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+ 165:sc= -1.53 (180deg=-2.25) USER MOD Single : A 1 LYS NZ :NH3+ 156:sc= -0.649 (180deg=-1.44!) 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 -3.712 3.870 5.818 1.00 0.00 N ATOM 2 CA LYS A 1 -4.513 2.794 6.457 1.00 0.00 C ATOM 3 C LYS A 1 -4.063 1.415 5.985 1.00 0.00 C ATOM 4 O LYS A 1 -3.001 1.272 5.378 1.00 0.00 O ATOM 5 CB LYS A 1 -5.991 3.017 6.122 1.00 0.00 C ATOM 6 CG LYS A 1 -6.918 2.868 7.318 1.00 0.00 C ATOM 7 CD LYS A 1 -6.668 3.950 8.356 1.00 0.00 C ATOM 8 CE LYS A 1 -6.746 3.394 9.768 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.889 2.188 9.939 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.190 4.784 5.951 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.769 3.906 6.254 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.616 3.674 4.801 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.366 2.833 7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.112 4.015 5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.291 2.308 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.955 2.915 6.984 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.774 1.887 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.686 4.393 8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.402 4.747 8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.438 4.162 10.478 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.780 3.140 10.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.641 2.078 10.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.406 1.346 9.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.020 2.297 9.378 1.00 0.00 H new ATOM 25 N TRP A 2 -4.880 0.403 6.267 1.00 0.00 N ATOM 26 CA TRP A 2 -4.578 -0.977 5.877 1.00 0.00 C ATOM 27 C TRP A 2 -3.113 -1.316 6.148 1.00 0.00 C ATOM 28 O TRP A 2 -2.431 -0.609 6.890 1.00 0.00 O ATOM 29 CB TRP A 2 -4.900 -1.199 4.396 1.00 0.00 C ATOM 30 CG TRP A 2 -6.079 -0.412 3.914 1.00 0.00 C ATOM 31 CD1 TRP A 2 -6.047 0.770 3.233 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.462 -0.748 4.075 1.00 0.00 C ATOM 33 NE1 TRP A 2 -7.326 1.191 2.960 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.213 0.276 3.466 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.138 -1.814 4.672 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.605 0.264 3.439 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.521 -1.825 4.646 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.241 -0.792 4.032 1.00 0.00 C ATOM 0 H TRP A 2 -5.762 0.511 6.767 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.202 -1.638 6.479 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.028 -0.933 3.799 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -5.089 -2.259 4.229 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.148 1.297 2.950 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.575 2.045 2.462 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.591 -2.616 5.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.162 1.060 2.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.054 -2.643 5.107 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.320 -0.830 4.027 1.00 0.00 H new ATOM 49 N CYS A 3 -2.629 -2.394 5.535 1.00 0.00 N ATOM 50 CA CYS A 3 -1.237 -2.803 5.713 1.00 0.00 C ATOM 51 C CYS A 3 -0.306 -1.801 5.043 1.00 0.00 C ATOM 52 O CYS A 3 0.594 -1.253 5.677 1.00 0.00 O ATOM 53 CB CYS A 3 -0.982 -4.213 5.151 1.00 0.00 C ATOM 54 SG CYS A 3 -1.948 -4.646 3.662 1.00 0.00 S ATOM 0 H CYS A 3 -3.173 -2.995 4.916 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.034 -2.828 6.784 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.078 -4.306 4.916 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.201 -4.942 5.931 1.00 0.00 H new ATOM 59 N PHE A 4 -0.539 -1.565 3.759 1.00 0.00 N ATOM 60 