USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.385 -3.204 -0.498 1.00 0.00 N ATOM 2 CA LYS A 1 -15.245 -2.286 -0.756 1.00 0.00 C ATOM 3 C LYS A 1 -14.032 -3.049 -1.280 1.00 0.00 C ATOM 4 O LYS A 1 -14.131 -4.224 -1.632 1.00 0.00 O ATOM 5 CB LYS A 1 -14.897 -1.566 0.551 1.00 0.00 C ATOM 6 CG LYS A 1 -15.241 -0.085 0.537 1.00 0.00 C ATOM 7 CD LYS A 1 -16.640 0.168 1.076 1.00 0.00 C ATOM 8 CE LYS A 1 -17.670 0.198 -0.042 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.941 -0.467 0.357 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.196 -2.659 -0.143 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.651 -3.684 -1.381 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.107 -3.912 0.211 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.530 -1.562 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.427 -2.046 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.831 -1.682 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.514 0.464 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.168 0.297 -0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.902 -0.611 1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.658 1.116 1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.873 1.232 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.263 -0.296 -0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.617 -0.425 -0.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.752 -1.461 0.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.343 0.020 1.183 1.00 0.00 H new ATOM 25 N TRP A 2 -12.890 -2.372 -1.330 1.00 0.00 N ATOM 26 CA TRP A 2 -11.656 -2.985 -1.814 1.00 0.00 C ATOM 27 C TRP A 2 -10.487 -2.013 -1.701 1.00 0.00 C ATOM 28 O TRP A 2 -10.604 -0.841 -2.059 1.00 0.00 O ATOM 29 CB TRP A 2 -11.820 -3.433 -3.269 1.00 0.00 C ATOM 30 CG TRP A 2 -12.463 -2.398 -4.140 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.780 -2.330 -4.496 1.00 0.00 C ATOM 32 CD2 TRP A 2 -11.820 -1.283 -4.768 1.00 0.00 C ATOM 33 NE1 TRP A 2 -13.994 -1.239 -5.306 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.806 -0.581 -5.488 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.505 -0.809 -4.792 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -12.518 0.568 -6.221 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -10.220 0.333 -5.520 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.224 1.009 -6.225 1.00 0.00 C ATOM 0 H TRP A 2 -12.792 -1.399 -1.042 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.445 -3.856 -1.194 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.841 -3.683 -3.677 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.419 -4.343 -3.296 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.542 -3.030 -4.187 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.891 -0.964 -5.706 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.725 -1.325 -4.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.289 1.092 -6.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.208 0.709 -5.545 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.970 1.898 -6.784 1.00 0.00 H new ATOM 49 N CYS A 3 -9.356 -2.506 -1.202 1.00 0.00 N ATOM 50 CA CYS A 3 -8.168 -1.674 -1.047 1.00 0.00 C ATOM 51 C CYS A 3 -6.980 -2.497 -0.547 1.00 0.00 C ATOM 52 O CYS A 3 -6.244 -3.082 -1.342 1.00 0.00 O ATOM 53 CB CYS A 3 -8.461 -0.502 -0.104 1.00 0.00 C ATOM 54 SG CYS A 3 -7.042 0.608 0.163 1.00 0.00 S ATOM 0 H CYS A 3 -9.238 -3.473 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.901 -1.272 -2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.291 0.077 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.787 -0.896 0.859 1.00 0.00 H new ATOM 59 N PHE A 4 -6.798 -2.541 0.768 1.00 0.00 N ATOM 60 CA PHE A 4 -5.698 -3.293 1.369 1.00 0.00 C ATOM 61 C PHE A 4 -4.353 -2.635 1.069 1.00 0.00 C ATOM 62 