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polymorph4_crystal.gro
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urea
2048
1LIG H 1 0.250 0.807 0.255 0.4639 -1.0802 -0.4722
1LIG C 2 0.254 0.928 0.420 0.1341 -0.1006 -0.0750
1LIG O 3 0.267 0.935 0.543 -0.0519 0.0582 0.0868
1LIG N 4 0.243 0.810 0.356 0.4880 -0.4843 -0.4872
1LIG H1 5 0.235 0.731 0.419 -1.3942 -0.0280 -0.0875
1LIG H2 6 0.264 1.019 0.236 -0.4375 -1.9113 0.3741
1LIG N1 7 0.278 1.033 0.335 0.0067 -0.2938 0.0885
1LIG H3 8 0.307 1.120 0.379 -0.6038 -0.0806 0.0774
2LIG H 9 0.217 0.097 0.239 0.3363 3.1326 0.5514
2LIG C 10 0.208 0.196 0.420 -0.8114 0.9661 -0.0503
2LIG O 11 0.209 0.186 0.541 -0.0699 -0.3456 -0.1588
2LIG N 12 0.220 0.086 0.339 0.0833 -0.1993 0.2522
2LIG H1 13 0.244 -0.003 0.381 1.5991 -0.1926 -0.5946
2LIG H2 14 0.164 0.284 0.244 1.7073 -2.1888 0.2619
2LIG N1 15 0.180 0.303 0.342 -0.1599 -0.3478 0.2561
2LIG H3 16 0.155 0.387 0.393 0.8048 0.1932 -0.1372
3LIG H 17 0.581 0.827 0.243 -1.8234 1.1584 -0.2272
3LIG C 18 0.585 0.926 0.424 -0.1020 0.2785 0.0424
3LIG O 19 0.587 0.931 0.539 -0.4966 -0.1084 0.0018
3LIG N 20 0.588 0.816 0.344 0.7939 -0.4573 -0.5565
3LIG H1 21 0.578 0.721 0.378 -2.1020 -0.0690 -0.2063
3LIG H2 22 0.600 1.010 0.241 -1.1523 0.2301 -0.1448
3LIG N1 23 0.585 1.030 0.339 0.0540 0.4774 0.0039
3LIG H3 24 0.583 1.125 0.375 0.1661 1.3123 -2.1234
4LIG H 25 0.530 0.081 0.253 -3.1165 -1.4279 1.1055
4LIG C 26 0.527 0.184 0.429 0.1839 -0.4387 -0.1972
4LIG O 27 0.524 0.185 0.549 -0.5509 -0.3151 -0.0379
4LIG N 28 0.538 0.077 0.354 0.2872 0.6847 0.9712
4LIG H1 29 0.531 -0.015 0.397 -0.6761 1.2087 1.9762
4LIG H2 30 0.518 0.296 0.265 -0.9074 0.9177 0.4713
4LIG N1 31 0.517 0.304 0.366 0.3866 -0.6256 0.6399
4LIG H3 32 0.493 0.388 0.417 1.4197 -0.9106 1.6008
5LIG H 33 0.218 0.810 0.730 0.9564 3.5462 -0.2425
5LIG C 34 0.250 0.915 0.902 0.0863 -0.8049 0.3168
5LIG O 35 0.258 0.931 1.024 -0.6311 0.2404 0.2647
5LIG N 36 0.195 0.815 0.829 0.3418 -0.3238 -0.1158
5LIG H1 37 0.166 0.731 0.878 -0.6527 -0.5046 -0.9941
5LIG H2 38 0.297 0.981 0.720 -1.1852 -0.7398 0.5465
5LIG N1 39 0.307 1.003 0.819 0.7098 -0.0461 0.2292
5LIG H3 40 0.363 1.080 0.853 -0.2578 0.8144 -0.1018
6LIG H 41 0.237 0.124 0.722 3.7441 2.6361 0.7185
6LIG C 42 0.202 0.209 0.901 0.2836 0.1578 0.4833
6LIG O 43 0.182 0.195 1.023 -0.1970 0.5120 0.0916
6LIG N 44 0.226 0.100 0.820 -0.7004 0.6270 -0.1797
6LIG H1 45 0.240 0.013 0.869 1.1553 0.6920 -0.5744
6LIG H2 46 0.206 0.321 0.730 -1.2309 1.1923 -0.2860
6LIG N1 47 0.197 0.324 0.831 0.5595 -0.3572 -0.0647
6LIG H3 48 0.176 0.411 0.878 -0.1598 0.1738 -1.3482
7LIG H 49 0.538 0.084 0.745 -1.1075 0.8334 -0.3677
7LIG C 50 0.531 0.198 0.914 0.6647 -0.2000 -1.0001
7LIG O 51 0.507 0.215 1.035 -0.3344 -0.1166 0.5996
7LIG N 52 0.530 0.079 0.846 -0.1278 0.1339 -0.3123
7LIG H1 53 0.546 -0.008 0.896 -3.3634 -1.5499 -2.0125
7LIG H2 54 0.510 0.277 0.730 1.8677 0.6033 -0.5865
7LIG N1 55 0.528 0.302 0.827 0.0262 0.0447 -0.0742
7LIG H3 56 0.500 0.393 0.861 -0.0273 -0.0974 0.2591
8LIG H 57 0.543 0.860 0.722 -1.0561 -2.4754 -0.9770
8LIG C 58 0.600 0.922 0.908 0.3415 0.6745 -0.7795
8LIG O 59 0.602 0.911 1.027 -0.1328 0.1468 -0.0540
8LIG N 60 0.563 0.825 0.815 -0.4729 0.1887 -0.0614
8LIG H1 61 0.545 0.728 0.841 0.6750 0.0824 0.3572
8LIG H2 62 0.617 1.051 0.738 1.5500 0.9721 0.0315
8LIG N1 63 0.622 1.038 0.839 -0.0432 -0.2725 -0.0170
8LIG H3 64 0.645 1.123 0.890 -0.8826 -0.3655 0.5197
9LIG H 65 0.350 0.456 0.728 -1.5702 0.4449 0.0762
9LIG C 66 0.377 0.568 0.555 -0.9326 -0.0044 0.4005
9LIG O 67 0.373 0.567 0.433 -0.1820 -0.0566 0.7167
9LIG N 68 0.356 0.460 0.627 -0.2446 0.2489 0.1423
9LIG H1 69 0.346 0.375 0.572 -0.7355 0.0793 0.4891
9LIG H2 70 0.383 0.660 0.731 -2.8563 -1.0440 0.2400
9LIG N1 71 0.385 0.675 0.631 0.2858 0.2492 0.4508
9LIG H3 72 0.379 0.770 0.597 1.0886 -0.4498 -1.7499
10LIG H 73 0.032 0.420 0.705 3.0051 -0.6431 0.0978
10LIG C 74 0.035 0.539 0.541 0.0522 -0.4589 0.5107
10LIG O 75 0.032 0.544 0.422 0.5310 -0.3574 -0.1416
10LIG N 76 0.013 0.426 0.605 -0.0616 0.2082 0.6712
10LIG H1 77 -0.002 0.339 0.555 -0.1054 1.0702 -0.8518
10LIG H2 78 0.069 0.636 0.718 -0.7907 0.7121 -0.4594
10LIG N1 79 0.061 0.648 0.618 -0.2477 -0.6898 -0.6740
10LIG H3 80 0.057 0.738 0.573 1.2582 -1.0893 -1.6747
11LIG H 81 0.375 0.468 0.245 -1.3730 -2.1933 0.5000
11LIG C 82 0.398 0.563 0.065 0.7634 0.4121 -0.4711
11LIG O 83 0.394 0.566 -0.057 -0.3158 -0.0899 0.1474
11LIG N 84 0.368 0.458 0.144 -0.1240 0.2547 0.1217
11LIG H1 85 0.356 0.369 0.096 0.6640 0.2269 -0.0272
11LIG H2 86 0.428 0.659 0.241 2.6477 -2.2445 -0.1713
11LIG N1 87 0.417 0.677 0.142 -0.1576 -0.3080 0.4340
11LIG H3 88 0.457 0.758 0.095 -0.8287 0.5572 1.3361
12LIG H 89 0.036 0.482 0.250 -1.5322 -0.6695 0.0945
12LIG C 90 0.064 0.567 0.067 0.1797 0.8298 -0.1903
12LIG O 91 0.063 0.562 -0.056 -0.8868 0.2563 -0.0790
12LIG N 92 0.017 0.474 0.151 -0.2262 0.2064 -0.2331
12LIG H1 93 -0.006 0.383 0.113 0.0196 0.3537 -0.7389
12LIG H2 94 0.099 0.651 0.250 -1.5888 2.6779 0.2598
12LIG N1 95 0.109 0.666 0.150 -0.2055 0.4821 0.0436
12LIG H3 96 0.147 0.751 0.110 2.1426 -0.0115 1.1402
13LIG H 97 0.436 1.175 0.727 -5.0865 -1.7498 -0.7396
13LIG C 98 0.419 1.278 0.547 0.4477 -0.1933 -0.7330
13LIG O 99 0.407 1.266 0.428 -0.4620 -0.3875 0.5694
13LIG N 100 0.449 1.178 0.626 0.2716 -0.3498 -0.1655
13LIG H1 101 0.467 1.093 0.575 -0.0921 -0.1744 -0.5840
13LIG H2 102 0.402 1.389 0.718 -2.0028 1.5363 0.3249
13LIG N1 103 0.390 1.387 0.618 0.8252 0.6525 -0.0368
13LIG H3 104 0.383 1.477 0.573 -1.2200 0.0613 -0.9902
14LIG H 105 0.134 1.206 0.724 0.3306 -0.5733 0.1968
14LIG C 106 0.073 1.281 0.549 0.5160 -0.0323 0.3235
14LIG O 107 0.062 1.280 0.424 0.2575 -0.0200 -0.8123
14LIG N 108 0.121 1.177 0.628 -0.0249 -0.2661 0.1529
14LIG H1 109 0.175 1.104 0.583 1.0043 -1.3257 3.0359
14LIG H2 110 0.033 1.369 0.730 -1.9717 2.0271 0.0771
14LIG N1 111 0.030 1.380 0.629 0.4601 0.2929 -0.2308
14LIG H3 112 0.020 1.469 0.581 0.2854 0.4581 0.1054
15LIG H 113 0.419 1.156 0.217 -0.8106 0.6583 -0.8421
15LIG C 114 0.408 1.259 0.047 -0.4091 -0.5418 0.2119
15LIG O 115 0.406 1.264 -0.075 0.0228 0.2387 0.0476
15LIG N 116 0.439 1.152 0.118 -0.3286 -0.0738 -0.7218
15LIG H1 117 0.461 1.066 0.070 -1.2393 -1.3679 1.1581
15LIG H2 118 0.370 1.355 0.223 0.1972 -0.3482 -0.1237
15LIG N1 119 0.376 1.368 0.123 0.7674 -0.2750 -0.0787
15LIG H3 120 0.346 1.454 0.078 -0.2467 -1.4928 -1.7958
16LIG H 121 0.077 1.193 0.241 -4.3021 0.3156 -0.5290
16LIG C 122 0.068 1.284 0.063 0.1422 0.4709 0.1491
16LIG O 123 0.062 1.285 -0.060 0.3822 -0.4821 -0.0641
16LIG N 124 0.091 1.172 0.143 0.0720 0.1313 0.0283
16LIG H1 125 0.121 1.082 0.107 1.6478 0.2311 1.0451
16LIG H2 126 0.073 1.393 0.242 0.9618 0.8880 0.2951
