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*** ***elNémo ID: 2402071651261852152Job options:ID = 2402071651261852152 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 BIOVIA PDB file REMARK Created: 2024-02-02T08:39:25Z CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ATOM 1 N LYS A 1 10.796 5.455 -3.846 1.00 3.73 N1+ ATOM 2 CA LYS A 1 11.600 4.367 -4.471 1.00 3.24 C ATOM 3 C LYS A 1 10.991 3.011 -4.112 1.00 2.50 C ATOM 4 O LYS A 1 10.218 2.893 -3.182 1.00 2.93 O ATOM 5 CB LYS A 1 13.038 4.434 -3.954 1.00 4.01 C ATOM 6 CG LYS A 1 13.947 5.007 -5.043 1.00 4.89 C ATOM 7 CD LYS A 1 14.495 6.362 -4.591 1.00 5.64 C ATOM 8 CE LYS A 1 14.635 7.287 -5.802 1.00 6.34 C ATOM 9 NZ LYS A 1 16.078 7.442 -6.144 1.00 7.07 N1+ ATOM 10 H1 LYS A 1 10.024 5.039 -3.287 1.00 4.02 H ATOM 11 H2 LYS A 1 11.404 6.022 -3.223 1.00 4.06 H ATOM 12 H3 LYS A 1 10.398 6.063 -4.591 1.00 4.01 H ATOM 13 HA LYS A 1 11.598 4.490 -5.544 1.00 3.44 H ATOM 14 HB2 LYS A 1 13.077 5.069 -3.080 1.00 4.34 H ATOM 15 HB3 LYS A 1 13.374 3.442 -3.693 1.00 4.13 H ATOM 16 HG2 LYS A 1 14.768 4.327 -5.221 1.00 5.12 H ATOM 17 HG3 LYS A 1 13.382 5.135 -5.954 1.00 5.17 H ATOM 18 HD2 LYS A 1 13.816 6.804 -3.876 1.00 5.67 H ATOM 19 HD3 LYS A 1 15.462 6.224 -4.132 1.00 6.03 H ATOM 20 HE2 LYS A 1 14.110 6.861 -6.644 1.00 6.57 H ATOM 21 HE3 LYS A 1 14.215 8.254 -5.566 1.00 6.42 H ATOM 22 HZ1 LYS A 1 16.623 6.671 -5.710 1.00 7.43 H ATOM 23 HZ2 LYS A 1 16.194 7.411 -7.177 1.00 7.28 H ATOM 24 HZ3 LYS A 1 16.424 8.353 -5.782 1.00 7.27 H ATOM 25 N LYS A 2 11.333 1.984 -4.843 1.00 1.97 N ATOM 26 CA LYS A 2 10.772 0.637 -4.542 1.00 1.60 C ATOM 27 C LYS A 2 9.245 0.721 -4.490 1.00 1.31 C ATOM 28 O LYS A 2 8.650 1.669 -4.962 1.00 1.87 O ATOM 29 CB LYS A 2 11.302 0.156 -3.190 1.00 2.05 C ATOM 30 CG LYS A 2 12.822 0.322 -3.149 1.00 2.63 C ATOM 31 CD LYS A 2 13.386 -0.443 -1.951 1.00 3.34 C ATOM 32 CE LYS A 2 14.067 -1.724 -2.436 1.00 4.08 C ATOM 33 NZ LYS A 2 14.460 -2.553 -1.262 1.00 4.73 N1+ ATOM 34 H LYS A 2 11.958 2.099 -5.589 1.00 2.35 H ATOM 35 HA LYS A 2 11.069 -0.058 -5.313 1.00 2.09 H ATOM 36 HB2 LYS A 2 10.854 0.741 -2.399 1.00 2.45 H ATOM 37 HB3 LYS A 2 11.051 -0.885 -3.055 1.00 2.46 H ATOM 38 HG2 LYS A 2 13.251 -0.069 -4.061 1.00 3.00 H ATOM 39 HG3 LYS A 2 13.069 1.368 -3.054 1.00 2.91 H ATOM 40 HD2 LYS A 2 14.106 0.176 -1.435 1.00 3.54 H ATOM 41 HD3 LYS A 2 12.582 -0.699 -1.276 1.00 3.69 H ATOM 42 HE2 LYS A 2 13.382 -2.283 -3.057 1.00 4.34 H ATOM 43 HE3 LYS A 2 14.947 -1.470 -3.009 1.00 4.40 H ATOM 44 HZ1 LYS A 2 14.406 -1.978 -0.398 1.00 5.02 H ATOM 45 HZ2 LYS A 2 13.815 -3.365 -1.180 1.00 4.97 H ATOM 46 HZ3 LYS A 2 15.434 -2.894 -1.388 1.00 5.05 H ATOM 47 N PHE A 3 8.606 -0.263 -3.920 1.00 1.28 N ATOM 48 CA PHE A 3 7.118 -0.236 -3.840 1.00 1.10 C ATOM 49 C PHE A 3 6.691 0.329 -2.484 1.00 0.97 C ATOM 50 O PHE A 3 7.381 0.185 -1.494 1.00 1.45 O ATOM 51 CB PHE A 3 6.567 -1.655 -3.998 1.00 1.24 C ATOM 52 CG PHE A 3 7.439 -2.626 -3.240 1.00 1.11 C ATOM 53 CD1 PHE A 3 7.482 -2.585 -1.841 1.00 1.85 C ATOM 54 CD2 PHE A 3 8.205 -3.568 -3.937 1.00 1.63 C ATOM 55 CE1 PHE A 3 8.292 -3.486 -1.139 1.00 2.30 C ATOM 56 CE2 PHE A 3 9.014 -4.470 -3.235 1.00 2.12 C ATOM 57 CZ PHE A 3 9.058 -4.429 -1.836 1.00 2.22 C ATOM 58 H PHE A 3 9.104 -1.019 -3.545 1.00 1.87 H ATOM 59 HA PHE A 3 6.728 0.391 -4.629 1.00 1.35 H ATOM 60 HB2 PHE A 3 5.560 -1.695 -3.608 