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*** ***elNémo ID: 240129114322756599Job options:ID = 240129114322756599 JOBID = USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.7 ON JAN, 29. 2024. JOB REMARK READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE REMARK DATE: 1/29/24 5:38:56 CREATED BY USER: apache ATOM 1 N PHE P 1 37.213 36.447 35.456 1.00 1.04 PROA ATOM 2 HN PHE P 1 37.209 35.794 34.703 1.00 0.00 PROA ATOM 3 CA PHE P 1 38.389 37.308 35.583 1.00 1.04 PROA ATOM 4 HA PHE P 1 39.227 36.704 35.897 1.00 1.04 PROA ATOM 5 CB PHE P 1 38.662 37.955 34.217 1.00 1.04 PROA ATOM 6 HB1 PHE P 1 37.838 38.661 33.980 1.00 1.04 PROA ATOM 7 HB2 PHE P 1 38.717 37.159 33.445 1.00 1.04 PROA ATOM 8 CG PHE P 1 39.955 38.742 34.134 1.00 1.04 PROA ATOM 9 CD1 PHE P 1 39.947 40.143 34.269 1.00 1.04 PROA ATOM 10 HD1 PHE P 1 39.017 40.662 34.445 1.00 1.04 PROA ATOM 11 CE1 PHE P 1 41.149 40.868 34.175 1.00 1.04 PROA ATOM 12 HE1 PHE P 1 41.141 41.943 34.283 1.00 1.04 PROA ATOM 13 CZ PHE P 1 42.360 40.194 33.941 1.00 1.04 PROA ATOM 14 HZ PHE P 1 43.283 40.750 33.873 1.00 1.04 PROA ATOM 15 CD2 PHE P 1 41.170 38.071 33.899 1.00 1.04 PROA ATOM 16 HD2 PHE P 1 41.180 36.996 33.798 1.00 1.04 PROA ATOM 17 CE2 PHE P 1 42.370 38.796 33.796 1.00 1.04 PROA ATOM 18 HE2 PHE P 1 43.299 38.279 33.606 1.00 1.04 PROA ATOM 19 C PHE P 1 38.212 38.365 36.690 1.00 1.04 PROA ATOM 20 O PHE P 1 39.171 38.794 37.337 1.00 1.04 PROA ATOM 21 N ILE P 2 36.958 38.725 36.981 1.00 0.62 PROA ATOM 22 HN ILE P 2 36.192 38.373 36.450 1.00 0.00 PROA ATOM 23 CA ILE P 2 36.580 39.641 38.069 1.00 0.62 PROA ATOM 24 HA ILE P 2 37.084 40.581 37.901 1.00 0.62 PROA ATOM 25 CB ILE P 2 35.046 39.858 38.115 1.00 0.62 PROA ATOM 26 HB ILE P 2 34.548 38.897 38.365 1.00 0.62 PROA ATOM 27 CG2 ILE P 2 34.669 40.913 39.168 1.00 0.62 PROA ATOM 28 HG21 ILE P 2 35.152 41.884 38.926 1.00 0.00 PROA ATOM 29 HG22 ILE P 2 35.014 40.585 40.172 1.00 0.00 PROA ATOM 30 HG23 ILE P 2 33.568 41.059 39.180 1.00 0.00 PROA ATOM 31 CG1 ILE P 2 34.438 40.245 36.744 1.00 0.62 PROA ATOM 32 HG11 ILE P 2 33.350 40.414 36.887 1.00 0.00 PROA ATOM 33 HG12 ILE P 2 34.583 39.390 36.051 1.00 0.00 PROA ATOM 34 CD ILE P 2 35.027 41.495 36.081 1.00 0.62 PROA ATOM 35 HD1 ILE P 2 36.115 41.356 35.902 1.00 0.62 PROA ATOM 36 HD2 ILE P 2 34.887 42.376 36.743 1.00 0.62 PROA ATOM 37 HD3 ILE P 2 34.527 