USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 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 Set 1.1: A 29 LYS NZ :NH3+ 150:sc= -0.627 (180deg=-2.76!) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.301 USER MOD Single : A 9 MET CE :methyl -160:sc= -0.089 (180deg=-0.554) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 48:sc= 0.108 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0.141 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.149) USER MOD Single : A 52 HIS : no HD1:sc= -0.0789 X(o=-0.079,f=-0.24) USER MOD Single : A 55 HIS : no HE2:sc= 0.604 K(o=0.6,f=-1.9!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 6.113 -9.519 4.509 1.00 10.00 N ATOM 141 CA MET A 9 6.127 -9.451 5.984 1.00 10.00 C ATOM 142 C MET A 9 4.913 -8.668 6.529 1.00 10.00 C ATOM 143 O MET A 9 4.556 -7.619 5.982 1.00 50.00 O ATOM 144 CB MET A 9 7.464 -8.821 6.487 1.00 50.00 C ATOM 145 CG MET A 9 7.762 -7.395 5.987 1.00 50.00 C ATOM 146 SD MET A 9 9.213 -6.668 6.781 1.00 50.00 S ATOM 147 CE MET A 9 8.686 -6.536 8.495 1.00 75.00 C ATOM 0 HA MET A 9 6.056 -10.470 6.365 1.00 10.00 H new ATOM 0 HB2 MET A 9 7.450 -8.808 7.577 1.00 50.00 H new ATOM 0 HB3 MET A 9 8.286 -9.471 6.186 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.916 -7.417 4.908 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.895 -6.761 6.172 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.308 -5.805 9.012 1.00 75.00 H new ATOM 0 HE2 MET A 9 7.645 -6.216 8.532 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.785 -7.506 8.982 1.00 75.00 H new ATOM 157 N VAL A 10 4.257 -9.215 7.573 1.00 10.00 N ATOM 158 CA VAL A 10 3.087 -8.573 8.193 1.00 10.00 C ATOM 159 C VAL A 10 3.543 -7.269 8.885 1.00 10.00 C ATOM 160 O VAL A 10 4.417 -7.282 9.763 1.00 50.00 O ATOM 161 CB VAL A 10 2.311 -9.562 9.170 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.953 -10.878 8.432 1.00 50.00 C ATOM 163 CG2 VAL A 10 3.070 -9.869 10.484 1.00 50.00 C ATOM 0 H VAL A 10 4.521 -10.102 8.003 1.00 10.00 H new ATOM 0 HA VAL A 10 2.361 -8.316 7.422 1.00 10.00 H new ATOM 0 HB VAL A 10 1.399 -9.042 9.464 1.00 50.00 H new ATOM 0 HG11 VAL A 10 1.423 -11.544 9.113 1.00 50.00 H new ATOM 0 HG12 VAL A 10 1.317 -10.653 7.575 1.00 50.00 H new ATOM 0 HG13 VAL A 10 2.867 -11.363 8.088 1.00 50.00 H new ATOM 0 HG21 VAL A 10 2.477 -10.549 11.096 1.00 50.00 H new ATOM 0 HG22 VAL A 10 4.029 -10.333 10.251 1.00 50.00 H new ATOM 0 HG23 VAL A 10 3.239 -8.942 11.032 1.00 50.00 H new ATOM 173 N GLY A 11 3.012 -6.134 8.412 1.00 10.00 N ATOM 174 CA GLY A 11 3.497 -4.821 8.827 1.00 10.00 C ATOM 175 C GLY A 11 4.405 -4.152 7.783 1.00 10.00 C ATOM 176 O GLY A 11 5.037 -3.148 8.108 1.00 50.00 O ATOM 0 H GLY A 11 2.245 -6.104 7.740 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.644 -4.172 9.026 1.00 10.00 H new ATOM 0 HA3 GLY A 11 4.045 -4.923 9.764 1.00 10.00 H new ATOM 180 N ASP A 12 4.493 -4.710 6.543 1.00 10.00 N ATOM 181 CA ASP A 12 5.352 -4.145 5.449 1.00 10.00 C ATOM 182 C ASP A 12 4.942 -2.682 5.160 1.00 10.00 C ATOM 183 O ASP A 12 3.941 -2.445 4.483 1.00 50.00 O ATOM 184 CB ASP A 12 5.226 -4.997 4.147 1.00 50.00 C ATOM 185 CG ASP A 12 6.149 -4.582 2.959 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.989 -3.652 3.087 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.997 -5.180 1.868 1.00 50.00 O ATOM 0 H ASP A 12 3.982 -5.550 6.271 1.00 10.00 H new ATOM 0 HA ASP A 12 6.390 -4.172 5.780 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.436 -6.037 4.397 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.191 -4.953 3.808 1.00 50.00 H new ATOM 192 N THR A 13 5.731 -1.710 5.661 1.00 10.00 N ATOM 193 CA THR A 13 5.329 -0.301 5.638 1.00 10.00 C ATOM 194 C THR A 13 5.412 0.249 4.214 1.00 10.00 C ATOM 195 O THR A 13 6.487 0.316 3.610 1.00 50.00 O ATOM 196 CB THR A 13 6.173 0.576 6.602 1.00 50.00 C ATOM 197 OG1 THR A 13 6.152 -0.021 7.906 1.00 50.00 O ATOM 198 CG2 THR A 13 5.631 2.028 6.688 1.00 50.00 C ATOM 0 H THR A 13 6.644 -1.880 6.083 1.00 10.00 H new ATOM 0 HA THR A 13 4.297 -0.257 5.987 1.00 10.00 H new ATOM 0 HB THR A 13 7.191 0.627 6.216 1.00 50.00 H new ATOM 0 HG1 THR A 13 6.684 0.523 8.524 1.00 50.00 H new ATOM 0 HG21 THR A 13 6.250 2.607 7.373 1.00 50.00 H new ATOM 0 HG22 THR A 13 5.658 2.486 5.699 1.00 50.00 H new ATOM 0 HG23 THR A 13 4.604 2.012 7.053 1.00 50.00 H new ATOM 206 N VAL A 14 4.235 0.566 3.690 1.00 10.00 N ATOM 207 CA VAL A 14 4.037 1.136 2.368 1.00 10.00 C ATOM 208 C VAL A 14 3.247 2.444 2.500 1.00 10.00 C ATOM 209 O VAL A 14 2.875 2.876 3.600 1.00 50.00 O ATOM 210 CB VAL A 14 3.269 0.135 1.418 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.082 -1.163 1.199 1.00 50.00 C ATOM 212 CG2 VAL A 14 1.843 -0.165 1.950 1.00 50.00 C ATOM 0 H VAL A 14 3.360 0.427 4.195 1.00 10.00 H new ATOM 0 HA VAL A 14 5.013 1.331 1.923 1.00 10.00 H new ATOM 0 HB VAL A 14 3.157 0.617 0.447 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.528 -1.833 0.541 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.042 -0.919 0.744 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.250 -1.653 2.158 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.341 -0.857 1.274 1.00 50.00 H new ATOM 0 HG22 VAL A 14 1.911 -0.612 2.942 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.274 0.763 2.009 1.00 50.00 H new ATOM 222 N TRP A 15 3.003 3.054 1.356 1.00 10.00 N ATOM 223 CA TRP A 15 2.186 