CoreDev
/
CMMDE
4
1
Fork 0
Code Issues 2 Pull Requests Packages Projects Releases Wiki Activity
A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
38 Commits
1 Branch
0 Tags
31 MiB
Tag: Branch: Tree: 5eb4d8dd15
Branches Tags
${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from '5eb4d8dd15'
${ noResults }
CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan/nve.gro

436 lines
29 KiB
Raw Normal View History Unescape

First launching
2 years ago
system
432
1SLV O 1 0.475 0.349 0.244 0.0236 -0.1037 -0.1439
1SLV H 2 0.462 0.427 0.300 -0.8693 0.1056 -0.6298
1SLV H1 3 0.560 0.363 0.199 -0.2433 0.7568 -0.3923
2SLV O 4 0.332 1.150 0.401 0.0256 -0.1893 0.1129
2SLV H 5 0.295 1.197 0.477 0.1472 -1.1098 0.7422
2SLV H1 6 0.393 1.213 0.358 -0.7307 0.6472 0.2573
3SLV O 7 0.380 0.789 0.150 -0.0810 -0.3931 -0.0319
3SLV H 8 0.375 0.736 0.231 0.9241 -0.9157 -0.2946
3SLV H1 9 0.442 0.862 0.169 0.6503 -0.8712 -0.5398
4SLV O 10 0.406 0.717 1.018 -0.1055 -0.4607 -0.1019
4SLV H 11 0.418 0.793 0.958 -0.5292 -1.0783 -0.9859
4SLV H1 12 0.488 0.666 1.008 -0.4157 -0.8762 -0.5129
5SLV O 13 0.715 1.528 1.129 -0.0070 0.1674 -0.2183
5SLV H 14 0.730 1.432 1.134 -0.2730 0.1263 -0.1830
5SLV H1 15 0.703 1.549 1.035 0.0097 0.2580 -0.1997
6SLV O 16 0.029 0.430 0.852 -0.1706 0.1148 -0.1275
6SLV H 17 0.005 0.391 0.766 -0.1062 1.4743 -0.7676
6SLV H1 18 -0.040 0.400 0.915 -0.8033 -0.0606 -0.8933
7SLV O 19 1.708 1.521 1.862 -0.2836 0.1751 -0.0984
7SLV H 20 1.629 1.559 1.905 -0.1533 0.4307 -0.0867
7SLV H1 21 1.781 1.582 1.879 0.2084 -0.5207 0.3444
8SLV O 22 1.726 1.419 1.022 -0.0123 0.0688 0.2441
8SLV H 23 1.732 1.322 1.016 -0.2769 0.0722 -0.0848
8SLV H1 24 1.686 1.439 1.109 -0.9938 -0.2043 -0.1356
9SLV O 25 1.164 1.446 0.720 0.0816 0.0080 -0.2313
9SLV H 26 1.249 1.459 0.675 -0.5196 0.1166 -1.3607
9SLV H1 27 1.170 1.359 0.764 0.8176 0.0866 -0.1712
10SLV O 28 0.805 1.199 2.073 0.0359 -0.0274 -0.0148
10SLV H 29 0.857 1.267 2.026 0.5576 -0.3247 0.1286
10SLV H1 30 0.770 1.242 2.153 0.4298 0.1116 0.0839
11SLV O 31 1.184 0.257 1.709 -0.0935 0.1792 0.3968
11SLV H 32 1.131 0.291 1.783 -0.0519 0.0401 0.4932
11SLV H1 33 1.228 0.333 1.668 -1.0409 0.3795 -0.2793
12SLV O 34 1.015 2.052 1.998 -0.1484 0.0272 0.0999
12SLV H 35 1.046 2.013 1.914 -0.7412 -0.6563 0.1911
12SLV H1 36 0.928 2.092 1.979 0.1184 0.7228 0.3286
13SLV O 37 0.627 0.795 2.013 0.0141 -0.0579 0.3111
13SLV H 38 0.589 0.827 1.929 0.3302 -0.5532 -0.0216
13SLV H1 39 0.575 0.716 2.036 0.3274 -0.2853 0.2361
14SLV O 40 1.679 0.625 1.022 0.1261 -0.2566 -0.1659
14SLV H 41 1.765 0.591 1.052 -0.2940 -1.4685 -0.3122
14SLV H1 42 1.616 0.551 1.032 -0.9186 0.5694 -0.4993
15SLV O 43 2.019 0.496 0.356 -0.0790 0.3275 0.2009
15SLV H 44 2.098 0.552 0.367 -0.4905 0.8807 0.3482
15SLV H1 45 1.987 0.477 0.446 0.4291 -0.7707 0.1617
16SLV O 46 0.184 2.093 1.970 -0.0907 0.2631 -0.0565
16SLV H 47 0.164 2.064 1.879 0.2032 0.3350 -0.1439
16SLV H1 48 0.280 2.107 1.972 -0.0940 0.2446 0.1465