41.677 35.106 1.00 0.62 PROA ATOM 38 C ILE P 2 37.154 39.236 39.444 1.00 0.62 PROA ATOM 39 O ILE P 2 37.632 40.124 40.151 1.00 0.62 PROA ATOM 40 N PRO P 3 37.202 37.944 39.848 1.00 0.53 PROA ATOM 41 CD PRO P 3 36.542 36.790 39.252 1.00 0.53 PROA ATOM 42 HD1 PRO P 3 37.145 36.417 38.397 1.00 0.53 PROA ATOM 43 HD2 PRO P 3 35.528 37.080 38.903 1.00 0.53 PROA ATOM 44 CA PRO P 3 37.902 37.543 41.071 1.00 0.53 PROA ATOM 45 HA PRO P 3 37.505 38.089 41.911 1.00 0.53 PROA ATOM 46 CB PRO P 3 37.728 36.022 41.175 1.00 0.53 PROA ATOM 47 HB1 PRO P 3 37.601 35.706 42.232 1.00 0.53 PROA ATOM 48 HB2 PRO P 3 38.602 35.489 40.743 1.00 0.53 PROA ATOM 49 CG PRO P 3 36.463 35.749 40.365 1.00 0.53 PROA ATOM 50 HG1 PRO P 3 36.463 34.718 39.953 1.00 0.53 PROA ATOM 51 HG2 PRO P 3 35.551 35.889 40.983 1.00 0.53 PROA ATOM 52 C PRO P 3 39.384 37.929 41.091 1.00 0.53 PROA ATOM 53 O PRO P 3 39.859 38.439 42.103 1.00 0.53 PROA ATOM 54 N LEU P 4 40.106 37.757 39.977 1.00 0.44 PROA ATOM 55 HN LEU P 4 39.715 37.339 39.161 1.00 0.00 PROA ATOM 56 CA LEU P 4 41.510 38.163 39.868 1.00 0.44 PROA ATOM 57 HA LEU P 4 42.046 37.765 40.717 1.00 0.44 PROA ATOM 58 CB LEU P 4 42.102 37.621 38.551 1.00 0.44 PROA ATOM 59 HB1 LEU P 4 41.566 38.100 37.705 1.00 0.44 PROA ATOM 60 HB2 LEU P 4 41.927 36.525 38.515 1.00 0.44 PROA ATOM 61 CG LEU P 4 43.611 37.876 38.375 1.00 0.44 PROA ATOM 62 HG LEU P 4 43.799 38.969 38.428 1.00 0.44 PROA ATOM 63 CD1 LEU P 4 44.453 37.177 39.446 1.00 0.44 PROA ATOM 64 HD11 LEU P 4 44.291 36.079 39.402 1.00 0.00 PROA ATOM 65 HD12 LEU P 4 44.159 37.539 40.454 1.00 0.00 PROA ATOM 66 HD13 LEU P 4 45.531 37.384 39.274 1.00 0.00 PROA ATOM 67 CD2 LEU P 4 44.055 37.355 37.008 1.00 0.44 PROA ATOM 68 HD21 LEU P 4 43.499 37.878 36.201 1.00 0.00 PROA ATOM 69 HD22 LEU P 4 43.848 36.266 36.933 1.00 0.00 PROA ATOM 70 HD23 LEU P 4 45.141 37.540 36.867 1.00 0.00 PROA ATOM 71 C LEU P 4 41.657 39.689 39.987 1.00 0.44 PROA ATOM 72 O LEU P 4 42.550 40.166 40.691 1.00 0.44 PROA ATOM 73 N VAL P 5 40.735 40.451 39.381 1.00 0.44 PROA ATOM 74 HN VAL P 5 40.045 40.061 38.777 1.00 0.00 PROA ATOM 75 CA VAL P 5 40.676 41.915 39.564 1.00 0.44 PROA ATOM 76 HA VAL P 5 41.648 42.315 39.319 1.00 0.44 PROA ATOM 77 CB VAL P 5 39.598 42.569 38.675 1.00 0.44 PROA ATOM 78 HB VAL P 5 38.608 42.136 38.932 1.00 0.44 PROA ATOM 79 CG1 VAL P 5 39.539 44.094 38.860 1.00 0.44 