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kyleabeauchamp/3cti.pdb

Last active December 17, 2015 11:29
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3cti.pdb
MODEL 1
ATOM 1 N ARG A 1 4.346 7.563 -9.808 1.00 0.00 N
ATOM 2 CA ARG A 1 4.638 6.110 -9.659 1.00 0.00 C
ATOM 3 C ARG A 1 5.735 5.902 -8.620 1.00 0.00 C
ATOM 4 O ARG A 1 6.406 4.889 -8.593 1.00 0.00 O
ATOM 5 CB ARG A 1 5.074 5.498 -11.002 1.00 0.00 C
ATOM 6 CG ARG A 1 6.311 6.214 -11.563 1.00 0.00 C
ATOM 7 CD ARG A 1 6.633 5.650 -12.951 1.00 0.00 C
ATOM 8 NE ARG A 1 5.490 5.938 -13.863 1.00 0.00 N
ATOM 9 CZ ARG A 1 5.575 5.623 -15.127 1.00 0.00 C
ATOM 10 NH1 ARG A 1 6.220 4.540 -15.467 1.00 0.00 N
ATOM 11 NH2 ARG A 1 5.004 6.397 -16.010 1.00 0.00 N
ATOM 12 H1 ARG A 1 5.220 8.107 -9.673 1.00 0.00 H
ATOM 13 H2 ARG A 1 3.958 7.749 -10.755 1.00 0.00 H
ATOM 14 H3 ARG A 1 3.648 7.848 -9.090 1.00 0.00 H
ATOM 15 HA ARG A 1 3.743 5.624 -9.292 1.00 0.00 H
ATOM 16 HB2 ARG A 1 5.304 4.454 -10.857 1.00 0.00 H
ATOM 17 HB3 ARG A 1 4.259 5.579 -11.708 1.00 0.00 H
ATOM 18 HG2 ARG A 1 6.125 7.273 -11.651 1.00 0.00 H
ATOM 19 HG3 ARG A 1 7.154 6.060 -10.905 1.00 0.00 H
ATOM 20 HD2 ARG A 1 7.529 6.115 -13.338 1.00 0.00 H
ATOM 21 HD3 ARG A 1 6.782 4.582 -12.888 1.00 0.00 H
ATOM 22 HE ARG A 1 4.678 6.364 -13.515 1.00 0.00 H
ATOM 23 HH11 ARG A 1 6.637 3.965 -14.764 1.00 0.00 H
ATOM 24 HH12 ARG A 1 6.297 4.286 -16.432 1.00 0.00 H
ATOM 25 HH21 ARG A 1 4.510 7.214 -15.714 1.00 0.00 H
ATOM 26 HH22 ARG A 1 5.061 6.173 -16.983 1.00 0.00 H
ATOM 27 N VAL A 2 5.874 6.862 -7.743 1.00 0.00 N
ATOM 28 CA VAL A 2 6.927 6.738 -6.686 1.00 0.00 C
ATOM 29 C VAL A 2 6.387 5.782 -5.627 1.00 0.00 C
ATOM 30 O VAL A 2 5.582 6.161 -4.795 1.00 0.00 O
ATOM 31 CB VAL A 2 7.254 8.117 -6.059 1.00 0.00 C
ATOM 32 CG1 VAL A 2 8.293 7.936 -4.942 1.00 0.00 C
ATOM 33 CG2 VAL A 2 7.869 9.050 -7.116 1.00 0.00 C
ATOM 34 H VAL A 2 5.215 7.585 -7.713 1.00 0.00 H
ATOM 35 HA VAL A 2 7.828 6.296 -7.110 1.00 0.00 H
ATOM 36 HB VAL A 2 6.359 8.563 -5.647 1.00 0.00 H
ATOM 37 HG11 VAL A 2 9.144 7.392 -5.326 1.00 0.00 H
ATOM 38 HG12 VAL A 2 8.627 8.899 -4.578 1.00 0.00 H
ATOM 39 HG13 VAL A 2 7.868 7.390 -4.115 1.00 0.00 H
ATOM 40 HG21 VAL A 2 8.780 8.617 -7.498 1.00 0.00 H
ATOM 41 HG22 VAL A 2 7.193 9.218 -7.936 1.00 0.00 H
ATOM 42 HG23 VAL A 2 8.104 10.001 -6.664 1.00 0.00 H
ATOM 43 N CYS A 3 6.788 4.535 -5.733 1.00 0.00 N
ATOM 44 CA CYS A 3 6.326 3.504 -4.751 1.00 0.00 C
ATOM 45 C CYS A 3 7.317 2.337 -4.581 1.00 0.00 C
ATOM 46 O CYS A 3 7.223 1.359 -5.296 1.00 0.00 O
ATOM 47 CB CYS A 3 5.020 2.892 -5.296 1.00 0.00 C
ATOM 48 SG CYS A 3 4.240 1.618 -4.276 1.00 0.00 S
ATOM 49 H CYS A 3 7.351 4.277 -6.496 1.00 0.00 H
ATOM 50 HA CYS A 3 6.161 3.946 -3.769 1.00 0.00 H
ATOM 51 HB2 CYS A 3 4.289 3.669 -5.471 1.00 0.00 H
ATOM 52 HB3 CYS A 3 5.234 2.443 -6.254 1.00 0.00 H
ATOM 53 N PRO A 4 8.308 2.463 -3.724 1.00 0.00 N
ATOM 54 CA PRO A 4 9.263 1.342 -3.538 1.00 0.00 C
ATOM 55 C PRO A 4 8.515 0.068 -3.108 1.00 0.00 C
ATOM 56 O PRO A 4 7.535 0.131 -2.390 1.00 0.00 O
ATOM 57 CB PRO A 4 10.235 1.859 -2.454 1.00 0.00 C
