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Copy pathpolymorph1_crystal_in_cuboidal_box.gro
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polymorph1_crystal_in_cuboidal_box.gro
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urea
1024
1LIG H 1 0.654 0.251 9.019 -0.7437 0.8034 0.2636
1LIG C 2 0.589 0.183 9.194 0.1737 0.1517 -0.4082
1LIG O 3 0.576 0.191 9.318 0.3512 -0.3528 -0.4803
1LIG N 4 0.673 0.264 9.117 0.1890 -0.0416 0.2073
1LIG H1 5 0.727 0.344 9.147 -1.2902 0.9861 0.2104
1LIG H2 6 0.520 0.104 9.019 1.2957 3.7600 1.1181
1LIG N1 7 0.526 0.088 9.119 -0.0404 -0.1538 0.6737
1LIG H3 8 0.464 0.021 9.162 -0.3793 -0.1895 0.1321
2LIG H 9 0.475 0.741 9.002 -0.6993 2.9152 0.2135
2LIG C 10 0.547 0.805 9.171 -0.3593 -0.8334 -0.4071
2LIG O 11 0.562 0.796 9.289 -0.1536 -0.0096 0.4226
2LIG N 12 0.462 0.728 9.101 -0.4640 0.2102 -0.0716
2LIG H1 13 0.432 0.637 9.135 -0.3949 -0.3262 -1.4065
2LIG H2 14 0.604 0.892 8.997 -3.6723 1.0878 -0.3596
2LIG N1 15 0.610 0.896 9.098 -0.2199 -0.7250 -0.4200
2LIG H3 16 0.682 0.953 9.141 -0.8880 -1.0972 1.2361
3LIG H 17 0.888 0.416 9.032 2.6024 2.1101 0.7966
3LIG C 18 0.825 0.506 8.851 0.0982 0.2519 0.9516
3LIG O 19 0.831 0.515 8.728 -0.2164 0.3034 -0.1109
3LIG N 20 0.904 0.424 8.932 -0.6050 -0.3585 0.0033
3LIG H1 21 0.955 0.354 8.879 1.9344 0.6945 1.0325
3LIG H2 22 0.752 0.552 9.017 -2.7805 -1.6517 -0.3798
3LIG N1 23 0.742 0.584 8.922 0.0305 0.4349 -0.0397
3LIG H3 24 0.667 0.642 8.885 0.1387 2.2056 2.4569
4LIG H 25 0.205 0.556 9.025 -0.5893 1.0681 -0.0282
4LIG C 26 0.267 0.499 8.835 0.2474 0.1902 0.2159
4LIG O 27 0.254 0.499 8.714 -0.7941 0.3576 -0.2313
4LIG N 28 0.180 0.555 8.926 -0.2287 0.3366 -0.1199
4LIG H1 29 0.095 0.602 8.896 -0.8229 -0.0926 0.8241
4LIG H2 30 0.367 0.431 8.998 1.2424 -0.7970 0.0660
4LIG N1 31 0.377 0.441 8.898 0.0704 -0.2688 -0.0054
4LIG H3 32 0.426 0.371 8.843 -0.5728 0.1032 -1.0763
5LIG H 33 0.400 0.434 8.543 -0.0584 -0.8705 -0.5248
5LIG C 34 0.343 0.488 8.362 0.2479 -0.2113 0.8689
5LIG O 35 0.332 0.469 8.241 0.5855 0.0583 -0.3938
5LIG N 36 0.432 0.438 8.447 0.1163 0.0855 -0.4254
5LIG H1 37 0.484 0.359 8.412 -2.9442 -2.0925 -0.2202
5LIG H2 38 0.265 0.576 8.519 -1.1738 0.5158 0.3751
5LIG N1 39 0.257 0.573 8.418 0.1390 0.5598 0.2605
5LIG H3 40 0.183 0.621 8.368 -0.2809 0.0533 0.3847
6LIG H 41 0.973 0.486 8.538 -0.8643 0.2717 -0.0193
6LIG C 42 0.857 0.507 8.373 -0.3610 -0.3490 -0.1691
6LIG O 43 0.842 0.484 8.250 -0.9084 -0.2303 -0.3767
6LIG N 44 0.965 0.452 8.443 0.3837 -0.1095 -0.0055
6LIG H1 45 1.015 0.380 8.392 0.8982 -0.9353 1.6549
6LIG H2 46 0.790 0.597 8.542 -2.4703 2.0547 0.5935
6LIG N1 47 0.784 0.598 8.441 0.3484 -0.5383 0.3244
6LIG H3 48 0.712 0.650 8.392 1.2966 -0.4639 -1.0102
7LIG H 49 0.453 0.759 8.531 0.7231 -1.0898 -0.7860
7LIG C 50 0.555 0.798 8.701 0.6630 0.4146 -0.1871
7LIG O 51 0.560 0.787 8.825 0.4182 0.0374 0.2742
7LIG N 52 0.472 0.723 8.623 -0.4352 -0.5778 -0.3370
7LIG H1 53 0.420 0.649 8.669 1.9534 -0.2500 3.1170
7LIG H2 54 0.640 0.882 8.538 2.0926 3.1625 0.4508
7LIG N1 55 0.632 0.886 8.639 -0.4675 -0.7243 0.5088
7LIG H3 56 0.707 0.934 8.688 -2.3405 1.4518 1.3395
8LIG H 57 0.648 0.260 8.547 -0.8168 1.0738 -0.1802
8LIG C 58 0.560 0.212 8.719 0.6480 0.2633 -0.2529
8LIG O 59 0.555 0.217 8.841 0.6207 0.2832 -0.0767
8LIG N 60 0.651 0.278 8.646 0.0534 -0.5273 0.1097
8LIG H1 61 0.707 0.344 8.698 1.2763 0.0589 -1.9019
8LIG H2 62 0.514 0.096 8.561 1.7431 1.6339 -0.3144
8LIG N1 63 0.475 0.127 8.649 0.3277 -0.9903 0.0480
8LIG H3 64 0.400 0.093 8.708 0.3739 2.4950 2.2748
9LIG H 65 0.065 0.821 9.018 1.3224 0.2030 -0.2067
9LIG C 66 -0.005 0.730 9.186 0.2018 -0.5084 0.9655
9LIG O 67 -0.013 0.718 9.307 0.5850 0.2152 0.0186
9LIG N 68 0.069 0.820 9.119 0.5091 -0.6014 -0.1804
9LIG H1 69 0.129 0.885 9.168 -0.8462 -0.3961 1.2639
9LIG H2 70 -0.067 0.669 9.001 0.0515 0.9954 0.1301
9LIG N1 71 -0.082 0.661 9.101 -0.1576 -0.1347 0.0082
9LIG H3 72 -0.137 0.583 9.134 -1.4548 -0.2635 -2.3746
10LIG H 73 1.042 0.168 9.023 -4.1915 -1.7184 0.0485
10LIG C 74 1.128 0.241 9.194 0.8930 1.0623 0.5168
10LIG O 75 1.127 0.228 9.310 0.0226 -0.3744 -0.4839
10LIG N 76 1.033 0.179 9.123 0.5126 0.1490 0.3637
10LIG H1 77 0.971 0.125 9.181 0.2232 -0.9788 -0.9810
10LIG H2 78 1.231 0.277 9.020 2.1954 -3.2843 1.0389
10LIG N1 79 1.219 0.302 9.118 -0.4551 -0.2543 0.0576
10LIG H3 80 1.292 0.348 9.171 0.1655 -1.3564 0.1842
11LIG H 81 1.040 0.697 8.550 0.2068 0.0992 -0.3943
11LIG C 82 1.134 0.773 8.699 -0.2945 -0.1108 -0.6635
11LIG O 83 1.139 0.788 8.821 -0.2630 -0.0722 -0.3242
11LIG N 84 1.019 0.728 8.644 -0.3487 -0.2175 -0.4138
11LIG H1 85 0.944 0.691 8.702 -0.6205 0.3641 -0.3937
11LIG H2 86 1.219 0.770 8.510 -0.3549 -0.6441 -0.2849
11LIG N1 87 1.232 0.792 8.608 -0.7192 0.3507 -0.4615
11LIG H3 88 1.311 0.850 8.634 -0.1696 -1.0771 1.1502
12LIG H 89 -0.061 0.160 8.529 0.7293 1.3714 0.4280
12LIG C 90 0.012 0.208 8.711 -0.2010 0.4006 0.3417
12LIG O 91 0.002 0.207 8.834 -0.3736 -0.0149 0.2182
12LIG N 92 -0.075 0.150 8.628 0.0250 0.7533 0.2715
12LIG H1 93 -0.155 0.098 8.661 1.0362 -1.4949 -0.6520
12LIG H2 94 0.091 0.275 8.539 0.2520 0.0972 0.0259
12LIG N1 95 0.111 0.260 8.637 -0.8210 0.1131 0.2520
12LIG H3 96 0.169 0.328 8.684 -0.0895 0.6369 -1.3646
13LIG H 97 0.949 1.022 9.007 1.2471 -0.0322 -0.0936
13LIG C 98 0.850 1.082 8.840 1.1634 0.2732 -0.1562
13LIG O 99 0.841 1.081 8.723 -0.4026 -0.6055 0.1411
13LIG N 100 0.947 1.016 8.906 -0.0492 0.4092 -0.1106
13LIG H1 101 0.992 0.934 8.866 -1.8280 -0.5940 -0.1258
13LIG H2 102 0.785 1.177 9.013 -0.2874 0.8572 -0.2700
13LIG N1 103 0.759 1.146 8.920 0.2093 -0.4545 0.0256
13LIG H3 104 0.686 1.188 8.865 1.5540 2.5037 0.4343
14LIG H 105 0.203 1.110 9.018 -1.0125 1.6378 0.2732
14LIG C 106 0.261 1.058 8.842 -0.0599 -0.2159 0.2811
14LIG O 107 0.268 1.071 8.721 0.1728 -0.2244 -0.8386
14LIG N 108 0.172 1.119 8.922 -0.7139 0.2228 0.0329
14LIG H1 109 0.120 1.191 8.873 0.5989 1.8902 1.0318
14LIG H2 110 0.319 0.963 9.017 -0.1176 -1.7736 -1.1618
14LIG N1 111 0.342 0.974 8.919 0.3656 0.7038 -0.8018
14LIG H3 112 0.424 0.936 8.873 -0.0870 0.6264 -1.5612
15LIG H 113 0.831 0.028 8.547 0.7015 0.2728 0.0601
15LIG C 114 0.854 -0.070 8.373 0.3362 -0.0926 -0.8275
15LIG O 115 0.866 -0.060 8.250 0.2627 0.0680 -0.2193
15LIG N 116 0.809 0.031 8.448 -0.0870 0.4451 0.2426
15LIG H1 117 0.781 0.111 8.393 0.5258 0.4376 -0.0776
15LIG H2 118 0.887 -0.189 8.542 0.1107 -1.7715 0.5666
15LIG N1 119 0.889 -0.183 8.441 -0.3033 -0.1704 0.6481
15LIG H3 120 0.924 -0.257 8.382 -0.7912 -1.0484 1.4653
16LIG H 121 0.340 0.983 8.545 -3.6553 -0.4831 0.6622
16LIG C 122 0.262 1.042 8.365 0.2589 0.2912 -0.1691
16LIG O 123 0.274 1.031 8.244 -0.2694 0.4014 0.2997
16LIG N 124 0.335 0.958 8.447 0.2506 -0.1131 0.3044