PROA ATOM 80 HG11 VAL P 5 40.518 44.549 38.596 1.00 0.00 PROA ATOM 81 HG12 VAL P 5 39.309 44.338 39.919 1.00 0.00 PROA ATOM 82 HG13 VAL P 5 38.757 44.525 38.199 1.00 0.00 PROA ATOM 83 CG2 VAL P 5 39.875 42.312 37.189 1.00 0.44 PROA ATOM 84 HG21 VAL P 5 39.880 41.220 36.985 1.00 0.00 PROA ATOM 85 HG22 VAL P 5 40.867 42.729 36.912 1.00 0.00 PROA ATOM 86 HG23 VAL P 5 39.084 42.785 36.569 1.00 0.00 PROA ATOM 87 C VAL P 5 40.491 42.310 41.037 1.00 0.44 PROA ATOM 88 O VAL P 5 41.199 43.188 41.525 1.00 0.44 PROA ATOM 89 N ALA P 6 39.606 41.596 41.927 1.00 0.38 PROA ATOM 90 HN ALA P 6 39.017 40.858 41.593 1.00 0.00 PROA ATOM 91 CA ALA P 6 39.543 41.988 43.392 1.00 0.38 PROA ATOM 92 CB ALA P 6 39.047 41.066 44.663 1.00 0.38 PROA ATOM 93 HB1 ALA P 6 39.255 39.981 44.544 1.00 0.38 PROA ATOM 94 HB2 ALA P 6 37.942 41.094 44.524 1.00 0.38 PROA ATOM 95 CM1 ALA P 6 39.332 41.557 46.181 1.00 0.00 PROA ATOM 96 HM1 ALA P 6 38.341 41.703 46.638 1.00 0.00 PROA ATOM 97 CM2 ALA P 6 40.382 41.901 47.091 1.00 0.00 PROA ATOM 98 HM2 ALA P 6 39.976 42.212 48.066 1.00 0.00 PROA ATOM 99 C ALA P 6 40.907 41.708 43.859 1.00 0.38 PROA ATOM 100 O ALA P 6 41.468 42.554 44.504 1.00 0.38 PROA ATOM 101 CX1 ALA P 6 38.800 43.331 43.475 1.00 0.00 PROA ATOM 102 CX2 ALA P 6 42.347 44.126 48.665 1.00 0.00 PROA ATOM 103 HX11 ALA P 6 37.754 43.180 43.132 1.00 0.00 PROA ATOM 104 HX21 ALA P 6 41.278 44.353 48.474 1.00 0.00 PROA ATOM 105 HX12 ALA P 6 38.751 43.707 44.515 1.00 0.00 PROA ATOM 106 HX22 ALA P 6 42.427 43.544 49.607 1.00 0.00 PROA ATOM 107 HX13 ALA P 6 39.248 44.088 42.808 1.00 0.00 PROA ATOM 108 HX23 ALA P 6 42.884 45.089 48.797 1.00 0.00 PROA ATOM 109 N GLY P 7 41.440 40.477 43.599 1.00 0.31 PROA ATOM 110 HN GLY P 7 41.145 39.923 42.825 1.00 0.00 PROA ATOM 111 CA GLY P 7 42.725 40.087 44.179 1.00 0.31 PROA ATOM 112 HA1 GLY P 7 43.077 39.214 43.649 1.00 0.31 PROA ATOM 113 HA2 GLY P 7 42.561 39.850 45.220 1.00 0.31 PROA ATOM 114 C GLY P 7 43.776 41.190 44.078 1.00 0.31 PROA ATOM 115 O GLY P 7 44.366 41.593 45.085 1.00 0.31 PROA ATOM 116 N LEU P 8 43.949 41.730 42.869 1.00 0.33 PROA ATOM 117 HN LEU P 8 43.504 41.346 42.064 1.00 0.00 PROA ATOM 118 CA LEU P 8 44.786 42.905 42.618 1.00 0.33 PROA ATOM 119 HA LEU P 8 45.794 42.690 42.941 1.00 0.33 PROA ATOM 120 CB LEU P 8 44.740 43.196 41.107 1.00 0.33 PROA ATOM 121 HB1 LEU P 8 43.675 43.276 40.805 