USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 22 TYR OH : rot -30:sc= -0.383 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.711 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0271 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.294 8.050 -5.387 1.00 0.00 N ATOM 83 CA LEU A 7 2.009 7.551 -4.045 1.00 0.00 C ATOM 84 C LEU A 7 3.301 7.321 -3.268 1.00 0.00 C ATOM 85 O LEU A 7 4.119 6.486 -3.654 1.00 0.00 O ATOM 86 CB LEU A 7 1.213 6.241 -4.110 1.00 0.00 C ATOM 87 CG LEU A 7 1.317 5.473 -5.435 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.460 3.978 -5.187 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.105 5.754 -6.309 1.00 0.00 C ATOM 0 HA LEU A 7 1.413 8.305 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.552 5.589 -3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.163 6.464 -3.920 1.00 0.00 H new ATOM 0 HG LEU A 7 2.210 5.817 -5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.532 3.456 -6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.361 3.791 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.590 3.615 -4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.195 5.202 -7.244 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.800 5.441 -5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.050 6.822 -6.522 1.00 0.00 H new ATOM 101 N PRO A 8 3.504 8.041 -2.151 1.00 0.00 N ATOM 102 CA PRO A 8 4.704 7.881 -1.329 1.00 0.00 C ATOM 103 C PRO A 8 4.937 6.418 -0.968 1.00 0.00 C ATOM 104 O PRO A 8 4.092 5.567 -1.246 1.00 0.00 O ATOM 105 CB PRO A 8 4.396 8.703 -0.077 1.00 0.00 C ATOM 106 CG PRO A 8 3.400 9.717 -0.524 1.00 0.00 C ATOM 107 CD PRO A 8 2.581 9.050 -1.595 1.00 0.00 C ATOM 0 HA PRO A 8 5.608 8.206 -1.843 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.993 8.076 0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.295 9.178 0.316 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.770 10.037 0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.896 10.607 -0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.682 8.590 -1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.257 9.761 -2.355 1.00 0.00 H new ATOM 115 N PRO A 9 6.084 6.097 -0.352 1.00 0.00 N ATOM 116 CA PRO A 9 6.411 4.721 0.033 1.00 0.00 C ATOM 117 C PRO A 9 5.497 4.201 1.141 1.00 0.00 C ATOM 118 O PRO A 9 5.950 3.877 2.239 1.00 0.00 O ATOM 119 CB PRO A 9 7.866 4.808 0.525 1.00 0.00 C ATOM 120 CG PRO A 9 8.362 6.142 0.073 1.00 0.00 C ATOM 121 CD PRO A 9 7.156 7.033 0.009 1.00 0.00 C ATOM 0 HA PRO A 9 6.279 4.027 -0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.919 4.717 1.610 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.470 4.003 0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.103 6.538 0.767 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.845 6.069 -0.901 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.962 7.522 0.964 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.273 7.821 -0.735 1.00 0.00 H new ATOM 129 N GLY A 10 4.209 4.120 0.835 1.00 0.00 N ATOM 130 CA GLY A 10 3.232 3.636 1.792 1.00 0.00 C ATOM 131 C GLY A 10 2.003 3.095 1.095 1.00 0.00 C ATOM 132 O GLY A 10 1.714 1.901 1.164 1.00 0.00 O ATOM 0 H GLY A 10 3.820 4.384 -0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.678 2.854 2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.945 4.445 2.464 1.00 0.00 H new ATOM 136 N TRP A 11 1.293 3.977 0.399 1.00 0.00 N ATOM 137 CA TRP A 11 0.104 3.585 -0.342 1.00 0.00 C ATOM 138 C TRP A 11 0.512 2.897 -1.635 1.00 0.00 C ATOM 139 O TRP A 11 0.872 3.556 -2.609 1.00 0.00 O ATOM 140 CB TRP A 11 -0.750 4.811 -0.659 1.00 0.00 C ATOM 141 CG TRP A 11 -2.098 4.472 -1.215 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.244 4.245 -0.510 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.438 4.322 -2.596 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.278 3.963 -1.371 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.807 