USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ 139:sc= -1.62 (180deg=-4.6!) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= -0.104 (180deg=-0.401) 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 3.996 -6.582 9.307 1.00 0.00 N ATOM 2 CA LYS A 1 3.714 -7.871 8.618 1.00 0.00 C ATOM 3 C LYS A 1 2.866 -7.657 7.365 1.00 0.00 C ATOM 4 O LYS A 1 1.845 -6.970 7.404 1.00 0.00 O ATOM 5 CB LYS A 1 3.003 -8.817 9.596 1.00 0.00 C ATOM 6 CG LYS A 1 1.548 -8.460 9.874 1.00 0.00 C ATOM 7 CD LYS A 1 1.427 -7.229 10.761 1.00 0.00 C ATOM 8 CE LYS A 1 2.078 -7.452 12.118 1.00 0.00 C ATOM 9 NZ LYS A 1 1.582 -8.690 12.775 1.00 0.00 N ATOM 0 H1 LYS A 1 3.913 -6.713 10.335 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.960 -6.268 9.075 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.313 -5.864 8.993 1.00 0.00 H new ATOM 0 HA LYS A 1 4.657 -8.315 8.299 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.046 -9.831 9.197 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.549 -8.822 10.539 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.031 -8.281 8.931 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.052 -9.304 10.354 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.895 -6.377 10.268 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.375 -6.980 10.898 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.159 -7.514 11.996 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.879 -6.595 12.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.859 -8.686 13.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.545 -8.730 12.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.994 -9.521 12.305 1.00 0.00 H new ATOM 25 N TRP A 2 3.300 -8.246 6.254 1.00 0.00 N ATOM 26 CA TRP A 2 2.586 -8.120 4.989 1.00 0.00 C ATOM 27 C TRP A 2 2.433 -6.653 4.590 1.00 0.00 C ATOM 28 O TRP A 2 2.626 -5.755 5.407 1.00 0.00 O ATOM 29 CB TRP A 2 1.209 -8.782 5.088 1.00 0.00 C ATOM 30 CG TRP A 2 0.513 -8.914 3.767 1.00 0.00 C ATOM 31 CD1 TRP A 2 -0.766 -8.535 3.476 1.00 0.00 C ATOM 32 CD2 TRP A 2 1.052 -9.467 2.559 1.00 0.00 C ATOM 33 NE1 TRP A 2 -1.055 -8.815 2.163 1.00 0.00 N ATOM 34 CE2 TRP A 2 0.045 -9.387 1.578 1.00 0.00 C ATOM 35 CE3 TRP A 2 2.289 -10.019 2.209 1.00 0.00 C ATOM 36 CZ2 TRP A 2 0.235 -9.840 0.275 1.00 0.00 C ATOM 37 CZ3 TRP A 2 2.475 -10.468 0.914 1.00 0.00 C ATOM 38 CH2 TRP A 2 1.454 -10.375 -0.039 1.00 0.00 C ATOM 0 H TRP A 2 4.144 -8.816 6.205 1.00 0.00 H new ATOM 0 HA TRP A 2 3.170 -8.626 4.220 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.321 -9.772 5.531 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.582 -8.200 5.763 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.451 -8.081 4.177 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.944 -8.628 1.699 1.00 0.00 H new ATOM 0 HE3 TRP A 2 3.084 -10.093 2.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.552 -9.771 -0.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.425 -10.898 0.633 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.632 -10.733 -1.042 1.00 0.00 H new ATOM 49 N CYS A 3 2.091 -6.422 3.327 1.00 0.00 N ATOM 50 CA CYS A 3 1.918 -5.066 2.820 1.00 0.00 C ATOM 51 C CYS A 3 0.711 -4.386 3.454 1.00 0.00 C ATOM 52 O CYS A 3 -0.327 -5.011 3.670 1.00 0.00 O ATOM 53 CB CYS A 3 1.759 -5.079 1.298 1.00 0.00 C ATOM 54 SG CYS A 3 0.556 -6.301 0.679 1.00 0.00 S ATOM 0 H CYS A 3 1.928 -7.155 2.637 1.00 0.00 H new ATOM 0 HA CYS A 3 2.811 -4.500 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.453 -4.086 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.730 -5.280 0.845 1.00 0.00 H new ATOM 59 N PHE A 4 0.854 -3.096 3.738 1.00 0.00 N ATOM 60 CA PHE A 4 -0.223 -2.316 4.335 1.00 0.00 C ATOM 61 C PHE A 4 -0.727 -1.274 3.341 1.00 0.00 C ATOM 62 O PHE A 4 -0.719 -0.077 3.623 1.00 0.00 O ATOM 63 CB PHE A 