USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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 LYS N :NH3+ 128:sc= 0.195 (180deg=-0.0998) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc=-0.00283 (180deg=-0.0642) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.567 -0.994 -2.852 1.00 0.00 N ATOM 2 CA LYS A 1 12.578 -0.808 -1.794 1.00 0.00 C ATOM 3 C LYS A 1 11.421 -1.742 -2.075 1.00 0.00 C ATOM 4 O LYS A 1 11.244 -2.163 -3.216 1.00 0.00 O ATOM 5 CB LYS A 1 12.095 0.661 -1.765 1.00 0.00 C ATOM 6 CG LYS A 1 11.346 1.114 -3.018 1.00 0.00 C ATOM 7 CD LYS A 1 11.011 2.600 -2.965 1.00 0.00 C ATOM 8 CE LYS A 1 10.188 3.043 -4.178 1.00 0.00 C ATOM 9 NZ LYS A 1 10.890 2.837 -5.459 1.00 0.00 N ATOM 0 H1 LYS A 1 13.812 -0.071 -3.264 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.422 -1.434 -2.455 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.172 -1.609 -3.592 1.00 0.00 H new ATOM 0 HA LYS A 1 13.014 -1.032 -0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.445 0.798 -0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.959 1.310 -1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.953 0.909 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.427 0.537 -3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.456 2.815 -2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.934 3.179 -2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.248 2.492 -4.193 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.937 4.099 -4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.321 3.232 -6.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.813 3.314 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.032 1.819 -5.617 1.00 0.00 H new ATOM 25 N TRP A 2 10.671 -2.099 -1.072 1.00 0.00 N ATOM 26 CA TRP A 2 9.528 -2.951 -1.284 1.00 0.00 C ATOM 27 C TRP A 2 8.247 -2.159 -1.116 1.00 0.00 C ATOM 28 O TRP A 2 7.962 -1.612 -0.033 1.00 0.00 O ATOM 29 CB TRP A 2 9.552 -4.189 -0.372 1.00 0.00 C ATOM 30 CG TRP A 2 8.385 -5.115 -0.600 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.095 -5.795 -1.746 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.369 -5.473 0.343 1.00 0.00 C ATOM 33 NE1 TRP A 2 6.945 -6.532 -1.582 1.00 0.00 N ATOM 34 CE2 TRP A 2 6.481 -6.354 -0.310 1.00 0.00 C ATOM 35 CE3 TRP A 2 7.117 -5.130 1.670 1.00 0.00 C ATOM 36 CZ2 TRP A 2 5.365 -6.890 0.322 1.00 0.00 C ATOM 37 CZ3 TRP A 2 6.012 -5.666 2.297 1.00 0.00 C ATOM 38 CH2 TRP A 2 5.148 -6.536 1.621 1.00 0.00 C ATOM 0 H TRP A 2 10.826 -1.818 -0.104 1.00 0.00 H new ATOM 0 HA TRP A 2 9.572 -3.322 -2.308 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.480 -4.736 -0.537 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.554 -3.866 0.669 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.683 -5.760 -2.651 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.509 -7.117 -2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.776 -4.456 2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.696 -7.561 -0.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.810 -5.410 3.327 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.290 -6.936 2.140 1.00 0.00 H new ATOM 49 N CYS A 3 7.501 -2.081 -2.182 1.00 0.00 N ATOM 50 CA CYS A 3 6.266 -1.358 -2.202 1.00 0.00 C ATOM 51 C CYS A 3 5.141 -2.287 -2.549 1.00 0.00 C ATOM 52 O CYS A 3 5.205 -3.039 -3.538 1.00 0.00 O ATOM 53 CB CYS A 3 6.318 -0.214 -3.214 1.00 0.00 C ATOM 54 SG CYS A 3 7.631 1.013 -2.903 1.00 0.00 S ATOM 0 H CYS A 3 7.738 -2.523 -3.070 1.00 0.00 H new ATOM 0 HA CYS A 3 6.101 -0.934 -1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.459 -0.633 -4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.355 0.296 -3.216 1.00 0.00 H new ATOM 59 N PHE A 4 4.127 -2.245 -1.760 1.00 0.00 N ATOM 60 CA PHE A 4 2.966 -3.039 -1.969 1.00 0.00 C ATOM 61 C PHE A 4 1.792 -2.121 -2.156 1.00 0.00 C ATOM 62 O PHE A 4 1.854 -0.938 -1.783 1.00 0.00 O ATOM 63 CB PHE A 4 2.744 -4.031 -0.804 1.00 0.00 C ATOM 64 CG PHE A 4 2.726 -3.413 0.573 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.908 -3.169 1.249 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.536 -3.089 1.192 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.903 -2.615 2.506 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.528 -2.532 2.452 1.00 0.00 C ATOM 69 CZ PHE A 4 2.714 -2.295 3.109 1.00 0.00 C ATOM 0 H PHE A 4 4.079 -1.647 -0.935 1.00 0.00 H new ATOM 0 HA PHE A 4 3.091 -3.648 -2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.798 -4.549 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.530 -4.785 -0.836 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.849 -3.418 0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.601 -3.274 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.835 -2.432 3.019 