16LIG N1 127 0.057 1.402 0.142 -0.4559 -0.2580 0.3956
16LIG H3 128 0.062 1.491 0.093 4.6054 -0.0525 0.9600
17LIG H 129 0.250 0.807 1.224 0.4639 -1.0802 -0.4722
17LIG C 130 0.254 0.928 1.389 0.1341 -0.1006 -0.0750
17LIG O 131 0.267 0.935 1.512 -0.0519 0.0582 0.0868
17LIG N 132 0.243 0.810 1.325 0.4880 -0.4843 -0.4872
17LIG H1 133 0.235 0.731 1.388 -1.3942 -0.0280 -0.0875
17LIG H2 134 0.264 1.019 1.205 -0.4375 -1.9113 0.3741
17LIG N1 135 0.278 1.033 1.304 0.0067 -0.2938 0.0885
17LIG H3 136 0.307 1.120 1.348 -0.6038 -0.0806 0.0774
18LIG H 137 0.217 0.097 1.208 0.3363 3.1326 0.5514
18LIG C 138 0.208 0.196 1.389 -0.8114 0.9661 -0.0503
18LIG O 139 0.209 0.186 1.510 -0.0699 -0.3456 -0.1588
18LIG N 140 0.220 0.086 1.308 0.0833 -0.1993 0.2522
18LIG H1 141 0.244 -0.003 1.350 1.5991 -0.1926 -0.5946
18LIG H2 142 0.164 0.284 1.213 1.7073 -2.1888 0.2619
18LIG N1 143 0.180 0.303 1.311 -0.1599 -0.3478 0.2561
18LIG H3 144 0.155 0.387 1.362 0.8048 0.1932 -0.1372
19LIG H 145 0.581 0.827 1.212 -1.8234 1.1584 -0.2272
19LIG C 146 0.585 0.926 1.393 -0.1020 0.2785 0.0424
19LIG O 147 0.587 0.931 1.508 -0.4966 -0.1084 0.0018
19LIG N 148 0.588 0.816 1.313 0.7939 -0.4573 -0.5565
19LIG H1 149 0.578 0.721 1.347 -2.1020 -0.0690 -0.2063
19LIG H2 150 0.600 1.010 1.210 -1.1523 0.2301 -0.1448
19LIG N1 151 0.585 1.030 1.308 0.0540 0.4774 0.0039
19LIG H3 152 0.583 1.125 1.344 0.1661 1.3123 -2.1234
20LIG H 153 0.530 0.081 1.222 -3.1165 -1.4279 1.1055
20LIG C 154 0.527 0.184 1.398 0.1839 -0.4387 -0.1972
20LIG O 155 0.524 0.185 1.518 -0.5509 -0.3151 -0.0379
20LIG N 156 0.538 0.077 1.323 0.2872 0.6847 0.9712
20LIG H1 157 0.531 -0.015 1.366 -0.6761 1.2087 1.9762
20LIG H2 158 0.518 0.296 1.234 -0.9074 0.9177 0.4713
20LIG N1 159 0.517 0.304 1.335 0.3866 -0.6256 0.6399
20LIG H3 160 0.493 0.388 1.386 1.4197 -0.9106 1.6008
21LIG H 161 0.218 0.810 1.699 0.9564 3.5462 -0.2425
21LIG C 162 0.250 0.915 1.871 0.0863 -0.8049 0.3168
21LIG O 163 0.258 0.931 1.993 -0.6311 0.2404 0.2647
21LIG N 164 0.195 0.815 1.798 0.3418 -0.3238 -0.1158
21LIG H1 165 0.166 0.731 1.847 -0.6527 -0.5046 -0.9941
21LIG H2 166 0.297 0.981 1.689 -1.1852 -0.7398 0.5465
21LIG N1 167 0.307 1.003 1.788 0.7098 -0.0461 0.2292
21LIG H3 168 0.363 1.080 1.822 -0.2578 0.8144 -0.1018
22LIG H 169 0.237 0.124 1.691 3.7441 2.6361 0.7185
22LIG C 170 0.202 0.209 1.870 0.2836 0.1578 0.4833
22LIG O 171 0.182 0.195 1.992 -0.1970 0.5120 0.0916
22LIG N 172 0.226 0.100 1.789 -0.7004 0.6270 -0.1797
22LIG H1 173 0.240 0.013 1.838 1.1553 0.6920 -0.5744
22LIG H2 174 0.206 0.321 1.699 -1.2309 1.1923 -0.2860
22LIG N1 175 0.197 0.324 1.800 0.5595 -0.3572 -0.0647
22LIG H3 176 0.176 0.411 1.847 -0.1598 0.1738 -1.3482
23LIG H 177 0.538 0.084 1.714 -1.1075 0.8334 -0.3677
23LIG C 178 0.531 0.198 1.883 0.6647 -0.2000 -1.0001
23LIG O 179 0.507 0.215 2.004 -0.3344 -0.1166 0.5996
23LIG N 180 0.530 0.079 1.815 -0.1278 0.1339 -0.3123
23LIG H1 181 0.546 -0.008 1.865 -3.3634 -1.5499 -2.0125
23LIG H2 182 0.510 0.277 1.699 1.8677 0.6033 -0.5865
23LIG N1 183 0.528 0.302 1.796 0.0262 0.0447 -0.0742
23LIG H3 184 0.500 0.393 1.830 -0.0273 -0.0974 0.2591
24LIG H 185 0.543 0.860 1.691 -1.0561 -2.4754 -0.9770
24LIG C 186 0.600 0.922 1.877 0.3415 0.6745 -0.7795
24LIG O 187 0.602 0.911 1.996 -0.1328 0.1468 -0.0540
24LIG N 188 0.563 0.825 1.784 -0.4729 0.1887 -0.0614
24LIG H1 189 0.545 0.728 1.810 0.6750 0.0824 0.3572
24LIG H2 190 0.617 1.051 1.707 1.5500 0.9721 0.0315
24LIG N1 191 0.622 1.038 1.808 -0.0432 -0.2725 -0.0170
24LIG H3 192 0.645 1.123 1.859 -0.8826 -0.3655 0.5197
25LIG H 193 0.350 0.456 1.697 -1.5702 0.4449 0.0762
25LIG C 194 0.377 0.568 1.524 -0.9326 -0.0044 0.4005
25LIG O 195 0.373 0.567 1.402 -0.1820 -0.0566 0.7167
25LIG N 196 0.356 0.460 1.596 -0.2446 0.2489 0.1423
25LIG H1 197 0.346 0.375 1.541 -0.7355 0.0793 0.4891
25LIG H2 198 0.383 0.660 1.700 -2.8563 -1.0440 0.2400
25LIG N1 199 0.385 0.675 1.600 0.2858 0.2492 0.4508
25LIG H3 200 0.379 0.770 1.566 1.0886 -0.4498 -1.7499
26LIG H 201 0.032 0.420 1.674 3.0051 -0.6431 0.0978
26LIG C 202 0.035 0.539 1.510 0.0522 -0.4589 0.5107
26LIG O 203 0.032 0.544 1.391 0.5310 -0.3574 -0.1416
26LIG N 204 0.013 0.426 1.574 -0.0616 0.2082 0.6712
26LIG H1 205 -0.002 0.339 1.524 -0.1054 1.0702 -0.8518
26LIG H2 206 0.069 0.636 1.687 -0.7907 0.7121 -0.4594
26LIG N1 207 0.061 0.648 1.587 -0.2477 -0.6898 -0.6740
26LIG H3 208 0.057 0.738 1.542 1.2582 -1.0893 -1.6747
27LIG H 209 0.375 0.468 1.214 -1.3730 -2.1933 0.5000
27LIG C 210 0.398 0.563 1.034 0.7634 0.4121 -0.4711
27LIG O 211 0.394 0.566 0.912 -0.3158 -0.0899 0.1474
27LIG N 212 0.368 0.458 1.113 -0.1240 0.2547 0.1217
27LIG H1 213 0.356 0.369 1.065 0.6640 0.2269 -0.0272
27LIG H2 214 0.428 0.659 1.210 2.6477 -2.2445 -0.1713
27LIG N1 215 0.417 0.677 1.111 -0.1576 -0.3080 0.4340
27LIG H3 216 0.457 0.758 1.064 -0.8287 0.5572 1.3361
28LIG H 217 0.036 0.482 1.219 -1.5322 -0.6695 0.0945
28LIG C 218 0.064 0.567 1.036 0.1797 0.8298 -0.1903
28LIG O 219 0.063 0.562 0.913 -0.8868 0.2563 -0.0790
28LIG N 220 0.017 0.474 1.120 -0.2262 0.2064 -0.2331
28LIG H1 221 -0.006 0.383 1.082 0.0196 0.3537 -0.7389
28LIG H2 222 0.099 0.651 1.219 -1.5888 2.6779 0.2598
28LIG N1 223 0.109 0.666 1.119 -0.2055 0.4821 0.0436
28LIG H3 224 0.147 0.751 1.079 2.1426 -0.0115 1.1402
29LIG H 225 0.436 1.175 1.696 -5.0865 -1.7498 -0.7396
29LIG C 226 0.419 1.278 1.516 0.4477 -0.1933 -0.7330
29LIG O 227 0.407 1.266 1.397 -0.4620 -0.3875 0.5694
29LIG N 228 0.449 1.178 1.595 0.2716 -0.3498 -0.1655
29LIG H1 229 0.467 1.093 1.544 -0.0921 -0.1744 -0.5840
29LIG H2 230 0.402 1.389 1.687 -2.0028 1.5363 0.3249
29LIG N1 231 0.390 1.387 1.587 0.8252 0.6525 -0.0368
29LIG H3 232 0.383 1.477 1.542 -1.2200 0.0613 -0.9902
30LIG H 233 0.134 1.206 1.693 0.3306 -0.5733 0.1968
30LIG C 234 0.073 1.281 1.518 0.5160 -0.0323 0.3235
30LIG O 235 0.062 1.280 1.393 0.2575 -0.0200 -0.8123
30LIG N 236 0.121 1.177 1.597 -0.0249 -0.2661 0.1529
30LIG H1 237 0.175 1.104 1.552 1.0043 -1.3257 3.0359
30LIG H2 238 0.033 1.369 1.699 -1.9717 2.0271 0.0771
30LIG N1 239 0.030 1.380 1.598 0.4601 0.2929 -0.2308
30LIG H3 240 0.020 1.469 1.550 0.2854 0.4581 0.1054
31LIG H 241 0.419 1.156 1.186 -0.8106 0.6583 -0.8421
31LIG C 242 0.408 1.259 1.016 -0.4091 -0.5418 0.2119
31LIG O 243 0.406 1.264 0.894 0.0228 0.2387 0.0476
31LIG N 244 0.439 1.152 1.087 -0.3286 -0.0738 -0.7218
31LIG H1 245 0.461 1.066 1.039 -1.2393 -1.3679 1.1581
31LIG H2 246 0.370 1.355 1.192 0.1972 -0.3482 -0.1237
31LIG N1 247 0.376 1.368 1.092 0.7674 -0.2750 -0.0787
31LIG H3 248 0.346 1.454 1.047 -0.2467 -1.4928 -1.7958
32LIG H 249 0.077 1.193 1.210 -4.3021 0.3156 -0.5290
32LIG C 250 0.068 1.284 1.032 0.1422 0.4709 0.1491
32LIG O 251 0.062 1.285 0.909 0.3822 -0.4821 -0.0641