1.00 1.67 H ATOM 61 HB3 PHE A 3 6.558 -1.923 -5.044 1.00 1.78 H ATOM 62 HD1 PHE A 3 6.891 -1.858 -1.304 1.00 2.53 H ATOM 63 HD2 PHE A 3 8.171 -3.599 -5.016 1.00 2.24 H ATOM 64 HE1 PHE A 3 8.325 -3.455 -0.060 1.00 3.11 H ATOM 65 HE2 PHE A 3 9.605 -5.196 -3.773 1.00 2.87 H ATOM 66 HZ PHE A 3 9.683 -5.124 -1.295 1.00 2.80 H ATOM 67 N ALA A 4 5.557 0.973 -2.432 1.00 0.85 N ATOM 68 CA ALA A 4 5.083 1.551 -1.143 1.00 0.69 C ATOM 69 C ALA A 4 3.853 2.423 -1.402 1.00 0.68 C ATOM 70 O ALA A 4 3.790 3.140 -2.380 1.00 0.82 O ATOM 71 CB ALA A 4 6.194 2.404 -0.528 1.00 0.79 C ATOM 72 H ALA A 4 5.017 1.078 -3.243 1.00 1.25 H ATOM 73 HA ALA A 4 4.822 0.752 -0.463 1.00 0.69 H ATOM 74 HB1 ALA A 4 6.931 2.633 -1.283 1.00 1.30 H ATOM 75 HB2 ALA A 4 5.773 3.322 -0.145 1.00 1.31 H ATOM 76 HB3 ALA A 4 6.662 1.859 0.278 1.00 1.26 H ATOM 77 N CYS A 5 2.875 2.361 -0.536 1.00 0.59 N ATOM 78 CA CYS A 5 1.643 3.178 -0.728 1.00 0.69 C ATOM 79 C CYS A 5 1.994 4.559 -1.283 1.00 0.82 C ATOM 80 O CYS A 5 2.392 5.435 -0.541 1.00 0.82 O ATOM 81 CB CYS A 5 0.941 3.364 0.616 1.00 0.66 C ATOM 82 SG CYS A 5 -0.717 4.025 0.340 1.00 0.89 S ATOM 83 H CYS A 5 2.946 1.768 0.241 1.00 0.53 H ATOM 84 HA CYS A 5 0.976 2.671 -1.408 1.00 0.77 H ATOM 85 HB2 CYS A 5 0.873 2.423 1.118 1.00 0.64 H ATOM 86 HB3 CYS A 5 1.502 4.050 1.227 1.00 0.63 H ATOM 87 N PRO A 6 1.812 4.726 -2.568 1.00 0.97 N ATOM 88 CA PRO A 6 2.080 6.014 -3.222 1.00 1.13 C ATOM 89 C PRO A 6 1.144 7.072 -2.633 1.00 1.18 C ATOM 90 O PRO A 6 1.322 8.258 -2.826 1.00 1.28 O ATOM 91 CB PRO A 6 1.769 5.775 -4.706 1.00 1.29 C ATOM 92 CG PRO A 6 1.306 4.303 -4.858 1.00 1.21 C ATOM 93 CD PRO A 6 1.331 3.659 -3.463 1.00 1.01 C ATOM 94 HA PRO A 6 3.112 6.301 -3.097 1.00 1.12 H ATOM 95 HB2 PRO A 6 0.983 6.445 -5.028 1.00 1.41 H ATOM 96 HB3 PRO A 6 2.656 5.938 -5.299 1.00 1.35 H ATOM 97 HG2 PRO A 6 0.303 4.274 -5.260 1.00 1.32 H ATOM 98 HG3 PRO A 6 1.979 3.772 -5.514 1.00 1.23 H ATOM 99 HD2 PRO A 6 0.337 3.344 -3.177 1.00 1.02 H ATOM 100 HD3 PRO A 6 2.013 2.823 -3.445 1.00 0.93 H ATOM 101 N GLU A 7 0.142 6.639 -1.910 1.00 1.12 N ATOM 102 CA GLU A 7 -0.817 7.599 -1.300 1.00 1.20 C ATOM 103 C GLU A 7 -0.202 8.218 -0.046 1.00 1.09 C ATOM 104 O GLU A 7 -0.213 9.420 0.127 1.00 1.19 O ATOM 105 CB GLU A 7 -2.105 6.862 -0.927 1.00 1.24 C ATOM 106 CG GLU A 7 -2.489 5.905 -2.056 1.00 1.78 C ATOM 107 CD GLU A 7 -4.006 5.933 -2.255 1.00 2.00 C ATOM 108 OE1 GLU A 7 -4.579 7.003 -2.134 1.00 2.41 O ATOM 109 OE2 GLU A 7 -4.567 4.885 -2.527 1.00 2.43 O ATOM 110 H GLU A 7 0.019 5.678 -1.771 1.00 1.05 H ATOM 111 HA GLU A 7 -1.042 8.377 -2.008 1.00 1.34 H ATOM 112 HB2 GLU A 7 -1.948 6.302 -0.016 1.00 1.38 H ATOM 113 HB3 GLU A 7 -2.899 7.578 -0.778 1.00 1.47 H ATOM 114 HG2 GLU A 7 -2.000 6.211 -2.969 1.00 2.22 H ATOM 115 HG3 GLU A 7 -2.180 4.903 -1.800 1.00 2.36 H ATOM 116 N CYS A 8 0.331 7.416 0.835 1.00 0.93 N ATOM 117 CA CYS A 8 0.936 7.993 2.072 1.00 0.86 C ATOM 118 C CYS A 8 2.437 7.674 2.116 1.00 0.78 C ATOM 119 O CYS A 8 2.849 6.600 1.729 1.00 0.72 O ATOM 120 CB CYS A 8 0.244 7.407 3.305 1.00 0.83 C ATOM 121 SG CYS A 8 0.580 5.634 3.405 1.00 0.71 S ATOM 122 H CYS A 8 0.333 6.442 0.686 1.00 0.87 H ATOM 123 HA CYS A 8 0.797 9.063 2.062 1.00 0.95 H ATOM 124 HB2 CYS A 8 0.618 7.895 4.193 1.00 0.84 H ATOM 125 HB3 CYS A 8 -0.822 7.568 3.230 1.00 0.93 H ATOM 126 N PRO A 9 3.210 8.629 2.582 1.00 0.86 N ATOM 127 