O PHE A 4 -3.939 -2.553 -0.087 1.00 0.00 O ATOM 63 CB PHE A 4 -5.685 -4.740 0.862 1.00 0.00 C ATOM 64 CG PHE A 4 -7.050 -5.299 0.570 1.00 0.00 C ATOM 65 CD1 PHE A 4 -7.911 -5.638 1.601 1.00 0.00 C ATOM 66 CD2 PHE A 4 -7.470 -5.487 -0.737 1.00 0.00 C ATOM 67 CE1 PHE A 4 -9.167 -6.154 1.334 1.00 0.00 C ATOM 68 CE2 PHE A 4 -8.723 -6.003 -1.010 1.00 0.00 C ATOM 69 CZ PHE A 4 -9.571 -6.335 0.027 1.00 0.00 C ATOM 0 H PHE A 4 -7.398 -2.064 1.441 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.855 -3.295 2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.081 -4.791 -0.044 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.197 -5.370 1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -7.598 -5.498 2.625 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.811 -5.227 -1.552 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -9.829 -6.414 2.146 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.038 -6.146 -2.033 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.551 -6.737 -0.184 1.00 0.00 H new ATOM 79 N ARG A 5 -3.672 -2.182 2.120 1.00 0.00 N ATOM 80 CA ARG A 5 -2.365 -1.544 1.975 1.00 0.00 C ATOM 81 C ARG A 5 -2.435 -0.342 1.038 1.00 0.00 C ATOM 82 O ARG A 5 -2.684 -0.487 -0.156 1.00 0.00 O ATOM 83 CB ARG A 5 -1.346 -2.559 1.460 1.00 0.00 C ATOM 84 CG ARG A 5 -1.523 -3.946 2.058 1.00 0.00 C ATOM 85 CD ARG A 5 -0.920 -5.023 1.175 1.00 0.00 C ATOM 86 NE ARG A 5 -1.279 -4.848 -0.232 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.573 -5.345 -1.245 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.523 -6.057 -1.016 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.967 -5.131 -2.494 1.00 0.00 N ATOM 0 H ARG A 5 -4.004 -2.245 3.082 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.051 -1.184 2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.427 -2.626 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.341 -2.200 1.683 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.056 -3.980 3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.585 -4.147 2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.165 -5.008 1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.258 -6.002 1.516 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.120 -4.314 -0.450 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.830 -6.227 -0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.059 -6.434 -1.798 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.810 -4.586 -2.677 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.427 -5.511 -3.271 1.00 0.00 H new ATOM 103 N VAL A 6 -2.214 0.847 1.592 1.00 0.00 N ATOM 104 CA VAL A 6 -2.257 2.076 0.805 1.00 0.00 C ATOM 105 C VAL A 6 -1.756 3.275 1.613 1.00 0.00 C ATOM 106 O VAL A 6 -1.368 3.135 2.774 1.00 0.00 O ATOM 107 CB VAL A 6 -3.691 2.351 0.294 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.527 3.067 1.348 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.659 3.148 -1.004 1.00 0.00 C ATOM 0 H VAL A 6 -2.004 0.986 2.580 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.595 1.937 -0.050 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.162 1.389 0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.529 3.246 0.958 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.591 2.449 2.243 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.060 4.020 1.598 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.678 3.330 -1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.158 4.101 -0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.118 2.584 -1.764 1.00 0.00 H new ATOM 119 N CYS A 7 -1.762 4.451 0.990 1.00 0.00 N ATOM 120 CA CYS A 7 -1.308 5.675 1.643 1.00 0.00 C ATOM 121 C CYS A 7 -2.356 6.204 2.616 1.00 0.00 C ATOM 122 O CYS A 7 -3.495 5.738 2.635 1.00 0.00 O ATOM 123 CB CYS A 7 -0.984 6.745 0.597 1.00 0.00 C ATOM 124 SG CYS A 