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Unverified Commit adfd84c2 authored by Evan Pretti's avatar Evan Pretti Committed by GitHub
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Add LCPO method (#5130) 

* Basic LCPO support

* Add basic test for LCPO from a prmtop file

* API for LCPOForce

* Started LCPO reference implementation

* Finished reference forces & test cases

* Use other test for finite difference since grid might have discontinuous forces

* Reference platform formatting

* Initial implementation of CPU platform

* Bugfixes

* More vectorization and improve neighbor list query speed

* Parallelize part of neighbor search

* Check box size for LCPO with periodic boundary conditions

* Fixes for updating parameters in context

* GBSAOBCForce doesn't use first & last indices for updates, so no need for this optimization here

* Changes to neighbor checking and optimization

* Fixes and minor changes

* Add global surface tension parameter

* Only process half of the pairs in the neighbor list

* Remove unnecessary checks

* Initial version of common platform implementation

* Asynchronously download neighbor list size

* Debugging

* Do pair precomputation in copyPairsToNeighborList

* Recompute interactions instead of scanning neighbor list in inner loop

* Condense position array before computations

* Also make neighbor count download asynchronous on device

* Fixes for kernel launching

* Topology-based LCPO parameter assignment

* Fixes, and use test system for LCPO with nucleic acids

* Always raise instead of warn when LCPO parameters can't be assigned

* Use Amber convention for phosphates
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wrappers/python/tests/systems/lcpo_test.pdb 0 → 100644
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REMARK 1 CREATED WITH OPENMM 8.4, 2025-12-02
ATOM 1 N ALA A 1 3.268 -3.281 -0.054 1.00 0.00 N
ATOM 2 H ALA A 1 3.660 -4.063 0.446 1.00 0.00 H
ATOM 3 H2 ALA A 1 2.275 -3.450 -0.160 1.00 0.00 H
ATOM 4 H3 ALA A 1 3.404 -2.438 0.498 1.00 0.00 H
ATOM 5 CA ALA A 1 3.903 -3.119 -1.369 1.00 0.00 C
ATOM 6 HA ALA A 1 3.334 -2.363 -1.910 1.00 0.00 H
ATOM 7 CB ALA A 1 5.327 -2.567 -1.204 1.00 0.00 C
ATOM 8 HB1 ALA A 1 5.956 -3.296 -0.691 1.00 0.00 H
ATOM 9 HB2 ALA A 1 5.756 -2.345 -2.183 1.00 0.00 H
ATOM 10 HB3 ALA A 1 5.299 -1.642 -0.626 1.00 0.00 H
ATOM 11 C ALA A 1 3.855 -4.389 -2.239 1.00 0.00 C
ATOM 12 O ALA A 1 4.708 -4.541 -3.108 1.00 0.00 O
ATOM 13 N CYS A 2 2.862 -5.280 -2.090 1.00 0.00 N
ATOM 14 H CYS A 2 2.263 -5.227 -1.268 1.00 0.00 H
ATOM 15 CA CYS A 2 2.436 -6.208 -3.150 1.00 0.00 C
ATOM 16 HA CYS A 2 2.468 -5.623 -4.062 1.00 0.00 H
ATOM 17 CB CYS A 2 3.426 -7.366 -3.337 1.00 0.00 C
ATOM 18 HB2 CYS A 2 4.436 -7.029 -3.107 1.00 0.00 H
ATOM 19 HB3 CYS A 2 3.173 -8.160 -2.636 1.00 0.00 H
ATOM 20 SG CYS A 2 3.432 -8.041 -5.024 1.00 0.00 S
ATOM 21 C CYS A 2 0.956 -6.643 -3.018 1.00 0.00 C
ATOM 22 O CYS A 2 0.549 -7.754 -3.365 1.00 0.00 O
ATOM 23 N ASP A 3 0.142 -5.722 -2.511 1.00 0.00 N
ATOM 24 H ASP A 3 0.585 -4.855 -2.225 1.00 0.00 H
ATOM 25 CA ASP A 3 -1.308 -5.784 -2.306 1.00 0.00 C
ATOM 26 HA ASP A 3 -1.800 -6.316 -3.122 1.00 0.00 H
ATOM 27 CB ASP A 3 -1.574 -6.494 -0.975 1.00 0.00 C
ATOM 28 HB2 ASP A 3 -1.129 -7.479 -0.983 1.00 0.00 H
ATOM 29 HB3 ASP A 3 -1.062 -5.929 -0.221 1.00 0.00 H
ATOM 30 CG ASP A 3 -3.019 -6.584 -0.513 1.00 0.00 C
ATOM 31 OD1 ASP A 3 -3.536 -7.604 -0.080 1.00 0.00 O
ATOM 32 OD2 ASP A 3 -3.684 -5.411 -0.519 1.00 0.00 O
ATOM 33 HD2 ASP A 3 -4.568 -5.529 -0.105 1.00 0.00 H
ATOM 34 C ASP A 3 -1.781 -4.327 -2.288 1.00 0.00 C
ATOM 35 O ASP A 3 -2.377 -3.862 -3.258 1.00 0.00 O
ATOM 36 N GLU A 4 -1.313 -3.565 -1.286 1.00 0.00 N
ATOM 37 H GLU A 4 -0.831 -4.023 -0.521 1.00 0.00 H
ATOM 38 CA GLU A 4 -0.970 -2.170 -1.514 1.00 0.00 C
ATOM 39 HA GLU A 4 -1.867 -1.657 -1.849 1.00 0.00 H
ATOM 40 CB GLU A 4 -0.518 -1.520 -0.194 1.00 0.00 C
ATOM 41 HB2 GLU A 4 -1.354 -1.561 0.507 1.00 0.00 H
ATOM 42 HB3 GLU A 4 0.306 -2.088 0.238 1.00 0.00 H
ATOM 43 CG GLU A 4 -0.100 -0.050 -0.356 1.00 0.00 C
ATOM 44 HG2 GLU A 4 -0.825 0.473 -0.981 1.00 0.00 H
ATOM 45 HG3 GLU A 4 -0.100 0.429 0.623 1.00 0.00 H
ATOM 46 CD GLU A 4 1.299 0.092 -0.946 1.00 0.00 C
ATOM 47 OE1 GLU A 4 2.244 -0.647 -0.712 1.00 0.00 O
ATOM 48 OE2 GLU A 4 1.448 1.097 -1.824 1.00 0.00 O
ATOM 49 HE2 GLU A 4 2.361 1.043 -2.113 1.00 0.00 H
ATOM 50 C GLU A 4 0.086 -2.172 -2.637 1.00 0.00 C
ATOM 51 O GLU A 4 1.066 -2.917 -2.550 1.00 0.00 O
HETATM 52 N LYN A 5 -0.186 -1.447 -3.723 1.00 0.00 N
HETATM 53 H LYN A 5 -1.016 -0.866 -3.655 1.00 0.00 H
HETATM 54 CA LYN A 5 0.227 -1.796 -5.092 1.00 0.00 C
HETATM 55 HA LYN A 5 -0.406 -2.631 -5.393 1.00 0.00 H
HETATM 56 CB LYN A 5 -0.102 -0.598 -6.005 1.00 0.00 C
HETATM 57 HB2 LYN A 5 -0.852 0.032 -5.527 1.00 0.00 H
HETATM 58 HB3 LYN A 5 0.799 0.006 -6.099 1.00 0.00 H
