USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 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 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.169 (180deg=-0.169) 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 Single : A 15 LYS NZ :NH3+ 146:sc= 0.639 (180deg=0.0303) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.034 0.308 1.677 1.00 0.00 N ATOM 2 CA LYS A 1 -12.232 -1.116 1.502 1.00 0.00 C ATOM 3 C LYS A 1 -11.243 -1.647 0.479 1.00 0.00 C ATOM 4 O LYS A 1 -11.191 -2.854 0.215 1.00 0.00 O ATOM 5 CB LYS A 1 -13.654 -1.414 1.007 1.00 0.00 C ATOM 6 CG LYS A 1 -13.967 -0.788 -0.347 1.00 0.00 C ATOM 7 CD LYS A 1 -15.303 -1.239 -0.893 1.00 0.00 C ATOM 8 CE LYS A 1 -15.556 -0.616 -2.251 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.823 -1.069 -2.843 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.712 0.669 2.378 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.079 -1.600 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.789 -2.494 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.371 -1.049 1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.964 0.298 -0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.181 -1.048 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.321 -2.326 -0.975 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.099 -0.958 -0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.570 0.470 -2.154 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.734 -0.865 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.954 -0.617 -3.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.801 -2.102 -2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.611 -0.809 -2.217 1.00 0.00 H new ATOM 23 N TRP A 2 -10.455 -0.764 -0.092 1.00 0.00 N ATOM 24 CA TRP A 2 -9.603 -1.149 -1.164 1.00 0.00 C ATOM 25 C TRP A 2 -8.186 -1.287 -0.659 1.00 0.00 C ATOM 26 O TRP A 2 -7.656 -0.381 -0.010 1.00 0.00 O ATOM 27 CB TRP A 2 -9.675 -0.107 -2.275 1.00 0.00 C ATOM 28 CG TRP A 2 -9.247 -0.623 -3.606 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.981 -0.886 -4.021 1.00 0.00 C ATOM 30 CD2 TRP A 2 -10.104 -0.930 -4.704 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.998 -1.356 -5.316 1.00 0.00 N ATOM 32 CE2 TRP A 2 -9.292 -1.382 -5.757 1.00 0.00 C ATOM 33 CE3 TRP A 2 -11.486 -0.866 -4.895 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -9.817 -1.768 -6.981 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -12.003 -1.247 -6.111 1.00 0.00 C ATOM 36 CH2 TRP A 2 -11.171 -1.693 -7.139 1.00 0.00 C ATOM 0 H TRP A 2 -10.395 0.218 0.176 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.928 -2.109 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.698 0.262 -2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.048 0.743 -2.006 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.092 -0.747 -3.424 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.180 -1.638 -5.857 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.136 -0.524 -4.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.178 -2.115 -7.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.070 -1.200 -6.273 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.609 -1.986 -8.082 1.00 0.00 H new ATOM 47 N CYS A 3 -7.593 -2.407 -0.930 1.00 0.00 N ATOM 48 CA CYS A 3 -6.236 -2.669 -0.537 1.00 0.00 C ATOM 49 C CYS A 3 -5.341 -2.691 -1.755 1.00 0.00 C ATOM 50 O CYS A 3 -5.636 -3.368 -2.747 1.00 0.00 O ATOM 51 CB CYS A 3 -6.139 -3.978 0.236 1.00 0.00 C ATOM 52 SG CYS A 3 -7.022 -3.985 1.839 1.00 0.00 S ATOM 0 H CYS A 3 -8.037 -3.174 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.902 -1.869 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.535 -4.781 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.087 -4.202 0.415 1.00 0.00 H new ATOM 57 N PHE A 4 -4.290 -1.934 -1.693 1.00 0.00 N