| blob | 122e403551771b9b4c43f106afdd47effab5b60b |
1 Alanine virtual sites, solvated
2 29
3 16ALA MN1 1 2.290 1.284 0.651 -0.1858 -0.0917 -0.7505
4 16ALA MN2 2 2.255 1.234 0.599 -1.1377 -0.2564 -0.0206
5 16ALA N 3 2.268 1.263 0.624 -0.6369 0.1916 0.4813
6 16ALA H1 4 2.335 1.300 0.690 0.3054 -1.2421 0.2772
7 16ALA H2 5 2.231 1.176 0.660 -1.6276 1.0689 0.8642
8 16ALA H3 6 2.314 1.247 0.536 -0.4478 0.1836 0.8193
9 16ALA CA 7 2.158 1.359 0.606 -0.2403 0.4514 0.2363
10 16ALA HA 8 2.191 1.443 0.544 -0.7515 1.5992 -0.3626
11 16ALA MCB1 9 2.034 1.254 0.570 0.0953 0.4253 -0.9694
12 16ALA MCB2 10 2.046 1.306 0.495 0.4635 0.7871 -0.6731
13 16ALA CB 11 2.045 1.284 0.536 -0.2727 0.0090 -0.8891
14 16ALA HB1 12 2.005 1.208 0.603 -1.7981 -0.3616 -1.8650
15 16ALA HB2 13 1.966 1.354 0.510 0.5741 0.3639 0.5959
16 16ALA HB3 14 2.083 1.236 0.446 0.7997 -0.6955 -1.8265
17 16ALA C 15 2.096 1.411 0.735 -0.7250 0.2110 0.1038
18 16ALA O 16 2.048 1.334 0.818 0.3648 -0.7055 -0.0630
19 17ALA N 17 2.105 1.543 0.756 0.0418 0.1999 -0.0960
20 17ALA H 18 2.150 1.597 0.684 -0.7225 0.2132 -2.1150
21 17ALA CA 19 2.059 1.620 0.869 -0.4398 0.0039 -0.1538
22 17ALA HA 20 1.974 1.566 0.911 1.1785 1.3029 0.5010
23 17ALA MCB1 21 2.201 1.638 0.954 -0.4713 0.1115 -0.1235
24 17ALA MCB2 22 2.139 1.610 1.015 -0.2603 -0.8305 -0.2945
25 17ALA CB 23 2.165 1.624 0.979 -0.2062 0.0503 -1.0860
26 17ALA HB1 24 2.260 1.656 0.937 -1.3715 2.1544 -1.6008
27 17ALA HB2 25 2.134 1.694 1.057 -1.9308 -2.0213 -1.7179
28 17ALA HB3 26 2.176 1.524 1.023 1.9568 -0.4916 -0.8207
29 17ALA C 27 2.006 1.755 0.824 -0.2984 0.0994 -0.0372
30 17ALA OC1 28 2.080 1.844 0.777 0.2977 -0.2242 0.2608
31 17ALA OC2 29 1.883 1.769 0.840 -0.3949 -0.8543 0.2069
32 2.35576 2.35576 1.66577 0.00000 0.00000 0.00000 0.00000 1.17788 1.17788