USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 163 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 Set 1.1: A 3 TYR OH : rot 6:sc= 1.08 USER MOD Set 1.2: A 13 TYR OH : rot -63:sc= 1.75 USER MOD Single : A 1 LYS N :NH3+ -164:sc= -0.278 (180deg=-1.09) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 165:sc= -2.44! USER MOD Single : A 12 TYR OH : rot 180:sc= -0.105 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.207 2.584 -7.048 1.00 0.00 N ATOM 2 CA LYS A 1 -4.961 1.763 -5.833 1.00 0.00 C ATOM 3 C LYS A 1 -5.927 2.149 -4.711 1.00 0.00 C ATOM 4 O LYS A 1 -7.056 2.561 -4.980 1.00 0.00 O ATOM 5 CB LYS A 1 -3.506 1.956 -5.395 1.00 0.00 C ATOM 6 CG LYS A 1 -2.540 2.174 -6.550 1.00 0.00 C ATOM 7 CD LYS A 1 -2.458 0.950 -7.449 1.00 0.00 C ATOM 8 CE LYS A 1 -2.322 1.342 -8.911 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.831 0.277 -9.821 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.745 2.139 -7.867 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.230 2.650 -7.221 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.818 3.538 -6.907 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.134 0.711 -6.061 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.450 2.810 -4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.188 1.081 -4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.861 3.036 -7.136 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.550 2.406 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.606 0.337 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.351 0.339 -7.316 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.870 2.267 -9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.275 1.543 -9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.721 0.583 -10.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.291 -0.598 -9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.837 0.103 -9.623 1.00 0.00 H new ATOM 25 N TRP A 2 -5.500 2.002 -3.455 1.00 0.00 N ATOM 26 CA TRP A 2 -6.365 2.326 -2.317 1.00 0.00 C ATOM 27 C TRP A 2 -7.028 3.685 -2.457 1.00 0.00 C ATOM 28 O TRP A 2 -8.172 3.780 -2.901 1.00 0.00 O ATOM 29 CB TRP A 2 -5.618 2.259 -1.005 1.00 0.00 C ATOM 30 CG TRP A 2 -4.677 1.152 -1.025 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.876 -0.119 -0.615 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.383 1.223 -1.554 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.749 -0.845 -0.849 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.811 -0.034 -1.431 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.660 2.258 -2.108 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.525 -0.291 -1.861 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.391 2.022 -2.529 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.826 0.755 -2.408 1.00 0.00 C ATOM 0 H TRP A 2 -4.572 1.665 -3.201 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.147 1.566 -2.316 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.087 3.195 -0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.322 2.134 -0.182 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.785 -0.499 -0.172 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.623 -1.833 -0.627 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.096 3.241 -2.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.087 -1.274 -1.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.814 2.825 -2.962 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.185 0.592 -2.752 1.00 0.00 H new ATOM 49 N TYR A 3 -6.317 4.729 -2.014 1.00 0.00 N ATOM 50 CA TYR A 3 -6.824 6.070 -2.008 1.00 0.00 C ATOM 51 C TYR A 3 -5.997 7.004 -1.117 1.00 0.00 C ATOM 52 O TYR A 3 -5.393 7.961 -1.598 1.00 0.00 O ATOM 53 CB TYR A 3 -8.246 6.012 -1.508 1.00 0.00 C ATOM 54 CG TYR A 3 -8.503 5.103 -0.298 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.504 4.303 0.261 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.768 5.043 0.274 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.749 3.483 1.340 1.00 0.00 C ATOM 58 CE2 TYR A 3 -10.026 4.221 1.356 1.00 0.00 C ATOM 59 CZ TYR A 3 -9.015 3.443 1.885 1.00 0.00 C ATOM 60 OH TYR A 3 -9.277 2.625 2.960 1.00 0.00 O ATOM 0 H TYR A 3 -5.368 4.646 