ATOM 58 CA PHE A 4 -3.344 -1.808 -2.770 1.00 0.00 C ATOM 59 C PHE A 4 -1.922 -1.937 -2.241 1.00 0.00 C ATOM 60 O PHE A 4 -1.678 -1.784 -1.044 1.00 0.00 O ATOM 61 CB PHE A 4 -3.562 -0.470 -3.526 1.00 0.00 C ATOM 62 CG PHE A 4 -3.783 0.731 -2.627 1.00 0.00 C ATOM 63 CD1 PHE A 4 -5.071 1.179 -2.362 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.724 1.398 -2.044 1.00 0.00 C ATOM 65 CE1 PHE A 4 -5.294 2.256 -1.539 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.944 2.482 -1.218 1.00 0.00 C ATOM 67 CZ PHE A 4 -4.230 2.909 -0.965 1.00 0.00 C ATOM 0 H PHE A 4 -4.056 -1.371 -0.875 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.503 -2.616 -3.484 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.695 -0.280 -4.159 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.422 -0.577 -4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.912 0.672 -2.811 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.714 1.068 -2.236 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.303 2.589 -1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.107 2.996 -0.769 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.401 3.756 -0.317 1.00 0.00 H new ATOM 77 N ARG A 5 -1.000 -2.232 -3.111 1.00 0.00 N ATOM 78 CA ARG A 5 0.371 -2.413 -2.719 1.00 0.00 C ATOM 79 C ARG A 5 1.130 -1.107 -2.847 1.00 0.00 C ATOM 80 O ARG A 5 1.110 -0.453 -3.904 1.00 0.00 O ATOM 81 CB ARG A 5 1.045 -3.496 -3.571 1.00 0.00 C ATOM 82 CG ARG A 5 2.503 -3.747 -3.202 1.00 0.00 C ATOM 83 CD ARG A 5 3.149 -4.782 -4.106 1.00 0.00 C ATOM 84 NE ARG A 5 3.251 -4.334 -5.501 1.00 0.00 N ATOM 85 CZ ARG A 5 3.420 -5.150 -6.548 1.00 0.00 C ATOM 86 NH1 ARG A 5 3.519 -6.458 -6.359 1.00 0.00 N ATOM 87 NH2 ARG A 5 3.511 -4.647 -7.773 1.00 0.00 N ATOM 0 H ARG A 5 -1.174 -2.354 -4.109 1.00 0.00 H new ATOM 0 HA ARG A 5 0.387 -2.734 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.488 -4.427 -3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.990 -3.207 -4.621 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.059 -2.812 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.562 -4.083 -2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.145 -5.015 -3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.570 -5.704 -4.067 1.00 0.00 H new ATOM 0 HE ARG A 5 3.189 -3.333 -5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.466 -6.842 -5.416 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.648 -7.080 -7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.452 -3.639 -7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.640 -5.269 -8.571 1.00 0.00 H new ATOM 101 N VAL A 6 1.769 -0.717 -1.793 1.00 0.00 N ATOM 102 CA VAL A 6 2.593 0.448 -1.804 1.00 0.00 C ATOM 103 C VAL A 6 4.010 -0.007 -1.550 1.00 0.00 C ATOM 104 O VAL A 6 4.268 -0.693 -0.568 1.00 0.00 O ATOM 105 CB VAL A 6 2.183 1.473 -0.712 1.00 0.00 C ATOM 106 CG1 VAL A 6 3.003 2.746 -0.834 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.703 1.794 -0.785 1.00 0.00 C ATOM 0 H VAL A 6 1.734 -1.200 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 6 2.487 0.949 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 6 2.384 1.019 0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.699 3.450 -0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.061 2.510 -0.716 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.838 3.192 -1.815 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.448 2.514 -0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.470 2.217 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.125 0.882 -0.638 1.00 0.00 H new ATOM 117 N CYS A 7 4.892 0.308 -2.438 1.00 0.00 N ATOM 118 CA CYS A 7 6.269 -0.052 -2.276 1.00 0.00 C ATOM 119 C CYS A 7 7.085 1.175 -2.001 1.00 0.00 C ATOM 120 O CYS A 7 7.071 2.138 -2.775 1.00 0.00 O ATOM 121 CB CYS A 7 6.794 -0.800 -3.499 1.00 0.00 C ATOM 