USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 9 MET CE :methyl 163:sc= -0.109 (180deg=-0.536) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.0106 (180deg=-0.154) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.156 USER MOD Single : A 37 THR OG1 : rot 23:sc= 0.0297 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0.0153 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= 0.69 (180deg=0.645) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 55 HIS : no HE2:sc= -0.968 K(o=-0.97,f=-0.16) USER MOD Single : A 57 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0422) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.893 -9.935 4.987 1.00 10.00 N ATOM 141 CA MET A 9 5.212 -10.144 6.277 1.00 10.00 C ATOM 142 C MET A 9 4.129 -9.086 6.560 1.00 10.00 C ATOM 143 O MET A 9 4.010 -8.080 5.844 1.00 50.00 O ATOM 144 CB MET A 9 6.272 -10.157 7.418 1.00 50.00 C ATOM 145 CG MET A 9 7.108 -8.867 7.544 1.00 50.00 C ATOM 146 SD MET A 9 8.372 -8.974 8.840 1.00 50.00 S ATOM 147 CE MET A 9 9.395 -10.339 8.276 1.00 75.00 C ATOM 0 HA MET A 9 4.698 -11.104 6.229 1.00 10.00 H new ATOM 0 HB2 MET A 9 5.763 -10.336 8.365 1.00 50.00 H new ATOM 0 HB3 MET A 9 6.948 -10.996 7.256 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.590 -8.657 6.589 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.445 -8.029 7.758 1.00 50.00 H new ATOM 0 HE1 MET A 9 10.352 -10.316 8.797 1.00 75.00 H new ATOM 0 HE2 MET A 9 8.891 -11.282 8.485 1.00 75.00 H new ATOM 0 HE3 MET A 9 9.564 -10.248 7.203 1.00 75.00 H new ATOM 157 N VAL A 10 3.348 -9.344 7.625 1.00 10.00 N ATOM 158 CA VAL A 10 2.311 -8.425 8.112 1.00 10.00 C ATOM 159 C VAL A 10 2.956 -7.181 8.765 1.00 10.00 C ATOM 160 O VAL A 10 4.012 -7.285 9.406 1.00 50.00 O ATOM 161 CB VAL A 10 1.336 -9.139 9.130 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.625 -10.343 8.466 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.069 -9.581 10.424 1.00 50.00 C ATOM 0 H VAL A 10 3.422 -10.201 8.173 1.00 10.00 H new ATOM 0 HA VAL A 10 1.720 -8.106 7.254 1.00 10.00 H new ATOM 0 HB VAL A 10 0.581 -8.407 9.417 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.040 -10.816 9.188 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.044 -9.996 7.611 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.369 -11.065 8.130 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.361 -10.067 11.095 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.866 -10.279 10.170 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.495 -8.707 10.917 1.00 50.00 H new ATOM 173 N GLY A 11 2.334 -6.009 8.558 1.00 10.00 N ATOM 174 CA GLY A 11 2.799 -4.769 9.175 1.00 10.00 C ATOM 175 C GLY A 11 3.911 -4.061 8.402 1.00 10.00 C ATOM 176 O GLY A 11 4.494 -3.108 8.935 1.00 50.00 O ATOM 0 H GLY A 11 1.509 -5.900 7.968 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.954 -4.089 9.278 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.155 -4.989 10.181 1.00 10.00 H new ATOM 180 N ASP A 12 4.223 -4.511 7.163 1.00 10.00 N ATOM 181 CA ASP A 12 5.348 -3.934 6.381 1.00 10.00 C ATOM 182 C ASP A 12 5.029 -2.478 5.981 1.00 10.00 C ATOM 183 O ASP A 12 4.043 -2.234 5.297 1.00 50.00 O ATOM 184 CB ASP A 12 5.662 -4.759 5.105 1.00 50.00 C ATOM 185 CG ASP A 12 6.990 -4.373 4.400 1.00 50.00 C ATOM 186 OD1 ASP A 12 7.743 -3.493 4.886 1.00 50.00 O ATOM 187 OD2 ASP A 12 7.287 -4.958 3.347 1.00 50.00 O ATOM 0 H ASP A 12 3.721 -5.261 6.687 1.00 10.00 H new ATOM 0 HA ASP A 12 6.228 -3.961 7.023 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.700 -5.815 5.371 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.841 -4.638 4.398 1.00 50.00 H new ATOM 192 N THR A 13 5.924 -1.542 6.343 1.00 10.00 N ATOM 193 CA THR A 13 5.664 -0.103 6.241 1.00 10.00 C ATOM 194 C THR A 13 5.664 0.348 4.769 1.00 10.00 C ATOM 195 O THR A 13 6.679 0.248 4.077 1.00 50.00 O ATOM 196 CB THR A 13 6.737 0.688 7.048 1.00 50.00 C ATOM 197 OG1 THR A 13 6.792 0.163 8.383 1.00 50.00 O ATOM 198 CG2 THR A 13 6.436 2.199 7.097 1.00 50.00 C ATOM 0 H THR A 13 6.847 -1.766 6.714 1.00 10.00 H new ATOM 0 HA THR A 13 4.679 0.103 6.660 1.00 10.00 H new ATOM 0 HB THR A 13 7.696 0.567 6.545 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.466 0.653 8.900 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.212 2.706 7.670 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.414 2.599 6.083 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.469 2.362 7.572 1.00 50.00 H new ATOM 206 N VAL A 14 4.488 0.788 4.294 1.00 10.00 N ATOM 207 CA VAL A 14 4.274 1.260 2.913 1.00 10.00 C ATOM 208 C VAL A 14 3.434 2.550 2.905 1.00 10.00 C ATOM 209 O VAL A 14 2.994 3.046 3.952 1.00 50.00 O ATOM 210 CB VAL A 14 3.559 0.179 2.016 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.442 -1.071 1.828 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.161 -0.188 2.583 1.00 50.00 C ATOM 0 H VAL A 14 3.645 0.827 4.866 1.00 10.00 H new ATOM 0 HA VAL A 14 5.262 1.454 2.495 1.00 10.00 H new ATOM 0 HB VAL A 14 3.406 0.617 1.030 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.918 -1.796 1.205 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.377 -0.787 1.346 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.655 -1.515 2.800 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.693 -0.936 1.942 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.271 -0.591 3.590 