16LIG H1 125 0.407 0.898 8.407 -1.3440 -0.9607 -1.3452
16LIG H2 126 0.184 1.133 8.532 -2.8401 1.3157 -0.3210
16LIG N1 127 0.176 1.128 8.431 -0.2483 -0.0849 -0.5101
16LIG H3 128 0.126 1.197 8.376 1.7014 1.0868 -0.8624
17LIG H 129 0.654 0.251 9.967 -0.7437 0.8034 0.2636
17LIG C 130 0.589 0.183 10.142 0.1737 0.1517 -0.4082
17LIG O 131 0.576 0.191 10.266 0.3512 -0.3528 -0.4803
17LIG N 132 0.673 0.264 10.065 0.1890 -0.0416 0.2073
17LIG H1 133 0.727 0.344 10.095 -1.2902 0.9861 0.2104
17LIG H2 134 0.520 0.104 9.967 1.2957 3.7600 1.1181
17LIG N1 135 0.526 0.088 10.067 -0.0404 -0.1538 0.6737
17LIG H3 136 0.464 0.021 10.110 -0.3793 -0.1895 0.1321
18LIG H 137 0.475 0.741 9.950 -0.6993 2.9152 0.2135
18LIG C 138 0.547 0.805 10.119 -0.3593 -0.8334 -0.4071
18LIG O 139 0.562 0.796 10.237 -0.1536 -0.0096 0.4226
18LIG N 140 0.462 0.728 10.049 -0.4640 0.2102 -0.0716
18LIG H1 141 0.432 0.637 10.083 -0.3949 -0.3262 -1.4065
18LIG H2 142 0.604 0.892 9.945 -3.6723 1.0878 -0.3596
18LIG N1 143 0.610 0.896 10.046 -0.2199 -0.7250 -0.4200
18LIG H3 144 0.682 0.953 10.089 -0.8880 -1.0972 1.2361
19LIG H 145 0.888 0.416 9.980 2.6024 2.1101 0.7966
19LIG C 146 0.825 0.506 9.799 0.0982 0.2519 0.9516
19LIG O 147 0.831 0.515 9.676 -0.2164 0.3034 -0.1109
19LIG N 148 0.904 0.424 9.880 -0.6050 -0.3585 0.0033
19LIG H1 149 0.955 0.354 9.827 1.9344 0.6945 1.0325
19LIG H2 150 0.752 0.552 9.965 -2.7805 -1.6517 -0.3798
19LIG N1 151 0.742 0.584 9.870 0.0305 0.4349 -0.0397
19LIG H3 152 0.667 0.642 9.833 0.1387 2.2056 2.4569
20LIG H 153 0.205 0.556 9.973 -0.5893 1.0681 -0.0282
20LIG C 154 0.267 0.499 9.783 0.2474 0.1902 0.2159
20LIG O 155 0.254 0.499 9.662 -0.7941 0.3576 -0.2313
20LIG N 156 0.180 0.555 9.874 -0.2287 0.3366 -0.1199
20LIG H1 157 0.095 0.602 9.844 -0.8229 -0.0926 0.8241
20LIG H2 158 0.367 0.431 9.946 1.2424 -0.7970 0.0660
20LIG N1 159 0.377 0.441 9.846 0.0704 -0.2688 -0.0054
20LIG H3 160 0.426 0.371 9.791 -0.5728 0.1032 -1.0763
21LIG H 161 0.400 0.434 9.491 -0.0584 -0.8705 -0.5248
21LIG C 162 0.343 0.488 9.310 0.2479 -0.2113 0.8689
21LIG O 163 0.332 0.469 9.189 0.5855 0.0583 -0.3938
21LIG N 164 0.432 0.438 9.395 0.1163 0.0855 -0.4254
21LIG H1 165 0.484 0.359 9.360 -2.9442 -2.0925 -0.2202
21LIG H2 166 0.265 0.576 9.467 -1.1738 0.5158 0.3751
21LIG N1 167 0.257 0.573 9.366 0.1390 0.5598 0.2605
21LIG H3 168 0.183 0.621 9.316 -0.2809 0.0533 0.3847
22LIG H 169 0.973 0.486 9.486 -0.8643 0.2717 -0.0193
22LIG C 170 0.857 0.507 9.321 -0.3610 -0.3490 -0.1691
22LIG O 171 0.842 0.484 9.198 -0.9084 -0.2303 -0.3767
22LIG N 172 0.965 0.452 9.391 0.3837 -0.1095 -0.0055
22LIG H1 173 1.015 0.380 9.340 0.8982 -0.9353 1.6549
22LIG H2 174 0.790 0.597 9.490 -2.4703 2.0547 0.5935
22LIG N1 175 0.784 0.598 9.389 0.3484 -0.5383 0.3244
22LIG H3 176 0.712 0.650 9.340 1.2966 -0.4639 -1.0102
23LIG H 177 0.453 0.759 9.479 0.7231 -1.0898 -0.7860
23LIG C 178 0.555 0.798 9.649 0.6630 0.4146 -0.1871
23LIG O 179 0.560 0.787 9.773 0.4182 0.0374 0.2742
23LIG N 180 0.472 0.723 9.571 -0.4352 -0.5778 -0.3370
23LIG H1 181 0.420 0.649 9.617 1.9534 -0.2500 3.1170
23LIG H2 182 0.640 0.882 9.486 2.0926 3.1625 0.4508
23LIG N1 183 0.632 0.886 9.587 -0.4675 -0.7243 0.5088
23LIG H3 184 0.707 0.934 9.636 -2.3405 1.4518 1.3395
24LIG H 185 0.648 0.260 9.495 -0.8168 1.0738 -0.1802
24LIG C 186 0.560 0.212 9.667 0.6480 0.2633 -0.2529
24LIG O 187 0.555 0.217 9.789 0.6207 0.2832 -0.0767
24LIG N 188 0.651 0.278 9.594 0.0534 -0.5273 0.1097
24LIG H1 189 0.707 0.344 9.646 1.2763 0.0589 -1.9019
24LIG H2 190 0.514 0.096 9.509 1.7431 1.6339 -0.3144
24LIG N1 191 0.475 0.127 9.597 0.3277 -0.9903 0.0480
24LIG H3 192 0.400 0.093 9.656 0.3739 2.4950 2.2748
25LIG H 193 0.065 0.821 9.966 1.3224 0.2030 -0.2067
25LIG C 194 -0.005 0.730 10.134 0.2018 -0.5084 0.9655
25LIG O 195 -0.013 0.718 10.255 0.5850 0.2152 0.0186
25LIG N 196 0.069 0.820 10.067 0.5091 -0.6014 -0.1804
25LIG H1 197 0.129 0.885 10.116 -0.8462 -0.3961 1.2639
25LIG H2 198 -0.067 0.669 9.949 0.0515 0.9954 0.1301
25LIG N1 199 -0.082 0.661 10.049 -0.1576 -0.1347 0.0082
25LIG H3 200 -0.137 0.583 10.082 -1.4548 -0.2635 -2.3746
26LIG H 201 1.042 0.168 9.971 -4.1915 -1.7184 0.0485
26LIG C 202 1.128 0.241 10.142 0.8930 1.0623 0.5168
26LIG O 203 1.127 0.228 10.258 0.0226 -0.3744 -0.4839
26LIG N 204 1.033 0.179 10.071 0.5126 0.1490 0.3637
26LIG H1 205 0.971 0.125 10.129 0.2232 -0.9788 -0.9810
26LIG H2 206 1.231 0.277 9.968 2.1954 -3.2843 1.0389
26LIG N1 207 1.219 0.302 10.066 -0.4551 -0.2543 0.0576
26LIG H3 208 1.292 0.348 10.119 0.1655 -1.3564 0.1842
27LIG H 209 1.040 0.697 9.498 0.2068 0.0992 -0.3943
27LIG C 210 1.134 0.773 9.647 -0.2945 -0.1108 -0.6635
27LIG O 211 1.139 0.788 9.769 -0.2630 -0.0722 -0.3242
27LIG N 212 1.019 0.728 9.592 -0.3487 -0.2175 -0.4138
27LIG H1 213 0.944 0.691 9.650 -0.6205 0.3641 -0.3937
27LIG H2 214 1.219 0.770 9.458 -0.3549 -0.6441 -0.2849
27LIG N1 215 1.232 0.792 9.556 -0.7192 0.3507 -0.4615
27LIG H3 216 1.311 0.850 9.582 -0.1696 -1.0771 1.1502
28LIG H 217 -0.061 0.160 9.477 0.7293 1.3714 0.4280
28LIG C 218 0.012 0.208 9.659 -0.2010 0.4006 0.3417
28LIG O 219 0.002 0.207 9.782 -0.3736 -0.0149 0.2182
28LIG N 220 -0.075 0.150 9.576 0.0250 0.7533 0.2715
28LIG H1 221 -0.155 0.098 9.609 1.0362 -1.4949 -0.6520
28LIG H2 222 0.091 0.275 9.487 0.2520 0.0972 0.0259
28LIG N1 223 0.111 0.260 9.585 -0.8210 0.1131 0.2520
28LIG H3 224 0.169 0.328 9.632 -0.0895 0.6369 -1.3646
29LIG H 225 0.949 1.022 9.955 1.2471 -0.0322 -0.0936
29LIG C 226 0.850 1.082 9.788 1.1634 0.2732 -0.1562
29LIG O 227 0.841 1.081 9.671 -0.4026 -0.6055 0.1411
29LIG N 228 0.947 1.016 9.854 -0.0492 0.4092 -0.1106
29LIG H1 229 0.992 0.934 9.814 -1.8280 -0.5940 -0.1258
29LIG H2 230 0.785 1.177 9.961 -0.2874 0.8572 -0.2700
29LIG N1 231 0.759 1.146 9.868 0.2093 -0.4545 0.0256
29LIG H3 232 0.686 1.188 9.813 1.5540 2.5037 0.4343
30LIG H 233 0.203 1.110 9.966 -1.0125 1.6378 0.2732
30LIG C 234 0.261 1.058 9.790 -0.0599 -0.2159 0.2811
30LIG O 235 0.268 1.071 9.669 0.1728 -0.2244 -0.8386
30LIG N 236 0.172 1.119 9.870 -0.7139 0.2228 0.0329
30LIG H1 237 0.120 1.191 9.821 0.5989 1.8902 1.0318
30LIG H2 238 0.319 0.963 9.965 -0.1176 -1.7736 -1.1618
30LIG N1 239 0.342 0.974 9.867 0.3656 0.7038 -0.8018
30LIG H3 240 0.424 0.936 9.821 -0.0870 0.6264 -1.5612
31LIG H 241 0.831 0.028 9.495 0.7015 0.2728 0.0601
31LIG C 242 0.854 -0.070 9.321 0.3362 -0.0926 -0.8275
31LIG O 243 0.866 -0.060 9.198 0.2627 0.0680 -0.2193
31LIG N 244 0.809 0.031 9.396 -0.0870 0.4451 0.2426
31LIG H1 245 0.781 0.111 9.341 0.5258 0.4376 -0.0776
31LIG H2 246 0.887 -0.189 9.490 0.1107 -1.7715 0.5666
31LIG N1 247 0.889 -0.183 9.389 -0.3033 -0.1704 0.6481
31LIG H3 248 0.924 -0.257 9.330 -0.7912 -1.0484 1.4653
32LIG H 249 0.340 0.983 9.493 -3.6553 -0.4831 0.6622