17SLV O 49 1.317 0.678 1.842 -0.2001 0.1389 -0.3310
17SLV H 50 1.379 0.646 1.909 0.0894 -0.3591 -0.8428
17SLV H1 51 1.242 0.715 1.892 -0.2129 -0.7855 0.3264
18SLV O 52 1.388 1.537 1.955 -0.1484 -0.2367 -0.0786
18SLV H 53 1.372 1.632 1.940 -0.8199 -0.4382 -0.6729
18SLV H1 54 1.309 1.504 2.001 -0.2385 -0.8031 -0.6268
19SLV O 55 1.400 1.640 1.199 0.0753 -0.1800 -0.1425
19SLV H 56 1.474 1.593 1.240 -0.0497 -0.3255 -0.0849
19SLV H1 57 1.415 1.735 1.216 0.8689 -0.1559 -0.8986
20SLV O 58 0.698 1.953 0.418 -0.0453 0.3870 -0.3034
20SLV H 59 0.638 1.907 0.357 0.6098 -1.1635 0.2093
20SLV H1 60 0.788 1.926 0.394 0.2591 -0.0352 1.2697
21SLV O 61 0.694 0.323 0.845 -0.1641 -0.0088 0.0668
21SLV H 62 0.600 0.328 0.819 -0.0588 0.1138 -0.2874
21SLV H1 63 0.695 0.349 0.939 -0.4578 -1.0651 0.3710
22SLV O 64 0.224 1.179 1.806 0.4308 -0.0056 -0.0666
22SLV H 65 0.240 1.264 1.760 -0.3228 -0.2988 -0.8680
22SLV H1 66 0.173 1.202 1.885 0.4987 0.2363 -0.0891
23SLV O 67 1.230 0.088 0.475 0.0276 0.3688 0.2632
23SLV H 68 1.198 0.177 0.451 0.1232 0.4140 0.3040
23SLV H1 69 1.159 0.026 0.450 -0.1277 0.5517 0.2481
24SLV O 70 0.285 0.420 1.280 0.2864 0.2599 -0.3042
24SLV H 71 0.279 0.480 1.204 -1.0873 -0.1882 -0.5533
24SLV H1 72 0.333 0.341 1.248 0.8055 0.6043 -0.3763
25SLV O 73 0.302 1.723 1.512 0.1893 0.3866 -0.3650
25SLV H 74 0.339 1.812 1.523 0.6571 0.2259 -0.5908
25SLV H1 75 0.337 1.692 1.426 1.3656 -0.6657 0.4748
26SLV O 76 1.415 0.191 1.278 0.1687 0.4082 -0.2510
26SLV H 77 1.464 0.250 1.218 0.4957 1.3282 0.9067
26SLV H1 78 1.348 0.247 1.321 1.1555 0.1675 1.6954
27SLV O 79 2.082 0.642 0.637 0.0342 0.2613 0.2060
27SLV H 80 1.991 0.641 0.602 -0.0296 0.2546 0.3729
27SLV H1 81 2.075 0.680 0.726 0.1525 0.6794 0.0390
28SLV O 82 1.271 0.009 0.143 -0.2559 0.4631 0.2872
28SLV H 83 1.313 -0.044 0.073 -0.6386 -0.2147 0.5679
28SLV H1 84 1.264 0.099 0.107 0.7813 0.4180 -0.0377
29SLV O 85 0.744 0.535 1.881 0.2276 -0.1432 0.1279
29SLV H 86 0.720 0.600 1.813 0.6397 -0.9345 -0.7844
29SLV H1 87 0.660 0.495 1.909 0.2477 -1.1919 -1.2650
30SLV O 88 1.368 0.227 2.013 -0.0391 0.2780 -0.0615
30SLV H 89 1.396 0.237 2.106 -0.1937 0.0947 0.0060
30SLV H1 90 1.355 0.317 1.980 -0.7891 0.3417 0.3977
31SLV O 91 1.557 0.858 1.989 -0.0868 -0.0344 -0.2068
31SLV H 92 1.596 0.768 1.991 -0.5628 -0.2261 0.5042
31SLV H1 93 1.627 0.915 1.953 0.1784 -0.8327 -0.9883
32SLV O 94 0.829 0.947 0.727 0.2547 0.3945 -0.1636
32SLV H 95 0.810 0.851 0.733 0.7692 0.1868 -1.6209
32SLV H1 96 0.795 0.975 0.640 -1.3814 1.9124 0.9483
33SLV O 97 0.613 1.015 0.169 0.1713 -0.0876 -0.4918
33SLV H 98 0.702 0.981 0.148 0.4696 0.3650 0.0107
33SLV H1 99 0.575 1.042 0.084 0.9128 0.9333 -0.5184
34SLV O 100 1.581 0.030 0.035 0.5470 0.3024 -0.2607
34SLV H 101 1.672 0.051 0.063 0.4481 0.7738 -0.2898
34SLV H1 102 1.524 0.080 0.096 0.2549 -0.9746 0.5381
35SLV O 103 1.562 1.052 1.446 -0.1236 0.0559 0.0227
35SLV H 104 1.520 1.100 1.373 0.0618 0.6391 0.2965