122 SG CYS A 7 5.941 -2.385 -3.823 1.00 0.00 S ATOM 0 H CYS A 7 4.685 0.820 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 7 6.354 -0.728 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.694 -0.159 -4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.858 -0.993 -3.365 1.00 0.00 H new ATOM 127 N TYR A 8 7.729 1.168 -0.878 1.00 0.00 N ATOM 128 CA TYR A 8 8.579 2.242 -0.456 1.00 0.00 C ATOM 129 C TYR A 8 9.944 1.667 -0.162 1.00 0.00 C ATOM 130 O TYR A 8 10.089 0.890 0.763 1.00 0.00 O ATOM 131 CB TYR A 8 7.980 2.896 0.799 1.00 0.00 C ATOM 132 CG TYR A 8 8.785 4.043 1.379 1.00 0.00 C ATOM 133 CD1 TYR A 8 9.704 3.825 2.395 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.604 5.342 0.935 1.00 0.00 C ATOM 135 CE1 TYR A 8 10.415 4.858 2.944 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.321 6.385 1.479 1.00 0.00 C ATOM 137 CZ TYR A 8 10.224 6.134 2.484 1.00 0.00 C ATOM 138 OH TYR A 8 10.935 7.159 3.033 1.00 0.00 O ATOM 0 H TYR A 8 7.679 0.398 -0.211 1.00 0.00 H new ATOM 0 HA TYR A 8 8.664 3.004 -1.231 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.981 3.260 0.557 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.863 2.131 1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.862 2.821 2.760 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.889 5.541 0.150 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.124 4.668 3.737 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.175 7.392 1.118 1.00 0.00 H new ATOM 0 HH TYR A 8 10.686 8.000 2.597 1.00 0.00 H new ATOM 148 N ARG A 9 10.920 1.991 -0.995 1.00 0.00 N ATOM 149 CA ARG A 9 12.312 1.524 -0.840 1.00 0.00 C ATOM 150 C ARG A 9 12.416 0.004 -0.969 1.00 0.00 C ATOM 151 O ARG A 9 13.346 -0.620 -0.438 1.00 0.00 O ATOM 152 CB ARG A 9 12.898 1.965 0.507 1.00 0.00 C ATOM 153 CG ARG A 9 13.021 3.460 0.674 1.00 0.00 C ATOM 154 CD ARG A 9 13.671 3.803 1.998 1.00 0.00 C ATOM 155 NE ARG A 9 14.964 3.126 2.181 1.00 0.00 N ATOM 156 CZ ARG A 9 15.777 3.304 3.228 1.00 0.00 C ATOM 157 NH1 ARG A 9 15.523 4.259 4.119 1.00 0.00 N ATOM 158 NH2 ARG A 9 16.861 2.548 3.359 1.00 0.00 N ATOM 0 H ARG A 9 10.780 2.590 -1.809 1.00 0.00 H new ATOM 0 HA ARG A 9 12.888 1.980 -1.645 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.271 1.573 1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.884 1.516 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.611 3.874 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.034 3.919 0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.817 4.881 2.059 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.001 3.525 2.811 1.00 0.00 H new ATOM 0 HE ARG A 9 15.262 2.473 1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.706 4.859 4.005 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.146 4.391 4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.072 1.834 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.483 2.682 4.157 1.00 0.00 H new ATOM 172 N GLY A 10 11.479 -0.583 -1.678 1.00 0.00 N ATOM 173 CA GLY A 10 11.465 -2.016 -1.842 1.00 0.00 C ATOM 174 C GLY A 10 10.584 -2.680 -0.813 1.00 0.00 C ATOM 175 O GLY A 10 10.232 -3.860 -0.937 1.00 0.00 O ATOM 0 H GLY A 10 10.719 -0.091 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.110 -2.266 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.480 -2.403 -1.758 1.00 0.00 H new ATOM 179 N ILE A 11 10.219 -1.921 0.186 1.00 0.00 N ATOM 180 CA ILE A 11 9.375 -2.382 1.249 1.00 0.00 C ATOM 181 C ILE A 11 7.948 -2.235 0.772 1.00 0.00 C ATOM 182 O ILE A 11 7.415 -1.125 0.697 1.00 0.00 O ATOM 183 CB ILE A 11 9.588 -1.515 2.517 1.00 0.00 C ATOM 184 CG1 ILE A 11 11.079 -1.442 2.861 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.801 -2.073 3.695 1.00 0.00 C ATOM 186 CD1 ILE A 11 11.413 -0.408 3.911 1.00 0.00 C ATOM 0 H ILE A 11 10.507 -0.947 0.283 1.00 0.00 H new