CA PRO A 9 4.676 8.482 2.682 1.00 0.90 C ATOM 128 C PRO A 9 5.041 7.396 3.704 1.00 0.83 C ATOM 129 O PRO A 9 5.385 7.693 4.831 1.00 0.91 O ATOM 130 CB PRO A 9 5.173 9.849 3.173 1.00 1.07 C ATOM 131 CG PRO A 9 3.931 10.735 3.442 1.00 1.08 C ATOM 132 CD PRO A 9 2.686 9.928 3.043 1.00 0.97 C ATOM 133 HA PRO A 9 5.104 8.264 1.717 1.00 0.96 H ATOM 134 HB2 PRO A 9 5.742 9.725 4.084 1.00 1.09 H ATOM 135 HB3 PRO A 9 5.788 10.310 2.415 1.00 1.19 H ATOM 136 HG2 PRO A 9 3.884 10.990 4.491 1.00 1.11 H ATOM 137 HG3 PRO A 9 3.986 11.634 2.848 1.00 1.20 H ATOM 138 HD2 PRO A 9 2.037 9.794 3.896 1.00 0.95 H ATOM 139 HD3 PRO A 9 2.159 10.421 2.240 1.00 1.04 H ATOM 140 N LYS A 10 4.976 6.143 3.331 1.00 0.75 N ATOM 141 CA LYS A 10 5.327 5.068 4.296 1.00 0.77 C ATOM 142 C LYS A 10 6.422 4.188 3.696 1.00 0.88 C ATOM 143 O LYS A 10 6.999 4.502 2.674 1.00 1.17 O ATOM 144 CB LYS A 10 4.089 4.217 4.587 1.00 0.75 C ATOM 145 CG LYS A 10 3.475 4.651 5.920 1.00 1.01 C ATOM 146 CD LYS A 10 3.953 3.717 7.033 1.00 1.11 C ATOM 147 CE LYS A 10 5.330 4.168 7.524 1.00 1.65 C ATOM 148 NZ LYS A 10 5.484 3.820 8.965 1.00 2.32 N1+ ATOM 149 H LYS A 10 4.700 5.909 2.423 1.00 0.73 H ATOM 150 HA LYS A 10 5.684 5.510 5.214 1.00 0.87 H ATOM 151 HB2 LYS A 10 3.367 4.350 3.795 1.00 1.02 H ATOM 152 HB3 LYS A 10 4.373 3.177 4.646 1.00 0.83 H ATOM 153 HG2 LYS A 10 3.778 5.664 6.143 1.00 1.37 H ATOM 154 HG3 LYS A 10 2.398 4.605 5.851 1.00 1.42 H ATOM 155 HD2 LYS A 10 3.250 3.746 7.853 1.00 1.42 H ATOM 156 HD3 LYS A 10 4.021 2.709 6.653 1.00 1.29 H ATOM 157 HE2 LYS A 10 6.098 3.670 6.950 1.00 2.14 H ATOM 158 HE3 LYS A 10 5.424 5.237 7.400 1.00 1.89 H ATOM 159 HZ1 LYS A 10 5.354 2.796 9.090 1.00 2.67 H ATOM 160 HZ2 LYS A 10 6.435 4.092 9.288 1.00 2.68 H ATOM 161 HZ3 LYS A 10 4.769 4.328 9.523 1.00 2.79 H ATOM 162 N ARG A 11 6.711 3.088 4.326 1.00 0.94 N ATOM 163 CA ARG A 11 7.769 2.179 3.801 1.00 1.06 C ATOM 164 C ARG A 11 7.351 0.727 4.035 1.00 1.09 C ATOM 165 O ARG A 11 6.816 0.384 5.071 1.00 1.63 O ATOM 166 CB ARG A 11 9.087 2.454 4.529 1.00 1.26 C ATOM 167 CG ARG A 11 9.519 3.901 4.280 1.00 1.86 C ATOM 168 CD ARG A 11 10.796 4.195 5.071 1.00 2.20 C ATOM 169 NE ARG A 11 10.445 4.642 6.452 1.00 2.97 N ATOM 170 CZ ARG A 11 9.406 5.407 6.652 1.00 3.50 C ATOM 171 NH1 ARG A 11 9.526 6.704 6.570 1.00 4.03 N ATOM 172 NH2 ARG A 11 8.249 4.876 6.938 1.00 4.04 N ATOM 173 H ARG A 11 6.231 2.859 5.147 1.00 1.10 H ATOM 174 HA ARG A 11 7.899 2.351 2.742 1.00 1.11 H ATOM 175 HB2 ARG A 11 8.951 2.295 5.589 1.00 1.58 H ATOM 176 HB3 ARG A 11 9.848 1.784 4.159 1.00 1.63 H ATOM 177 HG2 ARG A 11 9.708 4.041 3.225 1.00 2.37 H ATOM 178 HG3 ARG A 11 8.735 4.571 4.597 1.00 2.32 H ATOM 179 HD2 ARG A 11 11.395 3.299 5.130 1.00 2.31 H ATOM 180 HD3 ARG A 11 11.358 4.970 4.570 1.00 2.51 H ATOM 181 HE ARG A 11 10.997 4.360 7.211 1.00 3.44 H ATOM 182 1HH1 ARG A 11 10.414 7.111 6.355 1.00 4.10 H ATOM 183 2HH1 ARG A 11 8.731 7.290 6.724 1.00 4.65 H ATOM 184 1HH2 ARG A 11 8.157 3.883 7.004 1.00 4.08 H ATOM 185 2HH2 ARG A 11 7.453 5.463 7.089 1.00 4.69 H ATOM 186 N PHE A 12 7.589 -0.132 3.081 1.00 0.85 N ATOM 187 CA PHE A 12 7.202 -1.560 3.255 1.00 0.90 C ATOM 188 C PHE A 12 8.266 -2.461 2.624 1.00 1.12 C ATOM 189 O PHE A 12 9.191 -1.995 1.990 1.00 1.93 O ATOM 190 CB PHE A 12 5.855 -1.809 2.576 1.00 0.86 C ATOM 191 CG PHE A 12 4.809 -0.903 3.180 1.00 0.69 C ATOM 192 CD1 PHE A 12 