USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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+ -109:sc= -5.42! (180deg=-8.46!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -86:sc= 0.807 USER MOD Single : A 7 TYR OH : rot 180:sc= -1.02 USER MOD Single : A 8 TYR OH : rot -126:sc= 0.00437 USER MOD Single : A 12 TYR OH : rot 158:sc= 0.0525 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.722 4.231 -2.352 1.00 0.00 N ATOM 2 CA LYS A 1 -0.892 3.391 -1.145 1.00 0.00 C ATOM 3 C LYS A 1 -2.345 3.311 -0.739 1.00 0.00 C ATOM 4 O LYS A 1 -2.774 3.990 0.194 1.00 0.00 O ATOM 5 CB LYS A 1 -0.043 3.975 -0.011 1.00 0.00 C ATOM 6 CG LYS A 1 0.531 2.948 0.952 1.00 0.00 C ATOM 7 CD LYS A 1 2.025 2.756 0.745 1.00 0.00 C ATOM 8 CE LYS A 1 2.754 2.589 2.068 1.00 0.00 C ATOM 9 NZ LYS A 1 4.076 1.928 1.895 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.476 3.628 -3.163 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.609 4.735 -2.552 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.039 4.921 -2.190 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.560 2.376 -1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.779 4.542 -0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.653 4.680 0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.344 3.266 1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.019 1.995 0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.197 1.879 0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.432 3.614 0.210 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.895 3.566 2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.140 1.999 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.540 1.833 2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.941 0.985 1.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.672 2.503 1.266 1.00 0.00 H new ATOM 25 N TRP A 2 -3.091 2.473 -1.459 1.00 0.00 N ATOM 26 CA TRP A 2 -4.495 2.259 -1.215 1.00 0.00 C ATOM 27 C TRP A 2 -5.333 3.171 -2.112 1.00 0.00 C ATOM 28 O TRP A 2 -5.733 2.807 -3.220 1.00 0.00 O ATOM 29 CB TRP A 2 -4.781 2.509 0.273 1.00 0.00 C ATOM 30 CG TRP A 2 -5.778 1.599 0.858 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.698 0.951 2.045 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.022 1.259 0.285 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.836 0.233 2.255 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.672 0.397 1.176 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.643 1.612 -0.898 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.938 -0.122 0.905 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.877 1.115 -1.172 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.529 0.251 -0.277 1.00 0.00 C ATOM 0 H TRP A 2 -2.722 1.923 -2.234 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.767 1.231 -1.456 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.849 2.416 0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -5.126 3.536 0.397 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.858 0.997 2.723 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.036 -0.334 3.079 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.153 2.275 -1.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.433 -0.789 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.366 1.389 -2.095 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.511 -0.126 -0.522 1.00 0.00 H new ATOM 49 N TYR A 3 -5.586 4.339 -1.589 1.00 0.00 N ATOM 50 CA TYR A 3 -6.365 5.376 -2.211 1.00 0.00 C ATOM 51 C TYR A 3 -5.912 6.765 -1.740 1.00 0.00 C ATOM 52 O TYR A 3 -5.244 7.492 -2.474 1.00 0.00 O ATOM 53 CB TYR A 3 -7.845 5.195 -1.884 1.00 0.00 C ATOM 54 CG TYR A 3 -8.188 4.460 -0.590 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.266 4.286 0.436 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.460 3.926 -0.411 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.592 3.604 1.589 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.795 3.242 0.743 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.856 3.078 1.739 1.00 0.00 C ATOM 60 OH TYR A 3 -9.185 2.398 2.888 1.00 0.00 O ATOM 0 H TYR A 3 -5.236 4.608 -0.669 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.215 5.302 -3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.306 6.182 -1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.311 4.659 -2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.272 4.694 0.327 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.200 4.048 -1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.858 3.483 2.372 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.789 2.838 0.864 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.918 1.459 2.800 1.00 0.00 H new ATOM 70 N PHE A 4 -6.311 7.132 -0.517 1.00 0.00 N ATOM 71 CA PHE A 4 -5.982 8.438 0.054 1.00 0.00 C ATOM 72 C PHE A 4 -4.504 8.795 -0.110 1.00 0.00 C ATOM 73 O PHE A 4 -4.147 9.972 -0.114 1.00 0.00 O ATOM 74 CB PHE A 4 -6.400 8.511 1.536 1.00 0.00 C ATOM 75 CG PHE A 4 -5.771 7.477 2.442 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.298 6.196 2.534 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.663 7.793 3.212 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.729 5.248 3.380 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.093 6.854 4.055 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.627 5.583 4.137 1.00 0.00 C ATOM 0 H PHE A 4 -6.866 6.537 0.098 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.551 9.179 -0.507 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.152 9.502 1.917 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.484 8.409 1.595 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -7.161 5.931 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.239 8.784 3.154 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.149 4.255 3.443 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.230 7.116 4.649 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.181 4.851 4.794 1.00 0.00 H new ATOM 90 N ARG A 5 -3.647 7.788 -0.245 1.00 0.00 N ATOM 91 CA ARG A 5 -2.212 8.028 -0.410 1.00 0.00 C ATOM 92 C ARG A 5 -1.809 7.947 -1.869 1.00 0.00 C ATOM 93 O ARG A 5 -1.034 8.773 -2.353 1.00 0.00 O ATOM 94 CB ARG A 5 -1.414 7.037 0.423 1.00 0.00 C ATOM 95 CG ARG A 5 -1.931 6.899 1.841 1.00 0.00 C ATOM 96 CD ARG A 5 -1.588 8.128 2.672 1.00 0.00 C ATOM 97 NE ARG A 5 -2.227 9.343 2.164 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.951 10.565 2.614 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.057 10.740 3.579 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.571 11.618 2.098 1.00 0.00 N ATOM 0 H ARG A 5 -3.915 6.804 -0.244 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.992 9.036 -0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.438 6.061 -0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.371 7.353 0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.012 6.757 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.500 6.011 2.304 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.897 7.963 3.704 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.507 8.266 2.681 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.923 9.248 1.424 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.576 9.935 3.981 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.851 11.679 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.260 11.492 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.359 12.554 2.443 1.00 0.00 H new ATOM 114 N VAL A 6 -2.363 6.971 -2.576 1.00 0.00 N ATOM 115 CA VAL A 6 -2.093 6.804 -4.001 1.00 0.00 C ATOM 116 C VAL A 6 -0.599 7.007 -4.333 1.00 0.00 C ATOM 117 O VAL A 6 -0.238 7.410 -5.437 1.00 0.00 O ATOM 118 CB VAL A 6 -2.998 7.774 -4.815 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.141 9.115 -4.099 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.502 7.969 -6.243 1.00 0.00 C ATOM 0 H VAL A 6 -3.004 6.280 -2.186 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.331 5.778 -4.282 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.982 7.310 -4.882 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.778 9.776 -4.687 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.589 8.958 -3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.158 9.570 -3.980 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.167 8.654 -6.769 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.494 8.384 -6.225 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.489 7.008 -6.758 1.00 0.00 H new ATOM 130 N TYR A 7 0.268 6.711 -3.365 1.00 0.00 N ATOM 131 CA TYR A 7 1.713 6.853 -3.559 1.00 0.00 C ATOM 132 C TYR A 7 2.440 5.506 -3.437 1.00 0.00 C ATOM 133 O TYR A 7 3.610 5.462 -3.058 1.00 0.00 O ATOM 134 CB TYR A 7 2.292 7.864 -2.553 1.00 0.00 C ATOM 135 CG TYR A 7 2.600 7.288 -1.181 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.634 6.604 -0.456 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.860 7.436 -0.613 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.910 