ATOM 0 HA ILE A 11 9.605 -3.417 1.502 1.00 0.00 H new ATOM 0 HB ILE A 11 9.222 -0.509 2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.410 -2.420 3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.641 -1.220 1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.967 -1.448 4.572 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.739 -2.082 3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.133 -3.089 3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.486 -0.416 4.101 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.114 0.579 3.558 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.880 -0.640 4.833 1.00 0.00 H new ATOM 198 N CYS A 12 7.379 -3.314 0.350 1.00 0.00 N ATOM 199 CA CYS A 12 6.042 -3.299 -0.155 1.00 0.00 C ATOM 200 C CYS A 12 5.087 -3.715 0.915 1.00 0.00 C ATOM 201 O CYS A 12 5.245 -4.777 1.527 1.00 0.00 O ATOM 202 CB CYS A 12 5.909 -4.199 -1.375 1.00 0.00 C ATOM 203 SG CYS A 12 7.012 -3.753 -2.767 1.00 0.00 S ATOM 0 H CYS A 12 7.825 -4.232 0.344 1.00 0.00 H new ATOM 0 HA CYS A 12 5.801 -2.282 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.117 -5.227 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.876 -4.170 -1.722 1.00 0.00 H new ATOM 208 N TYR A 13 4.133 -2.880 1.168 1.00 0.00 N ATOM 209 CA TYR A 13 3.146 -3.136 2.145 1.00 0.00 C ATOM 210 C TYR A 13 1.792 -2.945 1.523 1.00 0.00 C ATOM 211 O TYR A 13 1.632 -2.150 0.581 1.00 0.00 O ATOM 212 CB TYR A 13 3.347 -2.243 3.399 1.00 0.00 C ATOM 213 CG TYR A 13 3.381 -0.739 3.153 1.00 0.00 C ATOM 214 CD1 TYR A 13 2.233 0.034 3.277 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.568 -0.093 2.814 1.00 0.00 C ATOM 216 CE1 TYR A 13 2.264 1.396 3.071 1.00 0.00 C ATOM 217 CE2 TYR A 13 4.605 1.270 2.605 1.00 0.00 C ATOM 218 CZ TYR A 13 3.450 2.010 2.735 1.00 0.00 C ATOM 219 OH TYR A 13 3.475 3.368 2.524 1.00 0.00 O ATOM 0 H TYR A 13 4.023 -1.987 0.688 1.00 0.00 H new ATOM 0 HA TYR A 13 3.231 -4.166 2.492 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.544 -2.457 4.105 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.281 -2.533 3.881 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.299 -0.441 3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.475 -0.670 2.713 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.361 1.980 3.173 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.534 1.754 2.341 1.00 0.00 H new ATOM 0 HH TYR A 13 4.386 3.647 2.296 1.00 0.00 H new ATOM 229 N ARG A 14 0.842 -3.688 1.988 1.00 0.00 N ATOM 230 CA ARG A 14 -0.489 -3.589 1.490 1.00 0.00 C ATOM 231 C ARG A 14 -1.240 -2.551 2.288 1.00 0.00 C ATOM 232 O ARG A 14 -1.652 -2.788 3.436 1.00 0.00 O ATOM 233 CB ARG A 14 -1.196 -4.939 1.540 1.00 0.00 C ATOM 234 CG ARG A 14 -2.606 -4.920 0.981 1.00 0.00 C ATOM 235 CD ARG A 14 -3.243 -6.295 1.038 1.00 0.00 C ATOM 236 NE ARG A 14 -3.415 -6.790 2.410 1.00 0.00 N ATOM 237 CZ ARG A 14 -4.023 -7.941 2.740 1.00 0.00 C ATOM 238 NH1 ARG A 14 -4.470 -8.765 1.795 1.00 0.00 N ATOM 239 NH2 ARG A 14 -4.164 -8.267 4.016 1.00 0.00 N ATOM 0 H ARG A 14 0.968 -4.382 2.725 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.458 -3.282 0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.606 -5.667 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.231 -5.281 2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.213 -4.212 1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.585 -4.570 -0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.215 -6.260 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.627 -6.999 0.478 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.045 -6.217 3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.352 -8.524 0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.931 -9.637 2.055 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.811 -7.645 4.743 