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.769 6.475 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.560 7.023 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.884 5.680 -2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.512 4.328 -0.165 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.564 5.649 -0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.957 2.877 1.755 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.016 4.188 1.786 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.443 2.215 3.270 1.00 0.00 H new ATOM 70 N PHE A 4 -6.018 6.731 0.185 1.00 0.00 N ATOM 71 CA PHE A 4 -5.324 7.528 1.190 1.00 0.00 C ATOM 72 C PHE A 4 -3.827 7.646 0.979 1.00 0.00 C ATOM 73 O PHE A 4 -3.063 7.377 1.908 1.00 0.00 O ATOM 74 CB PHE A 4 -5.533 6.928 2.575 1.00 0.00 C ATOM 75 CG PHE A 4 -5.148 5.462 2.730 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.866 4.633 1.635 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.075 4.912 3.999 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.526 3.294 1.822 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.737 3.584 4.186 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.465 2.778 3.099 1.00 0.00 C ATOM 0 H PHE A 4 -6.526 5.938 0.576 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.756 8.524 1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.958 7.512 3.293 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.584 7.038 2.843 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.913 5.037 0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.286 5.531 4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.312 2.664 0.971 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.686 3.177 5.185 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.204 1.741 3.249 1.00 0.00 H new ATOM 90 N ARG A 5 -3.381 8.068 -0.195 1.00 0.00 N ATOM 91 CA ARG A 5 -1.951 8.218 -0.403 1.00 0.00 C ATOM 92 C ARG A 5 -1.564 8.376 -1.870 1.00 0.00 C ATOM 93 O ARG A 5 -0.594 9.064 -2.188 1.00 0.00 O ATOM 94 CB ARG A 5 -1.197 7.004 0.149 1.00 0.00 C ATOM 95 CG ARG A 5 -1.876 5.667 -0.126 1.00 0.00 C ATOM 96 CD ARG A 5 -1.679 5.224 -1.568 1.00 0.00 C ATOM 97 NE ARG A 5 -2.931 5.238 -2.329 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.022 4.893 -3.612 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.948 4.481 -4.270 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.189 4.963 -4.239 1.00 0.00 N ATOM 0 H ARG A 5 -3.968 8.306 -0.995 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.676 9.131 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.196 6.986 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.078 7.123 1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.474 4.909 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.942 5.749 0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.955 5.880 -2.052 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.258 4.219 -1.583 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.782 5.529 -1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.048 4.427 -3.794 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.022 4.218 -5.253 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.019 5.282 -3.738 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.257 4.698 -5.222 1.00 0.00 H new ATOM 114 N VAL A 6 -2.290 7.684 -2.745 1.00 0.00 N ATOM 115 CA VAL A 6 -2.000 7.669 -4.180 1.00 0.00 C ATOM 116 C VAL A 6 -0.525 7.962 -4.452 1.00 0.00 C ATOM 117 O VAL A 6 -0.149 9.048 -4.897 1.00 0.00 O ATOM 118 CB VAL A 6 -2.900 8.611 -4.987 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.113 9.916 -4.247 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.312 8.818 -6.376 1.00 0.00 C ATOM 0 H VAL A 6 -3.096 7.117 -2.481 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.223 6.658 -4.521 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.884 8.159 -5.108 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.755 10.569 -4.838 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.586 9.716 -3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.152 10.403 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.955 9.488 -6.947 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.318 