USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (2 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 ARG N :NH3+ -174:sc= -0.0141 (180deg=-0.061) USER MOD Single : A 8 TYR OH : rot 180:sc= 0.623 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.671 -0.802 -4.079 1.00 0.00 N ATOM 2 CA ARG A 1 13.223 0.260 -3.234 1.00 0.00 C ATOM 3 C ARG A 1 12.148 1.279 -2.839 1.00 0.00 C ATOM 4 O ARG A 1 12.295 1.983 -1.844 1.00 0.00 O ATOM 5 CB ARG A 1 14.390 0.966 -3.953 1.00 0.00 C ATOM 6 CG ARG A 1 15.084 2.070 -3.155 1.00 0.00 C ATOM 7 CD ARG A 1 15.697 1.558 -1.868 1.00 0.00 C ATOM 8 NE ARG A 1 16.693 0.522 -2.118 1.00 0.00 N ATOM 9 CZ ARG A 1 17.572 0.068 -1.229 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.610 0.565 0.001 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.403 -0.899 -1.581 1.00 0.00 N ATOM 0 H1 ARG A 1 13.398 -1.527 -4.244 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.853 -1.234 -3.604 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.370 -0.400 -4.990 1.00 0.00 H new ATOM 0 HA ARG A 1 13.597 -0.203 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 1 15.133 0.216 -4.225 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.015 1.395 -4.882 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.862 2.523 -3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.363 2.854 -2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.160 2.386 -1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.912 1.160 -1.224 1.00 0.00 H new ATOM 0 HE ARG A 1 16.717 0.112 -3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.961 1.303 0.273 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.289 0.209 0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.364 -1.287 -2.524 1.00 0.00 H new ATOM 0 HH22 ARG A 1 19.082 -1.257 -0.910 1.00 0.00 H new ATOM 27 N TRP A 2 11.064 1.361 -3.581 1.00 0.00 N ATOM 28 CA TRP A 2 10.048 2.350 -3.260 1.00 0.00 C ATOM 29 C TRP A 2 8.907 1.715 -2.496 1.00 0.00 C ATOM 30 O TRP A 2 8.821 0.500 -2.401 1.00 0.00 O ATOM 31 CB TRP A 2 9.516 3.052 -4.528 1.00 0.00 C ATOM 32 CG TRP A 2 8.816 2.158 -5.514 1.00 0.00 C ATOM 33 CD1 TRP A 2 7.578 1.598 -5.382 1.00 0.00 C ATOM 34 CD2 TRP A 2 9.298 1.753 -6.797 1.00 0.00 C ATOM 35 NE1 TRP A 2 7.278 0.852 -6.488 1.00 0.00 N ATOM 36 CE2 TRP A 2 8.316 0.931 -7.371 1.00 0.00 C ATOM 37 CE3 TRP A 2 10.468 1.997 -7.510 1.00 0.00 C ATOM 38 CZ2 TRP A 2 8.469 0.354 -8.618 1.00 0.00 C ATOM 39 CZ3 TRP A 2 10.618 1.424 -8.755 1.00 0.00 C ATOM 40 CH2 TRP A 2 9.621 0.611 -9.295 1.00 0.00 C ATOM 0 H TRP A 2 10.863 0.774 -4.390 1.00 0.00 H new ATOM 0 HA TRP A 2 10.517 3.106 -2.630 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.827 3.840 -4.225 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.352 3.537 -5.032 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.930 1.726 -4.528 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.418 0.322 -6.630 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.244 2.624 -7.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.702 -0.278 -9.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.520 1.607 -9.320 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.767 0.176 -10.273 1.00 0.00 H new ATOM 51 N CYS A 3 8.044 2.519 -1.977 1.00 0.00 N ATOM 52 CA CYS A 3 6.864 2.033 -1.320 1.00 0.00 C ATOM 53 C CYS A 3 5.659 2.473 -2.121 1.00 0.00 C ATOM 54 O CYS A 3 5.766 3.380 -2.956 1.00 0.00 O ATOM 55 CB CYS A 3 6.794 2.528 0.119 1.00 0.00 C ATOM 56 SG CYS A 3 8.152 1.926 1.184 1.00 0.00 S ATOM 0 H CYS A 3 8.130 3.535 -1.992 1.00 0.00 H new ATOM 0 HA CYS A 3 6.888 0.944 -1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.804 3.618 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.843 2.219 0.552 1.00 0.00 H new ATOM 61 N PHE A 4 4.553 1.829 -1.926 1.00 0.00 N ATOM 62 CA PHE A 