HETATM 59 CG LYN A 5 -0.631 -0.927 -7.414 1.00 0.00 C
HETATM 60 HG2 LYN A 5 -1.596 -1.430 -7.335 1.00 0.00 H
HETATM 61 HG3 LYN A 5 -0.782 0.017 -7.938 1.00 0.00 H
HETATM 62 CD LYN A 5 0.330 -1.810 -8.216 1.00 0.00 C
HETATM 63 HD2 LYN A 5 1.335 -1.428 -8.084 1.00 0.00 H
HETATM 64 HD3 LYN A 5 0.285 -2.825 -7.824 1.00 0.00 H
HETATM 65 CE LYN A 5 0.042 -1.884 -9.714 1.00 0.00 C
HETATM 66 HE2 LYN A 5 0.728 -2.600 -10.164 1.00 0.00 H
HETATM 67 HE3 LYN A 5 -0.980 -2.224 -9.874 1.00 0.00 H
HETATM 68 NZ LYN A 5 0.228 -0.589 -10.387 1.00 0.00 N
HETATM 69 HZ2 LYN A 5 0.198 -0.786 -11.378 1.00 0.00 H
HETATM 70 HZ3 LYN A 5 -0.656 -0.095 -10.221 1.00 0.00 H
HETATM 71 C LYN A 5 1.705 -2.235 -5.247 1.00 0.00 C
HETATM 72 O LYN A 5 2.629 -1.491 -4.922 1.00 0.00 O
ATOM 73 N CYS A 6 1.910 -3.434 -5.807 1.00 0.00 N
ATOM 74 H CYS A 6 1.100 -3.971 -6.062 1.00 0.00 H
ATOM 75 CA CYS A 6 3.228 -4.013 -6.107 1.00 0.00 C
ATOM 76 HA CYS A 6 3.788 -4.054 -5.180 1.00 0.00 H
ATOM 77 CB CYS A 6 3.040 -5.448 -6.632 1.00 0.00 C
ATOM 78 HB2 CYS A 6 2.961 -5.417 -7.719 1.00 0.00 H
ATOM 79 HB3 CYS A 6 2.104 -5.854 -6.249 1.00 0.00 H
ATOM 80 SG CYS A 6 4.355 -6.615 -6.175 1.00 0.00 S
ATOM 81 C CYS A 6 4.041 -3.154 -7.095 1.00 0.00 C
ATOM 82 O CYS A 6 3.473 -2.627 -8.056 1.00 0.00 O
ATOM 83 N VAL A 7 5.351 -3.005 -6.869 1.00 0.00 N
ATOM 84 H VAL A 7 5.794 -3.555 -6.142 1.00 0.00 H
ATOM 85 CA VAL A 7 6.226 -2.015 -7.534 1.00 0.00 C
ATOM 86 HA VAL A 7 5.805 -1.773 -8.506 1.00 0.00 H
ATOM 87 CB VAL A 7 6.267 -0.723 -6.693 1.00 0.00 C
ATOM 88 HB VAL A 7 5.238 -0.430 -6.481 1.00 0.00 H
ATOM 89 CG1 VAL A 7 6.972 -0.891 -5.342 1.00 0.00 C
ATOM 90 HG11 VAL A 7 8.019 -1.154 -5.496 1.00 0.00 H
ATOM 91 HG12 VAL A 7 6.909 0.034 -4.772 1.00 0.00 H
ATOM 92 HG13 VAL A 7 6.493 -1.688 -4.773 1.00 0.00 H
ATOM 93 CG2 VAL A 7 6.923 0.429 -7.459 1.00 0.00 C
ATOM 94 HG21 VAL A 7 6.429 0.557 -8.421 1.00 0.00 H
ATOM 95 HG22 VAL A 7 6.847 1.350 -6.884 1.00 0.00 H
ATOM 96 HG23 VAL A 7 7.975 0.201 -7.636 1.00 0.00 H
ATOM 97 C VAL A 7 7.612 -2.577 -7.850 1.00 0.00 C
ATOM 98 O VAL A 7 8.099 -3.403 -7.049 1.00 0.00 O
ATOM 99 OXT VAL A 7 8.140 -2.186 -8.914 1.00 0.00 O
TER 100 VAL A 7
HETATM 101 H1 ACE B 1 -7.943 -13.974 5.331 1.00 0.00 H
HETATM 102 CH3 ACE B 1 -8.223 -13.239 4.578 1.00 0.00 C
HETATM 103 H2 ACE B 1 -8.899 -12.506 5.017 1.00 0.00 H
HETATM 104 H3 ACE B 1 -8.702 -13.732 3.735 1.00 0.00 H
HETATM 105 C ACE B 1 -6.977 -12.532 4.098 1.00 0.00 C
HETATM 106 O ACE B 1 -5.889 -12.860 4.560 1.00 0.00 O
ATOM 107 N ARG B 2 -7.162 -11.594 3.165 1.00 0.00 N
ATOM 108 H ARG B 2 -8.109 -11.448 2.847 1.00 0.00 H
ATOM 109 CA ARG B 2 -6.166 -10.658 2.615 1.00 0.00 C
ATOM 110 HA ARG B 2 -5.560 -10.244 3.428 1.00 0.00 H
ATOM 111 CB ARG B 2 -5.251 -11.410 1.622 1.00 0.00 C
ATOM 112 HB2 ARG B 2 -4.682 -12.157 2.174 1.00 0.00 H
ATOM 113 HB3 ARG B 2 -5.872 -11.932 0.891 1.00 0.00 H
ATOM 114 CG ARG B 2 -4.266 -10.514 0.856 1.00 0.00 C
ATOM 115 HG2 ARG B 2 -4.836 -9.896 0.161 1.00 0.00 H
ATOM 116 HG3 ARG B 2 -3.739 -9.866 1.554 1.00 0.00 H
ATOM 117 CD ARG B 2 -3.236 -11.343 0.068 1.00 0.00 C
ATOM 118 HD2 ARG B 2 -2.387 -11.586 0.705 1.00 0.00 H
ATOM 119 HD3 ARG B 2 -3.704 -12.279 -0.242 1.00 0.00 H
ATOM 120 NE ARG B 2 -2.805 -10.643 -1.152 1.00 0.00 N
ATOM 121 HE ARG B 2 -3.523 -10.526 -1.868 1.00 0.00 H
ATOM 122 CZ ARG B 2 -1.660 -10.074 -1.467 1.00 0.00 C
ATOM 123 NH1 ARG B 2 -0.598 -10.115 -0.703 1.00 0.00 N
ATOM 124 HH11 ARG B 2 -0.662 -10.549 0.205 1.00 0.00 H
ATOM 125 HH12 ARG B 2 0.218 -9.562 -0.949 1.00 0.00 H
ATOM 126 NH2 ARG B 2 -1.591 -9.430 -2.592 1.00 0.00 N
ATOM 127 HH21 ARG B 2 -2.482 -9.177 -3.037 1.00 0.00 H
ATOM 128 HH22 ARG B 2 -0.750 -8.935 -2.865 1.00 0.00 H
ATOM 129 C ARG B 2 -6.918 -9.498 1.945 1.00 0.00 C
ATOM 130 O ARG B 2 -7.752 -9.740 1.074 1.00 0.00 O
ATOM 131 N ASN B 3 -6.668 -8.268 2.380 1.00 0.00 N
ATOM 132 H ASN B 3 -6.065 -8.180 3.198 1.00 0.00 H
ATOM 133 CA ASN B 3 -7.317 -7.031 1.920 1.00 0.00 C
ATOM 134 HA ASN B 3 -8.391 -7.198 1.824 1.00 0.00 H
ATOM 135 CB ASN B 3 -7.072 -6.010 3.046 1.00 0.00 C
ATOM 136 HB2 ASN B 3 -7.404 -6.434 3.993 1.00 0.00 H
ATOM 137 HB3 ASN B 3 -6.000 -5.827 3.117 1.00 0.00 H
ATOM 138 CG ASN B 3 -7.757 -4.668 2.910 1.00 0.00 C
ATOM 139 OD1 ASN B 3 -8.690 -4.468 2.148 1.00 0.00 O
ATOM 140 ND2 ASN B 3 -7.327 -3.727 3.717 1.00 0.00 N
ATOM 141 HD21 ASN B 3 -7.746 -2.813 3.660 1.00 0.00 H
ATOM 142 HD22 ASN B 3 -6.597 -3.959 4.380 1.00 0.00 H
ATOM 143 C ASN B 3 -6.789 -6.575 0.539 1.00 0.00 C
ATOM 144 O ASN B 3 -6.050 -5.597 0.443 1.00 0.00 O
ATOM 145 N ASP B 4 -7.055 -7.345 -0.523 1.00 0.00 N
ATOM 146 H ASP B 4 -7.615 -8.174 -0.374 1.00 0.00 H
ATOM 147 CA ASP B 4 -6.337 -7.228 -1.805 1.00 0.00 C
ATOM 148 HA ASP B 4 -5.307 -7.052 -1.540 1.00 0.00 H
ATOM 149 CB ASP B 4 -6.347 -8.574 -2.557 1.00 0.00 C
ATOM 150 HB2 ASP B 4 -6.755 -9.345 -1.902 1.00 0.00 H