35SLV H1 105 1.523 1.086 1.528 -0.8764 -1.0980 0.1628
36SLV O 106 0.911 1.518 0.342 0.2446 -0.1593 0.3168
36SLV H 107 0.929 1.611 0.321 0.9331 -0.3415 0.1055
36SLV H1 108 0.978 1.492 0.408 0.2230 -0.5873 0.1749
37SLV O 109 1.848 0.096 0.143 0.3059 0.2694 0.2575
37SLV H 110 1.942 0.097 0.117 0.2149 -0.1294 -0.0969
37SLV H1 111 1.822 0.189 0.149 0.7596 0.3805 0.5411
38SLV O 112 0.590 1.642 0.320 0.1542 0.0837 -0.1701
38SLV H 113 0.657 1.651 0.390 -0.1719 0.5877 0.0840
38SLV H1 114 0.627 1.580 0.255 0.5434 -0.1612 0.2826
39SLV O 115 1.772 2.028 0.373 -0.0534 -0.2035 -0.2819
39SLV H 116 1.837 2.036 0.301 0.8470 -0.7573 0.4424
39SLV H1 117 1.792 2.102 0.434 -0.0523 -0.5244 0.1094
40SLV O 118 0.517 1.652 1.748 -0.1242 -0.1705 -0.3430
40SLV H 119 0.498 1.580 1.812 0.7916 0.0810 0.2190
40SLV H1 120 0.433 1.672 1.704 -0.5658 -0.9483 0.1178
41SLV O 121 0.531 0.027 0.906 -0.4665 -0.0354 0.2555
41SLV H 122 0.456 0.019 0.844 -0.5589 0.4125 0.3053
41SLV H1 123 0.609 0.000 0.854 -0.4461 1.4345 -0.5028
42SLV O 124 0.727 2.085 0.712 0.4747 0.4243 0.4818
42SLV H 125 0.734 2.009 0.652 -0.1933 -0.2124 1.1859
42SLV H1 126 0.814 2.097 0.753 0.6591 0.0308 0.2014
43SLV O 127 1.119 0.073 1.132 0.1517 0.0564 -0.1602
43SLV H 128 1.128 -0.005 1.190 -0.0199 -0.1006 -0.3424
43SLV H1 129 1.023 0.088 1.121 0.1852 0.9917 0.8098
44SLV O 130 0.988 0.686 2.093 0.3483 0.4678 0.1278
44SLV H 131 0.897 0.717 2.074 0.0666 -0.1381 0.4514
44SLV H1 132 0.984 0.647 2.182 1.2331 1.6127 0.6790
45SLV O 133 1.871 0.445 0.062 -0.4439 0.1880 0.1019
45SLV H 134 1.895 0.472 0.152 0.7616 1.3601 -0.5355
45SLV H1 135 1.956 0.430 0.016 -1.0598 -0.9562 -0.6669
46SLV O 136 1.470 1.646 1.666 -0.0199 0.1992 0.0379
46SLV H 137 1.404 1.668 1.734 -0.1295 -0.7892 0.2634
46SLV H1 138 1.551 1.690 1.696 0.2897 -0.9875 0.9806
47SLV O 139 0.137 0.835 2.052 0.1096 -0.3869 0.7205
47SLV H 140 0.067 0.767 2.052 0.3536 -0.6473 0.3543
47SLV H1 141 0.174 0.839 2.141 0.2082 -0.7858 0.6980
48SLV O 142 1.506 0.264 0.760 -0.0808 0.2497 0.0454
48SLV H 143 1.451 0.184 0.755 -0.1410 0.2786 0.2413
48SLV H1 144 1.497 0.297 0.851 0.9656 -0.2691 0.3424
49SLV O 145 0.407 0.930 1.834 0.1080 0.0841 -0.0079
49SLV H 146 0.348 0.904 1.907 -0.3624 -1.3317 -0.8724
49SLV H1 147 0.382 1.021 1.811 0.0516 0.4512 1.4748
50SLV O 148 1.549 1.669 0.586 -0.2405 0.0596 -0.2735
50SLV H 149 1.594 1.605 0.643 -0.8540 -1.1823 -1.1429
50SLV H1 150 1.477 1.708 0.639 0.9841 1.0130 0.7089
51SLV O 151 1.362 0.443 1.501 0.3575 -0.1393 0.2984
51SLV H 152 1.430 0.421 1.435 1.0808 0.0826 0.9629
51SLV H1 153 1.348 0.539 1.495 0.9659 -0.0110 0.8471
52SLV O 154 0.599 0.885 1.526 -0.0053 -0.1443 -0.1067
52SLV H 155 0.657 0.867 1.602 0.2713 0.1530 -0.2482
52SLV H1 156 0.515 0.917 1.564 0.4844 0.9247 0.1036
53SLV O 157 0.680 0.117 0.202 0.0554 -0.1597 -0.1956
53SLV H 158 0.591 0.154 0.198 0.2725 0.3119 -0.8107
53SLV H1 159 0.697 0.100 0.296 -1.0236 -1.3305 -0.1916