32LIG C 250 0.262 1.042 9.313 0.2589 0.2912 -0.1691
32LIG O 251 0.274 1.031 9.192 -0.2694 0.4014 0.2997
32LIG N 252 0.335 0.958 9.395 0.2506 -0.1131 0.3044
32LIG H1 253 0.407 0.898 9.355 -1.3440 -0.9607 -1.3452
32LIG H2 254 0.184 1.133 9.480 -2.8401 1.3157 -0.3210
32LIG N1 255 0.176 1.128 9.379 -0.2483 -0.0849 -0.5101
32LIG H3 256 0.126 1.197 9.324 1.7014 1.0868 -0.8624
33LIG H 257 0.654 1.383 9.019 -0.7437 0.8034 0.2636
33LIG C 258 0.589 1.315 9.194 0.1737 0.1517 -0.4082
33LIG O 259 0.576 1.323 9.318 0.3512 -0.3528 -0.4803
33LIG N 260 0.673 1.396 9.117 0.1890 -0.0416 0.2073
33LIG H1 261 0.727 1.476 9.147 -1.2902 0.9861 0.2104
33LIG H2 262 0.520 1.236 9.019 1.2957 3.7600 1.1181
33LIG N1 263 0.526 1.220 9.119 -0.0404 -0.1538 0.6737
33LIG H3 264 0.464 1.153 9.162 -0.3793 -0.1895 0.1321
34LIG H 265 0.475 1.873 9.002 -0.6993 2.9152 0.2135
34LIG C 266 0.547 1.937 9.171 -0.3593 -0.8334 -0.4071
34LIG O 267 0.562 1.928 9.289 -0.1536 -0.0096 0.4226
34LIG N 268 0.462 1.860 9.101 -0.4640 0.2102 -0.0716
34LIG H1 269 0.432 1.769 9.135 -0.3949 -0.3262 -1.4065
34LIG H2 270 0.604 2.024 8.997 -3.6723 1.0878 -0.3596
34LIG N1 271 0.610 2.028 9.098 -0.2199 -0.7250 -0.4200
34LIG H3 272 0.682 2.085 9.141 -0.8880 -1.0972 1.2361
35LIG H 273 0.888 1.548 9.032 2.6024 2.1101 0.7966
35LIG C 274 0.825 1.638 8.851 0.0982 0.2519 0.9516
35LIG O 275 0.831 1.647 8.728 -0.2164 0.3034 -0.1109
35LIG N 276 0.904 1.556 8.932 -0.6050 -0.3585 0.0033
35LIG H1 277 0.955 1.486 8.879 1.9344 0.6945 1.0325
35LIG H2 278 0.752 1.684 9.017 -2.7805 -1.6517 -0.3798
35LIG N1 279 0.742 1.716 8.922 0.0305 0.4349 -0.0397
35LIG H3 280 0.667 1.774 8.885 0.1387 2.2056 2.4569
36LIG H 281 0.205 1.688 9.025 -0.5893 1.0681 -0.0282
36LIG C 282 0.267 1.631 8.835 0.2474 0.1902 0.2159
36LIG O 283 0.254 1.631 8.714 -0.7941 0.3576 -0.2313
36LIG N 284 0.180 1.687 8.926 -0.2287 0.3366 -0.1199
36LIG H1 285 0.095 1.734 8.896 -0.8229 -0.0926 0.8241
36LIG H2 286 0.367 1.563 8.998 1.2424 -0.7970 0.0660
36LIG N1 287 0.377 1.573 8.898 0.0704 -0.2688 -0.0054
36LIG H3 288 0.426 1.503 8.843 -0.5728 0.1032 -1.0763
37LIG H 289 0.400 1.566 8.543 -0.0584 -0.8705 -0.5248
37LIG C 290 0.343 1.620 8.362 0.2479 -0.2113 0.8689
37LIG O 291 0.332 1.601 8.241 0.5855 0.0583 -0.3938
37LIG N 292 0.432 1.570 8.447 0.1163 0.0855 -0.4254
37LIG H1 293 0.484 1.491 8.412 -2.9442 -2.0925 -0.2202
37LIG H2 294 0.265 1.708 8.519 -1.1738 0.5158 0.3751
37LIG N1 295 0.257 1.705 8.418 0.1390 0.5598 0.2605
37LIG H3 296 0.183 1.753 8.368 -0.2809 0.0533 0.3847
38LIG H 297 0.973 1.618 8.538 -0.8643 0.2717 -0.0193
38LIG C 298 0.857 1.639 8.373 -0.3610 -0.3490 -0.1691
38LIG O 299 0.842 1.616 8.250 -0.9084 -0.2303 -0.3767
38LIG N 300 0.965 1.584 8.443 0.3837 -0.1095 -0.0055
38LIG H1 301 1.015 1.512 8.392 0.8982 -0.9353 1.6549
38LIG H2 302 0.790 1.729 8.542 -2.4703 2.0547 0.5935
38LIG N1 303 0.784 1.730 8.441 0.3484 -0.5383 0.3244
38LIG H3 304 0.712 1.782 8.392 1.2966 -0.4639 -1.0102
39LIG H 305 0.453 1.891 8.531 0.7231 -1.0898 -0.7860
39LIG C 306 0.555 1.930 8.701 0.6630 0.4146 -0.1871
39LIG O 307 0.560 1.919 8.825 0.4182 0.0374 0.2742
39LIG N 308 0.472 1.855 8.623 -0.4352 -0.5778 -0.3370
39LIG H1 309 0.420 1.781 8.669 1.9534 -0.2500 3.1170
39LIG H2 310 0.640 2.014 8.538 2.0926 3.1625 0.4508
39LIG N1 311 0.632 2.018 8.639 -0.4675 -0.7243 0.5088
39LIG H3 312 0.707 2.066 8.688 -2.3405 1.4518 1.3395
40LIG H 313 0.648 1.392 8.547 -0.8168 1.0738 -0.1802
40LIG C 314 0.560 1.344 8.719 0.6480 0.2633 -0.2529
40LIG O 315 0.555 1.349 8.841 0.6207 0.2832 -0.0767
40LIG N 316 0.651 1.410 8.646 0.0534 -0.5273 0.1097
40LIG H1 317 0.707 1.476 8.698 1.2763 0.0589 -1.9019
40LIG H2 318 0.514 1.228 8.561 1.7431 1.6339 -0.3144
40LIG N1 319 0.475 1.259 8.649 0.3277 -0.9903 0.0480
40LIG H3 320 0.400 1.225 8.708 0.3739 2.4950 2.2748
41LIG H 321 0.065 1.953 9.018 1.3224 0.2030 -0.2067
41LIG C 322 -0.005 1.862 9.186 0.2018 -0.5084 0.9655
41LIG O 323 -0.013 1.850 9.307 0.5850 0.2152 0.0186
41LIG N 324 0.069 1.952 9.119 0.5091 -0.6014 -0.1804
41LIG H1 325 0.129 2.017 9.168 -0.8462 -0.3961 1.2639
41LIG H2 326 -0.067 1.801 9.001 0.0515 0.9954 0.1301
41LIG N1 327 -0.082 1.793 9.101 -0.1576 -0.1347 0.0082
41LIG H3 328 -0.137 1.715 9.134 -1.4548 -0.2635 -2.3746
42LIG H 329 1.042 1.300 9.023 -4.1915 -1.7184 0.0485
42LIG C 330 1.128 1.373 9.194 0.8930 1.0623 0.5168
42LIG O 331 1.127 1.360 9.310 0.0226 -0.3744 -0.4839
42LIG N 332 1.033 1.311 9.123 0.5126 0.1490 0.3637
42LIG H1 333 0.971 1.257 9.181 0.2232 -0.9788 -0.9810
42LIG H2 334 1.231 1.409 9.020 2.1954 -3.2843 1.0389
42LIG N1 335 1.219 1.434 9.118 -0.4551 -0.2543 0.0576
42LIG H3 336 1.292 1.480 9.171 0.1655 -1.3564 0.1842
43LIG H 337 1.040 1.829 8.550 0.2068 0.0992 -0.3943
43LIG C 338 1.134 1.905 8.699 -0.2945 -0.1108 -0.6635
43LIG O 339 1.139 1.920 8.821 -0.2630 -0.0722 -0.3242
43LIG N 340 1.019 1.860 8.644 -0.3487 -0.2175 -0.4138
43LIG H1 341 0.944 1.823 8.702 -0.6205 0.3641 -0.3937
43LIG H2 342 1.219 1.902 8.510 -0.3549 -0.6441 -0.2849
43LIG N1 343 1.232 1.924 8.608 -0.7192 0.3507 -0.4615
43LIG H3 344 1.311 1.982 8.634 -0.1696 -1.0771 1.1502
44LIG H 345 -0.061 1.292 8.529 0.7293 1.3714 0.4280
44LIG C 346 0.012 1.340 8.711 -0.2010 0.4006 0.3417
44LIG O 347 0.002 1.339 8.834 -0.3736 -0.0149 0.2182
44LIG N 348 -0.075 1.282 8.628 0.0250 0.7533 0.2715
44LIG H1 349 -0.155 1.230 8.661 1.0362 -1.4949 -0.6520
44LIG H2 350 0.091 1.407 8.539 0.2520 0.0972 0.0259
44LIG N1 351 0.111 1.392 8.637 -0.8210 0.1131 0.2520
44LIG H3 352 0.169 1.460 8.684 -0.0895 0.6369 -1.3646
45LIG H 353 0.949 2.154 9.007 1.2471 -0.0322 -0.0936
45LIG C 354 0.850 2.214 8.840 1.1634 0.2732 -0.1562
45LIG O 355 0.841 2.213 8.723 -0.4026 -0.6055 0.1411
45LIG N 356 0.947 2.148 8.906 -0.0492 0.4092 -0.1106
45LIG H1 357 0.992 2.066 8.866 -1.8280 -0.5940 -0.1258
45LIG H2 358 0.785 2.309 9.013 -0.2874 0.8572 -0.2700
45LIG N1 359 0.759 2.278 8.920 0.2093 -0.4545 0.0256
45LIG H3 360 0.686 2.320 8.865 1.5540 2.5037 0.4343
46LIG H 361 0.203 2.242 9.018 -1.0125 1.6378 0.2732
46LIG C 362 0.261 2.190 8.842 -0.0599 -0.2159 0.2811
46LIG O 363 0.268 2.203 8.721 0.1728 -0.2244 -0.8386
46LIG N 364 0.172 2.251 8.922 -0.7139 0.2228 0.0329
46LIG H1 365 0.120 2.323 8.873 0.5989 1.8902 1.0318
46LIG H2 366 0.319 2.095 9.017 -0.1176 -1.7736 -1.1618
46LIG N1 367 0.342 2.106 8.919 0.3656 0.7038 -0.8018
46LIG H3 368 0.424 2.068 8.873 -0.0870 0.6264 -1.5612
47LIG H 369 0.831 1.160 8.547 0.7015 0.2728 0.0601
47LIG C 370 0.854 1.062 8.373 0.3362 -0.0926 -0.8275
47LIG O 371 0.866 1.072 8.250 0.2627 0.0680 -0.2193
47LIG N 372 0.809 1.163 8.448 -0.0870 0.4451 0.2426
47LIG H1 373 0.781 1.243 8.393 0.5258 0.4376 -0.0776
47LIG H2 374 0.887 0.943 8.542 0.1107 -1.7715 0.5666
47LIG N1 375 0.889 0.949 8.441 -0.3033 -0.1704 0.6481