ATOM 58 CG PRO A 4 10.128 3.401 -2.499 1.00 0.00 C
ATOM 59 CD PRO A 4 8.702 3.712 -3.019 1.00 0.00 C
ATOM 60 HA PRO A 4 9.773 1.159 -4.472 1.00 0.00 H
ATOM 61 HB2 PRO A 4 9.953 1.498 -1.475 1.00 0.00 H
ATOM 62 HB3 PRO A 4 11.244 1.528 -2.664 1.00 0.00 H
ATOM 63 HG2 PRO A 4 10.297 3.832 -1.519 1.00 0.00 H
ATOM 64 HG3 PRO A 4 10.873 3.800 -3.181 1.00 0.00 H
ATOM 65 HD2 PRO A 4 8.015 3.915 -2.206 1.00 0.00 H
ATOM 66 HD3 PRO A 4 8.698 4.540 -3.715 1.00 0.00 H
ATOM 67 N ARG A 5 8.997 -1.068 -3.551 1.00 0.00 N
ATOM 68 CA ARG A 5 8.322 -2.367 -3.182 1.00 0.00 C
ATOM 69 C ARG A 5 8.674 -2.744 -1.729 1.00 0.00 C
ATOM 70 O ARG A 5 9.833 -2.983 -1.447 1.00 0.00 O
ATOM 71 CB ARG A 5 8.759 -3.548 -4.095 1.00 0.00 C
ATOM 72 CG ARG A 5 8.361 -3.301 -5.561 1.00 0.00 C
ATOM 73 CD ARG A 5 8.592 -4.571 -6.394 1.00 0.00 C
ATOM 74 NE ARG A 5 7.686 -5.647 -5.900 1.00 0.00 N
ATOM 75 CZ ARG A 5 7.646 -6.795 -6.524 1.00 0.00 C
ATOM 76 NH1 ARG A 5 8.699 -7.565 -6.494 1.00 0.00 N
ATOM 77 NH2 ARG A 5 6.554 -7.137 -7.150 1.00 0.00 N
ATOM 78 H ARG A 5 9.829 -1.042 -4.070 1.00 0.00 H
ATOM 79 HA ARG A 5 7.247 -2.229 -3.262 1.00 0.00 H
ATOM 80 HB2 ARG A 5 9.823 -3.729 -4.027 1.00 0.00 H
ATOM 81 HB3 ARG A 5 8.263 -4.448 -3.757 1.00 0.00 H
ATOM 82 HG2 ARG A 5 7.316 -3.031 -5.606 1.00 0.00 H
ATOM 83 HG3 ARG A 5 8.946 -2.499 -5.981 1.00 0.00 H
ATOM 84 HD2 ARG A 5 8.381 -4.375 -7.436 1.00 0.00 H
ATOM 85 HD3 ARG A 5 9.617 -4.896 -6.295 1.00 0.00 H
ATOM 86 HE ARG A 5 7.127 -5.494 -5.110 1.00 0.00 H
ATOM 87 HH11 ARG A 5 9.518 -7.274 -5.999 1.00 0.00 H
ATOM 88 HH12 ARG A 5 8.688 -8.446 -6.968 1.00 0.00 H
ATOM 89 HH21 ARG A 5 5.763 -6.526 -7.147 1.00 0.00 H
ATOM 90 HH22 ARG A 5 6.508 -8.011 -7.635 1.00 0.00 H
ATOM 91 N ILE A 6 7.714 -2.760 -0.815 1.00 0.00 N
ATOM 92 CA ILE A 6 8.017 -3.126 0.608 1.00 0.00 C
ATOM 93 C ILE A 6 6.867 -3.971 1.189 1.00 0.00 C
ATOM 94 O ILE A 6 5.833 -3.457 1.560 1.00 0.00 O
ATOM 95 CB ILE A 6 8.193 -1.830 1.436 1.00 0.00 C
ATOM 96 CG1 ILE A 6 9.095 -0.823 0.692 1.00 0.00 C
ATOM 97 CG2 ILE A 6 8.818 -2.171 2.809 1.00 0.00 C
ATOM 98 CD1 ILE A 6 9.376 0.429 1.547 1.00 0.00 C
ATOM 99 H ILE A 6 6.791 -2.516 -1.045 1.00 0.00 H
ATOM 100 HA ILE A 6 8.908 -3.747 0.654 1.00 0.00 H
ATOM 101 HB ILE A 6 7.221 -1.369 1.562 1.00 0.00 H
ATOM 102 HG12 ILE A 6 10.028 -1.299 0.438 1.00 0.00 H
ATOM 103 HG13 ILE A 6 8.610 -0.512 -0.223 1.00 0.00 H
ATOM 104 HG21 ILE A 6 8.326 -3.026 3.247 1.00 0.00 H
ATOM 105 HG22 ILE A 6 9.871 -2.395 2.697 1.00 0.00 H
ATOM 106 HG23 ILE A 6 8.704 -1.336 3.480 1.00 0.00 H
ATOM 107 HD11 ILE A 6 8.458 0.791 1.989 1.00 0.00 H
ATOM 108 HD12 ILE A 6 10.083 0.201 2.330 1.00 0.00 H
ATOM 109 HD13 ILE A 6 9.797 1.211 0.931 1.00 0.00 H
ATOM 110 N LEU A 7 7.086 -5.265 1.234 1.00 0.00 N
ATOM 111 CA LEU A 7 6.064 -6.228 1.775 1.00 0.00 C
ATOM 112 C LEU A 7 5.461 -5.728 3.110 1.00 0.00 C
ATOM 113 O LEU A 7 6.136 -5.773 4.120 1.00 0.00 O
ATOM 114 CB LEU A 7 6.805 -7.570 2.007 1.00 0.00 C
ATOM 115 CG LEU A 7 5.919 -8.814 2.289 1.00 0.00 C
ATOM 116 CD1 LEU A 7 5.236 -8.744 3.673 1.00 0.00 C
ATOM 117 CD2 LEU A 7 4.886 -9.076 1.166 1.00 0.00 C
ATOM 118 H LEU A 7 7.935 -5.590 0.864 1.00 0.00 H