ATOM 151 HB3 ASP B 4 -7.001 -8.510 -3.429 1.00 0.00 H
ATOM 152 CG ASP B 4 -4.948 -9.029 -3.004 1.00 0.00 C
ATOM 153 OD1 ASP B 4 -4.734 -10.258 -3.090 1.00 0.00 O
ATOM 154 OD2 ASP B 4 -4.030 -8.199 -3.201 1.00 0.00 O
ATOM 155 C ASP B 4 -6.732 -6.039 -2.707 1.00 0.00 C
ATOM 156 O ASP B 4 -7.847 -5.968 -3.223 1.00 0.00 O
ATOM 157 N CYS B 5 -5.732 -5.189 -2.983 1.00 0.00 N
ATOM 158 H CYS B 5 -4.866 -5.361 -2.496 1.00 0.00 H
ATOM 159 CA CYS B 5 -5.710 -4.070 -3.933 1.00 0.00 C
ATOM 160 HA CYS B 5 -4.679 -3.721 -3.928 1.00 0.00 H
ATOM 161 CB CYS B 5 -5.959 -4.615 -5.351 1.00 0.00 C
ATOM 162 HB2 CYS B 5 -5.422 -5.558 -5.467 1.00 0.00 H
ATOM 163 HB3 CYS B 5 -7.025 -4.816 -5.466 1.00 0.00 H
ATOM 164 SG CYS B 5 -5.396 -3.466 -6.648 1.00 0.00 S
ATOM 165 HG CYS B 5 -6.382 -2.557 -6.520 1.00 0.00 H
ATOM 166 C CYS B 5 -6.553 -2.820 -3.582 1.00 0.00 C
ATOM 167 O CYS B 5 -7.572 -2.858 -2.897 1.00 0.00 O
ATOM 168 N GLN B 6 -6.103 -1.678 -4.113 1.00 0.00 N
ATOM 169 H GLN B 6 -5.257 -1.747 -4.661 1.00 0.00 H
ATOM 170 CA GLN B 6 -6.786 -0.376 -4.134 1.00 0.00 C
ATOM 171 HA GLN B 6 -7.764 -0.483 -3.661 1.00 0.00 H
ATOM 172 CB GLN B 6 -5.974 0.636 -3.289 1.00 0.00 C
ATOM 173 HB2 GLN B 6 -6.620 1.489 -3.075 1.00 0.00 H
ATOM 174 HB3 GLN B 6 -5.742 0.172 -2.327 1.00 0.00 H
ATOM 175 CG GLN B 6 -4.661 1.186 -3.891 1.00 0.00 C
ATOM 176 HG2 GLN B 6 -4.869 1.805 -4.761 1.00 0.00 H
ATOM 177 HG3 GLN B 6 -4.195 1.837 -3.155 1.00 0.00 H
ATOM 178 CD GLN B 6 -3.657 0.109 -4.278 1.00 0.00 C
ATOM 179 OE1 GLN B 6 -2.842 -0.334 -3.491 1.00 0.00 O
ATOM 180 NE2 GLN B 6 -3.657 -0.356 -5.505 1.00 0.00 N
ATOM 181 HE21 GLN B 6 -3.001 -1.082 -5.724 1.00 0.00 H
ATOM 182 HE22 GLN B 6 -4.185 0.135 -6.224 1.00 0.00 H
ATOM 183 C GLN B 6 -7.042 0.059 -5.596 1.00 0.00 C
ATOM 184 O GLN B 6 -7.126 -0.786 -6.486 1.00 0.00 O
ATOM 185 N GLU B 7 -7.130 1.362 -5.886 1.00 0.00 N
ATOM 186 H GLU B 7 -7.024 2.026 -5.135 1.00 0.00 H
ATOM 187 CA GLU B 7 -7.062 1.873 -7.266 1.00 0.00 C
ATOM 188 HA GLU B 7 -7.917 1.474 -7.813 1.00 0.00 H
ATOM 189 CB GLU B 7 -7.171 3.411 -7.246 1.00 0.00 C
ATOM 190 HB2 GLU B 7 -7.865 3.702 -6.456 1.00 0.00 H
ATOM 191 HB3 GLU B 7 -6.195 3.831 -7.002 1.00 0.00 H
ATOM 192 CG GLU B 7 -7.691 4.042 -8.548 1.00 0.00 C
ATOM 193 HG2 GLU B 7 -8.733 3.742 -8.685 1.00 0.00 H
ATOM 194 HG3 GLU B 7 -7.670 5.129 -8.441 1.00 0.00 H
ATOM 195 CD GLU B 7 -6.877 3.644 -9.779 1.00 0.00 C
ATOM 196 OE1 GLU B 7 -5.674 3.966 -9.836 1.00 0.00 O
ATOM 197 OE2 GLU B 7 -7.401 2.923 -10.656 1.00 0.00 O
ATOM 198 C GLU B 7 -5.773 1.376 -7.964 1.00 0.00 C
ATOM 199 O GLU B 7 -4.683 1.422 -7.389 1.00 0.00 O
ATOM 200 N GLY B 8 -5.887 0.838 -9.181 1.00 0.00 N
ATOM 201 H GLY B 8 -6.758 0.967 -9.682 1.00 0.00 H
ATOM 202 CA GLY B 8 -4.836 0.041 -9.824 1.00 0.00 C
ATOM 203 HA2 GLY B 8 -4.563 -0.784 -9.165 1.00 0.00 H
ATOM 204 HA3 GLY B 8 -5.243 -0.379 -10.742 1.00 0.00 H
ATOM 205 C GLY B 8 -3.555 0.796 -10.194 1.00 0.00 C
ATOM 206 O GLY B 8 -2.512 0.168 -10.368 1.00 0.00 O
ATOM 207 N HIS B 9 -3.592 2.124 -10.302 1.00 0.00 N
ATOM 208 H HIS B 9 -4.470 2.610 -10.119 1.00 0.00 H
ATOM 209 CA HIS B 9 -2.454 2.951 -10.714 1.00 0.00 C
ATOM 210 HA HIS B 9 -1.778 2.334 -11.305 1.00 0.00 H
ATOM 211 CB HIS B 9 -2.942 4.092 -11.624 1.00 0.00 C
ATOM 212 HB2 HIS B 9 -3.464 4.829 -11.013 1.00 0.00 H
ATOM 213 HB3 HIS B 9 -2.077 4.586 -12.069 1.00 0.00 H
ATOM 214 CG HIS B 9 -3.876 3.648 -12.727 1.00 0.00 C
ATOM 215 ND1 HIS B 9 -5.214 3.368 -12.580 1.00 0.00 N
ATOM 216 HD1 HIS B 9 -5.754 3.456 -11.709 1.00 0.00 H
ATOM 217 CE1 HIS B 9 -5.679 2.904 -13.747 1.00 0.00 C
ATOM 218 HE1 HIS B 9 -6.700 2.586 -13.913 1.00 0.00 H
ATOM 219 NE2 HIS B 9 -4.698 2.873 -14.667 1.00 0.00 N
ATOM 220 CD2 HIS B 9 -3.546 3.336 -14.018 1.00 0.00 C
ATOM 221 HD2 HIS B 9 -2.559 3.406 -14.451 1.00 0.00 H
ATOM 222 C HIS B 9 -1.635 3.485 -9.527 1.00 0.00 C
ATOM 223 O HIS B 9 -0.636 4.177 -9.741 1.00 0.00 O
ATOM 224 N HIS B 10 -2.033 3.180 -8.283 1.00 0.00 N
ATOM 225 H HIS B 10 -2.865 2.611 -8.176 1.00 0.00 H
ATOM 226 CA HIS B 10 -1.407 3.712 -7.070 1.00 0.00 C
ATOM 227 HA HIS B 10 -1.555 4.792 -7.052 1.00 0.00 H
ATOM 228 CB HIS B 10 -2.099 3.156 -5.819 1.00 0.00 C
ATOM 229 HB2 HIS B 10 -3.121 3.527 -5.771 1.00 0.00 H
ATOM 230 HB3 HIS B 10 -2.134 2.069 -5.892 1.00 0.00 H
ATOM 231 CG HIS B 10 -1.369 3.523 -4.548 1.00 0.00 C
ATOM 232 ND1 HIS B 10 -0.701 4.732 -4.319 1.00 0.00 N
ATOM 233 CE1 HIS B 10 -0.180 4.625 -3.085 1.00 0.00 C
ATOM 234 HE1 HIS B 10 0.399 5.387 -2.581 1.00 0.00 H
ATOM 235 NE2 HIS B 10 -0.477 3.435 -2.548 1.00 0.00 N
ATOM 236 HE2 HIS B 10 -0.243 3.154 -1.598 1.00 0.00 H
ATOM 237 CD2 HIS B 10 -1.221 2.723 -3.454 1.00 0.00 C
ATOM 238 HD2 HIS B 10 -1.609 1.727 -3.323 1.00 0.00 H
ATOM 239 C HIS B 10 0.103 3.448 -7.001 1.00 0.00 C
ATOM 240 O HIS B 10 0.544 2.320 -6.820 1.00 0.00 O
ATOM 241 N HIS B 11 0.886 4.525 -7.084 1.00 0.00 N
ATOM 242 H HIS B 11 0.421 5.390 -7.307 1.00 0.00 H