6.082 0.797 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.145 6.916 0.637 1.00 0.00 C ATOM 140 CZ TYR A 7 3.166 6.241 1.337 1.00 0.00 C ATOM 141 OH TYR A 7 3.449 5.725 2.582 1.00 0.00 O ATOM 0 H TYR A 7 -0.002 6.373 -2.442 1.00 0.00 H new ATOM 0 HA TYR A 7 1.873 7.224 -4.571 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.207 8.286 -2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.586 8.686 -2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.648 6.476 -0.877 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.629 7.965 -1.156 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.145 5.554 1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.130 7.038 1.063 1.00 0.00 H new ATOM 0 HH TYR A 7 4.380 5.924 2.815 1.00 0.00 H new ATOM 151 N TYR A 8 1.744 4.413 -3.751 1.00 0.00 N ATOM 152 CA TYR A 8 2.329 3.080 -3.663 1.00 0.00 C ATOM 153 C TYR A 8 1.800 2.171 -4.774 1.00 0.00 C ATOM 154 O TYR A 8 2.470 1.952 -5.784 1.00 0.00 O ATOM 155 CB TYR A 8 2.034 2.493 -2.267 1.00 0.00 C ATOM 156 CG TYR A 8 1.682 1.004 -2.220 1.00 0.00 C ATOM 157 CD1 TYR A 8 2.283 0.100 -3.084 1.00 0.00 C ATOM 158 CD2 TYR A 8 0.732 0.506 -1.320 1.00 0.00 C ATOM 159 CE1 TYR A 8 1.966 -1.238 -3.052 1.00 0.00 C ATOM 160 CE2 TYR A 8 0.416 -0.823 -1.283 1.00 0.00 C ATOM 161 CZ TYR A 8 1.035 -1.701 -2.146 1.00 0.00 C ATOM 162 OH TYR A 8 0.715 -3.038 -2.113 1.00 0.00 O ATOM 0 H TYR A 8 0.775 4.427 -4.068 1.00 0.00 H new ATOM 0 HA TYR A 8 3.408 3.150 -3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.906 2.659 -1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.210 3.054 -1.827 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.014 0.454 -3.796 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.239 1.186 -0.641 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.445 -1.924 -3.735 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.318 -1.185 -0.578 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.255 -3.144 -2.201 1.00 0.00 H new ATOM 172 N ARG A 9 0.609 1.623 -4.564 1.00 0.00 N ATOM 173 CA ARG A 9 -0.001 0.715 -5.518 1.00 0.00 C ATOM 174 C ARG A 9 -1.409 0.369 -5.077 1.00 0.00 C ATOM 175 O ARG A 9 -2.391 0.729 -5.726 1.00 0.00 O ATOM 176 CB ARG A 9 0.827 -0.560 -5.652 1.00 0.00 C ATOM 177 CG ARG A 9 0.677 -1.240 -7.000 1.00 0.00 C ATOM 178 CD ARG A 9 -0.605 -2.053 -7.066 1.00 0.00 C ATOM 179 NE ARG A 9 -1.426 -1.692 -8.220 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.266 -2.210 -9.437 1.00 0.00 C ATOM 181 NH1 ARG A 9 -0.316 -3.108 -9.666 1.00 0.00 N ATOM 182 NH2 ARG A 9 -2.060 -1.828 -10.427 1.00 0.00 N ATOM 0 H ARG A 9 0.045 1.796 -3.732 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.039 1.209 -6.489 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.878 -0.320 -5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.535 -1.258 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.676 -0.490 -7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.533 -1.891 -7.179 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.359 -3.114 -7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.178 -1.900 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.165 -1.002 -8.086 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.298 -3.406 -8.908 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.200 -3.500 -10.600 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.792 -1.138 -10.257 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.939 -2.223 -11.359 1.00 0.00 H new ATOM 196 N GLY A 10 -1.490 -0.321 -3.952 1.00 0.00 N ATOM 197 CA GLY A 10 -2.765 -0.703 -3.403 1.00 0.00 C ATOM 198 C GLY A 10 -2.613 -1.609 -2.208 1.00 0.00 C ATOM 199 O GLY A 10 -2.593 -2.833 -2.328 1.00 0.00 O ATOM 0 H GLY A 10 -0.684 -0.625 -3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.318 0.190 -3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.354 -1.208 -4.169 1.00 0.00 H new ATOM 203 N ILE A 11 -2.488 -0.981 -1.058 1.00 0.00 N ATOM 204 CA ILE A 11 -2.310 -1.685 0.205 1.00 0.00 C ATOM 205 C ILE A 11 -3.471 -2.619 0.498 1.00 0.00 C ATOM 206 O ILE A 11 -3.262 -3.716 1.008 1.00 0.00 O ATOM 207 CB ILE A 11 -2.144 -0.704 1.388 1.00 0.00 C ATOM 208 CG1 ILE A 11 -2.257 0.743 0.926 1.00 0.00 C ATOM 209 CG2 ILE A 11 -0.835 -0.954 2.116 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.093 1.758 2.033 1.00 0.00 C ATOM 0 H ILE A 11 -2.506 0.035 -0.967 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.399 -2.273 0.098 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.957 -0.884 2.092 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.502 0.929 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.229 0.888 0.456 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.740 -0.252 2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.822 -1.974 2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.003 -0.816 1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.187 2.763 1.622 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.864 1.601 2.788 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.110 1.643 2.489 1.00 0.00 H new ATOM 222 N TYR A 12 -4.690 -2.168 0.186 1.00 0.00 N ATOM 223 CA TYR A 12 -5.912 -2.938 0.416 1.00 0.00 C ATOM 224 C TYR A 12 -5.797 -3.855 1.641 1.00 0.00 C ATOM 225 O TYR A 12 -6.327 -4.966 1.671 1.00 0.00 O ATOM 226 CB TYR A 12 -6.327 -3.667 -0.882 1.00 0.00 C ATOM 227 CG TYR A 12 -5.877 -5.097 -1.006 1.00 0.00 C ATOM 228 CD1 TYR A 12 -4.811 -5.551 -0.278 1.00 0.00 C ATOM 229 CD2 TYR A 12 -6.513 -5.976 -1.865 1.00 0.00 C ATOM 230 CE1 TYR A 12 -4.368 -6.853 -0.381 1.00 0.00 C ATOM 231 CE2 TYR A 12 -6.085 -7.285 -1.988 1.00 0.00 C ATOM 232 CZ TYR A 12 -5.009 -7.721 -1.242 1.00 0.00 C ATOM 233 OH TYR A 12 -4.574 -9.021 -1.356 1.00 0.00 O ATOM 0 H TYR A 12 -4.855 -1.254 -0.235 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.722 -2.253 0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.414 -3.641 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -5.934 -3.108 -1.731 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.304 -4.873 0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.356 -5.635 -2.448 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.527 -7.190 0.207 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.589 -7.961 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.300 -9.579 -1.705 1.00 0.00 H new ATOM 243 N TYR A 13 -5.086 -3.351 2.657 1.00 0.00 N ATOM 244 CA TYR A 13 -4.857 -4.076 3.903 1.00 0.00 C ATOM 245 C TYR A 13 -6.106 -4.821 4.373 1.00 0.00 C ATOM 246 O TYR A 13 -6.033 -5.982 4.772 1.00 0.00 O ATOM 247 CB TYR A 13 -4.382 -3.111 4.995 1.00 0.00 C ATOM 248 CG TYR A 13 -5.466 -2.198 5.520 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.328 -2.620 6.525 1.00 0.00 C ATOM 250 CD2 TYR A 13 -5.629 -0.915 5.013 1.00 0.00 C ATOM 251 CE1 TYR A 13 -7.320 -1.790 7.010 1.00 0.00 C ATOM 252 CE2 TYR A 13 -6.618 -0.077 5.494 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.461 -0.521 6.491 1.00 0.00 C ATOM 254 OH TYR A 13 -8.448 0.308 6.971 1.00 0.00 O ATOM 0 H TYR A 13 -4.654 -2.427 2.634 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.084 -4.820 3.709 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.974 -3.689 5.824 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.568 -2.503 4.600 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.221 -3.614 6.934 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.972 -0.566 4.230 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.981 -2.134 7.792 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.730 0.919 5.091 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.411 1.167 6.501 1.00 0.00 H new ATOM 264 N ARG A 14 -7.251 -4.145 4.326 1.00 0.00 N ATOM 265 CA ARG A 14 -8.505 -4.752 4.754 1.00 0.00 C ATOM 266 C ARG A 14 -8.898 -5.882 3.815 1.00 0.00 C ATOM 267 O ARG A 14 -8.992 -7.040 4.224 1.00 0.00 O ATOM 268 CB ARG A 14 -9.619 -3.704 4.807 1.00 0.00 C ATOM 269 CG ARG A 14 -10.829 -4.148 5.614 1.00 0.00 C ATOM 270 CD ARG A 14 -11.310 -3.051 6.550 1.00 0.00 C ATOM 271 NE ARG A 14 -12.651 -3.319 7.066 1.00 0.00 N ATOM 272 CZ ARG A 14 -13.760 -3.219 6.335 1.00 0.00 C ATOM 273 NH1 ARG A 14 -13.692 -2.857 5.061 1.00 0.00 N ATOM 274 NH2 ARG A 14 -14.939 -3.481 6.882 1.00 0.00 N ATOM 0 H ARG A 14 -7.335 -3.183 3.998 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.361 -5.161 5.754 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.222 -2.784 5.237 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.936 -3.470 3.791 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.636 -4.429 4.937 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.575 -5.036 6.193 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.614 -2.955 7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.309 -2.098 6.022 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.743 -3.599 8.043 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.787 -2.654 4.636 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.544 -2.782 4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.996 -3.759 7.862 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.789 -3.405 6.323 1.00 0.00 H new ATOM 288 N ARG A 15 -9.121 -5.542 2.553 1.00 0.00 N ATOM 289 CA ARG A 15 -9.498 -6.536 1.554 1.00 0.00 C ATOM 290 C ARG A 15 -8.325 -7.458 1.252 1.00 0.00 C ATOM 291 O ARG A 15 -7.635 -7.291 0.248 1.00 0.00 O ATOM 292 CB ARG A 15 -9.980 -5.874 0.259 1.00 0.00 C ATOM 293 CG ARG A 15 -9.268 -4.573 -0.089 1.00 0.00 C ATOM 294 CD ARG A 15 -10.166 -3.358 0.109 1.00 0.00 C ATOM 295 NE ARG A 15 -11.123 -3.538 1.201 1.00 0.00 N ATOM 296 CZ ARG A 15 -12.244 -2.831 1.329 1.00 0.00 C ATOM 297 NH1 ARG A 15 -12.546 -1.887 0.446 1.00 0.00 N ATOM 298 NH2 ARG A 15 -13.064 -3.069 2.344 1.00 0.00 N ATOM 0 H ARG A 15 -9.048 -4.589 2.196 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.320 -7.120 1.967 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.849 -6.577 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.049 -5.677 0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.378 -4.470 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.932 -4.610 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.548 -2.483 0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.708 -3.157 -0.815 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.919 -4.247 1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.918 -1.700 -0.336 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.406 -1.349 0.549 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.835 -3.793 3.025 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.923 -2.528 2.443 1.00 0.00 H new ATOM 312 N TYR A 16 -8.104 -8.428 2.128 1.00 0.00 N ATOM 313 CA TYR A 16 -7.011 -9.373 1.954 1.00 0.00 C ATOM 314 C TYR A 16 -7.492 -10.646 1.264 1.00 0.00 C ATOM 315 O TYR A 16 -7.518 -11.720 1.865 1.00 0.00 O ATOM 316 CB TYR A 16 -6.383 -9.711 3.307 1.00 0.00 C ATOM 317 CG TYR A 16 -5.173 -10.612 3.207 1.00 0.00 C ATOM 318 CD1 TYR A 16 -3.935 -10.106 2.831 1.00 0.00 C ATOM 319 CD2 TYR A 16 -5.270 -11.969 3.489 1.00 0.00 C ATOM 320 CE1 TYR A 16 -2.828 -10.928 2.738 1.00 0.00 C ATOM 321 CE2 TYR A 16 -4.168 -12.797 3.399 1.00 0.00 C ATOM 322 CZ TYR A 16 -2.949 -12.271 3.023 1.00 0.00 C ATOM 323 OH TYR A 16 -1.849 -13.093 2.932 1.00 0.00 O ATOM 0 H TYR A 16 -8.666 -8.581 2.965 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.257 -8.906 1.320 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.096 -8.785 3.806 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.132 -10.192 3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.836 -9.054 2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.223 -12.383 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.872 -10.520 2.443 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.260 -13.850 3.622 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.105 -14.009 3.167 1.00 0.00 H new ATOM 333 N ARG A 17 -7.871 -10.516 -0.003 1.00 0.00 N ATOM 334 CA ARG A 17 -8.351 -11.655 -0.779 1.00 0.00 C ATOM 335 C ARG A 17 -7.303 -12.103 -1.792 1.00 0.00 C ATOM 336 O ARG A 17 -6.691 -11.225 -2.436 1.00 0.00 O ATOM 337 CB ARG A 17 -9.651 -11.294 -1.500 1.00 0.00 C ATOM 338 CG ARG A 17 -9.501 -10.144 -2.484 1.00 0.00 C ATOM 339 CD ARG A 17 -10.664 -9.169 -2.388 1.00 0.00 C ATOM 340 NE ARG A 17 -11.948 -9.820 -2.645 1.00 0.00 N ATOM 341 CZ ARG A 17 -12.787 -10.224 -1.691 1.00 0.00 C ATOM 342 NH1 ARG A 17 -12.490 -10.050 -0.408 1.00 0.00 N ATOM 343 NH2 ARG A 17 -13.931 -10.806 -2.022 1.00 0.00 N ATOM 344 OXT ARG A 17 -7.101 -13.328 -1.931 1.00 0.00 O ATOM 0 H ARG A 17 -7.855 -9.634 -0.515 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.541 -12.479 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.017 -12.172 -2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.407 -11.032 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.567 -9.617 -2.289 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.439 -10.538 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.678 -8.719 -1.396 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.518 -8.360 -3.103 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.219 -9.975 -3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.612 -9.603 -0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.140 -10.363 0.313 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.168 -10.944 -3.005 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.575 -11.116 -1.294 1.00 0.00 H new TER 358 ARG A 17