4.696 0.423 2.744 1.00 1.30 C ATOM 193 CD2 PHE A 12 3.951 -1.388 4.175 1.00 1.46 C ATOM 194 CE1 PHE A 12 3.726 1.263 3.302 1.00 1.26 C ATOM 195 CE2 PHE A 12 2.981 -0.547 4.733 1.00 1.53 C ATOM 196 CZ PHE A 12 2.868 0.778 4.297 1.00 0.78 C ATOM 197 H PHE A 12 8.021 0.162 2.252 1.00 1.01 H ATOM 198 HA PHE A 12 7.121 -1.784 4.308 1.00 0.96 H ATOM 199 HB2 PHE A 12 5.941 -1.605 1.519 1.00 0.96 H ATOM 200 HB3 PHE A 12 5.564 -2.839 2.721 1.00 1.00 H ATOM 201 HD1 PHE A 12 5.358 0.798 1.977 1.00 2.18 H ATOM 202 HD2 PHE A 12 4.038 -2.411 4.511 1.00 2.31 H ATOM 203 HE1 PHE A 12 3.639 2.285 2.966 1.00 2.10 H ATOM 204 HE2 PHE A 12 2.320 -0.922 5.501 1.00 2.43 H ATOM 205 HZ PHE A 12 2.120 1.426 4.728 1.00 0.93 H ATOM 206 N MET A 13 8.137 -3.748 2.792 1.00 1.11 N ATOM 207 CA MET A 13 9.136 -4.683 2.202 1.00 1.25 C ATOM 208 C MET A 13 8.406 -5.844 1.526 1.00 1.21 C ATOM 209 O MET A 13 8.793 -6.989 1.648 1.00 1.63 O ATOM 210 CB MET A 13 10.044 -5.224 3.309 1.00 1.50 C ATOM 211 CG MET A 13 10.944 -4.101 3.827 1.00 1.60 C ATOM 212 SD MET A 13 12.078 -4.763 5.073 1.00 2.46 S ATOM 213 CE MET A 13 13.289 -5.466 3.927 1.00 3.02 C ATOM 214 H MET A 13 7.382 -4.101 3.307 1.00 1.59 H ATOM 215 HA MET A 13 9.733 -4.158 1.471 1.00 1.30 H ATOM 216 HB2 MET A 13 9.437 -5.603 4.119 1.00 1.86 H ATOM 217 HB3 MET A 13 10.657 -6.021 2.915 1.00 1.83 H ATOM 218 HG2 MET A 13 11.512 -3.689 3.007 1.00 1.85 H ATOM 219 HG3 MET A 13 10.335 -3.327 4.269 1.00 1.89 H ATOM 220 HE1 MET A 13 12.786 -6.097 3.212 1.00 3.35 H ATOM 221 HE2 MET A 13 13.795 -4.666 3.405 1.00 3.38 H ATOM 222 HE3 MET A 13 14.008 -6.054 4.481 1.00 3.35 H ATOM 223 N ARG A 14 7.350 -5.559 0.815 1.00 1.16 N ATOM 224 CA ARG A 14 6.594 -6.646 0.133 1.00 1.09 C ATOM 225 C ARG A 14 5.475 -6.034 -0.713 1.00 0.86 C ATOM 226 O ARG A 14 5.196 -4.854 -0.630 1.00 1.03 O ATOM 227 CB ARG A 14 5.988 -7.581 1.182 1.00 1.22 C ATOM 228 CG ARG A 14 6.147 -9.033 0.726 1.00 1.64 C ATOM 229 CD ARG A 14 6.170 -9.953 1.948 1.00 2.13 C ATOM 230 NE ARG A 14 6.923 -11.200 1.624 1.00 2.57 N ATOM 231 CZ ARG A 14 6.829 -11.731 0.435 1.00 3.18 C ATOM 232 NH1 ARG A 14 5.657 -11.904 -0.112 1.00 3.58 N ATOM 233 NH2 ARG A 14 7.908 -12.089 -0.207 1.00 3.91 N ATOM 234 H ARG A 14 7.053 -4.628 0.730 1.00 1.49 H ATOM 235 HA ARG A 14 7.263 -7.205 -0.505 1.00 1.23 H ATOM 236 HB2 ARG A 14 6.497 -7.442 2.125 1.00 1.42 H ATOM 237 HB3 ARG A 14 4.939 -7.356 1.302 1.00 1.42 H ATOM 238 HG2 ARG A 14 5.318 -9.301 0.087 1.00 2.10 H ATOM 239 HG3 ARG A 14 7.072 -9.139 0.180 1.00 1.91 H ATOM 240 HD2 ARG A 14 6.654 -9.447 2.770 1.00 2.41 H ATOM 241 HD3 ARG A 14 5.157 -10.205 2.228 1.00 2.60 H ATOM 242 HE ARG A 14 7.488 -11.620 2.304 1.00 2.87 H ATOM 243 1HH1 ARG A 14 4.831 -11.629 0.380 1.00 3.52 H ATOM 244 2HH1 ARG A 14 5.585 -12.309 -1.023 1.00 4.28 H ATOM 245 1HH2 ARG A 14 8.806 -11.957 0.212 1.00 4.06 H ATOM 246 2HH2 ARG A 14 7.836 -12.496 -1.118 1.00 4.58 H ATOM 247 N SER A 15 4.831 -6.825 -1.526 1.00 0.72 N ATOM 248 CA SER A 15 3.731 -6.285 -2.375 1.00 0.70 C ATOM 249 C SER A 15 2.387 -6.800 -1.857 1.00 0.61 C ATOM 250 O SER A 15 1.354 -6.203 -2.084 1.00 0.71 O ATOM 251 CB SER A 15 3.931 -6.744 -3.819 1.00 0.94 C ATOM 252 OG SER A 15 3.632 -8.130 -3.917 1.00 1.38 O ATOM 253 H SER A 15 5.070 -7.774 -1.579 1.00 0.86 H ATOM 254 HA SER A 15 3.742 -5.205 -2.334 1.00 0.71 H ATOM 255 HB2 SER A 15 3.272 -6.192 -4.469 1.00 1.59 H