32LIG N 252 0.091 1.172 1.112 0.0720 0.1313 0.0283
32LIG H1 253 0.121 1.082 1.076 1.6478 0.2311 1.0451
32LIG H2 254 0.073 1.393 1.211 0.9618 0.8880 0.2951
32LIG N1 255 0.057 1.402 1.111 -0.4559 -0.2580 0.3956
32LIG H3 256 0.062 1.491 1.062 4.6054 -0.0525 0.9600
33LIG H 257 0.250 2.265 0.255 0.4639 -1.0802 -0.4722
33LIG C 258 0.254 2.386 0.420 0.1341 -0.1006 -0.0750
33LIG O 259 0.267 2.393 0.543 -0.0519 0.0582 0.0868
33LIG N 260 0.243 2.268 0.356 0.4880 -0.4843 -0.4872
33LIG H1 261 0.235 2.189 0.419 -1.3942 -0.0280 -0.0875
33LIG H2 262 0.264 2.477 0.236 -0.4375 -1.9113 0.3741
33LIG N1 263 0.278 2.491 0.335 0.0067 -0.2938 0.0885
33LIG H3 264 0.307 2.578 0.379 -0.6038 -0.0806 0.0774
34LIG H 265 0.217 1.555 0.239 0.3363 3.1326 0.5514
34LIG C 266 0.208 1.654 0.420 -0.8114 0.9661 -0.0503
34LIG O 267 0.209 1.644 0.541 -0.0699 -0.3456 -0.1588
34LIG N 268 0.220 1.544 0.339 0.0833 -0.1993 0.2522
34LIG H1 269 0.244 1.455 0.381 1.5991 -0.1926 -0.5946
34LIG H2 270 0.164 1.742 0.244 1.7073 -2.1888 0.2619
34LIG N1 271 0.180 1.761 0.342 -0.1599 -0.3478 0.2561
34LIG H3 272 0.155 1.845 0.393 0.8048 0.1932 -0.1372
35LIG H 273 0.581 2.285 0.243 -1.8234 1.1584 -0.2272
35LIG C 274 0.585 2.384 0.424 -0.1020 0.2785 0.0424
35LIG O 275 0.587 2.389 0.539 -0.4966 -0.1084 0.0018
35LIG N 276 0.588 2.274 0.344 0.7939 -0.4573 -0.5565
35LIG H1 277 0.578 2.179 0.378 -2.1020 -0.0690 -0.2063
35LIG H2 278 0.600 2.468 0.241 -1.1523 0.2301 -0.1448
35LIG N1 279 0.585 2.488 0.339 0.0540 0.4774 0.0039
35LIG H3 280 0.583 2.583 0.375 0.1661 1.3123 -2.1234
36LIG H 281 0.530 1.539 0.253 -3.1165 -1.4279 1.1055
36LIG C 282 0.527 1.642 0.429 0.1839 -0.4387 -0.1972
36LIG O 283 0.524 1.643 0.549 -0.5509 -0.3151 -0.0379
36LIG N 284 0.538 1.535 0.354 0.2872 0.6847 0.9712
36LIG H1 285 0.531 1.443 0.397 -0.6761 1.2087 1.9762
36LIG H2 286 0.518 1.754 0.265 -0.9074 0.9177 0.4713
36LIG N1 287 0.517 1.762 0.366 0.3866 -0.6256 0.6399
36LIG H3 288 0.493 1.846 0.417 1.4197 -0.9106 1.6008
37LIG H 289 0.218 2.268 0.730 0.9564 3.5462 -0.2425
37LIG C 290 0.250 2.373 0.902 0.0863 -0.8049 0.3168
37LIG O 291 0.258 2.389 1.024 -0.6311 0.2404 0.2647
37LIG N 292 0.195 2.273 0.829 0.3418 -0.3238 -0.1158
37LIG H1 293 0.166 2.189 0.878 -0.6527 -0.5046 -0.9941
37LIG H2 294 0.297 2.439 0.720 -1.1852 -0.7398 0.5465
37LIG N1 295 0.307 2.461 0.819 0.7098 -0.0461 0.2292
37LIG H3 296 0.363 2.538 0.853 -0.2578 0.8144 -0.1018
38LIG H 297 0.237 1.582 0.722 3.7441 2.6361 0.7185
38LIG C 298 0.202 1.667 0.901 0.2836 0.1578 0.4833
38LIG O 299 0.182 1.653 1.023 -0.1970 0.5120 0.0916
38LIG N 300 0.226 1.558 0.820 -0.7004 0.6270 -0.1797
38LIG H1 301 0.240 1.471 0.869 1.1553 0.6920 -0.5744
38LIG H2 302 0.206 1.779 0.730 -1.2309 1.1923 -0.2860
38LIG N1 303 0.197 1.782 0.831 0.5595 -0.3572 -0.0647
38LIG H3 304 0.176 1.869 0.878 -0.1598 0.1738 -1.3482
39LIG H 305 0.538 1.542 0.745 -1.1075 0.8334 -0.3677
39LIG C 306 0.531 1.656 0.914 0.6647 -0.2000 -1.0001
39LIG O 307 0.507 1.673 1.035 -0.3344 -0.1166 0.5996
39LIG N 308 0.530 1.537 0.846 -0.1278 0.1339 -0.3123
39LIG H1 309 0.546 1.450 0.896 -3.3634 -1.5499 -2.0125
39LIG H2 310 0.510 1.735 0.730 1.8677 0.6033 -0.5865
39LIG N1 311 0.528 1.760 0.827 0.0262 0.0447 -0.0742
39LIG H3 312 0.500 1.851 0.861 -0.0273 -0.0974 0.2591
40LIG H 313 0.543 2.318 0.722 -1.0561 -2.4754 -0.9770
40LIG C 314 0.600 2.380 0.908 0.3415 0.6745 -0.7795
40LIG O 315 0.602 2.369 1.027 -0.1328 0.1468 -0.0540
40LIG N 316 0.563 2.283 0.815 -0.4729 0.1887 -0.0614
40LIG H1 317 0.545 2.186 0.841 0.6750 0.0824 0.3572
40LIG H2 318 0.617 2.509 0.738 1.5500 0.9721 0.0315
40LIG N1 319 0.622 2.496 0.839 -0.0432 -0.2725 -0.0170
40LIG H3 320 0.645 2.581 0.890 -0.8826 -0.3655 0.5197
41LIG H 321 0.350 1.914 0.728 -1.5702 0.4449 0.0762
41LIG C 322 0.377 2.026 0.555 -0.9326 -0.0044 0.4005
41LIG O 323 0.373 2.025 0.433 -0.1820 -0.0566 0.7167
41LIG N 324 0.356 1.918 0.627 -0.2446 0.2489 0.1423
41LIG H1 325 0.346 1.833 0.572 -0.7355 0.0793 0.4891
41LIG H2 326 0.383 2.118 0.731 -2.8563 -1.0440 0.2400
41LIG N1 327 0.385 2.133 0.631 0.2858 0.2492 0.4508
41LIG H3 328 0.379 2.228 0.597 1.0886 -0.4498 -1.7499
42LIG H 329 0.032 1.878 0.705 3.0051 -0.6431 0.0978
42LIG C 330 0.035 1.997 0.541 0.0522 -0.4589 0.5107
42LIG O 331 0.032 2.002 0.422 0.5310 -0.3574 -0.1416
42LIG N 332 0.013 1.884 0.605 -0.0616 0.2082 0.6712
42LIG H1 333 -0.002 1.797 0.555 -0.1054 1.0702 -0.8518
42LIG H2 334 0.069 2.094 0.718 -0.7907 0.7121 -0.4594
42LIG N1 335 0.061 2.106 0.618 -0.2477 -0.6898 -0.6740
42LIG H3 336 0.057 2.196 0.573 1.2582 -1.0893 -1.6747
43LIG H 337 0.375 1.926 0.245 -1.3730 -2.1933 0.5000
43LIG C 338 0.398 2.021 0.065 0.7634 0.4121 -0.4711
43LIG O 339 0.394 2.024 -0.057 -0.3158 -0.0899 0.1474
43LIG N 340 0.368 1.916 0.144 -0.1240 0.2547 0.1217
43LIG H1 341 0.356 1.827 0.096 0.6640 0.2269 -0.0272
43LIG H2 342 0.428 2.117 0.241 2.6477 -2.2445 -0.1713
43LIG N1 343 0.417 2.135 0.142 -0.1576 -0.3080 0.4340
43LIG H3 344 0.457 2.216 0.095 -0.8287 0.5572 1.3361
44LIG H 345 0.036 1.940 0.250 -1.5322 -0.6695 0.0945
44LIG C 346 0.064 2.025 0.067 0.1797 0.8298 -0.1903
44LIG O 347 0.063 2.020 -0.056 -0.8868 0.2563 -0.0790
44LIG N 348 0.017 1.932 0.151 -0.2262 0.2064 -0.2331
44LIG H1 349 -0.006 1.841 0.113 0.0196 0.3537 -0.7389
44LIG H2 350 0.099 2.109 0.250 -1.5888 2.6779 0.2598
44LIG N1 351 0.109 2.124 0.150 -0.2055 0.4821 0.0436
44LIG H3 352 0.147 2.209 0.110 2.1426 -0.0115 1.1402
45LIG H 353 0.436 2.633 0.727 -5.0865 -1.7498 -0.7396
45LIG C 354 0.419 2.736 0.547 0.4477 -0.1933 -0.7330
45LIG O 355 0.407 2.724 0.428 -0.4620 -0.3875 0.5694
45LIG N 356 0.449 2.636 0.626 0.2716 -0.3498 -0.1655
45LIG H1 357 0.467 2.551 0.575 -0.0921 -0.1744 -0.5840
45LIG H2 358 0.402 2.847 0.718 -2.0028 1.5363 0.3249
45LIG N1 359 0.390 2.845 0.618 0.8252 0.6525 -0.0368
45LIG H3 360 0.383 2.935 0.573 -1.2200 0.0613 -0.9902
46LIG H 361 0.134 2.664 0.724 0.3306 -0.5733 0.1968
46LIG C 362 0.073 2.739 0.549 0.5160 -0.0323 0.3235
46LIG O 363 0.062 2.738 0.424 0.2575 -0.0200 -0.8123
46LIG N 364 0.121 2.635 0.628 -0.0249 -0.2661 0.1529
46LIG H1 365 0.175 2.562 0.583 1.0043 -1.3257 3.0359
46LIG H2 366 0.033 2.827 0.730 -1.9717 2.0271 0.0771
46LIG N1 367 0.030 2.838 0.629 0.4601 0.2929 -0.2308
46LIG H3 368 0.020 2.927 0.581 0.2854 0.4581 0.1054
47LIG H 369 0.419 2.614 0.217 -0.8106 0.6583 -0.8421
47LIG C 370 0.408 2.717 0.047 -0.4091 -0.5418 0.2119
47LIG O 371 0.406 2.722 -0.075 0.0228 0.2387 0.0476
47LIG N 372 0.439 2.610 0.118 -0.3286 -0.0738 -0.7218
47LIG H1 373 0.461 2.524 0.070 -1.2393 -1.3679 1.1581
47LIG H2 374 0.370 2.813 0.223 0.1972 -0.3482 -0.1237
47LIG N1 375 0.376 2.826 0.123 0.7674 -0.2750 -0.0787
47LIG H3 376 0.346 2.912 0.078 -0.2467 -1.4928 -1.7958
