USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -172:sc= -0.244 (180deg=-0.309) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00235 USER MOD Single : A 15 LYS NZ :NH3+ -119:sc=-0.00253 (180deg=-0.0707) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.640 0.360 1.395 1.00 0.00 N ATOM 2 CA ARG A 1 12.534 1.728 1.860 1.00 0.00 C ATOM 3 C ARG A 1 11.428 2.439 1.104 1.00 0.00 C ATOM 4 O ARG A 1 11.224 3.642 1.251 1.00 0.00 O ATOM 5 CB ARG A 1 13.857 2.468 1.663 1.00 0.00 C ATOM 6 CG ARG A 1 15.017 1.923 2.470 1.00 0.00 C ATOM 7 CD ARG A 1 16.261 2.738 2.217 1.00 0.00 C ATOM 8 NE ARG A 1 17.395 2.293 3.025 1.00 0.00 N ATOM 9 CZ ARG A 1 18.422 3.072 3.372 1.00 0.00 C ATOM 10 NH1 ARG A 1 18.493 4.328 2.920 1.00 0.00 N ATOM 11 NH2 ARG A 1 19.379 2.591 4.154 1.00 0.00 N ATOM 0 H3 ARG A 1 13.302 -0.163 2.003 1.00 0.00 H new ATOM 0 HA ARG A 1 12.299 1.718 2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.121 2.435 0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.713 3.517 1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.771 1.943 3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.196 0.881 2.204 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.524 2.675 1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.055 3.786 2.432 1.00 0.00 H new ATOM 0 HE ARG A 1 17.402 1.324 3.344 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.762 4.692 2.309 1.00 0.00 H new ATOM 0 HH12 ARG A 1 19.278 4.922 3.186 1.00 0.00 H new ATOM 0 HH21 ARG A 1 19.329 1.629 4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.165 3.183 4.421 1.00 0.00 H new ATOM 25 N TRP A 2 10.715 1.690 0.305 1.00 0.00 N ATOM 26 CA TRP A 2 9.667 2.239 -0.505 1.00 0.00 C ATOM 27 C TRP A 2 8.327 1.782 -0.002 1.00 0.00 C ATOM 28 O TRP A 2 8.118 0.590 0.236 1.00 0.00 O ATOM 29 CB TRP A 2 9.858 1.823 -1.946 1.00 0.00 C ATOM 30 CG TRP A 2 8.942 2.538 -2.868 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.723 2.133 -3.239 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.164 3.795 -3.502 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.157 3.037 -4.098 1.00 0.00 N ATOM 34 CE2 TRP A 2 8.023 4.075 -4.271 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.219 4.709 -3.501 1.00 0.00 C ATOM 36 CZ2 TRP A 2 7.904 5.230 -5.031 1.00 0.00 C ATOM 37 CZ3 TRP A 2 10.099 5.856 -4.252 1.00 0.00 C ATOM 38 CH2 TRP A 2 8.951 6.106 -5.007 1.00 0.00 C ATOM 0 H TRP A 2 10.846 0.684 0.199 1.00 0.00 H new ATOM 0 HA TRP A 2 9.706 3.327 -0.445 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.889 2.014 -2.243 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.694 0.749 -2.036 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.251 1.220 -2.907 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.240 2.948 -4.536 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.111 4.520 -2.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.019 5.428 -5.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.906 6.574 -4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.890 7.015 -5.587 1.00 0.00 H new ATOM 49 N CYS A 3 7.432 2.708 0.169 1.00 0.00 N ATOM 50 CA CYS A 3 6.110 2.400 0.617 1.00 0.00 C ATOM 51 C CYS A 3 5.099 2.835 -0.418 1.00 0.00 C ATOM 52 O CYS A 3 5.224 3.906 -1.010 1.00 0.00 O ATOM 53 CB CYS A 3 5.827 3.059 1.962 1.00 0.00 C ATOM 54 SG CYS A 3 6.964 2.553 3.304 1.00 0.00 S ATOM 0 H CYS A 3 7.600 3.700 0.001 1.00 0.00 H new ATOM 0 HA CYS A 3 6.029 1.321 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.884 4.141 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.805 2.825 2.260 1.00 0.00 H new ATOM 59 N PHE A 4 4.138 2.001 -0.657 1.00 0.00 N ATOM 60 CA PHE A 4 3.096 2.275 -1.592 1.00 0.00 C ATOM 61 C PHE A 4 1.756 2.029 -0.931 1.00 0.00 C ATOM 62 O PHE A 4 1.652 1.226 0.018 1.00 0.00 O ATOM 63 CB PHE A 4 3.277 1.454 -2.893 1.00 0.00 C ATOM 64 CG PHE A 4 3.421 -0.038 -2.703 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.665 -0.603 -2.447 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.323 -0.873 -2.797 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.804 -1.966 -2.287 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.458 -2.236 -2.636 1.00 0.00 C ATOM 69 CZ PHE A 4 3.698 -2.783 -2.381 1.00 0.00 C ATOM 0 H PHE A 4 4.055 1.094 -0.199 1.00 0.00 H new ATOM 0 HA PHE A 4 3.141 3.322 -1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.421 1.640 -3.542 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.159 1.823 -3.416 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.534 0.034 -2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.349 -0.453 -2.999 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.777 -2.392 -2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.591 -2.876 -2.710 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.802 -3.851 -2.255 1.00 0.00 H new ATOM 79 N ARG A 5 0.761 2.710 -1.388 1.00 0.00 N ATOM 80 CA ARG A 5 -0.535 2.637 -0.792 1.00 0.00 C ATOM 81 C ARG A 5 -1.484 1.872 -1.686 1.00 0.00 C ATOM 82 O ARG A 5 -1.828 2.324 -2.787 1.00 0.00 O ATOM 83 CB ARG A 5 -1.057 4.041 -0.541 1.00 0.00 C ATOM 84 CG ARG A 5 -2.429 4.092 0.088 1.00 0.00 C ATOM 85 CD ARG A 5 -2.896 5.520 0.219 1.00 0.00 C ATOM 86 NE ARG A 5 -2.057 6.299 1.130 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.791 7.599 1.002 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.245 8.279 -0.053 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.079 8.218 1.936 1.00 0.00 N ATOM 0 H ARG A 5 0.821 3.337 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.463 2.108 0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.354 4.567 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.084 4.580 -1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.135 3.526 -0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.403 3.620 1.070 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.896 5.991 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.925 5.532 0.578 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.644 5.810 1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.798 7.804 -0.766 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.039 9.274 -0.146 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.739 7.699 2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.872 9.213 1.844 1.00 0.00 H new ATOM 103 N VAL A 6 -1.901 0.737 -1.233 1.00 0.00 N ATOM 104 CA VAL A 6 -2.821 -0.063 -1.977 1.00 0.00 C ATOM 105 C VAL A 6 -4.222 0.319 -1.567 1.00 0.00 C ATOM 106 O VAL A 6 -4.591 0.189 -0.399 1.00 0.00 O ATOM 107 CB VAL A 6 -2.604 -1.578 -1.743 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.575 -2.397 -2.582 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.169 -1.976 -2.056 1.00 0.00 C ATOM 0 H VAL A 6 -1.616 0.337 -0.339 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.659 0.123 -3.039 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.795 -1.786 -0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.405 -3.459 -2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.598 -2.142 -2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.418 -2.178 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.042 -3.045 -1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.947 -1.748 -3.098 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.488 -1.421 -1.410 1.00 0.00 H new ATOM 119 N CYS A 7 -4.961 0.852 -2.488 1.00 0.00 N ATOM 120 CA CYS A 7 -6.322 1.219 -2.241 1.00 0.00 C ATOM 121 C CYS A 7 -7.224 0.370 -3.078 1.00 0.00 C ATOM 122 O CYS A 7 -7.087 0.323 -4.308 1.00 0.00 O ATOM 123 CB CYS A 7 -6.567 2.694 -2.561 1.00 0.00 C ATOM 124 SG CYS A 7 -5.597 3.870 -1.569 1.00 0.00 S ATOM 0 H CYS A 7 -4.638 1.046 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.533 1.061 