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.536 0.704 2.615 1.00 50.00 H new ATOM 222 N TRP A 15 3.215 3.071 1.697 1.00 10.00 N ATOM 223 CA TRP A 15 2.351 4.220 1.425 1.00 10.00 C ATOM 224 C TRP A 15 1.343 3.820 0.342 1.00 10.00 C ATOM 225 O TRP A 15 1.627 2.937 -0.478 1.00 50.00 O ATOM 226 CB TRP A 15 3.198 5.436 0.946 1.00 50.00 C ATOM 227 CG TRP A 15 4.128 6.021 1.997 1.00 50.00 C ATOM 228 CD1 TRP A 15 3.934 6.039 3.350 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.377 6.703 1.774 1.00 50.00 C ATOM 230 NE1 TRP A 15 4.981 6.661 3.971 1.00 50.00 N ATOM 231 CE2 TRP A 15 5.875 7.082 3.032 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.121 7.019 0.641 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.076 7.768 3.187 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.317 7.703 0.791 1.00 50.00 C ATOM 235 CH2 TRP A 15 7.784 8.068 2.059 1.00 50.00 C ATOM 0 H TRP A 15 3.648 2.693 0.854 1.00 10.00 H new ATOM 0 HA TRP A 15 1.827 4.512 2.335 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.793 5.130 0.085 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.522 6.219 0.604 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.076 5.621 3.856 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.078 6.790 4.978 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.771 6.735 -0.341 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.435 8.053 4.165 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.897 7.958 -0.083 1.00 50.00 H new ATOM 0 HH2 TRP A 15 8.722 8.597 2.147 1.00 50.00 H new ATOM 246 N VAL A 16 0.169 4.469 0.334 1.00 10.00 N ATOM 247 CA VAL A 16 -0.837 4.285 -0.720 1.00 10.00 C ATOM 248 C VAL A 16 -0.849 5.561 -1.572 1.00 10.00 C ATOM 249 O VAL A 16 -1.298 6.631 -1.127 1.00 50.00 O ATOM 250 CB VAL A 16 -2.269 3.991 -0.142 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.332 3.882 -1.270 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.252 2.703 0.715 1.00 50.00 C ATOM 0 H VAL A 16 -0.108 5.134 1.056 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.573 3.414 -1.320 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.549 4.832 0.492 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.309 3.678 -0.831 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.372 4.820 -1.824 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.062 3.071 -1.947 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.251 2.514 1.108 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.939 1.860 0.099 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.554 2.826 1.543 1.00 50.00 H new ATOM 262 N ARG A 17 -0.264 5.445 -2.767 1.00 10.00 N ATOM 263 CA ARG A 17 -0.152 6.528 -3.733 1.00 10.00 C ATOM 264 C ARG A 17 -1.479 6.670 -4.519 1.00 10.00 C ATOM 265 O ARG A 17 -1.707 5.989 -5.528 1.00 50.00 O ATOM 266 CB ARG A 17 1.072 6.239 -4.651 1.00 50.00 C ATOM 267 CG ARG A 17 1.486 7.405 -5.561 1.00 50.00 C ATOM 268 CD ARG A 17 2.725 7.089 -6.419 1.00 50.00 C ATOM 269 NE ARG A 17 3.089 8.213 -7.306 1.00 50.00 N ATOM 270 CZ ARG A 17 4.064 8.185 -8.224 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.809 7.097 -8.398 1.00 75.00 N ATOM 272 NH2 ARG A 17 4.285 9.260 -8.969 1.00 75.00 N ATOM 0 H ARG A 17 0.153 4.573 -3.092 1.00 10.00 H new ATOM 0 HA ARG A 17 0.017 7.485 -3.238 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.921 5.966 -4.025 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.845 5.374 -5.274 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.653 7.661 -6.216 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.690 8.283 -4.947 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.567 6.855 -5.767 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.532 6.201 -7.021 1.00 50.00 H new ATOM 0 HE ARG A 17 2.556 9.078 -7.212 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.642 6.268 -7.828 1.00 75.00 H new ATOM 0 HH12 ARG A 17 5.548 7.092 -9.101 1.00 75.00 H new ATOM 0 HH21 ARG A 17 3.715 10.096 -8.840 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.025 9.251 -9.671 1.00 75.00 H new ATOM 286 N ARG A 18 -2.362 7.544 -4.007 1.00 10.00 N ATOM 287 CA ARG A 18 -3.698 7.769 -4.566 1.00 10.00 C ATOM 288 C ARG A 18 -3.625 8.759 -5.745 1.00 10.00 C ATOM 289 O ARG A 18 -3.173 9.907 -5.593 1.00 50.00 O ATOM 290 CB ARG A 18 -4.657 8.295 -3.466 1.00 50.00 C ATOM 291 CG ARG A 18 -6.092 8.618 -3.959 1.00 50.00 C ATOM 292 CD ARG A 18 -7.028 9.066 -2.820 1.00 50.00 C ATOM 293 NE ARG A 18 -8.345 9.537 -3.309 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.528 9.357 -2.679 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.597 8.701 -1.519 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.639 9.868 -3.205 1.00 75.00 N ATOM 0 H ARG A 18 -2.163 8.117 -3.187 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.088 6.822 -4.939 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.719 7.552 -2.671 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.227 9.195 -3.028 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.044 9.403 -4.714 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.512 7.736 -4.443 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.178 8.235 -2.131 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.548 9.865 -2.255 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.361 10.040 -4.196 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.749 8.326 -1.094 