54SLV O 160 1.616 0.710 1.632 -0.1696 -0.0561 0.2219
54SLV H 161 1.589 0.769 1.704 0.1174 0.2941 0.0449
54SLV H1 162 1.534 0.682 1.588 -0.3402 0.1252 0.4260
55SLV O 163 0.621 1.669 1.397 0.1572 -0.0151 0.0582
55SLV H 164 0.629 1.673 1.300 0.2722 -0.3182 0.0538
55SLV H1 165 0.656 1.582 1.423 0.6777 0.2633 0.2975
56SLV O 166 1.591 0.905 0.888 0.1879 0.2015 -0.1730
56SLV H 167 1.653 0.835 0.917 0.5333 0.5441 -0.0815
56SLV H1 168 1.539 0.866 0.815 0.7743 -0.0230 -0.4743
57SLV O 169 1.019 0.703 0.307 0.2913 0.1384 0.0237
57SLV H 170 1.029 0.756 0.227 0.1693 0.0944 -0.0217
57SLV H1 171 1.055 0.615 0.285 0.4881 0.1423 0.3298
58SLV O 172 1.186 2.069 1.666 0.0799 -0.3584 0.0532
58SLV H 173 1.275 2.094 1.635 0.5365 -1.7258 0.2206
58SLV H1 174 1.140 2.153 1.684 1.4294 0.3186 0.4051
59SLV O 175 0.820 1.336 0.762 0.0804 -0.3879 0.0974
59SLV H 176 0.902 1.386 0.747 -0.0084 -0.4984 -0.7770
59SLV H1 177 0.846 1.261 0.818 0.4592 -0.0968 0.3158
60SLV O 178 1.474 0.188 0.320 0.0049 -0.0532 0.0174
60SLV H 179 1.389 0.150 0.348 -0.0613 -0.3981 -0.6364
60SLV H1 180 1.465 0.284 0.333 -0.4604 0.0033 -0.6983
61SLV O 181 0.061 0.193 1.325 0.2355 0.0026 -0.4689
61SLV H 182 0.099 0.282 1.339 0.3230 -0.1691 0.4479
61SLV H1 183 0.115 0.153 1.255 0.8538 0.2296 -0.1309
62SLV O 184 1.409 1.369 0.965 0.3456 -0.0089 0.2536
62SLV H 185 1.336 1.421 1.001 -0.1780 -0.0346 -0.7520
62SLV H1 186 1.491 1.411 0.997 -0.0778 0.1769 1.0940
63SLV O 187 0.759 0.602 0.711 0.3020 0.3137 0.2778
63SLV H 188 0.721 0.533 0.767 0.1971 -0.4248 -0.6940
63SLV H1 189 0.691 0.671 0.705 0.2574 0.3097 0.6985
64SLV O 190 0.564 0.959 0.471 0.0669 -0.2346 0.0098
64SLV H 191 0.564 1.052 0.444 0.4527 -0.1712 0.2220
64SLV H1 192 0.554 0.908 0.389 0.1338 0.0674 -0.1887
65SLV O 193 1.712 0.188 0.536 -0.1590 -0.2512 0.5485
65SLV H 194 1.630 0.163 0.491 -0.7103 0.7383 0.9905
65SLV H1 195 1.685 0.239 0.614 0.9029 0.6251 0.3554
66SLV O 196 1.637 1.753 0.902 -0.1662 -0.2562 -0.0478
66SLV H 197 1.721 1.789 0.868 0.0201 0.3880 1.0532
66SLV H1 198 1.662 1.689 0.971 -0.4810 0.0053 0.3104
67SLV O 199 0.256 1.469 1.704 0.0588 -0.2242 -0.0238
67SLV H 200 0.213 1.522 1.773 0.3172 -0.8331 0.6095
67SLV H1 201 0.252 1.521 1.622 -1.1126 -0.0262 0.1562
68SLV O 202 0.992 0.326 1.969 0.2706 -0.0060 -0.2257
68SLV H 203 0.906 0.343 1.927 -0.3564 -1.2339 0.5540
68SLV H1 204 1.034 0.414 1.977 -0.6009 0.5046 -1.1705
69SLV O 205 1.537 0.041 0.991 -0.1084 -0.3265 0.0616
69SLV H 206 1.536 -0.050 0.957 0.3916 -0.6913 0.9801
69SLV H1 207 1.473 0.044 1.065 0.9447 -0.3204 0.9919
70SLV O 208 0.395 1.983 1.723 -0.4154 0.1765 0.4754
70SLV H 209 0.385 2.051 1.654 -0.6183 0.5988 0.9115
70SLV H1 210 0.490 1.981 1.744 -0.2097 -0.7006 -0.5221
71SLV O 211 1.982 0.120 1.589 0.2044 0.1326 -0.1424
71SLV H 212 1.951 0.072 1.510 0.2050 -0.4253 0.1926
71SLV H1 213 2.076 0.138 1.575 0.3661 -0.5424 0.0669
72SLV O 214 0.705 0.546 0.408 0.1902 0.3867 0.1414
72SLV H 215 0.612 0.575 0.410 0.1524 0.2509 0.2991