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.625 -9.140 4.271 1.00 0.00 H new ATOM 253 N LYS A 15 -1.344 -1.398 1.721 1.00 0.00 N ATOM 254 CA LYS A 15 -2.051 -0.311 2.321 1.00 0.00 C ATOM 255 C LYS A 15 -3.507 -0.412 1.924 1.00 0.00 C ATOM 256 O LYS A 15 -3.829 -0.670 0.763 1.00 0.00 O ATOM 257 CB LYS A 15 -1.457 1.018 1.848 1.00 0.00 C ATOM 258 CG LYS A 15 -2.103 2.270 2.428 1.00 0.00 C ATOM 259 CD LYS A 15 -1.930 2.357 3.935 1.00 0.00 C ATOM 260 CE LYS A 15 -2.551 3.628 4.481 1.00 0.00 C ATOM 261 NZ LYS A 15 -4.016 3.687 4.252 1.00 0.00 N ATOM 0 H LYS A 15 -0.935 -1.177 0.813 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.964 -0.356 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.396 1.030 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.531 1.063 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.665 3.153 1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.165 2.275 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.391 1.490 4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.869 2.330 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.350 3.697 5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.078 4.491 4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.472 4.176 5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.209 4.205 3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.395 2.721 4.176 1.00 0.00 H new ATOM 275 N CYS A 16 -4.364 -0.258 2.863 1.00 0.00 N ATOM 276 CA CYS A 16 -5.764 -0.320 2.601 1.00 0.00 C ATOM 277 C CYS A 16 -6.389 1.016 2.912 1.00 0.00 C ATOM 278 O CYS A 16 -6.026 1.667 3.901 1.00 0.00 O ATOM 279 CB CYS A 16 -6.417 -1.436 3.413 1.00 0.00 C ATOM 280 SG CYS A 16 -5.712 -3.105 3.124 1.00 0.00 S ATOM 0 H CYS A 16 -4.121 -0.085 3.838 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.924 -0.547 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.327 -1.197 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.482 -1.461 3.181 1.00 0.00 H new ATOM 285 N ARG A 17 -7.247 1.459 2.039 1.00 0.00 N ATOM 286 CA ARG A 17 -7.951 2.693 2.217 1.00 0.00 C ATOM 287 C ARG A 17 -9.418 2.430 1.969 1.00 0.00 C ATOM 288 O ARG A 17 -9.800 2.041 0.858 1.00 0.00 O ATOM 289 CB ARG A 17 -7.427 3.748 1.247 1.00 0.00 C ATOM 290 CG ARG A 17 -7.935 5.146 1.538 1.00 0.00 C ATOM 291 CD ARG A 17 -7.365 6.163 0.577 1.00 0.00 C ATOM 292 NE ARG A 17 -7.779 7.519 0.929 1.00 0.00 N ATOM 293 CZ ARG A 17 -7.398 8.633 0.301 1.00 0.00 C ATOM 294 NH1 ARG A 17 -6.572 8.578 -0.747 1.00 0.00 N ATOM 295 NH2 ARG A 17 -7.836 9.805 0.731 1.00 0.00 N ATOM 0 H ARG A 17 -7.479 0.968 1.176 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.802 3.070 3.229 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.338 3.752 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.713 3.471 0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.023 5.157 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.671 5.423 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.277 6.100 0.582 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.693 5.932 -0.436 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.413 7.623 1.722 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.225 7.677 -1.076 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.288 9.437 -1.218 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.460 9.852 1.537 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.550 10.662 0.257 1.00 0.00 H new ATOM 309 N GLY A 18 -10.222 2.579 2.991 1.00 0.00 N ATOM 310 CA GLY A 18 -11.637 2.332 2.873 1.00 0.00 C ATOM 311 C GLY A 18 -11.907 0.852 2.851 1.00 0.00 C ATOM 312 O GLY A 18 -11.963 0.206 3.899 1.00 0.00 O ATOM 0 H GLY A 18 -9.919 2.872 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.165 2.793 3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.019 2.792 1.962 1.00 0.00 H new TER 316 GLY A 18