ATOM 119 HA LEU A 7 5.295 -6.348 1.025 1.00 0.00 H
ATOM 120 HB2 LEU A 7 7.385 -7.778 1.119 1.00 0.00 H
ATOM 121 HB3 LEU A 7 7.498 -7.448 2.826 1.00 0.00 H
ATOM 122 HG LEU A 7 6.593 -9.665 2.313 1.00 0.00 H
ATOM 123 HD11 LEU A 7 5.929 -8.375 4.413 1.00 0.00 H
ATOM 124 HD12 LEU A 7 4.378 -8.098 3.647 1.00 0.00 H
ATOM 125 HD13 LEU A 7 4.901 -9.727 3.975 1.00 0.00 H
ATOM 126 HD21 LEU A 7 5.295 -8.802 0.205 1.00 0.00 H
ATOM 127 HD22 LEU A 7 4.622 -10.126 1.129 1.00 0.00 H
ATOM 128 HD23 LEU A 7 3.981 -8.514 1.329 1.00 0.00 H
ATOM 129 N MET A 8 4.243 -5.204 3.111 1.00 0.00 N
ATOM 130 CA MET A 8 3.613 -4.711 4.393 1.00 0.00 C
ATOM 131 C MET A 8 2.074 -4.812 4.243 1.00 0.00 C
ATOM 132 O MET A 8 1.555 -4.487 3.189 1.00 0.00 O
ATOM 133 CB MET A 8 4.135 -3.274 4.727 1.00 0.00 C
ATOM 134 CG MET A 8 3.130 -2.130 4.493 1.00 0.00 C
ATOM 135 SD MET A 8 3.783 -0.441 4.566 1.00 0.00 S
ATOM 136 CE MET A 8 4.524 -0.525 6.217 1.00 0.00 C
ATOM 137 H MET A 8 3.745 -5.107 2.268 1.00 0.00 H
ATOM 138 HA MET A 8 3.902 -5.414 5.175 1.00 0.00 H
ATOM 139 HB2 MET A 8 4.457 -3.220 5.761 1.00 0.00 H
ATOM 140 HB3 MET A 8 5.004 -3.073 4.124 1.00 0.00 H
ATOM 141 HG2 MET A 8 2.679 -2.262 3.523 1.00 0.00 H
ATOM 142 HG3 MET A 8 2.343 -2.200 5.231 1.00 0.00 H
ATOM 143 HE1 MET A 8 3.851 -1.037 6.889 1.00 0.00 H
ATOM 144 HE2 MET A 8 5.459 -1.062 6.166 1.00 0.00 H
ATOM 145 HE3 MET A 8 4.706 0.475 6.584 1.00 0.00 H
ATOM 146 N GLU A 9 1.352 -5.225 5.278 1.00 0.00 N
ATOM 147 CA GLU A 9 -0.145 -5.333 5.133 1.00 0.00 C
ATOM 148 C GLU A 9 -0.717 -3.914 5.130 1.00 0.00 C
ATOM 149 O GLU A 9 -0.053 -3.018 5.613 1.00 0.00 O
ATOM 150 CB GLU A 9 -0.801 -6.135 6.293 1.00 0.00 C
ATOM 151 CG GLU A 9 -0.393 -7.620 6.267 1.00 0.00 C
ATOM 152 CD GLU A 9 -1.044 -8.333 7.455 1.00 0.00 C
ATOM 153 OE1 GLU A 9 -2.230 -8.110 7.634 1.00 0.00 O
ATOM 154 OE2 GLU A 9 -0.321 -9.063 8.114 1.00 0.00 O
ATOM 155 H GLU A 9 1.775 -5.336 6.158 1.00 0.00 H
ATOM 156 HA GLU A 9 -0.371 -5.802 4.182 1.00 0.00 H
ATOM 157 HB2 GLU A 9 -0.549 -5.695 7.250 1.00 0.00 H
ATOM 158 HB3 GLU A 9 -1.877 -6.095 6.185 1.00 0.00 H
ATOM 159 HG2 GLU A 9 -0.736 -8.089 5.358 1.00 0.00 H
ATOM 160 HG3 GLU A 9 0.674 -7.745 6.339 1.00 0.00 H
ATOM 161 N CYS A 10 -1.893 -3.695 4.575 1.00 0.00 N
ATOM 162 CA CYS A 10 -2.477 -2.319 4.550 1.00 0.00 C
ATOM 163 C CYS A 10 -3.995 -2.371 4.759 1.00 0.00 C
ATOM 164 O CYS A 10 -4.648 -3.268 4.266 1.00 0.00 O
ATOM 165 CB CYS A 10 -2.200 -1.762 3.156 1.00 0.00 C
ATOM 166 SG CYS A 10 -2.825 -2.709 1.743 1.00 0.00 S
ATOM 167 H CYS A 10 -2.382 -4.415 4.123 1.00 0.00 H
ATOM 168 HA CYS A 10 -2.037 -1.684 5.314 1.00 0.00 H
ATOM 169 HB2 CYS A 10 -2.603 -0.762 3.102 1.00 0.00 H
ATOM 170 HB3 CYS A 10 -1.128 -1.696 3.038 1.00 0.00 H
ATOM 171 N LYS A 11 -4.534 -1.417 5.492 1.00 0.00 N
ATOM 172 CA LYS A 11 -6.016 -1.385 5.745 1.00 0.00 C
ATOM 173 C LYS A 11 -6.683 -0.426 4.757 1.00 0.00 C
ATOM 174 O LYS A 11 -7.857 -0.546 4.467 1.00 0.00 O
ATOM 175 CB LYS A 11 -6.280 -0.876 7.179 1.00 0.00 C
ATOM 176 CG LYS A 11 -5.830 -1.932 8.198 1.00 0.00 C
ATOM 177 CD LYS A 11 -6.233 -1.503 9.618 1.00 0.00 C