72SLV H1 216 0.752 0.603 0.471 -0.0581 0.5294 0.1949
73SLV O 217 0.390 0.153 1.166 -0.2165 -0.1452 -0.1648
73SLV H 218 0.451 0.078 1.157 0.2758 0.2770 -0.4193
73SLV H1 219 0.386 0.193 1.077 0.4197 0.5849 0.1257
74SLV O 220 1.081 1.109 1.568 0.1461 0.1436 -0.1187
74SLV H 221 1.078 1.020 1.528 0.6689 -0.3844 0.9809
74SLV H1 222 1.157 1.108 1.629 -0.0131 1.1920 0.0889
75SLV O 223 1.102 0.681 0.681 -0.1958 0.0032 0.1838
75SLV H 224 1.065 0.590 0.681 0.4359 -0.2561 -0.1067
75SLV H1 225 1.067 0.723 0.601 -0.4326 -0.1674 0.1960
76SLV O 226 0.158 0.766 0.850 -0.0891 0.1422 0.0874
76SLV H 227 0.129 0.674 0.867 0.4172 -0.0765 -0.2289
76SLV H1 228 0.203 0.794 0.932 0.6178 -0.3599 -0.1194
77SLV O 229 1.608 1.174 1.889 -0.0557 -0.2459 -0.2468
77SLV H 230 1.570 1.145 1.974 -0.1417 -1.0830 -0.5644
77SLV H1 231 1.540 1.229 1.846 -0.4439 -0.7341 -0.2682
78SLV O 232 1.357 0.426 0.114 0.1699 -0.1206 0.2101
78SLV H 233 1.400 0.491 0.173 -0.6405 -0.1810 0.8717
78SLV H1 234 1.263 0.427 0.138 0.0058 -0.9712 -0.3981
79SLV O 235 1.730 1.713 0.025 -0.1508 0.0437 0.1305
79SLV H 236 1.756 1.623 0.050 -0.0946 0.0895 0.2329
79SLV H1 237 1.707 1.759 0.108 -0.8994 -0.1389 0.0340
80SLV O 238 0.376 0.365 0.937 -0.0236 -0.0073 -0.5171
80SLV H 239 0.291 0.407 0.916 -0.1094 -0.2971 -0.7511
80SLV H1 240 0.410 0.408 1.018 -0.7622 -0.1794 -0.1151
81SLV O 241 1.560 1.360 1.607 -0.5471 -0.1783 0.1041
81SLV H 242 1.614 1.335 1.684 -0.6755 -0.7550 0.0091
81SLV H1 243 1.545 1.455 1.617 -0.2717 -0.1780 0.5608
82SLV O 244 0.496 0.516 2.075 0.0497 0.0351 -0.0178
82SLV H 245 0.579 0.517 2.125 0.1285 -0.2111 -0.1412
82SLV H1 246 0.426 0.544 2.137 0.3243 0.9623 -0.1097
83SLV O 247 0.812 0.773 1.715 -0.1476 -0.4417 -0.5240
83SLV H 248 0.811 0.731 1.803 -0.9589 -0.0817 -0.3510
83SLV H1 249 0.843 0.864 1.731 -1.2882 -0.0583 -0.4016
84SLV O 250 1.176 1.478 1.471 0.0972 -0.5650 0.0157
84SLV H 251 1.192 1.493 1.566 -0.8761 0.3128 0.0476
84SLV H1 252 1.261 1.499 1.427 -0.2584 1.7959 0.3964
85SLV O 253 0.733 0.207 0.489 0.1918 -0.5670 -0.0536
85SLV H 254 0.731 0.305 0.496 0.6849 -0.5672 0.0779
85SLV H1 255 0.744 0.175 0.581 0.8067 -0.7695 -0.1974
86SLV O 256 0.831 1.056 1.805 -0.2792 -0.1075 0.1624
86SLV H 257 0.814 1.083 1.896 2.2592 1.1135 0.3032
86SLV H1 258 0.850 1.137 1.755 0.3752 -1.0101 -1.1045
87SLV O 259 0.767 0.468 0.104 0.0521 -0.2661 -0.1044
87SLV H 260 0.797 0.529 0.173 0.5220 -0.2738 -0.2971
87SLV H1 261 0.833 0.396 0.102 0.0245 -0.2872 -0.3421
88SLV O 262 1.746 0.052 1.297 0.0683 0.1698 -0.0565
88SLV H 263 1.697 -0.030 1.314 0.6257 -0.1993 -0.2243
88SLV H1 264 1.714 0.116 1.364 -0.7306 0.0345 -0.2976
89SLV O 265 2.086 0.166 2.098 -0.0760 -0.1745 -0.2822
89SLV H 266 2.117 0.087 2.051 0.5688 -0.1116 0.0278
89SLV H1 267 2.167 0.212 2.127 -0.4777 -0.3528 1.1563
90SLV O 268 0.779 0.826 1.030 -0.1413 -0.2167 -0.0058
90SLV H 269 0.823 0.794 1.111 -0.8171 -0.7678 0.1489
90SLV H1 270 0.760 0.920 1.047 0.5355 -0.0986 0.1301