47LIG H3 376 0.924 0.875 8.382 -0.7912 -1.0484 1.4653
48LIG H 377 0.340 2.115 8.545 -3.6553 -0.4831 0.6622
48LIG C 378 0.262 2.174 8.365 0.2589 0.2912 -0.1691
48LIG O 379 0.274 2.163 8.244 -0.2694 0.4014 0.2997
48LIG N 380 0.335 2.090 8.447 0.2506 -0.1131 0.3044
48LIG H1 381 0.407 2.030 8.407 -1.3440 -0.9607 -1.3452
48LIG H2 382 0.184 2.265 8.532 -2.8401 1.3157 -0.3210
48LIG N1 383 0.176 2.260 8.431 -0.2483 -0.0849 -0.5101
48LIG H3 384 0.126 2.329 8.376 1.7014 1.0868 -0.8624
49LIG H 385 0.654 1.383 9.967 -0.7437 0.8034 0.2636
49LIG C 386 0.589 1.315 10.142 0.1737 0.1517 -0.4082
49LIG O 387 0.576 1.323 10.266 0.3512 -0.3528 -0.4803
49LIG N 388 0.673 1.396 10.065 0.1890 -0.0416 0.2073
49LIG H1 389 0.727 1.476 10.095 -1.2902 0.9861 0.2104
49LIG H2 390 0.520 1.236 9.967 1.2957 3.7600 1.1181
49LIG N1 391 0.526 1.220 10.067 -0.0404 -0.1538 0.6737
49LIG H3 392 0.464 1.153 10.110 -0.3793 -0.1895 0.1321
50LIG H 393 0.475 1.873 9.950 -0.6993 2.9152 0.2135
50LIG C 394 0.547 1.937 10.119 -0.3593 -0.8334 -0.4071
50LIG O 395 0.562 1.928 10.237 -0.1536 -0.0096 0.4226
50LIG N 396 0.462 1.860 10.049 -0.4640 0.2102 -0.0716
50LIG H1 397 0.432 1.769 10.083 -0.3949 -0.3262 -1.4065
50LIG H2 398 0.604 2.024 9.945 -3.6723 1.0878 -0.3596
50LIG N1 399 0.610 2.028 10.046 -0.2199 -0.7250 -0.4200
50LIG H3 400 0.682 2.085 10.089 -0.8880 -1.0972 1.2361
51LIG H 401 0.888 1.548 9.980 2.6024 2.1101 0.7966
51LIG C 402 0.825 1.638 9.799 0.0982 0.2519 0.9516
51LIG O 403 0.831 1.647 9.676 -0.2164 0.3034 -0.1109
51LIG N 404 0.904 1.556 9.880 -0.6050 -0.3585 0.0033
51LIG H1 405 0.955 1.486 9.827 1.9344 0.6945 1.0325
51LIG H2 406 0.752 1.684 9.965 -2.7805 -1.6517 -0.3798
51LIG N1 407 0.742 1.716 9.870 0.0305 0.4349 -0.0397
51LIG H3 408 0.667 1.774 9.833 0.1387 2.2056 2.4569
52LIG H 409 0.205 1.688 9.973 -0.5893 1.0681 -0.0282
52LIG C 410 0.267 1.631 9.783 0.2474 0.1902 0.2159
52LIG O 411 0.254 1.631 9.662 -0.7941 0.3576 -0.2313
52LIG N 412 0.180 1.687 9.874 -0.2287 0.3366 -0.1199
52LIG H1 413 0.095 1.734 9.844 -0.8229 -0.0926 0.8241
52LIG H2 414 0.367 1.563 9.946 1.2424 -0.7970 0.0660
52LIG N1 415 0.377 1.573 9.846 0.0704 -0.2688 -0.0054
52LIG H3 416 0.426 1.503 9.791 -0.5728 0.1032 -1.0763
53LIG H 417 0.400 1.566 9.491 -0.0584 -0.8705 -0.5248
53LIG C 418 0.343 1.620 9.310 0.2479 -0.2113 0.8689
53LIG O 419 0.332 1.601 9.189 0.5855 0.0583 -0.3938
53LIG N 420 0.432 1.570 9.395 0.1163 0.0855 -0.4254
53LIG H1 421 0.484 1.491 9.360 -2.9442 -2.0925 -0.2202
53LIG H2 422 0.265 1.708 9.467 -1.1738 0.5158 0.3751
53LIG N1 423 0.257 1.705 9.366 0.1390 0.5598 0.2605
53LIG H3 424 0.183 1.753 9.316 -0.2809 0.0533 0.3847
54LIG H 425 0.973 1.618 9.486 -0.8643 0.2717 -0.0193
54LIG C 426 0.857 1.639 9.321 -0.3610 -0.3490 -0.1691
54LIG O 427 0.842 1.616 9.198 -0.9084 -0.2303 -0.3767
54LIG N 428 0.965 1.584 9.391 0.3837 -0.1095 -0.0055
54LIG H1 429 1.015 1.512 9.340 0.8982 -0.9353 1.6549
54LIG H2 430 0.790 1.729 9.490 -2.4703 2.0547 0.5935
54LIG N1 431 0.784 1.730 9.389 0.3484 -0.5383 0.3244
54LIG H3 432 0.712 1.782 9.340 1.2966 -0.4639 -1.0102
55LIG H 433 0.453 1.891 9.479 0.7231 -1.0898 -0.7860
55LIG C 434 0.555 1.930 9.649 0.6630 0.4146 -0.1871
55LIG O 435 0.560 1.919 9.773 0.4182 0.0374 0.2742
55LIG N 436 0.472 1.855 9.571 -0.4352 -0.5778 -0.3370
55LIG H1 437 0.420 1.781 9.617 1.9534 -0.2500 3.1170
55LIG H2 438 0.640 2.014 9.486 2.0926 3.1625 0.4508
55LIG N1 439 0.632 2.018 9.587 -0.4675 -0.7243 0.5088
55LIG H3 440 0.707 2.066 9.636 -2.3405 1.4518 1.3395
56LIG H 441 0.648 1.392 9.495 -0.8168 1.0738 -0.1802
56LIG C 442 0.560 1.344 9.667 0.6480 0.2633 -0.2529
56LIG O 443 0.555 1.349 9.789 0.6207 0.2832 -0.0767
56LIG N 444 0.651 1.410 9.594 0.0534 -0.5273 0.1097
56LIG H1 445 0.707 1.476 9.646 1.2763 0.0589 -1.9019
56LIG H2 446 0.514 1.228 9.509 1.7431 1.6339 -0.3144
56LIG N1 447 0.475 1.259 9.597 0.3277 -0.9903 0.0480
56LIG H3 448 0.400 1.225 9.656 0.3739 2.4950 2.2748
57LIG H 449 0.065 1.953 9.966 1.3224 0.2030 -0.2067
57LIG C 450 -0.005 1.862 10.134 0.2018 -0.5084 0.9655
57LIG O 451 -0.013 1.850 10.255 0.5850 0.2152 0.0186
57LIG N 452 0.069 1.952 10.067 0.5091 -0.6014 -0.1804
57LIG H1 453 0.129 2.017 10.116 -0.8462 -0.3961 1.2639
57LIG H2 454 -0.067 1.801 9.949 0.0515 0.9954 0.1301
57LIG N1 455 -0.082 1.793 10.049 -0.1576 -0.1347 0.0082
57LIG H3 456 -0.137 1.715 10.082 -1.4548 -0.2635 -2.3746
58LIG H 457 1.042 1.300 9.971 -4.1915 -1.7184 0.0485
58LIG C 458 1.128 1.373 10.142 0.8930 1.0623 0.5168
58LIG O 459 1.127 1.360 10.258 0.0226 -0.3744 -0.4839
58LIG N 460 1.033 1.311 10.071 0.5126 0.1490 0.3637
58LIG H1 461 0.971 1.257 10.129 0.2232 -0.9788 -0.9810
58LIG H2 462 1.231 1.409 9.968 2.1954 -3.2843 1.0389
58LIG N1 463 1.219 1.434 10.066 -0.4551 -0.2543 0.0576
58LIG H3 464 1.292 1.480 10.119 0.1655 -1.3564 0.1842
59LIG H 465 1.040 1.829 9.498 0.2068 0.0992 -0.3943
59LIG C 466 1.134 1.905 9.647 -0.2945 -0.1108 -0.6635
59LIG O 467 1.139 1.920 9.769 -0.2630 -0.0722 -0.3242
59LIG N 468 1.019 1.860 9.592 -0.3487 -0.2175 -0.4138
59LIG H1 469 0.944 1.823 9.650 -0.6205 0.3641 -0.3937
59LIG H2 470 1.219 1.902 9.458 -0.3549 -0.6441 -0.2849
59LIG N1 471 1.232 1.924 9.556 -0.7192 0.3507 -0.4615
59LIG H3 472 1.311 1.982 9.582 -0.1696 -1.0771 1.1502
60LIG H 473 -0.061 1.292 9.477 0.7293 1.3714 0.4280
60LIG C 474 0.012 1.340 9.659 -0.2010 0.4006 0.3417
60LIG O 475 0.002 1.339 9.782 -0.3736 -0.0149 0.2182
60LIG N 476 -0.075 1.282 9.576 0.0250 0.7533 0.2715
60LIG H1 477 -0.155 1.230 9.609 1.0362 -1.4949 -0.6520
60LIG H2 478 0.091 1.407 9.487 0.2520 0.0972 0.0259
60LIG N1 479 0.111 1.392 9.585 -0.8210 0.1131 0.2520
60LIG H3 480 0.169 1.460 9.632 -0.0895 0.6369 -1.3646
61LIG H 481 0.949 2.154 9.955 1.2471 -0.0322 -0.0936
61LIG C 482 0.850 2.214 9.788 1.1634 0.2732 -0.1562
61LIG O 483 0.841 2.213 9.671 -0.4026 -0.6055 0.1411
61LIG N 484 0.947 2.148 9.854 -0.0492 0.4092 -0.1106
61LIG H1 485 0.992 2.066 9.814 -1.8280 -0.5940 -0.1258
61LIG H2 486 0.785 2.309 9.961 -0.2874 0.8572 -0.2700
61LIG N1 487 0.759 2.278 9.868 0.2093 -0.4545 0.0256
61LIG H3 488 0.686 2.320 9.813 1.5540 2.5037 0.4343
62LIG H 489 0.203 2.242 9.966 -1.0125 1.6378 0.2732
62LIG C 490 0.261 2.190 9.790 -0.0599 -0.2159 0.2811
62LIG O 491 0.268 2.203 9.669 0.1728 -0.2244 -0.8386
62LIG N 492 0.172 2.251 9.870 -0.7139 0.2228 0.0329
62LIG H1 493 0.120 2.323 9.821 0.5989 1.8902 1.0318
62LIG H2 494 0.319 2.095 9.965 -0.1176 -1.7736 -1.1618
62LIG N1 495 0.342 2.106 9.867 0.3656 0.7038 -0.8018
62LIG H3 496 0.424 2.068 9.821 -0.0870 0.6264 -1.5612
63LIG H 497 0.831 1.160 9.495 0.7015 0.2728 0.0601
63LIG C 498 0.854 1.062 9.321 0.3362 -0.0926 -0.8275
63LIG O 499 0.866 1.072 9.198 0.2627 0.0680 -0.2193
63LIG N 500 0.809 1.163 9.396 -0.0870 0.4451 0.2426