4 0.252 -1.628 5.620 1.00 0.00 C ATOM 64 CG PHE A 4 1.336 -2.373 6.348 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.635 -2.372 5.866 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.056 -3.072 7.511 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.636 -3.054 6.532 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.052 -3.757 8.181 1.00 0.00 C ATOM 69 CZ PHE A 4 3.344 -3.748 7.690 1.00 0.00 C ATOM 0 H PHE A 4 1.709 -2.567 3.563 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.039 -2.993 4.588 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.614 -0.630 5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.600 -1.502 6.288 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.868 -1.832 4.960 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.048 -3.082 7.898 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.645 -3.044 6.147 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.821 -4.298 9.087 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.124 -4.283 8.211 1.00 0.00 H new ATOM 79 N ARG A 5 -1.151 -1.746 2.169 1.00 0.00 N ATOM 80 CA ARG A 5 -1.648 -0.868 1.110 1.00 0.00 C ATOM 81 C ARG A 5 -2.586 0.203 1.660 1.00 0.00 C ATOM 82 O ARG A 5 -3.794 -0.005 1.768 1.00 0.00 O ATOM 83 CB ARG A 5 -2.365 -1.688 0.036 1.00 0.00 C ATOM 84 CG ARG A 5 -3.431 -2.619 0.588 1.00 0.00 C ATOM 85 CD ARG A 5 -2.886 -4.018 0.830 1.00 0.00 C ATOM 86 NE ARG A 5 -2.786 -4.326 2.255 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.836 -4.416 3.071 1.00 0.00 C ATOM 88 NH1 ARG A 5 -5.064 -4.225 2.606 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.655 -4.698 4.353 1.00 0.00 N ATOM 0 H ARG A 5 -1.160 -2.737 1.928 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.788 -0.365 0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.825 -1.008 -0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.629 -2.277 -0.511 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.820 -2.213 1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.267 -2.670 -0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.534 -4.749 0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.902 -4.109 0.369 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.858 -4.481 2.648 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.208 -4.008 1.620 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.864 -4.295 3.235 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.713 -4.846 4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.458 -4.767 4.978 1.00 0.00 H new ATOM 103 N VAL A 6 -2.014 1.354 2.001 1.00 0.00 N ATOM 104 CA VAL A 6 -2.786 2.469 2.536 1.00 0.00 C ATOM 105 C VAL A 6 -2.057 3.789 2.302 1.00 0.00 C ATOM 106 O VAL A 6 -0.956 3.999 2.811 1.00 0.00 O ATOM 107 CB VAL A 6 -3.050 2.304 4.047 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.960 3.411 4.555 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.650 0.937 4.341 1.00 0.00 C ATOM 0 H VAL A 6 -1.014 1.538 1.916 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.741 2.477 2.011 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.097 2.377 4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.135 3.277 5.623 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.488 4.378 4.383 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.911 3.372 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.829 0.841 5.412 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.593 0.831 3.