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.590 -2.281 2.925 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.708 -1.858 4.097 1.00 0.00 H new ATOM 79 N ARG A 5 0.758 -2.610 -2.747 1.00 0.00 N ATOM 80 CA ARG A 5 -0.385 -1.796 -2.964 1.00 0.00 C ATOM 81 C ARG A 5 -1.452 -2.192 -2.001 1.00 0.00 C ATOM 82 O ARG A 5 -1.753 -3.383 -1.840 1.00 0.00 O ATOM 83 CB ARG A 5 -0.870 -1.888 -4.404 1.00 0.00 C ATOM 84 CG ARG A 5 -2.020 -0.948 -4.725 1.00 0.00 C ATOM 85 CD ARG A 5 -2.352 -0.967 -6.197 1.00 0.00 C ATOM 86 NE ARG A 5 -1.235 -0.497 -7.021 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.293 -0.295 -8.337 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.437 -0.480 -8.993 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.210 0.120 -8.987 1.00 0.00 N ATOM 0 H ARG A 5 0.681 -3.568 -3.088 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.119 -0.753 -2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.037 -1.670 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.182 -2.912 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.899 -1.236 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.758 0.066 -4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.620 -1.981 -6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.225 -0.340 -6.379 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.348 -0.311 -6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.272 -0.777 -8.488 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.478 -0.325 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.659 0.282 -8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.248 0.276 -9.994 1.00 0.00 H new ATOM 103 N VAL A 6 -1.988 -1.235 -1.341 1.00 0.00 N ATOM 104 CA VAL A 6 -3.010 -1.463 -0.391 1.00 0.00 C ATOM 105 C VAL A 6 -4.298 -0.981 -0.965 1.00 0.00 C ATOM 106 O VAL A 6 -4.384 0.151 -1.421 1.00 0.00 O ATOM 107 CB VAL A 6 -2.748 -0.701 0.935 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.851 -0.961 1.949 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.409 -1.076 1.520 1.00 0.00 C ATOM 0 H VAL A 6 -1.725 -0.255 -1.447 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.040 -2.530 -0.170 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.740 0.364 0.701 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.638 -0.413 2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.806 -0.629 1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.901 -2.028 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.251 -0.527 2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.388 -2.147 1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.619 -0.825 0.812 1.00 0.00 H new ATOM 119 N CYS A 7 -5.258 -1.826 -0.996 1.00 0.00 N ATOM 120 CA CYS A 7 -6.563 -1.430 -1.360 1.00 0.00 C ATOM 121 C CYS A 7 -7.375 -1.479 -0.115 1.00 0.00 C ATOM 122 O CYS A 7 -7.610 -2.547 0.467 1.00 0.00 O ATOM 123 CB CYS A 7 -7.148 -2.311 -2.463 1.00 0.00 C ATOM 124 SG CYS A 7 -6.300 -2.145 -4.075 1.00 0.00 S ATOM 0 H CYS A 7 -5.160 -2.816 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.558 -0.425 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.102 -3.353 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.202 -2.064 -2.591 1.00 0.00 H new ATOM 129 N TYR A 8 -7.712 -0.331 0.345 1.00 0.00 N ATOM 130 CA TYR A 8 -8.408 -0.175 1.563 1.00 0.00 C ATOM 131 C TYR A 8 -9.756 0.413 1.246 1.00 0.00 C ATOM 132 O TYR A 8 -9.850 1.590 0.920 1.00 0.00 O ATOM 133 CB TYR A 8 -7.590 0.768 2.459 1.00 0.00 C ATOM 134 CG TYR A 8 -8.015 0.833 3.906 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.829 1.853 4.378 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.573 -0.118 4.807 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.186 1.916 5.709 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.927 -0.066 6.131 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.730 0.951 6.579 1.00 0.00 C ATOM 140 OH TYR A 8 -9.081 1.004 7.904 1.00 0.00 O ATOM 0 H TYR A 8 -7.505 0.548 -0.129 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.545 -1.123 2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.545 0.460 2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.642 1.773 2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.188 2.608 3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.936 -0.918 4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.818 2.716 6.066 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.575 -0.822 6.817 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.677 0.249 8.380 1.00 0.00 H new ATOM 150 N ARG A 9 -10.778 -0.439 1.230 1.00 0.00 N ATOM 151 CA ARG A 9 -12.172 -0.033 0.969 1.00 0.00 C ATOM 152 C ARG A 9 -12.337 0.498 -0.458 1.00 0.00 C ATOM 153 O ARG A 9 -13.242 1.279 -0.749 1.00 0.00 O ATOM 154 CB ARG A 9 -12.620 1.017 1.984 1.00 0.00 