4.004 -2.658 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.715 4.425 -3.786 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.466 3.791 -3.867 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.369 4.213 -4.982 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.731 3.900 -5.015 1.00 0.00 C ATOM 0 H TRP A 11 1.522 4.969 0.334 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.481 2.896 0.268 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.878 5.400 0.249 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.218 5.439 -1.374 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.327 4.282 0.566 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.239 3.757 -1.097 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.662 4.666 -3.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.518 3.549 -3.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.819 4.290 -5.909 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.213 3.741 -5.968 1.00 0.00 H new ATOM 160 N GLU A 12 0.472 1.575 -1.636 1.00 0.00 N ATOM 161 CA GLU A 12 0.861 0.805 -2.811 1.00 0.00 C ATOM 162 C GLU A 12 -0.311 -0.001 -3.365 1.00 0.00 C ATOM 163 O GLU A 12 -0.639 -1.065 -2.848 1.00 0.00 O ATOM 164 CB GLU A 12 2.019 -0.129 -2.459 1.00 0.00 C ATOM 165 CG GLU A 12 2.681 -0.764 -3.668 1.00 0.00 C ATOM 166 CD GLU A 12 3.993 -1.442 -3.325 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.109 -1.980 -2.205 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.906 -1.434 -4.179 1.00 0.00 O ATOM 0 H GLU A 12 0.175 1.011 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 12 1.179 1.505 -3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.768 0.431 -1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.651 -0.917 -1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.002 -1.495 -4.107 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.858 0.001 -4.424 1.00 0.00 H new ATOM 175 N ARG A 13 -0.930 0.512 -4.424 1.00 0.00 N ATOM 176 CA ARG A 13 -2.059 -0.169 -5.051 1.00 0.00 C ATOM 177 C ARG A 13 -1.797 -0.395 -6.536 1.00 0.00 C ATOM 178 O ARG A 13 -1.785 0.551 -7.324 1.00 0.00 O ATOM 179 CB ARG A 13 -3.343 0.643 -4.871 1.00 0.00 C ATOM 180 CG ARG A 13 -4.593 -0.075 -5.357 1.00 0.00 C ATOM 181 CD ARG A 13 -5.704 0.908 -5.695 1.00 0.00 C ATOM 182 NE ARG A 13 -6.304 0.633 -6.999 1.00 0.00 N ATOM 183 CZ ARG A 13 -5.781 1.032 -8.155 1.00 0.00 C ATOM 184 NH1 ARG A 13 -4.645 1.719 -8.178 1.00 0.00 N ATOM 185 NH2 ARG A 13 -6.393 0.740 -9.295 1.00 0.00 N ATOM 0 H ARG A 13 -0.670 1.394 -4.865 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.180 -1.137 -4.564 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.463 0.888 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.244 1.586 -5.408 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.353 -0.671 -6.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.939 -0.767 -4.589 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.474 0.862 -4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.305 1.922 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.176 0.104 -7.024 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.167 1.944 -7.305 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.250 2.022 -9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.264 0.210 -9.285 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.992 1.046 -10.182 1.00 0.00 H new ATOM 199 N ARG A 14 -1.585 -1.653 -6.913 1.00 0.00 N ATOM 200 CA ARG A 14 -1.319 -1.996 -8.307 1.00 0.00 C ATOM 201 C ARG A 14 -1.861 -3.381 -8.646 1.00 0.00 C ATOM 202 O ARG A 14 -2.591 -3.983 -7.859 1.00 0.00 O ATOM 203 CB ARG A 14 0.185 -1.950 -8.597 1.00 0.00 C ATOM 204 CG ARG A 14 0.930 -0.860 -7.841 1.00 0.00 C ATOM 205 CD ARG A 14 1.337 -1.317 -6.450 1.00 0.00 C ATOM 206 NE ARG A 14 1.899 -2.668 -6.451 1.00 0.00 N ATOM 207 CZ ARG A 14 1.396 -3.688 -5.754 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.310 -3.526 -5.009 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.980 -4.876 -5.802 1.00 0.00 N ATOM 0 H ARG A 14 -1.592 -2.449 -6.275 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.827 -1.260 -8.929 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.622 -2.916 -8.345 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.334 -1.802 -9.667 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.818 -0.570 -8.403 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.299 0.025 -7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.070 -0.621 -6.042 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.469 -1.288 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 14 2.727 -2.841 -7.020 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.148 -2.615 -4.966 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.067 -4.312 -4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.815 -5.011 -6.372 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.595 -5.656 -5.269 1.00 0.00 H new ATOM 223 N VAL A 15 -1.495 -3.878 -9.824 1.00 0.00 N ATOM 224 CA VAL A 15 -1.937 -5.193 -10.272 1.00 0.00 C ATOM 225 C VAL A 15 -0.980 -6.280 -9.797 1.00 0.00 C ATOM 226 O VAL A 15 0.234 -6.079 -9.762 1.00 0.00 O ATOM 227 CB VAL A 15 -2.041 -5.263 -11.810 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.777 -6.524 -12.236 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.728 -4.023 -12.367 1.00 0.00 C ATOM 0 H VAL A 15 -0.893 -3.388 -10.486 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.924 -5.357 -9.840 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.031 -5.298 -12.218 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.842 -6.558 -13.324 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.236 -7.400 -11.877 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.782 -6.519 -11.813 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.789 -4.097 -13.453 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.733 -3.946 -11.952 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.155 -3.137 -12.095 1.00 0.00 H new ATOM 239 N ASP A 16 -1.533 -7.433 -9.435 1.00 0.00 N ATOM 240 CA ASP A 16 -0.721 -8.551 -8.965 1.00 0.00 C ATOM 241 C ASP A 16 -0.411 -9.510 -10.108 1.00 0.00 C ATOM 242 O ASP A 16 -1.242 -10.340 -10.477 1.00 0.00 O ATOM 243 CB ASP A 16 -1.441 -9.294 -7.841 1.00 0.00 C ATOM 244 CG ASP A 16 -2.839 -9.732 -8.235 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.284 -9.372 -9.346 1.00 0.00 O ATOM 246 OD2 ASP A 16 -3.489 -10.435 -7.432 1.00 0.00 O ATOM 0 H ASP A 16 -2.536 -7.618 -9.458 1.00 0.00 H new ATOM 0 HA ASP A 16 0.218 -8.153 -8.582 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.857 -10.169 -7.556 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.499 -8.650 -6.964 1.00 0.00 H new ATOM 289 N ARG A 20 -6.074 -9.067 -10.517 1.00 0.00 N ATOM 290 CA ARG A 20 -6.826 -7.941 -9.977 1.00 0.00 C ATOM 291 C ARG A 20 -5.891 -6.906 -9.361 1.00 0.00 C ATOM 292 O ARG A 20 -4.690 -7.139 -9.230 1.00 0.00 O ATOM 293 CB ARG A 20 -7.831 -8.429 -8.929 1.00 0.00 C ATOM 294 CG ARG A 20 -9.246 -8.581 -9.467 1.00 0.00 C ATOM 295 CD ARG A 20 -9.751 -7.285 -10.087 1.00 0.00 C ATOM 296 NE ARG A 20 -10.999 -6.836 -9.474 1.00 0.00 N ATOM 297 CZ ARG A 20 -11.064 -6.172 -8.323 1.00 0.00 C ATOM 298 NH1 ARG A 20 -9.957 -5.883 -7.651 1.00 0.00 N ATOM 299 NH2 ARG A 20 -12.239 -5.795 -7.840 1.00 0.00 N ATOM 0 HA ARG A 20 -7.367 -7.470 -10.798 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.496 -9.389 -8.535 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.842 -7.728 -8.094 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.269 -9.375 -10.213 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.913 -8.883 -8.659 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.993 -6.510 -9.975 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.904 -7.430 -11.156 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.873 -7.044 -9.957 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.049 -6.170 -8.016 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.014 -5.374 -6.769 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.094 -6.014 -8.351 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.288 -5.286 -6.957 1.00 0.00 H new ATOM 313 N ILE A 21 -6.451 -5.761 -8.984 1.00 0.00 N ATOM 314 CA ILE A 21 -5.672 -4.688 -8.382 1.00 0.00 C ATOM 315 C ILE A 21 -6.081 -4.470 -6.931 1.00 0.00 C ATOM 316 O ILE A 21 -7.262 -4.303 -6.630 1.00 0.00 O ATOM 317 CB ILE A 21 -5.844 -3.362 -9.150 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.727 -3.593 -10.659 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.815 -2.344 -8.684 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.432 -2.541 -11.489 1.00 0.00 C ATOM 0 H ILE A 21 -7.444 -5.553 -9.086 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.626 -4.992 -8.429 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.839 -2.969 -8.942 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.673 -3.615 -10.934 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.140 -4.572 -10.901 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.949 -1.413 -9.235 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.945 -2.157 -7.618 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.812 -2.731 -8.864 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.307 -2.769 -12.548 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.494 -2.534 -11.242 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.004 -1.562 -11.276 1.00 0.00 H new ATOM 332 N TYR A 22 -5.101 -4.464 -6.034 1.00 0.00 N ATOM 333 CA TYR A 22 -5.375 -4.255 -4.619 1.00 0.00 C ATOM 334 C TYR A 22 -4.536 -3.112 -4.067 1.00 0.00 C ATOM 335 O TYR A 22 -3.573 -2.675 -4.694 1.00 0.00 O ATOM 336 CB TYR A 22 -5.130 -5.537 -3.811 1.00 0.00 C ATOM 337 CG TYR A 22 -3.842 -6.277 -4.144 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.742 -5.632 -4.711 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.733 -7.637 -3.878 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.582 -6.325 -5.000 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.574 -8.332 -4.165 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.504 -7.672 -4.726 1.00 0.00 C ATOM 343 OH TYR A 22 -0.348 -8.362 -5.012 1.00 0.00 O ATOM 0 H TYR A 22 -4.116 -4.601 -6.261 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.428 -3.989 -4.522 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.121 -5.283 -2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.970 -6.213 -3.969 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.798 -4.575 -4.927 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.570 -8.160 -3.439 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.739 -5.812 -5.439 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.508 -9.388 -3.950 1.00 0.00 H new ATOM 0 HH TYR A 22 0.097 -7.950 -5.781 1.00 0.00 H new ATOM 353 N TYR A 23 -4.916 -2.628 -2.895 1.00 0.00 N ATOM 354 CA TYR A 23 -4.207 -1.532 -2.253 1.00 0.00 C ATOM 355 C TYR A 23 -3.409 -2.053 -1.065 1.00 0.00 C ATOM 356 O TYR A 23 -3.890 -2.081 0.068 1.00 0.00 O ATOM 357 CB TYR A 23 -5.206 -0.441 -1.839 1.00 0.00 C ATOM 358 CG TYR A 23 -4.804 0.383 -0.635 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.480 0.745 -0.413 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.761 0.803 0.279 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.123 1.501 0.688 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.413 1.559 1.382 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.094 1.905 1.581 1.00 0.00 C ATOM 364 OH TYR A 23 -3.742 2.658 2.678 1.00 0.00 O ATOM 0 H TYR A 23 -5.715 -2.979 -2.367 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.500 -1.088 -2.954 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.356 0.231 -2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.167 -0.912 -1.632 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.719 0.431 -1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.796 0.534 0.125 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.090 1.774 0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.170 1.877 2.084 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.542 2.861 3.206 1.00 0.00 H new ATOM 374 N VAL A 24 -2.183 -2.476 -1.349 1.00 0.00 N ATOM 375 CA VAL A 24 -1.294 -3.014 -0.330 1.00 0.00 C ATOM 376 C VAL A 24 -0.434 -1.920 0.291 1.00 0.00 C ATOM 377 O VAL A 24 0.000 -0.992 -0.390 1.00 0.00 O ATOM 378 CB VAL A 24 -0.387 -4.114 -0.920 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.405 -3.584 -2.101 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.541 -4.684 0.141 1.00 0.00 C ATOM 0 H VAL A 24 -1.780 -2.456 -2.286 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.920 -3.447 0.450 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.027 -4.922 -1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.037 -4.377 -2.500 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.282 -3.242 -2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.029 -2.751 -1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.169 -5.457 -0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.171 -3.888 0.539 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.051 -5.116 0.948 1.00 0.00 H new ATOM 390 N ASP A 25 -0.196 -2.035 1.594 1.00 0.00 N ATOM 391 CA ASP A 25 0.610 -1.058 2.314 1.00 0.00 C ATOM 392 C ASP A 25 2.080 -1.468 2.318 1.00 0.00 C ATOM 393 O ASP A 25 2.424 -2.578 1.915 1.00 0.00 O ATOM 394 CB ASP A 25 0.103 -0.910 3.750 1.00 0.00 C ATOM 395 CG ASP A 25 0.354 0.477 4.310 1.00 0.00 C ATOM 396 OD1 ASP A 25 -0.274 1.439 3.819 1.00 0.00 O ATOM 397 OD2 ASP A 25 1.178 0.600 5.241 1.00 0.00 O ATOM 0 H ASP A 25 -0.551 -2.797 2.172 1.00 0.00 H new ATOM 0 HA ASP A 25 0.520 -0.098 1.805 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.966 -1.123 3.779 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.593 -1.649 4.384 1.00 0.00 H new ATOM 402 N HIS A 26 2.942 -0.565 2.771 1.00 0.00 N ATOM 403 CA HIS A 26 4.374 -0.835 2.820 1.00 0.00 C ATOM 404 C HIS A 26 4.880 -0.884 4.261 1.00 0.00 C ATOM 405 O HIS A 26 5.861 -1.566 4.558 1.00 0.00 O ATOM 406 CB HIS A 26 5.139 0.229 2.030 1.00 0.00 C ATOM 407 CG HIS A 26 6.150 -0.339 1.084 1.00 0.00 C ATOM 408 ND1 HIS A 26 6.197 -0.011 -0.255 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.158 -1.221 1.288 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.188 -0.665 -0.833 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.787 -1.406 0.081 1.00 0.00 N ATOM 0 H HIS A 26 2.675 0.359 3.109 1.00 0.00 H new ATOM 0 HA HIS A 26 4.548 -1.811 2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.427 0.834 1.468 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.643 0.897 2.729 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.418 -1.691 2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.462 -0.604 -1.876 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.587 -2.017 -0.083 1.00 0.00 H new ATOM 420 N PHE A 27 4.210 -0.157 5.148 1.00 0.00 N ATOM 421 CA PHE A 27 4.600 -0.118 6.553 1.00 0.00 C ATOM 422 C PHE A 27 3.955 -1.262 7.334 1.00 0.00 C ATOM 423 O PHE A 27 4.521 -1.753 8.311 1.00 0.00 O ATOM 424 CB PHE A 27 4.211 1.225 7.176 1.00 0.00 C ATOM 425 CG PHE A 27 5.385 2.008 7.690 1.00 0.00 C ATOM 426 CD1 PHE A 27 6.333 1.406 8.501 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.542 3.345 7.360 1.00 0.00 C ATOM 428 CE1 PHE A 27 7.416 2.123 8.976 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.621 4.067 7.832 1.00 0.00 C ATOM 430 CZ PHE A 27 7.560 3.455 8.640 1.00 0.00 C ATOM 0 H PHE A 27 3.395 0.413 4.920 1.00 0.00 H new ATOM 0 HA PHE A 27 5.682 -0.235 6.605 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.683 1.822 6.433 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.515 