ATOM 178 CE LYS A 11 -5.567 -0.172 10.010 1.00 0.00 C
ATOM 179 NZ LYS A 11 -5.530 -0.045 11.493 1.00 0.00 N
ATOM 180 H LYS A 11 -3.964 -0.710 5.864 1.00 0.00 H
ATOM 181 HA LYS A 11 -6.456 -2.370 5.614 1.00 0.00 H
ATOM 182 HB2 LYS A 11 -5.746 0.048 7.338 1.00 0.00 H
ATOM 183 HB3 LYS A 11 -7.339 -0.693 7.313 1.00 0.00 H
ATOM 184 HG2 LYS A 11 -6.301 -2.877 7.970 1.00 0.00 H
ATOM 185 HG3 LYS A 11 -4.759 -2.057 8.156 1.00 0.00 H
ATOM 186 HD2 LYS A 11 -7.308 -1.407 9.667 1.00 0.00 H
ATOM 187 HD3 LYS A 11 -5.927 -2.266 10.317 1.00 0.00 H
ATOM 188 HE2 LYS A 11 -4.552 -0.125 9.636 1.00 0.00 H
ATOM 189 HE3 LYS A 11 -6.127 0.662 9.609 1.00 0.00 H
ATOM 190 HZ1 LYS A 11 -6.440 -0.357 11.890 1.00 0.00 H
ATOM 191 HZ2 LYS A 11 -4.764 -0.636 11.874 1.00 0.00 H
ATOM 192 HZ3 LYS A 11 -5.362 0.949 11.751 1.00 0.00 H
ATOM 193 N LYS A 12 -5.912 0.500 4.248 1.00 0.00 N
ATOM 194 CA LYS A 12 -6.446 1.490 3.271 1.00 0.00 C
ATOM 195 C LYS A 12 -5.276 2.201 2.585 1.00 0.00 C
ATOM 196 O LYS A 12 -4.154 2.107 3.042 1.00 0.00 O
ATOM 197 CB LYS A 12 -7.339 2.498 4.015 1.00 0.00 C
ATOM 198 CG LYS A 12 -6.657 3.020 5.289 1.00 0.00 C
ATOM 199 CD LYS A 12 -7.592 3.987 6.035 1.00 0.00 C
ATOM 200 CE LYS A 12 -7.933 5.233 5.195 1.00 0.00 C
ATOM 201 NZ LYS A 12 -8.296 6.365 6.093 1.00 0.00 N
ATOM 202 H LYS A 12 -4.968 0.539 4.502 1.00 0.00 H
ATOM 203 HA LYS A 12 -7.015 0.967 2.512 1.00 0.00 H
ATOM 204 HB2 LYS A 12 -7.570 3.321 3.357 1.00 0.00 H
ATOM 205 HB3 LYS A 12 -8.261 2.007 4.287 1.00 0.00 H
ATOM 206 HG2 LYS A 12 -6.431 2.195 5.949 1.00 0.00 H
ATOM 207 HG3 LYS A 12 -5.739 3.529 5.036 1.00 0.00 H
ATOM 208 HD2 LYS A 12 -8.499 3.463 6.306 1.00 0.00 H
ATOM 209 HD3 LYS A 12 -7.104 4.305 6.945 1.00 0.00 H
ATOM 210 HE2 LYS A 12 -7.086 5.533 4.593 1.00 0.00 H
ATOM 211 HE3 LYS A 12 -8.770 5.031 4.541 1.00 0.00 H
ATOM 212 HZ1 LYS A 12 -7.605 6.430 6.867 1.00 0.00 H
ATOM 213 HZ2 LYS A 12 -8.293 7.252 5.550 1.00 0.00 H
ATOM 214 HZ3 LYS A 12 -9.245 6.204 6.488 1.00 0.00 H
ATOM 215 N ASP A 13 -5.536 2.888 1.499 1.00 0.00 N
ATOM 216 CA ASP A 13 -4.426 3.592 0.798 1.00 0.00 C
ATOM 217 C ASP A 13 -3.543 4.435 1.732 1.00 0.00 C
ATOM 218 O ASP A 13 -2.337 4.425 1.576 1.00 0.00 O
ATOM 219 CB ASP A 13 -5.011 4.427 -0.349 1.00 0.00 C
ATOM 220 CG ASP A 13 -5.733 3.497 -1.327 1.00 0.00 C
ATOM 221 OD1 ASP A 13 -5.027 2.881 -2.107 1.00 0.00 O
ATOM 222 OD2 ASP A 13 -6.948 3.453 -1.235 1.00 0.00 O
ATOM 223 H ASP A 13 -6.447 2.927 1.134 1.00 0.00 H
ATOM 224 HA ASP A 13 -3.780 2.834 0.381 1.00 0.00 H
ATOM 225 HB2 ASP A 13 -5.720 5.154 0.009 1.00 0.00 H
ATOM 226 HB3 ASP A 13 -4.211 4.930 -0.864 1.00 0.00 H
ATOM 227 N SER A 14 -4.117 5.135 2.681 1.00 0.00 N
ATOM 228 CA SER A 14 -3.245 5.953 3.591 1.00 0.00 C
ATOM 229 C SER A 14 -2.249 5.094 4.388 1.00 0.00 C
ATOM 230 O SER A 14 -1.163 5.552 4.685 1.00 0.00 O
ATOM 231 CB SER A 14 -4.095 6.745 4.596 1.00 0.00 C
ATOM 232 OG SER A 14 -4.793 5.749 5.332 1.00 0.00 O
ATOM 233 H SER A 14 -5.097 5.158 2.759 1.00 0.00 H
ATOM 234 HA SER A 14 -2.674 6.640 2.983 1.00 0.00 H
ATOM 235 HB2 SER A 14 -3.459 7.323 5.258 1.00 0.00 H
ATOM 236 HB3 SER A 14 -4.789 7.404 4.090 1.00 0.00 H