C ATOM 155 CG ARG A 9 -12.526 0.558 3.422 1.00 0.00 C ATOM 156 CD ARG A 9 -12.886 1.681 4.356 1.00 0.00 C ATOM 157 NE ARG A 9 -12.837 1.284 5.766 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.647 2.139 6.782 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.348 3.408 6.535 1.00 0.00 N ATOM 160 NH2 ARG A 9 -12.717 1.713 8.035 1.00 0.00 N ATOM 0 H ARG A 9 -10.670 -1.439 1.398 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.804 -0.915 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.012 1.913 1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.651 1.299 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.195 -0.287 3.585 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.515 0.210 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.203 2.515 4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.888 2.038 4.118 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.955 0.296 5.989 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.263 3.734 5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.204 4.058 7.308 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.916 0.732 8.230 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.572 2.366 8.805 1.00 0.00 H new ATOM 174 N GLY A 10 -11.481 0.044 -1.342 1.00 0.00 N ATOM 175 CA GLY A 10 -11.522 0.492 -2.709 1.00 0.00 C ATOM 176 C GLY A 10 -10.478 1.545 -2.983 1.00 0.00 C ATOM 177 O GLY A 10 -10.206 1.880 -4.132 1.00 0.00 O ATOM 0 H GLY A 10 -10.748 -0.635 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.366 -0.357 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.511 0.894 -2.931 1.00 0.00 H new ATOM 181 N ILE A 11 -9.896 2.076 -1.935 1.00 0.00 N ATOM 182 CA ILE A 11 -8.858 3.068 -2.073 1.00 0.00 C ATOM 183 C ILE A 11 -7.532 2.341 -2.218 1.00 0.00 C ATOM 184 O ILE A 11 -7.003 1.804 -1.246 1.00 0.00 O ATOM 185 CB ILE A 11 -8.803 4.026 -0.842 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.172 4.696 -0.593 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.721 5.089 -1.022 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.682 5.543 -1.746 1.00 0.00 C ATOM 0 H ILE A 11 -10.126 1.835 -0.971 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.067 3.682 -2.949 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.553 3.422 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.907 3.921 -0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.098 5.323 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.705 5.743 -0.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.750 4.605 -1.131 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.935 5.679 -1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.648 5.973 -1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.972 6.344 -1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.793 4.920 -2.634 1.00 0.00 H new ATOM 200 N CYS A 12 -7.037 2.271 -3.419 1.00 0.00 N ATOM 201 CA CYS A 12 -5.804 1.579 -3.692 1.00 0.00 C ATOM 202 C CYS A 12 -4.650 2.551 -3.790 1.00 0.00 C ATOM 203 O CYS A 12 -4.623 3.421 -4.670 1.00 0.00 O ATOM 204 CB CYS A 12 -5.918 0.749 -4.970 1.00 0.00 C ATOM 205 SG CYS A 12 -7.216 -0.539 -4.923 1.00 0.00 S ATOM 0 H CYS A 12 -7.474 2.691 -4.239 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.608 0.901 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.118 1.418 -5.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.957 0.272 -5.166 1.00 0.00 H new ATOM 210 N TYR A 13 -3.719 2.407 -2.883 1.00 0.00 N ATOM 211 CA TYR A 13 -2.559 3.256 -2.817 1.00 0.00 C ATOM 212 C TYR A 13 -1.299 2.429 -2.659 1.00 0.00 C ATOM 213 O TYR A 13 -1.359 1.261 -2.258 1.00 0.00 O ATOM 214 CB TYR A 13 -2.692 4.281 -1.677 1.00 0.00 C ATOM 215 CG TYR A 13 -2.948 3.700 -0.290 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.240 3.600 0.207 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.905 3.281 0.524 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.489 3.104 1.466 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.144 2.776 1.787 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.439 2.693 2.254 1.00 0.00 C ATOM 221 OH TYR A 13 -3.684 2.204 3.515 1.00 0.00 O ATOM 0 H TYR A 13 -3.746 1.688 -2.160 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.487 3.807 -3.755 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.779 4.875 -1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.506 4.964 -1.920 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.068 3.919 -0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.889 3.351 0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.502 3.038 1.833 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.322 2.448 2.405 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.836 1.956 3.940 1.00 0.00 H new ATOM 231 N ARG A 14 -0.174 3.021 -2.964 1.00 0.00 N ATOM 232 CA ARG A 14 1.090 2.347 -2.862 1.00 0.00 C ATOM 233 C ARG A 14 1.705 2.656 -1.517 1.00 0.00 C ATOM 234 O ARG A 14 1.909 3.826 -1.168 1.00 0.00 O ATOM 235 CB ARG A 14 2.041 2.804 -3.968 1.00 0.00 C ATOM 236 CG ARG A 14 3.351 2.040 -4.022 1.00 0.00 C ATOM 237 CD ARG A 14 4.347 2.708 -4.959 1.00 0.00 C ATOM 238 NE ARG A 14 3.828 2.890 -6.319 1.00 0.00 N ATOM 239 CZ ARG A 14 4.501 3.474 -7.321 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.751 3.897 -7.136 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.919 3.633 -8.504 1.00 0.00 N ATOM 0 H ARG A 14 -0.110 3.985 -3.290 1.00 0.00 H new ATOM 0 HA ARG A 14 0.926 1.275 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.536 2.704 -4.929 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.257 3.863 -3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.778 1.976 -3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.165 1.019 -4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.626 3.679 -4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.256 2.107 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 14 2.888 2.548 -6.517 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.201 3.777 -6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.258 4.341 -7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.962 3.311 -8.649 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.429 4.077 -9.268 1.00 0.00 H new ATOM 255 N LYS A 15 1.991 1.645 -0.774 1.00 0.00 N ATOM 256 CA LYS A 15 2.593 1.805 0.510 1.00 0.00 C ATOM 257 C LYS A 15 3.940 1.110 0.472 1.00 0.00 C ATOM 258 O LYS A 15 4.029 -0.074 0.143 1.00 0.00 O ATOM 259 CB LYS A 15 1.687 1.204 1.590 1.00 0.00 C ATOM 260 CG LYS A 15 2.133 1.469 3.018 1.00 0.00 C ATOM 261 CD LYS A 15 1.181 0.822 4.012 1.00 0.00 C ATOM 262 CE LYS A 15 1.608 1.080 5.443 1.00 0.00 C ATOM 263 NZ LYS A 15 0.763 0.355 6.416 1.00 0.00 N ATOM 0 H LYS A 15 1.814 0.676 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 15 2.729 2.859 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.680 1.599 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.629 0.126 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.140 1.080 3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.177 2.543 3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.174 1.209 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.141 -0.252 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.647 0.778 5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.560 2.149 5.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.091 0.561 7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.226 0.661 6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.829 -0.668 6.239 1.00 0.00 H new ATOM 277 N CYS A 16 4.975 1.838 0.730 1.00 0.00 N ATOM 278 CA CYS A 16 6.295 1.274 0.710 1.00 0.00 C ATOM 279 C CYS A 16 6.790 1.087 2.125 1.00 0.00 C ATOM 280 O CYS A 16 6.658 1.989 2.968 1.00 0.00 O ATOM 281 CB CYS A 16 7.243 2.150 -0.101 1.00 0.00 C ATOM 282 SG CYS A 16 6.700 2.457 -1.826 1.00 0.00 S ATOM 0 H CYS A 16 4.938 2.831 0.959 1.00 0.00 H new ATOM 0 HA CYS A 16 6.260 0.298 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.358 3.108 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.226 1.680 -0.120 1.00 0.00 H new ATOM 287 N ARG A 17 7.324 -0.074 2.397 1.00 0.00 N ATOM 288 CA ARG A 17 7.786 -0.407 3.720 1.00 0.00 C ATOM 289 C ARG A 17 9.097 -1.185 3.594 1.00 0.00 C ATOM 290 O ARG A 17 10.180 -0.606 3.633 1.00 0.00 O ATOM 291 CB ARG A 17 6.705 -1.234 4.452 1.00 0.00 C ATOM 292 CG ARG A 17 6.951 -1.460 5.937 1.00 0.00 C ATOM 293 CD ARG A 17 6.853 -0.165 6.729 1.00 0.00 C ATOM 294 NE ARG A 17 7.045 -0.390 8.169 1.00 0.00 N ATOM 295 CZ ARG A 17 6.457 0.313 9.150 1.00 0.00 C ATOM 296 NH1 ARG A 17 5.625 1.315 8.861 1.00 0.00 N ATOM 297 NH2 ARG A 17 6.705 0.010 10.419 1.00 0.00 N ATOM 0 H ARG A 17 7.451 -0.816 1.709 1.00 0.00 H new ATOM 0 HA ARG A 17 7.967 0.495 4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.745 -0.732 4.332 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.621 -2.205 3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.225 -2.177 6.321 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.938 -1.899 6.079 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.602 0.539 6.368 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.878 0.292 6.559 1.00 0.00 H new ATOM 0 HE ARG A 17 7.677 -1.142 8.445 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.431 1.552 7.888 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.183 1.844 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.341 -0.755 10.646 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.260 0.542 11.167 1.00 0.00 H new HETATM 311 N NH2 A 18 9.003 -2.479 3.378 1.00 0.00 N TER 314 NH2 A 18