48LIG H 377 0.077 2.651 0.241 -4.3021 0.3156 -0.5290
48LIG C 378 0.068 2.742 0.063 0.1422 0.4709 0.1491
48LIG O 379 0.062 2.743 -0.060 0.3822 -0.4821 -0.0641
48LIG N 380 0.091 2.630 0.143 0.0720 0.1313 0.0283
48LIG H1 381 0.121 2.540 0.107 1.6478 0.2311 1.0451
48LIG H2 382 0.073 2.851 0.242 0.9618 0.8880 0.2951
48LIG N1 383 0.057 2.860 0.142 -0.4559 -0.2580 0.3956
48LIG H3 384 0.062 2.949 0.093 4.6054 -0.0525 0.9600
49LIG H 385 0.250 2.265 1.224 0.4639 -1.0802 -0.4722
49LIG C 386 0.254 2.386 1.389 0.1341 -0.1006 -0.0750
49LIG O 387 0.267 2.393 1.512 -0.0519 0.0582 0.0868
49LIG N 388 0.243 2.268 1.325 0.4880 -0.4843 -0.4872
49LIG H1 389 0.235 2.189 1.388 -1.3942 -0.0280 -0.0875
49LIG H2 390 0.264 2.477 1.205 -0.4375 -1.9113 0.3741
49LIG N1 391 0.278 2.491 1.304 0.0067 -0.2938 0.0885
49LIG H3 392 0.307 2.578 1.348 -0.6038 -0.0806 0.0774
50LIG H 393 0.217 1.555 1.208 0.3363 3.1326 0.5514
50LIG C 394 0.208 1.654 1.389 -0.8114 0.9661 -0.0503
50LIG O 395 0.209 1.644 1.510 -0.0699 -0.3456 -0.1588
50LIG N 396 0.220 1.544 1.308 0.0833 -0.1993 0.2522
50LIG H1 397 0.244 1.455 1.350 1.5991 -0.1926 -0.5946
50LIG H2 398 0.164 1.742 1.213 1.7073 -2.1888 0.2619
50LIG N1 399 0.180 1.761 1.311 -0.1599 -0.3478 0.2561
50LIG H3 400 0.155 1.845 1.362 0.8048 0.1932 -0.1372
51LIG H 401 0.581 2.285 1.212 -1.8234 1.1584 -0.2272
51LIG C 402 0.585 2.384 1.393 -0.1020 0.2785 0.0424
51LIG O 403 0.587 2.389 1.508 -0.4966 -0.1084 0.0018
51LIG N 404 0.588 2.274 1.313 0.7939 -0.4573 -0.5565
51LIG H1 405 0.578 2.179 1.347 -2.1020 -0.0690 -0.2063
51LIG H2 406 0.600 2.468 1.210 -1.1523 0.2301 -0.1448
51LIG N1 407 0.585 2.488 1.308 0.0540 0.4774 0.0039
51LIG H3 408 0.583 2.583 1.344 0.1661 1.3123 -2.1234
52LIG H 409 0.530 1.539 1.222 -3.1165 -1.4279 1.1055
52LIG C 410 0.527 1.642 1.398 0.1839 -0.4387 -0.1972
52LIG O 411 0.524 1.643 1.518 -0.5509 -0.3151 -0.0379
52LIG N 412 0.538 1.535 1.323 0.2872 0.6847 0.9712
52LIG H1 413 0.531 1.443 1.366 -0.6761 1.2087 1.9762
52LIG H2 414 0.518 1.754 1.234 -0.9074 0.9177 0.4713
52LIG N1 415 0.517 1.762 1.335 0.3866 -0.6256 0.6399
52LIG H3 416 0.493 1.846 1.386 1.4197 -0.9106 1.6008
53LIG H 417 0.218 2.268 1.699 0.9564 3.5462 -0.2425
53LIG C 418 0.250 2.373 1.871 0.0863 -0.8049 0.3168
53LIG O 419 0.258 2.389 1.993 -0.6311 0.2404 0.2647
53LIG N 420 0.195 2.273 1.798 0.3418 -0.3238 -0.1158
53LIG H1 421 0.166 2.189 1.847 -0.6527 -0.5046 -0.9941
53LIG H2 422 0.297 2.439 1.689 -1.1852 -0.7398 0.5465
53LIG N1 423 0.307 2.461 1.788 0.7098 -0.0461 0.2292
53LIG H3 424 0.363 2.538 1.822 -0.2578 0.8144 -0.1018
54LIG H 425 0.237 1.582 1.691 3.7441 2.6361 0.7185
54LIG C 426 0.202 1.667 1.870 0.2836 0.1578 0.4833
54LIG O 427 0.182 1.653 1.992 -0.1970 0.5120 0.0916
54LIG N 428 0.226 1.558 1.789 -0.7004 0.6270 -0.1797
54LIG H1 429 0.240 1.471 1.838 1.1553 0.6920 -0.5744
54LIG H2 430 0.206 1.779 1.699 -1.2309 1.1923 -0.2860
54LIG N1 431 0.197 1.782 1.800 0.5595 -0.3572 -0.0647
54LIG H3 432 0.176 1.869 1.847 -0.1598 0.1738 -1.3482
55LIG H 433 0.538 1.542 1.714 -1.1075 0.8334 -0.3677
55LIG C 434 0.531 1.656 1.883 0.6647 -0.2000 -1.0001
55LIG O 435 0.507 1.673 2.004 -0.3344 -0.1166 0.5996
55LIG N 436 0.530 1.537 1.815 -0.1278 0.1339 -0.3123
55LIG H1 437 0.546 1.450 1.865 -3.3634 -1.5499 -2.0125
55LIG H2 438 0.510 1.735 1.699 1.8677 0.6033 -0.5865
55LIG N1 439 0.528 1.760 1.796 0.0262 0.0447 -0.0742
55LIG H3 440 0.500 1.851 1.830 -0.0273 -0.0974 0.2591
56LIG H 441 0.543 2.318 1.691 -1.0561 -2.4754 -0.9770
56LIG C 442 0.600 2.380 1.877 0.3415 0.6745 -0.7795
56LIG O 443 0.602 2.369 1.996 -0.1328 0.1468 -0.0540
56LIG N 444 0.563 2.283 1.784 -0.4729 0.1887 -0.0614
56LIG H1 445 0.545 2.186 1.810 0.6750 0.0824 0.3572
56LIG H2 446 0.617 2.509 1.707 1.5500 0.9721 0.0315
56LIG N1 447 0.622 2.496 1.808 -0.0432 -0.2725 -0.0170
56LIG H3 448 0.645 2.581 1.859 -0.8826 -0.3655 0.5197
57LIG H 449 0.350 1.914 1.697 -1.5702 0.4449 0.0762
57LIG C 450 0.377 2.026 1.524 -0.9326 -0.0044 0.4005
57LIG O 451 0.373 2.025 1.402 -0.1820 -0.0566 0.7167
57LIG N 452 0.356 1.918 1.596 -0.2446 0.2489 0.1423
57LIG H1 453 0.346 1.833 1.541 -0.7355 0.0793 0.4891
57LIG H2 454 0.383 2.118 1.700 -2.8563 -1.0440 0.2400
57LIG N1 455 0.385 2.133 1.600 0.2858 0.2492 0.4508
57LIG H3 456 0.379 2.228 1.566 1.0886 -0.4498 -1.7499
58LIG H 457 0.032 1.878 1.674 3.0051 -0.6431 0.0978
58LIG C 458 0.035 1.997 1.510 0.0522 -0.4589 0.5107
58LIG O 459 0.032 2.002 1.391 0.5310 -0.3574 -0.1416
58LIG N 460 0.013 1.884 1.574 -0.0616 0.2082 0.6712
58LIG H1 461 -0.002 1.797 1.524 -0.1054 1.0702 -0.8518
58LIG H2 462 0.069 2.094 1.687 -0.7907 0.7121 -0.4594
58LIG N1 463 0.061 2.106 1.587 -0.2477 -0.6898 -0.6740
58LIG H3 464 0.057 2.196 1.542 1.2582 -1.0893 -1.6747
59LIG H 465 0.375 1.926 1.214 -1.3730 -2.1933 0.5000
59LIG C 466 0.398 2.021 1.034 0.7634 0.4121 -0.4711
59LIG O 467 0.394 2.024 0.912 -0.3158 -0.0899 0.1474
59LIG N 468 0.368 1.916 1.113 -0.1240 0.2547 0.1217
59LIG H1 469 0.356 1.827 1.065 0.6640 0.2269 -0.0272
59LIG H2 470 0.428 2.117 1.210 2.6477 -2.2445 -0.1713
59LIG N1 471 0.417 2.135 1.111 -0.1576 -0.3080 0.4340
59LIG H3 472 0.457 2.216 1.064 -0.8287 0.5572 1.3361
60LIG H 473 0.036 1.940 1.219 -1.5322 -0.6695 0.0945
60LIG C 474 0.064 2.025 1.036 0.1797 0.8298 -0.1903
60LIG O 475 0.063 2.020 0.913 -0.8868 0.2563 -0.0790
60LIG N 476 0.017 1.932 1.120 -0.2262 0.2064 -0.2331
60LIG H1 477 -0.006 1.841 1.082 0.0196 0.3537 -0.7389
60LIG H2 478 0.099 2.109 1.219 -1.5888 2.6779 0.2598
60LIG N1 479 0.109 2.124 1.119 -0.2055 0.4821 0.0436
60LIG H3 480 0.147 2.209 1.079 2.1426 -0.0115 1.1402
61LIG H 481 0.436 2.633 1.696 -5.0865 -1.7498 -0.7396
61LIG C 482 0.419 2.736 1.516 0.4477 -0.1933 -0.7330
61LIG O 483 0.407 2.724 1.397 -0.4620 -0.3875 0.5694
61LIG N 484 0.449 2.636 1.595 0.2716 -0.3498 -0.1655
61LIG H1 485 0.467 2.551 1.544 -0.0921 -0.1744 -0.5840
61LIG H2 486 0.402 2.847 1.687 -2.0028 1.5363 0.3249
61LIG N1 487 0.390 2.845 1.587 0.8252 0.6525 -0.0368
61LIG H3 488 0.383 2.935 1.542 -1.2200 0.0613 -0.9902
62LIG H 489 0.134 2.664 1.693 0.3306 -0.5733 0.1968
62LIG C 490 0.073 2.739 1.518 0.5160 -0.0323 0.3235
62LIG O 491 0.062 2.738 1.393 0.2575 -0.0200 -0.8123
62LIG N 492 0.121 2.635 1.597 -0.0249 -0.2661 0.1529
62LIG H1 493 0.175 2.562 1.552 1.0043 -1.3257 3.0359
62LIG H2 494 0.033 2.827 1.699 -1.9717 2.0271 0.0771
62LIG N1 495 0.030 2.838 1.598 0.4601 0.2929 -0.2308
62LIG H3 496 0.020 2.927 1.550 0.2854 0.4581 0.1054
63LIG H 497 0.419 2.614 1.186 -0.8106 0.6583 -0.8421
63LIG C 498 0.408 2.717 1.016 -0.4091 -0.5418 0.2119
63LIG O 499 0.406 2.722 0.894 0.0228 0.2387 0.0476
63LIG N 500 0.439 2.610 1.087 -0.3286 -0.0738 -0.7218
63LIG H1 501 0.461 2.524 1.039 -1.2393 -1.3679 1.1581