91SLV O 271 1.358 0.925 1.122 0.2893 -0.2599 0.4480
91SLV H 272 1.416 0.856 1.157 0.3811 -0.3270 0.1591
91SLV H1 273 1.388 1.008 1.164 0.4367 -0.3862 0.5914
92SLV O 274 0.622 1.993 1.473 -0.0003 0.1074 0.1312
92SLV H 275 0.596 1.975 1.381 0.3195 -0.2049 0.0981
92SLV H1 276 0.669 1.912 1.502 1.0853 0.7506 0.1745
93SLV O 277 1.606 1.118 1.136 -0.4037 -0.0166 0.3215
93SLV H 278 1.643 1.090 1.050 -0.7140 1.3209 -0.2667
93SLV H1 279 1.672 1.175 1.179 -0.2433 -0.6880 0.9642
94SLV O 280 0.928 0.363 1.062 -0.4770 0.1204 -0.2880
94SLV H 281 0.914 0.348 1.157 -1.6320 0.1752 -0.4429
94SLV H1 282 0.879 0.444 1.040 1.3609 1.1703 -0.6217
95SLV O 283 1.056 0.692 1.016 -0.1308 -0.6097 -0.1243
95SLV H 284 1.036 0.702 1.111 1.3683 -0.5796 0.1979
95SLV H1 285 0.982 0.736 0.971 -0.3335 0.2080 0.9859
96SLV O 286 0.508 0.793 0.745 0.3694 -0.4183 0.2865
96SLV H 287 0.452 0.764 0.671 -0.2532 0.3571 0.4468
96SLV H1 288 0.549 0.876 0.716 0.2129 -0.2282 0.6094
97SLV O 289 0.634 1.255 0.429 -0.1335 -0.2130 0.1616
97SLV H 290 0.702 1.289 0.369 0.1946 -0.6865 0.2577
97SLV H1 291 0.651 1.297 0.515 0.1849 -0.7477 0.3610
98SLV O 292 1.695 0.586 1.940 -0.1317 -0.1634 0.1621
98SLV H 293 1.741 0.541 2.014 0.5420 0.4181 0.0979
98SLV H1 294 1.679 0.518 1.873 0.4106 -0.5514 0.4169
99SLV O 295 1.433 0.767 0.647 0.1041 -0.2939 -0.2444
99SLV H 296 1.472 0.762 0.558 -0.2263 -0.2938 -0.3893
99SLV H1 297 1.337 0.766 0.633 0.0590 0.7258 -0.0083
100SLV O 298 0.895 1.326 1.414 -0.1932 -0.1545 0.0594
100SLV H 299 0.984 1.302 1.446 0.7512 0.3542 -2.1003
100SLV H1 300 0.886 1.422 1.427 -0.4283 -0.2417 0.5788
101URA C 301 1.049 1.878 0.290 -0.0616 0.2201 -0.0785
101URA O 302 0.977 1.785 0.321 -0.0920 0.2997 -0.3778
101URA N 303 1.186 1.863 0.288 0.0512 0.2259 -0.2769
101URA N1 304 0.997 1.978 0.210 -0.0105 0.2583 -0.2874
101URA H 305 1.229 1.792 0.347 0.1962 1.2319 0.8376
101URA H1 306 1.243 1.931 0.239 0.0936 0.4371 0.0717
101URA H2 307 0.901 1.972 0.180 -0.1773 0.6239 0.1529
101URA H3 308 1.060 2.047 0.169 -0.1593 0.3214 -0.4093
102URA C 309 1.163 1.095 0.855 -0.0715 -0.0814 -0.1259
102URA O 310 1.108 1.201 0.877 -0.0792 -0.1391 0.1801
102URA N 311 1.090 0.977 0.869 -0.1054 -0.1448 0.4028
102URA N1 312 1.297 1.084 0.888 -0.0184 -0.0794 0.0373
102URA H 313 0.989 0.982 0.867 -0.0957 -0.1177 -0.0410
102URA H1 314 1.136 0.888 0.857 -0.4248 -0.1254 -1.0321
102URA H2 315 1.339 1.168 0.926 0.0642 -0.1793 0.1677
102URA H3 316 1.328 0.996 0.928 -0.2677 -0.0163 0.3696
103URA C 317 1.386 0.452 1.027 0.0278 -0.0289 -0.3138
103URA O 318 1.491 0.391 1.035 -0.0454 0.0743 -0.3970
103URA N 319 1.266 0.386 1.055 -0.0973 0.1041 -0.1205
103URA N1 320 1.375 0.554 0.933 -0.1490 0.1590 -0.2165
103URA H 321 1.269 0.290 1.086 0.1477 0.2935 0.4605
103URA H1 322 1.177 0.433 1.043 -0.1783 -0.0341 -0.0646
103URA H2 323 1.459 0.597 0.897 -0.1720 0.5182 0.1539
103URA H3 324 1.284 0.591 0.909 -0.1620 -0.0452 -0.4773