ATOM 243 CA HIS B 11 2.312 4.591 -6.727 1.00 0.00 C
ATOM 244 HA HIS B 11 2.506 3.823 -5.980 1.00 0.00 H
ATOM 245 CB HIS B 11 3.195 4.282 -7.953 1.00 0.00 C
ATOM 246 HB2 HIS B 11 2.907 4.923 -8.787 1.00 0.00 H
ATOM 247 HB3 HIS B 11 4.236 4.493 -7.705 1.00 0.00 H
ATOM 248 CG HIS B 11 3.112 2.833 -8.363 1.00 0.00 C
ATOM 249 ND1 HIS B 11 3.647 1.780 -7.646 1.00 0.00 N
ATOM 250 HD1 HIS B 11 4.185 1.872 -6.780 1.00 0.00 H
ATOM 251 CE1 HIS B 11 3.158 0.635 -8.153 1.00 0.00 C
ATOM 252 HE1 HIS B 11 3.312 -0.350 -7.725 1.00 0.00 H
ATOM 253 NE2 HIS B 11 2.335 0.930 -9.180 1.00 0.00 N
ATOM 254 HE2 HIS B 11 1.698 0.264 -9.638 1.00 0.00 H
ATOM 255 CD2 HIS B 11 2.289 2.307 -9.322 1.00 0.00 C
ATOM 256 HD2 HIS B 11 1.613 2.867 -9.955 1.00 0.00 H
ATOM 257 C HIS B 11 2.626 5.926 -6.036 1.00 0.00 C
ATOM 258 O HIS B 11 3.625 6.582 -6.326 1.00 0.00 O
ATOM 259 N ILE B 12 1.702 6.385 -5.189 1.00 0.00 N
ATOM 260 H ILE B 12 0.921 5.777 -4.958 1.00 0.00 H
ATOM 261 CA ILE B 12 1.789 7.669 -4.492 1.00 0.00 C
ATOM 262 HA ILE B 12 2.158 8.419 -5.192 1.00 0.00 H
ATOM 263 CB ILE B 12 0.396 8.136 -3.992 1.00 0.00 C
ATOM 264 HB ILE B 12 0.028 7.411 -3.267 1.00 0.00 H
ATOM 265 CG2 ILE B 12 0.513 9.494 -3.272 1.00 0.00 C
ATOM 266 HG21 ILE B 12 0.900 10.254 -3.951 1.00 0.00 H
ATOM 267 HG22 ILE B 12 -0.461 9.806 -2.897 1.00 0.00 H
ATOM 268 HG23 ILE B 12 1.171 9.408 -2.409 1.00 0.00 H
ATOM 269 CG1 ILE B 12 -0.632 8.227 -5.147 1.00 0.00 C
ATOM 270 HG12 ILE B 12 -0.395 9.081 -5.783 1.00 0.00 H
ATOM 271 HG13 ILE B 12 -0.580 7.330 -5.762 1.00 0.00 H
ATOM 272 CD1 ILE B 12 -2.085 8.336 -4.666 1.00 0.00 C
ATOM 273 HD11 ILE B 12 -2.251 9.279 -4.147 1.00 0.00 H
ATOM 274 HD12 ILE B 12 -2.753 8.290 -5.526 1.00 0.00 H
ATOM 275 HD13 ILE B 12 -2.317 7.506 -3.997 1.00 0.00 H
ATOM 276 C ILE B 12 2.793 7.549 -3.340 1.00 0.00 C
ATOM 277 O ILE B 12 2.583 6.783 -2.405 1.00 0.00 O
ATOM 278 N LEU B 13 3.862 8.345 -3.384 1.00 0.00 N
ATOM 279 H LEU B 13 4.014 8.893 -4.213 1.00 0.00 H
ATOM 280 CA LEU B 13 4.716 8.602 -2.223 1.00 0.00 C
ATOM 281 HA LEU B 13 4.885 7.662 -1.700 1.00 0.00 H
ATOM 282 CB LEU B 13 6.079 9.112 -2.722 1.00 0.00 C
ATOM 283 HB2 LEU B 13 6.542 8.303 -3.289 1.00 0.00 H
ATOM 284 HB3 LEU B 13 5.912 9.948 -3.404 1.00 0.00 H
ATOM 285 CG LEU B 13 7.067 9.583 -1.637 1.00 0.00 C
ATOM 286 HG LEU B 13 6.721 10.525 -1.213 1.00 0.00 H
ATOM 287 CD1 LEU B 13 7.270 8.579 -0.500 1.00 0.00 C
ATOM 288 HD11 LEU B 13 7.573 7.610 -0.898 1.00 0.00 H
ATOM 289 HD12 LEU B 13 8.032 8.957 0.180 1.00 0.00 H
ATOM 290 HD13 LEU B 13 6.347 8.460 0.065 1.00 0.00 H
ATOM 291 CD2 LEU B 13 8.419 9.821 -2.311 1.00 0.00 C
ATOM 292 HD21 LEU B 13 8.306 10.528 -3.131 1.00 0.00 H
ATOM 293 HD22 LEU B 13 9.120 10.231 -1.588 1.00 0.00 H
ATOM 294 HD23 LEU B 13 8.817 8.881 -2.694 1.00 0.00 H
ATOM 295 C LEU B 13 3.979 9.561 -1.273 1.00 0.00 C
ATOM 296 O LEU B 13 4.071 10.781 -1.422 1.00 0.00 O
ATOM 297 N LYS B 14 3.169 9.011 -0.361 1.00 0.00 N
ATOM 298 H LYS B 14 3.131 7.995 -0.334 1.00 0.00 H
ATOM 299 CA LYS B 14 2.219 9.773 0.475 1.00 0.00 C
ATOM 300 HA LYS B 14 1.666 10.441 -0.184 1.00 0.00 H
ATOM 301 CB LYS B 14 1.221 8.775 1.093 1.00 0.00 C
ATOM 302 HB2 LYS B 14 0.903 8.088 0.307 1.00 0.00 H
ATOM 303 HB3 LYS B 14 1.707 8.192 1.872 1.00 0.00 H
ATOM 304 CG LYS B 14 -0.031 9.471 1.647 1.00 0.00 C
ATOM 305 HG2 LYS B 14 0.230 10.084 2.510 1.00 0.00 H
ATOM 306 HG3 LYS B 14 -0.413 10.134 0.868 1.00 0.00 H
ATOM 307 CD LYS B 14 -1.167 8.500 2.020 1.00 0.00 C
ATOM 308 HD2 LYS B 14 -2.109 9.027 1.868 1.00 0.00 H
ATOM 309 HD3 LYS B 14 -1.173 7.644 1.343 1.00 0.00 H
ATOM 310 CE LYS B 14 -1.156 8.019 3.478 1.00 0.00 C
ATOM 311 HE2 LYS B 14 -1.010 8.873 4.143 1.00 0.00 H
ATOM 312 HE3 LYS B 14 -2.138 7.587 3.690 1.00 0.00 H
ATOM 313 NZ LYS B 14 -0.135 6.985 3.738 1.00 0.00 N
ATOM 314 HZ1 LYS B 14 0.821 7.285 3.597 1.00 0.00 H
ATOM 315 HZ2 LYS B 14 -0.211 6.615 4.681 1.00 0.00 H
ATOM 316 HZ3 LYS B 14 -0.269 6.188 3.115 1.00 0.00 H
ATOM 317 C LYS B 14 2.918 10.680 1.502 1.00 0.00 C
ATOM 318 O LYS B 14 2.446 11.778 1.789 1.00 0.00 O
ATOM 319 N MET B 15 4.091 10.271 1.977 1.00 0.00 N
ATOM 320 H MET B 15 4.317 9.299 1.779 1.00 0.00 H
ATOM 321 CA MET B 15 5.131 11.036 2.671 1.00 0.00 C
ATOM 322 HA MET B 15 4.659 11.655 3.435 1.00 0.00 H
ATOM 323 CB MET B 15 6.056 10.013 3.365 1.00 0.00 C
ATOM 324 HB2 MET B 15 5.448 9.385 4.008 1.00 0.00 H
ATOM 325 HB3 MET B 15 6.508 9.369 2.609 1.00 0.00 H
ATOM 326 CG MET B 15 7.175 10.578 4.238 1.00 0.00 C
ATOM 327 HG2 MET B 15 7.670 9.739 4.725 1.00 0.00 H
ATOM 328 HG3 MET B 15 7.906 11.041 3.586 1.00 0.00 H
ATOM 329 SD MET B 15 6.685 11.761 5.526 1.00 0.00 S
ATOM 330 CE MET B 15 5.712 10.660 6.591 1.00 0.00 C
ATOM 331 HE1 MET B 15 6.313 9.794 6.873 1.00 0.00 H
ATOM 332 HE2 MET B 15 5.405 11.194 7.490 1.00 0.00 H
ATOM 333 HE3 MET B 15 4.824 10.320 6.059 1.00 0.00 H
ATOM 334 C MET B 15 5.839 11.973 1.673 1.00 0.00 C