63LIG H1 501 0.781 1.243 9.341 0.5258 0.4376 -0.0776
63LIG H2 502 0.887 0.943 9.490 0.1107 -1.7715 0.5666
63LIG N1 503 0.889 0.949 9.389 -0.3033 -0.1704 0.6481
63LIG H3 504 0.924 0.875 9.330 -0.7912 -1.0484 1.4653
64LIG H 505 0.340 2.115 9.493 -3.6553 -0.4831 0.6622
64LIG C 506 0.262 2.174 9.313 0.2589 0.2912 -0.1691
64LIG O 507 0.274 2.163 9.192 -0.2694 0.4014 0.2997
64LIG N 508 0.335 2.090 9.395 0.2506 -0.1131 0.3044
64LIG H1 509 0.407 2.030 9.355 -1.3440 -0.9607 -1.3452
64LIG H2 510 0.184 2.265 9.480 -2.8401 1.3157 -0.3210
64LIG N1 511 0.176 2.260 9.379 -0.2483 -0.0849 -0.5101
64LIG H3 512 0.126 2.329 9.324 1.7014 1.0868 -0.8624
65LIG H 513 1.786 0.251 9.019 -0.7437 0.8034 0.2636
65LIG C 514 1.721 0.183 9.194 0.1737 0.1517 -0.4082
65LIG O 515 1.708 0.191 9.318 0.3512 -0.3528 -0.4803
65LIG N 516 1.805 0.264 9.117 0.1890 -0.0416 0.2073
65LIG H1 517 1.859 0.344 9.147 -1.2902 0.9861 0.2104
65LIG H2 518 1.652 0.104 9.019 1.2957 3.7600 1.1181
65LIG N1 519 1.658 0.088 9.119 -0.0404 -0.1538 0.6737
65LIG H3 520 1.596 0.021 9.162 -0.3793 -0.1895 0.1321
66LIG H 521 1.607 0.741 9.002 -0.6993 2.9152 0.2135
66LIG C 522 1.679 0.805 9.171 -0.3593 -0.8334 -0.4071
66LIG O 523 1.694 0.796 9.289 -0.1536 -0.0096 0.4226
66LIG N 524 1.594 0.728 9.101 -0.4640 0.2102 -0.0716
66LIG H1 525 1.564 0.637 9.135 -0.3949 -0.3262 -1.4065
66LIG H2 526 1.736 0.892 8.997 -3.6723 1.0878 -0.3596
66LIG N1 527 1.742 0.896 9.098 -0.2199 -0.7250 -0.4200
66LIG H3 528 1.814 0.953 9.141 -0.8880 -1.0972 1.2361
67LIG H 529 2.020 0.416 9.032 2.6024 2.1101 0.7966
67LIG C 530 1.957 0.506 8.851 0.0982 0.2519 0.9516
67LIG O 531 1.963 0.515 8.728 -0.2164 0.3034 -0.1109
67LIG N 532 2.036 0.424 8.932 -0.6050 -0.3585 0.0033
67LIG H1 533 2.087 0.354 8.879 1.9344 0.6945 1.0325
67LIG H2 534 1.884 0.552 9.017 -2.7805 -1.6517 -0.3798
67LIG N1 535 1.874 0.584 8.922 0.0305 0.4349 -0.0397
67LIG H3 536 1.799 0.642 8.885 0.1387 2.2056 2.4569
68LIG H 537 1.337 0.556 9.025 -0.5893 1.0681 -0.0282
68LIG C 538 1.399 0.499 8.835 0.2474 0.1902 0.2159
68LIG O 539 1.386 0.499 8.714 -0.7941 0.3576 -0.2313
68LIG N 540 1.312 0.555 8.926 -0.2287 0.3366 -0.1199
68LIG H1 541 1.227 0.602 8.896 -0.8229 -0.0926 0.8241
68LIG H2 542 1.499 0.431 8.998 1.2424 -0.7970 0.0660
68LIG N1 543 1.509 0.441 8.898 0.0704 -0.2688 -0.0054
68LIG H3 544 1.558 0.371 8.843 -0.5728 0.1032 -1.0763
69LIG H 545 1.532 0.434 8.543 -0.0584 -0.8705 -0.5248
69LIG C 546 1.475 0.488 8.362 0.2479 -0.2113 0.8689
69LIG O 547 1.464 0.469 8.241 0.5855 0.0583 -0.3938
69LIG N 548 1.564 0.438 8.447 0.1163 0.0855 -0.4254
69LIG H1 549 1.616 0.359 8.412 -2.9442 -2.0925 -0.2202
69LIG H2 550 1.397 0.576 8.519 -1.1738 0.5158 0.3751
69LIG N1 551 1.389 0.573 8.418 0.1390 0.5598 0.2605
69LIG H3 552 1.315 0.621 8.368 -0.2809 0.0533 0.3847
70LIG H 553 2.105 0.486 8.538 -0.8643 0.2717 -0.0193
70LIG C 554 1.989 0.507 8.373 -0.3610 -0.3490 -0.1691
70LIG O 555 1.974 0.484 8.250 -0.9084 -0.2303 -0.3767
70LIG N 556 2.097 0.452 8.443 0.3837 -0.1095 -0.0055
70LIG H1 557 2.147 0.380 8.392 0.8982 -0.9353 1.6549
70LIG H2 558 1.922 0.597 8.542 -2.4703 2.0547 0.5935
70LIG N1 559 1.916 0.598 8.441 0.3484 -0.5383 0.3244
70LIG H3 560 1.844 0.650 8.392 1.2966 -0.4639 -1.0102
71LIG H 561 1.585 0.759 8.531 0.7231 -1.0898 -0.7860
71LIG C 562 1.687 0.798 8.701 0.6630 0.4146 -0.1871
71LIG O 563 1.692 0.787 8.825 0.4182 0.0374 0.2742
71LIG N 564 1.604 0.723 8.623 -0.4352 -0.5778 -0.3370
71LIG H1 565 1.552 0.649 8.669 1.9534 -0.2500 3.1170
71LIG H2 566 1.772 0.882 8.538 2.0926 3.1625 0.4508
71LIG N1 567 1.764 0.886 8.639 -0.4675 -0.7243 0.5088
71LIG H3 568 1.839 0.934 8.688 -2.3405 1.4518 1.3395
72LIG H 569 1.780 0.260 8.547 -0.8168 1.0738 -0.1802
72LIG C 570 1.692 0.212 8.719 0.6480 0.2633 -0.2529
72LIG O 571 1.687 0.217 8.841 0.6207 0.2832 -0.0767
72LIG N 572 1.783 0.278 8.646 0.0534 -0.5273 0.1097
72LIG H1 573 1.839 0.344 8.698 1.2763 0.0589 -1.9019
72LIG H2 574 1.646 0.096 8.561 1.7431 1.6339 -0.3144
72LIG N1 575 1.607 0.127 8.649 0.3277 -0.9903 0.0480
72LIG H3 576 1.532 0.093 8.708 0.3739 2.4950 2.2748
73LIG H 577 1.197 0.821 9.018 1.3224 0.2030 -0.2067
73LIG C 578 1.127 0.730 9.186 0.2018 -0.5084 0.9655
73LIG O 579 1.119 0.718 9.307 0.5850 0.2152 0.0186
73LIG N 580 1.201 0.820 9.119 0.5091 -0.6014 -0.1804
73LIG H1 581 1.261 0.885 9.168 -0.8462 -0.3961 1.2639
73LIG H2 582 1.065 0.669 9.001 0.0515 0.9954 0.1301
73LIG N1 583 1.050 0.661 9.101 -0.1576 -0.1347 0.0082
73LIG H3 584 0.995 0.583 9.134 -1.4548 -0.2635 -2.3746
74LIG H 585 2.174 0.168 9.023 -4.1915 -1.7184 0.0485
74LIG C 586 2.260 0.241 9.194 0.8930 1.0623 0.5168
74LIG O 587 2.259 0.228 9.310 0.0226 -0.3744 -0.4839
74LIG N 588 2.165 0.179 9.123 0.5126 0.1490 0.3637
74LIG H1 589 2.103 0.125 9.181 0.2232 -0.9788 -0.9810
74LIG H2 590 2.363 0.277 9.020 2.1954 -3.2843 1.0389
74LIG N1 591 2.351 0.302 9.118 -0.4551 -0.2543 0.0576
74LIG H3 592 2.424 0.348 9.171 0.1655 -1.3564 0.1842
75LIG H 593 2.172 0.697 8.550 0.2068 0.0992 -0.3943
75LIG C 594 2.266 0.773 8.699 -0.2945 -0.1108 -0.6635
75LIG O 595 2.271 0.788 8.821 -0.2630 -0.0722 -0.3242
75LIG N 596 2.151 0.728 8.644 -0.3487 -0.2175 -0.4138
75LIG H1 597 2.076 0.691 8.702 -0.6205 0.3641 -0.3937
75LIG H2 598 2.351 0.770 8.510 -0.3549 -0.6441 -0.2849
75LIG N1 599 2.364 0.792 8.608 -0.7192 0.3507 -0.4615
75LIG H3 600 2.443 0.850 8.634 -0.1696 -1.0771 1.1502
76LIG H 601 1.071 0.160 8.529 0.7293 1.3714 0.4280
76LIG C 602 1.144 0.208 8.711 -0.2010 0.4006 0.3417
76LIG O 603 1.134 0.207 8.834 -0.3736 -0.0149 0.2182
76LIG N 604 1.057 0.150 8.628 0.0250 0.7533 0.2715
76LIG H1 605 0.977 0.098 8.661 1.0362 -1.4949 -0.6520
76LIG H2 606 1.223 0.275 8.539 0.2520 0.0972 0.0259
76LIG N1 607 1.243 0.260 8.637 -0.8210 0.1131 0.2520
76LIG H3 608 1.301 0.328 8.684 -0.0895 0.6369 -1.3646
77LIG H 609 2.081 1.022 9.007 1.2471 -0.0322 -0.0936
77LIG C 610 1.982 1.082 8.840 1.1634 0.2732 -0.1562
77LIG O 611 1.973 1.081 8.723 -0.4026 -0.6055 0.1411
77LIG N 612 2.079 1.016 8.906 -0.0492 0.4092 -0.1106
77LIG H1 613 2.124 0.934 8.866 -1.8280 -0.5940 -0.1258
77LIG H2 614 1.917 1.177 9.013 -0.2874 0.8572 -0.2700
77LIG N1 615 1.891 1.146 8.920 0.2093 -0.4545 0.0256
77LIG H3 616 1.818 1.188 8.865 1.5540 2.5037 0.4343
78LIG H 617 1.335 1.110 9.018 -1.0125 1.6378 0.2732
78LIG C 618 1.393 1.058 8.842 -0.0599 -0.2159 0.2811
78LIG O 619 1.400 1.071 8.721 0.1728 -0.2244 -0.8386
78LIG N 620 1.304 1.119 8.922 -0.7139 0.2228 0.0329
78LIG H1 621 1.252 1.191 8.873 0.5989 1.8902 1.0318
78LIG H2 622 1.451 0.963 9.017 -0.1176 -1.7736 -1.1618
78LIG N1 623 1.474 0.974 8.919 0.3656 0.7038 -0.8018
78LIG H3 624 1.556 0.936 8.873 -0.0870 0.6264 -1.5612
79LIG H 625 1.963 0.028 8.547 0.7015 0.2728 0.0601
79LIG C 626 1.986 -0.070 8.373 0.3362 -0.0926 -0.8275