7 -0.120 6.112 -0.879 1.00 0.00 S ATOM 0 H CYS A 7 -2.078 4.582 0.029 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.406 5.437 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.912 7.223 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.369 7.516 1.061 1.00 0.00 H new ATOM 129 N TYR A 8 -1.959 7.184 3.422 1.00 0.00 N ATOM 130 CA TYR A 8 -2.858 7.784 4.400 1.00 0.00 C ATOM 131 C TYR A 8 -2.375 9.173 4.806 1.00 0.00 C ATOM 132 O TYR A 8 -1.276 9.329 5.338 1.00 0.00 O ATOM 133 CB TYR A 8 -2.968 6.890 5.638 1.00 0.00 C ATOM 134 CG TYR A 8 -4.105 5.895 5.566 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.389 6.301 5.227 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.894 4.549 5.840 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.430 5.395 5.161 1.00 0.00 C ATOM 138 CE2 TYR A 8 -4.930 3.637 5.776 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.196 4.065 5.437 1.00 0.00 C ATOM 140 OH TYR A 8 -7.231 3.160 5.371 1.00 0.00 O ATOM 0 H TYR A 8 -1.019 7.580 3.416 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.841 7.881 3.939 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.031 6.349 5.770 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.101 7.518 6.519 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.577 7.342 5.011 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.904 4.210 6.107 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.422 5.727 4.894 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.749 2.594 5.990 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.898 2.265 5.593 1.00 0.00 H new ATOM 150 N ARG A 9 -3.209 10.178 4.552 1.00 0.00 N ATOM 151 CA ARG A 9 -2.879 11.559 4.892 1.00 0.00 C ATOM 152 C ARG A 9 -1.699 12.064 4.067 1.00 0.00 C ATOM 153 O ARG A 9 -1.865 12.896 3.173 1.00 0.00 O ATOM 154 CB ARG A 9 -2.566 11.682 6.387 1.00 0.00 C ATOM 155 CG ARG A 9 -2.804 13.074 6.947 1.00 0.00 C ATOM 156 CD ARG A 9 -1.957 14.116 6.233 1.00 0.00 C ATOM 157 NE ARG A 9 -1.613 15.236 7.106 1.00 0.00 N ATOM 158 CZ ARG A 9 -0.733 16.183 6.787 1.00 0.00 C ATOM 159 NH1 ARG A 9 -0.105 16.147 5.619 1.00 0.00 N ATOM 160 NH2 ARG A 9 -0.480 17.167 7.640 1.00 0.00 N ATOM 0 H ARG A 9 -4.121 10.061 4.111 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.747 12.176 4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.179 10.969 6.938 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.525 11.405 6.556 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.859 13.331 6.848 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.572 13.083 8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.043 13.650 5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.498 14.488 5.363 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.074 15.296 8.014 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.295 15.392 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.568 16.875 5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.959 17.198 8.540 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.194 17.893 7.396 1.00 0.00 H new ATOM 174 N GLY A 10 -0.506 11.561 4.373 1.00 0.00 N ATOM 175 CA GLY A 10 0.682 11.980 3.651 1.00 0.00 C ATOM 176 C GLY A 10 1.638 10.835 3.372 1.00 0.00 C ATOM 177 O GLY A 10 2.307 10.818 2.339 1.00 0.00 O ATOM 0 H GLY A 10 -0.341 10.872 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.385 12.437 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.200 12.747 4.227 1.00 0.00 H new ATOM 181 N ILE A 11 1.704 9.876 4.291 1.00 0.00 N ATOM 182 CA ILE A 11 2.588 8.729 4.132 1.00 0.00 C ATOM 183 C ILE A 11 1.955 7.679 3.224 1.00 0.00 C ATOM 184 O ILE A 11 0.751 7.428 3.295 1.00 0.00 O ATOM 185 CB ILE A 11 2.932 8.097 5.499 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.140 7.161 5.371 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.729 