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -10.498 8.574 -1.057 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.595 10.392 -4.079 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.534 9.735 -2.734 1.00 75.00 H new ATOM 443 N ARG A 27 -0.622 11.265 -5.652 1.00 10.00 N ATOM 444 CA ARG A 27 -0.078 11.711 -4.353 1.00 10.00 C ATOM 445 C ARG A 27 -0.070 10.547 -3.346 1.00 10.00 C ATOM 446 O ARG A 27 -1.102 9.904 -3.134 1.00 50.00 O ATOM 447 CB ARG A 27 -0.912 12.894 -3.795 1.00 50.00 C ATOM 448 CG ARG A 27 -0.364 13.478 -2.470 1.00 50.00 C ATOM 449 CD ARG A 27 -1.186 14.663 -1.943 1.00 50.00 C ATOM 450 NE ARG A 27 -0.566 15.260 -0.739 1.00 50.00 N ATOM 451 CZ ARG A 27 -0.535 16.573 -0.444 1.00 75.00 C ATOM 452 NH1 ARG A 27 -1.074 17.472 -1.262 1.00 75.00 N ATOM 453 NH2 ARG A 27 0.042 16.981 0.674 1.00 75.00 N ATOM 0 HA ARG A 27 0.947 12.047 -4.506 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.946 13.686 -4.543 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.937 12.560 -3.637 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.346 12.692 -1.715 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.667 13.798 -2.621 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.275 15.421 -2.722 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -2.196 14.330 -1.706 1.00 50.00 H new ATOM 0 HE ARG A 27 -0.125 14.622 -0.076 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -1.520 17.171 -2.128 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -1.042 18.463 -1.023 1.00 75.00 H new ATOM 0 HH21 ARG A 27 0.461 16.302 1.309 1.00 75.00 H new ATOM 0 HH22 ARG A 27 0.068 17.975 0.901 1.00 75.00 H new ATOM 467 N TRP A 28 1.098 10.297 -2.728 1.00 10.00 N ATOM 468 CA TRP A 28 1.256 9.248 -1.707 1.00 10.00 C ATOM 469 C TRP A 28 0.605 9.673 -0.378 1.00 10.00 C ATOM 470 O TRP A 28 0.532 10.870 -0.057 1.00 50.00 O ATOM 471 CB TRP A 28 2.757 8.885 -1.500 1.00 50.00 C ATOM 472 CG TRP A 28 3.607 9.986 -0.900 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.314 10.941 -1.571 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.841 10.231 0.502 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.964 11.758 -0.681 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.687 11.343 0.597 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.406 9.612 1.680 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.112 11.852 1.819 1.00 50.00 C ATOM 479 CZ3 TRP A 28 3.825 10.114 2.895 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.672 11.227 2.957 1.00 50.00 C ATOM 0 H TRP A 28 1.955 10.815 -2.922 1.00 10.00 H new ATOM 0 HA TRP A 28 0.744 8.355 -2.065 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.817 8.008 -0.855 1.00 50.00 H new ATOM 0 HB3 TRP A 28 3.183 8.602 -2.463 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.356 11.039 -2.646 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.559 12.548 -0.930 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.752 8.754 1.638 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 5.766 12.710 1.870 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.496 9.643 3.809 1.00 50.00 H new ATOM 0 HH2 TRP A 28 4.985 11.601 3.921 1.00 50.00 H new ATOM 491 N LYS A 29 0.129 8.678 0.379 1.00 10.00 N ATOM 492 CA LYS A 29 -0.438 8.864 1.729 1.00 10.00 C ATOM 493 C LYS A 29 0.164 7.809 2.662 1.00 10.00 C ATOM 494 O LYS A 29 0.408 6.682 2.234 1.00 50.00 O ATOM 495 CB LYS A 29 -1.992 8.739 1.680 1.00 50.00 C ATOM 496 CG LYS A 29 -2.681 9.806 0.798 1.00 50.00 C ATOM 497 CD LYS A 29 -4.194 9.576 0.612 1.00 50.00 C ATOM 498 CE LYS A 29 -4.836 10.683 -0.240 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.707 12.031 0.384 1.00 75.00 N ATOM 0 H LYS A 29 0.125 7.706 0.071 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.195 9.858 2.103 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.255 7.749 1.307 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.384 8.812 2.694 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.524 10.789 1.243 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.202 9.820 -0.181 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.360 8.609 0.137 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.679 9.540 1.587 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.369 10.696 -1.225 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -5.891 10.455 -0.390 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.322 12.705 -0.115 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.990 11.979 1.384 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.719 12.350 0.320 1.00 75.00 H new ATOM 513 N GLY A 30 0.408 8.181 3.927 1.00 10.00 N ATOM 514 CA GLY A 30 0.968 7.266 4.921 1.00 10.00 C ATOM 515 C GLY A 30 0.528 7.639 6.344 1.00 10.00 C ATOM 516 O GLY A 30 -0.293 8.547 6.509 1.00 50.00 O ATOM 0 H GLY A 30 0.223 9.118 4.284 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.652 6.247 4.697 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.056 7.283 4.860 1.00 10.00 H new ATOM 520 N PRO A 31 1.008 6.924 7.409 1.00 10.00 N ATOM 521 CA PRO A 31 1.780 5.658 7.290 1.00 10.00 C ATOM 522 C PRO A 31 0.846 4.419 7.170 1.00 10.00 C ATOM 523 O PRO A 31 -0.002 4.180 8.038 1.00 50.00 O ATOM 524 CB PRO A 31 2.597 5.647 8.610 1.00 50.00 C ATOM 525 CG PRO A 31 1.713 6.349 9.618 1.00 50.00 C ATOM 526 CD PRO A 31 0.864 7.349 8.832 1.00 50.00 C ATOM 0 HA PRO