CA PHE A 4 0.266 -0.624 2.990 1.00 0.00 C ATOM 61 C PHE A 4 -0.614 0.174 2.043 1.00 0.00 C ATOM 62 O PHE A 4 -0.662 1.404 2.098 1.00 0.00 O ATOM 63 CB PHE A 4 1.336 -1.372 2.193 1.00 0.00 C ATOM 64 CG PHE A 4 2.723 -1.232 2.752 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.021 -1.689 4.026 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.728 -0.647 1.999 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.296 -1.564 4.540 1.00 0.00 C ATOM 68 CE2 PHE A 4 5.006 -0.521 2.511 1.00 0.00 C ATOM 69 CZ PHE A 4 5.290 -0.980 3.782 1.00 0.00 C ATOM 0 H PHE A 4 -1.283 -2.015 3.225 1.00 0.00 H new ATOM 0 HA PHE A 4 0.752 0.062 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.075 -2.430 2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.331 -1.007 1.166 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.247 -2.148 4.623 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.511 -0.287 1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.515 -1.923 5.535 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.783 -0.063 1.916 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.288 -0.882 4.182 1.00 0.00 H new ATOM 79 N ARG A 5 -1.307 -0.546 1.176 1.00 0.00 N ATOM 80 CA ARG A 5 -2.198 0.065 0.196 1.00 0.00 C ATOM 81 C ARG A 5 -1.508 1.224 -0.515 1.00 0.00 C ATOM 82 O ARG A 5 -1.516 2.355 -0.030 1.00 0.00 O ATOM 83 CB ARG A 5 -3.482 0.550 0.871 1.00 0.00 C ATOM 84 CG ARG A 5 -4.735 -0.147 0.363 1.00 0.00 C ATOM 85 CD ARG A 5 -4.865 -0.035 -1.148 1.00 0.00 C ATOM 86 NE ARG A 5 -4.526 -1.289 -1.819 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.475 -1.432 -3.141 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.741 -0.405 -3.938 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.161 -2.606 -3.668 1.00 0.00 N ATOM 0 H ARG A 5 -1.270 -1.564 1.129 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.455 -0.691 -0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.399 0.393 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.583 1.624 0.712 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.709 -1.198 0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.613 0.291 0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.885 0.250 -1.404 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.212 0.759 -1.511 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.316 -2.102 -1.240 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.986 0.501 -3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.700 -0.521 -4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.958 -3.400 -3.061 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.122 -2.716 -4.681 1.00 0.00 H new ATOM 103 N VAL A 6 -0.906 0.934 -1.662 1.00 0.00 N ATOM 104 CA VAL A 6 -0.207 1.957 -2.430 1.00 0.00 C ATOM 105 C VAL A 6 -1.122 3.137 -2.732 1.00 0.00 C ATOM 106 O VAL A 6 -2.247 3.194 -2.239 1.00 0.00 O ATOM 107 CB VAL A 6 0.378 1.400 -3.743 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.730 0.754 -3.479 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.580 0.408 -4.390 1.00 0.00 C ATOM 0 H VAL A 6 -0.888 0.003 -2.079 1.00 0.00 H new ATOM 0 HA VAL A 6 0.622 2.299 -1.811 1.00 0.00 H new ATOM 0 HB VAL A 6 0.517 2.228 -4.439 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.135 0.364 -4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.414 1.497 -3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.610 -0.062 -2.766 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.143 0.030 -5.314 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.759 -0.423 -3.707 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.524 0.906 -4.612 1.00 0.00 H new ATOM 119 N CYS A 7 -0.614 4.080 -3.530 1.00 0.00 N ATOM 120 CA CYS A 7 -1.337 5.297 -3.910 1.00 0.00 C ATOM 121 C CYS A 7 -2.723 5.377 -3.282 1.00 0.00 C ATOM 122 O CYS A 7 -3.742 