ATOM 335 O MET B 15 7.035 11.863 1.401 1.00 0.00 O
ATOM 336 N PHE B 16 5.052 12.839 1.032 1.00 0.00 N
ATOM 337 H PHE B 16 4.072 12.848 1.287 1.00 0.00 H
ATOM 338 CA PHE B 16 5.427 13.499 -0.217 1.00 0.00 C
ATOM 339 HA PHE B 16 5.701 12.705 -0.909 1.00 0.00 H
ATOM 340 CB PHE B 16 4.196 14.211 -0.791 1.00 0.00 C
ATOM 341 HB2 PHE B 16 3.352 13.518 -0.784 1.00 0.00 H
ATOM 342 HB3 PHE B 16 3.934 15.054 -0.150 1.00 0.00 H
ATOM 343 CG PHE B 16 4.398 14.699 -2.210 1.00 0.00 C
ATOM 344 CD1 PHE B 16 4.916 15.985 -2.454 1.00 0.00 C
ATOM 345 HD1 PHE B 16 5.143 16.641 -1.625 1.00 0.00 H
ATOM 346 CE1 PHE B 16 5.153 16.410 -3.774 1.00 0.00 C
ATOM 347 HE1 PHE B 16 5.554 17.396 -3.959 1.00 0.00 H
ATOM 348 CZ PHE B 16 4.872 15.550 -4.851 1.00 0.00 C
ATOM 349 HZ PHE B 16 5.054 15.875 -5.866 1.00 0.00 H
ATOM 350 CE2 PHE B 16 4.354 14.265 -4.609 1.00 0.00 C
ATOM 351 HE2 PHE B 16 4.140 13.601 -5.434 1.00 0.00 H
ATOM 352 CD2 PHE B 16 4.119 13.840 -3.290 1.00 0.00 C
ATOM 353 HD2 PHE B 16 3.734 12.846 -3.101 1.00 0.00 H
ATOM 354 C PHE B 16 6.625 14.457 -0.048 1.00 0.00 C
ATOM 355 O PHE B 16 6.616 15.284 0.866 1.00 0.00 O
ATOM 356 N PRO B 17 7.663 14.387 -0.910 1.00 0.00 N
ATOM 357 CD PRO B 17 7.739 13.597 -2.128 1.00 0.00 C
ATOM 358 HD2 PRO B 17 6.773 13.483 -2.617 1.00 0.00 H
ATOM 359 HD3 PRO B 17 8.162 12.619 -1.895 1.00 0.00 H
ATOM 360 CG PRO B 17 8.685 14.375 -3.033 1.00 0.00 C
ATOM 361 HG2 PRO B 17 8.146 15.196 -3.508 1.00 0.00 H
ATOM 362 HG3 PRO B 17 9.151 13.731 -3.779 1.00 0.00 H
ATOM 363 CB PRO B 17 9.703 14.926 -2.036 1.00 0.00 C
ATOM 364 HB2 PRO B 17 10.159 15.848 -2.398 1.00 0.00 H
ATOM 365 HB3 PRO B 17 10.472 14.171 -1.864 1.00 0.00 H
ATOM 366 CA PRO B 17 8.899 15.166 -0.747 1.00 0.00 C
ATOM 367 HA PRO B 17 8.645 16.223 -0.663 1.00 0.00 H
ATOM 368 C PRO B 17 9.736 14.754 0.479 1.00 0.00 C
ATOM 369 O PRO B 17 10.631 15.486 0.895 1.00 0.00 O
ATOM 370 N SER B 18 9.470 13.563 1.016 1.00 0.00 N
ATOM 371 H SER B 18 8.713 13.029 0.606 1.00 0.00 H
ATOM 372 CA SER B 18 10.188 12.866 2.083 1.00 0.00 C
ATOM 373 HA SER B 18 11.214 13.228 2.141 1.00 0.00 H
ATOM 374 CB SER B 18 9.482 13.217 3.403 1.00 0.00 C
ATOM 375 HB2 SER B 18 9.595 14.287 3.582 1.00 0.00 H
ATOM 376 HB3 SER B 18 8.416 13.017 3.302 1.00 0.00 H
ATOM 377 OG SER B 18 9.993 12.516 4.521 1.00 0.00 O
ATOM 378 HG SER B 18 9.294 12.470 5.185 1.00 0.00 H
ATOM 379 C SER B 18 10.239 11.367 1.702 1.00 0.00 C
ATOM 380 O SER B 18 10.200 11.052 0.512 1.00 0.00 O
ATOM 381 N THR B 19 10.367 10.428 2.643 1.00 0.00 N
ATOM 382 H THR B 19 10.428 10.731 3.607 1.00 0.00 H
ATOM 383 CA THR B 19 10.477 8.982 2.354 1.00 0.00 C
ATOM 384 HA THR B 19 10.096 8.784 1.353 1.00 0.00 H
ATOM 385 CB THR B 19 11.938 8.502 2.394 1.00 0.00 C
ATOM 386 HB THR B 19 11.950 7.424 2.232 1.00 0.00 H
ATOM 387 CG2 THR B 19 12.820 9.149 1.328 1.00 0.00 C
ATOM 388 HG21 THR B 19 12.918 10.217 1.519 1.00 0.00 H
ATOM 389 HG22 THR B 19 13.808 8.689 1.353 1.00 0.00 H
ATOM 390 HG23 THR B 19 12.377 8.996 0.344 1.00 0.00 H
ATOM 391 OG1 THR B 19 12.515 8.773 3.653 1.00 0.00 O
ATOM 392 HG1 THR B 19 11.893 8.440 4.315 1.00 0.00 H
ATOM 393 C THR B 19 9.677 8.118 3.326 1.00 0.00 C
ATOM 394 O THR B 19 9.814 8.275 4.540 1.00 0.00 O
ATOM 395 N TRP B 20 8.934 7.140 2.799 1.00 0.00 N
ATOM 396 H TRP B 20 8.837 7.086 1.797 1.00 0.00 H
ATOM 397 CA TRP B 20 8.496 5.969 3.569 1.00 0.00 C
ATOM 398 HA TRP B 20 8.006 6.328 4.473 1.00 0.00 H
ATOM 399 CB TRP B 20 7.463 5.178 2.754 1.00 0.00 C
ATOM 400 HB2 TRP B 20 6.642 5.842 2.496 1.00 0.00 H
ATOM 401 HB3 TRP B 20 7.931 4.883 1.813 1.00 0.00 H
ATOM 402 CG TRP B 20 6.896 3.939 3.395 1.00 0.00 C
ATOM 403 CD1 TRP B 20 6.719 2.762 2.753 1.00 0.00 C
ATOM 404 HD1 TRP B 20 6.954 2.569 1.712 1.00 0.00 H
ATOM 405 NE1 TRP B 20 6.177 1.837 3.618 1.00 0.00 N
ATOM 406 HE1 TRP B 20 6.009 0.853 3.376 1.00 0.00 H
ATOM 407 CE2 TRP B 20 5.978 2.358 4.871 1.00 0.00 C
ATOM 408 CZ2 TRP B 20 5.529 1.788 6.069 1.00 0.00 C
ATOM 409 HZ2 TRP B 20 5.210 0.754 6.075 1.00 0.00 H
ATOM 410 CH2 TRP B 20 5.556 2.553 7.245 1.00 0.00 C
ATOM 411 HH2 TRP B 20 5.263 2.106 8.184 1.00 0.00 H
ATOM 412 CZ3 TRP B 20 5.990 3.890 7.192 1.00 0.00 C
ATOM 413 HZ3 TRP B 20 6.040 4.478 8.098 1.00 0.00 H
ATOM 414 CE3 TRP B 20 6.388 4.464 5.968 1.00 0.00 C
ATOM 415 HE3 TRP B 20 6.688 5.501 5.945 1.00 0.00 H
ATOM 416 CD2 TRP B 20 6.418 3.711 4.769 1.00 0.00 C
ATOM 417 C TRP B 20 9.698 5.097 3.990 1.00 0.00 C
ATOM 418 O TRP B 20 10.806 5.266 3.474 1.00 0.00 O
ATOM 419 N TYR B 21 9.498 4.174 4.936 1.00 0.00 N
ATOM 420 H TYR B 21 8.559 4.062 5.296 1.00 0.00 H
ATOM 421 CA TYR B 21 10.567 3.355 5.525 1.00 0.00 C
ATOM 422 HA TYR B 21 11.361 3.273 4.782 1.00 0.00 H
ATOM 423 CB TYR B 21 11.151 4.101 6.740 1.00 0.00 C
ATOM 424 HB2 TYR B 21 11.046 5.177 6.586 1.00 0.00 H
ATOM 425 HB3 TYR B 21 10.575 3.850 7.631 1.00 0.00 H
ATOM 426 CG TYR B 21 12.625 3.829 6.978 1.00 0.00 C
ATOM 427 CD1 TYR B 21 13.034 2.881 7.935 1.00 0.00 C
