22.652 -13.453 21.098 1.00 26.02 O +ATOM 1516 H GLY L 100 -23.728 -11.571 24.763 1.00 21.60 H +ATOM 1517 HA3 GLY L 100 -24.581 -12.676 22.870 1.00 23.91 H +ATOM 1518 HA2 GLY L 100 -23.846 -14.145 23.385 1.00 23.91 H +ATOM 1519 N GLY L 101 -21.529 -12.137 22.525 1.00 23.90 N +ATOM 1520 CA GLY L 101 -20.441 -11.913 21.569 1.00 26.18 C +ATOM 1521 C GLY L 101 -20.562 -10.625 20.777 1.00 21.67 C +ATOM 1522 O GLY L 101 -21.671 -10.131 20.504 1.00 21.84 O +ATOM 1523 H GLY L 101 -21.493 -11.701 23.435 1.00 23.90 H +ATOM 1524 HA3 GLY L 101 -20.386 -12.756 20.881 1.00 26.18 H +ATOM 1525 HA2 GLY L 101 -19.488 -11.924 22.098 1.00 26.18 H +ATOM 1526 N THR L 102 -19.405 -10.058 20.443 1.00 19.52 N +ATOM 1527 CA THR L 102 -19.298 -8.945 19.499 1.00 19.39 C +ATOM 1528 C THR L 102 -18.282 -9.300 18.417 1.00 19.99 C +ATOM 1529 O THR L 102 -17.118 -9.563 18.723 1.00 19.19 O +ATOM 1530 CB THR L 102 -18.824 -7.641 20.188 1.00 21.48 C +ATOM 1531 OG1 THR L 102 -19.761 -7.246 21.195 1.00 23.95 O +ATOM 1532 CG2 THR L 102 -18.669 -6.526 19.163 1.00 19.84 C +ATOM 1533 H THR L 102 -18.543 -10.394 20.847 1.00 19.52 H +ATOM 1534 HA THR L 102 -20.270 -8.773 19.036 1.00 19.39 H +ATOM 1535 HB THR L 102 -17.858 -7.823 20.659 1.00 21.48 H +ATOM 1536 HG1 THR L 102 -20.409 -6.649 20.813 1.00 23.95 H +ATOM 1537 HG21 THR L 102 -18.335 -5.616 19.662 1.00 19.84 H +ATOM 1538 HG22 THR L 102 -17.933 -6.820 18.414 1.00 19.84 H +ATOM 1539 HG23 THR L 102 -19.627 -6.343 18.677 1.00 19.84 H +ATOM 1540 N LYS L 103 -18.730 -9.308 17.159 1.00 19.78 N +ATOM 1541 CA LYS L 103 -17.863 -9.593 16.019 1.00 21.79 C +ATOM 1542 C LYS L 103 -17.212 -8.312 15.524 1.00 18.86 C +ATOM 1543 O LYS L 103 -17.893 -7.345 15.156 1.00 21.05 O +ATOM 1544 CB LYS L 103 -18.631 -10.266 14.884 1.00 24.31 C +ATOM 1545 CG LYS L 103 -17.735 -10.781 13.774 1.00 21.92 C +ATOM 1546 CD LYS L 103 -18.541 -11.469 12.688 1.00 27.02 C +ATOM 1547 CE LYS L 103 -17.625 -12.136 11.671 1.00 28.41 C +ATOM 1548 NZ LYS L 103 -18.394 -12.713 10.518 1.00 35.82 N +ATOM 1549 H LYS L 103 -19.702 -9.112 16.968 1.00 19.78 H +ATOM 1550 HA LYS L 103 -17.076 -10.271 16.349 1.00 21.79 H +ATOM 1551 HB3 LYS L 103 -19.353 -9.563 14.469 1.00 24.31 H +ATOM 1552 HB2 LYS L 103 -19.221 -11.090 15.285 1.00 24.31 H +ATOM 1553 HG3 LYS L 103 -17.011 -11.483 14.188 1.00 21.92 H +ATOM 1554 HG2 LYS L 103 -17.179 -9.949 13.341 1.00 21.92 H +ATOM 1555 HD3 LYS L 103 -19.170 -10.736 12.184 1.00 27.02 H +ATOM 1556 HD2 LYS L 103 -19.191 -12.219 13.138 1.00 27.02 H +ATOM 1557 HE3 LYS L 103 -17.056 -12.927 12.159 1.00 28.41 H +ATOM 1558 HE2 LYS L 103 -16.905 -11.407 11.298 1.00 28.41 H +ATOM 1559 HZ1 LYS L 103 -18.653 -11.973 9.881 1.00 35.82 H +ATOM 1560 HZ2 LYS L 103 -17.820 -13.388 10.034 1.00 35.82 H +ATOM 1561 HZ3 LYS L 103 -19.228 -13.167 10.862 1.00 35.82 H +ATOM 1562 N VAL L 104 -15.885 -8.304 15.574 1.00 20.01 N +ATOM 1563 CA VAL L 104 -15.091 -7.170 15.120 1.00 19.98 C +ATOM 1564 C VAL L 104 -14.525 -7.552 13.755 1.00 21.17 C +ATOM 1565 O VAL L 104 -13.727 -8.499 13.641 1.00 19.37 O +ATOM 1566 CB VAL L 104 -13.960 -6.833 16.120 1.00 20.13 C +ATOM 1567 CG1 VAL L 104 -13.035 -5.738 15.564 1.00 22.47 C +ATOM 1568 CG2 VAL L 104 -14.554 -6.408 17.473 1.00 19.90 C +ATOM 1569 H VAL L 104 -15.388 -9.105 15.937 1.00 20.01 H +ATOM 1570 HA VAL L 104 -15.740 -6.301 15.008 1.00 19.98 H +ATOM 1571 HB VAL L 104 -13.366 -7.733 16.277 1.00 20.13 H +ATOM 1572 HG11 VAL L 104 -12.250 -5.522 16.289 1.00 22.47 H +ATOM 1573 HG12 VAL L 104 -12.585 -6.081 14.632 1.00 22.47 H +ATOM 1574 HG13 VAL L 104 -13.614 -4.834 15.376 1.00 22.47 H +ATOM 1575 HG21 VAL L 104 -13.747 -6.174 18.167 1.00 19.90 H +ATOM 1576 HG22 VAL L 104 -15.181 -5.527 17.335 1.00 19.90 H +ATOM 1577 HG23 VAL L 104 -15.156 -7.222 17.878 1.00 19.90 H +ATOM 1578 N GLU L 105 -14.995 -6.843 12.731 1.00 18.87 N +ATOM 1579 CA GLU L 105 -14.584 -7.052 11.353 1.00 23.04 C +ATOM 1580 C GLU L 105 -13.755 -5.858 10.929 1.00 21.26 C +ATOM 1581 O GLU L 105 -13.931 -4.760 11.457 1.00 20.69 O +ATOM 1582 CB GLU L 105 -15.800 -7.152 10.425 1.00 27.79 C +ATOM 1583 CG GLU L 105 -16.849 -8.186 10.813 1.00 31.42 C +ATOM 1584 CD GLU L 105 -17.827 -8.470 9.661 1.00 36.30 C +ATOM 1585 OE1 GLU L 105 -17.992 -7.605 8.780 1.00 43.09 O +ATOM 1586 OE2 GLU L 105 -18.421 -9.562 9.631 1.00 41.49 O +ATOM 1587 H GLU L 105 -15.675 -6.114 12.892 1.00 18.87 H +ATOM 1588 HA GLU L 105 -13.987 -7.961 11.279 1.00 23.04 H +ATOM 1589 HB3 GLU L 105 -15.461 -7.348 9.408 1.00 27.79 H +ATOM 1590 HB2 GLU L 105 -16.272 -6.173 10.344 1.00 27.79 H +ATOM 1591 HG3 GLU L 105 -17.404 -7.831 11.681 1.00 31.42 H +ATOM 1592 HG2 GLU L 105 -16.354 -9.112 11.105 1.00 31.42 H +ATOM 1593 N ILE L 106 -12.867 -6.062 9.960 1.00 17.24 N +ATOM 1594 CA ILE L 106 -11.906 -5.012 9.593 1.00 16.64 C +ATOM 1595 C ILE L 106 -12.276 -4.411 8.248 1.00 16.56 C +ATOM 1596 O ILE L 106 -12.566 -5.129 7.289 1.00 17.39 O +ATOM 1597 CB ILE L 106 -10.427 -5.528 9.584 1.00 18.59 C +ATOM 1598 CG1 ILE L 106 -10.038 -6.138 10.954 1.00 18.17 C +ATOM 1599 CG2 ILE L 106 -9.442 -4.415 9.083 1.00 16.72 C +ATOM 1600 CD1 ILE L 106 -9.928 -5.147 12.133 1.00 20.43 C +ATOM 1601 H ILE L 106 -12.849 -6.945 9.469 1.00 17.24 H +ATOM 1602 HA ILE L 106 -11.977 -4.222 10.340 1.00 16.64 H +ATOM 1603 HB ILE L 106 -10.382 -6.338 8.856 1.00 18.59 H +ATOM 1604 HG13 ILE L 106 -9.098 -6.681 10.852 1.00 18.17 H +ATOM 1605 HG12 ILE L 106 -10.747 -6.925 11.211 1.00 18.17 H +ATOM 1606 HG21 ILE L 106 -8.423 -4.802 9.088 1.00 16.72 H +ATOM 1607 HG22 ILE L 106 -9.713 -4.119 8.070 1.00 16.72 H +ATOM 1608 HG23 ILE L 106 -9.504 -3.550 9.743 1.00 16.72 H +ATOM 1609 HD11 ILE L 106 -9.651 -5.688 13.038 1.00 20.43 H +ATOM 1610 HD12 ILE L 106 -9.167 -4.399 11.910 1.00 20.43 H +ATOM 1611 HD13 ILE L 106 -10.888 -4.654 12.285 1.00 20.43 H +ATOM 1612 N LYS L 107 -12.319 -3.081 8.215 1.00 17.14 N +ATOM 1613 CA LYS L 107 -12.482 -2.314 6.989 1.00 16.59 C +ATOM 1614 C LYS L 107 -11.093 -1.998 6.428 1.00 18.69 C +ATOM 1615 O LYS L 107 -10.174 -1.695 7.194 1.00 18.48 O +ATOM 1616 CB LYS L 107 -13.250 -1.016 7.294 1.00 20.12 C +ATOM 1617 CG LYS L 107 -13.518 -0.148 6.093 1.00 27.28 C +ATOM 1618 CD LYS L 107 -13.999 1.241 6.526 1.00 31.57 C +ATOM 1619 CE LYS L 107 -14.032 2.204 5.338 1.00 38.48 C +ATOM 1620 NZ LYS L 107 -12.676 2.541 4.778 1.00 40.54 N +ATOM 1621 H LYS L 107 -12.237 -2.552 9.071 1.00 17.14 H +ATOM 1622 HA LYS L 107 -13.041 -2.904 6.263 1.00 16.59 H +ATOM 1623 HB3 LYS L 107 -12.703 -0.440 8.041 1.00 20.12 H +ATOM 1624 HB2 LYS L 107 -14.194 -1.261 7.780 1.00 20.12 H +ATOM 1625 HG3 LYS L 107 -14.278 -0.617 5.469 1.00 27.28 H +ATOM 1626 HG2 LYS L 107 -12.605 -0.049 5.506 1.00 27.28 H +ATOM 1627 HD3 LYS L 107 -13.331 1.634 7.293 1.00 31.57 H +ATOM 1628 HD2 LYS L 107 -14.997 1.161 6.957 1.00 31.57 H +ATOM 1629 HE3 LYS L 107 -14.540 3.123 5.632 1.00 38.48 H +ATOM 1630 HE2 LYS L 107 -14.654 1.783 4.549 1.00 38.48 H +ATOM 1631 HZ1 LYS L 107 -12.223 1.696 4.461 1.00 40.54 H +ATOM 1632 HZ2 LYS L 107 -12.781 3.178 4.001 1.00 40.54 H +ATOM 1633 HZ3 LYS L 107 -12.113 2.976 5.495 1.00 40.54 H +ATOM 1634 N ARG L 108 -10.936 -2.104 5.107 1.00 18.15 N +ATOM 1635 CA ARG L 108 -9.654 -1.787 4.444 1.00 18.11 C +ATOM 1636 C ARG L 108 -9.904 -1.208 3.057 1.00 24.00 C +ATOM 1637 O ARG L 108 -11.058 -1.057 2.648 1.00 22.15 O +ATOM 1638 CB ARG L 108 -8.723 -3.019 4.382 1.00 19.11 C +ATOM 1639 CG ARG L 108 -9.308 -4.258 3.690 1.00 19.85 C +ATOM 1640 CD ARG L 108 -8.220 -5.085 3.011 1.00 21.70 C +ATOM 1641 NE ARG L 108 -7.625 -4.385 1.861 1.00 23.65 N +ATOM 1642 CZ ARG L 108 -6.433 -4.652 1.332 1.00 25.37 C +ATOM 1643 NH1 ARG L 108 -5.658 -5.615 1.834 1.00 19.64 N +ATOM 1644 NH2 ARG L 108 -6.013 -3.947 0.289 1.00 22.54 N +ATOM 1645 H ARG L 108 -11.707 -2.409 4.530 1.00 18.15 H +ATOM 1646 HA ARG L 108 -9.153 -1.022 5.038 1.00 18.11 H +ATOM 1647 HB3 ARG L 108 -8.410 -3.285 5.392 1.00 19.11 H +ATOM 1648 HB2 ARG L 108 -7.790 -2.741 3.893 1.00 19.11 H +ATOM 1649 HG3 ARG L 108 -10.043 -3.946 2.948 1.00 19.85 H +ATOM 1650 HG2 ARG L 108 -9.826 -4.874 4.425 1.00 19.85 H +ATOM 1651 HD3 ARG L 108 -8.640 -6.035 2.680 1.00 21.70 H +ATOM 1652 HD2 ARG L 108 -7.440 -5.322 3.735 1.00 21.70 H +ATOM 1653 HE ARG L 108 -8.198 -3.650 1.471 1.00 23.65 H +ATOM 1654 HH12 ARG L 108 -4.756 -5.805 1.420 1.00 19.64 H +ATOM 1655 HH11 ARG L 108 -5.973 -6.155 2.628 1.00 19.64 H +ATOM 1656 HH22 ARG L 108 -5.110 -4.140 -0.121 1.00 22.54 H +ATOM 1657 HH21 ARG L 108 -6.596 -3.217 -0.095 1.00 22.54 H +ATOM 1658 N THR L 109 -8.829 -0.876 2.343 1.00 20.88 N +ATOM 1659 CA THR L 109 -8.950 -0.417 0.953 1.00 18.89 C +ATOM 1660 C THR L 109 -9.388 -1.554 0.014 1.00 19.37 C +ATOM 1661 O THR L 109 -9.221 -2.747 0.305 1.00 19.63 O +ATOM 1662 CB THR L 109 -7.619 0.204 0.434 1.00 21.72 C +ATOM 1663 OG1 THR L 109 -6.573 -0.770 0.512 1.00 22.31 O +ATOM 1664 CG2 THR L 109 -7.243 1.446 1.252 1.00 24.06 C +ATOM 1665 H THR L 109 -7.909 -0.938 2.756 1.00 20.88 H +ATOM 1666 HA THR L 109 -9.716 0.358 0.921 1.00 18.89 H +ATOM 1667 HB THR L 109 -7.750 0.496 -0.608 1.00 21.72 H +ATOM 1668 HG1 THR L 109 -5.753 -0.386 0.192 1.00 22.31 H +ATOM 1669 HG21 THR L 109 -6.310 1.863 0.872 1.00 24.06 H +ATOM 1670 HG22 THR L 109 -8.035 2.191 1.168 1.00 24.06 H +ATOM 1671 HG23 THR L 109 -7.117 1.168 2.298 1.00 24.06 H +ATOM 1672 N VAL L 110 -9.944 -1.174 -1.128 1.00 20.38 N +ATOM 1673 CA VAL L 110 -10.332 -2.152 -2.146 1.00 19.13 C +ATOM 1674 C VAL L 110 -9.129 -2.975 -2.640 1.00 22.18 C +ATOM 1675 O VAL L 110 -8.020 -2.449 -2.819 1.00 18.81 O +ATOM 1676 CB VAL L 110 -11.069 -1.454 -3.320 1.00 19.16 C +ATOM 1677 CG1 VAL L 110 -11.302 -2.414 -4.479 1.00 21.18 C +ATOM 1678 CG2 VAL L 110 -12.405 -0.942 -2.831 1.00 24.66 C +ATOM 1679 H VAL L 110 -10.107 -0.194 -1.309 1.00 20.38 H +ATOM 1680 HA VAL L 110 -11.035 -2.845 -1.684 1.00 19.13 H +ATOM 1681 HB VAL L 110 -10.470 -0.613 -3.668 1.00 19.16 H +ATOM 1682 HG11 VAL L 110 -11.820 -1.893 -5.284 1.00 21.18 H +ATOM 1683 HG12 VAL L 110 -10.344 -2.784 -4.844 1.00 21.18 H +ATOM 1684 HG13 VAL L 110 -11.909 -3.253 -4.140 1.00 21.18 H +ATOM 1685 HG21 VAL L 110 -12.928 -0.450 -3.651 1.00 24.66 H +ATOM 1686 HG22 VAL L 110 -13.004 -1.777 -2.467 1.00 24.66 H +ATOM 1687 HG23 VAL L 110 -12.247 -0.229 -2.022 1.00 24.66 H +ATOM 1688 N ALA L 111 -9.363 -4.270 -2.824 1.00 19.91 N +ATOM 1689 CA ALA L 111 -8.375 -5.170 -3.396 1.00 21.36 C +ATOM 1690 C ALA L 111 -9.073 -6.049 -4.418 1.00 20.81 C +ATOM 1691 O ALA L 111 -10.060 -6.724 -4.100 1.00 20.00 O +ATOM 1692 CB ALA L 111 -7.732 -6.031 -2.307 1.00 20.26 C +ATOM 1693 H ALA L 111 -10.256 -4.664 -2.563 1.00 19.91 H +ATOM 1694 HA ALA L 111 -7.602 -4.585 -3.894 1.00 21.36 H +ATOM 1695 HB1 ALA L 111 -6.996 -6.697 -2.757 1.00 20.26 H +ATOM 1696 HB2 ALA L 111 -7.241 -5.388 -1.577 1.00 20.26 H +ATOM 1697 HB3 ALA L 111 -8.501 -6.623 -1.810 1.00 20.26 H +ATOM 1698 N ALA L 112 -8.560 -6.026 -5.643 1.00 20.22 N +ATOM 1699 CA ALA L 112 -9.038 -6.885 -6.729 1.00 21.25 C +ATOM 1700 C ALA L 112 -8.658 -8.347 -6.507 1.00 21.98 C +ATOM 1701 O ALA L 112 -7.540 -8.626 -6.057 1.00 22.29 O +ATOM 1702 CB ALA L 112 -8.458 -6.399 -8.077 1.00 23.09 C +ATOM 1703 H ALA L 112 -7.803 -5.394 -5.862 1.00 20.22 H +ATOM 1704 HA ALA L 112 -10.125 -6.813 -6.774 1.00 21.25 H +ATOM 1705 HB1 ALA L 112 -8.817 -7.042 -8.881 1.00 23.09 H +ATOM 1706 HB2 ALA L 112 -8.778 -5.374 -8.262 1.00 23.09 H +ATOM 1707 HB3 ALA L 112 -7.369 -6.438 -8.040 1.00 23.09 H +ATOM 1708 N PRO L 113 -9.566 -9.280 -6.865 1.00 21.22 N +ATOM 1709 CA PRO L 113 -9.259 -10.702 -6.765 1.00 22.08 C +ATOM 1710 C PRO L 113 -8.306 -11.140 -7.861 1.00 22.76 C +ATOM 1711 O PRO L 113 -8.343 -10.592 -8.972 1.00 22.37 O +ATOM 1712 CB PRO L 113 -10.618 -11.384 -6.959 1.00 22.05 C +ATOM 1713 CG PRO L 113 -11.443 -10.417 -7.738 1.00 21.48 C +ATOM 1714 CD PRO L 113 -10.930 -9.035 -7.391 1.00 20.81 C +ATOM 1715 HA PRO L 113 -8.848 -10.938 -5.783 1.00 22.08 H +ATOM 1716 HB3 PRO L 113 -11.080 -11.553 -5.986 1.00 22.05 H +ATOM 1717 HB2 PRO L 113 -10.485 -12.297 -7.540 1.00 22.05 H +ATOM 1718 HG3 PRO L 113 -12.486 -10.503 -7.434 1.00 21.48 H +ATOM 1719 HG2 PRO L 113 -11.304 -10.598 -8.804 1.00 21.48 H +ATOM 1720 HD2 PRO L 113 -10.864 -8.436 -8.299 1.00 20.81 H +ATOM 1721 HD3 PRO L 113 -11.549 -8.608 -6.602 1.00 20.81 H +ATOM 1722 N SER L 114 -7.450 -12.098 -7.523 1.00 22.74 N +ATOM 1723 CA SER L 114 -6.746 -12.902 -8.516 1.00 23.31 C +ATOM 1724 C SER L 114 -7.648 -14.086 -8.846 1.00 24.12 C +ATOM 1725 O SER L 114 -8.135 -14.775 -7.947 1.00 22.99 O +ATOM 1726 CB SER L 114 -5.405 -13.378 -7.959 1.00 25.57 C +ATOM 1727 OG SER L 114 -4.570 -12.255 -7.673 1.00 29.66 O +ATOM 1728 H SER L 114 -7.267 -12.291 -6.549 1.00 22.74 H +ATOM 1729 HA SER L 114 -6.579 -12.308 -9.415 1.00 23.31 H +ATOM 1730 HB3 SER L 114 -4.914 -14.018 -8.692 1.00 25.57 H +ATOM 1731 HB2 SER L 114 -5.573 -13.948 -7.045 1.00 25.57 H +ATOM 1732 HG SER L 114 -5.000 -11.693 -7.024 1.00 29.66 H +ATOM 1733 N VAL L 115 -7.874 -14.318 -10.133 1.00 17.87 N +ATOM 1734 CA VAL L 115 -8.886 -15.298 -10.549 1.00 20.84 C +ATOM 1735 C VAL L 115 -8.201 -16.466 -11.254 1.00 22.81 C +ATOM 1736 O VAL L 115 -7.331 -16.258 -12.107 1.00 19.44 O +ATOM 1737 CB VAL L 115 -9.953 -14.667 -11.479 1.00 20.66 C +ATOM 1738 CG1 VAL L 115 -11.025 -15.694 -11.854 1.00 20.38 C +ATOM 1739 CG2 VAL L 115 -10.607 -13.430 -10.809 1.00 21.44 C +ATOM 1740 H VAL L 115 -7.348 -13.819 -10.836 1.00 17.87 H +ATOM 1741 HA VAL L 115 -9.386 -15.678 -9.658 1.00 20.84 H +ATOM 1742 HB VAL L 115 -9.459 -14.339 -12.394 1.00 20.66 H +ATOM 1743 HG11 VAL L 115 -11.763 -15.228 -12.507 1.00 20.38 H +ATOM 1744 HG12 VAL L 115 -10.560 -16.533 -12.372 1.00 20.38 H +ATOM 1745 HG13 VAL L 115 -11.516 -16.054 -10.950 1.00 20.38 H +ATOM 1746 HG21 VAL L 115 -11.352 -13.004 -11.481 1.00 21.44 H +ATOM 1747 HG22 VAL L 115 -11.087 -13.732 -9.878 1.00 21.44 H +ATOM 1748 HG23 VAL L 115 -9.841 -12.684 -10.597 1.00 21.44 H +ATOM 1749 N PHE L 116 -8.621 -17.683 -10.901 1.00 21.52 N +ATOM 1750 CA PHE L 116 -8.055 -18.916 -11.427 1.00 19.85 C +ATOM 1751 C PHE L 116 -9.210 -19.857 -11.763 1.00 21.75 C +ATOM 1752 O PHE L 116 -10.240 -19.846 -11.079 1.00 21.32 O +ATOM 1753 CB PHE L 116 -7.147 -19.596 -10.383 1.00 18.72 C +ATOM 1754 CG PHE L 116 -6.034 -18.714 -9.855 1.00 21.11 C +ATOM 1755 CD1 PHE L 116 -4.760 -18.766 -10.410 1.00 24.72 C +ATOM 1756 CD2 PHE L 116 -6.258 -17.873 -8.763 1.00 24.81 C +ATOM 1757 CE1 PHE L 116 -3.723 -17.952 -9.912 1.00 23.06 C +ATOM 1758 CE2 PHE L 116 -5.241 -17.054 -8.257 1.00 25.79 C +ATOM 1759 CZ PHE L 116 -3.974 -17.105 -8.821 1.00 22.71 C +ATOM 1760 H PHE L 116 -9.372 -17.784 -10.233 1.00 21.52 H +ATOM 1761 HA PHE L 116 -7.481 -18.702 -12.329 1.00 19.85 H +ATOM 1762 HB3 PHE L 116 -6.718 -20.501 -10.813 1.00 18.72 H +ATOM 1763 HB2 PHE L 116 -7.755 -19.948 -9.550 1.00 18.72 H +ATOM 1764 HD1 PHE L 116 -4.556 -19.436 -11.232 1.00 24.72 H +ATOM 1765 HD2 PHE L 116 -7.230 -17.846 -8.293 1.00 24.81 H +ATOM 1766 HE1 PHE L 116 -2.745 -17.983 -10.369 1.00 23.06 H +ATOM 1767 HE2 PHE L 116 -5.445 -16.387 -7.432 1.00 25.79 H +ATOM 1768 HZ PHE L 116 -3.181 -16.492 -8.420 1.00 22.71 H +ATOM 1769 N ILE L 117 -9.045 -20.664 -12.807 1.00 17.67 N +ATOM 1770 CA ILE L 117 -10.057 -21.689 -13.133 1.00 19.86 C +ATOM 1771 C ILE L 117 -9.432 -23.086 -13.231 1.00 21.99 C +ATOM 1772 O ILE L 117 -8.311 -23.220 -13.705 1.00 19.65 O +ATOM 1773 CB ILE L 117 -10.888 -21.325 -14.420 1.00 18.54 C +ATOM 1774 CG1 ILE L 117 -12.155 -22.183 -14.529 1.00 19.17 C +ATOM 1775 CG2 ILE L 117 -10.020 -21.416 -15.701 1.00 19.00 C +ATOM 1776 CD1 ILE L 117 -13.053 -21.835 -15.744 1.00 17.17 C +ATOM 1777 H ILE L 117 -8.222 -20.579 -13.386 1.00 17.67 H +ATOM 1778 HA ILE L 117 -10.760 -21.715 -12.300 1.00 19.86 H +ATOM 1779 HB ILE L 117 -11.207 -20.288 -14.317 1.00 18.54 H +ATOM 1780 HG13 ILE L 117 -12.736 -22.088 -13.612 1.00 19.17 H +ATOM 1781 HG12 ILE L 117 -11.876 -23.236 -14.576 1.00 19.17 H +ATOM 1782 HG21 ILE L 117 -10.626 -21.158 -16.570 1.00 19.00 H +ATOM 1783 HG22 ILE L 117 -9.183 -20.722 -15.623 1.00 19.00 H +ATOM 1784 HG23 ILE L 117 -9.640 -22.432 -15.812 1.00 19.00 H +ATOM 1785 HD11 ILE L 117 -13.927 -22.486 -15.749 1.00 17.17 H +ATOM 1786 HD12 ILE L 117 -13.375 -20.796 -15.673 1.00 17.17 H +ATOM 1787 HD13 ILE L 117 -12.489 -21.978 -16.666 1.00 17.17 H +ATOM 1788 N PHE L 118 -10.154 -24.111 -12.768 1.00 18.25 N +ATOM 1789 CA PHE L 118 -9.645 -25.484 -12.723 1.00 16.34 C +ATOM 1790 C PHE L 118 -10.636 -26.402 -13.414 1.00 18.55 C +ATOM 1791 O PHE L 118 -11.797 -26.471 -12.993 1.00 20.46 O +ATOM 1792 CB PHE L 118 -9.453 -25.980 -11.279 1.00 16.80 C +ATOM 1793 CG PHE L 118 -8.479 -25.154 -10.463 1.00 17.80 C +ATOM 1794 CD1 PHE L 118 -7.114 -25.462 -10.448 1.00 19.76 C +ATOM 1795 CD2 PHE L 118 -8.932 -24.085 -9.689 1.00 18.92 C +ATOM 1796 CE1 PHE L 118 -6.216 -24.710 -9.672 1.00 18.44 C +ATOM 1797 CE2 PHE L 118 -8.040 -23.319 -8.915 1.00 21.28 C +ATOM 1798 CZ PHE L 118 -6.689 -23.641 -8.907 1.00 20.87 C +ATOM 1799 H PHE L 118 -11.093 -23.955 -12.430 1.00 18.25 H +ATOM 1800 HA PHE L 118 -8.690 -25.529 -13.247 1.00 16.34 H +ATOM 1801 HB3 PHE L 118 -9.121 -27.018 -11.295 1.00 16.80 H +ATOM 1802 HB2 PHE L 118 -10.419 -26.003 -10.774 1.00 16.80 H +ATOM 1803 HD1 PHE L 118 -6.740 -26.286 -11.037 1.00 19.76 H +ATOM 1804 HD2 PHE L 118 -9.982 -23.834 -9.677 1.00 18.92 H +ATOM 1805 HE1 PHE L 118 -5.165 -24.959 -9.669 1.00 18.44 H +ATOM 1806 HE2 PHE L 118 -8.408 -22.487 -8.333 1.00 21.28 H +ATOM 1807 HZ PHE L 118 -6.003 -23.062 -8.307 1.00 20.87 H +ATOM 1808 N PRO L 119 -10.199 -27.094 -14.490 1.00 20.08 N +ATOM 1809 CA PRO L 119 -11.058 -28.120 -15.082 1.00 20.05 C +ATOM 1810 C PRO L 119 -11.235 -29.290 -14.113 1.00 21.12 C +ATOM 1811 O PRO L 119 -10.505 -29.371 -13.116 1.00 22.08 O +ATOM 1812 CB PRO L 119 -10.276 -28.569 -16.330 1.00 20.40 C +ATOM 1813 CG PRO L 119 -9.288 -27.488 -16.588 1.00 23.24 C +ATOM 1814 CD PRO L 119 -8.935 -26.941 -15.235 1.00 22.00 C +ATOM 1815 HA PRO L 119 -12.024 -27.700 -15.362 1.00 20.05 H +ATOM 1816 HB3 PRO L 119 -10.958 -28.645 -17.177 1.00 20.40 H +ATOM 1817 HB2 PRO L 119 -9.748 -29.497 -16.111 1.00 20.40 H +ATOM 1818 HG3 PRO L 119 -9.756 -26.705 -17.184 1.00 23.24 H +ATOM 1819 HG2 PRO L 119 -8.397 -27.915 -17.049 1.00 23.24 H +ATOM 1820 HD2 PRO L 119 -8.172 -27.573 -14.780 1.00 22.00 H +ATOM 1821 HD3 PRO L 119 -8.699 -25.881 -15.327 1.00 22.00 H +ATOM 1822 N PRO L 120 -12.231 -30.160 -14.366 1.00 23.87 N +ATOM 1823 CA PRO L 120 -12.364 -31.365 -13.548 1.00 21.04 C +ATOM 1824 C PRO L 120 -11.147 -32.276 -13.729 1.00 21.97 C +ATOM 1825 O PRO L 120 -10.531 -32.288 -14.811 1.00 21.00 O +ATOM 1826 CB PRO L 120 -13.622 -32.042 -14.109 1.00 24.08 C +ATOM 1827 CG PRO L 120 -13.854 -31.427 -15.458 1.00 24.03 C +ATOM 1828 CD PRO L 120 -13.296 -30.050 -15.385 1.00 21.77 C +ATOM 1829 HA PRO L 120 -12.500 -31.106 -12.498 1.00 21.04 H +ATOM 1830 HB3 PRO L 120 -14.470 -31.823 -13.461 1.00 24.08 H +ATOM 1831 HB2 PRO L 120 -13.437 -33.110 -14.225 1.00 24.08 H +ATOM 1832 HG3 PRO L 120 -14.925 -31.374 -15.652 1.00 24.03 H +ATOM 1833 HG2 PRO L 120 -13.314 -31.997 -16.214 1.00 24.03 H +ATOM 1834 HD2 PRO L 120 -12.850 -29.791 -16.345 1.00 21.77 H +ATOM 1835 HD3 PRO L 120 -14.067 -29.367 -15.028 1.00 21.77 H +ATOM 1836 N SER L 121 -10.801 -33.013 -12.681 1.00 19.50 N +ATOM 1837 CA SER L 121 -9.734 -34.013 -12.777 1.00 24.78 C +ATOM 1838 C SER L 121 -10.187 -35.213 -13.609 1.00 23.20 C +ATOM 1839 O SER L 121 -11.380 -35.525 -13.672 1.00 23.71 O +ATOM 1840 CB SER L 121 -9.279 -34.466 -11.381 1.00 23.89 C +ATOM 1841 OG SER L 121 -10.321 -35.112 -10.664 1.00 24.52 O +ATOM 1842 H SER L 121 -11.276 -32.890 -11.798 1.00 19.50 H +ATOM 1843 HA SER L 121 -8.883 -33.554 -13.279 1.00 24.78 H +ATOM 1844 HB3 SER L 121 -8.931 -33.602 -10.815 1.00 23.89 H +ATOM 1845 HB2 SER L 121 -8.431 -35.144 -11.478 1.00 23.89 H +ATOM 1846 HG SER L 121 -9.994 -35.390 -9.805 1.00 24.52 H +ATOM 1847 N ASP L 122 -9.232 -35.887 -14.247 1.00 25.67 N +ATOM 1848 CA ASP L 122 -9.527 -37.106 -14.994 1.00 29.93 C +ATOM 1849 C ASP L 122 -10.107 -38.176 -14.078 1.00 27.82 C +ATOM 1850 O ASP L 122 -11.006 -38.924 -14.485 1.00 27.69 O +ATOM 1851 CB ASP L 122 -8.273 -37.631 -15.703 1.00 34.63 C +ATOM 1852 CG ASP L 122 -7.873 -36.779 -16.902 1.00 39.54 C +ATOM 1853 OD1 ASP L 122 -8.756 -36.181 -17.564 1.00 38.17 O +ATOM 1854 OD2 ASP L 122 -6.661 -36.716 -17.185 1.00 43.02 O +ATOM 1855 H ASP L 122 -8.278 -35.557 -14.221 1.00 25.67 H +ATOM 1856 HA ASP L 122 -10.272 -36.868 -15.753 1.00 29.93 H +ATOM 1857 HB3 ASP L 122 -8.444 -38.657 -16.029 1.00 34.63 H +ATOM 1858 HB2 ASP L 122 -7.446 -37.670 -14.994 1.00 34.63 H +ATOM 1859 N GLU L 123 -9.601 -38.224 -12.842 1.00 25.62 N +ATOM 1860 CA GLU L 123 -10.099 -39.151 -11.824 1.00 32.08 C +ATOM 1861 C GLU L 123 -11.584 -38.933 -11.546 1.00 30.33 C +ATOM 1862 O GLU L 123 -12.359 -39.894 -11.496 1.00 33.08 O +ATOM 1863 CB GLU L 123 -9.295 -39.037 -10.522 1.00 33.45 C +ATOM 1864 CG GLU L 123 -9.739 -40.021 -9.434 1.00 39.73 C +ATOM 1865 CD GLU L 123 -9.043 -39.814 -8.089 1.00 43.64 C +ATOM 1866 OE1 GLU L 123 -8.323 -38.800 -7.905 1.00 47.31 O +ATOM 1867 OE2 GLU L 123 -9.232 -40.682 -7.206 1.00 49.02 O +ATOM 1868 H GLU L 123 -8.846 -37.606 -12.581 1.00 25.62 H +ATOM 1869 HA GLU L 123 -9.976 -40.165 -12.206 1.00 32.08 H +ATOM 1870 HB3 GLU L 123 -9.368 -38.019 -10.140 1.00 33.45 H +ATOM 1871 HB2 GLU L 123 -8.237 -39.188 -10.736 1.00 33.45 H +ATOM 1872 HG3 GLU L 123 -9.566 -41.041 -9.777 1.00 39.73 H +ATOM 1873 HG2 GLU L 123 -10.818 -39.947 -9.298 1.00 39.73 H +ATOM 1874 N GLN L 124 -11.984 -37.675 -11.354 1.00 28.97 N +ATOM 1875 CA GLN L 124 -13.401 -37.394 -11.156 1.00 25.35 C +ATOM 1876 C GLN L 124 -14.225 -37.737 -12.401 1.00 21.92 C +ATOM 1877 O GLN L 124 -15.270 -38.366 -12.300 1.00 23.61 O +ATOM 1878 CB GLN L 124 -13.655 -35.954 -10.720 1.00 20.40 C +ATOM 1879 CG GLN L 124 -15.108 -35.742 -10.334 1.00 22.14 C +ATOM 1880 CD GLN L 124 -15.455 -34.301 -10.061 1.00 23.47 C +ATOM 1881 OE1 GLN L 124 -14.772 -33.377 -10.526 1.00 21.61 O +ATOM 1882 NE2 GLN L 124 -16.518 -34.095 -9.279 1.00 23.53 N +ATOM 1883 H GLN L 124 -11.307 -36.925 -11.347 1.00 28.97 H +ATOM 1884 HA GLN L 124 -13.749 -38.041 -10.351 1.00 25.35 H +ATOM 1885 HB3 GLN L 124 -13.393 -35.277 -11.533 1.00 20.40 H +ATOM 1886 HB2 GLN L 124 -13.015 -35.714 -9.871 1.00 20.40 H +ATOM 1887 HG3 GLN L 124 -15.340 -36.343 -9.455 1.00 22.14 H +ATOM 1888 HG2 GLN L 124 -15.752 -36.125 -11.125 1.00 22.14 H +ATOM 1889 HE22 GLN L 124 -16.806 -33.153 -9.056 1.00 23.53 H +ATOM 1890 HE21 GLN L 124 -17.034 -34.881 -8.911 1.00 23.53 H +ATOM 1891 N LEU L 125 -13.740 -37.340 -13.568 1.00 23.37 N +ATOM 1892 CA LEU L 125 -14.422 -37.657 -14.817 1.00 29.14 C +ATOM 1893 C LEU L 125 -14.732 -39.157 -14.949 1.00 32.83 C +ATOM 1894 O LEU L 125 -15.832 -39.530 -15.370 1.00 29.75 O +ATOM 1895 CB LEU L 125 -13.612 -37.140 -16.010 1.00 31.06 C +ATOM 1896 CG LEU L 125 -13.651 -35.625 -16.227 1.00 29.98 C +ATOM 1897 CD1 LEU L 125 -12.693 -35.215 -17.341 1.00 31.53 C +ATOM 1898 CD2 LEU L 125 -15.073 -35.153 -16.542 1.00 28.85 C +ATOM 1899 H LEU L 125 -12.883 -36.807 -13.604 1.00 23.37 H +ATOM 1900 HA LEU L 125 -15.374 -37.126 -14.813 1.00 29.14 H +ATOM 1901 HB3 LEU L 125 -13.947 -37.642 -16.917 1.00 31.06 H +ATOM 1902 HB2 LEU L 125 -12.576 -37.463 -15.909 1.00 31.06 H +ATOM 1903 HG LEU L 125 -13.328 -35.141 -15.305 1.00 29.98 H +ATOM 1904 HD11 LEU L 125 -12.736 -34.135 -17.479 1.00 31.53 H +ATOM 1905 HD12 LEU L 125 -11.677 -35.506 -17.073 1.00 31.53 H +ATOM 1906 HD13 LEU L 125 -12.980 -35.711 -18.268 1.00 31.53 H +ATOM 1907 HD21 LEU L 125 -15.073 -34.073 -16.692 1.00 28.85 H +ATOM 1908 HD22 LEU L 125 -15.427 -35.645 -17.448 1.00 28.85 H +ATOM 1909 HD23 LEU L 125 -15.732 -35.404 -15.711 1.00 28.85 H +ATOM 1910 N LYS L 126 -13.771 -40.004 -14.571 1.00 36.78 N +ATOM 1911 CA LYS L 126 -13.972 -41.463 -14.540 1.00 41.03 C +ATOM 1912 C LYS L 126 -15.189 -41.878 -13.717 1.00 40.37 C +ATOM 1913 O LYS L 126 -15.885 -42.828 -14.072 1.00 41.78 O +ATOM 1914 CB LYS L 126 -12.734 -42.174 -13.994 1.00 45.02 C +ATOM 1915 CG LYS L 126 -11.699 -42.525 -15.043 1.00 52.30 C +ATOM 1916 CD LYS L 126 -10.572 -43.346 -14.439 1.00 56.86 C +ATOM 1917 CE LYS L 126 -9.535 -43.705 -15.490 1.00 59.42 C +ATOM 1918 NZ LYS L 126 -8.429 -44.527 -14.921 1.00 61.26 N +ATOM 1919 H LYS L 126 -12.867 -39.650 -14.293 1.00 36.78 H +ATOM 1920 HA LYS L 126 -14.129 -41.802 -15.564 1.00 41.03 H +ATOM 1921 HB3 LYS L 126 -13.039 -43.080 -13.471 1.00 45.02 H +ATOM 1922 HB2 LYS L 126 -12.273 -41.555 -13.224 1.00 45.02 H +ATOM 1923 HG3 LYS L 126 -11.292 -41.609 -15.472 1.00 52.30 H +ATOM 1924 HG2 LYS L 126 -12.172 -43.093 -15.844 1.00 52.30 H +ATOM 1925 HD3 LYS L 126 -10.980 -44.259 -14.005 1.00 56.86 H +ATOM 1926 HD2 LYS L 126 -10.097 -42.777 -13.640 1.00 56.86 H +ATOM 1927 HE3 LYS L 126 -9.124 -42.792 -15.920 1.00 59.42 H +ATOM 1928 HE2 LYS L 126 -10.015 -44.254 -16.300 1.00 59.42 H +ATOM 1929 HZ1 LYS L 126 -8.286 -44.276 -13.953 1.00 61.26 H +ATOM 1930 HZ2 LYS L 126 -8.670 -45.506 -14.982 1.00 61.26 H +ATOM 1931 HZ3 LYS L 126 -7.580 -44.357 -15.441 1.00 61.26 H +ATOM 1932 N SER L 127 -15.444 -41.156 -12.626 1.00 39.20 N +ATOM 1933 CA SER L 127 -16.535 -41.480 -11.708 1.00 38.47 C +ATOM 1934 C SER L 127 -17.918 -41.024 -12.186 1.00 35.99 C +ATOM 1935 O SER L 127 -18.916 -41.325 -11.535 1.00 32.18 O +ATOM 1936 CB SER L 127 -16.252 -40.916 -10.312 1.00 39.46 C +ATOM 1937 OG SER L 127 -16.386 -39.501 -10.286 1.00 37.88 O +ATOM 1938 H SER L 127 -14.874 -40.351 -12.408 1.00 39.20 H +ATOM 1939 HA SER L 127 -16.567 -42.566 -11.616 1.00 38.47 H +ATOM 1940 HB3 SER L 127 -15.242 -41.190 -10.008 1.00 39.46 H +ATOM 1941 HB2 SER L 127 -16.943 -41.359 -9.595 1.00 39.46 H +ATOM 1942 HG SER L 127 -15.954 -39.124 -11.056 1.00 37.88 H +ATOM 1943 N GLY L 128 -17.973 -40.297 -13.305 1.00 35.53 N +ATOM 1944 CA GLY L 128 -19.254 -39.892 -13.915 1.00 31.91 C +ATOM 1945 C GLY L 128 -19.668 -38.440 -13.693 1.00 30.05 C +ATOM 1946 O GLY L 128 -20.736 -38.006 -14.147 1.00 25.10 O +ATOM 1947 H GLY L 128 -17.120 -40.007 -13.761 1.00 35.53 H +ATOM 1948 HA3 GLY L 128 -20.046 -40.550 -13.559 1.00 31.91 H +ATOM 1949 HA2 GLY L 128 -19.224 -40.098 -14.985 1.00 31.91 H +ATOM 1950 N THR L 129 -18.815 -37.679 -13.012 1.00 27.34 N +ATOM 1951 CA THR L 129 -19.138 -36.304 -12.653 1.00 26.13 C +ATOM 1952 C THR L 129 -18.000 -35.369 -13.041 1.00 25.20 C +ATOM 1953 O THR L 129 -16.845 -35.787 -13.126 1.00 26.25 O +ATOM 1954 CB THR L 129 -19.457 -36.189 -11.142 1.00 28.76 C +ATOM 1955 OG1 THR L 129 -20.535 -37.076 -10.823 1.00 29.06 O +ATOM 1956 CG2 THR L 129 -19.878 -34.771 -10.768 1.00 29.82 C +ATOM 1957 H THR L 129 -17.919 -38.051 -12.731 1.00 27.34 H +ATOM 1958 HA THR L 129 -20.026 -36.007 -13.211 1.00 26.13 H +ATOM 1959 HB THR L 129 -18.576 -36.469 -10.564 1.00 28.76 H +ATOM 1960 HG1 THR L 129 -20.280 -37.978 -11.032 1.00 29.06 H +ATOM 1961 HG21 THR L 129 -20.095 -34.725 -9.701 1.00 29.82 H +ATOM 1962 HG22 THR L 129 -19.071 -34.078 -11.004 1.00 29.82 H +ATOM 1963 HG23 THR L 129 -20.770 -34.496 -11.331 1.00 29.82 H +ATOM 1964 N ALA L 130 -18.345 -34.107 -13.286 1.00 24.36 N +ATOM 1965 CA ALA L 130 -17.377 -33.079 -13.622 1.00 23.51 C +ATOM 1966 C ALA L 130 -17.625 -31.836 -12.777 1.00 25.26 C +ATOM 1967 O ALA L 130 -18.657 -31.170 -12.938 1.00 25.58 O +ATOM 1968 CB ALA L 130 -17.479 -32.736 -15.097 1.00 23.64 C +ATOM 1969 H ALA L 130 -19.316 -33.831 -13.242 1.00 24.36 H +ATOM 1970 HA ALA L 130 -16.375 -33.454 -13.414 1.00 23.51 H +ATOM 1971 HB1 ALA L 130 -16.750 -31.964 -15.342 1.00 23.64 H +ATOM 1972 HB2 ALA L 130 -17.278 -33.627 -15.692 1.00 23.64 H +ATOM 1973 HB3 ALA L 130 -18.482 -32.371 -15.317 1.00 23.64 H +ATOM 1974 N SER L 131 -16.691 -31.541 -11.872 1.00 23.07 N +ATOM 1975 CA SER L 131 -16.703 -30.290 -11.110 1.00 23.83 C +ATOM 1976 C SER L 131 -15.665 -29.323 -11.663 1.00 23.69 C +ATOM 1977 O SER L 131 -14.487 -29.675 -11.794 1.00 21.48 O +ATOM 1978 CB SER L 131 -16.465 -30.536 -9.615 1.00 26.91 C +ATOM 1979 OG SER L 131 -17.468 -31.381 -9.074 1.00 27.92 O +ATOM 1980 H SER L 131 -15.940 -32.191 -11.691 1.00 23.07 H +ATOM 1981 HA SER L 131 -17.686 -29.833 -11.225 1.00 23.83 H +ATOM 1982 HB3 SER L 131 -16.469 -29.583 -9.085 1.00 26.91 H +ATOM 1983 HB2 SER L 131 -15.487 -30.997 -9.474 1.00 26.91 H +ATOM 1984 HG SER L 131 -18.186 -30.846 -8.729 1.00 27.92 H +ATOM 1985 N VAL L 132 -16.120 -28.111 -11.996 1.00 20.98 N +ATOM 1986 CA VAL L 132 -15.250 -27.042 -12.462 1.00 20.53 C +ATOM 1987 C VAL L 132 -15.181 -25.974 -11.380 1.00 18.20 C +ATOM 1988 O VAL L 132 -16.233 -25.533 -10.891 1.00 23.62 O +ATOM 1989 CB VAL L 132 -15.763 -26.393 -13.764 1.00 18.67 C +ATOM 1990 CG1 VAL L 132 -14.673 -25.496 -14.367 1.00 20.23 C +ATOM 1991 CG2 VAL L 132 -16.172 -27.458 -14.788 1.00 20.81 C +ATOM 1992 H VAL L 132 -17.107 -27.906 -11.929 1.00 20.98 H +ATOM 1993 HA VAL L 132 -14.251 -27.443 -12.632 1.00 20.53 H +ATOM 1994 HB VAL L 132 -16.633 -25.779 -13.530 1.00 18.67 H +ATOM 1995 HG11 VAL L 132 -15.043 -25.041 -15.286 1.00 20.23 H +ATOM 1996 HG12 VAL L 132 -14.411 -24.713 -13.655 1.00 20.23 H +ATOM 1997 HG13 VAL L 132 -13.790 -26.095 -14.589 1.00 20.23 H +ATOM 1998 HG21 VAL L 132 -16.530 -26.972 -15.696 1.00 20.81 H +ATOM 1999 HG22 VAL L 132 -15.311 -28.083 -15.026 1.00 20.81 H +ATOM 2000 HG23 VAL L 132 -16.966 -28.077 -14.371 1.00 20.81 H +ATOM 2001 N VAL L 133 -13.962 -25.558 -11.016 1.00 17.57 N +ATOM 2002 CA VAL L 133 -13.766 -24.633 -9.901 1.00 18.91 C +ATOM 2003 C VAL L 133 -13.219 -23.295 -10.353 1.00 24.40 C +ATOM 2004 O VAL L 133 -12.226 -23.212 -11.089 1.00 24.90 O +ATOM 2005 CB VAL L 133 -12.885 -25.254 -8.768 1.00 19.28 C +ATOM 2006 CG1 VAL L 133 -12.615 -24.233 -7.619 1.00 19.68 C +ATOM 2007 CG2 VAL L 133 -13.556 -26.509 -8.217 1.00 22.30 C +ATOM 2008 H VAL L 133 -13.147 -25.884 -11.516 1.00 17.57 H +ATOM 2009 HA VAL L 133 -14.749 -24.444 -9.470 1.00 18.91 H +ATOM 2010 HB VAL L 133 -11.927 -25.542 -9.200 1.00 19.28 H +ATOM 2011 HG11 VAL L 133 -12.000 -24.703 -6.852 1.00 19.68 H +ATOM 2012 HG12 VAL L 133 -12.094 -23.364 -8.020 1.00 19.68 H +ATOM 2013 HG13 VAL L 133 -13.563 -23.918 -7.182 1.00 19.68 H +ATOM 2014 HG21 VAL L 133 -12.937 -26.936 -7.428 1.00 22.30 H +ATOM 2015 HG22 VAL L 133 -14.534 -26.250 -7.811 1.00 22.30 H +ATOM 2016 HG23 VAL L 133 -13.677 -27.238 -9.018 1.00 22.30 H +ATOM 2017 N CYS L 134 -13.879 -22.242 -9.904 1.00 19.87 N +ATOM 2018 CA CYS L 134 -13.383 -20.897 -10.105 1.00 21.53 C +ATOM 2019 C CYS L 134 -12.971 -20.316 -8.757 1.00 23.39 C +ATOM 2020 O CYS L 134 -13.755 -20.345 -7.799 1.00 22.96 O +ATOM 2021 CB CYS L 134 -14.476 -20.027 -10.720 1.00 21.67 C +ATOM 2022 SG CYS L 134 -13.827 -18.441 -11.194 1.00 27.54 S +ATOM 2023 H CYS L 134 -14.750 -22.366 -9.408 1.00 19.87 H +ATOM 2024 HA CYS L 134 -12.520 -20.922 -10.770 1.00 21.53 H +ATOM 2025 HB3 CYS L 134 -15.280 -19.889 -9.997 1.00 21.67 H +ATOM 2026 HB2 CYS L 134 -14.888 -20.527 -11.596 1.00 21.67 H +ATOM 2027 N LEU L 135 -11.742 -19.803 -8.691 1.00 21.50 N +ATOM 2028 CA LEU L 135 -11.166 -19.299 -7.455 1.00 20.64 C +ATOM 2029 C LEU L 135 -10.938 -17.790 -7.558 1.00 20.85 C +ATOM 2030 O LEU L 135 -10.338 -17.323 -8.525 1.00 21.49 O +ATOM 2031 CB LEU L 135 -9.834 -20.023 -7.139 1.00 22.73 C +ATOM 2032 CG LEU L 135 -9.011 -19.422 -5.994 1.00 19.06 C +ATOM 2033 CD1 LEU L 135 -9.791 -19.533 -4.664 1.00 20.73 C +ATOM 2034 CD2 LEU L 135 -7.660 -20.132 -5.862 1.00 23.30 C +ATOM 2035 H LEU L 135 -11.170 -19.753 -9.522 1.00 21.50 H +ATOM 2036 HA LEU L 135 -11.867 -19.490 -6.642 1.00 20.64 H +ATOM 2037 HB3 LEU L 135 -9.222 -20.061 -8.040 1.00 22.73 H +ATOM 2038 HB2 LEU L 135 -10.037 -21.072 -6.925 1.00 22.73 H +ATOM 2039 HG LEU L 135 -8.833 -18.368 -6.208 1.00 19.06 H +ATOM 2040 HD11 LEU L 135 -9.197 -19.103 -3.857 1.00 20.73 H +ATOM 2041 HD12 LEU L 135 -10.734 -18.992 -4.749 1.00 20.73 H +ATOM 2042 HD13 LEU L 135 -9.993 -20.582 -4.447 1.00 20.73 H +ATOM 2043 HD21 LEU L 135 -7.094 -19.688 -5.043 1.00 23.30 H +ATOM 2044 HD22 LEU L 135 -7.823 -21.190 -5.658 1.00 23.30 H +ATOM 2045 HD23 LEU L 135 -7.100 -20.024 -6.791 1.00 23.30 H +ATOM 2046 N LEU L 136 -11.429 -17.054 -6.562 1.00 18.62 N +ATOM 2047 CA LEU L 136 -11.199 -15.618 -6.439 1.00 22.33 C +ATOM 2048 C LEU L 136 -10.392 -15.380 -5.173 1.00 22.00 C +ATOM 2049 O LEU L 136 -10.895 -15.576 -4.057 1.00 21.44 O +ATOM 2050 CB LEU L 136 -12.520 -14.854 -6.333 1.00 21.14 C +ATOM 2051 CG LEU L 136 -13.388 -14.593 -7.560 1.00 22.12 C +ATOM 2052 CD1 LEU L 136 -13.897 -15.887 -8.137 1.00 20.72 C +ATOM 2053 CD2 LEU L 136 -14.551 -13.701 -7.098 1.00 22.27 C +ATOM 2054 H LEU L 136 -11.991 -17.487 -5.844 1.00 18.62 H +ATOM 2055 HA LEU L 136 -10.638 -15.262 -7.303 1.00 22.33 H +ATOM 2056 HB3 LEU L 136 -12.339 -13.908 -5.823 1.00 21.14 H +ATOM 2057 HB2 LEU L 136 -13.134 -15.318 -5.561 1.00 21.14 H +ATOM 2058 HG LEU L 136 -12.803 -14.065 -8.313 1.00 22.12 H +ATOM 2059 HD11 LEU L 136 -14.514 -15.678 -9.011 1.00 20.72 H +ATOM 2060 HD12 LEU L 136 -13.053 -16.512 -8.429 1.00 20.72 H +ATOM 2061 HD13 LEU L 136 -14.493 -16.409 -7.389 1.00 20.72 H +ATOM 2062 HD21 LEU L 136 -15.203 -13.486 -7.945 1.00 22.27 H +ATOM 2063 HD22 LEU L 136 -15.120 -14.216 -6.324 1.00 22.27 H +ATOM 2064 HD23 LEU L 136 -14.156 -12.767 -6.697 1.00 22.27 H +ATOM 2065 N ASN L 137 -9.155 -14.926 -5.340 1.00 20.68 N +ATOM 2066 CA ASN L 137 -8.214 -14.926 -4.231 1.00 22.76 C +ATOM 2067 C ASN L 137 -7.910 -13.542 -3.681 1.00 20.42 C +ATOM 2068 O ASN L 137 -7.583 -12.639 -4.439 1.00 22.97 O +ATOM 2069 CB ASN L 137 -6.916 -15.582 -4.693 1.00 24.99 C +ATOM 2070 CG ASN L 137 -6.506 -16.708 -3.810 1.00 37.48 C +ATOM 2071 OD1 ASN L 137 -7.283 -17.641 -3.567 1.00 41.43 O +ATOM 2072 ND2 ASN L 137 -5.281 -16.644 -3.312 1.00 42.77 N +ATOM 2073 H ASN L 137 -8.862 -14.578 -6.242 1.00 20.68 H +ATOM 2074 HA ASN L 137 -8.634 -15.529 -3.426 1.00 22.76 H +ATOM 2075 HB3 ASN L 137 -6.122 -14.835 -4.720 1.00 24.99 H +ATOM 2076 HB2 ASN L 137 -7.037 -15.947 -5.713 1.00 24.99 H +ATOM 2077 HD22 ASN L 137 -4.943 -17.378 -2.706 1.00 42.77 H +ATOM 2078 HD21 ASN L 137 -4.684 -15.861 -3.538 1.00 42.77 H +ATOM 2079 N ASN L 138 -8.012 -13.396 -2.359 1.00 20.99 N +ATOM 2080 CA ASN L 138 -7.578 -12.201 -1.627 1.00 20.06 C +ATOM 2081 C ASN L 138 -8.136 -10.878 -2.158 1.00 22.27 C +ATOM 2082 O ASN L 138 -7.385 -10.021 -2.613 1.00 20.80 O +ATOM 2083 CB ASN L 138 -6.050 -12.142 -1.525 1.00 23.83 C +ATOM 2084 CG ASN L 138 -5.487 -13.274 -0.668 1.00 28.50 C +ATOM 2085 OD1 ASN L 138 -5.490 -14.466 -1.215 1.00 36.68 O +ATOM 2086 ND2 ASN L 138 -5.081 -13.073 0.484 1.00 25.63 N +ATOM 2087 H ASN L 138 -8.409 -14.137 -1.798 1.00 20.99 H +ATOM 2088 HA ASN L 138 -7.952 -12.309 -0.609 1.00 20.06 H +ATOM 2089 HB3 ASN L 138 -5.752 -11.183 -1.101 1.00 23.83 H +ATOM 2090 HB2 ASN L 138 -5.618 -12.194 -2.524 1.00 23.83 H +ATOM 2091 HD22 ASN L 138 -4.713 -13.839 1.031 1.00 25.63 H +ATOM 2092 HD21 ASN L 138 -5.118 -12.143 0.877 1.00 25.63 H +ATOM 2093 N PHE L 139 -9.450 -10.719 -2.053 1.00 18.52 N +ATOM 2094 CA PHE L 139 -10.123 -9.489 -2.479 1.00 16.76 C +ATOM 2095 C PHE L 139 -10.852 -8.765 -1.341 1.00 18.95 C +ATOM 2096 O PHE L 139 -11.124 -9.335 -0.275 1.00 19.40 O +ATOM 2097 CB PHE L 139 -11.078 -9.778 -3.649 1.00 19.91 C +ATOM 2098 CG PHE L 139 -12.187 -10.761 -3.319 1.00 21.79 C +ATOM 2099 CD1 PHE L 139 -13.414 -10.304 -2.848 1.00 20.95 C +ATOM 2100 CD2 PHE L 139 -12.001 -12.137 -3.493 1.00 19.91 C +ATOM 2101 CE1 PHE L 139 -14.458 -11.212 -2.539 1.00 23.99 C +ATOM 2102 CE2 PHE L 139 -13.036 -13.062 -3.186 1.00 22.59 C +ATOM 2103 CZ PHE L 139 -14.271 -12.590 -2.719 1.00 23.68 C +ATOM 2104 H PHE L 139 -10.019 -11.460 -1.669 1.00 18.52 H +ATOM 2105 HA PHE L 139 -9.353 -8.813 -2.851 1.00 16.76 H +ATOM 2106 HB3 PHE L 139 -10.506 -10.151 -4.499 1.00 19.91 H +ATOM 2107 HB2 PHE L 139 -11.516 -8.843 -3.997 1.00 19.91 H +ATOM 2108 HD1 PHE L 139 -13.581 -9.245 -2.714 1.00 20.95 H +ATOM 2109 HD2 PHE L 139 -11.059 -12.512 -3.866 1.00 19.91 H +ATOM 2110 HE1 PHE L 139 -15.401 -10.843 -2.164 1.00 23.99 H +ATOM 2111 HE2 PHE L 139 -12.869 -14.121 -3.313 1.00 22.59 H +ATOM 2112 HZ PHE L 139 -15.074 -13.277 -2.498 1.00 23.68 H +ATOM 2113 N TYR L 140 -11.144 -7.486 -1.573 1.00 18.05 N +ATOM 2114 CA TYR L 140 -11.902 -6.667 -0.623 1.00 20.33 C +ATOM 2115 C TYR L 140 -12.634 -5.576 -1.414 1.00 19.33 C +ATOM 2116 O TYR L 140 -12.043 -4.971 -2.308 1.00 20.37 O +ATOM 2117 CB TYR L 140 -10.992 -6.039 0.458 1.00 19.38 C +ATOM 2118 CG TYR L 140 -11.843 -5.397 1.532 1.00 19.79 C +ATOM 2119 CD1 TYR L 140 -12.291 -4.082 1.397 1.00 22.21 C +ATOM 2120 CD2 TYR L 140 -12.277 -6.134 2.635 1.00 19.14 C +ATOM 2121 CE1 TYR L 140 -13.116 -3.497 2.351 1.00 21.57 C +ATOM 2122 CE2 TYR L 140 -13.096 -5.560 3.587 1.00 21.35 C +ATOM 2123 CZ TYR L 140 -13.510 -4.248 3.442 1.00 20.50 C +ATOM 2124 OH TYR L 140 -14.338 -3.677 4.373 1.00 22.01 O +ATOM 2125 H TYR L 140 -10.840 -7.046 -2.430 1.00 18.05 H +ATOM 2126 HA TYR L 140 -12.643 -7.298 -0.132 1.00 20.33 H +ATOM 2127 HB3 TYR L 140 -10.353 -5.283 0.001 1.00 19.38 H +ATOM 2128 HB2 TYR L 140 -10.369 -6.815 0.904 1.00 19.38 H +ATOM 2129 HD1 TYR L 140 -11.997 -3.497 0.538 1.00 22.21 H +ATOM 2130 HD2 TYR L 140 -11.972 -7.164 2.750 1.00 19.14 H +ATOM 2131 HE1 TYR L 140 -13.438 -2.473 2.232 1.00 21.57 H +ATOM 2132 HE2 TYR L 140 -13.413 -6.135 4.444 1.00 21.35 H +ATOM 2133 HH TYR L 140 -14.525 -4.312 5.068 1.00 22.01 H +ATOM 2134 N PRO L 141 -13.924 -5.319 -1.105 1.00 20.54 N +ATOM 2135 CA PRO L 141 -14.779 -5.961 -0.090 1.00 20.24 C +ATOM 2136 C PRO L 141 -15.342 -7.313 -0.520 1.00 23.05 C +ATOM 2137 O PRO L 141 -15.065 -7.786 -1.615 1.00 19.01 O +ATOM 2138 CB PRO L 141 -15.903 -4.939 0.109 1.00 21.52 C +ATOM 2139 CG PRO L 141 -16.023 -4.257 -1.231 1.00 21.01 C +ATOM 2140 CD PRO L 141 -14.633 -4.234 -1.821 1.00 20.92 C +ATOM 2141 HA PRO L 141 -14.221 -6.076 0.839 1.00 20.24 H +ATOM 2142 HB3 PRO L 141 -15.598 -4.209 0.859 1.00 21.52 H +ATOM 2143 HB2 PRO L 141 -16.832 -5.464 0.331 1.00 21.52 H +ATOM 2144 HG3 PRO L 141 -16.372 -3.235 -1.087 1.00 21.01 H +ATOM 2145 HG2 PRO L 141 -16.681 -4.839 -1.876 1.00 21.01 H +ATOM 2146 HD2 PRO L 141 -14.688 -4.478 -2.882 1.00 20.92 H +ATOM 2147 HD3 PRO L 141 -14.159 -3.280 -1.590 1.00 20.92 H +ATOM 2148 N ARG L 142 -16.144 -7.914 0.353 1.00 21.71 N +ATOM 2149 CA ARG L 142 -16.752 -9.220 0.112 1.00 27.95 C +ATOM 2150 C ARG L 142 -17.616 -9.293 -1.150 1.00 27.58 C +ATOM 2151 O ARG L 142 -17.756 -10.362 -1.745 1.00 28.88 O +ATOM 2152 CB ARG L 142 -17.610 -9.576 1.323 1.00 32.48 C +ATOM 2153 CG ARG L 142 -17.460 -10.974 1.812 1.00 39.46 C +ATOM 2154 CD ARG L 142 -18.263 -11.157 3.099 1.00 43.78 C +ATOM 2155 NE ARG L 142 -18.006 -10.089 4.070 1.00 45.79 N +ATOM 2156 CZ ARG L 142 -18.415 -10.110 5.336 1.00 49.66 C +ATOM 2157 NH1 ARG L 142 -18.127 -9.092 6.136 1.00 51.33 N +ATOM 2158 NH2 ARG L 142 -19.108 -11.147 5.806 1.00 49.57 N +ATOM 2159 H ARG L 142 -16.359 -7.467 1.233 1.00 21.71 H +ATOM 2160 HA ARG L 142 -15.955 -9.959 0.026 1.00 27.95 H +ATOM 2161 HB3 ARG L 142 -18.658 -9.386 1.091 1.00 32.48 H +ATOM 2162 HB2 ARG L 142 -17.391 -8.884 2.136 1.00 32.48 H +ATOM 2163 HG3 ARG L 142 -16.408 -11.179 2.008 1.00 39.46 H +ATOM 2164 HG2 ARG L 142 -17.827 -11.665 1.054 1.00 39.46 H +ATOM 2165 HD3 ARG L 142 -18.017 -12.120 3.546 1.00 43.78 H +ATOM 2166 HD2 ARG L 142 -19.327 -11.183 2.862 1.00 43.78 H +ATOM 2167 HE ARG L 142 -17.481 -9.299 3.722 1.00 45.79 H +ATOM 2168 HH12 ARG L 142 -18.435 -9.103 7.098 1.00 51.33 H +ATOM 2169 HH11 ARG L 142 -17.600 -8.306 5.783 1.00 51.33 H +ATOM 2170 HH22 ARG L 142 -19.415 -11.155 6.768 1.00 49.57 H +ATOM 2171 HH21 ARG L 142 -19.326 -11.925 5.200 1.00 49.57 H +ATOM 2172 N GLU L 143 -18.218 -8.167 -1.532 1.00 27.65 N +ATOM 2173 CA GLU L 143 -19.112 -8.086 -2.693 1.00 29.84 C +ATOM 2174 C GLU L 143 -18.392 -8.474 -3.996 1.00 31.26 C +ATOM 2175 O GLU L 143 -17.473 -7.789 -4.415 1.00 25.48 O +ATOM 2176 CB GLU L 143 -19.685 -6.668 -2.826 1.00 34.18 C +ATOM 2177 CG GLU L 143 -20.866 -6.361 -1.914 1.00 38.45 C +ATOM 2178 CD GLU L 143 -20.491 -6.002 -0.475 1.00 43.04 C +ATOM 2179 OE1 GLU L 143 -19.286 -5.922 -0.118 1.00 35.29 O +ATOM 2180 OE2 GLU L 143 -21.441 -5.781 0.311 1.00 45.43 O +ATOM 2181 H GLU L 143 -18.068 -7.313 -1.014 1.00 27.65 H +ATOM 2182 HA GLU L 143 -19.940 -8.778 -2.538 1.00 29.84 H +ATOM 2183 HB3 GLU L 143 -19.974 -6.492 -3.862 1.00 34.18 H +ATOM 2184 HB2 GLU L 143 -18.893 -5.941 -2.647 1.00 34.18 H +ATOM 2185 HG3 GLU L 143 -21.547 -7.212 -1.908 1.00 38.45 H +ATOM 2186 HG2 GLU L 143 -21.454 -5.552 -2.346 1.00 38.45 H +ATOM 2187 N ALA L 144 -18.830 -9.577 -4.611 1.00 29.75 N +ATOM 2188 CA ALA L 144 -18.241 -10.117 -5.848 1.00 29.75 C +ATOM 2189 C ALA L 144 -19.313 -10.927 -6.577 1.00 32.84 C +ATOM 2190 O ALA L 144 -20.083 -11.644 -5.937 1.00 31.43 O +ATOM 2191 CB ALA L 144 -17.058 -11.014 -5.523 1.00 26.71 C +ATOM 2192 H ALA L 144 -19.610 -10.093 -4.229 1.00 29.75 H +ATOM 2193 HA ALA L 144 -17.911 -9.295 -6.483 1.00 29.75 H +ATOM 2194 HB1 ALA L 144 -16.633 -11.405 -6.447 1.00 26.71 H +ATOM 2195 HB2 ALA L 144 -16.300 -10.439 -4.991 1.00 26.71 H +ATOM 2196 HB3 ALA L 144 -17.390 -11.842 -4.897 1.00 26.71 H +ATOM 2197 N LYS L 145 -19.369 -10.797 -7.901 1.00 29.95 N +ATOM 2198 CA LYS L 145 -20.261 -11.618 -8.719 1.00 28.70 C +ATOM 2199 C LYS L 145 -19.453 -12.624 -9.555 1.00 28.13 C +ATOM 2200 O LYS L 145 -18.514 -12.247 -10.248 1.00 23.97 O +ATOM 2201 CB LYS L 145 -21.114 -10.733 -9.614 1.00 33.87 C +ATOM 2202 CG LYS L 145 -22.143 -11.481 -10.459 1.00 39.79 C +ATOM 2203 CD LYS L 145 -23.102 -10.519 -11.143 1.00 43.91 C +ATOM 2204 CE LYS L 145 -22.434 -9.751 -12.289 1.00 46.04 C +ATOM 2205 NZ LYS L 145 -23.327 -8.680 -12.836 1.00 47.06 N +ATOM 2206 H LYS L 145 -18.785 -10.117 -8.367 1.00 29.95 H +ATOM 2207 HA LYS L 145 -20.922 -12.175 -8.055 1.00 28.70 H +ATOM 2208 HB3 LYS L 145 -20.466 -10.150 -10.268 1.00 33.87 H +ATOM 2209 HB2 LYS L 145 -21.622 -9.986 -9.004 1.00 33.87 H +ATOM 2210 HG3 LYS L 145 -22.706 -12.164 -9.824 1.00 39.79 H +ATOM 2211 HG2 LYS L 145 -21.629 -12.078 -11.212 1.00 39.79 H +ATOM 2212 HD3 LYS L 145 -23.490 -9.811 -10.410 1.00 43.91 H +ATOM 2213 HD2 LYS L 145 -23.958 -11.073 -11.528 1.00 43.91 H +ATOM 2214 HE3 LYS L 145 -22.171 -10.446 -13.086 1.00 46.04 H +ATOM 2215 HE2 LYS L 145 -21.506 -9.303 -11.933 1.00 46.04 H +ATOM 2216 HZ1 LYS L 145 -22.764 -7.935 -13.220 1.00 47.06 H +ATOM 2217 HZ2 LYS L 145 -23.913 -9.068 -13.562 1.00 47.06 H +ATOM 2218 HZ3 LYS L 145 -23.908 -8.314 -12.095 1.00 47.06 H +ATOM 2219 N VAL L 146 -19.810 -13.902 -9.442 1.00 24.60 N +ATOM 2220 CA VAL L 146 -19.290 -14.952 -10.308 1.00 23.84 C +ATOM 2221 C VAL L 146 -20.424 -15.393 -11.251 1.00 24.72 C +ATOM 2222 O VAL L 146 -21.548 -15.636 -10.806 1.00 29.13 O +ATOM 2223 CB VAL L 146 -18.763 -16.154 -9.492 1.00 24.87 C +ATOM 2224 CG1 VAL L 146 -18.403 -17.343 -10.404 1.00 29.59 C +ATOM 2225 CG2 VAL L 146 -17.565 -15.743 -8.649 1.00 27.16 C +ATOM 2226 H VAL L 146 -20.470 -14.181 -8.731 1.00 24.60 H +ATOM 2227 HA VAL L 146 -18.473 -14.545 -10.904 1.00 23.84 H +ATOM 2228 HB VAL L 146 -19.556 -16.476 -8.816 1.00 24.87 H +ATOM 2229 HG11 VAL L 146 -18.036 -18.170 -9.796 1.00 29.59 H +ATOM 2230 HG12 VAL L 146 -19.289 -17.662 -10.953 1.00 29.59 H +ATOM 2231 HG13 VAL L 146 -17.629 -17.040 -11.109 1.00 29.59 H +ATOM 2232 HG21 VAL L 146 -17.208 -16.602 -8.081 1.00 27.16 H +ATOM 2233 HG22 VAL L 146 -16.769 -15.382 -9.300 1.00 27.16 H +ATOM 2234 HG23 VAL L 146 -17.859 -14.950 -7.961 1.00 27.16 H +ATOM 2235 N GLN L 147 -20.124 -15.445 -12.543 1.00 23.07 N +ATOM 2236 CA GLN L 147 -21.050 -15.956 -13.550 1.00 27.70 C +ATOM 2237 C GLN L 147 -20.368 -17.036 -14.387 1.00 25.22 C +ATOM 2238 O GLN L 147 -19.313 -16.804 -14.986 1.00 20.87 O +ATOM 2239 CB GLN L 147 -21.566 -14.827 -14.450 1.00 30.12 C +ATOM 2240 CG GLN L 147 -22.728 -14.032 -13.824 1.00 37.20 C +ATOM 2241 CD GLN L 147 -23.366 -13.033 -14.774 1.00 38.54 C +ATOM 2242 OE1 GLN L 147 -24.675 -12.867 -14.653 1.00 44.15 O +ATOM 2243 NE2 GLN L 147 -22.690 -12.404 -15.594 1.00 42.23 N +ATOM 2244 H GLN L 147 -19.223 -15.123 -12.866 1.00 23.07 H +ATOM 2245 HA GLN L 147 -21.902 -16.404 -13.038 1.00 27.70 H +ATOM 2246 HB3 GLN L 147 -21.886 -15.243 -15.405 1.00 30.12 H +ATOM 2247 HB2 GLN L 147 -20.747 -14.147 -14.683 1.00 30.12 H +ATOM 2248 HG3 GLN L 147 -22.372 -13.510 -12.936 1.00 37.20 H +ATOM 2249 HG2 GLN L 147 -23.488 -14.725 -13.464 1.00 37.20 H +ATOM 2250 HE22 GLN L 147 -23.135 -11.745 -16.216 1.00 42.23 H +ATOM 2251 HE21 GLN L 147 -21.692 -12.549 -15.643 1.00 42.23 H +ATOM 2252 N TRP L 148 -20.969 -18.220 -14.410 1.00 20.50 N +ATOM 2253 CA TRP L 148 -20.449 -19.316 -15.211 1.00 18.86 C +ATOM 2254 C TRP L 148 -21.065 -19.239 -16.600 1.00 19.30 C +ATOM 2255 O TRP L 148 -22.272 -19.005 -16.750 1.00 20.67 O +ATOM 2256 CB TRP L 148 -20.779 -20.667 -14.574 1.00 18.31 C +ATOM 2257 CG TRP L 148 -19.944 -21.017 -13.402 1.00 19.97 C +ATOM 2258 CD1 TRP L 148 -20.283 -20.904 -12.079 1.00 20.47 C +ATOM 2259 CD2 TRP L 148 -18.628 -21.569 -13.433 1.00 21.89 C +ATOM 2260 NE1 TRP L 148 -19.252 -21.352 -11.285 1.00 21.11 N +ATOM 2261 CE2 TRP L 148 -18.223 -21.764 -12.090 1.00 20.76 C +ATOM 2262 CE3 TRP L 148 -17.742 -21.914 -14.469 1.00 22.13 C +ATOM 2263 CZ2 TRP L 148 -16.977 -22.279 -11.754 1.00 19.42 C +ATOM 2264 CZ3 TRP L 148 -16.499 -22.437 -14.129 1.00 18.70 C +ATOM 2265 CH2 TRP L 148 -16.130 -22.612 -12.789 1.00 18.62 C +ATOM 2266 H TRP L 148 -21.805 -18.373 -13.864 1.00 20.50 H +ATOM 2267 HA TRP L 148 -19.367 -19.215 -15.294 1.00 18.86 H +ATOM 2268 HB3 TRP L 148 -20.692 -21.451 -15.326 1.00 18.31 H +ATOM 2269 HB2 TRP L 148 -21.830 -20.683 -14.286 1.00 18.31 H +ATOM 2270 HD1 TRP L 148 -21.248 -20.507 -11.801 1.00 20.47 H +ATOM 2271 HE1 TRP L 148 -19.345 -21.335 -10.279 1.00 21.11 H +ATOM 2272 HE3 TRP L 148 -18.034 -21.771 -15.499 1.00 22.13 H +ATOM 2273 HZ2 TRP L 148 -16.706 -22.404 -10.716 1.00 19.42 H +ATOM 2274 HZ3 TRP L 148 -15.800 -22.716 -14.904 1.00 18.70 H +ATOM 2275 HH2 TRP L 148 -15.153 -23.020 -12.577 1.00 18.62 H +ATOM 2276 N LYS L 149 -20.220 -19.414 -17.612 1.00 21.48 N +ATOM 2277 CA LYS L 149 -20.665 -19.526 -18.998 1.00 24.83 C +ATOM 2278 C LYS L 149 -20.107 -20.808 -19.605 1.00 23.13 C +ATOM 2279 O LYS L 149 -18.941 -21.179 -19.383 1.00 22.16 O +ATOM 2280 CB LYS L 149 -20.245 -18.309 -19.825 1.00 25.85 C +ATOM 2281 CG LYS L 149 -20.683 -16.967 -19.248 1.00 31.01 C +ATOM 2282 CD LYS L 149 -20.294 -15.813 -20.146 1.00 31.83 C +ATOM 2283 CE LYS L 149 -20.495 -14.488 -19.426 1.00 38.62 C +ATOM 2284 NZ LYS L 149 -20.669 -13.365 -20.390 1.00 40.94 N +ATOM 2285 H LYS L 149 -19.227 -19.474 -17.436 1.00 21.48 H +ATOM 2286 HA LYS L 149 -21.753 -19.588 -19.006 1.00 24.83 H +ATOM 2287 HB3 LYS L 149 -20.633 -18.410 -20.839 1.00 25.85 H +ATOM 2288 HB2 LYS L 149 -19.162 -18.313 -19.948 1.00 25.85 H +ATOM 2289 HG3 LYS L 149 -20.231 -16.830 -18.265 1.00 31.01 H +ATOM 2290 HG2 LYS L 149 -21.764 -16.968 -19.107 1.00 31.01 H +ATOM 2291 HD3 LYS L 149 -20.906 -15.833 -21.048 1.00 31.83 H +ATOM 2292 HD2 LYS L 149 -19.248 -15.914 -20.435 1.00 31.83 H +ATOM 2293 HE3 LYS L 149 -19.635 -14.288 -18.787 1.00 38.62 H +ATOM 2294 HE2 LYS L 149 -21.373 -14.554 -18.783 1.00 38.62 H +ATOM 2295 HZ1 LYS L 149 -21.478 -13.540 -20.969 1.00 40.94 H +ATOM 2296 HZ2 LYS L 149 -20.800 -12.502 -19.882 1.00 40.94 H +ATOM 2297 HZ3 LYS L 149 -19.848 -13.291 -20.973 1.00 40.94 H +ATOM 2298 N VAL L 150 -20.958 -21.503 -20.338 1.00 20.51 N +ATOM 2299 CA VAL L 150 -20.573 -22.735 -21.041 1.00 20.23 C +ATOM 2300 C VAL L 150 -20.993 -22.559 -22.499 1.00 20.92 C +ATOM 2301 O VAL L 150 -22.186 -22.408 -22.795 1.00 20.35 O +ATOM 2302 CB VAL L 150 -21.237 -23.999 -20.413 1.00 20.64 C +ATOM 2303 CG1 VAL L 150 -20.876 -25.249 -21.201 1.00 19.46 C +ATOM 2304 CG2 VAL L 150 -20.827 -24.168 -18.953 1.00 21.61 C +ATOM 2305 H VAL L 150 -21.915 -21.193 -20.432 1.00 20.51 H +ATOM 2306 HA VAL L 150 -19.489 -22.845 -20.995 1.00 20.23 H +ATOM 2307 HB VAL L 150 -22.319 -23.871 -20.451 1.00 20.64 H +ATOM 2308 HG11 VAL L 150 -21.351 -26.117 -20.744 1.00 19.46 H +ATOM 2309 HG12 VAL L 150 -21.224 -25.144 -22.229 1.00 19.46 H +ATOM 2310 HG13 VAL L 150 -19.794 -25.382 -21.196 1.00 19.46 H +ATOM 2311 HG21 VAL L 150 -21.305 -25.057 -18.541 1.00 21.61 H +ATOM 2312 HG22 VAL L 150 -19.744 -24.276 -18.889 1.00 21.61 H +ATOM 2313 HG23 VAL L 150 -21.139 -23.292 -18.384 1.00 21.61 H +ATOM 2314 N ASP L 151 -20.010 -22.561 -23.402 1.00 17.04 N +ATOM 2315 CA ASP L 151 -20.220 -22.166 -24.803 1.00 15.13 C +ATOM 2316 C ASP L 151 -21.007 -20.853 -24.897 1.00 17.57 C +ATOM 2317 O ASP L 151 -21.944 -20.718 -25.701 1.00 18.74 O +ATOM 2318 CB ASP L 151 -20.882 -23.294 -25.610 1.00 20.42 C +ATOM 2319 CG ASP L 151 -19.944 -24.473 -25.850 1.00 21.84 C +ATOM 2320 OD1 ASP L 151 -18.712 -24.258 -25.912 1.00 23.79 O +ATOM 2321 OD2 ASP L 151 -20.443 -25.609 -25.994 1.00 25.25 O +ATOM 2322 H ASP L 151 -19.078 -22.841 -23.133 1.00 17.04 H +ATOM 2323 HA ASP L 151 -19.238 -21.987 -25.240 1.00 15.13 H +ATOM 2324 HB3 ASP L 151 -21.223 -22.902 -26.568 1.00 20.42 H +ATOM 2325 HB2 ASP L 151 -21.772 -23.640 -25.085 1.00 20.42 H +ATOM 2326 N ASN L 152 -20.603 -19.907 -24.045 1.00 20.34 N +ATOM 2327 CA ASN L 152 -21.161 -18.556 -23.935 1.00 22.32 C +ATOM 2328 C ASN L 152 -22.569 -18.460 -23.328 1.00 22.43 C +ATOM 2329 O ASN L 152 -23.115 -17.363 -23.210 1.00 25.07 O +ATOM 2330 CB ASN L 152 -21.054 -17.785 -25.264 1.00 23.67 C +ATOM 2331 CG ASN L 152 -21.165 -16.283 -25.078 1.00 24.52 C +ATOM 2332 OD1 ASN L 152 -20.489 -15.693 -24.230 1.00 31.29 O +ATOM 2333 ND2 ASN L 152 -22.024 -15.658 -25.861 1.00 24.19 N +ATOM 2334 H ASN L 152 -19.848 -20.096 -23.401 1.00 20.34 H +ATOM 2335 HA ASN L 152 -20.508 -18.028 -23.240 1.00 22.32 H +ATOM 2336 HB3 ASN L 152 -21.835 -18.125 -25.944 1.00 23.67 H +ATOM 2337 HB2 ASN L 152 -20.105 -18.021 -25.745 1.00 23.67 H +ATOM 2338 HD22 ASN L 152 -22.142 -14.658 -25.784 1.00 24.19 H +ATOM 2339 HD21 ASN L 152 -22.563 -16.180 -26.537 1.00 24.19 H +ATOM 2340 N ALA L 153 -23.137 -19.593 -22.921 1.00 20.40 N +ATOM 2341 CA ALA L 153 -24.480 -19.598 -22.334 1.00 20.40 C +ATOM 2342 C ALA L 153 -24.402 -19.428 -20.833 1.00 20.53 C +ATOM 2343 O ALA L 153 -23.649 -20.128 -20.150 1.00 16.70 O +ATOM 2344 CB ALA L 153 -25.247 -20.862 -22.705 1.00 19.92 C +ATOM 2345 H ALA L 153 -22.642 -20.468 -23.014 1.00 20.40 H +ATOM 2346 HA ALA L 153 -25.025 -18.745 -22.739 1.00 20.40 H +ATOM 2347 HB1 ALA L 153 -26.238 -20.832 -22.253 1.00 19.92 H +ATOM 2348 HB2 ALA L 153 -25.344 -20.924 -23.789 1.00 19.92 H +ATOM 2349 HB3 ALA L 153 -24.708 -21.736 -22.339 1.00 19.92 H +ATOM 2350 N LEU L 154 -25.164 -18.473 -20.311 1.00 19.62 N +ATOM 2351 CA LEU L 154 -25.116 -18.205 -18.881 1.00 28.15 C +ATOM 2352 C LEU L 154 -25.753 -19.369 -18.137 1.00 24.40 C +ATOM 2353 O LEU L 154 -26.844 -19.820 -18.485 1.00 20.19 O +ATOM 2354 CB LEU L 154 -25.810 -16.875 -18.547 1.00 32.78 C +ATOM 2355 CG LEU L 154 -24.977 -15.579 -18.618 1.00 39.53 C +ATOM 2356 CD1 LEU L 154 -24.484 -15.242 -20.037 1.00 42.80 C +ATOM 2357 CD2 LEU L 154 -25.759 -14.399 -18.036 1.00 38.46 C +ATOM 2358 H LEU L 154 -25.776 -17.933 -20.906 1.00 19.62 H +ATOM 2359 HA LEU L 154 -24.071 -18.134 -18.579 1.00 28.15 H +ATOM 2360 HB3 LEU L 154 -26.270 -16.950 -17.562 1.00 32.78 H +ATOM 2361 HB2 LEU L 154 -26.694 -16.766 -19.176 1.00 32.78 H +ATOM 2362 HG LEU L 154 -24.096 -15.724 -17.994 1.00 39.53 H +ATOM 2363 HD11 LEU L 154 -23.905 -14.319 -20.011 1.00 42.80 H +ATOM 2364 HD12 LEU L 154 -23.857 -16.053 -20.406 1.00 42.80 H +ATOM 2365 HD13 LEU L 154 -25.340 -15.115 -20.699 1.00 42.80 H +ATOM 2366 HD21 LEU L 154 -25.152 -13.495 -18.096 1.00 38.46 H +ATOM 2367 HD22 LEU L 154 -26.679 -14.257 -18.603 1.00 38.46 H +ATOM 2368 HD23 LEU L 154 -26.003 -14.603 -16.994 1.00 38.46 H +ATOM 2369 N GLN L 155 -25.049 -19.862 -17.128 1.00 23.04 N +ATOM 2370 CA GLN L 155 -25.503 -20.983 -16.321 1.00 24.83 C +ATOM 2371 C GLN L 155 -26.330 -20.498 -15.133 1.00 28.61 C +ATOM 2372 O GLN L 155 -26.029 -19.462 -14.534 1.00 25.00 O +ATOM 2373 CB GLN L 155 -24.293 -21.782 -15.818 1.00 24.61 C +ATOM 2374 CG GLN L 155 -23.411 -22.334 -16.936 1.00 23.50 C +ATOM 2375 CD GLN L 155 -24.191 -23.224 -17.889 1.00 23.66 C +ATOM 2376 OE1 GLN L 155 -24.613 -24.386 -17.397 1.00 25.24 O +ATOM 2377 NE2 GLN L 155 -24.441 -22.859 -19.045 1.00 18.74 N +ATOM 2378 H GLN L 155 -24.155 -19.457 -16.891 1.00 23.04 H +ATOM 2379 HA GLN L 155 -26.122 -21.633 -16.939 1.00 24.83 H +ATOM 2380 HB3 GLN L 155 -24.638 -22.604 -15.190 1.00 24.61 H +ATOM 2381 HB2 GLN L 155 -23.692 -21.153 -15.161 1.00 24.61 H +ATOM 2382 HG3 GLN L 155 -22.588 -22.901 -16.502 1.00 23.50 H +ATOM 2383 HG2 GLN L 155 -22.970 -21.507 -17.492 1.00 23.50 H +ATOM 2384 HE22 GLN L 155 -24.961 -23.464 -19.664 1.00 18.74 H +ATOM 2385 HE21 GLN L 155 -24.125 -21.956 -19.369 1.00 18.74 H +ATOM 2386 N SER L 156 -27.379 -21.247 -14.808 1.00 27.65 N +ATOM 2387 CA SER L 156 -28.105 -21.049 -13.554 1.00 29.46 C +ATOM 2388 C SER L 156 -28.453 -22.412 -12.953 1.00 28.25 C +ATOM 2389 O SER L 156 -28.859 -23.333 -13.678 1.00 31.54 O +ATOM 2390 CB SER L 156 -29.370 -20.209 -13.786 1.00 28.73 C +ATOM 2391 OG SER L 156 -30.294 -20.895 -14.617 1.00 30.86 O +ATOM 2392 H SER L 156 -27.693 -21.975 -15.434 1.00 27.65 H +ATOM 2393 HA SER L 156 -27.457 -20.517 -12.857 1.00 29.46 H +ATOM 2394 HB3 SER L 156 -29.097 -19.262 -14.252 1.00 28.73 H +ATOM 2395 HB2 SER L 156 -29.839 -19.987 -12.827 1.00 28.73 H +ATOM 2396 HG SER L 156 -30.547 -21.722 -14.200 1.00 30.86 H +ATOM 2397 N GLY L 157 -28.283 -22.538 -11.642 1.00 25.54 N +ATOM 2398 CA GLY L 157 -28.793 -23.687 -10.901 1.00 27.25 C +ATOM 2399 C GLY L 157 -27.871 -24.883 -10.741 1.00 30.02 C +ATOM 2400 O GLY L 157 -28.274 -25.903 -10.179 1.00 33.64 O +ATOM 2401 H GLY L 157 -27.787 -21.825 -11.126 1.00 25.54 H +ATOM 2402 HA3 GLY L 157 -29.730 -24.015 -11.350 1.00 27.25 H +ATOM 2403 HA2 GLY L 157 -29.127 -23.358 -9.917 1.00 27.25 H +ATOM 2404 N ASN L 158 -26.643 -24.762 -11.230 1.00 20.95 N +ATOM 2405 CA ASN L 158 -25.678 -25.869 -11.201 1.00 21.34 C +ATOM 2406 C ASN L 158 -24.339 -25.501 -10.570 1.00 21.83 C +ATOM 2407 O ASN L 158 -23.323 -26.178 -10.801 1.00 21.60 O +ATOM 2408 CB ASN L 158 -25.457 -26.454 -12.610 1.00 24.38 C +ATOM 2409 CG ASN L 158 -25.262 -25.381 -13.684 1.00 26.09 C +ATOM 2410 OD1 ASN L 158 -24.982 -24.146 -13.267 1.00 32.43 O +ATOM 2411 ND2 ASN L 158 -25.393 -25.668 -14.886 1.00 21.43 N +ATOM 2412 H ASN L 158 -26.346 -23.887 -11.639 1.00 20.95 H +ATOM 2413 HA ASN L 158 -26.114 -26.659 -10.590 1.00 21.34 H +ATOM 2414 HB3 ASN L 158 -26.305 -27.084 -12.878 1.00 24.38 H +ATOM 2415 HB2 ASN L 158 -24.590 -27.114 -12.596 1.00 24.38 H +ATOM 2416 HD22 ASN L 158 -25.264 -24.957 -15.592 1.00 21.43 H +ATOM 2417 HD21 ASN L 158 -25.629 -26.612 -15.157 1.00 21.43 H +ATOM 2418 N SER L 159 -24.349 -24.450 -9.749 1.00 20.37 N +ATOM 2419 CA SER L 159 -23.154 -24.011 -9.043 1.00 18.67 C +ATOM 2420 C SER L 159 -23.420 -23.722 -7.568 1.00 22.70 C +ATOM 2421 O SER L 159 -24.568 -23.450 -7.166 1.00 21.09 O +ATOM 2422 CB SER L 159 -22.510 -22.787 -9.720 1.00 22.20 C +ATOM 2423 OG SER L 159 -23.357 -21.639 -9.728 1.00 23.38 O +ATOM 2424 H SER L 159 -25.204 -23.932 -9.602 1.00 20.37 H +ATOM 2425 HA SER L 159 -22.431 -24.826 -9.089 1.00 18.67 H +ATOM 2426 HB3 SER L 159 -22.236 -23.042 -10.744 1.00 22.20 H +ATOM 2427 HB2 SER L 159 -21.575 -22.544 -9.214 1.00 22.20 H +ATOM 2428 HG SER L 159 -23.570 -21.392 -8.825 1.00 23.38 H +ATOM 2429 N GLN L 160 -22.359 -23.829 -6.770 1.00 19.70 N +ATOM 2430 CA GLN L 160 -22.385 -23.414 -5.369 1.00 21.25 C +ATOM 2431 C GLN L 160 -21.135 -22.632 -5.043 1.00 20.33 C +ATOM 2432 O GLN L 160 -20.060 -22.903 -5.582 1.00 20.69 O +ATOM 2433 CB GLN L 160 -22.463 -24.609 -4.423 1.00 21.61 C +ATOM 2434 CG GLN L 160 -23.656 -25.491 -4.657 1.00 23.45 C +ATOM 2435 CD GLN L 160 -23.851 -26.482 -3.551 1.00 28.47 C +ATOM 2436 OE1 GLN L 160 -23.473 -27.648 -3.683 1.00 34.89 O +ATOM 2437 NE2 GLN L 160 -24.460 -26.039 -2.451 1.00 28.31 N +ATOM 2438 H GLN L 160 -21.494 -24.209 -7.128 1.00 19.70 H +ATOM 2439 HA GLN L 160 -23.254 -22.776 -5.205 1.00 21.25 H +ATOM 2440 HB3 GLN L 160 -22.472 -24.254 -3.392 1.00 21.61 H +ATOM 2441 HB2 GLN L 160 -21.552 -25.201 -4.513 1.00 21.61 H +ATOM 2442 HG3 GLN L 160 -23.535 -26.021 -5.602 1.00 23.45 H +ATOM 2443 HG2 GLN L 160 -24.550 -24.874 -4.753 1.00 23.45 H +ATOM 2444 HE22 GLN L 160 -24.617 -26.665 -1.674 1.00 28.31 H +ATOM 2445 HE21 GLN L 160 -24.764 -25.077 -2.395 1.00 28.31 H +ATOM 2446 N GLU L 161 -21.272 -21.704 -4.112 1.00 17.92 N +ATOM 2447 CA GLU L 161 -20.208 -20.744 -3.803 1.00 20.89 C +ATOM 2448 C GLU L 161 -19.951 -20.764 -2.302 1.00 22.91 C +ATOM 2449 O GLU L 161 -20.872 -21.019 -1.522 1.00 21.52 O +ATOM 2450 CB GLU L 161 -20.774 -19.379 -4.158 1.00 27.07 C +ATOM 2451 CG GLU L 161 -19.820 -18.360 -4.539 1.00 35.78 C +ATOM 2452 CD GLU L 161 -20.541 -17.126 -5.012 1.00 31.62 C +ATOM 2453 OE1 GLU L 161 -21.016 -16.334 -4.164 1.00 34.15 O +ATOM 2454 OE2 GLU L 161 -20.631 -16.965 -6.233 1.00 28.27 O +ATOM 2455 H GLU L 161 -22.132 -21.639 -3.586 1.00 17.92 H +ATOM 2456 HA GLU L 161 -19.300 -20.959 -4.367 1.00 20.89 H +ATOM 2457 HB3 GLU L 161 -21.377 -19.013 -3.327 1.00 27.07 H +ATOM 2458 HB2 GLU L 161 -21.514 -19.492 -4.951 1.00 27.07 H +ATOM 2459 HG3 GLU L 161 -19.185 -18.739 -5.340 1.00 35.78 H +ATOM 2460 HG2 GLU L 161 -19.195 -18.109 -3.682 1.00 35.78 H +ATOM 2461 N SER L 162 -18.726 -20.445 -1.897 1.00 20.17 N +ATOM 2462 CA SER L 162 -18.418 -20.268 -0.497 1.00 23.00 C +ATOM 2463 C SER L 162 -17.356 -19.169 -0.331 1.00 20.46 C +ATOM 2464 O SER L 162 -16.406 -19.100 -1.122 1.00 20.61 O +ATOM 2465 CB SER L 162 -17.918 -21.620 0.017 1.00 29.17 C +ATOM 2466 OG SER L 162 -17.249 -21.527 1.215 1.00 27.43 O +ATOM 2467 H SER L 162 -17.987 -20.321 -2.574 1.00 20.17 H +ATOM 2468 HA SER L 162 -19.322 -19.985 0.042 1.00 23.00 H +ATOM 2469 HB3 SER L 162 -17.264 -22.071 -0.729 1.00 29.17 H +ATOM 2470 HB2 SER L 162 -18.762 -22.301 0.126 1.00 29.17 H +ATOM 2471 HG SER L 162 -17.176 -22.399 1.610 1.00 27.43 H +ATOM 2472 N VAL L 163 -17.528 -18.314 0.679 1.00 20.35 N +ATOM 2473 CA VAL L 163 -16.557 -17.252 0.997 1.00 20.28 C +ATOM 2474 C VAL L 163 -15.820 -17.567 2.306 1.00 23.52 C +ATOM 2475 O VAL L 163 -16.402 -18.108 3.232 1.00 20.38 O +ATOM 2476 CB VAL L 163 -17.194 -15.817 1.039 1.00 22.95 C +ATOM 2477 CG1 VAL L 163 -18.176 -15.662 2.213 1.00 23.63 C +ATOM 2478 CG2 VAL L 163 -16.093 -14.729 1.082 1.00 20.85 C +ATOM 2479 H VAL L 163 -18.350 -18.380 1.262 1.00 20.35 H +ATOM 2480 HA VAL L 163 -15.812 -17.249 0.201 1.00 20.28 H +ATOM 2481 HB VAL L 163 -17.758 -15.679 0.117 1.00 22.95 H +ATOM 2482 HG11 VAL L 163 -18.595 -14.656 2.207 1.00 23.63 H +ATOM 2483 HG12 VAL L 163 -18.981 -16.390 2.113 1.00 23.63 H +ATOM 2484 HG13 VAL L 163 -17.649 -15.830 3.152 1.00 23.63 H +ATOM 2485 HG21 VAL L 163 -16.557 -13.743 1.111 1.00 20.85 H +ATOM 2486 HG22 VAL L 163 -15.479 -14.867 1.972 1.00 20.85 H +ATOM 2487 HG23 VAL L 163 -15.467 -14.810 0.193 1.00 20.85 H +ATOM 2488 N THR L 164 -14.535 -17.239 2.374 1.00 23.39 N +ATOM 2489 CA THR L 164 -13.765 -17.488 3.598 1.00 21.80 C +ATOM 2490 C THR L 164 -14.118 -16.443 4.658 1.00 22.10 C +ATOM 2491 O THR L 164 -14.697 -15.397 4.361 1.00 22.81 O +ATOM 2492 CB THR L 164 -12.245 -17.374 3.368 1.00 23.06 C +ATOM 2493 OG1 THR L 164 -11.947 -16.054 2.926 1.00 20.17 O +ATOM 2494 CG2 THR L 164 -11.747 -18.359 2.317 1.00 19.37 C +ATOM 2495 H THR L 164 -14.079 -16.814 1.579 1.00 23.39 H +ATOM 2496 HA THR L 164 -14.000 -18.482 3.978 1.00 21.80 H +ATOM 2497 HB THR L 164 -11.726 -17.562 4.308 1.00 23.06 H +ATOM 2498 HG1 THR L 164 -11.851 -15.476 3.686 1.00 20.17 H +ATOM 2499 HG21 THR L 164 -10.671 -18.242 2.189 1.00 19.37 H +ATOM 2500 HG22 THR L 164 -11.965 -19.377 2.640 1.00 19.37 H +ATOM 2501 HG23 THR L 164 -12.248 -18.164 1.369 1.00 19.37 H +ATOM 2502 N GLU L 165 -13.737 -16.731 5.894 1.00 20.46 N +ATOM 2503 CA GLU L 165 -13.644 -15.718 6.913 1.00 23.81 C +ATOM 2504 C GLU L 165 -12.612 -14.696 6.445 1.00 22.43 C +ATOM 2505 O GLU L 165 -11.806 -14.959 5.529 1.00 21.78 O +ATOM 2506 CB GLU L 165 -13.222 -16.324 8.264 1.00 23.22 C +ATOM 2507 CG GLU L 165 -11.781 -16.868 8.316 1.00 31.42 C +ATOM 2508 CD GLU L 165 -11.611 -18.310 7.798 1.00 41.29 C +ATOM 2509 OE1 GLU L 165 -12.466 -18.836 7.018 1.00 34.54 O +ATOM 2510 OE2 GLU L 165 -10.584 -18.917 8.194 1.00 44.09 O +ATOM 2511 H GLU L 165 -13.503 -17.682 6.142 1.00 20.46 H +ATOM 2512 HA GLU L 165 -14.612 -15.228 7.024 1.00 23.81 H +ATOM 2513 HB3 GLU L 165 -13.917 -17.118 8.536 1.00 23.22 H +ATOM 2514 HB2 GLU L 165 -13.355 -15.581 9.050 1.00 23.22 H +ATOM 2515 HG3 GLU L 165 -11.409 -16.806 9.339 1.00 31.42 H +ATOM 2516 HG2 GLU L 165 -11.124 -16.203 7.755 1.00 31.42 H +ATOM 2517 N GLN L 166 -12.624 -13.533 7.076 1.00 23.74 N +ATOM 2518 CA GLN L 166 -11.639 -12.502 6.752 1.00 22.40 C +ATOM 2519 C GLN L 166 -10.228 -12.937 7.160 1.00 22.58 C +ATOM 2520 O GLN L 166 -10.037 -13.588 8.200 1.00 21.39 O +ATOM 2521 CB GLN L 166 -12.040 -11.199 7.435 1.00 23.12 C +ATOM 2522 CG GLN L 166 -11.217 -10.001 7.038 1.00 23.97 C +ATOM 2523 CD GLN L 166 -11.857 -8.698 7.480 1.00 24.20 C +ATOM 2524 OE1 GLN L 166 -12.501 -8.627 8.536 1.00 24.02 O +ATOM 2525 NE2 GLN L 166 -11.681 -7.660 6.681 1.00 20.16 N +ATOM 2526 H GLN L 166 -13.317 -13.352 7.788 1.00 23.74 H +ATOM 2527 HA GLN L 166 -11.651 -12.342 5.674 1.00 22.40 H +ATOM 2528 HB3 GLN L 166 -11.991 -11.328 8.516 1.00 23.12 H +ATOM 2529 HB2 GLN L 166 -13.092 -10.996 7.236 1.00 23.12 H +ATOM 2530 HG3 GLN L 166 -11.088 -9.993 5.956 1.00 23.97 H +ATOM 2531 HG2 GLN L 166 -10.222 -10.083 7.476 1.00 23.97 H +ATOM 2532 HE22 GLN L 166 -12.082 -6.765 6.920 1.00 20.16 H +ATOM 2533 HE21 GLN L 166 -11.145 -7.762 5.831 1.00 20.16 H +ATOM 2534 N ASP L 167 -9.236 -12.544 6.360 1.00 21.95 N +ATOM 2535 CA ASP L 167 -7.850 -12.884 6.633 1.00 21.93 C +ATOM 2536 C ASP L 167 -7.308 -12.024 7.778 1.00 24.68 C +ATOM 2537 O ASP L 167 -7.524 -10.814 7.790 1.00 23.44 O +ATOM 2538 CB ASP L 167 -7.007 -12.695 5.374 1.00 22.15 C +ATOM 2539 CG ASP L 167 -5.620 -13.304 5.502 1.00 27.42 C +ATOM 2540 OD1 ASP L 167 -5.465 -14.497 5.172 1.00 27.94 O +ATOM 2541 OD2 ASP L 167 -4.687 -12.583 5.898 1.00 27.64 O +ATOM 2542 H ASP L 167 -9.438 -11.994 5.537 1.00 21.95 H +ATOM 2543 HA ASP L 167 -7.801 -13.931 6.931 1.00 21.93 H +ATOM 2544 HB3 ASP L 167 -6.917 -11.631 5.155 1.00 22.15 H +ATOM 2545 HB2 ASP L 167 -7.522 -13.141 4.523 1.00 22.15 H +ATOM 2546 N SER L 168 -6.613 -12.652 8.738 1.00 21.20 N +ATOM 2547 CA SER L 168 -6.080 -11.937 9.911 1.00 18.67 C +ATOM 2548 C SER L 168 -4.843 -11.098 9.603 1.00 25.11 C +ATOM 2549 O SER L 168 -4.422 -10.293 10.432 1.00 24.33 O +ATOM 2550 CB SER L 168 -5.771 -12.920 11.064 1.00 26.53 C +ATOM 2551 OG SER L 168 -6.940 -13.561 11.554 1.00 31.32 O +ATOM 2552 H SER L 168 -6.441 -13.645 8.670 1.00 21.20 H +ATOM 2553 HA SER L 168 -6.857 -11.257 10.260 1.00 18.67 H +ATOM 2554 HB3 SER L 168 -5.284 -12.383 11.878 1.00 26.53 H +ATOM 2555 HB2 SER L 168 -5.063 -13.673 10.718 1.00 26.53 H +ATOM 2556 HG SER L 168 -6.703 -14.160 12.266 1.00 31.32 H +ATOM 2557 N LYS L 169 -4.241 -11.280 8.425 1.00 25.18 N +ATOM 2558 CA LYS L 169 -3.045 -10.511 8.080 1.00 24.41 C +ATOM 2559 C LYS L 169 -3.298 -9.376 7.079 1.00 23.32 C +ATOM 2560 O LYS L 169 -2.752 -8.288 7.244 1.00 24.45 O +ATOM 2561 CB LYS L 169 -1.927 -11.419 7.555 1.00 28.54 C +ATOM 2562 CG LYS L 169 -1.406 -12.438 8.548 1.00 33.02 C +ATOM 2563 CD LYS L 169 -0.498 -13.428 7.816 1.00 42.26 C +ATOM 2564 CE LYS L 169 -0.122 -14.612 8.682 1.00 46.91 C +ATOM 2565 NZ LYS L 169 1.061 -14.301 9.511 1.00 47.85 N +ATOM 2566 H LYS L 169 -4.611 -11.951 7.767 1.00 25.18 H +ATOM 2567 HA LYS L 169 -2.681 -10.053 9.000 1.00 24.41 H +ATOM 2568 HB3 LYS L 169 -1.099 -10.804 7.202 1.00 28.54 H +ATOM 2569 HB2 LYS L 169 -2.272 -11.933 6.658 1.00 28.54 H +ATOM 2570 HG3 LYS L 169 -2.245 -12.974 8.992 1.00 33.02 H +ATOM 2571 HG2 LYS L 169 -0.836 -11.929 9.325 1.00 33.02 H +ATOM 2572 HD3 LYS L 169 0.407 -12.916 7.489 1.00 42.26 H +ATOM 2573 HD2 LYS L 169 -1.000 -13.782 6.916 1.00 42.26 H +ATOM 2574 HE3 LYS L 169 0.095 -15.471 8.048 1.00 46.91 H +ATOM 2575 HE2 LYS L 169 -0.961 -14.870 9.329 1.00 46.91 H +ATOM 2576 HZ1 LYS L 169 0.871 -13.488 10.079 1.00 47.85 H +ATOM 2577 HZ2 LYS L 169 1.269 -15.087 10.110 1.00 47.85 H +ATOM 2578 HZ3 LYS L 169 1.853 -14.115 8.912 1.00 47.85 H +ATOM 2579 N ASP L 170 -4.092 -9.625 6.038 1.00 22.79 N +ATOM 2580 CA ASP L 170 -4.333 -8.587 5.020 1.00 24.14 C +ATOM 2581 C ASP L 170 -5.798 -8.159 4.917 1.00 22.77 C +ATOM 2582 O ASP L 170 -6.145 -7.343 4.066 1.00 18.12 O +ATOM 2583 CB ASP L 170 -3.770 -8.988 3.643 1.00 26.40 C +ATOM 2584 CG ASP L 170 -4.547 -10.125 2.985 1.00 27.94 C +ATOM 2585 OD1 ASP L 170 -5.642 -10.487 3.465 1.00 23.23 O +ATOM 2586 OD2 ASP L 170 -4.055 -10.670 1.964 1.00 30.02 O +ATOM 2587 H ASP L 170 -4.532 -10.529 5.944 1.00 22.79 H +ATOM 2588 HA ASP L 170 -3.775 -7.706 5.338 1.00 24.14 H +ATOM 2589 HB3 ASP L 170 -2.725 -9.278 3.750 1.00 26.40 H +ATOM 2590 HB2 ASP L 170 -3.772 -8.120 2.984 1.00 26.40 H +ATOM 2591 N SER L 171 -6.646 -8.742 5.768 1.00 18.83 N +ATOM 2592 CA SER L 171 -8.060 -8.343 5.890 1.00 18.83 C +ATOM 2593 C SER L 171 -8.872 -8.552 4.591 1.00 20.75 C +ATOM 2594 O SER L 171 -9.918 -7.913 4.399 1.00 22.37 O +ATOM 2595 CB SER L 171 -8.208 -6.885 6.392 1.00 22.16 C +ATOM 2596 OG SER L 171 -7.317 -6.573 7.471 1.00 21.84 O +ATOM 2597 H SER L 171 -6.327 -9.492 6.365 1.00 18.83 H +ATOM 2598 HA SER L 171 -8.506 -8.986 6.649 1.00 18.83 H +ATOM 2599 HB3 SER L 171 -9.236 -6.714 6.711 1.00 22.16 H +ATOM 2600 HB2 SER L 171 -8.030 -6.197 5.565 1.00 22.16 H +ATOM 2601 HG SER L 171 -6.409 -6.691 7.182 1.00 21.84 H +ATOM 2602 N THR L 172 -8.409 -9.458 3.728 1.00 20.72 N +ATOM 2603 CA THR L 172 -9.164 -9.804 2.509 1.00 19.83 C +ATOM 2604 C THR L 172 -10.044 -11.035 2.691 1.00 21.66 C +ATOM 2605 O THR L 172 -9.992 -11.722 3.722 1.00 20.81 O +ATOM 2606 CB THR L 172 -8.234 -10.062 1.316 1.00 18.40 C +ATOM 2607 OG1 THR L 172 -7.407 -11.208 1.591 1.00 22.51 O +ATOM 2608 CG2 THR L 172 -7.350 -8.799 0.999 1.00 19.54 C +ATOM 2609 H THR L 172 -7.528 -9.919 3.904 1.00 20.72 H +ATOM 2610 HA THR L 172 -9.809 -8.961 2.260 1.00 19.83 H +ATOM 2611 HB THR L 172 -8.847 -10.281 0.442 1.00 18.40 H +ATOM 2612 HG1 THR L 172 -6.759 -10.982 2.263 1.00 22.51 H +ATOM 2613 HG21 THR L 172 -6.702 -9.013 0.149 1.00 19.54 H +ATOM 2614 HG22 THR L 172 -7.995 -7.954 0.760 1.00 19.54 H +ATOM 2615 HG23 THR L 172 -6.740 -8.555 1.868 1.00 19.54 H +ATOM 2616 N TYR L 173 -10.825 -11.322 1.655 1.00 20.50 N +ATOM 2617 CA TYR L 173 -11.627 -12.540 1.575 1.00 20.46 C +ATOM 2618 C TYR L 173 -11.219 -13.310 0.329 1.00 21.90 C +ATOM 2619 O TYR L 173 -10.672 -12.735 -0.614 1.00 19.98 O +ATOM 2620 CB TYR L 173 -13.110 -12.174 1.471 1.00 23.62 C +ATOM 2621 CG TYR L 173 -13.607 -11.383 2.654 1.00 25.63 C +ATOM 2622 CD1 TYR L 173 -13.481 -9.992 2.700 1.00 28.59 C +ATOM 2623 CD2 TYR L 173 -14.169 -12.034 3.755 1.00 24.72 C +ATOM 2624 CE1 TYR L 173 -13.922 -9.262 3.820 1.00 26.56 C +ATOM 2625 CE2 TYR L 173 -14.613 -11.325 4.870 1.00 25.97 C +ATOM 2626 CZ TYR L 173 -14.490 -9.943 4.894 1.00 26.66 C +ATOM 2627 OH TYR L 173 -14.927 -9.245 5.992 1.00 25.97 O +ATOM 2628 H TYR L 173 -10.883 -10.684 0.874 1.00 20.50 H +ATOM 2629 HA TYR L 173 -11.458 -13.153 2.460 1.00 20.46 H +ATOM 2630 HB3 TYR L 173 -13.701 -13.084 1.370 1.00 23.62 H +ATOM 2631 HB2 TYR L 173 -13.279 -11.604 0.557 1.00 23.62 H +ATOM 2632 HD1 TYR L 173 -13.040 -9.462 1.869 1.00 28.59 H +ATOM 2633 HD2 TYR L 173 -14.267 -13.110 3.754 1.00 24.72 H +ATOM 2634 HE1 TYR L 173 -13.818 -8.187 3.839 1.00 26.56 H +ATOM 2635 HE2 TYR L 173 -15.049 -11.851 5.706 1.00 25.97 H +ATOM 2636 HH TYR L 173 -14.587 -8.348 5.957 1.00 25.97 H +ATOM 2637 N SER L 174 -11.496 -14.606 0.327 1.00 21.37 N +ATOM 2638 CA SER L 174 -11.388 -15.398 -0.889 1.00 19.24 C +ATOM 2639 C SER L 174 -12.698 -16.142 -1.116 1.00 20.36 C +ATOM 2640 O SER L 174 -13.493 -16.329 -0.177 1.00 20.31 O +ATOM 2641 CB SER L 174 -10.164 -16.336 -0.824 1.00 19.91 C +ATOM 2642 OG SER L 174 -8.950 -15.583 -0.715 1.00 19.56 O +ATOM 2643 H SER L 174 -11.788 -15.061 1.180 1.00 21.37 H +ATOM 2644 HA SER L 174 -11.242 -14.713 -1.724 1.00 19.24 H +ATOM 2645 HB3 SER L 174 -10.130 -16.951 -1.723 1.00 19.91 H +ATOM 2646 HB2 SER L 174 -10.259 -16.998 0.037 1.00 19.91 H +ATOM 2647 HG SER L 174 -8.365 -16.008 -0.084 1.00 19.56 H +ATOM 2648 N LEU L 175 -12.929 -16.564 -2.352 1.00 20.06 N +ATOM 2649 CA LEU L 175 -14.201 -17.193 -2.709 1.00 21.62 C +ATOM 2650 C LEU L 175 -13.955 -18.291 -3.717 1.00 23.00 C +ATOM 2651 O LEU L 175 -13.153 -18.131 -4.636 1.00 22.41 O +ATOM 2652 CB LEU L 175 -15.145 -16.145 -3.303 1.00 20.19 C +ATOM 2653 CG LEU L 175 -16.549 -16.592 -3.739 1.00 23.21 C +ATOM 2654 CD1 LEU L 175 -17.538 -15.431 -3.578 1.00 27.18 C +ATOM 2655 CD2 LEU L 175 -16.583 -17.122 -5.173 1.00 24.61 C +ATOM 2656 H LEU L 175 -12.221 -16.453 -3.064 1.00 20.06 H +ATOM 2657 HA LEU L 175 -14.655 -17.620 -1.815 1.00 21.62 H +ATOM 2658 HB3 LEU L 175 -14.651 -15.654 -4.141 1.00 20.19 H +ATOM 2659 HB2 LEU L 175 -15.236 -15.312 -2.606 1.00 20.19 H +ATOM 2660 HG LEU L 175 -16.866 -17.397 -3.076 1.00 23.21 H +ATOM 2661 HD11 LEU L 175 -18.532 -15.754 -3.889 1.00 27.18 H +ATOM 2662 HD12 LEU L 175 -17.567 -15.120 -2.534 1.00 27.18 H +ATOM 2663 HD13 LEU L 175 -17.219 -14.593 -4.197 1.00 27.18 H +ATOM 2664 HD21 LEU L 175 -17.600 -17.423 -5.426 1.00 24.61 H +ATOM 2665 HD22 LEU L 175 -16.255 -16.340 -5.858 1.00 24.61 H +ATOM 2666 HD23 LEU L 175 -15.918 -17.982 -5.259 1.00 24.61 H +ATOM 2667 N SER L 176 -14.661 -19.406 -3.536 1.00 21.41 N +ATOM 2668 CA SER L 176 -14.582 -20.535 -4.445 1.00 24.80 C +ATOM 2669 C SER L 176 -15.983 -20.760 -5.005 1.00 27.61 C +ATOM 2670 O SER L 176 -16.967 -20.690 -4.263 1.00 27.64 O +ATOM 2671 CB SER L 176 -14.082 -21.754 -3.661 1.00 27.48 C +ATOM 2672 OG SER L 176 -14.029 -22.950 -4.423 1.00 36.47 O +ATOM 2673 H SER L 176 -15.280 -19.488 -2.742 1.00 21.41 H +ATOM 2674 HA SER L 176 -13.891 -20.309 -5.257 1.00 24.80 H +ATOM 2675 HB3 SER L 176 -14.718 -21.909 -2.789 1.00 27.48 H +ATOM 2676 HB2 SER L 176 -13.094 -21.541 -3.254 1.00 27.48 H +ATOM 2677 HG SER L 176 -14.907 -23.163 -4.747 1.00 36.47 H +ATOM 2678 N SER L 177 -16.085 -20.963 -6.318 1.00 22.69 N +ATOM 2679 CA SER L 177 -17.342 -21.355 -6.935 1.00 23.35 C +ATOM 2680 C SER L 177 -17.133 -22.644 -7.726 1.00 22.47 C +ATOM 2681 O SER L 177 -16.172 -22.781 -8.493 1.00 25.08 O +ATOM 2682 CB SER L 177 -17.891 -20.242 -7.833 1.00 26.27 C +ATOM 2683 OG SER L 177 -19.075 -20.660 -8.496 1.00 23.43 O +ATOM 2684 H SER L 177 -15.276 -20.845 -6.912 1.00 22.69 H +ATOM 2685 HA SER L 177 -18.067 -21.549 -6.145 1.00 23.35 H +ATOM 2686 HB3 SER L 177 -17.139 -19.968 -8.572 1.00 26.27 H +ATOM 2687 HB2 SER L 177 -18.105 -19.361 -7.229 1.00 26.27 H +ATOM 2688 HG SER L 177 -19.743 -20.888 -7.845 1.00 23.43 H +ATOM 2689 N THR L 178 -18.029 -23.594 -7.522 1.00 20.85 N +ATOM 2690 CA THR L 178 -17.926 -24.878 -8.188 1.00 21.10 C +ATOM 2691 C THR L 178 -19.134 -25.088 -9.063 1.00 22.33 C +ATOM 2692 O THR L 178 -20.263 -25.018 -8.588 1.00 21.91 O +ATOM 2693 CB THR L 178 -17.831 -26.039 -7.171 1.00 21.18 C +ATOM 2694 OG1 THR L 178 -16.691 -25.829 -6.324 1.00 26.90 O +ATOM 2695 CG2 THR L 178 -17.721 -27.393 -7.902 1.00 21.72 C +ATOM 2696 H THR L 178 -18.802 -23.432 -6.893 1.00 20.85 H +ATOM 2697 HA THR L 178 -17.033 -24.881 -8.812 1.00 21.10 H +ATOM 2698 HB THR L 178 -18.731 -26.043 -6.556 1.00 21.18 H +ATOM 2699 HG1 THR L 178 -16.789 -24.997 -5.856 1.00 26.90 H +ATOM 2700 HG21 THR L 178 -17.655 -28.198 -7.170 1.00 21.72 H +ATOM 2701 HG22 THR L 178 -18.602 -27.542 -8.526 1.00 21.72 H +ATOM 2702 HG23 THR L 178 -16.828 -27.397 -8.527 1.00 21.72 H +ATOM 2703 N LEU L 179 -18.882 -25.317 -10.346 1.00 18.39 N +ATOM 2704 CA LEU L 179 -19.920 -25.704 -11.302 1.00 20.34 C +ATOM 2705 C LEU L 179 -19.922 -27.230 -11.392 1.00 21.67 C +ATOM 2706 O LEU L 179 -18.902 -27.834 -11.719 1.00 21.94 O +ATOM 2707 CB LEU L 179 -19.631 -25.081 -12.676 1.00 18.48 C +ATOM 2708 CG LEU L 179 -20.581 -25.352 -13.867 1.00 20.28 C +ATOM 2709 CD1 LEU L 179 -21.865 -24.525 -13.694 1.00 19.49 C +ATOM 2710 CD2 LEU L 179 -19.952 -25.021 -15.195 1.00 21.78 C +ATOM 2711 H LEU L 179 -17.940 -25.226 -10.700 1.00 18.39 H +ATOM 2712 HA LEU L 179 -20.890 -25.360 -10.944 1.00 20.34 H +ATOM 2713 HB3 LEU L 179 -18.613 -25.333 -12.971 1.00 18.48 H +ATOM 2714 HB2 LEU L 179 -19.510 -24.004 -12.558 1.00 18.48 H +ATOM 2715 HG LEU L 179 -20.847 -26.409 -13.864 1.00 20.28 H +ATOM 2716 HD11 LEU L 179 -22.536 -24.715 -14.532 1.00 19.49 H +ATOM 2717 HD12 LEU L 179 -22.358 -24.808 -12.764 1.00 19.49 H +ATOM 2718 HD13 LEU L 179 -21.614 -23.465 -13.663 1.00 19.49 H +ATOM 2719 HD21 LEU L 179 -20.661 -25.230 -15.996 1.00 21.78 H +ATOM 2720 HD22 LEU L 179 -19.681 -23.965 -15.216 1.00 21.78 H +ATOM 2721 HD23 LEU L 179 -19.058 -25.628 -15.335 1.00 21.78 H +ATOM 2722 N THR L 180 -21.058 -27.861 -11.113 1.00 23.51 N +ATOM 2723 CA THR L 180 -21.107 -29.324 -11.184 1.00 24.60 C +ATOM 2724 C THR L 180 -22.038 -29.860 -12.261 1.00 24.86 C +ATOM 2725 O THR L 180 -23.237 -29.552 -12.286 1.00 23.07 O +ATOM 2726 CB THR L 180 -21.404 -29.963 -9.817 1.00 28.46 C +ATOM 2727 OG1 THR L 180 -20.434 -29.501 -8.875 1.00 29.07 O +ATOM 2728 CG2 THR L 180 -21.309 -31.497 -9.903 1.00 29.89 C +ATOM 2729 H THR L 180 -21.879 -27.332 -10.854 1.00 23.51 H +ATOM 2730 HA THR L 180 -20.104 -29.649 -11.460 1.00 24.60 H +ATOM 2731 HB THR L 180 -22.402 -29.675 -9.487 1.00 28.46 H +ATOM 2732 HG1 THR L 180 -20.485 -28.545 -8.806 1.00 29.07 H +ATOM 2733 HG21 THR L 180 -21.522 -31.930 -8.926 1.00 29.89 H +ATOM 2734 HG22 THR L 180 -22.033 -31.866 -10.629 1.00 29.89 H +ATOM 2735 HG23 THR L 180 -20.304 -31.782 -10.215 1.00 29.89 H +ATOM 2736 N LEU L 181 -21.461 -30.660 -13.152 1.00 20.54 N +ATOM 2737 CA LEU L 181 -22.188 -31.264 -14.264 1.00 24.47 C +ATOM 2738 C LEU L 181 -21.964 -32.771 -14.269 1.00 24.83 C +ATOM 2739 O LEU L 181 -20.948 -33.260 -13.760 1.00 23.96 O +ATOM 2740 CB LEU L 181 -21.705 -30.683 -15.600 1.00 26.52 C +ATOM 2741 CG LEU L 181 -21.719 -29.167 -15.818 1.00 32.15 C +ATOM 2742 CD1 LEU L 181 -21.167 -28.846 -17.205 1.00 35.07 C +ATOM 2743 CD2 LEU L 181 -23.116 -28.585 -15.655 1.00 33.43 C +ATOM 2744 H LEU L 181 -20.477 -30.874 -13.076 1.00 20.54 H +ATOM 2745 HA LEU L 181 -23.253 -31.060 -14.149 1.00 24.47 H +ATOM 2746 HB3 LEU L 181 -22.250 -31.163 -16.413 1.00 26.52 H +ATOM 2747 HB2 LEU L 181 -20.705 -31.062 -15.811 1.00 26.52 H +ATOM 2748 HG LEU L 181 -21.067 -28.708 -15.075 1.00 32.15 H +ATOM 2749 HD11 LEU L 181 -21.177 -27.767 -17.360 1.00 35.07 H +ATOM 2750 HD12 LEU L 181 -20.144 -29.214 -17.284 1.00 35.07 H +ATOM 2751 HD13 LEU L 181 -21.785 -29.327 -17.963 1.00 35.07 H +ATOM 2752 HD21 LEU L 181 -23.083 -27.508 -15.818 1.00 33.43 H +ATOM 2753 HD22 LEU L 181 -23.787 -29.041 -16.383 1.00 33.43 H +ATOM 2754 HD23 LEU L 181 -23.480 -28.789 -14.648 1.00 33.43 H +ATOM 2755 N SER L 182 -22.902 -33.514 -14.851 1.00 24.87 N +ATOM 2756 CA SER L 182 -22.645 -34.910 -15.152 1.00 24.55 C +ATOM 2757 C SER L 182 -21.566 -34.946 -16.235 1.00 24.68 C +ATOM 2758 O SER L 182 -21.472 -34.018 -17.047 1.00 23.80 O +ATOM 2759 CB SER L 182 -23.916 -35.599 -15.652 1.00 27.45 C +ATOM 2760 OG SER L 182 -24.300 -35.099 -16.922 1.00 26.71 O +ATOM 2761 H SER L 182 -23.796 -33.107 -15.085 1.00 24.87 H +ATOM 2762 HA SER L 182 -22.282 -35.416 -14.257 1.00 24.55 H +ATOM 2763 HB3 SER L 182 -24.723 -35.434 -14.938 1.00 27.45 H +ATOM 2764 HB2 SER L 182 -23.743 -36.673 -15.722 1.00 27.45 H +ATOM 2765 HG SER L 182 -24.724 -34.244 -16.815 1.00 26.71 H +ATOM 2766 N LYS L 183 -20.766 -36.013 -16.250 1.00 28.03 N +ATOM 2767 CA LYS L 183 -19.770 -36.246 -17.308 1.00 28.78 C +ATOM 2768 C LYS L 183 -20.384 -36.084 -18.695 1.00 28.26 C +ATOM 2769 O LYS L 183 -19.763 -35.489 -19.587 1.00 28.56 O +ATOM 2770 CB LYS L 183 -19.133 -37.642 -17.157 1.00 28.89 C +ATOM 2771 CG LYS L 183 -18.011 -37.948 -18.143 1.00 33.93 C +ATOM 2772 CD LYS L 183 -17.591 -39.406 -18.044 1.00 35.53 C +ATOM 2773 CE LYS L 183 -16.458 -39.722 -19.000 1.00 43.94 C +ATOM 2774 NZ LYS L 183 -16.012 -41.134 -18.881 1.00 47.99 N +ATOM 2775 H LYS L 183 -20.830 -36.702 -15.514 1.00 28.03 H +ATOM 2776 HA LYS L 183 -18.981 -35.502 -17.199 1.00 28.78 H +ATOM 2777 HB3 LYS L 183 -19.908 -38.403 -17.245 1.00 28.89 H +ATOM 2778 HB2 LYS L 183 -18.761 -37.760 -16.139 1.00 28.89 H +ATOM 2779 HG3 LYS L 183 -17.155 -37.308 -17.929 1.00 33.93 H +ATOM 2780 HG2 LYS L 183 -18.351 -37.736 -19.157 1.00 33.93 H +ATOM 2781 HD3 LYS L 183 -18.445 -40.045 -18.269 1.00 35.53 H +ATOM 2782 HD2 LYS L 183 -17.276 -39.624 -17.024 1.00 35.53 H +ATOM 2783 HE3 LYS L 183 -15.617 -39.058 -18.798 1.00 43.94 H +ATOM 2784 HE2 LYS L 183 -16.782 -39.529 -20.023 1.00 43.94 H +ATOM 2785 HZ1 LYS L 183 -16.784 -41.750 -19.091 1.00 47.99 H +ATOM 2786 HZ2 LYS L 183 -15.259 -41.306 -19.531 1.00 47.99 H +ATOM 2787 HZ3 LYS L 183 -15.689 -41.308 -17.940 1.00 47.99 H +ATOM 2788 N ALA L 184 -21.605 -36.601 -18.861 1.00 23.37 N +ATOM 2789 CA ALA L 184 -22.320 -36.556 -20.140 1.00 25.59 C +ATOM 2790 C ALA L 184 -22.563 -35.125 -20.618 1.00 24.61 C +ATOM 2791 O ALA L 184 -22.289 -34.816 -21.779 1.00 24.11 O +ATOM 2792 CB ALA L 184 -23.637 -37.330 -20.061 1.00 27.79 C +ATOM 2793 H ALA L 184 -22.074 -37.047 -18.086 1.00 23.37 H +ATOM 2794 HA ALA L 184 -21.694 -37.049 -20.884 1.00 25.59 H +ATOM 2795 HB1 ALA L 184 -24.147 -37.280 -21.023 1.00 27.79 H +ATOM 2796 HB2 ALA L 184 -23.433 -38.371 -19.812 1.00 27.79 H +ATOM 2797 HB3 ALA L 184 -24.272 -36.891 -19.291 1.00 27.79 H +ATOM 2798 N ASP L 185 -23.061 -34.266 -19.723 1.00 23.08 N +ATOM 2799 CA ASP L 185 -23.282 -32.851 -20.036 1.00 25.88 C +ATOM 2800 C ASP L 185 -21.967 -32.122 -20.265 1.00 26.14 C +ATOM 2801 O ASP L 185 -21.841 -31.344 -21.210 1.00 27.36 O +ATOM 2802 CB ASP L 185 -24.058 -32.143 -18.919 1.00 30.22 C +ATOM 2803 CG ASP L 185 -25.520 -32.543 -18.870 1.00 35.68 C +ATOM 2804 OD1 ASP L 185 -26.015 -33.196 -19.818 1.00 36.15 O +ATOM 2805 OD2 ASP L 185 -26.175 -32.201 -17.865 1.00 37.55 O +ATOM 2806 H ASP L 185 -23.299 -34.585 -18.795 1.00 23.08 H +ATOM 2807 HA ASP L 185 -23.870 -32.791 -20.952 1.00 25.88 H +ATOM 2808 HB3 ASP L 185 -23.982 -31.064 -19.053 1.00 30.22 H +ATOM 2809 HB2 ASP L 185 -23.591 -32.361 -17.959 1.00 30.22 H +ATOM 2810 N TYR L 186 -20.991 -32.374 -19.391 1.00 24.09 N +ATOM 2811 CA TYR L 186 -19.666 -31.776 -19.535 1.00 23.32 C +ATOM 2812 C TYR L 186 -19.097 -32.030 -20.933 1.00 24.47 C +ATOM 2813 O TYR L 186 -18.518 -31.130 -21.547 1.00 24.15 O +ATOM 2814 CB TYR L 186 -18.707 -32.306 -18.469 1.00 25.15 C +ATOM 2815 CG TYR L 186 -17.290 -31.761 -18.586 1.00 23.41 C +ATOM 2816 CD1 TYR L 186 -17.000 -30.436 -18.256 1.00 24.07 C +ATOM 2817 CD2 TYR L 186 -16.239 -32.578 -18.994 1.00 21.72 C +ATOM 2818 CE1 TYR L 186 -15.698 -29.926 -18.362 1.00 22.40 C +ATOM 2819 CE2 TYR L 186 -14.922 -32.078 -19.082 1.00 23.45 C +ATOM 2820 CZ TYR L 186 -14.667 -30.757 -18.775 1.00 24.08 C +ATOM 2821 OH TYR L 186 -13.380 -30.255 -18.868 1.00 24.26 O +ATOM 2822 H TYR L 186 -21.160 -32.990 -18.609 1.00 24.09 H +ATOM 2823 HA TYR L 186 -19.763 -30.699 -19.399 1.00 23.32 H +ATOM 2824 HB3 TYR L 186 -18.681 -33.395 -18.516 1.00 25.15 H +ATOM 2825 HB2 TYR L 186 -19.103 -32.075 -17.480 1.00 25.15 H +ATOM 2826 HD1 TYR L 186 -17.786 -29.781 -17.911 1.00 24.07 H +ATOM 2827 HD2 TYR L 186 -16.425 -33.611 -19.249 1.00 21.72 H +ATOM 2828 HE1 TYR L 186 -15.502 -28.891 -18.123 1.00 22.40 H +ATOM 2829 HE2 TYR L 186 -14.117 -32.729 -19.389 1.00 23.45 H +ATOM 2830 HH TYR L 186 -12.786 -30.948 -19.165 1.00 24.26 H +ATOM 2831 N GLU L 187 -19.279 -33.250 -21.440 1.00 25.71 N +ATOM 2832 CA GLU L 187 -18.707 -33.639 -22.735 1.00 28.01 C +ATOM 2833 C GLU L 187 -19.497 -33.123 -23.933 1.00 28.22 C +ATOM 2834 O GLU L 187 -19.089 -33.323 -25.085 1.00 28.91 O +ATOM 2835 CB GLU L 187 -18.545 -35.159 -22.832 1.00 31.27 C +ATOM 2836 CG GLU L 187 -17.464 -35.717 -21.931 1.00 35.20 C +ATOM 2837 CD GLU L 187 -17.322 -37.225 -22.040 1.00 36.02 C +ATOM 2838 OE1 GLU L 187 -18.129 -37.861 -22.758 1.00 36.97 O +ATOM 2839 OE2 GLU L 187 -16.396 -37.770 -21.399 1.00 38.99 O +ATOM 2840 H GLU L 187 -19.822 -33.933 -20.931 1.00 25.71 H +ATOM 2841 HA GLU L 187 -17.710 -33.203 -22.793 1.00 28.01 H +ATOM 2842 HB3 GLU L 187 -18.333 -35.435 -23.865 1.00 31.27 H +ATOM 2843 HB2 GLU L 187 -19.495 -35.640 -22.597 1.00 31.27 H +ATOM 2844 HG3 GLU L 187 -17.680 -35.447 -20.897 1.00 35.20 H +ATOM 2845 HG2 GLU L 187 -16.512 -35.245 -22.173 1.00 35.20 H +ATOM 2846 N LYS L 188 -20.628 -32.474 -23.673 1.00 25.91 N +ATOM 2847 CA LYS L 188 -21.435 -31.906 -24.750 1.00 29.59 C +ATOM 2848 C LYS L 188 -20.922 -30.527 -25.147 1.00 26.55 C +ATOM 2849 O LYS L 188 -21.313 -30.001 -26.185 1.00 26.38 O +ATOM 2850 CB LYS L 188 -22.911 -31.811 -24.348 1.00 30.90 C +ATOM 2851 CG LYS L 188 -23.684 -33.119 -24.384 1.00 34.53 C +ATOM 2852 CD LYS L 188 -25.122 -32.884 -23.930 1.00 37.73 C +ATOM 2853 CE LYS L 188 -25.907 -34.181 -23.747 1.00 43.18 C +ATOM 2854 NZ LYS L 188 -26.350 -34.776 -25.041 1.00 46.23 N +ATOM 2855 H LYS L 188 -20.941 -32.368 -22.719 1.00 25.91 H +ATOM 2856 HA LYS L 188 -21.358 -32.562 -25.617 1.00 29.59 H +ATOM 2857 HB3 LYS L 188 -23.411 -31.080 -24.983 1.00 30.90 H +ATOM 2858 HB2 LYS L 188 -22.985 -31.376 -23.351 1.00 30.90 H +ATOM 2859 HG3 LYS L 188 -23.207 -33.841 -23.721 1.00 34.53 H +ATOM 2860 HG2 LYS L 188 -23.684 -33.513 -25.400 1.00 34.53 H +ATOM 2861 HD3 LYS L 188 -25.632 -32.251 -24.656 1.00 37.73 H +ATOM 2862 HD2 LYS L 188 -25.119 -32.327 -22.993 1.00 37.73 H +ATOM 2863 HE3 LYS L 188 -26.777 -33.992 -23.119 1.00 43.18 H +ATOM 2864 HE2 LYS L 188 -25.293 -34.903 -23.208 1.00 43.18 H +ATOM 2865 HZ1 LYS L 188 -25.542 -34.982 -25.611 1.00 46.23 H +ATOM 2866 HZ2 LYS L 188 -26.862 -35.628 -24.863 1.00 46.23 H +ATOM 2867 HZ3 LYS L 188 -26.946 -34.121 -25.527 1.00 46.23 H +ATOM 2868 N HIS L 189 -20.046 -29.947 -24.323 1.00 24.07 N +ATOM 2869 CA HIS L 189 -19.636 -28.562 -24.504 1.00 25.93 C +ATOM 2870 C HIS L 189 -18.121 -28.374 -24.562 1.00 24.39 C +ATOM 2871 O HIS L 189 -17.358 -29.239 -24.127 1.00 27.07 O +ATOM 2872 CB HIS L 189 -20.276 -27.696 -23.416 1.00 27.60 C +ATOM 2873 CG HIS L 189 -21.762 -27.855 -23.336 1.00 30.99 C +ATOM 2874 ND1 HIS L 189 -22.388 -28.523 -22.304 1.00 36.49 N +ATOM 2875 CD2 HIS L 189 -22.744 -27.460 -24.178 1.00 27.95 C +ATOM 2876 CE1 HIS L 189 -23.693 -28.519 -22.508 1.00 35.31 C +ATOM 2877 NE2 HIS L 189 -23.934 -27.881 -23.640 1.00 31.64 N +ATOM 2878 H HIS L 189 -19.653 -30.471 -23.554 1.00 24.07 H +ATOM 2879 HA HIS L 189 -20.039 -28.229 -25.460 1.00 25.93 H +ATOM 2880 HB3 HIS L 189 -20.033 -26.649 -23.597 1.00 27.60 H +ATOM 2881 HB2 HIS L 189 -19.833 -27.942 -22.451 1.00 27.60 H +ATOM 2882 HD1 HIS L 189 -21.841 -28.919 -21.553 1.00 36.49 H +ATOM 2883 HD2 HIS L 189 -22.497 -26.917 -25.079 1.00 27.95 H +ATOM 2884 HE1 HIS L 189 -24.352 -28.992 -21.795 1.00 35.31 H +ATOM 2885 N LYS L 190 -17.699 -27.237 -25.108 1.00 24.53 N +ATOM 2886 CA LYS L 190 -16.281 -26.964 -25.341 1.00 25.13 C +ATOM 2887 C LYS L 190 -15.703 -25.926 -24.381 1.00 22.30 C +ATOM 2888 O LYS L 190 -14.755 -26.229 -23.671 1.00 24.38 O +ATOM 2889 CB LYS L 190 -16.057 -26.531 -26.797 1.00 27.23 C +ATOM 2890 CG LYS L 190 -14.625 -26.166 -27.149 1.00 31.23 C +ATOM 2891 CD LYS L 190 -14.547 -25.667 -28.584 1.00 37.12 C +ATOM 2892 CE LYS L 190 -13.240 -24.942 -28.867 1.00 41.18 C +ATOM 2893 NZ LYS L 190 -13.322 -24.157 -30.140 1.00 40.16 N +ATOM 2894 H LYS L 190 -18.366 -26.528 -25.377 1.00 24.53 H +ATOM 2895 HA LYS L 190 -15.736 -27.895 -25.187 1.00 25.13 H +ATOM 2896 HB3 LYS L 190 -16.710 -25.690 -27.027 1.00 27.23 H +ATOM 2897 HB2 LYS L 190 -16.402 -27.320 -27.465 1.00 27.23 H +ATOM 2898 HG3 LYS L 190 -13.988 -27.043 -27.035 1.00 31.23 H +ATOM 2899 HG2 LYS L 190 -14.273 -25.386 -26.474 1.00 31.23 H +ATOM 2900 HD3 LYS L 190 -15.383 -24.996 -28.781 1.00 37.12 H +ATOM 2901 HD2 LYS L 190 -14.649 -26.510 -29.267 1.00 37.12 H +ATOM 2902 HE3 LYS L 190 -12.431 -25.668 -28.940 1.00 41.18 H +ATOM 2903 HE2 LYS L 190 -13.012 -24.270 -28.040 1.00 41.18 H +ATOM 2904 HZ1 LYS L 190 -14.155 -23.585 -30.130 1.00 40.16 H +ATOM 2905 HZ2 LYS L 190 -12.508 -23.565 -30.224 1.00 40.16 H +ATOM 2906 HZ3 LYS L 190 -13.359 -24.791 -30.925 1.00 40.16 H +ATOM 2907 N VAL L 191 -16.274 -24.716 -24.373 1.00 21.76 N +ATOM 2908 CA VAL L 191 -15.709 -23.555 -23.652 1.00 19.61 C +ATOM 2909 C VAL L 191 -16.342 -23.373 -22.274 1.00 19.24 C +ATOM 2910 O VAL L 191 -17.558 -23.185 -22.159 1.00 19.21 O +ATOM 2911 CB VAL L 191 -15.859 -22.224 -24.454 1.00 21.59 C +ATOM 2912 CG1 VAL L 191 -15.060 -21.096 -23.795 1.00 20.31 C +ATOM 2913 CG2 VAL L 191 -15.441 -22.394 -25.928 1.00 22.55 C +ATOM 2914 H VAL L 191 -17.135 -24.561 -24.877 1.00 21.76 H +ATOM 2915 HA VAL L 191 -14.644 -23.739 -23.508 1.00 19.61 H +ATOM 2916 HB VAL L 191 -16.912 -21.941 -24.437 1.00 21.59 H +ATOM 2917 HG11 VAL L 191 -15.181 -20.179 -24.372 1.00 20.31 H +ATOM 2918 HG12 VAL L 191 -15.425 -20.936 -22.780 1.00 20.31 H +ATOM 2919 HG13 VAL L 191 -14.005 -21.368 -23.763 1.00 20.31 H +ATOM 2920 HG21 VAL L 191 -15.560 -21.445 -26.452 1.00 22.55 H +ATOM 2921 HG22 VAL L 191 -14.398 -22.707 -25.977 1.00 22.55 H +ATOM 2922 HG23 VAL L 191 -16.069 -23.150 -26.399 1.00 22.55 H +ATOM 2923 N TYR L 192 -15.511 -23.440 -21.238 1.00 17.27 N +ATOM 2924 CA TYR L 192 -15.962 -23.286 -19.848 1.00 19.89 C +ATOM 2925 C TYR L 192 -15.334 -22.028 -19.300 1.00 20.75 C +ATOM 2926 O TYR L 192 -14.109 -21.913 -19.265 1.00 22.41 O +ATOM 2927 CB TYR L 192 -15.568 -24.511 -19.024 1.00 21.70 C +ATOM 2928 CG TYR L 192 -16.436 -25.670 -19.385 1.00 23.74 C +ATOM 2929 CD1 TYR L 192 -17.570 -25.957 -18.634 1.00 22.15 C +ATOM 2930 CD2 TYR L 192 -16.170 -26.441 -20.518 1.00 20.09 C +ATOM 2931 CE1 TYR L 192 -18.407 -26.995 -18.976 1.00 21.40 C +ATOM 2932 CE2 TYR L 192 -17.021 -27.495 -20.878 1.00 20.57 C +ATOM 2933 CZ TYR L 192 -18.131 -27.762 -20.094 1.00 20.51 C +ATOM 2934 OH TYR L 192 -18.999 -28.782 -20.428 1.00 23.32 O +ATOM 2935 H TYR L 192 -14.526 -23.603 -21.390 1.00 17.27 H +ATOM 2936 HA TYR L 192 -17.047 -23.179 -19.834 1.00 19.89 H +ATOM 2937 HB3 TYR L 192 -15.683 -24.288 -17.963 1.00 21.70 H +ATOM 2938 HB2 TYR L 192 -14.526 -24.762 -19.222 1.00 21.70 H +ATOM 2939 HD1 TYR L 192 -17.807 -25.361 -17.765 1.00 22.15 H +ATOM 2940 HD2 TYR L 192 -15.303 -26.227 -21.125 1.00 20.09 H +ATOM 2941 HE1 TYR L 192 -19.277 -27.209 -18.372 1.00 21.40 H +ATOM 2942 HE2 TYR L 192 -16.807 -28.086 -21.756 1.00 20.57 H +ATOM 2943 HH TYR L 192 -18.514 -29.484 -20.868 1.00 23.32 H +ATOM 2944 N ALA L 193 -16.170 -21.079 -18.889 1.00 18.07 N +ATOM 2945 CA ALA L 193 -15.676 -19.771 -18.495 1.00 19.02 C +ATOM 2946 C ALA L 193 -16.273 -19.348 -17.174 1.00 22.24 C +ATOM 2947 O ALA L 193 -17.437 -19.645 -16.891 1.00 21.61 O +ATOM 2948 CB ALA L 193 -15.959 -18.737 -19.584 1.00 16.54 C +ATOM 2949 H ALA L 193 -17.162 -21.263 -18.848 1.00 18.07 H +ATOM 2950 HA ALA L 193 -14.596 -19.842 -18.370 1.00 19.02 H +ATOM 2951 HB1 ALA L 193 -15.581 -17.764 -19.269 1.00 16.54 H +ATOM 2952 HB2 ALA L 193 -15.464 -19.037 -20.508 1.00 16.54 H +ATOM 2953 HB3 ALA L 193 -17.034 -18.671 -19.753 1.00 16.54 H +ATOM 2954 N CYS L 194 -15.435 -18.712 -16.355 1.00 22.01 N +ATOM 2955 CA CYS L 194 -15.858 -18.078 -15.120 1.00 20.75 C +ATOM 2956 C CYS L 194 -15.649 -16.566 -15.305 1.00 23.53 C +ATOM 2957 O CYS L 194 -14.518 -16.124 -15.542 1.00 23.06 O +ATOM 2958 CB CYS L 194 -15.006 -18.622 -13.956 1.00 26.87 C +ATOM 2959 SG CYS L 194 -15.214 -17.692 -12.471 1.00 35.67 S +ATOM 2960 H CYS L 194 -14.453 -18.655 -16.583 1.00 22.01 H +ATOM 2961 HA CYS L 194 -16.912 -18.287 -14.938 1.00 20.75 H +ATOM 2962 HB3 CYS L 194 -13.954 -18.616 -14.243 1.00 26.87 H +ATOM 2963 HB2 CYS L 194 -15.268 -19.664 -13.771 1.00 26.87 H +ATOM 2964 N GLU L 195 -16.730 -15.779 -15.238 1.00 20.89 N +ATOM 2965 CA GLU L 195 -16.634 -14.312 -15.363 1.00 21.85 C +ATOM 2966 C GLU L 195 -16.810 -13.631 -14.004 1.00 20.53 C +ATOM 2967 O GLU L 195 -17.818 -13.835 -13.337 1.00 21.86 O +ATOM 2968 CB GLU L 195 -17.687 -13.783 -16.337 1.00 24.67 C +ATOM 2969 CG GLU L 195 -17.669 -12.274 -16.528 1.00 29.62 C +ATOM 2970 CD GLU L 195 -18.982 -11.748 -17.066 1.00 35.07 C +ATOM 2971 OE1 GLU L 195 -19.959 -11.641 -16.287 1.00 37.65 O +ATOM 2972 OE2 GLU L 195 -19.031 -11.445 -18.270 1.00 36.89 O +ATOM 2973 H GLU L 195 -17.643 -16.187 -15.098 1.00 20.89 H +ATOM 2974 HA GLU L 195 -15.647 -14.061 -15.751 1.00 21.85 H +ATOM 2975 HB3 GLU L 195 -18.677 -14.093 -16.002 1.00 24.67 H +ATOM 2976 HB2 GLU L 195 -17.562 -14.271 -17.304 1.00 24.67 H +ATOM 2977 HG3 GLU L 195 -16.863 -12.005 -17.211 1.00 29.62 H +ATOM 2978 HG2 GLU L 195 -17.448 -11.791 -15.576 1.00 29.62 H +ATOM 2979 N VAL L 196 -15.829 -12.829 -13.611 1.00 18.03 N +ATOM 2980 CA VAL L 196 -15.815 -12.204 -12.284 1.00 21.64 C +ATOM 2981 C VAL L 196 -15.974 -10.689 -12.383 1.00 22.18 C +ATOM 2982 O VAL L 196 -15.249 -10.022 -13.132 1.00 21.05 O +ATOM 2983 CB VAL L 196 -14.506 -12.543 -11.533 1.00 23.07 C +ATOM 2984 CG1 VAL L 196 -14.389 -11.764 -10.202 1.00 18.13 C +ATOM 2985 CG2 VAL L 196 -14.407 -14.037 -11.311 1.00 22.01 C +ATOM 2986 H VAL L 196 -15.058 -12.631 -14.233 1.00 18.03 H +ATOM 2987 HA VAL L 196 -16.652 -12.600 -11.710 1.00 21.64 H +ATOM 2988 HB VAL L 196 -13.671 -12.245 -12.168 1.00 23.07 H +ATOM 2989 HG11 VAL L 196 -13.456 -12.030 -9.705 1.00 18.13 H +ATOM 2990 HG12 VAL L 196 -14.399 -10.693 -10.405 1.00 18.13 H +ATOM 2991 HG13 VAL L 196 -15.229 -12.019 -9.556 1.00 18.13 H +ATOM 2992 HG21 VAL L 196 -13.482 -14.266 -10.782 1.00 22.01 H +ATOM 2993 HG22 VAL L 196 -15.257 -14.374 -10.718 1.00 22.01 H +ATOM 2994 HG23 VAL L 196 -14.410 -14.549 -12.273 1.00 22.01 H +ATOM 2995 N THR L 197 -16.936 -10.177 -11.628 1.00 23.32 N +ATOM 2996 CA THR L 197 -17.162 -8.756 -11.452 1.00 22.56 C +ATOM 2997 C THR L 197 -16.872 -8.401 -9.998 1.00 23.29 C +ATOM 2998 O THR L 197 -17.356 -9.066 -9.078 1.00 21.57 O +ATOM 2999 CB THR L 197 -18.622 -8.361 -11.795 1.00 25.14 C +ATOM 3000 OG1 THR L 197 -18.930 -8.783 -13.127 1.00 25.85 O +ATOM 3001 CG2 THR L 197 -18.802 -6.853 -11.715 1.00 24.66 C +ATOM 3002 H THR L 197 -17.568 -10.789 -11.131 1.00 23.32 H +ATOM 3003 HA THR L 197 -16.480 -8.203 -12.098 1.00 22.56 H +ATOM 3004 HB THR L 197 -19.303 -8.845 -11.095 1.00 25.14 H +ATOM 3005 HG1 THR L 197 -18.330 -8.358 -13.745 1.00 25.85 H +ATOM 3006 HG21 THR L 197 -19.833 -6.596 -11.959 1.00 24.66 H +ATOM 3007 HG22 THR L 197 -18.572 -6.512 -10.705 1.00 24.66 H +ATOM 3008 HG23 THR L 197 -18.130 -6.368 -12.423 1.00 24.66 H +ATOM 3009 N HIS L 198 -16.062 -7.360 -9.814 1.00 21.53 N +ATOM 3010 CA HIS L 198 -15.699 -6.845 -8.492 1.00 22.17 C +ATOM 3011 C HIS L 198 -15.229 -5.399 -8.670 1.00 21.78 C +ATOM 3012 O HIS L 198 -14.590 -5.064 -9.675 1.00 22.06 O +ATOM 3013 CB HIS L 198 -14.597 -7.711 -7.856 1.00 19.12 C +ATOM 3014 CG HIS L 198 -14.132 -7.232 -6.514 1.00 20.53 C +ATOM 3015 ND1 HIS L 198 -13.216 -6.292 -6.169 1.00 21.55 N +ATOM 3016 CD2 HIS L 198 -14.619 -7.746 -5.329 1.00 20.30 C +ATOM 3017 CE1 HIS L 198 -13.170 -6.256 -4.795 1.00 20.82 C +ATOM 3018 NE2 HIS L 198 -14.021 -7.146 -4.312 1.00 25.63 N +ATOM 3019 H HIS L 198 -15.664 -6.883 -10.610 1.00 21.53 H +ATOM 3020 HA HIS L 198 -16.579 -6.858 -7.849 1.00 22.17 H +ATOM 3021 HB3 HIS L 198 -13.746 -7.767 -8.534 1.00 19.12 H +ATOM 3022 HB2 HIS L 198 -14.950 -8.739 -7.770 1.00 19.12 H +ATOM 3023 HD2 HIS L 198 -15.324 -8.469 -5.344 1.00 20.30 H +ATOM 3024 HE1 HIS L 198 -12.548 -5.612 -4.327 1.00 20.82 H +ATOM 3025 HE2 HIS L 198 -14.271 -7.424 -3.299 1.00 25.63 H +ATOM 3026 N GLN L 199 -15.564 -4.563 -7.684 1.00 23.95 N +ATOM 3027 CA GLN L 199 -15.145 -3.151 -7.572 1.00 26.61 C +ATOM 3028 C GLN L 199 -13.716 -2.829 -7.937 1.00 22.80 C +ATOM 3029 O GLN L 199 -13.434 -1.758 -8.456 1.00 24.26 O +ATOM 3030 CB GLN L 199 -15.222 -2.746 -6.111 1.00 29.82 C +ATOM 3031 CG GLN L 199 -16.436 -2.085 -5.727 1.00 35.30 C +ATOM 3032 CD GLN L 199 -16.564 -2.148 -4.255 1.00 30.82 C +ATOM 3033 OE1 GLN L 199 -17.277 -2.999 -3.746 1.00 30.85 O +ATOM 3034 NE2 GLN L 199 -15.847 -1.266 -3.544 1.00 27.44 N +ATOM 3035 H GLN L 199 -16.154 -4.883 -6.929 1.00 23.95 H +ATOM 3036 HA GLN L 199 -15.819 -2.525 -8.158 1.00 26.61 H +ATOM 3037 HB3 GLN L 199 -14.372 -2.108 -5.868 1.00 29.82 H +ATOM 3038 HB2 GLN L 199 -15.077 -3.626 -5.485 1.00 29.82 H +ATOM 3039 HG3 GLN L 199 -17.285 -2.590 -6.187 1.00 35.30 H +ATOM 3040 HG2 GLN L 199 -16.398 -1.043 -6.044 1.00 35.30 H +ATOM 3041 HE22 GLN L 199 -15.900 -1.268 -2.535 1.00 27.44 H +ATOM 3042 HE21 GLN L 199 -15.254 -0.599 -4.017 1.00 27.44 H +ATOM 3043 N GLY L 200 -12.813 -3.728 -7.573 1.00 23.42 N +ATOM 3044 CA GLY L 200 -11.383 -3.523 -7.763 1.00 24.08 C +ATOM 3045 C GLY L 200 -10.918 -3.752 -9.189 1.00 23.43 C +ATOM 3046 O GLY L 200 -9.775 -3.449 -9.516 1.00 25.45 O +ATOM 3047 H GLY L 200 -13.107 -4.595 -7.146 1.00 23.42 H +ATOM 3048 HA3 GLY L 200 -10.831 -4.182 -7.092 1.00 24.08 H +ATOM 3049 HA2 GLY L 200 -11.119 -2.512 -7.454 1.00 24.08 H +ATOM 3050 N LEU L 201 -11.798 -4.281 -10.035 1.00 24.20 N +ATOM 3051 CA LEU L 201 -11.468 -4.522 -11.454 1.00 22.72 C +ATOM 3052 C LEU L 201 -12.098 -3.445 -12.333 1.00 27.99 C +ATOM 3053 O LEU L 201 -13.248 -3.070 -12.104 1.00 27.14 O +ATOM 3054 CB LEU L 201 -11.968 -5.905 -11.891 1.00 22.76 C +ATOM 3055 CG LEU L 201 -11.500 -7.085 -11.037 1.00 21.50 C +ATOM 3056 CD1 LEU L 201 -12.401 -8.293 -11.263 1.00 25.90 C +ATOM 3057 CD2 LEU L 201 -10.025 -7.410 -11.303 1.00 24.50 C +ATOM 3058 H LEU L 201 -12.722 -4.530 -9.712 1.00 24.20 H +ATOM 3059 HA LEU L 201 -10.385 -4.485 -11.574 1.00 22.72 H +ATOM 3060 HB3 LEU L 201 -11.685 -6.078 -12.929 1.00 22.76 H +ATOM 3061 HB2 LEU L 201 -13.057 -5.898 -11.929 1.00 22.76 H +ATOM 3062 HG LEU L 201 -11.592 -6.794 -9.991 1.00 21.50 H +ATOM 3063 HD11 LEU L 201 -12.056 -9.125 -10.649 1.00 25.90 H +ATOM 3064 HD12 LEU L 201 -13.425 -8.040 -10.988 1.00 25.90 H +ATOM 3065 HD13 LEU L 201 -12.368 -8.580 -12.314 1.00 25.90 H +ATOM 3066 HD21 LEU L 201 -9.720 -8.253 -10.682 1.00 24.50 H +ATOM 3067 HD22 LEU L 201 -9.893 -7.667 -12.354 1.00 24.50 H +ATOM 3068 HD23 LEU L 201 -9.412 -6.542 -11.062 1.00 24.50 H +ATOM 3069 N SER L 202 -11.339 -2.954 -13.320 1.00 26.56 N +ATOM 3070 CA SER L 202 -11.805 -1.915 -14.257 1.00 33.23 C +ATOM 3071 C SER L 202 -12.987 -2.389 -15.085 1.00 33.33 C +ATOM 3072 O SER L 202 -13.878 -1.604 -15.422 1.00 33.43 O +ATOM 3073 CB SER L 202 -10.685 -1.502 -15.214 1.00 36.46 C +ATOM 3074 OG SER L 202 -9.720 -0.697 -14.568 1.00 43.83 O +ATOM 3075 H SER L 202 -10.397 -3.295 -13.450 1.00 26.56 H +ATOM 3076 HA SER L 202 -12.111 -1.041 -13.682 1.00 33.23 H +ATOM 3077 HB3 SER L 202 -11.110 -0.954 -16.055 1.00 36.46 H +ATOM 3078 HB2 SER L 202 -10.204 -2.394 -15.615 1.00 36.46 H +ATOM 3079 HG SER L 202 -9.033 -0.456 -15.194 1.00 43.83 H +ATOM 3080 N SER L 203 -12.952 -3.673 -15.442 1.00 26.95 N +ATOM 3081 CA SER L 203 -14.039 -4.357 -16.134 1.00 28.64 C +ATOM 3082 C SER L 203 -13.951 -5.847 -15.770 1.00 30.68 C +ATOM 3083 O SER L 203 -12.915 -6.292 -15.264 1.00 28.01 O +ATOM 3084 CB SER L 203 -13.939 -4.137 -17.648 1.00 31.21 C +ATOM 3085 OG SER L 203 -12.754 -4.714 -18.163 1.00 34.66 O +ATOM 3086 H SER L 203 -12.137 -4.233 -15.235 1.00 26.95 H +ATOM 3087 HA SER L 203 -14.991 -3.961 -15.780 1.00 28.64 H +ATOM 3088 HB3 SER L 203 -13.944 -3.068 -17.861 1.00 31.21 H +ATOM 3089 HB2 SER L 203 -14.803 -4.585 -18.138 1.00 31.21 H +ATOM 3090 HG SER L 203 -12.755 -5.658 -17.987 1.00 34.66 H +ATOM 3091 N PRO L 204 -15.040 -6.614 -15.989 1.00 31.92 N +ATOM 3092 CA PRO L 204 -15.053 -8.007 -15.524 1.00 30.72 C +ATOM 3093 C PRO L 204 -13.956 -8.871 -16.143 1.00 29.74 C +ATOM 3094 O PRO L 204 -13.607 -8.698 -17.308 1.00 29.24 O +ATOM 3095 CB PRO L 204 -16.442 -8.504 -15.932 1.00 33.98 C +ATOM 3096 CG PRO L 204 -17.272 -7.246 -16.070 1.00 32.83 C +ATOM 3097 CD PRO L 204 -16.315 -6.241 -16.631 1.00 31.82 C +ATOM 3098 HA PRO L 204 -14.964 -8.029 -14.438 1.00 30.72 H +ATOM 3099 HB3 PRO L 204 -16.853 -9.122 -15.134 1.00 33.98 H +ATOM 3100 HB2 PRO L 204 -16.378 -9.002 -16.899 1.00 33.98 H +ATOM 3101 HG3 PRO L 204 -17.600 -6.920 -15.083 1.00 32.83 H +ATOM 3102 HG2 PRO L 204 -18.074 -7.420 -16.788 1.00 32.83 H +ATOM 3103 HD2 PRO L 204 -16.231 -6.387 -17.708 1.00 31.82 H +ATOM 3104 HD3 PRO L 204 -16.606 -5.244 -16.300 1.00 31.82 H +ATOM 3105 N VAL L 205 -13.417 -9.778 -15.335 1.00 24.11 N +ATOM 3106 CA VAL L 205 -12.324 -10.671 -15.723 1.00 25.26 C +ATOM 3107 C VAL L 205 -12.891 -12.061 -16.037 1.00 26.41 C +ATOM 3108 O VAL L 205 -13.650 -12.630 -15.234 1.00 25.00 O +ATOM 3109 CB VAL L 205 -11.270 -10.784 -14.586 1.00 27.13 C +ATOM 3110 CG1 VAL L 205 -10.300 -11.937 -14.832 1.00 28.23 C +ATOM 3111 CG2 VAL L 205 -10.505 -9.468 -14.413 1.00 30.85 C +ATOM 3112 H VAL L 205 -13.761 -9.881 -14.391 1.00 24.11 H +ATOM 3113 HA VAL L 205 -11.841 -10.274 -16.616 1.00 25.26 H +ATOM 3114 HB VAL L 205 -11.801 -10.987 -13.656 1.00 27.13 H +ATOM 3115 HG11 VAL L 205 -9.578 -11.985 -14.017 1.00 28.23 H +ATOM 3116 HG12 VAL L 205 -10.854 -12.874 -14.882 1.00 28.23 H +ATOM 3117 HG13 VAL L 205 -9.775 -11.776 -15.773 1.00 28.23 H +ATOM 3118 HG21 VAL L 205 -9.774 -9.575 -13.611 1.00 30.85 H +ATOM 3119 HG22 VAL L 205 -9.991 -9.221 -15.342 1.00 30.85 H +ATOM 3120 HG23 VAL L 205 -11.205 -8.671 -14.162 1.00 30.85 H +ATOM 3121 N THR L 206 -12.522 -12.608 -17.190 1.00 24.04 N +ATOM 3122 CA THR L 206 -12.955 -13.962 -17.557 1.00 24.95 C +ATOM 3123 C THR L 206 -11.762 -14.895 -17.597 1.00 24.44 C +ATOM 3124 O THR L 206 -10.732 -14.593 -18.214 1.00 23.73 O +ATOM 3125 CB THR L 206 -13.720 -13.995 -18.909 1.00 27.83 C +ATOM 3126 OG1 THR L 206 -14.929 -13.233 -18.802 1.00 29.07 O +ATOM 3127 CG2 THR L 206 -14.069 -15.443 -19.324 1.00 28.42 C +ATOM 3128 H THR L 206 -11.935 -12.091 -17.829 1.00 24.04 H +ATOM 3129 HA THR L 206 -13.632 -14.318 -16.781 1.00 24.95 H +ATOM 3130 HB THR L 206 -13.091 -13.550 -19.680 1.00 27.83 H +ATOM 3131 HG1 THR L 206 -14.716 -12.324 -18.580 1.00 29.07 H +ATOM 3132 HG21 THR L 206 -14.604 -15.430 -20.274 1.00 28.42 H +ATOM 3133 HG22 THR L 206 -13.152 -16.022 -19.432 1.00 28.42 H +ATOM 3134 HG23 THR L 206 -14.698 -15.899 -18.560 1.00 28.42 H +ATOM 3135 N LYS L 207 -11.888 -16.024 -16.915 1.00 21.16 N +ATOM 3136 CA LYS L 207 -10.911 -17.095 -17.052 1.00 21.99 C +ATOM 3137 C LYS L 207 -11.647 -18.240 -17.706 1.00 20.51 C +ATOM 3138 O LYS L 207 -12.763 -18.558 -17.320 1.00 19.33 O +ATOM 3139 CB LYS L 207 -10.354 -17.520 -15.689 1.00 21.34 C +ATOM 3140 CG LYS L 207 -9.587 -16.427 -14.950 1.00 21.71 C +ATOM 3141 CD LYS L 207 -8.363 -15.964 -15.738 1.00 25.86 C +ATOM 3142 CE LYS L 207 -7.754 -14.697 -15.119 1.00 33.15 C +ATOM 3143 NZ LYS L 207 -6.573 -14.184 -15.898 1.00 35.30 N +ATOM 3144 H LYS L 207 -12.670 -16.151 -16.289 1.00 21.16 H +ATOM 3145 HA LYS L 207 -10.095 -16.767 -17.696 1.00 21.99 H +ATOM 3146 HB3 LYS L 207 -9.709 -18.389 -15.818 1.00 21.34 H +ATOM 3147 HB2 LYS L 207 -11.170 -17.876 -15.061 1.00 21.34 H +ATOM 3148 HG3 LYS L 207 -9.271 -16.801 -13.976 1.00 21.71 H +ATOM 3149 HG2 LYS L 207 -10.247 -15.578 -14.773 1.00 21.71 H +ATOM 3150 HD3 LYS L 207 -8.651 -15.762 -16.770 1.00 25.86 H +ATOM 3151 HD2 LYS L 207 -7.616 -16.758 -15.748 1.00 25.86 H +ATOM 3152 HE3 LYS L 207 -7.449 -14.905 -14.094 1.00 33.15 H +ATOM 3153 HE2 LYS L 207 -8.516 -13.919 -15.062 1.00 33.15 H +ATOM 3154 HZ1 LYS L 207 -5.767 -14.763 -15.709 1.00 35.30 H +ATOM 3155 HZ2 LYS L 207 -6.783 -14.212 -16.886 1.00 35.30 H +ATOM 3156 HZ3 LYS L 207 -6.375 -13.233 -15.623 1.00 35.30 H +ATOM 3157 N SER L 208 -11.047 -18.842 -18.716 1.00 18.14 N +ATOM 3158 CA SER L 208 -11.726 -19.930 -19.410 1.00 20.25 C +ATOM 3159 C SER L 208 -10.761 -21.016 -19.874 1.00 22.18 C +ATOM 3160 O SER L 208 -9.542 -20.814 -19.899 1.00 22.96 O +ATOM 3161 CB SER L 208 -12.548 -19.399 -20.590 1.00 22.92 C +ATOM 3162 OG SER L 208 -11.718 -18.815 -21.576 1.00 25.81 O +ATOM 3163 H SER L 208 -10.124 -18.548 -19.003 1.00 18.14 H +ATOM 3164 HA SER L 208 -12.420 -20.387 -18.705 1.00 20.25 H +ATOM 3165 HB3 SER L 208 -13.261 -18.657 -20.231 1.00 22.92 H +ATOM 3166 HB2 SER L 208 -13.117 -20.216 -21.033 1.00 22.92 H +ATOM 3167 HG SER L 208 -11.101 -19.472 -21.906 1.00 25.81 H +ATOM 3168 N PHE L 209 -11.323 -22.166 -20.240 1.00 20.88 N +ATOM 3169 CA PHE L 209 -10.557 -23.228 -20.893 1.00 23.45 C +ATOM 3170 C PHE L 209 -11.442 -23.902 -21.917 1.00 25.29 C +ATOM 3171 O PHE L 209 -12.670 -23.794 -21.845 1.00 25.75 O +ATOM 3172 CB PHE L 209 -9.997 -24.253 -19.872 1.00 20.56 C +ATOM 3173 CG PHE L 209 -11.058 -25.020 -19.113 1.00 22.80 C +ATOM 3174 CD1 PHE L 209 -11.535 -24.545 -17.891 1.00 22.20 C +ATOM 3175 CD2 PHE L 209 -11.571 -26.220 -19.617 1.00 21.74 C +ATOM 3176 CE1 PHE L 209 -12.523 -25.256 -17.176 1.00 22.80 C +ATOM 3177 CE2 PHE L 209 -12.540 -26.936 -18.927 1.00 22.62 C +ATOM 3178 CZ PHE L 209 -13.023 -26.467 -17.705 1.00 22.02 C +ATOM 3179 H PHE L 209 -12.306 -22.325 -20.069 1.00 20.88 H +ATOM 3180 HA PHE L 209 -9.716 -22.771 -21.415 1.00 23.45 H +ATOM 3181 HB3 PHE L 209 -9.347 -23.739 -19.164 1.00 20.56 H +ATOM 3182 HB2 PHE L 209 -9.343 -24.956 -20.388 1.00 20.56 H +ATOM 3183 HD1 PHE L 209 -11.148 -23.623 -17.482 1.00 22.20 H +ATOM 3184 HD2 PHE L 209 -11.214 -26.606 -20.560 1.00 21.74 H +ATOM 3185 HE1 PHE L 209 -12.889 -24.873 -16.235 1.00 22.80 H +ATOM 3186 HE2 PHE L 209 -12.923 -27.859 -19.336 1.00 22.62 H +ATOM 3187 HZ PHE L 209 -13.774 -27.023 -17.164 1.00 22.02 H +ATOM 3188 N ASN L 210 -10.820 -24.572 -22.884 1.00 24.50 N +ATOM 3189 CA ASN L 210 -11.537 -25.426 -23.830 1.00 26.18 C +ATOM 3190 C ASN L 210 -11.343 -26.868 -23.408 1.00 25.05 C +ATOM 3191 O ASN L 210 -10.211 -27.321 -23.287 1.00 27.52 O +ATOM 3192 CB ASN L 210 -10.988 -25.260 -25.250 1.00 28.63 C +ATOM 3193 CG ASN L 210 -11.201 -23.870 -25.818 1.00 32.12 C +ATOM 3194 OD1 ASN L 210 -10.455 -23.438 -26.690 1.00 36.19 O +ATOM 3195 ND2 ASN L 210 -12.222 -23.169 -25.339 1.00 34.15 N +ATOM 3196 H ASN L 210 -9.817 -24.500 -22.984 1.00 24.50 H +ATOM 3197 HA ASN L 210 -12.599 -25.179 -23.816 1.00 26.18 H +ATOM 3198 HB3 ASN L 210 -11.454 -25.995 -25.906 1.00 28.63 H +ATOM 3199 HB2 ASN L 210 -9.923 -25.494 -25.256 1.00 28.63 H +ATOM 3200 HD22 ASN L 210 -12.403 -22.238 -25.687 1.00 34.15 H +ATOM 3201 HD21 ASN L 210 -12.817 -23.566 -24.627 1.00 34.15 H +ATOM 3202 N ARG L 211 -12.439 -27.577 -23.161 1.00 25.98 N +ATOM 3203 CA ARG L 211 -12.379 -28.977 -22.752 1.00 27.71 C +ATOM 3204 C ARG L 211 -11.606 -29.756 -23.821 1.00 32.62 C +ATOM 3205 O ARG L 211 -11.935 -29.674 -24.999 1.00 28.86 O +ATOM 3206 CB ARG L 211 -13.797 -29.539 -22.582 1.00 27.31 C +ATOM 3207 CG ARG L 211 -13.860 -31.043 -22.317 1.00 28.66 C +ATOM 3208 CD ARG L 211 -15.291 -31.591 -22.425 1.00 28.05 C +ATOM 3209 NE ARG L 211 -15.899 -31.300 -23.723 1.00 28.32 N +ATOM 3210 CZ ARG L 211 -15.652 -31.964 -24.845 1.00 30.65 C +ATOM 3211 NH1 ARG L 211 -14.813 -32.993 -24.854 1.00 30.69 N +ATOM 3212 NH2 ARG L 211 -16.256 -31.599 -25.966 1.00 32.91 N +ATOM 3213 H ARG L 211 -13.349 -27.149 -23.254 1.00 25.98 H +ATOM 3214 HA ARG L 211 -11.849 -29.050 -21.802 1.00 27.71 H +ATOM 3215 HB3 ARG L 211 -14.387 -29.304 -23.468 1.00 27.31 H +ATOM 3216 HB2 ARG L 211 -14.301 -29.009 -21.774 1.00 27.31 H +ATOM 3217 HG3 ARG L 211 -13.466 -31.253 -21.323 1.00 28.66 H +ATOM 3218 HG2 ARG L 211 -13.218 -31.563 -23.028 1.00 28.66 H +ATOM 3219 HD3 ARG L 211 -15.904 -31.161 -21.633 1.00 28.05 H +ATOM 3220 HD2 ARG L 211 -15.279 -32.669 -22.264 1.00 28.05 H +ATOM 3221 HE ARG L 211 -16.551 -30.528 -23.726 1.00 28.32 H +ATOM 3222 HH12 ARG L 211 -14.633 -33.490 -25.714 1.00 30.69 H +ATOM 3223 HH11 ARG L 211 -14.355 -33.278 -24.000 1.00 30.69 H +ATOM 3224 HH22 ARG L 211 -16.073 -32.099 -26.824 1.00 32.91 H +ATOM 3225 HH21 ARG L 211 -16.899 -30.820 -25.963 1.00 32.91 H +ATOM 3226 N GLY L 212 -10.574 -30.483 -23.398 1.00 38.14 N +ATOM 3227 CA GLY L 212 -9.690 -31.194 -24.321 1.00 42.86 C +ATOM 3228 C GLY L 212 -8.288 -30.606 -24.364 1.00 48.18 C +ATOM 3229 O GLY L 212 -8.072 -29.504 -24.879 1.00 49.34 O +ATOM 3230 H GLY L 212 -10.380 -30.557 -22.410 1.00 38.14 H +ATOM 3231 HA3 GLY L 212 -10.121 -31.176 -25.322 1.00 42.86 H +ATOM 3232 HA2 GLY L 212 -9.634 -32.244 -24.033 1.00 42.86 H +ATOM 3233 HXT GLY L 212 -7.474 -31.170 -23.934 1.00 48.18 H +TER 3234 GLY L 212 +ATOM 3234 N GLN H 1 4.473 -26.487 28.462 1.00 30.82 N +ATOM 3235 CA GLN H 1 3.411 -25.966 27.554 1.00 28.43 C +ATOM 3236 C GLN H 1 2.103 -26.665 27.873 1.00 26.14 C +ATOM 3237 O GLN H 1 1.942 -27.863 27.621 1.00 25.12 O +ATOM 3238 CB GLN H 1 3.801 -26.150 26.077 1.00 31.31 C +ATOM 3239 CG GLN H 1 4.675 -27.377 25.801 1.00 34.62 C +ATOM 3240 CD GLN H 1 5.866 -27.474 26.753 1.00 42.35 C +ATOM 3241 OE1 GLN H 1 6.674 -26.421 26.800 1.00 39.64 O +ATOM 3242 NE2 GLN H 1 6.045 -28.470 27.447 1.00 50.05 N +ATOM 3243 H1 GLN H 1 5.348 -26.027 28.256 1.00 30.82 H +ATOM 3244 H2 GLN H 1 4.215 -26.306 29.422 1.00 30.82 H +ATOM 3245 H3 GLN H 1 4.576 -27.482 28.324 1.00 30.82 H +ATOM 3246 HA GLN H 1 3.287 -24.900 27.746 1.00 28.43 H +ATOM 3247 HB3 GLN H 1 4.314 -25.255 25.725 1.00 31.31 H +ATOM 3248 HB2 GLN H 1 2.898 -26.206 25.469 1.00 31.31 H +ATOM 3249 HG3 GLN H 1 5.035 -27.342 24.773 1.00 34.62 H +ATOM 3250 HG2 GLN H 1 4.070 -28.279 25.885 1.00 34.62 H +ATOM 3251 HE22 GLN H 1 6.838 -28.515 28.070 1.00 50.05 H +ATOM 3252 HE21 GLN H 1 5.399 -29.245 27.395 1.00 50.05 H +ATOM 3253 N VAL H 2 1.173 -25.916 28.453 1.00 26.56 N +ATOM 3254 CA VAL H 2 -0.108 -26.496 28.839 1.00 23.25 C +ATOM 3255 C VAL H 2 -0.883 -26.793 27.573 1.00 23.02 C +ATOM 3256 O VAL H 2 -0.966 -25.938 26.686 1.00 22.91 O +ATOM 3257 CB VAL H 2 -0.915 -25.560 29.760 1.00 25.24 C +ATOM 3258 CG1 VAL H 2 -2.282 -26.175 30.083 1.00 27.27 C +ATOM 3259 CG2 VAL H 2 -0.128 -25.271 31.046 1.00 20.75 C +ATOM 3260 H VAL H 2 1.350 -24.938 28.630 1.00 26.56 H +ATOM 3261 HA VAL H 2 0.076 -27.433 29.365 1.00 23.25 H +ATOM 3262 HB VAL H 2 -1.077 -24.618 29.236 1.00 25.24 H +ATOM 3263 HG11 VAL H 2 -2.839 -25.502 30.734 1.00 27.27 H +ATOM 3264 HG12 VAL H 2 -2.839 -26.330 29.159 1.00 27.27 H +ATOM 3265 HG13 VAL H 2 -2.141 -27.132 30.586 1.00 27.27 H +ATOM 3266 HG21 VAL H 2 -0.710 -24.609 31.687 1.00 20.75 H +ATOM 3267 HG22 VAL H 2 0.067 -26.206 31.571 1.00 20.75 H +ATOM 3268 HG23 VAL H 2 0.818 -24.793 30.794 1.00 20.75 H +ATOM 3269 N GLN H 3 -1.431 -28.003 27.492 1.00 22.55 N +ATOM 3270 CA GLN H 3 -2.303 -28.386 26.385 1.00 29.16 C +ATOM 3271 C GLN H 3 -3.463 -29.277 26.845 1.00 25.05 C +ATOM 3272 O GLN H 3 -3.275 -30.214 27.637 1.00 24.54 O +ATOM 3273 CB GLN H 3 -1.487 -29.086 25.285 1.00 31.73 C +ATOM 3274 CG GLN H 3 -2.294 -29.453 24.042 1.00 40.71 C +ATOM 3275 CD GLN H 3 -1.426 -29.852 22.855 1.00 44.35 C +ATOM 3276 OE1 GLN H 3 -2.068 -30.042 21.704 1.00 46.51 O +ATOM 3277 NE2 GLN H 3 -0.200 -29.991 22.967 1.00 50.50 N +ATOM 3278 H GLN H 3 -1.248 -28.689 28.210 1.00 22.55 H +ATOM 3279 HA GLN H 3 -2.727 -27.476 25.961 1.00 29.16 H +ATOM 3280 HB3 GLN H 3 -1.025 -29.985 25.694 1.00 31.73 H +ATOM 3281 HB2 GLN H 3 -0.649 -28.451 24.997 1.00 31.73 H +ATOM 3282 HG3 GLN H 3 -2.928 -28.612 23.760 1.00 40.71 H +ATOM 3283 HG2 GLN H 3 -2.977 -30.268 24.281 1.00 40.71 H +ATOM 3284 HE22 GLN H 3 0.354 -30.256 22.165 1.00 50.50 H +ATOM 3285 HE21 GLN H 3 0.246 -29.839 23.860 1.00 50.50 H +ATOM 3286 N LEU H 4 -4.655 -28.974 26.329 1.00 22.01 N +ATOM 3287 CA LEU H 4 -5.837 -29.823 26.497 1.00 21.26 C +ATOM 3288 C LEU H 4 -6.192 -30.352 25.116 1.00 20.29 C +ATOM 3289 O LEU H 4 -6.499 -29.574 24.201 1.00 23.28 O +ATOM 3290 CB LEU H 4 -7.007 -29.023 27.089 1.00 22.24 C +ATOM 3291 CG LEU H 4 -6.769 -28.436 28.495 1.00 25.53 C +ATOM 3292 CD1 LEU H 4 -7.977 -27.617 28.936 1.00 24.75 C +ATOM 3293 CD2 LEU H 4 -6.430 -29.511 29.521 1.00 28.14 C +ATOM 3294 H LEU H 4 -4.773 -28.125 25.794 1.00 22.01 H +ATOM 3295 HA LEU H 4 -5.596 -30.657 27.156 1.00 21.26 H +ATOM 3296 HB3 LEU H 4 -7.899 -29.649 27.107 1.00 22.24 H +ATOM 3297 HB2 LEU H 4 -7.276 -28.219 26.404 1.00 22.24 H +ATOM 3298 HG LEU H 4 -5.917 -27.760 28.431 1.00 25.53 H +ATOM 3299 HD11 LEU H 4 -7.796 -27.208 29.930 1.00 24.75 H +ATOM 3300 HD12 LEU H 4 -8.140 -26.801 28.232 1.00 24.75 H +ATOM 3301 HD13 LEU H 4 -8.860 -28.256 28.961 1.00 24.75 H +ATOM 3302 HD21 LEU H 4 -6.271 -29.048 30.495 1.00 28.14 H +ATOM 3303 HD22 LEU H 4 -7.253 -30.223 29.588 1.00 28.14 H +ATOM 3304 HD23 LEU H 4 -5.523 -30.033 29.215 1.00 28.14 H +ATOM 3305 N GLN H 5 -6.088 -31.669 24.964 1.00 22.47 N +ATOM 3306 CA GLN H 5 -6.321 -32.337 23.693 1.00 22.05 C +ATOM 3307 C GLN H 5 -7.637 -33.103 23.731 1.00 22.17 C +ATOM 3308 O GLN H 5 -7.777 -34.067 24.478 1.00 23.42 O +ATOM 3309 CB GLN H 5 -5.153 -33.281 23.357 1.00 19.82 C +ATOM 3310 CG GLN H 5 -5.333 -34.086 22.058 1.00 33.44 C +ATOM 3311 CD GLN H 5 -5.342 -33.225 20.784 1.00 37.37 C +ATOM 3312 OE1 GLN H 5 -6.181 -33.605 19.829 1.00 39.22 O +ATOM 3313 NE2 GLN H 5 -4.600 -32.248 20.660 1.00 37.98 N +ATOM 3314 H GLN H 5 -5.838 -32.250 25.751 1.00 22.47 H +ATOM 3315 HA GLN H 5 -6.386 -31.579 22.913 1.00 22.05 H +ATOM 3316 HB3 GLN H 5 -4.994 -33.968 24.188 1.00 19.82 H +ATOM 3317 HB2 GLN H 5 -4.229 -32.706 23.300 1.00 19.82 H +ATOM 3318 HG3 GLN H 5 -6.258 -34.659 22.113 1.00 33.44 H +ATOM 3319 HG2 GLN H 5 -4.543 -34.833 21.984 1.00 33.44 H +ATOM 3320 HE22 GLN H 5 -4.625 -31.699 19.813 1.00 37.98 H +ATOM 3321 HE21 GLN H 5 -3.967 -31.997 21.406 1.00 37.98 H +ATOM 3322 N GLN H 6 -8.599 -32.673 22.916 1.00 19.30 N +ATOM 3323 CA GLN H 6 -9.906 -33.340 22.868 1.00 18.98 C +ATOM 3324 C GLN H 6 -9.990 -34.430 21.799 1.00 20.03 C +ATOM 3325 O GLN H 6 -9.234 -34.423 20.811 1.00 20.55 O +ATOM 3326 CB GLN H 6 -11.032 -32.301 22.686 1.00 19.86 C +ATOM 3327 CG GLN H 6 -11.092 -31.301 23.857 1.00 18.70 C +ATOM 3328 CD GLN H 6 -12.242 -30.326 23.744 1.00 20.71 C +ATOM 3329 OE1 GLN H 6 -12.045 -29.129 23.901 1.00 20.98 O +ATOM 3330 NE2 GLN H 6 -13.455 -30.836 23.497 1.00 21.67 N +ATOM 3331 H GLN H 6 -8.435 -31.876 22.318 1.00 19.30 H +ATOM 3332 HA GLN H 6 -10.061 -33.820 23.834 1.00 18.98 H +ATOM 3333 HB3 GLN H 6 -11.989 -32.815 22.599 1.00 19.86 H +ATOM 3334 HB2 GLN H 6 -10.877 -31.758 21.753 1.00 19.86 H +ATOM 3335 HG3 GLN H 6 -10.153 -30.749 23.910 1.00 18.70 H +ATOM 3336 HG2 GLN H 6 -11.172 -31.848 24.796 1.00 18.70 H +ATOM 3337 HE22 GLN H 6 -14.253 -30.223 23.413 1.00 21.67 H +ATOM 3338 HE21 GLN H 6 -13.572 -31.834 23.394 1.00 21.67 H +ATOM 3339 N SER H 7 -10.913 -35.369 22.011 1.00 19.11 N +ATOM 3340 CA SER H 7 -11.215 -36.404 21.024 1.00 19.69 C +ATOM 3341 C SER H 7 -11.897 -35.803 19.798 1.00 23.46 C +ATOM 3342 O SER H 7 -12.379 -34.663 19.841 1.00 20.34 O +ATOM 3343 CB SER H 7 -12.083 -37.498 21.651 1.00 18.84 C +ATOM 3344 OG SER H 7 -13.192 -36.922 22.319 1.00 20.09 O +ATOM 3345 H SER H 7 -11.431 -35.381 22.878 1.00 19.11 H +ATOM 3346 HA SER H 7 -10.276 -36.855 20.705 1.00 19.69 H +ATOM 3347 HB3 SER H 7 -11.488 -38.070 22.363 1.00 18.84 H +ATOM 3348 HB2 SER H 7 -12.439 -38.171 20.871 1.00 18.84 H +ATOM 3349 HG SER H 7 -13.721 -36.424 21.691 1.00 20.09 H +ATOM 3350 N GLY H 8 -11.909 -36.571 18.709 1.00 21.58 N +ATOM 3351 CA GLY H 8 -12.349 -36.087 17.407 1.00 21.68 C +ATOM 3352 C GLY H 8 -13.854 -35.923 17.275 1.00 19.87 C +ATOM 3353 O GLY H 8 -14.615 -36.281 18.194 1.00 19.93 O +ATOM 3354 H GLY H 8 -11.604 -37.532 18.766 1.00 21.58 H +ATOM 3355 HA3 GLY H 8 -11.990 -36.762 16.630 1.00 21.68 H +ATOM 3356 HA2 GLY H 8 -11.862 -35.136 17.192 1.00 21.68 H +ATOM 3357 N PRO H 9 -14.299 -35.388 16.122 1.00 16.63 N +ATOM 3358 CA PRO H 9 -15.730 -35.138 15.896 1.00 16.83 C +ATOM 3359 C PRO H 9 -16.539 -36.437 15.933 1.00 16.30 C +ATOM 3360 O PRO H 9 -15.997 -37.515 15.663 1.00 18.87 O +ATOM 3361 CB PRO H 9 -15.781 -34.540 14.488 1.00 20.09 C +ATOM 3362 CG PRO H 9 -14.483 -34.932 13.831 1.00 20.36 C +ATOM 3363 CD PRO H 9 -13.472 -34.982 14.969 1.00 19.32 C +ATOM 3364 HA PRO H 9 -16.114 -34.427 16.628 1.00 16.83 H +ATOM 3365 HB3 PRO H 9 -15.838 -33.454 14.558 1.00 20.09 H +ATOM 3366 HB2 PRO H 9 -16.613 -34.980 13.938 1.00 20.09 H +ATOM 3367 HG3 PRO H 9 -14.190 -34.159 13.121 1.00 20.36 H +ATOM 3368 HG2 PRO H 9 -14.585 -35.926 13.394 1.00 20.36 H +ATOM 3369 HD2 PRO H 9 -12.737 -35.760 14.763 1.00 19.32 H +ATOM 3370 HD3 PRO H 9 -13.078 -33.981 15.144 1.00 19.32 H +ATOM 3371 N GLU H 10 -17.822 -36.327 16.275 1.00 16.81 N +ATOM 3372 CA GLU H 10 -18.677 -37.498 16.461 1.00 18.55 C +ATOM 3373 C GLU H 10 -19.961 -37.302 15.702 1.00 16.97 C +ATOM 3374 O GLU H 10 -20.523 -36.206 15.717 1.00 21.53 O +ATOM 3375 CB GLU H 10 -19.048 -37.660 17.937 1.00 26.02 C +ATOM 3376 CG GLU H 10 -17.879 -37.755 18.907 1.00 30.05 C +ATOM 3377 CD GLU H 10 -17.479 -39.188 19.208 1.00 35.26 C +ATOM 3378 OE1 GLU H 10 -18.079 -40.116 18.622 1.00 35.81 O +ATOM 3379 OE2 GLU H 10 -16.577 -39.388 20.049 1.00 35.09 O +ATOM 3380 H GLU H 10 -18.231 -35.414 16.414 1.00 16.81 H +ATOM 3381 HA GLU H 10 -18.166 -38.393 16.105 1.00 18.55 H +ATOM 3382 HB3 GLU H 10 -19.685 -38.537 18.054 1.00 26.02 H +ATOM 3383 HB2 GLU H 10 -19.698 -36.838 18.237 1.00 26.02 H +ATOM 3384 HG3 GLU H 10 -18.138 -37.248 19.837 1.00 30.05 H +ATOM 3385 HG2 GLU H 10 -17.023 -37.219 18.497 1.00 30.05 H +ATOM 3386 N LEU H 11 -20.404 -38.361 15.035 1.00 16.41 N +ATOM 3387 CA LEU H 11 -21.758 -38.462 14.514 1.00 15.81 C +ATOM 3388 C LEU H 11 -22.477 -39.432 15.427 1.00 17.08 C +ATOM 3389 O LEU H 11 -22.022 -40.564 15.610 1.00 15.40 O +ATOM 3390 CB LEU H 11 -21.744 -39.025 13.096 1.00 14.36 C +ATOM 3391 CG LEU H 11 -23.088 -39.314 12.425 1.00 13.81 C +ATOM 3392 CD1 LEU H 11 -23.852 -38.026 12.144 1.00 14.64 C +ATOM 3393 CD2 LEU H 11 -22.866 -40.107 11.165 1.00 15.94 C +ATOM 3394 H LEU H 11 -19.791 -39.146 14.869 1.00 16.41 H +ATOM 3395 HA LEU H 11 -22.247 -37.488 14.532 1.00 15.81 H +ATOM 3396 HB3 LEU H 11 -21.134 -39.928 13.076 1.00 14.36 H +ATOM 3397 HB2 LEU H 11 -21.160 -38.365 12.455 1.00 14.36 H +ATOM 3398 HG LEU H 11 -23.684 -39.920 13.107 1.00 13.81 H +ATOM 3399 HD11 LEU H 11 -24.803 -38.264 11.667 1.00 14.64 H +ATOM 3400 HD12 LEU H 11 -24.037 -37.501 13.081 1.00 14.64 H +ATOM 3401 HD13 LEU H 11 -23.263 -37.391 11.483 1.00 14.64 H +ATOM 3402 HD21 LEU H 11 -23.825 -40.311 10.690 1.00 15.94 H +ATOM 3403 HD22 LEU H 11 -22.237 -39.536 10.482 1.00 15.94 H +ATOM 3404 HD23 LEU H 11 -22.375 -41.049 11.410 1.00 15.94 H +ATOM 3405 N VAL H 12 -23.597 -39.001 15.998 1.00 13.68 N +ATOM 3406 CA VAL H 12 -24.344 -39.873 16.892 1.00 15.48 C +ATOM 3407 C VAL H 12 -25.822 -39.820 16.583 1.00 15.91 C +ATOM 3408 O VAL H 12 -26.353 -38.763 16.255 1.00 14.10 O +ATOM 3409 CB VAL H 12 -24.071 -39.584 18.399 1.00 22.18 C +ATOM 3410 CG1 VAL H 12 -22.820 -40.326 18.849 1.00 29.71 C +ATOM 3411 CG2 VAL H 12 -23.918 -38.108 18.657 1.00 26.38 C +ATOM 3412 H VAL H 12 -23.931 -38.066 15.812 1.00 13.68 H +ATOM 3413 HA VAL H 12 -24.012 -40.893 16.696 1.00 15.48 H +ATOM 3414 HB VAL H 12 -24.918 -39.950 18.980 1.00 22.18 H +ATOM 3415 HG11 VAL H 12 -22.634 -40.120 19.903 1.00 29.71 H +ATOM 3416 HG12 VAL H 12 -22.962 -41.397 18.708 1.00 29.71 H +ATOM 3417 HG13 VAL H 12 -21.967 -39.992 18.258 1.00 29.71 H +ATOM 3418 HG21 VAL H 12 -23.729 -37.942 19.717 1.00 26.38 H +ATOM 3419 HG22 VAL H 12 -23.082 -37.722 18.074 1.00 26.38 H +ATOM 3420 HG23 VAL H 12 -24.833 -37.591 18.366 1.00 26.38 H +ATOM 3421 N ARG H 13 -26.469 -40.975 16.667 1.00 16.86 N +ATOM 3422 CA ARG H 13 -27.899 -41.075 16.414 1.00 21.50 C +ATOM 3423 C ARG H 13 -28.703 -40.445 17.557 1.00 21.10 C +ATOM 3424 O ARG H 13 -28.247 -40.446 18.699 1.00 20.01 O +ATOM 3425 CB ARG H 13 -28.286 -42.531 16.131 1.00 23.92 C +ATOM 3426 CG ARG H 13 -27.704 -42.976 14.799 1.00 27.06 C +ATOM 3427 CD ARG H 13 -27.979 -44.416 14.398 1.00 32.69 C +ATOM 3428 NE ARG H 13 -27.386 -44.647 13.077 1.00 39.46 N +ATOM 3429 CZ ARG H 13 -28.056 -44.601 11.927 1.00 46.07 C +ATOM 3430 NH1 ARG H 13 -29.368 -44.366 11.918 1.00 46.29 N +ATOM 3431 NH2 ARG H 13 -27.415 -44.811 10.779 1.00 47.01 N +ATOM 3432 H ARG H 13 -25.969 -41.817 16.912 1.00 16.86 H +ATOM 3433 HA ARG H 13 -28.111 -40.501 15.512 1.00 21.50 H +ATOM 3434 HB3 ARG H 13 -29.372 -42.619 16.100 1.00 23.92 H +ATOM 3435 HB2 ARG H 13 -27.902 -43.170 16.926 1.00 23.92 H +ATOM 3436 HG3 ARG H 13 -26.628 -42.803 14.801 1.00 27.06 H +ATOM 3437 HG2 ARG H 13 -28.057 -42.310 14.012 1.00 27.06 H +ATOM 3438 HD3 ARG H 13 -29.055 -44.579 14.346 1.00 32.69 H +ATOM 3439 HD2 ARG H 13 -27.522 -45.089 15.124 1.00 32.69 H +ATOM 3440 HE ARG H 13 -26.397 -44.853 13.077 1.00 39.46 H +ATOM 3441 HH12 ARG H 13 -29.869 -44.333 11.042 1.00 46.29 H +ATOM 3442 HH11 ARG H 13 -29.861 -44.221 12.787 1.00 46.29 H +ATOM 3443 HH22 ARG H 13 -27.920 -44.777 9.905 1.00 47.01 H +ATOM 3444 HH21 ARG H 13 -26.424 -45.004 10.782 1.00 47.01 H +ATOM 3445 N PRO H 14 -29.871 -39.855 17.237 1.00 19.47 N +ATOM 3446 CA PRO H 14 -30.752 -39.316 18.272 1.00 19.46 C +ATOM 3447 C PRO H 14 -31.115 -40.391 19.300 1.00 18.01 C +ATOM 3448 O PRO H 14 -31.369 -41.541 18.931 1.00 15.97 O +ATOM 3449 CB PRO H 14 -32.009 -38.913 17.495 1.00 23.75 C +ATOM 3450 CG PRO H 14 -31.553 -38.713 16.088 1.00 25.24 C +ATOM 3451 CD PRO H 14 -30.424 -39.671 15.880 1.00 23.02 C +ATOM 3452 HA PRO H 14 -30.300 -38.451 18.757 1.00 19.46 H +ATOM 3453 HB3 PRO H 14 -32.391 -37.971 17.889 1.00 23.75 H +ATOM 3454 HB2 PRO H 14 -32.732 -39.728 17.528 1.00 23.75 H +ATOM 3455 HG3 PRO H 14 -31.189 -37.693 15.967 1.00 25.24 H +ATOM 3456 HG2 PRO H 14 -32.367 -38.958 15.405 1.00 25.24 H +ATOM 3457 HD2 PRO H 14 -30.819 -40.621 15.520 1.00 23.02 H +ATOM 3458 HD3 PRO H 14 -29.670 -39.207 15.244 1.00 23.02 H +ATOM 3459 N GLY H 15 -31.122 -40.014 20.574 1.00 22.30 N +ATOM 3460 CA GLY H 15 -31.542 -40.917 21.655 1.00 20.56 C +ATOM 3461 C GLY H 15 -30.412 -41.718 22.271 1.00 24.93 C +ATOM 3462 O GLY H 15 -30.587 -42.351 23.318 1.00 29.48 O +ATOM 3463 H GLY H 15 -30.832 -39.080 20.826 1.00 22.30 H +ATOM 3464 HA3 GLY H 15 -32.305 -41.599 21.280 1.00 20.56 H +ATOM 3465 HA2 GLY H 15 -32.042 -40.341 22.433 1.00 20.56 H +ATOM 3466 N VAL H 16 -29.257 -41.686 21.614 1.00 20.23 N +ATOM 3467 CA VAL H 16 -28.066 -42.435 22.015 1.00 23.13 C +ATOM 3468 C VAL H 16 -27.196 -41.470 22.843 1.00 25.39 C +ATOM 3469 O VAL H 16 -27.464 -40.267 22.856 1.00 27.05 O +ATOM 3470 CB VAL H 16 -27.327 -42.983 20.741 1.00 24.41 C +ATOM 3471 CG1 VAL H 16 -26.007 -43.652 21.074 1.00 29.67 C +ATOM 3472 CG2 VAL H 16 -28.222 -43.973 19.980 1.00 25.68 C +ATOM 3473 H VAL H 16 -29.164 -41.119 20.783 1.00 20.23 H +ATOM 3474 HA VAL H 16 -28.366 -43.274 22.643 1.00 23.13 H +ATOM 3475 HB VAL H 16 -27.121 -42.140 20.082 1.00 24.41 H +ATOM 3476 HG11 VAL H 16 -25.540 -44.012 20.157 1.00 29.67 H +ATOM 3477 HG12 VAL H 16 -25.347 -42.933 21.560 1.00 29.67 H +ATOM 3478 HG13 VAL H 16 -26.184 -44.493 21.745 1.00 29.67 H +ATOM 3479 HG21 VAL H 16 -27.692 -44.341 19.101 1.00 25.68 H +ATOM 3480 HG22 VAL H 16 -28.472 -44.811 20.630 1.00 25.68 H +ATOM 3481 HG23 VAL H 16 -29.137 -43.470 19.668 1.00 25.68 H +ATOM 3482 N SER H 17 -26.194 -41.992 23.555 1.00 21.57 N +ATOM 3483 CA SER H 17 -25.251 -41.152 24.295 0.50 21.56 C +ATOM 3484 C SER H 17 -23.925 -41.016 23.551 1.00 21.19 C +ATOM 3485 O SER H 17 -23.600 -41.830 22.680 1.00 21.74 O +ATOM 3486 CB SER H 17 -25.006 -41.725 25.694 0.50 22.27 C +ATOM 3487 OG SER H 17 -26.217 -41.832 26.422 0.50 22.83 O +ATOM 3488 H SER H 17 -26.070 -42.994 23.594 1.00 21.57 H +ATOM 3489 HA SER H 17 -25.687 -40.159 24.403 1.00 21.56 H +ATOM 3490 HB3 SER H 17 -24.314 -41.079 26.234 1.00 22.27 H +ATOM 3491 HB2 SER H 17 -24.546 -42.710 25.607 1.00 22.27 H +ATOM 3492 HG SER H 17 -26.167 -42.583 27.018 1.00 22.83 H +ATOM 3493 N VAL H 18 -23.161 -39.993 23.909 1.00 22.84 N +ATOM 3494 CA VAL H 18 -21.841 -39.762 23.349 1.00 24.85 C +ATOM 3495 C VAL H 18 -20.887 -39.434 24.495 1.00 25.96 C +ATOM 3496 O VAL H 18 -21.253 -38.704 25.419 1.00 27.36 O +ATOM 3497 CB VAL H 18 -21.871 -38.605 22.310 1.00 23.42 C +ATOM 3498 CG1 VAL H 18 -22.137 -37.263 22.983 1.00 26.00 C +ATOM 3499 CG2 VAL H 18 -20.576 -38.559 21.492 1.00 29.38 C +ATOM 3500 H VAL H 18 -23.491 -39.333 24.599 1.00 22.84 H +ATOM 3501 HA VAL H 18 -21.502 -40.673 22.855 1.00 24.85 H +ATOM 3502 HB VAL H 18 -22.693 -38.799 21.620 1.00 23.42 H +ATOM 3503 HG11 VAL H 18 -22.152 -36.475 22.230 1.00 26.00 H +ATOM 3504 HG12 VAL H 18 -23.100 -37.296 23.493 1.00 26.00 H +ATOM 3505 HG13 VAL H 18 -21.350 -37.057 23.708 1.00 26.00 H +ATOM 3506 HG21 VAL H 18 -20.628 -37.740 20.775 1.00 29.38 H +ATOM 3507 HG22 VAL H 18 -19.729 -38.403 22.160 1.00 29.38 H +ATOM 3508 HG23 VAL H 18 -20.449 -39.501 20.959 1.00 29.38 H +ATOM 3509 N LYS H 19 -19.673 -39.970 24.429 1.00 24.12 N +ATOM 3510 CA LYS H 19 -18.662 -39.666 25.431 1.00 21.57 C +ATOM 3511 C LYS H 19 -17.444 -39.052 24.773 1.00 22.36 C +ATOM 3512 O LYS H 19 -16.803 -39.664 23.914 1.00 27.27 O +ATOM 3513 CB LYS H 19 -18.287 -40.922 26.217 1.00 25.82 C +ATOM 3514 CG LYS H 19 -17.522 -40.653 27.508 1.00 24.79 C +ATOM 3515 CD LYS H 19 -17.152 -41.964 28.167 1.00 24.14 C +ATOM 3516 CE LYS H 19 -16.781 -41.798 29.628 1.00 27.24 C +ATOM 3517 NZ LYS H 19 -16.712 -43.144 30.313 1.00 23.08 N +ATOM 3518 H LYS H 19 -19.439 -40.600 23.675 1.00 24.12 H +ATOM 3519 HA LYS H 19 -19.078 -38.938 26.127 1.00 21.57 H +ATOM 3520 HB3 LYS H 19 -17.700 -41.584 25.581 1.00 25.82 H +ATOM 3521 HB2 LYS H 19 -19.190 -41.489 26.444 1.00 25.82 H +ATOM 3522 HG3 LYS H 19 -18.146 -40.070 28.185 1.00 24.79 H +ATOM 3523 HG2 LYS H 19 -16.615 -40.091 27.283 1.00 24.79 H +ATOM 3524 HD3 LYS H 19 -16.318 -42.416 27.631 1.00 24.14 H +ATOM 3525 HD2 LYS H 19 -17.986 -42.660 28.082 1.00 24.14 H +ATOM 3526 HE3 LYS H 19 -17.527 -41.176 30.124 1.00 27.24 H +ATOM 3527 HE2 LYS H 19 -15.813 -41.303 29.703 1.00 27.24 H +ATOM 3528 HZ1 LYS H 19 -16.108 -43.081 31.120 1.00 23.08 H +ATOM 3529 HZ2 LYS H 19 -17.638 -43.420 30.607 1.00 23.08 H +ATOM 3530 HZ3 LYS H 19 -16.344 -43.831 29.670 1.00 23.08 H +ATOM 3531 N ILE H 20 -17.127 -37.832 25.180 1.00 19.31 N +ATOM 3532 CA ILE H 20 -16.002 -37.130 24.602 1.00 23.38 C +ATOM 3533 C ILE H 20 -14.929 -36.915 25.659 1.00 22.31 C +ATOM 3534 O ILE H 20 -15.225 -36.865 26.857 1.00 22.61 O +ATOM 3535 CB ILE H 20 -16.439 -35.842 23.863 1.00 28.11 C +ATOM 3536 CG1 ILE H 20 -17.095 -34.842 24.803 1.00 30.94 C +ATOM 3537 CG2 ILE H 20 -17.408 -36.199 22.722 1.00 30.32 C +ATOM 3538 CD1 ILE H 20 -17.719 -33.635 24.059 1.00 29.09 C +ATOM 3539 H ILE H 20 -17.673 -37.382 25.901 1.00 19.31 H +ATOM 3540 HA ILE H 20 -15.573 -37.792 23.850 1.00 23.38 H +ATOM 3541 HB ILE H 20 -15.554 -35.377 23.430 1.00 28.11 H +ATOM 3542 HG13 ILE H 20 -16.358 -34.483 25.521 1.00 30.94 H +ATOM 3543 HG12 ILE H 20 -17.866 -35.345 25.387 1.00 30.94 H +ATOM 3544 HG21 ILE H 20 -17.713 -35.289 22.205 1.00 30.32 H +ATOM 3545 HG22 ILE H 20 -16.911 -36.867 22.018 1.00 30.32 H +ATOM 3546 HG23 ILE H 20 -18.288 -36.694 23.133 1.00 30.32 H +ATOM 3547 HD11 ILE H 20 -18.172 -32.956 24.782 1.00 29.09 H +ATOM 3548 HD12 ILE H 20 -16.942 -33.109 23.504 1.00 29.09 H +ATOM 3549 HD13 ILE H 20 -18.483 -33.990 23.367 1.00 29.09 H +ATOM 3550 N SER H 21 -13.682 -36.828 25.220 1.00 21.65 N +ATOM 3551 CA SER H 21 -12.570 -36.863 26.159 1.00 21.71 C +ATOM 3552 C SER H 21 -11.689 -35.630 26.037 1.00 21.17 C +ATOM 3553 O SER H 21 -11.691 -34.929 25.006 1.00 18.75 O +ATOM 3554 CB SER H 21 -11.735 -38.144 25.987 1.00 22.34 C +ATOM 3555 OG SER H 21 -11.002 -38.147 24.768 1.00 21.72 O +ATOM 3556 H SER H 21 -13.500 -36.737 24.231 1.00 21.65 H +ATOM 3557 HA SER H 21 -12.987 -36.873 27.166 1.00 21.71 H +ATOM 3558 HB3 SER H 21 -12.393 -39.012 26.016 1.00 22.34 H +ATOM 3559 HB2 SER H 21 -11.045 -38.242 26.825 1.00 22.34 H +ATOM 3560 HG SER H 21 -10.404 -37.397 24.752 1.00 21.72 H +ATOM 3561 N CYS H 22 -10.922 -35.387 27.093 1.00 19.60 N +ATOM 3562 CA CYS H 22 -10.070 -34.211 27.154 1.00 21.65 C +ATOM 3563 C CYS H 22 -8.824 -34.579 27.944 1.00 21.45 C +ATOM 3564 O CYS H 22 -8.911 -34.792 29.158 1.00 23.98 O +ATOM 3565 CB CYS H 22 -10.820 -33.064 27.836 1.00 24.35 C +ATOM 3566 SG CYS H 22 -9.824 -31.584 28.185 1.00 26.58 S +ATOM 3567 H CYS H 22 -10.923 -36.026 27.875 1.00 19.60 H +ATOM 3568 HA CYS H 22 -9.787 -33.913 26.145 1.00 21.65 H +ATOM 3569 HB3 CYS H 22 -11.265 -33.425 28.763 1.00 24.35 H +ATOM 3570 HB2 CYS H 22 -11.680 -32.784 27.228 1.00 24.35 H +ATOM 3571 N LYS H 23 -7.681 -34.667 27.258 1.00 21.25 N +ATOM 3572 CA LYS H 23 -6.431 -35.088 27.903 1.00 22.38 C +ATOM 3573 C LYS H 23 -5.527 -33.899 28.183 1.00 20.77 C +ATOM 3574 O LYS H 23 -5.238 -33.107 27.289 1.00 23.93 O +ATOM 3575 CB LYS H 23 -5.701 -36.140 27.059 1.00 23.25 C +ATOM 3576 CG LYS H 23 -4.362 -36.601 27.637 1.00 25.06 C +ATOM 3577 CD LYS H 23 -3.658 -37.564 26.687 1.00 31.08 C +ATOM 3578 CE LYS H 23 -2.231 -37.885 27.154 1.00 39.34 C +ATOM 3579 NZ LYS H 23 -2.213 -38.737 28.368 1.00 42.25 N +ATOM 3580 H LYS H 23 -7.664 -34.442 26.274 1.00 21.25 H +ATOM 3581 HA LYS H 23 -6.686 -35.546 28.859 1.00 22.38 H +ATOM 3582 HB3 LYS H 23 -5.545 -35.751 26.053 1.00 23.25 H +ATOM 3583 HB2 LYS H 23 -6.350 -37.004 26.919 1.00 23.25 H +ATOM 3584 HG3 LYS H 23 -4.531 -37.094 28.594 1.00 25.06 H +ATOM 3585 HG2 LYS H 23 -3.725 -35.734 27.813 1.00 25.06 H +ATOM 3586 HD3 LYS H 23 -3.623 -37.128 25.689 1.00 31.08 H +ATOM 3587 HD2 LYS H 23 -4.232 -38.488 26.615 1.00 31.08 H +ATOM 3588 HE3 LYS H 23 -1.698 -36.956 27.355 1.00 39.34 H +ATOM 3589 HE2 LYS H 23 -1.691 -38.387 26.351 1.00 39.34 H +ATOM 3590 HZ1 LYS H 23 -2.893 -38.394 29.031 1.00 42.25 H +ATOM 3591 HZ2 LYS H 23 -2.440 -39.688 28.116 1.00 42.25 H +ATOM 3592 HZ3 LYS H 23 -1.294 -38.710 28.785 1.00 42.25 H +ATOM 3593 N GLY H 24 -5.110 -33.756 29.438 1.00 24.77 N +ATOM 3594 CA GLY H 24 -4.259 -32.626 29.836 1.00 23.64 C +ATOM 3595 C GLY H 24 -2.793 -32.988 29.872 1.00 26.26 C +ATOM 3596 O GLY H 24 -2.414 -34.070 30.361 1.00 26.32 O +ATOM 3597 H GLY H 24 -5.378 -34.432 30.139 1.00 24.77 H +ATOM 3598 HA3 GLY H 24 -4.568 -32.268 30.818 1.00 23.64 H +ATOM 3599 HA2 GLY H 24 -4.411 -31.797 29.145 1.00 23.64 H +ATOM 3600 N SER H 25 -1.955 -32.088 29.359 1.00 22.61 N +ATOM 3601 CA SER H 25 -0.508 -32.270 29.440 1.00 24.44 C +ATOM 3602 C SER H 25 0.182 -30.936 29.730 1.00 21.44 C +ATOM 3603 O SER H 25 -0.415 -29.869 29.565 1.00 20.82 O +ATOM 3604 CB SER H 25 0.037 -32.871 28.141 1.00 26.60 C +ATOM 3605 OG SER H 25 -0.198 -31.975 27.067 1.00 25.62 O +ATOM 3606 H SER H 25 -2.317 -31.262 28.904 1.00 22.61 H +ATOM 3607 HA SER H 25 -0.291 -32.957 30.258 1.00 24.44 H +ATOM 3608 HB3 SER H 25 -0.465 -33.818 27.940 1.00 26.60 H +ATOM 3609 HB2 SER H 25 1.109 -33.043 28.242 1.00 26.60 H +ATOM 3610 HG SER H 25 -1.142 -31.823 26.977 1.00 25.62 H +ATOM 3611 N GLY H 26 1.439 -31.007 30.164 1.00 20.69 N +ATOM 3612 CA GLY H 26 2.222 -29.797 30.433 1.00 26.06 C +ATOM 3613 C GLY H 26 1.916 -29.170 31.785 1.00 28.97 C +ATOM 3614 O GLY H 26 2.349 -28.052 32.075 1.00 26.39 O +ATOM 3615 H GLY H 26 1.871 -31.907 30.314 1.00 20.69 H +ATOM 3616 HA3 GLY H 26 2.040 -29.066 29.645 1.00 26.06 H +ATOM 3617 HA2 GLY H 26 3.285 -30.033 30.376 1.00 26.06 H +ATOM 3618 N TYR H 27 1.174 -29.901 32.612 1.00 27.31 N +ATOM 3619 CA TYR H 27 0.926 -29.522 34.006 1.00 25.83 C +ATOM 3620 C TYR H 27 0.526 -30.782 34.777 1.00 28.58 C +ATOM 3621 O TYR H 27 0.291 -31.833 34.169 1.00 27.40 O +ATOM 3622 CB TYR H 27 -0.151 -28.428 34.102 1.00 27.42 C +ATOM 3623 CG TYR H 27 -1.566 -28.870 33.789 1.00 23.46 C +ATOM 3624 CD1 TYR H 27 -2.449 -29.221 34.815 1.00 24.60 C +ATOM 3625 CD2 TYR H 27 -2.032 -28.922 32.475 1.00 23.94 C +ATOM 3626 CE1 TYR H 27 -3.761 -29.620 34.544 1.00 25.77 C +ATOM 3627 CE2 TYR H 27 -3.350 -29.312 32.194 1.00 25.99 C +ATOM 3628 CZ TYR H 27 -4.197 -29.668 33.233 1.00 25.40 C +ATOM 3629 OH TYR H 27 -5.485 -30.059 32.966 1.00 29.51 O +ATOM 3630 H TYR H 27 0.752 -30.759 32.287 1.00 27.31 H +ATOM 3631 HA TYR H 27 1.852 -29.135 34.430 1.00 25.83 H +ATOM 3632 HB3 TYR H 27 0.120 -27.598 33.449 1.00 27.42 H +ATOM 3633 HB2 TYR H 27 -0.125 -27.983 35.097 1.00 27.42 H +ATOM 3634 HD1 TYR H 27 -2.122 -29.187 35.844 1.00 24.60 H +ATOM 3635 HD2 TYR H 27 -1.375 -28.660 31.658 1.00 23.94 H +ATOM 3636 HE1 TYR H 27 -4.423 -29.887 35.355 1.00 25.77 H +ATOM 3637 HE2 TYR H 27 -3.701 -29.334 31.173 1.00 25.99 H +ATOM 3638 HH TYR H 27 -5.810 -30.606 33.685 1.00 29.51 H +ATOM 3639 N THR H 28 0.466 -30.694 36.103 1.00 27.60 N +ATOM 3640 CA THR H 28 0.030 -31.843 36.896 1.00 27.21 C +ATOM 3641 C THR H 28 -1.496 -31.952 36.809 1.00 26.91 C +ATOM 3642 O THR H 28 -2.225 -31.148 37.395 1.00 26.32 O +ATOM 3643 CB THR H 28 0.524 -31.755 38.349 1.00 28.73 C +ATOM 3644 OG1 THR H 28 1.932 -31.477 38.349 1.00 30.23 O +ATOM 3645 CG2 THR H 28 0.289 -33.082 39.086 1.00 27.01 C +ATOM 3646 H THR H 28 0.722 -29.833 36.564 1.00 27.60 H +ATOM 3647 HA THR H 28 0.457 -32.741 36.450 1.00 27.21 H +ATOM 3648 HB THR H 28 -0.005 -30.954 38.865 1.00 28.73 H +ATOM 3649 HG1 THR H 28 2.248 -31.421 39.254 1.00 30.23 H +ATOM 3650 HG21 THR H 28 0.646 -32.996 40.112 1.00 27.01 H +ATOM 3651 HG22 THR H 28 -0.776 -33.312 39.091 1.00 27.01 H +ATOM 3652 HG23 THR H 28 0.830 -33.881 38.579 1.00 27.01 H +ATOM 3653 N PHE H 29 -1.965 -32.931 36.041 1.00 32.06 N +ATOM 3654 CA PHE H 29 -3.392 -33.050 35.707 1.00 34.67 C +ATOM 3655 C PHE H 29 -4.317 -32.986 36.921 1.00 35.01 C +ATOM 3656 O PHE H 29 -5.288 -32.232 36.926 1.00 32.80 O +ATOM 3657 CB PHE H 29 -3.662 -34.338 34.924 1.00 36.46 C +ATOM 3658 CG PHE H 29 -5.128 -34.611 34.680 1.00 37.33 C +ATOM 3659 CD1 PHE H 29 -5.792 -34.012 33.617 1.00 37.19 C +ATOM 3660 CD2 PHE H 29 -5.841 -35.474 35.513 1.00 38.49 C +ATOM 3661 CE1 PHE H 29 -7.145 -34.266 33.384 1.00 37.80 C +ATOM 3662 CE2 PHE H 29 -7.196 -35.733 35.287 1.00 38.08 C +ATOM 3663 CZ PHE H 29 -7.844 -35.126 34.216 1.00 36.63 C +ATOM 3664 H PHE H 29 -1.334 -33.625 35.666 1.00 32.06 H +ATOM 3665 HA PHE H 29 -3.647 -32.213 35.057 1.00 34.67 H +ATOM 3666 HB3 PHE H 29 -3.220 -35.182 35.454 1.00 36.46 H +ATOM 3667 HB2 PHE H 29 -3.138 -34.297 33.969 1.00 36.46 H +ATOM 3668 HD1 PHE H 29 -5.261 -33.340 32.958 1.00 37.19 H +ATOM 3669 HD2 PHE H 29 -5.346 -35.952 36.346 1.00 38.49 H +ATOM 3670 HE1 PHE H 29 -7.648 -33.792 32.554 1.00 37.80 H +ATOM 3671 HE2 PHE H 29 -7.735 -36.402 35.942 1.00 38.08 H +ATOM 3672 HZ PHE H 29 -8.890 -35.324 34.032 1.00 36.63 H +ATOM 3673 N ILE H 30 -4.009 -33.790 37.936 1.00 36.34 N +ATOM 3674 CA ILE H 30 -4.857 -33.907 39.123 1.00 34.52 C +ATOM 3675 C ILE H 30 -5.061 -32.551 39.821 1.00 31.72 C +ATOM 3676 O ILE H 30 -6.070 -32.337 40.485 1.00 35.51 O +ATOM 3677 CB ILE H 30 -4.312 -34.997 40.113 1.00 31.27 C +ATOM 3678 CG1 ILE H 30 -5.417 -35.464 41.074 1.00 32.72 C +ATOM 3679 CG2 ILE H 30 -3.038 -34.510 40.844 1.00 34.44 C +ATOM 3680 CD1 ILE H 30 -5.007 -36.600 42.034 1.00 34.48 C +ATOM 3681 H ILE H 30 -3.166 -34.345 37.903 1.00 36.34 H +ATOM 3682 HA ILE H 30 -5.837 -34.243 38.784 1.00 34.52 H +ATOM 3683 HB ILE H 30 -4.025 -35.860 39.512 1.00 31.27 H +ATOM 3684 HG13 ILE H 30 -6.288 -35.776 40.498 1.00 32.72 H +ATOM 3685 HG12 ILE H 30 -5.774 -34.613 41.654 1.00 32.72 H +ATOM 3686 HG21 ILE H 30 -2.687 -35.289 41.521 1.00 34.44 H +ATOM 3687 HG22 ILE H 30 -2.261 -34.288 40.112 1.00 34.44 H +ATOM 3688 HG23 ILE H 30 -3.267 -33.610 41.414 1.00 34.44 H +ATOM 3689 HD11 ILE H 30 -5.852 -36.860 42.672 1.00 34.48 H +ATOM 3690 HD12 ILE H 30 -4.706 -37.474 41.456 1.00 34.48 H +ATOM 3691 HD13 ILE H 30 -4.173 -36.270 42.654 1.00 34.48 H +ATOM 3692 N ASP H 31 -4.114 -31.638 39.619 1.00 29.75 N +ATOM 3693 CA ASP H 31 -4.043 -30.371 40.351 1.00 34.01 C +ATOM 3694 C ASP H 31 -4.987 -29.237 39.955 1.00 31.10 C +ATOM 3695 O ASP H 31 -5.126 -28.285 40.718 1.00 31.95 O +ATOM 3696 CB ASP H 31 -2.617 -29.822 40.304 1.00 38.01 C +ATOM 3697 CG ASP H 31 -1.687 -30.520 41.271 1.00 43.98 C +ATOM 3698 OD1 ASP H 31 -2.142 -31.385 42.064 1.00 44.90 O +ATOM 3699 OD2 ASP H 31 -0.483 -30.191 41.230 1.00 46.95 O +ATOM 3700 H ASP H 31 -3.394 -31.802 38.930 1.00 29.75 H +ATOM 3701 HA ASP H 31 -4.254 -30.602 41.395 1.00 34.01 H +ATOM 3702 HB3 ASP H 31 -2.633 -28.754 40.523 1.00 38.01 H +ATOM 3703 HB2 ASP H 31 -2.225 -29.918 39.291 1.00 38.01 H +ATOM 3704 N GLU H 32 -5.593 -29.288 38.769 1.00 28.48 N +ATOM 3705 CA GLU H 32 -6.494 -28.205 38.351 1.00 24.01 C +ATOM 3706 C GLU H 32 -7.878 -28.706 37.917 1.00 23.89 C +ATOM 3707 O GLU H 32 -8.009 -29.807 37.383 1.00 22.90 O +ATOM 3708 CB GLU H 32 -5.906 -27.344 37.212 1.00 29.65 C +ATOM 3709 CG GLU H 32 -4.470 -26.830 37.399 1.00 35.58 C +ATOM 3710 CD GLU H 32 -4.278 -25.924 38.614 1.00 39.80 C +ATOM 3711 OE1 GLU H 32 -5.200 -25.149 38.980 1.00 37.47 O +ATOM 3712 OE2 GLU H 32 -3.174 -25.989 39.197 1.00 41.79 O +ATOM 3713 H GLU H 32 -5.434 -30.073 38.154 1.00 28.48 H +ATOM 3714 HA GLU H 32 -6.639 -27.552 39.211 1.00 24.01 H +ATOM 3715 HB3 GLU H 32 -6.568 -26.499 37.023 1.00 29.65 H +ATOM 3716 HB2 GLU H 32 -5.970 -27.897 36.275 1.00 29.65 H +ATOM 3717 HG3 GLU H 32 -4.156 -26.300 36.500 1.00 35.58 H +ATOM 3718 HG2 GLU H 32 -3.789 -27.678 37.470 1.00 35.58 H +ATOM 3719 N ALA H 33 -8.885 -27.858 38.126 1.00 20.10 N +ATOM 3720 CA ALA H 33 -10.261 -28.149 37.753 1.00 22.19 C +ATOM 3721 C ALA H 33 -10.429 -28.021 36.252 1.00 24.23 C +ATOM 3722 O ALA H 33 -9.756 -27.210 35.597 1.00 22.63 O +ATOM 3723 CB ALA H 33 -11.210 -27.186 38.455 1.00 23.21 C +ATOM 3724 H ALA H 33 -8.710 -26.964 38.563 1.00 20.10 H +ATOM 3725 HA ALA H 33 -10.503 -29.169 38.053 1.00 22.19 H +ATOM 3726 HB1 ALA H 33 -12.237 -27.413 38.168 1.00 23.21 H +ATOM 3727 HB2 ALA H 33 -11.103 -27.292 39.535 1.00 23.21 H +ATOM 3728 HB3 ALA H 33 -10.970 -26.163 38.165 1.00 23.21 H +ATOM 3729 N LEU H 34 -11.352 -28.805 35.714 1.00 21.63 N +ATOM 3730 CA LEU H 34 -11.603 -28.812 34.294 1.00 20.02 C +ATOM 3731 C LEU H 34 -13.089 -28.590 34.086 1.00 21.65 C +ATOM 3732 O LEU H 34 -13.933 -29.251 34.719 1.00 21.46 O +ATOM 3733 CB LEU H 34 -11.158 -30.140 33.669 1.00 24.84 C +ATOM 3734 CG LEU H 34 -9.694 -30.378 33.278 1.00 28.07 C +ATOM 3735 CD1 LEU H 34 -9.525 -31.835 32.852 1.00 31.59 C +ATOM 3736 CD2 LEU H 34 -9.204 -29.446 32.147 1.00 29.41 C +ATOM 3737 H LEU H 34 -11.900 -29.417 36.302 1.00 21.63 H +ATOM 3738 HA LEU H 34 -11.051 -27.995 33.829 1.00 20.02 H +ATOM 3739 HB3 LEU H 34 -11.792 -30.354 32.808 1.00 24.84 H +ATOM 3740 HB2 LEU H 34 -11.489 -30.958 34.308 1.00 24.84 H +ATOM 3741 HG LEU H 34 -9.073 -30.205 34.157 1.00 28.07 H +ATOM 3742 HD11 LEU H 34 -8.487 -32.014 32.572 1.00 31.59 H +ATOM 3743 HD12 LEU H 34 -9.796 -32.490 33.680 1.00 31.59 H +ATOM 3744 HD13 LEU H 34 -10.172 -32.042 31.999 1.00 31.59 H +ATOM 3745 HD21 LEU H 34 -8.161 -29.667 31.919 1.00 29.41 H +ATOM 3746 HD22 LEU H 34 -9.811 -29.605 31.256 1.00 29.41 H +ATOM 3747 HD23 LEU H 34 -9.293 -28.408 32.467 1.00 29.41 H +ATOM 3748 N HIS H 35 -13.397 -27.648 33.213 1.00 17.76 N +ATOM 3749 CA HIS H 35 -14.774 -27.235 32.957 1.00 20.76 C +ATOM 3750 C HIS H 35 -15.159 -27.631 31.545 1.00 21.08 C +ATOM 3751 O HIS H 35 -14.297 -27.823 30.684 1.00 21.78 O +ATOM 3752 CB HIS H 35 -14.911 -25.719 33.076 1.00 21.39 C +ATOM 3753 CG HIS H 35 -14.494 -25.168 34.403 1.00 22.49 C +ATOM 3754 ND1 HIS H 35 -15.376 -24.530 35.245 1.00 21.34 N +ATOM 3755 CD2 HIS H 35 -13.289 -25.132 35.020 1.00 23.84 C +ATOM 3756 CE1 HIS H 35 -14.739 -24.130 36.330 1.00 21.98 C +ATOM 3757 NE2 HIS H 35 -13.469 -24.487 36.221 1.00 23.05 N +ATOM 3758 H HIS H 35 -12.667 -27.184 32.693 1.00 17.76 H +ATOM 3759 HA HIS H 35 -15.441 -27.721 33.669 1.00 20.76 H +ATOM 3760 HB3 HIS H 35 -15.943 -25.433 32.874 1.00 21.39 H +ATOM 3761 HB2 HIS H 35 -14.330 -25.241 32.288 1.00 21.39 H +ATOM 3762 HD2 HIS H 35 -12.425 -25.569 34.542 1.00 23.84 H +ATOM 3763 HE1 HIS H 35 -15.274 -23.607 37.109 1.00 21.98 H +ATOM 3764 HE2 HIS H 35 -12.687 -24.359 36.848 1.00 23.05 H +ATOM 3765 N TRP H 36 -16.453 -27.770 31.314 1.00 19.11 N +ATOM 3766 CA TRP H 36 -16.956 -28.055 29.988 1.00 21.70 C +ATOM 3767 C TRP H 36 -17.863 -26.919 29.570 1.00 22.82 C +ATOM 3768 O TRP H 36 -18.667 -26.417 30.375 1.00 19.96 O +ATOM 3769 CB TRP H 36 -17.691 -29.403 29.963 1.00 19.39 C +ATOM 3770 CG TRP H 36 -16.756 -30.566 30.231 1.00 21.19 C +ATOM 3771 CD1 TRP H 36 -16.420 -31.098 31.443 1.00 22.06 C +ATOM 3772 CD2 TRP H 36 -16.042 -31.316 29.245 1.00 22.41 C +ATOM 3773 NE1 TRP H 36 -15.532 -32.139 31.270 1.00 19.56 N +ATOM 3774 CE2 TRP H 36 -15.291 -32.295 29.928 1.00 22.33 C +ATOM 3775 CE3 TRP H 36 -15.966 -31.254 27.838 1.00 19.86 C +ATOM 3776 CZ2 TRP H 36 -14.473 -33.214 29.258 1.00 20.64 C +ATOM 3777 CZ3 TRP H 36 -15.154 -32.178 27.173 1.00 19.96 C +ATOM 3778 CH2 TRP H 36 -14.423 -33.138 27.887 1.00 21.06 C +ATOM 3779 H TRP H 36 -17.114 -27.677 32.072 1.00 19.11 H +ATOM 3780 HA TRP H 36 -16.114 -28.103 29.297 1.00 21.70 H +ATOM 3781 HB3 TRP H 36 -18.168 -29.538 28.992 1.00 19.39 H +ATOM 3782 HB2 TRP H 36 -18.485 -29.397 30.710 1.00 19.39 H +ATOM 3783 HD1 TRP H 36 -16.844 -30.690 32.348 1.00 22.06 H +ATOM 3784 HE1 TRP H 36 -15.178 -32.639 32.073 1.00 19.56 H +ATOM 3785 HE3 TRP H 36 -16.527 -30.505 27.299 1.00 19.86 H +ATOM 3786 HZ2 TRP H 36 -13.911 -33.946 29.819 1.00 20.64 H +ATOM 3787 HZ3 TRP H 36 -15.084 -32.158 26.095 1.00 19.96 H +ATOM 3788 HH2 TRP H 36 -13.808 -33.830 27.330 1.00 21.06 H +ATOM 3789 N VAL H 37 -17.714 -26.512 28.313 1.00 22.50 N +ATOM 3790 CA VAL H 37 -18.471 -25.398 27.761 1.00 19.02 C +ATOM 3791 C VAL H 37 -19.023 -25.800 26.390 1.00 21.22 C +ATOM 3792 O VAL H 37 -18.300 -26.374 25.559 1.00 22.83 O +ATOM 3793 CB VAL H 37 -17.573 -24.127 27.609 1.00 23.81 C +ATOM 3794 CG1 VAL H 37 -18.368 -22.963 26.984 1.00 23.15 C +ATOM 3795 CG2 VAL H 37 -16.975 -23.706 28.966 1.00 23.29 C +ATOM 3796 H VAL H 37 -17.057 -26.980 27.705 1.00 22.50 H +ATOM 3797 HA VAL H 37 -19.303 -25.168 28.427 1.00 19.02 H +ATOM 3798 HB VAL H 37 -16.750 -24.373 26.938 1.00 23.81 H +ATOM 3799 HG11 VAL H 37 -17.721 -22.091 26.889 1.00 23.15 H +ATOM 3800 HG12 VAL H 37 -18.729 -23.257 25.998 1.00 23.15 H +ATOM 3801 HG13 VAL H 37 -19.217 -22.718 27.623 1.00 23.15 H +ATOM 3802 HG21 VAL H 37 -16.355 -22.820 28.831 1.00 23.29 H +ATOM 3803 HG22 VAL H 37 -17.781 -23.482 29.665 1.00 23.29 H +ATOM 3804 HG23 VAL H 37 -16.366 -24.518 29.363 1.00 23.29 H +ATOM 3805 N LYS H 38 -20.295 -25.490 26.164 1.00 21.84 N +ATOM 3806 CA LYS H 38 -20.962 -25.728 24.873 1.00 22.16 C +ATOM 3807 C LYS H 38 -20.936 -24.457 24.020 1.00 23.99 C +ATOM 3808 O LYS H 38 -21.164 -23.364 24.533 1.00 24.50 O +ATOM 3809 CB LYS H 38 -22.403 -26.179 25.131 1.00 18.75 C +ATOM 3810 CG LYS H 38 -23.268 -26.407 23.898 1.00 19.44 C +ATOM 3811 CD LYS H 38 -24.679 -26.783 24.294 1.00 20.64 C +ATOM 3812 CE LYS H 38 -25.568 -26.920 23.070 1.00 22.83 C +ATOM 3813 NZ LYS H 38 -26.953 -27.328 23.469 1.00 20.46 N +ATOM 3814 H LYS H 38 -20.850 -25.071 26.896 1.00 21.84 H +ATOM 3815 HA LYS H 38 -20.433 -26.520 24.343 1.00 22.16 H +ATOM 3816 HB3 LYS H 38 -22.893 -25.458 25.786 1.00 18.75 H +ATOM 3817 HB2 LYS H 38 -22.393 -27.086 25.736 1.00 18.75 H +ATOM 3818 HG3 LYS H 38 -22.836 -27.205 23.294 1.00 19.44 H +ATOM 3819 HG2 LYS H 38 -23.290 -25.498 23.297 1.00 19.44 H +ATOM 3820 HD3 LYS H 38 -25.087 -26.018 24.955 1.00 20.64 H +ATOM 3821 HD2 LYS H 38 -24.664 -27.727 24.839 1.00 20.64 H +ATOM 3822 HE3 LYS H 38 -25.148 -27.669 22.398 1.00 22.83 H +ATOM 3823 HE2 LYS H 38 -25.608 -25.967 22.542 1.00 22.83 H +ATOM 3824 HZ1 LYS H 38 -27.411 -27.774 22.687 1.00 20.46 H +ATOM 3825 HZ2 LYS H 38 -26.904 -27.975 24.243 1.00 20.46 H +ATOM 3826 HZ3 LYS H 38 -27.479 -26.511 23.746 1.00 20.46 H +ATOM 3827 N GLN H 39 -20.648 -24.601 22.728 1.00 23.67 N +ATOM 3828 CA GLN H 39 -20.812 -23.498 21.779 1.00 22.50 C +ATOM 3829 C GLN H 39 -21.688 -23.886 20.596 1.00 25.23 C +ATOM 3830 O GLN H 39 -21.338 -24.769 19.823 1.00 21.49 O +ATOM 3831 CB GLN H 39 -19.463 -22.981 21.261 1.00 21.15 C +ATOM 3832 CG GLN H 39 -19.605 -21.701 20.409 1.00 23.31 C +ATOM 3833 CD GLN H 39 -18.304 -20.929 20.252 1.00 25.87 C +ATOM 3834 OE1 GLN H 39 -17.251 -21.520 20.039 1.00 24.33 O +ATOM 3835 NE2 GLN H 39 -18.380 -19.596 20.342 1.00 26.12 N +ATOM 3836 H GLN H 39 -20.308 -25.487 22.382 1.00 23.67 H +ATOM 3837 HA GLN H 39 -21.304 -22.678 22.303 1.00 22.50 H +ATOM 3838 HB3 GLN H 39 -18.980 -23.759 20.669 1.00 21.15 H +ATOM 3839 HB2 GLN H 39 -18.803 -22.783 22.105 1.00 21.15 H +ATOM 3840 HG3 GLN H 39 -20.359 -21.052 20.854 1.00 23.31 H +ATOM 3841 HG2 GLN H 39 -19.991 -21.963 19.424 1.00 23.31 H +ATOM 3842 HE22 GLN H 39 -17.546 -19.035 20.245 1.00 26.12 H +ATOM 3843 HE21 GLN H 39 -19.272 -19.151 20.507 1.00 26.12 H +ATOM 3844 N SER H 40 -22.822 -23.217 20.454 1.00 28.75 N +ATOM 3845 CA SER H 40 -23.620 -23.352 19.242 1.00 36.51 C +ATOM 3846 C SER H 40 -23.301 -22.150 18.352 1.00 40.68 C +ATOM 3847 O SER H 40 -22.141 -21.798 18.194 1.00 43.50 O +ATOM 3848 CB SER H 40 -25.108 -23.457 19.579 1.00 37.59 C +ATOM 3849 OG SER H 40 -25.458 -22.574 20.628 1.00 38.73 O +ATOM 3850 H SER H 40 -23.143 -22.605 21.190 1.00 28.75 H +ATOM 3851 HA SER H 40 -23.315 -24.261 18.723 1.00 36.51 H +ATOM 3852 HB3 SER H 40 -25.342 -24.480 19.873 1.00 37.59 H +ATOM 3853 HB2 SER H 40 -25.698 -23.221 18.694 1.00 37.59 H +ATOM 3854 HG SER H 40 -26.088 -23.003 21.211 1.00 38.73 H +ATOM 3855 N HIS H 41 -24.325 -21.542 17.761 1.00 51.66 N +ATOM 3856 CA HIS H 41 -24.194 -20.231 17.129 1.00 54.04 C +ATOM 3857 C HIS H 41 -25.268 -19.280 17.678 1.00 52.88 C +ATOM 3858 O HIS H 41 -25.048 -18.069 17.766 1.00 55.37 O +ATOM 3859 CB HIS H 41 -24.275 -20.345 15.602 1.00 54.76 C +ATOM 3860 CG HIS H 41 -23.897 -19.086 14.880 1.00 59.96 C +ATOM 3861 ND1 HIS H 41 -24.803 -18.081 14.606 1.00 62.25 N +ATOM 3862 CD2 HIS H 41 -22.710 -18.669 14.375 1.00 59.63 C +ATOM 3863 CE1 HIS H 41 -24.190 -17.100 13.966 1.00 61.46 C +ATOM 3864 NE2 HIS H 41 -22.920 -17.433 13.811 1.00 60.65 N +ATOM 3865 H HIS H 41 -25.232 -21.987 17.739 1.00 51.66 H +ATOM 3866 HA HIS H 41 -23.216 -19.825 17.388 1.00 54.04 H +ATOM 3867 HB3 HIS H 41 -25.285 -20.637 15.314 1.00 54.76 H +ATOM 3868 HB2 HIS H 41 -23.635 -21.161 15.266 1.00 54.76 H +ATOM 3869 HD1 HIS H 41 -25.766 -18.177 14.894 1.00 62.25 H +ATOM 3870 HD2 HIS H 41 -21.834 -19.294 14.468 1.00 59.63 H +ATOM 3871 HE1 HIS H 41 -24.742 -16.220 13.670 1.00 61.46 H +ATOM 3872 N ALA H 42 -26.406 -19.852 18.072 1.00 51.08 N +ATOM 3873 CA ALA H 42 -27.580 -19.093 18.528 1.00 53.73 C +ATOM 3874 C ALA H 42 -27.603 -18.803 20.038 1.00 53.46 C +ATOM 3875 O ALA H 42 -28.266 -17.858 20.485 1.00 51.69 O +ATOM 3876 CB ALA H 42 -28.877 -19.805 18.101 1.00 53.61 C +ATOM 3877 H ALA H 42 -26.494 -20.858 18.067 1.00 51.08 H +ATOM 3878 HA ALA H 42 -27.559 -18.131 18.017 1.00 53.73 H +ATOM 3879 HB1 ALA H 42 -29.737 -19.231 18.446 1.00 53.61 H +ATOM 3880 HB2 ALA H 42 -28.907 -19.886 17.014 1.00 53.61 H +ATOM 3881 HB3 ALA H 42 -28.906 -20.802 18.540 1.00 53.61 H +ATOM 3882 N GLU H 43 -26.894 -19.622 20.814 1.00 52.12 N +ATOM 3883 CA GLU H 43 -26.806 -19.445 22.272 1.00 53.03 C +ATOM 3884 C GLU H 43 -25.335 -19.361 22.714 1.00 47.57 C +ATOM 3885 O GLU H 43 -24.986 -19.772 23.829 1.00 46.69 O +ATOM 3886 CB GLU H 43 -27.536 -20.604 22.975 1.00 58.43 C +ATOM 3887 CG GLU H 43 -27.830 -20.397 24.467 1.00 65.50 C +ATOM 3888 CD GLU H 43 -28.877 -19.326 24.746 1.00 69.94 C +ATOM 3889 OE1 GLU H 43 -29.777 -19.119 23.903 1.00 72.85 O +ATOM 3890 OE2 GLU H 43 -28.802 -18.695 25.821 1.00 71.55 O +ATOM 3891 H GLU H 43 -26.393 -20.397 20.405 1.00 52.12 H +ATOM 3892 HA GLU H 43 -27.302 -18.511 22.538 1.00 53.03 H +ATOM 3893 HB3 GLU H 43 -26.963 -21.522 22.845 1.00 58.43 H +ATOM 3894 HB2 GLU H 43 -28.468 -20.813 22.450 1.00 58.43 H +ATOM 3895 HG3 GLU H 43 -26.906 -20.143 24.986 1.00 65.50 H +ATOM 3896 HG2 GLU H 43 -28.153 -21.341 24.906 1.00 65.50 H +ATOM 3897 N SER H 44 -24.508 -18.750 21.857 1.00 40.80 N +ATOM 3898 CA SER H 44 -23.065 -19.051 21.739 1.00 37.61 C +ATOM 3899 C SER H 44 -22.387 -19.875 22.872 1.00 36.04 C +ATOM 3900 O SER H 44 -22.470 -21.097 22.795 1.00 41.23 O +ATOM 3901 CB SER H 44 -22.237 -17.881 21.183 1.00 40.77 C +ATOM 3902 OG SER H 44 -21.425 -18.311 20.079 1.00 37.35 O +ATOM 3903 H SER H 44 -24.861 -18.034 21.238 1.00 40.80 H +ATOM 3904 HA SER H 44 -23.048 -19.755 20.907 1.00 37.61 H +ATOM 3905 HB3 SER H 44 -21.597 -17.483 21.970 1.00 40.77 H +ATOM 3906 HB2 SER H 44 -22.907 -17.087 20.853 1.00 40.77 H +ATOM 3907 HG SER H 44 -21.988 -18.651 19.380 1.00 37.35 H +ATOM 3908 N LEU H 45 -21.768 -19.276 23.904 1.00 31.43 N +ATOM 3909 CA LEU H 45 -21.083 -20.091 24.943 1.00 22.59 C +ATOM 3910 C LEU H 45 -21.930 -20.341 26.209 1.00 29.43 C +ATOM 3911 O LEU H 45 -22.508 -19.406 26.771 1.00 25.41 O +ATOM 3912 CB LEU H 45 -19.725 -19.491 25.347 1.00 23.02 C +ATOM 3913 CG LEU H 45 -18.652 -19.313 24.268 1.00 25.18 C +ATOM 3914 CD1 LEU H 45 -17.752 -18.172 24.662 1.00 24.80 C +ATOM 3915 CD2 LEU H 45 -17.839 -20.579 24.032 1.00 26.75 C +ATOM 3916 H LEU H 45 -21.767 -18.269 23.976 1.00 31.43 H +ATOM 3917 HA LEU H 45 -20.880 -21.066 24.499 1.00 22.59 H +ATOM 3918 HB3 LEU H 45 -19.309 -20.072 26.170 1.00 23.02 H +ATOM 3919 HB2 LEU H 45 -19.892 -18.536 25.845 1.00 23.02 H +ATOM 3920 HG LEU H 45 -19.149 -19.048 23.334 1.00 25.18 H +ATOM 3921 HD11 LEU H 45 -16.983 -18.035 23.901 1.00 24.80 H +ATOM 3922 HD12 LEU H 45 -18.340 -17.259 24.752 1.00 24.80 H +ATOM 3923 HD13 LEU H 45 -17.280 -18.395 25.619 1.00 24.80 H +ATOM 3924 HD21 LEU H 45 -17.094 -20.394 23.258 1.00 26.75 H +ATOM 3925 HD22 LEU H 45 -17.338 -20.867 24.956 1.00 26.75 H +ATOM 3926 HD23 LEU H 45 -18.502 -21.383 23.713 1.00 26.75 H +ATOM 3927 N GLU H 46 -21.983 -21.599 26.653 1.00 24.66 N +ATOM 3928 CA GLU H 46 -22.742 -21.991 27.844 1.00 25.99 C +ATOM 3929 C GLU H 46 -21.907 -22.938 28.691 1.00 23.40 C +ATOM 3930 O GLU H 46 -21.367 -23.921 28.190 1.00 23.36 O +ATOM 3931 CB GLU H 46 -24.029 -22.729 27.472 1.00 27.20 C +ATOM 3932 CG GLU H 46 -25.079 -21.916 26.751 1.00 29.52 C +ATOM 3933 CD GLU H 46 -26.330 -22.748 26.502 1.00 33.79 C +ATOM 3934 OE1 GLU H 46 -26.271 -23.682 25.673 1.00 35.70 O +ATOM 3935 OE2 GLU H 46 -27.359 -22.471 27.147 1.00 36.34 O +ATOM 3936 H GLU H 46 -21.486 -22.329 26.163 1.00 24.66 H +ATOM 3937 HA GLU H 46 -22.988 -21.103 28.427 1.00 25.99 H +ATOM 3938 HB3 GLU H 46 -24.466 -23.165 28.371 1.00 27.20 H +ATOM 3939 HB2 GLU H 46 -23.780 -23.606 26.874 1.00 27.20 H +ATOM 3940 HG3 GLU H 46 -24.678 -21.569 25.799 1.00 29.52 H +ATOM 3941 HG2 GLU H 46 -25.337 -21.043 27.351 1.00 29.52 H +ATOM 3942 N TRP H 47 -21.817 -22.642 29.978 1.00 21.55 N +ATOM 3943 CA TRP H 47 -21.042 -23.460 30.903 1.00 21.58 C +ATOM 3944 C TRP H 47 -21.866 -24.674 31.304 1.00 20.92 C +ATOM 3945 O TRP H 47 -23.015 -24.542 31.745 1.00 21.53 O +ATOM 3946 CB TRP H 47 -20.676 -22.618 32.125 1.00 22.42 C +ATOM 3947 CG TRP H 47 -19.859 -23.277 33.180 1.00 20.79 C +ATOM 3948 CD1 TRP H 47 -18.496 -23.383 33.218 1.00 21.31 C +ATOM 3949 CD2 TRP H 47 -20.344 -23.867 34.395 1.00 19.26 C +ATOM 3950 NE1 TRP H 47 -18.106 -24.026 34.373 1.00 19.27 N +ATOM 3951 CE2 TRP H 47 -19.218 -24.321 35.117 1.00 19.80 C +ATOM 3952 CE3 TRP H 47 -21.629 -24.071 34.935 1.00 19.42 C +ATOM 3953 CZ2 TRP H 47 -19.326 -24.980 36.360 1.00 19.38 C +ATOM 3954 CZ3 TRP H 47 -21.735 -24.707 36.187 1.00 21.05 C +ATOM 3955 CH2 TRP H 47 -20.587 -25.159 36.875 1.00 20.69 C +ATOM 3956 H TRP H 47 -22.293 -21.830 30.344 1.00 21.55 H +ATOM 3957 HA TRP H 47 -20.129 -23.793 30.410 1.00 21.58 H +ATOM 3958 HB3 TRP H 47 -21.587 -22.221 32.573 1.00 22.42 H +ATOM 3959 HB2 TRP H 47 -20.171 -21.710 31.796 1.00 22.42 H +ATOM 3960 HD1 TRP H 47 -17.901 -22.987 32.409 1.00 21.31 H +ATOM 3961 HE1 TRP H 47 -17.127 -24.203 34.546 1.00 19.27 H +ATOM 3962 HE3 TRP H 47 -22.502 -23.742 34.391 1.00 19.42 H +ATOM 3963 HZ2 TRP H 47 -18.437 -25.322 36.869 1.00 19.38 H +ATOM 3964 HZ3 TRP H 47 -22.706 -24.856 36.636 1.00 21.05 H +ATOM 3965 HH2 TRP H 47 -20.717 -25.655 37.826 1.00 20.69 H +ATOM 3966 N ILE H 48 -21.278 -25.856 31.124 1.00 19.77 N +ATOM 3967 CA ILE H 48 -21.951 -27.124 31.422 1.00 20.19 C +ATOM 3968 C ILE H 48 -21.694 -27.565 32.861 1.00 19.05 C +ATOM 3969 O ILE H 48 -22.622 -27.924 33.593 1.00 17.64 O +ATOM 3970 CB ILE H 48 -21.499 -28.233 30.442 1.00 18.79 C +ATOM 3971 CG1 ILE H 48 -21.943 -27.909 29.017 1.00 22.69 C +ATOM 3972 CG2 ILE H 48 -22.029 -29.624 30.879 1.00 19.93 C +ATOM 3973 CD1 ILE H 48 -21.297 -28.839 27.959 1.00 20.78 C +ATOM 3974 H ILE H 48 -20.333 -25.901 30.770 1.00 19.77 H +ATOM 3975 HA ILE H 48 -23.024 -26.977 31.298 1.00 20.19 H +ATOM 3976 HB ILE H 48 -20.410 -28.269 30.455 1.00 18.79 H +ATOM 3977 HG13 ILE H 48 -21.696 -26.873 28.787 1.00 22.69 H +ATOM 3978 HG12 ILE H 48 -23.028 -27.983 28.950 1.00 22.69 H +ATOM 3979 HG21 ILE H 48 -21.694 -30.380 30.169 1.00 19.93 H +ATOM 3980 HG22 ILE H 48 -21.648 -29.863 31.872 1.00 19.93 H +ATOM 3981 HG23 ILE H 48 -23.119 -29.607 30.903 1.00 19.93 H +ATOM 3982 HD11 ILE H 48 -21.650 -28.561 26.966 1.00 20.78 H +ATOM 3983 HD12 ILE H 48 -20.212 -28.738 28.000 1.00 20.78 H +ATOM 3984 HD13 ILE H 48 -21.574 -29.873 28.166 1.00 20.78 H +ATOM 3985 N GLY H 49 -20.426 -27.545 33.266 1.00 18.56 N +ATOM 3986 CA GLY H 49 -20.092 -27.967 34.618 1.00 20.16 C +ATOM 3987 C GLY H 49 -18.601 -28.004 34.820 1.00 19.97 C +ATOM 3988 O GLY H 49 -17.836 -27.668 33.916 1.00 21.94 O +ATOM 3989 H GLY H 49 -19.699 -27.238 32.636 1.00 18.56 H +ATOM 3990 HA3 GLY H 49 -20.508 -28.958 34.802 1.00 20.16 H +ATOM 3991 HA2 GLY H 49 -20.538 -27.277 35.334 1.00 20.16 H +ATOM 3992 N VAL H 50 -18.199 -28.423 36.010 1.00 20.68 N +ATOM 3993 CA VAL H 50 -16.791 -28.510 36.371 1.00 18.31 C +ATOM 3994 C VAL H 50 -16.558 -29.795 37.147 1.00 20.89 C +ATOM 3995 O VAL H 50 -17.423 -30.241 37.914 1.00 19.71 O +ATOM 3996 CB VAL H 50 -16.323 -27.241 37.186 1.00 17.33 C +ATOM 3997 CG1 VAL H 50 -17.137 -27.052 38.476 1.00 19.77 C +ATOM 3998 CG2 VAL H 50 -14.812 -27.288 37.496 1.00 17.94 C +ATOM 3999 H VAL H 50 -18.879 -28.696 36.705 1.00 20.68 H +ATOM 4000 HA VAL H 50 -16.207 -28.558 35.452 1.00 18.31 H +ATOM 4001 HB VAL H 50 -16.500 -26.367 36.558 1.00 17.33 H +ATOM 4002 HG11 VAL H 50 -16.781 -26.168 39.005 1.00 19.77 H +ATOM 4003 HG12 VAL H 50 -18.190 -26.926 38.226 1.00 19.77 H +ATOM 4004 HG13 VAL H 50 -17.018 -27.928 39.113 1.00 19.77 H +ATOM 4005 HG21 VAL H 50 -14.528 -26.398 38.058 1.00 17.94 H +ATOM 4006 HG22 VAL H 50 -14.589 -28.176 38.087 1.00 17.94 H +ATOM 4007 HG23 VAL H 50 -14.250 -27.323 36.563 1.00 17.94 H +ATOM 4008 N ILE H 51 -15.403 -30.405 36.908 1.00 19.14 N +ATOM 4009 CA ILE H 51 -14.932 -31.518 37.724 1.00 21.36 C +ATOM 4010 C ILE H 51 -13.581 -31.150 38.338 1.00 22.11 C +ATOM 4011 O ILE H 51 -12.730 -30.538 37.687 1.00 19.67 O +ATOM 4012 CB ILE H 51 -14.865 -32.867 36.925 1.00 21.45 C +ATOM 4013 CG1 ILE H 51 -14.425 -34.018 37.836 1.00 21.48 C +ATOM 4014 CG2 ILE H 51 -13.958 -32.737 35.684 1.00 22.62 C +ATOM 4015 CD1 ILE H 51 -14.840 -35.407 37.359 1.00 24.77 C +ATOM 4016 H ILE H 51 -14.821 -30.101 36.141 1.00 19.14 H +ATOM 4017 HA ILE H 51 -15.641 -31.652 38.541 1.00 21.36 H +ATOM 4018 HB ILE H 51 -15.872 -33.092 36.574 1.00 21.45 H +ATOM 4019 HG13 ILE H 51 -14.813 -33.851 38.841 1.00 21.48 H +ATOM 4020 HG12 ILE H 51 -13.342 -33.987 37.959 1.00 21.48 H +ATOM 4021 HG21 ILE H 51 -13.932 -33.688 35.151 1.00 22.62 H +ATOM 4022 HG22 ILE H 51 -14.351 -31.963 35.025 1.00 22.62 H +ATOM 4023 HG23 ILE H 51 -12.949 -32.469 35.997 1.00 22.62 H +ATOM 4024 HD11 ILE H 51 -14.485 -36.156 38.067 1.00 24.77 H +ATOM 4025 HD12 ILE H 51 -15.927 -35.459 37.291 1.00 24.77 H +ATOM 4026 HD13 ILE H 51 -14.405 -35.600 36.378 1.00 24.77 H +ATOM 4027 N ARG H 52 -13.394 -31.542 39.592 1.00 21.98 N +ATOM 4028 CA ARG H 52 -12.159 -31.275 40.325 1.00 22.47 C +ATOM 4029 C ARG H 52 -11.464 -32.601 40.583 1.00 21.86 C +ATOM 4030 O ARG H 52 -11.846 -33.334 41.499 1.00 22.60 O +ATOM 4031 CB ARG H 52 -12.470 -30.502 41.613 1.00 22.66 C +ATOM 4032 CG ARG H 52 -13.117 -29.150 41.283 1.00 24.24 C +ATOM 4033 CD ARG H 52 -13.426 -28.251 42.482 1.00 32.08 C +ATOM 4034 NE ARG H 52 -14.435 -27.249 42.108 1.00 39.47 N +ATOM 4035 CZ ARG H 52 -14.202 -26.131 41.418 1.00 43.48 C +ATOM 4036 NH1 ARG H 52 -12.976 -25.814 41.008 1.00 50.57 N +ATOM 4037 NH2 ARG H 52 -15.204 -25.312 41.137 1.00 43.07 N +ATOM 4038 H ARG H 52 -14.122 -32.046 40.077 1.00 21.98 H +ATOM 4039 HA ARG H 52 -11.511 -30.660 39.700 1.00 22.47 H +ATOM 4040 HB3 ARG H 52 -11.547 -30.337 42.169 1.00 22.66 H +ATOM 4041 HB2 ARG H 52 -13.149 -31.088 42.233 1.00 22.66 H +ATOM 4042 HG3 ARG H 52 -14.031 -29.318 40.714 1.00 24.24 H +ATOM 4043 HG2 ARG H 52 -12.482 -28.609 40.582 1.00 24.24 H +ATOM 4044 HD3 ARG H 52 -12.514 -27.746 42.802 1.00 32.08 H +ATOM 4045 HD2 ARG H 52 -13.805 -28.859 43.303 1.00 32.08 H +ATOM 4046 HE ARG H 52 -15.371 -27.464 42.420 1.00 39.47 H +ATOM 4047 HH12 ARG H 52 -12.822 -24.963 40.487 1.00 50.57 H +ATOM 4048 HH11 ARG H 52 -12.200 -26.425 41.218 1.00 50.57 H +ATOM 4049 HH22 ARG H 52 -15.032 -24.465 40.615 1.00 43.07 H +ATOM 4050 HH21 ARG H 52 -16.140 -25.535 41.445 1.00 43.07 H +ATOM 4051 N PRO H 53 -10.464 -32.936 39.740 1.00 23.48 N +ATOM 4052 CA PRO H 53 -9.785 -34.247 39.808 1.00 24.26 C +ATOM 4053 C PRO H 53 -9.205 -34.528 41.188 1.00 24.39 C +ATOM 4054 O PRO H 53 -9.184 -35.684 41.626 1.00 22.75 O +ATOM 4055 CB PRO H 53 -8.654 -34.109 38.782 1.00 22.43 C +ATOM 4056 CG PRO H 53 -9.166 -33.094 37.803 1.00 24.19 C +ATOM 4057 CD PRO H 53 -9.907 -32.096 38.661 1.00 22.85 C +ATOM 4058 HA PRO H 53 -10.468 -35.044 39.514 1.00 24.26 H +ATOM 4059 HB3 PRO H 53 -8.511 -35.062 38.272 1.00 22.43 H +ATOM 4060 HB2 PRO H 53 -7.765 -33.717 39.276 1.00 22.43 H +ATOM 4061 HG3 PRO H 53 -9.867 -33.573 37.120 1.00 24.19 H +ATOM 4062 HG2 PRO H 53 -8.322 -32.600 37.322 1.00 24.19 H +ATOM 4063 HD2 PRO H 53 -9.195 -31.389 39.087 1.00 22.85 H +ATOM 4064 HD3 PRO H 53 -10.724 -31.663 38.084 1.00 22.85 H +ATOM 4065 N TYR H 54 -8.759 -33.477 41.877 1.00 23.05 N +ATOM 4066 CA TYR H 54 -8.115 -33.636 43.187 1.00 22.47 C +ATOM 4067 C TYR H 54 -9.065 -34.101 44.285 1.00 26.49 C +ATOM 4068 O TYR H 54 -8.641 -34.740 45.260 1.00 25.16 O +ATOM 4069 CB TYR H 54 -7.409 -32.344 43.613 1.00 22.32 C +ATOM 4070 CG TYR H 54 -8.210 -31.071 43.435 1.00 21.82 C +ATOM 4071 CD1 TYR H 54 -9.009 -30.568 44.469 1.00 19.36 C +ATOM 4072 CD2 TYR H 54 -8.145 -30.351 42.238 1.00 18.74 C +ATOM 4073 CE1 TYR H 54 -9.740 -29.391 44.300 1.00 21.70 C +ATOM 4074 CE2 TYR H 54 -8.875 -29.171 42.055 1.00 22.90 C +ATOM 4075 CZ TYR H 54 -9.657 -28.692 43.095 1.00 24.81 C +ATOM 4076 OH TYR H 54 -10.350 -27.519 42.923 1.00 25.20 O +ATOM 4077 H TYR H 54 -8.861 -32.546 41.500 1.00 23.05 H +ATOM 4078 HA TYR H 54 -7.348 -34.402 43.078 1.00 22.47 H +ATOM 4079 HB3 TYR H 54 -6.466 -32.254 43.074 1.00 22.32 H +ATOM 4080 HB2 TYR H 54 -7.097 -32.431 44.654 1.00 22.32 H +ATOM 4081 HD1 TYR H 54 -9.065 -31.092 45.412 1.00 19.36 H +ATOM 4082 HD2 TYR H 54 -7.521 -30.703 41.429 1.00 18.74 H +ATOM 4083 HE1 TYR H 54 -10.366 -29.025 45.100 1.00 21.70 H +ATOM 4084 HE2 TYR H 54 -8.825 -28.646 41.113 1.00 22.90 H +ATOM 4085 HH TYR H 54 -10.808 -27.295 43.737 1.00 25.20 H +ATOM 4086 N SER H 55 -10.345 -33.781 44.134 1.00 25.11 N +ATOM 4087 CA SER H 55 -11.346 -34.136 45.147 1.00 28.42 C +ATOM 4088 C SER H 55 -12.418 -35.096 44.613 1.00 30.01 C +ATOM 4089 O SER H 55 -13.117 -35.760 45.393 1.00 30.35 O +ATOM 4090 CB SER H 55 -11.999 -32.871 45.712 1.00 26.92 C +ATOM 4091 OG SER H 55 -12.731 -32.200 44.706 1.00 26.68 O +ATOM 4092 H SER H 55 -10.647 -33.283 43.309 1.00 25.11 H +ATOM 4093 HA SER H 55 -10.828 -34.637 45.965 1.00 28.42 H +ATOM 4094 HB3 SER H 55 -11.227 -32.208 46.103 1.00 26.92 H +ATOM 4095 HB2 SER H 55 -12.668 -33.142 46.529 1.00 26.92 H +ATOM 4096 HG SER H 55 -12.740 -31.258 44.891 1.00 26.68 H +ATOM 4097 N GLY H 55A -12.535 -35.176 43.291 1.00 27.42 N +ATOM 4098 CA GLY H 55A -13.581 -35.976 42.641 1.00 30.56 C +ATOM 4099 C GLY H 55A -14.928 -35.268 42.571 1.00 27.60 C +ATOM 4100 O GLY H 55A -15.899 -35.825 42.069 1.00 29.81 O +ATOM 4101 H GLY H 55A -11.891 -34.676 42.696 1.00 27.42 H +ATOM 4102 HA3 GLY H 55A -13.696 -36.921 43.172 1.00 30.56 H +ATOM 4103 HA2 GLY H 55A -13.260 -36.242 41.634 1.00 30.56 H +ATOM 4104 N GLU H 56 -14.977 -34.039 43.076 1.00 23.50 N +ATOM 4105 CA GLU H 56 -16.195 -33.234 43.128 1.00 24.84 C +ATOM 4106 C GLU H 56 -16.643 -32.759 41.746 1.00 24.37 C +ATOM 4107 O GLU H 56 -15.823 -32.327 40.934 1.00 22.41 O +ATOM 4108 CB GLU H 56 -15.962 -32.021 44.033 1.00 31.13 C +ATOM 4109 CG GLU H 56 -17.225 -31.307 44.485 1.00 42.83 C +ATOM 4110 CD GLU H 56 -16.995 -29.843 44.828 1.00 50.27 C +ATOM 4111 OE1 GLU H 56 -15.879 -29.490 45.274 1.00 56.53 O +ATOM 4112 OE2 GLU H 56 -17.941 -29.039 44.663 1.00 52.31 O +ATOM 4113 H GLU H 56 -14.141 -33.614 43.451 1.00 23.50 H +ATOM 4114 HA GLU H 56 -16.991 -33.840 43.560 1.00 24.84 H +ATOM 4115 HB3 GLU H 56 -15.309 -31.312 43.524 1.00 31.13 H +ATOM 4116 HB2 GLU H 56 -15.389 -32.328 44.908 1.00 31.13 H +ATOM 4117 HG3 GLU H 56 -17.641 -31.821 45.352 1.00 42.83 H +ATOM 4118 HG2 GLU H 56 -17.982 -31.381 43.704 1.00 42.83 H +ATOM 4119 N THR H 57 -17.952 -32.818 41.502 1.00 23.03 N +ATOM 4120 CA THR H 57 -18.548 -32.258 40.289 1.00 25.45 C +ATOM 4121 C THR H 57 -19.632 -31.227 40.642 1.00 27.59 C +ATOM 4122 O THR H 57 -20.324 -31.367 41.654 1.00 25.63 O +ATOM 4123 CB THR H 57 -19.164 -33.367 39.394 1.00 26.00 C +ATOM 4124 OG1 THR H 57 -19.995 -34.225 40.189 1.00 26.50 O +ATOM 4125 CG2 THR H 57 -18.083 -34.209 38.754 1.00 25.11 C +ATOM 4126 H THR H 57 -18.570 -33.261 42.167 1.00 23.03 H +ATOM 4127 HA THR H 57 -17.765 -31.754 39.722 1.00 25.45 H +ATOM 4128 HB THR H 57 -19.768 -32.904 38.614 1.00 26.00 H +ATOM 4129 HG1 THR H 57 -20.700 -33.709 40.587 1.00 26.50 H +ATOM 4130 HG21 THR H 57 -18.541 -34.978 38.132 1.00 25.11 H +ATOM 4131 HG22 THR H 57 -17.446 -33.576 38.137 1.00 25.11 H +ATOM 4132 HG23 THR H 57 -17.482 -34.681 39.531 1.00 25.11 H +ATOM 4133 N ASN H 58 -19.750 -30.193 39.812 1.00 26.25 N +ATOM 4134 CA ASN H 58 -20.849 -29.228 39.870 1.00 26.35 C +ATOM 4135 C ASN H 58 -21.393 -29.034 38.462 1.00 24.01 C +ATOM 4136 O ASN H 58 -20.629 -28.726 37.543 1.00 19.45 O +ATOM 4137 CB ASN H 58 -20.380 -27.878 40.423 1.00 31.17 C +ATOM 4138 CG ASN H 58 -19.991 -27.942 41.883 1.00 41.93 C +ATOM 4139 OD1 ASN H 58 -20.814 -28.250 42.751 1.00 47.96 O +ATOM 4140 ND2 ASN H 58 -18.735 -27.633 42.168 1.00 44.51 N +ATOM 4141 H ASN H 58 -19.058 -30.041 39.093 1.00 26.25 H +ATOM 4142 HA ASN H 58 -21.639 -29.622 40.509 1.00 26.35 H +ATOM 4143 HB3 ASN H 58 -21.170 -27.138 40.291 1.00 31.17 H +ATOM 4144 HB2 ASN H 58 -19.532 -27.522 39.838 1.00 31.17 H +ATOM 4145 HD22 ASN H 58 -18.414 -27.657 43.125 1.00 44.51 H +ATOM 4146 HD21 ASN H 58 -18.098 -27.373 41.428 1.00 44.51 H +ATOM 4147 N TYR H 59 -22.699 -29.232 38.297 1.00 19.41 N +ATOM 4148 CA TYR H 59 -23.373 -29.107 37.000 1.00 21.19 C +ATOM 4149 C TYR H 59 -24.267 -27.878 36.919 1.00 22.32 C +ATOM 4150 O TYR H 59 -24.961 -27.541 37.881 1.00 22.43 O +ATOM 4151 CB TYR H 59 -24.258 -30.331 36.716 1.00 23.44 C +ATOM 4152 CG TYR H 59 -23.515 -31.639 36.599 1.00 23.53 C +ATOM 4153 CD1 TYR H 59 -23.188 -32.371 37.731 1.00 24.37 C +ATOM 4154 CD2 TYR H 59 -23.169 -32.158 35.353 1.00 24.81 C +ATOM 4155 CE1 TYR H 59 -22.511 -33.577 37.633 1.00 25.11 C +ATOM 4156 CE2 TYR H 59 -22.491 -33.376 35.245 1.00 24.43 C +ATOM 4157 CZ TYR H 59 -22.163 -34.074 36.395 1.00 24.63 C +ATOM 4158 OH TYR H 59 -21.491 -35.283 36.329 1.00 25.63 O +ATOM 4159 H TYR H 59 -23.276 -29.481 39.088 1.00 19.41 H +ATOM 4160 HA TYR H 59 -22.615 -29.038 36.220 1.00 21.19 H +ATOM 4161 HB3 TYR H 59 -24.830 -30.159 35.805 1.00 23.44 H +ATOM 4162 HB2 TYR H 59 -25.017 -30.416 37.494 1.00 23.44 H +ATOM 4163 HD1 TYR H 59 -23.461 -32.004 38.709 1.00 24.37 H +ATOM 4164 HD2 TYR H 59 -23.424 -31.618 34.453 1.00 24.81 H +ATOM 4165 HE1 TYR H 59 -22.256 -34.127 38.527 1.00 25.11 H +ATOM 4166 HE2 TYR H 59 -22.228 -33.763 34.272 1.00 24.43 H +ATOM 4167 HH TYR H 59 -21.356 -35.623 37.216 1.00 25.63 H +ATOM 4168 N ASN H 60 -24.272 -27.231 35.752 1.00 23.05 N +ATOM 4169 CA ASN H 60 -25.318 -26.269 35.393 1.00 19.64 C +ATOM 4170 C ASN H 60 -26.639 -27.027 35.456 1.00 24.39 C +ATOM 4171 O ASN H 60 -26.752 -28.110 34.866 1.00 22.78 O +ATOM 4172 CB ASN H 60 -25.077 -25.754 33.962 1.00 20.84 C +ATOM 4173 CG ASN H 60 -25.957 -24.564 33.584 1.00 22.16 C +ATOM 4174 OD1 ASN H 60 -27.087 -24.413 34.064 1.00 24.02 O +ATOM 4175 ND2 ASN H 60 -25.437 -23.707 32.705 1.00 19.32 N +ATOM 4176 H ASN H 60 -23.537 -27.397 35.079 1.00 23.05 H +ATOM 4177 HA ASN H 60 -25.325 -25.438 36.098 1.00 19.64 H +ATOM 4178 HB3 ASN H 60 -25.242 -26.565 33.253 1.00 20.84 H +ATOM 4179 HB2 ASN H 60 -24.028 -25.479 33.848 1.00 20.84 H +ATOM 4180 HD22 ASN H 60 -25.968 -22.899 32.413 1.00 19.32 H +ATOM 4181 HD21 ASN H 60 -24.512 -23.866 32.331 1.00 19.32 H +ATOM 4182 N GLN H 61 -27.622 -26.492 36.184 1.00 24.25 N +ATOM 4183 CA GLN H 61 -28.944 -27.127 36.250 1.00 29.89 C +ATOM 4184 C GLN H 61 -29.501 -27.424 34.848 1.00 27.03 C +ATOM 4185 O GLN H 61 -30.145 -28.453 34.651 1.00 27.38 O +ATOM 4186 CB GLN H 61 -29.933 -26.296 37.088 1.00 32.77 C +ATOM 4187 CG GLN H 61 -31.330 -26.930 37.223 1.00 40.94 C +ATOM 4188 CD GLN H 61 -32.182 -26.312 38.332 1.00 44.92 C +ATOM 4189 OE1 GLN H 61 -31.661 -25.698 39.271 1.00 53.17 O +ATOM 4190 NE2 GLN H 61 -33.500 -26.489 38.232 1.00 48.68 N +ATOM 4191 H GLN H 61 -27.462 -25.638 36.699 1.00 24.25 H +ATOM 4192 HA GLN H 61 -28.817 -28.084 36.756 1.00 29.89 H +ATOM 4193 HB3 GLN H 61 -30.028 -25.301 36.653 1.00 32.77 H +ATOM 4194 HB2 GLN H 61 -29.514 -26.129 38.081 1.00 32.77 H +ATOM 4195 HG3 GLN H 61 -31.226 -28.000 37.401 1.00 40.94 H +ATOM 4196 HG2 GLN H 61 -31.858 -26.847 36.273 1.00 40.94 H +ATOM 4197 HE22 GLN H 61 -34.116 -26.104 38.934 1.00 48.68 H +ATOM 4198 HE21 GLN H 61 -33.882 -27.008 37.454 1.00 48.68 H +ATOM 4199 N LYS H 62 -29.233 -26.544 33.878 1.00 27.34 N +ATOM 4200 CA LYS H 62 -29.700 -26.746 32.487 1.00 29.52 C +ATOM 4201 C LYS H 62 -29.198 -28.074 31.872 1.00 28.03 C +ATOM 4202 O LYS H 62 -29.851 -28.639 30.990 1.00 29.83 O +ATOM 4203 CB LYS H 62 -29.325 -25.547 31.592 1.00 29.16 C +ATOM 4204 CG LYS H 62 -29.781 -25.674 30.131 1.00 31.98 C +ATOM 4205 CD LYS H 62 -29.139 -24.655 29.190 1.00 34.27 C +ATOM 4206 CE LYS H 62 -29.557 -24.916 27.741 1.00 32.48 C +ATOM 4207 NZ LYS H 62 -29.533 -23.681 26.895 1.00 32.71 N +ATOM 4208 H LYS H 62 -28.698 -25.713 34.084 1.00 27.34 H +ATOM 4209 HA LYS H 62 -30.788 -26.797 32.517 1.00 29.52 H +ATOM 4210 HB3 LYS H 62 -28.246 -25.398 31.622 1.00 29.16 H +ATOM 4211 HB2 LYS H 62 -29.737 -24.634 32.021 1.00 29.16 H +ATOM 4212 HG3 LYS H 62 -30.866 -25.579 30.081 1.00 31.98 H +ATOM 4213 HG2 LYS H 62 -29.569 -26.681 29.772 1.00 31.98 H +ATOM 4214 HD3 LYS H 62 -28.054 -24.719 29.272 1.00 34.27 H +ATOM 4215 HD2 LYS H 62 -29.445 -23.650 29.480 1.00 34.27 H +ATOM 4216 HE3 LYS H 62 -30.558 -25.347 27.725 1.00 32.48 H +ATOM 4217 HE2 LYS H 62 -28.899 -25.667 27.304 1.00 32.48 H +ATOM 4218 HZ1 LYS H 62 -28.598 -23.300 26.881 1.00 32.71 H +ATOM 4219 HZ2 LYS H 62 -29.816 -23.912 25.953 1.00 32.71 H +ATOM 4220 HZ3 LYS H 62 -30.169 -22.997 27.279 1.00 32.71 H +ATOM 4221 N PHE H 63 -28.057 -28.565 32.363 1.00 24.77 N +ATOM 4222 CA PHE H 63 -27.409 -29.781 31.847 1.00 25.18 C +ATOM 4223 C PHE H 63 -27.432 -30.969 32.828 1.00 27.65 C +ATOM 4224 O PHE H 63 -26.918 -32.043 32.518 1.00 29.98 O +ATOM 4225 CB PHE H 63 -25.963 -29.461 31.427 1.00 21.83 C +ATOM 4226 CG PHE H 63 -25.883 -28.506 30.274 1.00 25.28 C +ATOM 4227 CD1 PHE H 63 -26.013 -28.970 28.966 1.00 26.65 C +ATOM 4228 CD2 PHE H 63 -25.749 -27.139 30.489 1.00 23.14 C +ATOM 4229 CE1 PHE H 63 -25.992 -28.095 27.896 1.00 24.62 C +ATOM 4230 CE2 PHE H 63 -25.707 -26.248 29.411 1.00 25.03 C +ATOM 4231 CZ PHE H 63 -25.823 -26.730 28.118 1.00 27.25 C +ATOM 4232 H PHE H 63 -27.594 -28.097 33.129 1.00 24.77 H +ATOM 4233 HA PHE H 63 -27.950 -30.086 30.951 1.00 25.18 H +ATOM 4234 HB3 PHE H 63 -25.448 -30.386 31.167 1.00 21.83 H +ATOM 4235 HB2 PHE H 63 -25.422 -29.047 32.278 1.00 21.83 H +ATOM 4236 HD1 PHE H 63 -26.132 -30.027 28.777 1.00 26.65 H +ATOM 4237 HD2 PHE H 63 -25.676 -26.755 31.496 1.00 23.14 H +ATOM 4238 HE1 PHE H 63 -26.107 -28.470 26.890 1.00 24.62 H +ATOM 4239 HE2 PHE H 63 -25.585 -25.190 29.589 1.00 25.03 H +ATOM 4240 HZ PHE H 63 -25.782 -26.048 27.282 1.00 27.25 H +ATOM 4241 N LYS H 64 -28.040 -30.777 33.995 1.00 29.38 N +ATOM 4242 CA LYS H 64 -28.037 -31.797 35.050 1.00 32.90 C +ATOM 4243 C LYS H 64 -28.569 -33.162 34.586 1.00 34.24 C +ATOM 4244 O LYS H 64 -27.997 -34.199 34.932 1.00 34.45 O +ATOM 4245 CB LYS H 64 -28.811 -31.318 36.281 1.00 37.03 C +ATOM 4246 CG LYS H 64 -28.350 -31.993 37.559 1.00 42.90 C +ATOM 4247 CD LYS H 64 -29.408 -31.934 38.645 1.00 48.70 C +ATOM 4248 CE LYS H 64 -28.884 -32.538 39.939 1.00 49.90 C +ATOM 4249 NZ LYS H 64 -29.888 -32.452 41.036 1.00 52.84 N +ATOM 4250 H LYS H 64 -28.523 -29.908 34.176 1.00 29.38 H +ATOM 4251 HA LYS H 64 -27.001 -31.942 35.356 1.00 32.90 H +ATOM 4252 HB3 LYS H 64 -29.875 -31.506 36.136 1.00 37.03 H +ATOM 4253 HB2 LYS H 64 -28.700 -30.238 36.381 1.00 37.03 H +ATOM 4254 HG3 LYS H 64 -27.438 -31.512 37.914 1.00 42.90 H +ATOM 4255 HG2 LYS H 64 -28.102 -33.034 37.350 1.00 42.90 H +ATOM 4256 HD3 LYS H 64 -30.292 -32.482 38.320 1.00 48.70 H +ATOM 4257 HD2 LYS H 64 -29.693 -30.896 38.818 1.00 48.70 H +ATOM 4258 HE3 LYS H 64 -27.974 -32.019 40.239 1.00 49.90 H +ATOM 4259 HE2 LYS H 64 -28.619 -33.582 39.771 1.00 49.90 H +ATOM 4260 HZ1 LYS H 64 -30.324 -31.541 41.023 1.00 52.84 H +ATOM 4261 HZ2 LYS H 64 -30.592 -33.164 40.905 1.00 52.84 H +ATOM 4262 HZ3 LYS H 64 -29.429 -32.592 41.925 1.00 52.84 H +ATOM 4263 N ASP H 65 -29.645 -33.158 33.799 1.00 31.65 N +ATOM 4264 CA ASP H 65 -30.240 -34.404 33.295 1.00 36.01 C +ATOM 4265 C ASP H 65 -29.477 -34.997 32.101 1.00 33.60 C +ATOM 4266 O ASP H 65 -29.602 -36.182 31.796 1.00 35.92 O +ATOM 4267 CB ASP H 65 -31.705 -34.173 32.907 1.00 40.88 C +ATOM 4268 CG ASP H 65 -32.582 -33.791 34.098 1.00 46.39 C +ATOM 4269 OD1 ASP H 65 -32.239 -34.136 35.254 1.00 45.22 O +ATOM 4270 OD2 ASP H 65 -33.628 -33.144 33.865 1.00 49.55 O +ATOM 4271 H ASP H 65 -30.073 -32.283 33.534 1.00 31.65 H +ATOM 4272 HA ASP H 65 -30.219 -35.136 34.103 1.00 36.01 H +ATOM 4273 HB3 ASP H 65 -32.102 -35.074 32.439 1.00 40.88 H +ATOM 4274 HB2 ASP H 65 -31.760 -33.390 32.151 1.00 40.88 H +ATOM 4275 N LYS H 66 -28.678 -34.160 31.454 1.00 28.14 N +ATOM 4276 CA LYS H 66 -28.049 -34.470 30.177 1.00 29.82 C +ATOM 4277 C LYS H 66 -26.600 -34.970 30.337 1.00 31.19 C +ATOM 4278 O LYS H 66 -26.207 -35.949 29.699 1.00 31.70 O +ATOM 4279 CB LYS H 66 -28.115 -33.207 29.297 1.00 31.32 C +ATOM 4280 CG LYS H 66 -27.356 -33.231 27.957 1.00 33.31 C +ATOM 4281 CD LYS H 66 -28.059 -34.068 26.894 1.00 31.93 C +ATOM 4282 CE LYS H 66 -29.463 -33.570 26.609 1.00 32.24 C +ATOM 4283 NZ LYS H 66 -30.165 -34.484 25.675 1.00 29.98 N +ATOM 4284 H LYS H 66 -28.477 -33.251 31.844 1.00 28.14 H +ATOM 4285 HA LYS H 66 -28.629 -35.255 29.692 1.00 29.82 H +ATOM 4286 HB3 LYS H 66 -27.785 -32.347 29.880 1.00 31.32 H +ATOM 4287 HB2 LYS H 66 -29.159 -32.954 29.112 1.00 31.32 H +ATOM 4288 HG3 LYS H 66 -26.350 -33.620 28.117 1.00 33.31 H +ATOM 4289 HG2 LYS H 66 -27.233 -32.211 27.592 1.00 33.31 H +ATOM 4290 HD3 LYS H 66 -28.102 -35.107 27.221 1.00 31.93 H +ATOM 4291 HD2 LYS H 66 -27.475 -34.051 25.974 1.00 31.93 H +ATOM 4292 HE3 LYS H 66 -29.413 -32.573 26.172 1.00 32.24 H +ATOM 4293 HE2 LYS H 66 -30.022 -33.506 27.543 1.00 32.24 H +ATOM 4294 HZ1 LYS H 66 -29.915 -34.252 24.724 1.00 29.98 H +ATOM 4295 HZ2 LYS H 66 -29.896 -35.438 25.870 1.00 29.98 H +ATOM 4296 HZ3 LYS H 66 -31.163 -34.386 25.794 1.00 29.98 H +ATOM 4297 N ALA H 67 -25.829 -34.312 31.206 1.00 23.17 N +ATOM 4298 CA ALA H 67 -24.369 -34.481 31.249 1.00 23.00 C +ATOM 4299 C ALA H 67 -23.873 -35.301 32.432 1.00 20.26 C +ATOM 4300 O ALA H 67 -24.458 -35.258 33.511 1.00 24.86 O +ATOM 4301 CB ALA H 67 -23.676 -33.105 31.233 1.00 20.26 C +ATOM 4302 H ALA H 67 -26.245 -33.671 31.866 1.00 23.17 H +ATOM 4303 HA ALA H 67 -24.074 -35.006 30.341 1.00 23.00 H +ATOM 4304 HB1 ALA H 67 -22.595 -33.242 31.265 1.00 20.26 H +ATOM 4305 HB2 ALA H 67 -23.947 -32.572 30.322 1.00 20.26 H +ATOM 4306 HB3 ALA H 67 -23.995 -32.527 32.101 1.00 20.26 H +ATOM 4307 N THR H 68 -22.787 -36.044 32.212 1.00 21.96 N +ATOM 4308 CA THR H 68 -22.032 -36.700 33.293 1.00 20.63 C +ATOM 4309 C THR H 68 -20.542 -36.468 33.092 1.00 20.35 C +ATOM 4310 O THR H 68 -19.996 -36.759 32.028 1.00 18.44 O +ATOM 4311 CB THR H 68 -22.294 -38.213 33.352 1.00 22.96 C +ATOM 4312 OG1 THR H 68 -23.702 -38.451 33.487 1.00 21.26 O +ATOM 4313 CG2 THR H 68 -21.531 -38.860 34.532 1.00 23.34 C +ATOM 4314 H THR H 68 -22.448 -36.177 31.270 1.00 21.96 H +ATOM 4315 HA THR H 68 -22.329 -36.257 34.244 1.00 20.63 H +ATOM 4316 HB THR H 68 -21.950 -38.665 32.422 1.00 22.96 H +ATOM 4317 HG1 THR H 68 -24.164 -38.076 32.734 1.00 21.26 H +ATOM 4318 HG21 THR H 68 -21.733 -39.931 34.552 1.00 23.34 H +ATOM 4319 HG22 THR H 68 -20.461 -38.695 34.408 1.00 23.34 H +ATOM 4320 HG23 THR H 68 -21.861 -38.411 35.469 1.00 23.34 H +ATOM 4321 N MET H 69 -19.899 -35.926 34.120 1.00 18.67 N +ATOM 4322 CA MET H 69 -18.467 -35.657 34.082 1.00 21.21 C +ATOM 4323 C MET H 69 -17.716 -36.683 34.918 1.00 18.57 C +ATOM 4324 O MET H 69 -18.094 -36.964 36.069 1.00 19.54 O +ATOM 4325 CB MET H 69 -18.171 -34.246 34.597 1.00 20.99 C +ATOM 4326 CG MET H 69 -18.633 -33.112 33.679 1.00 20.25 C +ATOM 4327 SD MET H 69 -18.430 -31.479 34.438 1.00 22.40 S +ATOM 4328 CE MET H 69 -19.416 -31.695 35.918 1.00 18.82 C +ATOM 4329 H MET H 69 -20.403 -35.687 34.962 1.00 18.67 H +ATOM 4330 HA MET H 69 -18.125 -35.731 33.050 1.00 21.21 H +ATOM 4331 HB3 MET H 69 -17.101 -34.147 34.782 1.00 20.99 H +ATOM 4332 HB2 MET H 69 -18.622 -34.119 35.581 1.00 20.99 H +ATOM 4333 HG3 MET H 69 -19.680 -33.262 33.417 1.00 20.25 H +ATOM 4334 HG2 MET H 69 -18.072 -33.150 32.745 1.00 20.25 H +ATOM 4335 HE1 MET H 69 -19.398 -30.776 36.504 1.00 18.82 H +ATOM 4336 HE2 MET H 69 -20.444 -31.928 35.640 1.00 18.82 H +ATOM 4337 HE3 MET H 69 -19.007 -32.512 36.512 1.00 18.82 H +ATOM 4338 N THR H 70 -16.658 -37.250 34.336 1.00 22.08 N +ATOM 4339 CA THR H 70 -15.763 -38.165 35.050 1.00 20.78 C +ATOM 4340 C THR H 70 -14.294 -37.840 34.730 1.00 20.74 C +ATOM 4341 O THR H 70 -14.013 -37.077 33.808 1.00 22.20 O +ATOM 4342 CB THR H 70 -16.057 -39.651 34.703 1.00 22.43 C +ATOM 4343 OG1 THR H 70 -15.915 -39.861 33.293 1.00 26.16 O +ATOM 4344 CG2 THR H 70 -17.471 -40.058 35.153 1.00 22.34 C +ATOM 4345 H THR H 70 -16.449 -37.054 33.368 1.00 22.08 H +ATOM 4346 HA THR H 70 -15.918 -38.028 36.120 1.00 20.78 H +ATOM 4347 HB THR H 70 -15.333 -40.279 35.222 1.00 22.43 H +ATOM 4348 HG1 THR H 70 -15.019 -39.645 33.026 1.00 26.16 H +ATOM 4349 HG21 THR H 70 -17.648 -41.103 34.897 1.00 22.34 H +ATOM 4350 HG22 THR H 70 -17.561 -39.929 36.232 1.00 22.34 H +ATOM 4351 HG23 THR H 70 -18.207 -39.431 34.650 1.00 22.34 H +ATOM 4352 N VAL H 71 -13.362 -38.399 35.500 1.00 24.74 N +ATOM 4353 CA VAL H 71 -11.929 -38.322 35.165 1.00 23.28 C +ATOM 4354 C VAL H 71 -11.256 -39.691 35.313 1.00 23.40 C +ATOM 4355 O VAL H 71 -11.698 -40.539 36.096 1.00 24.51 O +ATOM 4356 CB VAL H 71 -11.125 -37.283 36.031 1.00 25.17 C +ATOM 4357 CG1 VAL H 71 -11.440 -35.863 35.640 1.00 29.67 C +ATOM 4358 CG2 VAL H 71 -11.351 -37.505 37.552 1.00 26.83 C +ATOM 4359 H VAL H 71 -13.630 -38.892 36.340 1.00 24.74 H +ATOM 4360 HA VAL H 71 -11.846 -38.021 34.121 1.00 23.28 H +ATOM 4361 HB VAL H 71 -10.066 -37.447 35.833 1.00 25.17 H +ATOM 4362 HG11 VAL H 71 -10.864 -35.178 36.262 1.00 29.67 H +ATOM 4363 HG12 VAL H 71 -11.180 -35.708 34.593 1.00 29.67 H +ATOM 4364 HG13 VAL H 71 -12.504 -35.674 35.782 1.00 29.67 H +ATOM 4365 HG21 VAL H 71 -10.779 -36.768 38.116 1.00 26.83 H +ATOM 4366 HG22 VAL H 71 -12.411 -37.396 37.782 1.00 26.83 H +ATOM 4367 HG23 VAL H 71 -11.022 -38.507 37.826 1.00 26.83 H +ATOM 4368 N ASP H 72 -10.183 -39.889 34.557 1.00 23.38 N +ATOM 4369 CA ASP H 72 -9.274 -40.997 34.785 1.00 25.52 C +ATOM 4370 C ASP H 72 -7.912 -40.390 35.087 1.00 27.90 C +ATOM 4371 O ASP H 72 -7.190 -39.962 34.182 1.00 27.35 O +ATOM 4372 CB ASP H 72 -9.212 -41.937 33.577 1.00 27.43 C +ATOM 4373 CG ASP H 72 -8.203 -43.076 33.769 1.00 32.97 C +ATOM 4374 OD1 ASP H 72 -7.929 -43.453 34.930 1.00 31.07 O +ATOM 4375 OD2 ASP H 72 -7.685 -43.588 32.758 1.00 34.55 O +ATOM 4376 H ASP H 72 -9.978 -39.258 33.795 1.00 23.38 H +ATOM 4377 HA ASP H 72 -9.612 -41.560 35.655 1.00 25.52 H +ATOM 4378 HB3 ASP H 72 -8.949 -41.366 32.687 1.00 27.43 H +ATOM 4379 HB2 ASP H 72 -10.201 -42.356 33.393 1.00 27.43 H +ATOM 4380 N ILE H 73 -7.569 -40.341 36.370 1.00 30.03 N +ATOM 4381 CA ILE H 73 -6.346 -39.672 36.803 1.00 33.10 C +ATOM 4382 C ILE H 73 -5.089 -40.324 36.218 1.00 33.17 C +ATOM 4383 O ILE H 73 -4.192 -39.619 35.765 1.00 35.23 O +ATOM 4384 CB ILE H 73 -6.280 -39.505 38.349 1.00 35.26 C +ATOM 4385 CG1 ILE H 73 -7.408 -38.564 38.814 1.00 33.53 C +ATOM 4386 CG2 ILE H 73 -4.924 -38.919 38.780 1.00 33.90 C +ATOM 4387 CD1 ILE H 73 -7.731 -38.629 40.306 1.00 34.98 C +ATOM 4388 H ILE H 73 -8.159 -40.772 37.067 1.00 30.03 H +ATOM 4389 HA ILE H 73 -6.387 -38.664 36.389 1.00 33.10 H +ATOM 4390 HB ILE H 73 -6.413 -40.480 38.819 1.00 35.26 H +ATOM 4391 HG13 ILE H 73 -8.311 -38.773 38.240 1.00 33.53 H +ATOM 4392 HG12 ILE H 73 -7.156 -37.538 38.544 1.00 33.53 H +ATOM 4393 HG21 ILE H 73 -4.902 -38.812 39.864 1.00 33.90 H +ATOM 4394 HG22 ILE H 73 -4.122 -39.587 38.465 1.00 33.90 H +ATOM 4395 HG23 ILE H 73 -4.786 -37.942 38.316 1.00 33.90 H +ATOM 4396 HD11 ILE H 73 -8.537 -37.931 40.535 1.00 34.98 H +ATOM 4397 HD12 ILE H 73 -8.042 -39.641 40.567 1.00 34.98 H +ATOM 4398 HD13 ILE H 73 -6.845 -38.362 40.882 1.00 34.98 H +ATOM 4399 N SER H 74 -5.056 -41.655 36.173 1.00 34.16 N +ATOM 4400 CA SER H 74 -3.870 -42.382 35.696 1.00 35.04 C +ATOM 4401 C SER H 74 -3.492 -42.038 34.250 1.00 35.16 C +ATOM 4402 O SER H 74 -2.317 -42.111 33.883 1.00 32.99 O +ATOM 4403 CB SER H 74 -4.018 -43.897 35.897 1.00 33.48 C +ATOM 4404 OG SER H 74 -5.051 -44.435 35.090 1.00 33.38 O +ATOM 4405 H SER H 74 -5.859 -42.190 36.471 1.00 34.16 H +ATOM 4406 HA SER H 74 -3.036 -42.064 36.321 1.00 35.04 H +ATOM 4407 HB3 SER H 74 -4.232 -44.105 36.946 1.00 33.48 H +ATOM 4408 HB2 SER H 74 -3.076 -44.389 35.655 1.00 33.48 H +ATOM 4409 HG SER H 74 -5.860 -43.938 35.231 1.00 33.38 H +ATOM 4410 N SER H 75 -4.482 -41.641 33.446 1.00 32.30 N +ATOM 4411 CA SER H 75 -4.239 -41.280 32.048 1.00 31.98 C +ATOM 4412 C SER H 75 -4.421 -39.780 31.777 1.00 30.64 C +ATOM 4413 O SER H 75 -4.385 -39.346 30.623 1.00 30.14 O +ATOM 4414 CB SER H 75 -5.133 -42.102 31.122 1.00 31.80 C +ATOM 4415 OG SER H 75 -6.477 -41.677 31.229 1.00 33.94 O +ATOM 4416 H SER H 75 -5.427 -41.584 33.799 1.00 32.30 H +ATOM 4417 HA SER H 75 -3.204 -41.533 31.817 1.00 31.98 H +ATOM 4418 HB3 SER H 75 -5.063 -43.156 31.391 1.00 31.80 H +ATOM 4419 HB2 SER H 75 -4.796 -41.983 30.092 1.00 31.80 H +ATOM 4420 HG SER H 75 -6.971 -42.307 31.759 1.00 33.94 H +ATOM 4421 N SER H 76 -4.602 -39.001 32.844 1.00 25.95 N +ATOM 4422 CA SER H 76 -4.755 -37.540 32.757 1.00 26.16 C +ATOM 4423 C SER H 76 -5.865 -37.112 31.777 1.00 25.55 C +ATOM 4424 O SER H 76 -5.675 -36.183 30.986 1.00 22.54 O +ATOM 4425 CB SER H 76 -3.424 -36.867 32.367 1.00 27.43 C +ATOM 4426 OG SER H 76 -2.347 -37.315 33.175 1.00 26.73 O +ATOM 4427 H SER H 76 -4.639 -39.409 33.767 1.00 25.95 H +ATOM 4428 HA SER H 76 -5.031 -37.177 33.747 1.00 26.16 H +ATOM 4429 HB3 SER H 76 -3.523 -35.786 32.462 1.00 27.43 H +ATOM 4430 HB2 SER H 76 -3.204 -37.078 31.320 1.00 27.43 H +ATOM 4431 HG SER H 76 -2.244 -38.264 33.074 1.00 26.73 H +ATOM 4432 N THR H 77 -7.009 -37.796 31.840 1.00 24.50 N +ATOM 4433 CA THR H 77 -8.102 -37.599 30.884 1.00 21.58 C +ATOM 4434 C THR H 77 -9.427 -37.372 31.595 1.00 24.91 C +ATOM 4435 O THR H 77 -9.807 -38.144 32.484 1.00 28.19 O +ATOM 4436 CB THR H 77 -8.253 -38.813 29.917 1.00 26.14 C +ATOM 4437 OG1 THR H 77 -7.007 -39.049 29.245 1.00 25.01 O +ATOM 4438 CG2 THR H 77 -9.356 -38.541 28.870 1.00 23.53 C +ATOM 4439 H THR H 77 -7.148 -38.482 32.568 1.00 24.50 H +ATOM 4440 HA THR H 77 -7.879 -36.714 30.288 1.00 21.58 H +ATOM 4441 HB THR H 77 -8.520 -39.698 30.495 1.00 26.14 H +ATOM 4442 HG1 THR H 77 -6.300 -39.109 29.892 1.00 25.01 H +ATOM 4443 HG21 THR H 77 -9.446 -39.400 28.205 1.00 23.53 H +ATOM 4444 HG22 THR H 77 -10.306 -38.374 29.377 1.00 23.53 H +ATOM 4445 HG23 THR H 77 -9.095 -37.657 28.288 1.00 23.53 H +ATOM 4446 N ALA H 78 -10.125 -36.307 31.202 1.00 22.03 N +ATOM 4447 CA ALA H 78 -11.482 -36.074 31.669 1.00 19.92 C +ATOM 4448 C ALA H 78 -12.462 -36.471 30.581 1.00 21.11 C +ATOM 4449 O ALA H 78 -12.151 -36.363 29.399 1.00 22.63 O +ATOM 4450 CB ALA H 78 -11.683 -34.636 32.024 1.00 17.24 C +ATOM 4451 H ALA H 78 -9.713 -35.640 30.566 1.00 22.03 H +ATOM 4452 HA ALA H 78 -11.664 -36.687 32.552 1.00 19.92 H +ATOM 4453 HB1 ALA H 78 -12.706 -34.486 32.371 1.00 17.24 H +ATOM 4454 HB2 ALA H 78 -10.987 -34.356 32.815 1.00 17.24 H +ATOM 4455 HB3 ALA H 78 -11.503 -34.016 31.146 1.00 17.24 H +ATOM 4456 N TYR H 79 -13.659 -36.890 30.987 1.00 20.78 N +ATOM 4457 CA TYR H 79 -14.695 -37.318 30.048 1.00 19.38 C +ATOM 4458 C TYR H 79 -16.011 -36.573 30.269 1.00 20.66 C +ATOM 4459 O TYR H 79 -16.404 -36.326 31.407 1.00 21.52 O +ATOM 4460 CB TYR H 79 -14.948 -38.826 30.179 1.00 25.13 C +ATOM 4461 CG TYR H 79 -13.732 -39.670 29.920 1.00 26.76 C +ATOM 4462 CD1 TYR H 79 -13.402 -40.066 28.624 1.00 24.75 C +ATOM 4463 CD2 TYR H 79 -12.895 -40.063 30.972 1.00 29.23 C +ATOM 4464 CE1 TYR H 79 -12.281 -40.827 28.377 1.00 25.95 C +ATOM 4465 CE2 TYR H 79 -11.770 -40.825 30.736 1.00 26.74 C +ATOM 4466 CZ TYR H 79 -11.466 -41.202 29.440 1.00 28.72 C +ATOM 4467 OH TYR H 79 -10.347 -41.967 29.198 1.00 31.53 O +ATOM 4468 H TYR H 79 -13.876 -36.920 31.973 1.00 20.78 H +ATOM 4469 HA TYR H 79 -14.348 -37.113 29.035 1.00 19.38 H +ATOM 4470 HB3 TYR H 79 -15.744 -39.120 29.495 1.00 25.13 H +ATOM 4471 HB2 TYR H 79 -15.333 -39.043 31.175 1.00 25.13 H +ATOM 4472 HD1 TYR H 79 -14.030 -39.776 27.794 1.00 24.75 H +ATOM 4473 HD2 TYR H 79 -13.127 -39.769 31.985 1.00 29.23 H +ATOM 4474 HE1 TYR H 79 -12.043 -41.126 27.367 1.00 25.95 H +ATOM 4475 HE2 TYR H 79 -11.136 -41.122 31.559 1.00 26.74 H +ATOM 4476 HH TYR H 79 -9.674 -41.766 29.852 1.00 31.53 H +ATOM 4477 N LEU H 80 -16.687 -36.237 29.174 1.00 21.54 N +ATOM 4478 CA LEU H 80 -18.041 -35.680 29.220 1.00 17.25 C +ATOM 4479 C LEU H 80 -18.985 -36.608 28.454 1.00 19.44 C +ATOM 4480 O LEU H 80 -18.790 -36.863 27.261 1.00 18.77 O +ATOM 4481 CB LEU H 80 -18.092 -34.270 28.611 1.00 19.02 C +ATOM 4482 CG LEU H 80 -19.478 -33.606 28.511 1.00 19.72 C +ATOM 4483 CD1 LEU H 80 -20.133 -33.401 29.883 1.00 22.26 C +ATOM 4484 CD2 LEU H 80 -19.390 -32.263 27.728 1.00 17.84 C +ATOM 4485 H LEU H 80 -16.268 -36.363 28.264 1.00 21.54 H +ATOM 4486 HA LEU H 80 -18.365 -35.627 30.259 1.00 17.25 H +ATOM 4487 HB3 LEU H 80 -17.631 -34.289 27.623 1.00 19.02 H +ATOM 4488 HB2 LEU H 80 -17.420 -33.615 29.166 1.00 19.02 H +ATOM 4489 HG LEU H 80 -20.120 -34.276 27.939 1.00 19.72 H +ATOM 4490 HD11 LEU H 80 -21.107 -32.930 29.754 1.00 22.26 H +ATOM 4491 HD12 LEU H 80 -20.259 -34.366 30.374 1.00 22.26 H +ATOM 4492 HD13 LEU H 80 -19.499 -32.761 30.497 1.00 22.26 H +ATOM 4493 HD21 LEU H 80 -20.380 -31.811 27.669 1.00 17.84 H +ATOM 4494 HD22 LEU H 80 -18.711 -31.584 28.245 1.00 17.84 H +ATOM 4495 HD23 LEU H 80 -19.017 -32.452 26.721 1.00 17.84 H +ATOM 4496 N GLU H 81 -19.983 -37.132 29.158 1.00 20.82 N +ATOM 4497 CA GLU H 81 -20.988 -37.987 28.553 1.00 21.71 C +ATOM 4498 C GLU H 81 -22.317 -37.252 28.490 1.00 23.67 C +ATOM 4499 O GLU H 81 -22.831 -36.778 29.505 1.00 25.60 O +ATOM 4500 CB GLU H 81 -21.137 -39.306 29.318 1.00 22.97 C +ATOM 4501 CG GLU H 81 -22.225 -40.219 28.736 1.00 27.45 C +ATOM 4502 CD GLU H 81 -22.052 -41.697 29.085 1.00 34.03 C +ATOM 4503 OE1 GLU H 81 -21.587 -42.012 30.203 1.00 35.45 O +ATOM 4504 OE2 GLU H 81 -22.404 -42.547 28.232 1.00 36.56 O +ATOM 4505 H GLU H 81 -20.059 -36.939 30.146 1.00 20.82 H +ATOM 4506 HA GLU H 81 -20.675 -38.216 27.534 1.00 21.71 H +ATOM 4507 HB3 GLU H 81 -21.363 -39.095 30.363 1.00 22.97 H +ATOM 4508 HB2 GLU H 81 -20.183 -39.834 29.318 1.00 22.97 H +ATOM 4509 HG3 GLU H 81 -22.251 -40.104 27.652 1.00 27.45 H +ATOM 4510 HG2 GLU H 81 -23.203 -39.879 29.078 1.00 27.45 H +ATOM 4511 N LEU H 82 -22.860 -37.154 27.283 1.00 22.40 N +ATOM 4512 CA LEU H 82 -24.136 -36.493 27.047 1.00 22.09 C +ATOM 4513 C LEU H 82 -25.123 -37.557 26.615 1.00 23.50 C +ATOM 4514 O LEU H 82 -24.887 -38.259 25.640 1.00 22.24 O +ATOM 4515 CB LEU H 82 -23.985 -35.428 25.953 1.00 24.99 C +ATOM 4516 CG LEU H 82 -22.894 -34.383 26.199 1.00 26.23 C +ATOM 4517 CD1 LEU H 82 -22.503 -33.679 24.899 1.00 27.30 C +ATOM 4518 CD2 LEU H 82 -23.347 -33.393 27.244 1.00 24.23 C +ATOM 4519 H LEU H 82 -22.386 -37.547 26.482 1.00 22.40 H +ATOM 4520 HA LEU H 82 -24.482 -36.025 27.969 1.00 22.09 H +ATOM 4521 HB3 LEU H 82 -24.940 -34.924 25.807 1.00 24.99 H +ATOM 4522 HB2 LEU H 82 -23.805 -35.918 24.996 1.00 24.99 H +ATOM 4523 HG LEU H 82 -22.013 -34.898 26.582 1.00 26.23 H +ATOM 4524 HD11 LEU H 82 -21.726 -32.942 25.104 1.00 27.30 H +ATOM 4525 HD12 LEU H 82 -22.128 -34.413 24.186 1.00 27.30 H +ATOM 4526 HD13 LEU H 82 -23.376 -33.179 24.479 1.00 27.30 H +ATOM 4527 HD21 LEU H 82 -22.562 -32.655 27.410 1.00 24.23 H +ATOM 4528 HD22 LEU H 82 -24.251 -32.890 26.901 1.00 24.23 H +ATOM 4529 HD23 LEU H 82 -23.555 -33.918 28.176 1.00 24.23 H +ATOM 4530 N ALA H 82A -26.219 -37.677 27.353 1.00 23.07 N +ATOM 4531 CA ALA H 82A -27.179 -38.745 27.139 1.00 20.24 C +ATOM 4532 C ALA H 82A -28.380 -38.244 26.351 1.00 18.28 C +ATOM 4533 O ALA H 82A -28.635 -37.036 26.297 1.00 19.93 O +ATOM 4534 CB ALA H 82A -27.616 -39.318 28.477 1.00 22.54 C +ATOM 4535 H ALA H 82A -26.406 -37.013 28.091 1.00 23.07 H +ATOM 4536 HA ALA H 82A -26.695 -39.536 26.566 1.00 20.24 H +ATOM 4537 HB1 ALA H 82A -28.336 -40.119 28.312 1.00 22.54 H +ATOM 4538 HB2 ALA H 82A -26.748 -39.714 29.004 1.00 22.54 H +ATOM 4539 HB3 ALA H 82A -28.078 -38.533 29.076 1.00 22.54 H +ATOM 4540 N ARG H 82B -29.077 -39.178 25.713 1.00 21.32 N +ATOM 4541 CA ARG H 82B -30.400 -38.940 25.125 1.00 27.25 C +ATOM 4542 C ARG H 82B -30.390 -37.757 24.164 1.00 23.92 C +ATOM 4543 O ARG H 82B -31.193 -36.822 24.273 1.00 23.63 O +ATOM 4544 CB ARG H 82B -31.454 -38.759 26.222 1.00 28.90 C +ATOM 4545 CG ARG H 82B -31.717 -40.015 27.036 1.00 33.67 C +ATOM 4546 CD ARG H 82B -32.827 -39.790 28.060 1.00 35.48 C +ATOM 4547 NE ARG H 82B -32.442 -38.765 29.030 1.00 39.43 N +ATOM 4548 CZ ARG H 82B -31.625 -38.975 30.059 1.00 43.49 C +ATOM 4549 NH1 ARG H 82B -31.105 -40.180 30.275 1.00 41.70 N +ATOM 4550 NH2 ARG H 82B -31.330 -37.974 30.878 1.00 46.09 N +ATOM 4551 H ARG H 82B -28.700 -40.110 25.613 1.00 21.32 H +ATOM 4552 HA ARG H 82B -30.670 -39.827 24.552 1.00 27.25 H +ATOM 4553 HB3 ARG H 82B -32.387 -38.417 25.774 1.00 28.90 H +ATOM 4554 HB2 ARG H 82B -31.147 -37.954 26.889 1.00 28.90 H +ATOM 4555 HG3 ARG H 82B -30.803 -40.312 27.551 1.00 33.67 H +ATOM 4556 HG2 ARG H 82B -32.000 -40.828 26.367 1.00 33.67 H +ATOM 4557 HD3 ARG H 82B -33.034 -40.724 28.582 1.00 35.48 H +ATOM 4558 HD2 ARG H 82B -33.737 -39.480 27.546 1.00 35.48 H +ATOM 4559 HE ARG H 82B -32.840 -37.849 28.880 1.00 39.43 H +ATOM 4560 HH12 ARG H 82B -30.486 -40.330 31.059 1.00 41.70 H +ATOM 4561 HH11 ARG H 82B -31.329 -40.945 29.655 1.00 41.70 H +ATOM 4562 HH22 ARG H 82B -30.710 -38.128 31.661 1.00 46.09 H +ATOM 4563 HH21 ARG H 82B -31.725 -37.058 30.719 1.00 46.09 H +ATOM 4564 N LEU H 82C -29.466 -37.812 23.216 1.00 22.78 N +ATOM 4565 CA LEU H 82C -29.210 -36.684 22.333 1.00 22.47 C +ATOM 4566 C LEU H 82C -30.396 -36.309 21.436 1.00 18.42 C +ATOM 4567 O LEU H 82C -31.117 -37.166 20.939 1.00 18.08 O +ATOM 4568 CB LEU H 82C -27.946 -36.931 21.503 1.00 22.08 C +ATOM 4569 CG LEU H 82C -26.646 -37.130 22.290 1.00 25.81 C +ATOM 4570 CD1 LEU H 82C -25.517 -37.499 21.352 1.00 30.20 C +ATOM 4571 CD2 LEU H 82C -26.267 -35.904 23.113 1.00 22.88 C +ATOM 4572 H LEU H 82C -28.919 -38.652 23.092 1.00 22.78 H +ATOM 4573 HA LEU H 82C -29.008 -35.822 22.969 1.00 22.47 H +ATOM 4574 HB3 LEU H 82C -27.816 -36.113 20.795 1.00 22.08 H +ATOM 4575 HB2 LEU H 82C -28.106 -37.790 20.851 1.00 22.08 H +ATOM 4576 HG LEU H 82C -26.795 -37.962 22.978 1.00 25.81 H +ATOM 4577 HD11 LEU H 82C -24.599 -37.637 21.924 1.00 30.20 H +ATOM 4578 HD12 LEU H 82C -25.764 -38.425 20.832 1.00 30.20 H +ATOM 4579 HD13 LEU H 82C -25.374 -36.701 20.624 1.00 30.20 H +ATOM 4580 HD21 LEU H 82C -25.339 -36.099 23.650 1.00 22.88 H +ATOM 4581 HD22 LEU H 82C -26.130 -35.049 22.451 1.00 22.88 H +ATOM 4582 HD23 LEU H 82C -27.061 -35.686 23.827 1.00 22.88 H +ATOM 4583 N THR H 83 -30.586 -35.005 21.266 1.00 21.33 N +ATOM 4584 CA THR H 83 -31.550 -34.452 20.322 1.00 23.57 C +ATOM 4585 C THR H 83 -30.820 -33.452 19.417 1.00 25.34 C +ATOM 4586 O THR H 83 -29.629 -33.179 19.609 1.00 20.51 O +ATOM 4587 CB THR H 83 -32.738 -33.746 21.046 1.00 25.51 C +ATOM 4588 OG1 THR H 83 -32.268 -32.614 21.793 1.00 26.45 O +ATOM 4589 CG2 THR H 83 -33.448 -34.705 21.995 1.00 26.48 C +ATOM 4590 H THR H 83 -30.048 -34.342 21.806 1.00 21.33 H +ATOM 4591 HA THR H 83 -31.944 -35.261 19.707 1.00 23.57 H +ATOM 4592 HB THR H 83 -33.451 -33.401 20.297 1.00 25.51 H +ATOM 4593 HG1 THR H 83 -31.705 -32.915 22.510 1.00 26.45 H +ATOM 4594 HG21 THR H 83 -34.272 -34.187 22.486 1.00 26.48 H +ATOM 4595 HG22 THR H 83 -33.837 -35.553 21.431 1.00 26.48 H +ATOM 4596 HG23 THR H 83 -32.743 -35.061 22.747 1.00 26.48 H +ATOM 4597 N SER H 84 -31.534 -32.912 18.433 1.00 27.22 N +ATOM 4598 CA SER H 84 -31.006 -31.850 17.563 1.00 28.75 C +ATOM 4599 C SER H 84 -30.392 -30.690 18.347 1.00 30.21 C +ATOM 4600 O SER H 84 -29.354 -30.153 17.945 1.00 31.61 O +ATOM 4601 CB SER H 84 -32.095 -31.339 16.610 1.00 32.37 C +ATOM 4602 OG SER H 84 -33.194 -30.798 17.328 1.00 37.25 O +ATOM 4603 H SER H 84 -32.477 -33.230 18.260 1.00 27.22 H +ATOM 4604 HA SER H 84 -30.216 -32.288 16.953 1.00 28.75 H +ATOM 4605 HB3 SER H 84 -32.441 -32.159 15.981 1.00 32.37 H +ATOM 4606 HB2 SER H 84 -31.676 -30.573 15.957 1.00 32.37 H +ATOM 4607 HG SER H 84 -33.859 -30.487 16.709 1.00 37.25 H +ATOM 4608 N GLU H 85 -31.009 -30.323 19.469 1.00 29.02 N +ATOM 4609 CA GLU H 85 -30.468 -29.259 20.332 1.00 33.73 C +ATOM 4610 C GLU H 85 -29.022 -29.532 20.772 1.00 27.92 C +ATOM 4611 O GLU H 85 -28.297 -28.627 21.201 1.00 25.65 O +ATOM 4612 CB GLU H 85 -31.354 -29.049 21.575 1.00 39.76 C +ATOM 4613 CG GLU H 85 -32.871 -29.145 21.342 1.00 49.05 C +ATOM 4614 CD GLU H 85 -33.456 -27.949 20.596 1.00 55.47 C +ATOM 4615 OE1 GLU H 85 -32.754 -26.919 20.452 1.00 59.41 O +ATOM 4616 OE2 GLU H 85 -34.628 -28.041 20.157 1.00 55.40 O +ATOM 4617 H GLU H 85 -31.868 -30.777 19.745 1.00 29.02 H +ATOM 4618 HA GLU H 85 -30.472 -28.331 19.759 1.00 33.73 H +ATOM 4619 HB3 GLU H 85 -31.120 -28.084 22.025 1.00 39.76 H +ATOM 4620 HB2 GLU H 85 -31.063 -29.760 22.348 1.00 39.76 H +ATOM 4621 HG3 GLU H 85 -33.378 -29.256 22.301 1.00 49.05 H +ATOM 4622 HG2 GLU H 85 -33.095 -30.059 20.792 1.00 49.05 H +ATOM 4623 N ASP H 86 -28.598 -30.786 20.676 1.00 24.69 N +ATOM 4624 CA ASP H 86 -27.296 -31.165 21.215 1.00 20.37 C +ATOM 4625 C ASP H 86 -26.159 -31.079 20.192 1.00 18.42 C +ATOM 4626 O ASP H 86 -24.997 -31.162 20.571 1.00 19.03 O +ATOM 4627 CB ASP H 86 -27.376 -32.550 21.857 1.00 25.61 C +ATOM 4628 CG ASP H 86 -28.298 -32.574 23.068 1.00 28.34 C +ATOM 4629 OD1 ASP H 86 -28.159 -31.698 23.950 1.00 29.36 O +ATOM 4630 OD2 ASP H 86 -29.167 -33.466 23.140 1.00 26.62 O +ATOM 4631 H ASP H 86 -29.177 -31.482 20.229 1.00 24.69 H +ATOM 4632 HA ASP H 86 -27.063 -30.458 22.011 1.00 20.37 H +ATOM 4633 HB3 ASP H 86 -26.377 -32.869 22.155 1.00 25.61 H +ATOM 4634 HB2 ASP H 86 -27.728 -33.272 21.120 1.00 25.61 H +ATOM 4635 N SER H 87 -26.488 -30.916 18.907 1.00 19.58 N +ATOM 4636 CA SER H 87 -25.442 -30.668 17.892 1.00 21.06 C +ATOM 4637 C SER H 87 -24.777 -29.321 18.164 1.00 20.98 C +ATOM 4638 O SER H 87 -25.452 -28.271 18.153 1.00 18.43 O +ATOM 4639 CB SER H 87 -26.013 -30.702 16.480 1.00 20.66 C +ATOM 4640 OG SER H 87 -26.586 -31.958 16.195 1.00 18.57 O +ATOM 4641 H SER H 87 -27.456 -30.962 18.624 1.00 19.58 H +ATOM 4642 HA SER H 87 -24.687 -31.449 17.977 1.00 21.06 H +ATOM 4643 HB3 SER H 87 -25.219 -30.494 15.762 1.00 20.66 H +ATOM 4644 HB2 SER H 87 -26.771 -29.925 16.376 1.00 20.66 H +ATOM 4645 HG SER H 87 -27.319 -31.845 15.585 1.00 18.57 H +ATOM 4646 N ALA H 88 -23.469 -29.356 18.427 1.00 17.62 N +ATOM 4647 CA ALA H 88 -22.698 -28.176 18.847 1.00 17.91 C +ATOM 4648 C ALA H 88 -21.223 -28.537 18.951 1.00 20.60 C +ATOM 4649 O ALA H 88 -20.853 -29.693 18.791 1.00 19.99 O +ATOM 4650 CB ALA H 88 -23.207 -27.660 20.216 1.00 18.42 C +ATOM 4651 H ALA H 88 -22.960 -30.224 18.341 1.00 17.62 H +ATOM 4652 HA ALA H 88 -22.820 -27.389 18.103 1.00 17.91 H +ATOM 4653 HB1 ALA H 88 -22.627 -26.787 20.514 1.00 18.42 H +ATOM 4654 HB2 ALA H 88 -24.259 -27.386 20.133 1.00 18.42 H +ATOM 4655 HB3 ALA H 88 -23.094 -28.444 20.965 1.00 18.42 H +ATOM 4656 N ILE H 89 -20.392 -27.530 19.210 1.00 19.81 N +ATOM 4657 CA ILE H 89 -19.010 -27.721 19.591 1.00 19.42 C +ATOM 4658 C ILE H 89 -18.971 -27.757 21.113 1.00 18.21 C +ATOM 4659 O ILE H 89 -19.628 -26.958 21.779 1.00 23.57 O +ATOM 4660 CB ILE H 89 -18.105 -26.579 19.050 1.00 21.51 C +ATOM 4661 CG1 ILE H 89 -18.151 -26.568 17.512 1.00 24.67 C +ATOM 4662 CG2 ILE H 89 -16.665 -26.721 19.586 1.00 22.23 C +ATOM 4663 CD1 ILE H 89 -17.486 -25.343 16.859 1.00 31.46 C +ATOM 4664 H ILE H 89 -20.718 -26.576 19.144 1.00 19.81 H +ATOM 4665 HA ILE H 89 -18.658 -28.675 19.200 1.00 19.42 H +ATOM 4666 HB ILE H 89 -18.507 -25.631 19.407 1.00 21.51 H +ATOM 4667 HG13 ILE H 89 -19.188 -26.635 17.181 1.00 24.67 H +ATOM 4668 HG12 ILE H 89 -17.686 -27.477 17.131 1.00 24.67 H +ATOM 4669 HG21 ILE H 89 -16.049 -25.911 19.194 1.00 22.23 H +ATOM 4670 HG22 ILE H 89 -16.676 -26.675 20.675 1.00 22.23 H +ATOM 4671 HG23 ILE H 89 -16.251 -27.678 19.268 1.00 22.23 H +ATOM 4672 HD11 ILE H 89 -17.566 -25.420 15.775 1.00 31.46 H +ATOM 4673 HD12 ILE H 89 -17.986 -24.435 17.196 1.00 31.46 H +ATOM 4674 HD13 ILE H 89 -16.434 -25.305 17.143 1.00 31.46 H +ATOM 4675 N TYR H 90 -18.233 -28.720 21.652 1.00 19.52 N +ATOM 4676 CA TYR H 90 -18.045 -28.842 23.094 1.00 18.72 C +ATOM 4677 C TYR H 90 -16.573 -28.675 23.407 1.00 21.30 C +ATOM 4678 O TYR H 90 -15.717 -29.368 22.814 1.00 21.24 O +ATOM 4679 CB TYR H 90 -18.570 -30.198 23.603 1.00 20.99 C +ATOM 4680 CG TYR H 90 -20.064 -30.330 23.443 1.00 19.69 C +ATOM 4681 CD1 TYR H 90 -20.620 -30.810 22.254 1.00 18.68 C +ATOM 4682 CD2 TYR H 90 -20.930 -29.942 24.476 1.00 20.33 C +ATOM 4683 CE1 TYR H 90 -22.021 -30.912 22.099 1.00 18.78 C +ATOM 4684 CE2 TYR H 90 -22.311 -30.032 24.333 1.00 19.80 C +ATOM 4685 CZ TYR H 90 -22.850 -30.523 23.149 1.00 17.36 C +ATOM 4686 OH TYR H 90 -24.216 -30.612 23.010 1.00 17.63 O +ATOM 4687 H TYR H 90 -17.779 -29.400 21.059 1.00 19.52 H +ATOM 4688 HA TYR H 90 -18.600 -28.044 23.588 1.00 18.72 H +ATOM 4689 HB3 TYR H 90 -18.306 -30.318 24.654 1.00 20.99 H +ATOM 4690 HB2 TYR H 90 -18.075 -31.004 23.062 1.00 20.99 H +ATOM 4691 HD1 TYR H 90 -19.977 -31.109 21.439 1.00 18.68 H +ATOM 4692 HD2 TYR H 90 -20.528 -29.565 25.405 1.00 20.33 H +ATOM 4693 HE1 TYR H 90 -22.436 -31.288 21.175 1.00 18.78 H +ATOM 4694 HE2 TYR H 90 -22.959 -29.721 25.139 1.00 19.80 H +ATOM 4695 HH TYR H 90 -24.433 -30.815 22.097 1.00 17.63 H +ATOM 4696 N TYR H 91 -16.273 -27.745 24.320 1.00 18.08 N +ATOM 4697 CA TYR H 91 -14.913 -27.514 24.773 1.00 21.17 C +ATOM 4698 C TYR H 91 -14.696 -28.034 26.179 1.00 22.46 C +ATOM 4699 O TYR H 91 -15.591 -27.943 27.022 1.00 21.16 O +ATOM 4700 CB TYR H 91 -14.611 -26.025 24.844 1.00 19.43 C +ATOM 4701 CG TYR H 91 -14.598 -25.309 23.542 1.00 21.40 C +ATOM 4702 CD1 TYR H 91 -13.485 -25.379 22.705 1.00 22.84 C +ATOM 4703 CD2 TYR H 91 -15.681 -24.508 23.159 1.00 22.76 C +ATOM 4704 CE1 TYR H 91 -13.463 -24.696 21.487 1.00 23.74 C +ATOM 4705 CE2 TYR H 91 -15.670 -23.829 21.949 1.00 23.77 C +ATOM 4706 CZ TYR H 91 -14.551 -23.926 21.124 1.00 24.64 C +ATOM 4707 OH TYR H 91 -14.517 -23.243 19.926 1.00 27.32 O +ATOM 4708 H TYR H 91 -17.005 -27.174 24.719 1.00 18.08 H +ATOM 4709 HA TYR H 91 -14.213 -27.998 24.092 1.00 21.17 H +ATOM 4710 HB3 TYR H 91 -13.656 -25.875 25.347 1.00 19.43 H +ATOM 4711 HB2 TYR H 91 -15.326 -25.544 25.512 1.00 19.43 H +ATOM 4712 HD1 TYR H 91 -12.627 -25.966 22.996 1.00 22.84 H +ATOM 4713 HD2 TYR H 91 -16.539 -24.413 23.808 1.00 22.76 H +ATOM 4714 HE1 TYR H 91 -12.602 -24.773 20.840 1.00 23.74 H +ATOM 4715 HE2 TYR H 91 -16.522 -23.234 21.656 1.00 23.77 H +ATOM 4716 HH TYR H 91 -15.336 -22.756 19.811 1.00 27.32 H +ATOM 4717 N CYS H 92 -13.495 -28.531 26.444 1.00 19.29 N +ATOM 4718 CA CYS H 92 -13.015 -28.559 27.840 1.00 19.08 C +ATOM 4719 C CYS H 92 -12.116 -27.327 28.050 1.00 23.07 C +ATOM 4720 O CYS H 92 -11.537 -26.809 27.105 1.00 21.31 O +ATOM 4721 CB CYS H 92 -12.259 -29.844 28.148 1.00 22.09 C +ATOM 4722 SG CYS H 92 -10.777 -30.115 27.159 1.00 25.32 S +ATOM 4723 H CYS H 92 -12.919 -28.886 25.694 1.00 19.29 H +ATOM 4724 HA CYS H 92 -13.873 -28.487 28.509 1.00 19.08 H +ATOM 4725 HB3 CYS H 92 -12.931 -30.694 28.031 1.00 22.09 H +ATOM 4726 HB2 CYS H 92 -11.995 -29.862 29.205 1.00 22.09 H +ATOM 4727 N ALA H 93 -12.019 -26.850 29.285 1.00 22.35 N +ATOM 4728 CA ALA H 93 -11.232 -25.658 29.575 1.00 22.83 C +ATOM 4729 C ALA H 93 -10.787 -25.740 31.026 1.00 23.80 C +ATOM 4730 O ALA H 93 -11.549 -26.200 31.881 1.00 22.27 O +ATOM 4731 CB ALA H 93 -12.055 -24.391 29.325 1.00 21.82 C +ATOM 4732 H ALA H 93 -12.496 -27.315 30.045 1.00 22.35 H +ATOM 4733 HA ALA H 93 -10.352 -25.645 28.932 1.00 22.83 H +ATOM 4734 HB1 ALA H 93 -11.448 -23.513 29.548 1.00 21.82 H +ATOM 4735 HB2 ALA H 93 -12.368 -24.360 28.281 1.00 21.82 H +ATOM 4736 HB3 ALA H 93 -12.935 -24.396 29.968 1.00 21.82 H +ATOM 4737 N ARG H 94 -9.564 -25.288 31.296 1.00 19.00 N +ATOM 4738 CA ARG H 94 -8.979 -25.355 32.614 1.00 21.71 C +ATOM 4739 C ARG H 94 -9.158 -24.010 33.331 1.00 25.40 C +ATOM 4740 O ARG H 94 -8.998 -22.960 32.715 1.00 24.59 O +ATOM 4741 CB ARG H 94 -7.478 -25.622 32.442 1.00 26.10 C +ATOM 4742 CG ARG H 94 -6.734 -25.970 33.682 1.00 30.32 C +ATOM 4743 CD ARG H 94 -5.230 -26.007 33.404 1.00 30.15 C +ATOM 4744 NE ARG H 94 -4.598 -24.684 33.434 1.00 27.07 N +ATOM 4745 CZ ARG H 94 -3.311 -24.496 33.736 1.00 26.43 C +ATOM 4746 NH1 ARG H 94 -2.539 -25.538 34.015 1.00 22.83 N +ATOM 4747 NH2 ARG H 94 -2.791 -23.275 33.758 1.00 27.65 N +ATOM 4748 H ARG H 94 -9.004 -24.877 30.563 1.00 19.00 H +ATOM 4749 HA ARG H 94 -9.441 -26.155 33.192 1.00 21.71 H +ATOM 4750 HB3 ARG H 94 -7.010 -24.757 31.973 1.00 26.10 H +ATOM 4751 HB2 ARG H 94 -7.335 -26.411 31.704 1.00 26.10 H +ATOM 4752 HG3 ARG H 94 -7.061 -26.946 34.040 1.00 30.32 H +ATOM 4753 HG2 ARG H 94 -6.943 -25.227 34.451 1.00 30.32 H +ATOM 4754 HD3 ARG H 94 -5.053 -26.471 32.434 1.00 30.15 H +ATOM 4755 HD2 ARG H 94 -4.744 -26.657 34.131 1.00 30.15 H +ATOM 4756 HE ARG H 94 -5.185 -23.893 33.212 1.00 27.07 H +ATOM 4757 HH12 ARG H 94 -1.565 -25.398 34.244 1.00 22.83 H +ATOM 4758 HH11 ARG H 94 -2.925 -26.471 33.999 1.00 22.83 H +ATOM 4759 HH22 ARG H 94 -1.816 -23.145 33.988 1.00 27.65 H +ATOM 4760 HH21 ARG H 94 -3.370 -22.476 33.545 1.00 27.65 H +ATOM 4761 N ASP H 95 -9.478 -24.029 34.620 1.00 23.18 N +ATOM 4762 CA ASP H 95 -9.310 -22.797 35.389 1.00 23.71 C +ATOM 4763 C ASP H 95 -7.900 -22.753 35.984 1.00 24.19 C +ATOM 4764 O ASP H 95 -7.173 -23.753 35.917 1.00 26.48 O +ATOM 4765 CB ASP H 95 -10.472 -22.523 36.375 1.00 25.71 C +ATOM 4766 CG ASP H 95 -10.392 -23.311 37.673 1.00 28.65 C +ATOM 4767 OD1 ASP H 95 -9.375 -23.219 38.398 1.00 28.59 O +ATOM 4768 OD2 ASP H 95 -11.402 -23.980 38.007 1.00 26.78 O +ATOM 4769 H ASP H 95 -9.826 -24.878 35.041 1.00 23.18 H +ATOM 4770 HA ASP H 95 -9.347 -21.988 34.660 1.00 23.71 H +ATOM 4771 HB3 ASP H 95 -11.421 -22.734 35.882 1.00 25.71 H +ATOM 4772 HB2 ASP H 95 -10.510 -21.457 36.601 1.00 25.71 H +ATOM 4773 N TRP H 96 -7.478 -21.605 36.508 1.00 20.36 N +ATOM 4774 CA TRP H 96 -6.142 -21.531 37.107 1.00 22.64 C +ATOM 4775 C TRP H 96 -6.190 -21.106 38.573 1.00 20.04 C +ATOM 4776 O TRP H 96 -5.275 -20.442 39.090 1.00 19.44 O +ATOM 4777 CB TRP H 96 -5.183 -20.670 36.266 1.00 26.82 C +ATOM 4778 CG TRP H 96 -5.714 -19.324 35.783 1.00 26.60 C +ATOM 4779 CD1 TRP H 96 -6.832 -19.093 35.020 1.00 28.47 C +ATOM 4780 CD2 TRP H 96 -5.087 -18.048 35.968 1.00 26.64 C +ATOM 4781 NE1 TRP H 96 -6.958 -17.742 34.757 1.00 29.69 N +ATOM 4782 CE2 TRP H 96 -5.898 -17.082 35.323 1.00 26.92 C +ATOM 4783 CE3 TRP H 96 -3.934 -17.626 36.640 1.00 25.74 C +ATOM 4784 CZ2 TRP H 96 -5.588 -15.718 35.328 1.00 28.56 C +ATOM 4785 CZ3 TRP H 96 -3.625 -16.274 36.648 1.00 28.18 C +ATOM 4786 CH2 TRP H 96 -4.446 -15.333 35.992 1.00 28.38 C +ATOM 4787 H TRP H 96 -8.077 -20.792 36.491 1.00 20.36 H +ATOM 4788 HA TRP H 96 -5.741 -22.544 37.092 1.00 22.64 H +ATOM 4789 HB3 TRP H 96 -4.840 -21.249 35.409 1.00 26.82 H +ATOM 4790 HB2 TRP H 96 -4.260 -20.512 36.824 1.00 26.82 H +ATOM 4791 HD1 TRP H 96 -7.460 -19.918 34.719 1.00 28.47 H +ATOM 4792 HE1 TRP H 96 -7.745 -17.403 34.223 1.00 29.69 H +ATOM 4793 HE3 TRP H 96 -3.305 -18.348 37.139 1.00 25.74 H +ATOM 4794 HZ2 TRP H 96 -6.235 -15.015 34.824 1.00 28.56 H +ATOM 4795 HZ3 TRP H 96 -2.742 -15.925 37.163 1.00 28.18 H +ATOM 4796 HH2 TRP H 96 -4.162 -14.291 36.018 1.00 28.38 H +ATOM 4797 N GLU H 97 -7.266 -21.524 39.242 1.00 19.97 N +ATOM 4798 CA GLU H 97 -7.444 -21.326 40.686 1.00 16.94 C +ATOM 4799 C GLU H 97 -7.451 -19.833 41.080 1.00 17.77 C +ATOM 4800 O GLU H 97 -6.984 -19.444 42.152 1.00 15.90 O +ATOM 4801 CB GLU H 97 -6.434 -22.176 41.501 1.00 18.50 C +ATOM 4802 CG GLU H 97 -6.961 -22.556 42.881 1.00 16.05 C +ATOM 4803 CD GLU H 97 -6.095 -23.542 43.654 1.00 17.11 C +ATOM 4804 OE1 GLU H 97 -6.568 -23.973 44.720 1.00 17.24 O +ATOM 4805 OE2 GLU H 97 -4.949 -23.882 43.239 1.00 18.74 O +ATOM 4806 H GLU H 97 -8.009 -22.003 38.754 1.00 19.97 H +ATOM 4807 HA GLU H 97 -8.434 -21.711 40.928 1.00 16.94 H +ATOM 4808 HB3 GLU H 97 -5.500 -21.624 41.609 1.00 18.50 H +ATOM 4809 HB2 GLU H 97 -6.190 -23.081 40.945 1.00 18.50 H +ATOM 4810 HG3 GLU H 97 -7.968 -22.961 42.783 1.00 16.05 H +ATOM 4811 HG2 GLU H 97 -7.098 -21.653 43.476 1.00 16.05 H +ATOM 4812 N ARG H 98 -8.013 -19.019 40.184 1.00 19.55 N +ATOM 4813 CA ARG H 98 -8.272 -17.591 40.441 1.00 21.12 C +ATOM 4814 C ARG H 98 -9.768 -17.284 40.326 1.00 20.10 C +ATOM 4815 O ARG H 98 -10.165 -16.116 40.359 1.00 19.29 O +ATOM 4816 CB ARG H 98 -7.548 -16.708 39.401 1.00 24.07 C +ATOM 4817 CG ARG H 98 -6.109 -17.073 39.131 1.00 31.57 C +ATOM 4818 CD ARG H 98 -5.241 -16.894 40.360 1.00 31.98 C +ATOM 4819 NE ARG H 98 -5.258 -15.503 40.821 1.00 30.62 N +ATOM 4820 CZ ARG H 98 -4.707 -15.083 41.953 1.00 27.33 C +ATOM 4821 NH1 ARG H 98 -4.088 -15.953 42.742 1.00 21.67 N +ATOM 4822 NH2 ARG H 98 -4.780 -13.787 42.291 1.00 24.44 N +ATOM 4823 H ARG H 98 -8.283 -19.375 39.278 1.00 19.55 H +ATOM 4824 HA ARG H 98 -7.924 -17.333 41.441 1.00 21.12 H +ATOM 4825 HB3 ARG H 98 -7.603 -15.665 39.714 1.00 24.07 H +ATOM 4826 HB2 ARG H 98 -8.105 -16.724 38.464 1.00 24.07 H +ATOM 4827 HG3 ARG H 98 -5.723 -16.453 38.321 1.00 31.57 H +ATOM 4828 HG2 ARG H 98 -6.054 -18.109 38.796 1.00 31.57 H +ATOM 4829 HD3 ARG H 98 -4.217 -17.187 40.127 1.00 31.98 H +ATOM 4830 HD2 ARG H 98 -5.601 -17.545 41.157 1.00 31.98 H +ATOM 4831 HE ARG H 98 -5.728 -14.847 40.214 1.00 30.62 H +ATOM 4832 HH12 ARG H 98 -3.666 -15.641 43.605 1.00 21.67 H +ATOM 4833 HH11 ARG H 98 -4.039 -16.927 42.479 1.00 21.67 H +ATOM 4834 HH22 ARG H 98 -4.361 -13.465 43.152 1.00 24.44 H +ATOM 4835 HH21 ARG H 98 -5.254 -13.133 41.684 1.00 24.44 H +ATOM 4836 N GLY H 99 -10.588 -18.326 40.192 1.00 21.06 N +ATOM 4837 CA GLY H 99 -12.015 -18.164 39.905 1.00 25.04 C +ATOM 4838 C GLY H 99 -12.458 -19.048 38.741 1.00 25.15 C +ATOM 4839 O GLY H 99 -11.661 -19.807 38.177 1.00 23.70 O +ATOM 4840 H GLY H 99 -10.230 -19.266 40.288 1.00 21.06 H +ATOM 4841 HA3 GLY H 99 -12.221 -17.120 39.667 1.00 25.04 H +ATOM 4842 HA2 GLY H 99 -12.595 -18.416 40.793 1.00 25.04 H +ATOM 4843 N ASP H 100 -13.734 -18.947 38.372 1.00 18.03 N +ATOM 4844 CA ASP H 100 -14.295 -19.858 37.382 1.00 20.99 C +ATOM 4845 C ASP H 100 -14.276 -19.239 35.995 1.00 18.65 C +ATOM 4846 O ASP H 100 -15.323 -18.917 35.398 1.00 22.78 O +ATOM 4847 CB ASP H 100 -15.671 -20.348 37.827 1.00 21.53 C +ATOM 4848 CG ASP H 100 -15.577 -21.247 39.064 1.00 20.49 C +ATOM 4849 OD1 ASP H 100 -14.785 -22.221 39.039 1.00 24.17 O +ATOM 4850 OD2 ASP H 100 -16.248 -20.959 40.073 1.00 24.96 O +ATOM 4851 H ASP H 100 -14.322 -18.234 38.779 1.00 18.03 H +ATOM 4852 HA ASP H 100 -13.643 -20.731 37.349 1.00 20.99 H +ATOM 4853 HB3 ASP H 100 -16.140 -20.900 37.013 1.00 21.53 H +ATOM 4854 HB2 ASP H 100 -16.307 -19.491 38.049 1.00 21.53 H +ATOM 4855 N PHE H 100A -13.050 -19.055 35.515 1.00 19.99 N +ATOM 4856 CA PHE H 100A -12.762 -18.548 34.181 1.00 22.35 C +ATOM 4857 C PHE H 100A -11.439 -19.190 33.732 1.00 21.41 C +ATOM 4858 O PHE H 100A -10.681 -19.710 34.561 1.00 20.97 O +ATOM 4859 CB PHE H 100A -12.738 -17.014 34.162 1.00 24.09 C +ATOM 4860 CG PHE H 100A -11.697 -16.408 35.054 1.00 20.31 C +ATOM 4861 CD1 PHE H 100A -10.428 -16.145 34.564 1.00 22.58 C +ATOM 4862 CD2 PHE H 100A -11.990 -16.085 36.380 1.00 21.95 C +ATOM 4863 CE1 PHE H 100A -9.450 -15.573 35.387 1.00 22.28 C +ATOM 4864 CE2 PHE H 100A -11.018 -15.526 37.211 1.00 22.91 C +ATOM 4865 CZ PHE H 100A -9.745 -15.273 36.716 1.00 23.69 C +ATOM 4866 H PHE H 100A -12.246 -19.271 36.087 1.00 19.99 H +ATOM 4867 HA PHE H 100A -13.551 -18.886 33.509 1.00 22.35 H +ATOM 4868 HB3 PHE H 100A -13.720 -16.634 34.443 1.00 24.09 H +ATOM 4869 HB2 PHE H 100A -12.584 -16.668 33.140 1.00 24.09 H +ATOM 4870 HD1 PHE H 100A -10.185 -16.381 33.538 1.00 22.58 H +ATOM 4871 HD2 PHE H 100A -12.979 -16.267 36.774 1.00 21.95 H +ATOM 4872 HE1 PHE H 100A -8.467 -15.364 34.992 1.00 22.28 H +ATOM 4873 HE2 PHE H 100A -11.256 -15.291 38.238 1.00 22.91 H +ATOM 4874 HZ PHE H 100A -8.986 -14.846 37.355 1.00 23.69 H +ATOM 4875 N PHE H 100K -11.173 -19.162 32.429 1.00 21.09 N +ATOM 4876 CA PHE H 100K -10.379 -20.240 31.807 1.00 23.20 C +ATOM 4877 C PHE H 100K -9.178 -19.770 30.998 1.00 21.35 C +ATOM 4878 O PHE H 100K -9.324 -19.036 30.013 1.00 24.79 O +ATOM 4879 CB PHE H 100K -11.314 -21.155 30.987 1.00 22.27 C +ATOM 4880 CG PHE H 100K -12.618 -21.382 31.664 1.00 20.37 C +ATOM 4881 CD1 PHE H 100K -12.646 -21.996 32.917 1.00 22.25 C +ATOM 4882 CD2 PHE H 100K -13.802 -20.881 31.138 1.00 20.77 C +ATOM 4883 CE1 PHE H 100K -13.851 -22.148 33.603 1.00 24.80 C +ATOM 4884 CE2 PHE H 100K -14.993 -21.046 31.812 1.00 22.10 C +ATOM 4885 CZ PHE H 100K -15.020 -21.681 33.047 1.00 24.72 C +ATOM 4886 H PHE H 100K -11.515 -18.401 31.860 1.00 21.09 H +ATOM 4887 HA PHE H 100K -9.986 -20.847 32.623 1.00 23.20 H +ATOM 4888 HB3 PHE H 100K -10.824 -22.113 30.814 1.00 22.27 H +ATOM 4889 HB2 PHE H 100K -11.487 -20.711 30.007 1.00 22.27 H +ATOM 4890 HD1 PHE H 100K -11.731 -22.357 33.362 1.00 22.25 H +ATOM 4891 HD2 PHE H 100K -13.794 -20.357 30.194 1.00 20.77 H +ATOM 4892 HE1 PHE H 100K -13.865 -22.631 34.569 1.00 24.80 H +ATOM 4893 HE2 PHE H 100K -15.913 -20.681 31.380 1.00 22.10 H +ATOM 4894 HZ PHE H 100K -15.956 -21.809 33.571 1.00 24.72 H +ATOM 4895 N ASP H 101 -7.998 -20.217 31.431 1.00 20.27 N +ATOM 4896 CA ASP H 101 -6.752 -19.832 30.781 1.00 23.29 C +ATOM 4897 C ASP H 101 -6.393 -20.706 29.572 1.00 25.57 C +ATOM 4898 O ASP H 101 -5.909 -20.190 28.568 1.00 30.15 O +ATOM 4899 CB ASP H 101 -5.577 -19.677 31.779 1.00 24.00 C +ATOM 4900 CG ASP H 101 -5.194 -20.972 32.514 1.00 26.43 C +ATOM 4901 OD1 ASP H 101 -5.917 -21.996 32.492 1.00 25.53 O +ATOM 4902 OD2 ASP H 101 -4.113 -20.968 33.147 1.00 27.87 O +ATOM 4903 H ASP H 101 -7.954 -20.837 32.227 1.00 20.27 H +ATOM 4904 HA ASP H 101 -6.928 -18.834 30.379 1.00 23.29 H +ATOM 4905 HB3 ASP H 101 -5.823 -18.906 32.510 1.00 24.00 H +ATOM 4906 HB2 ASP H 101 -4.705 -19.289 31.253 1.00 24.00 H +ATOM 4907 N TYR H 102 -6.647 -22.012 29.654 1.00 22.21 N +ATOM 4908 CA TYR H 102 -6.341 -22.915 28.545 1.00 20.88 C +ATOM 4909 C TYR H 102 -7.586 -23.690 28.137 1.00 21.87 C +ATOM 4910 O TYR H 102 -8.299 -24.216 28.985 1.00 22.85 O +ATOM 4911 CB TYR H 102 -5.192 -23.871 28.888 1.00 25.73 C +ATOM 4912 CG TYR H 102 -3.851 -23.167 29.005 1.00 28.16 C +ATOM 4913 CD1 TYR H 102 -3.034 -22.985 27.889 1.00 27.19 C +ATOM 4914 CD2 TYR H 102 -3.414 -22.677 30.229 1.00 27.04 C +ATOM 4915 CE1 TYR H 102 -1.803 -22.317 27.999 1.00 29.58 C +ATOM 4916 CE2 TYR H 102 -2.196 -22.021 30.349 1.00 28.93 C +ATOM 4917 CZ TYR H 102 -1.404 -21.837 29.231 1.00 28.77 C +ATOM 4918 OH TYR H 102 -0.197 -21.192 29.372 1.00 30.30 O +ATOM 4919 H TYR H 102 -7.058 -22.395 30.493 1.00 22.21 H +ATOM 4920 HA TYR H 102 -6.030 -22.308 27.695 1.00 20.88 H +ATOM 4921 HB3 TYR H 102 -5.128 -24.648 28.126 1.00 25.73 H +ATOM 4922 HB2 TYR H 102 -5.415 -24.384 29.824 1.00 25.73 H +ATOM 4923 HD1 TYR H 102 -3.345 -23.360 26.925 1.00 27.19 H +ATOM 4924 HD2 TYR H 102 -4.025 -22.803 31.110 1.00 27.04 H +ATOM 4925 HE1 TYR H 102 -1.181 -22.184 27.126 1.00 29.58 H +ATOM 4926 HE2 TYR H 102 -1.871 -21.657 31.313 1.00 28.93 H +ATOM 4927 HH TYR H 102 0.162 -20.990 28.505 1.00 30.30 H +ATOM 4928 N TRP H 103 -7.831 -23.733 26.833 1.00 20.95 N +ATOM 4929 CA TRP H 103 -9.001 -24.399 26.271 1.00 24.14 C +ATOM 4930 C TRP H 103 -8.550 -25.527 25.362 1.00 23.21 C +ATOM 4931 O TRP H 103 -7.514 -25.424 24.700 1.00 21.06 O +ATOM 4932 CB TRP H 103 -9.827 -23.406 25.430 1.00 22.64 C +ATOM 4933 CG TRP H 103 -10.489 -22.258 26.198 1.00 24.26 C +ATOM 4934 CD1 TRP H 103 -9.856 -21.241 26.872 1.00 20.56 C +ATOM 4935 CD2 TRP H 103 -11.903 -22.010 26.332 1.00 23.35 C +ATOM 4936 NE1 TRP H 103 -10.793 -20.394 27.434 1.00 22.07 N +ATOM 4937 CE2 TRP H 103 -12.053 -20.840 27.121 1.00 24.71 C +ATOM 4938 CE3 TRP H 103 -13.056 -22.686 25.898 1.00 20.61 C +ATOM 4939 CZ2 TRP H 103 -13.318 -20.312 27.459 1.00 20.55 C +ATOM 4940 CZ3 TRP H 103 -14.315 -22.161 26.224 1.00 22.22 C +ATOM 4941 CH2 TRP H 103 -14.433 -20.985 26.997 1.00 23.63 C +ATOM 4942 H TRP H 103 -7.194 -23.293 26.185 1.00 20.95 H +ATOM 4943 HA TRP H 103 -9.617 -24.800 27.076 1.00 24.14 H +ATOM 4944 HB3 TRP H 103 -10.589 -23.953 24.874 1.00 22.64 H +ATOM 4945 HB2 TRP H 103 -9.199 -22.995 24.640 1.00 22.64 H +ATOM 4946 HD1 TRP H 103 -8.777 -21.200 26.899 1.00 20.56 H +ATOM 4947 HE1 TRP H 103 -10.492 -19.596 27.975 1.00 22.07 H +ATOM 4948 HE3 TRP H 103 -12.964 -23.595 25.323 1.00 20.61 H +ATOM 4949 HZ2 TRP H 103 -13.387 -19.415 28.057 1.00 20.55 H +ATOM 4950 HZ3 TRP H 103 -15.212 -22.657 25.883 1.00 22.22 H +ATOM 4951 HH2 TRP H 103 -15.421 -20.614 27.225 1.00 23.63 H +ATOM 4952 N GLY H 104 -9.357 -26.583 25.290 1.00 19.74 N +ATOM 4953 CA GLY H 104 -9.174 -27.610 24.293 1.00 20.99 C +ATOM 4954 C GLY H 104 -9.561 -27.055 22.936 1.00 21.69 C +ATOM 4955 O GLY H 104 -10.092 -25.937 22.832 1.00 19.52 O +ATOM 4956 H GLY H 104 -10.121 -26.680 25.944 1.00 19.74 H +ATOM 4957 HA3 GLY H 104 -9.809 -28.464 24.530 1.00 20.99 H +ATOM 4958 HA2 GLY H 104 -8.128 -27.916 24.275 1.00 20.99 H +ATOM 4959 N GLN H 105 -9.326 -27.849 21.897 1.00 19.40 N +ATOM 4960 CA GLN H 105 -9.569 -27.396 20.523 1.00 20.93 C +ATOM 4961 C GLN H 105 -11.056 -27.492 20.102 1.00 23.37 C +ATOM 4962 O GLN H 105 -11.431 -27.040 19.013 1.00 25.40 O +ATOM 4963 CB GLN H 105 -8.629 -28.142 19.544 1.00 24.81 C +ATOM 4964 CG GLN H 105 -9.104 -29.526 19.038 1.00 24.95 C +ATOM 4965 CD GLN H 105 -8.779 -30.685 19.972 1.00 23.35 C +ATOM 4966 OE1 GLN H 105 -8.524 -30.498 21.159 1.00 24.48 O +ATOM 4967 NE2 GLN H 105 -8.807 -31.903 19.430 1.00 25.16 N +ATOM 4968 H GLN H 105 -8.973 -28.784 22.045 1.00 19.40 H +ATOM 4969 HA GLN H 105 -9.296 -26.342 20.484 1.00 20.93 H +ATOM 4970 HB3 GLN H 105 -7.645 -28.246 20.001 1.00 24.81 H +ATOM 4971 HB2 GLN H 105 -8.420 -27.500 18.688 1.00 24.81 H +ATOM 4972 HG3 GLN H 105 -8.670 -29.720 18.057 1.00 24.95 H +ATOM 4973 HG2 GLN H 105 -10.179 -29.496 18.860 1.00 24.95 H +ATOM 4974 HE22 GLN H 105 -8.601 -32.713 19.997 1.00 25.16 H +ATOM 4975 HE21 GLN H 105 -9.035 -32.016 18.452 1.00 25.16 H +ATOM 4976 N GLY H 106 -11.883 -28.085 20.968 1.00 19.16 N +ATOM 4977 CA GLY H 106 -13.294 -28.299 20.691 1.00 20.27 C +ATOM 4978 C GLY H 106 -13.538 -29.632 20.009 1.00 20.93 C +ATOM 4979 O GLY H 106 -12.679 -30.119 19.252 1.00 20.91 O +ATOM 4980 H GLY H 106 -11.535 -28.407 21.860 1.00 19.16 H +ATOM 4981 HA3 GLY H 106 -13.665 -27.494 20.057 1.00 20.27 H +ATOM 4982 HA2 GLY H 106 -13.857 -28.261 21.624 1.00 20.27 H +ATOM 4983 N THR H 107 -14.704 -30.219 20.293 1.00 18.71 N +ATOM 4984 CA THR H 107 -15.169 -31.453 19.657 1.00 17.66 C +ATOM 4985 C THR H 107 -16.549 -31.196 19.031 1.00 20.49 C +ATOM 4986 O THR H 107 -17.497 -30.794 19.723 1.00 20.26 O +ATOM 4987 CB THR H 107 -15.320 -32.615 20.693 1.00 20.39 C +ATOM 4988 OG1 THR H 107 -14.042 -32.963 21.233 1.00 23.84 O +ATOM 4989 CG2 THR H 107 -15.941 -33.859 20.060 1.00 22.50 C +ATOM 4990 H THR H 107 -15.320 -29.811 20.981 1.00 18.71 H +ATOM 4991 HA THR H 107 -14.466 -31.749 18.879 1.00 17.66 H +ATOM 4992 HB THR H 107 -15.963 -32.278 21.506 1.00 20.39 H +ATOM 4993 HG1 THR H 107 -13.591 -33.558 20.630 1.00 23.84 H +ATOM 4994 HG21 THR H 107 -16.029 -34.644 20.811 1.00 22.50 H +ATOM 4995 HG22 THR H 107 -16.930 -33.615 19.672 1.00 22.50 H +ATOM 4996 HG23 THR H 107 -15.307 -34.207 19.244 1.00 22.50 H +ATOM 4997 N LEU H 108 -16.664 -31.406 17.728 1.00 19.78 N +ATOM 4998 CA LEU H 108 -17.941 -31.166 17.076 1.00 20.31 C +ATOM 4999 C LEU H 108 -18.786 -32.434 17.131 1.00 20.82 C +ATOM 5000 O LEU H 108 -18.375 -33.505 16.644 1.00 18.13 O +ATOM 5001 CB LEU H 108 -17.766 -30.676 15.628 1.00 20.37 C +ATOM 5002 CG LEU H 108 -19.066 -30.429 14.832 1.00 23.13 C +ATOM 5003 CD1 LEU H 108 -19.834 -29.240 15.381 1.00 23.27 C +ATOM 5004 CD2 LEU H 108 -18.785 -30.201 13.363 1.00 23.21 C +ATOM 5005 H LEU H 108 -15.869 -31.730 17.197 1.00 19.78 H +ATOM 5006 HA LEU H 108 -18.463 -30.389 17.634 1.00 20.31 H +ATOM 5007 HB3 LEU H 108 -17.139 -31.382 15.083 1.00 20.37 H +ATOM 5008 HB2 LEU H 108 -17.165 -29.766 15.626 1.00 20.37 H +ATOM 5009 HG LEU H 108 -19.696 -31.314 14.925 1.00 23.13 H +ATOM 5010 HD11 LEU H 108 -20.743 -29.094 14.798 1.00 23.27 H +ATOM 5011 HD12 LEU H 108 -20.096 -29.426 16.422 1.00 23.27 H +ATOM 5012 HD13 LEU H 108 -19.214 -28.346 15.317 1.00 23.27 H +ATOM 5013 HD21 LEU H 108 -19.723 -30.031 12.835 1.00 23.21 H +ATOM 5014 HD22 LEU H 108 -18.140 -29.330 13.247 1.00 23.21 H +ATOM 5015 HD23 LEU H 108 -18.289 -31.078 12.947 1.00 23.21 H +ATOM 5016 N VAL H 109 -19.961 -32.300 17.735 1.00 16.24 N +ATOM 5017 CA VAL H 109 -20.928 -33.400 17.801 1.00 17.12 C +ATOM 5018 C VAL H 109 -22.104 -33.090 16.884 1.00 18.26 C +ATOM 5019 O VAL H 109 -22.744 -32.047 17.041 1.00 19.38 O +ATOM 5020 CB VAL H 109 -21.427 -33.653 19.271 1.00 19.20 C +ATOM 5021 CG1 VAL H 109 -22.499 -34.740 19.319 1.00 24.63 C +ATOM 5022 CG2 VAL H 109 -20.265 -34.010 20.187 1.00 17.99 C +ATOM 5023 H VAL H 109 -20.210 -31.421 18.166 1.00 16.24 H +ATOM 5024 HA VAL H 109 -20.442 -34.307 17.442 1.00 17.12 H +ATOM 5025 HB VAL H 109 -21.871 -32.728 19.638 1.00 19.20 H +ATOM 5026 HG11 VAL H 109 -22.821 -34.889 20.350 1.00 24.63 H +ATOM 5027 HG12 VAL H 109 -23.352 -34.436 18.713 1.00 24.63 H +ATOM 5028 HG13 VAL H 109 -22.090 -35.672 18.929 1.00 24.63 H +ATOM 5029 HG21 VAL H 109 -20.637 -34.180 21.197 1.00 17.99 H +ATOM 5030 HG22 VAL H 109 -19.779 -34.915 19.822 1.00 17.99 H +ATOM 5031 HG23 VAL H 109 -19.546 -33.191 20.198 1.00 17.99 H +ATOM 5032 N THR H 110 -22.382 -33.987 15.930 1.00 16.39 N +ATOM 5033 CA THR H 110 -23.544 -33.878 15.049 1.00 14.86 C +ATOM 5034 C THR H 110 -24.532 -34.998 15.358 1.00 18.27 C +ATOM 5035 O THR H 110 -24.205 -36.185 15.240 1.00 16.63 O +ATOM 5036 CB THR H 110 -23.122 -33.941 13.550 1.00 16.41 C +ATOM 5037 OG1 THR H 110 -22.148 -32.914 13.285 1.00 16.65 O +ATOM 5038 CG2 THR H 110 -24.346 -33.791 12.611 1.00 16.63 C +ATOM 5039 H THR H 110 -21.776 -34.784 15.794 1.00 16.39 H +ATOM 5040 HA THR H 110 -24.033 -32.921 15.234 1.00 14.86 H +ATOM 5041 HB THR H 110 -22.660 -34.910 13.362 1.00 16.41 H +ATOM 5042 HG1 THR H 110 -21.531 -33.222 12.617 1.00 16.65 H +ATOM 5043 HG21 THR H 110 -24.016 -33.839 11.573 1.00 16.63 H +ATOM 5044 HG22 THR H 110 -25.054 -34.597 12.805 1.00 16.63 H +ATOM 5045 HG23 THR H 110 -24.829 -32.831 12.794 1.00 16.63 H +ATOM 5046 N VAL H 111 -25.745 -34.618 15.758 1.00 19.81 N +ATOM 5047 CA VAL H 111 -26.795 -35.589 16.057 1.00 18.66 C +ATOM 5048 C VAL H 111 -27.625 -35.800 14.790 1.00 21.22 C +ATOM 5049 O VAL H 111 -28.250 -34.862 14.276 1.00 21.16 O +ATOM 5050 CB VAL H 111 -27.712 -35.119 17.225 1.00 21.30 C +ATOM 5051 CG1 VAL H 111 -28.800 -36.161 17.498 1.00 21.71 C +ATOM 5052 CG2 VAL H 111 -26.903 -34.869 18.480 1.00 19.35 C +ATOM 5053 H VAL H 111 -25.958 -33.636 15.862 1.00 19.81 H +ATOM 5054 HA VAL H 111 -26.330 -36.535 16.334 1.00 18.66 H +ATOM 5055 HB VAL H 111 -28.193 -34.186 16.932 1.00 21.30 H +ATOM 5056 HG11 VAL H 111 -29.434 -35.820 18.317 1.00 21.71 H +ATOM 5057 HG12 VAL H 111 -29.406 -36.297 16.602 1.00 21.71 H +ATOM 5058 HG13 VAL H 111 -28.336 -37.109 17.770 1.00 21.71 H +ATOM 5059 HG21 VAL H 111 -27.566 -34.542 19.281 1.00 19.35 H +ATOM 5060 HG22 VAL H 111 -26.400 -35.789 18.778 1.00 19.35 H +ATOM 5061 HG23 VAL H 111 -26.160 -34.096 18.286 1.00 19.35 H +ATOM 5062 N SER H 112 -27.604 -37.024 14.274 1.00 19.00 N +ATOM 5063 CA SER H 112 -28.281 -37.330 13.003 1.00 21.89 C +ATOM 5064 C SER H 112 -28.487 -38.816 12.877 1.00 20.34 C +ATOM 5065 O SER H 112 -27.659 -39.594 13.353 1.00 21.53 O +ATOM 5066 CB SER H 112 -27.447 -36.820 11.810 1.00 24.68 C +ATOM 5067 OG SER H 112 -27.977 -37.303 10.576 1.00 23.27 O +ATOM 5068 H SER H 112 -27.117 -37.767 14.755 1.00 19.00 H +ATOM 5069 HA SER H 112 -29.253 -36.836 12.992 1.00 21.89 H +ATOM 5070 HB3 SER H 112 -26.416 -37.156 11.918 1.00 24.68 H +ATOM 5071 HB2 SER H 112 -27.450 -35.730 11.805 1.00 24.68 H +ATOM 5072 HG SER H 112 -28.418 -36.586 10.114 1.00 23.27 H +ATOM 5073 N SER H 113 -29.597 -39.205 12.246 1.00 21.36 N +ATOM 5074 CA SER H 113 -29.892 -40.599 11.922 1.00 23.29 C +ATOM 5075 C SER H 113 -29.272 -41.048 10.586 1.00 24.72 C +ATOM 5076 O SER H 113 -29.301 -42.233 10.254 1.00 26.44 O +ATOM 5077 CB SER H 113 -31.412 -40.845 11.921 1.00 28.80 C +ATOM 5078 OG SER H 113 -32.081 -39.896 11.098 1.00 30.28 O +ATOM 5079 H SER H 113 -30.285 -38.521 11.967 1.00 21.36 H +ATOM 5080 HA SER H 113 -29.460 -41.217 12.709 1.00 23.29 H +ATOM 5081 HB3 SER H 113 -31.792 -40.773 12.940 1.00 28.80 H +ATOM 5082 HB2 SER H 113 -31.617 -41.851 11.555 1.00 28.80 H +ATOM 5083 HG SER H 113 -33.025 -40.068 11.113 1.00 30.28 H +ATOM 5084 N ALA H 114 -28.691 -40.108 9.842 1.00 21.57 N +ATOM 5085 CA ALA H 114 -28.052 -40.417 8.563 1.00 23.17 C +ATOM 5086 C ALA H 114 -26.701 -41.102 8.741 1.00 25.84 C +ATOM 5087 O ALA H 114 -26.004 -40.853 9.719 1.00 26.77 O +ATOM 5088 CB ALA H 114 -27.894 -39.173 7.733 1.00 21.65 C +ATOM 5089 H ALA H 114 -28.683 -39.148 10.157 1.00 21.57 H +ATOM 5090 HA ALA H 114 -28.704 -41.101 8.020 1.00 23.17 H +ATOM 5091 HB1 ALA H 114 -27.417 -39.426 6.786 1.00 21.65 H +ATOM 5092 HB2 ALA H 114 -28.874 -38.737 7.540 1.00 21.65 H +ATOM 5093 HB3 ALA H 114 -27.276 -38.453 8.270 1.00 21.65 H +ATOM 5094 N SER H 115 -26.347 -41.966 7.788 1.00 24.58 N +ATOM 5095 CA SER H 115 -25.075 -42.684 7.820 1.00 26.63 C +ATOM 5096 C SER H 115 -23.937 -41.744 7.480 1.00 23.73 C +ATOM 5097 O SER H 115 -24.117 -40.793 6.711 1.00 22.76 O +ATOM 5098 CB SER H 115 -25.091 -43.860 6.839 1.00 28.87 C +ATOM 5099 OG SER H 115 -26.025 -44.840 7.248 1.00 37.67 O +ATOM 5100 H SER H 115 -26.967 -42.142 7.010 1.00 24.58 H +ATOM 5101 HA SER H 115 -24.918 -43.072 8.827 1.00 26.63 H +ATOM 5102 HB3 SER H 115 -24.097 -44.304 6.789 1.00 28.87 H +ATOM 5103 HB2 SER H 115 -25.355 -43.500 5.845 1.00 28.87 H +ATOM 5104 HG SER H 115 -26.021 -45.568 6.622 1.00 37.67 H +ATOM 5105 N THR H 116 -22.770 -41.985 8.072 1.00 21.39 N +ATOM 5106 CA THR H 116 -21.591 -41.243 7.681 1.00 21.27 C +ATOM 5107 C THR H 116 -21.231 -41.594 6.237 1.00 22.85 C +ATOM 5108 O THR H 116 -21.475 -42.726 5.777 1.00 19.75 O +ATOM 5109 CB THR H 116 -20.368 -41.499 8.616 1.00 20.54 C +ATOM 5110 OG1 THR H 116 -19.367 -40.510 8.366 1.00 21.99 O +ATOM 5111 CG2 THR H 116 -19.775 -42.896 8.418 1.00 19.23 C +ATOM 5112 H THR H 116 -22.706 -42.687 8.796 1.00 21.39 H +ATOM 5113 HA THR H 116 -21.831 -40.181 7.721 1.00 21.27 H +ATOM 5114 HB THR H 116 -20.697 -41.405 9.651 1.00 20.54 H +ATOM 5115 HG1 THR H 116 -19.728 -39.638 8.541 1.00 21.99 H +ATOM 5116 HG21 THR H 116 -18.927 -43.030 9.089 1.00 19.23 H +ATOM 5117 HG22 THR H 116 -20.533 -43.648 8.638 1.00 19.23 H +ATOM 5118 HG23 THR H 116 -19.442 -43.007 7.386 1.00 19.23 H +ATOM 5119 N LYS H 117 -20.681 -40.621 5.522 1.00 19.97 N +ATOM 5120 CA LYS H 117 -20.083 -40.883 4.213 1.00 24.67 C +ATOM 5121 C LYS H 117 -18.722 -40.213 4.122 1.00 21.22 C +ATOM 5122 O LYS H 117 -18.574 -39.032 4.444 1.00 21.51 O +ATOM 5123 CB LYS H 117 -20.986 -40.409 3.068 1.00 25.35 C +ATOM 5124 CG LYS H 117 -20.344 -40.641 1.696 1.00 32.42 C +ATOM 5125 CD LYS H 117 -21.294 -40.370 0.537 1.00 36.25 C +ATOM 5126 CE LYS H 117 -20.629 -40.737 -0.790 1.00 41.14 C +ATOM 5127 NZ LYS H 117 -19.249 -40.150 -0.898 1.00 44.46 N +ATOM 5128 H LYS H 117 -20.669 -39.676 5.879 1.00 19.97 H +ATOM 5129 HA LYS H 117 -19.941 -41.959 4.112 1.00 24.67 H +ATOM 5130 HB3 LYS H 117 -21.202 -39.348 3.192 1.00 25.35 H +ATOM 5131 HB2 LYS H 117 -21.939 -40.936 3.116 1.00 25.35 H +ATOM 5132 HG3 LYS H 117 -19.982 -41.667 1.635 1.00 32.42 H +ATOM 5133 HG2 LYS H 117 -19.462 -40.008 1.597 1.00 32.42 H +ATOM 5134 HD3 LYS H 117 -21.564 -39.314 0.528 1.00 36.25 H +ATOM 5135 HD2 LYS H 117 -22.200 -40.962 0.665 1.00 36.25 H +ATOM 5136 HE3 LYS H 117 -21.242 -40.376 -1.615 1.00 41.14 H +ATOM 5137 HE2 LYS H 117 -20.570 -41.822 -0.878 1.00 41.14 H +ATOM 5138 HZ1 LYS H 117 -19.224 -39.258 -0.424 1.00 44.46 H +ATOM 5139 HZ2 LYS H 117 -18.582 -40.776 -0.471 1.00 44.46 H +ATOM 5140 HZ3 LYS H 117 -19.013 -40.020 -1.871 1.00 44.46 H +ATOM 5141 N GLY H 118 -17.718 -40.975 3.693 1.00 18.11 N +ATOM 5142 CA GLY H 118 -16.374 -40.420 3.528 1.00 21.08 C +ATOM 5143 C GLY H 118 -16.237 -39.668 2.217 1.00 21.28 C +ATOM 5144 O GLY H 118 -16.923 -39.990 1.247 1.00 23.50 O +ATOM 5145 H GLY H 118 -17.879 -41.948 3.477 1.00 18.11 H +ATOM 5146 HA3 GLY H 118 -15.642 -41.227 3.562 1.00 21.08 H +ATOM 5147 HA2 GLY H 118 -16.155 -39.747 4.357 1.00 21.08 H +ATOM 5148 N PRO H 119 -15.340 -38.671 2.175 1.00 23.39 N +ATOM 5149 CA PRO H 119 -15.172 -37.839 0.984 1.00 24.49 C +ATOM 5150 C PRO H 119 -14.336 -38.486 -0.126 1.00 26.48 C +ATOM 5151 O PRO H 119 -13.527 -39.395 0.137 1.00 22.58 O +ATOM 5152 CB PRO H 119 -14.426 -36.616 1.529 1.00 25.28 C +ATOM 5153 CG PRO H 119 -13.606 -37.154 2.663 1.00 21.80 C +ATOM 5154 CD PRO H 119 -14.455 -38.241 3.279 1.00 23.32 C +ATOM 5155 HA PRO H 119 -16.146 -37.541 0.595 1.00 24.49 H +ATOM 5156 HB3 PRO H 119 -15.147 -35.896 1.915 1.00 25.28 H +ATOM 5157 HB2 PRO H 119 -13.763 -36.225 0.758 1.00 25.28 H +ATOM 5158 HG3 PRO H 119 -13.442 -36.365 3.396 1.00 21.80 H +ATOM 5159 HG2 PRO H 119 -12.688 -37.591 2.270 1.00 21.80 H +ATOM 5160 HD2 PRO H 119 -13.816 -39.074 3.574 1.00 23.32 H +ATOM 5161 HD3 PRO H 119 -15.059 -37.816 4.081 1.00 23.32 H +ATOM 5162 N SER H 120 -14.560 -38.021 -1.355 1.00 22.02 N +ATOM 5163 CA SER H 120 -13.650 -38.260 -2.463 1.00 21.43 C +ATOM 5164 C SER H 120 -12.739 -37.037 -2.534 1.00 21.65 C +ATOM 5165 O SER H 120 -13.194 -35.918 -2.325 1.00 29.48 O +ATOM 5166 CB SER H 120 -14.418 -38.384 -3.774 1.00 27.06 C +ATOM 5167 OG SER H 120 -15.288 -39.499 -3.756 1.00 32.66 O +ATOM 5168 H SER H 120 -15.390 -37.478 -1.546 1.00 22.02 H +ATOM 5169 HA SER H 120 -13.062 -39.160 -2.282 1.00 21.43 H +ATOM 5170 HB3 SER H 120 -13.713 -38.487 -4.599 1.00 27.06 H +ATOM 5171 HB2 SER H 120 -14.996 -37.476 -3.943 1.00 27.06 H +ATOM 5172 HG SER H 120 -15.920 -39.401 -3.040 1.00 32.66 H +ATOM 5173 N VAL H 121 -11.462 -37.251 -2.824 1.00 20.63 N +ATOM 5174 CA VAL H 121 -10.500 -36.133 -2.920 1.00 20.41 C +ATOM 5175 C VAL H 121 -9.962 -36.088 -4.344 1.00 25.13 C +ATOM 5176 O VAL H 121 -9.417 -37.098 -4.838 1.00 22.71 O +ATOM 5177 CB VAL H 121 -9.343 -36.254 -1.877 1.00 24.05 C +ATOM 5178 CG1 VAL H 121 -8.376 -35.070 -1.987 1.00 24.74 C +ATOM 5179 CG2 VAL H 121 -9.903 -36.338 -0.455 1.00 25.44 C +ATOM 5180 H VAL H 121 -11.131 -38.192 -2.984 1.00 20.63 H +ATOM 5181 HA VAL H 121 -11.036 -35.204 -2.728 1.00 20.41 H +ATOM 5182 HB VAL H 121 -8.789 -37.170 -2.083 1.00 24.05 H +ATOM 5183 HG11 VAL H 121 -7.581 -35.180 -1.250 1.00 24.74 H +ATOM 5184 HG12 VAL H 121 -7.943 -35.046 -2.987 1.00 24.74 H +ATOM 5185 HG13 VAL H 121 -8.916 -34.141 -1.803 1.00 24.74 H +ATOM 5186 HG21 VAL H 121 -9.081 -36.422 0.256 1.00 25.44 H +ATOM 5187 HG22 VAL H 121 -10.480 -35.439 -0.238 1.00 25.44 H +ATOM 5188 HG23 VAL H 121 -10.547 -37.213 -0.369 1.00 25.44 H +ATOM 5189 N PHE H 122 -10.141 -34.935 -5.000 1.00 21.06 N +ATOM 5190 CA PHE H 122 -9.659 -34.706 -6.374 1.00 21.73 C +ATOM 5191 C PHE H 122 -8.672 -33.552 -6.433 1.00 18.73 C +ATOM 5192 O PHE H 122 -8.834 -32.554 -5.714 1.00 21.80 O +ATOM 5193 CB PHE H 122 -10.818 -34.414 -7.335 1.00 20.75 C +ATOM 5194 CG PHE H 122 -11.890 -35.468 -7.318 1.00 22.11 C +ATOM 5195 CD1 PHE H 122 -11.617 -36.759 -7.771 1.00 22.24 C +ATOM 5196 CD2 PHE H 122 -13.150 -35.184 -6.803 1.00 20.22 C +ATOM 5197 CE1 PHE H 122 -12.594 -37.748 -7.736 1.00 23.99 C +ATOM 5198 CE2 PHE H 122 -14.133 -36.169 -6.769 1.00 21.35 C +ATOM 5199 CZ PHE H 122 -13.851 -37.448 -7.240 1.00 20.81 C +ATOM 5200 H PHE H 122 -10.627 -34.170 -4.554 1.00 21.06 H +ATOM 5201 HA PHE H 122 -9.151 -35.609 -6.714 1.00 21.73 H +ATOM 5202 HB3 PHE H 122 -10.430 -34.309 -8.348 1.00 20.75 H +ATOM 5203 HB2 PHE H 122 -11.257 -33.447 -7.089 1.00 20.75 H +ATOM 5204 HD1 PHE H 122 -10.637 -37.001 -8.155 1.00 22.24 H +ATOM 5205 HD2 PHE H 122 -13.370 -34.196 -6.427 1.00 20.22 H +ATOM 5206 HE1 PHE H 122 -12.369 -38.742 -8.094 1.00 23.99 H +ATOM 5207 HE2 PHE H 122 -15.113 -35.940 -6.377 1.00 21.35 H +ATOM 5208 HZ PHE H 122 -14.618 -38.208 -7.217 1.00 20.81 H +ATOM 5209 N PRO H 123 -7.651 -33.664 -7.302 1.00 21.85 N +ATOM 5210 CA PRO H 123 -6.672 -32.586 -7.419 1.00 21.01 C +ATOM 5211 C PRO H 123 -7.227 -31.367 -8.175 1.00 22.70 C +ATOM 5212 O PRO H 123 -8.045 -31.516 -9.100 1.00 20.66 O +ATOM 5213 CB PRO H 123 -5.530 -33.247 -8.210 1.00 23.32 C +ATOM 5214 CG PRO H 123 -6.253 -34.261 -9.082 1.00 25.64 C +ATOM 5215 CD PRO H 123 -7.348 -34.797 -8.209 1.00 25.28 C +ATOM 5216 HA PRO H 123 -6.321 -32.288 -6.431 1.00 21.01 H +ATOM 5217 HB3 PRO H 123 -4.871 -33.772 -7.519 1.00 23.32 H +ATOM 5218 HB2 PRO H 123 -5.054 -32.501 -8.846 1.00 23.32 H +ATOM 5219 HG3 PRO H 123 -5.568 -35.069 -9.340 1.00 25.64 H +ATOM 5220 HG2 PRO H 123 -6.692 -33.752 -9.940 1.00 25.64 H +ATOM 5221 HD2 PRO H 123 -8.224 -35.012 -8.821 1.00 25.28 H +ATOM 5222 HD3 PRO H 123 -6.965 -35.634 -7.624 1.00 25.28 H +ATOM 5223 N LEU H 124 -6.812 -30.176 -7.754 1.00 21.77 N +ATOM 5224 CA LEU H 124 -7.013 -28.951 -8.536 1.00 19.59 C +ATOM 5225 C LEU H 124 -5.617 -28.548 -9.025 1.00 19.94 C +ATOM 5226 O LEU H 124 -4.875 -27.873 -8.329 1.00 20.37 O +ATOM 5227 CB LEU H 124 -7.657 -27.851 -7.687 1.00 19.64 C +ATOM 5228 CG LEU H 124 -9.074 -28.135 -7.171 1.00 20.51 C +ATOM 5229 CD1 LEU H 124 -9.445 -27.106 -6.111 1.00 21.09 C +ATOM 5230 CD2 LEU H 124 -10.103 -28.111 -8.330 1.00 24.84 C +ATOM 5231 H LEU H 124 -6.339 -30.091 -6.866 1.00 21.77 H +ATOM 5232 HA LEU H 124 -7.650 -29.168 -9.394 1.00 19.59 H +ATOM 5233 HB3 LEU H 124 -7.660 -26.918 -8.250 1.00 19.64 H +ATOM 5234 HB2 LEU H 124 -7.007 -27.621 -6.843 1.00 19.64 H +ATOM 5235 HG LEU H 124 -9.087 -29.125 -6.715 1.00 20.51 H +ATOM 5236 HD11 LEU H 124 -10.452 -27.308 -5.745 1.00 21.09 H +ATOM 5237 HD12 LEU H 124 -8.739 -27.166 -5.283 1.00 21.09 H +ATOM 5238 HD13 LEU H 124 -9.411 -26.107 -6.546 1.00 21.09 H +ATOM 5239 HD21 LEU H 124 -11.099 -28.315 -7.937 1.00 24.84 H +ATOM 5240 HD22 LEU H 124 -10.094 -27.129 -8.804 1.00 24.84 H +ATOM 5241 HD23 LEU H 124 -9.840 -28.871 -9.065 1.00 24.84 H +ATOM 5242 N ALA H 125 -5.255 -29.038 -10.203 1.00 21.86 N +ATOM 5243 CA ALA H 125 -3.877 -28.961 -10.676 1.00 24.09 C +ATOM 5244 C ALA H 125 -3.475 -27.533 -11.045 1.00 21.30 C +ATOM 5245 O ALA H 125 -4.263 -26.787 -11.635 1.00 21.59 O +ATOM 5246 CB ALA H 125 -3.660 -29.914 -11.877 1.00 23.09 C +ATOM 5247 H ALA H 125 -5.941 -29.479 -10.799 1.00 21.86 H +ATOM 5248 HA ALA H 125 -3.227 -29.292 -9.866 1.00 24.09 H +ATOM 5249 HB1 ALA H 125 -2.626 -29.843 -12.216 1.00 23.09 H +ATOM 5250 HB2 ALA H 125 -3.872 -30.939 -11.571 1.00 23.09 H +ATOM 5251 HB3 ALA H 125 -4.329 -29.632 -12.690 1.00 23.09 H +ATOM 5252 N PRO H 126 -2.235 -27.146 -10.706 1.00 23.26 N +ATOM 5253 CA PRO H 126 -1.796 -25.865 -11.261 1.00 23.74 C +ATOM 5254 C PRO H 126 -1.640 -26.067 -12.774 1.00 29.39 C +ATOM 5255 O PRO H 126 -1.084 -27.080 -13.204 1.00 30.36 O +ATOM 5256 CB PRO H 126 -0.433 -25.621 -10.585 1.00 24.79 C +ATOM 5257 CG PRO H 126 0.061 -26.989 -10.185 1.00 25.80 C +ATOM 5258 CD PRO H 126 -1.185 -27.823 -9.913 1.00 24.07 C +ATOM 5259 HA PRO H 126 -2.503 -25.067 -11.035 1.00 23.74 H +ATOM 5260 HB3 PRO H 126 -0.576 -25.013 -9.692 1.00 24.79 H +ATOM 5261 HB2 PRO H 126 0.256 -25.185 -11.308 1.00 24.79 H +ATOM 5262 HG3 PRO H 126 0.649 -26.909 -9.271 1.00 25.80 H +ATOM 5263 HG2 PRO H 126 0.618 -27.429 -11.012 1.00 25.80 H +ATOM 5264 HD2 PRO H 126 -1.035 -28.831 -10.300 1.00 24.07 H +ATOM 5265 HD3 PRO H 126 -1.436 -27.760 -8.854 1.00 24.07 H +ATOM 5266 N SER H 127 -2.175 -25.140 -13.563 1.00 33.83 N +ATOM 5267 CA SER H 127 -2.068 -25.199 -15.026 1.00 39.30 C +ATOM 5268 C SER H 127 -1.855 -23.796 -15.564 1.00 40.61 C +ATOM 5269 O SER H 127 -1.755 -22.843 -14.792 1.00 39.27 O +ATOM 5270 CB SER H 127 -3.341 -25.793 -15.649 1.00 42.23 C +ATOM 5271 OG SER H 127 -4.383 -24.827 -15.721 1.00 39.64 O +ATOM 5272 H SER H 127 -2.676 -24.361 -13.160 1.00 33.83 H +ATOM 5273 HA SER H 127 -1.214 -25.820 -15.297 1.00 39.30 H +ATOM 5274 HB3 SER H 127 -3.674 -26.642 -15.053 1.00 42.23 H +ATOM 5275 HB2 SER H 127 -3.117 -26.161 -16.650 1.00 42.23 H +ATOM 5276 HG SER H 127 -5.234 -25.272 -15.711 1.00 39.64 H +ATOM 5277 N SER H 128 -1.828 -23.663 -16.889 1.00 43.84 N +ATOM 5278 CA SER H 128 -1.733 -22.343 -17.513 1.00 45.57 C +ATOM 5279 C SER H 128 -2.991 -21.476 -17.314 1.00 43.50 C +ATOM 5280 O SER H 128 -2.973 -20.283 -17.631 1.00 44.63 O +ATOM 5281 CB SER H 128 -1.397 -22.470 -18.999 1.00 48.42 C +ATOM 5282 OG SER H 128 -0.810 -21.271 -19.463 1.00 54.24 O +ATOM 5283 H SER H 128 -1.873 -24.481 -17.480 1.00 43.84 H +ATOM 5284 HA SER H 128 -0.903 -21.821 -17.038 1.00 45.57 H +ATOM 5285 HB3 SER H 128 -2.309 -22.669 -19.562 1.00 48.42 H +ATOM 5286 HB2 SER H 128 -0.700 -23.295 -19.144 1.00 48.42 H +ATOM 5287 HG SER H 128 -1.425 -20.544 -19.338 1.00 54.24 H +ATOM 5288 N LYS H 129 -4.062 -22.077 -16.781 1.00 39.99 N +ATOM 5289 CA LYS H 129 -5.330 -21.366 -16.489 1.00 38.60 C +ATOM 5290 C LYS H 129 -5.431 -20.922 -15.015 1.00 36.23 C +ATOM 5291 O LYS H 129 -6.409 -20.239 -14.595 1.00 23.62 O +ATOM 5292 CB LYS H 129 -6.543 -22.227 -16.877 1.00 41.32 C +ATOM 5293 CG LYS H 129 -6.608 -22.649 -18.351 1.00 43.96 C +ATOM 5294 CD LYS H 129 -6.534 -21.464 -19.314 1.00 48.66 C +ATOM 5295 CE LYS H 129 -6.373 -21.943 -20.752 1.00 52.87 C +ATOM 5296 NZ LYS H 129 -6.147 -20.813 -21.692 1.00 56.28 N +ATOM 5297 H LYS H 129 -4.030 -23.062 -16.558 1.00 39.99 H +ATOM 5298 HA LYS H 129 -5.353 -20.468 -17.106 1.00 38.60 H +ATOM 5299 HB3 LYS H 129 -7.459 -21.698 -16.613 1.00 41.32 H +ATOM 5300 HB2 LYS H 129 -6.570 -23.116 -16.246 1.00 41.32 H +ATOM 5301 HG3 LYS H 129 -7.530 -23.203 -18.529 1.00 43.96 H +ATOM 5302 HG2 LYS H 129 -5.794 -23.341 -18.566 1.00 43.96 H +ATOM 5303 HD3 LYS H 129 -5.689 -20.831 -19.046 1.00 48.66 H +ATOM 5304 HD2 LYS H 129 -7.444 -20.870 -19.229 1.00 48.66 H +ATOM 5305 HE3 LYS H 129 -7.265 -22.492 -21.053 1.00 52.87 H +ATOM 5306 HE2 LYS H 129 -5.535 -22.637 -20.811 1.00 52.87 H +ATOM 5307 HZ1 LYS H 129 -5.307 -20.318 -21.428 1.00 56.28 H +ATOM 5308 HZ2 LYS H 129 -6.046 -21.171 -22.631 1.00 56.28 H +ATOM 5309 HZ3 LYS H 129 -6.935 -20.182 -21.656 1.00 56.28 H +ATOM 5310 N SER H 130 -4.416 -21.317 -14.237 1.00 36.70 N +ATOM 5311 CA SER H 130 -4.289 -20.887 -12.843 1.00 35.48 C +ATOM 5312 C SER H 130 -2.926 -20.221 -12.495 1.00 41.19 C +ATOM 5313 O SER H 130 -2.283 -20.591 -11.500 1.00 38.35 O +ATOM 5314 CB SER H 130 -4.685 -22.019 -11.860 1.00 39.35 C +ATOM 5315 OG SER H 130 -3.928 -23.204 -12.031 1.00 35.78 O +ATOM 5316 H SER H 130 -3.705 -21.932 -14.607 1.00 36.70 H +ATOM 5317 HA SER H 130 -5.038 -20.107 -12.708 1.00 35.48 H +ATOM 5318 HB3 SER H 130 -5.744 -22.246 -11.978 1.00 39.35 H +ATOM 5319 HB2 SER H 130 -4.574 -21.664 -10.836 1.00 39.35 H +ATOM 5320 HG SER H 130 -3.219 -23.228 -11.384 1.00 35.78 H +ATOM 5321 N THR H 131 -2.538 -19.214 -13.299 1.00 43.18 N +ATOM 5322 CA THR H 131 -1.337 -18.356 -13.063 1.00 46.37 C +ATOM 5323 C THR H 131 -1.581 -16.818 -13.062 1.00 46.12 C +ATOM 5324 O THR H 131 -2.293 -16.282 -13.921 1.00 48.55 O +ATOM 5325 CB THR H 131 -0.187 -18.686 -14.039 1.00 48.36 C +ATOM 5326 OG1 THR H 131 0.935 -17.830 -13.769 1.00 49.67 O +ATOM 5327 CG2 THR H 131 -0.631 -18.513 -15.488 1.00 45.03 C +ATOM 5328 H THR H 131 -3.072 -18.995 -14.128 1.00 43.18 H +ATOM 5329 HA THR H 131 -0.973 -18.608 -12.067 1.00 46.37 H +ATOM 5330 HB THR H 131 0.117 -19.722 -13.886 1.00 48.36 H +ATOM 5331 HG1 THR H 131 1.037 -17.725 -12.820 1.00 49.67 H +ATOM 5332 HG21 THR H 131 0.198 -18.752 -16.154 1.00 45.03 H +ATOM 5333 HG22 THR H 131 -1.467 -19.182 -15.695 1.00 45.03 H +ATOM 5334 HG23 THR H 131 -0.943 -17.482 -15.652 1.00 45.03 H +ATOM 5335 N SER H 132 -0.949 -16.121 -12.113 1.00 39.67 N +ATOM 5336 CA SER H 132 -1.260 -14.720 -11.806 1.00 36.01 C +ATOM 5337 C SER H 132 -0.052 -13.961 -11.231 1.00 34.29 C +ATOM 5338 O SER H 132 0.311 -14.141 -10.073 1.00 28.59 O +ATOM 5339 CB SER H 132 -2.444 -14.649 -10.827 1.00 37.37 C +ATOM 5340 OG SER H 132 -2.699 -13.325 -10.384 1.00 39.81 O +ATOM 5341 H SER H 132 -0.219 -16.557 -11.568 1.00 39.67 H +ATOM 5342 HA SER H 132 -1.558 -14.229 -12.733 1.00 36.01 H +ATOM 5343 HB3 SER H 132 -2.241 -15.286 -9.966 1.00 37.37 H +ATOM 5344 HB2 SER H 132 -3.337 -15.048 -11.308 1.00 37.37 H +ATOM 5345 HG SER H 132 -3.254 -13.350 -9.601 1.00 39.81 H +ATOM 5346 N GLY H 133 0.558 -13.103 -12.044 1.00 33.90 N +ATOM 5347 CA GLY H 133 1.740 -12.340 -11.632 1.00 30.90 C +ATOM 5348 C GLY H 133 2.912 -13.213 -11.196 1.00 23.70 C +ATOM 5349 O GLY H 133 3.586 -12.886 -10.228 1.00 25.31 O +ATOM 5350 H GLY H 133 0.209 -12.959 -12.981 1.00 33.90 H +ATOM 5351 HA3 GLY H 133 1.470 -11.665 -10.820 1.00 30.90 H +ATOM 5352 HA2 GLY H 133 2.056 -11.693 -12.450 1.00 30.90 H +ATOM 5353 N GLY H 134 3.133 -14.325 -11.898 1.00 23.43 N +ATOM 5354 CA GLY H 134 4.195 -15.295 -11.557 1.00 19.99 C +ATOM 5355 C GLY H 134 3.846 -16.275 -10.430 1.00 20.69 C +ATOM 5356 O GLY H 134 4.713 -16.999 -9.928 1.00 22.19 O +ATOM 5357 H GLY H 134 2.561 -14.536 -12.704 1.00 23.43 H +ATOM 5358 HA3 GLY H 134 5.106 -14.756 -11.296 1.00 19.99 H +ATOM 5359 HA2 GLY H 134 4.471 -15.856 -12.450 1.00 19.99 H +ATOM 5360 N THR H 135 2.592 -16.295 -10.009 1.00 21.96 N +ATOM 5361 CA THR H 135 2.139 -17.255 -8.986 1.00 21.68 C +ATOM 5362 C THR H 135 1.202 -18.272 -9.629 1.00 26.90 C +ATOM 5363 O THR H 135 0.602 -17.993 -10.668 1.00 25.16 O +ATOM 5364 CB THR H 135 1.432 -16.564 -7.803 1.00 27.93 C +ATOM 5365 OG1 THR H 135 0.185 -16.017 -8.239 1.00 27.71 O +ATOM 5366 CG2 THR H 135 2.297 -15.448 -7.237 1.00 25.84 C +ATOM 5367 H THR H 135 1.921 -15.643 -10.390 1.00 21.96 H +ATOM 5368 HA THR H 135 3.011 -17.785 -8.603 1.00 21.68 H +ATOM 5369 HB THR H 135 1.244 -17.300 -7.021 1.00 27.93 H +ATOM 5370 HG1 THR H 135 0.343 -15.374 -8.934 1.00 27.71 H +ATOM 5371 HG21 THR H 135 1.779 -14.974 -6.403 1.00 25.84 H +ATOM 5372 HG22 THR H 135 3.243 -15.862 -6.888 1.00 25.84 H +ATOM 5373 HG23 THR H 135 2.489 -14.707 -8.013 1.00 25.84 H +ATOM 5374 N ALA H 136 1.100 -19.452 -9.023 1.00 20.57 N +ATOM 5375 CA ALA H 136 0.217 -20.491 -9.495 1.00 20.33 C +ATOM 5376 C ALA H 136 -0.660 -20.859 -8.330 1.00 23.52 C +ATOM 5377 O ALA H 136 -0.209 -20.850 -7.177 1.00 24.34 O +ATOM 5378 CB ALA H 136 1.028 -21.719 -9.977 1.00 20.29 C +ATOM 5379 H ALA H 136 1.653 -19.647 -8.201 1.00 20.57 H +ATOM 5380 HA ALA H 136 -0.396 -20.111 -10.312 1.00 20.33 H +ATOM 5381 HB1 ALA H 136 0.344 -22.491 -10.329 1.00 20.29 H +ATOM 5382 HB2 ALA H 136 1.689 -21.422 -10.791 1.00 20.29 H +ATOM 5383 HB3 ALA H 136 1.622 -22.110 -9.151 1.00 20.29 H +ATOM 5384 N ALA H 137 -1.913 -21.177 -8.621 1.00 21.46 N +ATOM 5385 CA ALA H 137 -2.807 -21.684 -7.595 1.00 17.95 C +ATOM 5386 C ALA H 137 -3.041 -23.166 -7.831 1.00 19.75 C +ATOM 5387 O ALA H 137 -3.105 -23.633 -8.983 1.00 19.22 O +ATOM 5388 CB ALA H 137 -4.110 -20.899 -7.570 1.00 16.16 C +ATOM 5389 H ALA H 137 -2.256 -21.068 -9.565 1.00 21.46 H +ATOM 5390 HA ALA H 137 -2.319 -21.565 -6.628 1.00 17.95 H +ATOM 5391 HB1 ALA H 137 -4.761 -21.299 -6.793 1.00 16.16 H +ATOM 5392 HB2 ALA H 137 -3.899 -19.850 -7.362 1.00 16.16 H +ATOM 5393 HB3 ALA H 137 -4.605 -20.984 -8.537 1.00 16.16 H +ATOM 5394 N LEU H 138 -3.120 -23.915 -6.733 1.00 19.89 N +ATOM 5395 CA LEU H 138 -3.421 -25.342 -6.802 1.00 19.26 C +ATOM 5396 C LEU H 138 -4.246 -25.717 -5.591 1.00 21.19 C +ATOM 5397 O LEU H 138 -4.378 -24.922 -4.659 1.00 19.54 O +ATOM 5398 CB LEU H 138 -2.138 -26.179 -6.887 1.00 19.72 C +ATOM 5399 CG LEU H 138 -1.114 -26.018 -5.753 1.00 21.49 C +ATOM 5400 CD1 LEU H 138 -1.294 -27.136 -4.733 1.00 24.20 C +ATOM 5401 CD2 LEU H 138 0.310 -26.013 -6.295 1.00 26.05 C +ATOM 5402 H LEU H 138 -2.970 -23.498 -5.825 1.00 19.89 H +ATOM 5403 HA LEU H 138 -4.015 -25.528 -7.697 1.00 19.26 H +ATOM 5404 HB3 LEU H 138 -1.648 -25.987 -7.842 1.00 19.72 H +ATOM 5405 HB2 LEU H 138 -2.403 -27.232 -6.983 1.00 19.72 H +ATOM 5406 HG LEU H 138 -1.297 -25.065 -5.256 1.00 21.49 H +ATOM 5407 HD11 LEU H 138 -0.566 -27.017 -3.931 1.00 24.20 H +ATOM 5408 HD12 LEU H 138 -2.301 -27.091 -4.318 1.00 24.20 H +ATOM 5409 HD13 LEU H 138 -1.144 -28.100 -5.219 1.00 24.20 H +ATOM 5410 HD21 LEU H 138 1.013 -25.898 -5.470 1.00 26.05 H +ATOM 5411 HD22 LEU H 138 0.506 -26.953 -6.810 1.00 26.05 H +ATOM 5412 HD23 LEU H 138 0.431 -25.185 -6.993 1.00 26.05 H +ATOM 5413 N GLY H 139 -4.821 -26.912 -5.597 1.00 18.46 N +ATOM 5414 CA GLY H 139 -5.578 -27.315 -4.424 1.00 20.63 C +ATOM 5415 C GLY H 139 -6.150 -28.708 -4.474 1.00 16.36 C +ATOM 5416 O GLY H 139 -5.729 -29.546 -5.275 1.00 17.07 O +ATOM 5417 H GLY H 139 -4.726 -27.514 -6.402 1.00 18.46 H +ATOM 5418 HA3 GLY H 139 -6.383 -26.601 -4.252 1.00 20.63 H +ATOM 5419 HA2 GLY H 139 -4.951 -27.215 -3.538 1.00 20.63 H +ATOM 5420 N CYS H 140 -7.127 -28.947 -3.597 1.00 18.48 N +ATOM 5421 CA CYS H 140 -7.830 -30.219 -3.547 1.00 19.02 C +ATOM 5422 C CYS H 140 -9.298 -29.932 -3.378 1.00 21.69 C +ATOM 5423 O CYS H 140 -9.666 -29.071 -2.582 1.00 20.66 O +ATOM 5424 CB CYS H 140 -7.324 -31.103 -2.392 1.00 22.82 C +ATOM 5425 SG CYS H 140 -5.724 -31.868 -2.770 1.00 25.88 S +ATOM 5426 H CYS H 140 -7.401 -28.232 -2.938 1.00 18.48 H +ATOM 5427 HA CYS H 140 -7.678 -30.745 -4.489 1.00 19.02 H +ATOM 5428 HB3 CYS H 140 -8.058 -31.882 -2.183 1.00 22.82 H +ATOM 5429 HB2 CYS H 140 -7.233 -30.501 -1.488 1.00 22.82 H +ATOM 5430 N LEU H 141 -10.108 -30.656 -4.142 1.00 21.31 N +ATOM 5431 CA LEU H 141 -11.549 -30.657 -3.993 1.00 23.04 C +ATOM 5432 C LEU H 141 -11.949 -31.859 -3.133 1.00 21.37 C +ATOM 5433 O LEU H 141 -11.621 -33.016 -3.447 1.00 24.72 O +ATOM 5434 CB LEU H 141 -12.203 -30.729 -5.376 1.00 22.90 C +ATOM 5435 CG LEU H 141 -13.727 -30.834 -5.403 1.00 22.86 C +ATOM 5436 CD1 LEU H 141 -14.384 -29.581 -4.822 1.00 22.65 C +ATOM 5437 CD2 LEU H 141 -14.207 -31.092 -6.830 1.00 23.41 C +ATOM 5438 H LEU H 141 -9.725 -31.243 -4.870 1.00 21.31 H +ATOM 5439 HA LEU H 141 -11.860 -29.739 -3.495 1.00 23.04 H +ATOM 5440 HB3 LEU H 141 -11.776 -31.563 -5.932 1.00 22.90 H +ATOM 5441 HB2 LEU H 141 -11.892 -29.867 -5.966 1.00 22.90 H +ATOM 5442 HG LEU H 141 -14.019 -31.686 -4.788 1.00 22.86 H +ATOM 5443 HD11 LEU H 141 -15.468 -29.689 -4.857 1.00 22.65 H +ATOM 5444 HD12 LEU H 141 -14.065 -29.449 -3.788 1.00 22.65 H +ATOM 5445 HD13 LEU H 141 -14.088 -28.710 -5.407 1.00 22.65 H +ATOM 5446 HD21 LEU H 141 -15.294 -31.166 -6.840 1.00 23.41 H +ATOM 5447 HD22 LEU H 141 -13.893 -30.270 -7.474 1.00 23.41 H +ATOM 5448 HD23 LEU H 141 -13.777 -32.024 -7.196 1.00 23.41 H +ATOM 5449 N VAL H 142 -12.646 -31.582 -2.038 1.00 20.67 N +ATOM 5450 CA VAL H 142 -13.053 -32.629 -1.099 1.00 23.46 C +ATOM 5451 C VAL H 142 -14.575 -32.747 -1.170 1.00 22.02 C +ATOM 5452 O VAL H 142 -15.293 -31.909 -0.629 1.00 24.46 O +ATOM 5453 CB VAL H 142 -12.574 -32.324 0.331 1.00 25.95 C +ATOM 5454 CG1 VAL H 142 -12.950 -33.459 1.275 1.00 24.11 C +ATOM 5455 CG2 VAL H 142 -11.049 -32.078 0.347 1.00 22.39 C +ATOM 5456 H VAL H 142 -12.909 -30.628 -1.835 1.00 20.67 H +ATOM 5457 HA VAL H 142 -12.615 -33.574 -1.419 1.00 23.46 H +ATOM 5458 HB VAL H 142 -13.071 -31.416 0.672 1.00 25.95 H +ATOM 5459 HG11 VAL H 142 -12.603 -33.225 2.281 1.00 24.11 H +ATOM 5460 HG12 VAL H 142 -14.033 -33.581 1.284 1.00 24.11 H +ATOM 5461 HG13 VAL H 142 -12.483 -34.384 0.936 1.00 24.11 H +ATOM 5462 HG21 VAL H 142 -10.726 -31.864 1.366 1.00 22.39 H +ATOM 5463 HG22 VAL H 142 -10.533 -32.966 -0.018 1.00 22.39 H +ATOM 5464 HG23 VAL H 142 -10.810 -31.230 -0.295 1.00 22.39 H +ATOM 5465 N LYS H 143 -15.044 -33.776 -1.868 1.00 21.67 N +ATOM 5466 CA LYS H 143 -16.440 -33.847 -2.283 1.00 23.32 C +ATOM 5467 C LYS H 143 -17.240 -34.994 -1.651 1.00 25.31 C +ATOM 5468 O LYS H 143 -16.742 -36.117 -1.524 1.00 23.72 O +ATOM 5469 CB LYS H 143 -16.506 -33.954 -3.820 1.00 26.67 C +ATOM 5470 CG LYS H 143 -17.935 -33.784 -4.387 1.00 29.51 C +ATOM 5471 CD LYS H 143 -17.982 -33.717 -5.911 1.00 31.12 C +ATOM 5472 CE LYS H 143 -19.436 -33.521 -6.415 1.00 34.89 C +ATOM 5473 NZ LYS H 143 -20.278 -34.746 -6.306 1.00 41.99 N +ATOM 5474 H LYS H 143 -14.429 -34.535 -2.124 1.00 21.67 H +ATOM 5475 HA LYS H 143 -16.919 -32.911 -1.995 1.00 23.32 H +ATOM 5476 HB3 LYS H 143 -16.105 -34.918 -4.133 1.00 26.67 H +ATOM 5477 HB2 LYS H 143 -15.849 -33.205 -4.263 1.00 26.67 H +ATOM 5478 HG3 LYS H 143 -18.384 -32.882 -3.971 1.00 29.51 H +ATOM 5479 HG2 LYS H 143 -18.561 -34.606 -4.042 1.00 29.51 H +ATOM 5480 HD3 LYS H 143 -17.575 -34.638 -6.327 1.00 31.12 H +ATOM 5481 HD2 LYS H 143 -17.363 -32.889 -6.257 1.00 31.12 H +ATOM 5482 HE3 LYS H 143 -19.417 -33.186 -7.452 1.00 34.89 H +ATOM 5483 HE2 LYS H 143 -19.905 -32.709 -5.859 1.00 34.89 H +ATOM 5484 HZ1 LYS H 143 -20.516 -34.906 -5.338 1.00 41.99 H +ATOM 5485 HZ2 LYS H 143 -21.124 -34.623 -6.844 1.00 41.99 H +ATOM 5486 HZ3 LYS H 143 -19.765 -35.540 -6.662 1.00 41.99 H +ATOM 5487 N ASP H 144 -18.487 -34.696 -1.288 1.00 22.95 N +ATOM 5488 CA ASP H 144 -19.496 -35.701 -0.931 1.00 23.66 C +ATOM 5489 C ASP H 144 -19.210 -36.407 0.380 1.00 25.43 C +ATOM 5490 O ASP H 144 -18.991 -37.611 0.393 1.00 25.67 O +ATOM 5491 CB ASP H 144 -19.646 -36.739 -2.060 1.00 22.97 C +ATOM 5492 CG ASP H 144 -20.320 -36.171 -3.276 1.00 25.67 C +ATOM 5493 OD1 ASP H 144 -20.931 -35.088 -3.165 1.00 25.68 O +ATOM 5494 OD2 ASP H 144 -20.245 -36.813 -4.343 1.00 31.05 O +ATOM 5495 H ASP H 144 -18.784 -33.732 -1.247 1.00 22.95 H +ATOM 5496 HA ASP H 144 -20.451 -35.187 -0.827 1.00 23.66 H +ATOM 5497 HB3 ASP H 144 -20.217 -37.592 -1.694 1.00 22.97 H +ATOM 5498 HB2 ASP H 144 -18.662 -37.120 -2.335 1.00 22.97 H +ATOM 5499 N TYR H 145 -19.197 -35.650 1.474 1.00 21.08 N +ATOM 5500 CA TYR H 145 -19.022 -36.248 2.807 1.00 21.43 C +ATOM 5501 C TYR H 145 -20.108 -35.848 3.800 1.00 19.90 C +ATOM 5502 O TYR H 145 -20.815 -34.850 3.598 1.00 19.70 O +ATOM 5503 CB TYR H 145 -17.640 -35.929 3.370 1.00 21.50 C +ATOM 5504 CG TYR H 145 -17.377 -34.458 3.619 1.00 18.26 C +ATOM 5505 CD1 TYR H 145 -16.852 -33.636 2.609 1.00 20.84 C +ATOM 5506 CD2 TYR H 145 -17.639 -33.884 4.868 1.00 15.67 C +ATOM 5507 CE1 TYR H 145 -16.602 -32.271 2.837 1.00 20.06 C +ATOM 5508 CE2 TYR H 145 -17.382 -32.520 5.116 1.00 18.95 C +ATOM 5509 CZ TYR H 145 -16.870 -31.718 4.089 1.00 23.24 C +ATOM 5510 OH TYR H 145 -16.594 -30.376 4.324 1.00 20.72 O +ATOM 5511 H TYR H 145 -19.308 -34.649 1.397 1.00 21.08 H +ATOM 5512 HA TYR H 145 -19.079 -37.330 2.685 1.00 21.43 H +ATOM 5513 HB3 TYR H 145 -16.877 -36.323 2.699 1.00 21.50 H +ATOM 5514 HB2 TYR H 145 -17.491 -36.484 4.296 1.00 21.50 H +ATOM 5515 HD1 TYR H 145 -16.633 -34.050 1.636 1.00 20.84 H +ATOM 5516 HD2 TYR H 145 -18.046 -34.488 5.665 1.00 15.67 H +ATOM 5517 HE1 TYR H 145 -16.204 -31.655 2.044 1.00 20.06 H +ATOM 5518 HE2 TYR H 145 -17.580 -32.102 6.092 1.00 18.95 H +ATOM 5519 HH TYR H 145 -16.441 -29.929 3.488 1.00 20.72 H +ATOM 5520 N PHE H 146 -20.250 -36.647 4.862 1.00 18.02 N +ATOM 5521 CA PHE H 146 -21.211 -36.357 5.922 1.00 18.66 C +ATOM 5522 C PHE H 146 -20.790 -37.064 7.211 1.00 16.95 C +ATOM 5523 O PHE H 146 -20.379 -38.222 7.148 1.00 20.47 O +ATOM 5524 CB PHE H 146 -22.631 -36.789 5.526 1.00 20.51 C +ATOM 5525 CG PHE H 146 -23.653 -36.407 6.553 1.00 21.32 C +ATOM 5526 CD1 PHE H 146 -24.168 -35.107 6.579 1.00 20.95 C +ATOM 5527 CD2 PHE H 146 -24.037 -37.314 7.547 1.00 22.55 C +ATOM 5528 CE1 PHE H 146 -25.080 -34.714 7.558 1.00 21.33 C +ATOM 5529 CE2 PHE H 146 -24.966 -36.933 8.532 1.00 22.03 C +ATOM 5530 CZ PHE H 146 -25.476 -35.630 8.532 1.00 23.29 C +ATOM 5531 H PHE H 146 -19.683 -37.479 4.948 1.00 18.02 H +ATOM 5532 HA PHE H 146 -21.214 -35.282 6.102 1.00 18.66 H +ATOM 5533 HB3 PHE H 146 -22.653 -37.869 5.377 1.00 20.51 H +ATOM 5534 HB2 PHE H 146 -22.893 -36.338 4.569 1.00 20.51 H +ATOM 5535 HD1 PHE H 146 -23.860 -34.389 5.833 1.00 20.95 H +ATOM 5536 HD2 PHE H 146 -23.620 -38.310 7.559 1.00 22.55 H +ATOM 5537 HE1 PHE H 146 -25.473 -33.708 7.557 1.00 21.33 H +ATOM 5538 HE2 PHE H 146 -25.281 -37.644 9.281 1.00 22.03 H +ATOM 5539 HZ PHE H 146 -26.182 -35.336 9.295 1.00 23.29 H +ATOM 5540 N PRO H 147 -20.883 -36.382 8.379 1.00 20.59 N +ATOM 5541 CA PRO H 147 -21.254 -34.984 8.612 1.00 18.82 C +ATOM 5542 C PRO H 147 -20.007 -34.116 8.506 1.00 20.57 C +ATOM 5543 O PRO H 147 -18.968 -34.598 8.049 1.00 18.54 O +ATOM 5544 CB PRO H 147 -21.765 -35.025 10.068 1.00 21.20 C +ATOM 5545 CG PRO H 147 -20.796 -35.961 10.725 1.00 19.02 C +ATOM 5546 CD PRO H 147 -20.625 -37.076 9.661 1.00 22.61 C +ATOM 5547 HA PRO H 147 -22.032 -34.655 7.923 1.00 18.82 H +ATOM 5548 HB3 PRO H 147 -22.761 -35.468 10.087 1.00 21.20 H +ATOM 5549 HB2 PRO H 147 -21.664 -34.035 10.512 1.00 21.20 H +ATOM 5550 HG3 PRO H 147 -21.255 -36.384 11.618 1.00 19.02 H +ATOM 5551 HG2 PRO H 147 -19.843 -35.451 10.867 1.00 19.02 H +ATOM 5552 HD2 PRO H 147 -19.596 -37.434 9.676 1.00 22.61 H +ATOM 5553 HD3 PRO H 147 -21.385 -37.841 9.816 1.00 22.61 H +ATOM 5554 N GLU H 148 -20.073 -32.862 8.941 1.00 18.15 N +ATOM 5555 CA GLU H 148 -18.838 -32.105 9.085 1.00 19.84 C +ATOM 5556 C GLU H 148 -18.125 -32.634 10.357 1.00 19.05 C +ATOM 5557 O GLU H 148 -18.759 -33.302 11.197 1.00 21.97 O +ATOM 5558 CB GLU H 148 -19.106 -30.598 9.184 1.00 23.09 C +ATOM 5559 CG GLU H 148 -19.745 -29.975 7.928 1.00 20.59 C +ATOM 5560 CD GLU H 148 -19.511 -28.479 7.893 1.00 26.38 C +ATOM 5561 OE1 GLU H 148 -18.342 -28.079 7.778 1.00 22.90 O +ATOM 5562 OE2 GLU H 148 -20.483 -27.704 8.027 1.00 26.51 O +ATOM 5563 H GLU H 148 -20.968 -32.452 9.165 1.00 18.15 H +ATOM 5564 HA GLU H 148 -18.204 -32.295 8.219 1.00 19.84 H +ATOM 5565 HB3 GLU H 148 -18.174 -30.080 9.410 1.00 23.09 H +ATOM 5566 HB2 GLU H 148 -19.741 -30.400 10.048 1.00 23.09 H +ATOM 5567 HG3 GLU H 148 -20.817 -30.175 7.929 1.00 20.59 H +ATOM 5568 HG2 GLU H 148 -19.313 -30.431 7.037 1.00 20.59 H +ATOM 5569 N PRO H 149 -16.836 -32.329 10.524 1.00 20.43 N +ATOM 5570 CA PRO H 149 -15.922 -31.575 9.678 1.00 20.63 C +ATOM 5571 C PRO H 149 -14.945 -32.437 8.871 1.00 21.48 C +ATOM 5572 O PRO H 149 -14.656 -33.568 9.249 1.00 23.15 O +ATOM 5573 CB PRO H 149 -15.132 -30.779 10.714 1.00 21.36 C +ATOM 5574 CG PRO H 149 -15.036 -31.704 11.889 1.00 25.23 C +ATOM 5575 CD PRO H 149 -16.189 -32.674 11.805 1.00 21.80 C +ATOM 5576 HA PRO H 149 -16.475 -30.904 9.020 1.00 20.63 H +ATOM 5577 HB3 PRO H 149 -15.700 -29.893 10.998 1.00 21.36 H +ATOM 5578 HB2 PRO H 149 -14.132 -30.579 10.329 1.00 21.36 H +ATOM 5579 HG3 PRO H 149 -15.113 -31.128 12.811 1.00 25.23 H +ATOM 5580 HG2 PRO H 149 -14.096 -32.253 11.842 1.00 25.23 H +ATOM 5581 HD2 PRO H 149 -15.801 -33.691 11.750 1.00 21.80 H +ATOM 5582 HD3 PRO H 149 -16.883 -32.480 12.623 1.00 21.80 H +ATOM 5583 N VAL H 150 -14.467 -31.891 7.760 1.00 24.04 N +ATOM 5584 CA VAL H 150 -13.239 -32.363 7.113 1.00 21.40 C +ATOM 5585 C VAL H 150 -12.164 -31.382 7.552 1.00 27.62 C +ATOM 5586 O VAL H 150 -12.423 -30.179 7.650 1.00 28.43 O +ATOM 5587 CB VAL H 150 -13.393 -32.378 5.552 1.00 25.18 C +ATOM 5588 CG1 VAL H 150 -12.076 -32.124 4.834 1.00 27.82 C +ATOM 5589 CG2 VAL H 150 -13.997 -33.694 5.085 1.00 19.93 C +ATOM 5590 H VAL H 150 -14.953 -31.119 7.327 1.00 24.04 H +ATOM 5591 HA VAL H 150 -12.994 -33.363 7.470 1.00 21.40 H +ATOM 5592 HB VAL H 150 -14.082 -31.579 5.277 1.00 25.18 H +ATOM 5593 HG11 VAL H 150 -12.239 -32.145 3.756 1.00 27.82 H +ATOM 5594 HG12 VAL H 150 -11.686 -31.148 5.123 1.00 27.82 H +ATOM 5595 HG13 VAL H 150 -11.358 -32.897 5.107 1.00 27.82 H +ATOM 5596 HG21 VAL H 150 -14.095 -33.684 4.000 1.00 19.93 H +ATOM 5597 HG22 VAL H 150 -13.349 -34.518 5.383 1.00 19.93 H +ATOM 5598 HG23 VAL H 150 -14.980 -33.824 5.537 1.00 19.93 H +ATOM 5599 N THR H 151 -10.976 -31.885 7.864 1.00 22.49 N +ATOM 5600 CA THR H 151 -9.836 -30.995 8.016 1.00 28.18 C +ATOM 5601 C THR H 151 -8.838 -31.250 6.887 1.00 28.77 C +ATOM 5602 O THR H 151 -8.713 -32.371 6.377 1.00 24.56 O +ATOM 5603 CB THR H 151 -9.165 -31.118 9.393 1.00 33.57 C +ATOM 5604 OG1 THR H 151 -8.663 -32.447 9.566 1.00 36.14 O +ATOM 5605 CG2 THR H 151 -10.169 -30.784 10.502 1.00 35.64 C +ATOM 5606 H THR H 151 -10.868 -32.881 7.994 1.00 22.49 H +ATOM 5607 HA THR H 151 -10.198 -29.972 7.914 1.00 28.18 H +ATOM 5608 HB THR H 151 -8.333 -30.416 9.445 1.00 33.57 H +ATOM 5609 HG1 THR H 151 -8.142 -32.695 8.799 1.00 36.14 H +ATOM 5610 HG21 THR H 151 -9.682 -30.875 11.473 1.00 35.64 H +ATOM 5611 HG22 THR H 151 -10.530 -29.764 10.371 1.00 35.64 H +ATOM 5612 HG23 THR H 151 -11.010 -31.476 10.452 1.00 35.64 H +ATOM 5613 N VAL H 152 -8.168 -30.188 6.465 1.00 26.34 N +ATOM 5614 CA VAL H 152 -7.169 -30.299 5.419 1.00 23.81 C +ATOM 5615 C VAL H 152 -5.915 -29.611 5.896 1.00 22.78 C +ATOM 5616 O VAL H 152 -5.968 -28.500 6.436 1.00 22.85 O +ATOM 5617 CB VAL H 152 -7.631 -29.653 4.085 1.00 22.04 C +ATOM 5618 CG1 VAL H 152 -6.577 -29.829 2.995 1.00 22.53 C +ATOM 5619 CG2 VAL H 152 -9.028 -30.242 3.621 1.00 23.18 C +ATOM 5620 H VAL H 152 -8.349 -29.282 6.873 1.00 26.34 H +ATOM 5621 HA VAL H 152 -6.952 -31.353 5.246 1.00 23.81 H +ATOM 5622 HB VAL H 152 -7.759 -28.584 4.257 1.00 22.04 H +ATOM 5623 HG11 VAL H 152 -6.927 -29.367 2.072 1.00 22.53 H +ATOM 5624 HG12 VAL H 152 -5.647 -29.354 3.308 1.00 22.53 H +ATOM 5625 HG13 VAL H 152 -6.403 -30.892 2.825 1.00 22.53 H +ATOM 5626 HG21 VAL H 152 -9.328 -29.772 2.684 1.00 23.18 H +ATOM 5627 HG22 VAL H 152 -8.939 -31.318 3.475 1.00 23.18 H +ATOM 5628 HG23 VAL H 152 -9.779 -30.041 4.385 1.00 23.18 H +ATOM 5629 N SER H 153 -4.799 -30.294 5.721 1.00 20.64 N +ATOM 5630 CA SER H 153 -3.488 -29.680 5.856 1.00 20.90 C +ATOM 5631 C SER H 153 -2.716 -29.871 4.555 1.00 22.34 C +ATOM 5632 O SER H 153 -3.100 -30.685 3.688 1.00 21.57 O +ATOM 5633 CB SER H 153 -2.713 -30.247 7.070 1.00 25.50 C +ATOM 5634 OG SER H 153 -2.418 -31.615 6.924 1.00 28.58 O +ATOM 5635 H SER H 153 -4.839 -31.275 5.485 1.00 20.64 H +ATOM 5636 HA SER H 153 -3.629 -28.611 6.013 1.00 20.90 H +ATOM 5637 HB3 SER H 153 -3.300 -30.097 7.976 1.00 25.50 H +ATOM 5638 HB2 SER H 153 -1.786 -29.688 7.201 1.00 25.50 H +ATOM 5639 HG SER H 153 -1.884 -31.745 6.137 1.00 28.58 H +ATOM 5640 N TRP H 154 -1.651 -29.089 4.396 1.00 22.12 N +ATOM 5641 CA TRP H 154 -0.770 -29.214 3.240 1.00 18.09 C +ATOM 5642 C TRP H 154 0.617 -29.576 3.689 1.00 21.95 C +ATOM 5643 O TRP H 154 1.172 -28.941 4.613 1.00 21.76 O +ATOM 5644 CB TRP H 154 -0.752 -27.908 2.433 1.00 20.59 C +ATOM 5645 CG TRP H 154 -2.030 -27.740 1.663 1.00 21.75 C +ATOM 5646 CD1 TRP H 154 -3.198 -27.163 2.098 1.00 24.30 C +ATOM 5647 CD2 TRP H 154 -2.283 -28.220 0.346 1.00 23.00 C +ATOM 5648 NE1 TRP H 154 -4.150 -27.237 1.111 1.00 24.23 N +ATOM 5649 CE2 TRP H 154 -3.612 -27.874 0.021 1.00 24.14 C +ATOM 5650 CE3 TRP H 154 -1.500 -28.898 -0.608 1.00 19.74 C +ATOM 5651 CZ2 TRP H 154 -4.184 -28.184 -1.226 1.00 19.56 C +ATOM 5652 CZ3 TRP H 154 -2.061 -29.199 -1.846 1.00 22.78 C +ATOM 5653 CH2 TRP H 154 -3.393 -28.842 -2.143 1.00 21.56 C +ATOM 5654 H TRP H 154 -1.434 -28.385 5.087 1.00 22.12 H +ATOM 5655 HA TRP H 154 -1.147 -30.012 2.601 1.00 18.09 H +ATOM 5656 HB3 TRP H 154 0.090 -27.921 1.741 1.00 20.59 H +ATOM 5657 HB2 TRP H 154 -0.623 -27.064 3.111 1.00 20.59 H +ATOM 5658 HD1 TRP H 154 -3.255 -26.741 3.090 1.00 24.30 H +ATOM 5659 HE1 TRP H 154 -5.070 -26.851 1.267 1.00 24.23 H +ATOM 5660 HE3 TRP H 154 -0.483 -29.175 -0.373 1.00 19.74 H +ATOM 5661 HZ2 TRP H 154 -5.207 -27.907 -1.435 1.00 19.56 H +ATOM 5662 HZ3 TRP H 154 -1.475 -29.712 -2.594 1.00 22.78 H +ATOM 5663 HH2 TRP H 154 -3.790 -29.096 -3.115 1.00 21.56 H +ATOM 5664 N ASN H 155 1.187 -30.594 3.038 1.00 20.85 N +ATOM 5665 CA ASN H 155 2.547 -31.043 3.353 1.00 20.97 C +ATOM 5666 C ASN H 155 2.748 -31.319 4.844 1.00 21.56 C +ATOM 5667 O ASN H 155 3.755 -30.899 5.454 1.00 20.11 O +ATOM 5668 CB ASN H 155 3.577 -30.037 2.806 1.00 19.73 C +ATOM 5669 CG ASN H 155 3.616 -30.024 1.295 1.00 21.07 C +ATOM 5670 OD1 ASN H 155 3.078 -30.922 0.656 1.00 22.27 O +ATOM 5671 ND2 ASN H 155 4.248 -29.003 0.712 1.00 20.40 N +ATOM 5672 H ASN H 155 0.680 -31.075 2.309 1.00 20.85 H +ATOM 5673 HA ASN H 155 2.705 -31.984 2.827 1.00 20.97 H +ATOM 5674 HB3 ASN H 155 4.566 -30.285 3.192 1.00 19.73 H +ATOM 5675 HB2 ASN H 155 3.337 -29.038 3.171 1.00 19.73 H +ATOM 5676 HD22 ASN H 155 4.301 -28.951 -0.295 1.00 20.40 H +ATOM 5677 HD21 ASN H 155 4.674 -28.283 1.278 1.00 20.40 H +ATOM 5678 N SER H 156 1.778 -32.038 5.406 1.00 20.22 N +ATOM 5679 CA SER H 156 1.782 -32.469 6.811 1.00 27.65 C +ATOM 5680 C SER H 156 1.889 -31.317 7.797 1.00 28.14 C +ATOM 5681 O SER H 156 2.437 -31.474 8.884 1.00 29.71 O +ATOM 5682 CB SER H 156 2.874 -33.526 7.048 1.00 24.42 C +ATOM 5683 OG SER H 156 2.653 -34.647 6.213 1.00 31.09 O +ATOM 5684 H SER H 156 0.977 -32.320 4.859 1.00 20.22 H +ATOM 5685 HA SER H 156 0.824 -32.956 6.996 1.00 27.65 H +ATOM 5686 HB3 SER H 156 2.854 -33.841 8.091 1.00 24.42 H +ATOM 5687 HB2 SER H 156 3.850 -33.095 6.827 1.00 24.42 H +ATOM 5688 HG SER H 156 2.675 -34.371 5.294 1.00 31.09 H +ATOM 5689 N GLY H 157 1.347 -30.161 7.406 1.00 26.37 N +ATOM 5690 CA GLY H 157 1.371 -28.963 8.236 1.00 26.53 C +ATOM 5691 C GLY H 157 2.536 -28.037 7.959 1.00 28.13 C +ATOM 5692 O GLY H 157 2.606 -26.952 8.524 1.00 27.83 O +ATOM 5693 H GLY H 157 0.898 -30.093 6.504 1.00 26.37 H +ATOM 5694 HA3 GLY H 157 1.381 -29.252 9.287 1.00 26.53 H +ATOM 5695 HA2 GLY H 157 0.437 -28.416 8.108 1.00 26.53 H +ATOM 5696 N ALA H 158 3.464 -28.461 7.100 1.00 24.57 N +ATOM 5697 CA ALA H 158 4.625 -27.624 6.773 1.00 24.70 C +ATOM 5698 C ALA H 158 4.281 -26.434 5.870 1.00 26.60 C +ATOM 5699 O ALA H 158 5.051 -25.476 5.793 1.00 25.49 O +ATOM 5700 CB ALA H 158 5.750 -28.469 6.168 1.00 25.79 C +ATOM 5701 H ALA H 158 3.373 -29.368 6.665 1.00 24.57 H +ATOM 5702 HA ALA H 158 5.000 -27.216 7.712 1.00 24.70 H +ATOM 5703 HB1 ALA H 158 6.600 -27.829 5.933 1.00 25.79 H +ATOM 5704 HB2 ALA H 158 6.057 -29.232 6.883 1.00 25.79 H +ATOM 5705 HB3 ALA H 158 5.395 -28.949 5.256 1.00 25.79 H +ATOM 5706 N LEU H 159 3.124 -26.494 5.196 1.00 22.07 N +ATOM 5707 CA LEU H 159 2.696 -25.414 4.296 1.00 24.32 C +ATOM 5708 C LEU H 159 1.393 -24.788 4.818 1.00 24.94 C +ATOM 5709 O LEU H 159 0.348 -25.421 4.794 1.00 25.09 O +ATOM 5710 CB LEU H 159 2.521 -25.941 2.850 1.00 23.55 C +ATOM 5711 CG LEU H 159 1.991 -25.049 1.708 1.00 24.13 C +ATOM 5712 CD1 LEU H 159 2.676 -23.695 1.580 1.00 28.52 C +ATOM 5713 CD2 LEU H 159 2.041 -25.777 0.345 1.00 24.13 C +ATOM 5714 H LEU H 159 2.520 -27.297 5.300 1.00 22.07 H +ATOM 5715 HA LEU H 159 3.468 -24.645 4.290 1.00 24.32 H +ATOM 5716 HB3 LEU H 159 1.931 -26.857 2.881 1.00 23.55 H +ATOM 5717 HB2 LEU H 159 3.456 -26.400 2.530 1.00 23.55 H +ATOM 5718 HG LEU H 159 0.941 -24.852 1.923 1.00 24.13 H +ATOM 5719 HD11 LEU H 159 2.235 -23.141 0.751 1.00 28.52 H +ATOM 5720 HD12 LEU H 159 2.544 -23.132 2.504 1.00 28.52 H +ATOM 5721 HD13 LEU H 159 3.740 -23.842 1.394 1.00 28.52 H +ATOM 5722 HD21 LEU H 159 1.660 -25.117 -0.434 1.00 24.13 H +ATOM 5723 HD22 LEU H 159 3.071 -26.051 0.116 1.00 24.13 H +ATOM 5724 HD23 LEU H 159 1.428 -26.677 0.390 1.00 24.13 H +ATOM 5725 N THR H 160 1.462 -23.545 5.289 1.00 23.58 N +ATOM 5726 CA THR H 160 0.279 -22.872 5.845 1.00 21.30 C +ATOM 5727 C THR H 160 0.049 -21.505 5.198 1.00 27.31 C +ATOM 5728 O THR H 160 -1.099 -21.045 5.081 1.00 24.32 O +ATOM 5729 CB THR H 160 0.396 -22.692 7.384 1.00 23.60 C +ATOM 5730 OG1 THR H 160 1.599 -21.982 7.700 1.00 21.26 O +ATOM 5731 CG2 THR H 160 0.418 -24.028 8.098 1.00 26.76 C +ATOM 5732 H THR H 160 2.339 -23.045 5.269 1.00 23.58 H +ATOM 5733 HA THR H 160 -0.592 -23.494 5.642 1.00 21.30 H +ATOM 5734 HB THR H 160 -0.458 -22.116 7.739 1.00 23.60 H +ATOM 5735 HG1 THR H 160 1.667 -21.873 8.651 1.00 21.26 H +ATOM 5736 HG21 THR H 160 0.501 -23.865 9.173 1.00 26.76 H +ATOM 5737 HG22 THR H 160 -0.503 -24.571 7.883 1.00 26.76 H +ATOM 5738 HG23 THR H 160 1.272 -24.611 7.753 1.00 26.76 H +ATOM 5739 N SER H 161 1.135 -20.845 4.791 1.00 24.20 N +ATOM 5740 CA SER H 161 1.031 -19.539 4.164 0.50 25.34 C +ATOM 5741 C SER H 161 0.239 -19.616 2.850 1.00 27.24 C +ATOM 5742 O SER H 161 0.466 -20.513 2.035 1.00 28.84 O +ATOM 5743 CB SER H 161 2.424 -18.969 3.930 0.50 24.67 C +ATOM 5744 OG SER H 161 2.344 -17.618 3.555 0.50 26.00 O +ATOM 5745 H SER H 161 2.050 -21.253 4.917 1.00 24.20 H +ATOM 5746 HA SER H 161 0.500 -18.874 4.845 1.00 25.34 H +ATOM 5747 HB3 SER H 161 2.920 -19.536 3.142 1.00 24.67 H +ATOM 5748 HB2 SER H 161 3.011 -19.058 4.844 1.00 24.67 H +ATOM 5749 HG SER H 161 1.835 -17.540 2.745 1.00 26.00 H +ATOM 5750 N GLY H 162 -0.700 -18.681 2.666 1.00 25.08 N +ATOM 5751 CA GLY H 162 -1.481 -18.574 1.420 1.00 28.59 C +ATOM 5752 C GLY H 162 -2.491 -19.693 1.183 1.00 24.28 C +ATOM 5753 O GLY H 162 -3.039 -19.816 0.086 1.00 27.07 O +ATOM 5754 H GLY H 162 -0.897 -18.012 3.397 1.00 25.08 H +ATOM 5755 HA3 GLY H 162 -0.799 -18.518 0.571 1.00 28.59 H +ATOM 5756 HA2 GLY H 162 -1.996 -17.614 1.399 1.00 28.59 H +ATOM 5757 N VAL H 163 -2.722 -20.517 2.200 1.00 23.28 N +ATOM 5758 CA VAL H 163 -3.736 -21.569 2.126 1.00 23.94 C +ATOM 5759 C VAL H 163 -5.110 -20.975 2.406 1.00 23.61 C +ATOM 5760 O VAL H 163 -5.277 -20.176 3.329 1.00 22.61 O +ATOM 5761 CB VAL H 163 -3.448 -22.732 3.127 1.00 20.21 C +ATOM 5762 CG1 VAL H 163 -4.660 -23.680 3.243 1.00 23.60 C +ATOM 5763 CG2 VAL H 163 -2.168 -23.489 2.732 1.00 20.29 C +ATOM 5764 H VAL H 163 -2.191 -20.426 3.054 1.00 23.28 H +ATOM 5765 HA VAL H 163 -3.736 -21.977 1.115 1.00 23.94 H +ATOM 5766 HB VAL H 163 -3.280 -22.289 4.109 1.00 20.21 H +ATOM 5767 HG11 VAL H 163 -4.430 -24.480 3.947 1.00 23.60 H +ATOM 5768 HG12 VAL H 163 -5.526 -23.122 3.598 1.00 23.60 H +ATOM 5769 HG13 VAL H 163 -4.881 -24.109 2.266 1.00 23.60 H +ATOM 5770 HG21 VAL H 163 -1.987 -24.295 3.444 1.00 20.29 H +ATOM 5771 HG22 VAL H 163 -2.287 -23.908 1.733 1.00 20.29 H +ATOM 5772 HG23 VAL H 163 -1.322 -22.802 2.740 1.00 20.29 H +ATOM 5773 N HIS H 164 -6.095 -21.347 1.595 1.00 22.28 N +ATOM 5774 CA HIS H 164 -7.492 -21.012 1.879 1.00 23.60 C +ATOM 5775 C HIS H 164 -8.286 -22.323 1.876 1.00 23.47 C +ATOM 5776 O HIS H 164 -8.459 -22.954 0.852 1.00 21.75 O +ATOM 5777 CB HIS H 164 -8.075 -20.016 0.853 1.00 25.10 C +ATOM 5778 CG HIS H 164 -7.339 -18.705 0.767 1.00 22.83 C +ATOM 5779 ND1 HIS H 164 -7.258 -17.817 1.818 1.00 24.49 N +ATOM 5780 CD2 HIS H 164 -6.670 -18.130 -0.260 1.00 24.78 C +ATOM 5781 CE1 HIS H 164 -6.568 -16.753 1.442 1.00 24.13 C +ATOM 5782 NE2 HIS H 164 -6.212 -16.913 0.184 1.00 27.82 N +ATOM 5783 H HIS H 164 -5.889 -21.874 0.759 1.00 22.28 H +ATOM 5784 HA HIS H 164 -7.552 -20.568 2.873 1.00 23.60 H +ATOM 5785 HB3 HIS H 164 -9.122 -19.827 1.088 1.00 25.10 H +ATOM 5786 HB2 HIS H 164 -8.097 -20.483 -0.132 1.00 25.10 H +ATOM 5787 HD2 HIS H 164 -6.586 -18.645 -1.206 1.00 24.78 H +ATOM 5788 HE1 HIS H 164 -6.391 -15.949 2.141 1.00 24.13 H +ATOM 5789 HE2 HIS H 164 -5.693 -16.311 -0.439 1.00 27.82 H +ATOM 5790 N THR H 165 -8.742 -22.747 3.041 1.00 24.07 N +ATOM 5791 CA THR H 165 -9.627 -23.902 3.104 1.00 21.65 C +ATOM 5792 C THR H 165 -11.050 -23.393 3.320 1.00 24.45 C +ATOM 5793 O THR H 165 -11.388 -22.859 4.375 1.00 20.98 O +ATOM 5794 CB THR H 165 -9.166 -24.873 4.188 1.00 26.19 C +ATOM 5795 OG1 THR H 165 -7.852 -25.320 3.839 1.00 25.60 O +ATOM 5796 CG2 THR H 165 -10.121 -26.080 4.293 1.00 24.64 C +ATOM 5797 H THR H 165 -8.477 -22.270 3.891 1.00 24.07 H +ATOM 5798 HA THR H 165 -9.589 -24.416 2.144 1.00 21.65 H +ATOM 5799 HB THR H 165 -9.130 -24.355 5.147 1.00 26.19 H +ATOM 5800 HG1 THR H 165 -7.355 -25.509 4.638 1.00 25.60 H +ATOM 5801 HG21 THR H 165 -9.769 -26.756 5.073 1.00 24.64 H +ATOM 5802 HG22 THR H 165 -11.123 -25.730 4.541 1.00 24.64 H +ATOM 5803 HG23 THR H 165 -10.146 -26.608 3.340 1.00 24.64 H +ATOM 5804 N PHE H 166 -11.878 -23.537 2.296 1.00 19.14 N +ATOM 5805 CA PHE H 166 -13.156 -22.835 2.307 1.00 23.75 C +ATOM 5806 C PHE H 166 -14.191 -23.531 3.189 1.00 24.16 C +ATOM 5807 O PHE H 166 -14.161 -24.759 3.345 1.00 22.49 O +ATOM 5808 CB PHE H 166 -13.702 -22.682 0.898 1.00 23.79 C +ATOM 5809 CG PHE H 166 -12.866 -21.783 0.005 1.00 23.13 C +ATOM 5810 CD1 PHE H 166 -13.201 -20.453 -0.158 1.00 25.71 C +ATOM 5811 CD2 PHE H 166 -11.789 -22.306 -0.730 1.00 24.76 C +ATOM 5812 CE1 PHE H 166 -12.433 -19.635 -0.974 1.00 24.59 C +ATOM 5813 CE2 PHE H 166 -11.010 -21.491 -1.546 1.00 26.11 C +ATOM 5814 CZ PHE H 166 -11.339 -20.158 -1.670 1.00 24.47 C +ATOM 5815 H PHE H 166 -11.621 -24.128 1.518 1.00 19.14 H +ATOM 5816 HA PHE H 166 -12.987 -21.837 2.712 1.00 23.75 H +ATOM 5817 HB3 PHE H 166 -14.721 -22.298 0.945 1.00 23.79 H +ATOM 5818 HB2 PHE H 166 -13.793 -23.665 0.437 1.00 23.79 H +ATOM 5819 HD1 PHE H 166 -14.063 -20.047 0.351 1.00 25.71 H +ATOM 5820 HD2 PHE H 166 -11.553 -23.358 -0.668 1.00 24.76 H +ATOM 5821 HE1 PHE H 166 -12.679 -18.588 -1.074 1.00 24.59 H +ATOM 5822 HE2 PHE H 166 -10.162 -21.905 -2.071 1.00 26.11 H +ATOM 5823 HZ PHE H 166 -10.748 -19.517 -2.308 1.00 24.47 H +ATOM 5824 N PRO H 167 -15.122 -22.739 3.757 1.00 24.64 N +ATOM 5825 CA PRO H 167 -16.304 -23.315 4.394 1.00 21.31 C +ATOM 5826 C PRO H 167 -16.993 -24.304 3.459 1.00 22.92 C +ATOM 5827 O PRO H 167 -17.105 -24.060 2.237 1.00 22.95 O +ATOM 5828 CB PRO H 167 -17.194 -22.087 4.660 1.00 23.46 C +ATOM 5829 CG PRO H 167 -16.205 -20.963 4.842 1.00 23.30 C +ATOM 5830 CD PRO H 167 -15.090 -21.266 3.869 1.00 25.98 C +ATOM 5831 HA PRO H 167 -16.034 -23.801 5.332 1.00 21.31 H +ATOM 5832 HB3 PRO H 167 -17.745 -22.236 5.589 1.00 23.46 H +ATOM 5833 HB2 PRO H 167 -17.807 -21.889 3.781 1.00 23.46 H +ATOM 5834 HG3 PRO H 167 -15.814 -20.987 5.859 1.00 23.30 H +ATOM 5835 HG2 PRO H 167 -16.677 -20.019 4.569 1.00 23.30 H +ATOM 5836 HD2 PRO H 167 -15.328 -20.826 2.901 1.00 25.98 H +ATOM 5837 HD3 PRO H 167 -14.139 -20.959 4.304 1.00 25.98 H +ATOM 5838 N ALA H 168 -17.425 -25.424 4.034 1.00 23.13 N +ATOM 5839 CA ALA H 168 -18.174 -26.443 3.301 1.00 23.39 C +ATOM 5840 C ALA H 168 -19.476 -25.860 2.758 1.00 22.16 C +ATOM 5841 O ALA H 168 -20.065 -24.970 3.372 1.00 20.25 O +ATOM 5842 CB ALA H 168 -18.484 -27.625 4.212 1.00 24.89 C +ATOM 5843 H ALA H 168 -17.238 -25.594 5.012 1.00 23.13 H +ATOM 5844 HA ALA H 168 -17.568 -26.792 2.465 1.00 23.39 H +ATOM 5845 HB1 ALA H 168 -19.042 -28.377 3.655 1.00 24.89 H +ATOM 5846 HB2 ALA H 168 -17.552 -28.059 4.575 1.00 24.89 H +ATOM 5847 HB3 ALA H 168 -19.080 -27.285 5.059 1.00 24.89 H +ATOM 5848 N VAL H 169 -19.906 -26.351 1.601 1.00 20.03 N +ATOM 5849 CA VAL H 169 -21.262 -26.085 1.126 1.00 22.90 C +ATOM 5850 C VAL H 169 -22.080 -27.370 1.255 1.00 23.16 C +ATOM 5851 O VAL H 169 -21.537 -28.476 1.208 1.00 22.94 O +ATOM 5852 CB VAL H 169 -21.300 -25.567 -0.344 1.00 25.30 C +ATOM 5853 CG1 VAL H 169 -20.611 -24.219 -0.465 1.00 25.63 C +ATOM 5854 CG2 VAL H 169 -20.706 -26.588 -1.324 1.00 25.19 C +ATOM 5855 H VAL H 169 -19.292 -26.918 1.034 1.00 20.03 H +ATOM 5856 HA VAL H 169 -21.709 -25.327 1.769 1.00 22.90 H +ATOM 5857 HB VAL H 169 -22.346 -25.425 -0.614 1.00 25.30 H +ATOM 5858 HG11 VAL H 169 -20.652 -23.881 -1.500 1.00 25.63 H +ATOM 5859 HG12 VAL H 169 -21.116 -23.494 0.174 1.00 25.63 H +ATOM 5860 HG13 VAL H 169 -19.570 -24.313 -0.155 1.00 25.63 H +ATOM 5861 HG21 VAL H 169 -20.751 -26.189 -2.337 1.00 25.19 H +ATOM 5862 HG22 VAL H 169 -19.668 -26.786 -1.058 1.00 25.19 H +ATOM 5863 HG23 VAL H 169 -21.277 -27.515 -1.274 1.00 25.19 H +ATOM 5864 N LEU H 170 -23.379 -27.197 1.445 1.00 19.74 N +ATOM 5865 CA LEU H 170 -24.322 -28.297 1.544 1.00 22.71 C +ATOM 5866 C LEU H 170 -24.882 -28.517 0.151 1.00 24.50 C +ATOM 5867 O LEU H 170 -25.511 -27.630 -0.427 1.00 25.02 O +ATOM 5868 CB LEU H 170 -25.415 -27.963 2.567 1.00 23.21 C +ATOM 5869 CG LEU H 170 -26.506 -28.992 2.870 1.00 25.57 C +ATOM 5870 CD1 LEU H 170 -25.859 -30.300 3.381 1.00 26.88 C +ATOM 5871 CD2 LEU H 170 -27.507 -28.413 3.880 1.00 22.90 C +ATOM 5872 H LEU H 170 -23.757 -26.264 1.528 1.00 19.74 H +ATOM 5873 HA LEU H 170 -23.793 -29.195 1.864 1.00 22.71 H +ATOM 5874 HB3 LEU H 170 -25.885 -27.020 2.289 1.00 23.21 H +ATOM 5875 HB2 LEU H 170 -24.945 -27.659 3.502 1.00 23.21 H +ATOM 5876 HG LEU H 170 -27.039 -29.211 1.945 1.00 25.57 H +ATOM 5877 HD11 LEU H 170 -26.638 -31.031 3.596 1.00 26.88 H +ATOM 5878 HD12 LEU H 170 -25.189 -30.697 2.618 1.00 26.88 H +ATOM 5879 HD13 LEU H 170 -25.293 -30.095 4.290 1.00 26.88 H +ATOM 5880 HD21 LEU H 170 -28.280 -29.152 4.090 1.00 22.90 H +ATOM 5881 HD22 LEU H 170 -26.987 -28.160 4.804 1.00 22.90 H +ATOM 5882 HD23 LEU H 170 -27.966 -27.516 3.464 1.00 22.90 H +ATOM 5883 N GLN H 171 -24.616 -29.696 -0.399 1.00 21.41 N +ATOM 5884 CA GLN H 171 -25.139 -30.075 -1.706 1.00 22.49 C +ATOM 5885 C GLN H 171 -26.600 -30.490 -1.594 1.00 23.46 C +ATOM 5886 O GLN H 171 -27.102 -30.728 -0.490 1.00 23.62 O +ATOM 5887 CB GLN H 171 -24.269 -31.181 -2.317 1.00 26.91 C +ATOM 5888 CG GLN H 171 -22.794 -30.767 -2.449 1.00 30.38 C +ATOM 5889 CD GLN H 171 -21.899 -31.905 -2.868 1.00 38.03 C +ATOM 5890 OE1 GLN H 171 -21.453 -31.966 -4.019 1.00 39.83 O +ATOM 5891 NE2 GLN H 171 -21.629 -32.825 -1.941 1.00 34.38 N +ATOM 5892 H GLN H 171 -24.035 -30.362 0.090 1.00 21.41 H +ATOM 5893 HA GLN H 171 -25.084 -29.203 -2.358 1.00 22.49 H +ATOM 5894 HB3 GLN H 171 -24.660 -31.448 -3.299 1.00 26.91 H +ATOM 5895 HB2 GLN H 171 -24.340 -32.079 -1.703 1.00 26.91 H +ATOM 5896 HG3 GLN H 171 -22.445 -30.363 -1.499 1.00 30.38 H +ATOM 5897 HG2 GLN H 171 -22.709 -29.955 -3.171 1.00 30.38 H +ATOM 5898 HE22 GLN H 171 -21.035 -33.610 -2.166 1.00 34.38 H +ATOM 5899 HE21 GLN H 171 -22.019 -32.737 -1.013 1.00 34.38 H +ATOM 5900 N SER H 172 -27.287 -30.563 -2.735 1.00 24.72 N +ATOM 5901 CA SER H 172 -28.708 -30.893 -2.755 1.00 28.24 C +ATOM 5902 C SER H 172 -28.942 -32.279 -2.150 1.00 28.52 C +ATOM 5903 O SER H 172 -29.985 -32.518 -1.541 1.00 26.19 O +ATOM 5904 CB SER H 172 -29.278 -30.818 -4.179 1.00 27.15 C +ATOM 5905 OG SER H 172 -28.493 -31.575 -5.080 1.00 38.64 O +ATOM 5906 H SER H 172 -26.824 -30.388 -3.615 1.00 24.72 H +ATOM 5907 HA SER H 172 -29.234 -30.162 -2.141 1.00 28.24 H +ATOM 5908 HB3 SER H 172 -29.304 -29.778 -4.505 1.00 27.15 H +ATOM 5909 HB2 SER H 172 -30.300 -31.197 -4.181 1.00 27.15 H +ATOM 5910 HG SER H 172 -28.868 -31.513 -5.962 1.00 38.64 H +ATOM 5911 N SER H 173 -27.951 -33.162 -2.312 1.00 28.49 N +ATOM 5912 CA SER H 173 -27.952 -34.511 -1.726 1.00 27.07 C +ATOM 5913 C SER H 173 -27.987 -34.536 -0.187 1.00 25.19 C +ATOM 5914 O SER H 173 -28.343 -35.552 0.421 1.00 27.98 O +ATOM 5915 CB SER H 173 -26.727 -35.288 -2.218 1.00 25.06 C +ATOM 5916 OG SER H 173 -25.522 -34.643 -1.823 1.00 21.94 O +ATOM 5917 H SER H 173 -27.141 -32.917 -2.864 1.00 28.49 H +ATOM 5918 HA SER H 173 -28.841 -35.029 -2.087 1.00 27.07 H +ATOM 5919 HB3 SER H 173 -26.758 -35.364 -3.305 1.00 25.06 H +ATOM 5920 HB2 SER H 173 -26.749 -36.298 -1.808 1.00 25.06 H +ATOM 5921 HG SER H 173 -24.838 -34.815 -2.474 1.00 21.94 H +ATOM 5922 N GLY H 174 -27.614 -33.430 0.440 1.00 20.72 N +ATOM 5923 CA GLY H 174 -27.422 -33.407 1.884 1.00 23.28 C +ATOM 5924 C GLY H 174 -25.997 -33.735 2.300 1.00 24.47 C +ATOM 5925 O GLY H 174 -25.683 -33.755 3.505 1.00 22.98 O +ATOM 5926 H GLY H 174 -27.457 -32.581 -0.084 1.00 20.72 H +ATOM 5927 HA3 GLY H 174 -28.107 -34.114 2.352 1.00 23.28 H +ATOM 5928 HA2 GLY H 174 -27.695 -32.425 2.270 1.00 23.28 H +ATOM 5929 N LEU H 175 -25.131 -33.978 1.310 1.00 20.75 N +ATOM 5930 CA LEU H 175 -23.712 -34.178 1.545 1.00 17.00 C +ATOM 5931 C LEU H 175 -22.961 -32.850 1.433 1.00 20.90 C +ATOM 5932 O LEU H 175 -23.402 -31.942 0.730 1.00 23.97 O +ATOM 5933 CB LEU H 175 -23.121 -35.183 0.539 1.00 18.97 C +ATOM 5934 CG LEU H 175 -23.748 -36.584 0.478 1.00 22.65 C +ATOM 5935 CD1 LEU H 175 -23.091 -37.419 -0.637 1.00 23.57 C +ATOM 5936 CD2 LEU H 175 -23.647 -37.317 1.810 1.00 24.91 C +ATOM 5937 H LEU H 175 -25.457 -34.028 0.355 1.00 20.75 H +ATOM 5938 HA LEU H 175 -23.577 -34.572 2.552 1.00 17.00 H +ATOM 5939 HB3 LEU H 175 -22.050 -35.278 0.716 1.00 18.97 H +ATOM 5940 HB2 LEU H 175 -23.135 -34.741 -0.457 1.00 18.97 H +ATOM 5941 HG LEU H 175 -24.805 -36.470 0.235 1.00 22.65 H +ATOM 5942 HD11 LEU H 175 -23.547 -38.409 -0.667 1.00 23.57 H +ATOM 5943 HD12 LEU H 175 -23.237 -36.923 -1.597 1.00 23.57 H +ATOM 5944 HD13 LEU H 175 -22.024 -37.517 -0.438 1.00 23.57 H +ATOM 5945 HD21 LEU H 175 -24.103 -38.303 1.718 1.00 24.91 H +ATOM 5946 HD22 LEU H 175 -22.598 -37.427 2.086 1.00 24.91 H +ATOM 5947 HD23 LEU H 175 -24.167 -36.746 2.580 1.00 24.91 H +ATOM 5948 N TYR H 176 -21.822 -32.749 2.100 1.00 21.80 N +ATOM 5949 CA TYR H 176 -20.998 -31.537 2.041 1.00 17.44 C +ATOM 5950 C TYR H 176 -19.879 -31.654 1.000 1.00 20.08 C +ATOM 5951 O TYR H 176 -19.476 -32.764 0.648 1.00 20.08 O +ATOM 5952 CB TYR H 176 -20.351 -31.263 3.404 1.00 22.54 C +ATOM 5953 CG TYR H 176 -21.327 -30.928 4.497 1.00 20.56 C +ATOM 5954 CD1 TYR H 176 -21.827 -29.634 4.630 1.00 20.71 C +ATOM 5955 CD2 TYR H 176 -21.753 -31.899 5.388 1.00 22.72 C +ATOM 5956 CE1 TYR H 176 -22.753 -29.313 5.626 1.00 23.18 C +ATOM 5957 CE2 TYR H 176 -22.661 -31.595 6.398 1.00 22.39 C +ATOM 5958 CZ TYR H 176 -23.150 -30.291 6.514 1.00 23.00 C +ATOM 5959 OH TYR H 176 -24.050 -29.975 7.504 1.00 25.57 O +ATOM 5960 H TYR H 176 -21.500 -33.519 2.668 1.00 21.80 H +ATOM 5961 HA TYR H 176 -21.635 -30.692 1.778 1.00 17.44 H +ATOM 5962 HB3 TYR H 176 -19.628 -30.453 3.304 1.00 22.54 H +ATOM 5963 HB2 TYR H 176 -19.757 -32.127 3.702 1.00 22.54 H +ATOM 5964 HD1 TYR H 176 -21.499 -28.857 3.956 1.00 20.71 H +ATOM 5965 HD2 TYR H 176 -21.380 -32.909 5.305 1.00 22.72 H +ATOM 5966 HE1 TYR H 176 -23.148 -28.310 5.693 1.00 23.18 H +ATOM 5967 HE2 TYR H 176 -22.982 -32.364 7.085 1.00 22.39 H +ATOM 5968 HH TYR H 176 -24.260 -30.763 8.010 1.00 25.57 H +ATOM 5969 N SER H 177 -19.381 -30.496 0.536 1.00 19.80 N +ATOM 5970 CA SER H 177 -18.200 -30.409 -0.323 0.50 21.02 C +ATOM 5971 C SER H 177 -17.393 -29.179 0.101 1.00 22.28 C +ATOM 5972 O SER H 177 -17.971 -28.168 0.470 1.00 20.07 O +ATOM 5973 CB SER H 177 -18.637 -30.251 -1.781 0.50 22.86 C +ATOM 5974 OG SER H 177 -17.570 -30.476 -2.678 0.50 25.54 O +ATOM 5975 H SER H 177 -19.826 -29.622 0.777 1.00 19.80 H +ATOM 5976 HA SER H 177 -17.593 -31.308 -0.212 1.00 21.02 H +ATOM 5977 HB3 SER H 177 -19.034 -29.247 -1.934 1.00 22.86 H +ATOM 5978 HB2 SER H 177 -19.445 -30.951 -1.995 1.00 22.86 H +ATOM 5979 HG SER H 177 -16.867 -29.845 -2.505 1.00 25.54 H +ATOM 5980 N LEU H 178 -16.067 -29.272 0.049 1.00 21.22 N +ATOM 5981 CA LEU H 178 -15.225 -28.108 0.238 1.00 21.12 C +ATOM 5982 C LEU H 178 -14.011 -28.168 -0.679 1.00 21.60 C +ATOM 5983 O LEU H 178 -13.694 -29.220 -1.230 1.00 20.86 O +ATOM 5984 CB LEU H 178 -14.802 -27.934 1.708 1.00 21.00 C +ATOM 5985 CG LEU H 178 -13.805 -28.857 2.430 1.00 21.42 C +ATOM 5986 CD1 LEU H 178 -12.346 -28.668 1.961 1.00 21.57 C +ATOM 5987 CD2 LEU H 178 -13.892 -28.634 3.956 1.00 24.59 C +ATOM 5988 H LEU H 178 -15.630 -30.166 -0.125 1.00 21.22 H +ATOM 5989 HA LEU H 178 -15.807 -27.231 -0.043 1.00 21.12 H +ATOM 5990 HB3 LEU H 178 -15.701 -27.850 2.319 1.00 21.00 H +ATOM 5991 HB2 LEU H 178 -14.488 -26.901 1.858 1.00 21.00 H +ATOM 5992 HG LEU H 178 -14.093 -29.888 2.225 1.00 21.42 H +ATOM 5993 HD11 LEU H 178 -11.696 -29.349 2.510 1.00 21.57 H +ATOM 5994 HD12 LEU H 178 -12.276 -28.881 0.894 1.00 21.57 H +ATOM 5995 HD13 LEU H 178 -12.034 -27.640 2.147 1.00 21.57 H +ATOM 5996 HD21 LEU H 178 -13.183 -29.291 4.461 1.00 24.59 H +ATOM 5997 HD22 LEU H 178 -13.652 -27.596 4.186 1.00 24.59 H +ATOM 5998 HD23 LEU H 178 -14.902 -28.858 4.299 1.00 24.59 H +ATOM 5999 N SER H 179 -13.361 -27.020 -0.852 1.00 23.38 N +ATOM 6000 CA SER H 179 -12.076 -26.972 -1.514 1.00 23.88 C +ATOM 6001 C SER H 179 -11.044 -26.336 -0.605 1.00 21.03 C +ATOM 6002 O SER H 179 -11.371 -25.536 0.282 1.00 21.93 O +ATOM 6003 CB SER H 179 -12.173 -26.227 -2.846 1.00 31.33 C +ATOM 6004 OG SER H 179 -12.709 -24.938 -2.655 1.00 39.01 O +ATOM 6005 H SER H 179 -13.764 -26.156 -0.518 1.00 23.38 H +ATOM 6006 HA SER H 179 -11.762 -27.995 -1.720 1.00 23.88 H +ATOM 6007 HB3 SER H 179 -12.810 -26.788 -3.530 1.00 31.33 H +ATOM 6008 HB2 SER H 179 -11.181 -26.145 -3.289 1.00 31.33 H +ATOM 6009 HG SER H 179 -12.763 -24.485 -3.500 1.00 39.01 H +ATOM 6010 N SER H 180 -9.791 -26.740 -0.798 1.00 20.80 N +ATOM 6011 CA SER H 180 -8.678 -26.119 -0.106 1.00 18.99 C +ATOM 6012 C SER H 180 -7.656 -25.764 -1.166 1.00 18.66 C +ATOM 6013 O SER H 180 -7.268 -26.616 -1.978 1.00 21.82 O +ATOM 6014 CB SER H 180 -8.070 -27.083 0.921 1.00 19.90 C +ATOM 6015 OG SER H 180 -7.001 -26.458 1.603 1.00 19.84 O +ATOM 6016 H SER H 180 -9.597 -27.496 -1.439 1.00 20.80 H +ATOM 6017 HA SER H 180 -9.017 -25.213 0.396 1.00 18.99 H +ATOM 6018 HB3 SER H 180 -7.704 -27.974 0.410 1.00 19.90 H +ATOM 6019 HB2 SER H 180 -8.835 -27.379 1.639 1.00 19.90 H +ATOM 6020 HG SER H 180 -7.324 -25.677 2.058 1.00 19.84 H +ATOM 6021 N VAL H 181 -7.239 -24.503 -1.190 1.00 21.09 N +ATOM 6022 CA VAL H 181 -6.327 -24.046 -2.251 1.00 22.25 C +ATOM 6023 C VAL H 181 -5.106 -23.393 -1.646 1.00 19.85 C +ATOM 6024 O VAL H 181 -5.111 -23.071 -0.485 1.00 22.08 O +ATOM 6025 CB VAL H 181 -7.002 -23.064 -3.260 1.00 24.20 C +ATOM 6026 CG1 VAL H 181 -8.204 -23.743 -3.953 1.00 27.07 C +ATOM 6027 CG2 VAL H 181 -7.374 -21.720 -2.565 1.00 21.03 C +ATOM 6028 H VAL H 181 -7.548 -23.855 -0.479 1.00 21.09 H +ATOM 6029 HA VAL H 181 -5.996 -24.923 -2.808 1.00 22.25 H +ATOM 6030 HB VAL H 181 -6.268 -22.837 -4.033 1.00 24.20 H +ATOM 6031 HG11 VAL H 181 -8.663 -23.044 -4.653 1.00 27.07 H +ATOM 6032 HG12 VAL H 181 -7.862 -24.626 -4.493 1.00 27.07 H +ATOM 6033 HG13 VAL H 181 -8.937 -24.039 -3.203 1.00 27.07 H +ATOM 6034 HG21 VAL H 181 -7.843 -21.053 -3.289 1.00 21.03 H +ATOM 6035 HG22 VAL H 181 -8.068 -21.913 -1.747 1.00 21.03 H +ATOM 6036 HG23 VAL H 181 -6.472 -21.252 -2.172 1.00 21.03 H +ATOM 6037 N VAL H 182 -4.062 -23.226 -2.454 1.00 20.36 N +ATOM 6038 CA VAL H 182 -2.851 -22.535 -2.027 1.00 22.28 C +ATOM 6039 C VAL H 182 -2.266 -21.853 -3.244 1.00 21.00 C +ATOM 6040 O VAL H 182 -2.357 -22.379 -4.355 1.00 23.91 O +ATOM 6041 CB VAL H 182 -1.823 -23.493 -1.355 1.00 22.15 C +ATOM 6042 CG1 VAL H 182 -1.301 -24.534 -2.314 1.00 23.46 C +ATOM 6043 CG2 VAL H 182 -0.663 -22.716 -0.750 1.00 24.17 C +ATOM 6044 H VAL H 182 -4.092 -23.583 -3.398 1.00 20.36 H +ATOM 6045 HA VAL H 182 -3.130 -21.768 -1.304 1.00 22.28 H +ATOM 6046 HB VAL H 182 -2.334 -24.013 -0.545 1.00 22.15 H +ATOM 6047 HG11 VAL H 182 -0.588 -25.178 -1.799 1.00 23.46 H +ATOM 6048 HG12 VAL H 182 -2.131 -25.136 -2.685 1.00 23.46 H +ATOM 6049 HG13 VAL H 182 -0.807 -24.042 -3.152 1.00 23.46 H +ATOM 6050 HG21 VAL H 182 0.039 -23.411 -0.288 1.00 24.17 H +ATOM 6051 HG22 VAL H 182 -0.154 -22.153 -1.533 1.00 24.17 H +ATOM 6052 HG23 VAL H 182 -1.041 -22.027 0.005 1.00 24.17 H +ATOM 6053 N THR H 183 -1.686 -20.678 -3.041 1.00 21.84 N +ATOM 6054 CA THR H 183 -0.935 -20.025 -4.113 1.00 20.45 C +ATOM 6055 C THR H 183 0.543 -20.166 -3.805 1.00 21.02 C +ATOM 6056 O THR H 183 0.969 -19.996 -2.649 1.00 18.60 O +ATOM 6057 CB THR H 183 -1.329 -18.550 -4.308 1.00 24.16 C +ATOM 6058 OG1 THR H 183 -1.194 -17.854 -3.068 1.00 32.35 O +ATOM 6059 CG2 THR H 183 -2.782 -18.447 -4.770 1.00 20.72 C +ATOM 6060 H THR H 183 -1.761 -20.227 -2.141 1.00 21.84 H +ATOM 6061 HA THR H 183 -1.140 -20.556 -5.043 1.00 20.45 H +ATOM 6062 HB THR H 183 -0.677 -18.095 -5.054 1.00 24.16 H +ATOM 6063 HG1 THR H 183 -0.283 -17.905 -2.769 1.00 32.35 H +ATOM 6064 HG21 THR H 183 -3.048 -17.398 -4.904 1.00 20.72 H +ATOM 6065 HG22 THR H 183 -2.901 -18.975 -5.716 1.00 20.72 H +ATOM 6066 HG23 THR H 183 -3.435 -18.894 -4.020 1.00 20.72 H +ATOM 6067 N VAL H 184 1.320 -20.488 -4.836 1.00 18.68 N +ATOM 6068 CA VAL H 184 2.743 -20.791 -4.688 1.00 19.47 C +ATOM 6069 C VAL H 184 3.534 -20.146 -5.852 1.00 17.38 C +ATOM 6070 O VAL H 184 2.932 -19.701 -6.833 1.00 20.16 O +ATOM 6071 CB VAL H 184 2.972 -22.341 -4.663 1.00 19.47 C +ATOM 6072 CG1 VAL H 184 2.210 -23.011 -3.495 1.00 22.28 C +ATOM 6073 CG2 VAL H 184 2.563 -22.989 -6.022 1.00 17.29 C +ATOM 6074 H VAL H 184 0.931 -20.531 -5.767 1.00 18.68 H +ATOM 6075 HA VAL H 184 3.096 -20.369 -3.747 1.00 19.47 H +ATOM 6076 HB VAL H 184 4.037 -22.520 -4.514 1.00 19.47 H +ATOM 6077 HG11 VAL H 184 2.393 -24.085 -3.510 1.00 22.28 H +ATOM 6078 HG12 VAL H 184 2.558 -22.597 -2.549 1.00 22.28 H +ATOM 6079 HG13 VAL H 184 1.142 -22.823 -3.602 1.00 22.28 H +ATOM 6080 HG21 VAL H 184 2.732 -24.065 -5.978 1.00 17.29 H +ATOM 6081 HG22 VAL H 184 1.508 -22.795 -6.215 1.00 17.29 H +ATOM 6082 HG23 VAL H 184 3.163 -22.560 -6.825 1.00 17.29 H +ATOM 6083 N PRO H 185 4.875 -20.092 -5.754 1.00 18.83 N +ATOM 6084 CA PRO H 185 5.633 -19.576 -6.893 1.00 18.60 C +ATOM 6085 C PRO H 185 5.424 -20.473 -8.115 1.00 20.60 C +ATOM 6086 O PRO H 185 5.461 -21.701 -7.991 1.00 17.89 O +ATOM 6087 CB PRO H 185 7.090 -19.674 -6.419 1.00 16.94 C +ATOM 6088 CG PRO H 185 6.963 -19.666 -4.892 1.00 17.74 C +ATOM 6089 CD PRO H 185 5.757 -20.452 -4.626 1.00 17.28 C +ATOM 6090 HA PRO H 185 5.360 -18.544 -7.112 1.00 18.60 H +ATOM 6091 HB3 PRO H 185 7.633 -18.785 -6.740 1.00 16.94 H +ATOM 6092 HB2 PRO H 185 7.509 -20.627 -6.740 1.00 16.94 H +ATOM 6093 HG3 PRO H 185 6.810 -18.643 -4.548 1.00 17.74 H +ATOM 6094 HG2 PRO H 185 7.826 -20.170 -4.456 1.00 17.74 H +ATOM 6095 HD2 PRO H 185 6.000 -21.513 -4.684 1.00 17.28 H +ATOM 6096 HD3 PRO H 185 5.305 -20.113 -3.694 1.00 17.28 H +ATOM 6097 N SER H 186 5.206 -19.869 -9.284 1.00 21.01 N +ATOM 6098 CA SER H 186 5.201 -20.663 -10.523 1.00 19.52 C +ATOM 6099 C SER H 186 6.578 -21.262 -10.836 1.00 17.97 C +ATOM 6100 O SER H 186 6.665 -22.313 -11.482 1.00 19.62 O +ATOM 6101 CB SER H 186 4.678 -19.830 -11.709 1.00 19.20 C +ATOM 6102 OG SER H 186 5.573 -18.798 -12.004 1.00 24.17 O +ATOM 6103 H SER H 186 5.046 -18.872 -9.315 1.00 21.01 H +ATOM 6104 HA SER H 186 4.509 -21.493 -10.376 1.00 19.52 H +ATOM 6105 HB3 SER H 186 3.706 -19.406 -11.455 1.00 19.20 H +ATOM 6106 HB2 SER H 186 4.564 -20.473 -12.582 1.00 19.20 H +ATOM 6107 HG SER H 186 5.437 -18.071 -11.392 1.00 24.17 H +ATOM 6108 N SER H 187 7.652 -20.613 -10.367 1.00 15.44 N +ATOM 6109 CA SER H 187 9.008 -20.985 -10.752 1.00 16.90 C +ATOM 6110 C SER H 187 9.454 -22.329 -10.208 1.00 20.16 C +ATOM 6111 O SER H 187 10.351 -22.950 -10.766 1.00 20.25 O +ATOM 6112 CB SER H 187 10.027 -19.940 -10.287 1.00 17.59 C +ATOM 6113 OG SER H 187 10.055 -19.870 -8.863 1.00 20.51 O +ATOM 6114 H SER H 187 7.536 -19.841 -9.727 1.00 15.44 H +ATOM 6115 HA SER H 187 9.048 -21.033 -11.840 1.00 16.90 H +ATOM 6116 HB3 SER H 187 9.758 -18.965 -10.693 1.00 17.59 H +ATOM 6117 HB2 SER H 187 11.017 -20.208 -10.657 1.00 17.59 H +ATOM 6118 HG SER H 187 10.958 -19.738 -8.566 1.00 20.51 H +ATOM 6119 N SER H 188 8.859 -22.749 -9.104 1.00 21.10 N +ATOM 6120 CA SER H 188 9.331 -23.943 -8.391 1.00 21.94 C +ATOM 6121 C SER H 188 8.369 -25.130 -8.497 1.00 21.25 C +ATOM 6122 O SER H 188 8.458 -26.079 -7.714 1.00 19.18 O +ATOM 6123 CB SER H 188 9.588 -23.593 -6.922 1.00 17.05 C +ATOM 6124 OG SER H 188 8.403 -23.105 -6.334 1.00 21.93 O +ATOM 6125 H SER H 188 8.064 -22.246 -8.736 1.00 21.10 H +ATOM 6126 HA SER H 188 10.281 -24.243 -8.834 1.00 21.94 H +ATOM 6127 HB3 SER H 188 10.364 -22.830 -6.861 1.00 17.05 H +ATOM 6128 HB2 SER H 188 9.917 -24.485 -6.389 1.00 17.05 H +ATOM 6129 HG SER H 188 7.719 -23.777 -6.385 1.00 21.93 H +ATOM 6130 N LEU H 189 7.449 -25.082 -9.462 1.00 20.94 N +ATOM 6131 CA LEU H 189 6.494 -26.174 -9.654 1.00 18.29 C +ATOM 6132 C LEU H 189 7.209 -27.482 -9.992 1.00 16.91 C +ATOM 6133 O LEU H 189 6.677 -28.561 -9.742 1.00 21.60 O +ATOM 6134 CB LEU H 189 5.451 -25.841 -10.734 1.00 18.80 C +ATOM 6135 CG LEU H 189 4.403 -24.808 -10.292 1.00 18.04 C +ATOM 6136 CD1 LEU H 189 3.506 -24.398 -11.476 1.00 23.03 C +ATOM 6137 CD2 LEU H 189 3.573 -25.283 -9.080 1.00 19.22 C +ATOM 6138 H LEU H 189 7.403 -24.282 -10.076 1.00 20.94 H +ATOM 6139 HA LEU H 189 5.963 -26.320 -8.713 1.00 18.29 H +ATOM 6140 HB3 LEU H 189 4.947 -26.756 -11.045 1.00 18.80 H +ATOM 6141 HB2 LEU H 189 5.959 -25.480 -11.628 1.00 18.80 H +ATOM 6142 HG LEU H 189 4.946 -23.916 -9.978 1.00 18.04 H +ATOM 6143 HD11 LEU H 189 2.772 -23.666 -11.140 1.00 23.03 H +ATOM 6144 HD12 LEU H 189 4.120 -23.961 -12.263 1.00 23.03 H +ATOM 6145 HD13 LEU H 189 2.991 -25.277 -11.864 1.00 23.03 H +ATOM 6146 HD21 LEU H 189 2.849 -24.514 -8.811 1.00 19.22 H +ATOM 6147 HD22 LEU H 189 3.047 -26.203 -9.337 1.00 19.22 H +ATOM 6148 HD23 LEU H 189 4.236 -25.468 -8.235 1.00 19.22 H +ATOM 6149 N GLY H 190 8.414 -27.365 -10.543 1.00 20.45 N +ATOM 6150 CA GLY H 190 9.225 -28.520 -10.900 1.00 18.77 C +ATOM 6151 C GLY H 190 10.021 -29.115 -9.749 1.00 26.06 C +ATOM 6152 O GLY H 190 10.514 -30.245 -9.864 1.00 24.39 O +ATOM 6153 H GLY H 190 8.798 -26.449 -10.728 1.00 20.45 H +ATOM 6154 HA3 GLY H 190 9.906 -28.248 -11.707 1.00 18.77 H +ATOM 6155 HA2 GLY H 190 8.586 -29.290 -11.333 1.00 18.77 H +ATOM 6156 N THR H 191 10.161 -28.376 -8.641 1.00 18.47 N +ATOM 6157 CA THR H 191 11.033 -28.839 -7.548 1.00 19.21 C +ATOM 6158 C THR H 191 10.302 -29.118 -6.242 1.00 19.55 C +ATOM 6159 O THR H 191 10.790 -29.908 -5.427 1.00 17.40 O +ATOM 6160 CB THR H 191 12.223 -27.866 -7.266 1.00 17.82 C +ATOM 6161 OG1 THR H 191 11.712 -26.553 -7.019 1.00 17.61 O +ATOM 6162 CG2 THR H 191 13.210 -27.846 -8.427 1.00 19.62 C +ATOM 6163 H THR H 191 9.668 -27.499 -8.553 1.00 18.47 H +ATOM 6164 HA THR H 191 11.469 -29.784 -7.872 1.00 19.21 H +ATOM 6165 HB THR H 191 12.746 -28.208 -6.373 1.00 17.82 H +ATOM 6166 HG1 THR H 191 11.687 -26.059 -7.842 1.00 17.61 H +ATOM 6167 HG21 THR H 191 14.026 -27.160 -8.199 1.00 19.62 H +ATOM 6168 HG22 THR H 191 13.611 -28.848 -8.581 1.00 19.62 H +ATOM 6169 HG23 THR H 191 12.700 -27.516 -9.332 1.00 19.62 H +ATOM 6170 N GLN H 192 9.159 -28.457 -6.030 1.00 13.85 N +ATOM 6171 CA GLN H 192 8.443 -28.576 -4.774 1.00 14.87 C +ATOM 6172 C GLN H 192 7.345 -29.608 -4.929 1.00 19.69 C +ATOM 6173 O GLN H 192 6.807 -29.805 -6.022 1.00 20.81 O +ATOM 6174 CB GLN H 192 7.829 -27.230 -4.346 1.00 16.36 C +ATOM 6175 CG GLN H 192 8.853 -26.051 -4.294 1.00 12.87 C +ATOM 6176 CD GLN H 192 10.142 -26.413 -3.548 1.00 14.91 C +ATOM 6177 OE1 GLN H 192 10.018 -26.595 -2.239 1.00 18.98 O +ATOM 6178 NE2 GLN H 192 11.231 -26.522 -4.142 1.00 12.45 N +ATOM 6179 H GLN H 192 8.779 -27.861 -6.752 1.00 13.85 H +ATOM 6180 HA GLN H 192 9.136 -28.910 -4.002 1.00 14.87 H +ATOM 6181 HB3 GLN H 192 7.357 -27.342 -3.370 1.00 16.36 H +ATOM 6182 HB2 GLN H 192 7.015 -26.972 -5.024 1.00 16.36 H +ATOM 6183 HG3 GLN H 192 8.388 -25.188 -3.816 1.00 12.87 H +ATOM 6184 HG2 GLN H 192 9.098 -25.739 -5.309 1.00 12.87 H +ATOM 6185 HE22 GLN H 192 12.066 -26.762 -3.626 1.00 12.45 H +ATOM 6186 HE21 GLN H 192 11.280 -26.371 -5.139 1.00 12.45 H +ATOM 6187 N THR H 193 7.007 -30.246 -3.821 1.00 18.65 N +ATOM 6188 CA THR H 193 5.930 -31.232 -3.797 1.00 21.90 C +ATOM 6189 C THR H 193 4.785 -30.697 -2.961 1.00 22.36 C +ATOM 6190 O THR H 193 5.008 -30.184 -1.856 1.00 22.52 O +ATOM 6191 CB THR H 193 6.454 -32.582 -3.246 1.00 22.83 C +ATOM 6192 OG1 THR H 193 7.410 -33.128 -4.165 1.00 23.15 O +ATOM 6193 CG2 THR H 193 5.318 -33.574 -3.051 1.00 24.71 C +ATOM 6194 H THR H 193 7.499 -30.057 -2.959 1.00 18.65 H +ATOM 6195 HA THR H 193 5.575 -31.386 -4.816 1.00 21.90 H +ATOM 6196 HB THR H 193 6.942 -32.409 -2.287 1.00 22.83 H +ATOM 6197 HG1 THR H 193 8.143 -32.516 -4.267 1.00 23.15 H +ATOM 6198 HG21 THR H 193 5.716 -34.512 -2.664 1.00 24.71 H +ATOM 6199 HG22 THR H 193 4.596 -33.166 -2.343 1.00 24.71 H +ATOM 6200 HG23 THR H 193 4.826 -33.756 -4.006 1.00 24.71 H +ATOM 6201 N TYR H 194 3.559 -30.801 -3.491 1.00 21.25 N +ATOM 6202 CA TYR H 194 2.372 -30.315 -2.786 1.00 20.44 C +ATOM 6203 C TYR H 194 1.363 -31.432 -2.588 1.00 21.78 C +ATOM 6204 O TYR H 194 0.872 -32.017 -3.542 1.00 21.92 O +ATOM 6205 CB TYR H 194 1.740 -29.138 -3.537 1.00 19.62 C +ATOM 6206 CG TYR H 194 2.702 -27.989 -3.697 1.00 18.66 C +ATOM 6207 CD1 TYR H 194 3.083 -27.226 -2.585 1.00 16.66 C +ATOM 6208 CD2 TYR H 194 3.244 -27.666 -4.940 1.00 17.04 C +ATOM 6209 CE1 TYR H 194 3.989 -26.187 -2.711 1.00 18.00 C +ATOM 6210 CE2 TYR H 194 4.152 -26.581 -5.086 1.00 16.74 C +ATOM 6211 CZ TYR H 194 4.515 -25.861 -3.969 1.00 17.39 C +ATOM 6212 OH TYR H 194 5.389 -24.806 -4.067 1.00 16.40 O +ATOM 6213 H TYR H 194 3.436 -31.224 -4.400 1.00 21.25 H +ATOM 6214 HA TYR H 194 2.683 -29.962 -1.803 1.00 20.44 H +ATOM 6215 HB3 TYR H 194 0.855 -28.798 -2.999 1.00 19.62 H +ATOM 6216 HB2 TYR H 194 1.407 -29.472 -4.520 1.00 19.62 H +ATOM 6217 HD1 TYR H 194 2.669 -27.445 -1.612 1.00 16.66 H +ATOM 6218 HD2 TYR H 194 2.976 -28.243 -5.812 1.00 17.04 H +ATOM 6219 HE1 TYR H 194 4.292 -25.626 -1.839 1.00 18.00 H +ATOM 6220 HE2 TYR H 194 4.545 -26.333 -6.061 1.00 16.74 H +ATOM 6221 HH TYR H 194 5.879 -24.718 -3.246 1.00 16.40 H +ATOM 6222 N ILE H 195 1.109 -31.745 -1.330 1.00 19.39 N +ATOM 6223 CA ILE H 195 0.248 -32.857 -0.957 1.00 21.39 C +ATOM 6224 C ILE H 195 -0.791 -32.346 0.038 1.00 19.56 C +ATOM 6225 O ILE H 195 -0.450 -31.758 1.088 1.00 20.69 O +ATOM 6226 CB ILE H 195 1.057 -34.043 -0.327 1.00 17.67 C +ATOM 6227 CG1 ILE H 195 2.081 -34.621 -1.319 1.00 18.83 C +ATOM 6228 CG2 ILE H 195 0.096 -35.124 0.211 1.00 16.22 C +ATOM 6229 CD1 ILE H 195 3.201 -35.413 -0.656 1.00 22.53 C +ATOM 6230 H ILE H 195 1.519 -31.204 -0.582 1.00 19.39 H +ATOM 6231 HA ILE H 195 -0.266 -33.217 -1.848 1.00 21.39 H +ATOM 6232 HB ILE H 195 1.612 -33.646 0.523 1.00 17.67 H +ATOM 6233 HG13 ILE H 195 2.511 -33.811 -1.908 1.00 18.83 H +ATOM 6234 HG12 ILE H 195 1.567 -35.256 -2.040 1.00 18.83 H +ATOM 6235 HG21 ILE H 195 0.673 -35.940 0.645 1.00 16.22 H +ATOM 6236 HG22 ILE H 195 -0.549 -34.690 0.975 1.00 16.22 H +ATOM 6237 HG23 ILE H 195 -0.516 -35.506 -0.606 1.00 16.22 H +ATOM 6238 HD11 ILE H 195 3.883 -35.788 -1.419 1.00 22.53 H +ATOM 6239 HD12 ILE H 195 3.747 -34.766 0.031 1.00 22.53 H +ATOM 6240 HD13 ILE H 195 2.776 -36.252 -0.105 1.00 22.53 H +ATOM 6241 N CYS H 196 -2.065 -32.558 -0.285 1.00 19.90 N +ATOM 6242 CA CYS H 196 -3.118 -32.212 0.652 1.00 19.79 C +ATOM 6243 C CYS H 196 -3.410 -33.437 1.497 1.00 21.55 C +ATOM 6244 O CYS H 196 -3.564 -34.547 0.971 1.00 23.95 O +ATOM 6245 CB CYS H 196 -4.377 -31.691 -0.055 1.00 24.41 C +ATOM 6246 SG CYS H 196 -5.227 -32.918 -1.071 1.00 25.26 S +ATOM 6247 H CYS H 196 -2.299 -32.960 -1.182 1.00 19.90 H +ATOM 6248 HA CYS H 196 -2.745 -31.426 1.309 1.00 19.79 H +ATOM 6249 HB3 CYS H 196 -4.115 -30.831 -0.671 1.00 24.41 H +ATOM 6250 HB2 CYS H 196 -5.070 -31.294 0.687 1.00 24.41 H +ATOM 6251 N ASN H 197 -3.466 -33.231 2.809 1.00 19.94 N +ATOM 6252 CA ASN H 197 -3.772 -34.289 3.769 1.00 18.88 C +ATOM 6253 C ASN H 197 -5.181 -34.056 4.259 1.00 20.12 C +ATOM 6254 O ASN H 197 -5.456 -33.056 4.927 1.00 21.18 O +ATOM 6255 CB ASN H 197 -2.794 -34.245 4.953 1.00 20.22 C +ATOM 6256 CG ASN H 197 -1.384 -33.849 4.538 1.00 21.82 C +ATOM 6257 OD1 ASN H 197 -0.905 -32.750 4.867 1.00 23.30 O +ATOM 6258 ND2 ASN H 197 -0.717 -34.730 3.783 1.00 22.45 N +ATOM 6259 H ASN H 197 -3.293 -32.309 3.183 1.00 19.94 H +ATOM 6260 HA ASN H 197 -3.710 -35.260 3.277 1.00 18.88 H +ATOM 6261 HB3 ASN H 197 -2.768 -35.221 5.438 1.00 20.22 H +ATOM 6262 HB2 ASN H 197 -3.162 -33.543 5.701 1.00 20.22 H +ATOM 6263 HD22 ASN H 197 0.223 -34.523 3.477 1.00 22.45 H +ATOM 6264 HD21 ASN H 197 -1.153 -35.602 3.520 1.00 22.45 H +ATOM 6265 N VAL H 198 -6.086 -34.960 3.886 1.00 18.09 N +ATOM 6266 CA VAL H 198 -7.502 -34.804 4.172 1.00 21.15 C +ATOM 6267 C VAL H 198 -7.942 -35.813 5.245 1.00 23.81 C +ATOM 6268 O VAL H 198 -7.658 -37.010 5.108 1.00 22.05 O +ATOM 6269 CB VAL H 198 -8.351 -34.974 2.884 1.00 23.03 C +ATOM 6270 CG1 VAL H 198 -9.862 -34.809 3.187 1.00 23.85 C +ATOM 6271 CG2 VAL H 198 -7.909 -33.966 1.806 1.00 23.29 C +ATOM 6272 H VAL H 198 -5.796 -35.788 3.386 1.00 18.09 H +ATOM 6273 HA VAL H 198 -7.665 -33.798 4.560 1.00 21.15 H +ATOM 6274 HB VAL H 198 -8.188 -35.980 2.498 1.00 23.03 H +ATOM 6275 HG11 VAL H 198 -10.433 -34.933 2.267 1.00 23.85 H +ATOM 6276 HG12 VAL H 198 -10.172 -35.562 3.911 1.00 23.85 H +ATOM 6277 HG13 VAL H 198 -10.045 -33.815 3.596 1.00 23.85 H +ATOM 6278 HG21 VAL H 198 -8.516 -34.101 0.911 1.00 23.29 H +ATOM 6279 HG22 VAL H 198 -8.038 -32.951 2.182 1.00 23.29 H +ATOM 6280 HG23 VAL H 198 -6.860 -34.132 1.561 1.00 23.29 H +ATOM 6281 N ASN H 199 -8.603 -35.319 6.303 1.00 22.65 N +ATOM 6282 CA ASN H 199 -9.127 -36.169 7.397 1.00 21.76 C +ATOM 6283 C ASN H 199 -10.626 -36.007 7.521 1.00 22.48 C +ATOM 6284 O ASN H 199 -11.132 -34.884 7.563 1.00 23.20 O +ATOM 6285 CB ASN H 199 -8.514 -35.788 8.754 1.00 24.34 C +ATOM 6286 CG ASN H 199 -7.093 -36.309 8.933 1.00 29.11 C +ATOM 6287 OD1 ASN H 199 -6.712 -36.599 10.173 1.00 30.33 O +ATOM 6288 ND2 ASN H 199 -6.351 -36.425 7.976 1.00 33.89 N +ATOM 6289 H ASN H 199 -8.763 -34.325 6.379 1.00 22.65 H +ATOM 6290 HA ASN H 199 -8.897 -37.212 7.181 1.00 21.76 H +ATOM 6291 HB3 ASN H 199 -9.144 -36.172 9.556 1.00 24.34 H +ATOM 6292 HB2 ASN H 199 -8.518 -34.703 8.861 1.00 24.34 H +ATOM 6293 HD22 ASN H 199 -5.411 -36.771 8.105 1.00 33.89 H +ATOM 6294 HD21 ASN H 199 -6.675 -36.175 7.053 1.00 33.89 H +ATOM 6295 N HIS H 200 -11.339 -37.120 7.582 1.00 23.05 N +ATOM 6296 CA HIS H 200 -12.752 -37.083 7.930 1.00 19.68 C +ATOM 6297 C HIS H 200 -12.949 -38.156 8.991 1.00 23.93 C +ATOM 6298 O HIS H 200 -13.146 -39.337 8.682 1.00 23.06 O +ATOM 6299 CB HIS H 200 -13.643 -37.295 6.682 1.00 17.50 C +ATOM 6300 CG HIS H 200 -15.118 -37.282 6.969 1.00 18.32 C +ATOM 6301 ND1 HIS H 200 -16.035 -38.278 6.971 1.00 20.14 N +ATOM 6302 CD2 HIS H 200 -15.808 -36.132 7.301 1.00 18.10 C +ATOM 6303 CE1 HIS H 200 -17.245 -37.720 7.309 1.00 16.63 C +ATOM 6304 NE2 HIS H 200 -17.082 -36.422 7.500 1.00 25.34 N +ATOM 6305 H HIS H 200 -10.904 -38.010 7.386 1.00 23.05 H +ATOM 6306 HA HIS H 200 -12.982 -36.111 8.366 1.00 19.68 H +ATOM 6307 HB3 HIS H 200 -13.376 -38.237 6.204 1.00 17.50 H +ATOM 6308 HB2 HIS H 200 -13.413 -36.531 5.940 1.00 17.50 H +ATOM 6309 HD2 HIS H 200 -15.321 -35.249 7.357 1.00 18.10 H +ATOM 6310 HE1 HIS H 200 -18.069 -38.301 7.374 1.00 16.63 H +ATOM 6311 HE2 HIS H 200 -17.778 -35.641 7.770 1.00 25.34 H +ATOM 6312 N LYS H 201 -12.869 -37.741 10.253 1.00 20.08 N +ATOM 6313 CA LYS H 201 -12.925 -38.676 11.373 1.00 23.23 C +ATOM 6314 C LYS H 201 -14.183 -39.556 11.445 1.00 20.65 C +ATOM 6315 O LYS H 201 -14.063 -40.760 11.692 1.00 20.17 O +ATOM 6316 CB LYS H 201 -12.661 -37.947 12.708 1.00 24.97 C +ATOM 6317 CG LYS H 201 -12.614 -38.858 13.927 1.00 30.13 C +ATOM 6318 CD LYS H 201 -11.455 -39.859 13.847 1.00 35.19 C +ATOM 6319 CE LYS H 201 -11.512 -40.852 14.998 1.00 41.45 C +ATOM 6320 NZ LYS H 201 -11.279 -40.171 16.293 1.00 43.44 N +ATOM 6321 H LYS H 201 -12.767 -36.757 10.455 1.00 20.08 H +ATOM 6322 HA LYS H 201 -12.088 -39.360 11.234 1.00 23.23 H +ATOM 6323 HB3 LYS H 201 -13.423 -37.182 12.858 1.00 24.97 H +ATOM 6324 HB2 LYS H 201 -11.726 -37.391 12.637 1.00 24.97 H +ATOM 6325 HG3 LYS H 201 -13.556 -39.400 14.011 1.00 30.13 H +ATOM 6326 HG2 LYS H 201 -12.509 -38.253 14.828 1.00 30.13 H +ATOM 6327 HD3 LYS H 201 -10.508 -39.321 13.879 1.00 35.19 H +ATOM 6328 HD2 LYS H 201 -11.505 -40.397 12.901 1.00 35.19 H +ATOM 6329 HE3 LYS H 201 -10.754 -41.622 14.851 1.00 41.45 H +ATOM 6330 HE2 LYS H 201 -12.489 -41.335 15.013 1.00 41.45 H +ATOM 6331 HZ1 LYS H 201 -12.048 -39.546 16.489 1.00 43.44 H +ATOM 6332 HZ2 LYS H 201 -11.210 -40.860 17.028 1.00 43.44 H +ATOM 6333 HZ3 LYS H 201 -10.420 -39.642 16.246 1.00 43.44 H +ATOM 6334 N PRO H 202 -15.395 -38.985 11.227 1.00 22.31 N +ATOM 6335 CA PRO H 202 -16.598 -39.838 11.361 1.00 22.35 C +ATOM 6336 C PRO H 202 -16.620 -41.069 10.444 1.00 20.50 C +ATOM 6337 O PRO H 202 -17.230 -42.092 10.798 1.00 18.73 O +ATOM 6338 CB PRO H 202 -17.750 -38.891 11.007 1.00 22.50 C +ATOM 6339 CG PRO H 202 -17.188 -37.489 11.259 1.00 22.32 C +ATOM 6340 CD PRO H 202 -15.741 -37.593 10.874 1.00 23.64 C +ATOM 6341 HA PRO H 202 -16.700 -40.158 12.398 1.00 22.35 H +ATOM 6342 HB3 PRO H 202 -18.586 -39.072 11.682 1.00 22.50 H +ATOM 6343 HB2 PRO H 202 -17.993 -38.998 9.950 1.00 22.50 H +ATOM 6344 HG3 PRO H 202 -17.263 -37.256 12.321 1.00 22.32 H +ATOM 6345 HG2 PRO H 202 -17.686 -36.777 10.601 1.00 22.32 H +ATOM 6346 HD2 PRO H 202 -15.645 -37.461 9.796 1.00 23.64 H +ATOM 6347 HD3 PRO H 202 -15.155 -36.910 11.489 1.00 23.64 H +ATOM 6348 N SER H 203 -15.962 -40.977 9.289 1.00 18.54 N +ATOM 6349 CA SER H 203 -15.882 -42.110 8.353 1.00 21.27 C +ATOM 6350 C SER H 203 -14.529 -42.833 8.405 1.00 18.35 C +ATOM 6351 O SER H 203 -14.288 -43.756 7.617 1.00 19.37 O +ATOM 6352 CB SER H 203 -16.120 -41.629 6.919 1.00 17.67 C +ATOM 6353 OG SER H 203 -15.061 -40.789 6.492 1.00 20.41 O +ATOM 6354 H SER H 203 -15.502 -40.114 9.037 1.00 18.54 H +ATOM 6355 HA SER H 203 -16.664 -42.825 8.610 1.00 21.27 H +ATOM 6356 HB3 SER H 203 -17.060 -41.080 6.872 1.00 17.67 H +ATOM 6357 HB2 SER H 203 -16.191 -42.490 6.254 1.00 17.67 H +ATOM 6358 HG SER H 203 -15.309 -39.870 6.621 1.00 20.41 H +ATOM 6359 N ASN H 204 -13.652 -42.392 9.307 1.00 19.76 N +ATOM 6360 CA ASN H 204 -12.286 -42.916 9.416 1.00 19.75 C +ATOM 6361 C ASN H 204 -11.542 -42.810 8.091 1.00 25.30 C +ATOM 6362 O ASN H 204 -10.873 -43.739 7.662 1.00 24.43 O +ATOM 6363 CB ASN H 204 -12.275 -44.382 9.910 1.00 24.23 C +ATOM 6364 CG ASN H 204 -12.708 -44.520 11.352 1.00 28.62 C +ATOM 6365 OD1 ASN H 204 -11.782 -44.276 12.278 1.00 25.58 O +ATOM 6366 ND2 ASN H 204 -13.870 -44.833 11.635 1.00 26.22 N +ATOM 6367 H ASN H 204 -13.917 -41.665 9.956 1.00 19.76 H +ATOM 6368 HA ASN H 204 -11.753 -42.311 10.149 1.00 19.75 H +ATOM 6369 HB3 ASN H 204 -11.274 -44.797 9.791 1.00 24.23 H +ATOM 6370 HB2 ASN H 204 -12.928 -44.982 9.277 1.00 24.23 H +ATOM 6371 HD22 ASN H 204 -14.148 -44.922 12.602 1.00 26.22 H +ATOM 6372 HD21 ASN H 204 -14.542 -45.000 10.899 1.00 26.22 H +ATOM 6373 N THR H 205 -11.704 -41.674 7.429 1.00 21.93 N +ATOM 6374 CA THR H 205 -10.997 -41.386 6.201 1.00 23.47 C +ATOM 6375 C THR H 205 -9.763 -40.566 6.544 1.00 23.91 C +ATOM 6376 O THR H 205 -9.854 -39.540 7.229 1.00 25.76 O +ATOM 6377 CB THR H 205 -11.904 -40.616 5.201 1.00 26.33 C +ATOM 6378 OG1 THR H 205 -13.042 -41.424 4.902 1.00 23.72 O +ATOM 6379 CG2 THR H 205 -11.158 -40.302 3.892 1.00 26.70 C +ATOM 6380 H THR H 205 -12.340 -40.972 7.779 1.00 21.93 H +ATOM 6381 HA THR H 205 -10.683 -42.325 5.744 1.00 23.47 H +ATOM 6382 HB THR H 205 -12.235 -39.684 5.659 1.00 26.33 H +ATOM 6383 HG1 THR H 205 -13.528 -41.605 5.710 1.00 23.72 H +ATOM 6384 HG21 THR H 205 -11.821 -39.763 3.215 1.00 26.70 H +ATOM 6385 HG22 THR H 205 -10.284 -39.687 4.109 1.00 26.70 H +ATOM 6386 HG23 THR H 205 -10.839 -41.233 3.423 1.00 26.70 H +ATOM 6387 N LYS H 206 -8.607 -41.055 6.102 1.00 22.12 N +ATOM 6388 CA LYS H 206 -7.383 -40.254 6.057 1.00 23.50 C +ATOM 6389 C LYS H 206 -6.740 -40.492 4.693 1.00 27.90 C +ATOM 6390 O LYS H 206 -6.235 -41.586 4.416 1.00 23.78 O +ATOM 6391 CB LYS H 206 -6.411 -40.637 7.184 1.00 25.16 C +ATOM 6392 CG LYS H 206 -6.916 -40.324 8.578 1.00 26.07 C +ATOM 6393 CD LYS H 206 -5.827 -40.462 9.654 1.00 26.66 C +ATOM 6394 CE LYS H 206 -6.409 -40.139 11.037 1.00 28.61 C +ATOM 6395 NZ LYS H 206 -5.406 -40.364 12.146 1.00 35.64 N +ATOM 6396 H LYS H 206 -8.553 -42.011 5.782 1.00 22.12 H +ATOM 6397 HA LYS H 206 -7.642 -39.199 6.151 1.00 23.50 H +ATOM 6398 HB3 LYS H 206 -5.457 -40.135 7.024 1.00 25.16 H +ATOM 6399 HB2 LYS H 206 -6.178 -41.700 7.114 1.00 25.16 H +ATOM 6400 HG3 LYS H 206 -7.749 -40.985 8.818 1.00 26.07 H +ATOM 6401 HG2 LYS H 206 -7.319 -39.311 8.598 1.00 26.07 H +ATOM 6402 HD3 LYS H 206 -5.010 -39.774 9.434 1.00 26.66 H +ATOM 6403 HD2 LYS H 206 -5.441 -41.481 9.652 1.00 26.66 H +ATOM 6404 HE3 LYS H 206 -7.289 -40.757 11.213 1.00 28.61 H +ATOM 6405 HE2 LYS H 206 -6.744 -39.102 11.056 1.00 28.61 H +ATOM 6406 HZ1 LYS H 206 -5.888 -40.406 13.033 1.00 35.64 H +ATOM 6407 HZ2 LYS H 206 -4.917 -41.234 11.987 1.00 35.64 H +ATOM 6408 HZ3 LYS H 206 -4.742 -39.603 12.160 1.00 35.64 H +ATOM 6409 N VAL H 207 -6.780 -39.470 3.843 1.00 25.04 N +ATOM 6410 CA VAL H 207 -6.355 -39.576 2.452 1.00 28.07 C +ATOM 6411 C VAL H 207 -5.314 -38.487 2.184 1.00 27.72 C +ATOM 6412 O VAL H 207 -5.361 -37.421 2.784 1.00 24.68 O +ATOM 6413 CB VAL H 207 -7.569 -39.391 1.499 1.00 27.57 C +ATOM 6414 CG1 VAL H 207 -7.132 -38.979 0.094 1.00 37.49 C +ATOM 6415 CG2 VAL H 207 -8.389 -40.664 1.437 1.00 34.65 C +ATOM 6416 H VAL H 207 -7.116 -38.569 4.152 1.00 25.04 H +ATOM 6417 HA VAL H 207 -5.907 -40.555 2.283 1.00 28.07 H +ATOM 6418 HB VAL H 207 -8.200 -38.600 1.904 1.00 27.57 H +ATOM 6419 HG11 VAL H 207 -8.011 -38.860 -0.540 1.00 37.49 H +ATOM 6420 HG12 VAL H 207 -6.590 -38.035 0.144 1.00 37.49 H +ATOM 6421 HG13 VAL H 207 -6.483 -39.748 -0.325 1.00 37.49 H +ATOM 6422 HG21 VAL H 207 -9.236 -40.519 0.766 1.00 34.65 H +ATOM 6423 HG22 VAL H 207 -7.768 -41.479 1.067 1.00 34.65 H +ATOM 6424 HG23 VAL H 207 -8.754 -40.910 2.434 1.00 34.65 H +ATOM 6425 N ASP H 208 -4.375 -38.774 1.288 1.00 25.62 N +ATOM 6426 CA ASP H 208 -3.381 -37.784 0.874 1.00 24.55 C +ATOM 6427 C ASP H 208 -3.310 -37.791 -0.640 1.00 28.08 C +ATOM 6428 O ASP H 208 -3.368 -38.857 -1.264 1.00 27.35 O +ATOM 6429 CB ASP H 208 -2.026 -38.102 1.501 1.00 28.68 C +ATOM 6430 CG ASP H 208 -2.105 -38.191 3.020 1.00 32.42 C +ATOM 6431 OD1 ASP H 208 -1.880 -37.174 3.685 1.00 27.91 O +ATOM 6432 OD2 ASP H 208 -2.444 -39.268 3.553 1.00 34.46 O +ATOM 6433 H ASP H 208 -4.336 -39.695 0.875 1.00 25.62 H +ATOM 6434 HA ASP H 208 -3.703 -36.798 1.209 1.00 24.55 H +ATOM 6435 HB3 ASP H 208 -1.307 -37.333 1.220 1.00 28.68 H +ATOM 6436 HB2 ASP H 208 -1.654 -39.045 1.101 1.00 28.68 H +ATOM 6437 N LYS H 209 -3.226 -36.600 -1.231 1.00 20.68 N +ATOM 6438 CA LYS H 209 -3.163 -36.479 -2.680 1.00 22.90 C +ATOM 6439 C LYS H 209 -2.041 -35.523 -3.074 1.00 19.97 C +ATOM 6440 O LYS H 209 -2.057 -34.373 -2.667 1.00 20.11 O +ATOM 6441 CB LYS H 209 -4.502 -35.940 -3.198 1.00 26.29 C +ATOM 6442 CG LYS H 209 -4.573 -35.708 -4.713 1.00 32.34 C +ATOM 6443 CD LYS H 209 -4.816 -36.992 -5.497 1.00 39.53 C +ATOM 6444 CE LYS H 209 -6.053 -37.730 -4.983 1.00 41.20 C +ATOM 6445 NZ LYS H 209 -6.347 -38.946 -5.775 1.00 48.80 N +ATOM 6446 H LYS H 209 -3.205 -35.759 -0.672 1.00 20.68 H +ATOM 6447 HA LYS H 209 -2.974 -37.459 -3.117 1.00 22.90 H +ATOM 6448 HB3 LYS H 209 -4.741 -35.011 -2.680 1.00 26.29 H +ATOM 6449 HB2 LYS H 209 -5.303 -36.617 -2.899 1.00 26.29 H +ATOM 6450 HG3 LYS H 209 -3.646 -35.246 -5.053 1.00 32.34 H +ATOM 6451 HG2 LYS H 209 -5.366 -34.994 -4.933 1.00 32.34 H +ATOM 6452 HD3 LYS H 209 -3.944 -37.641 -5.410 1.00 39.53 H +ATOM 6453 HD2 LYS H 209 -4.948 -36.753 -6.552 1.00 39.53 H +ATOM 6454 HE3 LYS H 209 -6.913 -37.061 -5.013 1.00 41.20 H +ATOM 6455 HE2 LYS H 209 -5.903 -38.005 -3.939 1.00 41.20 H +ATOM 6456 HZ1 LYS H 209 -6.921 -38.701 -6.569 1.00 48.80 H +ATOM 6457 HZ2 LYS H 209 -5.482 -39.355 -6.099 1.00 48.80 H +ATOM 6458 HZ3 LYS H 209 -6.839 -39.613 -5.198 1.00 48.80 H +ATOM 6459 N LYS H 210 -1.094 -36.008 -3.869 1.00 19.67 N +ATOM 6460 CA LYS H 210 -0.050 -35.166 -4.454 1.00 20.50 C +ATOM 6461 C LYS H 210 -0.659 -34.418 -5.634 1.00 21.38 C +ATOM 6462 O LYS H 210 -1.244 -35.028 -6.535 1.00 26.78 O +ATOM 6463 CB LYS H 210 1.147 -36.021 -4.903 1.00 22.61 C +ATOM 6464 CG LYS H 210 2.233 -35.244 -5.635 1.00 23.24 C +ATOM 6465 CD LYS H 210 3.509 -36.084 -5.867 1.00 26.98 C +ATOM 6466 CE LYS H 210 3.240 -37.339 -6.701 1.00 33.47 C +ATOM 6467 NZ LYS H 210 4.450 -38.225 -6.873 1.00 34.55 N +ATOM 6468 H LYS H 210 -1.076 -36.993 -4.091 1.00 19.67 H +ATOM 6469 HA LYS H 210 0.286 -34.445 -3.709 1.00 20.50 H +ATOM 6470 HB3 LYS H 210 0.793 -36.833 -5.539 1.00 22.61 H +ATOM 6471 HB2 LYS H 210 1.581 -36.518 -4.036 1.00 22.61 H +ATOM 6472 HG3 LYS H 210 2.486 -34.350 -5.064 1.00 23.24 H +ATOM 6473 HG2 LYS H 210 1.847 -34.899 -6.594 1.00 23.24 H +ATOM 6474 HD3 LYS H 210 3.933 -36.372 -4.905 1.00 26.98 H +ATOM 6475 HD2 LYS H 210 4.260 -35.472 -6.366 1.00 26.98 H +ATOM 6476 HE3 LYS H 210 2.863 -37.048 -7.681 1.00 33.47 H +ATOM 6477 HE2 LYS H 210 2.434 -37.912 -6.242 1.00 33.47 H +ATOM 6478 HZ1 LYS H 210 4.775 -38.531 -5.967 1.00 34.55 H +ATOM 6479 HZ2 LYS H 210 4.202 -39.030 -7.430 1.00 34.55 H +ATOM 6480 HZ3 LYS H 210 5.183 -37.708 -7.337 1.00 34.55 H +ATOM 6481 N VAL H 211 -0.526 -33.097 -5.624 1.00 20.08 N +ATOM 6482 CA VAL H 211 -1.148 -32.253 -6.654 1.00 20.42 C +ATOM 6483 C VAL H 211 -0.065 -31.792 -7.614 1.00 24.58 C +ATOM 6484 O VAL H 211 0.798 -30.992 -7.251 1.00 23.96 O +ATOM 6485 CB VAL H 211 -1.915 -31.082 -6.024 1.00 17.68 C +ATOM 6486 CG1 VAL H 211 -2.575 -30.195 -7.095 1.00 19.65 C +ATOM 6487 CG2 VAL H 211 -2.962 -31.632 -5.033 1.00 20.38 C +ATOM 6488 H VAL H 211 0.013 -32.649 -4.897 1.00 20.08 H +ATOM 6489 HA VAL H 211 -1.858 -32.864 -7.211 1.00 20.42 H +ATOM 6490 HB VAL H 211 -1.206 -30.471 -5.466 1.00 17.68 H +ATOM 6491 HG11 VAL H 211 -3.109 -29.377 -6.611 1.00 19.65 H +ATOM 6492 HG12 VAL H 211 -1.808 -29.788 -7.754 1.00 19.65 H +ATOM 6493 HG13 VAL H 211 -3.276 -30.791 -7.679 1.00 19.65 H +ATOM 6494 HG21 VAL H 211 -3.509 -30.803 -4.584 1.00 20.38 H +ATOM 6495 HG22 VAL H 211 -3.659 -32.281 -5.563 1.00 20.38 H +ATOM 6496 HG23 VAL H 211 -2.459 -32.201 -4.251 1.00 20.38 H +ATOM 6497 N GLU H 212 -0.118 -32.326 -8.833 1.00 24.67 N +ATOM 6498 CA GLU H 212 0.913 -32.069 -9.831 1.00 29.64 C +ATOM 6499 C GLU H 212 0.417 -31.245 -11.018 1.00 29.34 C +ATOM 6500 O GLU H 212 -0.764 -31.319 -11.369 1.00 25.61 O +ATOM 6501 CB GLU H 212 1.485 -33.399 -10.323 1.00 31.50 C +ATOM 6502 CG GLU H 212 2.206 -34.160 -9.239 1.00 41.93 C +ATOM 6503 CD GLU H 212 2.795 -35.460 -9.723 1.00 47.61 C +ATOM 6504 OE1 GLU H 212 2.024 -36.364 -10.123 1.00 50.28 O +ATOM 6505 OE2 GLU H 212 4.035 -35.583 -9.678 1.00 52.18 O +ATOM 6506 H GLU H 212 -0.888 -32.928 -9.088 1.00 24.67 H +ATOM 6507 HA GLU H 212 1.718 -31.514 -9.349 1.00 29.64 H +ATOM 6508 HB3 GLU H 212 2.168 -33.215 -11.152 1.00 31.50 H +ATOM 6509 HB2 GLU H 212 0.679 -34.014 -10.723 1.00 31.50 H +ATOM 6510 HG3 GLU H 212 1.518 -34.358 -8.417 1.00 41.93 H +ATOM 6511 HG2 GLU H 212 2.998 -33.536 -8.824 1.00 41.93 H +ATOM 6512 N PRO H 213 1.317 -30.453 -11.646 1.00 29.69 N +ATOM 6513 CA PRO H 213 0.926 -29.840 -12.920 1.00 32.23 C +ATOM 6514 C PRO H 213 0.503 -30.957 -13.895 1.00 34.53 C +ATOM 6515 O PRO H 213 1.121 -32.020 -13.894 1.00 32.75 O +ATOM 6516 CB PRO H 213 2.216 -29.154 -13.388 1.00 33.16 C +ATOM 6517 CG PRO H 213 3.007 -28.928 -12.134 1.00 28.54 C +ATOM 6518 CD PRO H 213 2.698 -30.101 -11.257 1.00 31.29 C +ATOM 6519 HA PRO H 213 0.124 -29.116 -12.779 1.00 32.23 H +ATOM 6520 HB3 PRO H 213 1.971 -28.192 -13.839 1.00 33.16 H +ATOM 6521 HB2 PRO H 213 2.766 -29.828 -14.045 1.00 33.16 H +ATOM 6522 HG3 PRO H 213 2.663 -28.014 -11.650 1.00 28.54 H +ATOM 6523 HG2 PRO H 213 4.070 -28.925 -12.373 1.00 28.54 H +ATOM 6524 HD2 PRO H 213 3.364 -30.925 -11.511 1.00 31.29 H +ATOM 6525 HD3 PRO H 213 2.708 -29.783 -10.214 1.00 31.29 H +ATOM 6526 N LYS H 214 -0.552 -30.745 -14.684 1.00 40.54 N +ATOM 6527 CA LYS H 214 -1.057 -31.801 -15.589 1.00 45.30 C +ATOM 6528 C LYS H 214 -0.427 -31.772 -16.988 1.00 50.54 C +ATOM 6529 O LYS H 214 -0.211 -30.703 -17.568 1.00 51.70 O +ATOM 6530 CB LYS H 214 -2.579 -31.765 -15.687 1.00 0.00 C +ATOM 6531 CG LYS H 214 -3.156 -32.871 -16.575 1.00 0.00 C +ATOM 6532 CD LYS H 214 -4.688 -32.950 -16.578 1.00 0.00 C +ATOM 6533 CE LYS H 214 -5.401 -31.814 -17.323 1.00 0.00 C +ATOM 6534 NZ LYS H 214 -6.867 -31.963 -17.335 1.00 0.00 N +ATOM 6535 H LYS H 214 -1.021 -29.851 -14.670 1.00 40.54 H +ATOM 6536 HA LYS H 214 -0.790 -32.758 -15.140 1.00 45.30 H +ATOM 6537 HXT LYS H 214 -0.172 -32.707 -17.465 1.00 50.54 H +ATOM 6538 HB2 LYS H 214 -3.011 -31.885 -14.693 1.00 0.00 H +ATOM 6539 HB3 LYS H 214 -2.895 -30.810 -16.107 1.00 0.00 H +ATOM 6540 HG2 LYS H 214 -2.846 -32.708 -17.607 1.00 0.00 H +ATOM 6541 HG3 LYS H 214 -2.790 -33.840 -16.235 1.00 0.00 H +ATOM 6542 HD2 LYS H 214 -5.004 -33.879 -17.053 1.00 0.00 H +ATOM 6543 HD3 LYS H 214 -5.055 -32.925 -15.552 1.00 0.00 H +ATOM 6544 HE2 LYS H 214 -5.169 -30.863 -16.845 1.00 0.00 H +ATOM 6545 HE3 LYS H 214 -5.063 -31.791 -18.359 1.00 0.00 H +ATOM 6546 HZ1 LYS H 214 -7.213 -31.971 -16.386 1.00 0.00 H +ATOM 6547 HZ2 LYS H 214 -7.280 -31.191 -17.837 1.00 0.00 H +ATOM 6548 HZ3 LYS H 214 -7.114 -32.831 -17.790 1.00 0.00 H +TER 6549 LYS H 214 +END diff --git a/test/PDB/BondsRestoring/4dn4_ag_b.mae b/test/PDB/BondsRestoring/4dn4_ag_b.mae new file mode 100644 index 0000000..03b408a --- /dev/null +++ b/test/PDB/BondsRestoring/4dn4_ag_b.mae @@ -0,0 +1,2074 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_pdb_PDB_format_version + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + "" + 3.0 + /data/user/asadovnikov/git/abase/data/4dn4_H+L|M/prepared_schrod/4dn4_ag_b.pdb + 1 + 2 + m_atom[1003] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_secondary_structure + r_m_pdb_occupancy + r_m_pdb_tfactor + i_m_pdb_convert_problem + i_pdb_PDB_serial + i_pdb_seqres_index + ::: + 1 26 -54.962000 66.935000 -5.075000 9 V M 100 "VAL " " N " 7 0 0 1 56.66 5 1 9 + 2 3 -55.777000 66.490000 -6.246000 9 V M 100 "VAL " " CA " 6 0 0 1 56.18 5 2 9 + 3 2 -57.265000 66.639000 -5.931000 9 V M 100 "VAL " " C " 6 0 0 1 54.54 5 3 9 + 4 15 -57.743000 66.164000 -4.899000 9 V M 100 "VAL " " O " 8 0 0 1 54.46 5 4 9 + 5 3 -55.417000 65.039000 -6.679000 9 V M 100 "VAL " " CB " 6 0 0 1 57.1 5 5 9 + 6 3 -56.482000 64.442000 -7.606000 9 V M 100 "VAL " " CG1" 6 0 0 1 57.79 5 6 9 + 7 3 -54.040000 65.006000 -7.344000 9 V M 100 "VAL " " CG2" 6 0 0 1 59.44 5 7 9 + 8 43 -53.980000 66.834000 -5.290000 9 V M 100 "VAL " " H1 " 1 0 0 1 56.66 5 8 9 + 9 43 -55.164000 67.904000 -4.872000 9 V M 100 "VAL " " H2 " 1 0 0 1 56.66 5 9 9 + 10 41 -55.547000 67.152000 -7.081000 9 V M 100 "VAL " " HA " 1 0 0 1 56.18 5 10 9 + 11 41 -55.371000 64.423000 -5.781000 9 V M 100 "VAL " " HB " 1 0 0 1 57.1 5 11 9 + 12 41 -56.194000 63.429000 -7.886000 9 V M 100 "VAL " "HG11" 1 0 0 1 57.79 5 12 9 + 13 41 -57.441000 64.417000 -7.089000 9 V M 100 "VAL " "HG12" 1 0 0 1 57.79 5 13 9 + 14 41 -56.569000 65.055000 -8.503000 9 V M 100 "VAL " "HG13" 1 0 0 1 57.79 5 14 9 + 15 41 -53.804000 63.984000 -7.641000 9 V M 100 "VAL " "HG21" 1 0 0 1 59.44 5 15 9 + 16 41 -54.046000 65.647000 -8.225000 9 V M 100 "VAL " "HG22" 1 0 0 1 59.44 5 16 9 + 17 41 -53.288000 65.363000 -6.641000 9 V M 100 "VAL " "HG23" 1 0 0 1 59.44 5 17 9 + 18 25 -57.988000 67.301000 -6.831000 10 T M 2 "THR " " N " 7 0 0 1 53.12 <> 18 10 + 19 3 -59.380000 67.674000 -6.587000 10 T M 2 "THR " " CA " 6 0 0 1 51.54 <> 19 10 + 20 2 -60.370000 66.553000 -6.904000 10 T M 2 "THR " " C " 6 0 0 1 50.45 <> 20 10 + 21 15 -60.808000 65.840000 -6.005000 10 T M 2 "THR " " O " 8 0 0 1 49.69 <> 21 10 + 22 3 -59.754000 68.981000 -7.325000 10 T M 2 "THR " " CB " 6 0 0 1 50.33 <> 22 10 + 23 16 -58.859000 70.021000 -6.917000 10 T M 2 "THR " " OG1" 8 0 0 1 53.9 <> 23 10 + 24 3 -61.184000 69.408000 -6.998000 10 T M 2 "THR " " CG2" 6 0 0 1 57.55 <> 24 10 + 25 43 -57.577000 67.562000 -7.716000 10 T M 2 "THR " " H " 1 0 0 1 53.12 <> 25 10 + 26 41 -59.468000 67.879000 -5.520000 10 T M 2 "THR " " HA " 1 0 0 1 51.54 <> 26 10 + 27 41 -59.661000 68.827000 -8.400000 10 T M 2 "THR " " HB " 1 0 0 1 50.33 <> 27 10 + 28 42 -59.086000 70.836000 -7.372000 10 T M 2 "THR " " HG1" 1 0 0 1 53.9 <> 28 10 + 29 41 -61.419000 70.329000 -7.531000 10 T M 2 "THR " "HG21" 1 0 0 1 57.55 <> 29 10 + 30 41 -61.877000 68.624000 -7.305000 10 T M 2 "THR " "HG22" 1 0 0 1 57.55 <> 30 10 + 31 41 -61.277000 69.575000 -5.925000 10 T M 2 "THR " "HG23" 1 0 0 1 57.55 <> 31 10 + 32 25 -60.714000 66.407000 -8.180000 11 C M 2 "CYS " " N " 7 0 0 1 49.65 <> 32 11 + 33 3 -61.690000 65.422000 -8.620000 11 C M 2 "CYS " " CA " 6 0 0 1 47.61 <> 33 11 + 34 2 -61.025000 64.386000 -9.516000 11 C M 2 "CYS " " C " 6 0 0 1 46.85 <> 34 11 + 35 15 -59.889000 64.579000 -9.954000 11 C M 2 "CYS " " O " 8 0 0 1 46.37 <> 35 11 + 36 3 -62.837000 66.119000 -9.356000 11 C M 2 "CYS " " CB " 6 0 0 1 47.15 <> 36 11 + 37 49 -64.111000 66.806000 -8.267000 11 C M 2 "CYS " " SG " 16 0 0 1 51.9 <> 37 11 + 38 43 -60.293000 66.993000 -8.887000 11 C M 2 "CYS " " H " 1 0 0 1 49.65 <> 38 11 + 39 41 -62.095000 64.916000 -7.743000 11 C M 2 "CYS " " HA " 1 0 0 1 47.61 <> 39 11 + 40 41 -63.297000 65.419000 -10.053000 11 C M 2 "CYS " " HB3" 1 0 0 1 47.15 <> 40 11 + 41 41 -62.433000 66.912000 -9.985000 11 C M 2 "CYS " " HB2" 1 0 0 1 47.15 <> 41 11 + 42 25 -61.730000 63.292000 -9.787000 12 C M 2 "CYS " " N " 7 0 0 1 47.05 <> 42 12 + 43 3 -61.223000 62.258000 -10.687000 12 C M 2 "CYS " " CA " 6 0 0 1 48.08 <> 43 12 + 44 2 -62.050000 62.161000 -11.968000 12 C M 2 "CYS " " C " 6 0 0 1 48.75 <> 44 12 + 45 15 -63.282000 62.079000 -11.927000 12 C M 2 "CYS " " O " 8 0 0 1 50.69 <> 45 12 + 46 3 -61.153000 60.904000 -9.981000 12 C M 2 "CYS " " CB " 6 0 0 1 47.99 <> 46 12 + 47 49 -59.984000 60.849000 -8.597000 12 C M 2 "CYS " " SG " 16 0 0 1 56.11 <> 47 12 + 48 43 -62.639000 63.160000 -9.367000 12 C M 2 "CYS " " H " 1 0 0 1 47.05 <> 48 12 + 49 41 -60.208000 62.536000 -10.970000 12 C M 2 "CYS " " HA " 1 0 0 1 48.08 <> 49 12 + 50 41 -60.892000 60.132000 -10.705000 12 C M 2 "CYS " " HB3" 1 0 0 1 47.99 <> 50 12 + 51 41 -62.146000 60.630000 -9.626000 12 C M 2 "CYS " " HB2" 1 0 0 1 47.99 <> 51 12 + 52 25 -61.358000 62.170000 -13.103000 13 Y M 2 "TYR " " N " 7 0 0 1 48.2 <> 52 13 + 53 3 -62.008000 62.162000 -14.409000 13 Y M 2 "TYR " " CA " 6 0 0 1 47.8 <> 53 13 + 54 2 -61.679000 60.885000 -15.180000 13 Y M 2 "TYR " " C " 6 0 0 1 47.74 <> 54 13 + 55 15 -62.518000 60.368000 -15.919000 13 Y M 2 "TYR " " O " 8 0 0 1 48.43 <> 55 13 + 56 3 -61.619000 63.415000 -15.194000 13 Y M 2 "TYR " " CB " 6 0 0 1 47.91 <> 56 13 + 57 2 -61.683000 64.678000 -14.358000 13 Y M 2 "TYR " " CG " 6 0 0 1 49.02 <> 57 13 + 58 2 -60.517000 65.310000 -13.922000 13 Y M 2 "TYR " " CD1" 6 0 0 1 76.76 <> 58 13 + 59 2 -62.911000 65.241000 -14.003000 13 Y M 2 "TYR " " CD2" 6 0 0 1 56.38 <> 59 13 + 60 2 -60.570000 66.471000 -13.152000 13 Y M 2 "TYR " " CE1" 6 0 0 1 28.47 <> 60 13 + 61 2 -62.976000 66.402000 -13.233000 13 Y M 2 "TYR " " CE2" 6 0 0 1 42 <> 61 13 + 62 2 -61.802000 67.010000 -12.813000 13 Y M 2 "TYR " " CZ " 6 0 0 1 90.24 <> 62 13 + 63 16 -61.860000 68.156000 -12.054000 13 Y M 2 "TYR " " OH " 8 0 0 1 56.76 <> 63 13 + 64 43 -60.348000 62.183000 -13.079000 13 Y M 2 "TYR " " H " 1 0 0 1 48.2 <> 64 13 + 65 41 -63.086000 62.188000 -14.248000 13 Y M 2 "TYR " " HA " 1 0 0 1 47.8 <> 65 13 + 66 41 -62.275000 63.519000 -16.058000 13 Y M 2 "TYR " " HB3" 1 0 0 1 47.91 <> 66 13 + 67 41 -60.611000 63.295000 -15.592000 13 Y M 2 "TYR " " HB2" 1 0 0 1 47.91 <> 67 13 + 68 41 -59.552000 64.900000 -14.180000 13 Y M 2 "TYR " " HD1" 1 0 0 1 76.76 <> 68 13 + 69 41 -63.831000 64.777000 -14.325000 13 Y M 2 "TYR " " HD2" 1 0 0 1 56.38 <> 69 13 + 70 41 -59.656000 66.944000 -12.824000 13 Y M 2 "TYR " " HE1" 1 0 0 1 28.47 <> 70 13 + 71 41 -63.935000 66.821000 -12.968000 13 Y M 2 "TYR " " HE2" 1 0 0 1 42 <> 71 13 + 72 42 -62.749000 68.516000 -12.085000 13 Y M 2 "TYR " " HH " 1 0 0 1 56.76 <> 72 13 + 73 25 -60.458000 60.389000 -15.001000 14 N M 2 "ASN " " N " 7 0 0 1 47.51 <> 73 14 + 74 3 -60.060000 59.074000 -15.493000 14 N M 2 "ASN " " CA " 6 0 0 1 48.02 <> 74 14 + 75 2 -59.475000 58.235000 -14.371000 14 N M 2 "ASN " " C " 6 0 0 1 48.03 <> 75 14 + 76 15 -58.746000 58.749000 -13.522000 14 N M 2 "ASN " " O " 8 0 0 1 48.78 <> 76 14 + 77 3 -59.032000 59.193000 -16.618000 14 N M 2 "ASN " " CB " 6 0 0 1 48.48 <> 77 14 + 78 2 -59.637000 59.693000 -17.913000 14 N M 2 "ASN " " CG " 6 0 0 1 55.21 <> 78 14 + 79 15 -59.766000 58.799000 -18.894000 14 N M 2 "ASN " " OD1" 8 0 0 1 49.65 <> 79 14 + 80 25 -59.985000 60.867000 -18.035000 14 N M 2 "ASN " " ND2" 7 0 0 1 39.88 <> 80 14 + 81 43 -59.761000 60.928000 -14.507000 14 N M 2 "ASN " " H " 1 0 0 1 47.51 <> 81 14 + 82 41 -60.943000 58.567000 -15.882000 14 N M 2 "ASN " " HA " 1 0 0 1 48.02 <> 82 14 + 83 41 -58.566000 58.222000 -16.787000 14 N M 2 "ASN " " HB3" 1 0 0 1 48.48 <> 83 14 + 84 41 -58.232000 59.866000 -16.308000 14 N M 2 "ASN " " HB2" 1 0 0 1 48.48 <> 84 14 + 85 43 -60.387000 61.187000 -18.905000 14 N M 2 "ASN " "HD22" 1 0 0 1 39.88 <> 85 14 + 86 43 -59.869000 61.511000 -17.266000 14 N M 2 "ASN " "HD21" 1 0 0 1 39.88 <> 86 14 + 87 25 -59.795000 56.945000 -14.370000 15 F M 2 "PHE " " N " 7 0 0 1 48.3 <> 87 15 + 88 3 -59.224000 56.021000 -13.396000 15 F M 2 "PHE " " CA " 6 0 0 1 48.9 <> 88 15 + 89 2 -57.920000 55.427000 -13.905000 15 F M 2 "PHE " " C " 6 0 0 1 49.4 <> 89 15 + 90 15 -57.719000 55.300000 -15.113000 15 F M 2 "PHE " " O " 8 0 0 1 50.62 <> 90 15 + 91 3 -60.209000 54.896000 -13.058000 15 F M 2 "PHE " " CB " 6 0 0 1 47.85 <> 91 15 + 92 2 -61.429000 55.356000 -12.313000 15 F M 2 "PHE " " CG " 6 0 0 1 51.12 <> 92 15 + 93 2 -62.700000 54.985000 -12.741000 15 F M 2 "PHE " " CD1" 6 0 0 1 114.2 <> 93 15 + 94 2 -61.312000 56.160000 -11.182000 15 F M 2 "PHE " " CD2" 6 0 0 1 92.34 <> 94 15 + 95 2 -63.837000 55.408000 -12.054000 15 F M 2 "PHE " " CE1" 6 0 0 1 113.72 <> 95 15 + 96 2 -62.441000 56.587000 -10.492000 15 F M 2 "PHE " " CE2" 6 0 0 1 68.14 <> 96 15 + 97 2 -63.705000 56.211000 -10.927000 15 F M 2 "PHE " " CZ " 6 0 0 1 81.63 <> 97 15 + 98 43 -60.446000 56.586000 -15.053000 15 F M 2 "PHE " " H " 1 0 0 1 48.3 <> 98 15 + 99 41 -59.013000 56.576000 -12.482000 15 F M 2 "PHE " " HA " 1 0 0 1 48.9 <> 99 15 + 100 41 -59.697000 54.130000 -12.475000 15 F M 2 "PHE " " HB3" 1 0 0 1 47.85 <> 100 15 + 101 41 -60.514000 54.395000 -13.977000 15 F M 2 "PHE " " HB2" 1 0 0 1 47.85 <> 101 15 + 102 41 -62.815000 54.362000 -13.616000 15 F M 2 "PHE " " HD1" 1 0 0 1 114.2 <> 102 15 + 103 41 -60.336000 56.459000 -10.831000 15 F M 2 "PHE " " HD2" 1 0 0 1 92.34 <> 103 15 + 104 41 -64.817000 55.112000 -12.398000 15 F M 2 "PHE " " HE1" 1 0 0 1 113.72 <> 104 15 + 105 41 -62.335000 57.211000 -9.617000 15 F M 2 "PHE " " HE2" 1 0 0 1 68.14 <> 105 15 + 106 41 -64.584000 56.540000 -10.393000 15 F M 2 "PHE " " HZ " 1 0 0 1 81.63 <> 106 15 + 107 25 -57.038000 55.066000 -12.977000 16 T M 2 "THR " " N " 7 0 0 1 50.01 <> 107 16 + 108 3 -55.871000 54.259000 -13.303000 16 T M 2 "THR " " CA " 6 0 0 1 51.52 <> 108 16 + 109 2 -56.365000 52.896000 -13.774000 16 T M 2 "THR " " C " 6 0 0 1 52.54 <> 109 16 + 110 15 -57.301000 52.335000 -13.199000 16 T M 2 "THR " " O " 8 0 0 1 53.22 <> 110 16 + 111 3 -54.913000 54.094000 -12.091000 16 T M 2 "THR " " CB " 6 0 0 1 51.63 <> 111 16 + 112 16 -53.673000 53.518000 -12.520000 16 T M 2 "THR " " OG1" 8 0 0 1 52.23 <> 112 16 + 113 3 -55.524000 53.206000 -10.999000 16 T M 2 "THR " " CG2" 6 0 0 1 54.97 <> 113 16 + 114 43 -57.169000 55.352000 -12.017000 16 T M 2 "THR " " H " 1 0 0 1 50.01 <> 114 16 + 115 41 -55.328000 54.738000 -14.118000 16 T M 2 "THR " " HA " 1 0 0 1 51.52 <> 115 16 + 116 41 -54.713000 55.079000 -11.668000 16 T M 2 "THR " " HB " 1 0 0 1 51.63 <> 116 16 + 117 42 -53.044000 54.217000 -12.711000 16 T M 2 "THR " " HG1" 1 0 0 1 52.23 <> 117 16 + 118 41 -54.823000 53.116000 -10.169000 16 T M 2 "THR " "HG21" 1 0 0 1 54.97 <> 118 16 + 119 41 -56.452000 53.654000 -10.643000 16 T M 2 "THR " "HG22" 1 0 0 1 54.97 <> 119 16 + 120 41 -55.732000 52.217000 -11.408000 16 T M 2 "THR " "HG23" 1 0 0 1 54.97 <> 120 16 + 121 25 -55.741000 52.366000 -14.818000 17 N M 2 "ASN " " N " 7 0 0 1 53.89 <> 121 17 + 122 3 -56.112000 51.047000 -15.323000 17 N M 2 "ASN " " CA " 6 0 0 1 54.67 <> 122 17 + 123 2 -55.037000 50.001000 -15.048000 17 N M 2 "ASN " " C " 6 0 0 1 53.5 <> 123 17 + 124 15 -55.024000 48.933000 -15.666000 17 N M 2 "ASN " " O " 8 0 0 1 55.5 <> 124 17 + 125 3 -56.463000 51.111000 -16.817000 17 N M 2 "ASN " " CB " 6 0 0 1 55.28 <> 125 17 + 126 2 -57.854000 51.682000 -17.070000 17 N M 2 "ASN " " CG " 6 0 0 1 60.47 <> 126 17 + 127 15 -58.737000 51.614000 -16.211000 17 N M 2 "ASN " " OD1" 8 0 0 1 84.27 <> 127 17 + 128 25 -58.052000 52.250000 -18.258000 17 N M 2 "ASN " " ND2" 7 0 0 1 50.62 <> 128 17 + 129 43 -54.998000 52.876000 -15.275000 17 N M 2 "ASN " " H " 1 0 0 1 53.89 <> 129 17 + 130 41 -57.011000 50.736000 -14.791000 17 N M 2 "ASN " " HA " 1 0 0 1 54.67 <> 130 17 + 131 41 -56.398000 50.112000 -17.248000 17 N M 2 "ASN " " HB3" 1 0 0 1 55.28 <> 131 17 + 132 41 -55.722000 51.718000 -17.337000 17 N M 2 "ASN " " HB2" 1 0 0 1 55.28 <> 132 17 + 133 43 -58.953000 52.646000 -18.484000 17 N M 2 "ASN " "HD22" 1 0 0 1 50.62 <> 133 17 + 134 43 -57.301000 52.285000 -18.933000 17 N M 2 "ASN " "HD21" 1 0 0 1 50.62 <> 134 17 + 135 25 -54.141000 50.318000 -14.117000 18 R M 2 "ARG " " N " 7 0 0 1 50.52 <> 135 18 + 136 3 -53.028000 49.440000 -13.786000 18 R M 2 "ARG " " CA " 6 0 0 1 48.56 <> 136 18 + 137 2 -52.910000 49.254000 -12.279000 18 R M 2 "ARG " " C " 6 0 0 1 47.09 <> 137 18 + 138 15 -52.719000 50.221000 -11.538000 18 R M 2 "ARG " " O " 8 0 0 1 46.4 <> 138 18 + 139 3 -51.726000 49.999000 -14.367000 18 R M 2 "ARG " " CB " 6 0 0 1 49.11 <> 139 18 + 140 3 -50.542000 49.057000 -14.274000 18 R M 2 "ARG " " CG " 6 0 0 1 47.33 <> 140 18 + 141 3 -49.301000 49.688000 -14.872000 18 R M 2 "ARG " " CD " 6 0 0 1 35.8 <> 141 18 + 142 25 -48.103000 48.922000 -14.537000 18 R M 2 "ARG " " NE " 7 0 0 1 50.73 <> 142 18 + 143 2 -46.855000 49.311000 -14.788000 18 R M 2 "ARG " " CZ " 6 0 0 1 16.96 <> 143 18 + 144 25 -46.611000 50.471000 -15.385000 18 R M 2 "ARG " " NH1" 7 0 0 1 36.06 <> 144 18 + 145 31 -45.845000 48.530000 -14.436000 18 R M 2 "ARG " " NH2" 7 1 0 1 31.86 <> 145 18 + 146 43 -54.221000 51.191000 -13.615000 18 R M 2 "ARG " " H " 1 0 0 1 50.52 <> 146 18 + 147 41 -53.214000 48.466000 -14.238000 18 R M 2 "ARG " " HA " 1 0 0 1 48.56 <> 147 18 + 148 41 -51.481000 50.937000 -13.868000 18 R M 2 "ARG " " HB3" 1 0 0 1 49.11 <> 148 18 + 149 41 -51.885000 50.277000 -15.409000 18 R M 2 "ARG " " HB2" 1 0 0 1 49.11 <> 149 18 + 150 41 -50.771000 48.133000 -14.805000 18 R M 2 "ARG " " HG3" 1 0 0 1 47.33 <> 150 18 + 151 41 -50.356000 48.810000 -13.229000 18 R M 2 "ARG " " HG2" 1 0 0 1 47.33 <> 151 18 + 152 41 -49.196000 50.707000 -14.499000 18 R M 2 "ARG " " HD3" 1 0 0 1 35.8 <> 152 18 + 153 41 -49.407000 49.741000 -15.956000 18 R M 2 "ARG " " HD2" 1 0 0 1 35.8 <> 153 18 + 154 43 -48.274000 48.037000 -14.082000 18 R M 2 "ARG " " HE " 1 0 0 1 50.73 <> 154 18 + 155 43 -45.659000 50.754000 -15.569000 18 R M 2 "ARG " "HH12" 1 0 0 1 36.06 <> 155 18 + 156 43 -47.377000 51.071000 -15.655000 18 R M 2 "ARG " "HH11" 1 0 0 1 36.06 <> 156 18 + 157 44 -44.895000 48.818000 -14.623000 18 R M 2 "ARG " "HH22" 1 0 0 1 31.86 <> 157 18 + 158 44 -46.025000 47.647000 -13.981000 18 R M 2 "ARG " "HH21" 1 0 0 1 31.86 <> 158 18 + 159 25 -53.028000 48.003000 -11.840000 19 K M 2 "LYS " " N " 7 0 0 1 46.27 <> 159 19 + 160 3 -52.931000 47.650000 -10.426000 19 K M 2 "LYS " " CA " 6 0 0 1 45.96 <> 160 19 + 161 2 -51.572000 48.043000 -9.835000 19 K M 2 "LYS " " C " 6 0 0 1 45.28 <> 161 19 + 162 15 -50.522000 47.749000 -10.418000 19 K M 2 "LYS " " O " 8 0 0 1 45.45 <> 162 19 + 163 3 -53.184000 46.150000 -10.230000 19 K M 2 "LYS " " CB " 6 0 0 1 45.4 <> 163 19 + 164 3 -53.143000 45.696000 -8.774000 19 K M 2 "LYS " " CG " 6 0 0 1 52.78 <> 164 19 + 165 3 -52.911000 44.201000 -8.637000 19 K M 2 "LYS " " CD " 6 0 0 1 116.21 <> 165 19 + 166 3 -52.790000 43.809000 -7.171000 19 K M 2 "LYS " " CE " 6 0 0 1 85.01 <> 166 19 + 167 32 -52.192000 42.457000 -6.998000 19 K M 2 "LYS " " NZ " 7 1 0 1 46.96 <> 167 19 + 168 43 -53.192000 47.251000 -12.495000 19 K M 2 "LYS " " H " 1 0 0 1 46.27 <> 168 19 + 169 41 -53.705000 48.197000 -9.887000 19 K M 2 "LYS " " HA " 1 0 0 1 45.96 <> 169 19 + 170 41 -52.454000 45.582000 -10.806000 19 K M 2 "LYS " " HB3" 1 0 0 1 45.4 <> 170 19 + 171 41 -54.149000 45.887000 -10.664000 19 K M 2 "LYS " " HB2" 1 0 0 1 45.4 <> 171 19 + 172 41 -54.079000 45.964000 -8.285000 19 K M 2 "LYS " " HG3" 1 0 0 1 52.78 <> 172 19 + 173 41 -52.354000 46.235000 -8.249000 19 K M 2 "LYS " " HG2" 1 0 0 1 52.78 <> 173 19 + 174 41 -51.997000 43.926000 -9.163000 19 K M 2 "LYS " " HD3" 1 0 0 1 116.21 <> 174 19 + 175 41 -53.743000 43.662000 -9.089000 19 K M 2 "LYS " " HD2" 1 0 0 1 116.21 <> 175 19 + 176 41 -53.776000 43.831000 -6.707000 19 K M 2 "LYS " " HE3" 1 0 0 1 85.01 <> 176 19 + 177 41 -52.179000 44.545000 -6.648000 19 K M 2 "LYS " " HE2" 1 0 0 1 85.01 <> 177 19 + 178 44 -51.311000 42.413000 -7.490000 19 K M 2 "LYS " " HZ1" 1 0 0 1 46.96 <> 178 19 + 179 44 -52.038000 42.280000 -6.016000 19 K M 2 "LYS " " HZ2" 1 0 0 1 46.96 <> 179 19 + 180 44 -52.821000 41.760000 -7.371000 19 K M 2 "LYS " " HZ3" 1 0 0 1 46.96 <> 180 19 + 181 25 -51.615000 48.707000 -8.679000 20 I M 2 "ILE " " N " 7 0 0 1 43.69 <> 181 20 + 182 3 -50.422000 49.082000 -7.919000 20 I M 2 "ILE " " CA " 6 0 0 1 42.07 <> 182 20 + 183 2 -50.239000 48.120000 -6.742000 20 I M 2 "ILE " " C " 6 0 0 1 41.76 <> 183 20 + 184 15 -51.215000 47.695000 -6.120000 20 I M 2 "ILE " " O " 8 0 0 1 42.58 <> 184 20 + 185 3 -50.522000 50.532000 -7.372000 20 I M 2 "ILE " " CB " 6 0 0 1 41.16 <> 185 20 + 186 3 -51.039000 51.494000 -8.445000 20 I M 2 "ILE " " CG1" 6 0 0 1 42.71 <> 186 20 + 187 3 -49.170000 51.015000 -6.845000 20 I M 2 "ILE " " CG2" 6 0 0 1 45.76 <> 187 20 + 188 3 -51.580000 52.809000 -7.898000 20 I M 2 "ILE " " CD1" 6 0 0 1 20.08 <> 188 20 + 189 43 -52.505000 48.978000 -8.285000 20 I M 2 "ILE " " H " 1 0 0 1 43.69 <> 189 20 + 190 41 -49.552000 49.011000 -8.571000 20 I M 2 "ILE " " HA " 1 0 0 1 42.07 <> 190 20 + 191 41 -51.230000 50.535000 -6.543000 20 I M 2 "ILE " " HB " 1 0 0 1 41.16 <> 191 20 + 192 41 -51.815000 51.000000 -9.030000 20 I M 2 "ILE " "HG13" 1 0 0 1 42.71 <> 192 20 + 193 41 -50.242000 51.701000 -9.159000 20 I M 2 "ILE " "HG12" 1 0 0 1 42.71 <> 193 20 + 194 41 -49.269000 52.033000 -6.468000 20 I M 2 "ILE " "HG21" 1 0 0 1 45.76 <> 194 20 + 195 41 -48.839000 50.360000 -6.039000 20 I M 2 "ILE " "HG22" 1 0 0 1 45.76 <> 195 20 + 196 41 -48.437000 50.996000 -7.652000 20 I M 2 "ILE " "HG23" 1 0 0 1 45.76 <> 196 20 + 197 41 -51.925000 53.432000 -8.723000 20 I M 2 "ILE " "HD11" 1 0 0 1 20.08 <> 197 20 + 198 41 -52.412000 52.608000 -7.223000 20 I M 2 "ILE " "HD12" 1 0 0 1 20.08 <> 198 20 + 199 41 -50.791000 53.330000 -7.356000 20 I M 2 "ILE " "HD13" 1 0 0 1 20.08 <> 199 20 + 200 25 -48.987000 47.783000 -6.442000 21 S M 2 "SER " " N " 7 0 0 1 41.68 <> 200 21 + 201 3 -48.648000 47.024000 -5.241000 21 S M 2 "SER " " CA " 6 0 0 1 42.93 <> 201 21 + 202 2 -48.910000 47.860000 -3.988000 21 S M 2 "SER " " C " 6 0 0 1 44.27 <> 202 21 + 203 15 -48.605000 49.057000 -3.959000 21 S M 2 "SER " " O " 8 0 0 1 44.75 <> 203 21 + 204 3 -47.178000 46.614000 -5.273000 21 S M 2 "SER " " CB " 6 0 0 1 42.89 <> 204 21 + 205 16 -46.808000 45.972000 -4.065000 21 S M 2 "SER " " OG " 8 0 0 1 44.34 <> 205 21 + 206 43 -48.231000 48.053000 -7.055000 21 S M 2 "SER " " H " 1 0 0 1 41.68 <> 206 21 + 207 41 -49.265000 46.126000 -5.203000 21 S M 2 "SER " " HA " 1 0 0 1 42.93 <> 207 21 + 208 41 -46.558000 47.498000 -5.419000 21 S M 2 "SER " " HB3" 1 0 0 1 42.89 <> 208 21 + 209 41 -47.008000 45.937000 -6.110000 21 S M 2 "SER " " HB2" 1 0 0 1 42.89 <> 209 21 + 210 42 -47.064000 45.047000 -4.102000 21 S M 2 "SER " " HG " 1 0 0 1 44.34 <> 210 21 + 211 25 -49.472000 47.226000 -2.958000 22 V M 2 "VAL " " N " 7 0 0 1 44.55 <> 211 22 + 212 3 -49.753000 47.907000 -1.686000 22 V M 2 "VAL " " CA " 6 0 0 1 44.58 <> 212 22 + 213 2 -48.476000 48.449000 -1.036000 22 V M 2 "VAL " " C " 6 0 0 1 44.13 <> 213 22 + 214 15 -48.528000 49.405000 -0.260000 22 V M 2 "VAL " " O " 8 0 0 1 45.12 <> 214 22 + 215 3 -50.535000 47.011000 -0.675000 22 V M 2 "VAL " " CB " 6 0 0 1 45.77 <> 215 22 + 216 3 -51.961000 46.750000 -1.162000 22 V M 2 "VAL " " CG1" 6 0 0 1 43.42 <> 216 22 + 217 3 -49.795000 45.696000 -0.394000 22 V M 2 "VAL " " CG2" 6 0 0 1 47.05 <> 217 22 + 218 43 -49.717000 46.250000 -3.039000 22 V M 2 "VAL " " H " 1 0 0 1 44.55 <> 218 22 + 219 41 -50.387000 48.764000 -1.913000 22 V M 2 "VAL " " HA " 1 0 0 1 44.58 <> 219 22 + 220 41 -50.603000 47.558000 0.265000 22 V M 2 "VAL " " HB " 1 0 0 1 45.77 <> 220 22 + 221 41 -52.483000 46.123000 -0.439000 22 V M 2 "VAL " "HG11" 1 0 0 1 43.42 <> 221 22 + 222 41 -52.488000 47.698000 -1.269000 22 V M 2 "VAL " "HG12" 1 0 0 1 43.42 <> 222 22 + 223 41 -51.929000 46.242000 -2.126000 22 V M 2 "VAL " "HG13" 1 0 0 1 43.42 <> 223 22 + 224 41 -50.370000 45.099000 0.314000 22 V M 2 "VAL " "HG21" 1 0 0 1 47.05 <> 224 22 + 225 41 -49.675000 45.140000 -1.324000 22 V M 2 "VAL " "HG22" 1 0 0 1 47.05 <> 225 22 + 226 41 -48.814000 45.914000 0.028000 22 V M 2 "VAL " "HG23" 1 0 0 1 47.05 <> 226 22 + 227 25 -47.341000 47.829000 -1.362000 23 Q M 2 "GLN " " N " 7 0 0 1 42.45 <> 227 23 + 228 3 -46.025000 48.262000 -0.880000 23 Q M 2 "GLN " " CA " 6 0 0 1 40.34 <> 228 23 + 229 2 -45.670000 49.686000 -1.313000 23 Q M 2 "GLN " " C " 6 0 0 1 38.88 <> 229 23 + 230 15 -44.764000 50.305000 -0.748000 23 Q M 2 "GLN " " O " 8 0 0 1 37.85 <> 230 23 + 231 3 -44.937000 47.306000 -1.369000 23 Q M 2 "GLN " " CB " 6 0 0 1 40.25 <> 231 23 + 232 3 -45.015000 45.898000 -0.799000 23 Q M 2 "GLN " " CG " 6 0 0 1 37.88 <> 232 23 + 233 2 -43.829000 45.040000 -1.212000 23 Q M 2 "GLN " " CD " 6 0 0 1 121.52 <> 233 23 + 234 15 -44.088000 43.765000 -1.473000 23 Q M 2 "GLN " " OE1" 8 0 0 1 35.95 <> 234 23 + 235 25 -42.694000 45.518000 -1.295000 23 Q M 2 "GLN " " NE2" 7 0 0 1 25.18 <> 235 23 + 236 43 -47.363000 47.021000 -1.968000 23 Q M 2 "GLN " " H " 1 0 0 1 42.45 <> 236 23 + 237 41 -46.037000 48.232000 0.210000 23 Q M 2 "GLN " " HA " 1 0 0 1 40.34 <> 237 23 + 238 41 -43.958000 47.731000 -1.148000 23 Q M 2 "GLN " " HB3" 1 0 0 1 40.25 <> 238 23 + 239 41 -44.963000 47.256000 -2.458000 23 Q M 2 "GLN " " HB2" 1 0 0 1 40.25 <> 239 23 + 240 41 -45.939000 45.423000 -1.131000 23 Q M 2 "GLN " " HG3" 1 0 0 1 37.88 <> 240 23 + 241 41 -45.064000 45.950000 0.289000 23 Q M 2 "GLN " " HG2" 1 0 0 1 37.88 <> 241 23 + 242 43 -41.918000 44.933000 -1.571000 23 Q M 2 "GLN " "HE22" 1 0 0 1 25.18 <> 242 23 + 243 43 -42.541000 46.494000 -1.087000 23 Q M 2 "GLN " "HE21" 1 0 0 1 25.18 <> 243 23 + 244 25 -46.389000 50.194000 -2.314000 24 R M 2 "ARG " " N " 7 0 0 1 37.91 <> 244 24 + 245 3 -46.146000 51.528000 -2.869000 24 R M 2 "ARG " " CA " 6 0 0 1 36.6 <> 245 24 + 246 2 -47.215000 52.513000 -2.432000 24 R M 2 "ARG " " C " 6 0 0 1 34.81 <> 246 24 + 247 15 -47.205000 53.675000 -2.842000 24 R M 2 "ARG " " O " 8 0 0 1 33.42 <> 247 24 + 248 3 -46.111000 51.479000 -4.401000 24 R M 2 "ARG " " CB " 6 0 0 1 36.58 <> 248 24 + 249 3 -45.098000 50.520000 -4.991000 24 R M 2 "ARG " " CG " 6 0 0 1 37.05 <> 249 24 + 250 3 -43.673000 51.000000 -4.783000 24 R M 2 "ARG " " CD " 6 0 0 1 62.4 <> 250 24 + 251 25 -42.779000 50.412000 -5.776000 24 R M 2 "ARG " " NE " 7 0 0 1 68.26 <> 251 24 + 252 2 -42.168000 49.240000 -5.640000 24 R M 2 "ARG " " CZ " 6 0 0 1 27.54 <> 252 24 + 253 25 -42.343000 48.505000 -4.548000 24 R M 2 "ARG " " NH1" 7 0 0 1 62.7 <> 253 24 + 254 31 -41.377000 48.800000 -6.604000 24 R M 2 "ARG " " NH2" 7 1 0 1 41.81 <> 254 24 + 255 43 -47.138000 49.654000 -2.723000 24 R M 2 "ARG " " H " 1 0 0 1 37.91 <> 255 24 + 256 41 -45.180000 51.883000 -2.511000 24 R M 2 "ARG " " HA " 1 0 0 1 36.6 <> 256 24 + 257 41 -45.928000 52.481000 -4.790000 24 R M 2 "ARG " " HB3" 1 0 0 1 36.58 <> 257 24 + 258 41 -47.104000 51.231000 -4.776000 24 R M 2 "ARG " " HB2" 1 0 0 1 36.58 <> 258 24 + 259 41 -45.289000 50.402000 -6.058000 24 R M 2 "ARG " " HG3" 1 0 0 1 37.05 <> 259 24 + 260 41 -45.220000 49.538000 -4.535000 24 R M 2 "ARG " " HG2" 1 0 0 1 37.05 <> 260 24 + 261 41 -43.339000 50.722000 -3.784000 24 R M 2 "ARG " " HD3" 1 0 0 1 62.4 <> 261 24 + 262 41 -43.641000 52.087000 -4.864000 24 R M 2 "ARG " " HD2" 1 0 0 1 62.4 <> 262 24 + 263 43 -42.638000 50.961000 -6.612000 24 R M 2 "ARG " " HE " 1 0 0 1 68.26 <> 263 24 + 264 43 -41.873000 47.616000 -4.457000 24 R M 2 "ARG " "HH12" 1 0 0 1 62.7 <> 264 24 + 265 43 -42.946000 48.835000 -3.808000 24 R M 2 "ARG " "HH11" 1 0 0 1 62.7 <> 265 24 + 266 44 -40.910000 47.910000 -6.507000 24 R M 2 "ARG " "HH22" 1 0 0 1 41.81 <> 266 24 + 267 44 -41.240000 49.354000 -7.437000 24 R M 2 "ARG " "HH21" 1 0 0 1 41.81 <> 267 24 + 268 25 -48.136000 52.040000 -1.599000 25 L M 2 "LEU " " N " 7 0 2 1 34.56 <> 268 25 + 269 3 -49.257000 52.854000 -1.156000 25 L M 2 "LEU " " CA " 6 0 2 1 34.49 <> 269 25 + 270 2 -49.118000 53.226000 0.315000 25 L M 2 "LEU " " C " 6 0 2 1 34.89 <> 270 25 + 271 15 -48.941000 52.359000 1.176000 25 L M 2 "LEU " " O " 8 0 2 1 34.91 <> 271 25 + 272 3 -50.582000 52.134000 -1.427000 25 L M 2 "LEU " " CB " 6 0 2 1 34.2 <> 272 25 + 273 3 -50.846000 51.682000 -2.870000 25 L M 2 "LEU " " CG " 6 0 2 1 33.38 <> 273 25 + 274 3 -52.201000 50.986000 -2.985000 25 L M 2 "LEU " " CD1" 6 0 2 1 12.77 <> 274 25 + 275 3 -50.748000 52.846000 -3.859000 25 L M 2 "LEU " " CD2" 6 0 2 1 20.88 <> 275 25 + 276 43 -48.068000 51.092000 -1.257000 25 L M 2 "LEU " " H " 1 0 2 1 34.56 <> 276 25 + 277 41 -49.252000 53.776000 -1.737000 25 L M 2 "LEU " " HA " 1 0 2 1 34.49 <> 277 25 + 278 41 -51.407000 52.763000 -1.092000 25 L M 2 "LEU " " HB3" 1 0 2 1 34.2 <> 278 25 + 279 41 -50.666000 51.275000 -0.761000 25 L M 2 "LEU " " HB2" 1 0 2 1 34.2 <> 279 25 + 280 41 -50.077000 50.956000 -3.136000 25 L M 2 "LEU " " HG " 1 0 2 1 33.38 <> 280 25 + 281 41 -52.364000 50.675000 -4.017000 25 L M 2 "LEU " "HD11" 1 0 2 1 12.77 <> 281 25 + 282 41 -52.217000 50.110000 -2.336000 25 L M 2 "LEU " "HD12" 1 0 2 1 12.77 <> 282 25 + 283 41 -52.990000 51.675000 -2.684000 25 L M 2 "LEU " "HD13" 1 0 2 1 12.77 <> 283 25 + 284 41 -50.942000 52.483000 -4.868000 25 L M 2 "LEU " "HD21" 1 0 2 1 20.88 <> 284 25 + 285 41 -51.484000 53.607000 -3.600000 25 L M 2 "LEU " "HD22" 1 0 2 1 20.88 <> 285 25 + 286 41 -49.748000 53.278000 -3.814000 25 L M 2 "LEU " "HD23" 1 0 2 1 20.88 <> 286 25 + 287 25 -49.199000 54.525000 0.588000 26 A M 2 "ALA " " N " 7 0 2 1 35.22 <> 287 26 + 288 3 -49.071000 55.043000 1.944000 26 A M 2 "ALA " " CA " 6 0 2 1 35.41 <> 288 26 + 289 2 -50.427000 55.074000 2.641000 26 A M 2 "ALA " " C " 6 0 2 1 35.83 <> 289 26 + 290 15 -50.558000 54.589000 3.764000 26 A M 2 "ALA " " O " 8 0 2 1 35.83 <> 290 26 + 291 3 -48.435000 56.431000 1.930000 26 A M 2 "ALA " " CB " 6 0 2 1 34.77 <> 291 26 + 292 43 -49.354000 55.189000 -0.157000 26 A M 2 "ALA " " H " 1 0 2 1 35.22 <> 292 26 + 293 41 -48.416000 54.374000 2.503000 26 A M 2 "ALA " " HA " 1 0 2 1 35.41 <> 293 26 + 294 41 -48.348000 56.801000 2.951000 26 A M 2 "ALA " " HB1" 1 0 2 1 34.77 <> 294 26 + 295 41 -47.444000 56.373000 1.479000 26 A M 2 "ALA " " HB2" 1 0 2 1 34.77 <> 295 26 + 296 41 -49.058000 57.111000 1.349000 26 A M 2 "ALA " " HB3" 1 0 2 1 34.77 <> 296 26 + 297 25 -51.424000 55.644000 1.965000 27 S M 2 "SER " " N " 7 0 2 1 36.33 <> 297 27 + 298 3 -52.778000 55.793000 2.504000 27 S M 2 "SER " " CA " 6 0 2 1 37.05 <> 298 27 + 299 2 -53.784000 56.089000 1.388000 27 S M 2 "SER " " C " 6 0 2 1 37.68 <> 299 27 + 300 15 -53.399000 56.336000 0.244000 27 S M 2 "SER " " O " 8 0 2 1 37.88 <> 300 27 + 301 3 -52.815000 56.912000 3.549000 27 S M 2 "SER " " CB " 6 0 2 1 36.33 <> 301 27 + 302 16 -52.239000 58.099000 3.031000 27 S M 2 "SER " " OG " 8 0 2 1 36.26 <> 302 27 + 303 43 -51.264000 55.999000 1.033000 27 S M 2 "SER " " H " 1 0 2 1 36.33 <> 303 27 + 304 41 -53.063000 54.859000 2.988000 27 S M 2 "SER " " HA " 1 0 2 1 37.05 <> 304 27 + 305 41 -52.265000 56.599000 4.436000 27 S M 2 "SER " " HB3" 1 0 2 1 36.33 <> 305 27 + 306 41 -53.848000 57.106000 3.837000 27 S M 2 "SER " " HB2" 1 0 2 1 36.33 <> 306 27 + 307 42 -52.730000 58.382000 2.256000 27 S M 2 "SER " " HG " 1 0 2 1 36.26 <> 307 27 + 308 25 -55.070000 56.063000 1.727000 28 Y M 2 "TYR " " N " 7 0 2 1 37.57 <> 308 28 + 309 3 -56.128000 56.393000 0.775000 28 Y M 2 "TYR " " CA " 6 0 2 1 37.23 <> 309 28 + 310 2 -57.149000 57.348000 1.379000 28 Y M 2 "TYR " " C " 6 0 2 1 37.31 <> 310 28 + 311 15 -57.252000 57.479000 2.598000 28 Y M 2 "TYR " " O " 8 0 2 1 38.67 <> 311 28 + 312 3 -56.836000 55.126000 0.273000 28 Y M 2 "TYR " " CB " 6 0 2 1 37.71 <> 312 28 + 313 2 -57.778000 54.480000 1.278000 28 Y M 2 "TYR " " CG " 6 0 2 1 35.69 <> 313 28 + 314 2 -59.160000 54.660000 1.190000 28 Y M 2 "TYR " " CD1" 6 0 2 1 74.72 <> 314 28 + 315 2 -57.284000 53.689000 2.315000 28 Y M 2 "TYR " " CD2" 6 0 2 1 28.11 <> 315 28 + 316 2 -60.024000 54.066000 2.114000 28 Y M 2 "TYR " " CE1" 6 0 2 1 45.9 <> 316 28 + 317 2 -58.135000 53.095000 3.238000 28 Y M 2 "TYR " " CE2" 6 0 2 1 73.62 <> 317 28 + 318 2 -59.501000 53.286000 3.133000 28 Y M 2 "TYR " " CZ " 6 0 2 1 41.33 <> 318 28 + 319 16 -60.340000 52.694000 4.051000 28 Y M 2 "TYR " " OH " 8 0 2 1 62.48 <> 319 28 + 320 43 -55.339000 55.810000 2.667000 28 Y M 2 "TYR " " H " 1 0 2 1 37.57 <> 320 28 + 321 41 -55.670000 56.886000 -0.082000 28 Y M 2 "TYR " " HA " 1 0 2 1 37.23 <> 321 28 + 322 41 -56.090000 54.397000 -0.042000 28 Y M 2 "TYR " " HB3" 1 0 2 1 37.71 <> 322 28 + 323 41 -57.386000 55.357000 -0.639000 28 Y M 2 "TYR " " HB2" 1 0 2 1 37.71 <> 323 28 + 324 41 -59.576000 55.266000 0.399000 28 Y M 2 "TYR " " HD1" 1 0 2 1 74.72 <> 324 28 + 325 41 -56.220000 53.528000 2.412000 28 Y M 2 "TYR " " HD2" 1 0 2 1 28.11 <> 325 28 + 326 41 -61.090000 54.217000 2.031000 28 Y M 2 "TYR " " HE1" 1 0 2 1 45.9 <> 326 28 + 327 41 -57.729000 52.487000 4.033000 28 Y M 2 "TYR " " HE2" 1 0 2 1 73.62 <> 327 28 + 328 42 -59.820000 52.193000 4.684000 28 Y M 2 "TYR " " HH " 1 0 2 1 62.48 <> 328 28 + 329 25 -57.897000 58.009000 0.505000 29 R M 2 "ARG " " N " 7 0 2 1 36.82 <> 329 29 + 330 3 -59.035000 58.822000 0.895000 29 R M 2 "ARG " " CA " 6 0 2 1 36.4 <> 330 29 + 331 2 -60.123000 58.641000 -0.155000 29 R M 2 "ARG " " C " 6 0 2 1 38.38 <> 331 29 + 332 15 -59.835000 58.466000 -1.342000 29 R M 2 "ARG " " O " 8 0 2 1 39.15 <> 332 29 + 333 3 -58.643000 60.297000 1.050000 29 R M 2 "ARG " " CB " 6 0 2 1 35.54 <> 333 29 + 334 3 -58.202000 61.003000 -0.227000 29 R M 2 "ARG " " CG " 6 0 2 1 32.51 <> 334 29 + 335 3 -57.713000 62.411000 0.072000 29 R M 2 "ARG " " CD " 6 0 2 1 21.07 <> 335 29 + 336 25 -57.127000 63.060000 -1.101000 29 R M 2 "ARG " " NE " 7 0 2 1 29.43 <> 336 29 + 337 2 -57.791000 63.860000 -1.933000 29 R M 2 "ARG " " CZ " 6 0 2 1 36.89 <> 337 29 + 338 25 -57.167000 64.400000 -2.968000 29 R M 2 "ARG " " NH1" 7 0 2 1 32.83 <> 338 29 + 339 31 -59.077000 64.124000 -1.737000 29 R M 2 "ARG " " NH2" 7 1 2 1 16.77 <> 339 29 + 340 43 -57.684000 57.959000 -0.481000 29 R M 2 "ARG " " H " 1 0 2 1 36.82 <> 340 29 + 341 41 -59.411000 58.459000 1.852000 29 R M 2 "ARG " " HA " 1 0 2 1 36.4 <> 341 29 + 342 41 -57.856000 60.383000 1.799000 29 R M 2 "ARG " " HB3" 1 0 2 1 35.54 <> 342 29 + 343 41 -59.473000 60.845000 1.496000 29 R M 2 "ARG " " HB2" 1 0 2 1 35.54 <> 343 29 + 344 41 -59.039000 61.050000 -0.923000 29 R M 2 "ARG " " HG3" 1 0 2 1 32.51 <> 344 29 + 345 41 -57.401000 60.433000 -0.699000 29 R M 2 "ARG " " HG2" 1 0 2 1 32.51 <> 345 29 + 346 41 -56.975000 62.376000 0.873000 29 R M 2 "ARG " " HD3" 1 0 2 1 21.07 <> 346 29 + 347 41 -58.544000 63.012000 0.442000 29 R M 2 "ARG " " HD2" 1 0 2 1 21.07 <> 347 29 + 348 43 -56.149000 62.866000 -1.260000 29 R M 2 "ARG " " HE " 1 0 2 1 29.43 <> 348 29 + 349 43 -57.669000 65.007000 -3.600000 29 R M 2 "ARG " "HH12" 1 0 2 1 32.83 <> 349 29 + 350 43 -56.189000 64.205000 -3.126000 29 R M 2 "ARG " "HH11" 1 0 2 1 32.83 <> 350 29 + 351 44 -59.571000 64.732000 -2.375000 29 R M 2 "ARG " "HH22" 1 0 2 1 16.77 <> 351 29 + 352 44 -59.562000 63.717000 -0.950000 29 R M 2 "ARG " "HH21" 1 0 2 1 16.77 <> 352 29 + 353 25 -61.373000 58.683000 0.282000 30 R M 2 "ARG " " N " 7 0 2 1 39.38 <> 353 30 + 354 3 -62.487000 58.513000 -0.632000 30 R M 2 "ARG " " CA " 6 0 2 1 39.75 <> 354 30 + 355 2 -62.932000 59.865000 -1.162000 30 R M 2 "ARG " " C " 6 0 2 1 40.91 <> 355 30 + 356 15 -62.601000 60.909000 -0.593000 30 R M 2 "ARG " " O " 8 0 2 1 39.89 <> 356 30 + 357 3 -63.651000 57.799000 0.059000 30 R M 2 "ARG " " CB " 6 0 2 1 39.97 <> 357 30 + 358 3 -63.395000 56.336000 0.363000 30 R M 2 "ARG " " CG " 6 0 2 1 35.92 <> 358 30 + 359 3 -64.624000 55.695000 0.997000 30 R M 2 "ARG " " CD " 6 0 2 1 85.3 <> 359 30 + 360 25 -64.580000 54.234000 0.945000 30 R M 2 "ARG " " NE " 7 0 2 1 42.78 <> 360 30 + 361 2 -64.918000 53.501000 -0.116000 30 R M 2 "ARG " " CZ " 6 0 2 1 145.38 <> 361 30 + 362 25 -65.334000 54.079000 -1.240000 30 R M 2 "ARG " " NH1" 7 0 2 1 50.89 <> 362 30 + 363 31 -64.840000 52.180000 -0.053000 30 R M 2 "ARG " " NH2" 7 1 2 1 96.35 <> 363 30 + 364 43 -61.560000 58.835000 1.263000 30 R M 2 "ARG " " H " 1 0 2 1 39.38 <> 364 30 + 365 41 -62.156000 57.903000 -1.472000 30 R M 2 "ARG " " HA " 1 0 2 1 39.75 <> 365 30 + 366 41 -64.546000 57.889000 -0.556000 30 R M 2 "ARG " " HB3" 1 0 2 1 39.97 <> 366 30 + 367 41 -63.898000 58.322000 0.983000 30 R M 2 "ARG " " HB2" 1 0 2 1 39.97 <> 367 30 + 368 41 -62.548000 56.250000 1.044000 30 R M 2 "ARG " " HG3" 1 0 2 1 35.92 <> 368 30 + 369 41 -63.147000 55.811000 -0.560000 30 R M 2 "ARG " " HG2" 1 0 2 1 35.92 <> 369 30 + 370 41 -65.521000 56.049000 0.488000 30 R M 2 "ARG " " HD3" 1 0 2 1 85.3 <> 370 30 + 371 41 -64.707000 56.018000 2.035000 30 R M 2 "ARG " " HD2" 1 0 2 1 85.3 <> 371 30 + 372 43 -64.266000 53.782000 1.792000 30 R M 2 "ARG " " HE " 1 0 2 1 42.78 <> 372 30 + 373 43 -65.587000 53.511000 -2.036000 30 R M 2 "ARG " "HH12" 1 0 2 1 50.89 <> 373 30 + 374 43 -65.397000 55.085000 -1.297000 30 R M 2 "ARG " "HH11" 1 0 2 1 50.89 <> 374 30 + 375 44 -65.095000 51.620000 -0.854000 30 R M 2 "ARG " "HH22" 1 0 2 1 96.35 <> 375 30 + 376 44 -64.526000 51.733000 0.796000 30 R M 2 "ARG " "HH21" 1 0 2 1 96.35 <> 376 30 + 377 25 -63.684000 59.832000 -2.257000 31 I M 2 "ILE " " N " 7 0 2 1 43.02 <> 377 31 + 378 3 -64.356000 61.011000 -2.782000 31 I M 2 "ILE " " CA " 6 0 2 1 45.39 <> 378 31 + 379 2 -65.738000 60.594000 -3.284000 31 I M 2 "ILE " " C " 6 0 2 1 47.61 <> 379 31 + 380 15 -65.920000 59.458000 -3.733000 31 I M 2 "ILE " " O " 8 0 2 1 46.72 <> 380 31 + 381 3 -63.505000 61.740000 -3.858000 31 I M 2 "ILE " " CB " 6 0 2 1 45.45 <> 381 31 + 382 3 -63.817000 63.237000 -3.841000 31 I M 2 "ILE " " CG1" 6 0 2 1 46.27 <> 382 31 + 383 3 -63.689000 61.128000 -5.254000 31 I M 2 "ILE " " CG2" 6 0 2 1 46.06 <> 383 31 + 384 3 -62.814000 64.080000 -4.570000 31 I M 2 "ILE " " CD1" 6 0 2 1 163.18 <> 384 31 + 385 43 -63.807000 58.964000 -2.759000 31 I M 2 "ILE " " H " 1 0 2 1 43.02 <> 385 31 + 386 41 -64.502000 61.703000 -1.953000 31 I M 2 "ILE " " HA " 1 0 2 1 45.39 <> 386 31 + 387 41 -62.457000 61.620000 -3.583000 31 I M 2 "ILE " " HB " 1 0 2 1 45.45 <> 387 31 + 388 41 -63.894000 63.578000 -2.809000 31 I M 2 "ILE " "HG13" 1 0 2 1 46.27 <> 388 31 + 389 41 -64.807000 63.405000 -4.266000 31 I M 2 "ILE " "HG12" 1 0 2 1 46.27 <> 389 31 + 390 41 -63.075000 61.670000 -5.973000 31 I M 2 "ILE " "HG21" 1 0 2 1 46.06 <> 390 31 + 391 41 -63.386000 60.081000 -5.235000 31 I M 2 "ILE " "HG22" 1 0 2 1 46.06 <> 391 31 + 392 41 -64.737000 61.198000 -5.547000 31 I M 2 "ILE " "HG23" 1 0 2 1 46.06 <> 392 31 + 393 41 -63.108000 65.128000 -4.511000 31 I M 2 "ILE " "HD11" 1 0 2 1 163.18 <> 393 31 + 394 41 -61.832000 63.952000 -4.115000 31 I M 2 "ILE " "HD12" 1 0 2 1 163.18 <> 394 31 + 395 41 -62.772000 63.773000 -5.615000 31 I M 2 "ILE " "HD13" 1 0 2 1 163.18 <> 395 31 + 396 25 -66.707000 61.505000 -3.210000 32 T M 2 "THR " " N " 7 0 0 1 51.06 <> 396 32 + 397 3 -68.107000 61.138000 -3.469000 32 T M 2 "THR " " CA " 6 0 0 1 53.71 <> 397 32 + 398 2 -68.727000 61.752000 -4.723000 32 T M 2 "THR " " C " 6 0 0 1 56.06 <> 398 32 + 399 15 -68.222000 62.728000 -5.289000 32 T M 2 "THR " " O " 8 0 0 1 55.71 <> 399 32 + 400 3 -69.035000 61.422000 -2.256000 32 T M 2 "THR " " CB " 6 0 0 1 53.39 <> 400 32 + 401 16 -69.034000 62.825000 -1.965000 32 T M 2 "THR " " OG1" 8 0 0 1 55.31 <> 401 32 + 402 3 -68.591000 60.627000 -1.024000 32 T M 2 "THR " " CG2" 6 0 0 1 48.52 <> 402 32 + 403 43 -66.484000 62.461000 -2.974000 32 T M 2 "THR " " H " 1 0 0 1 51.06 <> 403 32 + 404 41 -68.119000 60.058000 -3.618000 32 T M 2 "THR " " HA " 1 0 0 1 53.71 <> 404 32 + 405 41 -70.050000 61.122000 -2.517000 32 T M 2 "THR " " HB " 1 0 0 1 53.39 <> 405 32 + 406 42 -68.141000 63.108000 -1.755000 32 T M 2 "THR " " HG1" 1 0 0 1 55.31 <> 406 32 + 407 41 -69.258000 60.845000 -0.190000 32 T M 2 "THR " "HG21" 1 0 0 1 48.52 <> 407 32 + 408 41 -68.626000 59.561000 -1.247000 32 T M 2 "THR " "HG22" 1 0 0 1 48.52 <> 408 32 + 409 41 -67.572000 60.909000 -0.757000 32 T M 2 "THR " "HG23" 1 0 0 1 48.52 <> 409 32 + 410 25 -69.838000 61.142000 -5.130000 33 S M 2 "SER " " N " 7 0 0 1 58.72 <> 410 33 + 411 3 -70.577000 61.486000 -6.337000 33 S M 2 "SER " " CA " 6 0 0 1 61.33 <> 411 33 + 412 2 -71.335000 62.819000 -6.242000 33 S M 2 "SER " " C " 6 0 0 1 63.26 <> 412 33 + 413 15 -72.233000 63.086000 -7.044000 33 S M 2 "SER " " O " 8 0 0 1 63.87 <> 413 33 + 414 3 -71.546000 60.344000 -6.663000 33 S M 2 "SER " " CB " 6 0 0 1 60.74 <> 414 33 + 415 16 -72.195000 60.552000 -7.901000 33 S M 2 "SER " " OG " 8 0 0 1 66.1 <> 415 33 + 416 43 -70.225000 60.382000 -4.588000 33 S M 2 "SER " " H " 1 0 0 1 58.72 <> 416 33 + 417 41 -69.863000 61.564000 -7.157000 33 S M 2 "SER " " HA " 1 0 0 1 61.33 <> 417 33 + 418 41 -72.291000 60.264000 -5.872000 33 S M 2 "SER " " HB3" 1 0 0 1 60.74 <> 418 33 + 419 41 -70.999000 59.402000 -6.694000 33 S M 2 "SER " " HB2" 1 0 0 1 60.74 <> 419 33 + 420 42 -72.412000 61.482000 -7.997000 33 S M 2 "SER " " HG " 1 0 0 1 66.1 <> 420 33 + 421 25 -70.974000 63.649000 -5.267000 34 S M 2 "SER " " N " 7 0 0 1 65.61 <> 421 34 + 422 3 -71.582000 64.971000 -5.109000 34 S M 2 "SER " " CA " 6 0 0 1 68.88 <> 422 34 + 423 2 -70.537000 66.085000 -5.163000 34 S M 2 "SER " " C " 6 0 0 1 70.6 <> 423 34 + 424 15 -69.430000 65.937000 -4.632000 34 S M 2 "SER " " O " 8 0 0 1 70.91 <> 424 34 + 425 3 -72.399000 65.051000 -3.815000 34 S M 2 "SER " " CB " 6 0 0 1 69.2 <> 425 34 + 426 16 -71.644000 64.614000 -2.699000 34 S M 2 "SER " " OG " 8 0 0 1 74.5 <> 426 34 + 427 43 -70.260000 63.373000 -4.608000 34 S M 2 "SER " " H " 1 0 0 1 65.61 <> 427 34 + 428 41 -72.268000 65.121000 -5.943000 34 S M 2 "SER " " HA " 1 0 0 1 68.88 <> 428 34 + 429 41 -73.293000 64.435000 -3.912000 34 S M 2 "SER " " HB3" 1 0 0 1 69.2 <> 429 34 + 430 41 -72.723000 66.079000 -3.654000 34 S M 2 "SER " " HB2" 1 0 0 1 69.2 <> 430 34 + 431 42 -70.866000 65.167000 -2.602000 34 S M 2 "SER " " HG " 1 0 0 1 74.5 <> 431 34 + 432 25 -70.907000 67.194000 -5.808000 35 K M 2 "LYS " " N " 7 0 0 1 72.38 <> 432 35 + 433 3 -69.997000 68.318000 -6.096000 35 K M 2 "LYS " " CA " 6 0 0 1 73.59 <> 433 35 + 434 2 -68.719000 67.892000 -6.843000 35 K M 2 "LYS " " C " 6 0 0 1 73.86 <> 434 35 + 435 15 -67.748000 68.652000 -6.919000 35 K M 2 "LYS " " O " 8 0 0 1 73.78 <> 435 35 + 436 3 -69.663000 69.091000 -4.824000 35 K M 2 "LYS " " CB " 6 0 0 1 <> <> 436 35 + 437 3 -69.371000 70.574000 -5.074000 35 K M 2 "LYS " " CG " 6 0 0 1 <> <> 437 35 + 438 3 -68.982000 71.366000 -3.819000 35 K M 2 "LYS " " CD " 6 0 0 1 <> <> 438 35 + 439 3 -68.685000 72.854000 -4.050000 35 K M 2 "LYS " " CE " 6 0 0 1 <> <> 439 35 + 440 32 -68.317000 73.566000 -2.814000 35 K M 2 "LYS " " NZ " 7 1 0 1 <> <> 440 35 + 441 43 -71.859000 67.298000 -6.129000 35 K M 2 "LYS " " H " 1 0 0 1 72.38 <> 441 35 + 442 41 -70.535000 69.002000 -6.752000 35 K M 2 "LYS " " HA " 1 0 0 1 73.59 <> 442 35 + 443 41 -70.504000 69.035000 -4.133000 35 K M 2 "LYS " " HB2" 1 0 0 1 <> <> 443 35 + 444 41 -68.780000 68.658000 -4.355000 35 K M 2 "LYS " " HB3" 1 0 0 1 <> <> 444 35 + 445 41 -68.543000 70.668000 -5.777000 35 K M 2 "LYS " " HG2" 1 0 0 1 <> <> 445 35 + 446 41 -70.256000 71.054000 -5.490000 35 K M 2 "LYS " " HG3" 1 0 0 1 <> <> 446 35 + 447 41 -69.795000 71.321000 -3.094000 35 K M 2 "LYS " " HD2" 1 0 0 1 <> <> 447 35 + 448 41 -68.082000 70.935000 -3.381000 35 K M 2 "LYS " " HD3" 1 0 0 1 <> <> 448 35 + 449 41 -67.855000 72.955000 -4.749000 35 K M 2 "LYS " " HE2" 1 0 0 1 <> <> 449 35 + 450 41 -69.568000 73.341000 -4.462000 35 K M 2 "LYS " " HE3" 1 0 0 1 <> <> 450 35 + 451 44 -67.541000 73.095000 -2.371000 35 K M 2 "LYS " " HZ1" 1 0 0 1 <> <> 451 35 + 452 44 -68.051000 74.514000 -3.038000 35 K M 2 "LYS " " HZ2" 1 0 0 1 <> <> 452 35 + 453 44 -69.107000 73.579000 -2.184000 35 K M 2 "LYS " " HZ3" 1 0 0 1 <> <> 453 35 + 454 25 -68.740000 66.672000 -7.388000 36 C M 2 "CYS " " N " 7 0 0 1 73.86 <> 454 36 + 455 3 -67.566000 66.032000 -7.989000 36 C M 2 "CYS " " CA " 6 0 0 1 73.08 <> 455 36 + 456 2 -67.990000 64.803000 -8.820000 36 C M 2 "CYS " " C " 6 0 0 1 71.67 <> 456 36 + 457 15 -68.629000 63.892000 -8.287000 36 C M 2 "CYS " " O " 8 0 0 1 71.69 <> 457 36 + 458 3 -66.573000 65.638000 -6.886000 36 C M 2 "CYS " " CB " 6 0 0 1 73.16 <> 458 36 + 459 49 -64.927000 65.140000 -7.425000 36 C M 2 "CYS " " SG " 16 0 0 1 73.91 <> 459 36 + 460 43 -69.598000 66.139000 -7.400000 36 C M 2 "CYS " " H " 1 0 0 1 73.86 <> 460 36 + 461 41 -67.082000 66.749000 -8.652000 36 C M 2 "CYS " " HA " 1 0 0 1 73.08 <> 461 36 + 462 41 -67.007000 64.844000 -6.279000 36 C M 2 "CYS " " HB3" 1 0 0 1 73.16 <> 462 36 + 463 41 -66.485000 66.458000 -6.173000 36 C M 2 "CYS " " HB2" 1 0 0 1 73.16 <> 463 36 + 464 25 -67.633000 64.785000 -10.126000 37 P M 2 "PRO " " N " 7 0 0 1 70.19 <> 464 37 + 465 3 -68.024000 63.830000 -11.182000 37 P M 2 "PRO " " CA " 6 0 0 1 68.02 <> 465 37 + 466 2 -68.323000 62.379000 -10.777000 37 P M 2 "PRO " " C " 6 0 0 1 66.17 <> 466 37 + 467 15 -69.473000 61.949000 -10.878000 37 P M 2 "PRO " " O " 8 0 0 1 66.06 <> 467 37 + 468 3 -66.836000 63.886000 -12.145000 37 P M 2 "PRO " " CB " 6 0 0 1 67.58 <> 468 37 + 469 3 -66.377000 65.301000 -12.058000 37 P M 2 "PRO " " CG " 6 0 0 1 70.18 <> 469 37 + 470 3 -66.732000 65.820000 -10.672000 37 P M 2 "PRO " " CD " 6 0 0 1 70.96 <> 470 37 + 471 41 -68.899000 64.228000 -11.696000 37 P M 2 "PRO " " HA " 1 0 0 1 68.02 <> 471 37 + 472 41 -67.183000 63.681000 -13.158000 37 P M 2 "PRO " " HB3" 1 0 0 1 67.58 <> 472 37 + 473 41 -66.046000 63.228000 -11.782000 37 P M 2 "PRO " " HB2" 1 0 0 1 67.58 <> 473 37 + 474 41 -66.892000 65.897000 -12.811000 37 P M 2 "PRO " " HG3" 1 0 0 1 70.18 <> 474 37 + 475 41 -65.296000 65.341000 -12.195000 37 P M 2 "PRO " " HG2" 1 0 0 1 70.18 <> 475 37 + 476 41 -65.829000 65.869000 -10.063000 37 P M 2 "PRO " " HD2" 1 0 0 1 70.96 <> 476 37 + 477 41 -67.277000 66.759000 -10.767000 37 P M 2 "PRO " " HD3" 1 0 0 1 70.96 <> 477 37 + 478 25 -67.315000 61.633000 -10.327000 38 K M 2 "LYS " " N " 7 0 0 1 64.3 <> 478 38 + 479 3 -67.512000 60.221000 -9.990000 38 K M 2 "LYS " " CA " 6 0 0 1 62.34 <> 479 38 + 480 2 -66.873000 59.827000 -8.661000 38 K M 2 "LYS " " C " 6 0 0 1 59.91 <> 480 38 + 481 15 -65.790000 60.301000 -8.321000 38 K M 2 "LYS " " O " 8 0 0 1 60.13 <> 481 38 + 482 3 -66.996000 59.318000 -11.117000 38 K M 2 "LYS " " CB " 6 0 0 1 62.52 <> 482 38 + 483 3 -67.524000 57.889000 -11.044000 38 K M 2 "LYS " " CG " 6 0 0 1 68.27 <> 483 38 + 484 3 -67.297000 57.120000 -12.332000 38 K M 2 "LYS " " CD " 6 0 0 1 143.57 <> 484 38 + 485 3 -68.040000 55.795000 -12.294000 38 K M 2 "LYS " " CE " 6 0 0 1 98.16 <> 485 38 + 486 32 -67.846000 55.006000 -13.536000 38 K M 2 "LYS " " NZ " 7 1 0 1 37.98 <> 486 38 + 487 43 -66.397000 62.039000 -10.213000 38 K M 2 "LYS " " H " 1 0 0 1 64.3 <> 487 38 + 488 41 -68.585000 60.052000 -9.900000 38 K M 2 "LYS " " HA " 1 0 0 1 62.34 <> 488 38 + 489 41 -65.906000 59.302000 -11.098000 38 K M 2 "LYS " " HB3" 1 0 0 1 62.52 <> 489 38 + 490 41 -67.263000 59.753000 -12.080000 38 K M 2 "LYS " " HB2" 1 0 0 1 62.52 <> 490 38 + 491 41 -68.590000 57.908000 -10.816000 38 K M 2 "LYS " " HG3" 1 0 0 1 68.27 <> 491 38 + 492 41 -67.040000 57.366000 -10.219000 38 K M 2 "LYS " " HG2" 1 0 0 1 68.27 <> 492 38 + 493 41 -66.231000 56.935000 -12.461000 38 K M 2 "LYS " " HD3" 1 0 0 1 143.57 <> 493 38 + 494 41 -67.653000 57.712000 -13.176000 38 K M 2 "LYS " " HD2" 1 0 0 1 143.57 <> 494 38 + 495 41 -69.104000 55.980000 -12.145000 38 K M 2 "LYS " " HE3" 1 0 0 1 98.16 <> 495 38 + 496 41 -67.699000 55.213000 -11.438000 38 K M 2 "LYS " " HE2" 1 0 0 1 98.16 <> 496 38 + 497 44 -66.863000 54.810000 -13.661000 38 K M 2 "LYS " " HZ1" 1 0 0 1 37.98 <> 497 38 + 498 44 -68.356000 54.137000 -13.466000 38 K M 2 "LYS " " HZ2" 1 0 0 1 37.98 <> 498 38 + 499 44 -68.187000 55.533000 -14.327000 38 K M 2 "LYS " " HZ3" 1 0 0 1 37.98 <> 499 38 + 500 25 -67.555000 58.957000 -7.917000 39 E M 2 "GLU " " N " 7 0 0 1 57.7 <> 500 39 + 501 3 -67.032000 58.455000 -6.649000 39 E M 2 "GLU " " CA " 6 0 0 1 56.58 <> 501 39 + 502 2 -65.760000 57.643000 -6.890000 39 E M 2 "GLU " " C " 6 0 0 1 55.09 <> 502 39 + 503 15 -65.727000 56.752000 -7.744000 39 E M 2 "GLU " " O " 8 0 0 1 56.22 <> 503 39 + 504 3 -68.086000 57.650000 -5.870000 39 E M 2 "GLU " " CB " 6 0 0 1 56.09 <> 504 39 + 505 3 -68.383000 56.250000 -6.410000 39 E M 2 "GLU " " CG " 6 0 0 1 64.1 <> 505 39 + 506 2 -69.199000 55.398000 -5.450000 39 E M 2 "GLU " " CD " 6 0 0 1 153.38 <> 506 39 + 507 15 -68.873000 55.357000 -4.243000 39 E M 2 "GLU " " OE1" 8 0 0 1 62.85 <> 507 39 + 508 18 -70.174000 54.765000 -5.911000 39 E M 2 "GLU " " OE2" 8 -1 0 1 72.1 <> 508 39 + 509 43 -68.458000 58.628000 -8.226000 39 E M 2 "GLU " " H " 1 0 0 1 57.7 <> 509 39 + 510 41 -66.761000 59.318000 -6.040000 39 E M 2 "GLU " " HA " 1 0 0 1 56.58 <> 510 39 + 511 41 -69.013000 58.222000 -5.823000 39 E M 2 "GLU " " HB3" 1 0 0 1 56.09 <> 511 39 + 512 41 -67.783000 57.576000 -4.826000 39 E M 2 "GLU " " HB2" 1 0 0 1 56.09 <> 512 39 + 513 41 -67.445000 55.743000 -6.636000 39 E M 2 "GLU " " HG3" 1 0 0 1 64.1 <> 513 39 + 514 41 -68.912000 56.333000 -7.359000 39 E M 2 "GLU " " HG2" 1 0 0 1 64.1 <> 514 39 + 515 25 -64.718000 57.961000 -6.130000 40 A M 2 "ALA " " N " 7 0 2 1 52.18 <> 515 40 + 516 3 -63.403000 57.385000 -6.364000 40 A M 2 "ALA " " CA " 6 0 2 1 48.63 <> 516 40 + 517 2 -62.590000 57.240000 -5.088000 40 A M 2 "ALA " " C " 6 0 2 1 45.85 <> 517 40 + 518 15 -62.816000 57.944000 -4.101000 40 A M 2 "ALA " " O " 8 0 2 1 45.45 <> 518 40 + 519 3 -62.636000 58.229000 -7.377000 40 A M 2 "ALA " " CB " 6 0 2 1 48.28 <> 519 40 + 520 43 -64.829000 58.616000 -5.370000 40 A M 2 "ALA " " H " 1 0 2 1 52.18 <> 520 40 + 521 41 -63.542000 56.391000 -6.790000 40 A M 2 "ALA " " HA " 1 0 2 1 48.63 <> 521 40 + 522 41 -61.653000 57.790000 -7.546000 40 A M 2 "ALA " " HB1" 1 0 2 1 48.28 <> 522 40 + 523 41 -63.187000 58.258000 -8.317000 40 A M 2 "ALA " " HB2" 1 0 2 1 48.28 <> 523 40 + 524 41 -62.520000 59.242000 -6.993000 40 A M 2 "ALA " " HB3" 1 0 2 1 48.28 <> 524 40 + 525 25 -61.643000 56.312000 -5.131000 41 V M 2 "VAL " " N " 7 0 2 1 42.68 <> 525 41 + 526 3 -60.617000 56.198000 -4.115000 41 V M 2 "VAL " " CA " 6 0 2 1 40.24 <> 526 41 + 527 2 -59.400000 56.941000 -4.654000 41 V M 2 "VAL " " C " 6 0 2 1 40.01 <> 527 41 + 528 15 -59.009000 56.740000 -5.806000 41 V M 2 "VAL " " O " 8 0 2 1 40.84 <> 528 41 + 529 3 -60.265000 54.720000 -3.839000 41 V M 2 "VAL " " CB " 6 0 2 1 40.56 <> 529 41 + 530 3 -59.257000 54.603000 -2.700000 41 V M 2 "VAL " " CG1" 6 0 2 1 38.23 <> 530 41 + 531 3 -61.529000 53.922000 -3.527000 41 V M 2 "VAL " " CG2" 6 0 2 1 30.53 <> 531 41 + 532 43 -61.619000 55.650000 -5.893000 41 V M 2 "VAL " " H " 1 0 2 1 42.68 <> 532 41 + 533 41 -60.958000 56.672000 -3.195000 41 V M 2 "VAL " " HA " 1 0 2 1 40.24 <> 533 41 + 534 41 -59.812000 54.304000 -4.739000 41 V M 2 "VAL " " HB " 1 0 2 1 40.56 <> 534 41 + 535 41 -59.026000 53.552000 -2.525000 41 V M 2 "VAL " "HG11" 1 0 2 1 38.23 <> 535 41 + 536 41 -58.344000 55.136000 -2.966000 41 V M 2 "VAL " "HG12" 1 0 2 1 38.23 <> 536 41 + 537 41 -59.680000 55.037000 -1.794000 41 V M 2 "VAL " "HG13" 1 0 2 1 38.23 <> 537 41 + 538 41 -61.265000 52.882000 -3.335000 41 V M 2 "VAL " "HG21" 1 0 2 1 30.53 <> 538 41 + 539 41 -62.016000 54.341000 -2.647000 41 V M 2 "VAL " "HG22" 1 0 2 1 30.53 <> 539 41 + 540 41 -62.210000 53.972000 -4.377000 41 V M 2 "VAL " "HG23" 1 0 2 1 30.53 <> 540 41 + 541 25 -58.806000 57.795000 -3.827000 42 I M 2 "ILE " " N " 7 0 2 1 39 <> 541 42 + 542 3 -57.564000 58.469000 -4.194000 42 I M 2 "ILE " " CA " 6 0 2 1 36.8 <> 542 42 + 543 2 -56.451000 57.972000 -3.282000 42 I M 2 "ILE " " C " 6 0 2 1 36.62 <> 543 42 + 544 15 -56.453000 58.249000 -2.079000 42 I M 2 "ILE " " O " 8 0 2 1 36.47 <> 544 42 + 545 3 -57.678000 60.011000 -4.119000 42 I M 2 "ILE " " CB " 6 0 2 1 36.67 <> 545 42 + 546 3 -58.874000 60.507000 -4.939000 42 I M 2 "ILE " " CG1" 6 0 2 1 34.32 <> 546 42 + 547 3 -56.386000 60.666000 -4.605000 42 I M 2 "ILE " " CG2" 6 0 2 1 33.16 <> 547 42 + 548 3 -59.178000 61.988000 -4.766000 42 I M 2 "ILE " " CD1" 6 0 2 1 47.75 <> 548 42 + 549 43 -59.213000 57.989000 -2.923000 42 I M 2 "ILE " " H " 1 0 2 1 39 <> 549 42 + 550 41 -57.315000 58.194000 -5.219000 42 I M 2 "ILE " " HA " 1 0 2 1 36.8 <> 550 42 + 551 41 -57.835000 60.293000 -3.078000 42 I M 2 "ILE " " HB " 1 0 2 1 36.67 <> 551 42 + 552 41 -59.757000 59.924000 -4.678000 42 I M 2 "ILE " "HG13" 1 0 2 1 34.32 <> 552 42 + 553 41 -58.702000 60.294000 -5.994000 42 I M 2 "ILE " "HG12" 1 0 2 1 34.32 <> 553 42 + 554 41 -56.483000 61.750000 -4.546000 42 I M 2 "ILE " "HG21" 1 0 2 1 33.16 <> 554 42 + 555 41 -55.555000 60.341000 -3.978000 42 I M 2 "ILE " "HG22" 1 0 2 1 33.16 <> 555 42 + 556 41 -56.197000 60.375000 -5.638000 42 I M 2 "ILE " "HG23" 1 0 2 1 33.16 <> 556 42 + 557 41 -60.038000 62.257000 -5.380000 42 I M 2 "ILE " "HD11" 1 0 2 1 47.75 <> 557 42 + 558 41 -59.401000 62.194000 -3.719000 42 I M 2 "ILE " "HD12" 1 0 2 1 47.75 <> 558 42 + 559 41 -58.313000 62.575000 -5.075000 42 I M 2 "ILE " "HD13" 1 0 2 1 47.75 <> 559 42 + 560 25 -55.506000 57.236000 -3.865000 43 F M 2 "PHE " " N " 7 0 2 1 35.8 <> 560 43 + 561 3 -54.370000 56.704000 -3.123000 43 F M 2 "PHE " " CA " 6 0 2 1 34.24 <> 561 43 + 562 2 -53.248000 57.719000 -3.016000 43 F M 2 "PHE " " C " 6 0 2 1 34.9 <> 562 43 + 563 15 -52.858000 58.326000 -4.010000 43 F M 2 "PHE " " O " 8 0 2 1 35.27 <> 563 43 + 564 3 -53.837000 55.433000 -3.782000 43 F M 2 "PHE " " CB " 6 0 2 1 33.62 <> 564 43 + 565 2 -54.712000 54.233000 -3.582000 43 F M 2 "PHE " " CG " 6 0 2 1 31.4 <> 565 43 + 566 2 -55.522000 53.771000 -4.612000 43 F M 2 "PHE " " CD1" 6 0 2 1 34.58 <> 566 43 + 567 2 -54.727000 53.563000 -2.363000 43 F M 2 "PHE " " CD2" 6 0 2 1 32.86 <> 567 43 + 568 2 -56.338000 52.655000 -4.432000 43 F M 2 "PHE " " CE1" 6 0 2 1 19.2 <> 568 43 + 569 2 -55.538000 52.448000 -2.173000 43 F M 2 "PHE " " CE2" 6 0 2 1 41.92 <> 569 43 + 570 2 -56.345000 51.993000 -3.210000 43 F M 2 "PHE " " CZ " 6 0 2 1 43.25 <> 570 43 + 571 43 -55.563000 57.031000 -4.852000 43 F M 2 "PHE " " H " 1 0 2 1 35.8 <> 571 43 + 572 41 -54.704000 56.454000 -2.116000 43 F M 2 "PHE " " HA " 1 0 2 1 34.24 <> 572 43 + 573 41 -52.838000 55.220000 -3.401000 43 F M 2 "PHE " " HB3" 1 0 2 1 33.62 <> 573 43 + 574 41 -53.702000 55.608000 -4.849000 43 F M 2 "PHE " " HB2" 1 0 2 1 33.62 <> 574 43 + 575 41 -55.524000 54.278000 -5.566000 43 F M 2 "PHE " " HD1" 1 0 2 1 34.58 <> 575 43 + 576 41 -54.104000 53.907000 -1.550000 43 F M 2 "PHE " " HD2" 1 0 2 1 32.86 <> 576 43 + 577 41 -56.963000 52.307000 -5.241000 43 F M 2 "PHE " " HE1" 1 0 2 1 19.2 <> 577 43 + 578 41 -55.540000 51.938000 -1.221000 43 F M 2 "PHE " " HE2" 1 0 2 1 41.92 <> 578 43 + 579 41 -56.976000 51.128000 -3.068000 43 F M 2 "PHE " " HZ " 1 0 2 1 43.25 <> 579 43 + 580 25 -52.737000 57.896000 -1.800000 44 K M 2 "LYS " " N " 7 0 2 1 35.41 <> 580 44 + 581 3 -51.511000 58.647000 -1.576000 44 K M 2 "LYS " " CA " 6 0 2 1 36.13 <> 581 44 + 582 2 -50.348000 57.671000 -1.719000 44 K M 2 "LYS " " C " 6 0 2 1 36.43 <> 582 44 + 583 15 -50.202000 56.739000 -0.923000 44 K M 2 "LYS " " O " 8 0 2 1 36.37 <> 583 44 + 584 3 -51.517000 59.304000 -0.188000 44 K M 2 "LYS " " CB " 6 0 2 1 36.8 <> 584 44 + 585 3 -50.252000 60.093000 0.167000 44 K M 2 "LYS " " CG " 6 0 2 1 34.66 <> 585 44 + 586 3 -50.281000 61.511000 -0.381000 44 K M 2 "LYS " " CD " 6 0 2 1 59.73 <> 586 44 + 587 3 -49.018000 62.279000 -0.012000 44 K M 2 "LYS " " CE " 6 0 2 1 76.37 <> 587 44 + 588 32 -48.907000 62.543000 1.449000 44 K M 2 "LYS " " NZ " 7 1 2 1 53.22 <> 588 44 + 589 43 -53.203000 57.503000 -0.994000 44 K M 2 "LYS " " H " 1 0 2 1 35.41 <> 589 44 + 590 41 -51.423000 59.422000 -2.338000 44 K M 2 "LYS " " HA " 1 0 2 1 36.13 <> 590 44 + 591 41 -51.691000 58.541000 0.571000 44 K M 2 "LYS " " HB3" 1 0 2 1 36.8 <> 591 44 + 592 41 -52.385000 59.957000 -0.102000 44 K M 2 "LYS " " HB2" 1 0 2 1 36.8 <> 592 44 + 593 41 -49.378000 59.571000 -0.223000 44 K M 2 "LYS " " HG3" 1 0 2 1 34.66 <> 593 44 + 594 41 -50.137000 60.125000 1.250000 44 K M 2 "LYS " " HG2" 1 0 2 1 34.66 <> 594 44 + 595 41 -51.152000 62.034000 0.013000 44 K M 2 "LYS " " HD3" 1 0 2 1 59.73 <> 595 44 + 596 41 -50.382000 61.479000 -1.466000 44 K M 2 "LYS " " HD2" 1 0 2 1 59.73 <> 596 44 + 597 41 -48.998000 63.225000 -0.553000 44 K M 2 "LYS " " HE3" 1 0 2 1 76.37 <> 597 44 + 598 41 -48.144000 61.720000 -0.347000 44 K M 2 "LYS " " HE2" 1 0 2 1 76.37 <> 598 44 + 599 44 -49.201000 61.725000 1.963000 44 K M 2 "LYS " " HZ1" 1 0 2 1 53.22 <> 599 44 + 600 44 -47.948000 62.759000 1.681000 44 K M 2 "LYS " " HZ2" 1 0 2 1 53.22 <> 600 44 + 601 44 -49.497000 63.325000 1.696000 44 K M 2 "LYS " " HZ3" 1 0 2 1 53.22 <> 601 44 + 602 25 -49.529000 57.898000 -2.742000 45 T M 2 "THR " " N " 7 0 2 1 36.69 <> 602 45 + 603 3 -48.408000 57.019000 -3.074000 45 T M 2 "THR " " CA " 6 0 2 1 35.97 <> 603 45 + 604 2 -47.217000 57.225000 -2.138000 45 T M 2 "THR " " C " 6 0 2 1 36.29 <> 604 45 + 605 15 -47.082000 58.276000 -1.510000 45 T M 2 "THR " " O " 8 0 2 1 36.97 <> 605 45 + 606 3 -47.969000 57.229000 -4.543000 45 T M 2 "THR " " CB " 6 0 2 1 34.36 <> 606 45 + 607 16 -48.999000 56.758000 -5.419000 45 T M 2 "THR " " OG1" 8 0 2 1 38.55 <> 607 45 + 608 3 -46.704000 56.474000 -4.846000 45 T M 2 "THR " " CG2" 6 0 2 1 34.99 <> 608 45 + 609 43 -49.668000 58.707000 -3.330000 45 T M 2 "THR " " H " 1 0 2 1 36.69 <> 609 45 + 610 41 -48.746000 55.988000 -2.968000 45 T M 2 "THR " " HA " 1 0 2 1 35.97 <> 610 45 + 611 41 -47.804000 58.292000 -4.720000 45 T M 2 "THR " " HB " 1 0 2 1 34.36 <> 611 45 + 612 42 -49.809000 57.247000 -5.254000 45 T M 2 "THR " " HG1" 1 0 2 1 38.55 <> 612 45 + 613 41 -46.421000 56.641000 -5.885000 45 T M 2 "THR " "HG21" 1 0 2 1 34.99 <> 613 45 + 614 41 -45.906000 56.824000 -4.192000 45 T M 2 "THR " "HG22" 1 0 2 1 34.99 <> 614 45 + 615 41 -46.868000 55.409000 -4.681000 45 T M 2 "THR " "HG23" 1 0 2 1 34.99 <> 615 45 + 616 25 -46.361000 56.209000 -2.057000 46 I M 2 "ILE " " N " 7 0 0 1 36.96 <> 616 46 + 617 3 -45.097000 56.286000 -1.331000 46 I M 2 "ILE " " CA " 6 0 0 1 37.85 <> 617 46 + 618 2 -44.154000 57.352000 -1.931000 46 I M 2 "ILE " " C " 6 0 0 1 37.8 <> 618 46 + 619 15 -43.174000 57.754000 -1.301000 46 I M 2 "ILE " " O " 8 0 0 1 36.86 <> 619 46 + 620 3 -44.415000 54.877000 -1.258000 46 I M 2 "ILE " " CB " 6 0 0 1 38.43 <> 620 46 + 621 3 -43.647000 54.696000 0.056000 46 I M 2 "ILE " " CG1" 6 0 0 1 44.08 <> 621 46 + 622 3 -43.532000 54.599000 -2.483000 46 I M 2 "ILE " " CG2" 6 0 0 1 35.99 <> 622 46 + 623 3 -44.526000 54.348000 1.252000 46 I M 2 "ILE " " CD1" 6 0 0 1 141.89 <> 623 46 + 624 43 -46.573000 55.332000 -2.511000 46 I M 2 "ILE " " H " 1 0 0 1 36.96 <> 624 46 + 625 41 -45.326000 56.591000 -0.310000 46 I M 2 "ILE " " HA " 1 0 0 1 37.85 <> 625 46 + 626 41 -45.214000 54.135000 -1.265000 46 I M 2 "ILE " " HB " 1 0 0 1 38.43 <> 626 46 + 627 41 -43.084000 55.604000 0.273000 46 I M 2 "ILE " "HG13" 1 0 0 1 44.08 <> 627 46 + 628 41 -42.889000 53.923000 -0.072000 46 I M 2 "ILE " "HG12" 1 0 0 1 44.08 <> 628 46 + 629 41 -43.080000 53.612000 -2.389000 46 I M 2 "ILE " "HG21" 1 0 0 1 35.99 <> 629 46 + 630 41 -44.141000 54.635000 -3.386000 46 I M 2 "ILE " "HG22" 1 0 0 1 35.99 <> 630 46 + 631 41 -42.747000 55.353000 -2.545000 46 I M 2 "ILE " "HG23" 1 0 0 1 35.99 <> 631 46 + 632 41 -43.904000 54.237000 2.141000 46 I M 2 "ILE " "HD11" 1 0 0 1 141.89 <> 632 46 + 633 41 -45.252000 55.145000 1.414000 46 I M 2 "ILE " "HD12" 1 0 0 1 141.89 <> 633 46 + 634 41 -45.051000 53.413000 1.058000 46 I M 2 "ILE " "HD13" 1 0 0 1 141.89 <> 634 46 + 635 25 -44.469000 57.796000 -3.148000 47 V M 2 "VAL " " N " 7 0 0 1 38.66 <> 635 47 + 636 3 -43.694000 58.808000 -3.872000 47 V M 2 "VAL " " CA " 6 0 0 1 39.84 <> 636 47 + 637 2 -44.495000 60.117000 -4.013000 47 V M 2 "VAL " " C " 6 0 0 1 40.59 <> 637 47 + 638 15 -44.469000 60.776000 -5.058000 47 V M 2 "VAL " " O " 8 0 0 1 41.02 <> 638 47 + 639 3 -43.207000 58.271000 -5.261000 47 V M 2 "VAL " " CB " 6 0 0 1 39.55 <> 639 47 + 640 3 -42.337000 59.295000 -5.986000 47 V M 2 "VAL " " CG1" 6 0 0 1 46.2 <> 640 47 + 641 3 -42.423000 56.976000 -5.092000 47 V M 2 "VAL " " CG2" 6 0 0 1 39.68 <> 641 47 + 642 43 -45.283000 57.433000 -3.623000 47 V M 2 "VAL " " H " 1 0 0 1 38.66 <> 642 47 + 643 41 -42.808000 59.029000 -3.277000 47 V M 2 "VAL " " HA " 1 0 0 1 39.84 <> 643 47 + 644 41 -44.083000 58.066000 -5.877000 47 V M 2 "VAL " " HB " 1 0 0 1 39.55 <> 644 47 + 645 41 -42.018000 58.887000 -6.945000 47 V M 2 "VAL " "HG11" 1 0 0 1 46.2 <> 645 47 + 646 41 -42.910000 60.207000 -6.152000 47 V M 2 "VAL " "HG12" 1 0 0 1 46.2 <> 646 47 + 647 41 -41.461000 59.523000 -5.379000 47 V M 2 "VAL " "HG13" 1 0 0 1 46.2 <> 647 47 + 648 41 -42.094000 56.620000 -6.068000 47 V M 2 "VAL " "HG21" 1 0 0 1 39.68 <> 648 47 + 649 41 -41.554000 57.157000 -4.460000 47 V M 2 "VAL " "HG22" 1 0 0 1 39.68 <> 649 47 + 650 41 -43.060000 56.223000 -4.627000 47 V M 2 "VAL " "HG23" 1 0 0 1 39.68 <> 650 47 + 651 25 -45.205000 60.479000 -2.945000 48 A M 2 "ALA " " N " 7 0 0 1 41.53 <> 651 48 + 652 3 -45.919000 61.766000 -2.821000 48 A M 2 "ALA " " CA " 6 0 0 1 42.39 <> 652 48 + 653 2 -47.191000 61.960000 -3.668000 48 A M 2 "ALA " " C " 6 0 0 1 43.38 <> 653 48 + 654 15 -48.159000 62.552000 -3.185000 48 A M 2 "ALA " " O " 8 0 0 1 44.08 <> 654 48 + 655 3 -44.956000 62.951000 -3.013000 48 A M 2 "ALA " " CB " 6 0 0 1 42.38 <> 655 48 + 656 43 -45.279000 59.856000 -2.153000 48 A M 2 "ALA " " H " 1 0 0 1 41.53 <> 656 48 + 657 41 -46.247000 61.820000 -1.783000 48 A M 2 "ALA " " HA " 1 0 0 1 42.39 <> 657 48 + 658 41 -45.507000 63.887000 -2.917000 48 A M 2 "ALA " " HB1" 1 0 0 1 42.38 <> 658 48 + 659 41 -44.174000 62.911000 -2.255000 48 A M 2 "ALA " " HB2" 1 0 0 1 42.38 <> 659 48 + 660 41 -44.504000 62.896000 -4.003000 48 A M 2 "ALA " " HB3" 1 0 0 1 42.38 <> 660 48 + 661 25 -47.193000 61.474000 -4.910000 49 K M 2 "LYS " " N " 7 0 0 1 43.38 <> 661 49 + 662 3 -48.302000 61.738000 -5.849000 49 K M 2 "LYS " " CA " 6 0 0 1 43.04 <> 662 49 + 663 2 -49.576000 60.944000 -5.540000 49 K M 2 "LYS " " C " 6 0 0 1 42.47 <> 663 49 + 664 15 -49.533000 59.932000 -4.839000 49 K M 2 "LYS " " O " 8 0 0 1 42.44 <> 664 49 + 665 3 -47.862000 61.519000 -7.307000 49 K M 2 "LYS " " CB " 6 0 0 1 42.78 <> 665 49 + 666 3 -47.572000 60.067000 -7.687000 49 K M 2 "LYS " " CG " 6 0 0 1 41.42 <> 666 49 + 667 3 -46.875000 59.978000 -9.037000 49 K M 2 "LYS " " CD " 6 0 0 1 107.41 <> 667 49 + 668 3 -46.473000 58.548000 -9.358000 49 K M 2 "LYS " " CE " 6 0 0 1 97.8 <> 668 49 + 669 32 -45.579000 58.472000 -10.546000 49 K M 2 "LYS " " NZ " 7 1 0 1 32.32 <> 669 49 + 670 43 -46.421000 60.908000 -5.232000 49 K M 2 "LYS " " H " 1 0 0 1 43.38 <> 670 49 + 671 41 -48.555000 62.794000 -5.750000 49 K M 2 "LYS " " HA " 1 0 0 1 43.04 <> 671 49 + 672 41 -46.982000 62.128000 -7.513000 49 K M 2 "LYS " " HB3" 1 0 0 1 42.78 <> 672 49 + 673 41 -48.621000 61.922000 -7.977000 49 K M 2 "LYS " " HB2" 1 0 0 1 42.78 <> 673 49 + 674 41 -48.507000 59.508000 -7.724000 49 K M 2 "LYS " " HG3" 1 0 0 1 41.42 <> 674 49 + 675 41 -46.943000 59.611000 -6.923000 49 K M 2 "LYS " " HG2" 1 0 0 1 41.42 <> 675 49 + 676 41 -45.988000 60.611000 -9.030000 49 K M 2 "LYS " " HD3" 1 0 0 1 107.41 <> 676 49 + 677 41 -47.542000 60.351000 -9.815000 49 K M 2 "LYS " " HD2" 1 0 0 1 107.41 <> 677 49 + 678 41 -47.367000 57.952000 -9.539000 49 K M 2 "LYS " " HE3" 1 0 0 1 97.8 <> 678 49 + 679 41 -45.969000 58.111000 -8.496000 49 K M 2 "LYS " " HE2" 1 0 0 1 97.8 <> 679 49 + 680 44 -44.787000 59.084000 -10.411000 49 K M 2 "LYS " " HZ1" 1 0 0 1 32.32 <> 680 49 + 681 44 -45.254000 57.523000 -10.664000 49 K M 2 "LYS " " HZ2" 1 0 0 1 32.32 <> 681 49 + 682 44 -46.088000 58.758000 -11.370000 49 K M 2 "LYS " " HZ3" 1 0 0 1 32.32 <> 682 49 + 683 25 -50.703000 61.415000 -6.069000 50 E M 2 "GLU " " N " 7 0 2 1 40.91 <> 683 50 + 684 3 -51.994000 60.764000 -5.855000 50 E M 2 "GLU " " CA " 6 0 2 1 40.14 <> 684 50 + 685 2 -52.590000 60.145000 -7.122000 50 E M 2 "GLU " " C " 6 0 2 1 39.27 <> 685 50 + 686 15 -52.594000 60.761000 -8.190000 50 E M 2 "GLU " " O " 8 0 2 1 39.08 <> 686 50 + 687 3 -52.990000 61.742000 -5.235000 50 E M 2 "GLU " " CB " 6 0 2 1 39.9 <> 687 50 + 688 3 -52.864000 61.889000 -3.731000 50 E M 2 "GLU " " CG " 6 0 2 1 40.76 <> 688 50 + 689 2 -53.732000 63.003000 -3.184000 50 E M 2 "GLU " " CD " 6 0 2 1 44.34 <> 689 50 + 690 15 -53.705000 64.118000 -3.751000 50 E M 2 "GLU " " OE1" 8 0 2 1 54.46 <> 690 50 + 691 18 -54.444000 62.764000 -2.185000 50 E M 2 "GLU " " OE2" 8 -1 2 1 40.01 <> 691 50 + 692 43 -50.683000 62.248000 -6.639000 50 E M 2 "GLU " " H " 1 0 2 1 40.91 <> 692 50 + 693 41 -51.839000 59.957000 -5.139000 50 E M 2 "GLU " " HA " 1 0 2 1 40.14 <> 693 50 + 694 41 -54.005000 61.431000 -5.484000 50 E M 2 "GLU " " HB3" 1 0 2 1 39.9 <> 694 50 + 695 41 -52.876000 62.719000 -5.704000 50 E M 2 "GLU " " HB2" 1 0 2 1 39.9 <> 695 50 + 696 41 -51.823000 62.080000 -3.472000 50 E M 2 "GLU " " HG3" 1 0 2 1 40.76 <> 696 50 + 697 41 -53.136000 60.949000 -3.251000 50 E M 2 "GLU " " HG2" 1 0 2 1 40.76 <> 697 50 + 698 25 -53.092000 58.922000 -6.983000 51 I M 2 "ILE " " N " 7 0 2 1 37.73 <> 698 51 + 699 3 -53.687000 58.191000 -8.093000 51 I M 2 "ILE " " CA " 6 0 2 1 37.49 <> 699 51 + 700 2 -55.183000 57.988000 -7.855000 51 I M 2 "ILE " " C " 6 0 2 1 38.33 <> 700 51 + 701 15 -55.598000 57.603000 -6.756000 51 I M 2 "ILE " " O " 8 0 2 1 38.66 <> 701 51 + 702 3 -52.997000 56.804000 -8.296000 51 I M 2 "ILE " " CB " 6 0 2 1 37.3 <> 702 51 + 703 3 -51.482000 56.950000 -8.518000 51 I M 2 "ILE " " CG1" 6 0 2 1 32.42 <> 703 51 + 704 3 -53.638000 56.034000 -9.441000 51 I M 2 "ILE " " CG2" 6 0 2 1 36.9 <> 704 51 + 705 3 -51.076000 57.669000 -9.816000 51 I M 2 "ILE " " CD1" 6 0 2 1 21.7 <> 705 51 + 706 43 -53.069000 58.466000 -6.082000 51 I M 2 "ILE " " H " 1 0 2 1 37.73 <> 706 51 + 707 41 -53.558000 58.778000 -9.002000 51 I M 2 "ILE " " HA " 1 0 2 1 37.49 <> 707 51 + 708 41 -53.144000 56.225000 -7.384000 51 I M 2 "ILE " " HB " 1 0 2 1 37.3 <> 708 51 + 709 41 -51.017000 55.964000 -8.491000 51 I M 2 "ILE " "HG13" 1 0 2 1 32.42 <> 709 51 + 710 41 -51.041000 57.468000 -7.666000 51 I M 2 "ILE " "HG12" 1 0 2 1 32.42 <> 710 51 + 711 41 -53.137000 55.073000 -9.559000 51 I M 2 "ILE " "HG21" 1 0 2 1 36.9 <> 711 51 + 712 41 -54.693000 55.869000 -9.223000 51 I M 2 "ILE " "HG22" 1 0 2 1 36.9 <> 712 51 + 713 41 -53.544000 56.608000 -10.363000 51 I M 2 "ILE " "HG23" 1 0 2 1 36.9 <> 713 51 + 714 41 -49.989000 57.721000 -9.879000 51 I M 2 "ILE " "HD11" 1 0 2 1 21.7 <> 714 51 + 715 41 -51.463000 57.118000 -10.673000 51 I M 2 "ILE " "HD12" 1 0 2 1 21.7 <> 715 51 + 716 41 -51.488000 58.678000 -9.817000 51 I M 2 "ILE " "HD13" 1 0 2 1 21.7 <> 716 51 + 717 25 -55.983000 58.247000 -8.888000 52 C M 2 "CYS " " N " 7 0 2 1 38 <> 717 52 + 718 3 -57.411000 57.932000 -8.864000 52 C M 2 "CYS " " CA " 6 0 2 1 37.8 <> 718 52 + 719 2 -57.636000 56.454000 -9.170000 52 C M 2 "CYS " " C " 6 0 2 1 36.89 <> 719 52 + 720 15 -57.080000 55.922000 -10.129000 52 C M 2 "CYS " " O " 8 0 2 1 35.7 <> 720 52 + 721 3 -58.170000 58.798000 -9.870000 52 C M 2 "CYS " " CB " 6 0 2 1 37.19 <> 721 52 + 722 49 -58.173000 60.553000 -9.472000 52 C M 2 "CYS " " SG " 16 0 2 1 45.51 <> 722 52 + 723 43 -55.608000 58.674000 -9.723000 52 C M 2 "CYS " " H " 1 0 2 1 38 <> 723 52 + 724 41 -57.796000 58.142000 -7.866000 52 C M 2 "CYS " " HA " 1 0 2 1 37.8 <> 724 52 + 725 41 -59.198000 58.444000 -9.949000 52 C M 2 "CYS " " HB3" 1 0 2 1 37.19 <> 725 52 + 726 41 -57.746000 58.654000 -10.864000 52 C M 2 "CYS " " HB2" 1 0 2 1 37.19 <> 726 52 + 727 25 -58.452000 55.797000 -8.352000 53 A M 2 "ALA " " N " 7 0 2 1 37.59 <> 727 53 + 728 3 -58.741000 54.374000 -8.532000 53 A M 2 "ALA " " CA " 6 0 2 1 39.26 <> 728 53 + 729 2 -60.238000 54.081000 -8.464000 53 A M 2 "ALA " " C " 6 0 2 1 40.52 <> 729 53 + 730 15 -60.982000 54.780000 -7.777000 53 A M 2 "ALA " " O " 8 0 2 1 40.26 <> 730 53 + 731 3 -57.981000 53.540000 -7.512000 53 A M 2 "ALA " " CB " 6 0 2 1 38.1 <> 731 53 + 732 43 -58.891000 56.280000 -7.581000 53 A M 2 "ALA " " H " 1 0 2 1 37.59 <> 732 53 + 733 41 -58.391000 54.087000 -9.523000 53 A M 2 "ALA " " HA " 1 0 2 1 39.26 <> 733 53 + 734 41 -58.209000 52.485000 -7.662000 53 A M 2 "ALA " " HB1" 1 0 2 1 38.1 <> 734 53 + 735 41 -56.910000 53.701000 -7.636000 53 A M 2 "ALA " " HB2" 1 0 2 1 38.1 <> 735 53 + 736 41 -58.278000 53.836000 -6.506000 53 A M 2 "ALA " " HB3" 1 0 2 1 38.1 <> 736 53 + 737 25 -60.659000 53.042000 -9.184000 54 D M 2 "ASP " " N " 7 0 0 1 42.42 <> 737 54 + 738 3 -62.060000 52.638000 -9.262000 54 D M 2 "ASP " " CA " 6 0 0 1 44.93 <> 738 54 + 739 2 -62.479000 51.842000 -8.023000 54 D M 2 "ASP " " C " 6 0 0 1 46.84 <> 739 54 + 740 15 -61.970000 50.742000 -7.798000 54 D M 2 "ASP " " O " 8 0 0 1 46.5 <> 740 54 + 741 3 -62.294000 51.801000 -10.525000 54 D M 2 "ASP " " CB " 6 0 0 1 45.53 <> 741 54 + 742 2 -63.769000 51.643000 -10.873000 54 D M 2 "ASP " " CG " 6 0 0 1 46.84 <> 742 54 + 743 15 -64.612000 51.557000 -9.955000 54 D M 2 "ASP " " OD1" 8 0 0 1 67.14 <> 743 54 + 744 18 -64.086000 51.606000 -12.079000 54 D M 2 "ASP " " OD2" 8 -1 0 1 53 <> 744 54 + 745 43 -59.996000 52.491000 -9.711000 54 D M 2 "ASP " " H " 1 0 0 1 42.42 <> 745 54 + 746 41 -62.676000 53.535000 -9.322000 54 D M 2 "ASP " " HA " 1 0 0 1 44.93 <> 746 54 + 747 41 -61.845000 50.816000 -10.395000 54 D M 2 "ASP " " HB3" 1 0 0 1 45.53 <> 747 54 + 748 41 -61.771000 52.259000 -11.365000 54 D M 2 "ASP " " HB2" 1 0 0 1 45.53 <> 748 54 + 749 25 -63.409000 52.394000 -7.214000 55 P M 2 "PRO " " N " 7 0 0 1 48.33 <> 749 55 + 750 3 -63.866000 51.675000 -6.020000 55 P M 2 "PRO " " CA " 6 0 0 1 49.51 <> 750 55 + 751 2 -64.584000 50.358000 -6.335000 55 P M 2 "PRO " " C " 6 0 0 1 50.93 <> 751 55 + 752 15 -64.638000 49.476000 -5.482000 55 P M 2 "PRO " " O " 8 0 0 1 51.27 <> 752 55 + 753 3 -64.818000 52.669000 -5.343000 55 P M 2 "PRO " " CB " 6 0 0 1 48.9 <> 753 55 + 754 3 -65.219000 53.621000 -6.408000 55 P M 2 "PRO " " CG " 6 0 0 1 48.47 <> 754 55 + 755 3 -64.075000 53.703000 -7.361000 55 P M 2 "PRO " " CD " 6 0 0 1 47.92 <> 755 55 + 756 41 -63.017000 51.480000 -5.365000 55 P M 2 "PRO " " HA " 1 0 0 1 49.51 <> 756 55 + 757 41 -64.283000 53.206000 -4.560000 55 P M 2 "PRO " " HB3" 1 0 0 1 48.9 <> 757 55 + 758 41 -65.699000 52.138000 -4.982000 55 P M 2 "PRO " " HB2" 1 0 0 1 48.9 <> 758 55 + 759 41 -65.396000 54.603000 -5.969000 55 P M 2 "PRO " " HG3" 1 0 0 1 48.47 <> 759 55 + 760 41 -66.096000 53.235000 -6.927000 55 P M 2 "PRO " " HG2" 1 0 0 1 48.47 <> 760 55 + 761 41 -64.459000 53.800000 -8.377000 55 P M 2 "PRO " " HD2" 1 0 0 1 47.92 <> 761 55 + 762 41 -63.394000 54.491000 -7.040000 55 P M 2 "PRO " " HD3" 1 0 0 1 47.92 <> 762 55 + 763 25 -65.123000 50.233000 -7.546000 56 K M 2 "LYS " " N " 7 0 0 1 51.77 <> 763 56 + 764 3 -65.791000 49.002000 -7.975000 56 K M 2 "LYS " " CA " 6 0 0 1 52.88 <> 764 56 + 765 2 -64.784000 47.902000 -8.341000 56 K M 2 "LYS " " C " 6 0 0 1 54 <> 765 56 + 766 15 -65.141000 46.722000 -8.403000 56 K M 2 "LYS " " O " 8 0 0 1 54.56 <> 766 56 + 767 3 -66.733000 49.279000 -9.154000 56 K M 2 "LYS " " CB " 6 0 0 1 52.59 <> 767 56 + 768 3 -67.752000 50.400000 -8.908000 56 K M 2 "LYS " " CG " 6 0 0 1 55.6 <> 768 56 + 769 3 -68.685000 50.614000 -10.104000 56 K M 2 "LYS " " CD " 6 0 0 1 72.65 <> 769 56 + 770 3 -67.975000 51.241000 -11.306000 56 K M 2 "LYS " " CE " 6 0 0 1 83.06 <> 770 56 + 771 32 -67.534000 52.641000 -11.045000 56 K M 2 "LYS " " NZ " 7 1 0 1 114.57 <> 771 56 + 772 43 -65.078000 51.001000 -8.200000 56 K M 2 "LYS " " H " 1 0 0 1 51.77 <> 772 56 + 773 41 -66.394000 48.640000 -7.142000 56 K M 2 "LYS " " HA " 1 0 0 1 52.88 <> 773 56 + 774 41 -67.261000 48.362000 -9.417000 56 K M 2 "LYS " " HB3" 1 0 0 1 52.59 <> 774 56 + 775 41 -66.143000 49.515000 -10.040000 56 K M 2 "LYS " " HB2" 1 0 0 1 52.59 <> 775 56 + 776 41 -67.224000 51.328000 -8.690000 56 K M 2 "LYS " " HG3" 1 0 0 1 55.6 <> 776 56 + 777 41 -68.344000 50.164000 -8.024000 56 K M 2 "LYS " " HG2" 1 0 0 1 55.6 <> 777 56 + 778 41 -69.519000 51.249000 -9.804000 56 K M 2 "LYS " " HD3" 1 0 0 1 72.65 <> 778 56 + 779 41 -69.121000 49.659000 -10.398000 56 K M 2 "LYS " " HD2" 1 0 0 1 72.65 <> 779 56 + 780 41 -68.641000 51.226000 -12.169000 56 K M 2 "LYS " " HE3" 1 0 0 1 83.06 <> 780 56 + 781 41 -67.111000 50.633000 -11.574000 56 K M 2 "LYS " " HE2" 1 0 0 1 83.06 <> 781 56 + 782 44 -66.792000 52.639000 -10.360000 56 K M 2 "LYS " " HZ1" 1 0 0 1 114.57 <> 782 56 + 783 44 -67.198000 53.054000 -11.903000 56 K M 2 "LYS " " HZ2" 1 0 0 1 114.57 <> 783 56 + 784 44 -68.313000 53.180000 -10.695000 56 K M 2 "LYS " " HZ3" 1 0 0 1 114.57 <> 784 56 + 785 25 -63.535000 48.300000 -8.581000 57 Q M 2 "GLN " " N " 7 0 0 1 53.86 <> 785 57 + 786 3 -62.463000 47.385000 -8.978000 57 Q M 2 "GLN " " CA " 6 0 0 1 52.94 <> 786 57 + 787 2 -61.900000 46.639000 -7.766000 57 Q M 2 "GLN " " C " 6 0 0 1 52.94 <> 787 57 + 788 15 -61.734000 47.219000 -6.693000 57 Q M 2 "GLN " " O " 8 0 0 1 53.16 <> 788 57 + 789 3 -61.359000 48.160000 -9.700000 57 Q M 2 "GLN " " CB " 6 0 0 1 52.85 <> 789 57 + 790 3 -60.729000 47.437000 -10.884000 57 Q M 2 "GLN " " CG " 6 0 0 1 52.07 <> 790 57 + 791 2 -60.000000 48.388000 -11.824000 57 Q M 2 "GLN " " CD " 6 0 0 1 134.91 <> 791 57 + 792 15 -58.789000 48.272000 -12.028000 57 Q M 2 "GLN " " OE1" 8 0 0 1 61.45 <> 792 57 + 793 25 -60.736000 49.335000 -12.402000 57 Q M 2 "GLN " " NE2" 7 0 0 1 44.12 <> 793 57 + 794 43 -63.290000 49.276000 -8.492000 57 Q M 2 "GLN " " H " 1 0 0 1 53.86 <> 794 57 + 795 41 -62.877000 46.652000 -9.670000 57 Q M 2 "GLN " " HA " 1 0 0 1 52.94 <> 795 57 + 796 41 -60.581000 48.428000 -8.986000 57 Q M 2 "GLN " " HB3" 1 0 0 1 52.85 <> 796 57 + 797 41 -61.751000 49.121000 -10.032000 57 Q M 2 "GLN " " HB2" 1 0 0 1 52.85 <> 797 57 + 798 41 -61.503000 46.904000 -11.436000 57 Q M 2 "GLN " " HG3" 1 0 0 1 52.07 <> 798 57 + 799 41 -60.032000 46.683000 -10.519000 57 Q M 2 "GLN " " HG2" 1 0 0 1 52.07 <> 799 57 + 800 43 -60.305000 49.994000 -13.035000 57 Q M 2 "GLN " "HE22" 1 0 0 1 44.12 <> 800 57 + 801 43 -61.725000 49.395000 -12.208000 57 Q M 2 "GLN " "HE21" 1 0 0 1 44.12 <> 801 57 + 802 25 -61.611000 45.352000 -7.955000 58 K M 2 "LYS " " N " 7 0 1 1 53.27 <> 802 58 + 803 3 -61.295000 44.424000 -6.860000 58 K M 2 "LYS " " CA " 6 0 1 1 53.55 <> 803 58 + 804 2 -60.015000 44.739000 -6.070000 58 K M 2 "LYS " " C " 6 0 1 1 52.54 <> 804 58 + 805 15 -60.047000 44.791000 -4.839000 58 K M 2 "LYS " " O " 8 0 1 1 51.82 <> 805 58 + 806 3 -61.260000 42.984000 -7.394000 58 K M 2 "LYS " " CB " 6 0 1 1 54.35 <> 806 58 + 807 3 -61.567000 41.899000 -6.361000 58 K M 2 "LYS " " CG " 6 0 1 1 59.6 <> 807 58 + 808 3 -60.301000 41.272000 -5.790000 58 K M 2 "LYS " " CD " 6 0 1 1 61.6 <> 808 58 + 809 3 -60.635000 40.069000 -4.917000 58 K M 2 "LYS " " CE " 6 0 1 1 141.65 <> 809 58 + 810 32 -59.452000 39.585000 -4.147000 58 K M 2 "LYS " " NZ " 7 1 1 1 56.57 <> 810 58 + 811 43 -61.602000 44.968000 -8.889000 58 K M 2 "LYS " " H " 1 0 1 1 53.27 <> 811 58 + 812 41 -62.123000 44.478000 -6.153000 58 K M 2 "LYS " " HA " 1 0 1 1 53.55 <> 812 58 + 813 41 -60.286000 42.789000 -7.842000 58 K M 2 "LYS " " HB3" 1 0 1 1 54.35 <> 813 58 + 814 41 -61.954000 42.893000 -8.230000 58 K M 2 "LYS " " HB2" 1 0 1 1 54.35 <> 814 58 + 815 41 -62.180000 41.124000 -6.821000 58 K M 2 "LYS " " HG3" 1 0 1 1 59.6 <> 815 58 + 816 41 -62.157000 42.327000 -5.550000 58 K M 2 "LYS " " HG2" 1 0 1 1 59.6 <> 816 58 + 817 41 -59.765000 42.013000 -5.197000 58 K M 2 "LYS " " HD3" 1 0 1 1 61.6 <> 817 58 + 818 41 -59.651000 40.958000 -6.607000 58 K M 2 "LYS " " HD2" 1 0 1 1 61.6 <> 818 58 + 819 41 -61.015000 39.262000 -5.543000 58 K M 2 "LYS " " HE3" 1 0 1 1 141.65 <> 819 58 + 820 41 -61.434000 40.334000 -4.225000 58 K M 2 "LYS " " HE2" 1 0 1 1 141.65 <> 820 58 + 821 44 -59.115000 40.324000 -3.547000 58 K M 2 "LYS " " HZ1" 1 0 1 1 56.57 <> 821 58 + 822 44 -59.718000 38.790000 -3.584000 58 K M 2 "LYS " " HZ2" 1 0 1 1 56.57 <> 822 58 + 823 44 -58.721000 39.313000 -4.788000 58 K M 2 "LYS " " HZ3" 1 0 1 1 56.57 <> 823 58 + 824 25 -58.903000 44.945000 -6.776000 59 W M 2 "TRP " " N " 7 0 1 1 51.79 <> 824 59 + 825 3 -57.605000 45.229000 -6.146000 59 W M 2 "TRP " " CA " 6 0 1 1 50.11 <> 825 59 + 826 2 -57.625000 46.511000 -5.304000 59 W M 2 "TRP " " C " 6 0 1 1 49.23 <> 826 59 + 827 15 -56.828000 46.662000 -4.374000 59 W M 2 "TRP " " O " 8 0 1 1 48.5 <> 827 59 + 828 3 -56.503000 45.321000 -7.206000 59 W M 2 "TRP " " CB " 6 0 1 1 50.25 <> 828 59 + 829 2 -56.633000 46.532000 -8.087000 59 W M 2 "TRP " " CG " 6 0 1 1 51.79 <> 829 59 + 830 2 -57.409000 46.654000 -9.204000 59 W M 2 "TRP " " CD1" 6 0 1 1 35.04 <> 830 59 + 831 2 -55.967000 47.791000 -7.922000 59 W M 2 "TRP " " CD2" 6 0 1 1 16.7 <> 831 59 + 832 25 -57.269000 47.909000 -9.745000 59 W M 2 "TRP " " NE1" 7 0 1 1 43.65 <> 832 59 + 833 2 -56.390000 48.627000 -8.979000 59 W M 2 "TRP " " CE2" 6 0 1 1 23.54 <> 833 59 + 834 2 -55.055000 48.293000 -6.984000 59 W M 2 "TRP " " CE3" 6 0 1 1 28.56 <> 834 59 + 835 2 -55.931000 49.939000 -9.125000 59 W M 2 "TRP " " CZ2" 6 0 1 1 28.07 <> 835 59 + 836 2 -54.599000 49.598000 -7.130000 59 W M 2 "TRP " " CZ3" 6 0 1 1 43.94 <> 836 59 + 837 2 -55.039000 50.405000 -8.193000 59 W M 2 "TRP " " CH2" 6 0 1 1 27.64 <> 837 59 + 838 43 -58.931000 44.909000 -7.785000 59 W M 2 "TRP " " H " 1 0 1 1 51.79 <> 838 59 + 839 41 -57.365000 44.397000 -5.484000 59 W M 2 "TRP " " HA " 1 0 1 1 50.11 <> 839 59 + 840 41 -56.517000 44.422000 -7.822000 59 W M 2 "TRP " " HB3" 1 0 1 1 50.25 <> 840 59 + 841 41 -55.529000 45.333000 -6.716000 59 W M 2 "TRP " " HB2" 1 0 1 1 50.25 <> 841 59 + 842 41 -58.013000 45.822000 -9.535000 59 W M 2 "TRP " " HD1" 1 0 1 1 35.04 <> 842 59 + 843 43 -57.781000 48.159000 -10.579000 59 W M 2 "TRP " " HE1" 1 0 1 1 43.65 <> 843 59 + 844 41 -54.721000 47.669000 -6.168000 59 W M 2 "TRP " " HE3" 1 0 1 1 28.56 <> 844 59 + 845 41 -56.279000 50.545000 -9.949000 59 W M 2 "TRP " " HZ2" 1 0 1 1 28.07 <> 845 59 + 846 41 -53.895000 50.007000 -6.420000 59 W M 2 "TRP " " HZ3" 1 0 1 1 43.94 <> 846 59 + 847 41 -54.659000 51.413000 -8.266000 59 W M 2 "TRP " " HH2" 1 0 1 1 27.64 <> 847 59 + 848 25 -58.538000 47.422000 -5.643000 60 V M 2 "VAL " " N " 7 0 1 1 48.1 <> 848 60 + 849 3 -58.728000 48.664000 -4.900000 60 V M 2 "VAL " " CA " 6 0 1 1 46.58 <> 849 60 + 850 2 -59.324000 48.379000 -3.523000 60 V M 2 "VAL " " C " 6 0 1 1 47.68 <> 850 60 + 851 15 -58.876000 48.952000 -2.529000 60 V M 2 "VAL " " O " 8 0 1 1 48.19 <> 851 60 + 852 3 -59.618000 49.663000 -5.674000 60 V M 2 "VAL " " CB " 6 0 1 1 46.18 <> 852 60 + 853 3 -59.779000 50.961000 -4.899000 60 V M 2 "VAL " " CG1" 6 0 1 1 40.12 <> 853 60 + 854 3 -59.029000 49.940000 -7.045000 60 V M 2 "VAL " " CG2" 6 0 1 1 43.67 <> 854 60 + 855 43 -59.134000 47.266000 -6.444000 60 V M 2 "VAL " " H " 1 0 1 1 48.1 <> 855 60 + 856 41 -57.750000 49.124000 -4.756000 60 V M 2 "VAL " " HA " 1 0 1 1 46.58 <> 856 60 + 857 41 -60.603000 49.216000 -5.806000 60 V M 2 "VAL " " HB " 1 0 1 1 46.18 <> 857 60 + 858 41 -60.409000 51.647000 -5.465000 60 V M 2 "VAL " "HG11" 1 0 1 1 40.12 <> 858 60 + 859 41 -60.243000 50.754000 -3.935000 60 V M 2 "VAL " "HG12" 1 0 1 1 40.12 <> 859 60 + 860 41 -58.800000 51.414000 -4.741000 60 V M 2 "VAL " "HG13" 1 0 1 1 40.12 <> 860 60 + 861 41 -59.666000 50.645000 -7.579000 60 V M 2 "VAL " "HG21" 1 0 1 1 43.67 <> 861 60 + 862 41 -58.031000 50.365000 -6.933000 60 V M 2 "VAL " "HG22" 1 0 1 1 43.67 <> 862 60 + 863 41 -58.966000 49.009000 -7.609000 60 V M 2 "VAL " "HG23" 1 0 1 1 43.67 <> 863 60 + 864 25 -60.327000 47.499000 -3.474000 61 Q M 2 "GLN " " N " 7 0 1 1 48.22 <> 864 61 + 865 3 -60.944000 47.083000 -2.209000 61 Q M 2 "GLN " " CA " 6 0 1 1 49.07 <> 865 61 + 866 2 -59.894000 46.490000 -1.276000 61 Q M 2 "GLN " " C " 6 0 1 1 50.09 <> 866 61 + 867 15 -59.777000 46.905000 -0.123000 61 Q M 2 "GLN " " O " 8 0 1 1 50.11 <> 867 61 + 868 3 -62.060000 46.049000 -2.423000 61 Q M 2 "GLN " " CB " 6 0 1 1 48.54 <> 868 61 + 869 3 -62.801000 46.122000 -3.755000 61 Q M 2 "GLN " " CG " 6 0 1 1 53.14 <> 869 61 + 870 2 -63.939000 47.126000 -3.775000 61 Q M 2 "GLN " " CD " 6 0 1 1 144.84 <> 870 61 + 871 15 -63.991000 48.059000 -2.970000 61 Q M 2 "GLN " " OE1" 8 0 1 1 35.27 <> 871 61 + 872 25 -64.866000 46.936000 -4.709000 61 Q M 2 "GLN " " NE2" 7 0 1 1 53.04 <> 872 61 + 873 43 -60.687000 47.095000 -4.327000 61 Q M 2 "GLN " " H " 1 0 1 1 48.22 <> 873 61 + 874 41 -61.375000 47.962000 -1.730000 61 Q M 2 "GLN " " HA " 1 0 1 1 49.07 <> 874 61 + 875 41 -62.779000 46.123000 -1.607000 61 Q M 2 "GLN " " HB3" 1 0 1 1 48.54 <> 875 61 + 876 41 -61.651000 45.047000 -2.294000 61 Q M 2 "GLN " " HB2" 1 0 1 1 48.54 <> 876 61 + 877 41 -63.186000 45.134000 -4.009000 61 Q M 2 "GLN " " HG3" 1 0 1 1 53.14 <> 877 61 + 878 41 -62.094000 46.361000 -4.549000 61 Q M 2 "GLN " " HG2" 1 0 1 1 53.14 <> 878 61 + 879 43 -65.651000 47.568000 -4.778000 61 Q M 2 "GLN " "HE22" 1 0 1 1 53.04 <> 879 61 + 880 43 -64.785000 46.160000 -5.350000 61 Q M 2 "GLN " "HE21" 1 0 1 1 53.04 <> 880 61 + 881 25 -59.137000 45.521000 -1.792000 62 D M 2 "ASP " " N " 7 0 1 1 51.8 <> 881 62 + 882 3 -58.131000 44.794000 -1.010000 62 D M 2 "ASP " " CA " 6 0 1 1 54.28 <> 882 62 + 883 2 -56.962000 45.667000 -0.569000 62 D M 2 "ASP " " C " 6 0 1 1 54.55 <> 883 62 + 884 15 -56.375000 45.433000 0.488000 62 D M 2 "ASP " " O " 8 0 1 1 55.23 <> 884 62 + 885 3 -57.609000 43.582000 -1.787000 62 D M 2 "ASP " " CB " 6 0 1 1 55.11 <> 885 62 + 886 2 -58.649000 42.489000 -1.934000 62 D M 2 "ASP " " CG " 6 0 1 1 57.82 <> 886 62 + 887 15 -59.059000 41.899000 -0.910000 62 D M 2 "ASP " " OD1" 8 0 1 1 101.64 <> 887 62 + 888 18 -59.058000 42.219000 -3.079000 62 D M 2 "ASP " " OD2" 8 -1 1 1 117.24 <> 888 62 + 889 43 -59.244000 45.259000 -2.762000 62 D M 2 "ASP " " H " 1 0 1 1 51.8 <> 889 62 + 890 41 -58.621000 44.421000 -0.110000 62 D M 2 "ASP " " HA " 1 0 1 1 54.28 <> 890 62 + 891 41 -56.730000 43.180000 -1.283000 62 D M 2 "ASP " " HB3" 1 0 1 1 55.11 <> 891 62 + 892 41 -57.276000 43.901000 -2.775000 62 D M 2 "ASP " " HB2" 1 0 1 1 55.11 <> 892 62 + 893 25 -56.631000 46.668000 -1.382000 63 S M 2 "SER " " N " 7 0 1 1 54.27 <> 893 63 + 894 3 -55.616000 47.647000 -1.011000 63 S M 2 "SER " " CA " 6 0 1 1 53.67 <> 894 63 + 895 2 -56.128000 48.516000 0.129000 63 S M 2 "SER " " C " 6 0 1 1 53.02 <> 895 63 + 896 15 -55.394000 48.791000 1.078000 63 S M 2 "SER " " O " 8 0 1 1 52.91 <> 896 63 + 897 3 -55.218000 48.508000 -2.212000 63 S M 2 "SER " " CB " 6 0 1 1 53.92 <> 897 63 + 898 16 -54.591000 47.724000 -3.214000 63 S M 2 "SER " " OG " 8 0 1 1 51.44 <> 898 63 + 899 43 -57.086000 46.762000 -2.279000 63 S M 2 "SER " " H " 1 0 1 1 54.27 <> 899 63 + 900 41 -54.732000 47.111000 -0.664000 63 S M 2 "SER " " HA " 1 0 1 1 53.67 <> 900 63 + 901 41 -54.536000 49.293000 -1.886000 63 S M 2 "SER " " HB3" 1 0 1 1 53.92 <> 901 63 + 902 41 -56.106000 48.985000 -2.627000 63 S M 2 "SER " " HB2" 1 0 1 1 53.92 <> 902 63 + 903 42 -55.260000 47.269000 -3.730000 63 S M 2 "SER " " HG " 1 0 1 1 51.44 <> 903 63 + 904 25 -57.387000 48.942000 0.025000 64 M M 2 "MET " " N " 7 0 1 1 53.05 <> 904 64 + 905 3 -58.022000 49.791000 1.034000 64 M M 2 "MET " " CA " 6 0 1 1 53.07 <> 905 64 + 906 2 -57.994000 49.189000 2.435000 64 M M 2 "MET " " C " 6 0 1 1 54.66 <> 906 64 + 907 15 -57.525000 49.833000 3.373000 64 M M 2 "MET " " O " 8 0 1 1 55.69 <> 907 64 + 908 3 -59.457000 50.141000 0.638000 64 M M 2 "MET " " CB " 6 0 1 1 52.62 <> 908 64 + 909 3 -59.563000 51.285000 -0.350000 64 M M 2 "MET " " CG " 6 0 1 1 49.82 <> 909 64 + 910 49 -61.251000 51.878000 -0.558000 64 M M 2 "MET " " SD " 16 0 1 1 48.73 <> 910 64 + 911 3 -61.989000 50.555000 -1.511000 64 M M 2 "MET " " CE " 6 0 1 1 58.99 <> 911 64 + 912 43 -57.944000 48.680000 -0.775000 64 M M 2 "MET " " H " 1 0 1 1 53.05 <> 912 64 + 913 41 -57.460000 50.724000 1.072000 64 M M 2 "MET " " HA " 1 0 1 1 53.07 <> 913 64 + 914 41 -60.030000 50.382000 1.533000 64 M M 2 "MET " " HB3" 1 0 1 1 52.62 <> 914 64 + 915 41 -59.943000 49.258000 0.222000 64 M M 2 "MET " " HB2" 1 0 1 1 52.62 <> 915 64 + 916 41 -59.169000 50.967000 -1.315000 64 M M 2 "MET " " HG3" 1 0 1 1 49.82 <> 916 64 + 917 41 -58.928000 52.108000 -0.021000 64 M M 2 "MET " " HG2" 1 0 1 1 49.82 <> 917 64 + 918 41 -63.034000 50.790000 -1.712000 64 M M 2 "MET " " HE1" 1 0 1 1 58.99 <> 918 64 + 919 41 -61.454000 50.444000 -2.454000 64 M M 2 "MET " " HE2" 1 0 1 1 58.99 <> 919 64 + 920 41 -61.928000 49.624000 -0.948000 64 M M 2 "MET " " HE3" 1 0 1 1 58.99 <> 920 64 + 921 25 -58.489000 47.961000 2.582000 65 D M 2 "ASP " " N " 7 0 1 1 55.79 <> 921 65 + 922 3 -58.508000 47.320000 3.902000 65 D M 2 "ASP " " CA " 6 0 1 1 57.41 <> 922 65 + 923 2 -57.166000 46.724000 4.347000 65 D M 2 "ASP " " C " 6 0 1 1 57.92 <> 923 65 + 924 15 -56.992000 46.423000 5.531000 65 D M 2 "ASP " " O " 8 0 1 1 59.11 <> 924 65 + 925 3 -59.675000 46.325000 4.076000 65 D M 2 "ASP " " CB " 6 0 1 1 57.7 <> 925 65 + 926 2 -60.129000 45.702000 2.773000 65 D M 2 "ASP " " CG " 6 0 1 1 59.17 <> 926 65 + 927 15 -59.334000 44.967000 2.151000 65 D M 2 "ASP " " OD1" 8 0 1 1 92.11 <> 927 65 + 928 18 -61.286000 45.951000 2.371000 65 D M 2 "ASP " " OD2" 8 -1 1 1 70.57 <> 928 65 + 929 43 -58.855000 47.465000 1.782000 65 D M 2 "ASP " " H " 1 0 1 1 55.79 <> 929 65 + 930 41 -58.711000 48.125000 4.608000 65 D M 2 "ASP " " HA " 1 0 1 1 57.41 <> 930 65 + 931 41 -60.517000 46.833000 4.547000 65 D M 2 "ASP " " HB3" 1 0 1 1 57.7 <> 931 65 + 932 41 -59.379000 45.538000 4.770000 65 D M 2 "ASP " " HB2" 1 0 1 1 57.7 <> 932 65 + 933 25 -56.225000 46.552000 3.418000 66 H M 2 "HIS " " N " 7 0 1 1 57.65 <> 933 66 + 934 3 -54.848000 46.247000 3.813000 66 H M 2 "HIS " " CA " 6 0 1 1 57.37 <> 934 66 + 935 2 -54.267000 47.476000 4.505000 66 H M 2 "HIS " " C " 6 0 1 1 57.91 <> 935 66 + 936 15 -53.611000 47.366000 5.546000 66 H M 2 "HIS " " O " 8 0 1 1 58.57 <> 936 66 + 937 3 -53.964000 45.844000 2.627000 66 H M 2 "HIS " " CB " 6 0 1 1 56.69 <> 937 66 + 938 2 -52.511000 45.723000 2.980000 66 H M 2 "HIS " " CG " 6 0 1 1 56.68 <> 938 66 + 939 25 -51.631000 46.782000 2.891000 66 H M 2 "HIS " " ND1" 7 0 1 1 64.84 <> 939 66 + 940 2 -51.786000 44.670000 3.424000 66 H M 2 "HIS " " CD2" 6 0 1 1 64.2 <> 940 66 + 941 2 -50.427000 46.385000 3.264000 66 H M 2 "HIS " " CE1" 6 0 1 1 56.01 <> 941 66 + 942 25 -50.494000 45.108000 3.593000 66 H M 2 "HIS " " NE2" 7 0 1 1 66.08 <> 942 66 + 943 43 -56.461000 46.632000 2.439000 66 H M 2 "HIS " " H " 1 0 1 1 57.65 <> 943 66 + 944 41 -54.867000 45.424000 4.527000 66 H M 2 "HIS " " HA " 1 0 1 1 57.37 <> 944 66 + 945 41 -54.082000 46.572000 1.824000 66 H M 2 "HIS " " HB3" 1 0 1 1 56.69 <> 945 66 + 946 41 -54.317000 44.897000 2.218000 66 H M 2 "HIS " " HB2" 1 0 1 1 56.69 <> 946 66 + 947 43 -51.957000 47.685000 2.577000 66 H M 2 "HIS " " HD1" 1 0 1 1 64.84 <> 947 66 + 948 41 -52.262000 43.712000 3.576000 66 H M 2 "HIS " " HD2" 1 0 1 1 64.2 <> 948 66 + 949 41 -49.603000 47.083000 3.258000 66 H M 2 "HIS " " HE1" 1 0 1 1 56.01 <> 949 66 + 950 25 -54.517000 48.642000 3.910000 67 L M 2 "LEU " " N " 7 0 1 1 57.6 <> 950 67 + 951 3 -54.058000 49.921000 4.445000 67 L M 2 "LEU " " CA " 6 0 1 1 57.03 <> 951 67 + 952 2 -54.656000 50.238000 5.815000 67 L M 2 "LEU " " C " 6 0 1 1 57.15 <> 952 67 + 953 15 -53.992000 50.845000 6.658000 67 L M 2 "LEU " " O " 8 0 1 1 56.92 <> 953 67 + 954 3 -54.364000 51.051000 3.458000 67 L M 2 "LEU " " CB " 6 0 1 1 56.62 <> 954 67 + 955 3 -53.433000 51.173000 2.251000 67 L M 2 "LEU " " CG " 6 0 1 1 51.96 <> 955 67 + 956 3 -54.071000 52.026000 1.170000 67 L M 2 "LEU " " CD1" 6 0 1 1 79.88 <> 956 67 + 957 3 -52.077000 51.734000 2.659000 67 L M 2 "LEU " " CD2" 6 0 1 1 19.82 <> 957 67 + 958 43 -55.046000 48.667000 3.050000 67 L M 2 "LEU " " H " 1 0 1 1 57.6 <> 958 67 + 959 41 -52.976000 49.864000 4.560000 67 L M 2 "LEU " " HA " 1 0 1 1 57.03 <> 959 67 + 960 41 -54.384000 52.000000 3.994000 67 L M 2 "LEU " " HB3" 1 0 1 1 56.62 <> 960 67 + 961 41 -55.392000 50.955000 3.110000 67 L M 2 "LEU " " HB2" 1 0 1 1 56.62 <> 961 67 + 962 41 -53.276000 50.174000 1.844000 67 L M 2 "LEU " " HG " 1 0 1 1 51.96 <> 962 67 + 963 41 -53.394000 52.101000 0.319000 67 L M 2 "LEU " "HD11" 1 0 1 1 79.88 <> 963 67 + 964 41 -55.007000 51.568000 0.850000 67 L M 2 "LEU " "HD12" 1 0 1 1 79.88 <> 964 67 + 965 41 -54.271000 53.022000 1.564000 67 L M 2 "LEU " "HD13" 1 0 1 1 79.88 <> 965 67 + 966 41 -51.436000 51.810000 1.781000 67 L M 2 "LEU " "HD21" 1 0 1 1 19.82 <> 966 67 + 967 41 -52.210000 52.723000 3.098000 67 L M 2 "LEU " "HD22" 1 0 1 1 19.82 <> 967 67 + 968 41 -51.614000 51.071000 3.390000 67 L M 2 "LEU " "HD23" 1 0 1 1 19.82 <> 968 67 + 969 25 -55.905000 49.824000 6.025000 68 D M 2 "ASP " " N " 7 0 1 1 57.15 <> 969 68 + 970 3 -56.591000 50.003000 7.304000 68 D M 2 "ASP " " CA " 6 0 1 1 57.32 <> 970 68 + 971 2 -55.897000 49.256000 8.447000 68 D M 2 "ASP " " C " 6 0 1 1 58.05 <> 971 68 + 972 15 -55.570000 49.858000 9.474000 68 D M 2 "ASP " " O " 8 0 1 1 58.51 <> 972 68 + 973 3 -58.058000 49.566000 7.195000 68 D M 2 "ASP " " CB " 6 0 1 1 56.73 <> 973 68 + 974 2 -58.874000 50.460000 6.274000 68 D M 2 "ASP " " CG " 6 0 1 1 56 <> 974 68 + 975 15 -58.578000 51.672000 6.182000 68 D M 2 "ASP " " OD1" 8 0 1 1 45.76 <> 975 68 + 976 18 -59.819000 49.946000 5.638000 68 D M 2 "ASP " " OD2" 8 -1 1 1 48.94 <> 976 68 + 977 43 -56.416000 49.366000 5.284000 68 D M 2 "ASP " " H " 1 0 1 1 57.15 <> 977 68 + 978 41 -56.577000 51.066000 7.544000 68 D M 2 "ASP " " HA " 1 0 1 1 57.32 <> 978 68 + 979 41 -58.509000 49.561000 8.187000 68 D M 2 "ASP " " HB3" 1 0 1 1 56.73 <> 979 68 + 980 41 -58.104000 48.538000 6.836000 68 D M 2 "ASP " " HB2" 1 0 1 1 56.73 <> 980 68 + 981 25 -55.677000 47.953000 8.259000 69 K M 2 "LYS " " N " 7 0 0 1 57.86 <> 981 69 + 982 3 -55.074000 47.083000 9.277000 69 K M 2 "LYS " " CA " 6 0 0 1 57.44 <> 982 69 + 983 2 -53.713000 47.574000 9.775000 69 K M 2 "LYS " " C " 6 0 0 1 56.95 <> 983 69 + 984 15 -53.003000 48.298000 9.076000 69 K M 2 "LYS " " O " 8 0 0 1 56.62 <> 984 69 + 985 3 -54.963000 45.653000 8.756000 69 K M 2 "LYS " " CB " 6 0 0 1 <> <> 985 69 + 986 3 -54.478000 44.658000 9.814000 69 K M 2 "LYS " " CG " 6 0 0 1 <> <> 986 69 + 987 3 -54.494000 43.192000 9.363000 69 K M 2 "LYS " " CD " 6 0 0 1 <> <> 987 69 + 988 3 -53.403000 42.805000 8.356000 69 K M 2 "LYS " " CE " 6 0 0 1 <> <> 988 69 + 989 32 -52.056000 42.766000 8.952000 69 K M 2 "LYS " " NZ " 7 1 0 1 <> <> 989 69 + 990 43 -55.929000 47.520000 7.382000 69 K M 2 "LYS " " H " 1 0 0 1 57.86 <> 990 69 + 991 41 -55.748000 47.067000 10.133000 69 K M 2 "LYS " " HA " 1 0 0 1 57.44 <> 991 69 + 992 41 -53.378000 47.275000 10.757000 69 K M 2 "LYS " " HXT" 1 0 0 1 56.95 <> 992 69 + 993 41 -55.940000 45.315000 8.411000 69 K M 2 "LYS " " HB2" 1 0 0 1 <> <> 993 69 + 994 41 -54.256000 45.622000 7.927000 69 K M 2 "LYS " " HB3" 1 0 0 1 <> <> 994 69 + 995 41 -53.450000 44.893000 10.090000 69 K M 2 "LYS " " HG2" 1 0 0 1 <> <> 995 69 + 996 41 -55.115000 44.725000 10.696000 69 K M 2 "LYS " " HG3" 1 0 0 1 <> <> 996 69 + 997 41 -54.361000 42.543000 10.228000 69 K M 2 "LYS " " HD2" 1 0 0 1 <> <> 997 69 + 998 41 -55.449000 42.969000 8.886000 69 K M 2 "LYS " " HD3" 1 0 0 1 <> <> 998 69 + 999 41 -53.614000 41.814000 7.953000 69 K M 2 "LYS " " HE2" 1 0 0 1 <> <> 999 69 + 1000 41 -53.384000 43.530000 7.543000 69 K M 2 "LYS " " HE3" 1 0 0 1 <> <> 1000 69 + 1001 44 -51.760000 43.706000 9.176000 69 K M 2 "LYS " " HZ1" 1 0 0 1 <> <> 1001 69 + 1002 44 -52.076000 42.210000 9.794000 69 K M 2 "LYS " " HZ2" 1 0 0 1 <> <> 1002 69 + 1003 44 -51.408000 42.358000 8.294000 69 K M 2 "LYS " " HZ3" 1 0 0 1 <> <> 1003 69 + ::: + } + m_bond[1013] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 8 1 + 3 1 9 1 + 4 2 3 1 + 5 2 5 1 + 6 2 10 1 + 7 3 4 2 + 8 3 18 1 + 9 5 6 1 + 10 5 7 1 + 11 5 11 1 + 12 6 12 1 + 13 6 13 1 + 14 6 14 1 + 15 7 15 1 + 16 7 16 1 + 17 7 17 1 + 18 18 19 1 + 19 18 25 1 + 20 19 20 1 + 21 19 22 1 + 22 19 26 1 + 23 20 21 2 + 24 20 32 1 + 25 22 23 1 + 26 22 24 1 + 27 22 27 1 + 28 23 28 1 + 29 24 29 1 + 30 24 30 1 + 31 24 31 1 + 32 32 33 1 + 33 32 38 1 + 34 33 34 1 + 35 33 36 1 + 36 33 39 1 + 37 34 35 2 + 38 34 42 1 + 39 36 37 1 + 40 36 40 1 + 41 36 41 1 + 42 42 43 1 + 43 42 48 1 + 44 43 44 1 + 45 43 46 1 + 46 43 49 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1 + 995 983 984 2 + 996 983 992 1 + 997 985 986 1 + 998 985 993 1 + 999 985 994 1 + 1000 986 987 1 + 1001 986 995 1 + 1002 986 996 1 + 1003 987 988 1 + 1004 987 997 1 + 1005 987 998 1 + 1006 988 989 1 + 1007 988 999 1 + 1008 988 1000 1 + 1009 989 1001 1 + 1010 989 1002 1 + 1011 989 1003 1 + 1012 37 459 1 + 1013 47 722 1 + ::: + } + m_PDB_SEQRES[1] { + s_pdb_chain_id + s_pdb_SEQRES + ::: + 1 M "GLN PRO ASP ALA ILE ASN ALA ALA VAL THR CYS CYS TYR ASN PHE THR ASN ARG LYS ILE SER VAL GLN ARG LEU ALA SER TYR ARG ARG ILE THR SER SER LYS CYS PRO LYS GLU ALA VAL ILE PHE LYS THR ILE VAL ALA LYS GLU ILE CYS ALA ASP PRO LYS GLN LYS TRP VAL GLN ASP SER MET ASP HIS LEU ASP LYS GLN THR GLN THR PRO LYS THR " + ::: + } +} + diff --git a/test/PDB/BondsRestoring/4dn4_ag_b.pdb b/test/PDB/BondsRestoring/4dn4_ag_b.pdb new file mode 100644 index 0000000..00f1527 --- /dev/null +++ b/test/PDB/BondsRestoring/4dn4_ag_b.pdb @@ -0,0 +1,1011 @@ +SEQRES 1 M 76 GLN PRO ASP ALA ILE ASN ALA ALA VAL THR CYS CYS TYR +SEQRES 2 M 76 ASN PHE THR ASN ARG LYS ILE SER VAL GLN ARG LEU ALA +SEQRES 3 M 76 SER TYR ARG ARG ILE THR SER SER LYS CYS PRO LYS GLU +SEQRES 4 M 76 ALA VAL ILE PHE LYS THR ILE VAL ALA LYS GLU ILE CYS +SEQRES 5 M 76 ALA ASP PRO LYS GLN LYS TRP VAL GLN ASP SER MET ASP +SEQRES 6 M 76 HIS LEU ASP LYS GLN THR GLN THR PRO LYS THR +ATOM 1 N VAL M 9 -54.962 66.935 -5.075 1.00 56.66 N +ATOM 2 CA VAL M 9 -55.777 66.490 -6.246 1.00 56.18 C +ATOM 3 C VAL M 9 -57.265 66.639 -5.931 1.00 54.54 C +ATOM 4 O VAL M 9 -57.743 66.164 -4.899 1.00 54.46 O +ATOM 5 CB VAL M 9 -55.417 65.039 -6.679 1.00 57.10 C +ATOM 6 CG1 VAL M 9 -56.482 64.442 -7.606 1.00 57.79 C +ATOM 7 CG2 VAL M 9 -54.040 65.006 -7.344 1.00 59.44 C +ATOM 8 H1 VAL M 9 -53.980 66.834 -5.290 1.00 56.66 H +ATOM 9 H2 VAL M 9 -55.164 67.904 -4.872 1.00 56.66 H +ATOM 10 HA VAL M 9 -55.547 67.152 -7.081 1.00 56.18 H +ATOM 11 HB VAL M 9 -55.371 64.423 -5.781 1.00 57.10 H +ATOM 12 HG11 VAL M 9 -56.194 63.429 -7.886 1.00 57.79 H +ATOM 13 HG12 VAL M 9 -57.441 64.417 -7.089 1.00 57.79 H +ATOM 14 HG13 VAL M 9 -56.569 65.055 -8.503 1.00 57.79 H +ATOM 15 HG21 VAL M 9 -53.804 63.984 -7.641 1.00 59.44 H +ATOM 16 HG22 VAL M 9 -54.046 65.647 -8.225 1.00 59.44 H +ATOM 17 HG23 VAL M 9 -53.288 65.363 -6.641 1.00 59.44 H +ATOM 18 N THR M 10 -57.988 67.301 -6.831 1.00 53.12 N +ATOM 19 CA THR M 10 -59.380 67.674 -6.587 1.00 51.54 C +ATOM 20 C THR M 10 -60.370 66.553 -6.904 1.00 50.45 C +ATOM 21 O THR M 10 -60.808 65.840 -6.005 1.00 49.69 O +ATOM 22 CB THR M 10 -59.754 68.981 -7.325 1.00 50.33 C +ATOM 23 OG1 THR M 10 -58.859 70.021 -6.917 1.00 53.90 O +ATOM 24 CG2 THR M 10 -61.184 69.408 -6.998 1.00 57.55 C +ATOM 25 H THR M 10 -57.577 67.562 -7.716 1.00 53.12 H +ATOM 26 HA THR M 10 -59.468 67.879 -5.520 1.00 51.54 H +ATOM 27 HB THR M 10 -59.661 68.827 -8.400 1.00 50.33 H +ATOM 28 HG1 THR M 10 -59.086 70.836 -7.372 1.00 53.90 H +ATOM 29 HG21 THR M 10 -61.419 70.329 -7.531 1.00 57.55 H +ATOM 30 HG22 THR M 10 -61.877 68.624 -7.305 1.00 57.55 H +ATOM 31 HG23 THR M 10 -61.277 69.575 -5.925 1.00 57.55 H +ATOM 32 N CYS M 11 -60.714 66.407 -8.180 1.00 49.65 N +ATOM 33 CA CYS M 11 -61.690 65.422 -8.620 1.00 47.61 C +ATOM 34 C CYS M 11 -61.025 64.386 -9.516 1.00 46.85 C +ATOM 35 O CYS M 11 -59.889 64.579 -9.954 1.00 46.37 O +ATOM 36 CB CYS M 11 -62.837 66.119 -9.356 1.00 47.15 C +ATOM 37 SG CYS M 11 -64.111 66.806 -8.267 1.00 51.90 S +ATOM 38 H CYS M 11 -60.293 66.993 -8.887 1.00 49.65 H +ATOM 39 HA CYS M 11 -62.095 64.916 -7.743 1.00 47.61 H +ATOM 40 HB3 CYS M 11 -63.297 65.419 -10.053 1.00 47.15 H +ATOM 41 HB2 CYS M 11 -62.433 66.912 -9.985 1.00 47.15 H +ATOM 42 N CYS M 12 -61.730 63.292 -9.787 1.00 47.05 N +ATOM 43 CA CYS M 12 -61.223 62.258 -10.687 1.00 48.08 C +ATOM 44 C CYS M 12 -62.050 62.161 -11.968 1.00 48.75 C +ATOM 45 O CYS M 12 -63.282 62.079 -11.927 1.00 50.69 O +ATOM 46 CB CYS M 12 -61.153 60.904 -9.981 1.00 47.99 C +ATOM 47 SG CYS M 12 -59.984 60.849 -8.597 1.00 56.11 S +ATOM 48 H CYS M 12 -62.639 63.160 -9.367 1.00 47.05 H +ATOM 49 HA CYS M 12 -60.208 62.536 -10.970 1.00 48.08 H +ATOM 50 HB3 CYS M 12 -60.892 60.132 -10.705 1.00 47.99 H +ATOM 51 HB2 CYS M 12 -62.146 60.630 -9.626 1.00 47.99 H +ATOM 52 N TYR M 13 -61.358 62.170 -13.103 1.00 48.20 N +ATOM 53 CA TYR M 13 -62.008 62.162 -14.409 1.00 47.80 C +ATOM 54 C TYR M 13 -61.679 60.885 -15.180 1.00 47.74 C +ATOM 55 O TYR M 13 -62.518 60.368 -15.919 1.00 48.43 O +ATOM 56 CB TYR M 13 -61.619 63.415 -15.194 1.00 47.91 C +ATOM 57 CG TYR M 13 -61.683 64.678 -14.358 1.00 49.02 C +ATOM 58 CD1 TYR M 13 -60.517 65.310 -13.922 1.00 76.76 C +ATOM 59 CD2 TYR M 13 -62.911 65.241 -14.003 1.00 56.38 C +ATOM 60 CE1 TYR M 13 -60.570 66.471 -13.152 1.00 28.47 C +ATOM 61 CE2 TYR M 13 -62.976 66.402 -13.233 1.00 42.00 C +ATOM 62 CZ TYR M 13 -61.802 67.010 -12.813 1.00 90.24 C +ATOM 63 OH TYR M 13 -61.860 68.156 -12.054 1.00 56.76 O +ATOM 64 H TYR M 13 -60.348 62.183 -13.079 1.00 48.20 H +ATOM 65 HA TYR M 13 -63.086 62.188 -14.248 1.00 47.80 H +ATOM 66 HB3 TYR M 13 -62.275 63.519 -16.058 1.00 47.91 H +ATOM 67 HB2 TYR M 13 -60.611 63.295 -15.592 1.00 47.91 H +ATOM 68 HD1 TYR M 13 -59.552 64.900 -14.180 1.00 76.76 H +ATOM 69 HD2 TYR M 13 -63.831 64.777 -14.325 1.00 56.38 H +ATOM 70 HE1 TYR M 13 -59.656 66.944 -12.824 1.00 28.47 H +ATOM 71 HE2 TYR M 13 -63.935 66.821 -12.968 1.00 42.00 H +ATOM 72 HH TYR M 13 -62.749 68.516 -12.085 1.00 56.76 H +ATOM 73 N ASN M 14 -60.458 60.389 -15.001 1.00 47.51 N +ATOM 74 CA ASN M 14 -60.060 59.074 -15.493 1.00 48.02 C +ATOM 75 C ASN M 14 -59.475 58.235 -14.371 1.00 48.03 C +ATOM 76 O ASN M 14 -58.746 58.749 -13.522 1.00 48.78 O +ATOM 77 CB ASN M 14 -59.032 59.193 -16.618 1.00 48.48 C +ATOM 78 CG ASN M 14 -59.637 59.693 -17.913 1.00 55.21 C +ATOM 79 OD1 ASN M 14 -59.766 58.799 -18.894 1.00 49.65 O +ATOM 80 ND2 ASN M 14 -59.985 60.867 -18.035 1.00 39.88 N +ATOM 81 H ASN M 14 -59.761 60.928 -14.507 1.00 47.51 H +ATOM 82 HA ASN M 14 -60.943 58.567 -15.882 1.00 48.02 H +ATOM 83 HB3 ASN M 14 -58.566 58.222 -16.787 1.00 48.48 H +ATOM 84 HB2 ASN M 14 -58.232 59.866 -16.308 1.00 48.48 H +ATOM 85 HD22 ASN M 14 -60.387 61.187 -18.905 1.00 39.88 H +ATOM 86 HD21 ASN M 14 -59.869 61.511 -17.266 1.00 39.88 H +ATOM 87 N PHE M 15 -59.795 56.945 -14.370 1.00 48.30 N +ATOM 88 CA PHE M 15 -59.224 56.021 -13.396 1.00 48.90 C +ATOM 89 C PHE M 15 -57.920 55.427 -13.905 1.00 49.40 C +ATOM 90 O PHE M 15 -57.719 55.300 -15.113 1.00 50.62 O +ATOM 91 CB PHE M 15 -60.209 54.896 -13.058 1.00 47.85 C +ATOM 92 CG PHE M 15 -61.429 55.356 -12.313 1.00 51.12 C +ATOM 93 CD1 PHE M 15 -62.700 54.985 -12.741 1.00114.20 C +ATOM 94 CD2 PHE M 15 -61.312 56.160 -11.182 1.00 92.34 C +ATOM 95 CE1 PHE M 15 -63.837 55.408 -12.054 1.00113.72 C +ATOM 96 CE2 PHE M 15 -62.441 56.587 -10.492 1.00 68.14 C +ATOM 97 CZ PHE M 15 -63.705 56.211 -10.927 1.00 81.63 C +ATOM 98 H PHE M 15 -60.446 56.586 -15.053 1.00 48.30 H +ATOM 99 HA PHE M 15 -59.013 56.576 -12.482 1.00 48.90 H +ATOM 100 HB3 PHE M 15 -59.697 54.130 -12.475 1.00 47.85 H +ATOM 101 HB2 PHE M 15 -60.514 54.395 -13.977 1.00 47.85 H +ATOM 102 HD1 PHE M 15 -62.815 54.362 -13.616 1.00114.20 H +ATOM 103 HD2 PHE M 15 -60.336 56.459 -10.831 1.00 92.34 H +ATOM 104 HE1 PHE M 15 -64.817 55.112 -12.398 1.00113.72 H +ATOM 105 HE2 PHE M 15 -62.335 57.211 -9.617 1.00 68.14 H +ATOM 106 HZ PHE M 15 -64.584 56.540 -10.393 1.00 81.63 H +ATOM 107 N THR M 16 -57.038 55.066 -12.977 1.00 50.01 N +ATOM 108 CA THR M 16 -55.871 54.259 -13.303 1.00 51.52 C +ATOM 109 C THR M 16 -56.365 52.896 -13.774 1.00 52.54 C +ATOM 110 O THR M 16 -57.301 52.335 -13.199 1.00 53.22 O +ATOM 111 CB THR M 16 -54.913 54.094 -12.091 1.00 51.63 C +ATOM 112 OG1 THR M 16 -53.673 53.518 -12.520 1.00 52.23 O +ATOM 113 CG2 THR M 16 -55.524 53.206 -10.999 1.00 54.97 C +ATOM 114 H THR M 16 -57.169 55.352 -12.017 1.00 50.01 H +ATOM 115 HA THR M 16 -55.328 54.738 -14.118 1.00 51.52 H +ATOM 116 HB THR M 16 -54.713 55.079 -11.668 1.00 51.63 H +ATOM 117 HG1 THR M 16 -53.044 54.217 -12.711 1.00 52.23 H +ATOM 118 HG21 THR M 16 -54.823 53.116 -10.169 1.00 54.97 H +ATOM 119 HG22 THR M 16 -56.452 53.654 -10.643 1.00 54.97 H +ATOM 120 HG23 THR M 16 -55.732 52.217 -11.408 1.00 54.97 H +ATOM 121 N ASN M 17 -55.741 52.366 -14.818 1.00 53.89 N +ATOM 122 CA ASN M 17 -56.112 51.047 -15.323 1.00 54.67 C +ATOM 123 C ASN M 17 -55.037 50.001 -15.048 1.00 53.50 C +ATOM 124 O ASN M 17 -55.024 48.933 -15.666 1.00 55.50 O +ATOM 125 CB ASN M 17 -56.463 51.111 -16.817 1.00 55.28 C +ATOM 126 CG ASN M 17 -57.854 51.682 -17.070 1.00 60.47 C +ATOM 127 OD1 ASN M 17 -58.737 51.614 -16.211 1.00 84.27 O +ATOM 128 ND2 ASN M 17 -58.052 52.250 -18.258 1.00 50.62 N +ATOM 129 H ASN M 17 -54.998 52.876 -15.275 1.00 53.89 H +ATOM 130 HA ASN M 17 -57.011 50.736 -14.791 1.00 54.67 H +ATOM 131 HB3 ASN M 17 -56.398 50.112 -17.248 1.00 55.28 H +ATOM 132 HB2 ASN M 17 -55.722 51.718 -17.337 1.00 55.28 H +ATOM 133 HD22 ASN M 17 -58.953 52.646 -18.484 1.00 50.62 H +ATOM 134 HD21 ASN M 17 -57.301 52.285 -18.933 1.00 50.62 H +ATOM 135 N ARG M 18 -54.141 50.318 -14.117 1.00 50.52 N +ATOM 136 CA ARG M 18 -53.028 49.440 -13.786 1.00 48.56 C +ATOM 137 C ARG M 18 -52.910 49.254 -12.279 1.00 47.09 C +ATOM 138 O ARG M 18 -52.719 50.221 -11.538 1.00 46.40 O +ATOM 139 CB ARG M 18 -51.726 49.999 -14.367 1.00 49.11 C +ATOM 140 CG ARG M 18 -50.542 49.057 -14.274 1.00 47.33 C +ATOM 141 CD ARG M 18 -49.301 49.688 -14.872 1.00 35.80 C +ATOM 142 NE ARG M 18 -48.103 48.922 -14.537 1.00 50.73 N +ATOM 143 CZ ARG M 18 -46.855 49.311 -14.788 1.00 16.96 C +ATOM 144 NH1 ARG M 18 -46.611 50.471 -15.385 1.00 36.06 N +ATOM 145 NH2 ARG M 18 -45.845 48.530 -14.436 1.00 31.86 N +ATOM 146 H ARG M 18 -54.221 51.191 -13.615 1.00 50.52 H +ATOM 147 HA ARG M 18 -53.214 48.466 -14.238 1.00 48.56 H +ATOM 148 HB3 ARG M 18 -51.481 50.937 -13.868 1.00 49.11 H +ATOM 149 HB2 ARG M 18 -51.885 50.277 -15.409 1.00 49.11 H +ATOM 150 HG3 ARG M 18 -50.771 48.133 -14.805 1.00 47.33 H +ATOM 151 HG2 ARG M 18 -50.356 48.810 -13.229 1.00 47.33 H +ATOM 152 HD3 ARG M 18 -49.196 50.707 -14.499 1.00 35.80 H +ATOM 153 HD2 ARG M 18 -49.407 49.741 -15.956 1.00 35.80 H +ATOM 154 HE ARG M 18 -48.274 48.037 -14.082 1.00 50.73 H +ATOM 155 HH12 ARG M 18 -45.659 50.754 -15.569 1.00 36.06 H +ATOM 156 HH11 ARG M 18 -47.377 51.071 -15.655 1.00 36.06 H +ATOM 157 HH22 ARG M 18 -44.895 48.818 -14.623 1.00 31.86 H +ATOM 158 HH21 ARG M 18 -46.025 47.647 -13.981 1.00 31.86 H +ATOM 159 N LYS M 19 -53.028 48.003 -11.840 1.00 46.27 N +ATOM 160 CA LYS M 19 -52.931 47.650 -10.426 1.00 45.96 C +ATOM 161 C LYS M 19 -51.572 48.043 -9.835 1.00 45.28 C +ATOM 162 O LYS M 19 -50.522 47.749 -10.418 1.00 45.45 O +ATOM 163 CB LYS M 19 -53.184 46.150 -10.230 1.00 45.40 C +ATOM 164 CG LYS M 19 -53.143 45.696 -8.774 1.00 52.78 C +ATOM 165 CD LYS M 19 -52.911 44.201 -8.637 1.00116.21 C +ATOM 166 CE LYS M 19 -52.790 43.809 -7.171 1.00 85.01 C +ATOM 167 NZ LYS M 19 -52.192 42.457 -6.998 1.00 46.96 N +ATOM 168 H LYS M 19 -53.192 47.251 -12.495 1.00 46.27 H +ATOM 169 HA LYS M 19 -53.705 48.197 -9.887 1.00 45.96 H +ATOM 170 HB3 LYS M 19 -52.454 45.582 -10.806 1.00 45.40 H +ATOM 171 HB2 LYS M 19 -54.149 45.887 -10.664 1.00 45.40 H +ATOM 172 HG3 LYS M 19 -54.079 45.964 -8.285 1.00 52.78 H +ATOM 173 HG2 LYS M 19 -52.354 46.235 -8.249 1.00 52.78 H +ATOM 174 HD3 LYS M 19 -51.997 43.926 -9.163 1.00116.21 H +ATOM 175 HD2 LYS M 19 -53.743 43.662 -9.089 1.00116.21 H +ATOM 176 HE3 LYS M 19 -53.776 43.831 -6.707 1.00 85.01 H +ATOM 177 HE2 LYS M 19 -52.179 44.545 -6.648 1.00 85.01 H +ATOM 178 HZ1 LYS M 19 -51.311 42.413 -7.490 1.00 46.96 H +ATOM 179 HZ2 LYS M 19 -52.038 42.280 -6.016 1.00 46.96 H +ATOM 180 HZ3 LYS M 19 -52.821 41.760 -7.371 1.00 46.96 H +ATOM 181 N ILE M 20 -51.615 48.707 -8.679 1.00 43.69 N +ATOM 182 CA ILE M 20 -50.422 49.082 -7.919 1.00 42.07 C +ATOM 183 C ILE M 20 -50.239 48.120 -6.742 1.00 41.76 C +ATOM 184 O ILE M 20 -51.215 47.695 -6.120 1.00 42.58 O +ATOM 185 CB ILE M 20 -50.522 50.532 -7.372 1.00 41.16 C +ATOM 186 CG1 ILE M 20 -51.039 51.494 -8.445 1.00 42.71 C +ATOM 187 CG2 ILE M 20 -49.170 51.015 -6.845 1.00 45.76 C +ATOM 188 CD1 ILE M 20 -51.580 52.809 -7.898 1.00 20.08 C +ATOM 189 H ILE M 20 -52.505 48.978 -8.285 1.00 43.69 H +ATOM 190 HA ILE M 20 -49.552 49.011 -8.571 1.00 42.07 H +ATOM 191 HB ILE M 20 -51.230 50.535 -6.543 1.00 41.16 H +ATOM 192 HG13 ILE M 20 -51.815 51.000 -9.030 1.00 42.71 H +ATOM 193 HG12 ILE M 20 -50.242 51.701 -9.159 1.00 42.71 H +ATOM 194 HG21 ILE M 20 -49.269 52.033 -6.468 1.00 45.76 H +ATOM 195 HG22 ILE M 20 -48.839 50.360 -6.039 1.00 45.76 H +ATOM 196 HG23 ILE M 20 -48.437 50.996 -7.652 1.00 45.76 H +ATOM 197 HD11 ILE M 20 -51.925 53.432 -8.723 1.00 20.08 H +ATOM 198 HD12 ILE M 20 -52.412 52.608 -7.223 1.00 20.08 H +ATOM 199 HD13 ILE M 20 -50.791 53.330 -7.356 1.00 20.08 H +ATOM 200 N SER M 21 -48.987 47.783 -6.442 1.00 41.68 N +ATOM 201 CA SER M 21 -48.648 47.024 -5.241 1.00 42.93 C +ATOM 202 C SER M 21 -48.910 47.860 -3.988 1.00 44.27 C +ATOM 203 O SER M 21 -48.605 49.057 -3.959 1.00 44.75 O +ATOM 204 CB SER M 21 -47.178 46.614 -5.273 1.00 42.89 C +ATOM 205 OG SER M 21 -46.808 45.972 -4.065 1.00 44.34 O +ATOM 206 H SER M 21 -48.231 48.053 -7.055 1.00 41.68 H +ATOM 207 HA SER M 21 -49.265 46.126 -5.203 1.00 42.93 H +ATOM 208 HB3 SER M 21 -46.558 47.498 -5.419 1.00 42.89 H +ATOM 209 HB2 SER M 21 -47.008 45.937 -6.110 1.00 42.89 H +ATOM 210 HG SER M 21 -47.064 45.047 -4.102 1.00 44.34 H +ATOM 211 N VAL M 22 -49.472 47.226 -2.958 1.00 44.55 N +ATOM 212 CA VAL M 22 -49.753 47.907 -1.686 1.00 44.58 C +ATOM 213 C VAL M 22 -48.476 48.449 -1.036 1.00 44.13 C +ATOM 214 O VAL M 22 -48.528 49.405 -0.260 1.00 45.12 O +ATOM 215 CB VAL M 22 -50.535 47.011 -0.675 1.00 45.77 C +ATOM 216 CG1 VAL M 22 -51.961 46.750 -1.162 1.00 43.42 C +ATOM 217 CG2 VAL M 22 -49.795 45.696 -0.394 1.00 47.05 C +ATOM 218 H VAL M 22 -49.717 46.250 -3.039 1.00 44.55 H +ATOM 219 HA VAL M 22 -50.387 48.764 -1.913 1.00 44.58 H +ATOM 220 HB VAL M 22 -50.603 47.558 0.265 1.00 45.77 H +ATOM 221 HG11 VAL M 22 -52.483 46.123 -0.439 1.00 43.42 H +ATOM 222 HG12 VAL M 22 -52.488 47.698 -1.269 1.00 43.42 H +ATOM 223 HG13 VAL M 22 -51.929 46.242 -2.126 1.00 43.42 H +ATOM 224 HG21 VAL M 22 -50.370 45.099 0.314 1.00 47.05 H +ATOM 225 HG22 VAL M 22 -49.675 45.140 -1.324 1.00 47.05 H +ATOM 226 HG23 VAL M 22 -48.814 45.914 0.028 1.00 47.05 H +ATOM 227 N GLN M 23 -47.341 47.829 -1.362 1.00 42.45 N +ATOM 228 CA GLN M 23 -46.025 48.262 -0.880 1.00 40.34 C +ATOM 229 C GLN M 23 -45.670 49.686 -1.313 1.00 38.88 C +ATOM 230 O GLN M 23 -44.764 50.305 -0.748 1.00 37.85 O +ATOM 231 CB GLN M 23 -44.937 47.306 -1.369 1.00 40.25 C +ATOM 232 CG GLN M 23 -45.015 45.898 -0.799 1.00 37.88 C +ATOM 233 CD GLN M 23 -43.829 45.040 -1.212 1.00121.52 C +ATOM 234 OE1 GLN M 23 -44.088 43.765 -1.473 1.00 35.95 O +ATOM 235 NE2 GLN M 23 -42.694 45.518 -1.295 1.00 25.18 N +ATOM 236 H GLN M 23 -47.363 47.021 -1.968 1.00 42.45 H +ATOM 237 HA GLN M 23 -46.037 48.232 0.210 1.00 40.34 H +ATOM 238 HB3 GLN M 23 -43.958 47.731 -1.148 1.00 40.25 H +ATOM 239 HB2 GLN M 23 -44.963 47.256 -2.458 1.00 40.25 H +ATOM 240 HG3 GLN M 23 -45.939 45.423 -1.131 1.00 37.88 H +ATOM 241 HG2 GLN M 23 -45.064 45.950 0.289 1.00 37.88 H +ATOM 242 HE22 GLN M 23 -41.918 44.933 -1.571 1.00 25.18 H +ATOM 243 HE21 GLN M 23 -42.541 46.494 -1.087 1.00 25.18 H +ATOM 244 N ARG M 24 -46.389 50.194 -2.314 1.00 37.91 N +ATOM 245 CA ARG M 24 -46.146 51.528 -2.869 1.00 36.60 C +ATOM 246 C ARG M 24 -47.215 52.513 -2.432 1.00 34.81 C +ATOM 247 O ARG M 24 -47.205 53.675 -2.842 1.00 33.42 O +ATOM 248 CB ARG M 24 -46.111 51.479 -4.401 1.00 36.58 C +ATOM 249 CG ARG M 24 -45.098 50.520 -4.991 1.00 37.05 C +ATOM 250 CD ARG M 24 -43.673 51.000 -4.783 1.00 62.40 C +ATOM 251 NE ARG M 24 -42.779 50.412 -5.776 1.00 68.26 N +ATOM 252 CZ ARG M 24 -42.168 49.240 -5.640 1.00 27.54 C +ATOM 253 NH1 ARG M 24 -42.343 48.505 -4.548 1.00 62.70 N +ATOM 254 NH2 ARG M 24 -41.377 48.800 -6.604 1.00 41.81 N +ATOM 255 H ARG M 24 -47.138 49.654 -2.723 1.00 37.91 H +ATOM 256 HA ARG M 24 -45.180 51.883 -2.511 1.00 36.60 H +ATOM 257 HB3 ARG M 24 -45.928 52.481 -4.790 1.00 36.58 H +ATOM 258 HB2 ARG M 24 -47.104 51.231 -4.776 1.00 36.58 H +ATOM 259 HG3 ARG M 24 -45.289 50.402 -6.058 1.00 37.05 H +ATOM 260 HG2 ARG M 24 -45.220 49.538 -4.535 1.00 37.05 H +ATOM 261 HD3 ARG M 24 -43.339 50.722 -3.784 1.00 62.40 H +ATOM 262 HD2 ARG M 24 -43.641 52.087 -4.864 1.00 62.40 H +ATOM 263 HE ARG M 24 -42.638 50.961 -6.612 1.00 68.26 H +ATOM 264 HH12 ARG M 24 -41.873 47.616 -4.457 1.00 62.70 H +ATOM 265 HH11 ARG M 24 -42.946 48.835 -3.808 1.00 62.70 H +ATOM 266 HH22 ARG M 24 -40.910 47.910 -6.507 1.00 41.81 H +ATOM 267 HH21 ARG M 24 -41.240 49.354 -7.437 1.00 41.81 H +ATOM 268 N LEU M 25 -48.136 52.040 -1.599 1.00 34.56 N +ATOM 269 CA LEU M 25 -49.257 52.854 -1.156 1.00 34.49 C +ATOM 270 C LEU M 25 -49.118 53.226 0.315 1.00 34.89 C +ATOM 271 O LEU M 25 -48.941 52.359 1.176 1.00 34.91 O +ATOM 272 CB LEU M 25 -50.582 52.134 -1.427 1.00 34.20 C +ATOM 273 CG LEU M 25 -50.846 51.682 -2.870 1.00 33.38 C +ATOM 274 CD1 LEU M 25 -52.201 50.986 -2.985 1.00 12.77 C +ATOM 275 CD2 LEU M 25 -50.748 52.846 -3.859 1.00 20.88 C +ATOM 276 H LEU M 25 -48.068 51.092 -1.257 1.00 34.56 H +ATOM 277 HA LEU M 25 -49.252 53.776 -1.737 1.00 34.49 H +ATOM 278 HB3 LEU M 25 -51.407 52.763 -1.092 1.00 34.20 H +ATOM 279 HB2 LEU M 25 -50.666 51.275 -0.761 1.00 34.20 H +ATOM 280 HG LEU M 25 -50.077 50.956 -3.136 1.00 33.38 H +ATOM 281 HD11 LEU M 25 -52.364 50.675 -4.017 1.00 12.77 H +ATOM 282 HD12 LEU M 25 -52.217 50.110 -2.336 1.00 12.77 H +ATOM 283 HD13 LEU M 25 -52.990 51.675 -2.684 1.00 12.77 H +ATOM 284 HD21 LEU M 25 -50.942 52.483 -4.868 1.00 20.88 H +ATOM 285 HD22 LEU M 25 -51.484 53.607 -3.600 1.00 20.88 H +ATOM 286 HD23 LEU M 25 -49.748 53.278 -3.814 1.00 20.88 H +ATOM 287 N ALA M 26 -49.199 54.525 0.588 1.00 35.22 N +ATOM 288 CA ALA M 26 -49.071 55.043 1.944 1.00 35.41 C +ATOM 289 C ALA M 26 -50.427 55.074 2.641 1.00 35.83 C +ATOM 290 O ALA M 26 -50.558 54.589 3.764 1.00 35.83 O +ATOM 291 CB ALA M 26 -48.435 56.431 1.930 1.00 34.77 C +ATOM 292 H ALA M 26 -49.354 55.189 -0.157 1.00 35.22 H +ATOM 293 HA ALA M 26 -48.416 54.374 2.503 1.00 35.41 H +ATOM 294 HB1 ALA M 26 -48.348 56.801 2.951 1.00 34.77 H +ATOM 295 HB2 ALA M 26 -47.444 56.373 1.479 1.00 34.77 H +ATOM 296 HB3 ALA M 26 -49.058 57.111 1.349 1.00 34.77 H +ATOM 297 N SER M 27 -51.424 55.644 1.965 1.00 36.33 N +ATOM 298 CA SER M 27 -52.778 55.793 2.504 1.00 37.05 C +ATOM 299 C SER M 27 -53.784 56.089 1.388 1.00 37.68 C +ATOM 300 O SER M 27 -53.399 56.336 0.244 1.00 37.88 O +ATOM 301 CB SER M 27 -52.815 56.912 3.549 1.00 36.33 C +ATOM 302 OG SER M 27 -52.239 58.099 3.031 1.00 36.26 O +ATOM 303 H SER M 27 -51.264 55.999 1.033 1.00 36.33 H +ATOM 304 HA SER M 27 -53.063 54.859 2.988 1.00 37.05 H +ATOM 305 HB3 SER M 27 -52.265 56.599 4.436 1.00 36.33 H +ATOM 306 HB2 SER M 27 -53.848 57.106 3.837 1.00 36.33 H +ATOM 307 HG SER M 27 -52.730 58.382 2.256 1.00 36.26 H +ATOM 308 N TYR M 28 -55.070 56.063 1.727 1.00 37.57 N +ATOM 309 CA TYR M 28 -56.128 56.393 0.775 1.00 37.23 C +ATOM 310 C TYR M 28 -57.149 57.348 1.379 1.00 37.31 C +ATOM 311 O TYR M 28 -57.252 57.479 2.598 1.00 38.67 O +ATOM 312 CB TYR M 28 -56.836 55.126 0.273 1.00 37.71 C +ATOM 313 CG TYR M 28 -57.778 54.480 1.278 1.00 35.69 C +ATOM 314 CD1 TYR M 28 -59.160 54.660 1.190 1.00 74.72 C +ATOM 315 CD2 TYR M 28 -57.284 53.689 2.315 1.00 28.11 C +ATOM 316 CE1 TYR M 28 -60.024 54.066 2.114 1.00 45.90 C +ATOM 317 CE2 TYR M 28 -58.135 53.095 3.238 1.00 73.62 C +ATOM 318 CZ TYR M 28 -59.501 53.286 3.133 1.00 41.33 C +ATOM 319 OH TYR M 28 -60.340 52.694 4.051 1.00 62.48 O +ATOM 320 H TYR M 28 -55.339 55.810 2.667 1.00 37.57 H +ATOM 321 HA TYR M 28 -55.670 56.886 -0.082 1.00 37.23 H +ATOM 322 HB3 TYR M 28 -56.090 54.397 -0.042 1.00 37.71 H +ATOM 323 HB2 TYR M 28 -57.386 55.357 -0.639 1.00 37.71 H +ATOM 324 HD1 TYR M 28 -59.576 55.266 0.399 1.00 74.72 H +ATOM 325 HD2 TYR M 28 -56.220 53.528 2.412 1.00 28.11 H +ATOM 326 HE1 TYR M 28 -61.090 54.217 2.031 1.00 45.90 H +ATOM 327 HE2 TYR M 28 -57.729 52.487 4.033 1.00 73.62 H +ATOM 328 HH TYR M 28 -59.820 52.193 4.684 1.00 62.48 H +ATOM 329 N ARG M 29 -57.897 58.009 0.505 1.00 36.82 N +ATOM 330 CA ARG M 29 -59.035 58.822 0.895 1.00 36.40 C +ATOM 331 C ARG M 29 -60.123 58.641 -0.155 1.00 38.38 C +ATOM 332 O ARG M 29 -59.835 58.466 -1.342 1.00 39.15 O +ATOM 333 CB ARG M 29 -58.643 60.297 1.050 1.00 35.54 C +ATOM 334 CG ARG M 29 -58.202 61.003 -0.227 1.00 32.51 C +ATOM 335 CD ARG M 29 -57.713 62.411 0.072 1.00 21.07 C +ATOM 336 NE ARG M 29 -57.127 63.060 -1.101 1.00 29.43 N +ATOM 337 CZ ARG M 29 -57.791 63.860 -1.933 1.00 36.89 C +ATOM 338 NH1 ARG M 29 -57.167 64.400 -2.968 1.00 32.83 N +ATOM 339 NH2 ARG M 29 -59.077 64.124 -1.737 1.00 16.77 N +ATOM 340 H ARG M 29 -57.684 57.959 -0.481 1.00 36.82 H +ATOM 341 HA ARG M 29 -59.411 58.459 1.852 1.00 36.40 H +ATOM 342 HB3 ARG M 29 -57.856 60.383 1.799 1.00 35.54 H +ATOM 343 HB2 ARG M 29 -59.473 60.845 1.496 1.00 35.54 H +ATOM 344 HG3 ARG M 29 -59.039 61.050 -0.923 1.00 32.51 H +ATOM 345 HG2 ARG M 29 -57.401 60.433 -0.699 1.00 32.51 H +ATOM 346 HD3 ARG M 29 -56.975 62.376 0.873 1.00 21.07 H +ATOM 347 HD2 ARG M 29 -58.544 63.012 0.442 1.00 21.07 H +ATOM 348 HE ARG M 29 -56.149 62.866 -1.260 1.00 29.43 H +ATOM 349 HH12 ARG M 29 -57.669 65.007 -3.600 1.00 32.83 H +ATOM 350 HH11 ARG M 29 -56.189 64.205 -3.126 1.00 32.83 H +ATOM 351 HH22 ARG M 29 -59.571 64.732 -2.375 1.00 16.77 H +ATOM 352 HH21 ARG M 29 -59.562 63.717 -0.950 1.00 16.77 H +ATOM 353 N ARG M 30 -61.373 58.683 0.282 1.00 39.38 N +ATOM 354 CA ARG M 30 -62.487 58.513 -0.632 1.00 39.75 C +ATOM 355 C ARG M 30 -62.932 59.865 -1.162 1.00 40.91 C +ATOM 356 O ARG M 30 -62.601 60.909 -0.593 1.00 39.89 O +ATOM 357 CB ARG M 30 -63.651 57.799 0.059 1.00 39.97 C +ATOM 358 CG ARG M 30 -63.395 56.336 0.363 1.00 35.92 C +ATOM 359 CD ARG M 30 -64.624 55.695 0.997 1.00 85.30 C +ATOM 360 NE ARG M 30 -64.580 54.234 0.945 1.00 42.78 N +ATOM 361 CZ ARG M 30 -64.918 53.501 -0.116 1.00145.38 C +ATOM 362 NH1 ARG M 30 -65.334 54.079 -1.240 1.00 50.89 N +ATOM 363 NH2 ARG M 30 -64.840 52.180 -0.053 1.00 96.35 N +ATOM 364 H ARG M 30 -61.560 58.835 1.263 1.00 39.38 H +ATOM 365 HA ARG M 30 -62.156 57.903 -1.472 1.00 39.75 H +ATOM 366 HB3 ARG M 30 -64.546 57.889 -0.556 1.00 39.97 H +ATOM 367 HB2 ARG M 30 -63.898 58.322 0.983 1.00 39.97 H +ATOM 368 HG3 ARG M 30 -62.548 56.250 1.044 1.00 35.92 H +ATOM 369 HG2 ARG M 30 -63.147 55.811 -0.560 1.00 35.92 H +ATOM 370 HD3 ARG M 30 -65.521 56.049 0.488 1.00 85.30 H +ATOM 371 HD2 ARG M 30 -64.707 56.018 2.035 1.00 85.30 H +ATOM 372 HE ARG M 30 -64.266 53.782 1.792 1.00 42.78 H +ATOM 373 HH12 ARG M 30 -65.587 53.511 -2.036 1.00 50.89 H +ATOM 374 HH11 ARG M 30 -65.397 55.085 -1.297 1.00 50.89 H +ATOM 375 HH22 ARG M 30 -65.095 51.620 -0.854 1.00 96.35 H +ATOM 376 HH21 ARG M 30 -64.526 51.733 0.796 1.00 96.35 H +ATOM 377 N ILE M 31 -63.684 59.832 -2.257 1.00 43.02 N +ATOM 378 CA ILE M 31 -64.356 61.011 -2.782 1.00 45.39 C +ATOM 379 C ILE M 31 -65.738 60.594 -3.284 1.00 47.61 C +ATOM 380 O ILE M 31 -65.920 59.458 -3.733 1.00 46.72 O +ATOM 381 CB ILE M 31 -63.505 61.740 -3.858 1.00 45.45 C +ATOM 382 CG1 ILE M 31 -63.817 63.237 -3.841 1.00 46.27 C +ATOM 383 CG2 ILE M 31 -63.689 61.128 -5.254 1.00 46.06 C +ATOM 384 CD1 ILE M 31 -62.814 64.080 -4.570 1.00163.18 C +ATOM 385 H ILE M 31 -63.807 58.964 -2.759 1.00 43.02 H +ATOM 386 HA ILE M 31 -64.502 61.703 -1.953 1.00 45.39 H +ATOM 387 HB ILE M 31 -62.457 61.620 -3.583 1.00 45.45 H +ATOM 388 HG13 ILE M 31 -63.894 63.578 -2.809 1.00 46.27 H +ATOM 389 HG12 ILE M 31 -64.807 63.405 -4.266 1.00 46.27 H +ATOM 390 HG21 ILE M 31 -63.075 61.670 -5.973 1.00 46.06 H +ATOM 391 HG22 ILE M 31 -63.386 60.081 -5.235 1.00 46.06 H +ATOM 392 HG23 ILE M 31 -64.737 61.198 -5.547 1.00 46.06 H +ATOM 393 HD11 ILE M 31 -63.108 65.128 -4.511 1.00163.18 H +ATOM 394 HD12 ILE M 31 -61.832 63.952 -4.115 1.00163.18 H +ATOM 395 HD13 ILE M 31 -62.772 63.773 -5.615 1.00163.18 H +ATOM 396 N THR M 32 -66.707 61.505 -3.210 1.00 51.06 N +ATOM 397 CA THR M 32 -68.107 61.138 -3.469 1.00 53.71 C +ATOM 398 C THR M 32 -68.727 61.752 -4.723 1.00 56.06 C +ATOM 399 O THR M 32 -68.222 62.728 -5.289 1.00 55.71 O +ATOM 400 CB THR M 32 -69.035 61.422 -2.256 1.00 53.39 C +ATOM 401 OG1 THR M 32 -69.034 62.825 -1.965 1.00 55.31 O +ATOM 402 CG2 THR M 32 -68.591 60.627 -1.024 1.00 48.52 C +ATOM 403 H THR M 32 -66.484 62.461 -2.974 1.00 51.06 H +ATOM 404 HA THR M 32 -68.119 60.058 -3.618 1.00 53.71 H +ATOM 405 HB THR M 32 -70.050 61.122 -2.517 1.00 53.39 H +ATOM 406 HG1 THR M 32 -68.141 63.108 -1.755 1.00 55.31 H +ATOM 407 HG21 THR M 32 -69.258 60.845 -0.190 1.00 48.52 H +ATOM 408 HG22 THR M 32 -68.626 59.561 -1.247 1.00 48.52 H +ATOM 409 HG23 THR M 32 -67.572 60.909 -0.757 1.00 48.52 H +ATOM 410 N SER M 33 -69.838 61.142 -5.130 1.00 58.72 N +ATOM 411 CA SER M 33 -70.577 61.486 -6.337 1.00 61.33 C +ATOM 412 C SER M 33 -71.335 62.819 -6.242 1.00 63.26 C +ATOM 413 O SER M 33 -72.233 63.086 -7.044 1.00 63.87 O +ATOM 414 CB SER M 33 -71.546 60.344 -6.663 1.00 60.74 C +ATOM 415 OG SER M 33 -72.195 60.552 -7.901 1.00 66.10 O +ATOM 416 H SER M 33 -70.225 60.382 -4.588 1.00 58.72 H +ATOM 417 HA SER M 33 -69.863 61.564 -7.157 1.00 61.33 H +ATOM 418 HB3 SER M 33 -72.291 60.264 -5.872 1.00 60.74 H +ATOM 419 HB2 SER M 33 -70.999 59.402 -6.694 1.00 60.74 H +ATOM 420 HG SER M 33 -72.412 61.482 -7.997 1.00 66.10 H +ATOM 421 N SER M 34 -70.974 63.649 -5.267 1.00 65.61 N +ATOM 422 CA SER M 34 -71.582 64.971 -5.109 1.00 68.88 C +ATOM 423 C SER M 34 -70.537 66.085 -5.163 1.00 70.60 C +ATOM 424 O SER M 34 -69.430 65.937 -4.632 1.00 70.91 O +ATOM 425 CB SER M 34 -72.399 65.051 -3.815 1.00 69.20 C +ATOM 426 OG SER M 34 -71.644 64.614 -2.699 1.00 74.50 O +ATOM 427 H SER M 34 -70.260 63.373 -4.608 1.00 65.61 H +ATOM 428 HA SER M 34 -72.268 65.121 -5.943 1.00 68.88 H +ATOM 429 HB3 SER M 34 -73.293 64.435 -3.912 1.00 69.20 H +ATOM 430 HB2 SER M 34 -72.723 66.079 -3.654 1.00 69.20 H +ATOM 431 HG SER M 34 -70.866 65.167 -2.602 1.00 74.50 H +ATOM 432 N LYS M 35 -70.907 67.194 -5.808 1.00 72.38 N +ATOM 433 CA LYS M 35 -69.997 68.318 -6.096 1.00 73.59 C +ATOM 434 C LYS M 35 -68.719 67.892 -6.843 1.00 73.86 C +ATOM 435 O LYS M 35 -67.748 68.652 -6.919 1.00 73.78 O +ATOM 436 CB LYS M 35 -69.663 69.091 -4.824 1.00 0.00 C +ATOM 437 CG LYS M 35 -69.371 70.574 -5.074 1.00 0.00 C +ATOM 438 CD LYS M 35 -68.982 71.366 -3.819 1.00 0.00 C +ATOM 439 CE LYS M 35 -68.685 72.854 -4.050 1.00 0.00 C +ATOM 440 NZ LYS M 35 -68.317 73.566 -2.814 1.00 0.00 N +ATOM 441 H LYS M 35 -71.859 67.298 -6.129 1.00 72.38 H +ATOM 442 HA LYS M 35 -70.535 69.002 -6.752 1.00 73.59 H +ATOM 443 HB2 LYS M 35 -70.504 69.035 -4.133 1.00 0.00 H +ATOM 444 HB3 LYS M 35 -68.780 68.658 -4.355 1.00 0.00 H +ATOM 445 HG2 LYS M 35 -68.543 70.668 -5.777 1.00 0.00 H +ATOM 446 HG3 LYS M 35 -70.256 71.054 -5.490 1.00 0.00 H +ATOM 447 HD2 LYS M 35 -69.795 71.321 -3.094 1.00 0.00 H +ATOM 448 HD3 LYS M 35 -68.082 70.935 -3.381 1.00 0.00 H +ATOM 449 HE2 LYS M 35 -67.855 72.955 -4.749 1.00 0.00 H +ATOM 450 HE3 LYS M 35 -69.568 73.341 -4.462 1.00 0.00 H +ATOM 451 HZ1 LYS M 35 -67.541 73.095 -2.371 1.00 0.00 H +ATOM 452 HZ2 LYS M 35 -68.051 74.514 -3.038 1.00 0.00 H +ATOM 453 HZ3 LYS M 35 -69.107 73.579 -2.184 1.00 0.00 H +ATOM 454 N CYS M 36 -68.740 66.672 -7.388 1.00 73.86 N +ATOM 455 CA CYS M 36 -67.566 66.032 -7.989 1.00 73.08 C +ATOM 456 C CYS M 36 -67.990 64.803 -8.820 1.00 71.67 C +ATOM 457 O CYS M 36 -68.629 63.892 -8.287 1.00 71.69 O +ATOM 458 CB CYS M 36 -66.573 65.638 -6.886 1.00 73.16 C +ATOM 459 SG CYS M 36 -64.927 65.140 -7.425 1.00 73.91 S +ATOM 460 H CYS M 36 -69.598 66.139 -7.400 1.00 73.86 H +ATOM 461 HA CYS M 36 -67.082 66.749 -8.652 1.00 73.08 H +ATOM 462 HB3 CYS M 36 -67.007 64.844 -6.279 1.00 73.16 H +ATOM 463 HB2 CYS M 36 -66.485 66.458 -6.173 1.00 73.16 H +ATOM 464 N PRO M 37 -67.633 64.785 -10.126 1.00 70.19 N +ATOM 465 CA PRO M 37 -68.024 63.830 -11.182 1.00 68.02 C +ATOM 466 C PRO M 37 -68.323 62.379 -10.777 1.00 66.17 C +ATOM 467 O PRO M 37 -69.473 61.949 -10.878 1.00 66.06 O +ATOM 468 CB PRO M 37 -66.836 63.886 -12.145 1.00 67.58 C +ATOM 469 CG PRO M 37 -66.377 65.301 -12.058 1.00 70.18 C +ATOM 470 CD PRO M 37 -66.732 65.820 -10.672 1.00 70.96 C +ATOM 471 HA PRO M 37 -68.899 64.228 -11.696 1.00 68.02 H +ATOM 472 HB3 PRO M 37 -67.183 63.681 -13.158 1.00 67.58 H +ATOM 473 HB2 PRO M 37 -66.046 63.228 -11.782 1.00 67.58 H +ATOM 474 HG3 PRO M 37 -66.892 65.897 -12.811 1.00 70.18 H +ATOM 475 HG2 PRO M 37 -65.296 65.341 -12.195 1.00 70.18 H +ATOM 476 HD2 PRO M 37 -65.829 65.869 -10.063 1.00 70.96 H +ATOM 477 HD3 PRO M 37 -67.277 66.759 -10.767 1.00 70.96 H +ATOM 478 N LYS M 38 -67.315 61.633 -10.327 1.00 64.30 N +ATOM 479 CA LYS M 38 -67.512 60.221 -9.990 1.00 62.34 C +ATOM 480 C LYS M 38 -66.873 59.827 -8.661 1.00 59.91 C +ATOM 481 O LYS M 38 -65.790 60.301 -8.321 1.00 60.13 O +ATOM 482 CB LYS M 38 -66.996 59.318 -11.117 1.00 62.52 C +ATOM 483 CG LYS M 38 -67.524 57.889 -11.044 1.00 68.27 C +ATOM 484 CD LYS M 38 -67.297 57.120 -12.332 1.00143.57 C +ATOM 485 CE LYS M 38 -68.040 55.795 -12.294 1.00 98.16 C +ATOM 486 NZ LYS M 38 -67.846 55.006 -13.536 1.00 37.98 N +ATOM 487 H LYS M 38 -66.397 62.039 -10.213 1.00 64.30 H +ATOM 488 HA LYS M 38 -68.585 60.052 -9.900 1.00 62.34 H +ATOM 489 HB3 LYS M 38 -65.906 59.302 -11.098 1.00 62.52 H +ATOM 490 HB2 LYS M 38 -67.263 59.753 -12.080 1.00 62.52 H +ATOM 491 HG3 LYS M 38 -68.590 57.908 -10.816 1.00 68.27 H +ATOM 492 HG2 LYS M 38 -67.040 57.366 -10.219 1.00 68.27 H +ATOM 493 HD3 LYS M 38 -66.231 56.935 -12.461 1.00143.57 H +ATOM 494 HD2 LYS M 38 -67.653 57.712 -13.176 1.00143.57 H +ATOM 495 HE3 LYS M 38 -69.104 55.980 -12.145 1.00 98.16 H +ATOM 496 HE2 LYS M 38 -67.699 55.213 -11.438 1.00 98.16 H +ATOM 497 HZ1 LYS M 38 -66.863 54.810 -13.661 1.00 37.98 H +ATOM 498 HZ2 LYS M 38 -68.356 54.137 -13.466 1.00 37.98 H +ATOM 499 HZ3 LYS M 38 -68.187 55.533 -14.327 1.00 37.98 H +ATOM 500 N GLU M 39 -67.555 58.957 -7.917 1.00 57.70 N +ATOM 501 CA GLU M 39 -67.032 58.455 -6.649 1.00 56.58 C +ATOM 502 C GLU M 39 -65.760 57.643 -6.890 1.00 55.09 C +ATOM 503 O GLU M 39 -65.727 56.752 -7.744 1.00 56.22 O +ATOM 504 CB GLU M 39 -68.086 57.650 -5.870 1.00 56.09 C +ATOM 505 CG GLU M 39 -68.383 56.250 -6.410 1.00 64.10 C +ATOM 506 CD GLU M 39 -69.199 55.398 -5.450 1.00153.38 C +ATOM 507 OE1 GLU M 39 -68.873 55.357 -4.243 1.00 62.85 O +ATOM 508 OE2 GLU M 39 -70.174 54.765 -5.911 1.00 72.10 O +ATOM 509 H GLU M 39 -68.458 58.628 -8.226 1.00 57.70 H +ATOM 510 HA GLU M 39 -66.761 59.318 -6.040 1.00 56.58 H +ATOM 511 HB3 GLU M 39 -69.013 58.222 -5.823 1.00 56.09 H +ATOM 512 HB2 GLU M 39 -67.783 57.576 -4.826 1.00 56.09 H +ATOM 513 HG3 GLU M 39 -67.445 55.743 -6.636 1.00 64.10 H +ATOM 514 HG2 GLU M 39 -68.912 56.333 -7.359 1.00 64.10 H +ATOM 515 N ALA M 40 -64.718 57.961 -6.130 1.00 52.18 N +ATOM 516 CA ALA M 40 -63.403 57.385 -6.364 1.00 48.63 C +ATOM 517 C ALA M 40 -62.590 57.240 -5.088 1.00 45.85 C +ATOM 518 O ALA M 40 -62.816 57.944 -4.101 1.00 45.45 O +ATOM 519 CB ALA M 40 -62.636 58.229 -7.377 1.00 48.28 C +ATOM 520 H ALA M 40 -64.829 58.616 -5.370 1.00 52.18 H +ATOM 521 HA ALA M 40 -63.542 56.391 -6.790 1.00 48.63 H +ATOM 522 HB1 ALA M 40 -61.653 57.790 -7.546 1.00 48.28 H +ATOM 523 HB2 ALA M 40 -63.187 58.258 -8.317 1.00 48.28 H +ATOM 524 HB3 ALA M 40 -62.520 59.242 -6.993 1.00 48.28 H +ATOM 525 N VAL M 41 -61.643 56.312 -5.131 1.00 42.68 N +ATOM 526 CA VAL M 41 -60.617 56.198 -4.115 1.00 40.24 C +ATOM 527 C VAL M 41 -59.400 56.941 -4.654 1.00 40.01 C +ATOM 528 O VAL M 41 -59.009 56.740 -5.806 1.00 40.84 O +ATOM 529 CB VAL M 41 -60.265 54.720 -3.839 1.00 40.56 C +ATOM 530 CG1 VAL M 41 -59.257 54.603 -2.700 1.00 38.23 C +ATOM 531 CG2 VAL M 41 -61.529 53.922 -3.527 1.00 30.53 C +ATOM 532 H VAL M 41 -61.619 55.650 -5.893 1.00 42.68 H +ATOM 533 HA VAL M 41 -60.958 56.672 -3.195 1.00 40.24 H +ATOM 534 HB VAL M 41 -59.812 54.304 -4.739 1.00 40.56 H +ATOM 535 HG11 VAL M 41 -59.026 53.552 -2.525 1.00 38.23 H +ATOM 536 HG12 VAL M 41 -58.344 55.136 -2.966 1.00 38.23 H +ATOM 537 HG13 VAL M 41 -59.680 55.037 -1.794 1.00 38.23 H +ATOM 538 HG21 VAL M 41 -61.265 52.882 -3.335 1.00 30.53 H +ATOM 539 HG22 VAL M 41 -62.016 54.341 -2.647 1.00 30.53 H +ATOM 540 HG23 VAL M 41 -62.210 53.972 -4.377 1.00 30.53 H +ATOM 541 N ILE M 42 -58.806 57.795 -3.827 1.00 39.00 N +ATOM 542 CA ILE M 42 -57.564 58.469 -4.194 1.00 36.80 C +ATOM 543 C ILE M 42 -56.451 57.972 -3.282 1.00 36.62 C +ATOM 544 O ILE M 42 -56.453 58.249 -2.079 1.00 36.47 O +ATOM 545 CB ILE M 42 -57.678 60.011 -4.119 1.00 36.67 C +ATOM 546 CG1 ILE M 42 -58.874 60.507 -4.939 1.00 34.32 C +ATOM 547 CG2 ILE M 42 -56.386 60.666 -4.605 1.00 33.16 C +ATOM 548 CD1 ILE M 42 -59.178 61.988 -4.766 1.00 47.75 C +ATOM 549 H ILE M 42 -59.213 57.989 -2.923 1.00 39.00 H +ATOM 550 HA ILE M 42 -57.315 58.194 -5.219 1.00 36.80 H +ATOM 551 HB ILE M 42 -57.835 60.293 -3.078 1.00 36.67 H +ATOM 552 HG13 ILE M 42 -59.757 59.924 -4.678 1.00 34.32 H +ATOM 553 HG12 ILE M 42 -58.702 60.294 -5.994 1.00 34.32 H +ATOM 554 HG21 ILE M 42 -56.483 61.750 -4.546 1.00 33.16 H +ATOM 555 HG22 ILE M 42 -55.555 60.341 -3.978 1.00 33.16 H +ATOM 556 HG23 ILE M 42 -56.197 60.375 -5.638 1.00 33.16 H +ATOM 557 HD11 ILE M 42 -60.038 62.257 -5.380 1.00 47.75 H +ATOM 558 HD12 ILE M 42 -59.401 62.194 -3.719 1.00 47.75 H +ATOM 559 HD13 ILE M 42 -58.313 62.575 -5.075 1.00 47.75 H +ATOM 560 N PHE M 43 -55.506 57.236 -3.865 1.00 35.80 N +ATOM 561 CA PHE M 43 -54.370 56.704 -3.123 1.00 34.24 C +ATOM 562 C PHE M 43 -53.248 57.719 -3.016 1.00 34.90 C +ATOM 563 O PHE M 43 -52.858 58.326 -4.010 1.00 35.27 O +ATOM 564 CB PHE M 43 -53.837 55.433 -3.782 1.00 33.62 C +ATOM 565 CG PHE M 43 -54.712 54.233 -3.582 1.00 31.40 C +ATOM 566 CD1 PHE M 43 -55.522 53.771 -4.612 1.00 34.58 C +ATOM 567 CD2 PHE M 43 -54.727 53.563 -2.363 1.00 32.86 C +ATOM 568 CE1 PHE M 43 -56.338 52.655 -4.432 1.00 19.20 C +ATOM 569 CE2 PHE M 43 -55.538 52.448 -2.173 1.00 41.92 C +ATOM 570 CZ PHE M 43 -56.345 51.993 -3.210 1.00 43.25 C +ATOM 571 H PHE M 43 -55.563 57.031 -4.852 1.00 35.80 H +ATOM 572 HA PHE M 43 -54.704 56.454 -2.116 1.00 34.24 H +ATOM 573 HB3 PHE M 43 -52.838 55.220 -3.401 1.00 33.62 H +ATOM 574 HB2 PHE M 43 -53.702 55.608 -4.849 1.00 33.62 H +ATOM 575 HD1 PHE M 43 -55.524 54.278 -5.566 1.00 34.58 H +ATOM 576 HD2 PHE M 43 -54.104 53.907 -1.550 1.00 32.86 H +ATOM 577 HE1 PHE M 43 -56.963 52.307 -5.241 1.00 19.20 H +ATOM 578 HE2 PHE M 43 -55.540 51.938 -1.221 1.00 41.92 H +ATOM 579 HZ PHE M 43 -56.976 51.128 -3.068 1.00 43.25 H +ATOM 580 N LYS M 44 -52.737 57.896 -1.800 1.00 35.41 N +ATOM 581 CA LYS M 44 -51.511 58.647 -1.576 1.00 36.13 C +ATOM 582 C LYS M 44 -50.348 57.671 -1.719 1.00 36.43 C +ATOM 583 O LYS M 44 -50.202 56.739 -0.923 1.00 36.37 O +ATOM 584 CB LYS M 44 -51.517 59.304 -0.188 1.00 36.80 C +ATOM 585 CG LYS M 44 -50.252 60.093 0.167 1.00 34.66 C +ATOM 586 CD LYS M 44 -50.281 61.511 -0.381 1.00 59.73 C +ATOM 587 CE LYS M 44 -49.018 62.279 -0.012 1.00 76.37 C +ATOM 588 NZ LYS M 44 -48.907 62.543 1.449 1.00 53.22 N +ATOM 589 H LYS M 44 -53.203 57.503 -0.994 1.00 35.41 H +ATOM 590 HA LYS M 44 -51.423 59.422 -2.338 1.00 36.13 H +ATOM 591 HB3 LYS M 44 -51.691 58.541 0.571 1.00 36.80 H +ATOM 592 HB2 LYS M 44 -52.385 59.957 -0.102 1.00 36.80 H +ATOM 593 HG3 LYS M 44 -49.378 59.571 -0.223 1.00 34.66 H +ATOM 594 HG2 LYS M 44 -50.137 60.125 1.250 1.00 34.66 H +ATOM 595 HD3 LYS M 44 -51.152 62.034 0.013 1.00 59.73 H +ATOM 596 HD2 LYS M 44 -50.382 61.479 -1.466 1.00 59.73 H +ATOM 597 HE3 LYS M 44 -48.998 63.225 -0.553 1.00 76.37 H +ATOM 598 HE2 LYS M 44 -48.144 61.720 -0.347 1.00 76.37 H +ATOM 599 HZ1 LYS M 44 -49.201 61.725 1.963 1.00 53.22 H +ATOM 600 HZ2 LYS M 44 -47.948 62.759 1.681 1.00 53.22 H +ATOM 601 HZ3 LYS M 44 -49.497 63.325 1.696 1.00 53.22 H +ATOM 602 N THR M 45 -49.529 57.898 -2.742 1.00 36.69 N +ATOM 603 CA THR M 45 -48.408 57.019 -3.074 1.00 35.97 C +ATOM 604 C THR M 45 -47.217 57.225 -2.138 1.00 36.29 C +ATOM 605 O THR M 45 -47.082 58.276 -1.510 1.00 36.97 O +ATOM 606 CB THR M 45 -47.969 57.229 -4.543 1.00 34.36 C +ATOM 607 OG1 THR M 45 -48.999 56.758 -5.419 1.00 38.55 O +ATOM 608 CG2 THR M 45 -46.704 56.474 -4.846 1.00 34.99 C +ATOM 609 H THR M 45 -49.668 58.707 -3.330 1.00 36.69 H +ATOM 610 HA THR M 45 -48.746 55.988 -2.968 1.00 35.97 H +ATOM 611 HB THR M 45 -47.804 58.292 -4.720 1.00 34.36 H +ATOM 612 HG1 THR M 45 -49.809 57.247 -5.254 1.00 38.55 H +ATOM 613 HG21 THR M 45 -46.421 56.641 -5.885 1.00 34.99 H +ATOM 614 HG22 THR M 45 -45.906 56.824 -4.192 1.00 34.99 H +ATOM 615 HG23 THR M 45 -46.868 55.409 -4.681 1.00 34.99 H +ATOM 616 N ILE M 46 -46.361 56.209 -2.057 1.00 36.96 N +ATOM 617 CA ILE M 46 -45.097 56.286 -1.331 1.00 37.85 C +ATOM 618 C ILE M 46 -44.154 57.352 -1.931 1.00 37.80 C +ATOM 619 O ILE M 46 -43.174 57.754 -1.301 1.00 36.86 O +ATOM 620 CB ILE M 46 -44.415 54.877 -1.258 1.00 38.43 C +ATOM 621 CG1 ILE M 46 -43.647 54.696 0.056 1.00 44.08 C +ATOM 622 CG2 ILE M 46 -43.532 54.599 -2.483 1.00 35.99 C +ATOM 623 CD1 ILE M 46 -44.526 54.348 1.252 1.00141.89 C +ATOM 624 H ILE M 46 -46.573 55.332 -2.511 1.00 36.96 H +ATOM 625 HA ILE M 46 -45.326 56.591 -0.310 1.00 37.85 H +ATOM 626 HB ILE M 46 -45.214 54.135 -1.265 1.00 38.43 H +ATOM 627 HG13 ILE M 46 -43.084 55.604 0.273 1.00 44.08 H +ATOM 628 HG12 ILE M 46 -42.889 53.923 -0.072 1.00 44.08 H +ATOM 629 HG21 ILE M 46 -43.080 53.612 -2.389 1.00 35.99 H +ATOM 630 HG22 ILE M 46 -44.141 54.635 -3.386 1.00 35.99 H +ATOM 631 HG23 ILE M 46 -42.747 55.353 -2.545 1.00 35.99 H +ATOM 632 HD11 ILE M 46 -43.904 54.237 2.141 1.00141.89 H +ATOM 633 HD12 ILE M 46 -45.252 55.145 1.414 1.00141.89 H +ATOM 634 HD13 ILE M 46 -45.051 53.413 1.058 1.00141.89 H +ATOM 635 N VAL M 47 -44.469 57.796 -3.148 1.00 38.66 N +ATOM 636 CA VAL M 47 -43.694 58.808 -3.872 1.00 39.84 C +ATOM 637 C VAL M 47 -44.495 60.117 -4.013 1.00 40.59 C +ATOM 638 O VAL M 47 -44.469 60.776 -5.058 1.00 41.02 O +ATOM 639 CB VAL M 47 -43.207 58.271 -5.261 1.00 39.55 C +ATOM 640 CG1 VAL M 47 -42.337 59.295 -5.986 1.00 46.20 C +ATOM 641 CG2 VAL M 47 -42.423 56.976 -5.092 1.00 39.68 C +ATOM 642 H VAL M 47 -45.283 57.433 -3.623 1.00 38.66 H +ATOM 643 HA VAL M 47 -42.808 59.029 -3.277 1.00 39.84 H +ATOM 644 HB VAL M 47 -44.083 58.066 -5.877 1.00 39.55 H +ATOM 645 HG11 VAL M 47 -42.018 58.887 -6.945 1.00 46.20 H +ATOM 646 HG12 VAL M 47 -42.910 60.207 -6.152 1.00 46.20 H +ATOM 647 HG13 VAL M 47 -41.461 59.523 -5.379 1.00 46.20 H +ATOM 648 HG21 VAL M 47 -42.094 56.620 -6.068 1.00 39.68 H +ATOM 649 HG22 VAL M 47 -41.554 57.157 -4.460 1.00 39.68 H +ATOM 650 HG23 VAL M 47 -43.060 56.223 -4.627 1.00 39.68 H +ATOM 651 N ALA M 48 -45.205 60.479 -2.945 1.00 41.53 N +ATOM 652 CA ALA M 48 -45.919 61.766 -2.821 1.00 42.39 C +ATOM 653 C ALA M 48 -47.191 61.960 -3.668 1.00 43.38 C +ATOM 654 O ALA M 48 -48.159 62.552 -3.185 1.00 44.08 O +ATOM 655 CB ALA M 48 -44.956 62.951 -3.013 1.00 42.38 C +ATOM 656 H ALA M 48 -45.279 59.856 -2.153 1.00 41.53 H +ATOM 657 HA ALA M 48 -46.247 61.820 -1.783 1.00 42.39 H +ATOM 658 HB1 ALA M 48 -45.507 63.887 -2.917 1.00 42.38 H +ATOM 659 HB2 ALA M 48 -44.174 62.911 -2.255 1.00 42.38 H +ATOM 660 HB3 ALA M 48 -44.504 62.896 -4.003 1.00 42.38 H +ATOM 661 N LYS M 49 -47.193 61.474 -4.910 1.00 43.38 N +ATOM 662 CA LYS M 49 -48.302 61.738 -5.849 1.00 43.04 C +ATOM 663 C LYS M 49 -49.576 60.944 -5.540 1.00 42.47 C +ATOM 664 O LYS M 49 -49.533 59.932 -4.839 1.00 42.44 O +ATOM 665 CB LYS M 49 -47.862 61.519 -7.307 1.00 42.78 C +ATOM 666 CG LYS M 49 -47.572 60.067 -7.687 1.00 41.42 C +ATOM 667 CD LYS M 49 -46.875 59.978 -9.037 1.00107.41 C +ATOM 668 CE LYS M 49 -46.473 58.548 -9.358 1.00 97.80 C +ATOM 669 NZ LYS M 49 -45.579 58.472 -10.546 1.00 32.32 N +ATOM 670 H LYS M 49 -46.421 60.908 -5.232 1.00 43.38 H +ATOM 671 HA LYS M 49 -48.555 62.794 -5.750 1.00 43.04 H +ATOM 672 HB3 LYS M 49 -46.982 62.128 -7.513 1.00 42.78 H +ATOM 673 HB2 LYS M 49 -48.621 61.922 -7.977 1.00 42.78 H +ATOM 674 HG3 LYS M 49 -48.507 59.508 -7.724 1.00 41.42 H +ATOM 675 HG2 LYS M 49 -46.943 59.611 -6.923 1.00 41.42 H +ATOM 676 HD3 LYS M 49 -45.988 60.611 -9.030 1.00107.41 H +ATOM 677 HD2 LYS M 49 -47.542 60.351 -9.815 1.00107.41 H +ATOM 678 HE3 LYS M 49 -47.367 57.952 -9.539 1.00 97.80 H +ATOM 679 HE2 LYS M 49 -45.969 58.111 -8.496 1.00 97.80 H +ATOM 680 HZ1 LYS M 49 -44.787 59.084 -10.411 1.00 32.32 H +ATOM 681 HZ2 LYS M 49 -45.254 57.523 -10.664 1.00 32.32 H +ATOM 682 HZ3 LYS M 49 -46.088 58.758 -11.370 1.00 32.32 H +ATOM 683 N GLU M 50 -50.703 61.415 -6.069 1.00 40.91 N +ATOM 684 CA GLU M 50 -51.994 60.764 -5.855 1.00 40.14 C +ATOM 685 C GLU M 50 -52.590 60.145 -7.122 1.00 39.27 C +ATOM 686 O GLU M 50 -52.594 60.761 -8.190 1.00 39.08 O +ATOM 687 CB GLU M 50 -52.990 61.742 -5.235 1.00 39.90 C +ATOM 688 CG GLU M 50 -52.864 61.889 -3.731 1.00 40.76 C +ATOM 689 CD GLU M 50 -53.732 63.003 -3.184 1.00 44.34 C +ATOM 690 OE1 GLU M 50 -53.705 64.118 -3.751 1.00 54.46 O +ATOM 691 OE2 GLU M 50 -54.444 62.764 -2.185 1.00 40.01 O +ATOM 692 H GLU M 50 -50.683 62.248 -6.639 1.00 40.91 H +ATOM 693 HA GLU M 50 -51.839 59.957 -5.139 1.00 40.14 H +ATOM 694 HB3 GLU M 50 -54.005 61.431 -5.484 1.00 39.90 H +ATOM 695 HB2 GLU M 50 -52.876 62.719 -5.704 1.00 39.90 H +ATOM 696 HG3 GLU M 50 -51.823 62.080 -3.472 1.00 40.76 H +ATOM 697 HG2 GLU M 50 -53.136 60.949 -3.251 1.00 40.76 H +ATOM 698 N ILE M 51 -53.092 58.922 -6.983 1.00 37.73 N +ATOM 699 CA ILE M 51 -53.687 58.191 -8.093 1.00 37.49 C +ATOM 700 C ILE M 51 -55.183 57.988 -7.855 1.00 38.33 C +ATOM 701 O ILE M 51 -55.598 57.603 -6.756 1.00 38.66 O +ATOM 702 CB ILE M 51 -52.997 56.804 -8.296 1.00 37.30 C +ATOM 703 CG1 ILE M 51 -51.482 56.950 -8.518 1.00 32.42 C +ATOM 704 CG2 ILE M 51 -53.638 56.034 -9.441 1.00 36.90 C +ATOM 705 CD1 ILE M 51 -51.076 57.669 -9.816 1.00 21.70 C +ATOM 706 H ILE M 51 -53.069 58.466 -6.082 1.00 37.73 H +ATOM 707 HA ILE M 51 -53.558 58.778 -9.002 1.00 37.49 H +ATOM 708 HB ILE M 51 -53.144 56.225 -7.384 1.00 37.30 H +ATOM 709 HG13 ILE M 51 -51.017 55.964 -8.491 1.00 32.42 H +ATOM 710 HG12 ILE M 51 -51.041 57.468 -7.666 1.00 32.42 H +ATOM 711 HG21 ILE M 51 -53.137 55.073 -9.559 1.00 36.90 H +ATOM 712 HG22 ILE M 51 -54.693 55.869 -9.223 1.00 36.90 H +ATOM 713 HG23 ILE M 51 -53.544 56.608 -10.363 1.00 36.90 H +ATOM 714 HD11 ILE M 51 -49.989 57.721 -9.879 1.00 21.70 H +ATOM 715 HD12 ILE M 51 -51.463 57.118 -10.673 1.00 21.70 H +ATOM 716 HD13 ILE M 51 -51.488 58.678 -9.817 1.00 21.70 H +ATOM 717 N CYS M 52 -55.983 58.247 -8.888 1.00 38.00 N +ATOM 718 CA CYS M 52 -57.411 57.932 -8.864 1.00 37.80 C +ATOM 719 C CYS M 52 -57.636 56.454 -9.170 1.00 36.89 C +ATOM 720 O CYS M 52 -57.080 55.922 -10.129 1.00 35.70 O +ATOM 721 CB CYS M 52 -58.170 58.798 -9.870 1.00 37.19 C +ATOM 722 SG CYS M 52 -58.173 60.553 -9.472 1.00 45.51 S +ATOM 723 H CYS M 52 -55.608 58.674 -9.723 1.00 38.00 H +ATOM 724 HA CYS M 52 -57.796 58.142 -7.866 1.00 37.80 H +ATOM 725 HB3 CYS M 52 -59.198 58.444 -9.949 1.00 37.19 H +ATOM 726 HB2 CYS M 52 -57.746 58.654 -10.864 1.00 37.19 H +ATOM 727 N ALA M 53 -58.452 55.797 -8.352 1.00 37.59 N +ATOM 728 CA ALA M 53 -58.741 54.374 -8.532 1.00 39.26 C +ATOM 729 C ALA M 53 -60.238 54.081 -8.464 1.00 40.52 C +ATOM 730 O ALA M 53 -60.982 54.780 -7.777 1.00 40.26 O +ATOM 731 CB ALA M 53 -57.981 53.540 -7.512 1.00 38.10 C +ATOM 732 H ALA M 53 -58.891 56.280 -7.581 1.00 37.59 H +ATOM 733 HA ALA M 53 -58.391 54.087 -9.523 1.00 39.26 H +ATOM 734 HB1 ALA M 53 -58.209 52.485 -7.662 1.00 38.10 H +ATOM 735 HB2 ALA M 53 -56.910 53.701 -7.636 1.00 38.10 H +ATOM 736 HB3 ALA M 53 -58.278 53.836 -6.506 1.00 38.10 H +ATOM 737 N ASP M 54 -60.659 53.042 -9.184 1.00 42.42 N +ATOM 738 CA ASP M 54 -62.060 52.638 -9.262 1.00 44.93 C +ATOM 739 C ASP M 54 -62.479 51.842 -8.023 1.00 46.84 C +ATOM 740 O ASP M 54 -61.970 50.742 -7.798 1.00 46.50 O +ATOM 741 CB ASP M 54 -62.294 51.801 -10.525 1.00 45.53 C +ATOM 742 CG ASP M 54 -63.769 51.643 -10.873 1.00 46.84 C +ATOM 743 OD1 ASP M 54 -64.612 51.557 -9.955 1.00 67.14 O +ATOM 744 OD2 ASP M 54 -64.086 51.606 -12.079 1.00 53.00 O +ATOM 745 H ASP M 54 -59.996 52.491 -9.711 1.00 42.42 H +ATOM 746 HA ASP M 54 -62.676 53.535 -9.322 1.00 44.93 H +ATOM 747 HB3 ASP M 54 -61.845 50.816 -10.395 1.00 45.53 H +ATOM 748 HB2 ASP M 54 -61.771 52.259 -11.365 1.00 45.53 H +ATOM 749 N PRO M 55 -63.409 52.394 -7.214 1.00 48.33 N +ATOM 750 CA PRO M 55 -63.866 51.675 -6.020 1.00 49.51 C +ATOM 751 C PRO M 55 -64.584 50.358 -6.335 1.00 50.93 C +ATOM 752 O PRO M 55 -64.638 49.476 -5.482 1.00 51.27 O +ATOM 753 CB PRO M 55 -64.818 52.669 -5.343 1.00 48.90 C +ATOM 754 CG PRO M 55 -65.219 53.621 -6.408 1.00 48.47 C +ATOM 755 CD PRO M 55 -64.075 53.703 -7.361 1.00 47.92 C +ATOM 756 HA PRO M 55 -63.017 51.480 -5.365 1.00 49.51 H +ATOM 757 HB3 PRO M 55 -64.283 53.206 -4.560 1.00 48.90 H +ATOM 758 HB2 PRO M 55 -65.699 52.138 -4.982 1.00 48.90 H +ATOM 759 HG3 PRO M 55 -65.396 54.603 -5.969 1.00 48.47 H +ATOM 760 HG2 PRO M 55 -66.096 53.235 -6.927 1.00 48.47 H +ATOM 761 HD2 PRO M 55 -64.459 53.800 -8.377 1.00 47.92 H +ATOM 762 HD3 PRO M 55 -63.394 54.491 -7.040 1.00 47.92 H +ATOM 763 N LYS M 56 -65.123 50.233 -7.546 1.00 51.77 N +ATOM 764 CA LYS M 56 -65.791 49.002 -7.975 1.00 52.88 C +ATOM 765 C LYS M 56 -64.784 47.902 -8.341 1.00 54.00 C +ATOM 766 O LYS M 56 -65.141 46.722 -8.403 1.00 54.56 O +ATOM 767 CB LYS M 56 -66.733 49.279 -9.154 1.00 52.59 C +ATOM 768 CG LYS M 56 -67.752 50.400 -8.908 1.00 55.60 C +ATOM 769 CD LYS M 56 -68.685 50.614 -10.104 1.00 72.65 C +ATOM 770 CE LYS M 56 -67.975 51.241 -11.306 1.00 83.06 C +ATOM 771 NZ LYS M 56 -67.534 52.641 -11.045 1.00114.57 N +ATOM 772 H LYS M 56 -65.078 51.001 -8.200 1.00 51.77 H +ATOM 773 HA LYS M 56 -66.394 48.640 -7.142 1.00 52.88 H +ATOM 774 HB3 LYS M 56 -67.261 48.362 -9.417 1.00 52.59 H +ATOM 775 HB2 LYS M 56 -66.143 49.515 -10.040 1.00 52.59 H +ATOM 776 HG3 LYS M 56 -67.224 51.328 -8.690 1.00 55.60 H +ATOM 777 HG2 LYS M 56 -68.344 50.164 -8.024 1.00 55.60 H +ATOM 778 HD3 LYS M 56 -69.519 51.249 -9.804 1.00 72.65 H +ATOM 779 HD2 LYS M 56 -69.121 49.659 -10.398 1.00 72.65 H +ATOM 780 HE3 LYS M 56 -68.641 51.226 -12.169 1.00 83.06 H +ATOM 781 HE2 LYS M 56 -67.111 50.633 -11.574 1.00 83.06 H +ATOM 782 HZ1 LYS M 56 -66.792 52.639 -10.360 1.00114.57 H +ATOM 783 HZ2 LYS M 56 -67.198 53.054 -11.903 1.00114.57 H +ATOM 784 HZ3 LYS M 56 -68.313 53.180 -10.695 1.00114.57 H +ATOM 785 N GLN M 57 -63.535 48.300 -8.581 1.00 53.86 N +ATOM 786 CA GLN M 57 -62.463 47.385 -8.978 1.00 52.94 C +ATOM 787 C GLN M 57 -61.900 46.639 -7.766 1.00 52.94 C +ATOM 788 O GLN M 57 -61.734 47.219 -6.693 1.00 53.16 O +ATOM 789 CB GLN M 57 -61.359 48.160 -9.700 1.00 52.85 C +ATOM 790 CG GLN M 57 -60.729 47.437 -10.884 1.00 52.07 C +ATOM 791 CD GLN M 57 -60.000 48.388 -11.824 1.00134.91 C +ATOM 792 OE1 GLN M 57 -58.789 48.272 -12.028 1.00 61.45 O +ATOM 793 NE2 GLN M 57 -60.736 49.335 -12.402 1.00 44.12 N +ATOM 794 H GLN M 57 -63.290 49.276 -8.492 1.00 53.86 H +ATOM 795 HA GLN M 57 -62.877 46.652 -9.670 1.00 52.94 H +ATOM 796 HB3 GLN M 57 -60.581 48.428 -8.986 1.00 52.85 H +ATOM 797 HB2 GLN M 57 -61.751 49.121 -10.032 1.00 52.85 H +ATOM 798 HG3 GLN M 57 -61.503 46.904 -11.436 1.00 52.07 H +ATOM 799 HG2 GLN M 57 -60.032 46.683 -10.519 1.00 52.07 H +ATOM 800 HE22 GLN M 57 -60.305 49.994 -13.035 1.00 44.12 H +ATOM 801 HE21 GLN M 57 -61.725 49.395 -12.208 1.00 44.12 H +ATOM 802 N LYS M 58 -61.611 45.352 -7.955 1.00 53.27 N +ATOM 803 CA LYS M 58 -61.295 44.424 -6.860 1.00 53.55 C +ATOM 804 C LYS M 58 -60.015 44.739 -6.070 1.00 52.54 C +ATOM 805 O LYS M 58 -60.047 44.791 -4.839 1.00 51.82 O +ATOM 806 CB LYS M 58 -61.260 42.984 -7.394 1.00 54.35 C +ATOM 807 CG LYS M 58 -61.567 41.899 -6.361 1.00 59.60 C +ATOM 808 CD LYS M 58 -60.301 41.272 -5.790 1.00 61.60 C +ATOM 809 CE LYS M 58 -60.635 40.069 -4.917 1.00141.65 C +ATOM 810 NZ LYS M 58 -59.452 39.585 -4.147 1.00 56.57 N +ATOM 811 H LYS M 58 -61.602 44.968 -8.889 1.00 53.27 H +ATOM 812 HA LYS M 58 -62.123 44.478 -6.153 1.00 53.55 H +ATOM 813 HB3 LYS M 58 -60.286 42.789 -7.842 1.00 54.35 H +ATOM 814 HB2 LYS M 58 -61.954 42.893 -8.230 1.00 54.35 H +ATOM 815 HG3 LYS M 58 -62.180 41.124 -6.821 1.00 59.60 H +ATOM 816 HG2 LYS M 58 -62.157 42.327 -5.550 1.00 59.60 H +ATOM 817 HD3 LYS M 58 -59.765 42.013 -5.197 1.00 61.60 H +ATOM 818 HD2 LYS M 58 -59.651 40.958 -6.607 1.00 61.60 H +ATOM 819 HE3 LYS M 58 -61.015 39.262 -5.543 1.00141.65 H +ATOM 820 HE2 LYS M 58 -61.434 40.334 -4.225 1.00141.65 H +ATOM 821 HZ1 LYS M 58 -59.115 40.324 -3.547 1.00 56.57 H +ATOM 822 HZ2 LYS M 58 -59.718 38.790 -3.584 1.00 56.57 H +ATOM 823 HZ3 LYS M 58 -58.721 39.313 -4.788 1.00 56.57 H +ATOM 824 N TRP M 59 -58.903 44.945 -6.776 1.00 51.79 N +ATOM 825 CA TRP M 59 -57.605 45.229 -6.146 1.00 50.11 C +ATOM 826 C TRP M 59 -57.625 46.511 -5.304 1.00 49.23 C +ATOM 827 O TRP M 59 -56.828 46.662 -4.374 1.00 48.50 O +ATOM 828 CB TRP M 59 -56.503 45.321 -7.206 1.00 50.25 C +ATOM 829 CG TRP M 59 -56.633 46.532 -8.087 1.00 51.79 C +ATOM 830 CD1 TRP M 59 -57.409 46.654 -9.204 1.00 35.04 C +ATOM 831 CD2 TRP M 59 -55.967 47.791 -7.922 1.00 16.70 C +ATOM 832 NE1 TRP M 59 -57.269 47.909 -9.745 1.00 43.65 N +ATOM 833 CE2 TRP M 59 -56.390 48.627 -8.979 1.00 23.54 C +ATOM 834 CE3 TRP M 59 -55.055 48.293 -6.984 1.00 28.56 C +ATOM 835 CZ2 TRP M 59 -55.931 49.939 -9.125 1.00 28.07 C +ATOM 836 CZ3 TRP M 59 -54.599 49.598 -7.130 1.00 43.94 C +ATOM 837 CH2 TRP M 59 -55.039 50.405 -8.193 1.00 27.64 C +ATOM 838 H TRP M 59 -58.931 44.909 -7.785 1.00 51.79 H +ATOM 839 HA TRP M 59 -57.365 44.397 -5.484 1.00 50.11 H +ATOM 840 HB3 TRP M 59 -56.517 44.422 -7.822 1.00 50.25 H +ATOM 841 HB2 TRP M 59 -55.529 45.333 -6.716 1.00 50.25 H +ATOM 842 HD1 TRP M 59 -58.013 45.822 -9.535 1.00 35.04 H +ATOM 843 HE1 TRP M 59 -57.781 48.159 -10.579 1.00 43.65 H +ATOM 844 HE3 TRP M 59 -54.721 47.669 -6.168 1.00 28.56 H +ATOM 845 HZ2 TRP M 59 -56.279 50.545 -9.949 1.00 28.07 H +ATOM 846 HZ3 TRP M 59 -53.895 50.007 -6.420 1.00 43.94 H +ATOM 847 HH2 TRP M 59 -54.659 51.413 -8.266 1.00 27.64 H +ATOM 848 N VAL M 60 -58.538 47.422 -5.643 1.00 48.10 N +ATOM 849 CA VAL M 60 -58.728 48.664 -4.900 1.00 46.58 C +ATOM 850 C VAL M 60 -59.324 48.379 -3.523 1.00 47.68 C +ATOM 851 O VAL M 60 -58.876 48.952 -2.529 1.00 48.19 O +ATOM 852 CB VAL M 60 -59.618 49.663 -5.674 1.00 46.18 C +ATOM 853 CG1 VAL M 60 -59.779 50.961 -4.899 1.00 40.12 C +ATOM 854 CG2 VAL M 60 -59.029 49.940 -7.045 1.00 43.67 C +ATOM 855 H VAL M 60 -59.134 47.266 -6.444 1.00 48.10 H +ATOM 856 HA VAL M 60 -57.750 49.124 -4.756 1.00 46.58 H +ATOM 857 HB VAL M 60 -60.603 49.216 -5.806 1.00 46.18 H +ATOM 858 HG11 VAL M 60 -60.409 51.647 -5.465 1.00 40.12 H +ATOM 859 HG12 VAL M 60 -60.243 50.754 -3.935 1.00 40.12 H +ATOM 860 HG13 VAL M 60 -58.800 51.414 -4.741 1.00 40.12 H +ATOM 861 HG21 VAL M 60 -59.666 50.645 -7.579 1.00 43.67 H +ATOM 862 HG22 VAL M 60 -58.031 50.365 -6.933 1.00 43.67 H +ATOM 863 HG23 VAL M 60 -58.966 49.009 -7.609 1.00 43.67 H +ATOM 864 N GLN M 61 -60.327 47.499 -3.474 1.00 48.22 N +ATOM 865 CA GLN M 61 -60.944 47.083 -2.209 1.00 49.07 C +ATOM 866 C GLN M 61 -59.894 46.490 -1.276 1.00 50.09 C +ATOM 867 O GLN M 61 -59.777 46.905 -0.123 1.00 50.11 O +ATOM 868 CB GLN M 61 -62.060 46.049 -2.423 1.00 48.54 C +ATOM 869 CG GLN M 61 -62.801 46.122 -3.755 1.00 53.14 C +ATOM 870 CD GLN M 61 -63.939 47.126 -3.775 1.00144.84 C +ATOM 871 OE1 GLN M 61 -63.991 48.059 -2.970 1.00 35.27 O +ATOM 872 NE2 GLN M 61 -64.866 46.936 -4.709 1.00 53.04 N +ATOM 873 H GLN M 61 -60.687 47.095 -4.327 1.00 48.22 H +ATOM 874 HA GLN M 61 -61.375 47.962 -1.730 1.00 49.07 H +ATOM 875 HB3 GLN M 61 -62.779 46.123 -1.607 1.00 48.54 H +ATOM 876 HB2 GLN M 61 -61.651 45.047 -2.294 1.00 48.54 H +ATOM 877 HG3 GLN M 61 -63.186 45.134 -4.009 1.00 53.14 H +ATOM 878 HG2 GLN M 61 -62.094 46.361 -4.549 1.00 53.14 H +ATOM 879 HE22 GLN M 61 -65.651 47.568 -4.778 1.00 53.04 H +ATOM 880 HE21 GLN M 61 -64.785 46.160 -5.350 1.00 53.04 H +ATOM 881 N ASP M 62 -59.137 45.521 -1.792 1.00 51.80 N +ATOM 882 CA ASP M 62 -58.131 44.794 -1.010 1.00 54.28 C +ATOM 883 C ASP M 62 -56.962 45.667 -0.569 1.00 54.55 C +ATOM 884 O ASP M 62 -56.375 45.433 0.488 1.00 55.23 O +ATOM 885 CB ASP M 62 -57.609 43.582 -1.787 1.00 55.11 C +ATOM 886 CG ASP M 62 -58.649 42.489 -1.934 1.00 57.82 C +ATOM 887 OD1 ASP M 62 -59.059 41.899 -0.910 1.00101.64 O +ATOM 888 OD2 ASP M 62 -59.058 42.219 -3.079 1.00117.24 O +ATOM 889 H ASP M 62 -59.244 45.259 -2.762 1.00 51.80 H +ATOM 890 HA ASP M 62 -58.621 44.421 -0.110 1.00 54.28 H +ATOM 891 HB3 ASP M 62 -56.730 43.180 -1.283 1.00 55.11 H +ATOM 892 HB2 ASP M 62 -57.276 43.901 -2.775 1.00 55.11 H +ATOM 893 N SER M 63 -56.631 46.668 -1.382 1.00 54.27 N +ATOM 894 CA SER M 63 -55.616 47.647 -1.011 1.00 53.67 C +ATOM 895 C SER M 63 -56.128 48.516 0.129 1.00 53.02 C +ATOM 896 O SER M 63 -55.394 48.791 1.078 1.00 52.91 O +ATOM 897 CB SER M 63 -55.218 48.508 -2.212 1.00 53.92 C +ATOM 898 OG SER M 63 -54.591 47.724 -3.214 1.00 51.44 O +ATOM 899 H SER M 63 -57.086 46.762 -2.279 1.00 54.27 H +ATOM 900 HA SER M 63 -54.732 47.111 -0.664 1.00 53.67 H +ATOM 901 HB3 SER M 63 -54.536 49.293 -1.886 1.00 53.92 H +ATOM 902 HB2 SER M 63 -56.106 48.985 -2.627 1.00 53.92 H +ATOM 903 HG SER M 63 -55.260 47.269 -3.730 1.00 51.44 H +ATOM 904 N MET M 64 -57.387 48.942 0.025 1.00 53.05 N +ATOM 905 CA MET M 64 -58.022 49.791 1.034 1.00 53.07 C +ATOM 906 C MET M 64 -57.994 49.189 2.435 1.00 54.66 C +ATOM 907 O MET M 64 -57.525 49.833 3.373 1.00 55.69 O +ATOM 908 CB MET M 64 -59.457 50.141 0.638 1.00 52.62 C +ATOM 909 CG MET M 64 -59.563 51.285 -0.350 1.00 49.82 C +ATOM 910 SD MET M 64 -61.251 51.878 -0.558 1.00 48.73 S +ATOM 911 CE MET M 64 -61.989 50.555 -1.511 1.00 58.99 C +ATOM 912 H MET M 64 -57.944 48.680 -0.775 1.00 53.05 H +ATOM 913 HA MET M 64 -57.460 50.724 1.072 1.00 53.07 H +ATOM 914 HB3 MET M 64 -60.030 50.382 1.533 1.00 52.62 H +ATOM 915 HB2 MET M 64 -59.943 49.258 0.222 1.00 52.62 H +ATOM 916 HG3 MET M 64 -59.169 50.967 -1.315 1.00 49.82 H +ATOM 917 HG2 MET M 64 -58.928 52.108 -0.021 1.00 49.82 H +ATOM 918 HE1 MET M 64 -63.034 50.790 -1.712 1.00 58.99 H +ATOM 919 HE2 MET M 64 -61.454 50.444 -2.454 1.00 58.99 H +ATOM 920 HE3 MET M 64 -61.928 49.624 -0.948 1.00 58.99 H +ATOM 921 N ASP M 65 -58.489 47.961 2.582 1.00 55.79 N +ATOM 922 CA ASP M 65 -58.508 47.320 3.902 1.00 57.41 C +ATOM 923 C ASP M 65 -57.166 46.724 4.347 1.00 57.92 C +ATOM 924 O ASP M 65 -56.992 46.423 5.531 1.00 59.11 O +ATOM 925 CB ASP M 65 -59.675 46.325 4.076 1.00 57.70 C +ATOM 926 CG ASP M 65 -60.129 45.702 2.773 1.00 59.17 C +ATOM 927 OD1 ASP M 65 -59.334 44.967 2.151 1.00 92.11 O +ATOM 928 OD2 ASP M 65 -61.286 45.951 2.371 1.00 70.57 O +ATOM 929 H ASP M 65 -58.855 47.465 1.782 1.00 55.79 H +ATOM 930 HA ASP M 65 -58.711 48.125 4.608 1.00 57.41 H +ATOM 931 HB3 ASP M 65 -60.517 46.833 4.547 1.00 57.70 H +ATOM 932 HB2 ASP M 65 -59.379 45.538 4.770 1.00 57.70 H +ATOM 933 N HIS M 66 -56.225 46.552 3.418 1.00 57.65 N +ATOM 934 CA HIS M 66 -54.848 46.247 3.813 1.00 57.37 C +ATOM 935 C HIS M 66 -54.267 47.476 4.505 1.00 57.91 C +ATOM 936 O HIS M 66 -53.611 47.366 5.546 1.00 58.57 O +ATOM 937 CB HIS M 66 -53.964 45.844 2.627 1.00 56.69 C +ATOM 938 CG HIS M 66 -52.511 45.723 2.980 1.00 56.68 C +ATOM 939 ND1 HIS M 66 -51.631 46.782 2.891 1.00 64.84 N +ATOM 940 CD2 HIS M 66 -51.786 44.670 3.424 1.00 64.20 C +ATOM 941 CE1 HIS M 66 -50.427 46.385 3.264 1.00 56.01 C +ATOM 942 NE2 HIS M 66 -50.494 45.108 3.593 1.00 66.08 N +ATOM 943 H HIS M 66 -56.461 46.632 2.439 1.00 57.65 H +ATOM 944 HA HIS M 66 -54.867 45.424 4.527 1.00 57.37 H +ATOM 945 HB3 HIS M 66 -54.082 46.572 1.824 1.00 56.69 H +ATOM 946 HB2 HIS M 66 -54.317 44.897 2.218 1.00 56.69 H +ATOM 947 HD1 HIS M 66 -51.957 47.685 2.577 1.00 64.84 H +ATOM 948 HD2 HIS M 66 -52.262 43.712 3.576 1.00 64.20 H +ATOM 949 HE1 HIS M 66 -49.603 47.083 3.258 1.00 56.01 H +ATOM 950 N LEU M 67 -54.517 48.642 3.910 1.00 57.60 N +ATOM 951 CA LEU M 67 -54.058 49.921 4.445 1.00 57.03 C +ATOM 952 C LEU M 67 -54.656 50.238 5.815 1.00 57.15 C +ATOM 953 O LEU M 67 -53.992 50.845 6.658 1.00 56.92 O +ATOM 954 CB LEU M 67 -54.364 51.051 3.458 1.00 56.62 C +ATOM 955 CG LEU M 67 -53.433 51.173 2.251 1.00 51.96 C +ATOM 956 CD1 LEU M 67 -54.071 52.026 1.170 1.00 79.88 C +ATOM 957 CD2 LEU M 67 -52.077 51.734 2.659 1.00 19.82 C +ATOM 958 H LEU M 67 -55.046 48.667 3.050 1.00 57.60 H +ATOM 959 HA LEU M 67 -52.976 49.864 4.560 1.00 57.03 H +ATOM 960 HB3 LEU M 67 -54.384 52.000 3.994 1.00 56.62 H +ATOM 961 HB2 LEU M 67 -55.392 50.955 3.110 1.00 56.62 H +ATOM 962 HG LEU M 67 -53.276 50.174 1.844 1.00 51.96 H +ATOM 963 HD11 LEU M 67 -53.394 52.101 0.319 1.00 79.88 H +ATOM 964 HD12 LEU M 67 -55.007 51.568 0.850 1.00 79.88 H +ATOM 965 HD13 LEU M 67 -54.271 53.022 1.564 1.00 79.88 H +ATOM 966 HD21 LEU M 67 -51.436 51.810 1.781 1.00 19.82 H +ATOM 967 HD22 LEU M 67 -52.210 52.723 3.098 1.00 19.82 H +ATOM 968 HD23 LEU M 67 -51.614 51.071 3.390 1.00 19.82 H +ATOM 969 N ASP M 68 -55.905 49.824 6.025 1.00 57.15 N +ATOM 970 CA ASP M 68 -56.591 50.003 7.304 1.00 57.32 C +ATOM 971 C ASP M 68 -55.897 49.256 8.447 1.00 58.05 C +ATOM 972 O ASP M 68 -55.570 49.858 9.474 1.00 58.51 O +ATOM 973 CB ASP M 68 -58.058 49.566 7.195 1.00 56.73 C +ATOM 974 CG ASP M 68 -58.874 50.460 6.274 1.00 56.00 C +ATOM 975 OD1 ASP M 68 -58.578 51.672 6.182 1.00 45.76 O +ATOM 976 OD2 ASP M 68 -59.819 49.946 5.638 1.00 48.94 O +ATOM 977 H ASP M 68 -56.416 49.366 5.284 1.00 57.15 H +ATOM 978 HA ASP M 68 -56.577 51.066 7.544 1.00 57.32 H +ATOM 979 HB3 ASP M 68 -58.509 49.561 8.187 1.00 56.73 H +ATOM 980 HB2 ASP M 68 -58.104 48.538 6.836 1.00 56.73 H +ATOM 981 N LYS M 69 -55.677 47.953 8.259 1.00 57.86 N +ATOM 982 CA LYS M 69 -55.074 47.083 9.277 1.00 57.44 C +ATOM 983 C LYS M 69 -53.713 47.574 9.775 1.00 56.95 C +ATOM 984 O LYS M 69 -53.003 48.298 9.076 1.00 56.62 O +ATOM 985 CB LYS M 69 -54.963 45.653 8.756 1.00 0.00 C +ATOM 986 CG LYS M 69 -54.478 44.658 9.814 1.00 0.00 C +ATOM 987 CD LYS M 69 -54.494 43.192 9.363 1.00 0.00 C +ATOM 988 CE LYS M 69 -53.403 42.805 8.356 1.00 0.00 C +ATOM 989 NZ LYS M 69 -52.056 42.766 8.952 1.00 0.00 N +ATOM 990 H LYS M 69 -55.929 47.520 7.382 1.00 57.86 H +ATOM 991 HA LYS M 69 -55.748 47.067 10.133 1.00 57.44 H +ATOM 992 HXT LYS M 69 -53.378 47.275 10.757 1.00 56.95 H +ATOM 993 HB2 LYS M 69 -55.940 45.315 8.411 1.00 0.00 H +ATOM 994 HB3 LYS M 69 -54.256 45.622 7.927 1.00 0.00 H +ATOM 995 HG2 LYS M 69 -53.450 44.893 10.090 1.00 0.00 H +ATOM 996 HG3 LYS M 69 -55.115 44.725 10.696 1.00 0.00 H +ATOM 997 HD2 LYS M 69 -54.361 42.543 10.228 1.00 0.00 H +ATOM 998 HD3 LYS M 69 -55.449 42.969 8.886 1.00 0.00 H +ATOM 999 HE2 LYS M 69 -53.614 41.814 7.953 1.00 0.00 H +ATOM 1000 HE3 LYS M 69 -53.384 43.530 7.543 1.00 0.00 H +ATOM 1001 HZ1 LYS M 69 -51.760 43.706 9.176 1.00 0.00 H +ATOM 1002 HZ2 LYS M 69 -52.076 42.210 9.794 1.00 0.00 H +ATOM 1003 HZ3 LYS M 69 -51.408 42.358 8.294 1.00 0.00 H +TER 1004 LYS M 69 +END diff --git a/test/PDB/BondsRestoring/ALA_3.mae b/test/PDB/BondsRestoring/ALA_3.mae new file mode 100644 index 0000000..803b4bb --- /dev/null +++ b/test/PDB/BondsRestoring/ALA_3.mae @@ -0,0 +1,306 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + ::: + Structure + Structure + 0 + 272 + ligprep_2 + 25.4914207458496 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 254 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + m_depend[17] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 10 s_st_Chirality_1 + 4 10 r_epik_Ionization_Penalty + 5 10 r_epik_Ionization_Penalty_Charging + 6 10 r_epik_Ionization_Penalty_Neutral + 7 10 r_epik_State_Penalty + 8 10 i_epik_Tot_Q + 9 10 s_st_Chirality_2 + 10 10 s_st_Chirality_3 + 11 20 b_mmod_Minimization_Converged-OPLS-2005 + 12 20 r_mmod_RMS_Derivative-OPLS-2005 + 13 20 i_mmod_Times_Found-OPLS-2005 + 14 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 15 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 16 20 i_mmod_Conformation-OPLS-2005 + 17 10 i_mmod_Serial_Number-OPLS-2005 + ::: + } + m_atom[33] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 A A 75 -0.50000 -0.50000 "ALA " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 3 17.248524 -5.500628 1.114095 702 A A 10 -0.18000 -0.18000 "ALA " " CB " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.67 -16.454 0.566 -2.916 0 -2.086 0 0 14.912 0 0.145 4.195 -0.18 1.975 1.75 -0.18 1.496 0 7 3 7 19 1 3 2 -1 <> <> + 3 32 17.252295 -5.273120 3.576736 702 A A 43 -0.30000 -0.30000 "ALA " " N " " " 7 1 3 1 5757FF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 3 -1 <> <> + 4 3 16.468061 -5.032000 2.351712 702 A A 10 0.25000 0.25000 "ALA " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 4 -1 <> <> + 5 2 15.106278 -5.729636 2.433057 702 A A 10 0.50000 0.50000 "ALA " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 5 -1 <> <> + 6 25 14.093802 -5.132405 1.779119 703 A A 38 -0.50000 -0.50000 "ALA " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 6 -1 <> <> + 7 3 12.691092 -5.556884 1.686621 703 A A 10 0.14000 0.14000 "ALA " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 7 -1 <> <> + 8 2 11.838035 -5.066554 2.867123 703 A A 10 0.50000 0.50000 "ALA " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 8 -1 <> <> + 9 15 12.356370 -4.855328 3.963740 703 A A 75 -0.50000 -0.50000 "ALA " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 9 -1 -1.677 0.746 + 10 3 12.515299 -7.054765 1.364177 703 A A 10 -0.18000 -0.18000 "ALA " " CB " " g1" 6 0 3 1 1EE11E "C16" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 16 3 16 <> <> <> 10 -1 <> <> + 11 25 10.529949 -4.890188 2.610446 704 A A 38 -0.50000 -0.50000 "ALA " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 11 -1 <> <> + 12 3 9.475121 -4.435355 3.520735 704 A A 10 0.04000 0.04000 "ALA " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 12 -1 <> <> + 13 2 9.393844 -2.904178 3.567672 704 A A 10 0.70000 0.70000 "ALA " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 13 -1 <> <> + 14 15 8.706856 -2.346088 2.683930 704 A A 75 -0.80000 -0.80000 "ALA " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 14 -1 <> <> + 15 3 9.479252 -5.139179 4.894444 704 A A 10 -0.18000 -0.18000 "ALA " " CB " " g1" 6 0 3 1 1EE11E "C26" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 26 3 26 <> <> <> 15 -1 <> <> + 16 18 10.030686 -2.315400 4.468878 704 X A 70 -0.80000 -0.80000 "ALA " "OXT " " n2" 8 -1 3 1 FF2F2F "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 16 -1 3.647 0.775 + 17 41 16.692080 -5.303613 0.196715 702 A A 21 0.06000 0.06000 "ALA " " HB1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 17 -1 <> <> + 18 41 18.203449 -4.980567 1.031668 702 A A 21 0.06000 0.06000 "ALA " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 18 -1 <> <> + 19 41 17.455921 -6.571126 1.151605 702 A A 21 0.06000 0.06000 "ALA " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 19 -1 <> <> + 20 44 16.736538 -4.927325 4.373555 702 A A 21 0.33000 0.33000 "ALA " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 20 -1 7.641 0.791 + 21 44 17.394087 -6.267655 3.683649 702 A A 21 0.33000 0.33000 "ALA " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 21 -1 7.641 0.791 + 22 41 16.304340 -3.955510 2.281420 702 A A 21 0.06000 0.06000 "ALA " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 22 -1 <> <> + 23 43 14.311194 -4.272661 1.296478 703 A A 21 0.30000 0.30000 "ALA " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 23 -1 10.426 0.746 + 24 41 12.319997 -5.017059 0.814122 703 A A 21 0.06000 0.06000 "ALA " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 24 -1 <> <> + 25 41 11.480911 -7.275798 1.099127 703 A A 21 0.06000 0.06000 "ALA " " HB1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 25 -1 <> <> + 26 41 13.137289 -7.352938 0.519739 703 A A 21 0.06000 0.06000 "ALA " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 26 -1 <> <> + 27 41 12.768546 -7.690979 2.212181 703 A A 21 0.06000 0.06000 "ALA " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 27 -1 <> <> + 28 43 10.225854 -5.076323 1.666369 704 A A 21 0.30000 0.30000 "ALA " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 28 -1 12.322 0.746 + 29 41 8.551949 -4.757203 3.036779 704 A A 21 0.06000 0.06000 "ALA " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 29 -1 <> <> + 30 41 8.580047 -4.887228 5.457279 704 A A 21 0.06000 0.06000 "ALA " " HB1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 30 -1 <> <> + 31 41 9.501137 -6.223250 4.781251 704 A A 21 0.06000 0.06000 "ALA " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 31 -1 <> <> + 32 41 10.330791 -4.847720 5.508967 704 A A 21 0.06000 0.06000 "ALA " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 32 -1 <> <> + 33 44 18.143618 -4.802897 3.515682 702 A A 21 0.33000 0.33000 "ALA " " H3 " " " 1 0 0 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> <> <> 7.641 0.791 + ::: + } + m_bond[32] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 5 2 3 3 + 2 2 4 1 3 3 + 3 2 17 1 3 3 + 4 2 18 1 3 3 + 5 2 19 1 3 3 + 6 3 4 1 3 3 + 7 3 20 1 3 3 + 8 3 21 1 3 3 + 9 3 33 1 1 1 + 10 4 5 1 3 3 + 11 4 22 1 3 3 + 12 5 6 1 3 3 + 13 6 7 1 3 3 + 14 6 23 1 3 3 + 15 7 8 1 3 3 + 16 7 10 1 3 3 + 17 7 24 1 3 3 + 18 8 9 2 3 3 + 19 8 11 1 3 3 + 20 10 25 1 3 3 + 21 10 26 1 3 3 + 22 10 27 1 3 3 + 23 11 12 1 3 3 + 24 11 28 1 3 3 + 25 12 13 1 3 3 + 26 12 15 1 3 3 + 27 12 29 1 3 3 + 28 13 14 2 3 3 + 29 13 16 1 3 3 + 30 15 30 1 3 3 + 31 15 31 1 3 3 + 32 15 32 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/ALA_3.pdb b/test/PDB/BondsRestoring/ALA_3.pdb new file mode 100644 index 0000000..289e5a7 --- /dev/null +++ b/test/PDB/BondsRestoring/ALA_3.pdb @@ -0,0 +1,59 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N ALA A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA ALA A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C ALA A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O ALA A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB ALA A 702 17.249 -5.501 1.114 1.00 38.67 C +ATOM 6 HB1 ALA A 702 16.692 -5.304 0.197 1.00 0.00 H +ATOM 7 HB2 ALA A 702 18.203 -4.981 1.032 1.00 0.00 H +ATOM 8 HB3 ALA A 702 17.456 -6.571 1.152 1.00 0.00 H +ATOM 9 H1 ALA A 702 16.737 -4.927 4.374 1.00 0.00 H +ATOM 10 H2 ALA A 702 17.394 -6.268 3.684 1.00 0.00 H +ATOM 11 HA ALA A 702 16.304 -3.956 2.281 1.00 0.00 H +ATOM 12 H3 ALA A 702 18.144 -4.803 3.516 1.00 0.00 H +ATOM 13 N ALA A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 14 CA ALA A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 15 C ALA A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 16 O ALA A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 17 CB ALA A 703 12.515 -7.055 1.364 1.00 0.00 C +ATOM 18 H ALA A 703 14.311 -4.273 1.296 1.00 0.00 H +ATOM 19 HA ALA A 703 12.320 -5.017 0.814 1.00 0.00 H +ATOM 20 HB1 ALA A 703 11.481 -7.276 1.099 1.00 0.00 H +ATOM 21 HB2 ALA A 703 13.137 -7.353 0.520 1.00 0.00 H +ATOM 22 HB3 ALA A 703 12.769 -7.691 2.212 1.00 0.00 H +ATOM 23 N ALA A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 24 CA ALA A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 25 C ALA A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 26 O ALA A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 27 CB ALA A 704 9.479 -5.139 4.894 1.00 0.00 C +ATOM 28 OXT ALA A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 29 H ALA A 704 10.226 -5.076 1.666 1.00 0.00 H +ATOM 30 HA ALA A 704 8.552 -4.757 3.037 1.00 0.00 H +ATOM 31 HB1 ALA A 704 8.580 -4.887 5.457 1.00 0.00 H +ATOM 32 HB2 ALA A 704 9.501 -6.223 4.781 1.00 0.00 H +ATOM 33 HB3 ALA A 704 10.331 -4.848 5.509 1.00 0.00 H +CONECT 25 28 +CONECT 28 25 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/ARG_3.mae b/test/PDB/BondsRestoring/ARG_3.mae new file mode 100644 index 0000000..fe11ac8 --- /dev/null +++ b/test/PDB/BondsRestoring/ARG_3.mae @@ -0,0 +1,411 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + ARG3 + Structure + 0 + 314 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[75] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 R A 75 -0.50000 -0.50000 "ARG " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 R A 38 -0.30000 -0.30000 "ARG " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 R A 10 0.25000 0.25000 "ARG " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 R A 10 0.50000 0.50000 "ARG " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 R A 38 -0.50000 -0.50000 "ARG " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 R A 10 0.14000 0.14000 "ARG " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 R A 10 0.50000 0.50000 "ARG " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 R A 75 -0.50000 -0.50000 "ARG " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 R A 38 -0.50000 -0.50000 "ARG " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 R A 10 0.04000 0.04000 "ARG " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 R A 10 0.70000 0.70000 "ARG " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 R A 75 -0.80000 -0.80000 "ARG " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "ARG " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 R A 21 0.00000 0.00000 "ARG " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 R A 21 0.00000 0.00000 "ARG " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 R A 21 0.00000 0.00000 "ARG " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 R A 21 0.00000 0.00000 "ARG " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 R A 21 0.00000 0.00000 "ARG " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 R A 21 0.00000 0.00000 "ARG " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 R A 21 0.00000 0.00000 "ARG " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 R A 21 0.00000 0.00000 "ARG " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 R A 2 0.00000 0.00000 "ARG " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 3 17.397051 -4.547987 -0.087131 702 R A 2 0.00000 0.00000 "ARG " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 3 18.599439 -3.605164 -0.139517 702 R A 2 0.00000 0.00000 "ARG " " CD " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 25 19.752509 -4.210628 -0.813255 702 R A 43 0.00000 0.00000 "ARG " " NE " " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 2 20.692375 -4.954652 -0.202030 702 R A 2 0.00000 0.00000 "ARG " " CZ " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 25 20.650239 -5.142985 1.134841 702 R A 43 0.00000 0.00000 "ARG " " NH1" " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 31 21.673445 -5.493062 -0.953799 702 R A 43 0.00000 0.00000 "ARG " " NH2" " " 7 1 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 18.268112 -5.735544 1.407208 702 R A 21 0.00000 0.00000 "ARG " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 16.766766 -6.385140 0.706406 702 R A 21 0.00000 0.00000 "ARG " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 17.469226 -5.134381 -1.003117 702 R A 21 0.00000 0.00000 "ARG " " HG2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 41 16.530420 -3.889449 -0.145256 702 R A 21 0.00000 0.00000 "ARG " " HG3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 41 18.328550 -2.699877 -0.682816 702 R A 21 0.00000 0.00000 "ARG " " HD2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 41 18.900822 -3.343159 0.874693 702 R A 21 0.00000 0.00000 "ARG " " HD3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 43 19.813501 -4.035992 -1.806171 702 R A 21 0.00000 0.00000 "ARG " " HE " " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 43 21.358258 -5.702383 1.588586 702 R A 21 0.00000 0.00000 "ARG " "HH12" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 43 19.910716 -4.724412 1.680734 702 R A 21 0.00000 0.00000 "ARG " "HH11" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 44 22.391227 -6.055660 -0.519780 702 R A 21 0.00000 0.00000 "ARG " "HH22" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 44 21.690650 -5.333823 -1.951019 702 R A 21 0.00000 0.00000 "ARG " "HH21" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 3 12.517151 -7.038987 1.367573 703 R A 2 0.00000 0.00000 "ARG " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 3 12.523493 -7.508250 -0.104838 703 R A 2 0.00000 0.00000 "ARG " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 3 13.852412 -7.901491 -0.750387 703 R A 2 0.00000 0.00000 "ARG " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 25 14.154636 -9.325998 -0.578568 703 R A 43 0.00000 0.00000 "ARG " " NE " " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 2 14.810089 -9.847868 0.474307 703 R A 2 0.00000 0.00000 "ARG " " CZ " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 25 15.295027 -9.041728 1.443555 703 R A 43 0.00000 0.00000 "ARG " " NH1" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 31 14.976008 -11.184694 0.528218 703 R A 43 0.00000 0.00000 "ARG " " NH2" " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 41 13.321876 -7.608218 1.832862 703 R A 21 0.00000 0.00000 "ARG " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 41 11.558151 -7.384222 1.753877 703 R A 21 0.00000 0.00000 "ARG " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 41 11.897034 -8.394370 -0.207010 703 R A 21 0.00000 0.00000 "ARG " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 41 12.134670 -6.713645 -0.741641 703 R A 21 0.00000 0.00000 "ARG " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 41 13.813909 -7.691495 -1.819274 703 R A 21 0.00000 0.00000 "ARG " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 41 14.660951 -7.328163 -0.296891 703 R A 21 0.00000 0.00000 "ARG " " HD3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 43 13.833119 -9.928700 -1.322530 703 R A 21 0.00000 0.00000 "ARG " " HE " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 43 15.786265 -9.438708 2.231712 703 R A 21 0.00000 0.00000 "ARG " "HH12" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 55 43 15.166399 -8.041962 1.380148 703 R A 21 0.00000 0.00000 "ARG " "HH11" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 56 44 15.464358 -11.601932 1.307658 703 R A 21 0.00000 0.00000 "ARG " "HH22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 57 44 14.611958 -11.768965 -0.210833 703 R A 21 0.00000 0.00000 "ARG " "HH21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 58 3 9.479205 -5.131189 4.878849 704 R A 2 0.00000 0.00000 "ARG " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 59 3 8.206955 -5.860725 5.366086 704 R A 2 0.00000 0.00000 "ARG " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 60 3 8.023058 -7.338513 5.020080 704 R A 2 0.00000 0.00000 "ARG " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 61 25 8.593441 -8.224105 6.040114 704 R A 43 0.00000 0.00000 "ARG " " NE " " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 62 2 9.868270 -8.654372 6.054058 704 R A 2 0.00000 0.00000 "ARG " " CZ " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 63 25 10.710975 -8.322763 5.051884 704 R A 43 0.00000 0.00000 "ARG " " NH1" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 64 31 10.273389 -9.426854 7.082013 704 R A 43 0.00000 0.00000 "ARG " " NH2" " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 65 41 10.250062 -5.901735 4.890567 704 R A 21 0.00000 0.00000 "ARG " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 66 41 9.684507 -4.400671 5.661342 704 R A 21 0.00000 0.00000 "ARG " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 67 41 8.162645 -5.827167 6.454667 704 R A 21 0.00000 0.00000 "ARG " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 68 41 7.325598 -5.371133 4.951829 704 R A 21 0.00000 0.00000 "ARG " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 69 41 6.959752 -7.562755 4.935252 704 R A 21 0.00000 0.00000 "ARG " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 70 41 8.516121 -7.554368 4.072243 704 R A 21 0.00000 0.00000 "ARG " " HD3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 71 43 7.955463 -8.511490 6.768465 704 R A 21 0.00000 0.00000 "ARG " " HE " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 72 43 11.666907 -8.648426 5.067309 704 R A 21 0.00000 0.00000 "ARG " "HH12" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 73 43 10.385172 -7.749142 4.287090 704 R A 21 0.00000 0.00000 "ARG " "HH11" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 74 44 11.225155 -9.763078 7.116563 704 R A 21 0.00000 0.00000 "ARG " "HH22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 75 44 9.625124 -9.669348 7.817573 704 R A 21 0.00000 0.00000 "ARG " "HH21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[74] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 40 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 58 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 29 1 3 3 + 26 22 30 1 3 3 + 27 23 24 1 3 3 + 28 23 31 1 3 3 + 29 23 32 1 3 3 + 30 24 25 1 3 3 + 31 24 33 1 3 3 + 32 24 34 1 3 3 + 33 25 26 1 3 3 + 34 25 35 1 3 3 + 35 26 27 1 3 3 + 36 26 28 2 3 3 + 37 27 36 1 3 3 + 38 27 37 1 3 3 + 39 28 38 1 3 3 + 40 28 39 1 3 3 + 41 40 41 1 3 3 + 42 40 47 1 3 3 + 43 40 48 1 3 3 + 44 41 42 1 3 3 + 45 41 49 1 3 3 + 46 41 50 1 3 3 + 47 42 43 1 3 3 + 48 42 51 1 3 3 + 49 42 52 1 3 3 + 50 43 44 1 3 3 + 51 43 53 1 3 3 + 52 44 45 1 3 3 + 53 44 46 2 3 3 + 54 45 54 1 3 3 + 55 45 55 1 3 3 + 56 46 56 1 3 3 + 57 46 57 1 3 3 + 58 58 59 1 3 3 + 59 58 65 1 3 3 + 60 58 66 1 3 3 + 61 59 60 1 3 3 + 62 59 67 1 3 3 + 63 59 68 1 3 3 + 64 60 61 1 3 3 + 65 60 69 1 3 3 + 66 60 70 1 3 3 + 67 61 62 1 3 3 + 68 61 71 1 3 3 + 69 62 63 1 3 3 + 70 62 64 2 3 3 + 71 63 72 1 3 3 + 72 63 73 1 3 3 + 73 64 74 1 3 3 + 74 64 75 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/ARG_3.pdb b/test/PDB/BondsRestoring/ARG_3.pdb new file mode 100644 index 0000000..cefdf9f --- /dev/null +++ b/test/PDB/BondsRestoring/ARG_3.pdb @@ -0,0 +1,101 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N ARG A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA ARG A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C ARG A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O ARG A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB ARG A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG ARG A 702 17.397 -4.548 -0.087 1.00 0.00 C +ATOM 7 CD ARG A 702 18.599 -3.605 -0.140 1.00 0.00 C +ATOM 8 NE ARG A 702 19.753 -4.211 -0.813 1.00 0.00 N +ATOM 9 CZ ARG A 702 20.692 -4.955 -0.202 1.00 0.00 C +ATOM 10 NH1 ARG A 702 20.650 -5.143 1.135 1.00 0.00 N +ATOM 11 NH2 ARG A 702 21.673 -5.493 -0.954 1.00 0.00 N1+ +ATOM 12 H1 ARG A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 13 H2 ARG A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 14 H3 ARG A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 15 HA ARG A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 16 HB2 ARG A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 17 HB3 ARG A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 18 HG2 ARG A 702 17.469 -5.134 -1.003 1.00 0.00 H +ATOM 19 HG3 ARG A 702 16.530 -3.889 -0.145 1.00 0.00 H +ATOM 20 HD2 ARG A 702 18.329 -2.700 -0.683 1.00 0.00 H +ATOM 21 HD3 ARG A 702 18.901 -3.343 0.875 1.00 0.00 H +ATOM 22 HE ARG A 702 19.814 -4.036 -1.806 1.00 0.00 H +ATOM 23 HH12 ARG A 702 21.358 -5.702 1.589 1.00 0.00 H +ATOM 24 HH11 ARG A 702 19.911 -4.724 1.681 1.00 0.00 H +ATOM 25 HH22 ARG A 702 22.391 -6.056 -0.520 1.00 0.00 H +ATOM 26 HH21 ARG A 702 21.691 -5.334 -1.951 1.00 0.00 H +ATOM 27 N ARG A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 28 CA ARG A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 29 C ARG A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 30 O ARG A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 31 CB ARG A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 32 CG ARG A 703 12.523 -7.508 -0.105 1.00 0.00 C +ATOM 33 CD ARG A 703 13.852 -7.901 -0.750 1.00 0.00 C +ATOM 34 NE ARG A 703 14.155 -9.326 -0.579 1.00 0.00 N +ATOM 35 CZ ARG A 703 14.810 -9.848 0.474 1.00 0.00 C +ATOM 36 NH1 ARG A 703 15.295 -9.042 1.444 1.00 0.00 N +ATOM 37 NH2 ARG A 703 14.976 -11.185 0.528 1.00 0.00 N1+ +ATOM 38 H ARG A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 39 HA ARG A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 40 HB2 ARG A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 41 HB3 ARG A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 42 HG2 ARG A 703 11.897 -8.394 -0.207 1.00 0.00 H +ATOM 43 HG3 ARG A 703 12.135 -6.714 -0.742 1.00 0.00 H +ATOM 44 HD2 ARG A 703 13.814 -7.691 -1.819 1.00 0.00 H +ATOM 45 HD3 ARG A 703 14.661 -7.328 -0.297 1.00 0.00 H +ATOM 46 HE ARG A 703 13.833 -9.929 -1.323 1.00 0.00 H +ATOM 47 HH12 ARG A 703 15.786 -9.439 2.232 1.00 0.00 H +ATOM 48 HH11 ARG A 703 15.166 -8.042 1.380 1.00 0.00 H +ATOM 49 HH22 ARG A 703 15.464 -11.602 1.308 1.00 0.00 H +ATOM 50 HH21 ARG A 703 14.612 -11.769 -0.211 1.00 0.00 H +ATOM 51 N ARG A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 52 CA ARG A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 53 C ARG A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 54 O ARG A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 55 OXT ARG A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 56 CB ARG A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 57 CG ARG A 704 8.207 -5.861 5.366 1.00 0.00 C +ATOM 58 CD ARG A 704 8.023 -7.339 5.020 1.00 0.00 C +ATOM 59 NE ARG A 704 8.593 -8.224 6.040 1.00 0.00 N +ATOM 60 CZ ARG A 704 9.868 -8.654 6.054 1.00 0.00 C +ATOM 61 NH1 ARG A 704 10.711 -8.323 5.052 1.00 0.00 N +ATOM 62 NH2 ARG A 704 10.273 -9.427 7.082 1.00 0.00 N1+ +ATOM 63 H ARG A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 64 HA ARG A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 65 HB2 ARG A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 66 HB3 ARG A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 67 HG2 ARG A 704 8.163 -5.827 6.455 1.00 0.00 H +ATOM 68 HG3 ARG A 704 7.326 -5.371 4.952 1.00 0.00 H +ATOM 69 HD2 ARG A 704 6.960 -7.563 4.935 1.00 0.00 H +ATOM 70 HD3 ARG A 704 8.516 -7.554 4.072 1.00 0.00 H +ATOM 71 HE ARG A 704 7.955 -8.511 6.768 1.00 0.00 H +ATOM 72 HH12 ARG A 704 11.667 -8.648 5.067 1.00 0.00 H +ATOM 73 HH11 ARG A 704 10.385 -7.749 4.287 1.00 0.00 H +ATOM 74 HH22 ARG A 704 11.225 -9.763 7.117 1.00 0.00 H +ATOM 75 HH21 ARG A 704 9.625 -9.669 7.818 1.00 0.00 H +CONECT 53 55 +CONECT 55 53 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/ASN_3.mae b/test/PDB/BondsRestoring/ASN_3.mae new file mode 100644 index 0000000..9716253 --- /dev/null +++ b/test/PDB/BondsRestoring/ASN_3.mae @@ -0,0 +1,351 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + ASN3 + Structure + 0 + 326 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[45] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 N A 75 -0.50000 -0.50000 "ASN " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 N A 38 -0.30000 -0.30000 "ASN " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 N A 10 0.25000 0.25000 "ASN " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 N A 10 0.50000 0.50000 "ASN " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 N A 38 -0.50000 -0.50000 "ASN " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 N A 10 0.14000 0.14000 "ASN " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 N A 10 0.50000 0.50000 "ASN " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 N A 75 -0.50000 -0.50000 "ASN " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 N A 38 -0.50000 -0.50000 "ASN " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 N A 10 0.04000 0.04000 "ASN " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 N A 10 0.70000 0.70000 "ASN " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 N A 75 -0.80000 -0.80000 "ASN " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "ASN " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 N A 21 0.00000 0.00000 "ASN " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 N A 21 0.00000 0.00000 "ASN " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 N A 21 0.00000 0.00000 "ASN " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 N A 21 0.00000 0.00000 "ASN " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 N A 21 0.00000 0.00000 "ASN " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 N A 21 0.00000 0.00000 "ASN " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 N A 21 0.00000 0.00000 "ASN " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 N A 21 0.00000 0.00000 "ASN " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 N A 2 0.00000 0.00000 "ASN " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 2 17.353598 -4.504741 -0.034128 702 N A 2 0.00000 0.00000 "ASN " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 15 17.954375 -4.779956 -1.065510 702 N A 70 0.00000 0.00000 "ASN " " OD1" " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 25 16.727467 -3.338797 0.110997 702 N A 43 0.00000 0.00000 "ASN " " ND2" " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 41 18.268112 -5.735543 1.407208 702 N A 21 0.00000 0.00000 "ASN " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 16.766767 -6.385140 0.706406 702 N A 21 0.00000 0.00000 "ASN " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 43 16.769488 -2.648020 -0.624640 702 N A 21 0.00000 0.00000 "ASN " "HD22" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 43 16.210452 -3.145064 0.956729 702 N A 21 0.00000 0.00000 "ASN " "HD21" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 3 12.517151 -7.038987 1.367573 703 N A 2 0.00000 0.00000 "ASN " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 2 12.533916 -7.428058 -0.110157 703 N A 2 0.00000 0.00000 "ASN " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 15 12.402722 -8.590706 -0.472737 703 N A 70 0.00000 0.00000 "ASN " " OD1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 25 12.653256 -6.438121 -0.992375 703 N A 43 0.00000 0.00000 "ASN " " ND2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 41 13.321876 -7.608218 1.832862 703 N A 21 0.00000 0.00000 "ASN " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 41 11.558151 -7.384222 1.753877 703 N A 21 0.00000 0.00000 "ASN " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 43 12.669506 -6.642303 -1.981388 703 N A 21 0.00000 0.00000 "ASN " "HD22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 43 12.727541 -5.482954 -0.672632 703 N A 21 0.00000 0.00000 "ASN " "HD21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 3 9.479205 -5.131189 4.878849 704 N A 2 0.00000 0.00000 "ASN " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 2 8.185764 -5.831460 5.293545 704 N A 2 0.00000 0.00000 "ASN " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 15 8.084736 -6.419194 6.363493 704 N A 70 0.00000 0.00000 "ASN " " OD1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 25 7.154450 -5.736523 4.456941 704 N A 43 0.00000 0.00000 "ASN " " ND2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 41 10.250063 -5.901735 4.890567 704 N A 21 0.00000 0.00000 "ASN " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 41 9.684506 -4.400672 5.661342 704 N A 21 0.00000 0.00000 "ASN " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 43 6.276860 -6.181603 4.684621 704 N A 21 0.00000 0.00000 "ASN " "HD22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 43 7.249665 -5.219420 3.594596 704 N A 21 0.00000 0.00000 "ASN " "HD21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[44] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 30 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 38 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 26 1 3 3 + 26 22 27 1 3 3 + 27 23 24 2 3 3 + 28 23 25 1 3 3 + 29 25 28 1 3 3 + 30 25 29 1 3 3 + 31 30 31 1 3 3 + 32 30 34 1 3 3 + 33 30 35 1 3 3 + 34 31 32 2 3 3 + 35 31 33 1 3 3 + 36 33 36 1 3 3 + 37 33 37 1 3 3 + 38 38 39 1 3 3 + 39 38 42 1 3 3 + 40 38 43 1 3 3 + 41 39 40 2 3 3 + 42 39 41 1 3 3 + 43 41 44 1 3 3 + 44 41 45 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/ASN_3.pdb b/test/PDB/BondsRestoring/ASN_3.pdb new file mode 100644 index 0000000..38b27e6 --- /dev/null +++ b/test/PDB/BondsRestoring/ASN_3.pdb @@ -0,0 +1,71 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N ASN A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA ASN A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C ASN A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O ASN A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB ASN A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG ASN A 702 17.354 -4.505 -0.034 1.00 0.00 C +ATOM 7 OD1 ASN A 702 17.954 -4.780 -1.066 1.00 0.00 O +ATOM 8 ND2 ASN A 702 16.727 -3.339 0.111 1.00 0.00 N +ATOM 9 H1 ASN A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 10 H2 ASN A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 11 H3 ASN A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 12 HA ASN A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 13 HB2 ASN A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 14 HB3 ASN A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 15 HD22 ASN A 702 16.769 -2.648 -0.625 1.00 0.00 H +ATOM 16 HD21 ASN A 702 16.210 -3.145 0.957 1.00 0.00 H +ATOM 17 N ASN A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 18 CA ASN A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 19 C ASN A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 20 O ASN A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 21 CB ASN A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 22 CG ASN A 703 12.534 -7.428 -0.110 1.00 0.00 C +ATOM 23 OD1 ASN A 703 12.403 -8.591 -0.473 1.00 0.00 O +ATOM 24 ND2 ASN A 703 12.653 -6.438 -0.992 1.00 0.00 N +ATOM 25 H ASN A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 26 HA ASN A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 27 HB2 ASN A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 28 HB3 ASN A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 29 HD22 ASN A 703 12.670 -6.642 -1.981 1.00 0.00 H +ATOM 30 HD21 ASN A 703 12.728 -5.483 -0.673 1.00 0.00 H +ATOM 31 N ASN A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 32 CA ASN A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 33 C ASN A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 34 O ASN A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 35 OXT ASN A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 36 CB ASN A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 37 CG ASN A 704 8.186 -5.831 5.294 1.00 0.00 C +ATOM 38 OD1 ASN A 704 8.085 -6.419 6.363 1.00 0.00 O +ATOM 39 ND2 ASN A 704 7.154 -5.737 4.457 1.00 0.00 N +ATOM 40 H ASN A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 41 HA ASN A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 42 HB2 ASN A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 43 HB3 ASN A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 44 HD22 ASN A 704 6.277 -6.182 4.685 1.00 0.00 H +ATOM 45 HD21 ASN A 704 7.250 -5.219 3.595 1.00 0.00 H +CONECT 33 35 +CONECT 35 33 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/ASP_3.mae b/test/PDB/BondsRestoring/ASP_3.mae new file mode 100644 index 0000000..17add79 --- /dev/null +++ b/test/PDB/BondsRestoring/ASP_3.mae @@ -0,0 +1,339 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + ASP3 + Structure + 0 + 288 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[39] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 D A 75 -0.50000 -0.50000 "ASP " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 D A 38 -0.30000 -0.30000 "ASP " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 D A 10 0.25000 0.25000 "ASP " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 D A 10 0.50000 0.50000 "ASP " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 D A 38 -0.50000 -0.50000 "ASP " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 D A 10 0.14000 0.14000 "ASP " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 D A 10 0.50000 0.50000 "ASP " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 D A 75 -0.50000 -0.50000 "ASP " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 D A 38 -0.50000 -0.50000 "ASP " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 D A 10 0.04000 0.04000 "ASP " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 D A 10 0.70000 0.70000 "ASP " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 D A 75 -0.80000 -0.80000 "ASP " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "ASP " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 D A 21 0.00000 0.00000 "ASP " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 D A 21 0.00000 0.00000 "ASP " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 D A 21 0.00000 0.00000 "ASP " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 D A 21 0.00000 0.00000 "ASP " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 D A 21 0.00000 0.00000 "ASP " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 D A 21 0.00000 0.00000 "ASP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 D A 21 0.00000 0.00000 "ASP " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 D A 21 0.00000 0.00000 "ASP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 D A 2 0.00000 0.00000 "ASP " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 2 17.345979 -4.493294 -0.028415 702 D A 2 0.00000 0.00000 "ASP " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 15 18.324670 -3.711537 -0.019421 702 D A 70 0.00000 0.00000 "ASP " " OD1" " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 18 16.423854 -4.500110 -0.870025 702 D A 70 0.00000 0.00000 "ASP " " OD2" " " 8 -1 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 41 18.268112 -5.735543 1.407209 702 D A 21 0.00000 0.00000 "ASP " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 16.766766 -6.385140 0.706405 702 D A 21 0.00000 0.00000 "ASP " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 3 12.517151 -7.038987 1.367573 703 D A 2 0.00000 0.00000 "ASP " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 2 12.535895 -7.414647 -0.116315 703 D A 2 0.00000 0.00000 "ASP " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 15 13.647442 -7.695371 -0.621010 703 D A 70 0.00000 0.00000 "ASP " " OD1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 18 11.446479 -7.373691 -0.724727 703 D A 70 0.00000 0.00000 "ASP " " OD2" " " 8 -1 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 41 13.321877 -7.608217 1.832862 703 D A 21 0.00000 0.00000 "ASP " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 41 11.558151 -7.384223 1.753877 703 D A 21 0.00000 0.00000 "ASP " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 3 9.479205 -5.131189 4.878849 704 D A 2 0.00000 0.00000 "ASP " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 2 8.177326 -5.828522 5.281633 704 D A 2 0.00000 0.00000 "ASP " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 15 8.045358 -7.029071 4.949478 704 D A 70 0.00000 0.00000 "ASP " " OD1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 18 7.324883 -5.136889 5.876319 704 D A 70 0.00000 0.00000 "ASP " " OD2" " " 8 -1 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 41 10.250063 -5.901735 4.890566 704 D A 21 0.00000 0.00000 "ASP " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 41 9.684507 -4.400672 5.661342 704 D A 21 0.00000 0.00000 "ASP " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[38] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 28 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 34 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 26 1 3 3 + 26 22 27 1 3 3 + 27 23 24 2 3 3 + 28 23 25 1 3 3 + 29 28 29 1 3 3 + 30 28 32 1 3 3 + 31 28 33 1 3 3 + 32 29 30 2 3 3 + 33 29 31 1 3 3 + 34 34 35 1 3 3 + 35 34 38 1 3 3 + 36 34 39 1 3 3 + 37 35 36 2 3 3 + 38 35 37 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/ASP_3.pdb b/test/PDB/BondsRestoring/ASP_3.pdb new file mode 100644 index 0000000..858f221 --- /dev/null +++ b/test/PDB/BondsRestoring/ASP_3.pdb @@ -0,0 +1,65 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N ASP A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA ASP A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C ASP A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O ASP A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB ASP A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG ASP A 702 17.346 -4.493 -0.028 1.00 0.00 C +ATOM 7 OD1 ASP A 702 18.325 -3.712 -0.019 1.00 0.00 O +ATOM 8 OD2 ASP A 702 16.424 -4.500 -0.870 1.00 0.00 O1- +ATOM 9 H1 ASP A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 10 H2 ASP A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 11 H3 ASP A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 12 HA ASP A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 13 HB2 ASP A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 14 HB3 ASP A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 15 N ASP A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 16 CA ASP A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 17 C ASP A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 18 O ASP A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 19 CB ASP A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 20 CG ASP A 703 12.536 -7.415 -0.116 1.00 0.00 C +ATOM 21 OD1 ASP A 703 13.647 -7.695 -0.621 1.00 0.00 O +ATOM 22 OD2 ASP A 703 11.446 -7.374 -0.725 1.00 0.00 O1- +ATOM 23 H ASP A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 24 HA ASP A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 25 HB2 ASP A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 26 HB3 ASP A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 27 N ASP A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 28 CA ASP A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 29 C ASP A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 30 O ASP A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 31 OXT ASP A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 32 CB ASP A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 33 CG ASP A 704 8.177 -5.829 5.282 1.00 0.00 C +ATOM 34 OD1 ASP A 704 8.045 -7.029 4.949 1.00 0.00 O +ATOM 35 OD2 ASP A 704 7.325 -5.137 5.876 1.00 0.00 O1- +ATOM 36 H ASP A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 37 HA ASP A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 38 HB2 ASP A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 39 HB3 ASP A 704 9.685 -4.401 5.661 1.00 0.00 H +CONECT 29 31 +CONECT 31 29 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/CYS_3.mae b/test/PDB/BondsRestoring/CYS_3.mae new file mode 100644 index 0000000..fc2170c --- /dev/null +++ b/test/PDB/BondsRestoring/CYS_3.mae @@ -0,0 +1,333 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + CYS3 + Structure + 0 + 322 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[36] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 C A 75 -0.50000 -0.50000 "CYS " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 C A 38 -0.30000 -0.30000 "CYS " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 C A 10 0.25000 0.25000 "CYS " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 C A 10 0.50000 0.50000 "CYS " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 C A 38 -0.50000 -0.50000 "CYS " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 C A 10 0.14000 0.14000 "CYS " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 C A 10 0.50000 0.50000 "CYS " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 C A 75 -0.50000 -0.50000 "CYS " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 C A 38 -0.50000 -0.50000 "CYS " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 C A 10 0.04000 0.04000 "CYS " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 C A 10 0.70000 0.70000 "CYS " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 C A 75 -0.80000 -0.80000 "CYS " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "CYS " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 C A 21 0.00000 0.00000 "CYS " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 C A 21 0.00000 0.00000 "CYS " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 C A 21 0.00000 0.00000 "CYS " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 C A 21 0.00000 0.00000 "CYS " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 C A 21 0.00000 0.00000 "CYS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 C A 21 0.00000 0.00000 "CYS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 C A 21 0.00000 0.00000 "CYS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 C A 21 0.00000 0.00000 "CYS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 C A 2 0.00000 0.00000 "CYS " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 49 17.314649 -4.244893 -0.191546 702 C A 13 0.00000 0.00000 "CYS " " SG " " " 16 0 3 1 E1E11E "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 41 18.268112 -5.735544 1.407209 702 C A 21 0.00000 0.00000 "CYS " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 41 16.766766 -6.385140 0.706405 702 C A 21 0.00000 0.00000 "CYS " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 41 18.006565 -4.725323 -1.228529 702 C A 21 0.00000 0.00000 "CYS " " HG " " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 3 12.517151 -7.038987 1.367573 703 C A 2 0.00000 0.00000 "CYS " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 49 12.551928 -7.393360 -0.413950 703 C A 13 0.00000 0.00000 "CYS " " SG " " " 16 0 3 1 E1E11E "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 13.321876 -7.608217 1.832863 703 C A 21 0.00000 0.00000 "CYS " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 11.558150 -7.384223 1.753877 703 C A 21 0.00000 0.00000 "CYS " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 12.394125 -8.705315 -0.610848 703 C A 21 0.00000 0.00000 "CYS " " HG " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 3 9.479205 -5.131189 4.878849 704 C A 2 0.00000 0.00000 "CYS " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 49 7.896614 -5.930747 5.274739 704 C A 13 0.00000 0.00000 "CYS " " SG " " " 16 0 3 1 E1E11E "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 41 10.250063 -5.901734 4.890567 704 C A 21 0.00000 0.00000 "CYS " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 41 9.684506 -4.400672 5.661343 704 C A 21 0.00000 0.00000 "CYS " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 41 7.979650 -6.514942 6.473371 704 C A 21 0.00000 0.00000 "CYS " " HG " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[35] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 27 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 32 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 24 1 3 3 + 26 22 25 1 3 3 + 27 23 26 1 3 3 + 28 27 28 1 3 3 + 29 27 29 1 3 3 + 30 27 30 1 3 3 + 31 28 31 1 3 3 + 32 32 33 1 3 3 + 33 32 34 1 3 3 + 34 32 35 1 3 3 + 35 33 36 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/CYS_3.pdb b/test/PDB/BondsRestoring/CYS_3.pdb new file mode 100644 index 0000000..31fbe02 --- /dev/null +++ b/test/PDB/BondsRestoring/CYS_3.pdb @@ -0,0 +1,62 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N CYS A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA CYS A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C CYS A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O CYS A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB CYS A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 SG CYS A 702 17.315 -4.245 -0.192 1.00 0.00 S +ATOM 7 H1 CYS A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 8 H2 CYS A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 9 H3 CYS A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 10 HA CYS A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 11 HB2 CYS A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 12 HB3 CYS A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 13 HG CYS A 702 18.007 -4.725 -1.229 1.00 0.00 H +ATOM 14 N CYS A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 15 CA CYS A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 16 C CYS A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 17 O CYS A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 18 CB CYS A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 19 SG CYS A 703 12.552 -7.393 -0.414 1.00 0.00 S +ATOM 20 H CYS A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 21 HA CYS A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 22 HB2 CYS A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 23 HB3 CYS A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 24 HG CYS A 703 12.394 -8.705 -0.611 1.00 0.00 H +ATOM 25 N CYS A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 26 CA CYS A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 27 C CYS A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 28 O CYS A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 29 OXT CYS A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 30 CB CYS A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 31 SG CYS A 704 7.897 -5.931 5.275 1.00 0.00 S +ATOM 32 H CYS A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 33 HA CYS A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 34 HB2 CYS A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 35 HB3 CYS A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 36 HG CYS A 704 7.980 -6.515 6.473 1.00 0.00 H +CONECT 27 29 +CONECT 29 27 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/GLN_3.mae b/test/PDB/BondsRestoring/GLN_3.mae new file mode 100644 index 0000000..97f74e4 --- /dev/null +++ b/test/PDB/BondsRestoring/GLN_3.mae @@ -0,0 +1,369 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + GLN3 + Structure + 0 + 328 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[54] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 Q A 75 -0.50000 -0.50000 "GLN " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 Q A 38 -0.30000 -0.30000 "GLN " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 Q A 10 0.25000 0.25000 "GLN " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 Q A 10 0.50000 0.50000 "GLN " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 Q A 38 -0.50000 -0.50000 "GLN " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 Q A 10 0.14000 0.14000 "GLN " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 Q A 10 0.50000 0.50000 "GLN " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 Q A 75 -0.50000 -0.50000 "GLN " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 Q A 38 -0.50000 -0.50000 "GLN " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 Q A 10 0.04000 0.04000 "GLN " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 Q A 10 0.70000 0.70000 "GLN " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 Q A 75 -0.80000 -0.80000 "GLN " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "GLN " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 Q A 21 0.00000 0.00000 "GLN " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 Q A 21 0.00000 0.00000 "GLN " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 Q A 21 0.00000 0.00000 "GLN " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 Q A 21 0.00000 0.00000 "GLN " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 Q A 21 0.00000 0.00000 "GLN " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 Q A 21 0.00000 0.00000 "GLN " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 Q A 21 0.00000 0.00000 "GLN " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 Q A 21 0.00000 0.00000 "GLN " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 Q A 2 0.00000 0.00000 "GLN " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 3 17.372214 -4.521017 -0.058922 702 Q A 2 0.00000 0.00000 "GLN " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 2 18.158556 -5.056062 -1.246814 702 Q A 2 0.00000 0.00000 "GLN " " CD " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 15 17.602433 -5.662962 -2.155820 702 Q A 70 0.00000 0.00000 "GLN " " OE1" " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 25 19.470657 -4.843176 -1.249781 702 Q A 43 0.00000 0.00000 "GLN " " NE2" " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 18.268113 -5.735543 1.407208 702 Q A 21 0.00000 0.00000 "GLN " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 16.766766 -6.385139 0.706406 702 Q A 21 0.00000 0.00000 "GLN " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 16.379592 -4.265151 -0.429509 702 Q A 21 0.00000 0.00000 "GLN " " HG2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 17.880734 -3.615292 0.271489 702 Q A 21 0.00000 0.00000 "GLN " " HG3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 43 20.035084 -5.179433 -2.016888 702 Q A 21 0.00000 0.00000 "GLN " "HE22" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 43 19.903190 -4.345164 -0.484929 702 Q A 21 0.00000 0.00000 "GLN " "HE21" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 3 12.517151 -7.038987 1.367573 703 Q A 2 0.00000 0.00000 "GLN " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 3 12.529539 -7.462793 -0.110923 703 Q A 2 0.00000 0.00000 "GLN " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 2 12.350972 -8.955143 -0.349034 703 Q A 2 0.00000 0.00000 "GLN " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 15 11.236943 -9.446758 -0.494452 703 Q A 70 0.00000 0.00000 "GLN " " OE1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 25 13.452241 -9.698728 -0.384073 703 Q A 43 0.00000 0.00000 "GLN " " NE2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 41 13.321876 -7.608218 1.832862 703 Q A 21 0.00000 0.00000 "GLN " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 41 11.558151 -7.384222 1.753876 703 Q A 21 0.00000 0.00000 "GLN " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 41 11.718911 -6.961618 -0.639891 703 Q A 21 0.00000 0.00000 "GLN " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 41 13.482688 -7.185248 -0.561009 703 Q A 21 0.00000 0.00000 "GLN " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 43 13.384548 -10.694426 -0.539327 703 Q A 21 0.00000 0.00000 "GLN " "HE22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 43 14.356699 -9.268021 -0.255442 703 Q A 21 0.00000 0.00000 "GLN " "HE21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 3 9.479205 -5.131189 4.878849 704 Q A 2 0.00000 0.00000 "GLN " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 3 8.192091 -5.845276 5.325094 704 Q A 2 0.00000 0.00000 "GLN " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 2 8.273489 -6.515290 6.688966 704 Q A 2 0.00000 0.00000 "GLN " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 15 7.974800 -5.910447 7.713096 704 Q A 70 0.00000 0.00000 "GLN " " OE1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 25 8.688774 -7.777645 6.719602 704 Q A 43 0.00000 0.00000 "GLN " " NE2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 41 10.250063 -5.901735 4.890567 704 Q A 21 0.00000 0.00000 "GLN " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 41 9.684506 -4.400672 5.661342 704 Q A 21 0.00000 0.00000 "GLN " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 41 7.375863 -5.124797 5.377846 704 Q A 21 0.00000 0.00000 "GLN " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 41 7.941249 -6.625757 4.606742 704 Q A 21 0.00000 0.00000 "GLN " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 43 8.759280 -8.264813 7.601529 704 Q A 21 0.00000 0.00000 "GLN " "HE22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 43 8.933810 -8.249638 5.860952 704 Q A 21 0.00000 0.00000 "GLN " "HE21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[53] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 33 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 44 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 27 1 3 3 + 26 22 28 1 3 3 + 27 23 24 1 3 3 + 28 23 29 1 3 3 + 29 23 30 1 3 3 + 30 24 25 2 3 3 + 31 24 26 1 3 3 + 32 26 31 1 3 3 + 33 26 32 1 3 3 + 34 33 34 1 3 3 + 35 33 38 1 3 3 + 36 33 39 1 3 3 + 37 34 35 1 3 3 + 38 34 40 1 3 3 + 39 34 41 1 3 3 + 40 35 36 2 3 3 + 41 35 37 1 3 3 + 42 37 42 1 3 3 + 43 37 43 1 3 3 + 44 44 45 1 3 3 + 45 44 49 1 3 3 + 46 44 50 1 3 3 + 47 45 46 1 3 3 + 48 45 51 1 3 3 + 49 45 52 1 3 3 + 50 46 47 2 3 3 + 51 46 48 1 3 3 + 52 48 53 1 3 3 + 53 48 54 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/GLN_3.pdb b/test/PDB/BondsRestoring/GLN_3.pdb new file mode 100644 index 0000000..6098731 --- /dev/null +++ b/test/PDB/BondsRestoring/GLN_3.pdb @@ -0,0 +1,80 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N GLN A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA GLN A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C GLN A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O GLN A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB GLN A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG GLN A 702 17.372 -4.521 -0.059 1.00 0.00 C +ATOM 7 CD GLN A 702 18.159 -5.056 -1.247 1.00 0.00 C +ATOM 8 OE1 GLN A 702 17.602 -5.663 -2.156 1.00 0.00 O +ATOM 9 NE2 GLN A 702 19.471 -4.843 -1.250 1.00 0.00 N +ATOM 10 H1 GLN A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 11 H2 GLN A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 12 H3 GLN A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 13 HA GLN A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 14 HB2 GLN A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 15 HB3 GLN A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 16 HG2 GLN A 702 16.380 -4.265 -0.430 1.00 0.00 H +ATOM 17 HG3 GLN A 702 17.881 -3.615 0.271 1.00 0.00 H +ATOM 18 HE22 GLN A 702 20.035 -5.179 -2.017 1.00 0.00 H +ATOM 19 HE21 GLN A 702 19.903 -4.345 -0.485 1.00 0.00 H +ATOM 20 N GLN A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 21 CA GLN A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 22 C GLN A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 23 O GLN A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 24 CB GLN A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 25 CG GLN A 703 12.530 -7.463 -0.111 1.00 0.00 C +ATOM 26 CD GLN A 703 12.351 -8.955 -0.349 1.00 0.00 C +ATOM 27 OE1 GLN A 703 11.237 -9.447 -0.494 1.00 0.00 O +ATOM 28 NE2 GLN A 703 13.452 -9.699 -0.384 1.00 0.00 N +ATOM 29 H GLN A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 30 HA GLN A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 31 HB2 GLN A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 32 HB3 GLN A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 33 HG2 GLN A 703 11.719 -6.962 -0.640 1.00 0.00 H +ATOM 34 HG3 GLN A 703 13.483 -7.185 -0.561 1.00 0.00 H +ATOM 35 HE22 GLN A 703 13.385 -10.694 -0.539 1.00 0.00 H +ATOM 36 HE21 GLN A 703 14.357 -9.268 -0.255 1.00 0.00 H +ATOM 37 N GLN A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 38 CA GLN A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 39 C GLN A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 40 O GLN A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 41 OXT GLN A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 42 CB GLN A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 43 CG GLN A 704 8.192 -5.845 5.325 1.00 0.00 C +ATOM 44 CD GLN A 704 8.273 -6.515 6.689 1.00 0.00 C +ATOM 45 OE1 GLN A 704 7.975 -5.910 7.713 1.00 0.00 O +ATOM 46 NE2 GLN A 704 8.689 -7.778 6.720 1.00 0.00 N +ATOM 47 H GLN A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 48 HA GLN A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 49 HB2 GLN A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 50 HB3 GLN A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 51 HG2 GLN A 704 7.376 -5.125 5.378 1.00 0.00 H +ATOM 52 HG3 GLN A 704 7.941 -6.626 4.607 1.00 0.00 H +ATOM 53 HE22 GLN A 704 8.759 -8.265 7.602 1.00 0.00 H +ATOM 54 HE21 GLN A 704 8.934 -8.250 5.861 1.00 0.00 H +CONECT 39 41 +CONECT 41 39 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/GLU_3.mae b/test/PDB/BondsRestoring/GLU_3.mae new file mode 100644 index 0000000..40967d2 --- /dev/null +++ b/test/PDB/BondsRestoring/GLU_3.mae @@ -0,0 +1,357 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + GLU3 + Structure + 0 + 288 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[48] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 E A 75 -0.50000 -0.50000 "GLU " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 E A 38 -0.30000 -0.30000 "GLU " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 E A 10 0.25000 0.25000 "GLU " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 E A 10 0.50000 0.50000 "GLU " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 E A 38 -0.50000 -0.50000 "GLU " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 E A 10 0.14000 0.14000 "GLU " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 E A 10 0.50000 0.50000 "GLU " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 E A 75 -0.50000 -0.50000 "GLU " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 E A 38 -0.50000 -0.50000 "GLU " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 E A 10 0.04000 0.04000 "GLU " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 E A 10 0.70000 0.70000 "GLU " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 E A 75 -0.80000 -0.80000 "GLU " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "GLU " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 E A 21 0.00000 0.00000 "GLU " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 E A 21 0.00000 0.00000 "GLU " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 E A 21 0.00000 0.00000 "GLU " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 E A 21 0.00000 0.00000 "GLU " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 E A 21 0.00000 0.00000 "GLU " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 E A 21 0.00000 0.00000 "GLU " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 E A 21 0.00000 0.00000 "GLU " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 E A 21 0.00000 0.00000 "GLU " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 E A 2 0.00000 0.00000 "GLU " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 3 17.355561 -4.500674 -0.042102 702 E A 2 0.00000 0.00000 "GLU " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 2 18.559272 -3.563578 -0.014857 702 E A 2 0.00000 0.00000 "GLU " " CD " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 15 19.608442 -3.944148 -0.581195 702 E A 70 0.00000 0.00000 "GLU " " OE1" " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 18 18.404932 -2.472608 0.572686 702 E A 70 0.00000 0.00000 "GLU " " OE2" " " 8 -1 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 18.268112 -5.735544 1.407208 702 E A 21 0.00000 0.00000 "GLU " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 16.766766 -6.385140 0.706406 702 E A 21 0.00000 0.00000 "GLU " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 17.421946 -5.046596 -0.983198 702 E A 21 0.00000 0.00000 "GLU " " HG2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 16.475472 -3.857771 -0.056903 702 E A 21 0.00000 0.00000 "GLU " " HG3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 3 12.517151 -7.038987 1.367573 703 E A 2 0.00000 0.00000 "GLU " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 3 12.533681 -7.432693 -0.118059 703 E A 2 0.00000 0.00000 "GLU " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 2 13.896934 -7.777997 -0.709767 703 E A 2 0.00000 0.00000 "GLU " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 15 14.270942 -8.971185 -0.657303 703 E A 70 0.00000 0.00000 "GLU " " OE1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 18 14.543088 -6.835000 -1.212244 703 E A 70 0.00000 0.00000 "GLU " " OE2" " " 8 -1 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 41 13.321876 -7.608218 1.832862 703 E A 21 0.00000 0.00000 "GLU " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 41 11.558151 -7.384222 1.753877 703 E A 21 0.00000 0.00000 "GLU " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 41 11.909972 -8.313965 -0.267885 703 E A 21 0.00000 0.00000 "GLU " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 41 12.146948 -6.608369 -0.717247 703 E A 21 0.00000 0.00000 "GLU " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 3 9.479205 -5.131189 4.878849 704 E A 2 0.00000 0.00000 "GLU " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 3 8.179365 -5.836200 5.298081 704 E A 2 0.00000 0.00000 "GLU " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 2 8.043380 -7.299960 4.889760 704 E A 2 0.00000 0.00000 "GLU " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 15 8.465267 -8.169542 5.684852 704 E A 70 0.00000 0.00000 "GLU " " OE1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 18 7.511023 -7.524138 3.782700 704 E A 70 0.00000 0.00000 "GLU " " OE2" " " 8 -1 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 41 10.250062 -5.901735 4.890567 704 E A 21 0.00000 0.00000 "GLU " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 41 9.684507 -4.400671 5.661342 704 E A 21 0.00000 0.00000 "GLU " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 41 8.089817 -5.818447 6.384251 704 E A 21 0.00000 0.00000 "GLU " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 41 7.326916 -5.321064 4.855287 704 E A 21 0.00000 0.00000 "GLU " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[47] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 31 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 40 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 27 1 3 3 + 26 22 28 1 3 3 + 27 23 24 1 3 3 + 28 23 29 1 3 3 + 29 23 30 1 3 3 + 30 24 25 2 3 3 + 31 24 26 1 3 3 + 32 31 32 1 3 3 + 33 31 36 1 3 3 + 34 31 37 1 3 3 + 35 32 33 1 3 3 + 36 32 38 1 3 3 + 37 32 39 1 3 3 + 38 33 34 2 3 3 + 39 33 35 1 3 3 + 40 40 41 1 3 3 + 41 40 45 1 3 3 + 42 40 46 1 3 3 + 43 41 42 1 3 3 + 44 41 47 1 3 3 + 45 41 48 1 3 3 + 46 42 43 2 3 3 + 47 42 44 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/GLU_3.pdb b/test/PDB/BondsRestoring/GLU_3.pdb new file mode 100644 index 0000000..0bc42f6 --- /dev/null +++ b/test/PDB/BondsRestoring/GLU_3.pdb @@ -0,0 +1,74 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N GLU A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA GLU A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C GLU A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O GLU A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB GLU A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG GLU A 702 17.356 -4.501 -0.042 1.00 0.00 C +ATOM 7 CD GLU A 702 18.559 -3.564 -0.015 1.00 0.00 C +ATOM 8 OE1 GLU A 702 19.608 -3.944 -0.581 1.00 0.00 O +ATOM 9 OE2 GLU A 702 18.405 -2.473 0.573 1.00 0.00 O1- +ATOM 10 H1 GLU A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 11 H2 GLU A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 12 H3 GLU A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 13 HA GLU A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 14 HB2 GLU A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 15 HB3 GLU A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 16 HG2 GLU A 702 17.422 -5.047 -0.983 1.00 0.00 H +ATOM 17 HG3 GLU A 702 16.475 -3.858 -0.057 1.00 0.00 H +ATOM 18 N GLU A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 19 CA GLU A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 20 C GLU A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 21 O GLU A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 22 CB GLU A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 23 CG GLU A 703 12.534 -7.433 -0.118 1.00 0.00 C +ATOM 24 CD GLU A 703 13.897 -7.778 -0.710 1.00 0.00 C +ATOM 25 OE1 GLU A 703 14.271 -8.971 -0.657 1.00 0.00 O +ATOM 26 OE2 GLU A 703 14.543 -6.835 -1.212 1.00 0.00 O1- +ATOM 27 H GLU A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 28 HA GLU A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 29 HB2 GLU A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 30 HB3 GLU A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 31 HG2 GLU A 703 11.910 -8.314 -0.268 1.00 0.00 H +ATOM 32 HG3 GLU A 703 12.147 -6.608 -0.717 1.00 0.00 H +ATOM 33 N GLU A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 34 CA GLU A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 35 C GLU A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 36 O GLU A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 37 OXT GLU A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 38 CB GLU A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 39 CG GLU A 704 8.179 -5.836 5.298 1.00 0.00 C +ATOM 40 CD GLU A 704 8.043 -7.300 4.890 1.00 0.00 C +ATOM 41 OE1 GLU A 704 8.465 -8.170 5.685 1.00 0.00 O +ATOM 42 OE2 GLU A 704 7.511 -7.524 3.783 1.00 0.00 O1- +ATOM 43 H GLU A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 44 HA GLU A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 45 HB2 GLU A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 46 HB3 GLU A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 47 HG2 GLU A 704 8.090 -5.818 6.384 1.00 0.00 H +ATOM 48 HG3 GLU A 704 7.327 -5.321 4.855 1.00 0.00 H +CONECT 35 37 +CONECT 37 35 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/GLY_3.mae b/test/PDB/BondsRestoring/GLY_3.mae new file mode 100644 index 0000000..53651e6 --- /dev/null +++ b/test/PDB/BondsRestoring/GLY_3.mae @@ -0,0 +1,310 @@ + +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + GLY3 + Structure + 0 + 336 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[24] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 G A 75 -0.50000 -0.50000 "GLY " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 G A 38 -0.30000 -0.30000 "GLY " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 G A 10 0.25000 0.25000 "GLY " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 G A 10 0.50000 0.50000 "GLY " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 G A 38 -0.50000 -0.50000 "GLY " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 G A 10 0.14000 0.14000 "GLY " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 G A 10 0.50000 0.50000 "GLY " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 G A 75 -0.50000 -0.50000 "GLY " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 G A 38 -0.50000 -0.50000 "GLY " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 G A 10 0.04000 0.04000 "GLY " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 G A 10 0.70000 0.70000 "GLY " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 G A 75 -0.80000 -0.80000 "GLY " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "GLY " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 G A 21 0.00000 0.00000 "GLY " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 G A 21 0.00000 0.00000 "GLY " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 G A 21 0.00000 0.00000 "GLY " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 G A 21 0.00000 0.00000 "GLY " " HA2" " " 1 0 3 1 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 G A 21 0.00000 0.00000 "GLY " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 G A 21 0.00000 0.00000 "GLY " " HA2" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 G A 21 0.00000 0.00000 "GLY " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 G A 21 0.00000 0.00000 "GLY " " HA2" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 41 9.478038 -4.932379 4.490817 704 G A 21 0.00000 0.00000 "GLY " " HA3" " g1" 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 41 12.566848 -6.615529 1.458730 703 G A 21 0.00000 0.00000 "GLY " " HA3" " g1" 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 41 17.021772 -5.364475 1.473666 702 G A 21 0.00000 0.00000 "GLY " " HA3" " g1" 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[23] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 24 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 23 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 22 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/GLY_3.pdb b/test/PDB/BondsRestoring/GLY_3.pdb new file mode 100644 index 0000000..85d625d --- /dev/null +++ b/test/PDB/BondsRestoring/GLY_3.pdb @@ -0,0 +1,50 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N GLY A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA GLY A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C GLY A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O GLY A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 H1 GLY A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 6 H2 GLY A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 7 H3 GLY A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 8 HA2 GLY A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 9 HA3 GLY A 702 17.022 -5.364 1.474 1.00 0.00 H +ATOM 10 N GLY A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 11 CA GLY A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 12 C GLY A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 13 O GLY A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 14 H GLY A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 15 HA2 GLY A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 16 HA3 GLY A 703 12.567 -6.616 1.459 1.00 0.00 H +ATOM 17 N GLY A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 18 CA GLY A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 19 C GLY A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 20 O GLY A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 21 OXT GLY A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 22 H GLY A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 23 HA2 GLY A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 24 HA3 GLY A 704 9.478 -4.932 4.491 1.00 0.00 H +CONECT 19 21 +CONECT 21 19 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/HID_3.mae b/test/PDB/BondsRestoring/HID_3.mae new file mode 100644 index 0000000..c3acc4d --- /dev/null +++ b/test/PDB/BondsRestoring/HID_3.mae @@ -0,0 +1,372 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + HID3 + Structure + 0 + 350 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 349 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[54] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 H A 75 -0.50000 -0.50000 "HIS " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 H A 38 -0.30000 -0.30000 "HIS " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 H A 10 0.25000 0.25000 "HIS " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 H A 10 0.50000 0.50000 "HIS " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 H A 38 -0.50000 -0.50000 "HIS " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 H A 10 0.14000 0.14000 "HIS " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 H A 10 0.50000 0.50000 "HIS " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 H A 75 -0.50000 -0.50000 "HIS " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 H A 38 -0.50000 -0.50000 "HIS " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 H A 10 0.04000 0.04000 "HIS " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 H A 10 0.70000 0.70000 "HIS " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 H A 75 -0.80000 -0.80000 "HIS " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "HIS " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 16.749240 -4.913557 4.375329 702 P A 21 0.00000 0.00000 "HIS " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 44 17.400988 -6.265442 3.692004 702 H A 21 0.00000 0.00000 "HIS " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 45 <> <> + 16 41 16.297161 -3.959271 2.261460 702 H A 21 0.00000 0.00000 "HIS " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 -1 <> <> + 17 41 12.295224 -5.033197 0.816483 703 H A 21 0.00000 0.00000 "HIS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 -1 <> <> + 18 41 8.544335 -4.749933 3.048741 704 H A 21 0.00000 0.00000 "HIS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 -1 <> <> + 19 3 17.243256 -5.497465 1.122448 702 H A 10 0.00000 0.00000 "HIS " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 -1 <> <> + 20 2 18.168374 -6.677107 1.314537 702 H A 10 0.00000 0.00000 "HIS " " CG " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 24 <> <> + 21 25 18.887996 -6.853335 2.425813 702 H A 38 0.00000 0.00000 "HIS " " ND1" " " 7 0 3 1 2F2FFF "" 0 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 19 <> <> + 22 2 18.466372 -7.737469 0.492648 702 H A 10 0.00000 0.00000 "HIS " " CD2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 23 <> <> + 23 2 19.608771 -7.979442 2.301752 702 H A 10 0.00000 0.00000 "HIS " " CE1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 21 <> <> + 24 25 19.387400 -8.563522 1.125046 702 H A 38 0.00000 0.00000 "HIS " " NE2" " " 7 0 3 1 2F2FFF "" 0 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 22 <> <> + 25 41 16.543057 -5.793099 0.341153 702 H A 21 0.00000 0.00000 "HIS " " HB2" " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 -1 <> <> + 26 41 17.870748 -4.683928 0.758426 702 H A 21 0.00000 0.00000 "HIS " " HB3" " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 -1 <> <> + 27 43 18.824825 -6.184259 3.179767 702 H A 21 0.00000 0.00000 "HIS " " HD1" " " 1 0 3 1 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 20 <> <> + 28 41 17.997583 -7.817503 -0.477008 702 H A 21 0.00000 0.00000 "HIS " " HD2" " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 -1 <> <> + 29 41 20.259019 -8.295527 3.104041 702 H A 21 0.00000 0.00000 "HIS " " HE1" " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 -1 <> <> + 30 44 18.144507 -4.805632 3.502489 702 H A 21 0.00000 0.00000 "HIS " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 -1 <> <> + 31 3 12.517150 -7.038987 1.367574 703 H A 10 0.00000 0.00000 "HIS " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 -1 <> <> + 32 2 13.585023 -7.971931 1.890603 703 H A 10 0.00000 0.00000 "HIS " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 24 <> <> + 33 25 14.878421 -7.640125 1.920156 703 H A 38 0.00000 0.00000 "HIS " " ND1" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 19 <> <> + 34 2 13.503639 -9.243687 2.405078 703 H A 10 0.00000 0.00000 "HIS " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 23 <> <> + 35 2 15.577746 -8.665889 2.431798 703 H A 10 0.00000 0.00000 "HIS " " CE1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 21 <> <> + 36 25 14.776932 -9.683143 2.745936 703 H A 38 0.00000 0.00000 "HIS " " NE2" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 22 <> <> + 37 41 11.578134 -7.394693 1.791629 703 H A 21 0.00000 0.00000 "HIS " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 -1 <> <> + 38 41 12.503364 -7.179327 0.286734 703 H A 21 0.00000 0.00000 "HIS " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 -1 <> <> + 39 43 15.175207 -6.734472 1.585773 703 H A 21 0.00000 0.00000 "HIS " " HD1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 20 <> <> + 40 41 12.544218 -9.732827 2.486652 703 H A 21 0.00000 0.00000 "HIS " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 -1 <> <> + 41 41 16.649662 -8.588655 2.538711 703 H A 21 0.00000 0.00000 "HIS " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 -1 <> <> + 42 43 14.257990 -4.277618 1.266790 703 H A 21 0.00000 0.00000 "HIS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 43 3 9.479205 -5.131188 4.878850 704 H A 10 0.00000 0.00000 "HIS " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 -1 <> <> + 44 2 10.825091 -5.569557 5.408682 704 H A 10 0.00000 0.00000 "HIS " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 24 <> <> + 45 25 11.783424 -6.061459 4.619078 704 H A 38 0.00000 0.00000 "HIS " " ND1" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 19 <> <> + 46 2 11.339385 -5.572386 6.683109 704 H A 10 0.00000 0.00000 "HIS " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 23 <> <> + 47 2 12.854136 -6.361410 5.371828 704 H A 10 0.00000 0.00000 "HIS " " CE1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 21 <> <> + 48 25 12.632143 -6.080889 6.655112 704 H A 38 0.00000 0.00000 "HIS " " NE2" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 22 <> <> + 49 41 9.067296 -4.460238 5.632678 704 H A 21 0.00000 0.00000 "HIS " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 50 41 8.871803 -6.034752 4.826561 704 H A 21 0.00000 0.00000 "HIS " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 51 43 11.623006 -6.150941 3.625922 704 H A 21 0.00000 0.00000 "HIS " " HD1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 20 <> <> + 52 41 10.741987 -5.211527 7.507304 704 H A 21 0.00000 0.00000 "HIS " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <> + 53 41 13.739663 -6.773789 4.911193 704 H A 21 0.00000 0.00000 "HIS " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <> + 54 43 10.166444 -5.079505 1.687341 704 H A 21 0.00000 0.00000 "HIS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + ::: + } + m_bond[56] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 15 1 3 3 + 4 2 30 1 3 3 + 5 2 14 1 3 3 + 6 3 4 1 3 3 + 7 3 16 1 3 3 + 8 3 19 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 42 1 3 3 + 12 6 7 1 3 3 + 13 6 17 1 3 3 + 14 6 31 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 54 1 3 3 + 19 10 11 1 3 3 + 20 10 18 1 3 3 + 21 10 43 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 19 20 1 3 3 + 25 19 25 1 3 3 + 26 19 26 1 3 3 + 27 20 21 1 3 3 + 28 20 22 2 3 3 + 29 21 23 1 3 3 + 30 21 27 1 3 3 + 31 22 24 1 3 3 + 32 22 28 1 3 3 + 33 23 24 2 3 3 + 34 23 29 1 3 3 + 35 31 32 1 3 3 + 36 31 37 1 3 3 + 37 31 38 1 3 3 + 38 32 33 1 3 3 + 39 32 34 2 3 3 + 40 33 35 1 3 3 + 41 33 39 1 3 3 + 42 34 36 1 3 3 + 43 34 40 1 3 3 + 44 35 36 2 3 3 + 45 35 41 1 3 3 + 46 43 44 1 3 3 + 47 43 49 1 3 3 + 48 43 50 1 3 3 + 49 44 45 1 3 3 + 50 44 46 2 3 3 + 51 45 47 1 3 3 + 52 45 51 1 3 3 + 53 46 48 1 3 3 + 54 46 52 1 3 3 + 55 47 48 2 3 3 + 56 47 53 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/HID_3.pdb b/test/PDB/BondsRestoring/HID_3.pdb new file mode 100644 index 0000000..51dbf87 --- /dev/null +++ b/test/PDB/BondsRestoring/HID_3.pdb @@ -0,0 +1,80 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N HIS A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA HIS A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C HIS A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O HIS A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB HIS A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG HIS A 702 18.168 -6.677 1.315 1.00 0.00 C +ATOM 7 ND1 HIS A 702 18.888 -6.853 2.426 1.00 0.00 N +ATOM 8 CD2 HIS A 702 18.466 -7.737 0.493 1.00 0.00 C +ATOM 9 CE1 HIS A 702 19.609 -7.979 2.302 1.00 0.00 C +ATOM 10 NE2 HIS A 702 19.387 -8.564 1.125 1.00 0.00 N +ATOM 11 H2 HIS A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 12 H3 HIS A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 13 HA HIS A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 14 HB2 HIS A 702 16.543 -5.793 0.341 1.00 0.00 H +ATOM 15 HB3 HIS A 702 17.871 -4.684 0.758 1.00 0.00 H +ATOM 16 HD1 HIS A 702 18.825 -6.184 3.180 1.00 0.00 H +ATOM 17 HD2 HIS A 702 17.998 -7.818 -0.477 1.00 0.00 H +ATOM 18 HE1 HIS A 702 20.259 -8.296 3.104 1.00 0.00 H +ATOM 19 H1 HIS A 702 18.145 -4.806 3.502 1.00 0.00 H +ATOM 20 N HIS A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 21 CA HIS A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 22 C HIS A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 23 O HIS A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 24 CB HIS A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 25 CG HIS A 703 13.585 -7.972 1.891 1.00 0.00 C +ATOM 26 ND1 HIS A 703 14.878 -7.640 1.920 1.00 0.00 N +ATOM 27 CD2 HIS A 703 13.504 -9.244 2.405 1.00 0.00 C +ATOM 28 CE1 HIS A 703 15.578 -8.666 2.432 1.00 0.00 C +ATOM 29 NE2 HIS A 703 14.777 -9.683 2.746 1.00 0.00 N +ATOM 30 HA HIS A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 31 HB2 HIS A 703 11.578 -7.395 1.792 1.00 0.00 H +ATOM 32 HB3 HIS A 703 12.503 -7.179 0.287 1.00 0.00 H +ATOM 33 HD1 HIS A 703 15.175 -6.734 1.586 1.00 0.00 H +ATOM 34 HD2 HIS A 703 12.544 -9.733 2.487 1.00 0.00 H +ATOM 35 HE1 HIS A 703 16.650 -8.589 2.539 1.00 0.00 H +ATOM 36 H HIS A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 37 N HIS A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 38 CA HIS A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 39 C HIS A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 40 O HIS A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 41 OXT HIS A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 42 CB HIS A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 43 CG HIS A 704 10.825 -5.570 5.409 1.00 0.00 C +ATOM 44 ND1 HIS A 704 11.783 -6.061 4.619 1.00 0.00 N +ATOM 45 CD2 HIS A 704 11.339 -5.572 6.683 1.00 0.00 C +ATOM 46 CE1 HIS A 704 12.854 -6.361 5.372 1.00 0.00 C +ATOM 47 NE2 HIS A 704 12.632 -6.081 6.655 1.00 0.00 N +ATOM 48 HA HIS A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 49 HB2 HIS A 704 9.067 -4.460 5.633 1.00 0.00 H +ATOM 50 HB3 HIS A 704 8.872 -6.035 4.827 1.00 0.00 H +ATOM 51 HD1 HIS A 704 11.623 -6.151 3.626 1.00 0.00 H +ATOM 52 HD2 HIS A 704 10.742 -5.212 7.507 1.00 0.00 H +ATOM 53 HE1 HIS A 704 13.740 -6.774 4.911 1.00 0.00 H +ATOM 54 H HIS A 704 10.166 -5.080 1.687 1.00 0.00 H +CONECT 39 41 +CONECT 41 39 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/HIE_3.mae b/test/PDB/BondsRestoring/HIE_3.mae new file mode 100644 index 0000000..dc52fa2 --- /dev/null +++ b/test/PDB/BondsRestoring/HIE_3.mae @@ -0,0 +1,372 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + i_m_stars + s_m_entry_id + s_m_entry_name + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + i_m_ct_format + ::: + HIE3 + 0 + 52 + Structure + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 349 + 1 + 1 + 1 + 1 + 1 + 1 + "/home/shehovtsov/ownCloud/SchResults/ChemNext/Hedge.prj/Untitled Folder/fixed_tripeptides" + HID_3.mae + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + 2 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[54] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 H A 75 -0.50000 -0.50000 "HIE " " O " " " 8 0 3 1 FF5757 "O1" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 H A 38 -0.30000 -0.30000 "HIE " " N " " " 7 1 3 1 2F2FFF "N2" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 H A 10 0.25000 0.25000 "HIE " " CA " " " 6 0 3 1 1EE11E "C3" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 H A 10 0.50000 0.50000 "HIE " " C " " " 6 0 3 1 1EE11E "C4" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 H A 38 -0.50000 -0.50000 "HIE " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 H A 10 0.14000 0.14000 "HIE " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 H A 10 0.50000 0.50000 "HIE " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 H A 75 -0.50000 -0.50000 "HIE " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 H A 38 -0.50000 -0.50000 "HIE " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 H A 10 0.04000 0.04000 "HIE " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 H A 10 0.70000 0.70000 "HIE " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 H A 75 -0.80000 -0.80000 "HIE " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 H A 75 -0.80000 -0.80000 "HIE " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 16.749240 -4.913557 4.375329 702 H A 21 0.00000 0.00000 "HIE " " H2 " " " 1 0 3 1 FFFFFF "H14" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 44 17.400988 -6.265442 3.692004 702 H A 21 0.00000 0.00000 "HIE " " H3 " " " 1 0 3 1 FFFFFF "H15" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 45 <> <> + 16 41 16.297161 -3.959271 2.261460 702 H A 21 0.00000 0.00000 "HIE " " HA " " " 1 0 3 0 FFFFFF "H16" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 -1 <> <> + 17 41 12.295224 -5.033197 0.816483 703 H A 21 0.00000 0.00000 "HIE " " HA " " " 1 0 3 0 FFFFFF "H17" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 -1 <> <> + 18 41 8.544335 -4.749933 3.048741 704 H A 21 0.00000 0.00000 "HIE " " HA " " " 1 0 3 0 FFFFFF "H18" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 -1 <> <> + 19 44 18.144507 -4.805632 3.502489 702 H A 21 0.00000 0.00000 "HIE " " H3 " " " 1 0 3 1 FFFFFF "H30" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 -1 <> <> + 20 43 14.257990 -4.277618 1.266790 703 H A 21 0.00000 0.00000 "HIE " " H " " " 1 0 3 1 FFFFFF "H42" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 21 43 10.166444 -5.079505 1.687341 704 H A 21 0.00000 0.00000 "HIE " " H " " " 1 0 3 1 FFFFFF "H54" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 H A 2 0.00000 0.00000 "HIE " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 2 18.168374 -6.677107 1.314537 702 H A 2 0.00000 0.00000 "HIE " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 25 18.887996 -6.853335 2.425813 702 H A 43 0.00000 0.00000 "HIE " " ND1" " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 2 18.466373 -7.737468 0.492647 702 H A 2 0.00000 0.00000 "HIE " " CD2" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 2 19.608771 -7.979442 2.301752 702 H A 2 0.00000 0.00000 "HIE " " CE1" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 25 19.387400 -8.563521 1.125046 702 H A 43 0.00000 0.00000 "HIE " " NE2" " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 16.543057 -5.793099 0.341153 702 H A 21 0.00000 0.00000 "HIE " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 17.870748 -4.683928 0.758426 702 H A 21 0.00000 0.00000 "HIE " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 17.997584 -7.817502 -0.477008 702 H A 21 0.00000 0.00000 "HIE " " HD2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 20.259018 -8.295527 3.104042 702 H A 21 0.00000 0.00000 "HIE " " HE1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 43 19.722647 -9.395107 0.660100 702 H A 21 0.00000 0.00000 "HIE " " HE2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 3 12.517150 -7.038987 1.367574 703 H A 2 0.00000 0.00000 "HIE " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 2 13.585023 -7.971931 1.890603 703 H A 2 0.00000 0.00000 "HIE " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 25 14.878421 -7.640125 1.920156 703 H A 43 0.00000 0.00000 "HIE " " ND1" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 2 13.503638 -9.243687 2.405079 703 H A 2 0.00000 0.00000 "HIE " " CD2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 2 15.577746 -8.665890 2.431798 703 H A 2 0.00000 0.00000 "HIE " " CE1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 25 14.776932 -9.683143 2.745938 703 H A 43 0.00000 0.00000 "HIE " " NE2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 41 11.578134 -7.394693 1.791628 703 H A 21 0.00000 0.00000 "HIE " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 41 12.503364 -7.179327 0.286734 703 H A 21 0.00000 0.00000 "HIE " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 41 12.544217 -9.732826 2.486654 703 H A 21 0.00000 0.00000 "HIE " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 41 16.649662 -8.588656 2.538711 703 H A 21 0.00000 0.00000 "HIE " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 43 14.904758 -10.604831 3.138687 703 H A 21 0.00000 0.00000 "HIE " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 3 9.479205 -5.131188 4.878850 704 H A 2 0.00000 0.00000 "HIE " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 2 10.825091 -5.569557 5.408682 704 H A 2 0.00000 0.00000 "HIE " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 25 11.783424 -6.061459 4.619078 704 H A 43 0.00000 0.00000 "HIE " " ND1" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 2 11.339385 -5.572387 6.683109 704 H A 2 0.00000 0.00000 "HIE " " CD2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 2 12.854136 -6.361410 5.371828 704 H A 2 0.00000 0.00000 "HIE " " CE1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 25 12.632143 -6.080890 6.655112 704 H A 43 0.00000 0.00000 "HIE " " NE2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 41 9.067296 -4.460238 5.632678 704 H A 21 0.00000 0.00000 "HIE " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 41 8.871803 -6.034752 4.826561 704 H A 21 0.00000 0.00000 "HIE " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 41 10.741987 -5.211528 7.507304 704 H A 21 0.00000 0.00000 "HIE " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 41 13.739663 -6.773789 4.911193 704 H A 21 0.00000 0.00000 "HIE " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 43 13.162885 -6.158595 7.510902 704 H A 21 0.00000 0.00000 "HIE " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[56] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 15 1 3 3 + 4 2 19 1 3 3 + 5 2 14 1 3 3 + 6 3 4 1 3 3 + 7 3 16 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 20 1 3 3 + 12 6 7 1 3 3 + 13 6 17 1 3 3 + 14 6 33 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 21 1 3 3 + 19 10 11 1 3 3 + 20 10 18 1 3 3 + 21 10 44 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 28 1 3 3 + 26 22 29 1 3 3 + 27 23 24 1 3 3 + 28 23 25 2 3 3 + 29 24 26 2 3 3 + 30 25 27 1 3 3 + 31 25 30 1 3 3 + 32 26 27 1 3 3 + 33 26 31 1 3 3 + 34 27 32 1 3 3 + 35 33 34 1 3 3 + 36 33 39 1 3 3 + 37 33 40 1 3 3 + 38 34 35 1 3 3 + 39 34 36 2 3 3 + 40 35 37 2 3 3 + 41 36 38 1 3 3 + 42 36 41 1 3 3 + 43 37 38 1 3 3 + 44 37 42 1 3 3 + 45 38 43 1 3 3 + 46 44 45 1 3 3 + 47 44 50 1 3 3 + 48 44 51 1 3 3 + 49 45 46 1 3 3 + 50 45 47 2 3 3 + 51 46 48 2 3 3 + 52 47 49 1 3 3 + 53 47 52 1 3 3 + 54 48 49 1 3 3 + 55 48 53 1 3 3 + 56 49 54 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/HIE_3.pdb b/test/PDB/BondsRestoring/HIE_3.pdb new file mode 100644 index 0000000..af5f6da --- /dev/null +++ b/test/PDB/BondsRestoring/HIE_3.pdb @@ -0,0 +1,80 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N HIS A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA HIS A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C HIS A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O HIS A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB HIS A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG HIS A 702 18.168 -6.677 1.315 1.00 0.00 C +ATOM 7 ND1 HIS A 702 18.888 -6.853 2.426 1.00 0.00 N +ATOM 8 CD2 HIS A 702 18.466 -7.737 0.493 1.00 0.00 C +ATOM 9 CE1 HIS A 702 19.609 -7.979 2.302 1.00 0.00 C +ATOM 10 NE2 HIS A 702 19.387 -8.564 1.125 1.00 0.00 N +ATOM 11 H2 HIS A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 12 H3 HIS A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 13 HA HIS A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 14 H1 HIS A 702 18.145 -4.806 3.502 1.00 0.00 H +ATOM 15 HB2 HIS A 702 16.543 -5.793 0.341 1.00 0.00 H +ATOM 16 HB3 HIS A 702 17.871 -4.684 0.758 1.00 0.00 H +ATOM 17 HD2 HIS A 702 17.998 -7.818 -0.477 1.00 0.00 H +ATOM 18 HE1 HIS A 702 20.259 -8.296 3.104 1.00 0.00 H +ATOM 19 HE2 HIS A 702 19.723 -9.395 0.660 1.00 0.00 H +ATOM 20 N HIS A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 21 CA HIS A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 22 C HIS A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 23 O HIS A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 24 CB HIS A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 25 CG HIS A 703 13.585 -7.972 1.891 1.00 0.00 C +ATOM 26 ND1 HIS A 703 14.878 -7.640 1.920 1.00 0.00 N +ATOM 27 CD2 HIS A 703 13.504 -9.244 2.405 1.00 0.00 C +ATOM 28 CE1 HIS A 703 15.578 -8.666 2.432 1.00 0.00 C +ATOM 29 NE2 HIS A 703 14.777 -9.683 2.746 1.00 0.00 N +ATOM 30 HA HIS A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 31 H HIS A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 32 HB2 HIS A 703 11.578 -7.395 1.792 1.00 0.00 H +ATOM 33 HB3 HIS A 703 12.503 -7.179 0.287 1.00 0.00 H +ATOM 34 HD2 HIS A 703 12.544 -9.733 2.487 1.00 0.00 H +ATOM 35 HE1 HIS A 703 16.650 -8.589 2.539 1.00 0.00 H +ATOM 36 HE2 HIS A 703 14.905 -10.605 3.139 1.00 0.00 H +ATOM 37 N HIS A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 38 CA HIS A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 39 C HIS A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 40 O HIS A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 41 OXT HIS A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 42 CB HIS A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 43 CG HIS A 704 10.825 -5.570 5.409 1.00 0.00 C +ATOM 44 ND1 HIS A 704 11.783 -6.061 4.619 1.00 0.00 N +ATOM 45 CD2 HIS A 704 11.339 -5.572 6.683 1.00 0.00 C +ATOM 46 CE1 HIS A 704 12.854 -6.361 5.372 1.00 0.00 C +ATOM 47 NE2 HIS A 704 12.632 -6.081 6.655 1.00 0.00 N +ATOM 48 HA HIS A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 49 H HIS A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 50 HB2 HIS A 704 9.067 -4.460 5.633 1.00 0.00 H +ATOM 51 HB3 HIS A 704 8.872 -6.035 4.827 1.00 0.00 H +ATOM 52 HD2 HIS A 704 10.742 -5.212 7.507 1.00 0.00 H +ATOM 53 HE1 HIS A 704 13.740 -6.774 4.911 1.00 0.00 H +ATOM 54 HE2 HIS A 704 13.163 -6.159 7.511 1.00 0.00 H +CONECT 39 41 +CONECT 41 39 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/HIP_3.mae b/test/PDB/BondsRestoring/HIP_3.mae new file mode 100644 index 0000000..4a61775 --- /dev/null +++ b/test/PDB/BondsRestoring/HIP_3.mae @@ -0,0 +1,378 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + i_m_stars + s_m_entry_id + s_m_entry_name + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + i_m_ct_format + ::: + HIP3 + 0 + 52 + Structure + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 349 + 1 + 1 + 1 + 1 + 1 + 1 + "/home/shehovtsov/ownCloud/SchResults/ChemNext/Hedge.prj/Untitled Folder/fixed_tripeptides" + HID_3.mae + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + 2 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[57] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 H A 75 -0.50000 -0.50000 "HIP " " O " " " 8 0 3 1 FF5757 "O1" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 H A 38 -0.30000 -0.30000 "HIP " " N " " " 7 1 3 1 2F2FFF "N2" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 H A 10 0.25000 0.25000 "HIP " " CA " " " 6 0 3 1 1EE11E "C3" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 H A 10 0.50000 0.50000 "HIP " " C " " " 6 0 3 1 1EE11E "C4" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 H A 38 -0.50000 -0.50000 "HIP " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 H A 10 0.14000 0.14000 "HIP " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 H A 10 0.50000 0.50000 "HIP " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 H A 75 -0.50000 -0.50000 "HIP " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 H A 38 -0.50000 -0.50000 "HIP " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 H A 10 0.04000 0.04000 "HIP " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 H A 10 0.70000 0.70000 "HIP " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 H A 75 -0.80000 -0.80000 "HIP " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 H A 75 -0.80000 -0.80000 "HIP " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 16.749240 -4.913557 4.375329 702 H A 21 0.00000 0.00000 "HIP " " H2 " " " 1 0 3 1 FFFFFF "H14" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 44 17.400988 -6.265442 3.692004 702 H A 21 0.00000 0.00000 "HIP " " H3 " " " 1 0 3 1 FFFFFF "H15" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 45 <> <> + 16 41 16.297161 -3.959271 2.261460 702 H A 21 0.00000 0.00000 "HIP " " HA " " " 1 0 3 0 FFFFFF "H16" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 -1 <> <> + 17 41 12.295224 -5.033197 0.816483 703 H A 21 0.00000 0.00000 "HIP " " HA " " " 1 0 3 0 FFFFFF "H17" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 -1 <> <> + 18 41 8.544335 -4.749933 3.048741 704 H A 21 0.00000 0.00000 "HIP " " HA " " " 1 0 3 0 FFFFFF "H18" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 -1 <> <> + 19 44 18.144507 -4.805632 3.502489 702 H A 21 0.00000 0.00000 "HIP " " H3 " " " 1 0 3 1 FFFFFF "H30" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 -1 <> <> + 20 43 14.257990 -4.277618 1.266790 703 H A 21 0.00000 0.00000 "HIP " " H " " " 1 0 3 1 FFFFFF "H42" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 21 43 10.166444 -5.079505 1.687341 704 H A 21 0.00000 0.00000 "HIP " " H " " " 1 0 3 1 FFFFFF "H54" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 H A 2 0.00000 0.00000 "HIP " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 2 18.168374 -6.677107 1.314537 702 H A 2 0.00000 0.00000 "HIP " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 31 18.887996 -6.853335 2.425813 702 H A 43 0.00000 0.00000 "HIP " " ND1" " " 7 1 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 2 18.466373 -7.737468 0.492647 702 H A 2 0.00000 0.00000 "HIP " " CD2" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 2 19.608771 -7.979442 2.301752 702 H A 2 0.00000 0.00000 "HIP " " CE1" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 25 19.387400 -8.563521 1.125046 702 H A 43 0.00000 0.00000 "HIP " " NE2" " " 7 0 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 16.543057 -5.793099 0.341153 702 H A 21 0.00000 0.00000 "HIP " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 17.870748 -4.683928 0.758426 702 H A 21 0.00000 0.00000 "HIP " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 44 18.824825 -6.184259 3.179767 702 H A 21 0.00000 0.00000 "HIP " " HD1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 17.997584 -7.817502 -0.477008 702 H A 21 0.00000 0.00000 "HIP " " HD2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 41 20.259018 -8.295527 3.104042 702 H A 21 0.00000 0.00000 "HIP " " HE1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 43 19.722647 -9.395107 0.660100 702 H A 21 0.00000 0.00000 "HIP " " HE2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 3 12.517150 -7.038987 1.367574 703 H A 2 0.00000 0.00000 "HIP " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 2 13.585023 -7.971931 1.890603 703 H A 2 0.00000 0.00000 "HIP " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 31 14.878421 -7.640125 1.920156 703 H A 43 0.00000 0.00000 "HIP " " ND1" " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 2 13.503638 -9.243687 2.405079 703 H A 2 0.00000 0.00000 "HIP " " CD2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 2 15.577746 -8.665890 2.431798 703 H A 2 0.00000 0.00000 "HIP " " CE1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 25 14.776932 -9.683143 2.745938 703 H A 43 0.00000 0.00000 "HIP " " NE2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 41 11.578134 -7.394693 1.791628 703 H A 21 0.00000 0.00000 "HIP " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 41 12.503364 -7.179327 0.286734 703 H A 21 0.00000 0.00000 "HIP " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 44 15.175207 -6.734473 1.585773 703 H A 21 0.00000 0.00000 "HIP " " HD1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 41 12.544217 -9.732826 2.486654 703 H A 21 0.00000 0.00000 "HIP " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 41 16.649662 -8.588656 2.538711 703 H A 21 0.00000 0.00000 "HIP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 43 14.904758 -10.604831 3.138687 703 H A 21 0.00000 0.00000 "HIP " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 3 9.479205 -5.131188 4.878850 704 H A 2 0.00000 0.00000 "HIP " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 2 10.825091 -5.569557 5.408682 704 H A 2 0.00000 0.00000 "HIP " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 31 11.783424 -6.061459 4.619078 704 H A 43 0.00000 0.00000 "HIP " " ND1" " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 2 11.339385 -5.572387 6.683109 704 H A 2 0.00000 0.00000 "HIP " " CD2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 2 12.854136 -6.361410 5.371828 704 H A 2 0.00000 0.00000 "HIP " " CE1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 25 12.632143 -6.080890 6.655112 704 H A 43 0.00000 0.00000 "HIP " " NE2" " " 7 0 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 41 9.067296 -4.460238 5.632678 704 H A 21 0.00000 0.00000 "HIP " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 41 8.871803 -6.034752 4.826561 704 H A 21 0.00000 0.00000 "HIP " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 44 11.623006 -6.150941 3.625922 704 H A 21 0.00000 0.00000 "HIP " " HD1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 55 41 10.741987 -5.211528 7.507304 704 H A 21 0.00000 0.00000 "HIP " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 56 41 13.739663 -6.773789 4.911193 704 H A 21 0.00000 0.00000 "HIP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 57 43 13.162885 -6.158595 7.510902 704 H A 21 0.00000 0.00000 "HIP " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 15 1 3 3 + 4 2 19 1 3 3 + 5 2 14 1 3 3 + 6 3 4 1 3 3 + 7 3 16 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 20 1 3 3 + 12 6 7 1 3 3 + 13 6 17 1 3 3 + 14 6 34 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 21 1 3 3 + 19 10 11 1 3 3 + 20 10 18 1 3 3 + 21 10 46 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 28 1 3 3 + 26 22 29 1 3 3 + 27 23 24 1 3 3 + 28 23 25 2 3 3 + 29 24 26 2 3 3 + 30 24 30 1 3 3 + 31 25 27 1 3 3 + 32 25 31 1 3 3 + 33 26 27 1 3 3 + 34 26 32 1 3 3 + 35 27 33 1 3 3 + 36 34 35 1 3 3 + 37 34 40 1 3 3 + 38 34 41 1 3 3 + 39 35 36 1 3 3 + 40 35 37 2 3 3 + 41 36 38 2 3 3 + 42 36 42 1 3 3 + 43 37 39 1 3 3 + 44 37 43 1 3 3 + 45 38 39 1 3 3 + 46 38 44 1 3 3 + 47 39 45 1 3 3 + 48 46 47 1 3 3 + 49 46 52 1 3 3 + 50 46 53 1 3 3 + 51 47 48 1 3 3 + 52 47 49 2 3 3 + 53 48 50 2 3 3 + 54 48 54 1 3 3 + 55 49 51 1 3 3 + 56 49 55 1 3 3 + 57 50 51 1 3 3 + 58 50 56 1 3 3 + 59 51 57 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/HIP_3.pdb b/test/PDB/BondsRestoring/HIP_3.pdb new file mode 100644 index 0000000..70b3737 --- /dev/null +++ b/test/PDB/BondsRestoring/HIP_3.pdb @@ -0,0 +1,83 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N HIS A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA HIS A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C HIS A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O HIS A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB HIS A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG HIS A 702 18.168 -6.677 1.315 1.00 0.00 C +ATOM 7 ND1 HIS A 702 18.888 -6.853 2.426 1.00 0.00 N1+ +ATOM 8 CD2 HIS A 702 18.466 -7.737 0.493 1.00 0.00 C +ATOM 9 CE1 HIS A 702 19.609 -7.979 2.302 1.00 0.00 C +ATOM 10 NE2 HIS A 702 19.387 -8.564 1.125 1.00 0.00 N +ATOM 11 H2 HIS A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 12 H3 HIS A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 13 HA HIS A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 14 H1 HIS A 702 18.145 -4.806 3.502 1.00 0.00 H +ATOM 15 HB2 HIS A 702 16.543 -5.793 0.341 1.00 0.00 H +ATOM 16 HB3 HIS A 702 17.871 -4.684 0.758 1.00 0.00 H +ATOM 17 HD1 HIS A 702 18.825 -6.184 3.180 