1.00 0.33 PROA ATOM 122 HB2 LEU P 8 45.202 42.337 40.577 1.00 0.33 PROA ATOM 123 CG LEU P 8 45.461 44.478 40.654 1.00 0.33 PROA ATOM 124 HG LEU P 8 44.966 45.353 41.126 1.00 0.33 PROA ATOM 125 CD1 LEU P 8 46.942 44.485 41.033 1.00 0.33 PROA ATOM 126 HD11 LEU P 8 47.461 43.624 40.560 1.00 0.00 PROA ATOM 127 HD12 LEU P 8 47.051 44.402 42.136 1.00 0.00 PROA ATOM 128 HD13 LEU P 8 47.418 45.424 40.679 1.00 0.00 PROA ATOM 129 CD2 LEU P 8 45.345 44.599 39.134 1.00 0.33 PROA ATOM 130 HD21 LEU P 8 44.276 44.650 38.836 1.00 0.00 PROA ATOM 131 HD22 LEU P 8 45.807 43.713 38.648 1.00 0.00 PROA ATOM 132 HD23 LEU P 8 45.854 45.524 38.788 1.00 0.00 PROA ATOM 133 C LEU P 8 44.348 44.106 43.471 1.00 0.33 PROA ATOM 134 O LEU P 8 45.182 44.733 44.116 1.00 0.33 PROA ATOM 135 N PHE P 9 43.041 44.380 43.547 1.00 0.33 PROA ATOM 136 HN PHE P 9 42.370 43.857 43.028 1.00 0.00 PROA ATOM 137 CA PHE P 9 42.494 45.452 44.383 1.00 0.33 PROA ATOM 138 HA PHE P 9 42.976 46.378 44.108 1.00 0.33 PROA ATOM 139 CB PHE P 9 40.976 45.544 44.160 1.00 0.33 PROA ATOM 140 HB1 PHE P 9 40.475 44.717 44.706 1.00 0.33 PROA ATOM 141 HB2 PHE P 9 40.761 45.470 43.073 1.00 0.33 PROA ATOM 142 CG PHE P 9 40.364 46.841 44.651 1.00 0.33 PROA ATOM 143 CD1 PHE P 9 40.333 47.964 43.804 1.00 0.33 PROA ATOM 144 HD1 PHE P 9 40.741 47.896 42.806 1.00 0.33 PROA ATOM 145 CE1 PHE P 9 39.774 49.175 44.250 1.00 0.33 PROA ATOM 146 HE1 PHE P 9 39.751 50.033 43.595 1.00 0.33 PROA ATOM 147 CZ PHE P 9 39.246 49.267 45.549 1.00 0.33 PROA ATOM 148 HZ PHE P 9 38.820 50.197 45.895 1.00 0.33 PROA ATOM 149 CD2 PHE P 9 39.832 46.935 45.952 1.00 0.33 PROA ATOM 150 HD2 PHE P 9 39.853 46.076 46.607 1.00 0.33 PROA ATOM 151 CE2 PHE P 9 39.273 48.146 46.399 1.00 0.33 PROA ATOM 152 HE2 PHE P 9 38.864 48.215 47.396 1.00 0.33 PROA ATOM 153 C PHE P 9 42.846 45.288 45.871 1.00 0.33 PROA ATOM 154 O PHE P 9 43.253 46.251 46.517 1.00 0.33 PROA ATOM 155 N ALA P 10 42.725 44.026 46.276 1.00 0.41 PROA ATOM 156 HN ALA P 10 42.369 43.403 45.569 1.00 0.00 PROA ATOM 157 CA ALA P 10 42.933 43.324 47.484 1.00 0.41 PROA ATOM 158 CB ALA P 10 41.967 41.979 47.275 1.00 0.41 PROA ATOM 159 HB1 ALA P 10 42.448 41.424 46.467 1.00 0.41 PROA ATOM 160 HB2 ALA P 10 42.209 41.394 48.189 1.00 0.41 PROA ATOM 161 C ALA P 10 44.553 43.226 47.789 1.00 0.41 PROA ATOM 162 O ALA P 10 44.915 42.730 48.855 1.00 0.41 PROA ATOM 163 