ATOM 237 HG SER A 14 -4.176 5.045 5.551 1.00 0.00 H
ATOM 238 N ASP A 15 -2.612 3.883 4.729 1.00 0.00 N
ATOM 239 CA ASP A 15 -1.670 3.025 5.506 1.00 0.00 C
ATOM 240 C ASP A 15 -0.322 2.865 4.801 1.00 0.00 C
ATOM 241 O ASP A 15 0.683 2.648 5.446 1.00 0.00 O
ATOM 242 CB ASP A 15 -2.285 1.627 5.721 1.00 0.00 C
ATOM 243 CG ASP A 15 -1.371 0.796 6.629 1.00 0.00 C
ATOM 244 OD1 ASP A 15 -0.457 0.202 6.083 1.00 0.00 O
ATOM 245 OD2 ASP A 15 -1.643 0.798 7.819 1.00 0.00 O
ATOM 246 H ASP A 15 -3.493 3.544 4.483 1.00 0.00 H
ATOM 247 HA ASP A 15 -1.493 3.504 6.457 1.00 0.00 H
ATOM 248 HB2 ASP A 15 -3.253 1.709 6.196 1.00 0.00 H
ATOM 249 HB3 ASP A 15 -2.398 1.115 4.775 1.00 0.00 H
ATOM 250 N CYS A 16 -0.300 2.993 3.494 1.00 0.00 N
ATOM 251 CA CYS A 16 0.990 2.843 2.737 1.00 0.00 C
ATOM 252 C CYS A 16 1.681 4.208 2.558 1.00 0.00 C
ATOM 253 O CYS A 16 1.047 5.237 2.674 1.00 0.00 O
ATOM 254 CB CYS A 16 0.673 2.220 1.375 1.00 0.00 C
ATOM 255 SG CYS A 16 -0.267 0.676 1.377 1.00 0.00 S
ATOM 256 H CYS A 16 -1.126 3.211 3.011 1.00 0.00 H
ATOM 257 HA CYS A 16 1.667 2.185 3.290 1.00 0.00 H
ATOM 258 HB2 CYS A 16 0.140 2.938 0.766 1.00 0.00 H
ATOM 259 HB3 CYS A 16 1.615 2.002 0.893 1.00 0.00 H
ATOM 260 N LEU A 17 2.970 4.182 2.296 1.00 0.00 N
ATOM 261 CA LEU A 17 3.792 5.416 2.101 1.00 0.00 C
ATOM 262 C LEU A 17 3.866 5.791 0.613 1.00 0.00 C
ATOM 263 O LEU A 17 3.420 5.060 -0.247 1.00 0.00 O
ATOM 264 CB LEU A 17 5.194 5.050 2.638 1.00 0.00 C
ATOM 265 CG LEU A 17 5.113 4.293 3.984 1.00 0.00 C
ATOM 266 CD1 LEU A 17 6.539 4.053 4.499 1.00 0.00 C
ATOM 267 CD2 LEU A 17 4.313 5.098 5.024 1.00 0.00 C
ATOM 268 H LEU A 17 3.424 3.321 2.200 1.00 0.00 H
ATOM 269 HA LEU A 17 3.393 6.269 2.647 1.00 0.00 H
ATOM 270 HB2 LEU A 17 5.699 4.410 1.931 1.00 0.00 H
ATOM 271 HB3 LEU A 17 5.778 5.950 2.764 1.00 0.00 H
ATOM 272 HG LEU A 17 4.646 3.329 3.839 1.00 0.00 H
ATOM 273 HD11 LEU A 17 7.123 3.551 3.742 1.00 0.00 H
ATOM 274 HD12 LEU A 17 6.997 5.000 4.734 1.00 0.00 H
ATOM 275 HD13 LEU A 17 6.513 3.439 5.389 1.00 0.00 H
ATOM 276 HD21 LEU A 17 4.622 6.134 5.012 1.00 0.00 H
ATOM 277 HD22 LEU A 17 3.260 5.040 4.794 1.00 0.00 H
ATOM 278 HD23 LEU A 17 4.467 4.699 6.019 1.00 0.00 H
ATOM 279 N ALA A 18 4.352 6.970 0.334 1.00 0.00 N
ATOM 280 CA ALA A 18 4.473 7.424 -1.087 1.00 0.00 C
ATOM 281 C ALA A 18 3.144 7.222 -1.858 1.00 0.00 C
ATOM 282 O ALA A 18 2.117 7.051 -1.238 1.00 0.00 O
ATOM 283 CB ALA A 18 5.651 6.625 -1.668 1.00 0.00 C
ATOM 284 H ALA A 18 4.599 7.575 1.061 1.00 0.00 H
ATOM 285 HA ALA A 18 4.727 8.477 -1.053 1.00 0.00 H
ATOM 286 HB1 ALA A 18 6.476 6.682 -0.973 1.00 0.00 H
ATOM 287 HB2 ALA A 18 5.387 5.586 -1.792 1.00 0.00 H
ATOM 288 HB3 ALA A 18 5.986 7.039 -2.606 1.00 0.00 H
ATOM 289 N GLU A 19 3.149 7.245 -3.171 1.00 0.00 N
ATOM 290 CA GLU A 19 1.888 7.062 -3.957 1.00 0.00 C
ATOM 291 C GLU A 19 1.457 5.583 -4.007 1.00 0.00 C
ATOM 292 O GLU A 19 0.655 5.197 -4.836 1.00 0.00 O
ATOM 293 CB GLU A 19 2.208 7.557 -5.388 1.00 0.00 C
ATOM 294 CG GLU A 19 0.936 7.956 -6.158 1.00 0.00 C
ATOM 295 CD GLU A 19 0.327 9.228 -5.563 1.00 0.00 C