ATOM 256 HB3 SER A 15 4.957 -6.564 -4.114 1.00 1.49 H ATOM 257 HG SER A 15 2.767 -8.219 -4.323 1.00 1.72 H ATOM 258 N ASP A 16 2.392 -7.906 -1.164 1.00 0.58 N ATOM 259 CA ASP A 16 1.114 -8.456 -0.633 1.00 0.67 C ATOM 260 C ASP A 16 0.645 -7.601 0.546 1.00 0.69 C ATOM 261 O ASP A 16 -0.284 -6.827 0.432 1.00 0.79 O ATOM 262 CB ASP A 16 1.333 -9.897 -0.166 1.00 0.78 C ATOM 263 CG ASP A 16 1.549 -10.800 -1.381 1.00 1.48 C ATOM 264 OD1 ASP A 16 2.592 -10.684 -2.004 1.00 2.17 O ATOM 265 OD2 ASP A 16 0.668 -11.593 -1.669 1.00 2.12 O ATOM 266 H ASP A 16 3.236 -8.373 -0.992 1.00 0.61 H ATOM 267 HA ASP A 16 0.364 -8.439 -1.410 1.00 0.77 H ATOM 268 HB2 ASP A 16 2.203 -9.939 0.475 1.00 1.10 H ATOM 269 HB3 ASP A 16 0.466 -10.234 0.382 1.00 1.16 H ATOM 270 N HIS A 17 1.282 -7.731 1.678 1.00 0.73 N ATOM 271 CA HIS A 17 0.872 -6.922 2.860 1.00 0.84 C ATOM 272 C HIS A 17 0.874 -5.439 2.486 1.00 0.74 C ATOM 273 O HIS A 17 0.126 -4.650 3.028 1.00 0.87 O ATOM 274 CB HIS A 17 1.857 -7.160 4.008 1.00 0.98 C ATOM 275 CG HIS A 17 1.110 -7.639 5.222 1.00 1.47 C ATOM 276 ND1 HIS A 17 0.115 -6.884 5.825 1.00 2.16 N ATOM 277 CD2 HIS A 17 1.202 -8.794 5.959 1.00 2.26 C ATOM 278 CE1 HIS A 17 -0.347 -7.587 6.875 1.00 2.81 C ATOM 279 NE2 HIS A 17 0.281 -8.759 7.002 1.00 2.86 N ATOM 280 H HIS A 17 2.031 -8.359 1.749 1.00 0.77 H ATOM 281 HA HIS A 17 -0.121 -7.214 3.170 1.00 0.97 H ATOM 282 HB2 HIS A 17 2.579 -7.907 3.713 1.00 1.32 H ATOM 283 HB3 HIS A 17 2.368 -6.238 4.241 1.00 1.20 H ATOM 284 HD1 HIS A 17 -0.195 -6.000 5.538 1.00 2.56 H ATOM 285 HD2 HIS A 17 1.886 -9.605 5.759 1.00 2.80 H ATOM 286 HE1 HIS A 17 -1.131 -7.246 7.535 1.00 3.56 H ATOM 287 N LEU A 18 1.710 -5.054 1.561 1.00 0.56 N ATOM 288 CA LEU A 18 1.762 -3.622 1.149 1.00 0.53 C ATOM 289 C LEU A 18 0.483 -3.268 0.385 1.00 0.64 C ATOM 290 O LEU A 18 -0.084 -2.209 0.563 1.00 0.74 O ATOM 291 CB LEU A 18 2.987 -3.400 0.253 1.00 0.48 C ATOM 292 CG LEU A 18 2.837 -2.095 -0.535 1.00 0.56 C ATOM 293 CD1 LEU A 18 2.353 -0.981 0.396 1.00 1.39 C ATOM 294 CD2 LEU A 18 4.191 -1.703 -1.131 1.00 1.28 C ATOM 295 H LEU A 18 2.305 -5.707 1.136 1.00 0.51 H ATOM 296 HA LEU A 18 1.840 -2.999 2.027 1.00 0.58 H ATOM 297 HB2 LEU A 18 3.874 -3.347 0.867 1.00 0.53 H ATOM 298 HB3 LEU A 18 3.080 -4.225 -0.438 1.00 0.51 H ATOM 299 HG LEU A 18 2.119 -2.236 -1.330 1.00 1.21 H ATOM 300 1HD1 LEU A 18 2.402 -1.320 1.420 1.00 1.89 H ATOM 301 2HD1 LEU A 18 2.983 -0.112 0.275 1.00 1.89 H ATOM 302 3HD1 LEU A 18 1.334 -0.723 0.150 1.00 2.00 H ATOM 303 1HD2 LEU A 18 4.956 -1.788 -0.374 1.00 1.94 H ATOM 304 2HD2 LEU A 18 4.425 -2.361 -1.955 1.00 1.64 H ATOM 305 3HD2 LEU A 18 4.146 -0.684 -1.485 1.00 1.94 H ATOM 306 N SER A 19 0.024 -4.145 -0.464 1.00 0.75 N ATOM 307 CA SER A 19 -1.216 -3.854 -1.236 1.00 0.94 C ATOM 308 C SER A 19 -2.415 -3.812 -0.285 1.00 1.06 C ATOM 309 O SER A 19 -3.168 -2.859 -0.262 1.00 1.21 O ATOM 310 CB SER A 19 -1.433 -4.948 -2.281 1.00 1.03 C ATOM 311 OG SER A 19 -2.547 -4.605 -3.095 1.00 1.61 O ATOM 312 H SER A 19 0.495 -4.995 -0.594 1.00 0.77 H ATOM 313 HA SER A 19 -1.116 -2.899 -1.730 1.00 0.97 H ATOM 314 HB2 SER A 19 -0.556 -5.037 -2.900 1.00 1.17 H ATOM 315 HB3 SER A 19 -1.616 -5.891 -1.782 1.00 1.52 H ATOM 316 HG SER A 19 -2.453 -5.061 -3.935 1.00 2.01 H ATOM 317 N LYS A 20 -2.599 -4.838 0.501 1.00 1.05 N ATOM 318 CA LYS A 20 -3.749 -4.855 1.448 1.00 1.23 C ATOM 319 C LYS