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.346 2.863 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.626 2.910 -2.419 1.00 0.00 H new ATOM 129 N TYR A 8 -8.106 -0.329 -2.445 1.00 0.00 N ATOM 130 CA TYR A 8 -9.054 -1.108 -3.154 1.00 0.00 C ATOM 131 C TYR A 8 -10.443 -0.716 -2.691 1.00 0.00 C ATOM 132 O TYR A 8 -10.778 -0.839 -1.510 1.00 0.00 O ATOM 133 CB TYR A 8 -8.775 -2.629 -3.019 1.00 0.00 C ATOM 134 CG TYR A 8 -9.040 -3.244 -1.662 1.00 0.00 C ATOM 135 CD1 TYR A 8 -10.216 -3.934 -1.426 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.128 -3.139 -0.635 1.00 0.00 C ATOM 137 CE1 TYR A 8 -10.475 -4.501 -0.206 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.380 -3.706 0.598 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.557 -4.384 0.805 1.00 0.00 C ATOM 140 OH TYR A 8 -9.812 -4.957 2.019 1.00 0.00 O ATOM 0 H TYR A 8 -8.187 -0.374 -1.429 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.973 -0.903 -4.221 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.382 -3.154 -3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.732 -2.809 -3.278 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.944 -4.027 -2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.203 -2.606 -0.797 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.398 -5.037 -0.042 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.657 -3.617 1.395 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.063 -4.784 2.626 1.00 0.00 H new ATOM 150 N ARG A 9 -11.194 -0.118 -3.599 1.00 0.00 N ATOM 151 CA ARG A 9 -12.580 0.312 -3.366 1.00 0.00 C ATOM 152 C ARG A 9 -12.656 1.351 -2.229 1.00 0.00 C ATOM 153 O ARG A 9 -13.691 1.514 -1.574 1.00 0.00 O ATOM 154 CB ARG A 9 -13.483 -0.899 -3.072 1.00 0.00 C ATOM 155 CG ARG A 9 -13.381 -2.006 -4.114 1.00 0.00 C ATOM 156 CD ARG A 9 -14.382 -3.106 -3.848 1.00 0.00 C ATOM 157 NE ARG A 9 -14.188 -4.263 -4.735 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.162 -5.066 -5.196 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.442 -4.736 -5.039 1.00 0.00 N ATOM 160 NH2 ARG A 9 -14.842 -6.175 -5.847 1.00 0.00 N ATOM 0 H ARG A 9 -10.860 0.091 -4.540 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.943 0.791 -4.275 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.223 -1.307 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.518 -0.563 -3.012 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.550 -1.590 -5.107 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.373 -2.420 -4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.297 -3.428 -2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.391 -2.716 -3.979 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.233 -4.474 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.690 -3.867 -4.565 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.174 -5.352 -5.392 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.862 -6.414 -5.995 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.576 -6.789 -6.200 1.00 0.00 H new ATOM 174 N GLY A 10 -11.571 2.069 -2.031 1.00 0.00 N ATOM 175 CA GLY A 10 -11.512 3.076 -0.997 1.00 0.00 C ATOM 176 C GLY A 10 -10.727 2.616 0.210 1.00 0.00 C ATOM 177 O GLY A 10 -10.330 3.423 1.049 1.00 0.00 O ATOM 0 H GLY A 10 -10.715 1.972 -2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.057 3.981 -1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.525 3.338 -0.690 1.00 0.00 H new ATOM 181 N ILE A 11 -10.496 1.326 0.306 1.00 0.00 N ATOM 182 CA ILE A 11 -9.762 0.790 1.421 1.00 0.00 C ATOM 183 C ILE A 11 -8.280 0.834 1.118 1.00 0.00 C ATOM 184 O ILE A 11 -7.763 0.056 0.314 1.00 0.00 O ATOM 185 CB ILE A 11 -10.214 -0.646 1.805 1.00 0.00 C ATOM 186 CG1 ILE A 11 -11.720 -0.661 2.135 1.00 0.00 C ATOM 187 CG2 ILE A 11 -9.408 -1.168 2.996 1.00 0.00 C ATOM 188 CD1 ILE A 11 -12.115 0.268 3.273 1.00 0.00 C ATOM 0 H ILE A 11 -10.807 0.633 -0.375 