4.246 1.204 1.00 10.00 C ATOM 224 C TRP A 15 1.106 3.919 0.172 1.00 10.00 C ATOM 225 O TRP A 15 1.332 3.089 -0.715 1.00 50.00 O ATOM 226 CB TRP A 15 3.075 5.450 0.748 1.00 50.00 C ATOM 227 CG TRP A 15 4.049 5.961 1.808 1.00 50.00 C ATOM 228 CD1 TRP A 15 3.898 5.881 3.164 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.299 6.651 1.602 1.00 50.00 C ATOM 230 NE1 TRP A 15 4.949 6.478 3.802 1.00 50.00 N ATOM 231 CE2 TRP A 15 5.822 6.958 2.874 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.024 7.042 0.476 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.028 7.639 3.048 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.224 7.716 0.646 1.00 50.00 C ATOM 235 CH2 TRP A 15 7.716 8.010 1.925 1.00 50.00 C ATOM 0 H TRP A 15 3.383 2.720 0.470 1.00 10.00 H new ATOM 0 HA TRP A 15 1.722 4.536 2.147 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.642 5.152 -0.134 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.424 6.271 0.446 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.063 5.411 3.663 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.061 6.552 4.813 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.655 6.823 -0.515 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.405 7.865 4.035 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.789 8.020 -0.223 1.00 50.00 H new ATOM 0 HH2 TRP A 15 8.653 8.538 2.026 1.00 50.00 H new ATOM 246 N VAL A 16 -0.069 4.562 0.286 1.00 10.00 N ATOM 247 CA VAL A 16 -1.147 4.387 -0.693 1.00 10.00 C ATOM 248 C VAL A 16 -1.186 5.651 -1.556 1.00 10.00 C ATOM 249 O VAL A 16 -1.608 6.736 -1.123 1.00 50.00 O ATOM 250 CB VAL A 16 -2.556 4.094 -0.034 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.679 4.047 -1.104 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.508 2.758 0.747 1.00 50.00 C ATOM 0 H VAL A 16 -0.293 5.205 1.045 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.937 3.504 -1.297 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.783 4.907 0.656 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.634 3.844 -0.620 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.730 5.006 -1.620 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.462 3.258 -1.824 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.482 2.564 1.197 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -2.256 1.946 0.064 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.752 2.821 1.530 1.00 50.00 H new ATOM 262 N ARG A 17 -0.662 5.463 -2.767 1.00 10.00 N ATOM 263 CA ARG A 17 -0.427 6.503 -3.758 1.00 10.00 C ATOM 264 C ARG A 17 -1.744 6.811 -4.512 1.00 10.00 C ATOM 265 O ARG A 17 -2.083 6.154 -5.498 1.00 50.00 O ATOM 266 CB ARG A 17 0.694 5.966 -4.699 1.00 50.00 C ATOM 267 CG ARG A 17 1.220 6.963 -5.731 1.00 50.00 C ATOM 268 CD ARG A 17 2.276 6.348 -6.665 1.00 50.00 C ATOM 269 NE ARG A 17 2.780 7.332 -7.641 1.00 50.00 N ATOM 270 CZ ARG A 17 2.938 7.112 -8.958 1.00 50.00 C ATOM 271 NH1 ARG A 17 2.622 5.935 -9.495 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.446 8.073 -9.726 1.00 75.00 N ATOM 0 H ARG A 17 -0.379 4.540 -3.095 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.107 7.444 -3.310 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.530 5.630 -4.085 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.314 5.091 -5.226 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.387 7.337 -6.327 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.652 7.820 -5.215 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.107 5.965 -6.073 1.00 50.00 H new ATOM 0 HD3 ARG A 17 1.843 5.499 -7.194 1.00 50.00 H new ATOM 0 HE ARG A 17 3.029 8.256 -7.288 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.255 5.188 -8.906 1.00 75.00 H new ATOM 0 HH12 ARG A 17 2.747 5.781 -10.496 1.00 75.00 H new ATOM 0 HH21 ARG A 17 3.712 8.968 -9.314 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.569 7.915 -10.726 1.00 75.00 H new ATOM 286 N ARG A 18 -2.490 7.804 -4.006 1.00 10.00 N ATOM 287 CA ARG A 18 -3.860 8.109 -4.468 1.00 10.00 C ATOM 288 C ARG A 18 -3.845 9.017 -5.719 1.00 10.00 C ATOM 289 O ARG A 18 -3.261 10.103 -5.702 1.00 50.00 O ATOM 290 CB ARG A 18 -4.656 8.784 -3.316 1.00 50.00 C ATOM 291 CG ARG A 18 -6.138 9.060 -3.655 1.00 50.00 C ATOM 292 CD ARG A 18 -6.911 9.736 -2.507 1.00 50.00 C ATOM 293 NE ARG A 18 -8.326 9.930 -2.861 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.260 10.527 -2.094 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.959 10.995 -0.883 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.498 10.649 -2.550 1.00 75.00 N ATOM 0 H ARG A 18 -2.163 8.422 -3.263 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.347 7.175 -4.748 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.608 8.147 -2.433 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.172 9.725 -3.056 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.189 9.694 -4.540 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.627 8.119 -3.908 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.839 9.125 -1.607 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.456 10.699 -2.276 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.628 9.581 -3.770 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.009 10.904 -0.523 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.679 11.444 -0.316 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.738 10.292 -3.475 