A 31 2.401 5.608 6.396 1.00 10.00 H new ATOM 0 HB2 PRO A 31 2.825 4.629 8.925 1.00 50.00 H new ATOM 0 HB3 PRO A 31 3.549 6.165 8.490 1.00 50.00 H new ATOM 0 HG2 PRO A 31 1.081 5.633 10.144 1.00 50.00 H new ATOM 0 HG3 PRO A 31 2.313 6.858 10.372 1.00 50.00 H new ATOM 0 HD2 PRO A 31 -0.178 7.322 9.151 1.00 50.00 H new ATOM 0 HD3 PRO A 31 1.216 8.370 8.979 1.00 50.00 H new ATOM 534 N TYR A 32 0.988 3.659 6.074 1.00 10.00 N ATOM 535 CA TYR A 32 0.225 2.406 5.840 1.00 10.00 C ATOM 536 C TYR A 32 1.142 1.194 6.017 1.00 10.00 C ATOM 537 O TYR A 32 2.355 1.358 6.170 1.00 50.00 O ATOM 538 CB TYR A 32 -0.441 2.438 4.444 1.00 50.00 C ATOM 539 CG TYR A 32 -1.625 3.416 4.363 1.00 50.00 C ATOM 540 CD1 TYR A 32 -2.917 3.022 4.736 1.00 50.00 C ATOM 541 CD2 TYR A 32 -1.451 4.730 3.932 1.00 50.00 C ATOM 542 CE1 TYR A 32 -3.975 3.910 4.702 1.00 50.00 C ATOM 543 CE2 TYR A 32 -2.507 5.618 3.890 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.766 5.203 4.268 1.00 50.00 C ATOM 545 OH TYR A 32 -4.812 6.100 4.247 1.00 50.00 O ATOM 0 H TYR A 32 1.634 3.889 5.319 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.574 2.322 6.577 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.304 2.716 3.699 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.787 1.436 4.190 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -3.089 2.005 5.056 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -0.470 5.060 3.625 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -4.960 3.594 5.013 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -2.347 6.635 3.562 1.00 50.00 H new ATOM 0 HH TYR A 32 -4.494 6.966 3.916 1.00 50.00 H new ATOM 555 N THR A 33 0.552 -0.023 6.038 1.00 10.00 N ATOM 556 CA THR A 33 1.280 -1.273 6.375 1.00 10.00 C ATOM 557 C THR A 33 0.660 -2.501 5.662 1.00 10.00 C ATOM 558 O THR A 33 -0.479 -2.848 5.951 1.00 50.00 O ATOM 559 CB THR A 33 1.262 -1.521 7.933 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.074 -1.340 8.425 1.00 50.00 O ATOM 561 CG2 THR A 33 2.216 -0.604 8.726 1.00 50.00 C ATOM 0 H THR A 33 -0.435 -0.168 5.824 1.00 10.00 H new ATOM 0 HA THR A 33 2.307 -1.150 6.033 1.00 10.00 H new ATOM 0 HB THR A 33 1.612 -2.542 8.085 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.090 -1.495 9.393 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.145 -0.837 9.788 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.240 -0.764 8.387 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.938 0.437 8.563 1.00 50.00 H new ATOM 569 N VAL A 34 1.414 -3.161 4.750 1.00 10.00 N ATOM 570 CA VAL A 34 0.967 -4.403 4.077 1.00 10.00 C ATOM 571 C VAL A 34 0.846 -5.580 5.079 1.00 10.00 C ATOM 572 O VAL A 34 1.783 -5.857 5.846 1.00 50.00 O ATOM 573 CB VAL A 34 1.935 -4.828 2.903 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.499 -6.158 2.241 1.00 50.00 C ATOM 575 CG2 VAL A 34 2.050 -3.728 1.837 1.00 50.00 C ATOM 0 H VAL A 34 2.342 -2.850 4.462 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.014 -4.180 3.658 1.00 10.00 H new ATOM 0 HB VAL A 34 2.915 -4.979 3.356 1.00 50.00 H new ATOM 0 HG11 VAL A 34 2.194 -6.410 1.440 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.501 -6.953 2.987 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.495 -6.048 1.830 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.724 -4.057 1.046 1.00 50.00 H new ATOM 0 HG22 VAL A 34 1.066 -3.527 1.414 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.442 -2.819 2.293 1.00 50.00 H new ATOM 585 N LEU A 35 -0.332 -6.230 5.066 1.00 10.00 N ATOM 586 CA LEU A 35 -0.609 -7.473 5.812 1.00 10.00 C ATOM 587 C LEU A 35 -0.398 -8.710 4.902 1.00 10.00 C ATOM 588 O LEU A 35 0.119 -9.739 5.350 1.00 50.00 O ATOM 589 CB LEU A 35 -2.062 -7.435 6.358 1.00 50.00 C ATOM 590 CG LEU A 35 -2.409 -6.213 7.272 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.896 -6.222 7.669 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.495 -6.161 8.523 1.00 50.00 C ATOM 0 H LEU A 35 -1.133 -5.901 4.527 1.00 10.00 H new ATOM 0 HA LEU A 35 0.083 -7.551 6.650 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.749 -7.440 5.512 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.243 -8.350 6.921 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.223 -5.308 6.694 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.108 -5.362 8.304 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.513 -6.172 6.772 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -4.122 -7.139 8.213 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.764 -5.300 9.135 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.623 -7.074 9.105 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.455 -6.073 8.210 1.00 50.00 H new ATOM 604 N LEU A 36 -0.796 -8.586 3.619 1.00 10.00 N ATOM 605 CA LEU A 36 -0.689 -9.681 2.618 1.00 10.00 C ATOM 606 C LEU A 36 -0.375 -9.098 1.230 1.00 10.00 C ATOM 607 O LEU A 36 -0.779 -7.983 0.917 1.00 50.00 O ATOM 608 CB LEU A 36 -2.012 -10.507 2.549 1.00 50.00 C ATOM 609 CG LEU A 36 -2.135 -11.546 1.372 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.134 -12.712 1.536 1.00 50.00 C ATOM 611 CD2 LEU A 36 -3.578 -12.050 1.211 1.00 50.00 C ATOM 0 H LEU A 36 -1.200 -7.728 3.243 1.00 10.00 H new ATOM 0 HA LEU A 36 0.119 -10.344 2.927 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.128 -11.044 3.491 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -2.846 -9.809 