63LIG H2 502 0.370 2.813 1.192 0.1972 -0.3482 -0.1237
63LIG N1 503 0.376 2.826 1.092 0.7674 -0.2750 -0.0787
63LIG H3 504 0.346 2.912 1.047 -0.2467 -1.4928 -1.7958
64LIG H 505 0.077 2.651 1.210 -4.3021 0.3156 -0.5290
64LIG C 506 0.068 2.742 1.032 0.1422 0.4709 0.1491
64LIG O 507 0.062 2.743 0.909 0.3822 -0.4821 -0.0641
64LIG N 508 0.091 2.630 1.112 0.0720 0.1313 0.0283
64LIG H1 509 0.121 2.540 1.076 1.6478 0.2311 1.0451
64LIG H2 510 0.073 2.851 1.211 0.9618 0.8880 0.2951
64LIG N1 511 0.057 2.860 1.111 -0.4559 -0.2580 0.3956
64LIG H3 512 0.062 2.949 1.062 4.6054 -0.0525 0.9600
65LIG H 513 0.926 0.807 0.255 0.4639 -1.0802 -0.4722
65LIG C 514 0.930 0.928 0.420 0.1341 -0.1006 -0.0750
65LIG O 515 0.943 0.935 0.543 -0.0519 0.0582 0.0868
65LIG N 516 0.919 0.810 0.356 0.4880 -0.4843 -0.4872
65LIG H1 517 0.911 0.731 0.419 -1.3942 -0.0280 -0.0875
65LIG H2 518 0.940 1.019 0.236 -0.4375 -1.9113 0.3741
65LIG N1 519 0.954 1.033 0.335 0.0067 -0.2938 0.0885
65LIG H3 520 0.983 1.120 0.379 -0.6038 -0.0806 0.0774
66LIG H 521 0.893 0.097 0.239 0.3363 3.1326 0.5514
66LIG C 522 0.884 0.196 0.420 -0.8114 0.9661 -0.0503
66LIG O 523 0.885 0.186 0.541 -0.0699 -0.3456 -0.1588
66LIG N 524 0.896 0.086 0.339 0.0833 -0.1993 0.2522
66LIG H1 525 0.920 -0.003 0.381 1.5991 -0.1926 -0.5946
66LIG H2 526 0.840 0.284 0.244 1.7073 -2.1888 0.2619
66LIG N1 527 0.856 0.303 0.342 -0.1599 -0.3478 0.2561
66LIG H3 528 0.831 0.387 0.393 0.8048 0.1932 -0.1372
67LIG H 529 1.257 0.827 0.243 -1.8234 1.1584 -0.2272
67LIG C 530 1.261 0.926 0.424 -0.1020 0.2785 0.0424
67LIG O 531 1.263 0.931 0.539 -0.4966 -0.1084 0.0018
67LIG N 532 1.264 0.816 0.344 0.7939 -0.4573 -0.5565
67LIG H1 533 1.254 0.721 0.378 -2.1020 -0.0690 -0.2063
67LIG H2 534 1.276 1.010 0.241 -1.1523 0.2301 -0.1448
67LIG N1 535 1.261 1.030 0.339 0.0540 0.4774 0.0039
67LIG H3 536 1.259 1.125 0.375 0.1661 1.3123 -2.1234
68LIG H 537 1.206 0.081 0.253 -3.1165 -1.4279 1.1055
68LIG C 538 1.203 0.184 0.429 0.1839 -0.4387 -0.1972
68LIG O 539 1.200 0.185 0.549 -0.5509 -0.3151 -0.0379
68LIG N 540 1.214 0.077 0.354 0.2872 0.6847 0.9712
68LIG H1 541 1.207 -0.015 0.397 -0.6761 1.2087 1.9762
68LIG H2 542 1.194 0.296 0.265 -0.9074 0.9177 0.4713
68LIG N1 543 1.193 0.304 0.366 0.3866 -0.6256 0.6399
68LIG H3 544 1.169 0.388 0.417 1.4197 -0.9106 1.6008
69LIG H 545 0.894 0.810 0.730 0.9564 3.5462 -0.2425
69LIG C 546 0.926 0.915 0.902 0.0863 -0.8049 0.3168
69LIG O 547 0.934 0.931 1.024 -0.6311 0.2404 0.2647
69LIG N 548 0.871 0.815 0.829 0.3418 -0.3238 -0.1158
69LIG H1 549 0.842 0.731 0.878 -0.6527 -0.5046 -0.9941
69LIG H2 550 0.973 0.981 0.720 -1.1852 -0.7398 0.5465
69LIG N1 551 0.983 1.003 0.819 0.7098 -0.0461 0.2292
69LIG H3 552 1.039 1.080 0.853 -0.2578 0.8144 -0.1018
70LIG H 553 0.913 0.124 0.722 3.7441 2.6361 0.7185
70LIG C 554 0.878 0.209 0.901 0.2836 0.1578 0.4833
70LIG O 555 0.858 0.195 1.023 -0.1970 0.5120 0.0916
70LIG N 556 0.902 0.100 0.820 -0.7004 0.6270 -0.1797
70LIG H1 557 0.916 0.013 0.869 1.1553 0.6920 -0.5744
70LIG H2 558 0.882 0.321 0.730 -1.2309 1.1923 -0.2860
70LIG N1 559 0.873 0.324 0.831 0.5595 -0.3572 -0.0647
70LIG H3 560 0.852 0.411 0.878 -0.1598 0.1738 -1.3482
71LIG H 561 1.214 0.084 0.745 -1.1075 0.8334 -0.3677
71LIG C 562 1.207 0.198 0.914 0.6647 -0.2000 -1.0001
71LIG O 563 1.183 0.215 1.035 -0.3344 -0.1166 0.5996
71LIG N 564 1.206 0.079 0.846 -0.1278 0.1339 -0.3123
71LIG H1 565 1.222 -0.008 0.896 -3.3634 -1.5499 -2.0125
71LIG H2 566 1.186 0.277 0.730 1.8677 0.6033 -0.5865
71LIG N1 567 1.204 0.302 0.827 0.0262 0.0447 -0.0742
71LIG H3 568 1.176 0.393 0.861 -0.0273 -0.0974 0.2591
72LIG H 569 1.219 0.860 0.722 -1.0561 -2.4754 -0.9770
72LIG C 570 1.276 0.922 0.908 0.3415 0.6745 -0.7795
72LIG O 571 1.278 0.911 1.027 -0.1328 0.1468 -0.0540
72LIG N 572 1.239 0.825 0.815 -0.4729 0.1887 -0.0614
72LIG H1 573 1.221 0.728 0.841 0.6750 0.0824 0.3572
72LIG H2 574 1.293 1.051 0.738 1.5500 0.9721 0.0315
72LIG N1 575 1.298 1.038 0.839 -0.0432 -0.2725 -0.0170
72LIG H3 576 1.321 1.123 0.890 -0.8826 -0.3655 0.5197
73LIG H 577 1.026 0.456 0.728 -1.5702 0.4449 0.0762
73LIG C 578 1.053 0.568 0.555 -0.9326 -0.0044 0.4005
73LIG O 579 1.049 0.567 0.433 -0.1820 -0.0566 0.7167
73LIG N 580 1.032 0.460 0.627 -0.2446 0.2489 0.1423
73LIG H1 581 1.022 0.375 0.572 -0.7355 0.0793 0.4891
73LIG H2 582 1.059 0.660 0.731 -2.8563 -1.0440 0.2400
73LIG N1 583 1.061 0.675 0.631 0.2858 0.2492 0.4508
73LIG H3 584 1.055 0.770 0.597 1.0886 -0.4498 -1.7499
74LIG H 585 0.708 0.420 0.705 3.0051 -0.6431 0.0978
74LIG C 586 0.711 0.539 0.541 0.0522 -0.4589 0.5107
74LIG O 587 0.708 0.544 0.422 0.5310 -0.3574 -0.1416
74LIG N 588 0.689 0.426 0.605 -0.0616 0.2082 0.6712
74LIG H1 589 0.674 0.339 0.555 -0.1054 1.0702 -0.8518
74LIG H2 590 0.745 0.636 0.718 -0.7907 0.7121 -0.4594
74LIG N1 591 0.737 0.648 0.618 -0.2477 -0.6898 -0.6740
74LIG H3 592 0.733 0.738 0.573 1.2582 -1.0893 -1.6747
75LIG H 593 1.051 0.468 0.245 -1.3730 -2.1933 0.5000
75LIG C 594 1.074 0.563 0.065 0.7634 0.4121 -0.4711
75LIG O 595 1.070 0.566 -0.057 -0.3158 -0.0899 0.1474
75LIG N 596 1.044 0.458 0.144 -0.1240 0.2547 0.1217
75LIG H1 597 1.032 0.369 0.096 0.6640 0.2269 -0.0272
75LIG H2 598 1.104 0.659 0.241 2.6477 -2.2445 -0.1713
75LIG N1 599 1.093 0.677 0.142 -0.1576 -0.3080 0.4340
75LIG H3 600 1.133 0.758 0.095 -0.8287 0.5572 1.3361
76LIG H 601 0.712 0.482 0.250 -1.5322 -0.6695 0.0945
76LIG C 602 0.740 0.567 0.067 0.1797 0.8298 -0.1903
76LIG O 603 0.739 0.562 -0.056 -0.8868 0.2563 -0.0790
76LIG N 604 0.693 0.474 0.151 -0.2262 0.2064 -0.2331
76LIG H1 605 0.670 0.383 0.113 0.0196 0.3537 -0.7389
76LIG H2 606 0.775 0.651 0.250 -1.5888 2.6779 0.2598
76LIG N1 607 0.785 0.666 0.150 -0.2055 0.4821 0.0436
76LIG H3 608 0.823 0.751 0.110 2.1426 -0.0115 1.1402
77LIG H 609 1.112 1.175 0.727 -5.0865 -1.7498 -0.7396
77LIG C 610 1.095 1.278 0.547 0.4477 -0.1933 -0.7330
77LIG O 611 1.083 1.266 0.428 -0.4620 -0.3875 0.5694
77LIG N 612 1.125 1.178 0.626 0.2716 -0.3498 -0.1655
77LIG H1 613 1.143 1.093 0.575 -0.0921 -0.1744 -0.5840
77LIG H2 614 1.078 1.389 0.718 -2.0028 1.5363 0.3249
77LIG N1 615 1.066 1.387 0.618 0.8252 0.6525 -0.0368
77LIG H3 616 1.059 1.477 0.573 -1.2200 0.0613 -0.9902
78LIG H 617 0.810 1.206 0.724 0.3306 -0.5733 0.1968
78LIG C 618 0.749 1.281 0.549 0.5160 -0.0323 0.3235
78LIG O 619 0.738 1.280 0.424 0.2575 -0.0200 -0.8123
78LIG N 620 0.797 1.177 0.628 -0.0249 -0.2661 0.1529
78LIG H1 621 0.851 1.104 0.583 1.0043 -1.3257 3.0359
78LIG H2 622 0.709 1.369 0.730 -1.9717 2.0271 0.0771
78LIG N1 623 0.706 1.380 0.629 0.4601 0.2929 -0.2308
78LIG H3 624 0.696 1.469 0.581 0.2854 0.4581 0.1054
79LIG H 625 1.095 1.156 0.217 -0.8106 0.6583 -0.8421
79LIG C 626 1.084 1.259 0.047 -0.4091 -0.5418 0.2119