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.211 11.099 -1.976 1.00 75.00 H new ATOM 443 N ARG A 27 -0.706 11.382 -5.389 1.00 10.00 N ATOM 444 CA ARG A 27 -0.165 11.823 -4.094 1.00 10.00 C ATOM 445 C ARG A 27 -0.196 10.660 -3.083 1.00 10.00 C ATOM 446 O ARG A 27 -1.273 10.152 -2.750 1.00 50.00 O ATOM 447 CB ARG A 27 -0.989 13.032 -3.574 1.00 50.00 C ATOM 448 CG ARG A 27 -0.480 13.634 -2.245 1.00 50.00 C ATOM 449 CD ARG A 27 -1.305 14.853 -1.780 1.00 50.00 C ATOM 450 NE ARG A 27 -1.296 15.961 -2.762 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.330 17.276 -2.459 1.00 75.00 C ATOM 452 NH1 ARG A 27 -1.368 17.697 -1.187 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.323 18.171 -3.443 1.00 75.00 N ATOM 0 HA ARG A 27 0.872 12.134 -4.219 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.985 13.812 -4.336 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.025 12.719 -3.443 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.507 12.867 -1.471 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.562 13.931 -2.363 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.334 14.542 -1.600 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -0.910 15.212 -0.830 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.261 15.710 -3.750 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -1.372 17.019 -0.425 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -1.393 18.696 -0.981 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -1.292 17.861 -4.414 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -1.348 19.167 -3.226 1.00 75.00 H new ATOM 467 N TRP A 28 0.997 10.237 -2.622 1.00 10.00 N ATOM 468 CA TRP A 28 1.144 9.165 -1.617 1.00 10.00 C ATOM 469 C TRP A 28 0.616 9.611 -0.239 1.00 10.00 C ATOM 470 O TRP A 28 0.756 10.781 0.148 1.00 50.00 O ATOM 471 CB TRP A 28 2.632 8.696 -1.517 1.00 50.00 C ATOM 472 CG TRP A 28 3.631 9.786 -1.162 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.298 10.599 -2.036 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.091 10.169 0.153 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.124 11.452 -1.357 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.017 11.211 -0.020 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.808 9.737 1.451 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.662 11.822 1.044 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.454 10.345 2.511 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.370 11.378 2.303 1.00 50.00 C ATOM 0 H TRP A 28 1.885 10.628 -2.935 1.00 10.00 H new ATOM 0 HA TRP A 28 0.541 8.319 -1.945 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.698 7.907 -0.768 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.922 8.256 -2.471 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.188 10.572 -3.110 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.725 12.157 -1.784 1.00 50.00 H new ATOM 0 HE3 TRP A 28 3.097 8.942 1.623 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.371 12.621 0.884 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.246 10.015 3.518 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.857 11.834 3.152 1.00 50.00 H new ATOM 491 N LYS A 29 -0.009 8.666 0.478 1.00 10.00 N ATOM 492 CA LYS A 29 -0.440 8.841 1.881 1.00 10.00 C ATOM 493 C LYS A 29 0.230 7.770 2.739 1.00 10.00 C ATOM 494 O LYS A 29 0.430 6.654 2.265 1.00 50.00 O ATOM 495 CB LYS A 29 -1.980 8.725 2.014 1.00 50.00 C ATOM 496 CG LYS A 29 -2.774 9.827 1.285 1.00 50.00 C ATOM 497 CD LYS A 29 -4.302 9.775 1.556 1.00 50.00 C ATOM 498 CE LYS A 29 -5.037 8.621 0.840 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.641 7.253 1.301 1.00 75.00 N ATOM 0 H LYS A 29 -0.234 7.746 0.099 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.147 9.836 2.216 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.292 7.755 1.628 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.242 8.746 3.072 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.392 10.801 1.591 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.600 9.739 0.212 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.465 9.683 2.630 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.746 10.721 1.246 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -6.110 8.744 0.987 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.851 8.698 -0.231 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.448 6.605 1.197 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -3.845 6.910 0.727 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -4.355 7.293 2.300 1.00 75.00 H new ATOM 513 N GLY A 30 0.554 8.101 3.997 1.00 10.00 N ATOM 514 CA GLY A 30 1.191 7.145 4.897 1.00 10.00 C ATOM 515 C GLY A 30 1.014 7.510 6.375 1.00 10.00 C ATOM 516 O GLY A 30 0.460 8.568 6.682 1.00 50.00 O ATOM 0 H GLY A 30 0.384 9.019 4.407 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.774 6.153 4.720 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.255 7.089 4.666 1.00 10.00 H new ATOM 520 N PRO A 31 1.483 6.644 7.329 1.00 10.00 N ATOM 521 CA PRO A 31 2.103 5.327 7.034 1.00 10.00 C ATOM 522 C PRO A 31 1.070 4.153 7.000 1.00 10.00 C ATOM 523 O PRO A 31 0.285 3.962 7.935 1.00 50.00 O ATOM 524 CB PRO A 31 3.094 5.186 8.212 1.00 50.00 C ATOM 525 CG PRO A 31 2.412 5.865 9.377 1.00 50.00 C ATOM 526 CD PRO A 31 1.482 6.924 8.792 1.00 50.00 C ATOM 0 HA PRO A 31 2.562 5.280 6.047 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.301 