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.974 1.413 2.290 1.00 0.00 H new ATOM 0 HB ILE A 11 -10.032 -1.301 0.953 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -12.280 -0.383 1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -12.015 -1.678 2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.741 -2.175 3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.349 -1.190 2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.558 -0.511 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -13.189 0.199 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.585 -0.022 4.180 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.854 1.294 3.013 1.00 0.00 H new ATOM 200 N CYS A 12 -7.640 1.786 1.717 1.00 0.00 N ATOM 201 CA CYS A 12 -6.236 2.033 1.539 1.00 0.00 C ATOM 202 C CYS A 12 -5.428 1.508 2.710 1.00 0.00 C ATOM 203 O CYS A 12 -5.825 1.679 3.882 1.00 0.00 O ATOM 204 CB CYS A 12 -6.012 3.528 1.412 1.00 0.00 C ATOM 205 SG CYS A 12 -6.827 4.303 -0.020 1.00 0.00 S ATOM 0 H CYS A 12 -8.088 2.435 2.364 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.907 1.515 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.368 4.013 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.940 3.717 1.348 1.00 0.00 H new ATOM 210 N TYR A 13 -4.337 0.851 2.399 1.00 0.00 N ATOM 211 CA TYR A 13 -3.382 0.379 3.377 1.00 0.00 C ATOM 212 C TYR A 13 -1.970 0.552 2.819 1.00 0.00 C ATOM 213 O TYR A 13 -1.776 0.518 1.594 1.00 0.00 O ATOM 214 CB TYR A 13 -3.670 -1.083 3.792 1.00 0.00 C ATOM 215 CG TYR A 13 -3.692 -2.104 2.663 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.570 -2.860 2.363 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.845 -2.326 1.915 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.594 -3.806 1.359 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.869 -3.267 0.910 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.747 -4.005 0.640 1.00 0.00 C ATOM 221 OH TYR A 13 -3.780 -4.944 -0.358 1.00 0.00 O ATOM 0 H TYR A 13 -4.081 0.624 1.438 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.473 0.973 4.286 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.917 -1.389 4.518 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.633 -1.112 4.301 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.661 -2.706 2.925 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.735 -1.751 2.126 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.710 -4.387 1.140 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.770 -3.423 0.336 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.671 -4.957 -0.765 1.00 0.00 H new ATOM 231 N ARG A 14 -1.005 0.757 3.682 1.00 0.00 N ATOM 232 CA ARG A 14 0.354 1.030 3.256 1.00 0.00 C ATOM 233 C ARG A 14 1.222 -0.217 3.326 1.00 0.00 C ATOM 234 O ARG A 14 1.350 -0.851 4.384 1.00 0.00 O ATOM 235 CB ARG A 14 0.975 2.134 4.124 1.00 0.00 C ATOM 236 CG ARG A 14 2.361 2.583 3.666 1.00 0.00 C ATOM 237 CD ARG A 14 2.973 3.616 4.610 1.00 0.00 C ATOM 238 NE ARG A 14 2.152 4.833 4.736 1.00 0.00 N ATOM 239 CZ ARG A 14 2.617 6.057 5.055 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.923 6.256 5.266 1.00 0.00 N ATOM 241 NH2 ARG A 14 1.772 7.073 5.177 1.00 0.00 N ATOM 0 H ARG A 14 -1.134 0.740 4.694 1.00 0.00 H new ATOM 0 HA ARG A 14 0.310 1.361 2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.308 2.996 4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.042 1.778 5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.019 1.717 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.292 3.005 2.664 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.104 3.168 5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.965 3.888 4.249 1.00 0.00 H new ATOM 0 HE ARG A 14 1.150 4.742 4.568 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.577 5.477 5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.265 7.186 5.507 