A 20 -3.831 -3.509 2.172 1.00 1.19 C ATOM 320 O LYS A 20 -4.899 -2.965 2.372 1.00 1.38 O ATOM 321 CB LYS A 20 -3.550 -5.975 2.472 1.00 1.28 C ATOM 322 CG LYS A 20 -4.608 -7.059 2.258 1.00 1.75 C ATOM 323 CD LYS A 20 -4.247 -8.296 3.082 1.00 2.02 C ATOM 324 CE LYS A 20 -4.324 -9.541 2.197 1.00 2.70 C ATOM 325 NZ LYS A 20 -5.744 -9.796 1.820 1.00 3.23 N1+ ATOM 326 H LYS A 20 -1.981 -5.598 0.468 1.00 0.96 H ATOM 327 HA LYS A 20 -4.664 -5.025 0.901 1.00 1.38 H ATOM 328 HB2 LYS A 20 -2.565 -6.403 2.349 1.00 1.48 H ATOM 329 HB3 LYS A 20 -3.646 -5.573 3.469 1.00 1.52 H ATOM 330 HG2 LYS A 20 -5.573 -6.686 2.570 1.00 2.25 H ATOM 331 HG3 LYS A 20 -4.645 -7.324 1.212 1.00 2.19 H ATOM 332 HD2 LYS A 20 -3.244 -8.189 3.470 1.00 2.31 H ATOM 333 HD3 LYS A 20 -4.941 -8.396 3.903 1.00 2.35 H ATOM 334 HE2 LYS A 20 -3.737 -9.384 1.304 1.00 3.15 H ATOM 335 HE3 LYS A 20 -3.937 -10.391 2.738 1.00 3.04 H ATOM 336 HZ1 LYS A 20 -6.303 -8.933 1.969 1.00 3.49 H ATOM 337 HZ2 LYS A 20 -5.793 -10.070 0.818 1.00 3.75 H ATOM 338 HZ3 LYS A 20 -6.125 -10.565 2.409 1.00 3.38 H ATOM 339 N HIS A 21 -2.711 -2.968 2.566 1.00 1.01 N ATOM 340 CA HIS A 21 -2.724 -1.658 3.275 1.00 0.98 C ATOM 341 C HIS A 21 -3.352 -0.594 2.366 1.00 1.04 C ATOM 342 O HIS A 21 -4.267 0.106 2.753 1.00 1.15 O ATOM 343 CB HIS A 21 -1.282 -1.257 3.633 1.00 0.81 C ATOM 344 CG HIS A 21 -1.186 0.240 3.788 1.00 0.79 C ATOM 345 ND1 HIS A 21 -1.499 0.883 4.975 1.00 0.88 N ATOM 346 CD2 HIS A 21 -0.849 1.232 2.900 1.00 0.77 C ATOM 347 CE1 HIS A 21 -1.350 2.204 4.770 1.00 0.88 C ATOM 348 NE2 HIS A 21 -0.958 2.471 3.521 1.00 0.82 N ATOM 349 H HIS A 21 -1.860 -3.423 2.394 1.00 0.93 H ATOM 350 HA HIS A 21 -3.308 -1.745 4.180 1.00 1.09 H ATOM 351 HB2 HIS A 21 -0.998 -1.732 4.561 1.00 0.83 H ATOM 352 HB3 HIS A 21 -0.615 -1.580 2.848 1.00 0.73 H ATOM 353 HD1 HIS A 21 -1.777 0.453 5.811 1.00 0.97 H ATOM 354 HD2 HIS A 21 -0.538 1.076 1.878 1.00 0.76 H ATOM 355 HE1 HIS A 21 -1.527 2.957 5.523 1.00 0.97 H ATOM 356 N ILE A 22 -2.856 -0.460 1.168 1.00 0.99 N ATOM 357 CA ILE A 22 -3.413 0.566 0.242 1.00 1.09 C ATOM 358 C ILE A 22 -4.887 0.264 -0.039 1.00 1.29 C ATOM 359 O ILE A 22 -5.626 1.112 -0.498 1.00 1.41 O ATOM 360 CB ILE A 22 -2.631 0.550 -1.073 1.00 1.07 C ATOM 361 CG1 ILE A 22 -1.129 0.667 -0.787 1.00 0.90 C ATOM 362 CG2 ILE A 22 -3.074 1.728 -1.942 1.00 1.21 C ATOM 363 CD1 ILE A 22 -0.344 0.373 -2.066 1.00 1.02 C ATOM 364 H ILE A 22 -2.113 -1.029 0.880 1.00 0.91 H ATOM 365 HA ILE A 22 -3.328 1.542 0.696 1.00 1.07 H ATOM 366 HB ILE A 22 -2.829 -0.373 -1.595 1.00 1.11 H ATOM 367 2HG1 ILE A 22 -0.903 1.666 -0.448 1.00 0.97 H ATOM 368 3HG1 ILE A 22 -0.847 -0.043 -0.025 1.00 1.03 H ATOM 369 1HG2 ILE A 22 -4.140 1.671 -2.108 1.00 1.53 H ATOM 370 2HG2 ILE A 22 -2.838 2.655 -1.440 1.00 1.72 H ATOM 371 3HG2 ILE A 22 -2.560 1.691 -2.890 1.00 1.54 H ATOM 372 1HD1 ILE A 22 -0.928 0.675 -2.923 1.00 1.62 H ATOM 373 2HD1 ILE A 22 0.585 0.923 -2.052 1.00 1.61 H ATOM 374 3HD1 ILE A 22 -0.136 -0.685 -2.126 1.00 1.17 H ATOM 375 N LYS A 23 -5.320 -0.938 0.227 1.00 1.33 N ATOM 376 CA LYS A 23 -6.746 -1.289 -0.031 1.00 1.53 C ATOM 377 C LYS A 23 -7.657 -0.472 0.887 1.00 1.63 C ATOM 378 O LYS A 23 -8.782 -0.163 0.547 1.00 1.80 O ATOM 379 CB LYS A 23 -6.960 -2.781 0.234 1.00 1.56 C ATOM 380 CG LYS A 23 -7.695 -3.412 -0.951 1.00 1.84 C ATOM 381 CD LYS A 23 -9.201 -3.402 -0.682 1.00 2.62 C ATOM 