2.475 1.00 50.00 H new ATOM 0 HG LEU A 36 -1.873 -11.026 0.451 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.248 -13.409 0.706 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.117 -12.320 1.544 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.330 -13.231 2.474 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -3.624 -12.765 0.390 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -3.899 -12.535 2.133 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.236 -11.208 0.996 1.00 50.00 H new ATOM 623 N THR A 37 0.349 -9.868 0.409 1.00 10.00 N ATOM 624 CA THR A 37 0.585 -9.555 -1.006 1.00 10.00 C ATOM 625 C THR A 37 -0.125 -10.596 -1.882 1.00 10.00 C ATOM 626 O THR A 37 0.008 -11.791 -1.639 1.00 50.00 O ATOM 627 CB THR A 37 2.113 -9.536 -1.325 1.00 50.00 C ATOM 628 OG1 THR A 37 2.728 -10.762 -0.887 1.00 50.00 O ATOM 629 CG2 THR A 37 2.793 -8.343 -0.649 1.00 50.00 C ATOM 0 H THR A 37 0.792 -10.735 0.711 1.00 10.00 H new ATOM 0 HA THR A 37 0.184 -8.564 -1.219 1.00 10.00 H new ATOM 0 HB THR A 37 2.235 -9.440 -2.404 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.050 -11.468 -0.835 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.857 -8.349 -0.885 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.347 -7.417 -1.011 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.660 -8.412 0.431 1.00 50.00 H new ATOM 637 N THR A 38 -0.891 -10.128 -2.868 1.00 10.00 N ATOM 638 CA THR A 38 -1.584 -10.975 -3.855 1.00 10.00 C ATOM 639 C THR A 38 -1.203 -10.453 -5.268 1.00 10.00 C ATOM 640 O THR A 38 -0.880 -9.260 -5.399 1.00 50.00 O ATOM 641 CB THR A 38 -3.136 -10.902 -3.581 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.410 -11.286 -2.216 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.991 -11.772 -4.520 1.00 50.00 C ATOM 0 H THR A 38 -1.054 -9.131 -3.011 1.00 10.00 H new ATOM 0 HA THR A 38 -1.290 -12.022 -3.783 1.00 10.00 H new ATOM 0 HB THR A 38 -3.418 -9.866 -3.772 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.351 -11.547 -2.132 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.044 -11.661 -4.261 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.836 -11.455 -5.551 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.699 -12.817 -4.414 1.00 50.00 H new ATOM 651 N PRO A 39 -1.124 -11.327 -6.338 1.00 10.00 N ATOM 652 CA PRO A 39 -0.896 -10.866 -7.737 1.00 10.00 C ATOM 653 C PRO A 39 -1.815 -9.682 -8.144 1.00 10.00 C ATOM 654 O PRO A 39 -3.046 -9.799 -8.091 1.00 50.00 O ATOM 655 CB PRO A 39 -1.155 -12.148 -8.603 1.00 50.00 C ATOM 656 CG PRO A 39 -1.709 -13.182 -7.650 1.00 50.00 C ATOM 657 CD PRO A 39 -1.165 -12.818 -6.281 1.00 50.00 C ATOM 0 HA PRO A 39 0.108 -10.464 -7.874 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.860 -11.940 -9.408 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.234 -12.499 -9.068 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.799 -13.172 -7.653 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -1.399 -14.186 -7.939 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -1.811 -13.176 -5.479 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.177 -13.245 -6.110 1.00 50.00 H new ATOM 665 N THR A 40 -1.161 -8.523 -8.456 1.00 10.00 N ATOM 666 CA THR A 40 -1.802 -7.277 -8.965 1.00 10.00 C ATOM 667 C THR A 40 -2.551 -6.484 -7.851 1.00 10.00 C ATOM 668 O THR A 40 -3.050 -5.374 -8.100 1.00 50.00 O ATOM 669 CB THR A 40 -2.750 -7.579 -10.198 1.00 50.00 C ATOM 670 OG1 THR A 40 -2.072 -8.477 -11.107 1.00 50.00 O ATOM 671 CG2 THR A 40 -3.178 -6.319 -10.978 1.00 50.00 C ATOM 0 H THR A 40 -0.150 -8.431 -8.357 1.00 10.00 H new ATOM 0 HA THR A 40 -0.994 -6.632 -9.311 1.00 10.00 H new ATOM 0 HB THR A 40 -3.657 -8.023 -9.789 1.00 50.00 H new ATOM 0 HG1 THR A 40 -2.654 -8.669 -11.872 1.00 50.00 H new ATOM 0 HG21 THR A 40 -3.825 -6.606 -11.807 1.00 50.00 H new ATOM 0 HG22 THR A 40 -3.718 -5.645 -10.313 1.00 50.00 H new ATOM 0 HG23 THR A 40 -2.294 -5.814 -11.367 1.00 50.00 H new ATOM 679 N ALA A 41 -2.578 -7.013 -6.613 1.00 10.00 N ATOM 680 CA ALA A 41 -3.369 -6.419 -5.520 1.00 10.00 C ATOM 681 C ALA A 41 -2.693 -6.677 -4.160 1.00 10.00 C ATOM 682 O ALA A 41 -2.479 -7.820 -3.782 1.00 50.00 O ATOM 683 CB ALA A 41 -4.795 -7.011 -5.563 1.00 50.00 C ATOM 0 H ALA A 41 -2.061 -7.851 -6.345 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.428 -5.338 -5.649 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.392 -6.580 -4.759 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -5.257 -6.779 -6.523 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.744 -8.093 -5.437 1.00 50.00 H new ATOM 689 N LEU A 42 -2.366 -5.609 -3.416 1.00 10.00 N ATOM 690 CA LEU A 42 -1.682 -5.718 -2.115 1.00 10.00 C ATOM 691 C LEU A 42 -2.660 -5.362 -0.985 1.00 10.00 C ATOM 692 O LEU A 42 -3.265 -4.284 -0.990 1.00 50.00 O ATOM 693 CB LEU A 42 -0.421 -4.806 -2.080 1.00 50.00 C ATOM 694 CG LEU A 42 0.598 -5.018 -3.250 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.862 -4.164 -3.068 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.954 -6.509 -3.452 1.00 50.00 C ATOM 0 H LEU A 42 -2.567 -4.649 -3.696 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.347 -6.745 -1.971 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.746 -3.766 -2.089 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.098 -4.970 -1.136 1.00 50.00 H new ATOM 0 HG LEU A 42 0.100 -4.680 -4.159 