79LIG O 627 1.082 1.264 -0.075 0.0228 0.2387 0.0476
79LIG N 628 1.115 1.152 0.118 -0.3286 -0.0738 -0.7218
79LIG H1 629 1.137 1.066 0.070 -1.2393 -1.3679 1.1581
79LIG H2 630 1.046 1.355 0.223 0.1972 -0.3482 -0.1237
79LIG N1 631 1.052 1.368 0.123 0.7674 -0.2750 -0.0787
79LIG H3 632 1.022 1.454 0.078 -0.2467 -1.4928 -1.7958
80LIG H 633 0.753 1.193 0.241 -4.3021 0.3156 -0.5290
80LIG C 634 0.744 1.284 0.063 0.1422 0.4709 0.1491
80LIG O 635 0.738 1.285 -0.060 0.3822 -0.4821 -0.0641
80LIG N 636 0.767 1.172 0.143 0.0720 0.1313 0.0283
80LIG H1 637 0.797 1.082 0.107 1.6478 0.2311 1.0451
80LIG H2 638 0.749 1.393 0.242 0.9618 0.8880 0.2951
80LIG N1 639 0.733 1.402 0.142 -0.4559 -0.2580 0.3956
80LIG H3 640 0.738 1.491 0.093 4.6054 -0.0525 0.9600
81LIG H 641 0.926 0.807 1.224 0.4639 -1.0802 -0.4722
81LIG C 642 0.930 0.928 1.389 0.1341 -0.1006 -0.0750
81LIG O 643 0.943 0.935 1.512 -0.0519 0.0582 0.0868
81LIG N 644 0.919 0.810 1.325 0.4880 -0.4843 -0.4872
81LIG H1 645 0.911 0.731 1.388 -1.3942 -0.0280 -0.0875
81LIG H2 646 0.940 1.019 1.205 -0.4375 -1.9113 0.3741
81LIG N1 647 0.954 1.033 1.304 0.0067 -0.2938 0.0885
81LIG H3 648 0.983 1.120 1.348 -0.6038 -0.0806 0.0774
82LIG H 649 0.893 0.097 1.208 0.3363 3.1326 0.5514
82LIG C 650 0.884 0.196 1.389 -0.8114 0.9661 -0.0503
82LIG O 651 0.885 0.186 1.510 -0.0699 -0.3456 -0.1588
82LIG N 652 0.896 0.086 1.308 0.0833 -0.1993 0.2522
82LIG H1 653 0.920 -0.003 1.350 1.5991 -0.1926 -0.5946
82LIG H2 654 0.840 0.284 1.213 1.7073 -2.1888 0.2619
82LIG N1 655 0.856 0.303 1.311 -0.1599 -0.3478 0.2561
82LIG H3 656 0.831 0.387 1.362 0.8048 0.1932 -0.1372
83LIG H 657 1.257 0.827 1.212 -1.8234 1.1584 -0.2272
83LIG C 658 1.261 0.926 1.393 -0.1020 0.2785 0.0424
83LIG O 659 1.263 0.931 1.508 -0.4966 -0.1084 0.0018
83LIG N 660 1.264 0.816 1.313 0.7939 -0.4573 -0.5565
83LIG H1 661 1.254 0.721 1.347 -2.1020 -0.0690 -0.2063
83LIG H2 662 1.276 1.010 1.210 -1.1523 0.2301 -0.1448
83LIG N1 663 1.261 1.030 1.308 0.0540 0.4774 0.0039
83LIG H3 664 1.259 1.125 1.344 0.1661 1.3123 -2.1234
84LIG H 665 1.206 0.081 1.222 -3.1165 -1.4279 1.1055
84LIG C 666 1.203 0.184 1.398 0.1839 -0.4387 -0.1972
84LIG O 667 1.200 0.185 1.518 -0.5509 -0.3151 -0.0379
84LIG N 668 1.214 0.077 1.323 0.2872 0.6847 0.9712
84LIG H1 669 1.207 -0.015 1.366 -0.6761 1.2087 1.9762
84LIG H2 670 1.194 0.296 1.234 -0.9074 0.9177 0.4713
84LIG N1 671 1.193 0.304 1.335 0.3866 -0.6256 0.6399
84LIG H3 672 1.169 0.388 1.386 1.4197 -0.9106 1.6008
85LIG H 673 0.894 0.810 1.699 0.9564 3.5462 -0.2425
85LIG C 674 0.926 0.915 1.871 0.0863 -0.8049 0.3168
85LIG O 675 0.934 0.931 1.993 -0.6311 0.2404 0.2647
85LIG N 676 0.871 0.815 1.798 0.3418 -0.3238 -0.1158
85LIG H1 677 0.842 0.731 1.847 -0.6527 -0.5046 -0.9941
85LIG H2 678 0.973 0.981 1.689 -1.1852 -0.7398 0.5465
85LIG N1 679 0.983 1.003 1.788 0.7098 -0.0461 0.2292
85LIG H3 680 1.039 1.080 1.822 -0.2578 0.8144 -0.1018
86LIG H 681 0.913 0.124 1.691 3.7441 2.6361 0.7185
86LIG C 682 0.878 0.209 1.870 0.2836 0.1578 0.4833
86LIG O 683 0.858 0.195 1.992 -0.1970 0.5120 0.0916
86LIG N 684 0.902 0.100 1.789 -0.7004 0.6270 -0.1797
86LIG H1 685 0.916 0.013 1.838 1.1553 0.6920 -0.5744
86LIG H2 686 0.882 0.321 1.699 -1.2309 1.1923 -0.2860
86LIG N1 687 0.873 0.324 1.800 0.5595 -0.3572 -0.0647
86LIG H3 688 0.852 0.411 1.847 -0.1598 0.1738 -1.3482
87LIG H 689 1.214 0.084 1.714 -1.1075 0.8334 -0.3677
87LIG C 690 1.207 0.198 1.883 0.6647 -0.2000 -1.0001
87LIG O 691 1.183 0.215 2.004 -0.3344 -0.1166 0.5996
87LIG N 692 1.206 0.079 1.815 -0.1278 0.1339 -0.3123
87LIG H1 693 1.222 -0.008 1.865 -3.3634 -1.5499 -2.0125
87LIG H2 694 1.186 0.277 1.699 1.8677 0.6033 -0.5865
87LIG N1 695 1.204 0.302 1.796 0.0262 0.0447 -0.0742
87LIG H3 696 1.176 0.393 1.830 -0.0273 -0.0974 0.2591
88LIG H 697 1.219 0.860 1.691 -1.0561 -2.4754 -0.9770
88LIG C 698 1.276 0.922 1.877 0.3415 0.6745 -0.7795
88LIG O 699 1.278 0.911 1.996 -0.1328 0.1468 -0.0540
88LIG N 700 1.239 0.825 1.784 -0.4729 0.1887 -0.0614
88LIG H1 701 1.221 0.728 1.810 0.6750 0.0824 0.3572
88LIG H2 702 1.293 1.051 1.707 1.5500 0.9721 0.0315
88LIG N1 703 1.298 1.038 1.808 -0.0432 -0.2725 -0.0170
88LIG H3 704 1.321 1.123 1.859 -0.8826 -0.3655 0.5197
89LIG H 705 1.026 0.456 1.697 -1.5702 0.4449 0.0762
89LIG C 706 1.053 0.568 1.524 -0.9326 -0.0044 0.4005
89LIG O 707 1.049 0.567 1.402 -0.1820 -0.0566 0.7167
89LIG N 708 1.032 0.460 1.596 -0.2446 0.2489 0.1423
89LIG H1 709 1.022 0.375 1.541 -0.7355 0.0793 0.4891
89LIG H2 710 1.059 0.660 1.700 -2.8563 -1.0440 0.2400
89LIG N1 711 1.061 0.675 1.600 0.2858 0.2492 0.4508
89LIG H3 712 1.055 0.770 1.566 1.0886 -0.4498 -1.7499
90LIG H 713 0.708 0.420 1.674 3.0051 -0.6431 0.0978
90LIG C 714 0.711 0.539 1.510 0.0522 -0.4589 0.5107
90LIG O 715 0.708 0.544 1.391 0.5310 -0.3574 -0.1416
90LIG N 716 0.689 0.426 1.574 -0.0616 0.2082 0.6712
90LIG H1 717 0.674 0.339 1.524 -0.1054 1.0702 -0.8518
90LIG H2 718 0.745 0.636 1.687 -0.7907 0.7121 -0.4594
90LIG N1 719 0.737 0.648 1.587 -0.2477 -0.6898 -0.6740
90LIG H3 720 0.733 0.738 1.542 1.2582 -1.0893 -1.6747
91LIG H 721 1.051 0.468 1.214 -1.3730 -2.1933 0.5000
91LIG C 722 1.074 0.563 1.034 0.7634 0.4121 -0.4711
91LIG O 723 1.070 0.566 0.912 -0.3158 -0.0899 0.1474
91LIG N 724 1.044 0.458 1.113 -0.1240 0.2547 0.1217
91LIG H1 725 1.032 0.369 1.065 0.6640 0.2269 -0.0272
91LIG H2 726 1.104 0.659 1.210 2.6477 -2.2445 -0.1713
91LIG N1 727 1.093 0.677 1.111 -0.1576 -0.3080 0.4340
91LIG H3 728 1.133 0.758 1.064 -0.8287 0.5572 1.3361
92LIG H 729 0.712 0.482 1.219 -1.5322 -0.6695 0.0945
92LIG C 730 0.740 0.567 1.036 0.1797 0.8298 -0.1903
92LIG O 731 0.739 0.562 0.913 -0.8868 0.2563 -0.0790
92LIG N 732 0.693 0.474 1.120 -0.2262 0.2064 -0.2331
92LIG H1 733 0.670 0.383 1.082 0.0196 0.3537 -0.7389
92LIG H2 734 0.775 0.651 1.219 -1.5888 2.6779 0.2598
92LIG N1 735 0.785 0.666 1.119 -0.2055 0.4821 0.0436
92LIG H3 736 0.823 0.751 1.079 2.1426 -0.0115 1.1402
93LIG H 737 1.112 1.175 1.696 -5.0865 -1.7498 -0.7396
93LIG C 738 1.095 1.278 1.516 0.4477 -0.1933 -0.7330
93LIG O 739 1.083 1.266 1.397 -0.4620 -0.3875 0.5694
93LIG N 740 1.125 1.178 1.595 0.2716 -0.3498 -0.1655
93LIG H1 741 1.143 1.093 1.544 -0.0921 -0.1744 -0.5840
93LIG H2 742 1.078 1.389 1.687 -2.0028 1.5363 0.3249
93LIG N1 743 1.066 1.387 1.587 0.8252 0.6525 -0.0368
93LIG H3 744 1.059 1.477 1.542 -1.2200 0.0613 -0.9902
94LIG H 745 0.810 1.206 1.693 0.3306 -0.5733 0.1968
94LIG C 746 0.749 1.281 1.518 0.5160 -0.0323 0.3235
94LIG O 747 0.738 1.280 1.393 0.2575 -0.0200 -0.8123
94LIG N 748 0.797 1.177 1.597 -0.0249 -0.2661 0.1529
94LIG H1 749 0.851 1.104 1.552 1.0043 -1.3257 3.0359
94LIG H2 750 0.709 1.369 1.699 -1.9717 2.0271 0.0771
94LIG N1 751 0.706 1.380 1.598 0.4601 0.2929 -0.2308
94LIG H3 752 0.696 1.469 1.550 0.2854 0.4581 0.1054