382 CE LYS A 23 -9.812 -4.722 -1.155 1.00 2.94 C ATOM 383 NZ LYS A 23 -9.325 -5.832 -0.289 1.00 3.68 N1+ ATOM 384 H LYS A 23 -4.707 -1.611 0.591 1.00 1.24 H ATOM 385 HA LYS A 23 -6.987 -1.068 -1.056 1.00 1.60 H ATOM 386 HB2 LYS A 23 -6.002 -3.264 0.363 1.00 1.55 H ATOM 387 HB3 LYS A 23 -7.550 -2.907 1.130 1.00 1.73 H ATOM 388 HG2 LYS A 23 -7.485 -2.846 -1.847 1.00 2.10 H ATOM 389 HG3 LYS A 23 -7.361 -4.430 -1.081 1.00 2.06 H ATOM 390 HD2 LYS A 23 -9.377 -3.282 0.378 1.00 3.14 H ATOM 391 HD3 LYS A 23 -9.658 -2.584 -1.218 1.00 3.09 H ATOM 392 HE2 LYS A 23 -10.889 -4.663 -1.093 1.00 3.21 H ATOM 393 HE3 LYS A 23 -9.520 -4.908 -2.178 1.00 3.08 H ATOM 394 HZ1 LYS A 23 -9.366 -5.537 0.708 1.00 4.05 H ATOM 395 HZ2 LYS A 23 -9.924 -6.670 -0.428 1.00 3.93 H ATOM 396 HZ3 LYS A 23 -8.344 -6.065 -0.543 1.00 4.06 H ATOM 397 N THR A 24 -7.181 -0.119 2.046 1.00 1.55 N ATOM 398 CA THR A 24 -8.019 0.679 2.986 1.00 1.68 C ATOM 399 C THR A 24 -7.968 2.155 2.586 1.00 1.69 C ATOM 400 O THR A 24 -8.699 2.975 3.106 1.00 1.81 O ATOM 401 CB THR A 24 -7.485 0.517 4.411 1.00 1.62 C ATOM 402 OG1 THR A 24 -6.408 1.420 4.619 1.00 1.81 O ATOM 403 CG2 THR A 24 -6.996 -0.918 4.615 1.00 1.82 C ATOM 404 H THR A 24 -6.273 -0.377 2.298 1.00 1.44 H ATOM 405 HA THR A 24 -9.040 0.330 2.942 1.00 1.82 H ATOM 406 HB THR A 24 -8.273 0.727 5.118 1.00 1.86 H ATOM 407 HG1 THR A 24 -6.020 1.621 3.764 1.00 1.93 H ATOM 408 1HG2 THR A 24 -7.351 -1.538 3.804 1.00 2.34 H ATOM 409 2HG2 THR A 24 -5.917 -0.931 4.632 1.00 2.07 H ATOM 410 3HG2 THR A 24 -7.376 -1.298 5.552 1.00 2.10 H ATOM 411 N HIS A 25 -7.111 2.500 1.664 1.00 1.58 N ATOM 412 CA HIS A 25 -7.015 3.922 1.229 1.00 1.62 C ATOM 413 C HIS A 25 -8.141 4.225 0.239 1.00 1.85 C ATOM 414 O HIS A 25 -8.514 5.363 0.036 1.00 2.01 O ATOM 415 CB HIS A 25 -5.665 4.157 0.549 1.00 1.48 C ATOM 416 CG HIS A 25 -4.675 4.689 1.550 1.00 1.30 C ATOM 417 ND1 HIS A 25 -4.949 5.786 2.353 1.00 1.33 N ATOM 418 CD2 HIS A 25 -3.402 4.293 1.878 1.00 1.11 C ATOM 419 CE1 HIS A 25 -3.862 6.011 3.116 1.00 1.19 C ATOM 420 NE2 HIS A 25 -2.890 5.131 2.866 1.00 1.04 N ATOM 421 H HIS A 25 -6.532 1.824 1.256 1.00 1.49 H ATOM 422 HA HIS A 25 -7.106 4.569 2.088 1.00 1.61 H ATOM 423 HB2 HIS A 25 -5.301 3.225 0.144 1.00 1.43 H ATOM 424 HB3 HIS A 25 -5.786 4.873 -0.251 1.00 1.59 H ATOM 425 HD1 HIS A 25 -5.781 6.302 2.364 1.00 1.46 H ATOM 426 HD2 HIS A 25 -2.882 3.450 1.442 1.00 1.05 H ATOM 427 HE1 HIS A 25 -3.785 6.809 3.841 1.00 1.21 H ATOM 428 N GLN A 26 -8.683 3.213 -0.381 1.00 1.88 N ATOM 429 CA GLN A 26 -9.784 3.440 -1.360 1.00 2.11 C ATOM 430 C GLN A 26 -11.003 2.611 -0.959 1.00 1.38 C ATOM 431 O GLN A 26 -11.412 1.708 -1.661 1.00 2.06 O ATOM 432 CB GLN A 26 -9.325 3.013 -2.749 1.00 3.28 C ATOM 433 CG GLN A 26 -9.297 4.229 -3.676 1.00 4.24 C ATOM 434 CD GLN A 26 -8.043 5.058 -3.395 1.00 5.23 C ATOM 435 OE1 GLN A 26 -7.306 4.772 -2.472 1.00 5.80 O ATOM 436 NE2 GLN A 26 -7.768 6.081 -4.156 1.00 5.78 N ATOM 437 H GLN A 26 -8.366 2.303 -0.203 1.00 1.77 H ATOM 438 HA GLN A 26 -10.047 4.487 -1.372 1.00 2.53 H ATOM 439 HB2 GLN A 26 -8.336 2.585 -2.681 1.00 3.67 H ATOM 440 HB3 GLN A 26 -10.011 2.278 -3.140 1.00 3.48 H ATOM 441 HG2 GLN A 26 -9.288 3.897 -4.704 1.00 4.35 H ATOM 442 HG3 GLN A 26 -10.174 4.834 -3.501 1.00 4.51 H ATOM 443 1HE2 GLN A 26 -8.363 6.312 -4.900 1.00 5.64 H ATOM 444 2HE2 GLN A 26 -6.967 6.619 -3.984 1.00 6.53 H ATOM 