ATOM 428 HD1 TYR B 21 12.287 2.331 8.494 1.00 0.00 H
ATOM 429 CE1 TYR B 21 14.403 2.620 8.133 1.00 0.00 C
ATOM 430 HE1 TYR B 21 14.706 1.880 8.856 1.00 0.00 H
ATOM 431 CZ TYR B 21 15.367 3.317 7.373 1.00 0.00 C
ATOM 432 OH TYR B 21 16.689 3.055 7.552 1.00 0.00 O
ATOM 433 HH TYR B 21 16.811 2.269 8.083 1.00 0.00 H
ATOM 434 CE2 TYR B 21 14.959 4.271 6.419 1.00 0.00 C
ATOM 435 HE2 TYR B 21 15.701 4.793 5.835 1.00 0.00 H
ATOM 436 CD2 TYR B 21 13.588 4.523 6.220 1.00 0.00 C
ATOM 437 HD2 TYR B 21 13.267 5.240 5.473 1.00 0.00 H
ATOM 438 C TYR B 21 10.149 1.897 5.831 1.00 0.00 C
ATOM 439 O TYR B 21 10.725 1.252 6.707 1.00 0.00 O
HETATM 440 N NME B 22 9.141 1.376 5.118 1.00 0.00 N
HETATM 441 H NME B 22 8.686 1.962 4.432 1.00 0.00 H
HETATM 442 C NME B 22 8.640 0.007 5.242 1.00 0.00 C
HETATM 443 H1 NME B 22 8.482 -0.418 4.249 1.00 0.00 H
HETATM 444 H2 NME B 22 9.346 -0.622 5.786 1.00 0.00 H
HETATM 445 H3 NME B 22 7.683 0.004 5.765 1.00 0.00 H
TER 446 NME B 22
ATOM 447 HO5' DA C 1 -0.665 -8.246 6.230 1.00 0.00 H
ATOM 448 O5' DA C 1 -0.324 -8.702 7.016 1.00 0.00 O
ATOM 449 C5' DA C 1 -1.385 -9.086 7.888 1.00 0.00 C
ATOM 450 H5' DA C 1 -0.957 -9.623 8.735 1.00 0.00 H
ATOM 451 H5'' DA C 1 -2.051 -9.770 7.362 1.00 0.00 H
ATOM 452 C4' DA C 1 -2.227 -7.922 8.443 1.00 0.00 C
ATOM 453 H4' DA C 1 -3.052 -8.342 9.020 1.00 0.00 H
ATOM 454 O4' DA C 1 -1.477 -7.075 9.309 1.00 0.00 O
ATOM 455 C1' DA C 1 -1.766 -5.712 9.022 1.00 0.00 C
ATOM 456 H1' DA C 1 -1.980 -5.163 9.943 1.00 0.00 H
ATOM 457 N9 DA C 1 -0.561 -5.094 8.400 1.00 0.00 N
ATOM 458 C8 DA C 1 -0.232 -4.972 7.072 1.00 0.00 C
ATOM 459 H8 DA C 1 -0.837 -5.381 6.288 1.00 0.00 H
ATOM 460 N7 DA C 1 0.868 -4.320 6.827 1.00 0.00 N
ATOM 461 C5 DA C 1 1.294 -3.949 8.107 1.00 0.00 C
ATOM 462 C6 DA C 1 2.358 -3.164 8.608 1.00 0.00 C
ATOM 463 N6 DA C 1 3.245 -2.521 7.874 1.00 0.00 N
ATOM 464 H61 DA C 1 3.920 -1.962 8.354 1.00 0.00 H
ATOM 465 H62 DA C 1 3.115 -2.472 6.869 1.00 0.00 H
ATOM 466 N1 DA C 1 2.505 -2.953 9.916 1.00 0.00 N
ATOM 467 C2 DA C 1 1.612 -3.497 10.728 1.00 0.00 C
ATOM 468 H2 DA C 1 1.759 -3.305 11.782 1.00 0.00 H
ATOM 469 N3 DA C 1 0.555 -4.239 10.421 1.00 0.00 N
ATOM 470 C4 DA C 1 0.445 -4.428 9.072 1.00 0.00 C
ATOM 471 C3' DA C 1 -2.843 -7.041 7.360 1.00 0.00 C
ATOM 472 H3' DA C 1 -2.116 -6.922 6.571 1.00 0.00 H
ATOM 473 C2' DA C 1 -3.015 -5.735 8.125 1.00 0.00 C
ATOM 474 H2' DA C 1 -3.074 -4.876 7.461 1.00 0.00 H
ATOM 475 H2'' DA C 1 -3.916 -5.782 8.737 1.00 0.00 H
ATOM 476 O3' DA C 1 -4.038 -7.602 6.844 1.00 0.00 O
ATOM 477 P DC C 2 -4.778 -7.043 5.519 1.00 0.00 P
ATOM 478 OP1 DC C 2 -5.315 -5.692 5.760 1.00 0.00 O
ATOM 479 OP2 DC C 2 -5.661 -8.127 5.038 1.00 0.00 O
ATOM 480 O5' DC C 2 -3.615 -6.940 4.418 1.00 0.00 O
ATOM 481 C5' DC C 2 -2.751 -5.816 4.302 1.00 0.00 C
ATOM 482 H5' DC C 2 -2.703 -5.281 5.248 1.00 0.00 H
ATOM 483 H5'' DC C 2 -3.161 -5.118 3.571 1.00 0.00 H
ATOM 484 C4' DC C 2 -1.326 -6.248 3.886 1.00 0.00 C
ATOM 485 H4' DC C 2 -0.624 -5.463 4.165 1.00 0.00 H
ATOM 486 O4' DC C 2 -0.986 -7.505 4.498 1.00 0.00 O
ATOM 487 C1' DC C 2 -0.883 -8.495 3.473 1.00 0.00 C
ATOM 488 H1' DC C 2 0.172 -8.584 3.206 1.00 0.00 H
ATOM 489 N1 DC C 2 -1.456 -9.830 3.794 1.00 0.00 N
ATOM 490 C6 DC C 2 -2.512 -9.958 4.658 1.00 0.00 C
ATOM 491 H6 DC C 2 -2.885 -9.087 5.178 1.00 0.00 H
ATOM 492 C5 DC C 2 -3.102 -11.164 4.836 1.00 0.00 C
ATOM 493 H5 DC C 2 -3.951 -11.251 5.497 1.00 0.00 H
ATOM 494 C4 DC C 2 -2.584 -12.256 4.098 1.00 0.00 C
ATOM 495 N4 DC C 2 -3.156 -13.417 4.150 1.00 0.00 N
ATOM 496 H41 DC C 2 -2.809 -14.094 3.504 1.00 0.00 H
ATOM 497 H42 DC C 2 -4.093 -13.431 4.537 1.00 0.00 H
ATOM 498 N3 DC C 2 -1.609 -12.155 3.225 1.00 0.00 N
ATOM 499 C2 DC C 2 -1.053 -10.937 3.032 1.00 0.00 C
ATOM 500 O2 DC C 2 -0.201 -10.839 2.142 1.00 0.00 O
ATOM 501 C3' DC C 2 -1.224 -6.485 2.380 1.00 0.00 C
ATOM 502 H3' DC C 2 -1.911 -5.835 1.837 1.00 0.00 H
ATOM 503 C2' DC C 2 -1.617 -7.935 2.266 1.00 0.00 C
ATOM 504 H2' DC C 2 -2.696 -8.041 2.367 1.00 0.00 H
ATOM 505 H2'' DC C 2 -1.265 -8.374 1.335 1.00 0.00 H
ATOM 506 O3' DC C 2 0.100 -6.393 1.868 1.00 0.00 O
ATOM 507 P DG C 3 0.804 -4.994 1.599 1.00 0.00 P
ATOM 508 OP1 DG C 3 -0.045 -3.917 2.124 1.00 0.00 O
ATOM 509 OP2 DG C 3 1.190 -4.929 0.176 1.00 0.00 O
ATOM 510 O5' DG C 3 2.130 -5.070 2.474 1.00 0.00 O
ATOM 511 C5' DG C 3 2.100 -5.053 3.900 1.00 0.00 C
ATOM 512 H5' DG C 3 1.681 -5.991 4.267 1.00 0.00 H
ATOM 513 H5'' DG C 3 1.449 -4.246 4.233 1.00 0.00 H
ATOM 514 C4' DG C 3 3.480 -4.844 4.556 1.00 0.00 C
ATOM 515 H4' DG C 3 3.317 -4.415 5.545 1.00 0.00 H
ATOM 516 O4' DG C 3 4.217 -6.054 4.722 1.00 0.00 O
ATOM 517 C1' DG C 3 5.306 -6.065 3.809 1.00 0.00 C
ATOM 518 H1' DG C 3 6.096 -6.721 4.174 1.00 0.00 H
ATOM 519 N9 DG C 3 4.837 -6.553 2.476 1.00 0.00 N
ATOM 520 C8 DG C 3 5.022 -6.002 1.230 1.00 0.00 C
ATOM 521 H8 DG C 3 5.704 -5.182 1.048 1.00 0.00 H