95LIG H 753 1.095 1.156 1.186 -0.8106 0.6583 -0.8421
95LIG C 754 1.084 1.259 1.016 -0.4091 -0.5418 0.2119
95LIG O 755 1.082 1.264 0.894 0.0228 0.2387 0.0476
95LIG N 756 1.115 1.152 1.087 -0.3286 -0.0738 -0.7218
95LIG H1 757 1.137 1.066 1.039 -1.2393 -1.3679 1.1581
95LIG H2 758 1.046 1.355 1.192 0.1972 -0.3482 -0.1237
95LIG N1 759 1.052 1.368 1.092 0.7674 -0.2750 -0.0787
95LIG H3 760 1.022 1.454 1.047 -0.2467 -1.4928 -1.7958
96LIG H 761 0.753 1.193 1.210 -4.3021 0.3156 -0.5290
96LIG C 762 0.744 1.284 1.032 0.1422 0.4709 0.1491
96LIG O 763 0.738 1.285 0.909 0.3822 -0.4821 -0.0641
96LIG N 764 0.767 1.172 1.112 0.0720 0.1313 0.0283
96LIG H1 765 0.797 1.082 1.076 1.6478 0.2311 1.0451
96LIG H2 766 0.749 1.393 1.211 0.9618 0.8880 0.2951
96LIG N1 767 0.733 1.402 1.111 -0.4559 -0.2580 0.3956
96LIG H3 768 0.738 1.491 1.062 4.6054 -0.0525 0.9600
97LIG H 769 0.926 2.265 0.255 0.4639 -1.0802 -0.4722
97LIG C 770 0.930 2.386 0.420 0.1341 -0.1006 -0.0750
97LIG O 771 0.943 2.393 0.543 -0.0519 0.0582 0.0868
97LIG N 772 0.919 2.268 0.356 0.4880 -0.4843 -0.4872
97LIG H1 773 0.911 2.189 0.419 -1.3942 -0.0280 -0.0875
97LIG H2 774 0.940 2.477 0.236 -0.4375 -1.9113 0.3741
97LIG N1 775 0.954 2.491 0.335 0.0067 -0.2938 0.0885
97LIG H3 776 0.983 2.578 0.379 -0.6038 -0.0806 0.0774
98LIG H 777 0.893 1.555 0.239 0.3363 3.1326 0.5514
98LIG C 778 0.884 1.654 0.420 -0.8114 0.9661 -0.0503
98LIG O 779 0.885 1.644 0.541 -0.0699 -0.3456 -0.1588
98LIG N 780 0.896 1.544 0.339 0.0833 -0.1993 0.2522
98LIG H1 781 0.920 1.455 0.381 1.5991 -0.1926 -0.5946
98LIG H2 782 0.840 1.742 0.244 1.7073 -2.1888 0.2619
98LIG N1 783 0.856 1.761 0.342 -0.1599 -0.3478 0.2561
98LIG H3 784 0.831 1.845 0.393 0.8048 0.1932 -0.1372
99LIG H 785 1.257 2.285 0.243 -1.8234 1.1584 -0.2272
99LIG C 786 1.261 2.384 0.424 -0.1020 0.2785 0.0424
99LIG O 787 1.263 2.389 0.539 -0.4966 -0.1084 0.0018
99LIG N 788 1.264 2.274 0.344 0.7939 -0.4573 -0.5565
99LIG H1 789 1.254 2.179 0.378 -2.1020 -0.0690 -0.2063
99LIG H2 790 1.276 2.468 0.241 -1.1523 0.2301 -0.1448
99LIG N1 791 1.261 2.488 0.339 0.0540 0.4774 0.0039
99LIG H3 792 1.259 2.583 0.375 0.1661 1.3123 -2.1234
100LIG H 793 1.206 1.539 0.253 -3.1165 -1.4279 1.1055
100LIG C 794 1.203 1.642 0.429 0.1839 -0.4387 -0.1972
100LIG O 795 1.200 1.643 0.549 -0.5509 -0.3151 -0.0379
100LIG N 796 1.214 1.535 0.354 0.2872 0.6847 0.9712
100LIG H1 797 1.207 1.443 0.397 -0.6761 1.2087 1.9762
100LIG H2 798 1.194 1.754 0.265 -0.9074 0.9177 0.4713
100LIG N1 799 1.193 1.762 0.366 0.3866 -0.6256 0.6399
100LIG H3 800 1.169 1.846 0.417 1.4197 -0.9106 1.6008
101LIG H 801 0.894 2.268 0.730 0.9564 3.5462 -0.2425
101LIG C 802 0.926 2.373 0.902 0.0863 -0.8049 0.3168
101LIG O 803 0.934 2.389 1.024 -0.6311 0.2404 0.2647
101LIG N 804 0.871 2.273 0.829 0.3418 -0.3238 -0.1158
101LIG H1 805 0.842 2.189 0.878 -0.6527 -0.5046 -0.9941
101LIG H2 806 0.973 2.439 0.720 -1.1852 -0.7398 0.5465
101LIG N1 807 0.983 2.461 0.819 0.7098 -0.0461 0.2292
101LIG H3 808 1.039 2.538 0.853 -0.2578 0.8144 -0.1018
102LIG H 809 0.913 1.582 0.722 3.7441 2.6361 0.7185
102LIG C 810 0.878 1.667 0.901 0.2836 0.1578 0.4833
102LIG O 811 0.858 1.653 1.023 -0.1970 0.5120 0.0916
102LIG N 812 0.902 1.558 0.820 -0.7004 0.6270 -0.1797
102LIG H1 813 0.916 1.471 0.869 1.1553 0.6920 -0.5744
102LIG H2 814 0.882 1.779 0.730 -1.2309 1.1923 -0.2860
102LIG N1 815 0.873 1.782 0.831 0.5595 -0.3572 -0.0647
102LIG H3 816 0.852 1.869 0.878 -0.1598 0.1738 -1.3482
103LIG H 817 1.214 1.542 0.745 -1.1075 0.8334 -0.3677
103LIG C 818 1.207 1.656 0.914 0.6647 -0.2000 -1.0001
103LIG O 819 1.183 1.673 1.035 -0.3344 -0.1166 0.5996
103LIG N 820 1.206 1.537 0.846 -0.1278 0.1339 -0.3123
103LIG H1 821 1.222 1.450 0.896 -3.3634 -1.5499 -2.0125
103LIG H2 822 1.186 1.735 0.730 1.8677 0.6033 -0.5865
103LIG N1 823 1.204 1.760 0.827 0.0262 0.0447 -0.0742
103LIG H3 824 1.176 1.851 0.861 -0.0273 -0.0974 0.2591
104LIG H 825 1.219 2.318 0.722 -1.0561 -2.4754 -0.9770
104LIG C 826 1.276 2.380 0.908 0.3415 0.6745 -0.7795
104LIG O 827 1.278 2.369 1.027 -0.1328 0.1468 -0.0540
104LIG N 828 1.239 2.283 0.815 -0.4729 0.1887 -0.0614
104LIG H1 829 1.221 2.186 0.841 0.6750 0.0824 0.3572
104LIG H2 830 1.293 2.509 0.738 1.5500 0.9721 0.0315
104LIG N1 831 1.298 2.496 0.839 -0.0432 -0.2725 -0.0170
104LIG H3 832 1.321 2.581 0.890 -0.8826 -0.3655 0.5197
105LIG H 833 1.026 1.914 0.728 -1.5702 0.4449 0.0762
105LIG C 834 1.053 2.026 0.555 -0.9326 -0.0044 0.4005
105LIG O 835 1.049 2.025 0.433 -0.1820 -0.0566 0.7167
105LIG N 836 1.032 1.918 0.627 -0.2446 0.2489 0.1423
105LIG H1 837 1.022 1.833 0.572 -0.7355 0.0793 0.4891
105LIG H2 838 1.059 2.118 0.731 -2.8563 -1.0440 0.2400
105LIG N1 839 1.061 2.133 0.631 0.2858 0.2492 0.4508
105LIG H3 840 1.055 2.228 0.597 1.0886 -0.4498 -1.7499
106LIG H 841 0.708 1.878 0.705 3.0051 -0.6431 0.0978
106LIG C 842 0.711 1.997 0.541 0.0522 -0.4589 0.5107
106LIG O 843 0.708 2.002 0.422 0.5310 -0.3574 -0.1416
106LIG N 844 0.689 1.884 0.605 -0.0616 0.2082 0.6712
106LIG H1 845 0.674 1.797 0.555 -0.1054 1.0702 -0.8518
106LIG H2 846 0.745 2.094 0.718 -0.7907 0.7121 -0.4594
106LIG N1 847 0.737 2.106 0.618 -0.2477 -0.6898 -0.6740
106LIG H3 848 0.733 2.196 0.573 1.2582 -1.0893 -1.6747
107LIG H 849 1.051 1.926 0.245 -1.3730 -2.1933 0.5000
107LIG C 850 1.074 2.021 0.065 0.7634 0.4121 -0.4711
107LIG O 851 1.070 2.024 -0.057 -0.3158 -0.0899 0.1474
107LIG N 852 1.044 1.916 0.144 -0.1240 0.2547 0.1217
107LIG H1 853 1.032 1.827 0.096 0.6640 0.2269 -0.0272
107LIG H2 854 1.104 2.117 0.241 2.6477 -2.2445 -0.1713
107LIG N1 855 1.093 2.135 0.142 -0.1576 -0.3080 0.4340
107LIG H3 856 1.133 2.216 0.095 -0.8287 0.5572 1.3361
108LIG H 857 0.712 1.940 0.250 -1.5322 -0.6695 0.0945
108LIG C 858 0.740 2.025 0.067 0.1797 0.8298 -0.1903
108LIG O 859 0.739 2.020 -0.056 -0.8868 0.2563 -0.0790
108LIG N 860 0.693 1.932 0.151 -0.2262 0.2064 -0.2331
108LIG H1 861 0.670 1.841 0.113 0.0196 0.3537 -0.7389
108LIG H2 862 0.775 2.109 0.250 -1.5888 2.6779 0.2598
108LIG N1 863 0.785 2.124 0.150 -0.2055 0.4821 0.0436
108LIG H3 864 0.823 2.209 0.110 2.1426 -0.0115 1.1402
109LIG H 865 1.112 2.633 0.727 -5.0865 -1.7498 -0.7396
109LIG C 866 1.095 2.736 0.547 0.4477 -0.1933 -0.7330
109LIG O 867 1.083 2.724 0.428 -0.4620 -0.3875 0.5694
109LIG N 868 1.125 2.636 0.626 0.2716 -0.3498 -0.1655
109LIG H1 869 1.143 2.551 0.575 -0.0921 -0.1744 -0.5840
109LIG H2 870 1.078 2.847 0.718 -2.0028 1.5363 0.3249
109LIG N1 871 1.066 2.845 0.618 0.8252 0.6525 -0.0368
109LIG H3 872 1.059 2.935 0.573 -1.2200 0.0613 -0.9902
110LIG H 873 0.810 2.664 0.724 0.3306 -0.5733 0.1968
110LIG C 874 0.749 2.739 0.549 0.5160 -0.0323 0.3235
110LIG O 875 0.738 2.738 0.424 0.2575 -0.0200 -0.8123