1.00 0.00 H +ATOM 18 HD2 HIS A 702 17.998 -7.818 -0.477 1.00 0.00 H +ATOM 19 HE1 HIS A 702 20.259 -8.296 3.104 1.00 0.00 H +ATOM 20 HE2 HIS A 702 19.723 -9.395 0.660 1.00 0.00 H +ATOM 21 N HIS A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 22 CA HIS A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 23 C HIS A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 24 O HIS A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 25 CB HIS A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 26 CG HIS A 703 13.585 -7.972 1.891 1.00 0.00 C +ATOM 27 ND1 HIS A 703 14.878 -7.640 1.920 1.00 0.00 N1+ +ATOM 28 CD2 HIS A 703 13.504 -9.244 2.405 1.00 0.00 C +ATOM 29 CE1 HIS A 703 15.578 -8.666 2.432 1.00 0.00 C +ATOM 30 NE2 HIS A 703 14.777 -9.683 2.746 1.00 0.00 N +ATOM 31 HA HIS A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 32 H HIS A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 33 HB2 HIS A 703 11.578 -7.395 1.792 1.00 0.00 H +ATOM 34 HB3 HIS A 703 12.503 -7.179 0.287 1.00 0.00 H +ATOM 35 HD1 HIS A 703 15.175 -6.734 1.586 1.00 0.00 H +ATOM 36 HD2 HIS A 703 12.544 -9.733 2.487 1.00 0.00 H +ATOM 37 HE1 HIS A 703 16.650 -8.589 2.539 1.00 0.00 H +ATOM 38 HE2 HIS A 703 14.905 -10.605 3.139 1.00 0.00 H +ATOM 39 N HIS A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 40 CA HIS A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 41 C HIS A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 42 O HIS A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 43 OXT HIS A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 44 CB HIS A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 45 CG HIS A 704 10.825 -5.570 5.409 1.00 0.00 C +ATOM 46 ND1 HIS A 704 11.783 -6.061 4.619 1.00 0.00 N1+ +ATOM 47 CD2 HIS A 704 11.339 -5.572 6.683 1.00 0.00 C +ATOM 48 CE1 HIS A 704 12.854 -6.361 5.372 1.00 0.00 C +ATOM 49 NE2 HIS A 704 12.632 -6.081 6.655 1.00 0.00 N +ATOM 50 HA HIS A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 51 H HIS A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 52 HB2 HIS A 704 9.067 -4.460 5.633 1.00 0.00 H +ATOM 53 HB3 HIS A 704 8.872 -6.035 4.827 1.00 0.00 H +ATOM 54 HD1 HIS A 704 11.623 -6.151 3.626 1.00 0.00 H +ATOM 55 HD2 HIS A 704 10.742 -5.212 7.507 1.00 0.00 H +ATOM 56 HE1 HIS A 704 13.740 -6.774 4.911 1.00 0.00 H +ATOM 57 HE2 HIS A 704 13.163 -6.159 7.511 1.00 0.00 H +CONECT 41 43 +CONECT 43 41 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/ILE_3.mae b/test/PDB/BondsRestoring/ILE_3.mae new file mode 100644 index 0000000..4c6487f --- /dev/null +++ b/test/PDB/BondsRestoring/ILE_3.mae @@ -0,0 +1,381 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + ILE3 + Structure + 0 + 276 + ala3 + -879.015869140625 + 2.49404549598694 + 22.6306381225586 + 10.0223264694214 + 0.0365297868847847 + 11.4202756881714 + -448.666320800781 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 275 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -476.953399658203 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 I A 75 -0.50000 -0.50000 "ILE " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 I A 38 -0.30000 -0.30000 "ILE " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 I A 10 0.25000 0.25000 "ILE " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 I A 10 0.50000 0.50000 "ILE " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 I A 38 -0.50000 -0.50000 "ILE " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 I A 10 0.14000 0.14000 "ILE " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 I A 10 0.50000 0.50000 "ILE " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 I A 75 -0.50000 -0.50000 "ILE " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 I A 38 -0.50000 -0.50000 "ILE " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 I A 10 0.04000 0.04000 "ILE " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 I A 10 0.70000 0.70000 "ILE " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 I A 75 -0.80000 -0.80000 "ILE " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 I A 75 -0.80000 -0.80000 "ILE " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 3 17.243256 -5.497465 1.122448 702 I A 10 0.00000 0.00000 "ILE " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 3 17.277433 -4.403533 0.035229 702 I A 10 0.00000 0.00000 "ILE " " CG1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 -1 <> <> + 16 3 16.670080 -6.816202 0.573552 702 I A 10 0.00000 0.00000 "ILE " " CG2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 -1 <> <> + 17 3 18.022825 -4.705263 -1.274762 702 I A 10 0.00000 0.00000 "ILE " " CD1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 -1 <> <> + 18 3 12.517151 -7.038987 1.367573 703 I A 10 0.00000 0.00000 "ILE " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 -1 <> <> + 19 3 12.553180 -7.291769 -0.153842 703 I A 10 0.00000 0.00000 "ILE " " CG1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 -1 <> <> + 20 3 11.226869 -7.592864 1.997875 703 I A 10 0.00000 0.00000 "ILE " " CG2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 -1 <> <> + 21 3 12.394892 -8.736790 -0.653428 703 I A 10 0.00000 0.00000 "ILE " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 -1 <> <> + 22 3 9.479205 -5.131189 4.878849 704 I A 10 0.00000 0.00000 "ILE " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 -1 <> <> + 23 3 8.117574 -5.794587 5.171705 704 I A 10 0.00000 0.00000 "ILE " " CG1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 -1 <> <> + 24 3 9.880262 -4.155191 5.999326 704 I A 10 0.00000 0.00000 "ILE " " CG2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 -1 <> <> + 25 3 7.947198 -6.545310 6.502162 704 I A 10 0.00000 0.00000 "ILE " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 -1 <> <> + 26 44 18.144641 -4.805768 3.503240 702 I A 21 0.00000 0.00000 "ILE " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 45 <> <> + 27 44 16.749240 -4.913557 4.375329 702 I A 21 0.00000 0.00000 "ILE " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 -1 <> <> + 28 44 17.400988 -6.265442 3.692004 702 I A 21 0.00000 0.00000 "ILE " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 -1 <> <> + 29 41 16.297161 -3.959271 2.261460 702 I A 21 0.00000 0.00000 "ILE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 -1 <> <> + 30 43 14.257990 -4.277618 1.266790 703 I A 21 0.00000 0.00000 "ILE " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 -1 <> <> + 31 41 12.295224 -5.033197 0.816483 703 I A 21 0.00000 0.00000 "ILE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 -1 <> <> + 32 43 10.166444 -5.079505 1.687341 704 I A 21 0.00000 0.00000 "ILE " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 -1 <> <> + 33 41 8.544335 -4.749933 3.048741 704 I A 21 0.00000 0.00000 "ILE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 -1 <> <> + 34 41 18.270860 -5.687500 1.432313 702 I A 21 0.00000 0.00000 "ILE " " HB " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 -1 <> <> + 35 41 17.672281 -3.483762 0.466758 702 I A 21 0.00000 0.00000 "ILE " "HG13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 -1 <> <> + 36 41 16.256869 -4.099113 -0.196886 702 I A 21 0.00000 0.00000 "ILE " "HG12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 -1 <> <> + 37 41 17.241306 -7.124694 -0.302024 702 I A 21 0.00000 0.00000 "ILE " "HG21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 -1 <> <> + 38 41 16.735636 -7.588390 1.340055 702 I A 21 0.00000 0.00000 "ILE " "HG22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 -1 <> <> + 39 41 15.626799 -6.670775 0.293345 702 I A 21 0.00000 0.00000 "ILE " "HG23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 -1 <> <> + 40 41 17.958206 -3.842125 -1.937270 702 I A 21 0.00000 0.00000 "ILE " "HD11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 -1 <> <> + 41 41 19.069469 -4.918045 -1.057139 702 I A 21 0.00000 0.00000 "ILE " "HD12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 -1 <> <> + 42 41 17.570123 -5.569886 -1.760137 702 I A 21 0.00000 0.00000 "ILE " "HD13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 43 41 13.357296 -7.573244 1.811224 703 I A 21 0.00000 0.00000 "ILE " " HB " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 -1 <> <> + 44 41 13.471311 -6.871011 -0.563839 703 I A 21 0.00000 0.00000 "ILE " "HG13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 -1 <> <> + 45 41 11.805862 -6.662992 -0.637841 703 I A 21 0.00000 0.00000 "ILE " "HG12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 46 41 11.128132 -8.650770 1.754593 703 I A 21 0.00000 0.00000 "ILE " "HG21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 47 41 11.269714 -7.471960 3.080301 703 I A 21 0.00000 0.00000 "ILE " "HG22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 48 41 10.367690 -7.048674 1.605743 703 I A 21 0.00000 0.00000 "ILE " "HG23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 49 41 12.441320 -8.752450 -1.742326 703 I A 21 0.00000 0.00000 "ILE " "HD11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 50 41 13.197581 -9.352211 -0.247169 703 I A 21 0.00000 0.00000 "ILE " "HD12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 51 41 11.433370 -9.131857 -0.325559 703 I A 21 0.00000 0.00000 "ILE " "HD13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 52 41 10.230347 -5.920263 4.843513 704 I A 21 0.00000 0.00000 "ILE " " HB " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <> + 53 41 7.862144 -6.463076 4.349526 704 I A 21 0.00000 0.00000 "ILE " "HG13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <> + 54 41 7.329468 -5.047176 5.080247 704 I A 21 0.00000 0.00000 "ILE " "HG12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + 55 41 9.874888 -4.677512 6.956014 704 I A 21 0.00000 0.00000 "ILE " "HG21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 -1 <> <> + 56 41 10.879855 -3.767219 5.803386 704 I A 21 0.00000 0.00000 "ILE " "HG22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 -1 <> <> + 57 41 9.170474 -3.328661 6.033224 704 I A 21 0.00000 0.00000 "ILE " "HG23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 -1 <> <> + 58 41 6.939081 -6.955456 6.562002 704 I A 21 0.00000 0.00000 "ILE " "HD11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 -1 <> <> + 59 41 8.672894 -7.356723 6.557612 704 I A 21 0.00000 0.00000 "ILE " "HD12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 -1 <> <> + 60 41 8.108630 -5.856860 7.331666 704 I A 21 0.00000 0.00000 "ILE " "HD13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 -1 <> <> + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 26 1 3 3 + 4 2 27 1 3 3 + 5 2 28 1 3 3 + 6 3 4 1 3 3 + 7 3 14 1 3 3 + 8 3 29 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 30 1 3 3 + 12 6 7 1 3 3 + 13 6 18 1 3 3 + 14 6 31 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 32 1 3 3 + 19 10 11 1 3 3 + 20 10 22 1 3 3 + 21 10 33 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 14 15 1 3 3 + 25 14 16 1 3 3 + 26 14 34 1 3 3 + 27 15 17 1 3 3 + 28 15 35 1 3 3 + 29 15 36 1 3 3 + 30 16 37 1 3 3 + 31 16 38 1 3 3 + 32 16 39 1 3 3 + 33 17 40 1 3 3 + 34 17 41 1 3 3 + 35 17 42 1 3 3 + 36 18 19 1 3 3 + 37 18 20 1 3 3 + 38 18 43 1 3 3 + 39 19 21 1 3 3 + 40 19 44 1 3 3 + 41 19 45 1 3 3 + 42 20 46 1 3 3 + 43 20 47 1 3 3 + 44 20 48 1 3 3 + 45 21 49 1 3 3 + 46 21 50 1 3 3 + 47 21 51 1 3 3 + 48 22 23 1 3 3 + 49 22 24 1 3 3 + 50 22 52 1 3 3 + 51 23 25 1 3 3 + 52 23 53 1 3 3 + 53 23 54 1 3 3 + 54 24 55 1 3 3 + 55 24 56 1 3 3 + 56 24 57 1 3 3 + 57 25 58 1 3 3 + 58 25 59 1 3 3 + 59 25 60 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/ILE_3.pdb b/test/PDB/BondsRestoring/ILE_3.pdb new file mode 100644 index 0000000..ae10536 --- /dev/null +++ b/test/PDB/BondsRestoring/ILE_3.pdb @@ -0,0 +1,84 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N ILE A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA ILE A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C ILE A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O ILE A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB ILE A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG1 ILE A 702 17.277 -4.404 0.035 1.00 0.00 C +ATOM 7 CG2 ILE A 702 16.670 -6.816 0.574 1.00 0.00 C +ATOM 8 CD1 ILE A 702 18.023 -4.705 -1.275 1.00 0.00 C +ATOM 9 H1 ILE A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 10 H2 ILE A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 11 H3 ILE A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 12 HA ILE A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 13 HB ILE A 702 18.271 -5.688 1.432 1.00 0.00 H +ATOM 14 HG13 ILE A 702 17.672 -3.484 0.467 1.00 0.00 H +ATOM 15 HG12 ILE A 702 16.257 -4.099 -0.197 1.00 0.00 H +ATOM 16 HG21 ILE A 702 17.241 -7.125 -0.302 1.00 0.00 H +ATOM 17 HG22 ILE A 702 16.736 -7.588 1.340 1.00 0.00 H +ATOM 18 HG23 ILE A 702 15.627 -6.671 0.293 1.00 0.00 H +ATOM 19 HD11 ILE A 702 17.958 -3.842 -1.937 1.00 0.00 H +ATOM 20 HD12 ILE A 702 19.069 -4.918 -1.057 1.00 0.00 H +ATOM 21 HD13 ILE A 702 17.570 -5.570 -1.760 1.00 0.00 H +ATOM 22 N ILE A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 23 CA ILE A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 24 C ILE A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 25 O ILE A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 26 CB ILE A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 27 CG1 ILE A 703 12.553 -7.292 -0.154 1.00 0.00 C +ATOM 28 CG2 ILE A 703 11.227 -7.593 1.998 1.00 0.00 C +ATOM 29 CD1 ILE A 703 12.395 -8.737 -0.653 1.00 0.00 C +ATOM 30 H ILE A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 31 HA ILE A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 32 HB ILE A 703 13.357 -7.573 1.811 1.00 0.00 H +ATOM 33 HG13 ILE A 703 13.471 -6.871 -0.564 1.00 0.00 H +ATOM 34 HG12 ILE A 703 11.806 -6.663 -0.638 1.00 0.00 H +ATOM 35 HG21 ILE A 703 11.128 -8.651 1.755 1.00 0.00 H +ATOM 36 HG22 ILE A 703 11.270 -7.472 3.080 1.00 0.00 H +ATOM 37 HG23 ILE A 703 10.368 -7.049 1.606 1.00 0.00 H +ATOM 38 HD11 ILE A 703 12.441 -8.752 -1.742 1.00 0.00 H +ATOM 39 HD12 ILE A 703 13.198 -9.352 -0.247 1.00 0.00 H +ATOM 40 HD13 ILE A 703 11.433 -9.132 -0.326 1.00 0.00 H +ATOM 41 N ILE A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 42 CA ILE A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 43 C ILE A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 44 O ILE A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 45 OXT ILE A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 46 CB ILE A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 47 CG1 ILE A 704 8.118 -5.795 5.172 1.00 0.00 C +ATOM 48 CG2 ILE A 704 9.880 -4.155 5.999 1.00 0.00 C +ATOM 49 CD1 ILE A 704 7.947 -6.545 6.502 1.00 0.00 C +ATOM 50 H ILE A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 51 HA ILE A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 52 HB ILE A 704 10.230 -5.920 4.844 1.00 0.00 H +ATOM 53 HG13 ILE A 704 7.862 -6.463 4.350 1.00 0.00 H +ATOM 54 HG12 ILE A 704 7.329 -5.047 5.080 1.00 0.00 H +ATOM 55 HG21 ILE A 704 9.875 -4.678 6.956 1.00 0.00 H +ATOM 56 HG22 ILE A 704 10.880 -3.767 5.803 1.00 0.00 H +ATOM 57 HG23 ILE A 704 9.170 -3.329 6.033 1.00 0.00 H +ATOM 58 HD11 ILE A 704 6.939 -6.955 6.562 1.00 0.00 H +ATOM 59 HD12 ILE A 704 8.673 -7.357 6.558 1.00 0.00 H +ATOM 60 HD13 ILE A 704 8.109 -5.857 7.332 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/LEU_3.mae b/test/PDB/BondsRestoring/LEU_3.mae new file mode 100644 index 0000000..8c83f3e --- /dev/null +++ b/test/PDB/BondsRestoring/LEU_3.mae @@ -0,0 +1,381 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + LEU3 + Structure + 0 + 279 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 278 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 L A 75 -0.50000 -0.50000 "LEU " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 L A 38 -0.30000 -0.30000 "LEU " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 L A 10 0.25000 0.25000 "LEU " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 L A 10 0.50000 0.50000 "LEU " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 L A 38 -0.50000 -0.50000 "LEU " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 L A 10 0.14000 0.14000 "LEU " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 L A 10 0.50000 0.50000 "LEU " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 L A 75 -0.50000 -0.50000 "LEU " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 L A 38 -0.50000 -0.50000 "LEU " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 L A 10 0.04000 0.04000 "LEU " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 L A 10 0.70000 0.70000 "LEU " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 L A 75 -0.80000 -0.80000 "LEU " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "LEU " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 3 17.243256 -5.497465 1.122448 702 L A 10 0.00000 0.00000 "LEU " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 3 17.426195 -4.585071 -0.115194 702 L A 10 0.00000 0.00000 "LEU " " CG " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 -1 <> <> + 16 3 18.237225 -5.262159 -1.217563 702 L A 10 0.00000 0.00000 "LEU " " CD1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 -1 <> <> + 17 3 16.071583 -4.125428 -0.653929 702 L A 10 0.00000 0.00000 "LEU " " CD2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 -1 <> <> + 18 3 12.517151 -7.038987 1.367573 703 L A 10 0.00000 0.00000 "LEU " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 -1 <> <> + 19 3 12.516185 -7.560679 -0.090345 703 L A 10 0.00000 0.00000 "LEU " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 -1 <> <> + 20 3 12.330136 -9.074492 -0.162373 703 L A 10 0.00000 0.00000 "LEU " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 -1 <> <> + 21 3 11.445587 -6.850673 -0.918714 703 L A 10 0.00000 0.00000 "LEU " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 -1 <> <> + 22 3 9.479205 -5.131189 4.878849 704 L A 10 0.00000 0.00000 "LEU " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 -1 <> <> + 23 3 8.231039 -5.875766 5.413053 704 L A 10 0.00000 0.00000 "LEU " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 -1 <> <> + 24 3 8.471686 -6.494628 6.788020 704 L A 10 0.00000 0.00000 "LEU " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 -1 <> <> + 25 3 7.019828 -4.944092 5.450935 704 L A 10 0.00000 0.00000 "LEU " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 -1 <> <> + 26 44 18.144641 -4.805768 3.503240 702 L A 21 0.00000 0.00000 "LEU " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 45 <> <> + 27 44 16.749240 -4.913557 4.375329 702 L A 21 0.00000 0.00000 "LEU " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 -1 <> <> + 28 44 17.400988 -6.265442 3.692004 702 L A 21 0.00000 0.00000 "LEU " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 -1 <> <> + 29 41 16.297161 -3.959271 2.261460 702 L A 21 0.00000 0.00000 "LEU " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 -1 <> <> + 30 43 14.257990 -4.277618 1.266790 703 L A 21 0.00000 0.00000 "LEU " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 -1 <> <> + 31 41 12.295224 -5.033197 0.816483 703 L A 21 0.00000 0.00000 "LEU " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 -1 <> <> + 32 43 10.166444 -5.079505 1.687341 704 L A 21 0.00000 0.00000 "LEU " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 -1 <> <> + 33 41 8.544335 -4.749933 3.048741 704 L A 21 0.00000 0.00000 "LEU " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 -1 <> <> + 34 41 18.221537 -5.858104 1.440263 702 L A 21 0.00000 0.00000 "LEU " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 -1 <> <> + 35 41 16.840005 -6.455860 0.795388 702 L A 21 0.00000 0.00000 "LEU " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 -1 <> <> + 36 41 17.974680 -3.698801 0.203851 702 L A 21 0.00000 0.00000 "LEU " " HG " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 -1 <> <> + 37 41 18.338452 -4.583088 -2.064153 702 L A 21 0.00000 0.00000 "LEU " "HD11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 -1 <> <> + 38 41 19.226202 -5.517572 -0.837051 702 L A 21 0.00000 0.00000 "LEU " "HD12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 -1 <> <> + 39 41 17.726808 -6.169850 -1.539542 702 L A 21 0.00000 0.00000 "LEU " "HD13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 -1 <> <> + 40 41 16.223808 -3.485644 -1.523184 702 L A 21 0.00000 0.00000 "LEU " "HD21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 -1 <> <> + 41 41 15.480713 -4.994798 -0.942319 702 L A 21 0.00000 0.00000 "LEU " "HD22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 -1 <> <> + 42 41 15.542892 -3.567608 0.119002 702 L A 21 0.00000 0.00000 "LEU " "HD23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 43 41 13.245033 -7.609861 1.944106 703 L A 21 0.00000 0.00000 "LEU " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 -1 <> <> + 44 41 11.622061 -7.403741 1.871426 703 L A 21 0.00000 0.00000 "LEU " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 -1 <> <> + 45 41 13.485918 -7.324141 -0.528257 703 L A 21 0.00000 0.00000 "LEU " " HG " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 46 41 12.336307 -9.392642 -1.204890 703 L A 21 0.00000 0.00000 "LEU " "HD11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 47 41 13.142659 -9.566774 0.372010 703 L A 21 0.00000 0.00000 "LEU " "HD12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 48 41 11.378440 -9.346251 0.294269 703 L A 21 0.00000 0.00000 "LEU " "HD13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 49 41 11.462621 -7.232592 -1.939473 703 L A 21 0.00000 0.00000 "LEU " "HD21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 50 41 10.464953 -7.033353 -0.479301 703 L A 21 0.00000 0.00000 "LEU " "HD22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 51 41 11.644669 -5.779057 -0.928912 703 L A 21 0.00000 0.00000 "LEU " "HD23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 52 41 10.335874 -5.803485 4.926149 704 L A 21 0.00000 0.00000 "LEU " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <> + 53 41 9.815453 -4.422212 5.635413 704 L A 21 0.00000 0.00000 "LEU " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <> + 54 41 8.005371 -6.685653 4.719326 704 L A 21 0.00000 0.00000 "LEU " " HG " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + 55 41 7.568003 -7.005580 7.120263 704 L A 21 0.00000 0.00000 "LEU " "HD11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 -1 <> <> + 56 41 9.291392 -7.210441 6.726428 704 L A 21 0.00000 0.00000 "LEU " "HD12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 -1 <> <> + 57 41 8.727696 -5.710272 7.500301 704 L A 21 0.00000 0.00000 "LEU " "HD13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 -1 <> <> + 58 41 6.154236 -5.487829 5.829353 704 L A 21 0.00000 0.00000 "LEU " "HD21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 -1 <> <> + 59 41 7.231578 -4.098463 6.105284 704 L A 21 0.00000 0.00000 "LEU " "HD22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 -1 <> <> + 60 41 6.808740 -4.580672 4.445217 704 L A 21 0.00000 0.00000 "LEU " "HD23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 -1 <> <> + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 26 1 3 3 + 4 2 27 1 3 3 + 5 2 28 1 3 3 + 6 3 4 1 3 3 + 7 3 14 1 3 3 + 8 3 29 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 30 1 3 3 + 12 6 7 1 3 3 + 13 6 18 1 3 3 + 14 6 31 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 32 1 3 3 + 19 10 11 1 3 3 + 20 10 22 1 3 3 + 21 10 33 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 14 15 1 3 3 + 25 14 34 1 3 3 + 26 14 35 1 3 3 + 27 15 16 1 3 3 + 28 15 17 1 3 3 + 29 15 36 1 3 3 + 30 16 37 1 3 3 + 31 16 38 1 3 3 + 32 16 39 1 3 3 + 33 17 40 1 3 3 + 34 17 41 1 3 3 + 35 17 42 1 3 3 + 36 18 19 1 3 3 + 37 18 43 1 3 3 + 38 18 44 1 3 3 + 39 19 20 1 3 3 + 40 19 21 1 3 3 + 41 19 45 1 3 3 + 42 20 46 1 3 3 + 43 20 47 1 3 3 + 44 20 48 1 3 3 + 45 21 49 1 3 3 + 46 21 50 1 3 3 + 47 21 51 1 3 3 + 48 22 23 1 3 3 + 49 22 52 1 3 3 + 50 22 53 1 3 3 + 51 23 24 1 3 3 + 52 23 25 1 3 3 + 53 23 54 1 3 3 + 54 24 55 1 3 3 + 55 24 56 1 3 3 + 56 24 57 1 3 3 + 57 25 58 1 3 3 + 58 25 59 1 3 3 + 59 25 60 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/LEU_3.pdb b/test/PDB/BondsRestoring/LEU_3.pdb new file mode 100644 index 0000000..43c7b91 --- /dev/null +++ b/test/PDB/BondsRestoring/LEU_3.pdb @@ -0,0 +1,84 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N LEU A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA LEU A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C LEU A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O LEU A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB LEU A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG LEU A 702 17.426 -4.585 -0.115 1.00 0.00 C +ATOM 7 CD1 LEU A 702 18.237 -5.262 -1.218 1.00 0.00 C +ATOM 8 CD2 LEU A 702 16.072 -4.125 -0.654 1.00 0.00 C +ATOM 9 H1 LEU A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 10 H2 LEU A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 11 H3 LEU A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 12 HA LEU A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 13 HB2 LEU A 702 18.222 -5.858 1.440 1.00 0.00 H +ATOM 14 HB3 LEU A 702 16.840 -6.456 0.795 1.00 0.00 H +ATOM 15 HG LEU A 702 17.975 -3.699 0.204 1.00 0.00 H +ATOM 16 HD11 LEU A 702 18.338 -4.583 -2.064 1.00 0.00 H +ATOM 17 HD12 LEU A 702 19.226 -5.518 -0.837 1.00 0.00 H +ATOM 18 HD13 LEU A 702 17.727 -6.170 -1.540 1.00 0.00 H +ATOM 19 HD21 LEU A 702 16.224 -3.486 -1.523 1.00 0.00 H +ATOM 20 HD22 LEU A 702 15.481 -4.995 -0.942 1.00 0.00 H +ATOM 21 HD23 LEU A 702 15.543 -3.568 0.119 1.00 0.00 H +ATOM 22 N LEU A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 23 CA LEU A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 24 C LEU A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 25 O LEU A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 26 CB LEU A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 27 CG LEU A 703 12.516 -7.561 -0.090 1.00 0.00 C +ATOM 28 CD1 LEU A 703 12.330 -9.074 -0.162 1.00 0.00 C +ATOM 29 CD2 LEU A 703 11.446 -6.851 -0.919 1.00 0.00 C +ATOM 30 H LEU A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 31 HA LEU A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 32 HB2 LEU A 703 13.245 -7.610 1.944 1.00 0.00 H +ATOM 33 HB3 LEU A 703 11.622 -7.404 1.871 1.00 0.00 H +ATOM 34 HG LEU A 703 13.486 -7.324 -0.528 1.00 0.00 H +ATOM 35 HD11 LEU A 703 12.336 -9.393 -1.205 1.00 0.00 H +ATOM 36 HD12 LEU A 703 13.143 -9.567 0.372 1.00 0.00 H +ATOM 37 HD13 LEU A 703 11.378 -9.346 0.294 1.00 0.00 H +ATOM 38 HD21 LEU A 703 11.463 -7.233 -1.939 1.00 0.00 H +ATOM 39 HD22 LEU A 703 10.465 -7.033 -0.479 1.00 0.00 H +ATOM 40 HD23 LEU A 703 11.645 -5.779 -0.929 1.00 0.00 H +ATOM 41 N LEU A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 42 CA LEU A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 43 C LEU A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 44 O LEU A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 45 OXT LEU A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 46 CB LEU A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 47 CG LEU A 704 8.231 -5.876 5.413 1.00 0.00 C +ATOM 48 CD1 LEU A 704 8.472 -6.495 6.788 1.00 0.00 C +ATOM 49 CD2 LEU A 704 7.020 -4.944 5.451 1.00 0.00 C +ATOM 50 H LEU A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 51 HA LEU A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 52 HB2 LEU A 704 10.336 -5.803 4.926 1.00 0.00 H +ATOM 53 HB3 LEU A 704 9.815 -4.422 5.635 1.00 0.00 H +ATOM 54 HG LEU A 704 8.005 -6.686 4.719 1.00 0.00 H +ATOM 55 HD11 LEU A 704 7.568 -7.006 7.120 1.00 0.00 H +ATOM 56 HD12 LEU A 704 9.291 -7.210 6.726 1.00 0.00 H +ATOM 57 HD13 LEU A 704 8.728 -5.710 7.500 1.00 0.00 H +ATOM 58 HD21 LEU A 704 6.154 -5.488 5.829 1.00 0.00 H +ATOM 59 HD22 LEU A 704 7.232 -4.098 6.105 1.00 0.00 H +ATOM 60 HD23 LEU A 704 6.809 -4.581 4.445 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/LYS_3.mae b/test/PDB/BondsRestoring/LYS_3.mae new file mode 100644 index 0000000..865dcc1 --- /dev/null +++ b/test/PDB/BondsRestoring/LYS_3.mae @@ -0,0 +1,399 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + LYS3 + Structure + 0 + 316 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[69] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 K A 75 -0.50000 -0.50000 "LYS " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 K A 38 -0.30000 -0.30000 "LYS " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 K A 10 0.25000 0.25000 "LYS " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 K A 10 0.50000 0.50000 "LYS " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 K A 38 -0.50000 -0.50000 "LYS " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 K A 10 0.14000 0.14000 "LYS " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 K A 10 0.50000 0.50000 "LYS " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 K A 75 -0.50000 -0.50000 "LYS " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 K A 38 -0.50000 -0.50000 "LYS " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 K A 10 0.04000 0.04000 "LYS " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 K A 10 0.70000 0.70000 "LYS " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 K A 75 -0.80000 -0.80000 "LYS " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "LYS " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 K A 21 0.00000 0.00000 "LYS " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 K A 21 0.00000 0.00000 "LYS " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 K A 21 0.00000 0.00000 "LYS " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 K A 21 0.00000 0.00000 "LYS " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 K A 21 0.00000 0.00000 "LYS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 K A 21 0.00000 0.00000 "LYS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 K A 21 0.00000 0.00000 "LYS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 K A 21 0.00000 0.00000 "LYS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 9.479205 -5.131189 4.878849 704 K A 2 0.00000 0.00000 "LYS " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 3 8.147191 -5.807200 5.217996 704 K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 3 8.038360 -7.265173 4.754215 704 K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 3 8.515608 -8.312277 5.769509 704 K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 32 9.955689 -8.604918 5.661972 704 K A 43 0.00000 0.00000 "LYS " " NZ " " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 10.250063 -5.901735 4.890567 704 K A 21 0.00000 0.00000 "LYS " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 9.684506 -4.400671 5.661342 704 K A 21 0.00000 0.00000 "LYS " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 8.003722 -5.806862 6.298513 704 K A 21 0.00000 0.00000 "LYS " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 7.331277 -5.262014 4.743489 704 K A 21 0.00000 0.00000 "LYS " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 6.997078 -7.500055 4.533622 704 K A 21 0.00000 0.00000 "LYS " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 41 8.640363 -7.407401 3.856739 704 K A 21 0.00000 0.00000 "LYS " " HD3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 41 8.326284 -7.951529 6.780507 704 K A 21 0.00000 0.00000 "LYS " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 41 7.975893 -9.245811 5.610379 704 K A 21 0.00000 0.00000 "LYS " " HE3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 44 10.211407 -9.297376 6.351328 704 K A 21 0.00000 0.00000 "LYS " " HZ1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 44 10.159760 -8.958774 4.738262 704 K A 21 0.00000 0.00000 "LYS " " HZ2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 44 10.484435 -7.759486 5.822510 704 K A 21 0.00000 0.00000 "LYS " " HZ3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 3 12.517151 -7.038987 1.367573 703 K A 2 0.00000 0.00000 "LYS " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 3 12.545661 -7.343732 -0.133291 703 K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 3 13.940999 -7.646039 -0.693883 703 K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 3 14.352411 -9.124155 -0.663438 703 K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 32 15.004050 -9.515191 0.598900 703 K A 43 0.00000 0.00000 "LYS " " NZ " " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 41 13.321876 -7.608217 1.832862 703 K A 21 0.00000 0.00000 "LYS " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 41 11.558151 -7.384222 1.753877 703 K A 21 0.00000 0.00000 "LYS " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 41 11.925585 -8.216190 -0.339258 703 K A 21 0.00000 0.00000 "LYS " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 41 12.161013 -6.486594 -0.685975 703 K A 21 0.00000 0.00000 "LYS " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 41 13.989918 -7.332566 -1.736687 703 K A 21 0.00000 0.00000 "LYS " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 41 14.690251 -7.104271 -0.116639 703 K A 21 0.00000 0.00000 "LYS " " HD3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 41 13.468861 -9.750379 -0.787059 703 K A 21 0.00000 0.00000 "LYS " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 41 15.054380 -9.323206 -1.473202 703 K A 21 0.00000 0.00000 "LYS " " HE3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 44 15.251523 -10.493691 0.561566 703 K A 21 0.00000 0.00000 "LYS " " HZ1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 44 15.838544 -8.962241 0.732936 703 K A 21 0.00000 0.00000 "LYS " " HZ2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 44 14.369394 -9.358063 1.368720 703 K A 21 0.00000 0.00000 "LYS " " HZ3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 3 17.243256 -5.497465 1.122448 702 K A 2 0.00000 0.00000 "LYS " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 55 3 17.306733 -4.445236 0.011116 702 K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 56 3 18.510879 -3.499299 0.099747 702 K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 57 3 19.767328 -3.967574 -0.646625 702 K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 58 32 20.642412 -4.820569 0.176579 702 K A 43 0.00000 0.00000 "LYS " " NZ " " " 7 1 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 59 41 18.268112 -5.735544 1.407209 702 K A 21 0.00000 0.00000 "LYS " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 60 41 16.766766 -6.385139 0.706406 702 K A 21 0.00000 0.00000 "LYS " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 61 41 17.364631 -4.941971 -0.957390 702 K A 21 0.00000 0.00000 "LYS " " HG2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 62 41 16.412117 -3.823573 0.047123 702 K A 21 0.00000 0.00000 "LYS " " HG3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 63 41 18.243923 -2.530035 -0.321396 702 K A 21 0.00000 0.00000 "LYS " " HD2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 64 41 18.799390 -3.374374 1.143421 702 K A 21 0.00000 0.00000 "LYS " " HD3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 65 41 19.475417 -4.543625 -1.524721 702 K A 21 0.00000 0.00000 "LYS " " HE2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 66 41 20.349548 -3.100519 -0.958611 702 K A 21 0.00000 0.00000 "LYS " " HE3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 67 44 21.449297 -5.097147 -0.364293 702 K A 21 0.00000 0.00000 "LYS " " HZ1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 68 44 20.944304 -4.306452 0.991836 702 K A 21 0.00000 0.00000 "LYS " " HZ2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 69 44 20.134330 -5.643642 0.467275 702 K A 21 0.00000 0.00000 "LYS " " HZ3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[68] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 54 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 38 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 22 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 27 1 3 3 + 26 22 28 1 3 3 + 27 23 24 1 3 3 + 28 23 29 1 3 3 + 29 23 30 1 3 3 + 30 24 25 1 3 3 + 31 24 31 1 3 3 + 32 24 32 1 3 3 + 33 25 26 1 3 3 + 34 25 33 1 3 3 + 35 25 34 1 3 3 + 36 26 35 1 3 3 + 37 26 36 1 3 3 + 38 26 37 1 3 3 + 39 38 39 1 3 3 + 40 38 43 1 3 3 + 41 38 44 1 3 3 + 42 39 40 1 3 3 + 43 39 45 1 3 3 + 44 39 46 1 3 3 + 45 40 41 1 3 3 + 46 40 47 1 3 3 + 47 40 48 1 3 3 + 48 41 42 1 3 3 + 49 41 49 1 3 3 + 50 41 50 1 3 3 + 51 42 51 1 3 3 + 52 42 52 1 3 3 + 53 42 53 1 3 3 + 54 54 55 1 3 3 + 55 54 59 1 3 3 + 56 54 60 1 3 3 + 57 55 56 1 3 3 + 58 55 61 1 3 3 + 59 55 62 1 3 3 + 60 56 57 1 3 3 + 61 56 63 1 3 3 + 62 56 64 1 3 3 + 63 57 58 1 3 3 + 64 57 65 1 3 3 + 65 57 66 1 3 3 + 66 58 67 1 3 3 + 67 58 68 1 3 3 + 68 58 69 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/LYS_3.pdb b/test/PDB/BondsRestoring/LYS_3.pdb new file mode 100644 index 0000000..da0b0dd --- /dev/null +++ b/test/PDB/BondsRestoring/LYS_3.pdb @@ -0,0 +1,93 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N LYS A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA LYS A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C LYS A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O LYS A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB LYS A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG LYS A 702 17.307 -4.445 0.011 1.00 0.00 C +ATOM 7 CD LYS A 702 18.511 -3.499 0.100 1.00 0.00 C +ATOM 8 CE LYS A 702 19.767 -3.968 -0.647 1.00 0.00 C +ATOM 9 NZ LYS A 702 20.642 -4.821 0.177 1.00 0.00 N1+ +ATOM 10 H1 LYS A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 11 H2 LYS A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 12 H3 LYS A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 13 HA LYS A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 14 HB2 LYS A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 15 HB3 LYS A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 16 HG2 LYS A 702 17.365 -4.942 -0.957 1.00 0.00 H +ATOM 17 HG3 LYS A 702 16.412 -3.824 0.047 1.00 0.00 H +ATOM 18 HD2 LYS A 702 18.244 -2.530 -0.321 1.00 0.00 H +ATOM 19 HD3 LYS A 702 18.799 -3.374 1.143 1.00 0.00 H +ATOM 20 HE2 LYS A 702 19.475 -4.544 -1.525 1.00 0.00 H +ATOM 21 HE3 LYS A 702 20.350 -3.101 -0.959 1.00 0.00 H +ATOM 22 HZ1 LYS A 702 21.449 -5.097 -0.364 1.00 0.00 H +ATOM 23 HZ2 LYS A 702 20.944 -4.306 0.992 1.00 0.00 H +ATOM 24 HZ3 LYS A 702 20.134 -5.644 0.467 1.00 0.00 H +ATOM 25 N LYS A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 26 CA LYS A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 27 C LYS A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 28 O LYS A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 29 CB LYS A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 30 CG LYS A 703 12.546 -7.344 -0.133 1.00 0.00 C +ATOM 31 CD LYS A 703 13.941 -7.646 -0.694 1.00 0.00 C +ATOM 32 CE LYS A 703 14.352 -9.124 -0.663 1.00 0.00 C +ATOM 33 NZ LYS A 703 15.004 -9.515 0.599 1.00 0.00 N1+ +ATOM 34 H LYS A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 35 HA LYS A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 36 HB2 LYS A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 37 HB3 LYS A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 38 HG2 LYS A 703 11.926 -8.216 -0.339 1.00 0.00 H +ATOM 39 HG3 LYS A 703 12.161 -6.487 -0.686 1.00 0.00 H +ATOM 40 HD2 LYS A 703 13.990 -7.333 -1.737 1.00 0.00 H +ATOM 41 HD3 LYS A 703 14.690 -7.104 -0.117 1.00 0.00 H +ATOM 42 HE2 LYS A 703 13.469 -9.750 -0.787 1.00 0.00 H +ATOM 43 HE3 LYS A 703 15.054 -9.323 -1.473 1.00 0.00 H +ATOM 44 HZ1 LYS A 703 15.252 -10.494 0.562 1.00 0.00 H +ATOM 45 HZ2 LYS A 703 15.839 -8.962 0.733 1.00 0.00 H +ATOM 46 HZ3 LYS A 703 14.369 -9.358 1.369 1.00 0.00 H +ATOM 47 N LYS A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 48 CA LYS A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 49 C LYS A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 50 O LYS A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 51 OXT LYS A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 52 CB LYS A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 53 CG LYS A 704 8.147 -5.807 5.218 1.00 0.00 C +ATOM 54 CD LYS A 704 8.038 -7.265 4.754 1.00 0.00 C +ATOM 55 CE LYS A 704 8.516 -8.312 5.770 1.00 0.00 C +ATOM 56 NZ LYS A 704 9.956 -8.605 5.662 1.00 0.00 N1+ +ATOM 57 H LYS A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 58 HA LYS A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 59 HB2 LYS A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 60 HB3 LYS A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 61 HG2 LYS A 704 8.004 -5.807 6.299 1.00 0.00 H +ATOM 62 HG3 LYS A 704 7.331 -5.262 4.743 1.00 0.00 H +ATOM 63 HD2 LYS A 704 6.997 -7.500 4.534 1.00 0.00 H +ATOM 64 HD3 LYS A 704 8.640 -7.407 3.857 1.00 0.00 H +ATOM 65 HE2 LYS A 704 8.326 -7.952 6.781 1.00 0.00 H +ATOM 66 HE3 LYS A 704 7.976 -9.246 5.610 1.00 0.00 H +ATOM 67 HZ1 LYS A 704 10.211 -9.297 6.351 1.00 0.00 H +ATOM 68 HZ2 LYS A 704 10.160 -8.959 4.738 1.00 0.00 H +ATOM 69 HZ3 LYS A 704 10.484 -7.759 5.823 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/MET_3.mae b/test/PDB/BondsRestoring/MET_3.mae new file mode 100644 index 0000000..171ce2e --- /dev/null +++ b/test/PDB/BondsRestoring/MET_3.mae @@ -0,0 +1,369 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + MET3 + Structure + 0 + 324 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[54] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 M A 75 -0.50000 -0.50000 "MET " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 M A 38 -0.30000 -0.30000 "MET " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 M A 10 0.25000 0.25000 "MET " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 M A 10 0.50000 0.50000 "MET " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 M A 38 -0.50000 -0.50000 "MET " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 M A 10 0.14000 0.14000 "MET " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 M A 10 0.50000 0.50000 "MET " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 M A 75 -0.50000 -0.50000 "MET " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 M A 38 -0.50000 -0.50000 "MET " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 M A 10 0.04000 0.04000 "MET " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 M A 10 0.70000 0.70000 "MET " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 M A 75 -0.80000 -0.80000 "MET " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 M A 75 -0.80000 -0.80000 "MET " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 M A 21 0.00000 0.00000 "MET " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 M A 21 0.00000 0.00000 "MET " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 M A 21 0.00000 0.00000 "MET " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 M A 21 0.00000 0.00000 "MET " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 M A 21 0.00000 0.00000 "MET " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 M A 21 0.00000 0.00000 "MET " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 M A 21 0.00000 0.00000 "MET " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 M A 21 0.00000 0.00000 "MET " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 M A 2 0.00000 0.00000 "MET " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 3 17.374669 -4.524314 -0.061126 702 M A 2 0.00000 0.00000 "MET " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 49 18.292565 -5.064197 -1.526250 702 M A 13 0.00000 0.00000 "MET " " SD " " " 16 0 3 1 E1E11E "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 3 18.118578 -3.572067 -2.536891 702 M A 2 0.00000 0.00000 "MET " " CE " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 41 18.268112 -5.735544 1.407209 702 M A 21 0.00000 0.00000 "MET " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 16.766765 -6.385140 0.706406 702 M A 21 0.00000 0.00000 "MET " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 16.382764 -4.268213 -0.433463 702 M A 21 0.00000 0.00000 "MET " " HG2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 17.883907 -3.618355 0.267533 702 M A 21 0.00000 0.00000 "MET " " HG3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 18.626584 -3.717095 -3.490304 702 M A 21 0.00000 0.00000 "MET " " HE1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 17.061555 -3.374685 -2.715334 702 M A 21 0.00000 0.00000 "MET " " HE2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 41 18.562702 -2.724846 -2.014329 702 M A 21 0.00000 0.00000 "MET " " HE3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 3 12.517151 -7.038987 1.367573 703 M A 2 0.00000 0.00000 "MET " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 3 12.528917 -7.467180 -0.109468 703 M A 2 0.00000 0.00000 "MET " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 49 12.323791 -9.223450 -0.501948 703 M A 13 0.00000 0.00000 "MET " " SD " " " 16 0 3 1 E1E11E "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 3 12.417118 -9.124367 -2.307381 703 M A 2 0.00000 0.00000 "MET " " CE " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 41 13.321876 -7.608217 1.832862 703 M A 21 0.00000 0.00000 "MET " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 41 11.558150 -7.384222 1.753877 703 M A 21 0.00000 0.00000 "MET " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 41 11.718154 -6.967487 -0.639629 703 M A 21 0.00000 0.00000 "MET " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 41 13.481931 -7.191117 -0.560748 703 M A 21 0.00000 0.00000 "MET " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 41 12.309616 -10.122237 -2.732584 703 M A 21 0.00000 0.00000 "MET " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 41 11.617115 -8.483746 -2.678460 703 M A 21 0.00000 0.00000 "MET " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 41 13.380890 -8.707381 -2.599559 703 M A 21 0.00000 0.00000 "MET " " HE3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 3 9.479205 -5.131189 4.878849 704 M A 2 0.00000 0.00000 "MET " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 3 8.194332 -5.846445 5.329014 704 M A 2 0.00000 0.00000 "MET " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 49 8.185873 -6.676627 6.938773 704 M A 13 0.00000 0.00000 "MET " " SD " " " 16 0 3 1 E1E11E "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 3 6.489152 -7.308327 6.924273 704 M A 2 0.00000 0.00000 "MET " " CE " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 41 10.250063 -5.901735 4.890567 704 M A 21 0.00000 0.00000 "MET " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 41 9.684506 -4.400671 5.661342 704 M A 21 0.00000 0.00000 "MET " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 41 7.377296 -5.126986 5.383159 704 M A 21 0.00000 0.00000 "MET " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 41 7.942681 -6.627947 4.612057 704 M A 21 0.00000 0.00000 "MET " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 41 6.296566 -7.855091 7.847343 704 M A 21 0.00000 0.00000 "MET " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 41 5.791283 -6.474888 6.843915 704 M A 21 0.00000 0.00000 "MET " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 41 6.356688 -7.975842 6.072816 704 M A 21 0.00000 0.00000 "MET " " HE3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[53] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 33 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 44 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 26 1 3 3 + 26 22 27 1 3 3 + 27 23 24 1 3 3 + 28 23 28 1 3 3 + 29 23 29 1 3 3 + 30 24 25 1 3 3 + 31 25 30 1 3 3 + 32 25 31 1 3 3 + 33 25 32 1 3 3 + 34 33 34 1 3 3 + 35 33 37 1 3 3 + 36 33 38 1 3 3 + 37 34 35 1 3 3 + 38 34 39 1 3 3 + 39 34 40 1 3 3 + 40 35 36 1 3 3 + 41 36 41 1 3 3 + 42 36 42 1 3 3 + 43 36 43 1 3 3 + 44 44 45 1 3 3 + 45 44 48 1 3 3 + 46 44 49 1 3 3 + 47 45 46 1 3 3 + 48 45 50 1 3 3 + 49 45 51 1 3 3 + 50 46 47 1 3 3 + 51 47 52 1 3 3 + 52 47 53 1 3 3 + 53 47 54 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/MET_3.pdb b/test/PDB/BondsRestoring/MET_3.pdb new file mode 100644 index 0000000..df2bb0b --- /dev/null +++ b/test/PDB/BondsRestoring/MET_3.pdb @@ -0,0 +1,78 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N MET A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA MET A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C MET A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O MET A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB MET A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG MET A 702 17.375 -4.524 -0.061 1.00 0.00 C +ATOM 7 SD MET A 702 18.293 -5.064 -1.526 1.00 0.00 S +ATOM 8 CE MET A 702 18.119 -3.572 -2.537 1.00 0.00 C +ATOM 9 H1 MET A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 10 H2 MET A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 11 H3 MET A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 12 HA MET A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 13 HB2 MET A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 14 HB3 MET A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 15 HG2 MET A 702 16.383 -4.268 -0.433 1.00 0.00 H +ATOM 16 HG3 MET A 702 17.884 -3.618 0.268 1.00 0.00 H +ATOM 17 HE1 MET A 702 18.627 -3.717 -3.490 1.00 0.00 H +ATOM 18 HE2 MET A 702 17.062 -3.375 -2.715 1.00 0.00 H +ATOM 19 HE3 MET A 702 18.563 -2.725 -2.014 1.00 0.00 H +ATOM 20 N MET A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 21 CA MET A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 22 C MET A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 23 O MET A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 24 CB MET A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 25 CG MET A 703 12.529 -7.467 -0.109 1.00 0.00 C +ATOM 26 SD MET A 703 12.324 -9.223 -0.502 1.00 0.00 S +ATOM 27 CE MET A 703 12.417 -9.124 -2.307 1.00 0.00 C +ATOM 28 H MET A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 29 HA MET A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 30 HB2 MET A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 31 HB3 MET A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 32 HG2 MET A 703 11.718 -6.967 -0.640 1.00 0.00 H +ATOM 33 HG3 MET A 703 13.482 -7.191 -0.561 1.00 0.00 H +ATOM 34 HE1 MET A 703 12.310 -10.122 -2.733 1.00 0.00 H +ATOM 35 HE2 MET A 703 11.617 -8.484 -2.678 1.00 0.00 H +ATOM 36 HE3 MET A 703 13.381 -8.707 -2.600 1.00 0.00 H +ATOM 37 N MET A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 38 CA MET A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 39 C MET A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 40 O MET A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 41 OXT MET A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 42 CB MET A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 43 CG MET A 704 8.194 -5.846 5.329 1.00 0.00 C +ATOM 44 SD MET A 704 8.186 -6.677 6.939 1.00 0.00 S +ATOM 45 CE MET A 704 6.489 -7.308 6.924 1.00 0.00 C +ATOM 46 H MET A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 47 HA MET A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 48 HB2 MET A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 49 HB3 MET A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 50 HG2 MET A 704 7.377 -5.127 5.383 1.00 0.00 H +ATOM 51 HG3 MET A 704 7.943 -6.628 4.612 1.00 0.00 H +ATOM 52 HE1 MET A 704 6.297 -7.855 7.847 1.00 0.00 H +ATOM 53 HE2 MET A 704 5.791 -6.475 6.844 1.00 0.00 H +ATOM 54 HE3 MET A 704 6.357 -7.976 6.073 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/PHE_3.mae b/test/PDB/BondsRestoring/PHE_3.mae new file mode 100644 index 0000000..631b1ab --- /dev/null +++ b/test/PDB/BondsRestoring/PHE_3.mae @@ -0,0 +1,390 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + PHE3 + Structure + 0 + 285 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 284 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[63] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 F A 75 -0.50000 -0.50000 "PHE " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 F A 38 -0.30000 -0.30000 "PHE " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 F A 10 0.25000 0.25000 "PHE " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 F A 10 0.50000 0.50000 "PHE " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 F A 38 -0.50000 -0.50000 "PHE " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 F A 10 0.14000 0.14000 "PHE " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 F A 10 0.50000 0.50000 "PHE " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 F A 75 -0.50000 -0.50000 "PHE " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 F A 38 -0.50000 -0.50000 "PHE " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 F A 10 0.04000 0.04000 "PHE " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 F A 10 0.70000 0.70000 "PHE " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 F A 75 -0.80000 -0.80000 "PHE " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 F A 75 -0.80000 -0.80000 "PHE " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 3 17.243256 -5.497465 1.122448 702 F A 10 0.00000 0.00000 "PHE " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 2 17.336997 -4.495472 -0.007153 702 F A 10 0.00000 0.00000 "PHE " " CG " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 62 <> <> + 16 2 18.409324 -3.586714 -0.049743 702 F A 10 0.00000 0.00000 "PHE " " CD1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 63 <> <> + 17 2 16.355192 -4.471225 -1.012504 702 F A 10 0.00000 0.00000 "PHE " " CD2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 67 <> <> + 18 2 18.502813 -2.658476 -1.100923 702 F A 10 0.00000 0.00000 "PHE " " CE1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 64 <> <> + 19 2 16.448489 -3.542058 -2.063994 702 F A 10 0.00000 0.00000 "PHE " " CE2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 66 <> <> + 20 2 17.522649 -2.635423 -2.107647 702 F A 10 0.00000 0.00000 "PHE " " CZ " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 65 <> <> + 21 3 12.517151 -7.038987 1.367573 703 F A 10 0.00000 0.00000 "PHE " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 -1 <> <> + 22 2 12.537613 -7.396200 -0.102378 703 F A 10 0.00000 0.00000 "PHE " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 62 <> <> + 23 2 13.755726 -7.715170 -0.728476 703 F A 10 0.00000 0.00000 "PHE " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 63 <> <> + 24 2 11.342787 -7.409403 -0.842292 703 F A 10 0.00000 0.00000 "PHE " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 67 <> <> + 25 2 13.777641 -8.053350 -2.092478 703 F A 10 0.00000 0.00000 "PHE " " CE1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 64 <> <> + 26 2 11.364840 -7.747263 -2.207229 703 F A 10 0.00000 0.00000 "PHE " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 66 <> <> + 27 2 12.582905 -8.068989 -2.832144 703 F A 10 0.00000 0.00000 "PHE " " CZ " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 65 <> <> + 28 3 9.479205 -5.131189 4.878849 704 F A 10 0.00000 0.00000 "PHE " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 -1 <> <> + 29 2 8.186531 -5.816160 5.264314 704 F A 10 0.00000 0.00000 "PHE " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 62 <> <> + 30 2 7.975944 -7.161864 4.914635 704 F A 10 0.00000 0.00000 "PHE " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 63 <> <> + 31 2 7.196960 -5.110534 5.970076 704 F A 10 0.00000 0.00000 "PHE " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 67 <> <> + 32 2 6.778743 -7.803118 5.276365 704 F A 10 0.00000 0.00000 "PHE " " CE1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 64 <> <> + 33 2 5.998840 -5.752056 6.331525 704 F A 10 0.00000 0.00000 "PHE " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 66 <> <> + 34 2 5.789998 -7.098679 5.984105 704 F A 10 0.00000 0.00000 "PHE " " CZ " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 65 <> <> + 35 44 18.144641 -4.805768 3.503240 702 F A 21 0.00000 0.00000 "PHE " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 45 <> <> + 36 44 16.749240 -4.913557 4.375329 702 F A 21 0.00000 0.00000 "PHE " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 -1 <> <> + 37 44 17.400988 -6.265442 3.692004 702 F A 21 0.00000 0.00000 "PHE " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 -1 <> <> + 38 41 16.297161 -3.959271 2.261460 702 F A 21 0.00000 0.00000 "PHE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 -1 <> <> + 39 43 14.257990 -4.277618 1.266790 703 F A 21 0.00000 0.00000 "PHE " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 -1 <> <> + 40 41 12.295224 -5.033197 0.816483 703 F A 21 0.00000 0.00000 "PHE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 -1 <> <> + 41 43 10.166444 -5.079505 1.687341 704 F A 21 0.00000 0.00000 "PHE " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 -1 <> <> + 42 41 8.544335 -4.749933 3.048741 704 F A 21 0.00000 0.00000 "PHE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 43 41 18.247472 -5.797122 1.422209 702 F A 21 0.00000 0.00000 "PHE " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 -1 <> <> + 44 41 16.803463 -6.421910 0.748170 702 F A 21 0.00000 0.00000 "PHE " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 -1 <> <> + 45 41 19.161214 -3.601993 0.725388 702 F A 21 0.00000 0.00000 "PHE " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 46 41 15.529183 -5.166123 -0.977497 702 F A 21 0.00000 0.00000 "PHE " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 47 41 19.328098 -1.962678 -1.135106 702 F A 21 0.00000 0.00000 "PHE " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 48 41 15.695293 -3.524827 -2.837814 702 F A 21 0.00000 0.00000 "PHE " " HE2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 49 41 17.594295 -1.921468 -2.914824 702 F A 21 0.00000 0.00000 "PHE " " HZ " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 50 41 13.284657 -7.611829 1.888040 703 F A 21 0.00000 0.00000 "PHE " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 51 41 11.588289 -7.396389 1.812072 703 F A 21 0.00000 0.00000 "PHE " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 52 41 14.674610 -7.700299 -0.161175 703 F A 21 0.00000 0.00000 "PHE " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <> + 53 41 10.407812 -7.160097 -0.362637 703 F A 21 0.00000 0.00000 "PHE " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <> + 54 41 14.712845 -8.301281 -2.572399 703 F A 21 0.00000 0.00000 "PHE " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + 55 41 10.446439 -7.759626 -2.775373 703 F A 21 0.00000 0.00000 "PHE " " HE2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 -1 <> <> + 56 41 12.600166 -8.328074 -3.880465 703 F A 21 0.00000 0.00000 "PHE " " HZ " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 -1 <> <> + 57 41 10.293503 -5.855097 4.910077 704 F A 21 0.00000 0.00000 "PHE " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 -1 <> <> + 58 41 9.749547 -4.411360 5.651417 704 F A 21 0.00000 0.00000 "PHE " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 -1 <> <> + 59 41 8.734243 -7.702789 4.368025 704 F A 21 0.00000 0.00000 "PHE " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 -1 <> <> + 60 41 7.356692 -4.075731 6.234781 704 F A 21 0.00000 0.00000 "PHE " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 -1 <> <> + 61 41 6.618496 -8.837519 5.010401 704 F A 21 0.00000 0.00000 "PHE " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 61 -1 <> <> + 62 41 5.239281 -5.210569 6.875825 704 F A 21 0.00000 0.00000 "PHE " " HE2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 62 -1 <> <> + 63 41 4.869784 -7.591452 6.261197 704 F A 21 0.00000 0.00000 "PHE " " HZ " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 63 -1 <> <> + ::: + } + m_bond[65] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 35 1 3 3 + 4 2 36 1 3 3 + 5 2 37 1 3 3 + 6 3 4 1 3 3 + 7 3 14 1 3 3 + 8 3 38 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 39 1 3 3 + 12 6 7 1 3 3 + 13 6 21 1 3 3 + 14 6 40 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 41 1 3 3 + 19 10 11 1 3 3 + 20 10 28 1 3 3 + 21 10 42 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 14 15 1 3 3 + 25 14 43 1 3 3 + 26 14 44 1 3 3 + 27 15 16 2 3 3 + 28 15 17 1 3 3 + 29 16 18 1 3 3 + 30 16 45 1 3 3 + 31 17 19 2 3 3 + 32 17 46 1 3 3 + 33 18 20 2 3 3 + 34 18 47 1 3 3 + 35 19 20 1 3 3 + 36 19 48 1 3 3 + 37 20 49 1 3 3 + 38 21 22 1 3 3 + 39 21 50 1 3 3 + 40 21 51 1 3 3 + 41 22 23 2 3 3 + 42 22 24 1 3 3 + 43 23 25 1 3 3 + 44 23 52 1 3 3 + 45 24 26 2 3 3 + 46 24 53 1 3 3 + 47 25 27 2 3 3 + 48 25 54 1 3 3 + 49 26 27 1 3 3 + 50 26 55 1 3 3 + 51 27 56 1 3 3 + 52 28 29 1 3 3 + 53 28 57 1 3 3 + 54 28 58 1 3 3 + 55 29 30 2 3 3 + 56 29 31 1 3 3 + 57 30 32 1 3 3 + 58 30 59 1 3 3 + 59 31 33 2 3 3 + 60 31 60 1 3 3 + 61 32 34 2 3 3 + 62 32 61 1 3 3 + 63 33 34 1 3 3 + 64 33 62 1 3 3 + 65 34 63 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/PHE_3.pdb b/test/PDB/BondsRestoring/PHE_3.pdb new file mode 100644 index 0000000..b73efcf --- /dev/null +++ b/test/PDB/BondsRestoring/PHE_3.pdb @@ -0,0 +1,87 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N PHE A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA PHE A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C PHE A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O PHE A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB PHE A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG PHE A 702 17.337 -4.495 -0.007 1.00 0.00 C +ATOM 7 CD1 PHE A 702 18.409 -3.587 -0.050 1.00 0.00 C +ATOM 8 CD2 PHE A 702 16.355 -4.471 -1.013 1.00 0.00 C +ATOM 9 CE1 PHE A 702 18.503 -2.658 -1.101 1.00 0.00 C +ATOM 10 CE2 PHE A 702 16.448 -3.542 -2.064 1.00 0.00 C +ATOM 11 CZ PHE A 702 17.523 -2.635 -2.108 1.00 0.00 C +ATOM 12 H1 PHE A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 13 H2 PHE A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 14 H3 PHE A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 15 HA PHE A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 16 HB2 PHE A 702 18.247 -5.797 1.422 1.00 0.00 H +ATOM 17 HB3 PHE A 702 16.803 -6.422 0.748 1.00 0.00 H +ATOM 18 HD1 PHE A 702 19.161 -3.602 0.725 1.00 0.00 H +ATOM 19 HD2 PHE A 702 15.529 -5.166 -0.977 1.00 0.00 H +ATOM 20 HE1 PHE A 702 19.328 -1.963 -1.135 1.00 0.00 H +ATOM 21 HE2 PHE A 702 15.695 -3.525 -2.838 1.00 0.00 H +ATOM 22 HZ PHE A 702 17.594 -1.921 -2.915 1.00 0.00 H +ATOM 23 N PHE A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 24 CA PHE A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 25 C PHE A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 26 O PHE A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 27 CB PHE A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 28 CG PHE A 703 12.538 -7.396 -0.102 1.00 0.00 C +ATOM 29 CD1 PHE A 703 13.756 -7.715 -0.728 1.00 0.00 C +ATOM 30 CD2 PHE A 703 11.343 -7.409 -0.842 1.00 0.00 C +ATOM 31 CE1 PHE A 703 13.778 -8.053 -2.092 1.00 0.00 C +ATOM 32 CE2 PHE A 703 11.365 -7.747 -2.207 1.00 0.00 C +ATOM 33 CZ PHE A 703 12.583 -8.069 -2.832 1.00 0.00 C +ATOM 34 H PHE A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 35 HA PHE A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 36 HB2 PHE A 703 13.285 -7.612 1.888 1.00 0.00 H +ATOM 37 HB3 PHE A 703 11.588 -7.396 1.812 1.00 0.00 H +ATOM 38 HD1 PHE A 703 14.675 -7.700 -0.161 1.00 0.00 H +ATOM 39 HD2 PHE A 703 10.408 -7.160 -0.363 1.00 0.00 H +ATOM 40 HE1 PHE A 703 14.713 -8.301 -2.572 1.00 0.00 H +ATOM 41 HE2 PHE A 703 10.446 -7.760 -2.775 1.00 0.00 H +ATOM 42 HZ PHE A 703 12.600 -8.328 -3.880 1.00 0.00 H +ATOM 43 N PHE A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 44 CA PHE A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 45 C PHE A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 46 O PHE A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 47 OXT PHE A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 48 CB PHE A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 49 CG PHE A 704 8.187 -5.816 5.264 1.00 0.00 C +ATOM 50 CD1 PHE A 704 7.976 -7.162 4.915 1.00 0.00 C +ATOM 51 CD2 PHE A 704 7.197 -5.111 5.970 1.00 0.00 C +ATOM 52 CE1 PHE A 704 6.779 -7.803 5.276 1.00 0.00 C +ATOM 53 CE2 PHE A 704 5.999 -5.752 6.332 1.00 0.00 C +ATOM 54 CZ PHE A 704 5.790 -7.099 5.984 1.00 0.00 C +ATOM 55 H PHE A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 56 HA PHE A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 57 HB2 PHE A 704 10.294 -5.855 4.910 1.00 0.00 H +ATOM 58 HB3 PHE A 704 9.750 -4.411 5.651 1.00 0.00 H +ATOM 59 HD1 PHE A 704 8.734 -7.703 4.368 1.00 0.00 H +ATOM 60 HD2 PHE A 704 7.357 -4.076 6.235 1.00 0.00 H +ATOM 61 HE1 PHE A 704 6.618 -8.838 5.010 1.00 0.00 H +ATOM 62 HE2 PHE A 704 5.239 -5.211 6.876 1.00 0.00 H +ATOM 63 HZ PHE A 704 4.870 -7.591 6.261 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/PRO_3.mae b/test/PDB/BondsRestoring/PRO_3.mae new file mode 100644 index 0000000..b29d32c --- /dev/null +++ b/test/PDB/BondsRestoring/PRO_3.mae @@ -0,0 +1,342 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + i_m_stars + s_m_entry_id + s_m_entry_name + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + i_m_ct_format + ::: + PRO3 + 0 + 67 + Structure + mmod_mini_1 + -467.678161621094 + 9.04596614837646 + 73.5888290405273 + 78.2311325073242 + 0.1353909522295 + 3.32707834243774 + -169.624328613281 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 338 + 1 + 1 + 1 + 1 + 1 + 1 + "/home/shehovtsov/ownCloud/SchResults/ChemNext/Hedge.prj/Untitled Folder/fixed_tripeptides" + PRO_3.mae + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.0456567071378231 + 1 + -462.382202148438 + 2 + m_depend[20] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 10 i_mmod_Serial_Number-OPLS-2005 + 20 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[45] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.210929 -3.765886 1.198079 702 P A 75 -0.50000 -0.50000 "PRO " " O " " " 8 0 3 1 FF5757 O1 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 16.310341 -5.455861 3.516660 702 P A 38 -0.20000 -0.20000 "PRO " " N " " " 7 1 3 1 2F2FFF N2 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 2 8 15 1 3 2 44 <> <> + 3 3 16.110447 -4.726615 2.247753 702 P A 10 0.23000 0.23000 "PRO " " CA " " " 6 0 3 1 1EE11E C3 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 14.683147 -4.811199 1.653671 702 P A 10 0.50000 0.50000 "PRO " " C " " " 6 0 3 1 1EE11E C4 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 13.970602 -5.972382 1.614343 703 P A 38 -0.14000 -0.14000 "PRO " " N " " c1" 7 0 3 1 2F2FFF N12 -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 0 12 <> <> <> 5 -1 <> <> + 6 3 12.598643 -6.029618 1.072286 703 P A 10 0.01000 0.01000 "PRO " " CA " " g0" 6 0 3 1 1EE11E C13 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.529383 -5.157319 1.786565 703 P A 10 0.50000 0.50000 "PRO " " C " " n1" 6 0 3 1 1EE11E C14 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 10.875603 -4.383017 1.080768 703 P A 75 -0.50000 -0.50000 "PRO " " O " " " 8 0 3 1 FF5757 O15 -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 11.318151 -5.225869 3.124640 704 P A 38 -0.14000 -0.14000 "PRO " " N " " c1" 7 0 3 1 2F2FFF N22 -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 0 22 <> <> <> 9 -1 <> <> + 10 3 10.385287 -4.325248 3.820657 704 P A 10 -0.09000 -0.09000 "PRO " " CA " " g0" 6 0 3 1 1EE11E C23 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 10.966095 -2.906473 3.979684 704 P A 10 0.70000 0.70000 "PRO " " C " " n1" 6 0 3 1 1EE11E C24 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 10.181992 -1.939370 3.897361 704 P A 75 -0.80000 -0.80000 "PRO " " O " " " 8 0 3 1 FF5757 O25 -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 12.185819 -2.760067 4.205008 704 P A 75 -0.80000 -0.80000 "PRO " " OXT" " n2" 8 -1 3 1 FF5757 O27 -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 16.235857 -4.811269 4.288040 702 P A 21 0.31000 0.31000 "PRO " " H2 " " " 1 0 3 1 FFFFFF H14 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 14 45 <> <> + 15 44 15.602165 -6.163119 3.619790 702 P A 21 0.31000 0.31000 "PRO " " H3 " " " 1 0 3 1 FFFFFF H15 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 15 -1 <> <> + 16 41 16.322765 -3.678201 2.464467 702 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H16 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 16 -1 <> <> + 17 41 12.658690 -5.651391 0.049207 703 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H17 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 17 -1 <> <> + 18 41 9.445451 -4.257685 3.267804 704 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H18 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 18 -1 <> <> + 19 3 17.643915 -6.093232 3.483425 702 P A 10 0.17000 0.17000 "PRO " " CD " " " 6 0 3 1 1EE11E C19 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 19 -1 <> <> + 20 3 17.182077 -5.241570 1.271836 702 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C20 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 20 -1 <> <> + 21 3 18.331465 -5.648566 2.187070 702 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C21 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 21 -1 <> <> + 22 41 18.232153 -5.832449 4.364261 702 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H22 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 22 -1 <> <> + 23 41 17.512798 -7.176205 3.488741 702 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 0 FFFFFF H23 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 23 -1 <> <> + 24 41 16.834421 -6.106230 0.706810 702 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H24 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 24 -1 <> <> + 25 41 17.478699 -4.481381 0.548189 702 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H25 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 25 -1 <> <> + 26 41 18.961946 -4.781230 2.389053 702 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H26 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 26 -1 <> <> + 27 41 18.966560 -6.424391 1.757809 702 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H27 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 27 -1 <> <> + 28 3 14.437929 -7.318130 1.982113 703 P A 10 -0.05000 -0.05000 "PRO " " CD " " " 6 0 3 1 1EE11E C28 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 28 -1 <> <> + 29 3 12.217418 -7.515512 0.969283 703 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C29 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 29 -1 <> <> + 30 3 13.278926 -8.289501 1.740579 703 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C30 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 30 -1 <> <> + 31 41 15.284907 -7.604328 1.357767 703 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H31 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 31 -1 <> <> + 32 41 14.746715 -7.396274 3.022882 703 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 1 FFFFFF H32 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 32 -1 <> <> + 33 41 11.212627 -7.729223 1.338132 703 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H33 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 33 -1 <> <> + 34 41 12.234673 -7.820741 -0.077972 703 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H34 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 34 -1 <> <> + 35 41 13.603318 -9.178906 1.198066 703 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H35 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 35 -1 <> <> + 36 41 12.877048 -8.638723 2.691859 703 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H36 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 36 -1 <> <> + 37 3 11.889497 -6.195341 4.065084 704 P A 10 -0.05000 -0.05000 "PRO " " CD " " " 6 0 3 1 1EE11E C37 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 37 -1 <> <> + 38 3 10.118724 -4.998956 5.177012 704 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C38 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 38 -1 <> <> + 39 3 11.370956 -5.814010 5.453440 704 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C39 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 39 -1 <> <> + 40 41 11.536514 -7.192785 3.804970 704 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H40 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 40 -1 <> <> + 41 41 12.976584 -6.194108 4.061871 704 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 1 FFFFFF H41 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 41 -1 <> <> + 42 41 9.895600 -4.290298 5.976543 704 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H42 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 42 -1 <> <> + 43 41 9.260262 -5.665815 5.087229 704 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H43 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 43 -1 <> <> + 44 41 11.184384 -6.680324 6.089682 704 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H44 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 44 -1 <> <> + 45 41 12.106841 -5.186680 5.959328 704 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H45 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 45 -1 <> <> + ::: + } + m_bond[47] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 19 1 1 1 + 6 3 4 1 3 3 + 7 3 16 1 3 3 + 8 3 20 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 28 1 1 1 + 12 6 7 1 3 3 + 13 6 17 1 3 3 + 14 6 29 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 37 1 1 1 + 19 10 11 1 3 3 + 20 10 18 1 3 3 + 21 10 38 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 19 21 1 3 3 + 25 19 22 1 3 3 + 26 19 23 1 3 3 + 27 20 21 1 3 3 + 28 20 24 1 3 3 + 29 20 25 1 3 3 + 30 21 26 1 3 3 + 31 21 27 1 3 3 + 32 28 30 1 3 3 + 33 28 31 1 3 3 + 34 28 32 1 3 3 + 35 29 30 1 3 3 + 36 29 33 1 3 3 + 37 29 34 1 3 3 + 38 30 35 1 3 3 + 39 30 36 1 3 3 + 40 37 39 1 3 3 + 41 37 40 1 3 3 + 42 37 41 1 3 3 + 43 38 39 1 3 3 + 44 38 42 1 3 3 + 45 38 43 1 3 3 + 46 39 44 1 3 3 + 47 39 45 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/PRO_3.pdb b/test/PDB/BondsRestoring/PRO_3.pdb new file mode 100644 index 0000000..de828be --- /dev/null +++ b/test/PDB/BondsRestoring/PRO_3.pdb @@ -0,0 +1,69 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N PRO A 702 16.310 -5.456 3.517 1.00 39.05 N1+ +ATOM 2 CA PRO A 702 16.110 -4.727 2.248 1.00 38.59 C +ATOM 3 C PRO A 702 14.683 -4.811 1.654 1.00 38.18 C +ATOM 4 O PRO A 702 14.211 -3.766 1.198 1.00 38.22 O +ATOM 5 CD PRO A 702 17.644 -6.093 3.483 1.00 0.00 C +ATOM 6 CB PRO A 702 17.182 -5.242 1.272 1.00 0.00 C +ATOM 7 CG PRO A 702 18.331 -5.649 2.187 1.00 0.00 C +ATOM 8 H2 PRO A 702 16.236 -4.811 4.288 1.00 0.00 H +ATOM 9 H3 PRO A 702 15.602 -6.163 3.620 1.00 0.00 H +ATOM 10 HA PRO A 702 16.323 -3.678 2.464 1.00 0.00 H +ATOM 11 HD3 PRO A 702 18.232 -5.832 4.364 1.00 0.00 H +ATOM 12 HD2 PRO A 702 17.513 -7.176 3.489 1.00 0.00 H +ATOM 13 HB2 PRO A 702 16.834 -6.106 0.707 1.00 0.00 H +ATOM 14 HB3 PRO A 702 17.479 -4.481 0.548 1.00 0.00 H +ATOM 15 HG3 PRO A 702 18.962 -4.781 2.389 1.00 0.00 H +ATOM 16 HG2 PRO A 702 18.967 -6.424 1.758 1.00 0.00 H +ATOM 17 N PRO A 703 13.971 -5.972 1.614 1.00 0.00 N +ATOM 18 CA PRO A 703 12.599 -6.030 1.072 1.00 0.00 C +ATOM 19 C PRO A 703 11.529 -5.157 1.787 1.00 0.00 C +ATOM 20 O PRO A 703 10.876 -4.383 1.081 1.00 0.00 O +ATOM 21 CD PRO A 703 14.438 -7.318 1.982 1.00 0.00 C +ATOM 22 CB PRO A 703 12.217 -7.516 0.969 1.00 0.00 C +ATOM 23 CG PRO A 703 13.279 -8.290 1.741 1.00 0.00 C +ATOM 24 HA PRO A 703 12.659 -5.651 0.049 1.00 0.00 H +ATOM 25 HD3 PRO A 703 15.285 -7.604 1.358 1.00 0.00 H +ATOM 26 HD2 PRO A 703 14.747 -7.396 3.023 1.00 0.00 H +ATOM 27 HB2 PRO A 703 11.213 -7.729 1.338 1.00 0.00 H +ATOM 28 HB3 PRO A 703 12.235 -7.821 -0.078 1.00 0.00 H +ATOM 29 HG3 PRO A 703 13.603 -9.179 1.198 1.00 0.00 H +ATOM 30 HG2 PRO A 703 12.877 -8.639 2.692 1.00 0.00 H +ATOM 31 N PRO A 704 11.318 -5.226 3.125 1.00 0.00 N +ATOM 32 CA PRO A 704 10.385 -4.325 3.821 1.00 0.00 C +ATOM 33 C PRO A 704 10.966 -2.906 3.980 1.00 0.00 C +ATOM 34 O PRO A 704 10.182 -1.939 3.897 1.00 0.00 O +ATOM 35 OXT PRO A 704 12.186 -2.760 4.205 1.00 0.00 O1- +ATOM 36 CD PRO A 704 11.889 -6.195 4.065 1.00 0.00 C +ATOM 37 CB PRO A 704 10.119 -4.999 5.177 1.00 0.00 C +ATOM 38 CG PRO A 704 11.371 -5.814 5.453 1.00 0.00 C +ATOM 39 HA PRO A 704 9.445 -4.258 3.268 1.00 0.00 H +ATOM 40 HD3 PRO A 704 11.537 -7.193 3.805 1.00 0.00 H +ATOM 41 HD2 PRO A 704 12.977 -6.194 4.062 1.00 0.00 H +ATOM 42 HB2 PRO A 704 9.896 -4.290 5.977 1.00 0.00 H +ATOM 43 HB3 PRO A 704 9.260 -5.666 5.087 1.00 0.00 H +ATOM 44 HG3 PRO A 704 11.184 -6.680 6.090 1.00 0.00 H +ATOM 45 HG2 PRO A 704 12.107 -5.187 5.959 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/SER_3.mae b/test/PDB/BondsRestoring/SER_3.mae new file mode 100644 index 0000000..6964f52 --- /dev/null +++ b/test/PDB/BondsRestoring/SER_3.mae @@ -0,0 +1,333 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + SER3 + Structure + 0 + 318 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[36] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 S A 75 -0.50000 -0.50000 "SER " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 S A 38 -0.30000 -0.30000 "SER " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 S A 10 0.25000 0.25000 "SER " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 S A 10 0.50000 0.50000 "SER " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 S A 38 -0.50000 -0.50000 "SER " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 S A 10 0.14000 0.14000 "SER " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 S A 10 0.50000 0.50000 "SER " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 S A 75 -0.50000 -0.50000 "SER " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 S A 38 -0.50000 -0.50000 "SER " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 S A 10 0.04000 0.04000 "SER " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 S A 10 0.70000 0.70000 "SER " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 S A 75 -0.80000 -0.80000 "SER " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "SER " "OXT " " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 S A 21 0.00000 0.00000 "SER " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 S A 21 0.00000 0.00000 "SER " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 S A 21 0.00000 0.00000 "SER " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 S A 21 0.00000 0.00000 "SER " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 S A 21 0.00000 0.00000 "SER " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 S A 21 0.00000 0.00000 "SER " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 S A 21 0.00000 0.00000 "SER " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 S A 21 0.00000 0.00000 "SER " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 S A 2 0.00000 0.00000 "SER " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 16 17.256617 -4.461087 0.133173 702 S A 70 0.00000 0.00000 "SER " " OG " " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 41 18.268112 -5.735544 1.407209 702 S A 21 0.00000 0.00000 "SER " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 41 16.766766 -6.385140 0.706405 702 S A 21 0.00000 0.00000 "SER " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 42 17.745428 -4.759722 -0.637205 702 S A 21 0.00000 0.00000 "SER " " HG " " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 3 12.517151 -7.038987 1.367573 703 S A 2 0.00000 0.00000 "SER " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 16 12.555105 -7.240188 -0.050525 703 S A 70 0.00000 0.00000 "SER " " OG " " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 13.321876 -7.608217 1.832862 703 S A 21 0.00000 0.00000 "SER " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 11.558150 -7.384222 1.753877 703 S A 21 0.00000 0.00000 "SER " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 42 12.445222 -8.173887 -0.244769 703 S A 21 0.00000 0.00000 "SER " " HG " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 3 9.479205 -5.131189 4.878849 704 S A 2 0.00000 0.00000 "SER " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 16 8.203067 -5.736131 5.120590 704 S A 70 0.00000 0.00000 "SER " " OG " " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 41 10.250063 -5.901734 4.890567 704 S A 21 0.00000 0.00000 "SER " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 41 9.684506 -4.400671 5.661342 704 S A 21 0.00000 0.00000 "SER " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 42 8.211908 -6.171988 5.975898 704 S A 21 0.00000 0.00000 "SER " " HG " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[35] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 27 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 32 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 24 1 3 3 + 26 22 25 1 3 3 + 27 23 26 1 3 3 + 28 27 28 1 3 3 + 29 27 29 1 3 3 + 30 27 30 1 3 3 + 31 28 31 1 3 3 + 32 32 33 1 3 3 + 33 32 34 1 3 3 + 34 32 35 1 3 3 + 35 33 36 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/SER_3.pdb b/test/PDB/BondsRestoring/SER_3.pdb new file mode 100644 index 0000000..9e56ac4 --- /dev/null +++ b/test/PDB/BondsRestoring/SER_3.pdb @@ -0,0 +1,62 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N SER A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA SER A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C SER A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O SER A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB SER A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 OG SER A 702 17.257 -4.461 0.133 1.00 0.00 O +ATOM 7 H1 SER A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 8 H2 SER A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 9 H3 SER A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 10 HA SER A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 11 HB2 SER A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 12 HB3 SER A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 13 HG SER A 702 17.745 -4.760 -0.637 1.00 0.00 H +ATOM 14 N SER A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 15 CA SER A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 16 C SER A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 17 O SER A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 18 CB SER A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 19 OG SER A 703 12.555 -7.240 -0.051 1.00 0.00 O +ATOM 20 H SER A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 21 HA SER A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 22 HB2 SER A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 23 HB3 SER A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 24 HG SER A 703 12.445 -8.174 -0.245 1.00 0.00 H +ATOM 25 N SER A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 26 CA SER A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 27 C SER A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 28 O SER A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 29 OXT SER A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 30 CB SER A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 31 OG SER A 704 8.203 -5.736 5.121 1.00 0.00 O +ATOM 32 H SER A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 33 HA SER A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 34 HB2 SER A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 35 HB3 SER A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 36 HG SER A 704 8.212 -6.172 5.976 1.00 0.00 H +CONECT 27 29 +CONECT 29 27 +ENDMDL +END diff --git a/test/PDB/BondsRestoring/THR_3.mae b/test/PDB/BondsRestoring/THR_3.mae new file mode 100644 index 0000000..61e60d8 --- /dev/null +++ b/test/PDB/BondsRestoring/THR_3.mae @@ -0,0 +1,351 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + THR3 + Structure + 0 + 320 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[45] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 T A 75 -0.50000 -0.50000 "THR " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 T A 38 -0.30000 -0.30000 "THR " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 T A 10 0.25000 0.25000 "THR " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 T A 10 0.50000 0.50000 "THR " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 T A 38 -0.50000 -0.50000 "THR " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 T A 10 0.14000 0.14000 "THR " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 T A 10 0.50000 0.50000 "THR " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 T A 75 -0.50000 -0.50000 "THR " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 T A 38 -0.50000 -0.50000 "THR " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 T A 10 0.04000 0.04000 "THR " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 T A 10 0.70000 0.70000 "THR " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 T A 75 -0.80000 -0.80000 "THR " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 T A 75 -0.80000 -0.80000 "THR " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 T A 21 0.00000 0.00000 "THR " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 T A 21 0.00000 0.00000 "THR " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 T A 21 0.00000 0.00000 "THR " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 T A 21 0.00000 0.00000 "THR " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 T A 21 0.00000 0.00000 "THR " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 T A 21 0.00000 0.00000 "THR " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 T A 21 0.00000 0.00000 "THR " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 T A 21 0.00000 0.00000 "THR " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 T A 2 0.00000 0.00000 "THR " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 16 17.244935 -4.449344 0.147315 702 T A 70 0.00000 0.00000 "THR " " OG1" " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 3 16.666120 -6.766120 0.482716 702 T A 2 0.00000 0.00000 "THR " " CG2" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 41 18.261293 -5.758438 1.411577 702 T A 21 0.00000 0.00000 "THR " " HB " " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 42 17.731206 -4.735154 -0.629509 702 T A 21 0.00000 0.00000 "THR " " HG1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 41 17.265281 -7.040743 -0.385437 702 T A 21 0.00000 0.00000 "THR " "HG21" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 41 16.683900 -7.579706 1.207880 702 T A 21 0.00000 0.00000 "THR " "HG22" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 41 15.638389 -6.580904 0.170363 702 T A 21 0.00000 0.00000 "THR " "HG23" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 3 12.517151 -7.038987 1.367573 703 T A 2 0.00000 0.00000 "THR " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 16 12.557912 -7.218648 -0.052112 703 T A 70 0.00000 0.00000 "THR " " OG1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 3 11.205755 -7.627346 1.902270 703 T A 2 0.00000 0.00000 "THR " " CG2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 41 13.308147 -7.610881 1.852716 703 T A 21 0.00000 0.00000 "THR " " HB " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 42 12.449043 -8.149392 -0.260594 703 T A 21 0.00000 0.00000 "THR " " HG1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 41 11.147268 -8.683707 1.640008 703 T A 21 0.00000 0.00000 "THR " "HG21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 41 11.174397 -7.520436 2.986561 703 T A 21 0.00000 0.00000 "THR " "HG22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 41 10.362184 -7.096672 1.460824 703 T A 21 0.00000 0.00000 "THR " "HG23" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 3 9.479205 -5.131189 4.878849 704 T A 2 0.00000 0.00000 "THR " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 16 8.197227 -5.728330 5.101113 704 T A 70 0.00000 0.00000 "THR " " OG1" " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 3 9.793236 -4.187232 6.045964 704 T A 2 0.00000 0.00000 "THR " " CG2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 41 10.265929 -5.885353 4.898913 704 T A 21 0.00000 0.00000 "THR " " HB " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 42 8.192248 -6.168322 5.954332 704 T A 21 0.00000 0.00000 "THR " " HG1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 41 9.779679 -4.747505 6.980850 704 T A 21 0.00000 0.00000 "THR " "HG21" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 41 10.779396 -3.745880 5.901751 704 T A 21 0.00000 0.00000 "THR " "HG22" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 41 9.044152 -3.396429 6.086011 704 T A 21 0.00000 0.00000 "THR " "HG23" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[44] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 30 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 38 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 24 1 3 3 + 26 22 25 1 3 3 + 27 23 26 1 3 3 + 28 24 27 1 3 3 + 29 24 28 1 3 3 + 30 24 29 1 3 3 + 31 30 31 1 3 3 + 32 30 32 1 3 3 + 33 30 33 1 3 3 + 34 31 34 1 3 3 + 35 32 35 1 3 3 + 36 32 36 1 3 3 + 37 32 37 1 3 3 + 38 38 39 1 3 3 + 39 38 40 1 3 3 + 40 38 41 1 3 3 + 41 39 42 1 3 3 + 42 40 43 1 3 3 + 43 40 44 1 3 3 + 44 40 45 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/THR_3.pdb b/test/PDB/BondsRestoring/THR_3.pdb new file mode 100644 index 0000000..b79b3ba --- /dev/null +++ b/test/PDB/BondsRestoring/THR_3.pdb @@ -0,0 +1,69 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N THR A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA THR A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C THR A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O THR A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB THR A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 OG1 THR A 702 17.245 -4.449 0.147 1.00 0.00 O +ATOM 7 CG2 THR A 702 16.666 -6.766 0.483 1.00 0.00 C +ATOM 8 H1 THR A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 9 H2 THR A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 10 H3 THR A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 11 HA THR A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 12 HB THR A 702 18.261 -5.758 1.412 1.00 0.00 H +ATOM 13 HG1 THR A 702 17.731 -4.735 -0.630 1.00 0.00 H +ATOM 14 HG21 THR A 702 17.265 -7.041 -0.385 1.00 0.00 H +ATOM 15 HG22 THR A 702 16.684 -7.580 1.208 1.00 0.00 H +ATOM 16 HG23 THR A 702 15.638 -6.581 0.170 1.00 0.00 H +ATOM 17 N THR A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 18 CA THR A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 19 C THR A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 20 O THR A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 21 CB THR A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 22 OG1 THR A 703 12.558 -7.219 -0.052 1.00 0.00 O +ATOM 23 CG2 THR A 703 11.206 -7.627 1.902 1.00 0.00 C +ATOM 24 H THR A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 25 HA THR A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 26 HB THR A 703 13.308 -7.611 1.853 1.00 0.00 H +ATOM 27 HG1 THR A 703 12.449 -8.149 -0.261 1.00 0.00 H +ATOM 28 HG21 THR A 703 11.147 -8.684 1.640 1.00 0.00 H +ATOM 29 HG22 THR A 703 11.174 -7.520 2.987 1.00 0.00 H +ATOM 30 HG23 THR A 703 10.362 -7.097 1.461 1.00 0.00 H +ATOM 31 N THR A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 32 CA THR A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 33 C THR A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 34 O THR A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 35 OXT THR A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 36 CB THR A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 37 OG1 THR A 704 8.197 -5.728 5.101 1.00 0.00 O +ATOM 38 CG2 THR A 704 9.793 -4.187 6.046 1.00 0.00 C +ATOM 39 H THR A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 40 HA THR A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 41 HB THR A 704 10.266 -5.885 4.899 1.00 0.00 H +ATOM 42 HG1 THR A 704 8.192 -6.168 5.954 1.00 0.00 H +ATOM 43 HG21 THR A 704 9.780 -4.748 6.981 1.00 0.00 H +ATOM 44 HG22 THR A 704 10.779 -3.746 5.902 1.00 0.00 H +ATOM 45 HG23 THR A 704 9.044 -3.396 6.086 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/TRP_3.mae