ATOM 522 N7 DG C 3 4.246 -6.498 0.304 1.00 0.00 N
ATOM 523 C5 DG C 3 3.532 -7.512 0.969 1.00 0.00 C
ATOM 524 C6 DG C 3 2.495 -8.432 0.548 1.00 0.00 C
ATOM 525 O6 DG C 3 1.899 -8.560 -0.523 1.00 0.00 O
ATOM 526 N1 DG C 3 2.131 -9.331 1.528 1.00 0.00 N
ATOM 527 H1 DG C 3 1.354 -9.937 1.338 1.00 0.00 H
ATOM 528 C2 DG C 3 2.676 -9.360 2.762 1.00 0.00 C
ATOM 529 N2 DG C 3 2.207 -10.246 3.593 1.00 0.00 N
ATOM 530 H21 DG C 3 1.458 -10.852 3.296 1.00 0.00 H
ATOM 531 H22 DG C 3 2.545 -10.184 4.536 1.00 0.00 H
ATOM 532 N3 DG C 3 3.609 -8.541 3.206 1.00 0.00 N
ATOM 533 C4 DG C 3 3.984 -7.615 2.270 1.00 0.00 C
ATOM 534 C3' DG C 3 4.388 -3.904 3.756 1.00 0.00 C
ATOM 535 H3' DG C 3 4.066 -3.905 2.721 1.00 0.00 H
ATOM 536 C2' DG C 3 5.741 -4.597 3.830 1.00 0.00 C
ATOM 537 H2' DG C 3 6.384 -4.321 2.996 1.00 0.00 H
ATOM 538 H2'' DG C 3 6.225 -4.361 4.779 1.00 0.00 H
ATOM 539 O3' DG C 3 4.434 -2.586 4.252 1.00 0.00 O
ATOM 540 P DT C 4 4.748 -1.374 3.254 1.00 0.00 P
ATOM 541 OP1 DT C 4 4.334 -1.775 1.892 1.00 0.00 O
ATOM 542 OP2 DT C 4 6.137 -0.947 3.485 1.00 0.00 O
ATOM 543 O5' DT C 4 3.770 -0.208 3.751 1.00 0.00 O
ATOM 544 C5' DT C 4 2.385 -0.185 3.422 1.00 0.00 C
ATOM 545 H5' DT C 4 2.267 -0.272 2.341 1.00 0.00 H
ATOM 546 H5'' DT C 4 1.981 0.777 3.725 1.00 0.00 H
ATOM 547 C4' DT C 4 1.574 -1.299 4.111 1.00 0.00 C
ATOM 548 H4' DT C 4 1.879 -2.257 3.694 1.00 0.00 H
ATOM 549 O4' DT C 4 1.804 -1.260 5.523 1.00 0.00 O
ATOM 550 C1' DT C 4 0.555 -1.072 6.167 1.00 0.00 C
ATOM 551 H1' DT C 4 0.103 -2.050 6.333 1.00 0.00 H
ATOM 552 N1 DT C 4 0.662 -0.335 7.448 1.00 0.00 N
ATOM 553 C6 DT C 4 1.447 0.793 7.543 1.00 0.00 C
ATOM 554 H6 DT C 4 2.012 1.102 6.669 1.00 0.00 H
ATOM 555 C5 DT C 4 1.509 1.494 8.707 1.00 0.00 C
ATOM 556 C7 DT C 4 2.374 2.733 8.782 1.00 0.00 C
ATOM 557 H71 DT C 4 2.867 2.913 7.829 1.00 0.00 H
ATOM 558 H72 DT C 4 1.748 3.587 9.040 1.00 0.00 H
ATOM 559 H73 DT C 4 3.120 2.603 9.567 1.00 0.00 H
ATOM 560 C4 DT C 4 0.744 1.068 9.880 1.00 0.00 C
ATOM 561 O4 DT C 4 0.729 1.609 10.982 1.00 0.00 O
ATOM 562 N3 DT C 4 -0.028 -0.052 9.689 1.00 0.00 N
ATOM 563 H3 DT C 4 -0.592 -0.366 10.453 1.00 0.00 H
ATOM 564 C2 DT C 4 -0.120 -0.771 8.524 1.00 0.00 C
ATOM 565 O2 DT C 4 -0.869 -1.741 8.488 1.00 0.00 O
ATOM 566 C3' DT C 4 0.058 -1.105 3.906 1.00 0.00 C
ATOM 567 H3' DT C 4 -0.170 -0.536 3.002 1.00 0.00 H
ATOM 568 C2' DT C 4 -0.290 -0.317 5.154 1.00 0.00 C
ATOM 569 H2' DT C 4 0.065 0.704 5.068 1.00 0.00 H
ATOM 570 H2'' DT C 4 -1.355 -0.339 5.380 1.00 0.00 H
ATOM 571 O3' DT C 4 -0.679 -2.323 3.955 1.00 0.00 O
ATOM 572 HO3' DT C 4 -0.426 -2.899 3.181 1.00 0.00 H
TER 573 DT C 4
ATOM 574 HO5' C D 1 -6.981 -1.357 0.778 1.00 0.00 H
ATOM 575 O5' C D 1 -6.807 -0.717 1.481 1.00 0.00 O
ATOM 576 C5' C D 1 -8.020 -0.072 1.839 1.00 0.00 C
ATOM 577 H5' C D 1 -8.853 -0.760 1.692 1.00 0.00 H
ATOM 578 H5'' C D 1 -8.167 0.796 1.193 1.00 0.00 H
ATOM 579 C4' C D 1 -8.035 0.399 3.303 1.00 0.00 C
ATOM 580 H4' C D 1 -8.978 0.914 3.487 1.00 0.00 H
ATOM 581 O4' C D 1 -7.938 -0.691 4.218 1.00 0.00 O
ATOM 582 C1' C D 1 -7.237 -0.252 5.384 1.00 0.00 C
ATOM 583 H1' C D 1 -7.859 -0.361 6.277 1.00 0.00 H
ATOM 584 N1 C D 1 -5.966 -1.015 5.569 1.00 0.00 N
ATOM 585 C6 C D 1 -5.226 -1.450 4.496 1.00 0.00 C
ATOM 586 H6 C D 1 -5.596 -1.306 3.491 1.00 0.00 H
ATOM 587 C5 C D 1 -4.029 -2.049 4.690 1.00 0.00 C
ATOM 588 H5 C D 1 -3.439 -2.372 3.847 1.00 0.00 H
ATOM 589 C4 C D 1 -3.592 -2.203 6.029 1.00 0.00 C
ATOM 590 N4 C D 1 -2.393 -2.641 6.261 1.00 0.00 N
ATOM 591 H41 C D 1 -2.063 -2.498 7.207 1.00 0.00 H
ATOM 592 H42 C D 1 -1.767 -2.694 5.465 1.00 0.00 H
ATOM 593 N3 C D 1 -4.275 -1.791 7.074 1.00 0.00 N
ATOM 594 C2 C D 1 -5.486 -1.213 6.873 1.00 0.00 C
ATOM 595 O2 C D 1 -6.144 -0.847 7.846 1.00 0.00 O
ATOM 596 C3' C D 1 -6.914 1.375 3.666 1.00 0.00 C
ATOM 597 H3' C D 1 -5.966 1.016 3.269 1.00 0.00 H
ATOM 598 C2' C D 1 -6.928 1.237 5.190 1.00 0.00 C
ATOM 599 H2' C D 1 -5.961 1.513 5.617 1.00 0.00 H
ATOM 600 O2' C D 1 -7.970 2.028 5.746 1.00 0.00 O
ATOM 601 HO2' C D 1 -7.903 2.882 5.297 1.00 0.00 H
ATOM 602 O3' C D 1 -7.189 2.704 3.247 1.00 0.00 O
ATOM 603 P A D 2 -6.048 3.821 3.239 1.00 0.00 P
ATOM 604 OP1 A D 2 -5.081 3.526 4.316 1.00 0.00 O
ATOM 605 OP2 A D 2 -6.701 5.138 3.221 1.00 0.00 O
ATOM 606 O5' A D 2 -5.292 3.621 1.846 1.00 0.00 O
ATOM 607 C5' A D 2 -4.482 2.484 1.590 1.00 0.00 C
ATOM 608 H5' A D 2 -5.113 1.644 1.300 1.00 0.00 H
ATOM 609 H5'' A D 2 -3.934 2.208 2.493 1.00 0.00 H
ATOM 610 C4' A D 2 -3.452 2.739 0.483 1.00 0.00 C
ATOM 611 H4' A D 2 -2.789 1.875 0.448 1.00 0.00 H
ATOM 612 O4' A D 2 -4.079 2.905 -0.784 1.00 0.00 O
ATOM 613 C1' A D 2 -3.887 4.241 -1.235 1.00 0.00 C
ATOM 614 H1' A D 2 -3.120 4.262 -2.015 1.00 0.00 H
ATOM 615 N9 A D 2 -5.158 4.772 -1.769 1.00 0.00 N
ATOM 616 C8 A D 2 -6.357 4.961 -1.118 1.00 0.00 C
ATOM 617 H8 A D 2 -6.504 4.693 -0.078 1.00 0.00 H