ATOM 296 OE1 GLU A 19 1.013 10.236 -5.628 1.00 0.00 O
ATOM 297 OE2 GLU A 19 -0.790 9.124 -5.084 1.00 0.00 O
ATOM 298 H GLU A 19 3.981 7.373 -3.662 1.00 0.00 H
ATOM 299 HA GLU A 19 1.091 7.651 -3.517 1.00 0.00 H
ATOM 300 HB2 GLU A 19 2.861 8.417 -5.319 1.00 0.00 H
ATOM 301 HB3 GLU A 19 2.737 6.795 -5.947 1.00 0.00 H
ATOM 302 HG2 GLU A 19 1.186 8.145 -7.192 1.00 0.00 H
ATOM 303 HG3 GLU A 19 0.209 7.164 -6.114 1.00 0.00 H
ATOM 304 N CYS A 20 1.975 4.778 -3.114 1.00 0.00 N
ATOM 305 CA CYS A 20 1.582 3.333 -3.140 1.00 0.00 C
ATOM 306 C CYS A 20 0.072 3.208 -2.869 1.00 0.00 C
ATOM 307 O CYS A 20 -0.514 4.158 -2.393 1.00 0.00 O
ATOM 308 CB CYS A 20 2.403 2.567 -2.083 1.00 0.00 C
ATOM 309 SG CYS A 20 4.175 2.403 -2.416 1.00 0.00 S
ATOM 310 H CYS A 20 2.566 5.127 -2.415 1.00 0.00 H
ATOM 311 HA CYS A 20 1.810 2.960 -4.135 1.00 0.00 H
ATOM 312 HB2 CYS A 20 2.289 3.044 -1.122 1.00 0.00 H
ATOM 313 HB3 CYS A 20 2.014 1.567 -1.984 1.00 0.00 H
ATOM 314 N VAL A 21 -0.549 2.075 -3.161 1.00 0.00 N
ATOM 315 CA VAL A 21 -2.019 1.909 -2.912 1.00 0.00 C
ATOM 316 C VAL A 21 -2.245 0.538 -2.285 1.00 0.00 C
ATOM 317 O VAL A 21 -1.406 -0.332 -2.397 1.00 0.00 O
ATOM 318 CB VAL A 21 -2.842 2.045 -4.210 1.00 0.00 C
ATOM 319 CG1 VAL A 21 -2.697 3.486 -4.708 1.00 0.00 C
ATOM 320 CG2 VAL A 21 -2.408 1.067 -5.314 1.00 0.00 C
ATOM 321 H VAL A 21 -0.050 1.301 -3.498 1.00 0.00 H
ATOM 322 HA VAL A 21 -2.361 2.649 -2.191 1.00 0.00 H
ATOM 323 HB VAL A 21 -3.881 1.860 -3.972 1.00 0.00 H
ATOM 324 HG11 VAL A 21 -2.999 4.168 -3.923 1.00 0.00 H
ATOM 325 HG12 VAL A 21 -1.666 3.678 -4.964 1.00 0.00 H
ATOM 326 HG13 VAL A 21 -3.320 3.642 -5.577 1.00 0.00 H
ATOM 327 HG21 VAL A 21 -2.371 0.060 -4.927 1.00 0.00 H
ATOM 328 HG22 VAL A 21 -3.123 1.094 -6.125 1.00 0.00 H
ATOM 329 HG23 VAL A 21 -1.440 1.338 -5.709 1.00 0.00 H
ATOM 330 N CYS A 22 -3.385 0.352 -1.668 1.00 0.00 N
ATOM 331 CA CYS A 22 -3.682 -0.965 -1.012 1.00 0.00 C
ATOM 332 C CYS A 22 -4.480 -1.850 -1.980 1.00 0.00 C
ATOM 333 O CYS A 22 -5.587 -1.498 -2.340 1.00 0.00 O
ATOM 334 CB CYS A 22 -4.517 -0.694 0.259 1.00 0.00 C
ATOM 335 SG CYS A 22 -4.712 -2.051 1.442 1.00 0.00 S
ATOM 336 H CYS A 22 -4.077 1.044 -1.728 1.00 0.00 H
ATOM 337 HA CYS A 22 -2.757 -1.462 -0.731 1.00 0.00 H
ATOM 338 HB2 CYS A 22 -4.044 0.114 0.800 1.00 0.00 H
ATOM 339 HB3 CYS A 22 -5.508 -0.360 -0.021 1.00 0.00 H
ATOM 340 N LEU A 23 -3.951 -2.985 -2.383 1.00 0.00 N
ATOM 341 CA LEU A 23 -4.701 -3.868 -3.332 1.00 0.00 C
ATOM 342 C LEU A 23 -5.674 -4.735 -2.529 1.00 0.00 C
ATOM 343 O LEU A 23 -5.669 -4.710 -1.315 1.00 0.00 O
ATOM 344 CB LEU A 23 -3.704 -4.758 -4.108 1.00 0.00 C
ATOM 345 CG LEU A 23 -2.666 -3.947 -4.944 1.00 0.00 C
ATOM 346 CD1 LEU A 23 -1.422 -4.817 -5.213 1.00 0.00 C
ATOM 347 CD2 LEU A 23 -3.229 -3.507 -6.313 1.00 0.00 C
ATOM 348 H LEU A 23 -3.102 -3.298 -2.017 1.00 0.00 H
ATOM 349 HA LEU A 23 -5.309 -3.269 -4.003 1.00 0.00 H
ATOM 350 HB2 LEU A 23 -3.188 -5.378 -3.382 1.00 0.00 H
ATOM 351 HB3 LEU A 23 -4.267 -5.408 -4.768 1.00 0.00 H
ATOM 352 HG LEU A 23 -2.356 -3.065 -4.404 1.00 0.00 H
ATOM 353 HD11 LEU A 23 -1.712 -5.704 -5.756 1.00 0.00 H