445 N ASN A 27 -11.582 2.910 0.164 1.00 1.29 N ATOM 446 CA ASN A 27 -12.776 2.143 0.619 1.00 2.11 C ATOM 447 C ASN A 27 -13.863 2.201 -0.457 1.00 2.31 C ATOM 448 O ASN A 27 -14.235 3.261 -0.918 1.00 2.39 O ATOM 449 CB ASN A 27 -13.307 2.754 1.917 1.00 3.10 C ATOM 450 CG ASN A 27 -14.118 1.705 2.680 1.00 4.04 C ATOM 451 OD1 ASN A 27 -14.636 0.775 2.094 1.00 4.56 O ATOM 452 ND2 ASN A 27 -14.250 1.816 3.974 1.00 4.72 N ATOM 453 H ASN A 27 -11.230 3.641 0.710 1.00 1.66 H ATOM 454 HA ASN A 27 -12.496 1.115 0.794 1.00 2.70 H ATOM 455 HB2 ASN A 27 -12.478 3.081 2.527 1.00 3.28 H ATOM 456 HB3 ASN A 27 -13.940 3.597 1.687 1.00 3.56 H ATOM 457 1HD2 ASN A 27 -13.832 2.566 4.446 1.00 4.68 H ATOM 458 2HD2 ASN A 27 -14.767 1.150 4.473 1.00 5.50 H ATOM 459 N LYS A 28 -14.371 1.064 -0.859 1.00 3.13 N ATOM 460 CA LYS A 28 -15.435 1.033 -1.907 1.00 3.87 C ATOM 461 C LYS A 28 -15.078 1.995 -3.044 1.00 4.35 C ATOM 462 O LYS A 28 -13.988 2.530 -3.095 1.00 4.69 O ATOM 463 CB LYS A 28 -16.782 1.433 -1.293 1.00 4.61 C ATOM 464 CG LYS A 28 -16.761 2.913 -0.906 1.00 5.29 C ATOM 465 CD LYS A 28 -18.195 3.427 -0.767 1.00 6.12 C ATOM 466 CE LYS A 28 -18.237 4.548 0.274 1.00 6.76 C ATOM 467 NZ LYS A 28 -19.638 5.033 0.429 1.00 7.40 N1+ ATOM 468 H LYS A 28 -14.050 0.224 -0.469 1.00 3.55 H ATOM 469 HA LYS A 28 -15.510 0.031 -2.304 1.00 4.08 H ATOM 470 HB2 LYS A 28 -17.569 1.263 -2.015 1.00 4.85 H ATOM 471 HB3 LYS A 28 -16.967 0.835 -0.413 1.00 4.91 H ATOM 472 HG2 LYS A 28 -16.243 3.030 0.036 1.00 5.49 H ATOM 473 HG3 LYS A 28 -16.250 3.478 -1.670 1.00 5.43 H ATOM 474 HD2 LYS A 28 -18.535 3.806 -1.720 1.00 6.24 H ATOM 475 HD3 LYS A 28 -18.839 2.620 -0.450 1.00 6.49 H ATOM 476 HE2 LYS A 28 -17.878 4.173 1.221 1.00 6.96 H ATOM 477 HE3 LYS A 28 -17.608 5.364 -0.052 1.00 6.90 H ATOM 478 HZ1 LYS A 28 -20.296 4.317 0.062 1.00 7.89 H ATOM 479 HZ2 LYS A 28 -19.837 5.200 1.436 1.00 7.53 H ATOM 480 HZ3 LYS A 28 -19.758 5.920 -0.101 1.00 7.48 H ATOM 481 N LYS A 29 -15.991 2.209 -3.957 1.00 4.87 N ATOM 482 CA LYS A 29 -15.721 3.130 -5.102 1.00 5.76 C ATOM 483 C LYS A 29 -14.275 2.966 -5.575 1.00 6.47 C ATOM 484 O LYS A 29 -13.743 3.913 -6.128 1.00 6.56 O ATOM 485 CB LYS A 29 -15.955 4.576 -4.661 1.00 6.23 C ATOM 486 CG LYS A 29 -14.824 5.020 -3.733 1.00 6.79 C ATOM 487 CD LYS A 29 -15.012 6.493 -3.371 1.00 7.46 C ATOM 488 CE LYS A 29 -16.220 6.639 -2.444 1.00 8.45 C ATOM 489 NZ LYS A 29 -16.695 8.051 -2.467 1.00 9.11 N1+ ATOM 490 OXT LYS A 29 -13.724 1.896 -5.373 1.00 7.19 O ATOM 491 H LYS A 29 -16.859 1.758 -3.891 1.00 4.93 H ATOM 492 HA LYS A 29 -16.391 2.892 -5.915 1.00 5.95 H ATOM 493 HB2 LYS A 29 -15.981 5.217 -5.531 1.00 6.23 H ATOM 494 HB3 LYS A 29 -16.896 4.644 -4.136 1.00 6.57 H ATOM 495 HG2 LYS A 29 -14.841 4.422 -2.833 1.00 6.87 H ATOM 496 HG3 LYS A 29 -13.876 4.892 -4.233 1.00 6.99 H ATOM 497 HD2 LYS A 29 -14.126 6.857 -2.871 1.00 7.51 H ATOM 498 HD3 LYS A 29 -15.180 7.066 -4.270 1.00 7.45 H ATOM 499 HE2 LYS A 29 -17.013 5.987 -2.779 1.00 8.61 H ATOM 500 HE3 LYS A 29 -15.935 6.372 -1.437 1.00 8.77 H ATOM 501 HZ1 LYS A 29 -15.886 8.692 -2.347 1.00 9.23 H ATOM 502 HZ2 LYS A 29 -17.161 8.245 -3.378 1.00 9.48 H ATOM 503 HZ3 LYS A 29 -17.372 8.203 -1.693 1.00 9.28 H TER 504 LYS A 29 END If you find results from this site helpful for your research, please cite one of our papers:
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