4 3.358 2.122 -2.670 1.00 0.00 C ATOM 63 C PHE A 4 2.170 2.128 -1.743 1.00 0.00 C ATOM 64 O PHE A 4 2.239 1.580 -0.644 1.00 0.00 O ATOM 65 CB PHE A 4 3.183 1.095 -3.799 1.00 0.00 C ATOM 66 CG PHE A 4 3.258 -0.351 -3.349 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.438 -1.069 -3.472 1.00 0.00 C ATOM 68 CD2 PHE A 4 2.160 -0.979 -2.798 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.513 -2.379 -3.054 1.00 0.00 C ATOM 70 CE2 PHE A 4 2.228 -2.288 -2.380 1.00 0.00 C ATOM 71 CZ PHE A 4 3.408 -2.992 -2.507 1.00 0.00 C ATOM 0 H PHE A 4 4.447 1.079 -1.243 1.00 0.00 H new ATOM 0 HA PHE A 4 3.439 3.110 -3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.220 1.263 -4.280 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.951 1.268 -4.553 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.309 -0.595 -3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.233 -0.435 -2.693 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.439 -2.926 -3.155 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.358 -2.764 -1.953 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.465 -4.019 -2.179 1.00 0.00 H new ATOM 81 N ARG A 5 1.100 2.740 -2.147 1.00 0.00 N ATOM 82 CA ARG A 5 -0.050 2.790 -1.307 1.00 0.00 C ATOM 83 C ARG A 5 -1.129 1.886 -1.889 1.00 0.00 C ATOM 84 O ARG A 5 -1.427 1.943 -3.087 1.00 0.00 O ATOM 85 CB ARG A 5 -0.532 4.237 -1.136 1.00 0.00 C ATOM 86 CG ARG A 5 -1.409 4.458 0.084 1.00 0.00 C ATOM 87 CD ARG A 5 -1.763 5.924 0.253 1.00 0.00 C ATOM 88 NE ARG A 5 -2.441 6.192 1.535 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.366 7.144 1.751 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.779 7.924 0.761 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.887 7.288 2.956 1.00 0.00 N ATOM 0 H ARG A 5 1.001 3.208 -3.048 1.00 0.00 H new ATOM 0 HA ARG A 5 0.200 2.426 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.336 4.892 -1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.086 4.532 -2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.322 3.870 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.892 4.102 0.975 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.855 6.524 0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.407 6.237 -0.569 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.186 5.603 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.395 7.805 -0.176 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.481 8.643 0.937 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.587 6.679 3.717 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.589 8.008 3.125 1.00 0.00 H new ATOM 105 N VAL A 6 -1.653 1.024 -1.069 1.00 0.00 N ATOM 106 CA VAL A 6 -2.684 0.090 -1.452 1.00 0.00 C ATOM 107 C VAL A 6 -3.993 0.565 -0.858 1.00 0.00 C ATOM 108 O VAL A 6 -4.039 0.930 0.317 1.00 0.00 O ATOM 109 CB VAL A 6 -2.356 -1.351 -0.936 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.472 -2.333 -1.248 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.067 -1.845 -1.544 1.00 0.00 C ATOM 0 H VAL A 6 -1.373 0.944 -0.091 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.749 0.045 -2.539 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.252 -1.289 0.147 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.203 -3.320 -0.873 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.393 -2.001 -0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.622 -2.383 -2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.852 -2.848 -1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.163 -1.870 -2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.253 -1.175 -1.267 1.00 0.00 H new ATOM 121 N CYS A 7 -5.025 0.602 -1.653 1.00 0.00 N ATOM 122 CA CYS A 7 -6.307 1.033 -1.178 1.00 0.00 C ATOM 123 C CYS A 7 -7.261 -0.128 -1.108 1.00 0.00 C ATOM 124 O CYS A 7 -7.392 -0.908 -2.057 1.00 0.00 O ATOM 125 CB CYS A 7 -6.871 2.164 -2.040 1.00 0.00 C ATOM 126 SG CYS A 7 -5.938 3.729 -1.926 1.00 0.00 S ATOM 0 H CYS A 7 -5.002 0.337 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.178 1.429 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.888 1.839 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.905 2.348 -1.747 1.00 0.00 H new ATOM 131 N TYR A 8 -7.881 -0.265 0.017 1.00 0.00 N ATOM 132 CA TYR A 8 -8.833 -1.294 0.261 1.00 0.00 C ATOM 133 C TYR A 8 -10.085 -0.702 0.859 1.00 0.00 C ATOM 134 O TYR A 8 -10.111 -0.376 2.036 1.00 0.00 O ATOM 135 CB TYR A 8 -8.240 -2.333 1.206 1.00 0.00 C ATOM 136 CG TYR A 8 -9.215 -3.393 1.639 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.500 -3.573 2.980 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.860 -4.198 0.719 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.392 -4.522 3.386 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.750 -5.151 1.120 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.009 -5.310 2.455 1.00 0.00 C ATOM 142 OH TYR A 8 -11.902 -6.241 2.858 1.00 0.00 O ATOM 0 H TYR A 8 -7.734 0.354 0.814 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.087 -1.778 -0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.392 -2.812 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.853 -1.826 2.090 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.010 -2.954 3.716 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.656 -4.071 -0.334 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.609 -4.650 4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.246 -5.775 0.391 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.253 -6.717 2.077 1.00 0.00 H new ATOM 152 N ARG A 9 -11.082 -0.501 0.020 1.00 0.00 N ATOM 153 CA ARG A 9 -12.399 0.010 0.412 1.00 0.00 C ATOM 154 C ARG A 9 -12.319 1.305 1.222 1.00 0.00 C ATOM 155 O ARG A 9 -13.104 1.522 2.149 1.00 0.00 O ATOM 156 CB ARG A 9 -13.207 -1.058 1.157 1.00 0.00 C ATOM 157 CG ARG A 9 -13.565 -2.267 0.307 1.00 0.00 C ATOM 158 CD ARG A 9 -14.537 -3.181 1.036 1.00 0.00 C ATOM 159 NE ARG A 9 -13.915 -3.865 2.173 1.00 0.00 N ATOM 160 CZ ARG A 9 -14.333 -3.814 3.444 1.00 0.00 C ATOM 161 NH1 ARG A 9 -15.319 -3.011 3.806 1.00 0.00 N ATOM 162 NH2 ARG A 9 -13.741 -4.569 4.349 1.00 0.00 N ATOM 0 H ARG A 9 -11.006 -0.690 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.922 0.256 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.636 -1.392 2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.125 -0.607 1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.007 -1.936 -0.633 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.660 -2.820 0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.387 -2.596 1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.927 -3.922 0.339 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.089 -4.431 1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.774 -2.417 3.112 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.625 -2.985 4.779 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.973 -5.183 4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.051 -4.539 5.320 1.00 0.00 H new ATOM 176 N GLY A 10 -11.396 2.166 0.850 1.00 0.00 N ATOM 177 CA GLY A 10 -11.245 3.428 1.533 1.00 0.00 C ATOM 178 C GLY A 10 -10.027 3.463 2.420 1.00 0.00 C ATOM 179 O GLY A 10 -9.519 4.542 2.745 1.00 0.00 O ATOM 0 H GLY A 10 -10.743 2.014 0.082 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.178 4.230 0.797 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.134 3.621 2.134 1.00 0.00 H new ATOM 183 N ILE A 11 -9.556 2.302 2.814 1.00 0.00 N ATOM 184 CA ILE A 11 -8.379 2.195 3.646 1.00 0.00 C ATOM 185 C ILE A 11 -7.160 2.153 2.746 1.00 0.00 C ATOM 186 O ILE A 11 -6.894 1.144 2.102 1.00 0.00 O ATOM 187 CB ILE A 11 -8.382 0.909 