4.138 8.431 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.049 5.658 7.983 1.00 50.00 H new ATOM 0 HG2 PRO A 31 1.850 5.143 9.970 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.146 6.321 10.042 1.00 50.00 H new ATOM 0 HD2 PRO A 31 0.479 6.848 9.211 1.00 50.00 H new ATOM 0 HD3 PRO A 31 1.841 7.931 9.005 1.00 50.00 H new ATOM 534 N TYR A 32 1.075 3.393 5.896 1.00 10.00 N ATOM 535 CA TYR A 32 0.279 2.149 5.746 1.00 10.00 C ATOM 536 C TYR A 32 1.196 0.937 5.913 1.00 10.00 C ATOM 537 O TYR A 32 2.413 1.087 5.840 1.00 50.00 O ATOM 538 CB TYR A 32 -0.414 2.126 4.361 1.00 50.00 C ATOM 539 CG TYR A 32 -1.550 3.139 4.221 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.301 4.468 3.882 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.884 2.760 4.422 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.328 5.378 3.753 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.914 3.670 4.291 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.631 4.977 3.955 1.00 50.00 C ATOM 545 OH TYR A 32 -4.649 5.893 3.819 1.00 50.00 O ATOM 0 H TYR A 32 1.632 3.619 5.072 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.494 2.115 6.514 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.331 2.321 3.589 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.807 1.126 4.179 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.284 4.791 3.717 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.111 1.737 4.684 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -2.112 6.404 3.494 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.936 3.360 4.451 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.508 5.455 3.993 1.00 50.00 H new ATOM 555 N THR A 33 0.614 -0.258 6.153 1.00 10.00 N ATOM 556 CA THR A 33 1.392 -1.495 6.398 1.00 10.00 C ATOM 557 C THR A 33 0.665 -2.737 5.820 1.00 10.00 C ATOM 558 O THR A 33 -0.419 -3.092 6.282 1.00 50.00 O ATOM 559 CB THR A 33 1.659 -1.695 7.939 1.00 50.00 C ATOM 560 OG1 THR A 33 0.437 -1.560 8.684 1.00 50.00 O ATOM 561 CG2 THR A 33 2.707 -0.702 8.498 1.00 50.00 C ATOM 0 H THR A 33 -0.397 -0.394 6.183 1.00 10.00 H new ATOM 0 HA THR A 33 2.349 -1.387 5.888 1.00 10.00 H new ATOM 0 HB THR A 33 2.059 -2.702 8.054 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.264 -2.102 8.264 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.851 -0.886 9.563 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.653 -0.839 7.975 1.00 50.00 H new ATOM 0 HG23 THR A 33 2.356 0.319 8.350 1.00 50.00 H new ATOM 569 N VAL A 34 1.273 -3.369 4.792 1.00 10.00 N ATOM 570 CA VAL A 34 0.758 -4.605 4.165 1.00 10.00 C ATOM 571 C VAL A 34 0.853 -5.796 5.143 1.00 10.00 C ATOM 572 O VAL A 34 1.898 -6.009 5.776 1.00 50.00 O ATOM 573 CB VAL A 34 1.538 -4.975 2.842 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.879 -6.165 2.109 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.676 -3.767 1.897 1.00 50.00 C ATOM 0 H VAL A 34 2.140 -3.033 4.372 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.284 -4.409 3.911 1.00 10.00 H new ATOM 0 HB VAL A 34 2.541 -5.275 3.145 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.442 -6.392 1.204 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.875 -7.038 2.762 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.146 -5.906 1.843 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.219 -4.067 1.000 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.685 -3.408 1.619 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.222 -2.970 2.402 1.00 50.00 H new ATOM 585 N LEU A 35 -0.248 -6.558 5.241 1.00 10.00 N ATOM 586 CA LEU A 35 -0.361 -7.736 6.125 1.00 10.00 C ATOM 587 C LEU A 35 -0.374 -9.031 5.279 1.00 10.00 C ATOM 588 O LEU A 35 0.272 -10.027 5.631 1.00 50.00 O ATOM 589 CB LEU A 35 -1.659 -7.603 6.967 1.00 50.00 C ATOM 590 CG LEU A 35 -1.783 -6.283 7.798 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.190 -6.129 8.407 1.00 50.00 C ATOM 592 CD2 LEU A 35 -0.683 -6.189 8.881 1.00 50.00 C ATOM 0 H LEU A 35 -1.096 -6.374 4.704 1.00 10.00 H new ATOM 0 HA LEU A 35 0.495 -7.787 6.798 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.516 -7.673 6.297 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -1.718 -8.450 7.650 1.00 50.00 H new ATOM 0 HG LEU A 35 -1.634 -5.451 7.110 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.240 -5.201 8.977 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -3.931 -6.104 7.608 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.395 -6.972 9.067 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -0.800 -5.260 9.439 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -0.771 -7.035 9.563 1.00 50.00 H new ATOM 0 HD23 LEU A 35 0.298 -6.206 8.406 1.00 50.00 H new ATOM 604 N LEU A 36 -1.111 -8.990 4.149 1.00 10.00 N ATOM 605 CA LEU A 36 -1.213 -10.120 3.190 1.00 10.00 C ATOM 606 C LEU A 36 -1.069 -9.562 1.766 1.00 10.00 C ATOM 607 O LEU A 36 -1.392 -8.405 1.525 1.00 50.00 O ATOM 608 CB LEU A 36 -2.572 -10.872 3.365 1.00 50.00 C ATOM 609 CG LEU A 36 -2.833 -12.105 2.423 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.846 -13.260 2.704 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.301 -12.587 2.519 1.00 50.00 C ATOM 0 H LEU A 36 -1.655 -8.173 3.872 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.419 -10.842 3.380 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.639 -11.215 4.398 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.378 -10.154 3.214 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.659 -11.771 1.400 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.059 -14.092 2.033 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.825 -12.914 2.540 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.956 -13.589 3.737 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.448 -13.440 1.856 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.520 -12.883 3.545 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.970 -11.778 2.224 1.00 50.00 H new ATOM 623 N THR A 37 -0.552 -10.365 0.822 1.00 10.00 N ATOM 624 CA THR A 37 -0.383 -9.937 -0.585 1.00 10.00 C ATOM 625 C THR A 37 -1.094 -10.902 -1.544 1.00 10.00 C ATOM 626 O THR A 37 -1.295 -12.085 -1.232 1.00 50.00 O ATOM 627 CB THR A 37 1.127 -9.838 -0.966 1.00 50.00 C ATOM 628 OG1 THR A 37 1.766 -11.097 -0.750 1.00 50.00 O ATOM 629 CG2 THR A 37 1.855 -8.765 -0.155 1.00 50.00 C ATOM 0 H THR A 37 -0.241 -11.319 1.004 1.00 10.00 H new ATOM 0 HA THR A 37 -0.834 -8.949 -0.679 1.00 10.00 H new ATOM 0 HB THR A 37 1.177 -9.561 -2.019 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.713 -11.029 -0.993 1.00 50.00 H new ATOM 0 HG21 THR A 37 2.903 -8.732 -0.454 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.394 -7.795 -0.339 1.00 50.00 H new ATOM 0 HG23 THR A 37 1.788 -9.003 0.907 1.00 50.00 H new ATOM 637 N THR A 38 -1.487 -10.363 -2.702 1.00 10.00 N ATOM 638 CA THR A 38 -2.031 -11.112 -3.847 1.00 10.00 C ATOM 639 C THR A 38 -1.349 -10.527 -5.124 1.00 10.00 C ATOM 640 O THR A 38 -0.961 -9.355 -5.090 1.00 50.00 O ATOM 641 CB THR A 38 -3.602 -10.947 -3.862 1.00 50.00 C ATOM 642 OG1 THR A 38 -4.146 -11.413 -2.608 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.306 -11.691 -5.007 1.00 50.00 C ATOM 0 H THR A 38 -1.435 -9.360 -2.878 1.00 10.00 H new ATOM 0 HA THR A 38 -1.827 -12.181 -3.793 1.00 10.00 H new ATOM 0 HB THR A 38 -3.788 -9.884 -4.017 1.00 50.00 H new ATOM 0 HG1 THR A 38 -5.099 -11.613 -2.719 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.381 -11.524 -4.942 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.938 -11.319 -5.963 1.00 50.00 H new ATOM 0 HG23 THR A 38 -4.099 -12.758 -4.929 1.00 50.00 H new ATOM 651 N PRO A 39 -1.086 -11.332 -6.222 1.00 10.00 N ATOM 652 CA PRO A 39 -0.504 -10.813 -7.502 1.00 10.00 C ATOM 653 C PRO A 39 -1.077 -9.442 -7.960 1.00 10.00 C ATOM 654 O PRO A 39 -2.264 -9.333 -8.290 1.00 50.00 O ATOM 655 CB PRO A 39 -0.861 -11.936 -8.501 1.00 50.00 C ATOM 656 CG PRO A 39 -0.753 -13.192 -7.685 1.00 50.00 C ATOM 657 CD PRO A 39 -1.255 -12.817 -6.295 1.00 50.00 C ATOM 0 HA PRO A 39 0.562 -10.606 -7.408 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.865 -11.807 -8.905 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.176 -11.950 -9.348 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -1.353 -13.993 -8.116 1.00 50.00 H new ATOM 0 HG3 PRO A 39 0.276 -13.549 -7.648 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.297 -13.105 -6.159 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.681 -13.320 -5.517 1.00 50.00 H new ATOM 665 N THR A 40 -0.212 -8.401 -7.864 1.00 10.00 N ATOM 666 CA THR A 40 -0.464 -7.028 -8.363 1.00 10.00 C ATOM 667 C THR A 40 -1.587 -6.286 -7.564 1.00 10.00 C ATOM 668 O THR A 40 -2.113 -5.256 -8.014 1.00 50.00 O ATOM 669 CB THR A 40 -0.741 -7.027 -9.922 1.00 50.00 C ATOM 670 OG1 THR A 40 0.096 -8.023 -10.563 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.447 -5.659 -10.581 1.00 50.00 C ATOM 0 H THR A 40 0.704 -8.497 -7.426 1.00 10.00 H new ATOM 0 HA THR A 40 0.448 -6.458 -8.189 1.00 10.00 H new ATOM 0 HB THR A 40 -1.800 -7.249 -10.053 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.077 -8.024 -11.528 1.00 50.00 H new ATOM 0 HG21 THR A 40 -0.655 -5.718 -11.649 1.00 50.00 H new ATOM 0 HG22 THR A 40 -1.079 -4.894 -10.130 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.601 -5.399 -10.429 1.00 50.00 H new ATOM 679 N ALA A 41 -1.912 -6.795 -6.356 1.00 10.00 N ATOM 680 CA ALA A 41 -2.867 -6.147 -5.428 1.00 10.00 C ATOM 681 C ALA A 41 -2.588 -6.604 -3.983 1.00 10.00 C ATOM 682 O ALA A 41 -2.646 -7.800 -3.678 1.00 50.00 O ATOM 683 CB ALA A 41 -4.324 -6.457 -5.835 1.00 50.00 C ATOM 0 H ALA A 41 -1.521 -7.666 -5.996 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.731 -5.067 -5.483 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.008 -5.971 -5.139 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.507 -6.085 -6.843 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.487 -7.534 -5.811 1.00 50.00 H new ATOM 689 N LEU A 42 -2.304 -5.649 -3.090 1.00 10.00 N ATOM 690 CA LEU A 42 -1.831 -5.941 -1.729 1.00 10.00 C ATOM 691 C LEU A 42 -2.950 -5.686 -0.710 1.00 10.00 C ATOM 692 O LEU A 42 -3.618 -4.644 -0.764 1.00 50.00 O ATOM 693 CB LEU A 42 -0.590 -5.055 -1.406 1.00 50.00 C ATOM 694 CG LEU A 42 0.559 -5.049 -2.472 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.779 -4.261 -1.971 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.957 -6.472 -2.910 1.00 50.00 C ATOM 0 H LEU A 42 -2.395 -4.653 -3.289 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.545 -6.991 -1.668 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.930 -4.029 -1.265 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.172 -5.386 -0.455 1.00 50.00 H new ATOM 0 HG LEU A 42 0.169 -4.543 -3.355 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.559 -4.275 -2.732 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.488 -3.230 -1.768 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.157 -4.718 -1.056 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.756 -6.415 -3.649 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.303 -7.036 -2.044 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.093 -6.973 -3.347 1.00 50.00 H new ATOM 708 N LYS A 43 -3.143 -6.632 0.224 1.00 10.00 N ATOM 709 CA LYS A 43 -4.073 -6.462 1.345 1.00 10.00 C ATOM 710 C LYS A 43 -3.322 -5.728 2.473 1.00 10.00 C ATOM 711 O LYS A 43 -2.448 -6.301 3.153 1.00 50.00 O ATOM 712 CB LYS A 43 -4.591 -7.839 1.838 1.00 50.00 C ATOM 713 CG LYS A 43 -5.574 -7.765 3.033 1.00 50.00 C ATOM 714 CD LYS A 43 -5.920 -9.154 3.612 1.00 50.00 C ATOM 715 CE LYS A 43 -6.996 -9.092 4.704 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.300 -8.602 4.173 1.00 75.00 N ATOM 0 H LYS A 43 -2.660 -7.530 0.221 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.940 -5.881 1.031 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.085 -8.345 1.009 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.737 -8.453 2.124 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.138 -7.148 3.818 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.492 -7.272 2.712 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.263 -9.803 2.806 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.017 -9.606 4.023 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.130 -10.083 5.138 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -6.661 -8.435 5.507 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -9.043 -8.749 4.886 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.227 -7.588 3.954 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -8.542 -9.127 3.308 1.00 75.00 H new ATOM 730 N VAL A 44 -3.694 -4.455 2.650 1.00 10.00 N ATOM 731 CA VAL A 44 -3.026 -3.507 3.551 1.00 10.00 C ATOM 732 C VAL A 44 -3.945 -3.209 4.758 1.00 10.00 C ATOM 733 O VAL A 44 -5.171 -3.354 4.661 1.00 50.00 O ATOM 734 CB VAL A 44 -2.683 -2.174 2.771 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.895 -1.170 3.639 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.931 -2.464 1.447 1.00 50.00 C ATOM 0 H VAL A 44 -4.488 -4.045 2.158 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.096 -3.943 3.915 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.638 -1.709 2.524 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.685 -0.273 3.057 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.486 -0.904 4.515 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -0.957 -1.623 3.959 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.713 -1.525 0.939 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.998 -2.984 1.665 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.553 -3.088 0.805 1.00 50.00 H new ATOM 746 N ASP A 45 -3.332 -2.818 5.886 1.00 10.00 N ATOM 747 CA ASP A 45 -4.041 -2.375 7.096 1.00 10.00 C ATOM 748 C ASP A 45 -4.905 -1.128 6.800 1.00 10.00 C ATOM 749 O ASP A 45 -4.430 -0.171 6.171 1.00 50.00 O ATOM 750 CB ASP A 45 -2.999 -2.081 8.212 1.00 50.00 C ATOM 751 CG ASP A 45 -3.601 -1.497 9.504 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.403 -2.197 10.160 1.00 50.00 O ATOM 753 OD2 ASP A 45 -3.265 -0.343 9.873 1.00 50.00 O ATOM 0 H ASP A 45 -2.317 -2.800 5.984 1.00 10.00 H new ATOM 0 HA ASP A 45 -4.714 -3.163 7.432 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.474 -3.005 8.455 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.256 -1.384 7.824 1.00 50.00 H new ATOM 758 N GLY A 46 -6.187 -1.182 7.212 1.00 10.00 N ATOM 759 CA GLY A 46 -7.126 -0.065 7.043 1.00 10.00 C ATOM 760 C GLY A 46 -7.865 -0.078 5.705 1.00 10.00 C ATOM 761 O GLY A 46 -8.785 0.722 5.501 1.00 50.00 O ATOM 0 H GLY A 46 -6.595 -1.998 7.668 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.857 -0.091 7.851 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.580 0.874 7.137 1.00 10.00 H new ATOM 765 N ILE A 47 -7.462 -0.982 4.794 1.00 10.00 N ATOM 766 CA ILE A 47 -8.039 -1.106 3.439 1.00 10.00 C ATOM 767 C ILE A 47 -9.200 -2.128 3.435 1.00 10.00 C ATOM 768 O ILE A 47 -9.215 -3.058 4.255 1.00 50.00 O ATOM 769 CB ILE A 47 -6.895 -1.504 2.417 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.823 -0.363 2.343 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.426 -1.885 1.011 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.348 1.014 1.958 1.00 50.00 C ATOM 0 H ILE A 47 -6.718 -1.655 4.978 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.457 -0.149 3.128 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.425 -2.410 2.799 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.334 -0.286 3.314 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.059 -0.654 1.623 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.588 -2.146 0.364 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.099 -2.738 1.095 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.964 -1.039 0.584 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.522 1.725 1.937 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.809 0.965 0.972 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.088 1.339 2.689 1.00 50.00 H new ATOM 784 N ALA A 48 -10.168 -1.922 2.509 1.00 10.00 N ATOM 785 CA ALA A 48 -11.388 -2.743 2.388 1.00 10.00 C ATOM 786 C ALA A 48 -11.054 -4.211 2.061 1.00 10.00 C ATOM 787 O ALA A 48 -11.546 -5.131 2.733 1.00 50.00 O ATOM 788 CB ALA A 48 -12.340 -2.139 1.335 1.00 50.00 C ATOM 0 H ALA A 48 -10.119 -1.172 1.820 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.894 -2.737 3.353 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.235 -2.756 1.257 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.620 -1.129 1.635 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.838 -2.105 0.368 1.00 50.00 H new ATOM 794 N ALA A 49 -10.207 -4.426 1.031 1.00 10.00 N ATOM 795 CA ALA A 49 -9.717 -5.773 0.677 1.00 10.00 C ATOM 796 C ALA A 49 -8.321 -5.728 0.025 1.00 10.00 C ATOM 797 O ALA A 49 -7.380 -6.351 0.528 1.00 50.00 O ATOM 798 CB ALA A 49 -10.732 -6.477 -0.245 1.00 50.00 C ATOM 0 H ALA A 49 -9.849 -3.683 0.431 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.617 -6.345 1.599 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.363 -7.470 -0.501 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.689 -6.567 0.269 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.863 -5.892 -1.156 1.00 50.00 H new ATOM 804 N TRP A 50 -8.183 -4.983 -1.096 1.00 10.00 N ATOM 805 CA TRP A 50 -6.906 -4.887 -1.854 1.00 10.00 C ATOM 806 C TRP A 50 -6.688 -3.473 -2.423 1.00 10.00 C ATOM 807 O TRP A 50 -7.647 -2.741 -2.691 1.00 50.00 O ATOM 808 CB TRP A 50 -6.852 -5.912 -3.029 1.00 50.00 C ATOM 809 CG TRP A 50 -6.832 -7.370 -2.612 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.757 -8.078 -2.144 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.929 -8.298 -2.660 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.128 -9.372 -1.879 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.451 -9.533 -2.188 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.269 -8.202 -3.050 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.260 -10.661 -2.097 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.075 -9.320 -2.956 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.569 -10.535 -2.484 1.00 50.00 C ATOM 0 H TRP A 50 -8.943 -4.435 -1.500 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.114 -5.116 -1.141 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.715 -5.747 -3.674 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.963 -5.709 -3.627 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.764 -7.677 -2.004 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.515 -10.099 -1.510 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.667 -7.268 -3.419 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.871 -11.601 -1.735 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.112 -9.255 -3.252 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.223 -11.392 -2.423 1.00 50.00 H new ATOM 828 N ILE A 51 -5.407 -3.120 -2.614 1.00 10.00 N ATOM 829 CA ILE A 51 -4.967 -1.932 -3.370 1.00 10.00 C ATOM 830 C ILE A 51 -4.026 -2.409 -4.491 1.00 10.00 C ATOM 831 O ILE A 51 -2.990 -3.023 -4.206 1.00 50.00 O ATOM 832 CB ILE A 51 -4.227 -0.873 -2.446 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.205 -0.235 -1.413 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.513 0.227 -3.272 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.360 0.552 -2.011 1.00 50.00 C ATOM 0 H ILE A 51 -4.629 -3.663 -2.240 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.842 -1.428 -3.781 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.460 -1.421 -1.898 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.613 -1.028 -0.786 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.636 0.426 -0.760 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.022 0.928 -2.597 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.769 -0.232 -3.923 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.246 0.760 -3.878 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.980 0.954 -1.210 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.968 1.372 -2.613 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.961 -0.105 -2.640 1.00 50.00 H new ATOM 847 N HIS A 52 -4.399 -2.129 -5.753 1.00 10.00 N ATOM 848 CA HIS A 52 -3.596 -2.497 -6.934 1.00 10.00 C ATOM 849 C HIS A 52 -2.214 -1.795 -6.859 1.00 10.00 C ATOM 850 O HIS A 52 -2.144 -0.623 -6.476 1.00 50.00 O ATOM 851 CB HIS A 52 -4.359 -2.120 -8.230 1.00 50.00 C ATOM 852 CG HIS A 52 -3.765 -2.655 -9.507 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.706 -2.064 -10.156 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.110 -3.725 -10.265 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.435 -2.740 -11.251 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.272 -3.749 -11.339 1.00 50.00 N ATOM 0 H HIS A 52 -5.265 -1.642 -5.983 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.430 -3.574 -6.949 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.384 -2.481 -8.146 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.409 -1.033 -8.299 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.903 -4.428 -10.056 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.655 -2.505 -11.960 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.291 -4.439 -12.090 1.00 50.00 H new ATOM 865 N ALA A 53 -1.155 -2.520 -7.276 1.00 10.00 N ATOM 866 CA ALA A 53 0.265 -2.214 -6.961 1.00 10.00 C ATOM 867 C ALA A 53 0.741 -0.782 -7.333 1.00 10.00 C ATOM 868 O ALA A 53 1.641 -0.259 -6.677 1.00 50.00 O ATOM 869 CB ALA A 53 1.178 -3.280 -7.602 1.00 50.00 C ATOM 0 H ALA