7.359 6.074 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.839 5.864 4.649 1.00 0.00 C ATOM 0 H ILE A 11 1.156 9.872 5.152 1.00 0.00 H new ATOM 0 HA ILE A 11 3.509 9.086 3.672 1.00 0.00 H new ATOM 0 HB ILE A 11 3.194 8.898 6.190 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.937 7.683 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.516 6.931 6.368 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.996 6.923 7.037 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.904 8.058 6.209 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.426 6.568 5.388 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.743 5.257 4.599 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.065 5.318 5.189 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.492 6.082 3.639 1.00 0.00 H new ATOM 200 N CYS A 12 2.768 7.068 2.369 1.00 0.00 N ATOM 201 CA CYS A 12 2.280 6.049 1.451 1.00 0.00 C ATOM 202 C CYS A 12 2.727 4.659 1.887 1.00 0.00 C ATOM 203 O CYS A 12 3.921 4.367 1.942 1.00 0.00 O ATOM 204 CB CYS A 12 2.765 6.339 0.030 1.00 0.00 C ATOM 205 SG CYS A 12 1.559 7.249 -0.989 1.00 0.00 S ATOM 0 H CYS A 12 3.767 7.261 2.294 1.00 0.00 H new ATOM 0 HA CYS A 12 1.190 6.075 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.689 6.914 0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.004 5.396 -0.462 1.00 0.00 H new ATOM 210 N TYR A 13 1.757 3.804 2.194 1.00 0.00 N ATOM 211 CA TYR A 13 2.041 2.443 2.624 1.00 0.00 C ATOM 212 C TYR A 13 1.517 1.435 1.607 1.00 0.00 C ATOM 213 O TYR A 13 0.358 1.019 1.671 1.00 0.00 O ATOM 214 CB TYR A 13 1.410 2.174 3.992 1.00 0.00 C ATOM 215 CG TYR A 13 2.194 2.751 5.149 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.425 2.219 5.515 1.00 0.00 C ATOM 217 CD2 TYR A 13 1.701 3.825 5.878 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.142 2.743 6.574 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.413 4.354 6.939 1.00 0.00 C ATOM 220 CZ TYR A 13 3.632 3.809 7.282 1.00 0.00 C ATOM 221 OH TYR A 13 4.343 4.333 8.338 1.00 0.00 O ATOM 0 H TYR A 13 0.764 4.033 2.152 1.00 0.00 H new ATOM 0 HA TYR A 13 3.122 2.331 2.702 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.402 2.589 4.005 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.313 1.097 4.132 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.828 1.383 4.963 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.746 4.254 5.612 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.097 2.319 6.845 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.016 5.190 7.496 1.00 0.00 H new ATOM 0 HH TYR A 13 3.845 5.081 8.729 1.00 0.00 H new ATOM 231 N ARG A 14 2.379 1.044 0.670 1.00 0.00 N ATOM 232 CA ARG A 14 2.015 0.082 -0.367 1.00 0.00 C ATOM 233 C ARG A 14 1.122 0.729 -1.433 1.00 0.00 C ATOM 234 O ARG A 14 1.332 1.884 -1.800 1.00 0.00 O ATOM 235 CB ARG A 14 1.336 -1.139 0.263 1.00 0.00 C ATOM 236 CG ARG A 14 2.060 -1.660 1.496 1.00 0.00 C ATOM 237 CD ARG A 14 2.584 -3.073 1.286 1.00 0.00 C ATOM 238 NE ARG A 14 3.372 -3.539 2.423 1.00 0.00 N ATOM 239 CZ ARG A 14 2.844 -4.020 3.547 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.526 -4.102 3.685 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.633 -4.420 4.534 1.00 0.00 N ATOM 0 H ARG A 14 3.340 1.381 0.608 1.00 0.00 H new ATOM 0 HA ARG A 14 2.925 -0.251 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.313 -0.878 0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.276 -1.936 -0.478 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.890 -0.996 1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.382 -1.646 2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.745 -3.750 1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.196 -3.102 0.384 1.00 0.00 H new ATOM 0 HE ARG A 14 4.389 -3.493 2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.914 -3.796 2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.126 -4.471 4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.646 -4.360 4.433 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.227 -4.788 5.394 1.00 0.00 H new ATOM 255 N ARG A 15 0.140 -0.017 -1.946 1.00 0.00 N ATOM 256 CA ARG A 15 -0.750 0.502 -2.979 1.00 0.00 C ATOM 257 C ARG A 15 -2.117 -0.179 -2.931 1.00 0.00 C ATOM 258 O ARG A 15 -2.243 -1.307 -2.453 1.00 0.00 O ATOM 259 CB ARG A 15 -0.117 0.293 -4.356 1.00 0.00 C ATOM 260 CG ARG A 15 -0.943 0.855 -5.500 1.00 0.00 C ATOM 261 CD ARG A 15 -1.004 2.369 -5.438 1.00 0.00 C ATOM 262 NE ARG A 15 -1.105 2.969 -6.768 1.00 0.00 N ATOM 263 CZ ARG A 15 -2.155 2.814 -7.574 1.00 0.00 C ATOM 264 NH1 ARG A 15 -3.196 2.086 -7.190 1.00 0.00 N ATOM 265 NH2 ARG A 15 -2.163 3.391 -8.769 1.00 0.00 N ATOM 0 H ARG A 15 -0.056 -0.977 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.897 1.567 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.868 0.759 -4.368 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.034 -0.774 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.511 0.544 -6.451 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.952 0.445 -5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.861 2.673 -4.837 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.113 2.747 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.326 3.539 -7.098 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.196 1.641 -6.272 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.996 1.972 -7.812 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.366 3.952 -9.070 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.966 3.273 -9.387 1.00 0.00 H new ATOM 279 N CYS A 16 -3.137 0.511 -3.442 1.00 0.00 N ATOM 280 CA CYS A 16 -4.492 -0.030 -3.469 1.00 0.00 C ATOM 281 C CYS A 16 -5.385 0.774 -4.408 1.00 0.00 C ATOM 282 O CYS A 16 -6.159 0.214 -5.182 1.00 0.00 O ATOM 283 CB CYS A 16 -5.076 -0.074 -2.046 1.00 0.00 C ATOM 284 SG CYS A 16 -6.447 1.089 -1.716 1.00 0.00 S ATOM 0 H CYS A 16 -3.049 1.445 -3.842 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.449 -1.049 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.427 -1.087 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.273 0.129 -1.337 1.00 0.00 H new ATOM 289 N ARG A 17 -5.270 2.090 -4.324 1.00 0.00 N ATOM 290 CA ARG A 17 -6.064 2.987 -5.157 1.00 0.00 C ATOM 291 C ARG A 17 -5.164 3.796 -6.090 1.00 0.00 C ATOM 292 O ARG A 17 -5.508 3.917 -7.286 1.00 0.00 O ATOM 293 CB ARG A 17 -6.920 3.902 -4.266 1.00 0.00 C ATOM 294 CG ARG A 17 -6.800 5.395 -4.559 1.00 0.00 C ATOM 295 CD ARG A 17 -7.185 6.226 -3.348 1.00 0.00 C ATOM 296 NE ARG A 17 -6.044 6.464 -2.468 1.00 0.00 N ATOM 297 CZ ARG A 17 -6.105 7.183 -1.350 1.00 0.00 C ATOM 298 NH1 ARG A 17 -7.249 7.738 -0.970 1.00 0.00 N ATOM 299 NH2 ARG A 17 -5.019 7.346 -0.607 1.00 0.00 N ATOM 300 OXT ARG A 17 -4.126 4.304 -5.618 1.00 0.00 O ATOM 0 H ARG A 17 -4.632 2.565 -3.685 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.732 2.396 -5.783 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.965 3.611 -4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.645 3.729 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.777 5.629 -4.853 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.442 5.656 -5.401 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.595 7.181 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.972 5.716 -2.793 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.146 6.054 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.088 7.615 -1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.289 8.288 -0.112 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.137 6.920 -0.892 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.065 7.897 0.250 1.00 0.00 H new TER 314 ARG A 17