1.048 7.996 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.225 0.364 8.765 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.812 3.828 6.727 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.148 1.642 9.608 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.731 5.109 7.570 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.405 4.017 9.008 1.00 0.00 H new ATOM 440 N THR A 28 2.772 -1.681 6.897 1.00 0.00 N ATOM 441 CA THR A 28 2.055 -2.765 7.558 1.00 0.00 C ATOM 442 C THR A 28 2.206 -4.074 6.789 1.00 0.00 C ATOM 443 O THR A 28 2.113 -5.155 7.369 1.00 0.00 O ATOM 444 CB THR A 28 0.573 -2.413 7.698 1.00 0.00 C ATOM 445 OG1 THR A 28 0.156 -1.566 6.644 1.00 0.00 O ATOM 446 CG2 THR A 28 0.243 -1.720 9.003 1.00 0.00 C ATOM 0 H THR A 28 2.290 -1.287 6.089 1.00 0.00 H new ATOM 0 HA THR A 28 2.488 -2.897 8.550 1.00 0.00 H new ATOM 0 HB THR A 28 0.046 -3.367 7.668 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.795 -1.354 6.751 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.824 -1.498 9.038 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.506 -2.371 9.837 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.809 -0.791 9.075 1.00 0.00 H new ATOM 454 N ARG A 29 2.432 -3.964 5.479 1.00 0.00 N ATOM 455 CA ARG A 29 2.597 -5.131 4.604 1.00 0.00 C ATOM 456 C ARG A 29 1.250 -5.738 4.209 1.00 0.00 C ATOM 457 O ARG A 29 1.145 -6.403 3.179 1.00 0.00 O ATOM 458 CB ARG A 29 3.484 -6.197 5.260 1.00 0.00 C ATOM 459 CG ARG A 29 4.860 -5.682 5.654 1.00 0.00 C ATOM 460 CD ARG A 29 5.071 -5.731 7.159 1.00 0.00 C ATOM 461 NE ARG A 29 6.388 -5.224 7.542 1.00 0.00 N ATOM 462 CZ ARG A 29 7.526 -5.882 7.330 1.00 0.00 C ATOM 463 NH1 ARG A 29 7.513 -7.072 6.743 1.00 0.00 N ATOM 464 NH2 ARG A 29 8.679 -5.347 7.706 1.00 0.00 N ATOM 0 H ARG A 29 2.506 -3.069 4.994 1.00 0.00 H new ATOM 0 HA ARG A 29 3.089 -4.779 3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.981 -6.581 6.147 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.601 -7.034 4.572 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.627 -6.279 5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.979 -4.657 5.303 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.298 -5.143 7.653 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.962 -6.758 7.508 1.00 0.00 H new ATOM 0 HE ARG A 29 6.438 -4.313 7.998 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.628 -7.487 6.452 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.388 -7.571 6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.694 -4.432 8.157 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.551 -5.850 7.544 1.00 0.00 H new ATOM 478 N THR A 30 0.219 -5.500 5.016 1.00 0.00 N ATOM 479 CA THR A 30 -1.110 -6.023 4.723 1.00 0.00 C ATOM 480 C THR A 30 -1.700 -5.307 3.517 1.00 0.00 C ATOM 481 O THR A 30 -1.168 -4.291 3.069 1.00 0.00 O ATOM 482 CB THR A 30 -2.034 -5.849 5.928 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.380 -6.236 7.123 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.314 -6.654 5.821 1.00 0.00 C ATOM 0 H THR A 30 0.279 -4.951 5.874 1.00 0.00 H new ATOM 0 HA THR A 30 -1.019 -7.086 4.501 1.00 0.00 H new ATOM 0 HB THR A 30 -2.290 -4.790 5.945 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.988 -6.115 7.882 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.925 -6.486 6.708 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.867 -6.342 4.935 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.072 -7.714 5.743 1.00 0.00 H new ATOM 492 N THR A 31 -2.799 -5.834 2.991 1.00 0.00 N ATOM 493 CA THR A 31 -3.441 -5.225 1.837 1.00 0.00 C ATOM 494 C THR A 31 -4.907 -4.949 2.083 1.00 0.00 C ATOM 495 O THR A 31 -5.536 -5.542 2.960 1.00 0.00 O ATOM 496 CB THR A 31 -3.334 -6.121 0.608 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.015 -6.613 0.439 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.742 -5.421 -0.672 1.00 0.00 C ATOM 0 H