b/test/PDB/BondsRestoring/TRP_3.mae new file mode 100644 index 0000000..5045c46 --- /dev/null +++ b/test/PDB/BondsRestoring/TRP_3.mae @@ -0,0 +1,417 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + TRP3 + Structure + 0 + 288 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[75] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 W A 75 -0.50000 -0.50000 "TRP " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 W A 38 -0.30000 -0.30000 "TRP " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 W A 10 0.25000 0.25000 "TRP " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 W A 10 0.50000 0.50000 "TRP " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 W A 38 -0.50000 -0.50000 "TRP " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 W A 10 0.14000 0.14000 "TRP " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 W A 10 0.50000 0.50000 "TRP " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 W A 75 -0.50000 -0.50000 "TRP " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 W A 38 -0.50000 -0.50000 "TRP " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 W A 10 0.04000 0.04000 "TRP " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 W A 10 0.70000 0.70000 "TRP " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 W A 75 -0.80000 -0.80000 "TRP " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 W A 75 -0.80000 -0.80000 "TRP " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 3 17.243256 -5.497465 1.122448 702 W A 10 0.00000 0.00000 "TRP " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 2 17.359177 -4.534178 -0.018792 702 W A 10 0.00000 0.00000 "TRP " " CG " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 36 <> <> + 16 2 18.351154 -3.628888 -0.179269 702 W A 10 0.00000 0.00000 "TRP " " CD1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 35 <> <> + 17 2 16.465383 -4.368155 -1.161062 702 W A 10 0.00000 0.00000 "TRP " " CD2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 37 <> <> + 18 25 18.126907 -2.911346 -1.338458 702 W A 38 0.00000 0.00000 "TRP " " NE1" " " 7 0 3 1 2F2FFF "" 0 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 33 <> <> + 19 2 16.978500 -3.323588 -1.981437 702 W A 10 0.00000 0.00000 "TRP " " CE2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 38 <> <> + 20 2 15.278665 -4.993973 -1.590999 702 W A 10 0.00000 0.00000 "TRP " " CE3" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 67 <> <> + 21 2 16.341573 -2.914482 -3.162849 702 W A 10 0.00000 0.00000 "TRP " " CZ2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 64 <> <> + 22 2 14.627505 -4.593065 -2.771949 702 W A 10 0.00000 0.00000 "TRP " " CZ3" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 66 <> <> + 23 2 15.155517 -3.554485 -3.558040 702 W A 10 0.00000 0.00000 "TRP " " CH2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 65 <> <> + 24 3 12.517151 -7.038987 1.367573 703 W A 10 0.00000 0.00000 "TRP " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 -1 <> <> + 25 2 12.531641 -7.434336 -0.077168 703 W A 10 0.00000 0.00000 "TRP " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 36 <> <> + 26 2 13.633402 -7.779629 -0.781593 703 W A 10 0.00000 0.00000 "TRP " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 35 <> <> + 27 2 11.407314 -7.530785 -1.003342 703 W A 10 0.00000 0.00000 "TRP " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 37 <> <> + 28 25 13.266741 -8.075822 -2.080324 703 W A 38 0.00000 0.00000 "TRP " " NE1" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 33 <> <> + 29 2 11.908108 -7.937030 -2.272828 703 W A 10 0.00000 0.00000 "TRP " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 38 <> <> + 30 2 10.017760 -7.322059 -0.901530 703 W A 10 0.00000 0.00000 "TRP " " CE3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 67 <> <> + 31 2 11.074130 -8.117631 -3.386670 703 W A 10 0.00000 0.00000 "TRP " " CZ2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 64 <> <> + 32 2 9.169335 -7.496838 -2.010136 703 W A 10 0.00000 0.00000 "TRP " " CZ3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 66 <> <> + 33 2 9.694274 -7.893044 -3.252248 703 W A 10 0.00000 0.00000 "TRP " " CH2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 65 <> <> + 34 3 9.479205 -5.131189 4.878849 704 W A 10 0.00000 0.00000 "TRP " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 -1 <> <> + 35 2 8.217671 -5.821656 5.297865 704 W A 10 0.00000 0.00000 "TRP " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 36 <> <> + 36 2 7.910689 -7.113059 5.038325 704 W A 10 0.00000 0.00000 "TRP " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 35 <> <> + 37 2 7.090098 -5.276071 6.047618 704 W A 10 0.00000 0.00000 "TRP " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 37 <> <> + 38 25 6.668306 -7.399502 5.570593 704 W A 38 0.00000 0.00000 "TRP " " NE1" " " 7 0 3 1 2F2FFF "" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 33 <> <> + 39 2 6.116822 -6.303947 6.201329 704 W A 10 0.00000 0.00000 "TRP " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 38 <> <> + 40 2 6.791133 -4.022592 6.617008 704 W A 10 0.00000 0.00000 "TRP " " CE3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 67 <> <> + 41 2 4.904840 -6.096004 6.877079 704 W A 10 0.00000 0.00000 "TRP " " CZ2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 64 <> <> + 42 2 5.579112 -3.798420 7.295340 704 W A 10 0.00000 0.00000 "TRP " " CZ3" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 66 <> <> + 43 2 4.635218 -4.831588 7.425774 704 W A 10 0.00000 0.00000 "TRP " " CH2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 65 <> <> + 44 44 18.144641 -4.805768 3.503240 702 W A 21 0.00000 0.00000 "TRP " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 45 44 16.749240 -4.913557 4.375329 702 W A 21 0.00000 0.00000 "TRP " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 46 44 17.400988 -6.265442 3.692004 702 W A 21 0.00000 0.00000 "TRP " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 47 41 16.297161 -3.959271 2.261460 702 W A 21 0.00000 0.00000 "TRP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 48 43 14.257990 -4.277618 1.266790 703 W A 21 0.00000 0.00000 "TRP " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 49 41 12.295224 -5.033197 0.816483 703 W A 21 0.00000 0.00000 "TRP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 50 43 10.166444 -5.079505 1.687341 704 W A 21 0.00000 0.00000 "TRP " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 51 41 8.544335 -4.749933 3.048741 704 W A 21 0.00000 0.00000 "TRP " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 52 41 18.240916 -5.813939 1.426783 702 W A 21 0.00000 0.00000 "TRP " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <> + 53 41 16.813556 -6.431523 0.760516 702 W A 21 0.00000 0.00000 "TRP " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <> + 54 41 19.146188 -3.564211 0.548836 702 W A 21 0.00000 0.00000 "TRP " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> + 55 43 18.772520 -2.186017 -1.616274 702 W A 21 0.00000 0.00000 "TRP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 34 <> <> + 56 41 14.851469 -5.798312 -1.010532 702 W A 21 0.00000 0.00000 "TRP " " HE3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 -1 <> <> + 57 41 16.764042 -2.116701 -3.755695 702 W A 21 0.00000 0.00000 "TRP " " HZ2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 -1 <> <> + 58 41 13.716086 -5.084152 -3.079439 702 W A 21 0.00000 0.00000 "TRP " " HZ3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 -1 <> <> + 59 41 14.652392 -3.248144 -4.463259 702 W A 21 0.00000 0.00000 "TRP " " HH2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 -1 <> <> + 60 41 13.274004 -7.611926 1.903311 703 W A 21 0.00000 0.00000 "TRP " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 -1 <> <> + 61 41 11.597196 -7.398969 1.828219 703 W A 21 0.00000 0.00000 "TRP " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 61 -1 <> <> + 62 41 14.600700 -7.788166 -0.301320 703 W A 21 0.00000 0.00000 "TRP " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 62 -1 <> <> + 63 43 13.967847 -8.353802 -2.752096 703 W A 21 0.00000 0.00000 "TRP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 63 34 <> <> + 64 41 9.584430 -7.021841 0.041070 703 W A 21 0.00000 0.00000 "TRP " " HE3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 64 -1 <> <> + 65 41 11.495250 -8.425620 -4.332291 703 W A 21 0.00000 0.00000 "TRP " " HZ2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 65 -1 <> <> + 66 41 8.107603 -7.326397 -1.909756 703 W A 21 0.00000 0.00000 "TRP " " HZ3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 66 -1 <> <> + 67 41 9.040438 -8.024889 -4.101669 703 W A 21 0.00000 0.00000 "TRP " " HH2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 67 -1 <> <> + 68 41 10.305227 -5.841462 4.914910 704 W A 21 0.00000 0.00000 "TRP " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 68 -1 <> <> + 69 41 9.767543 -4.414371 5.647701 704 W A 21 0.00000 0.00000 "TRP " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 69 -1 <> <> + 70 41 8.604729 -7.733582 4.490915 704 W A 21 0.00000 0.00000 "TRP " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 70 -1 <> <> + 71 43 6.276551 -8.324874 5.469030 704 W A 21 0.00000 0.00000 "TRP " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 71 34 <> <> + 72 41 7.498829 -3.210672 6.537307 704 W A 21 0.00000 0.00000 "TRP " " HE3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 72 -1 <> <> + 73 41 4.193086 -6.902945 6.970098 704 W A 21 0.00000 0.00000 "TRP " " HZ2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 73 -1 <> <> + 74 41 5.369339 -2.827701 7.719720 704 W A 21 0.00000 0.00000 "TRP " " HZ3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 74 -1 <> <> + 75 41 3.705138 -4.655779 7.945814 704 W A 21 0.00000 0.00000 "TRP " " HH2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 75 -1 <> <> + ::: + } + m_bond[80] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 44 1 3 3 + 4 2 45 1 3 3 + 5 2 46 1 3 3 + 6 3 4 1 3 3 + 7 3 14 1 3 3 + 8 3 47 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 48 1 3 3 + 12 6 7 1 3 3 + 13 6 24 1 3 3 + 14 6 49 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 50 1 3 3 + 19 10 11 1 3 3 + 20 10 34 1 3 3 + 21 10 51 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 14 15 1 3 3 + 25 14 52 1 3 3 + 26 14 53 1 3 3 + 27 15 16 2 3 3 + 28 15 17 1 3 3 + 29 16 18 1 3 3 + 30 16 54 1 3 3 + 31 17 19 2 3 3 + 32 17 20 1 3 3 + 33 18 19 1 3 3 + 34 18 55 1 3 3 + 35 19 21 1 3 3 + 36 20 22 2 3 3 + 37 20 56 1 3 3 + 38 21 23 2 3 3 + 39 21 57 1 3 3 + 40 22 23 1 3 3 + 41 22 58 1 3 3 + 42 23 59 1 3 3 + 43 24 25 1 3 3 + 44 24 60 1 3 3 + 45 24 61 1 3 3 + 46 25 26 2 3 3 + 47 25 27 1 3 3 + 48 26 28 1 3 3 + 49 26 62 1 3 3 + 50 27 29 2 3 3 + 51 27 30 1 3 3 + 52 28 29 1 3 3 + 53 28 63 1 3 3 + 54 29 31 1 3 3 + 55 30 32 2 3 3 + 56 30 64 1 3 3 + 57 31 33 2 3 3 + 58 31 65 1 3 3 + 59 32 33 1 3 3 + 60 32 66 1 3 3 + 61 33 67 1 3 3 + 62 34 35 1 3 3 + 63 34 68 1 3 3 + 64 34 69 1 3 3 + 65 35 36 2 3 3 + 66 35 37 1 3 3 + 67 36 38 1 3 3 + 68 36 70 1 3 3 + 69 37 39 2 3 3 + 70 37 40 1 3 3 + 71 38 39 1 3 3 + 72 38 71 1 3 3 + 73 39 41 1 3 3 + 74 40 42 2 3 3 + 75 40 72 1 3 3 + 76 41 43 2 3 3 + 77 41 73 1 3 3 + 78 42 43 1 3 3 + 79 42 74 1 3 3 + 80 43 75 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/TRP_3.pdb b/test/PDB/BondsRestoring/TRP_3.pdb new file mode 100644 index 0000000..b4bf443 --- /dev/null +++ b/test/PDB/BondsRestoring/TRP_3.pdb @@ -0,0 +1,99 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N TRP A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA TRP A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C TRP A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O TRP A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB TRP A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG TRP A 702 17.359 -4.534 -0.019 1.00 0.00 C +ATOM 7 CD1 TRP A 702 18.351 -3.629 -0.179 1.00 0.00 C +ATOM 8 CD2 TRP A 702 16.465 -4.368 -1.161 1.00 0.00 C +ATOM 9 NE1 TRP A 702 18.127 -2.911 -1.338 1.00 0.00 N +ATOM 10 CE2 TRP A 702 16.979 -3.324 -1.981 1.00 0.00 C +ATOM 11 CE3 TRP A 702 15.279 -4.994 -1.591 1.00 0.00 C +ATOM 12 CZ2 TRP A 702 16.342 -2.914 -3.163 1.00 0.00 C +ATOM 13 CZ3 TRP A 702 14.628 -4.593 -2.772 1.00 0.00 C +ATOM 14 CH2 TRP A 702 15.156 -3.554 -3.558 1.00 0.00 C +ATOM 15 H1 TRP A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 16 H2 TRP A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 17 H3 TRP A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 18 HA TRP A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 19 HB2 TRP A 702 18.241 -5.814 1.427 1.00 0.00 H +ATOM 20 HB3 TRP A 702 16.814 -6.432 0.761 1.00 0.00 H +ATOM 21 HD1 TRP A 702 19.146 -3.564 0.549 1.00 0.00 H +ATOM 22 HE1 TRP A 702 18.773 -2.186 -1.616 1.00 0.00 H +ATOM 23 HE3 TRP A 702 14.851 -5.798 -1.011 1.00 0.00 H +ATOM 24 HZ2 TRP A 702 16.764 -2.117 -3.756 1.00 0.00 H +ATOM 25 HZ3 TRP A 702 13.716 -5.084 -3.079 1.00 0.00 H +ATOM 26 HH2 TRP A 702 14.652 -3.248 -4.463 1.00 0.00 H +ATOM 27 N TRP A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 28 CA TRP A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 29 C TRP A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 30 O TRP A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 31 CB TRP A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 32 CG TRP A 703 12.532 -7.434 -0.077 1.00 0.00 C +ATOM 33 CD1 TRP A 703 13.633 -7.780 -0.782 1.00 0.00 C +ATOM 34 CD2 TRP A 703 11.407 -7.531 -1.003 1.00 0.00 C +ATOM 35 NE1 TRP A 703 13.267 -8.076 -2.080 1.00 0.00 N +ATOM 36 CE2 TRP A 703 11.908 -7.937 -2.273 1.00 0.00 C +ATOM 37 CE3 TRP A 703 10.018 -7.322 -0.902 1.00 0.00 C +ATOM 38 CZ2 TRP A 703 11.074 -8.118 -3.387 1.00 0.00 C +ATOM 39 CZ3 TRP A 703 9.169 -7.497 -2.010 1.00 0.00 C +ATOM 40 CH2 TRP A 703 9.694 -7.893 -3.252 1.00 0.00 C +ATOM 41 H TRP A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 42 HA TRP A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 43 HB2 TRP A 703 13.274 -7.612 1.903 1.00 0.00 H +ATOM 44 HB3 TRP A 703 11.597 -7.399 1.828 1.00 0.00 H +ATOM 45 HD1 TRP A 703 14.601 -7.788 -0.301 1.00 0.00 H +ATOM 46 HE1 TRP A 703 13.968 -8.354 -2.752 1.00 0.00 H +ATOM 47 HE3 TRP A 703 9.584 -7.022 0.041 1.00 0.00 H +ATOM 48 HZ2 TRP A 703 11.495 -8.426 -4.332 1.00 0.00 H +ATOM 49 HZ3 TRP A 703 8.108 -7.326 -1.910 1.00 0.00 H +ATOM 50 HH2 TRP A 703 9.040 -8.025 -4.102 1.00 0.00 H +ATOM 51 N TRP A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 52 CA TRP A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 53 C TRP A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 54 O TRP A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 55 OXT TRP A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 56 CB TRP A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 57 CG TRP A 704 8.218 -5.822 5.298 1.00 0.00 C +ATOM 58 CD1 TRP A 704 7.911 -7.113 5.038 1.00 0.00 C +ATOM 59 CD2 TRP A 704 7.090 -5.276 6.048 1.00 0.00 C +ATOM 60 NE1 TRP A 704 6.668 -7.400 5.571 1.00 0.00 N +ATOM 61 CE2 TRP A 704 6.117 -6.304 6.201 1.00 0.00 C +ATOM 62 CE3 TRP A 704 6.791 -4.023 6.617 1.00 0.00 C +ATOM 63 CZ2 TRP A 704 4.905 -6.096 6.877 1.00 0.00 C +ATOM 64 CZ3 TRP A 704 5.579 -3.798 7.295 1.00 0.00 C +ATOM 65 CH2 TRP A 704 4.635 -4.832 7.426 1.00 0.00 C +ATOM 66 H TRP A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 67 HA TRP A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 68 HB2 TRP A 704 10.305 -5.841 4.915 1.00 0.00 H +ATOM 69 HB3 TRP A 704 9.768 -4.414 5.648 1.00 0.00 H +ATOM 70 HD1 TRP A 704 8.605 -7.734 4.491 1.00 0.00 H +ATOM 71 HE1 TRP A 704 6.277 -8.325 5.469 1.00 0.00 H +ATOM 72 HE3 TRP A 704 7.499 -3.211 6.537 1.00 0.00 H +ATOM 73 HZ2 TRP A 704 4.193 -6.903 6.970 1.00 0.00 H +ATOM 74 HZ3 TRP A 704 5.369 -2.828 7.720 1.00 0.00 H +ATOM 75 HH2 TRP A 704 3.705 -4.656 7.946 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/TYR_3.mae b/test/PDB/BondsRestoring/TYR_3.mae new file mode 100644 index 0000000..bae7ef1 --- /dev/null +++ b/test/PDB/BondsRestoring/TYR_3.mae @@ -0,0 +1,396 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + TYR3 + Structure + 0 + 288 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 287 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[66] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 Y A 75 -0.50000 -0.50000 "TYR " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 Y A 38 -0.30000 -0.30000 "TYR " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 Y A 10 0.25000 0.25000 "TYR " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 Y A 10 0.50000 0.50000 "TYR " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 Y A 38 -0.50000 -0.50000 "TYR " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 Y A 10 0.14000 0.14000 "TYR " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 Y A 10 0.50000 0.50000 "TYR " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 Y A 75 -0.50000 -0.50000 "TYR " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 Y A 38 -0.50000 -0.50000 "TYR " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 Y A 10 0.04000 0.04000 "TYR " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 Y A 10 0.70000 0.70000 "TYR " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 Y A 75 -0.80000 -0.80000 "TYR " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 Y A 75 -0.80000 -0.80000 "TYR " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 44 18.144641 -4.805768 3.503240 702 Y A 21 0.00000 0.00000 "TYR " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> + 15 44 16.749240 -4.913557 4.375329 702 Y A 21 0.00000 0.00000 "TYR " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 16 44 17.400988 -6.265442 3.692004 702 Y A 21 0.00000 0.00000 "TYR " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 17 41 16.297161 -3.959271 2.261460 702 Y A 21 0.00000 0.00000 "TYR " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 18 43 14.257990 -4.277618 1.266790 703 Y A 21 0.00000 0.00000 "TYR " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 19 41 12.295224 -5.033197 0.816483 703 Y A 21 0.00000 0.00000 "TYR " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 20 43 10.166444 -5.079505 1.687341 704 Y A 21 0.00000 0.00000 "TYR " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 21 41 8.544335 -4.749933 3.048741 704 Y A 21 0.00000 0.00000 "TYR " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + 22 3 17.243256 -5.497465 1.122448 702 Y A 2 0.00000 0.00000 "TYR " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 23 2 17.361293 -4.522931 -0.033751 702 Y A 2 0.00000 0.00000 "TYR " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 24 2 18.444062 -3.626674 -0.089750 702 Y A 2 0.00000 0.00000 "TYR " " CD1" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 25 2 16.381135 -4.496577 -1.041298 702 Y A 2 0.00000 0.00000 "TYR " " CD2" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 26 2 18.555426 -2.719407 -1.157761 702 Y A 2 0.00000 0.00000 "TYR " " CE1" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 27 2 16.492035 -3.591243 -2.110741 702 Y A 2 0.00000 0.00000 "TYR " " CE2" " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 28 2 17.581389 -2.703316 -2.170894 702 Y A 2 0.00000 0.00000 "TYR " " CZ " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 29 16 17.693815 -1.824283 -3.208778 702 Y A 70 0.00000 0.00000 "TYR " " OH " " " 8 0 3 1 FF2F2F "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 30 41 18.268112 -5.735543 1.407208 702 Y A 21 0.00000 0.00000 "TYR " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 31 41 16.766766 -6.385140 0.706406 702 Y A 21 0.00000 0.00000 "TYR " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 32 41 19.192358 -3.634493 0.688962 702 Y A 21 0.00000 0.00000 "TYR " " HD1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 33 41 15.540485 -5.172991 -0.994691 702 Y A 21 0.00000 0.00000 "TYR " " HD2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 34 41 19.389519 -2.034631 -1.199851 702 Y A 21 0.00000 0.00000 "TYR " " HE1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 35 41 15.740780 -3.577235 -2.886511 702 Y A 21 0.00000 0.00000 "TYR " " HE2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 36 42 16.953930 -1.941077 -3.809221 702 Y A 21 0.00000 0.00000 "TYR " " HH " " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 37 3 12.517151 -7.038987 1.367573 703 Y A 2 0.00000 0.00000 "TYR " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 38 2 12.531657 -7.440488 -0.094970 703 Y A 2 0.00000 0.00000 "TYR " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 39 2 13.745997 -7.780064 -0.718562 703 Y A 2 0.00000 0.00000 "TYR " " CD1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 40 2 11.338064 -7.455245 -0.837718 703 Y A 2 0.00000 0.00000 "TYR " " CD2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 41 2 13.764413 -8.149395 -2.074821 703 Y A 2 0.00000 0.00000 "TYR " " CE1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 42 2 11.354595 -7.826031 -2.193403 703 Y A 2 0.00000 0.00000 "TYR " " CE2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 43 2 12.568293 -8.176026 -2.812407 703 Y A 2 0.00000 0.00000 "TYR " " CZ " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 44 16 12.588202 -8.538738 -4.127924 703 Y A 70 0.00000 0.00000 "TYR " " OH " " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 45 41 13.321876 -7.608218 1.832861 703 Y A 21 0.00000 0.00000 "TYR " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 46 41 11.558150 -7.384222 1.753877 703 Y A 21 0.00000 0.00000 "TYR " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 47 41 14.667157 -7.757415 -0.155223 703 Y A 21 0.00000 0.00000 "TYR " " HD1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 48 41 10.405568 -7.181271 -0.366775 703 Y A 21 0.00000 0.00000 "TYR " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 49 41 14.697752 -8.412723 -2.550151 703 Y A 21 0.00000 0.00000 "TYR " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 50 41 10.435327 -7.842260 -2.760045 703 Y A 21 0.00000 0.00000 "TYR " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 51 42 11.696927 -8.505392 -4.483055 703 Y A 21 0.00000 0.00000 "TYR " " HH " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 52 3 9.479205 -5.131189 4.878849 704 Y A 2 0.00000 0.00000 "TYR " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 53 2 8.202386 -5.830663 5.304190 704 Y A 2 0.00000 0.00000 "TYR " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 54 2 7.998042 -7.182624 4.973667 704 Y A 2 0.00000 0.00000 "TYR " " CD1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 55 2 7.210824 -5.127743 6.010776 704 Y A 2 0.00000 0.00000 "TYR " " CD2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 56 2 6.814545 -7.833785 5.362904 704 Y A 2 0.00000 0.00000 "TYR " " CE1" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 57 2 6.027737 -5.777911 6.402215 704 Y A 2 0.00000 0.00000 "TYR " " CE2" " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 58 2 5.829987 -7.132940 6.080474 704 Y A 2 0.00000 0.00000 "TYR " " CZ " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 59 16 4.683598 -7.768385 6.460666 704 Y A 70 0.00000 0.00000 "TYR " " OH " " " 8 0 3 1 FF2F2F "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 60 41 10.250062 -5.901735 4.890567 704 Y A 21 0.00000 0.00000 "TYR " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 61 41 9.684507 -4.400671 5.661342 704 Y A 21 0.00000 0.00000 "TYR " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 62 41 8.751362 -7.722882 4.419564 704 Y A 21 0.00000 0.00000 "TYR " " HD1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 63 41 7.357205 -4.085725 6.254026 704 Y A 21 0.00000 0.00000 "TYR " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 64 41 6.661756 -8.872716 5.110558 704 Y A 21 0.00000 0.00000 "TYR " " HE1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 65 41 5.270280 -5.237125 6.950128 704 Y A 21 0.00000 0.00000 "TYR " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + 66 42 4.120270 -7.154798 6.937921 704 Y A 21 0.00000 0.00000 "TYR " " HH " " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> + ::: + } + m_bond[68] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 14 1 3 3 + 4 2 15 1 3 3 + 5 2 16 1 3 3 + 6 3 4 1 3 3 + 7 3 17 1 3 3 + 8 3 22 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 18 1 3 3 + 12 6 7 1 3 3 + 13 6 19 1 3 3 + 14 6 37 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 20 1 3 3 + 19 10 11 1 3 3 + 20 10 21 1 3 3 + 21 10 52 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 22 23 1 3 3 + 25 22 30 1 3 3 + 26 22 31 1 3 3 + 27 23 24 2 3 3 + 28 23 25 1 3 3 + 29 24 26 1 3 3 + 30 24 32 1 3 3 + 31 25 27 2 3 3 + 32 25 33 1 3 3 + 33 26 28 2 3 3 + 34 26 34 1 3 3 + 35 27 28 1 3 3 + 36 27 35 1 3 3 + 37 28 29 1 3 3 + 38 29 36 1 3 3 + 39 37 38 1 3 3 + 40 37 45 1 3 3 + 41 37 46 1 3 3 + 42 38 39 2 3 3 + 43 38 40 1 3 3 + 44 39 41 1 3 3 + 45 39 47 1 3 3 + 46 40 42 2 3 3 + 47 40 48 1 3 3 + 48 41 43 2 3 3 + 49 41 49 1 3 3 + 50 42 43 1 3 3 + 51 42 50 1 3 3 + 52 43 44 1 3 3 + 53 44 51 1 3 3 + 54 52 53 1 3 3 + 55 52 60 1 3 3 + 56 52 61 1 3 3 + 57 53 54 2 3 3 + 58 53 55 1 3 3 + 59 54 56 1 3 3 + 60 54 62 1 3 3 + 61 55 57 2 3 3 + 62 55 63 1 3 3 + 63 56 58 2 3 3 + 64 56 64 1 3 3 + 65 57 58 1 3 3 + 66 57 65 1 3 3 + 67 58 59 1 3 3 + 68 59 66 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/TYR_3.pdb b/test/PDB/BondsRestoring/TYR_3.pdb new file mode 100644 index 0000000..ec233f3 --- /dev/null +++ b/test/PDB/BondsRestoring/TYR_3.pdb @@ -0,0 +1,90 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N TYR A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA TYR A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C TYR A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O TYR A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB TYR A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG TYR A 702 17.361 -4.523 -0.034 1.00 0.00 C +ATOM 7 CD1 TYR A 702 18.444 -3.627 -0.090 1.00 0.00 C +ATOM 8 CD2 TYR A 702 16.381 -4.497 -1.041 1.00 0.00 C +ATOM 9 CE1 TYR A 702 18.555 -2.719 -1.158 1.00 0.00 C +ATOM 10 CE2 TYR A 702 16.492 -3.591 -2.111 1.00 0.00 C +ATOM 11 CZ TYR A 702 17.581 -2.703 -2.171 1.00 0.00 C +ATOM 12 OH TYR A 702 17.694 -1.824 -3.209 1.00 0.00 O +ATOM 13 H1 TYR A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 14 H2 TYR A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 15 H3 TYR A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 16 HA TYR A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 17 HB2 TYR A 702 18.268 -5.736 1.407 1.00 0.00 H +ATOM 18 HB3 TYR A 702 16.767 -6.385 0.706 1.00 0.00 H +ATOM 19 HD1 TYR A 702 19.192 -3.634 0.689 1.00 0.00 H +ATOM 20 HD2 TYR A 702 15.540 -5.173 -0.995 1.00 0.00 H +ATOM 21 HE1 TYR A 702 19.390 -2.035 -1.200 1.00 0.00 H +ATOM 22 HE2 TYR A 702 15.741 -3.577 -2.887 1.00 0.00 H +ATOM 23 HH TYR A 702 16.954 -1.941 -3.809 1.00 0.00 H +ATOM 24 N TYR A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 25 CA TYR A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 26 C TYR A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 27 O TYR A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 28 CB TYR A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 29 CG TYR A 703 12.532 -7.440 -0.095 1.00 0.00 C +ATOM 30 CD1 TYR A 703 13.746 -7.780 -0.719 1.00 0.00 C +ATOM 31 CD2 TYR A 703 11.338 -7.455 -0.838 1.00 0.00 C +ATOM 32 CE1 TYR A 703 13.764 -8.149 -2.075 1.00 0.00 C +ATOM 33 CE2 TYR A 703 11.355 -7.826 -2.193 1.00 0.00 C +ATOM 34 CZ TYR A 703 12.568 -8.176 -2.812 1.00 0.00 C +ATOM 35 OH TYR A 703 12.588 -8.539 -4.128 1.00 0.00 O +ATOM 36 H TYR A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 37 HA TYR A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 38 HB2 TYR A 703 13.322 -7.608 1.833 1.00 0.00 H +ATOM 39 HB3 TYR A 703 11.558 -7.384 1.754 1.00 0.00 H +ATOM 40 HD1 TYR A 703 14.667 -7.757 -0.155 1.00 0.00 H +ATOM 41 HD2 TYR A 703 10.406 -7.181 -0.367 1.00 0.00 H +ATOM 42 HE1 TYR A 703 14.698 -8.413 -2.550 1.00 0.00 H +ATOM 43 HE2 TYR A 703 10.435 -7.842 -2.760 1.00 0.00 H +ATOM 44 HH TYR A 703 11.697 -8.505 -4.483 1.00 0.00 H +ATOM 45 N TYR A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 46 CA TYR A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 47 C TYR A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 48 O TYR A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 49 OXT TYR A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 50 CB TYR A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 51 CG TYR A 704 8.202 -5.831 5.304 1.00 0.00 C +ATOM 52 CD1 TYR A 704 7.998 -7.183 4.974 1.00 0.00 C +ATOM 53 CD2 TYR A 704 7.211 -5.128 6.011 1.00 0.00 C +ATOM 54 CE1 TYR A 704 6.815 -7.834 5.363 1.00 0.00 C +ATOM 55 CE2 TYR A 704 6.028 -5.778 6.402 1.00 0.00 C +ATOM 56 CZ TYR A 704 5.830 -7.133 6.080 1.00 0.00 C +ATOM 57 OH TYR A 704 4.684 -7.768 6.461 1.00 0.00 O +ATOM 58 H TYR A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 59 HA TYR A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 60 HB2 TYR A 704 10.250 -5.902 4.891 1.00 0.00 H +ATOM 61 HB3 TYR A 704 9.685 -4.401 5.661 1.00 0.00 H +ATOM 62 HD1 TYR A 704 8.751 -7.723 4.420 1.00 0.00 H +ATOM 63 HD2 TYR A 704 7.357 -4.086 6.254 1.00 0.00 H +ATOM 64 HE1 TYR A 704 6.662 -8.873 5.111 1.00 0.00 H +ATOM 65 HE2 TYR A 704 5.270 -5.237 6.950 1.00 0.00 H +ATOM 66 HH TYR A 704 4.120 -7.155 6.938 1.00 0.00 H +ENDMDL +END diff --git a/test/PDB/BondsRestoring/VAL_3.mae b/test/PDB/BondsRestoring/VAL_3.mae new file mode 100644 index 0000000..f3a1c43 --- /dev/null +++ b/test/PDB/BondsRestoring/VAL_3.mae @@ -0,0 +1,363 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + i_m_stars + s_m_entry_id + s_m_job_name + r_mmod_Potential_Energy-OPLS-2005 + r_mmod_Stretch_Energy-OPLS-2005 + r_mmod_Bend_Energy-OPLS-2005 + r_mmod_Torsional_Energy-OPLS-2005 + r_mmod_Improper_Torsional_Energy-OPLS-2005 + r_mmod_Van_der_Waal_Energy-OPLS-2005 + r_mmod_Electrostatic_Energy-OPLS-2005 + s_pdb_PDB_TITLE + s_pdb_PDB_ID + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + s_pdb_PDB_CLASSIFICATION + s_pdb_PDB_DEPOSITION_DATE + s_pdb_PDB_format_version + r_pdb_PDB_R + r_pdb_PDB_Rfree + r_pdb_PDB_RESOLUTION + s_pdb_PDB_EXPDTA + r_pdb_PDB_EXPDTA_TEMPERATURE + r_pdb_PDB_EXPDTA_PH + s_pdb_PDB_REMARK_350_Biomolecule_1_Chains + s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 + s_pdb_PDB_REMARK_350_Biomolecule_2_Chains + s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 + s_ppw_entry_id_backup + b_ppw_prepared + b_ppw_assigned_bond_orders + b_ppw_added_hydrogens + b_ppw_treated_metals + b_ppw_created_disulfur + b_ppw_deleted_far_waters + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + s_st_Chirality_1 + b_psp_distorted_structure + i_psp_model_num + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_vdW + r_psp_Prime_Solv_GB + r_psp_Prime_Lipo + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_i_target_temperature + b_ppw_ran_impref + b_ppw_ran_protassign + i_m_source_file_index + i_lp_mmshare_version + r_epik_Ionization_Penalty + r_epik_Ionization_Penalty_Charging + r_epik_Ionization_Penalty_Neutral + r_epik_State_Penalty + i_epik_Tot_Q + s_st_Chirality_2 + s_st_Chirality_3 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + r_mmod_Solvation_Energy-OPLS-2005 + ::: + VAL3 + Structure + 0 + 282 + ILE3 + -384.701110839844 + 3.21672987937927 + 47.5902709960938 + 105.539138793945 + 0.0302495043724775 + 241.22998046875 + -343.904479980469 + "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" + 2JIV + 56.087 + 98.989 + 73.326 + 90 + 109.94 + 90 + "P 1 21 1" + 4 + TRANSFERASE + 02-JUL-07 + 3.30 + 0.250999987125397 + 0.284000009298325 + 3.5 + "X-RAY DIFFRACTION" + 100 + 7.5 + A + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + B + "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" + 281 + 1 + 1 + 1 + 1 + 1 + 1 + /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj + 2jiv.pdb + 1 + 4_S_3_5_2_22 + 0 + 0 + -15228.2951610052 + 8844.27158380025 + 50916082887.1437 + -4025.5362735107 + -3537.76289714321 + 50916068618.8497 + -130.726704687813 + -13.8491664174113 + -176.395432431619 + 298 + 1 + 1 + 1 + 32018 + 0.1225 + 0.1222 + 0.0002 + 0.1115 + 0 + 7_S_6_8_10_24 + 12_S_11_13_15_29 + 1 + 0.00200419803149998 + 1 + 0 + 1 + 1 + 1 + -438.402984619141 + m_depend[24] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 30 s_m_job_name + 2 20 r_mmod_Potential_Energy-OPLS-2005 + 3 20 r_mmod_Stretch_Energy-OPLS-2005 + 4 20 r_mmod_Bend_Energy-OPLS-2005 + 5 20 r_mmod_Torsional_Energy-OPLS-2005 + 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 + 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 + 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 + 9 10 s_st_Chirality_1 + 10 10 r_epik_Ionization_Penalty + 11 10 r_epik_Ionization_Penalty_Charging + 12 10 r_epik_Ionization_Penalty_Neutral + 13 10 r_epik_State_Penalty + 14 10 i_epik_Tot_Q + 15 10 s_st_Chirality_2 + 16 10 s_st_Chirality_3 + 17 20 b_mmod_Minimization_Converged-OPLS-2005 + 18 20 r_mmod_RMS_Derivative-OPLS-2005 + 19 20 i_mmod_Times_Found-OPLS-2005 + 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 + 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 + 22 20 i_mmod_Conformation-OPLS-2005 + 23 10 i_mmod_Serial_Number-OPLS-2005 + 24 20 r_mmod_Solvation_Energy-OPLS-2005 + ::: + } + m_atom[51] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + r_psp_Prime_Coulomb + r_psp_Prime_Covalent + r_psp_Prime_Energy + r_psp_Prime_Hbond + r_psp_Prime_Lipo + r_psp_Prime_Packing + r_psp_Prime_SelfCont + r_psp_Prime_Solv_GB + r_psp_Prime_Solv_SA + r_psp_Prime_vdW + r_psp_atom_born_radius + r_psp_atom_partial_charge + r_psp_atom_sgb_radius + r_psp_atom_vdw_radius + r_psp_ffld_partial_charge + r_psp_solvent_exposed_surface_area + i_i_constraint + i_i_internal_atom_index + i_m_Hcount + i_pa_atomindex + i_pdb_PDB_serial + i_pdb_seqres_chain + i_pdb_seqres_index + i_zob_match_atom_index + i_zob_match_atom_type + r_epik_H2O_pKa + r_epik_H2O_pKa_uncertainty + ::: + 1 15 14.990554 -6.772408 3.076800 702 V A 75 -0.50000 -0.50000 "VAL " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> + 2 32 17.252295 -5.273120 3.576736 702 V A 38 -0.30000 -0.30000 "VAL " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> + 3 3 16.468061 -5.032000 2.351712 702 V A 10 0.25000 0.25000 "VAL " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> + 4 2 15.106278 -5.729636 2.433057 702 V A 10 0.50000 0.50000 "VAL " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> + 5 25 14.093802 -5.132405 1.779119 703 V A 38 -0.50000 -0.50000 "VAL " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> + 6 3 12.691092 -5.556884 1.686621 703 V A 10 0.14000 0.14000 "VAL " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> + 7 2 11.838035 -5.066554 2.867123 703 V A 10 0.50000 0.50000 "VAL " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> + 8 15 12.356370 -4.855328 3.963740 703 V A 75 -0.50000 -0.50000 "VAL " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 + 9 25 10.529949 -4.890188 2.610446 704 V A 38 -0.50000 -0.50000 "VAL " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> + 10 3 9.475121 -4.435355 3.520735 704 V A 10 0.04000 0.04000 "VAL " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> + 11 2 9.393844 -2.904178 3.567672 704 V A 10 0.70000 0.70000 "VAL " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> + 12 15 8.706856 -2.346088 2.683930 704 V A 75 -0.80000 -0.80000 "VAL " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> + 13 18 10.030686 -2.315400 4.468878 704 V A 75 -0.80000 -0.80000 "VAL " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 + 14 3 17.243256 -5.497465 1.122448 702 V A 10 0.00000 0.00000 "VAL " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> + 15 3 17.245081 -4.377440 0.080352 702 V A 10 0.00000 0.00000 "VAL " " CG1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 -1 <> <> + 16 3 18.695067 -5.867053 1.456485 702 V A 10 0.00000 0.00000 "VAL " " CG2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 -1 <> <> + 17 3 12.517151 -7.038987 1.367573 703 V A 10 0.00000 0.00000 "VAL " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 -1 <> <> + 18 3 12.560701 -7.231035 -0.149544 703 V A 10 0.00000 0.00000 "VAL " " CG1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 -1 <> <> + 19 3 13.611029 -7.903815 2.009003 703 V A 10 0.00000 0.00000 "VAL " " CG2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 -1 <> <> + 20 3 9.479205 -5.131189 4.878849 704 V A 10 0.00000 0.00000 "VAL " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 -1 <> <> + 21 3 8.109257 -5.769332 5.116419 704 V A 10 0.00000 0.00000 "VAL " " CG1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 -1 <> <> + 22 3 10.556794 -6.220373 4.970560 704 V A 10 0.00000 0.00000 "VAL " " CG2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 -1 <> <> + 23 44 18.144641 -4.805768 3.503240 702 V A 21 0.00000 0.00000 "VAL " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 45 <> <> + 24 44 16.749240 -4.913557 4.375329 702 V A 21 0.00000 0.00000 "VAL " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 -1 <> <> + 25 44 17.400988 -6.265442 3.692004 702 V A 21 0.00000 0.00000 "VAL " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 -1 <> <> + 26 41 16.297161 -3.959271 2.261460 702 V A 21 0.00000 0.00000 "VAL " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 -1 <> <> + 27 43 14.257990 -4.277618 1.266790 703 V A 21 0.00000 0.00000 "VAL " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 -1 <> <> + 28 41 12.295224 -5.033197 0.816483 703 V A 21 0.00000 0.00000 "VAL " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 -1 <> <> + 29 43 10.166444 -5.079505 1.687341 704 V A 21 0.00000 0.00000 "VAL " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 -1 <> <> + 30 41 8.544335 -4.749933 3.048741 704 V A 21 0.00000 0.00000 "VAL " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 -1 <> <> + 31 41 16.745054 -6.370552 0.701006 702 V A 21 0.00000 0.00000 "VAL " " HB " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 -1 <> <> + 32 41 16.218049 -4.106693 -0.164600 702 V A 21 0.00000 0.00000 "VAL " "HG11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 -1 <> <> + 33 41 17.763659 -3.507127 0.482509 702 V A 21 0.00000 0.00000 "VAL " "HG12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 -1 <> <> + 34 41 17.754836 -4.719361 -0.820392 702 V A 21 0.00000 0.00000 "VAL " "HG13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 -1 <> <> + 35 41 18.705776 -6.665063 2.198890 702 V A 21 0.00000 0.00000 "VAL " "HG21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 -1 <> <> + 36 41 19.201529 -6.205581 0.552608 702 V A 21 0.00000 0.00000 "VAL " "HG22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 -1 <> <> + 37 41 19.210351 -4.993347 1.855509 702 V A 21 0.00000 0.00000 "VAL " "HG23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 -1 <> <> + 38 41 11.545755 -7.367669 1.736974 703 V A 21 0.00000 0.00000 "VAL " " HB " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 -1 <> <> + 39 41 11.787226 -6.620828 -0.615894 703 V A 21 0.00000 0.00000 "VAL " "HG11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 -1 <> <> + 40 41 13.537734 -6.928879 -0.526648 703 V A 21 0.00000 0.00000 "VAL " "HG12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 -1 <> <> + 41 41 12.388217 -8.280426 -0.388557 703 V A 21 0.00000 0.00000 "VAL " "HG13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 -1 <> <> + 42 41 13.589164 -7.774656 3.091103 703 V A 21 0.00000 0.00000 "VAL " "HG21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> + 43 41 13.436160 -8.951679 1.765076 703 V A 21 0.00000 0.00000 "VAL " "HG22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 -1 <> <> + 44 41 14.585677 -7.600131 1.626985 703 V A 21 0.00000 0.00000 "VAL " "HG23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 -1 <> <> + 45 41 9.661660 -4.388240 5.655275 704 V A 21 0.00000 0.00000 "VAL " " HB " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> + 46 41 7.335579 -5.004110 5.053511 704 V A 21 0.00000 0.00000 "VAL " "HG11" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> + 47 41 7.927180 -6.532435 4.359701 704 V A 21 0.00000 0.00000 "VAL " "HG12" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> + 48 41 8.087551 -6.226768 6.105550 704 V A 21 0.00000 0.00000 "VAL " "HG13" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> + 49 41 11.538045 -5.776448 4.802700 704 V A 21 0.00000 0.00000 "VAL " "HG21" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> + 50 41 10.529518 -6.676789 5.960025 704 V A 21 0.00000 0.00000 "VAL " "HG22" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> + 51 41 10.369146 -6.982457 4.214176 704 V A 21 0.00000 0.00000 "VAL " "HG23" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> + ::: + } + m_bond[50] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 4 2 3 3 + 2 2 3 1 3 3 + 3 2 23 1 3 3 + 4 2 24 1 3 3 + 5 2 25 1 3 3 + 6 3 4 1 3 3 + 7 3 14 1 3 3 + 8 3 26 1 3 3 + 9 4 5 1 3 3 + 10 5 6 1 3 3 + 11 5 27 1 3 3 + 12 6 7 1 3 3 + 13 6 17 1 3 3 + 14 6 28 1 3 3 + 15 7 8 2 3 3 + 16 7 9 1 3 3 + 17 9 10 1 3 3 + 18 9 29 1 3 3 + 19 10 11 1 3 3 + 20 10 20 1 3 3 + 21 10 30 1 3 3 + 22 11 12 2 3 3 + 23 11 13 1 3 3 + 24 14 15 1 3 3 + 25 14 16 1 3 3 + 26 14 31 1 3 3 + 27 15 32 1 3 3 + 28 15 33 1 3 3 + 29 15 34 1 3 3 + 30 16 35 1 3 3 + 31 16 36 1 3 3 + 32 16 37 1 3 3 + 33 17 18 1 3 3 + 34 17 19 1 3 3 + 35 17 38 1 3 3 + 36 18 39 1 3 3 + 37 18 40 1 3 3 + 38 18 41 1 3 3 + 39 19 42 1 3 3 + 40 19 43 1 3 3 + 41 19 44 1 3 3 + 42 20 21 1 3 3 + 43 20 22 1 3 3 + 44 20 45 1 3 3 + 45 21 46 1 3 3 + 46 21 47 1 3 3 + 47 21 48 1 3 3 + 48 22 49 1 3 3 + 49 22 50 1 3 3 + 50 22 51 1 3 3 + ::: + } +} + diff --git a/test/PDB/BondsRestoring/VAL_3.pdb b/test/PDB/BondsRestoring/VAL_3.pdb new file mode 100644 index 0000000..5bbdb02 --- /dev/null +++ b/test/PDB/BondsRestoring/VAL_3.pdb @@ -0,0 +1,75 @@ +HEADER TRANSFERASE 02-JUL-07 2JIV +REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30, +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN +TITLE 2 COMPEX WITH HKI-272 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 3.50 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 7.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +CRYST1 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4 +MODEL 1 +ATOM 1 N VAL A 702 17.252 -5.273 3.577 1.00 39.05 N1+ +ATOM 2 CA VAL A 702 16.468 -5.032 2.352 1.00 38.59 C +ATOM 3 C VAL A 702 15.106 -5.730 2.433 1.00 38.18 C +ATOM 4 O VAL A 702 14.991 -6.772 3.077 1.00 38.22 O +ATOM 5 CB VAL A 702 17.243 -5.497 1.122 1.00 0.00 C +ATOM 6 CG1 VAL A 702 17.245 -4.377 0.080 1.00 0.00 C +ATOM 7 CG2 VAL A 702 18.695 -5.867 1.456 1.00 0.00 C +ATOM 8 H1 VAL A 702 18.145 -4.806 3.503 1.00 0.00 H +ATOM 9 H2 VAL A 702 16.749 -4.914 4.375 1.00 0.00 H +ATOM 10 H3 VAL A 702 17.401 -6.265 3.692 1.00 0.00 H +ATOM 11 HA VAL A 702 16.297 -3.959 2.261 1.00 0.00 H +ATOM 12 HB VAL A 702 16.745 -6.371 0.701 1.00 0.00 H +ATOM 13 HG11 VAL A 702 16.218 -4.107 -0.165 1.00 0.00 H +ATOM 14 HG12 VAL A 702 17.764 -3.507 0.483 1.00 0.00 H +ATOM 15 HG13 VAL A 702 17.755 -4.719 -0.820 1.00 0.00 H +ATOM 16 HG21 VAL A 702 18.706 -6.665 2.199 1.00 0.00 H +ATOM 17 HG22 VAL A 702 19.202 -6.206 0.553 1.00 0.00 H +ATOM 18 HG23 VAL A 702 19.210 -4.993 1.856 1.00 0.00 H +ATOM 19 N VAL A 703 14.094 -5.132 1.779 1.00 0.00 N +ATOM 20 CA VAL A 703 12.691 -5.557 1.687 1.00 0.00 C +ATOM 21 C VAL A 703 11.838 -5.067 2.867 1.00 0.00 C +ATOM 22 O VAL A 703 12.356 -4.855 3.964 1.00 0.00 O +ATOM 23 CB VAL A 703 12.517 -7.039 1.368 1.00 0.00 C +ATOM 24 CG1 VAL A 703 12.561 -7.231 -0.150 1.00 0.00 C +ATOM 25 CG2 VAL A 703 13.611 -7.904 2.009 1.00 0.00 C +ATOM 26 H VAL A 703 14.258 -4.278 1.267 1.00 0.00 H +ATOM 27 HA VAL A 703 12.295 -5.033 0.816 1.00 0.00 H +ATOM 28 HB VAL A 703 11.546 -7.368 1.737 1.00 0.00 H +ATOM 29 HG11 VAL A 703 11.787 -6.621 -0.616 1.00 0.00 H +ATOM 30 HG12 VAL A 703 13.538 -6.929 -0.527 1.00 0.00 H +ATOM 31 HG13 VAL A 703 12.388 -8.280 -0.389 1.00 0.00 H +ATOM 32 HG21 VAL A 703 13.589 -7.775 3.091 1.00 0.00 H +ATOM 33 HG22 VAL A 703 13.436 -8.952 1.765 1.00 0.00 H +ATOM 34 HG23 VAL A 703 14.586 -7.600 1.627 1.00 0.00 H +ATOM 35 N VAL A 704 10.530 -4.890 2.610 1.00 0.00 N +ATOM 36 CA VAL A 704 9.475 -4.435 3.521 1.00 0.00 C +ATOM 37 C VAL A 704 9.394 -2.904 3.568 1.00 0.00 C +ATOM 38 O VAL A 704 8.707 -2.346 2.684 1.00 0.00 O +ATOM 39 OXT VAL A 704 10.031 -2.315 4.469 1.00 0.00 O1- +ATOM 40 CB VAL A 704 9.479 -5.131 4.879 1.00 0.00 C +ATOM 41 CG1 VAL A 704 8.109 -5.769 5.116 1.00 0.00 C +ATOM 42 CG2 VAL A 704 10.557 -6.220 4.971 1.00 0.00 C +ATOM 43 H VAL A 704 10.166 -5.080 1.687 1.00 0.00 H +ATOM 44 HA VAL A 704 8.544 -4.750 3.049 1.00 0.00 H +ATOM 45 HB VAL A 704 9.662 -4.388 5.655 1.00 0.00 H +ATOM 46 HG11 VAL A 704 7.336 -5.004 5.054 1.00 0.00 H +ATOM 47 HG12 VAL A 704 7.927 -6.532 4.360 1.00 0.00 H +ATOM 48 HG13 VAL A 704 8.088 -6.227 6.106 1.00 0.00 H +ATOM 49 HG21 VAL A 704 11.538 -5.776 4.803 1.00 0.00 H +ATOM 50 HG22 VAL A 704 10.530 -6.677 5.960 1.00 0.00 H +ATOM 51 HG23 VAL A 704 10.369 -6.982 4.214 1.00 0.00 H +ENDMDL +END diff --git a/test/PDBParserSpec.hs b/test/PDBParserSpec.hs new file mode 100644 index 0000000..6034c64 --- /dev/null +++ b/test/PDBParserSpec.hs @@ -0,0 +1,446 @@ +{-# LANGUAGE OverloadedStrings #-} + +module PDBParserSpec where + +import Bio.PDB.Reader (fromTextPDB) +import Bio.PDB.Type (Atom (..), FieldType (..), PDB (..)) +import qualified Data.Map.Strict (empty, fromList, singleton) +import Data.Text as T (Text, intercalate, length, lines, pack, + replicate, take) +import qualified Data.Vector as V (empty, fromList, singleton) +import Test.Hspec + +oneModelSpecP :: Spec +oneModelSpecP = describe "One model." $ + it "correctly parses pdb with only one model without strings \"MODEL\" & \"ENDMDL\"" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "COMPND compnd\n" ++ + "SOURCE source\n" ++ + "KEYWDS keywds\n" ++ + "AUTHOR Masha\n" ++ + "REVDAT revdat\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "SEQRES seqres\n" ++ + "CRYST1 cryst1\n" ++ + "ORIGX1 origx1 n=1\n" ++ + "SCALE2 sclaen n=2\n" ++ + "ATOM 2032 OXT CYS A 214 -4.546 -29.673 26.796 1.0 143.51 O \n" ++ + "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ + "TER 2034 CYS A 214 \n" ++ + "ATOM 2035 N GLU B 1 18.637 -61.583 66.852 1.0 118.48 N \n" ++ + "TER 12534 ARG D 474 \n" ++ + "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ + "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ + "ATOM 2036 CA GLU B 1 19.722 -62.606 66.868 1.00 19.77 C \n" ++ + "ATOM 2036 CA GLU B 1A 19.722 -62.606 66.868 1.00 19.77 C \n" ++ + "CONECT conect\n" ++ + "CONECT conect conect\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" ++ + "END" + ) + mt `shouldBe` Right ([], oneModelPDB) + +oneModelPDB :: PDB +oneModelPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") + , models = V.singleton $ V.fromList [V.fromList [ + Atom {atomSerial = 2032, atomName = " OXT", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', + atomX = -4.546, atomY = -29.673, atomZ = 26.796, atomOccupancy = 1.0, atomTempFactor = 143.51, atomElement = " O", atomCharge = " "}, + Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', + atomX = -6.124, atomY = -27.225, atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}], + V.fromList [ + Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', + atomX = 18.637, atomY = -61.583, atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}, + Atom {atomSerial = 12535, atomName = " C1 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 5.791, atomY = -20.194, atomZ = -7.051, atomOccupancy = 1.0, atomTempFactor = 34.66, atomElement = " C", atomCharge = " "}, + Atom {atomSerial = 12538, atomName = " C4 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 6.943, atomY = -19.507, atomZ = -9.597, atomOccupancy = 1.0, atomTempFactor = 25.87, atomElement = " C", atomCharge = " "}, + Atom {atomSerial = 2036, atomName = " CA ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', + atomX = 19.722, atomY = -62.606, atomZ = 66.868, atomOccupancy = 1.0, atomTempFactor = 19.77, atomElement = " C", atomCharge = " "}, + Atom {atomSerial = 2036, atomName = " CA ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = 'A', + atomX = 19.722, atomY = -62.606, atomZ = 66.868, atomOccupancy = 1.0, atomTempFactor = 19.77, atomElement = " C", atomCharge = " "}] + ] + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source"]),(KEYWDS,V.fromList[" keywds"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), + (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] + } + +manyModelsSpecP :: Spec +manyModelsSpecP = describe "Some models." $ + it "correctly parses pdb with many models - they have strings \"MODEL\" & \"ENDMDL\" and text has disordered strings" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "COMPND compnd\n" ++ + "SOURCE source\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "REMARK 2 Reference 2_1/1\n" ++ + "CRYST1 cryst1\n" ++ + "ORIGX1 origx1 n=1\n" ++ + "SCALE2 sclaen n=2\n" ++ + "MODEL 4 \n" ++ + "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ + "TER 2034 CYS A 214 \n" ++ + "ANISOU anisou\n" ++ + "ENDMDL \n" ++ + "MODEL 5 \n" ++ + "ATOM 2035 N GLU B 1 18.637-691.583 66.852 1.0 118.48 N \n" ++ + "ATOM 12531 HH12 ARG D 474 45.558 -39.551 -49.936 1.00 15.00 H \n" ++ + "ENDMDL \n" ++ + "MODEL 6 \n" ++ + "ATOM 12532 HH21 ARG D 474 47.457 -38.007 -47.445 1.00 15.00 H \n" ++ + "TER 12534 ARG D 474 \n" ++ + "ATOM 12533 HH22 ARG D 474 47.405 -39.268 -48.629 1.00 15.00 H \n" ++ + "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ + "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ + "CONECT conect conect\n" ++ + "CONECT conect\n" ++ + "ENDMDL\n" ++ + "SEQRES seqres\n" ++ + "KEYWDS keywds\n" ++ + "EXPDTA expdta\n" ++ + "AUTHOR Masha\n" ++ + "REVDAT revdat\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" + ) + mt `shouldBe` Right ([], manyModelsPDB) + +manyModelsPDB :: PDB +manyModelsPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , remarks = Data.Map.Strict.fromList [(Just 1, V.singleton "REFERENCE 1"), (Just 2, V.singleton "Reference 2_1/1")] + , models = V.fromList [V.fromList [V.fromList [ + Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', + atomX = -6.124, atomY = -27.225, atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] + ], + V.fromList [V.fromList [ + Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', + atomX = 18.637, atomY = -691.583, atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}], + V.fromList [ + Atom {atomSerial = 12531, atomName = "HH12", atomAltLoc = ' ', atomResName = "ARG", atomChainID = 'D', atomResSeq = 474, atomICode = ' ', + atomX = 45.558, atomY = -39.551, atomZ = -49.936, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] + ], + V.fromList [V.fromList [ + Atom {atomSerial = 12532, atomName = "HH21", atomAltLoc = ' ', atomResName = "ARG", atomChainID = 'D', atomResSeq = 474, atomICode = ' ', + atomX = 47.457, atomY = -38.007, atomZ = -47.445, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}, + Atom {atomSerial = 12533, atomName = "HH22", atomAltLoc = ' ', atomResName = "ARG", atomChainID = 'D', atomResSeq = 474, atomICode = ' ', + atomX = 47.405, atomY = -39.268, atomZ = -48.629, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}], + V.fromList [ + Atom {atomSerial = 12535, atomName = " C1 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 5.791, atomY = -20.194, atomZ = -7.051, atomOccupancy = 1.0, atomTempFactor = 34.66, atomElement = " C", atomCharge = " "}, + Atom {atomSerial = 12538, atomName = " C4 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 6.943, atomY = -19.507, atomZ = -9.597, atomOccupancy = 1.0, atomTempFactor = 25.87, atomElement = " C", atomCharge = " "}] + ] + ] + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source"]),(KEYWDS,V.fromList[" keywds"]),(EXPDTA,V.fromList[" expdta"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), + (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] + } + +noModelsSpecP :: Spec +noModelsSpecP = describe "No models." $ + it "correctly parses pdb without models (no ATOM, TER, HETATM strings)" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "COMPND compnd\n" ++ + "SOURCE source\n" ++ + "KEYWDS keywds\n" ++ + "EXPDTA expdta\n" ++ + "AUTHOR Masha\n" ++ + "REVDAT revdat\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "SEQRES seqres\n" ++ + "CRYST1 cryst1\n" ++ + "ORIGX1 origx1 n=1\n" ++ + "SCALE2 sclaen n=2\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" + ) + mt `shouldBe` Right ([], noModelsPDB) + +noModelsPDB :: PDB +noModelsPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") + , models = V.empty + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source"]),(KEYWDS,V.fromList[" keywds"]),(EXPDTA,V.fromList[" expdta"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), + (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] + } + +allFieldsModelSpecP :: Spec +allFieldsModelSpecP = describe "PDB with all strings." $ + it "correctly parses pdb with all types of string" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ + "OBSLTE obslte\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "SPLIT split\n" ++ + "CAVEAT caveat\n" ++ + "COMPND compnd\n" ++ + "SOURCE source\n" ++ + "KEYWDS keywds\n" ++ + "EXPDTA expdta1\n" ++ + "EXPDTA expdta2\n" ++ + "NUMMDL nummdl\n" ++ + "MDLTYP mdltyp mdltyp\n" ++ + "AUTHOR Masha\n" ++ + "REVDAT revdat\n" ++ + "SPRSDE sprsde\n" ++ + "JRNL jrnl\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "DBREF dbref\n" ++ + "DBREF1 dbref1\n" ++ + "DBREF2 dbref2_1\n" ++ + "DBREF2 dbref2_2\n" ++ + "SEQADV seqadv\n" ++ + "SEQRES seqres\n" ++ + "MODRES modres\n" ++ + "HET het\n" ++ + "HETNAM hetnam\n" ++ + "HETSYN hetsyn\n" ++ + "FORMUL of love\n" ++ + "HELIX helix\n" ++ + "SHEET sheet\n" ++ + "SSBOND ssbond\n" ++ + "LINK link\n" ++ + "CISPEP cispep\n" ++ + "SITE site\n" ++ + "CRYST1 cryst1\n" ++ + "ORIGX1 origx1 n=1\n" ++ + "SCALE2 sclaen n=2\n" ++ + "MTRIX3 matrixn n=3\n" ++ + "MODEL 1\n" ++ + "ATOM 12532 HH21 ARG D 474 47.457 -38.007 -47.445 1.00 15.00 H \n" ++ + "TER 12534 ARG D 474 \n" ++ + "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ + "CONECT conect\n" ++ + "CONECT conect conect\n" ++ + "ENDMDL\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" ++ + "END" + ) + mt `shouldBe` Right ([], pdbWithAllFields) + +pdbWithAllFields :: PDB +pdbWithAllFields = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , models = V.fromList [V.fromList [ + V.singleton Atom {atomSerial = 12532, atomName = "HH21", atomAltLoc = ' ', atomResName = "ARG", atomChainID = 'D', atomResSeq = 474, atomICode = ' ', + atomX = 47.457, atomY = -38.007, atomZ = -47.445, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}, + V.singleton Atom {atomSerial = 12535, atomName = " C1 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 5.791, atomY = -20.194, atomZ = -7.051, atomOccupancy = 1.0, atomTempFactor = 34.66, atomElement = " C", atomCharge = " "}] + ] + , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(OBSLTE, V.fromList [" obslte"]), (SPLIT, V.fromList ["split"]), (CAVEAT, V.fromList [" caveat"]), + (COMPND, V.fromList [" compnd"]),(SOURCE, V.fromList [" source"]),(KEYWDS, V.fromList [" keywds"]), + (EXPDTA, V.fromList [" expdta1"," expdta2"]),(NUMMDL, V.fromList [" nummdl"]),(MDLTYP, V.fromList [" mdltyp mdltyp"]), + (AUTHOR, V.fromList [" Masha"]),(REVDAT, V.fromList [" revdat"]),(SPRSDE, V.fromList [" sprsde"]), + (JRNL, V.fromList [" jrnl"]),(DBREF, V.fromList ["dbref"]), (DBREF1, V.fromList [" dbref1"]), (DBREF2, V.fromList [" dbref2_1"," dbref2_2"]), + (SEQADV, V.fromList [" seqadv"]),(SEQRES, V.fromList [" seqres"]),(MODRES, V.fromList [" modres"]), + (HET, V.fromList [" het"]), (HETNAM, V.fromList [" hetnam"]), (HETSYN, V.fromList [" hetsyn"]),(FORMUL, V.fromList [" of love"]),(HELIX, V.fromList ["helix"]), + (SHEET, V.fromList ["sheet"]),(SSBOND, V.fromList [" ssbond"]),(LINK, V.fromList [" link"]), + (CISPEP, V.fromList [" cispep"]),(SITE,V.fromList [" site"]),(CRYST1, V.fromList [" cryst1"]),(MTRIX3, V.fromList [" matrixn n=3"]), + (ORIGX1, V.fromList [" origx1 n=1"]),(SCALE2, V.fromList [" sclaen n=2"]),(MASTER, V.fromList [" 1 2 3 4 5 6 7 8"])] + } + + +emptySpecP :: Spec +emptySpecP = describe "empty PDB." $ + it "correctly parses empty pdb" $ do + let mt = fromTextPDB "" + mt `shouldBe` Right ([], emptyPdb) + +emptyPdb :: PDB +emptyPdb = PDB { title = "" + , models = V.empty + , remarks = Data.Map.Strict.empty + , otherFields = Data.Map.Strict.empty + } + +trashBetweenModelsSpecP :: Spec +trashBetweenModelsSpecP = describe "PDB has trash." $ + it "correctly parses pdb with trash string between models and other field strings" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "trash strings 1\n" ++ + "HEADER header\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "trash strings 2\n" ++ + "REMARK 2 Reference 2_1/1\n" ++ + "MODEL 4 \n" ++ + "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ + "TER 2034 CYS A 214 \n" ++ + "ANISOU anisou\n" ++ + "ENDMDL \n" ++ + "CRYST1 cryst1\n" ++ + "trash strings 3\n" ++ + "SEQRES seqres\n" ++ + "MODEL 5 \n" ++ + "ATOM 2035 N GLU B 1 18.637-691.583 66.852 1.0 118.48 N \n" ++ + "ATOM 12531 HH12 ARG D 474 45.558 -39.551 -49.936 1.00 15.00 H \n" ++ + "ENDMDL \n" ++ + "trash strings 4\n" ++ + "MODEL 6 \n" ++ + "ATOM 12532 HH21 ARG D 474 47.457 -38.007 -47.445 1.00 15.00 H \n" ++ + "TER 12534 ARG D 474 \n" ++ + "ATOM 12533 HH22 ARG D 474 47.405 -39.268 -48.629 1.00 15.00 H \n" ++ + "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ + "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ + "CONECT conect conect\n" ++ + "ENDMDL\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" ++ + "trash strings 5\n" + ) + mt `shouldBe` Left "There are trash strings between model strings" + +pdbWithoutTrash :: PDB +pdbWithoutTrash = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , remarks = Data.Map.Strict.fromList [(Just 1, V.singleton "REFERENCE 1"), (Just 2, V.singleton "Reference 2_1/1")] + , models = V.fromList [V.fromList [V.fromList [Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", + atomChainID = 'A', atomResSeq = 214, atomICode = ' ', atomX = -6.124, atomY = -27.225, + atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] + ], + V.fromList [V.fromList [Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", + atomChainID = 'B', atomResSeq = 1, atomICode = ' ', atomX = 18.637, atomY = -691.583, + atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}], + V.fromList [Atom {atomSerial = 12531, atomName = "HH12", atomAltLoc = ' ', atomResName = "ARG", + atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 45.558, atomY = -39.551, atomZ = -49.936, + atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] + ], + V.fromList [V.fromList [Atom {atomSerial = 12532, atomName = "HH21", atomAltLoc = ' ', atomResName = "ARG", + atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.457, atomY = -38.007, atomZ = -47.445, + atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}, + Atom {atomSerial = 12533, atomName = "HH22", atomAltLoc = ' ', atomResName = "ARG", + atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.405, atomY = -39.268, atomZ = -48.629, + atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] + ] + ] + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(SEQRES,V.fromList [" seqres"]), + (CRYST1,V.fromList [" cryst1"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] + } + +onlyOneModelSpecP :: Spec +onlyOneModelSpecP = describe "Only One model." $ + it "correctly parses pdb with only one model without other field/title/trash/remarks strings" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "ATOM 2032 OXT CYS A 214 -4.546 -29.673 26.796 1.0 143.51 O \n" ++ + "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ + "TER 2034 CYS A 214 \n" ++ + "ATOM 2035 N GLU B 1 18.637 -61.583 66.852 1.0 118.48 N \n" ++ + "TER 12534 ARG D 474 \n" ++ + "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ + "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ + "ATOM 2036 CA GLU B 1 19.722 -62.606 66.868 1.00 19.77 C \n" + ) + mt `shouldBe` Right ([], onlyOneModelPDB) + +onlyOneModelPDB :: PDB +onlyOneModelPDB = PDB { title = "" + , remarks = Data.Map.Strict.empty + , models = V.singleton $ V.fromList [ + V.fromList [ + Atom {atomSerial = 2032, atomName = " OXT", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', + atomX = -4.546, atomY = -29.673, atomZ = 26.796, atomOccupancy = 1.0, atomTempFactor = 143.51, atomElement = " O", atomCharge = " "}, + Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', + atomX = -6.124, atomY = -27.225, atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}], + V.fromList [ + Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', + atomX = 18.637, atomY = -61.583, atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}, + Atom {atomSerial = 12535, atomName = " C1 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 5.791, atomY = -20.194, atomZ = -7.051, atomOccupancy = 1.0, atomTempFactor = 34.66, atomElement = " C", atomCharge = " "}, + Atom {atomSerial = 12538, atomName = " C4 ", atomAltLoc = ' ', atomResName = "NAG", atomChainID = 'B', atomResSeq = 475, atomICode = ' ', + atomX = 6.943, atomY = -19.507, atomZ = -9.597, atomOccupancy = 1.0, atomTempFactor = 25.87, atomElement = " C", atomCharge = " "}, + Atom {atomSerial = 2036, atomName = " CA ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', + atomX = 19.722, atomY = -62.606, atomZ = 66.868, atomOccupancy = 1.0, atomTempFactor = 19.77, atomElement = " C", atomCharge = " "}] + ] + , otherFields = Data.Map.Strict.empty + } + +repeatedStringsSpecP :: Spec +repeatedStringsSpecP = describe "PDB with repeated other field strings." $ + it "correctly parses pdb with repeated other field strings (SOURCE)" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "COMPND compnd\n" ++ + "EXPDTA expdta\n" ++ + "AUTHOR Masha\n" ++ + "SOURCE source1\n" ++ + "KEYWDS keywds\n" ++ + "REVDAT revdat\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "SEQRES seqres\n" ++ + "CRYST1 cryst1\n" ++ + "ORIGX1 origx1 n=1\n" ++ + "SOURCE source2\n" ++ + "SCALE2 sclaen n=2\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" ++ + "SOURCE source3\n" ++ + "END" + ) + mt `shouldBe` Right ([], repeatedStringsPDB) + +repeatedStringsPDB :: PDB +repeatedStringsPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") + , models = V.empty + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source1", " source2", " source3"]),(KEYWDS,V.fromList[" keywds"]),(EXPDTA,V.fromList[" expdta"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), + (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] + } + +emptyRemarkSpecP :: Spec +emptyRemarkSpecP = describe "PDB with repeated remark strings without code." $ + it "correctly parses pdb with repeated remark strings without code" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "REMARK 111 remark111_1/2\n" ++ + "COMPND compnd\n" ++ + "SOURCE source1\n" ++ + "KEYWDS keywds\n" ++ + "REMARK 111 remark111_2/2\n" ++ + "REVDAT revdat\n" ++ + "REMARK 2 remark2_1/1\n" ++ + "SOURCE source2\n" ++ + "REMARK empty remark 1/2\n" ++ + "END \n" ++ + "REMARK empty remark 2/2\n" ++ + "SCALE2 sclaen n=2\n" + ) + mt `shouldBe` Right ([], pdbWithEmptyRemarks) + +pdbWithEmptyRemarks :: PDB +pdbWithEmptyRemarks = PDB { title = "" + , remarks = Data.Map.Strict.fromList [(Just 2, V.fromList ["remark2_1/1"]), (Just 111, V.fromList ["remark111_1/2", "remark111_2/2"]), (Nothing, V.fromList ["empty remark 1/2", "empty remark 2/2"])] + , models = V.empty + , otherFields = Data.Map.Strict.fromList [(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source1", " source2"]), + (KEYWDS,V.fromList[" keywds"]), (REVDAT,V.fromList[" revdat"]), (SCALE2,V.fromList [" sclaen n=2"])] + } + +emptyModelSpecP :: Spec +emptyModelSpecP = describe "PDB with one empty model." $ + it "correctly parses pdb with one model without strings inside" $ do + let mt = fromTextPDB . lenghtenLines $ T.pack ( "trash strings 1\n" ++ + "HEADER header\n" ++ + "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ + "REMARK 1 REFERENCE 1\n" ++ + "trash strings 2\n" ++ + "REMARK 2 Reference 2_1/1\n" ++ + "MODEL 4 \n" ++ + "ENDMDL\n" ++ + "MASTER 1 2 3 4 5 6 7 8\n" ++ + "trash strings 5\n" + ) + mt `shouldBe` Right ([], pdbEmptyModel) + + +pdbEmptyModel :: PDB +pdbEmptyModel = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" + , remarks = Data.Map.Strict.fromList [(Just 1, V.singleton "REFERENCE 1"), (Just 2, V.singleton "Reference 2_1/1")] + , models = V.empty + , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]), + (MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] + } + +lenghtenLines :: Text -> Text +lenghtenLines text = longLinedText + where + textLines = T.lines text + longTextLines = changeLine <$> textLines + desiredLength = 80 -- cause it is max length in standart pdb file + longLinedText = T.intercalate "\n" longTextLines + + changeLine :: Text -> Text + changeLine line | T.length line > desiredLength = T.take desiredLength line + | T.length line < desiredLength = line <> T.replicate spacesCount " " + | otherwise = line + where + spacesCount = desiredLength - T.length line + diff --git a/test/PDBSpec.hs b/test/PDBSpec.hs index 283f99c..93ed125 100644 --- a/test/PDBSpec.hs +++ b/test/PDBSpec.hs @@ -1,428 +1,149 @@ {-# LANGUAGE OverloadedStrings #-} +{-# LANGUAGE RecordWildCards #-} module PDBSpec where -import Bio.PDB.Reader (fromTextPDB) -import Bio.PDB.Type (Atom (..), FieldType (..), PDB (..)) -import qualified Data.Map.Strict (empty, fromList, singleton) -import Data.Text as T (Text, intercalate, length, lines, pack, - replicate, take) -import qualified Data.Vector as V (empty, fromList, singleton) -import Test.Hspec - - -oneModelSpecP :: Spec -oneModelSpecP = describe "One model." $ - it "correctly parses pdb with only one model without strings \"MODEL\" & \"ENDMDL\"" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "COMPND compnd\n" ++ - "SOURCE source\n" ++ - "KEYWDS keywds\n" ++ - "AUTHOR Masha\n" ++ - "REVDAT revdat\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "SEQRES seqres\n" ++ - "CRYST1 cryst1\n" ++ - "ORIGX1 origx1 n=1\n" ++ - "SCALE2 sclaen n=2\n" ++ - "ATOM 2032 OXT CYS A 214 -4.546 -29.673 26.796 1.0 143.51 O \n" ++ - "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ - "TER 2034 CYS A 214 \n" ++ - "ATOM 2035 N GLU B 1 18.637 -61.583 66.852 1.0 118.48 N \n" ++ - "TER 12534 ARG D 474 \n" ++ - "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ - "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ - "ATOM 2036 CA GLU B 1 19.722 -62.606 66.868 1.00 19.77 C \n" ++ - "CONECT conect\n" ++ - "CONECT conect conect\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" ++ - "END" - ) - mt `shouldBe` Right ([], Right oneModelPDB) - -oneModelPDB :: PDB -oneModelPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") - , models = V.singleton $ V.fromList [V.fromList [Atom {atomSerial = 2032, atomName = " OXT", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', - atomX = -4.546, atomY = -29.673, atomZ = 26.796, atomOccupancy = 1.0, atomTempFactor = 143.51, atomElement = " O", - atomCharge = " "}, - Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', - atomResSeq = 214, atomICode = ' ', atomX = -6.124, atomY = -27.225, atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, - atomElement = " H", atomCharge = " "}], - V.fromList [Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', - atomX = 18.637, atomY = -61.583, atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}, - Atom {atomSerial = 2036, atomName = " CA ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', - atomX = 19.722, atomY = -62.606, atomZ = 66.868, atomOccupancy = 1.0, atomTempFactor = 19.77, atomElement = " C", atomCharge = " "}] - ] - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source"]),(KEYWDS,V.fromList[" keywds"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), - (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] - } - -manyModelsSpecP :: Spec -manyModelsSpecP = describe "Some models." $ - it "correctly parses pdb with many models - they have strings \"MODEL\" & \"ENDMDL\" and text has disordered strings" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "COMPND compnd\n" ++ - "SOURCE source\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "REMARK 2 Reference 2_1/1\n" ++ - "CRYST1 cryst1\n" ++ - "ORIGX1 origx1 n=1\n" ++ - "SCALE2 sclaen n=2\n" ++ - "MODEL 4 \n" ++ - "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ - "TER 2034 CYS A 214 \n" ++ - "ANISOU anisou\n" ++ - "ENDMDL \n" ++ - "MODEL 5 \n" ++ - "ATOM 2035 N GLU B 1 18.637-691.583 66.852 1.0 118.48 N \n" ++ - "ATOM 12531 HH12 ARG D 474 45.558 -39.551 -49.936 1.00 15.00 H \n" ++ - "ENDMDL \n" ++ - "MODEL 6 \n" ++ - "ATOM 12532 HH21 ARG D 474 47.457 -38.007 -47.445 1.00 15.00 H \n" ++ - "TER 12534 ARG D 474 \n" ++ - "ATOM 12533 HH22 ARG D 474 47.405 -39.268 -48.629 1.00 15.00 H \n" ++ - "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ - "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ - "CONECT conect conect\n" ++ - "CONECT conect\n" ++ - "ENDMDL\n" ++ - "SEQRES seqres\n" ++ - "KEYWDS keywds\n" ++ - "EXPDTA expdta\n" ++ - "AUTHOR Masha\n" ++ - "REVDAT revdat\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" - ) - mt `shouldBe` Right ([], Right manyModelsPDB) - -manyModelsPDB :: PDB -manyModelsPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , remarks = Data.Map.Strict.fromList [(Just 1, V.singleton "REFERENCE 1"), (Just 2, V.singleton "Reference 2_1/1")] - , models = V.fromList [V.fromList [V.fromList [Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", - atomChainID = 'A', atomResSeq = 214, atomICode = ' ', atomX = -6.124, atomY = -27.225, - atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] - ], - V.fromList [V.fromList [Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", - atomChainID = 'B', atomResSeq = 1, atomICode = ' ', atomX = 18.637, atomY = -691.583, - atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}], - V.fromList [Atom {atomSerial = 12531, atomName = "HH12", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 45.558, atomY = -39.551, atomZ = -49.936, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] - ], - V.fromList [V.fromList [Atom {atomSerial = 12532, atomName = "HH21", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.457, atomY = -38.007, atomZ = -47.445, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}, - Atom {atomSerial = 12533, atomName = "HH22", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.405, atomY = -39.268, atomZ = -48.629, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] - ] - ] - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source"]),(KEYWDS,V.fromList[" keywds"]),(EXPDTA,V.fromList[" expdta"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), - (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] - } - -noModelsSpecP :: Spec -noModelsSpecP = describe "No models." $ - it "correctly parses pdb without models (no ATOM, TER, HETATM strings)" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "COMPND compnd\n" ++ - "SOURCE source\n" ++ - "KEYWDS keywds\n" ++ - "EXPDTA expdta\n" ++ - "AUTHOR Masha\n" ++ - "REVDAT revdat\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "SEQRES seqres\n" ++ - "CRYST1 cryst1\n" ++ - "ORIGX1 origx1 n=1\n" ++ - "SCALE2 sclaen n=2\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" - ) - mt `shouldBe` Right ([], Right noModelsPDB) - -noModelsPDB :: PDB -noModelsPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") - , models = V.empty - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source"]),(KEYWDS,V.fromList[" keywds"]),(EXPDTA,V.fromList[" expdta"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), - (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] - } - -allFieldsModelSpecP :: Spec -allFieldsModelSpecP = describe "PDB with all strings." $ - it "correctly parses pdb with all types of string" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ - "OBSLTE obslte\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "SPLIT split\n" ++ - "CAVEAT caveat\n" ++ - "COMPND compnd\n" ++ - "SOURCE source\n" ++ - "KEYWDS keywds\n" ++ - "EXPDTA expdta1\n" ++ - "EXPDTA expdta2\n" ++ - "NUMMDL nummdl\n" ++ - "MDLTYP mdltyp mdltyp\n" ++ - "AUTHOR Masha\n" ++ - "REVDAT revdat\n" ++ - "SPRSDE sprsde\n" ++ - "JRNL jrnl\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "DBREF dbref\n" ++ - "DBREF1 dbref1\n" ++ - "DBREF2 dbref2_1\n" ++ - "DBREF2 dbref2_2\n" ++ - "SEQADV seqadv\n" ++ - "SEQRES seqres\n" ++ - "MODRES modres\n" ++ - "HET het\n" ++ - "HETNAM hetnam\n" ++ - "HETSYN hetsyn\n" ++ - "FORMUL of love\n" ++ - "HELIX helix\n" ++ - "SHEET sheet\n" ++ - "SSBOND ssbond\n" ++ - "LINK link\n" ++ - "CISPEP cispep\n" ++ - "SITE site\n" ++ - "CRYST1 cryst1\n" ++ - "ORIGX1 origx1 n=1\n" ++ - "SCALE2 sclaen n=2\n" ++ - "MTRIX3 matrixn n=3\n" ++ - "MODEL 1\n" ++ - "ATOM 12532 HH21 ARG D 474 47.457 -38.007 -47.445 1.00 15.00 H \n" ++ - "TER 12534 ARG D 474 \n" ++ - "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ - "CONECT conect\n" ++ - "CONECT conect conect\n" ++ - "ENDMDL\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" ++ - "END" - ) - mt `shouldBe` Right ([], Right pdbWithAllFields) - -pdbWithAllFields :: PDB -pdbWithAllFields = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , models = V.fromList [V.fromList [V.singleton Atom {atomSerial = 12532, atomName = "HH21", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.457, atomY = -38.007, atomZ = -47.445, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}]] - , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(OBSLTE, V.fromList [" obslte"]), (SPLIT, V.fromList ["split"]), (CAVEAT, V.fromList [" caveat"]), - (COMPND, V.fromList [" compnd"]),(SOURCE, V.fromList [" source"]),(KEYWDS, V.fromList [" keywds"]), - (EXPDTA, V.fromList [" expdta1"," expdta2"]),(NUMMDL, V.fromList [" nummdl"]),(MDLTYP, V.fromList [" mdltyp mdltyp"]), - (AUTHOR, V.fromList [" Masha"]),(REVDAT, V.fromList [" revdat"]),(SPRSDE, V.fromList [" sprsde"]), - (JRNL, V.fromList [" jrnl"]),(DBREF, V.fromList ["dbref"]), (DBREF1, V.fromList [" dbref1"]), (DBREF2, V.fromList [" dbref2_1"," dbref2_2"]), - (SEQADV, V.fromList [" seqadv"]),(SEQRES, V.fromList [" seqres"]),(MODRES, V.fromList [" modres"]), - (HET, V.fromList [" het"]), (HETNAM, V.fromList [" hetnam"]), (HETSYN, V.fromList [" hetsyn"]),(FORMUL, V.fromList [" of love"]),(HELIX, V.fromList ["helix"]), - (SHEET, V.fromList ["sheet"]),(SSBOND, V.fromList [" ssbond"]),(LINK, V.fromList [" link"]), - (CISPEP, V.fromList [" cispep"]),(SITE,V.fromList [" site"]),(CRYST1, V.fromList [" cryst1"]),(MTRIX3, V.fromList [" matrixn n=3"]), - (ORIGX1, V.fromList [" origx1 n=1"]),(SCALE2, V.fromList [" sclaen n=2"]),(MASTER, V.fromList [" 1 2 3 4 5 6 7 8"])] - } - - -emptySpecP :: Spec -emptySpecP = describe "empty PDB." $ - it "correctly parses empty pdb" $ do - let mt = fromTextPDB "" - mt `shouldBe` Right ([], Right emptyPdb) - -emptyPdb :: PDB -emptyPdb = PDB { title = "" - , models = V.empty - , remarks = Data.Map.Strict.empty - , otherFields = Data.Map.Strict.empty - } +import Bio.PDB (modelsFromPDBFile) +import Bio.MAE (modelsFromMaeFile) +import Bio.Structure ( Model(..), Chain(..), Residue(..) + , Atom(..), Bond(..), GlobalID(..), LocalID(..)) + +import Control.Monad.IO.Class (MonadIO, liftIO) +import Control.Exception (evaluate) +import Control.DeepSeq (force, NFData) + +import Data.Either (fromRight) +import Data.Vector (Vector) +import qualified Data.Vector as V (head, length, toList, concatMap) +import Data.List (find) +import Data.Text (Text) +import qualified Data.Text as T (pack) +import Data.Map.Strict (Map, (!)) +import qualified Data.Map.Strict as M (fromList) +import Data.Set (Set) +import qualified Data.Set as S (fromList, size, difference) -trashBetweenModelsSpecP :: Spec -trashBetweenModelsSpecP = describe "PDB has trash." $ - it "correctly parses pdb with trash string between models and other field strings" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "trash strings 1\n" ++ - "HEADER header\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "trash strings 2\n" ++ - "REMARK 2 Reference 2_1/1\n" ++ - "MODEL 4 \n" ++ - "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ - "TER 2034 CYS A 214 \n" ++ - "ANISOU anisou\n" ++ - "ENDMDL \n" ++ - "CRYST1 cryst1\n" ++ - "trash strings 3\n" ++ - "SEQRES seqres\n" ++ - "MODEL 5 \n" ++ - "ATOM 2035 N GLU B 1 18.637-691.583 66.852 1.0 118.48 N \n" ++ - "ATOM 12531 HH12 ARG D 474 45.558 -39.551 -49.936 1.00 15.00 H \n" ++ - "ENDMDL \n" ++ - "trash strings 4\n" ++ - "MODEL 6 \n" ++ - "ATOM 12532 HH21 ARG D 474 47.457 -38.007 -47.445 1.00 15.00 H \n" ++ - "TER 12534 ARG D 474 \n" ++ - "ATOM 12533 HH22 ARG D 474 47.405 -39.268 -48.629 1.00 15.00 H \n" ++ - "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ - "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ - "CONECT conect conect\n" ++ - "ENDMDL\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" ++ - "trash strings 5\n" - ) - mt `shouldBe` Left "There are trash strings between model strings" - -pdbWithoutTrash :: PDB -pdbWithoutTrash = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , remarks = Data.Map.Strict.fromList [(Just 1, V.singleton "REFERENCE 1"), (Just 2, V.singleton "Reference 2_1/1")] - , models = V.fromList [V.fromList [V.fromList [Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", - atomChainID = 'A', atomResSeq = 214, atomICode = ' ', atomX = -6.124, atomY = -27.225, - atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] - ], - V.fromList [V.fromList [Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", - atomChainID = 'B', atomResSeq = 1, atomICode = ' ', atomX = 18.637, atomY = -691.583, - atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}], - V.fromList [Atom {atomSerial = 12531, atomName = "HH12", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 45.558, atomY = -39.551, atomZ = -49.936, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] - ], - V.fromList [V.fromList [Atom {atomSerial = 12532, atomName = "HH21", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.457, atomY = -38.007, atomZ = -47.445, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}, - Atom {atomSerial = 12533, atomName = "HH22", atomAltLoc = ' ', atomResName = "ARG", - atomChainID = 'D', atomResSeq = 474, atomICode = ' ', atomX = 47.405, atomY = -39.268, atomZ = -48.629, - atomOccupancy = 1.0, atomTempFactor = 15.0, atomElement = " H", atomCharge = " "}] - ] - ] - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(SEQRES,V.fromList [" seqres"]), - (CRYST1,V.fromList [" cryst1"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] - } - -onlyOneModelSpecP :: Spec -onlyOneModelSpecP = describe "Only One model." $ - it "correctly parses pdb with only one model without other field/title/trash/remarks strings" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "ATOM 2032 OXT CYS A 214 -4.546 -29.673 26.796 1.0 143.51 O \n" ++ - "ATOM 2033 H CYS A 214 -6.124 -27.225 26.558 1.00 15.00 H \n" ++ - "TER 2034 CYS A 214 \n" ++ - "ATOM 2035 N GLU B 1 18.637 -61.583 66.852 1.0 118.48 N \n" ++ - "TER 12534 ARG D 474 \n" ++ - "HETATM12535 C1 NAG B 475 5.791 -20.194 -7.051 1.00 34.66 C \n" ++ - "HETATM12538 C4 NAG B 475 6.943 -19.507 -9.597 1.00 25.87 C \n" ++ - "ATOM 2036 CA GLU B 1 19.722 -62.606 66.868 1.00 19.77 C \n" - ) - mt `shouldBe` Right ([], Right onlyOneModelPDB) - -onlyOneModelPDB :: PDB -onlyOneModelPDB = PDB { title = "" - , remarks = Data.Map.Strict.empty - , models = V.singleton $ V.fromList [V.fromList [Atom {atomSerial = 2032, atomName = " OXT", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', atomResSeq = 214, atomICode = ' ', - atomX = -4.546, atomY = -29.673, atomZ = 26.796, atomOccupancy = 1.0, atomTempFactor = 143.51, atomElement = " O", - atomCharge = " "}, - Atom {atomSerial = 2033, atomName = " H ", atomAltLoc = ' ', atomResName = "CYS", atomChainID = 'A', - atomResSeq = 214, atomICode = ' ', atomX = -6.124, atomY = -27.225, atomZ = 26.558, atomOccupancy = 1.0, atomTempFactor = 15.0, - atomElement = " H", atomCharge = " "}], - V.fromList [Atom {atomSerial = 2035, atomName = " N ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', - atomX = 18.637, atomY = -61.583, atomZ = 66.852, atomOccupancy = 1.0, atomTempFactor = 118.48, atomElement = " N", atomCharge = " "}, - Atom {atomSerial = 2036, atomName = " CA ", atomAltLoc = ' ', atomResName = "GLU", atomChainID = 'B', atomResSeq = 1, atomICode = ' ', - atomX = 19.722, atomY = -62.606, atomZ = 66.868, atomOccupancy = 1.0, atomTempFactor = 19.77, atomElement = " C", atomCharge = " "}] - ] - , otherFields = Data.Map.Strict.empty - } - -repeatedStringsSpecP :: Spec -repeatedStringsSpecP = describe "PDB with repeated other field strings." $ - it "correctly parses pdb with repeated other field strings (SOURCE)" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "HEADER header\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "COMPND compnd\n" ++ - "EXPDTA expdta\n" ++ - "AUTHOR Masha\n" ++ - "SOURCE source1\n" ++ - "KEYWDS keywds\n" ++ - "REVDAT revdat\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "SEQRES seqres\n" ++ - "CRYST1 cryst1\n" ++ - "ORIGX1 origx1 n=1\n" ++ - "SOURCE source2\n" ++ - "SCALE2 sclaen n=2\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" ++ - "SOURCE source3\n" ++ - "END" - ) - mt `shouldBe` Right ([], Right repeatedStringsPDB) - -repeatedStringsPDB :: PDB -repeatedStringsPDB = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , remarks = Data.Map.Strict.singleton (Just 1) (V.singleton "REFERENCE 1") - , models = V.empty - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]),(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source1", " source2", " source3"]),(KEYWDS,V.fromList[" keywds"]),(EXPDTA,V.fromList[" expdta"]),(AUTHOR,V.fromList[" Masha"]),(REVDAT,V.fromList[" revdat"]),(SEQRES,V.fromList [" seqres"]), - (CRYST1,V.fromList [" cryst1"]),(ORIGX1,V.fromList[" origx1 n=1"]),(SCALE2,V.fromList [" sclaen n=2"]),(MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] - } - -emptyRemarkSpecP :: Spec -emptyRemarkSpecP = describe "PDB with repeated remark strings without code." $ - it "correctly parses pdb with repeated remark strings without code" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "REMARK 111 remark111_1/2\n" ++ - "COMPND compnd\n" ++ - "SOURCE source1\n" ++ - "KEYWDS keywds\n" ++ - "REMARK 111 remark111_2/2\n" ++ - "REVDAT revdat\n" ++ - "REMARK 2 remark2_1/1\n" ++ - "SOURCE source2\n" ++ - "REMARK empty remark 1/2\n" ++ - "END \n" ++ - "REMARK empty remark 2/2\n" ++ - "SCALE2 sclaen n=2\n" - ) - mt `shouldBe` Right ([], Right pdbWithEmptyRemarks) - -pdbWithEmptyRemarks :: PDB -pdbWithEmptyRemarks = PDB { title = "" - , remarks = Data.Map.Strict.fromList [(Just 2, V.fromList ["remark2_1/1"]), (Just 111, V.fromList ["remark111_1/2", "remark111_2/2"]), (Nothing, V.fromList ["empty remark 1/2", "empty remark 2/2"])] - , models = V.empty - , otherFields = Data.Map.Strict.fromList [(COMPND,V.fromList[" compnd"]),(SOURCE,V.fromList[" source1", " source2"]), - (KEYWDS,V.fromList[" keywds"]), (REVDAT,V.fromList[" revdat"]), (SCALE2,V.fromList [" sclaen n=2"])] - } - -emptyModelSpecP :: Spec -emptyModelSpecP = describe "PDB with one empty model." $ - it "correctly parses pdb with one model without strings inside" $ do - let mt = fromTextPDB . lenghtenLines $ T.pack ( "trash strings 1\n" ++ - "HEADER header\n" ++ - "TITLE STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME\n" ++ - "REMARK 1 REFERENCE 1\n" ++ - "trash strings 2\n" ++ - "REMARK 2 Reference 2_1/1\n" ++ - "MODEL 4 \n" ++ - "ENDMDL\n" ++ - "MASTER 1 2 3 4 5 6 7 8\n" ++ - "trash strings 5\n" - ) - mt `shouldBe` Right ([], Right pdbEmptyModel) - - -pdbEmptyModel :: PDB -pdbEmptyModel = PDB { title = "STRUCTURE OF THE TRANSFORMED MONOCLINIC LYSOZYME" - , remarks = Data.Map.Strict.fromList [(Just 1, V.singleton "REFERENCE 1"), (Just 2, V.singleton "Reference 2_1/1")] - , models = V.empty - , otherFields = Data.Map.Strict.fromList [(HEADER, V.fromList [" header"]), - (MASTER,V.fromList[" 1 2 3 4 5 6 7 8"])] - } - -lenghtenLines :: Text -> Text -lenghtenLines text = longLinedText - where - textLines = T.lines text - longTextLines = changeLine <$> textLines - desiredLength = 80 -- cause it is max length in standart pdb file - longLinedText = T.intercalate "\n" longTextLines - - changeLine :: Text -> Text - changeLine line | T.length line > desiredLength = T.take desiredLength line - | T.length line < desiredLength = line <> T.replicate spacesCount " " - | otherwise = line - where - spacesCount = desiredLength - T.length line +import Test.Hspec +rawPDBToModelConversionSingleChainSpec :: SpecWith () +rawPDBToModelConversionSingleChainSpec = describe "Cobot Model from raw single chain PDB" $ do + modelFromPDB <- runIO $ firstPDBModel "test/PDB/1PPE_I.pdb" + modelFromMae <- runIO $ firstMaeModel "test/PDB/1PPE_I.mae" + let (pdbBondCount, _, pdbChainCount, pdbAtomCount) = getStats modelFromPDB + let (maeBondCount, _, _, _) = getStats modelFromMae + + it "Should have correct number of atoms" $ pdbAtomCount `shouldBe` 436 + it "Should have correct number of chains" $ pdbChainCount `shouldBe` 1 + it "Should restore bonds correctly" $ pdbBondCount `shouldBe` maeBondCount + +-- tripeptides are not checked as in checkBiggerMolecule +-- because there are inconsistencies in atom numbers between pdb and mae +bondsRestoringTripeptideSpec :: SpecWith () +bondsRestoringTripeptideSpec = describe "Bonds should be restored correctly in tripeptides" $ + sequence_ $ checkTripeptide <$> tripeptides + where + tripeptides :: [String] + tripeptides = ["ALA_3", "ARG_3", "ASN_3", "ASP_3", "CYS_3", "GLN_3", "GLU_3", "GLY_3", "HID_3", "HIE_3", "HIP_3", + "ILE_3", "LEU_3", "LYS_3", "MET_3", "PHE_3", "PRO_3", "SER_3", "THR_3", "TRP_3", "TYR_3", "VAL_3"] + checkTripeptide :: String -> SpecWith (Arg Expectation) + checkTripeptide tripeptideName = do + modelFromMae <- runIO . firstMaeModel $ "test/PDB/BondsRestoring/" ++ tripeptideName ++ ".mae" + modelFromPDB <- runIO . firstPDBModel $ "test/PDB/BondsRestoring/" ++ tripeptideName ++ ".pdb" + + let pdbBondCount = V.length $ modelBonds modelFromPDB + let maeBondCount = V.length $ modelBonds modelFromMae + + it (tripeptideName ++ " equal bond count in Mae and PDB") $ pdbBondCount `shouldBe` maeBondCount + +bondsRestoringBiggerMoleculesSpec :: SpecWith () +bondsRestoringBiggerMoleculesSpec = describe "Bonds should be restored correctly in bigger molecules" $ do + checkBiggerMolecule "3mxw_ab_b" + checkBiggerMolecule "1vfb_ab_b" + checkBiggerMolecule "4dn4_ag_b" + where + checkBiggerMolecule moleculeName = do + modelFromPDB <- runIO . firstPDBModel $ "test/PDB/BondsRestoring/" ++ moleculeName ++ ".pdb" + modelFromMae <- runIO . firstMaeModel $ "test/PDB/BondsRestoring/" ++ moleculeName ++ ".mae" + let (pdbGlobalBondCount, pdbLocalBondCount, _, _) = getStats modelFromPDB + let (maeGlobalBondCount, maeLocalBondCount, _, _) = getStats modelFromMae + + it (moleculeName ++ " equal global bond count in Mae and PDB") $ pdbGlobalBondCount `shouldBe` maeGlobalBondCount + it (moleculeName ++ " equal local bond count in Mae and PDB") $ pdbLocalBondCount `shouldBe` maeLocalBondCount + + it (moleculeName ++ " no dublicate bonds") $ length (doubleBonds modelFromPDB) `shouldBe` 0 + + let _globalBondSetPDB = globalBondSet modelFromPDB + let _globalBondSetMae = globalBondSet modelFromMae + let diffMaePDBGlobal = S.difference _globalBondSetMae _globalBondSetPDB + let diffPDBMaeGlobal = S.difference _globalBondSetPDB _globalBondSetMae + + it (moleculeName ++ " difference in Mae and PDB global bond sets") $ S.size diffMaePDBGlobal `shouldBe` 0 + it (moleculeName ++ " difference in PDB and Mae global bond sets") $ S.size diffPDBMaeGlobal `shouldBe` 0 + + let _localBondSetPDB = localBondSet modelFromPDB + let _localBondSetMae = localBondSet modelFromMae + let diffMaePDBLocal = S.difference _localBondSetMae _localBondSetPDB + let diffPDBMaeLocal = S.difference _localBondSetPDB _localBondSetMae + + it (moleculeName ++ " difference in Mae and PDB local bond sets") $ S.size diffMaePDBLocal `shouldBe` 0 + it (moleculeName ++ " difference in PDB and Mae local bond sets") $ S.size diffPDBMaeLocal `shouldBe` 0 + + localBondSet :: Model -> Set (Text, Int, Int, Int) -- (ChainID, ResidueNumber, LocalFrom, LocalTo) + localBondSet Model{..} = S.fromList $ do + Chain{..} <- V.toList modelChains + Residue{..} <- V.toList chainResidues + Bond (LocalID from) (LocalID to) _ <- V.toList resBonds + + [(chainName, resNumber, from, to), (chainName, resNumber, to, from)] + + doubleBonds :: Model -> [Bond GlobalID] + doubleBonds Model{..} = doubleBonds' (V.toList modelBonds) [] + where + doubleBonds' :: [Bond GlobalID] -> [Bond GlobalID] -> [Bond GlobalID] + doubleBonds' [] acc = acc + doubleBonds' (b:bs) acc = doubleBonds' bs . maybe acc (:acc) $ find (bondsEqual b) bs + bondsEqual :: Bond GlobalID -> Bond GlobalID -> Bool + bondsEqual b1 b2 = bondStart b1 == bondStart b2 && bondEnd b1 == bondEnd b2 + + globalBondSet :: Model -> Set (Text,Text) + globalBondSet Model{..} = bondSet getGlobalID (chainsAtomMap modelChains) modelBonds + + chainsAtomMap :: Vector Chain -> Map Int (Text, Atom) + chainsAtomMap chains = M.fromList $ concatMap chainAtomPreMap chains + + chainAtomPreMap :: Chain -> [(Int, (Text, Atom))] + chainAtomPreMap Chain{..} = V.toList . fmap (\a -> (getGlobalID $ atomId a, (chainName, a))) $ V.concatMap resAtoms chainResidues + + bondSet :: (a -> Int) -> Map Int (Text, Atom) -> Vector (Bond a) -> Set (Text,Text) + bondSet getID atomMap bonds = S.fromList $ do + Bond{..} <- V.toList bonds + let atomFromId = formAtomId $ atomMap ! getID bondStart + let atomToId = formAtomId $ atomMap ! getID bondEnd + [(atomFromId, atomToId), (atomToId, atomFromId)] + where + formAtomId :: (Text, Atom) -> Text + formAtomId (chainId, Atom{..}) = chainId <> "_" <> atomName <> "_" <> T.pack (show $ getGlobalID atomId) + + +getStats :: Model -> (Int, Int, Int, Int) +getStats model = (globalBondCount, localBondCount, chainCount, atomCount) + where + globalBondCount = V.length $ modelBonds model + localBondCount = V.length . V.concatMap (V.concatMap resBonds . chainResidues) $ modelChains model + chainCount = V.length $ modelChains model + atomCount = V.length . V.concatMap (V.concatMap resAtoms . chainResidues) $ modelChains model + +ef :: NFData a => a -> IO a +ef = evaluate . force + +firstPDBModel :: (MonadIO m) => FilePath -> m Model +firstPDBModel filepath = do + eitherPDB <- modelsFromPDBFile filepath + let (_, models) = fromRight undefined eitherPDB + liftIO . ef $ V.head models + +firstMaeModel :: (MonadIO m) => FilePath -> m Model +firstMaeModel filepath = do + eitherMae <- modelsFromMaeFile filepath + -- `evaluate . force` fails for some reason + pure . V.head $ fromRight undefined eitherMae diff --git a/test/Spec.hs b/test/Spec.hs index df6f0ed..1bf726b 100644 --- a/test/Spec.hs +++ b/test/Spec.hs @@ -13,6 +13,7 @@ import StructureSpec import System.IO import Test.Hspec import UniprotSpec +import PDBParserSpec main :: IO () main = do @@ -53,5 +54,8 @@ main = do repeatedStringsSpecP emptyRemarkSpecP emptyModelSpecP + rawPDBToModelConversionSingleChainSpec + bondsRestoringTripeptideSpec + bondsRestoringBiggerMoleculesSpec -- Structure structureSpec