5.221 -3.955 1.00 0.00 O ATOM 123 CB CYS A 7 -1.414 5.409 -5.430 1.00 0.00 C ATOM 124 SG CYS A 7 0.214 5.647 -6.222 1.00 0.00 S ATOM 0 H CYS A 7 0.320 4.020 -3.935 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.775 6.145 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.876 4.507 -5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.063 6.244 -5.693 1.00 0.00 H new ATOM 129 N TYR A 8 -2.734 5.624 -1.978 1.00 0.00 N ATOM 130 CA TYR A 8 -3.968 5.735 -1.215 1.00 0.00 C ATOM 131 C TYR A 8 -3.653 5.965 0.260 1.00 0.00 C ATOM 132 O TYR A 8 -2.520 6.304 0.607 1.00 0.00 O ATOM 133 CB TYR A 8 -4.822 4.473 -1.384 1.00 0.00 C ATOM 134 CG TYR A 8 -6.268 4.759 -1.734 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.897 5.917 -1.293 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.001 3.868 -2.507 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.216 6.178 -1.612 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.322 4.122 -2.831 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.923 5.279 -2.379 1.00 0.00 C ATOM 140 OH TYR A 8 -10.238 5.535 -2.701 1.00 0.00 O ATOM 0 H TYR A 8 -1.889 5.753 -1.422 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.534 6.587 -1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.385 3.851 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.788 3.896 -0.460 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.346 6.625 -0.691 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.532 2.962 -2.861 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.690 7.083 -1.261 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.879 3.420 -3.433 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.590 4.802 -3.248 1.00 0.00 H new ATOM 150 N ARG A 9 -4.666 5.781 1.113 1.00 0.00 N ATOM 151 CA ARG A 9 -4.536 5.965 2.566 1.00 0.00 C ATOM 152 C ARG A 9 -3.078 5.961 3.030 1.00 0.00 C ATOM 153 O ARG A 9 -2.559 4.935 3.470 1.00 0.00 O ATOM 154 CB ARG A 9 -5.315 4.872 3.306 1.00 0.00 C ATOM 155 CG ARG A 9 -6.810 4.891 3.028 1.00 0.00 C ATOM 156 CD ARG A 9 -7.529 5.905 3.902 1.00 0.00 C ATOM 157 NE ARG A 9 -8.244 5.268 5.005 1.00 0.00 N ATOM 158 CZ ARG A 9 -9.267 4.432 4.840 1.00 0.00 C ATOM 159 NH1 ARG A 9 -9.698 4.132 3.622 1.00 0.00 N ATOM 160 NH2 ARG A 9 -9.861 3.898 5.897 1.00 0.00 N ATOM 0 H ARG A 9 -5.601 5.500 0.817 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.951 6.945 2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.914 3.898 3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.152 4.985 4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.982 5.128 1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.226 3.899 3.203 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.806 6.616 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.233 6.473 3.294 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.942 5.476 5.957 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.245 4.542 2.805 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.482 3.491 3.502 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.534 4.128 6.836 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.645 3.257 5.772 1.00 0.00 H new ATOM 174 N GLY A 10 -2.427 7.117 2.930 1.00 0.00 N ATOM 175 CA GLY A 10 -1.041 7.227 3.344 1.00 0.00 C ATOM 176 C GLY A 10 -0.127 7.744 2.244 1.00 0.00 C ATOM 177 O GLY A 10 0.252 8.913 2.247 1.00 0.00 O ATOM 0 H GLY A 10 -2.836 7.979 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.977 7.894 4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.688 6.249 3.672 1.00 0.00 H new ATOM 181 N ILE A 11 0.229 6.863 1.308 1.00 0.00 N ATOM 182 CA ILE A 11 1.115 7.220 0.197 1.00 0.00 C ATOM 183 C ILE A 11 1.170 6.090 -0.831 1.00 0.00 C ATOM 184 O ILE A 11 0.438 5.107 -0.716 1.00 0.00 O ATOM 185 CB ILE A 11 2.555 7.508 0.684 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.978 