9.256 -6.289 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.242 7.858 -6.888 1.00 0.00 H new ATOM 130 N TYR A 7 0.295 6.974 -4.140 1.00 0.00 N ATOM 131 CA TYR A 7 1.736 7.067 -4.299 1.00 0.00 C ATOM 132 C TYR A 7 2.390 5.712 -4.046 1.00 0.00 C ATOM 133 O TYR A 7 3.558 5.652 -3.658 1.00 0.00 O ATOM 134 CB TYR A 7 2.270 8.062 -3.266 1.00 0.00 C ATOM 135 CG TYR A 7 2.439 7.462 -1.870 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.655 6.387 -1.451 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.383 7.963 -0.984 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.806 5.831 -0.193 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.539 7.414 0.279 1.00 0.00 C ATOM 140 CZ TYR A 7 2.749 6.350 0.668 1.00 0.00 C ATOM 141 OH TYR A 7 2.905 5.803 1.922 1.00 0.00 O ATOM 0 H TYR A 7 -0.022 6.079 -3.767 1.00 0.00 H new ATOM 0 HA TYR A 7 1.965 7.390 -5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.232 8.446 -3.607 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.590 8.912 -3.207 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.914 5.980 -2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.005 8.793 -1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.190 4.998 0.112 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.276 7.817 0.957 1.00 0.00 H new ATOM 0 HH TYR A 7 3.611 6.283 2.403 1.00 0.00 H new ATOM 151 N TYR A 8 1.622 4.633 -4.162 1.00 0.00 N ATOM 152 CA TYR A 8 2.164 3.327 -3.823 1.00 0.00 C ATOM 153 C TYR A 8 1.309 2.157 -4.320 1.00 0.00 C ATOM 154 O TYR A 8 0.213 2.347 -4.846 1.00 0.00 O ATOM 155 CB TYR A 8 2.232 3.309 -2.305 1.00 0.00 C ATOM 156 CG TYR A 8 2.620 1.993 -1.690 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.866 1.437 -1.937 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.749 1.307 -0.856 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.238 0.244 -1.364 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.110 0.118 -0.286 1.00 0.00 C ATOM 161 CZ TYR A 8 3.358 -0.414 -0.535 1.00 0.00 C ATOM 162 OH TYR A 8 3.731 -1.601 0.053 1.00 0.00 O ATOM 0 H TYR A 8 0.652 4.636 -4.478 1.00 0.00 H new ATOM 0 HA TYR A 8 3.132 3.193 -4.305 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.947 4.066 -1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.258 3.601 -1.912 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.556 1.950 -2.591 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.771 1.718 -0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.214 -0.174 -1.563 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.419 -0.404 0.359 1.00 0.00 H new ATOM 0 HH TYR A 8 3.112 -1.814 0.782 1.00 0.00 H new ATOM 172 N ARG A 9 1.832 0.937 -4.131 1.00 0.00 N ATOM 173 CA ARG A 9 1.140 -0.280 -4.535 1.00 0.00 C ATOM 174 C ARG A 9 1.613 -1.491 -3.724 1.00 0.00 C ATOM 175 O ARG A 9 2.285 -2.376 -4.256 1.00 0.00 O ATOM 176 CB ARG A 9 1.395 -0.537 -6.014 1.00 0.00 C ATOM 177 CG ARG A 9 2.878 -0.654 -6.333 1.00 0.00 C ATOM 178 CD ARG A 9 3.186 -1.913 -7.129 1.00 0.00 C ATOM 179 NE ARG A 9 4.599 -2.004 -7.487 1.00 0.00 N ATOM 180 CZ ARG A 9 5.563 -2.312 -6.624 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.272 -2.562 -5.354 1.00 0.00 N ATOM 182 NH2 ARG A 9 6.823 -2.370 -7.033 1.00 0.00 N ATOM 0 H ARG A 9 2.740 0.774 -3.696 1.00 0.00 H new ATOM 0 HA ARG A 9 0.075 -0.141 -4.350 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.888 -1.454 -6.314 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.962 0.273 -6.601 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.199 0.221 -6.898 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.450 -0.661 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.903 -2.789 -6.545 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.581 -1.925 -8.036 1.00 0.00 H new ATOM 0 HE ARG A 9 4.862 -1.821 -8.455 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.304 -2.519 -5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.016 -2.798 -4.697 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.052 -2.179 -8.008 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.563 -2.606 -6.372 1.00 0.00 H new ATOM 196 N GLY A 10 1.264 -1.532 -2.440 1.00 0.00 N ATOM 197 CA GLY A 10 1.671 -2.643 -1.605 1.00 0.00 C ATOM 198 C GLY A 10 0.767 -2.890 -0.400 1.00 0.00 C ATOM 199 O GLY A 10 0.751 -3.999 0.135 1.00 0.00 O ATOM 0 H GLY A 10 0.709 -0.818 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.701 -3.547 -2.213 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.686 -2.463 -1.251 1.00 0.00 H new ATOM 203 N ILE A 11 0.016 -1.873 0.043 1.00 0.00 N ATOM 204 CA ILE A 11 -0.872 -2.032 1.198 1.00 0.00 C ATOM 205 C ILE A 11 -1.703 -3.297 1.049 1.00 0.00 C ATOM 206 O ILE A 11 -1.885 -4.053 2.003 1.00 0.00 O ATOM 207 CB ILE A 11 -1.856 -0.847 1.401 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.208 0.511 1.115 1.00 0.00 C ATOM 209 CG2 ILE A 11 -2.395 -0.865 2.821 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.219 1.638 0.936 1.00 0.00 C ATOM 0 H ILE A 11 0.006 -0.943 -0.376 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.213 -2.077 2.065 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.668 -0.977 0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.534 0.764 1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.599 0.432 0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.085 -0.032 2.959 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.919 -1.804 2.999 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.568 -0.772 3.525 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.692 2.571 0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.877 1.407 0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.811 1.743 1.845 1.00 0.00 H new ATOM 222 N TYR A 12 -2.212 -3.511 -0.160 1.00 0.00 N ATOM 223 CA TYR A 12 -3.037 -4.674 -0.453 1.00 0.00 C ATOM 224 C TYR A 12 -4.107 -4.860 0.616 1.00 0.00 C ATOM 225 O TYR A 12 -4.572 -5.976 0.853 1.00 0.00 O ATOM 226 CB TYR A 12 -2.171 -5.934 -0.554 1.00 0.00 C ATOM 227 CG TYR A 12 -2.431 -6.756 -1.798 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.685 -6.775 -2.399 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.418 -7.516 -2.372 1.00 0.00 C ATOM 230 CE1 TYR A 12 -3.921 -7.524 -3.534 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.648 -8.269 -3.508 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.899 -8.269 -4.086 1.00 0.00 C ATOM 233 OH TYR A 12 -3.132 -9.018 -5.217 1.00 0.00 O ATOM 0 H TYR A 12 -2.066 -2.890 -0.955 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.529 -4.507 -1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.120 -5.644 -0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.346 -6.556 0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.488 -6.194 -1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.436 -7.518 -1.923 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.901 -7.527 -3.988 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.851 -8.855 -3.941 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.309 -9.482 -5.477 1.00 0.00 H new ATOM 243 N TYR A 13 -4.496 -3.764 1.265 1.00 0.00 N ATOM 244 CA TYR A 13 -5.509 -3.829 2.304 1.00 0.00 C ATOM 245 C TYR A 13 -6.865 -3.360 1.772 1.00 0.00 C ATOM 246 O TYR A 13 -7.692 -2.827 2.511 1.00 0.00 O ATOM 247 CB TYR A 13 -5.067 -3.033 3.545 1.00 0.00 C ATOM 248 CG TYR A 13 -5.624 -1.630 3.653 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.773 -0.826 2.532 1.00 0.00 C ATOM 250 CD2 TYR A 13 -5.996 -1.110 4.887 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.277 0.454 2.635 1.00 0.00 C ATOM 252 CE2 TYR A 13 -6.501 0.169 4.999 1.00 0.00 C ATOM 253 CZ TYR A 13 -6.640 0.948 3.870 1.00 0.00 C ATOM 254 OH TYR A 13 -7.139 2.226 3.978 1.00 0.00 O ATOM 0 H TYR A 13 -4.126 -2.830 1.088 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.627 -4.868 2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.359 -3.590 4.435 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.979 -2.974 3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.490 -1.209 1.563 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.888 -1.717 5.773 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.387 1.066 1.752 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.786 0.558 5.966 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.454 2.869 3.699 1.00 0.00 H new ATOM 264 N ARG A 14 -7.075 -3.569 0.478 1.00 0.00 N ATOM 265 CA