THR A 31 -3.259 -6.674 3.342 1.00 0.00 H new ATOM 0 HA THR A 31 -2.918 -4.284 1.665 1.00 0.00 H new ATOM 0 HB THR A 31 -4.025 -6.943 0.793 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.979 -7.185 -0.356 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.644 -6.110 -1.511 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.778 -5.091 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.098 -4.557 -0.835 1.00 0.00 H new ATOM 506 N THR A 32 -5.448 -4.071 1.260 1.00 0.00 N ATOM 507 CA THR A 32 -6.846 -3.726 1.324 1.00 0.00 C ATOM 508 C THR A 32 -7.401 -3.628 -0.089 1.00 0.00 C ATOM 509 O THR A 32 -6.885 -2.890 -0.928 1.00 0.00 O ATOM 510 CB THR A 32 -7.054 -2.420 2.086 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.722 -2.653 3.313 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.855 -1.400 1.313 1.00 0.00 C ATOM 0 H THR A 32 -4.928 -3.581 0.532 1.00 0.00 H new ATOM 0 HA THR A 32 -7.382 -4.505 1.866 1.00 0.00 H new ATOM 0 HB THR A 32 -6.053 -2.022 2.253 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.843 -1.803 3.786 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.966 -0.496 1.911 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.338 -1.159 0.384 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.840 -1.808 1.085 1.00 0.00 H new ATOM 520 N TRP A 33 -8.430 -4.403 -0.346 1.00 0.00 N ATOM 521 CA TRP A 33 -9.054 -4.454 -1.649 1.00 0.00 C ATOM 522 C TRP A 33 -10.258 -5.389 -1.609 1.00 0.00 C ATOM 523 O TRP A 33 -11.234 -5.209 -2.338 1.00 0.00 O ATOM 524 CB TRP A 33 -8.035 -4.965 -2.661 1.00 0.00 C ATOM 525 CG TRP A 33 -7.886 -6.456 -2.643 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.201 -7.329 -3.644 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.390 -7.247 -1.559 1.00 0.00 C ATOM 528 NE1 TRP A 33 -7.933 -8.617 -3.246 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.434 -8.592 -1.969 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.913 -6.947 -0.280 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.021 -9.632 -1.143 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.504 -7.978 0.536 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.561 -9.304 0.103 1.00 0.00 C ATOM 0 H TRP A 33 -8.859 -5.018 0.345 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.393 -3.459 -1.936 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.333 -4.648 -3.660 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.067 -4.507 -2.457 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.602 -7.049 -4.607 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.081 -9.455 -3.809 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.866 -5.924 0.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.062 -10.660 -1.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.133 -7.757 1.526 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.234 -10.090 0.768 1.00 0.00 H new ATOM 544 N GLN A 34 -10.156 -6.397 -0.746 1.00 0.00 N ATOM 545 CA GLN A 34 -11.205 -7.394 -0.585 1.00 0.00 C ATOM 546 C GLN A 34 -12.249 -6.933 0.427 1.00 0.00 C ATOM 547 O GLN A 34 -11.957 -6.134 1.317 1.00 0.00 O ATOM 548 CB GLN A 34 -10.594 -8.731 -0.143 1.00 0.00 C ATOM 549 CG GLN A 34 -10.943 -9.892 -1.060 1.00 0.00 C ATOM 550 CD GLN A 34 -11.224 -11.173 -0.299 1.00 0.00 C ATOM 551 OE1 GLN A 34 -10.385 -11.651 0.465 1.00 0.00 O ATOM 552 NE2 GLN A 34 -12.408 -11.737 -0.505 1.00 0.00 N ATOM 0 H GLN A 34 -9.347 -6.543 -0.142 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.701 -7.527 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.510 -8.628 -0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.935 -8.961 0.866 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.817 -9.629 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.121 -10.060 -1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.073 -11.306 -1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.652 -12.601 -0.021 1.00 0.00 H new