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.543 -4.340 -3.901 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.588 -3.109 -3.041 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.353 -4.436 -2.134 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.663 -6.606 -4.274 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.400 -6.903 -2.539 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.049 -7.071 -3.686 1.00 50.00 H new ATOM 708 N LYS A 43 -2.802 -6.283 -0.023 1.00 10.00 N ATOM 709 CA LYS A 43 -3.691 -6.119 1.132 1.00 10.00 C ATOM 710 C LYS A 43 -2.960 -5.319 2.208 1.00 10.00 C ATOM 711 O LYS A 43 -1.986 -5.800 2.797 1.00 50.00 O ATOM 712 CB LYS A 43 -4.102 -7.505 1.680 1.00 50.00 C ATOM 713 CG LYS A 43 -4.973 -7.469 2.961 1.00 50.00 C ATOM 714 CD LYS A 43 -5.420 -8.873 3.414 1.00 50.00 C ATOM 715 CE LYS A 43 -6.238 -9.606 2.333 1.00 50.00 C ATOM 716 NZ LYS A 43 -7.434 -8.827 1.929 1.00 75.00 N ATOM 0 H LYS A 43 -2.298 -7.170 -0.026 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.593 -5.585 0.833 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.648 -8.040 0.902 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.199 -8.079 1.888 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -4.411 -6.994 3.765 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -5.853 -6.852 2.780 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -4.542 -9.467 3.666 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -6.018 -8.786 4.321 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -5.610 -9.787 1.461 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -6.548 -10.581 2.710 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.013 -9.394 1.277 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -7.994 -8.589 2.772 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.134 -7.952 1.454 1.00 75.00 H new ATOM 730 N VAL A 44 -3.433 -4.089 2.420 1.00 10.00 N ATOM 731 CA VAL A 44 -2.857 -3.120 3.360 1.00 10.00 C ATOM 732 C VAL A 44 -3.858 -2.870 4.517 1.00 10.00 C ATOM 733 O VAL A 44 -5.076 -2.920 4.304 1.00 50.00 O ATOM 734 CB VAL A 44 -2.535 -1.776 2.598 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.960 -0.710 3.544 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.571 -2.027 1.405 1.00 50.00 C ATOM 0 H VAL A 44 -4.251 -3.728 1.929 1.00 10.00 H new ATOM 0 HA VAL A 44 -1.930 -3.512 3.779 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.477 -1.395 2.204 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.751 0.200 2.982 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.683 -0.493 4.330 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.037 -1.080 3.991 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.366 -1.084 0.898 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.637 -2.450 1.775 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.033 -2.723 0.704 1.00 50.00 H new ATOM 746 N ASP A 45 -3.334 -2.632 5.732 1.00 10.00 N ATOM 747 CA ASP A 45 -4.132 -2.310 6.919 1.00 10.00 C ATOM 748 C ASP A 45 -4.718 -0.891 6.784 1.00 10.00 C ATOM 749 O ASP A 45 -3.987 0.072 6.511 1.00 50.00 O ATOM 750 CB ASP A 45 -3.253 -2.426 8.191 1.00 50.00 C ATOM 751 CG ASP A 45 -4.041 -2.287 9.514 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.616 -3.295 9.982 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.074 -1.178 10.092 1.00 50.00 O ATOM 0 H ASP A 45 -2.331 -2.659 5.915 1.00 10.00 H new ATOM 0 HA ASP A 45 -4.957 -3.017 7.006 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.745 -3.390 8.182 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.480 -1.658 8.158 1.00 50.00 H new ATOM 758 N GLY A 46 -6.043 -0.786 6.968 1.00 10.00 N ATOM 759 CA GLY A 46 -6.786 0.455 6.744 1.00 10.00 C ATOM 760 C GLY A 46 -7.542 0.449 5.430 1.00 10.00 C ATOM 761 O GLY A 46 -8.212 1.431 5.101 1.00 50.00 O ATOM 0 H GLY A 46 -6.627 -1.563 7.277 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.489 0.607 7.563 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.094 1.297 6.758 1.00 10.00 H new ATOM 765 N ILE A 47 -7.415 -0.652 4.665 1.00 10.00 N ATOM 766 CA ILE A 47 -8.054 -0.811 3.349 1.00 10.00 C ATOM 767 C ILE A 47 -9.116 -1.927 3.431 1.00 10.00 C ATOM 768 O ILE A 47 -8.950 -2.878 4.210 1.00 50.00 O ATOM 769 CB ILE A 47 -6.971 -1.152 2.255 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.848 -0.057 2.222 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.598 -1.356 0.851 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.319 1.366 1.951 1.00 50.00 C ATOM 0 H ILE A 47 -6.861 -1.461 4.947 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.540 0.122 3.064 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.516 -2.101 2.537 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.325 -0.071 3.178 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.121 -0.331 1.457 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.812 -1.589 0.132 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.312 -2.179 0.887 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.111 -0.444 0.546 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.462 2.039 1.950 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.813 1.407 0.980 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.020 1.672 2.728 1.00 50.00 H new ATOM 784 N ALA A 48 -10.191 -1.799 2.621 1.00 10.00 N ATOM 785 CA ALA A 48 -11.344 -2.717 2.624 1.00 10.00 C ATOM 