4.564 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.577 0.872 5.541 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.075 0.772 5.345 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.911 0.534 4.921 1.00 0.00 C ATOM 0 H ILE A 11 -9.977 1.406 2.567 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.365 3.060 4.309 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.482 0.063 3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.363 0.142 6.322 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.657 1.844 6.027 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.114 -0.124 5.965 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.241 0.695 4.648 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.937 1.647 5.980 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.681 0.535 5.692 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.158 1.276 4.161 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.859 -0.453 4.461 1.00 0.00 H new ATOM 202 N CYS A 12 -6.477 3.243 2.648 1.00 0.00 N ATOM 203 CA CYS A 12 -5.290 3.307 1.850 1.00 0.00 C ATOM 204 C CYS A 12 -4.072 3.314 2.751 1.00 0.00 C ATOM 205 O CYS A 12 -3.859 4.247 3.532 1.00 0.00 O ATOM 206 CB CYS A 12 -5.303 4.527 0.937 1.00 0.00 C ATOM 207 SG CYS A 12 -6.691 4.599 -0.248 1.00 0.00 S ATOM 0 H CYS A 12 -6.721 4.116 3.116 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.251 2.426 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.328 5.424 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.368 4.552 0.378 1.00 0.00 H new ATOM 212 N TYR A 13 -3.289 2.287 2.654 1.00 0.00 N ATOM 213 CA TYR A 13 -2.126 2.131 3.485 1.00 0.00 C ATOM 214 C TYR A 13 -0.883 1.995 2.632 1.00 0.00 C ATOM 215 O TYR A 13 -0.937 1.462 1.523 1.00 0.00 O ATOM 216 CB TYR A 13 -2.296 0.920 4.426 1.00 0.00 C ATOM 217 CG TYR A 13 -2.557 -0.408 3.730 1.00 0.00 C ATOM 218 CD1 TYR A 13 -1.516 -1.264 3.412 1.00 0.00 C ATOM 219 CD2 TYR A 13 -3.850 -0.805 3.404 1.00 0.00 C ATOM 220 CE1 TYR A 13 -1.750 -2.468 2.792 1.00 0.00 C ATOM 221 CE2 TYR A 13 -4.093 -2.007 2.784 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.038 -2.838 2.479 1.00 0.00 C ATOM 223 OH TYR A 13 -3.270 -4.037 1.859 1.00 0.00 O ATOM 0 H TYR A 13 -3.435 1.524 1.993 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.012 3.022 4.103 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.396 0.823 5.034 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.121 1.123 5.108 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.503 -0.981 3.655 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.679 -0.156 3.643 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.925 -3.122 2.551 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.104 -2.298 2.538 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.232 -4.147 1.709 1.00 0.00 H new ATOM 233 N ARG A 14 0.211 2.509 3.117 1.00 0.00 N ATOM 234 CA ARG A 14 1.458 2.428 2.412 1.00 0.00 C ATOM 235 C ARG A 14 2.168 1.154 2.781 1.00 0.00 C ATOM 236 O ARG A 14 2.460 0.901 3.961 1.00 0.00 O ATOM 237 CB ARG A 14 2.339 3.644 2.680 1.00 0.00 C ATOM 238 CG ARG A 14 3.691 3.586 1.981 1.00 0.00 C ATOM 239 CD ARG A 14 4.495 4.842 2.224 1.00 0.00 C ATOM 240 NE ARG A 14 3.858 6.020 1.634 1.00 0.00 N ATOM 241 CZ ARG A 14 4.249 7.276 1.831 1.00 0.00 C ATOM 242 NH1 ARG A 14 5.290 7.534 2.614 1.00 0.00 N ATOM 243 NH2 ARG A 14 3.602 8.277 1.239 1.00 0.00 N ATOM 0 H ARG A 14 0.264 2.996 4.012 1.00 0.00 H new ATOM 0 HA ARG A 14 1.247 2.420 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.812 4.542 2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.499 3.736 3.754 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.249 2.721 2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.542 3.450 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.616 4.994 