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.773 6.926 5.029 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.121 8.001 5.418 1.00 0.00 H new ATOM 255 N LYS A 15 1.792 -0.574 2.213 1.00 0.00 N ATOM 256 CA LYS A 15 2.740 -1.655 2.144 1.00 0.00 C ATOM 257 C LYS A 15 4.109 -1.088 1.873 1.00 0.00 C ATOM 258 O LYS A 15 4.264 -0.190 1.045 1.00 0.00 O ATOM 259 CB LYS A 15 2.359 -2.687 1.075 1.00 0.00 C ATOM 260 CG LYS A 15 1.154 -3.548 1.418 1.00 0.00 C ATOM 261 CD LYS A 15 1.416 -4.398 2.657 1.00 0.00 C ATOM 262 CE LYS A 15 0.249 -5.324 2.975 1.00 0.00 C ATOM 263 NZ LYS A 15 0.035 -6.365 1.938 1.00 0.00 N ATOM 0 H LYS A 15 1.613 -0.121 1.317 1.00 0.00 H new ATOM 0 HA LYS A 15 2.738 -2.179 3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.159 -2.163 0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.215 -3.339 0.899 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.286 -2.911 1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.914 -4.195 0.574 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.318 -4.991 2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.604 -3.746 3.510 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.427 -5.807 3.936 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.660 -4.731 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.913 -6.254 1.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.751 -6.263 1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.117 -7.307 2.370 1.00 0.00 H new ATOM 277 N CYS A 16 5.075 -1.559 2.589 1.00 0.00 N ATOM 278 CA CYS A 16 6.423 -1.102 2.436 1.00 0.00 C ATOM 279 C CYS A 16 7.324 -2.243 2.039 1.00 0.00 C ATOM 280 O CYS A 16 7.215 -3.351 2.570 1.00 0.00 O ATOM 281 CB CYS A 16 6.924 -0.453 3.732 1.00 0.00 C ATOM 282 SG CYS A 16 5.993 1.038 4.244 1.00 0.00 S ATOM 0 H CYS A 16 4.954 -2.277 3.303 1.00 0.00 H new ATOM 0 HA CYS A 16 6.443 -0.352 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.876 -1.189 4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.973 -0.186 3.607 1.00 0.00 H new ATOM 287 N ARG A 17 8.162 -1.999 1.075 1.00 0.00 N ATOM 288 CA ARG A 17 9.125 -2.957 0.659 1.00 0.00 C ATOM 289 C ARG A 17 10.467 -2.269 0.600 1.00 0.00 C ATOM 290 O ARG A 17 10.684 -1.373 -0.238 1.00 0.00 O ATOM 291 CB ARG A 17 8.750 -3.576 -0.685 1.00 0.00 C ATOM 292 CG ARG A 17 9.704 -4.667 -1.122 1.00 0.00 C ATOM 293 CD ARG A 17 9.241 -5.339 -2.390 1.00 0.00 C ATOM 294 NE ARG A 17 10.155 -6.410 -2.790 1.00 0.00 N ATOM 295 CZ ARG A 17 9.780 -7.607 -3.256 1.00 0.00 C ATOM 296 NH1 ARG A 17 8.491 -7.949 -3.267 1.00 0.00 N ATOM 297 NH2 ARG A 17 10.697 -8.479 -3.662 1.00 0.00 N ATOM 0 H ARG A 17 8.191 -1.121 0.556 1.00 0.00 H new ATOM 0 HA ARG A 17 9.164 -3.781 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.742 -3.987 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.728 -2.795 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.696 -4.242 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.795 -5.409 -0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.241 -5.748 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.170 -4.602 -3.190 1.00 0.00 H new ATOM 0 HE ARG A 17 11.156 -6.230 -2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.787 -7.297 -2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.209 -8.862 -3.623 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.687 -8.236 -3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.411 -9.391 -4.017 1.00 0.00 H new ATOM 311 N GLY A 18 11.325 -2.618 1.518 1.00 0.00 N ATOM 312 CA GLY A 18 12.622 -2.016 1.587 1.00 0.00 C ATOM 313 C GLY A 18 12.533 -0.654 2.210 1.00 0.00 C ATOM 314 O GLY A 18 12.336 -0.526 3.417 1.00 0.00 O ATOM 0 H GLY A 18 11.145 -3.323 2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.292 -2.647 2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.048 -1.938 0.587 1.00 0.00 H new TER 318 GLY A 18