ARG A 14 -8.316 -3.179 -0.180 1.00 0.00 C ATOM 266 C ARG A 14 -8.329 -3.672 -1.629 1.00 0.00 C ATOM 267 O ARG A 14 -9.383 -4.001 -2.174 1.00 0.00 O ATOM 268 CB ARG A 14 -8.490 -1.652 -0.114 1.00 0.00 C ATOM 269 CG ARG A 14 -9.055 -1.019 -1.380 1.00 0.00 C ATOM 270 CD ARG A 14 -10.467 -1.507 -1.671 1.00 0.00 C ATOM 271 NE ARG A 14 -11.400 -0.397 -1.858 1.00 0.00 N ATOM 272 CZ ARG A 14 -11.368 0.430 -2.900 1.00 0.00 C ATOM 273 NH1 ARG A 14 -10.452 0.278 -3.851 1.00 0.00 N ATOM 274 NH2 ARG A 14 -12.253 1.414 -2.993 1.00 0.00 N ATOM 0 H ARG A 14 -6.395 -4.010 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.155 -3.642 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.148 -1.411 0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.522 -1.199 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.059 0.066 -1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.407 -1.254 -2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.459 -2.129 -2.566 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.810 -2.135 -0.849 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.117 -0.248 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.768 -0.476 -3.785 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.433 0.915 -4.647 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.958 1.536 -2.266 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.229 2.048 -3.792 1.00 0.00 H new ATOM 288 N ARG A 15 -7.146 -3.725 -2.242 1.00 0.00 N ATOM 289 CA ARG A 15 -7.000 -4.179 -3.623 1.00 0.00 C ATOM 290 C ARG A 15 -7.835 -5.429 -3.899 1.00 0.00 C ATOM 291 O ARG A 15 -8.247 -5.670 -5.034 1.00 0.00 O ATOM 292 CB ARG A 15 -5.525 -4.467 -3.923 1.00 0.00 C ATOM 293 CG ARG A 15 -5.020 -3.806 -5.194 1.00 0.00 C ATOM 294 CD ARG A 15 -4.969 -4.788 -6.353 1.00 0.00 C ATOM 295 NE ARG A 15 -3.667 -5.443 -6.460 1.00 0.00 N ATOM 296 CZ ARG A 15 -3.462 -6.589 -7.103 1.00 0.00 C ATOM 297 NH1 ARG A 15 -4.470 -7.213 -7.701 1.00 0.00 N ATOM 298 NH2 ARG A 15 -2.246 -7.115 -7.149 1.00 0.00 N ATOM 0 H ARG A 15 -6.268 -3.456 -1.798 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.362 -3.383 -4.274 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.920 -4.128 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.383 -5.545 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.670 -2.970 -5.453 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.026 -3.395 -5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.745 -5.543 -6.223 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.188 -4.263 -7.283 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.867 -4.994 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.408 -6.814 -7.669 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.306 -8.092 -8.193 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.468 -6.641 -6.691 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.089 -7.994 -7.642 1.00 0.00 H new ATOM 312 N TYR A 16 -8.075 -6.223 -2.856 1.00 0.00 N ATOM 313 CA TYR A 16 -8.857 -7.452 -2.979 1.00 0.00 C ATOM 314 C TYR A 16 -10.082 -7.252 -3.872 1.00 0.00 C ATOM 315 O TYR A 16 -10.516 -8.174 -4.562 1.00 0.00 O ATOM 316 CB TYR A 16 -9.300 -7.937 -1.598 1.00 0.00 C ATOM 317 CG TYR A 16 -8.266 -8.784 -0.890 1.00 0.00 C ATOM 318 CD1 TYR A 16 -6.919 -8.447 -0.930 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.638 -9.919 -0.181 1.00 0.00 C ATOM 320 CE1 TYR A 16 -5.971 -9.219 -0.284 1.00 0.00 C ATOM 321 CE2 TYR A 16 -7.697 -10.695 0.469 1.00 0.00 C ATOM 322 CZ TYR A 16 -6.366 -10.341 0.415 1.00 0.00 C ATOM 323 OH TYR A 16 -5.426 -11.112 1.060 1.00 0.00 O ATOM 0 H TYR A 16 -7.737 -6.035 -1.912 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.218 -8.204 -3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.535 -7.072 -0.977 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.219 -8.514 -1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.607 -7.568 -1.474 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.680 -10.200 -0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.927 -8.945 -0.326 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.003 -11.574 1.016 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.869 -11.864 1.505 1.00 0.00 H new