3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.494 4.721 1.804 1.00 0.00 H new ATOM 0 HE ARG A 14 3.054 5.866 1.026 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.791 6.769 3.065 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.589 8.498 2.764 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.805 8.082 0.633 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.903 9.240 1.391 1.00 0.00 H new ATOM 257 N LYS A 15 2.445 0.377 1.792 1.00 0.00 N ATOM 258 CA LYS A 15 3.051 -0.894 1.955 1.00 0.00 C ATOM 259 C LYS A 15 4.336 -0.911 1.144 1.00 0.00 C ATOM 260 O LYS A 15 4.436 -0.245 0.102 1.00 0.00 O ATOM 261 CB LYS A 15 2.078 -1.969 1.459 1.00 0.00 C ATOM 262 CG LYS A 15 2.494 -3.397 1.745 1.00 0.00 C ATOM 263 CD LYS A 15 1.471 -4.370 1.198 1.00 0.00 C ATOM 264 CE LYS A 15 1.815 -5.794 1.559 1.00 0.00 C ATOM 265 NZ LYS A 15 0.846 -6.748 1.006 1.00 0.00 N ATOM 0 H LYS A 15 2.250 0.617 0.820 1.00 0.00 H new ATOM 0 HA LYS A 15 3.284 -1.092 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.104 -1.793 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.951 -1.853 0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.468 -3.595 1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.603 -3.541 2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.485 -4.122 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.417 -4.271 0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.812 -6.032 1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.847 -5.896 2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.118 -7.715 1.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.101 -6.537 1.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.834 -6.669 -0.031 1.00 0.00 H new ATOM 279 N CYS A 16 5.311 -1.603 1.621 1.00 0.00 N ATOM 280 CA CYS A 16 6.564 -1.692 0.940 1.00 0.00 C ATOM 281 C CYS A 16 6.869 -3.158 0.691 1.00 0.00 C ATOM 282 O CYS A 16 6.747 -3.994 1.606 1.00 0.00 O ATOM 283 CB CYS A 16 7.666 -1.046 1.789 1.00 0.00 C ATOM 284 SG CYS A 16 7.238 0.618 2.434 1.00 0.00 S ATOM 0 H CYS A 16 5.266 -2.126 2.496 1.00 0.00 H new ATOM 0 HA CYS A 16 6.517 -1.162 -0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.894 -1.702 2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.573 -0.969 1.190 1.00 0.00 H new ATOM 289 N ARG A 17 7.200 -3.483 -0.528 1.00 0.00 N ATOM 290 CA ARG A 17 7.517 -4.834 -0.897 1.00 0.00 C ATOM 291 C ARG A 17 9.022 -5.016 -0.887 1.00 0.00 C ATOM 292 O ARG A 17 9.694 -4.836 -1.904 1.00 0.00 O ATOM 293 CB ARG A 17 6.920 -5.174 -2.276 1.00 0.00 C ATOM 294 CG ARG A 17 7.195 -6.593 -2.743 1.00 0.00 C ATOM 295 CD ARG A 17 6.505 -6.892 -4.055 1.00 0.00 C ATOM 296 NE ARG A 17 6.820 -8.242 -4.533 1.00 0.00 N ATOM 297 CZ ARG A 17 6.545 -8.722 -5.752 1.00 0.00 C ATOM 298 NH1 ARG A 17 5.884 -7.988 -6.640 1.00 0.00 N ATOM 299 NH2 ARG A 17 6.921 -9.953 -6.071 1.00 0.00 N ATOM 0 H ARG A 17 7.258 -2.815 -1.297 1.00 0.00 H new ATOM 0 HA ARG A 17 7.077 -5.521 -0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.842 -5.018 -2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.319 -4.477 -3.013 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.270 -6.738 -2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.856 -7.298 -1.984 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.427 -6.791 -3.931 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.810 -6.160 -4.803 1.00 0.00 H new ATOM 0 HE ARG A 17 7.289 -8.870 -3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.579 -7.046 -6.397 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.681 -8.367 -7.565 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.416 -10.528 -5.389 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.715 -10.325 -6.998 1.00 0.00 H new HETATM 313 N NH2 A 18 9.551 -5.343 0.253 1.00 0.00 N TER 316 NH2 A 18