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.959 0.159 4.017 1.00 0.00 H new ATOM 119 N CYS A 7 -2.675 4.671 1.527 1.00 0.00 N ATOM 120 CA CYS A 7 -2.082 5.968 1.227 1.00 0.00 C ATOM 121 C CYS A 7 -2.761 7.074 2.031 1.00 0.00 C ATOM 122 O CYS A 7 -3.546 7.854 1.491 1.00 0.00 O ATOM 123 CB CYS A 7 -2.183 6.266 -0.270 1.00 0.00 C ATOM 124 SG CYS A 7 -0.623 6.029 -1.181 1.00 0.00 S ATOM 0 H CYS A 7 -3.585 4.512 1.095 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.030 5.934 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.948 5.624 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.517 7.295 -0.403 1.00 0.00 H new ATOM 129 N TYR A 8 -2.451 7.136 3.320 1.00 0.00 N ATOM 130 CA TYR A 8 -3.030 8.149 4.194 1.00 0.00 C ATOM 131 C TYR A 8 -2.548 9.540 3.797 1.00 0.00 C ATOM 132 O TYR A 8 -1.691 9.682 2.926 1.00 0.00 O ATOM 133 CB TYR A 8 -2.676 7.861 5.656 1.00 0.00 C ATOM 134 CG TYR A 8 -3.879 7.572 6.524 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.904 6.750 6.072 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.991 8.122 7.795 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.007 6.484 6.862 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.090 7.860 8.592 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.094 7.041 8.121 1.00 0.00 C ATOM 140 OH TYR A 8 -7.190 6.778 8.910 1.00 0.00 O ATOM 0 H TYR A 8 -1.803 6.498 3.783 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.114 8.115 4.085 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.997 7.009 5.696 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.139 8.716 6.066 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.838 6.312 5.087 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.207 8.765 8.167 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.796 5.844 6.496 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.162 8.295 9.578 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.096 7.245 9.766 1.00 0.00 H new ATOM 150 N ARG A 9 -3.107 10.562 4.438 1.00 0.00 N ATOM 151 CA ARG A 9 -2.738 11.942 4.147 1.00 0.00 C ATOM 152 C ARG A 9 -1.307 12.238 4.592 1.00 0.00 C ATOM 153 O ARG A 9 -1.080 13.048 5.491 1.00 0.00 O ATOM 154 CB ARG A 9 -3.709 12.905 4.833 1.00 0.00 C ATOM 155 CG ARG A 9 -3.608 14.334 4.326 1.00 0.00 C ATOM 156 CD ARG A 9 -4.618 14.606 3.224 1.00 0.00 C ATOM 157 NE ARG A 9 -5.984 14.307 3.646 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.050 14.449 2.862 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.913 14.882 1.615 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.258 14.154 3.326 1.00 0.00 N ATOM 0 H ARG A 9 -3.818 10.460 5.163 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.794 12.084 3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.728 12.547 4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.520 12.895 5.906 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.773 15.027 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.601 14.518 3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.553 15.651 2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.370 14.006 2.349 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.129 13.970 4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.987 15.108 1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.734 14.989 1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.369 13.819 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.075 14.263 2.726 1.00 0.00 H new ATOM 174 N GLY A 10 -0.343 11.579 3.955 1.00 0.00 N ATOM 175 CA GLY A 10 1.050 11.792 4.298 1.00 0.00 C ATOM 176 C GLY A 10 1.877 10.524 4.205 1.00 0.00 C ATOM 177 O GLY A 10 3.093 10.582 4.022 1.00 0.00 O ATOM 0 H GLY A 10 -0.503 10.902 3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.472 12.546 3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.114 12.189 5.311 1.00 0.00 H new ATOM 181 N ILE A 11 1.221 9.377 4.341 1.00 0.00 N ATOM 182 CA ILE A 11 1.908 8.094 4.280 1.00 0.00 C ATOM 183 C ILE A 11 1.408 7.242 3.112 1.00 0.00 C ATOM 184 O ILE A 11 0.275 7.400 2.656 1.00 0.00 O ATOM 185 CB ILE A 11 1.742 7.317 5.606 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.978 6.462 5.873 1.00 0.00 