6.495 1.757 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.668 8.929 1.215 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.380 5.953 1.560 1.00 0.00 C ATOM 0 H ILE A 11 -0.084 5.892 1.297 1.00 0.00 H new ATOM 0 HA ILE A 11 0.705 8.122 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 11 3.229 7.406 -0.167 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.915 6.968 2.737 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.273 5.664 1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.688 9.111 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.416 9.634 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.981 9.061 2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.611 5.243 2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.443 5.450 0.595 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.095 6.775 1.589 1.00 0.00 H new ATOM 200 N CYS A 12 2.052 6.220 -1.824 1.00 0.00 N ATOM 201 CA CYS A 12 2.197 5.181 -2.839 1.00 0.00 C ATOM 202 C CYS A 12 3.291 4.208 -2.440 1.00 0.00 C ATOM 203 O CYS A 12 4.388 4.228 -3.001 1.00 0.00 O ATOM 204 CB CYS A 12 2.519 5.765 -4.221 1.00 0.00 C ATOM 205 SG CYS A 12 1.224 6.844 -4.922 1.00 0.00 S ATOM 0 H CYS A 12 2.668 7.024 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 12 1.241 4.662 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.446 6.333 -4.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.700 4.943 -4.913 1.00 0.00 H new ATOM 210 N TYR A 13 2.999 3.360 -1.464 1.00 0.00 N ATOM 211 CA TYR A 13 3.977 2.393 -1.001 1.00 0.00 C ATOM 212 C TYR A 13 3.573 0.967 -1.342 1.00 0.00 C ATOM 213 O TYR A 13 2.633 0.417 -0.767 1.00 0.00 O ATOM 214 CB TYR A 13 4.206 2.525 0.497 1.00 0.00 C ATOM 215 CG TYR A 13 5.625 2.216 0.877 1.00 0.00 C ATOM 216 CD1 TYR A 13 6.380 1.341 0.109 1.00 0.00 C ATOM 217 CD2 TYR A 13 6.208 2.800 1.986 1.00 0.00 C ATOM 218 CE1 TYR A 13 7.690 1.054 0.443 1.00 0.00 C ATOM 219 CE2 TYR A 13 7.515 2.523 2.330 1.00 0.00 C ATOM 220 CZ TYR A 13 8.253 1.649 1.556 1.00 0.00 C ATOM 221 OH TYR A 13 9.555 1.367 1.895 1.00 0.00 O ATOM 0 H TYR A 13 2.100 3.323 -0.983 1.00 0.00 H new ATOM 0 HA TYR A 13 4.909 2.611 -1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.958 3.538 0.814 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.533 1.851 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.938 0.878 -0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.632 3.483 2.592 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.269 0.371 -0.161 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.958 2.987 3.199 1.00 0.00 H new ATOM 0 HH TYR A 13 9.799 1.867 2.702 1.00 0.00 H new ATOM 231 N ARG A 14 4.296 0.382 -2.291 1.00 0.00 N ATOM 232 CA ARG A 14 4.039 -0.980 -2.747 1.00 0.00 C ATOM 233 C ARG A 14 4.557 -2.007 -1.742 1.00 0.00 C ATOM 234 O ARG A 14 5.754 -2.291 -1.683 1.00 0.00 O ATOM 235 CB ARG A 14 4.684 -1.197 -4.119 1.00 0.00 C ATOM 236 CG ARG A 14 4.687 0.051 -5.001 1.00 0.00 C ATOM 237 CD ARG A 14 4.543 -0.307 -6.473 1.00 0.00 C ATOM 238 NE ARG A 14 4.493 0.880 -7.322 1.00 0.00 N ATOM 239 CZ ARG A 14 4.771 0.874 -8.624 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.116 -0.255 -9.233 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.702 1.999 -9.323 1.00 0.00 N ATOM 0 H ARG A 14 5.076 0.838 -2.765 1.00 0.00 H new ATOM 0 HA ARG A 14 2.961 -1.117 -2.833 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.711 -1.534 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.154 -1.996 -4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.871 0.710 -4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.614 0.603 -4.849 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.380 -0.935 -6.777 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.636 -0.894 -6.616 1.00 0.00 H new ATOM 0 HE ARG A 14 