79LIG O 627 1.998 -0.060 8.250 0.2627 0.0680 -0.2193
79LIG N 628 1.941 0.031 8.448 -0.0870 0.4451 0.2426
79LIG H1 629 1.913 0.111 8.393 0.5258 0.4376 -0.0776
79LIG H2 630 2.019 -0.189 8.542 0.1107 -1.7715 0.5666
79LIG N1 631 2.021 -0.183 8.441 -0.3033 -0.1704 0.6481
79LIG H3 632 2.056 -0.257 8.382 -0.7912 -1.0484 1.4653
80LIG H 633 1.472 0.983 8.545 -3.6553 -0.4831 0.6622
80LIG C 634 1.394 1.042 8.365 0.2589 0.2912 -0.1691
80LIG O 635 1.406 1.031 8.244 -0.2694 0.4014 0.2997
80LIG N 636 1.467 0.958 8.447 0.2506 -0.1131 0.3044
80LIG H1 637 1.539 0.898 8.407 -1.3440 -0.9607 -1.3452
80LIG H2 638 1.316 1.133 8.532 -2.8401 1.3157 -0.3210
80LIG N1 639 1.308 1.128 8.431 -0.2483 -0.0849 -0.5101
80LIG H3 640 1.258 1.197 8.376 1.7014 1.0868 -0.8624
81LIG H 641 1.786 0.251 9.967 -0.7437 0.8034 0.2636
81LIG C 642 1.721 0.183 10.142 0.1737 0.1517 -0.4082
81LIG O 643 1.708 0.191 10.266 0.3512 -0.3528 -0.4803
81LIG N 644 1.805 0.264 10.065 0.1890 -0.0416 0.2073
81LIG H1 645 1.859 0.344 10.095 -1.2902 0.9861 0.2104
81LIG H2 646 1.652 0.104 9.967 1.2957 3.7600 1.1181
81LIG N1 647 1.658 0.088 10.067 -0.0404 -0.1538 0.6737
81LIG H3 648 1.596 0.021 10.110 -0.3793 -0.1895 0.1321
82LIG H 649 1.607 0.741 9.950 -0.6993 2.9152 0.2135
82LIG C 650 1.679 0.805 10.119 -0.3593 -0.8334 -0.4071
82LIG O 651 1.694 0.796 10.237 -0.1536 -0.0096 0.4226
82LIG N 652 1.594 0.728 10.049 -0.4640 0.2102 -0.0716
82LIG H1 653 1.564 0.637 10.083 -0.3949 -0.3262 -1.4065
82LIG H2 654 1.736 0.892 9.945 -3.6723 1.0878 -0.3596
82LIG N1 655 1.742 0.896 10.046 -0.2199 -0.7250 -0.4200
82LIG H3 656 1.814 0.953 10.089 -0.8880 -1.0972 1.2361
83LIG H 657 2.020 0.416 9.980 2.6024 2.1101 0.7966
83LIG C 658 1.957 0.506 9.799 0.0982 0.2519 0.9516
83LIG O 659 1.963 0.515 9.676 -0.2164 0.3034 -0.1109
83LIG N 660 2.036 0.424 9.880 -0.6050 -0.3585 0.0033
83LIG H1 661 2.087 0.354 9.827 1.9344 0.6945 1.0325
83LIG H2 662 1.884 0.552 9.965 -2.7805 -1.6517 -0.3798
83LIG N1 663 1.874 0.584 9.870 0.0305 0.4349 -0.0397
83LIG H3 664 1.799 0.642 9.833 0.1387 2.2056 2.4569
84LIG H 665 1.337 0.556 9.973 -0.5893 1.0681 -0.0282
84LIG C 666 1.399 0.499 9.783 0.2474 0.1902 0.2159
84LIG O 667 1.386 0.499 9.662 -0.7941 0.3576 -0.2313
84LIG N 668 1.312 0.555 9.874 -0.2287 0.3366 -0.1199
84LIG H1 669 1.227 0.602 9.844 -0.8229 -0.0926 0.8241
84LIG H2 670 1.499 0.431 9.946 1.2424 -0.7970 0.0660
84LIG N1 671 1.509 0.441 9.846 0.0704 -0.2688 -0.0054
84LIG H3 672 1.558 0.371 9.791 -0.5728 0.1032 -1.0763
85LIG H 673 1.532 0.434 9.491 -0.0584 -0.8705 -0.5248
85LIG C 674 1.475 0.488 9.310 0.2479 -0.2113 0.8689
85LIG O 675 1.464 0.469 9.189 0.5855 0.0583 -0.3938
85LIG N 676 1.564 0.438 9.395 0.1163 0.0855 -0.4254
85LIG H1 677 1.616 0.359 9.360 -2.9442 -2.0925 -0.2202
85LIG H2 678 1.397 0.576 9.467 -1.1738 0.5158 0.3751
85LIG N1 679 1.389 0.573 9.366 0.1390 0.5598 0.2605
85LIG H3 680 1.315 0.621 9.316 -0.2809 0.0533 0.3847
86LIG H 681 2.105 0.486 9.486 -0.8643 0.2717 -0.0193
86LIG C 682 1.989 0.507 9.321 -0.3610 -0.3490 -0.1691
86LIG O 683 1.974 0.484 9.198 -0.9084 -0.2303 -0.3767
86LIG N 684 2.097 0.452 9.391 0.3837 -0.1095 -0.0055
86LIG H1 685 2.147 0.380 9.340 0.8982 -0.9353 1.6549
86LIG H2 686 1.922 0.597 9.490 -2.4703 2.0547 0.5935
86LIG N1 687 1.916 0.598 9.389 0.3484 -0.5383 0.3244
86LIG H3 688 1.844 0.650 9.340 1.2966 -0.4639 -1.0102
87LIG H 689 1.585 0.759 9.479 0.7231 -1.0898 -0.7860
87LIG C 690 1.687 0.798 9.649 0.6630 0.4146 -0.1871
87LIG O 691 1.692 0.787 9.773 0.4182 0.0374 0.2742
87LIG N 692 1.604 0.723 9.571 -0.4352 -0.5778 -0.3370
87LIG H1 693 1.552 0.649 9.617 1.9534 -0.2500 3.1170
87LIG H2 694 1.772 0.882 9.486 2.0926 3.1625 0.4508
87LIG N1 695 1.764 0.886 9.587 -0.4675 -0.7243 0.5088
87LIG H3 696 1.839 0.934 9.636 -2.3405 1.4518 1.3395
88LIG H 697 1.780 0.260 9.495 -0.8168 1.0738 -0.1802
88LIG C 698 1.692 0.212 9.667 0.6480 0.2633 -0.2529
88LIG O 699 1.687 0.217 9.789 0.6207 0.2832 -0.0767
88LIG N 700 1.783 0.278 9.594 0.0534 -0.5273 0.1097
88LIG H1 701 1.839 0.344 9.646 1.2763 0.0589 -1.9019
88LIG H2 702 1.646 0.096 9.509 1.7431 1.6339 -0.3144
88LIG N1 703 1.607 0.127 9.597 0.3277 -0.9903 0.0480
88LIG H3 704 1.532 0.093 9.656 0.3739 2.4950 2.2748
89LIG H 705 1.197 0.821 9.966 1.3224 0.2030 -0.2067
89LIG C 706 1.127 0.730 10.134 0.2018 -0.5084 0.9655
89LIG O 707 1.119 0.718 10.255 0.5850 0.2152 0.0186
89LIG N 708 1.201 0.820 10.067 0.5091 -0.6014 -0.1804
89LIG H1 709 1.261 0.885 10.116 -0.8462 -0.3961 1.2639
89LIG H2 710 1.065 0.669 9.949 0.0515 0.9954 0.1301
89LIG N1 711 1.050 0.661 10.049 -0.1576 -0.1347 0.0082
89LIG H3 712 0.995 0.583 10.082 -1.4548 -0.2635 -2.3746
90LIG H 713 2.174 0.168 9.971 -4.1915 -1.7184 0.0485
90LIG C 714 2.260 0.241 10.142 0.8930 1.0623 0.5168
90LIG O 715 2.259 0.228 10.258 0.0226 -0.3744 -0.4839
90LIG N 716 2.165 0.179 10.071 0.5126 0.1490 0.3637
90LIG H1 717 2.103 0.125 10.129 0.2232 -0.9788 -0.9810
90LIG H2 718 2.363 0.277 9.968 2.1954 -3.2843 1.0389
90LIG N1 719 2.351 0.302 10.066 -0.4551 -0.2543 0.0576
90LIG H3 720 2.424 0.348 10.119 0.1655 -1.3564 0.1842
91LIG H 721 2.172 0.697 9.498 0.2068 0.0992 -0.3943
91LIG C 722 2.266 0.773 9.647 -0.2945 -0.1108 -0.6635
91LIG O 723 2.271 0.788 9.769 -0.2630 -0.0722 -0.3242
91LIG N 724 2.151 0.728 9.592 -0.3487 -0.2175 -0.4138
91LIG H1 725 2.076 0.691 9.650 -0.6205 0.3641 -0.3937
91LIG H2 726 2.351 0.770 9.458 -0.3549 -0.6441 -0.2849
91LIG N1 727 2.364 0.792 9.556 -0.7192 0.3507 -0.4615
91LIG H3 728 2.443 0.850 9.582 -0.1696 -1.0771 1.1502
92LIG H 729 1.071 0.160 9.477 0.7293 1.3714 0.4280
92LIG C 730 1.144 0.208 9.659 -0.2010 0.4006 0.3417
92LIG O 731 1.134 0.207 9.782 -0.3736 -0.0149 0.2182
92LIG N 732 1.057 0.150 9.576 0.0250 0.7533 0.2715
92LIG H1 733 0.977 0.098 9.609 1.0362 -1.4949 -0.6520
92LIG H2 734 1.223 0.275 9.487 0.2520 0.0972 0.0259
92LIG N1 735 1.243 0.260 9.585 -0.8210 0.1131 0.2520
92LIG H3 736 1.301 0.328 9.632 -0.0895 0.6369 -1.3646
93LIG H 737 2.081 1.022 9.955 1.2471 -0.0322 -0.0936
93LIG C 738 1.982 1.082 9.788 1.1634 0.2732 -0.1562
93LIG O 739 1.973 1.081 9.671 -0.4026 -0.6055 0.1411
93LIG N 740 2.079 1.016 9.854 -0.0492 0.4092 -0.1106
93LIG H1 741 2.124 0.934 9.814 -1.8280 -0.5940 -0.1258
93LIG H2 742 1.917 1.177 9.961 -0.2874 0.8572 -0.2700
93LIG N1 743 1.891 1.146 9.868 0.2093 -0.4545 0.0256
93LIG H3 744 1.818 1.188 9.813 1.5540 2.5037 0.4343
94LIG H 745 1.335 1.110 9.966 -1.0125 1.6378 0.2732
94LIG C 746 1.393 1.058 9.790 -0.0599 -0.2159 0.2811
94LIG O 747 1.400 1.071 9.669 0.1728 -0.2244 -0.8386
94LIG N 748 1.304 1.119 9.870 -0.7139 0.2228 0.0329
94LIG H1 749 1.252 1.191 9.821 0.5989 1.8902 1.0318
94LIG H2 750 1.451 0.963 9.965 -0.1176 -1.7736 -1.1618
94LIG N1 751 1.474 0.974 9.867 0.3656 0.7038 -0.8018