C ATOM 187 CG2 ILE A 11 0.488 6.453 5.591 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.860 7.017 6.964 1.00 0.00 C ATOM 0 H ILE A 11 0.215 9.310 4.494 1.00 0.00 H new ATOM 0 HA ILE A 11 2.966 8.303 4.121 1.00 0.00 H new ATOM 0 HB ILE A 11 1.633 8.043 6.411 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.663 5.455 6.146 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.558 6.376 4.954 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.402 5.920 6.538 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.388 7.086 5.449 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.552 5.733 4.775 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.720 6.363 7.104 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.203 8.013 6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.294 7.077 7.894 1.00 0.00 H new ATOM 200 N CYS A 12 2.260 6.337 2.643 1.00 0.00 N ATOM 201 CA CYS A 12 1.909 5.453 1.537 1.00 0.00 C ATOM 202 C CYS A 12 2.770 4.192 1.555 1.00 0.00 C ATOM 203 O CYS A 12 3.992 4.263 1.420 1.00 0.00 O ATOM 204 CB CYS A 12 2.075 6.179 0.201 1.00 0.00 C ATOM 205 SG CYS A 12 0.679 7.266 -0.235 1.00 0.00 S ATOM 0 H CYS A 12 3.200 6.196 3.012 1.00 0.00 H new ATOM 0 HA CYS A 12 0.865 5.162 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.988 6.774 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.205 5.439 -0.589 1.00 0.00 H new ATOM 210 N TYR A 13 2.125 3.042 1.728 1.00 0.00 N ATOM 211 CA TYR A 13 2.836 1.769 1.768 1.00 0.00 C ATOM 212 C TYR A 13 1.966 0.637 1.231 1.00 0.00 C ATOM 213 O TYR A 13 0.910 0.339 1.788 1.00 0.00 O ATOM 214 CB TYR A 13 3.268 1.450 3.201 1.00 0.00 C ATOM 215 CG TYR A 13 4.273 2.429 3.766 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.550 2.528 3.227 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.947 3.248 4.838 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.472 3.417 3.742 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.864 4.139 5.358 1.00 0.00 C ATOM 220 CZ TYR A 13 6.126 4.220 4.808 1.00 0.00 C ATOM 221 OH TYR A 13 7.043 5.107 5.324 1.00 0.00 O ATOM 0 H TYR A 13 1.114 2.966 1.842 1.00 0.00 H new ATOM 0 HA TYR A 13 3.718 1.858 1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.387 1.437 3.842 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.696 0.448 3.227 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.825 1.900 2.393 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.960 3.187 5.272 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.460 3.483 3.312 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.594 4.770 6.192 1.00 0.00 H new ATOM 0 HH TYR A 13 6.640 5.597 6.071 1.00 0.00 H new ATOM 231 N ARG A 14 2.416 0.007 0.148 1.00 0.00 N ATOM 232 CA ARG A 14 1.674 -1.097 -0.456 1.00 0.00 C ATOM 233 C ARG A 14 2.618 -2.074 -1.156 1.00 0.00 C ATOM 234 O ARG A 14 2.301 -2.600 -2.224 1.00 0.00 O ATOM 235 CB ARG A 14 0.639 -0.561 -1.452 1.00 0.00 C ATOM 236 CG ARG A 14 1.251 0.035 -2.710 1.00 0.00 C ATOM 237 CD ARG A 14 0.214 0.783 -3.534 1.00 0.00 C ATOM 238 NE ARG A 14 -0.297 -0.029 -4.638 1.00 0.00 N ATOM 239 CZ ARG A 14 -1.302 -0.894 -4.524 1.00 0.00 C ATOM 240 NH1 ARG A 14 -1.913 -1.066 -3.356 1.00 0.00 N ATOM 241 NH2 ARG A 14 -1.701 -1.589 -5.579 1.00 0.00 N ATOM 0 H ARG A 14 3.287 0.241 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 14 1.157 -1.632 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.033 -1.371 -1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.033 0.199 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.059 0.714 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.692 -0.759 -3.313 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.613 1.082 -2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.656 1.697 -3.930 1.00 0.00 H new ATOM 0 HE ARG A 14 0.144 0.074 -5.552 