104URA C 325 1.878 0.311 1.031 -0.0191 0.1170 0.0181
104URA O 326 1.907 0.428 1.015 -0.0328 0.0419 -0.1550
104URA N 327 1.939 0.233 1.128 0.1913 0.0707 -0.2670
104URA N1 328 1.757 0.262 0.982 -0.2039 -0.0264 0.2208
104URA H 329 2.016 0.273 1.181 0.5650 0.0608 -0.7910
104URA H1 330 1.886 0.158 1.169 -0.3346 1.0934 0.9460
104URA H2 331 1.690 0.327 0.944 -0.2911 -0.2005 0.0806
104URA H3 332 1.731 0.165 0.998 0.1257 -0.1429 0.0467
105URA C 333 0.969 0.902 1.308 0.1816 0.1632 0.0383
105URA O 334 0.940 0.793 1.262 0.1200 0.1207 0.0731
105URA N 335 1.054 0.985 1.238 -0.1206 0.2198 -0.1045
105URA N1 336 0.875 0.966 1.387 0.0470 0.0902 0.0066
105URA H 337 1.124 0.945 1.176 -0.1554 0.4010 -0.2619
105URA H1 338 1.048 1.085 1.249 -0.2955 0.2359 -0.3530
105URA H2 339 0.797 0.913 1.424 0.2648 -0.0076 0.3321
105URA H3 340 0.887 1.064 1.412 -0.4007 0.2678 -0.4535
106URA C 341 1.381 1.911 1.952 -0.2858 -0.0694 0.2275
106URA O 342 1.349 1.822 1.874 0.1360 0.0582 -0.0478
106URA N 343 1.487 1.894 2.039 -0.3264 0.1216 0.2573
106URA N1 344 1.355 2.042 1.918 -0.0802 0.0101 -0.0701
106URA H 345 1.526 1.801 2.053 -0.5595 0.0419 0.3850
106URA H1 346 1.539 1.976 2.070 -0.2452 0.1716 -0.0114
106URA H2 347 1.295 2.060 1.838 -0.4303 0.1355 0.2159
106URA H3 348 1.400 2.118 1.968 -0.8176 0.0694 0.5184
107URA C 349 0.635 0.464 1.252 0.0320 -0.0060 0.1057
107URA O 350 0.626 0.437 1.133 -0.0357 0.2666 -0.2006
107URA N 351 0.602 0.371 1.350 -0.5135 -0.0725 -0.1986
107URA N1 352 0.691 0.583 1.295 0.0970 -0.2795 0.4372
107URA H 353 0.550 0.289 1.323 -0.3926 -0.2126 -0.0026
107URA H1 354 0.612 0.396 1.447 -0.4926 -0.4394 -0.1062
107URA H2 355 0.731 0.647 1.227 -0.4418 0.1944 0.5583
107URA H3 356 0.702 0.601 1.394 0.0439 -0.6950 0.5185
108URA C 357 0.312 0.675 0.485 -0.1751 -0.0793 0.0979
108URA O 358 0.408 0.659 0.412 -0.0834 -0.2836 -0.0281
108URA N 359 0.273 0.572 0.568 0.0174 0.0873 0.1367
108URA N1 360 0.283 0.803 0.531 0.4458 -0.0333 0.1489
108URA H 361 0.316 0.481 0.557 -0.0300 0.0158 0.5282
108URA H1 362 0.202 0.588 0.639 -0.8400 -0.2137 -0.6547
108URA H2 363 0.317 0.883 0.479 0.1294 -0.1466 -0.2444
108URA H3 364 0.222 0.816 0.611 0.8934 -0.0309 0.4923
109URA C 365 1.047 0.320 0.239 0.0702 -0.1553 -0.0111
109URA O 366 1.085 0.430 0.204 0.1497 -0.1804 0.1159
109URA N 367 0.984 0.305 0.362 -0.4065 0.1290 -0.2385
109URA N1 368 1.008 0.229 0.142 -0.2052 -0.0393 -0.2293
109URA H 369 0.994 0.379 0.430 0.2330 -0.1154 -0.0658
109URA H1 370 0.925 0.225 0.379 -0.1320 -0.0015 0.0994
109URA H2 371 1.029 0.249 0.045 -0.2531 0.3376 -0.1611
109URA H3 372 0.945 0.153 0.166 0.6131 -0.6288 0.0533
110AMK N 373 0.734 0.084 1.139 -0.4186 -0.2084 -0.0243
110AMK H 374 0.788 0.035 1.068 0.0164 -0.0875 0.2214
110AMK H1 375 0.641 0.097 1.099 0.1790 1.0294 -1.0146
110AMK H2 376 0.774 0.177 1.148 0.3291 -0.6334 1.3508
111AMK N 377 1.686 0.425 1.307 -0.1514 0.0311 -0.0246
111AMK H 378 1.638 0.380 1.229 -0.9417 1.2737 -0.2707