4.229 1.767 -6.892 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.169 -1.125 -8.703 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.328 -0.252 -10.231 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.436 2.870 -8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.915 1.994 -10.320 1.00 0.00 H new ATOM 255 N ARG A 15 3.636 -2.559 -0.951 1.00 0.00 N ATOM 256 CA ARG A 15 3.973 -3.557 0.063 1.00 0.00 C ATOM 257 C ARG A 15 2.763 -3.822 0.967 1.00 0.00 C ATOM 258 O ARG A 15 1.628 -3.570 0.570 1.00 0.00 O ATOM 259 CB ARG A 15 5.177 -3.087 0.893 1.00 0.00 C ATOM 260 CG ARG A 15 6.389 -4.003 0.790 1.00 0.00 C ATOM 261 CD ARG A 15 6.017 -5.466 0.991 1.00 0.00 C ATOM 262 NE ARG A 15 6.705 -6.053 2.139 1.00 0.00 N ATOM 263 CZ ARG A 15 6.395 -7.237 2.662 1.00 0.00 C ATOM 264 NH1 ARG A 15 5.410 -7.961 2.145 1.00 0.00 N ATOM 265 NH2 ARG A 15 7.070 -7.698 3.704 1.00 0.00 N ATOM 0 H ARG A 15 2.643 -2.329 -0.995 1.00 0.00 H new ATOM 0 HA ARG A 15 4.242 -4.488 -0.435 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.461 -2.086 0.569 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.878 -3.011 1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.856 -3.879 -0.187 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.128 -3.711 1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.939 -5.550 1.132 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.266 -6.030 0.092 1.00 0.00 H new ATOM 0 HE ARG A 15 7.467 -5.525 2.564 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.886 -7.611 1.343 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.177 -8.868 2.550 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.828 -7.146 4.106 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.832 -8.605 4.105 1.00 0.00 H new ATOM 279 N CYS A 16 3.011 -4.327 2.181 1.00 0.00 N ATOM 280 CA CYS A 16 1.941 -4.613 3.142 1.00 0.00 C ATOM 281 C CYS A 16 2.472 -5.422 4.321 1.00 0.00 C ATOM 282 O CYS A 16 1.974 -5.309 5.441 1.00 0.00 O ATOM 283 CB CYS A 16 0.778 -5.361 2.475 1.00 0.00 C ATOM 284 SG CYS A 16 -0.673 -4.316 2.113 1.00 0.00 S ATOM 0 H CYS A 16 3.947 -4.546 2.521 1.00 0.00 H new ATOM 0 HA CYS A 16 1.569 -3.657 3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.132 -5.806 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.469 -6.181 3.123 1.00 0.00 H new ATOM 289 N ARG A 17 3.488 -6.232 4.061 1.00 0.00 N ATOM 290 CA ARG A 17 4.095 -7.059 5.098 1.00 0.00 C ATOM 291 C ARG A 17 3.057 -7.973 5.743 1.00 0.00 C ATOM 292 O ARG A 17 2.938 -9.135 5.304 1.00 0.00 O ATOM 293 CB ARG A 17 4.755 -6.176 6.162 1.00 0.00 C ATOM 294 CG ARG A 17 6.243 -6.435 6.332 1.00 0.00 C ATOM 295 CD ARG A 17 6.731 -6.010 7.708 1.00 0.00 C ATOM 296 NE ARG A 17 7.459 -7.083 8.385 1.00 0.00 N ATOM 297 CZ ARG A 17 6.870 -8.109 8.992 1.00 0.00 C ATOM 298 NH1 ARG A 17 5.547 -8.207 9.014 1.00 0.00 N ATOM 299 NH2 ARG A 17 7.607 -9.041 9.580 1.00 0.00 N ATOM 300 OXT ARG A 17 2.374 -7.519 6.686 1.00 0.00 O ATOM 0 H ARG A 17 3.911 -6.335 3.139 1.00 0.00 H new ATOM 0 HA ARG A 17 4.858 -7.683 4.632 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.605 -5.129 5.897 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.255 -6.338 7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.448 -7.495 6.184 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.797 -5.893 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.378 -5.138 7.610 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.879 -5.708 8.318 1.00 0.00 H new ATOM 0 HE ARG A 17 8.478 -7.042 8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.975 -7.493 8.563 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.102 -8.997 9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.624 -8.970 9.566 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.157 -9.829 10.046 1.00 0.00 H new TER 314 ARG A 17