94LIG H3 752 1.556 0.936 9.821 -0.0870 0.6264 -1.5612
95LIG H 753 1.963 0.028 9.495 0.7015 0.2728 0.0601
95LIG C 754 1.986 -0.070 9.321 0.3362 -0.0926 -0.8275
95LIG O 755 1.998 -0.060 9.198 0.2627 0.0680 -0.2193
95LIG N 756 1.941 0.031 9.396 -0.0870 0.4451 0.2426
95LIG H1 757 1.913 0.111 9.341 0.5258 0.4376 -0.0776
95LIG H2 758 2.019 -0.189 9.490 0.1107 -1.7715 0.5666
95LIG N1 759 2.021 -0.183 9.389 -0.3033 -0.1704 0.6481
95LIG H3 760 2.056 -0.257 9.330 -0.7912 -1.0484 1.4653
96LIG H 761 1.472 0.983 9.493 -3.6553 -0.4831 0.6622
96LIG C 762 1.394 1.042 9.313 0.2589 0.2912 -0.1691
96LIG O 763 1.406 1.031 9.192 -0.2694 0.4014 0.2997
96LIG N 764 1.467 0.958 9.395 0.2506 -0.1131 0.3044
96LIG H1 765 1.539 0.898 9.355 -1.3440 -0.9607 -1.3452
96LIG H2 766 1.316 1.133 9.480 -2.8401 1.3157 -0.3210
96LIG N1 767 1.308 1.128 9.379 -0.2483 -0.0849 -0.5101
96LIG H3 768 1.258 1.197 9.324 1.7014 1.0868 -0.8624
97LIG H 769 1.786 1.383 9.019 -0.7437 0.8034 0.2636
97LIG C 770 1.721 1.315 9.194 0.1737 0.1517 -0.4082
97LIG O 771 1.708 1.323 9.318 0.3512 -0.3528 -0.4803
97LIG N 772 1.805 1.396 9.117 0.1890 -0.0416 0.2073
97LIG H1 773 1.859 1.476 9.147 -1.2902 0.9861 0.2104
97LIG H2 774 1.652 1.236 9.019 1.2957 3.7600 1.1181
97LIG N1 775 1.658 1.220 9.119 -0.0404 -0.1538 0.6737
97LIG H3 776 1.596 1.153 9.162 -0.3793 -0.1895 0.1321
98LIG H 777 1.607 1.873 9.002 -0.6993 2.9152 0.2135
98LIG C 778 1.679 1.937 9.171 -0.3593 -0.8334 -0.4071
98LIG O 779 1.694 1.928 9.289 -0.1536 -0.0096 0.4226
98LIG N 780 1.594 1.860 9.101 -0.4640 0.2102 -0.0716
98LIG H1 781 1.564 1.769 9.135 -0.3949 -0.3262 -1.4065
98LIG H2 782 1.736 2.024 8.997 -3.6723 1.0878 -0.3596
98LIG N1 783 1.742 2.028 9.098 -0.2199 -0.7250 -0.4200
98LIG H3 784 1.814 2.085 9.141 -0.8880 -1.0972 1.2361
99LIG H 785 2.020 1.548 9.032 2.6024 2.1101 0.7966
99LIG C 786 1.957 1.638 8.851 0.0982 0.2519 0.9516
99LIG O 787 1.963 1.647 8.728 -0.2164 0.3034 -0.1109
99LIG N 788 2.036 1.556 8.932 -0.6050 -0.3585 0.0033
99LIG H1 789 2.087 1.486 8.879 1.9344 0.6945 1.0325
99LIG H2 790 1.884 1.684 9.017 -2.7805 -1.6517 -0.3798
99LIG N1 791 1.874 1.716 8.922 0.0305 0.4349 -0.0397
99LIG H3 792 1.799 1.774 8.885 0.1387 2.2056 2.4569
100LIG H 793 1.337 1.688 9.025 -0.5893 1.0681 -0.0282
100LIG C 794 1.399 1.631 8.835 0.2474 0.1902 0.2159
100LIG O 795 1.386 1.631 8.714 -0.7941 0.3576 -0.2313
100LIG N 796 1.312 1.687 8.926 -0.2287 0.3366 -0.1199
100LIG H1 797 1.227 1.734 8.896 -0.8229 -0.0926 0.8241
100LIG H2 798 1.499 1.563 8.998 1.2424 -0.7970 0.0660
100LIG N1 799 1.509 1.573 8.898 0.0704 -0.2688 -0.0054
100LIG H3 800 1.558 1.503 8.843 -0.5728 0.1032 -1.0763
101LIG H 801 1.532 1.566 8.543 -0.0584 -0.8705 -0.5248
101LIG C 802 1.475 1.620 8.362 0.2479 -0.2113 0.8689
101LIG O 803 1.464 1.601 8.241 0.5855 0.0583 -0.3938
101LIG N 804 1.564 1.570 8.447 0.1163 0.0855 -0.4254
101LIG H1 805 1.616 1.491 8.412 -2.9442 -2.0925 -0.2202
101LIG H2 806 1.397 1.708 8.519 -1.1738 0.5158 0.3751
101LIG N1 807 1.389 1.705 8.418 0.1390 0.5598 0.2605
101LIG H3 808 1.315 1.753 8.368 -0.2809 0.0533 0.3847
102LIG H 809 2.105 1.618 8.538 -0.8643 0.2717 -0.0193
102LIG C 810 1.989 1.639 8.373 -0.3610 -0.3490 -0.1691
102LIG O 811 1.974 1.616 8.250 -0.9084 -0.2303 -0.3767
102LIG N 812 2.097 1.584 8.443 0.3837 -0.1095 -0.0055
102LIG H1 813 2.147 1.512 8.392 0.8982 -0.9353 1.6549
102LIG H2 814 1.922 1.729 8.542 -2.4703 2.0547 0.5935
102LIG N1 815 1.916 1.730 8.441 0.3484 -0.5383 0.3244
102LIG H3 816 1.844 1.782 8.392 1.2966 -0.4639 -1.0102
103LIG H 817 1.585 1.891 8.531 0.7231 -1.0898 -0.7860
103LIG C 818 1.687 1.930 8.701 0.6630 0.4146 -0.1871
103LIG O 819 1.692 1.919 8.825 0.4182 0.0374 0.2742
103LIG N 820 1.604 1.855 8.623 -0.4352 -0.5778 -0.3370
103LIG H1 821 1.552 1.781 8.669 1.9534 -0.2500 3.1170
103LIG H2 822 1.772 2.014 8.538 2.0926 3.1625 0.4508
103LIG N1 823 1.764 2.018 8.639 -0.4675 -0.7243 0.5088
103LIG H3 824 1.839 2.066 8.688 -2.3405 1.4518 1.3395
104LIG H 825 1.780 1.392 8.547 -0.8168 1.0738 -0.1802
104LIG C 826 1.692 1.344 8.719 0.6480 0.2633 -0.2529
104LIG O 827 1.687 1.349 8.841 0.6207 0.2832 -0.0767
104LIG N 828 1.783 1.410 8.646 0.0534 -0.5273 0.1097
104LIG H1 829 1.839 1.476 8.698 1.2763 0.0589 -1.9019
104LIG H2 830 1.646 1.228 8.561 1.7431 1.6339 -0.3144
104LIG N1 831 1.607 1.259 8.649 0.3277 -0.9903 0.0480
104LIG H3 832 1.532 1.225 8.708 0.3739 2.4950 2.2748
105LIG H 833 1.197 1.953 9.018 1.3224 0.2030 -0.2067
105LIG C 834 1.127 1.862 9.186 0.2018 -0.5084 0.9655
105LIG O 835 1.119 1.850 9.307 0.5850 0.2152 0.0186
105LIG N 836 1.201 1.952 9.119 0.5091 -0.6014 -0.1804
105LIG H1 837 1.261 2.017 9.168 -0.8462 -0.3961 1.2639
105LIG H2 838 1.065 1.801 9.001 0.0515 0.9954 0.1301
105LIG N1 839 1.050 1.793 9.101 -0.1576 -0.1347 0.0082
105LIG H3 840 0.995 1.715 9.134 -1.4548 -0.2635 -2.3746
106LIG H 841 2.174 1.300 9.023 -4.1915 -1.7184 0.0485
106LIG C 842 2.260 1.373 9.194 0.8930 1.0623 0.5168
106LIG O 843 2.259 1.360 9.310 0.0226 -0.3744 -0.4839
106LIG N 844 2.165 1.311 9.123 0.5126 0.1490 0.3637
106LIG H1 845 2.103 1.257 9.181 0.2232 -0.9788 -0.9810
106LIG H2 846 2.363 1.409 9.020 2.1954 -3.2843 1.0389
106LIG N1 847 2.351 1.434 9.118 -0.4551 -0.2543 0.0576
106LIG H3 848 2.424 1.480 9.171 0.1655 -1.3564 0.1842
107LIG H 849 2.172 1.829 8.550 0.2068 0.0992 -0.3943
107LIG C 850 2.266 1.905 8.699 -0.2945 -0.1108 -0.6635
107LIG O 851 2.271 1.920 8.821 -0.2630 -0.0722 -0.3242
107LIG N 852 2.151 1.860 8.644 -0.3487 -0.2175 -0.4138
107LIG H1 853 2.076 1.823 8.702 -0.6205 0.3641 -0.3937
107LIG H2 854 2.351 1.902 8.510 -0.3549 -0.6441 -0.2849
107LIG N1 855 2.364 1.924 8.608 -0.7192 0.3507 -0.4615
107LIG H3 856 2.443 1.982 8.634 -0.1696 -1.0771 1.1502
108LIG H 857 1.071 1.292 8.529 0.7293 1.3714 0.4280
108LIG C 858 1.144 1.340 8.711 -0.2010 0.4006 0.3417
108LIG O 859 1.134 1.339 8.834 -0.3736 -0.0149 0.2182
108LIG N 860 1.057 1.282 8.628 0.0250 0.7533 0.2715
108LIG H1 861 0.977 1.230 8.661 1.0362 -1.4949 -0.6520
108LIG H2 862 1.223 1.407 8.539 0.2520 0.0972 0.0259
108LIG N1 863 1.243 1.392 8.637 -0.8210 0.1131 0.2520
108LIG H3 864 1.301 1.460 8.684 -0.0895 0.6369 -1.3646
109LIG H 865 2.081 2.154 9.007 1.2471 -0.0322 -0.0936
109LIG C 866 1.982 2.214 8.840 1.1634 0.2732 -0.1562
109LIG O 867 1.973 2.213 8.723 -0.4026 -0.6055 0.1411
109LIG N 868 2.079 2.148 8.906 -0.0492 0.4092 -0.1106
109LIG H1 869 2.124 2.066 8.866 -1.8280 -0.5940 -0.1258
109LIG H2 870 1.917 2.309 9.013 -0.2874 0.8572 -0.2700
109LIG N1 871 1.891 2.278 8.920 0.2093 -0.4545 0.0256
109LIG H3 872 1.818 2.320 8.865 1.5540 2.5037 0.4343
110LIG H 873 1.335 2.242 9.018 -1.0125 1.6378 0.2732
110LIG C 874 1.393 2.190 8.842 -0.0599 -0.2159 0.2811
110LIG O 875 1.400 2.203 8.721 0.1728 -0.2244 -0.8386