110LIG N 876 0.797 2.635 0.628 -0.0249 -0.2661 0.1529
110LIG H1 877 0.851 2.562 0.583 1.0043 -1.3257 3.0359
110LIG H2 878 0.709 2.827 0.730 -1.9717 2.0271 0.0771
110LIG N1 879 0.706 2.838 0.629 0.4601 0.2929 -0.2308
110LIG H3 880 0.696 2.927 0.581 0.2854 0.4581 0.1054
111LIG H 881 1.095 2.614 0.217 -0.8106 0.6583 -0.8421
111LIG C 882 1.084 2.717 0.047 -0.4091 -0.5418 0.2119
111LIG O 883 1.082 2.722 -0.075 0.0228 0.2387 0.0476
111LIG N 884 1.115 2.610 0.118 -0.3286 -0.0738 -0.7218
111LIG H1 885 1.137 2.524 0.070 -1.2393 -1.3679 1.1581
111LIG H2 886 1.046 2.813 0.223 0.1972 -0.3482 -0.1237
111LIG N1 887 1.052 2.826 0.123 0.7674 -0.2750 -0.0787
111LIG H3 888 1.022 2.912 0.078 -0.2467 -1.4928 -1.7958
112LIG H 889 0.753 2.651 0.241 -4.3021 0.3156 -0.5290
112LIG C 890 0.744 2.742 0.063 0.1422 0.4709 0.1491
112LIG O 891 0.738 2.743 -0.060 0.3822 -0.4821 -0.0641
112LIG N 892 0.767 2.630 0.143 0.0720 0.1313 0.0283
112LIG H1 893 0.797 2.540 0.107 1.6478 0.2311 1.0451
112LIG H2 894 0.749 2.851 0.242 0.9618 0.8880 0.2951
112LIG N1 895 0.733 2.860 0.142 -0.4559 -0.2580 0.3956
112LIG H3 896 0.738 2.949 0.093 4.6054 -0.0525 0.9600
113LIG H 897 0.926 2.265 1.224 0.4639 -1.0802 -0.4722
113LIG C 898 0.930 2.386 1.389 0.1341 -0.1006 -0.0750
113LIG O 899 0.943 2.393 1.512 -0.0519 0.0582 0.0868
113LIG N 900 0.919 2.268 1.325 0.4880 -0.4843 -0.4872
113LIG H1 901 0.911 2.189 1.388 -1.3942 -0.0280 -0.0875
113LIG H2 902 0.940 2.477 1.205 -0.4375 -1.9113 0.3741
113LIG N1 903 0.954 2.491 1.304 0.0067 -0.2938 0.0885
113LIG H3 904 0.983 2.578 1.348 -0.6038 -0.0806 0.0774
114LIG H 905 0.893 1.555 1.208 0.3363 3.1326 0.5514
114LIG C 906 0.884 1.654 1.389 -0.8114 0.9661 -0.0503
114LIG O 907 0.885 1.644 1.510 -0.0699 -0.3456 -0.1588
114LIG N 908 0.896 1.544 1.308 0.0833 -0.1993 0.2522
114LIG H1 909 0.920 1.455 1.350 1.5991 -0.1926 -0.5946
114LIG H2 910 0.840 1.742 1.213 1.7073 -2.1888 0.2619
114LIG N1 911 0.856 1.761 1.311 -0.1599 -0.3478 0.2561
114LIG H3 912 0.831 1.845 1.362 0.8048 0.1932 -0.1372
115LIG H 913 1.257 2.285 1.212 -1.8234 1.1584 -0.2272
115LIG C 914 1.261 2.384 1.393 -0.1020 0.2785 0.0424
115LIG O 915 1.263 2.389 1.508 -0.4966 -0.1084 0.0018
115LIG N 916 1.264 2.274 1.313 0.7939 -0.4573 -0.5565
115LIG H1 917 1.254 2.179 1.347 -2.1020 -0.0690 -0.2063
115LIG H2 918 1.276 2.468 1.210 -1.1523 0.2301 -0.1448
115LIG N1 919 1.261 2.488 1.308 0.0540 0.4774 0.0039
115LIG H3 920 1.259 2.583 1.344 0.1661 1.3123 -2.1234
116LIG H 921 1.206 1.539 1.222 -3.1165 -1.4279 1.1055
116LIG C 922 1.203 1.642 1.398 0.1839 -0.4387 -0.1972
116LIG O 923 1.200 1.643 1.518 -0.5509 -0.3151 -0.0379
116LIG N 924 1.214 1.535 1.323 0.2872 0.6847 0.9712
116LIG H1 925 1.207 1.443 1.366 -0.6761 1.2087 1.9762
116LIG H2 926 1.194 1.754 1.234 -0.9074 0.9177 0.4713
116LIG N1 927 1.193 1.762 1.335 0.3866 -0.6256 0.6399
116LIG H3 928 1.169 1.846 1.386 1.4197 -0.9106 1.6008
117LIG H 929 0.894 2.268 1.699 0.9564 3.5462 -0.2425
117LIG C 930 0.926 2.373 1.871 0.0863 -0.8049 0.3168
117LIG O 931 0.934 2.389 1.993 -0.6311 0.2404 0.2647
117LIG N 932 0.871 2.273 1.798 0.3418 -0.3238 -0.1158
117LIG H1 933 0.842 2.189 1.847 -0.6527 -0.5046 -0.9941
117LIG H2 934 0.973 2.439 1.689 -1.1852 -0.7398 0.5465
117LIG N1 935 0.983 2.461 1.788 0.7098 -0.0461 0.2292
117LIG H3 936 1.039 2.538 1.822 -0.2578 0.8144 -0.1018
118LIG H 937 0.913 1.582 1.691 3.7441 2.6361 0.7185
118LIG C 938 0.878 1.667 1.870 0.2836 0.1578 0.4833
118LIG O 939 0.858 1.653 1.992 -0.1970 0.5120 0.0916
118LIG N 940 0.902 1.558 1.789 -0.7004 0.6270 -0.1797
118LIG H1 941 0.916 1.471 1.838 1.1553 0.6920 -0.5744
118LIG H2 942 0.882 1.779 1.699 -1.2309 1.1923 -0.2860
118LIG N1 943 0.873 1.782 1.800 0.5595 -0.3572 -0.0647
118LIG H3 944 0.852 1.869 1.847 -0.1598 0.1738 -1.3482
119LIG H 945 1.214 1.542 1.714 -1.1075 0.8334 -0.3677
119LIG C 946 1.207 1.656 1.883 0.6647 -0.2000 -1.0001
119LIG O 947 1.183 1.673 2.004 -0.3344 -0.1166 0.5996
119LIG N 948 1.206 1.537 1.815 -0.1278 0.1339 -0.3123
119LIG H1 949 1.222 1.450 1.865 -3.3634 -1.5499 -2.0125
119LIG H2 950 1.186 1.735 1.699 1.8677 0.6033 -0.5865
119LIG N1 951 1.204 1.760 1.796 0.0262 0.0447 -0.0742
119LIG H3 952 1.176 1.851 1.830 -0.0273 -0.0974 0.2591
120LIG H 953 1.219 2.318 1.691 -1.0561 -2.4754 -0.9770
120LIG C 954 1.276 2.380 1.877 0.3415 0.6745 -0.7795
120LIG O 955 1.278 2.369 1.996 -0.1328 0.1468 -0.0540
120LIG N 956 1.239 2.283 1.784 -0.4729 0.1887 -0.0614
120LIG H1 957 1.221 2.186 1.810 0.6750 0.0824 0.3572
120LIG H2 958 1.293 2.509 1.707 1.5500 0.9721 0.0315
120LIG N1 959 1.298 2.496 1.808 -0.0432 -0.2725 -0.0170
120LIG H3 960 1.321 2.581 1.859 -0.8826 -0.3655 0.5197
121LIG H 961 1.026 1.914 1.697 -1.5702 0.4449 0.0762
121LIG C 962 1.053 2.026 1.524 -0.9326 -0.0044 0.4005
121LIG O 963 1.049 2.025 1.402 -0.1820 -0.0566 0.7167
121LIG N 964 1.032 1.918 1.596 -0.2446 0.2489 0.1423
121LIG H1 965 1.022 1.833 1.541 -0.7355 0.0793 0.4891
121LIG H2 966 1.059 2.118 1.700 -2.8563 -1.0440 0.2400
121LIG N1 967 1.061 2.133 1.600 0.2858 0.2492 0.4508
121LIG H3 968 1.055 2.228 1.566 1.0886 -0.4498 -1.7499
122LIG H 969 0.708 1.878 1.674 3.0051 -0.6431 0.0978
122LIG C 970 0.711 1.997 1.510 0.0522 -0.4589 0.5107
122LIG O 971 0.708 2.002 1.391 0.5310 -0.3574 -0.1416
122LIG N 972 0.689 1.884 1.574 -0.0616 0.2082 0.6712
122LIG H1 973 0.674 1.797 1.524 -0.1054 1.0702 -0.8518
122LIG H2 974 0.745 2.094 1.687 -0.7907 0.7121 -0.4594
122LIG N1 975 0.737 2.106 1.587 -0.2477 -0.6898 -0.6740
122LIG H3 976 0.733 2.196 1.542 1.2582 -1.0893 -1.6747
123LIG H 977 1.051 1.926 1.214 -1.3730 -2.1933 0.5000
123LIG C 978 1.074 2.021 1.034 0.7634 0.4121 -0.4711
123LIG O 979 1.070 2.024 0.912 -0.3158 -0.0899 0.1474
123LIG N 980 1.044 1.916 1.113 -0.1240 0.2547 0.1217
123LIG H1 981 1.032 1.827 1.065 0.6640 0.2269 -0.0272
123LIG H2 982 1.104 2.117 1.210 2.6477 -2.2445 -0.1713
123LIG N1 983 1.093 2.135 1.111 -0.1576 -0.3080 0.4340
123LIG H3 984 1.133 2.216 1.064 -0.8287 0.5572 1.3361
124LIG H 985 0.712 1.940 1.219 -1.5322 -0.6695 0.0945
124LIG C 986 0.740 2.025 1.036 0.1797 0.8298 -0.1903
124LIG O 987 0.739 2.020 0.913 -0.8868 0.2563 -0.0790
124LIG N 988 0.693 1.932 1.120 -0.2262 0.2064 -0.2331
124LIG H1 989 0.670 1.841 1.082 0.0196 0.3537 -0.7389
124LIG H2 990 0.775 2.109 1.219 -1.5888 2.6779 0.2598
124LIG N1 991 0.785 2.124 1.119 -0.2055 0.4821 0.0436
124LIG H3 992 0.823 2.209 1.079 2.1426 -0.0115 1.1402
125LIG H 993 1.112 2.633 1.696 -5.0865 -1.7498 -0.7396
125LIG C 994 1.095 2.736 1.516 0.4477 -0.1933 -0.7330
125LIG O 995 1.083 2.724 1.397 -0.4620 -0.3875 0.5694
125LIG N 996 1.125 2.636 1.595 0.2716 -0.3498 -0.1655
125LIG H1 997 1.143 2.551 1.544 -0.0921 -0.1744 -0.5840
125LIG H2 998 1.078 2.847 1.687 -2.0028 1.5363 0.3249