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.612 -0.533 -2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.683 -1.731 -3.276 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.238 -1.461 -6.479 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.471 -2.252 -5.491 1.00 0.00 H new ATOM 255 N ARG A 15 3.777 -2.312 -0.549 1.00 0.00 N ATOM 256 CA ARG A 15 4.763 -3.227 -1.116 1.00 0.00 C ATOM 257 C ARG A 15 4.545 -4.648 -0.606 1.00 0.00 C ATOM 258 O ARG A 15 5.039 -5.020 0.460 1.00 0.00 O ATOM 259 CB ARG A 15 6.181 -2.758 -0.772 1.00 0.00 C ATOM 260 CG ARG A 15 6.932 -2.177 -1.958 1.00 0.00 C ATOM 261 CD ARG A 15 7.841 -1.034 -1.536 1.00 0.00 C ATOM 262 NE ARG A 15 7.878 0.033 -2.535 1.00 0.00 N ATOM 263 CZ ARG A 15 6.839 0.813 -2.824 1.00 0.00 C ATOM 264 NH1 ARG A 15 5.683 0.654 -2.191 1.00 0.00 N ATOM 265 NH2 ARG A 15 6.957 1.758 -3.747 1.00 0.00 N ATOM 0 H ARG A 15 4.056 -1.885 0.334 1.00 0.00 H new ATOM 0 HA ARG A 15 4.641 -3.228 -2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.125 -2.007 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.746 -3.599 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.525 -2.959 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.220 -1.821 -2.702 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.496 -0.628 -0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.850 -1.414 -1.373 1.00 0.00 H new ATOM 0 HE ARG A 15 8.751 0.189 -3.040 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.587 -0.069 -1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.891 1.255 -2.417 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.844 1.887 -4.235 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.161 2.356 -3.969 1.00 0.00 H new ATOM 279 N CYS A 16 3.796 -5.439 -1.370 1.00 0.00 N ATOM 280 CA CYS A 16 3.506 -6.820 -0.993 1.00 0.00 C ATOM 281 C CYS A 16 4.656 -7.747 -1.367 1.00 0.00 C ATOM 282 O CYS A 16 4.637 -8.387 -2.419 1.00 0.00 O ATOM 283 CB CYS A 16 2.215 -7.292 -1.663 1.00 0.00 C ATOM 284 SG CYS A 16 0.774 -6.223 -1.338 1.00 0.00 S ATOM 0 H CYS A 16 3.379 -5.147 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 16 3.381 -6.853 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.377 -7.348 -2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.989 -8.302 -1.321 1.00 0.00 H new ATOM 289 N ARG A 17 5.656 -7.819 -0.494 1.00 0.00 N ATOM 290 CA ARG A 17 6.817 -8.671 -0.724 1.00 0.00 C ATOM 291 C ARG A 17 7.834 -8.518 0.404 1.00 0.00 C ATOM 292 O ARG A 17 9.033 -8.764 0.156 1.00 0.00 O ATOM 293 CB ARG A 17 7.474 -8.334 -2.064 1.00 0.00 C ATOM 294 CG ARG A 17 7.649 -6.841 -2.299 1.00 0.00 C ATOM 295 CD ARG A 17 7.231 -6.443 -3.707 1.00 0.00 C ATOM 296 NE ARG A 17 6.049 -5.585 -3.708 1.00 0.00 N ATOM 297 CZ ARG A 17 5.467 -5.126 -4.814 1.00 0.00 C ATOM 298 NH1 ARG A 17 5.957 -5.438 -6.007 1.00 0.00 N ATOM 299 NH2 ARG A 17 4.393 -4.354 -4.726 1.00 0.00 N ATOM 300 OXT ARG A 17 7.422 -8.153 1.526 1.00 0.00 O ATOM 0 H ARG A 17 5.685 -7.296 0.381 1.00 0.00 H new ATOM 0 HA ARG A 17 6.474 -9.706 -0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.450 -8.818 -2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.871 -8.752 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.056 -6.286 -1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.691 -6.566 -2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.055 -5.924 -4.196 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.027 -7.340 -4.291 1.00 0.00 H new ATOM 0 HE ARG A 17 5.646 -5.322 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.783 -6.032 -6.080 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.508 -5.084 -6.851 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.013 -4.112 -3.811 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.947 -4.002 -5.573 1.00 0.00 H new TER 314 ARG A 17