ATOM 618 N7 A D 2 -7.297 5.487 -1.865 1.00 0.00 N
ATOM 619 C5 A D 2 -6.654 5.663 -3.097 1.00 0.00 C
ATOM 620 C6 A D 2 -7.035 6.185 -4.354 1.00 0.00 C
ATOM 621 N6 A D 2 -8.229 6.661 -4.642 1.00 0.00 N
ATOM 622 H61 A D 2 -8.365 6.981 -5.581 1.00 0.00 H
ATOM 623 H62 A D 2 -8.925 6.655 -3.918 1.00 0.00 H
ATOM 624 N1 A D 2 -6.193 6.232 -5.381 1.00 0.00 N
ATOM 625 C2 A D 2 -4.972 5.756 -5.186 1.00 0.00 C
ATOM 626 H2 A D 2 -4.306 5.797 -6.037 1.00 0.00 H
ATOM 627 N3 A D 2 -4.465 5.229 -4.079 1.00 0.00 N
ATOM 628 C4 A D 2 -5.360 5.220 -3.052 1.00 0.00 C
ATOM 629 C3' A D 2 -2.612 3.992 0.749 1.00 0.00 C
ATOM 630 H3' A D 2 -2.589 4.224 1.815 1.00 0.00 H
ATOM 631 C2' A D 2 -3.381 5.058 -0.046 1.00 0.00 C
ATOM 632 H2' A D 2 -4.231 5.385 0.554 1.00 0.00 H
ATOM 633 O2' A D 2 -2.645 6.209 -0.448 1.00 0.00 O
ATOM 634 HO2' A D 2 -1.687 5.984 -0.506 1.00 0.00 H
ATOM 635 O3' A D 2 -1.318 3.715 0.249 1.00 0.00 O
ATOM 636 P U D 3 -0.095 4.615 0.651 1.00 0.00 P
ATOM 637 OP1 U D 3 -0.163 4.908 2.090 1.00 0.00 O
ATOM 638 OP2 U D 3 -0.061 5.739 -0.293 1.00 0.00 O
ATOM 639 O5' U D 3 1.125 3.634 0.345 1.00 0.00 O
ATOM 640 C5' U D 3 1.715 2.849 1.373 1.00 0.00 C
ATOM 641 H5' U D 3 1.827 1.827 1.020 1.00 0.00 H
ATOM 642 H5'' U D 3 1.062 2.808 2.241 1.00 0.00 H
ATOM 643 C4' U D 3 3.110 3.352 1.783 1.00 0.00 C
ATOM 644 H4' U D 3 3.345 2.935 2.763 1.00 0.00 H
ATOM 645 O4' U D 3 4.040 2.835 0.837 1.00 0.00 O
ATOM 646 C1' U D 3 4.608 3.896 0.097 1.00 0.00 C
ATOM 647 H1' U D 3 5.627 4.051 0.456 1.00 0.00 H
ATOM 648 N1 U D 3 4.624 3.584 -1.359 1.00 0.00 N
ATOM 649 C6 U D 3 3.454 3.426 -2.072 1.00 0.00 C
ATOM 650 H6 U D 3 2.507 3.572 -1.568 1.00 0.00 H
ATOM 651 C5 U D 3 3.473 3.076 -3.385 1.00 0.00 C
ATOM 652 H5 U D 3 2.542 2.937 -3.916 1.00 0.00 H
ATOM 653 C4 U D 3 4.719 2.878 -4.090 1.00 0.00 C
ATOM 654 O4 U D 3 4.827 2.586 -5.276 1.00 0.00 O
ATOM 655 N3 U D 3 5.843 3.060 -3.322 1.00 0.00 N
ATOM 656 H3 U D 3 6.728 2.908 -3.763 1.00 0.00 H
ATOM 657 C2 U D 3 5.862 3.415 -1.989 1.00 0.00 C
ATOM 658 O2 U D 3 6.948 3.562 -1.432 1.00 0.00 O
ATOM 659 C3' U D 3 3.252 4.887 1.839 1.00 0.00 C
ATOM 660 H3' U D 3 2.277 5.356 1.941 1.00 0.00 H
ATOM 661 C2' U D 3 3.828 5.161 0.428 1.00 0.00 C
ATOM 662 H2' U D 3 2.987 5.280 -0.257 1.00 0.00 H
ATOM 663 O2' U D 3 4.706 6.260 0.279 1.00 0.00 O
ATOM 664 HO2' U D 3 4.612 6.813 1.097 1.00 0.00 H
ATOM 665 O3' U D 3 4.053 5.260 2.958 1.00 0.00 O
ATOM 666 P G D 4 4.130 6.763 3.478 1.00 0.00 P
ATOM 667 OP1 G D 4 4.307 7.631 2.309 1.00 0.00 O
ATOM 668 OP2 G D 4 5.097 6.863 4.580 1.00 0.00 O
ATOM 669 O5' G D 4 2.701 7.146 4.085 1.00 0.00 O
ATOM 670 C5' G D 4 2.518 8.394 4.742 1.00 0.00 C
ATOM 671 H5' G D 4 1.704 8.937 4.264 1.00 0.00 H
ATOM 672 H5'' G D 4 3.411 9.011 4.648 1.00 0.00 H
ATOM 673 C4' G D 4 2.187 8.230 6.233 1.00 0.00 C
ATOM 674 H4' G D 4 1.881 9.199 6.627 1.00 0.00 H
ATOM 675 O4' G D 4 1.128 7.291 6.383 1.00 0.00 O
ATOM 676 C1' G D 4 1.632 6.043 6.869 1.00 0.00 C
ATOM 677 H1' G D 4 1.183 5.862 7.847 1.00 0.00 H
ATOM 678 N9 G D 4 1.257 4.905 5.982 1.00 0.00 N
ATOM 679 C8 G D 4 2.050 3.960 5.369 1.00 0.00 C
ATOM 680 H8 G D 4 3.131 3.932 5.441 1.00 0.00 H
ATOM 681 N7 G D 4 1.383 3.065 4.701 1.00 0.00 N
ATOM 682 C5 G D 4 0.048 3.467 4.802 1.00 0.00 C
ATOM 683 C6 G D 4 -1.168 2.961 4.201 1.00 0.00 C
ATOM 684 O6 G D 4 -1.337 2.032 3.412 1.00 0.00 O
ATOM 685 N1 G D 4 -2.293 3.648 4.604 1.00 0.00 N
ATOM 686 H1 G D 4 -3.195 3.328 4.277 1.00 0.00 H
ATOM 687 C2 G D 4 -2.268 4.719 5.422 1.00 0.00 C
ATOM 688 N2 G D 4 -3.416 5.284 5.659 1.00 0.00 N
ATOM 689 H21 G D 4 -4.245 4.830 5.259 1.00 0.00 H
ATOM 690 H22 G D 4 -3.467 6.034 6.313 1.00 0.00 H
ATOM 691 N3 G D 4 -1.171 5.268 5.946 1.00 0.00 N
ATOM 692 C4 G D 4 -0.034 4.577 5.617 1.00 0.00 C
ATOM 693 C3' G D 4 3.356 7.712 7.070 1.00 0.00 C
ATOM 694 H3' G D 4 4.321 7.979 6.637 1.00 0.00 H
ATOM 695 C2' G D 4 3.148 6.200 7.067 1.00 0.00 C
ATOM 696 H2' G D 4 3.698 5.788 6.222 1.00 0.00 H
ATOM 697 O2' G D 4 3.585 5.609 8.286 1.00 0.00 O
ATOM 698 HO2' G D 4 4.060 4.797 8.059 1.00 0.00 H
ATOM 699 O3' G D 4 3.260 8.182 8.401 1.00 0.00 O
ATOM 700 HO3' G D 4 3.426 7.374 8.912 1.00 0.00 H
TER 701 G D 4
CONECT 20 80
CONECT 50 52
CONECT 52 50 53 54
CONECT 53 52
CONECT 54 52 55 56 71
CONECT 55 54
CONECT 56 54 57 58 59
CONECT 57 56
CONECT 58 56
CONECT 59 56 60 61 62
CONECT 60 59
CONECT 61 59
CONECT 62 59 63 64 65
CONECT 63 62
CONECT 64 62
CONECT 65 62 66 67 68
CONECT 66 65
CONECT 67 65
CONECT 68 65 69 70
CONECT 69 68
CONECT 70 68
CONECT 71 73 54 72
CONECT 72 71
CONECT 73 71
CONECT 80 20
CONECT 101 102
CONECT 102 105 101 103 104
CONECT 103 102
CONECT 104 102
CONECT 105 102 106 107
CONECT 106 105
CONECT 107 105
CONECT 438 440
CONECT 440 438 442 441
CONECT 441 440
CONECT 442 443 444 445 440
CONECT 443 442
CONECT 444 442
CONECT 445 442
END
wrappers/python/tests/systems/lcpo_test.prmtop 0 → 100644
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