110LIG N 876 1.304 2.251 8.922 -0.7139 0.2228 0.0329
110LIG H1 877 1.252 2.323 8.873 0.5989 1.8902 1.0318
110LIG H2 878 1.451 2.095 9.017 -0.1176 -1.7736 -1.1618
110LIG N1 879 1.474 2.106 8.919 0.3656 0.7038 -0.8018
110LIG H3 880 1.556 2.068 8.873 -0.0870 0.6264 -1.5612
111LIG H 881 1.963 1.160 8.547 0.7015 0.2728 0.0601
111LIG C 882 1.986 1.062 8.373 0.3362 -0.0926 -0.8275
111LIG O 883 1.998 1.072 8.250 0.2627 0.0680 -0.2193
111LIG N 884 1.941 1.163 8.448 -0.0870 0.4451 0.2426
111LIG H1 885 1.913 1.243 8.393 0.5258 0.4376 -0.0776
111LIG H2 886 2.019 0.943 8.542 0.1107 -1.7715 0.5666
111LIG N1 887 2.021 0.949 8.441 -0.3033 -0.1704 0.6481
111LIG H3 888 2.056 0.875 8.382 -0.7912 -1.0484 1.4653
112LIG H 889 1.472 2.115 8.545 -3.6553 -0.4831 0.6622
112LIG C 890 1.394 2.174 8.365 0.2589 0.2912 -0.1691
112LIG O 891 1.406 2.163 8.244 -0.2694 0.4014 0.2997
112LIG N 892 1.467 2.090 8.447 0.2506 -0.1131 0.3044
112LIG H1 893 1.539 2.030 8.407 -1.3440 -0.9607 -1.3452
112LIG H2 894 1.316 2.265 8.532 -2.8401 1.3157 -0.3210
112LIG N1 895 1.308 2.260 8.431 -0.2483 -0.0849 -0.5101
112LIG H3 896 1.258 2.329 8.376 1.7014 1.0868 -0.8624
113LIG H 897 1.786 1.383 9.967 -0.7437 0.8034 0.2636
113LIG C 898 1.721 1.315 10.142 0.1737 0.1517 -0.4082
113LIG O 899 1.708 1.323 10.266 0.3512 -0.3528 -0.4803
113LIG N 900 1.805 1.396 10.065 0.1890 -0.0416 0.2073
113LIG H1 901 1.859 1.476 10.095 -1.2902 0.9861 0.2104
113LIG H2 902 1.652 1.236 9.967 1.2957 3.7600 1.1181
113LIG N1 903 1.658 1.220 10.067 -0.0404 -0.1538 0.6737
113LIG H3 904 1.596 1.153 10.110 -0.3793 -0.1895 0.1321
114LIG H 905 1.607 1.873 9.950 -0.6993 2.9152 0.2135
114LIG C 906 1.679 1.937 10.119 -0.3593 -0.8334 -0.4071
114LIG O 907 1.694 1.928 10.237 -0.1536 -0.0096 0.4226
114LIG N 908 1.594 1.860 10.049 -0.4640 0.2102 -0.0716
114LIG H1 909 1.564 1.769 10.083 -0.3949 -0.3262 -1.4065
114LIG H2 910 1.736 2.024 9.945 -3.6723 1.0878 -0.3596
114LIG N1 911 1.742 2.028 10.046 -0.2199 -0.7250 -0.4200
114LIG H3 912 1.814 2.085 10.089 -0.8880 -1.0972 1.2361
115LIG H 913 2.020 1.548 9.980 2.6024 2.1101 0.7966
115LIG C 914 1.957 1.638 9.799 0.0982 0.2519 0.9516
115LIG O 915 1.963 1.647 9.676 -0.2164 0.3034 -0.1109
115LIG N 916 2.036 1.556 9.880 -0.6050 -0.3585 0.0033
115LIG H1 917 2.087 1.486 9.827 1.9344 0.6945 1.0325
115LIG H2 918 1.884 1.684 9.965 -2.7805 -1.6517 -0.3798
115LIG N1 919 1.874 1.716 9.870 0.0305 0.4349 -0.0397
115LIG H3 920 1.799 1.774 9.833 0.1387 2.2056 2.4569
116LIG H 921 1.337 1.688 9.973 -0.5893 1.0681 -0.0282
116LIG C 922 1.399 1.631 9.783 0.2474 0.1902 0.2159
116LIG O 923 1.386 1.631 9.662 -0.7941 0.3576 -0.2313
116LIG N 924 1.312 1.687 9.874 -0.2287 0.3366 -0.1199
116LIG H1 925 1.227 1.734 9.844 -0.8229 -0.0926 0.8241
116LIG H2 926 1.499 1.563 9.946 1.2424 -0.7970 0.0660
116LIG N1 927 1.509 1.573 9.846 0.0704 -0.2688 -0.0054
116LIG H3 928 1.558 1.503 9.791 -0.5728 0.1032 -1.0763
117LIG H 929 1.532 1.566 9.491 -0.0584 -0.8705 -0.5248
117LIG C 930 1.475 1.620 9.310 0.2479 -0.2113 0.8689
117LIG O 931 1.464 1.601 9.189 0.5855 0.0583 -0.3938
117LIG N 932 1.564 1.570 9.395 0.1163 0.0855 -0.4254
117LIG H1 933 1.616 1.491 9.360 -2.9442 -2.0925 -0.2202
117LIG H2 934 1.397 1.708 9.467 -1.1738 0.5158 0.3751
117LIG N1 935 1.389 1.705 9.366 0.1390 0.5598 0.2605
117LIG H3 936 1.315 1.753 9.316 -0.2809 0.0533 0.3847
118LIG H 937 2.105 1.618 9.486 -0.8643 0.2717 -0.0193
118LIG C 938 1.989 1.639 9.321 -0.3610 -0.3490 -0.1691
118LIG O 939 1.974 1.616 9.198 -0.9084 -0.2303 -0.3767
118LIG N 940 2.097 1.584 9.391 0.3837 -0.1095 -0.0055
118LIG H1 941 2.147 1.512 9.340 0.8982 -0.9353 1.6549
118LIG H2 942 1.922 1.729 9.490 -2.4703 2.0547 0.5935
118LIG N1 943 1.916 1.730 9.389 0.3484 -0.5383 0.3244
118LIG H3 944 1.844 1.782 9.340 1.2966 -0.4639 -1.0102
119LIG H 945 1.585 1.891 9.479 0.7231 -1.0898 -0.7860
119LIG C 946 1.687 1.930 9.649 0.6630 0.4146 -0.1871
119LIG O 947 1.692 1.919 9.773 0.4182 0.0374 0.2742
119LIG N 948 1.604 1.855 9.571 -0.4352 -0.5778 -0.3370
119LIG H1 949 1.552 1.781 9.617 1.9534 -0.2500 3.1170
119LIG H2 950 1.772 2.014 9.486 2.0926 3.1625 0.4508
119LIG N1 951 1.764 2.018 9.587 -0.4675 -0.7243 0.5088
119LIG H3 952 1.839 2.066 9.636 -2.3405 1.4518 1.3395
120LIG H 953 1.780 1.392 9.495 -0.8168 1.0738 -0.1802
120LIG C 954 1.692 1.344 9.667 0.6480 0.2633 -0.2529
120LIG O 955 1.687 1.349 9.789 0.6207 0.2832 -0.0767
120LIG N 956 1.783 1.410 9.594 0.0534 -0.5273 0.1097
120LIG H1 957 1.839 1.476 9.646 1.2763 0.0589 -1.9019
120LIG H2 958 1.646 1.228 9.509 1.7431 1.6339 -0.3144
120LIG N1 959 1.607 1.259 9.597 0.3277 -0.9903 0.0480
120LIG H3 960 1.532 1.225 9.656 0.3739 2.4950 2.2748
121LIG H 961 1.197 1.953 9.966 1.3224 0.2030 -0.2067
121LIG C 962 1.127 1.862 10.134 0.2018 -0.5084 0.9655
121LIG O 963 1.119 1.850 10.255 0.5850 0.2152 0.0186
121LIG N 964 1.201 1.952 10.067 0.5091 -0.6014 -0.1804
121LIG H1 965 1.261 2.017 10.116 -0.8462 -0.3961 1.2639
121LIG H2 966 1.065 1.801 9.949 0.0515 0.9954 0.1301
121LIG N1 967 1.050 1.793 10.049 -0.1576 -0.1347 0.0082
121LIG H3 968 0.995 1.715 10.082 -1.4548 -0.2635 -2.3746
122LIG H 969 2.174 1.300 9.971 -4.1915 -1.7184 0.0485
122LIG C 970 2.260 1.373 10.142 0.8930 1.0623 0.5168
122LIG O 971 2.259 1.360 10.258 0.0226 -0.3744 -0.4839
122LIG N 972 2.165 1.311 10.071 0.5126 0.1490 0.3637
122LIG H1 973 2.103 1.257 10.129 0.2232 -0.9788 -0.9810
122LIG H2 974 2.363 1.409 9.968 2.1954 -3.2843 1.0389
122LIG N1 975 2.351 1.434 10.066 -0.4551 -0.2543 0.0576
122LIG H3 976 2.424 1.480 10.119 0.1655 -1.3564 0.1842
123LIG H 977 2.172 1.829 9.498 0.2068 0.0992 -0.3943
123LIG C 978 2.266 1.905 9.647 -0.2945 -0.1108 -0.6635
123LIG O 979 2.271 1.920 9.769 -0.2630 -0.0722 -0.3242
123LIG N 980 2.151 1.860 9.592 -0.3487 -0.2175 -0.4138
123LIG H1 981 2.076 1.823 9.650 -0.6205 0.3641 -0.3937
123LIG H2 982 2.351 1.902 9.458 -0.3549 -0.6441 -0.2849
123LIG N1 983 2.364 1.924 9.556 -0.7192 0.3507 -0.4615
123LIG H3 984 2.443 1.982 9.582 -0.1696 -1.0771 1.1502
124LIG H 985 1.071 1.292 9.477 0.7293 1.3714 0.4280
124LIG C 986 1.144 1.340 9.659 -0.2010 0.4006 0.3417
124LIG O 987 1.134 1.339 9.782 -0.3736 -0.0149 0.2182
124LIG N 988 1.057 1.282 9.576 0.0250 0.7533 0.2715
124LIG H1 989 0.977 1.230 9.609 1.0362 -1.4949 -0.6520
124LIG H2 990 1.223 1.407 9.487 0.2520 0.0972 0.0259
124LIG N1 991 1.243 1.392 9.585 -0.8210 0.1131 0.2520
124LIG H3 992 1.301 1.460 9.632 -0.0895 0.6369 -1.3646
125LIG H 993 2.081 2.154 9.955 1.2471 -0.0322 -0.0936
125LIG C 994 1.982 2.214 9.788 1.1634 0.2732 -0.1562
125LIG O 995 1.973 2.213 9.671 -0.4026 -0.6055 0.1411
125LIG N 996 2.079 2.148 9.854 -0.0492 0.4092 -0.1106
125LIG H1 997 2.124 2.066 9.814 -1.8280 -0.5940 -0.1258
125LIG H2 998 1.917 2.309 9.961 -0.2874 0.8572 -0.2700