111AMK H1 379 1.636 0.512 1.326 1.3457 0.8512 0.2684
111AMK H2 380 1.778 0.453 1.272 0.2263 -1.2087 -0.0361
112AMK N 381 1.705 1.835 1.808 0.1597 0.1310 0.2069
112AMK H 382 1.748 1.834 1.901 0.2793 -1.2065 0.1524
112AMK H1 383 1.742 1.917 1.760 0.2631 0.7060 1.2463
112AMK H2 384 1.606 1.855 1.824 0.2637 0.3384 0.6149
113AMK N 385 0.867 1.251 1.075 0.3087 0.0181 -0.3120
113AMK H 386 0.884 1.291 1.167 -0.5211 -0.0720 -0.1202
113AMK H1 387 0.946 1.190 1.055 0.8250 0.5519 0.0869
113AMK H2 388 0.877 1.328 1.008 0.2978 0.0493 -0.2774
114AMK N 389 1.196 0.645 1.281 0.0761 -0.2099 0.1840
114AMK H 390 1.146 0.622 1.367 -0.5414 -0.5312 -0.2599
114AMK H1 391 1.257 0.724 1.304 -0.1044 -0.2964 0.9716
114AMK H2 392 1.125 0.683 1.218 0.4297 -0.0767 -0.1369
115AMK N 393 0.496 0.556 1.594 -0.0314 0.3072 0.1255
115AMK H 394 0.544 0.642 1.622 -0.3168 0.3309 0.5563
115AMK H1 395 0.415 0.586 1.538 -0.3338 0.2941 0.5505
115AMK H2 396 0.457 0.516 1.680 0.4253 -0.5084 -0.0466
116AMK N 397 1.288 0.432 0.538 0.3406 0.4197 -0.1120
116AMK H 398 1.362 0.390 0.595 0.3494 0.6112 0.0196
116AMK H1 399 1.266 0.521 0.583 -0.1064 0.3559 -0.2095
116AMK H2 400 1.207 0.372 0.550 0.6457 -0.0844 -0.5553
117AMK N 401 1.552 1.804 0.274 -0.3153 0.4964 -0.2216
117AMK H 402 1.460 1.771 0.245 -0.5328 1.4471 -0.6451
117AMK H1 403 1.573 1.757 0.362 -1.2727 0.0624 -0.2198
117AMK H2 404 1.541 1.903 0.297 0.5699 0.5871 -0.1930
118AMK N 405 0.937 1.961 0.993 0.2237 -0.1339 0.1843
118AMK H 406 0.994 2.009 1.062 0.7312 -0.7753 0.2077
118AMK H1 407 0.878 1.896 1.045 -0.0764 0.0740 0.1089
118AMK H2 408 1.000 1.904 0.938 -0.3114 -0.3168 -0.2478
119AMK N 409 1.677 1.496 1.332 -0.4740 0.3346 0.3235
119AMK H 410 1.660 1.403 1.369 -0.7535 0.3725 0.2893
119AMK H1 411 1.777 1.512 1.342 -0.4631 0.2599 0.3303
119AMK H2 412 1.633 1.560 1.398 -0.4789 0.4597 0.2001
120AMK N 413 2.041 1.154 1.934 0.1318 0.1413 0.1500
120AMK H 414 2.077 1.211 1.858 0.0987 -0.0311 0.0068
120AMK H1 415 2.052 1.057 1.905 0.3723 -0.0323 0.8109
120AMK H2 416 1.941 1.171 1.938 0.0753 -0.1478 0.0213
121AMK N 417 1.647 0.446 0.365 -0.1518 -0.0437 -0.2435
121AMK H 418 1.671 0.419 0.270 1.2051 0.8099 -0.1651
121AMK H1 419 1.673 0.544 0.375 -1.0976 0.1105 0.8883
121AMK H2 420 1.711 0.393 0.425 -0.3414 -0.0270 -0.0260
122AMK N 421 0.990 0.333 0.750 -0.1434 0.0430 0.3319
122AMK H 422 1.025 0.321 0.845 0.9371 -0.0232 -0.0732
122AMK H1 423 0.951 0.427 0.747 -0.1222 0.0690 0.8351
122AMK H2 424 0.910 0.270 0.743 -0.1352 -0.0346 0.9331
123AMK N 425 0.579 1.103 0.786 -0.0114 0.0808 -0.3352
123AMK H 426 0.587 1.031 0.858 -0.7140 -0.2793 -0.6164
123AMK H1 427 0.649 1.081 0.716 -0.0137 0.0268 -0.3206
123AMK H2 428 0.610 1.189 0.830 0.2765 -0.2629 0.1448
124AMK N 429 1.773 0.535 0.691 -0.0601 -0.2447 -0.0573
124AMK H 430 1.826 0.447 0.691 0.0511 -0.1783 0.4392
124AMK H1 431 1.791 0.577 0.782 -0.2948 -0.0066 -0.1228
124AMK H2 432 1.675 0.509 0.690 0.0036 -0.4775 -0.2650
2.12280 2.12280 2.12280