N LEU P 11 45.539 43.736 46.913 1.00 0.46 PROA ATOM 164 HN LEU P 11 45.167 43.844 45.995 1.00 0.00 PROA ATOM 165 CA LEU P 11 47.004 43.853 46.997 1.00 0.46 PROA ATOM 166 HA LEU P 11 47.310 43.576 47.995 1.00 0.46 PROA ATOM 167 CB LEU P 11 47.660 42.922 45.949 1.00 0.46 PROA ATOM 168 HB1 LEU P 11 48.507 43.471 45.488 1.00 0.46 PROA ATOM 169 HB2 LEU P 11 46.904 42.703 45.167 1.00 0.46 PROA ATOM 170 CG LEU P 11 48.198 41.579 46.476 1.00 0.46 PROA ATOM 171 HG LEU P 11 48.515 40.954 45.614 1.00 0.46 PROA ATOM 172 CD1 LEU P 11 49.388 41.767 47.418 1.00 0.46 PROA ATOM 173 HD11 LEU P 11 49.088 42.381 48.294 1.00 0.00 PROA ATOM 174 HD12 LEU P 11 50.213 42.288 46.886 1.00 0.00 PROA ATOM 175 HD13 LEU P 11 49.742 40.779 47.782 1.00 0.00 PROA ATOM 176 CD2 LEU P 11 47.140 40.746 47.202 1.00 0.46 PROA ATOM 177 HD21 LEU P 11 46.223 40.667 46.580 1.00 0.00 PROA ATOM 178 HD22 LEU P 11 46.874 41.230 48.166 1.00 0.00 PROA ATOM 179 HD23 LEU P 11 47.529 39.723 47.391 1.00 0.00 PROA ATOM 180 C LEU P 11 47.485 45.304 46.823 1.00 0.46 PROA ATOM 181 O LEU P 11 48.526 45.663 47.365 1.00 0.46 PROA ATOM 182 N LEU P 12 46.719 46.144 46.122 1.00 0.71 PROA ATOM 183 HN LEU P 12 45.878 45.820 45.699 1.00 0.00 PROA ATOM 184 CA LEU P 12 46.996 47.561 45.897 1.00 0.71 PROA ATOM 185 HA LEU P 12 47.971 47.658 45.443 1.00 0.71 PROA ATOM 186 CB LEU P 12 45.894 48.109 44.967 1.00 0.71 PROA ATOM 187 HB1 LEU P 12 44.931 48.059 45.516 1.00 0.71 PROA ATOM 188 HB2 LEU P 12 45.838 47.446 44.079 1.00 0.71 PROA ATOM 189 CG LEU P 12 46.077 49.554 44.466 1.00 0.71 PROA ATOM 190 HG LEU P 12 46.045 50.241 45.338 1.00 0.71 PROA ATOM 191 CD1 LEU P 12 47.399 49.763 43.723 1.00 0.71 PROA ATOM 192 HD11 LEU P 12 47.448 49.095 42.837 1.00 0.00 PROA ATOM 193 HD12 LEU P 12 48.252 49.525 44.394 1.00 0.00 PROA ATOM 194 HD13 LEU P 12 47.477 50.816 43.378 1.00 0.00 PROA ATOM 195 CD2 LEU P 12 44.937 49.879 43.498 1.00 0.71 PROA ATOM 196 HD21 LEU P 12 43.958 49.783 44.015 1.00 0.00 PROA ATOM 197 HD22 LEU P 12 44.956 49.173 42.641 1.00 0.00 PROA ATOM 198 HD23 LEU P 12 45.042 50.921 43.127 1.00 0.00 PROA ATOM 199 C LEU P 12 47.119 48.334 47.220 1.00 0.71 PROA ATOM 200 O LEU P 12 46.999 47.822 48.333 1.00 0.71 PROA TER 201 LEU 12 END If you find results from this site helpful for your research, please cite one of our papers:
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