A 53 -1.261 -3.354 -7.854 1.00 10.00 H new ATOM 0 HA ALA A 53 0.337 -2.245 -5.874 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.219 -3.054 -7.370 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.923 -4.263 -7.206 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.038 -3.277 -8.683 1.00 50.00 H new ATOM 875 N ALA A 54 0.139 -0.166 -8.367 1.00 10.00 N ATOM 876 CA ALA A 54 0.510 1.201 -8.825 1.00 10.00 C ATOM 877 C ALA A 54 0.159 2.283 -7.779 1.00 10.00 C ATOM 878 O ALA A 54 0.788 3.345 -7.725 1.00 50.00 O ATOM 879 CB ALA A 54 -0.171 1.507 -10.167 1.00 50.00 C ATOM 0 H ALA A 54 -0.613 -0.591 -8.910 1.00 10.00 H new ATOM 0 HA ALA A 54 1.592 1.223 -8.955 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.106 2.509 -10.495 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.150 0.779 -10.912 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -1.253 1.450 -10.047 1.00 50.00 H new ATOM 885 N HIS A 55 -0.860 1.984 -6.957 1.00 10.00 N ATOM 886 CA HIS A 55 -1.313 2.852 -5.852 1.00 10.00 C ATOM 887 C HIS A 55 -0.683 2.406 -4.516 1.00 10.00 C ATOM 888 O HIS A 55 -1.217 2.685 -3.442 1.00 50.00 O ATOM 889 CB HIS A 55 -2.861 2.828 -5.764 1.00 50.00 C ATOM 890 CG HIS A 55 -3.567 3.293 -7.010 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.726 4.620 -7.331 1.00 50.00 N ATOM 892 CD2 HIS A 55 -4.176 2.600 -8.003 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.406 4.721 -8.452 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.692 3.513 -8.882 1.00 50.00 N ATOM 0 H HIS A 55 -1.400 1.123 -7.040 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.989 3.873 -6.051 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -3.183 1.812 -5.538 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -3.174 3.455 -4.929 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -3.371 5.405 -6.784 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.242 1.525 -8.085 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.683 5.644 -8.939 1.00 50.00 H new ATOM 903 N VAL A 56 0.467 1.721 -4.596 1.00 10.00 N ATOM 904 CA VAL A 56 1.279 1.328 -3.430 1.00 10.00 C ATOM 905 C VAL A 56 2.707 1.897 -3.610 1.00 10.00 C ATOM 906 O VAL A 56 3.148 2.104 -4.747 1.00 50.00 O ATOM 907 CB VAL A 56 1.346 -0.244 -3.267 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.186 -0.656 -2.041 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.064 -0.878 -3.191 1.00 50.00 C ATOM 0 H VAL A 56 0.867 1.419 -5.484 1.00 10.00 H new ATOM 0 HA VAL A 56 0.815 1.731 -2.530 1.00 10.00 H new ATOM 0 HB VAL A 56 1.839 -0.626 -4.161 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.208 -1.743 -1.964 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.203 -0.280 -2.154 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.742 -0.237 -1.138 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.028 -1.958 -3.079 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.601 -0.469 -2.335 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.614 -0.653 -4.105 1.00 50.00 H new ATOM 919 N LYS A 57 3.415 2.166 -2.493 1.00 10.00 N ATOM 920 CA LYS A 57 4.825 2.585 -2.520 1.00 10.00 C ATOM 921 C LYS A 57 5.502 2.238 -1.181 1.00 10.00 C ATOM 922 O LYS A 57 5.220 2.866 -0.167 1.00 50.00 O ATOM 923 CB LYS A 57 4.930 4.109 -2.796 1.00 50.00 C ATOM 924 CG LYS A 57 6.370 4.646 -2.733 1.00 50.00 C ATOM 925 CD LYS A 57 6.473 6.157 -2.994 1.00 50.00 C ATOM 926 CE LYS A 57 7.911 6.641 -2.828 1.00 50.00 C ATOM 927 NZ LYS A 57 8.037 8.098 -3.015 1.00 75.00 N ATOM 0 H LYS A 57 3.024 2.098 -1.553 1.00 10.00 H new ATOM 0 HA LYS A 57 5.335 2.052 -3.322 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.514 4.321 -3.781 1.00 50.00 H new ATOM 0 HB3 LYS A 57 4.319 4.645 -2.070 1.00 50.00 H new ATOM 0 HG2 LYS A 57 6.789 4.426 -1.751 1.00 50.00 H new ATOM 0 HG3 LYS A 57 6.979 4.116 -3.466 1.00 50.00 H new ATOM 0 HD2 LYS A 57 6.124 6.381 -4.002 1.00 50.00 H new ATOM 0 HD3 LYS A 57 5.822 6.695 -2.304 1.00 50.00 H new ATOM 0 HE2 LYS A 57 8.270 6.372 -1.834 1.00 50.00 H new ATOM 0 HE3 LYS A 57 8.550 6.128 -3.547 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 9.031 8.379 -2.893 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.720 8.354 -3.972 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.449 8.590 -2.312 1.00 75.00 H new ATOM 941 N ALA A 58 6.422 1.260 -1.200 1.00 10.00 N ATOM 942 CA ALA A 58 7.135 0.798 0.009 1.00 10.00 C ATOM 943 C ALA A 58 8.083 1.891 0.555 1.00 10.00 C ATOM 944 O ALA A 58 8.637 2.681 -0.223 1.00 50.00 O ATOM 945 CB ALA A 58 7.904 -0.495 -0.300 1.00 50.00 C ATOM 0 H ALA A 58 6.694 0.766 -2.050 1.00 10.00 H new ATOM 0 HA ALA A 58 6.399 0.591 0.786 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.427 -0.830 0.596 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.204 -1.267 -0.621 1.00 50.00 H new ATOM 0 HB3 ALA A 58 8.627 -0.307 -1.094 1.00 50.00 H new ATOM 951 N ALA A 59 8.245 1.918 1.890 1.00 10.00 N ATOM 952 CA ALA A 59 9.029 2.943 2.610 1.00 10.00 C ATOM 953 C ALA A 59 9.283 2.465 4.055 1.00 10.00 C ATOM 954 O ALA A 59 8.345 2.324 4.836 1.00 50.00 O ATOM 955 CB ALA A 59 8.274 4.282 2.613 1.00 50.00 C ATOM 0 H ALA A 59 7.831 1.221 2.509 1.00 10.00 H new ATOM 0 HA ALA A 59 9.985 3.091 2.107 1.00 10.00 H new ATOM 0 HB1 ALA A 59 8.861 5.030 3.146 1.00 50.00 H new ATOM 0 HB2 ALA A 59 8.113 4.611 1.586 1.00 50.00 H new ATOM 0 HB3 ALA A 59 7.311 4.156 3.108 1.00 50.00 H new