786 C ALA A 48 -10.937 -4.177 2.338 1.00 10.00 C ATOM 787 O ALA A 48 -11.396 -5.094 3.033 1.00 50.00 O ATOM 788 CB ALA A 48 -12.397 -2.226 1.618 1.00 50.00 C ATOM 0 H ALA A 48 -10.280 -1.045 1.940 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.774 -2.712 3.626 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.249 -2.906 1.622 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.730 -1.226 1.898 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.961 -2.197 0.620 1.00 50.00 H new ATOM 794 N ALA A 49 -10.088 -4.388 1.311 1.00 10.00 N ATOM 795 CA ALA A 49 -9.503 -5.714 1.030 1.00 10.00 C ATOM 796 C ALA A 49 -8.116 -5.588 0.375 1.00 10.00 C ATOM 797 O ALA A 49 -7.127 -6.090 0.914 1.00 50.00 O ATOM 798 CB ALA A 49 -10.453 -6.541 0.142 1.00 50.00 C ATOM 0 H ALA A 49 -9.793 -3.657 0.663 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.373 -6.233 1.980 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.008 -7.516 -0.057 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.406 -6.674 0.654 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.618 -6.018 -0.800 1.00 50.00 H new ATOM 804 N TRP A 50 -8.047 -4.903 -0.779 1.00 10.00 N ATOM 805 CA TRP A 50 -6.792 -4.743 -1.557 1.00 10.00 C ATOM 806 C TRP A 50 -6.710 -3.348 -2.212 1.00 10.00 C ATOM 807 O TRP A 50 -7.735 -2.769 -2.595 1.00 50.00 O ATOM 808 CB TRP A 50 -6.678 -5.820 -2.676 1.00 50.00 C ATOM 809 CG TRP A 50 -6.458 -7.250 -2.206 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.282 -7.804 -1.785 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.423 -8.315 -2.173 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.464 -9.121 -1.456 1.00 50.00 N ATOM 813 CE2 TRP A 50 -6.763 -9.466 -1.696 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.777 -8.406 -2.503 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.412 -10.684 -1.520 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.423 -9.615 -2.333 1.00 50.00 C ATOM 817 CH2 TRP A 50 -8.739 -10.743 -1.851 1.00 50.00 C ATOM 0 H TRP A 50 -8.853 -4.444 -1.203 1.00 10.00 H new ATOM 0 HA TRP A 50 -5.971 -4.862 -0.850 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.589 -5.791 -3.274 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.855 -5.545 -3.335 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.341 -7.277 -1.721 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -4.744 -9.744 -1.090 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.309 -7.547 -2.884 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -6.890 -11.548 -1.137 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.473 -9.694 -2.575 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.271 -11.676 -1.739 1.00 50.00 H new ATOM 828 N ILE A 51 -5.477 -2.827 -2.329 1.00 10.00 N ATOM 829 CA ILE A 51 -5.135 -1.705 -3.229 1.00 10.00 C ATOM 830 C ILE A 51 -4.453 -2.289 -4.477 1.00 10.00 C ATOM 831 O ILE A 51 -3.648 -3.213 -4.356 1.00 50.00 O ATOM 832 CB ILE A 51 -4.185 -0.645 -2.529 1.00 50.00 C ATOM 833 CG1 ILE A 51 -4.944 0.098 -1.389 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.575 0.372 -3.536 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.137 0.932 -1.846 1.00 50.00 C ATOM 0 H ILE A 51 -4.679 -3.174 -1.797 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.049 -1.175 -3.497 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.351 -1.201 -2.100 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.291 -0.638 -0.664 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.241 0.750 -0.870 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.934 1.073 -3.002 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.986 -0.163 -4.281 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.377 0.919 -4.032 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.599 1.410 -0.982 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.800 1.696 -2.546 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.866 0.287 -2.337 1.00 50.00 H new ATOM 847 N HIS A 52 -4.799 -1.758 -5.663 1.00 10.00 N ATOM 848 CA HIS A 52 -4.168 -2.144 -6.934 1.00 10.00 C ATOM 849 C HIS A 52 -2.656 -1.819 -6.828 1.00 10.00 C ATOM 850 O HIS A 52 -2.314 -0.658 -6.630 1.00 50.00 O ATOM 851 CB HIS A 52 -4.837 -1.357 -8.092 1.00 50.00 C ATOM 852 CG HIS A 52 -4.525 -1.849 -9.477 1.00 50.00 C ATOM 853 ND1 HIS A 52 -3.333 -1.624 -10.120 1.00 50.00 N ATOM 854 CD2 HIS A 52 -5.287 -2.555 -10.354 1.00 50.00 C ATOM 855 CE1 HIS A 52 -3.378 -2.171 -11.316 1.00 50.00 C ATOM 856 NE2 HIS A 52 -4.545 -2.736 -11.480 1.00 50.00 N ATOM 0 H HIS A 52 -5.525 -1.049 -5.765 1.00 10.00 H new ATOM 0 HA HIS A 52 -4.293 -3.208 -7.136 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.917 -1.386 -7.950 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.534 -0.312 -8.020 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -6.294 -2.907 -10.188 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -2.580 -2.156 -12.044 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -4.850 -3.233 -12.317 1.00 50.00 H new ATOM 865 N ALA A 53 -1.791 -2.858 -6.958 1.00 10.00 N ATOM 866 CA ALA A 53 -0.348 -2.836 -6.561 1.00 10.00 C ATOM 867 C ALA A 53 0.464 -1.675 -7.162 1.00 10.00 C ATOM 868 O ALA A 53 1.444 -1.228 -6.556 1.00 50.00 O ATOM 869 CB ALA A 53 0.305 -4.200 -6.891 1.00 50.00 C ATOM 0 H ALA A 53 -2.077 -3.755 -7.349 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.330 -2.661 -5.485 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.355 -4.180 -6.601 1.00 50.00 H new ATOM 0 HB2 ALA A 53 -0.208 -4.991 -6.344 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.228 -4.391 -7.961 1.00 50.00 H new ATOM 875 N ALA A 54 0.031 -1.180 -8.332 1.00 10.00 N ATOM 876 CA ALA A 54 0.660 -0.029 -9.014 1.00 10.00 C ATOM 877 C ALA A 54 0.418 1.324 -8.283 1.00 10.00 C ATOM 878 O ALA A 54 0.923 2.364 -8.714 1.00 50.00 O ATOM 879 CB ALA A 54 0.161 0.023 -10.462 1.00 50.00 C ATOM 0 H ALA A 54 -0.767 -1.565 -8.836 1.00 10.00 H new ATOM 0 HA ALA A 54 1.740 -0.177 -8.997 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.619 0.869 -10.975 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.431 -0.901 -10.973 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.923 0.138 -10.469 1.00 50.00 H new ATOM 885 N HIS A 55 -0.360 1.295 -7.184 1.00 10.00 N ATOM 886 CA HIS A 55 -0.652 2.469 -6.332 1.00 10.00 C ATOM 887 C HIS A 55 -0.074 2.271 -4.919 1.00 10.00 C ATOM 888 O HIS A 55 -0.486 2.955 -3.982 1.00 50.00 O ATOM 889 CB HIS A 55 -2.190 2.694 -6.224 1.00 50.00 C ATOM 890 CG HIS A 55 -2.860 3.105 -7.498 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.766 4.375 -8.017 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.651 2.415 -8.348 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.465 4.444 -9.129 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.011 3.272 -9.350 1.00 50.00 N ATOM 0 H HIS A 55 -0.812 0.442 -6.856 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.188 3.341 -6.793 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.653 1.773 -5.868 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.378 3.458 -5.469 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.237 5.143 -7.604 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.944 1.380 -8.254 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.571 5.318 -9.754 1.00 50.00 H new ATOM 903 N VAL A 56 0.865 1.323 -4.755 1.00 10.00 N ATOM 904 CA VAL A 56 1.533 1.074 -3.458 1.00 10.00 C ATOM 905 C VAL A 56 3.038 1.359 -3.602 1.00 10.00 C ATOM 906 O VAL A 56 3.666 0.923 -4.572 1.00 50.00 O ATOM 907 CB VAL A 56 1.312 -0.402 -2.947 1.00 50.00 C ATOM 908 CG1 VAL A 56 1.922 -0.613 -1.536 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.188 -0.781 -2.946 1.00 50.00 C ATOM 0 H VAL A 56 1.182 0.711 -5.507 1.00 10.00 H new ATOM 0 HA VAL A 56 1.090 1.741 -2.718 1.00 10.00 H new ATOM 0 HB VAL A 56 1.830 -1.061 -3.643 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.751 -1.641 -1.216 1.00 50.00 H new ATOM 0 HG12 VAL A 56 2.994 -0.417 -1.570 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.450 0.070 -0.830 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.305 -1.804 -2.589 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.734 -0.103 -2.290 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.584 -0.703 -3.959 1.00 50.00 H new ATOM 919 N LYS A 57 3.600 2.095 -2.637 1.00 10.00 N ATOM 920 CA LYS A 57 5.024 2.450 -2.600 1.00 10.00 C ATOM 921 C LYS A 57 5.645 1.925 -1.298 1.00 10.00 C ATOM 922 O LYS A 57 5.189 2.289 -0.214 1.00 50.00 O ATOM 923 CB LYS A 57 5.183 3.993 -2.697 1.00 50.00 C ATOM 924 CG LYS A 57 6.650 4.491 -2.626 1.00 50.00 C ATOM 925 CD LYS A 57 6.790 6.024 -2.780 1.00 50.00 C ATOM 926 CE LYS A 57 8.256 6.497 -2.655 1.00 50.00 C ATOM 927 NZ LYS A 57 9.125 5.931 -3.724 1.00 75.00 N ATOM 0 H LYS A 57 3.071 2.467 -1.848 1.00 10.00 H new ATOM 0 HA LYS A 57 5.539 1.995 -3.446 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.741 4.333 -3.634 1.00 50.00 H new ATOM 0 HB3 LYS A 57 4.615 4.456 -1.890 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.082 4.189 -1.672 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.230 4.001 -3.408 1.00 50.00 H new ATOM 0 HD2 LYS A 57 6.395 6.327 -3.750 1.00 50.00 H new ATOM 0 HD3 LYS A 57 6.185 6.520 -2.021 1.00 50.00 H new ATOM 0 HE2 LYS A 57 8.290 7.586 -2.701 1.00 50.00 H new ATOM 0 HE3 LYS A 57 8.647 6.207 -1.680 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 10.078 6.341 -3.650 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 9.183 4.899 -3.614 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 8.722 6.157 -4.655 1.00 75.00 H new ATOM 941 N ALA A 58 6.672 1.070 -1.413 1.00 10.00 N ATOM 942 CA ALA A 58 7.391 0.509 -0.256 1.00 10.00 C ATOM 943 C ALA A 58 8.119 1.624 0.528 1.00 10.00 C ATOM 944 O ALA A 58 8.987 2.308 -0.023 1.00 50.00 O ATOM 945 CB ALA A 58 8.384 -0.562 -0.737 1.00 50.00 C ATOM 0 H ALA A 58 7.029 0.747 -2.312 1.00 10.00 H new ATOM 0 HA ALA A 58 6.672 0.045 0.419 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.915 -0.976 0.120 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.842 -1.358 -1.247 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.100 -0.112 -1.425 1.00 50.00 H new ATOM 951 N ALA A 59 7.739 1.814 1.805 1.00 10.00 N ATOM 952 CA ALA A 59 8.335 2.836 2.694 1.00 10.00 C ATOM 953 C ALA A 59 9.371 2.181 3.623 1.00 10.00 C ATOM 954 O ALA A 59 9.434 0.947 3.719 1.00 50.00 O ATOM 955 CB ALA A 59 7.231 3.553 3.486 1.00 50.00 C ATOM 0 H ALA A 59 7.008 1.262 2.254 1.00 10.00 H new ATOM 0 HA ALA A 59 8.852 3.586 2.095 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.679 4.303 4.137 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.543 4.038 2.794 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.686 2.827 4.090 1.00 50.00 H new