ATOM 354 HD12 LEU A 23 -0.700 -4.265 -5.796 1.00 0.00 H
ATOM 355 HD13 LEU A 23 -0.965 -5.108 -4.279 1.00 0.00 H
ATOM 356 HD21 LEU A 23 -3.628 -4.361 -6.839 1.00 0.00 H
ATOM 357 HD22 LEU A 23 -4.007 -2.772 -6.186 1.00 0.00 H
ATOM 358 HD23 LEU A 23 -2.450 -3.060 -6.916 1.00 0.00 H
ATOM 359 N GLU A 24 -6.487 -5.494 -3.223 1.00 0.00 N
ATOM 360 CA GLU A 24 -7.485 -6.371 -2.510 1.00 0.00 C
ATOM 361 C GLU A 24 -6.824 -7.459 -1.650 1.00 0.00 C
ATOM 362 O GLU A 24 -7.352 -7.794 -0.608 1.00 0.00 O
ATOM 363 CB GLU A 24 -8.476 -7.030 -3.515 1.00 0.00 C
ATOM 364 CG GLU A 24 -9.703 -7.579 -2.767 1.00 0.00 C
ATOM 365 CD GLU A 24 -10.578 -6.435 -2.243 1.00 0.00 C
ATOM 366 OE1 GLU A 24 -11.375 -5.960 -3.035 1.00 0.00 O
ATOM 367 OE2 GLU A 24 -10.404 -6.105 -1.081 1.00 0.00 O
ATOM 368 H GLU A 24 -6.405 -5.496 -4.201 1.00 0.00 H
ATOM 369 HA GLU A 24 -8.025 -5.728 -1.809 1.00 0.00 H
ATOM 370 HB2 GLU A 24 -8.820 -6.300 -4.243 1.00 0.00 H
ATOM 371 HB3 GLU A 24 -8.009 -7.863 -4.046 1.00 0.00 H
ATOM 372 HG2 GLU A 24 -10.298 -8.182 -3.440 1.00 0.00 H
ATOM 373 HG3 GLU A 24 -9.387 -8.192 -1.937 1.00 0.00 H
ATOM 374 N HIS A 25 -5.709 -7.999 -2.070 1.00 0.00 N
ATOM 375 CA HIS A 25 -5.058 -9.058 -1.242 1.00 0.00 C
ATOM 376 C HIS A 25 -4.688 -8.504 0.136 1.00 0.00 C
ATOM 377 O HIS A 25 -4.279 -9.236 1.016 1.00 0.00 O
ATOM 378 CB HIS A 25 -3.775 -9.545 -1.935 1.00 0.00 C
ATOM 379 CG HIS A 25 -4.081 -9.979 -3.373 1.00 0.00 C
ATOM 380 ND1 HIS A 25 -4.781 -9.266 -4.175 1.00 0.00 N
ATOM 381 CD2 HIS A 25 -3.580 -11.004 -4.159 1.00 0.00 C
ATOM 382 CE1 HIS A 25 -4.724 -9.762 -5.366 1.00 0.00 C
ATOM 383 NE2 HIS A 25 -3.986 -10.848 -5.411 1.00 0.00 N
ATOM 384 H HIS A 25 -5.304 -7.719 -2.911 1.00 0.00 H
ATOM 385 HA HIS A 25 -5.763 -9.870 -1.104 1.00 0.00 H
ATOM 386 HB2 HIS A 25 -3.068 -8.734 -1.992 1.00 0.00 H
ATOM 387 HB3 HIS A 25 -3.344 -10.364 -1.378 1.00 0.00 H
ATOM 388 HD1 HIS A 25 -5.343 -8.514 -3.901 1.00 0.00 H
ATOM 389 HD2 HIS A 25 -2.989 -11.841 -3.805 1.00 0.00 H
ATOM 390 HE1 HIS A 25 -5.226 -9.329 -6.219 1.00 0.00 H
ATOM 391 N GLY A 26 -4.854 -7.218 0.297 1.00 0.00 N
ATOM 392 CA GLY A 26 -4.532 -6.556 1.599 1.00 0.00 C
ATOM 393 C GLY A 26 -3.048 -6.201 1.812 1.00 0.00 C
ATOM 394 O GLY A 26 -2.579 -6.218 2.935 1.00 0.00 O
ATOM 395 H GLY A 26 -5.238 -6.685 -0.434 1.00 0.00 H
ATOM 396 HA2 GLY A 26 -5.090 -5.633 1.629 1.00 0.00 H
ATOM 397 HA3 GLY A 26 -4.872 -7.174 2.422 1.00 0.00 H
ATOM 398 N TYR A 27 -2.326 -5.905 0.757 1.00 0.00 N
ATOM 399 CA TYR A 27 -0.868 -5.535 0.868 1.00 0.00 C
ATOM 400 C TYR A 27 -0.605 -4.312 -0.022 1.00 0.00 C
ATOM 401 O TYR A 27 -1.309 -4.114 -0.995 1.00 0.00 O
ATOM 402 CB TYR A 27 0.017 -6.689 0.376 1.00 0.00 C
ATOM 403 CG TYR A 27 -0.083 -7.880 1.365 1.00 0.00 C
ATOM 404 CD1 TYR A 27 -1.193 -8.732 1.238 1.00 0.00 C
ATOM 405 CD2 TYR A 27 0.926 -8.238 2.306 1.00 0.00 C
ATOM 406 CE1 TYR A 27 -1.297 -9.906 1.989 1.00 0.00 C
ATOM 407 CE2 TYR A 27 0.812 -9.421 3.050 1.00 0.00 C
ATOM 408 CZ TYR A 27 -0.296 -10.258 2.896 1.00 0.00 C
ATOM 409 OH TYR A 27 -0.388 -11.436 3.602 1.00 0.00 O
ATOM 410 H TYR A 27 -2.734 -5.956 -0.130 1.00 0.00 H
ATOM 411 HA TYR A 27 -0.624 -5.276 1.886 1.00 0.00 H
ATOM 412 HB2 TYR A 27 -0.344 -7.011 -0.593 1.00 0.00 H
ATOM 413 HB3 TYR A 27 1.041 -6.349 0.251 1.00 0.00 H
ATOM 414 HD1 TYR A 27 -2.005 -8.447 0.585 1.00 0.00 H
ATOM 415 HD2 TYR A 27 1.764 -7.595 2.537 1.00 0.00 H
ATOM 416 HE1 TYR A 27 -2.165 -10.538 1.880 1.00 0.00 H
ATOM 417 HE2 TYR A 27 1.607 -9.705 3.722 1.00 0.00 H
ATOM 418 HH TYR A 27 -0.104 -12.148 3.024 1.00 0.00 H
ATOM 419 N CYS A 28 0.365 -3.491 0.320 1.00 0.00 N
ATOM 420 CA CYS A 28 0.636 -2.290 -0.545 1.00 0.00 C
ATOM 421 C CYS A 28 1.256 -2.752 -1.879 1.00 0.00 C
ATOM 422 O CYS A 28 1.996 -3.717 -1.879 1.00 0.00 O
ATOM 423 CB CYS A 28 1.632 -1.343 0.175 1.00 0.00 C
ATOM 424 SG CYS A 28 1.133 -0.719 1.797 1.00 0.00 S
ATOM 425 H CYS A 28 0.883 -3.652 1.139 1.00 0.00 H
ATOM 426 HA CYS A 28 -0.321 -1.796 -0.727 1.00 0.00 H
ATOM 427 HB2 CYS A 28 2.580 -1.848 0.296 1.00 0.00 H
ATOM 428 HB3 CYS A 28 1.838 -0.478 -0.444 1.00 0.00 H
ATOM 429 N GLY A 29 0.985 -2.094 -2.990 1.00 0.00 N
ATOM 430 CA GLY A 29 1.603 -2.562 -4.278 1.00 0.00 C
ATOM 431 C GLY A 29 1.088 -1.701 -5.434 1.00 0.00 C
ATOM 432 O GLY A 29 1.480 -2.007 -6.547 1.00 0.00 O
ATOM 433 OXT GLY A 29 0.327 -0.796 -5.137 1.00 0.00 O
ATOM 434 H GLY A 29 0.373 -1.315 -2.999 1.00 0.00 H
ATOM 435 HA2 GLY A 29 2.683 -2.499 -4.226 1.00 0.00 H
ATOM 436 HA3 GLY A 29 1.328 -3.597 -4.468 1.00 0.00 H
TER 437 GLY A 29
ENDMDL
Raw
commands.sh
pdb2gmx -f 3cti.pdb -ff amber99sb-ildn -water tip3p -vsite hydrogens -ignh
editconf -f conf.gro -o conf.gro -bt cubic -c -d 0.7
genbox -cp conf.gro -cs spc216.gro -o conf.gro -p topol.top
mkdir minimize
cd minimize
grompp -f ../minimize.mdp -c ../conf.gro -p ../topol.top
mdrun
Raw
equilibrate.mdp
integrator = sd
dt = 0.0008
nsteps = 50000
comm_mode = linear
nstcomm = 20
nstxout = 10000
nstvout = 500
nstfout = 0
nstlog = 5000
nstcalcenergy = -1
nstenergy = 5000
nstxtcout = 10000
energygrps = system
nstlist = 10
ns_type = grid
rlist = 1.0
rlistlong = -1
coulombtype = pme
rcoulomb = 1.0
vdwtype = cutoff
rvdw = 1.0
tau_t = 0.5
ref_t = 290.
tc-grps = system
constraints = all-bonds
pcoupl = berendsen
pcoupltype = isotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau_p = 1.0
compressibility = 4.5e-5
ref_p = 1.01325
Raw
minimize.mdp
integrator = steep
disre = simple
disre-fc = 1000
dt = 0.004
nsteps = 100000000
comm_mode = linear
nstcomm = 20
nstxout = 10000
nstvout = 500
nstfout = 0
nstlog = 5000
nstcalcenergy = -1
nstenergy = 5000
nstxtcout = 10000
energygrps = system
nstlist = 10
ns_type = grid
rlist = 1.05
rlistlong = -1
coulombtype = pme
rcoulomb = 1.05
vdwtype = cutoff
rvdw = 1.05
Raw
production.mdp
integrator = md
dt = 0.005
nsteps = 1000000000
comm_mode = linear
nstcomm = 20
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 20000
nstcalcenergy = 20
nstenergy = 0
nstxtcout = 5000
nstlist = 10
ns_type = grid
rlist = 1.0
rlistlong = -1
coulombtype = pme
rcoulomb = 1.0
vdwtype = cutoff
rvdw = 1.0
tcoupl = v_rescale
tau_t = 2.0
ref_t = 290
tc-grps = system
constraints = all-bonds
lincs_order = 6
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