USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 16 TYR OH : rot -151:sc= 0.922 USER MOD Single : A 19 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.18) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -48:sc= 0.646 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.47 USER MOD Single : A 32 ASN : amide:sc= -2.86! C(o=-2.9!,f=-4.3!) USER MOD Single : A 38 MET CE :methyl -143:sc= -2.79! (180deg=-4.35!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 45 SER OG : rot 150:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -2.34! C(o=-3.2!,f=-2.3!) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 ASN : amide:sc= -4.32! C(o=-4.3!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 1.877 -0.426 8.995 1.00 0.00 N ATOM 187 CA TYR A 16 1.619 0.555 7.948 1.00 0.00 C ATOM 188 C TYR A 16 0.293 1.270 8.187 1.00 0.00 C ATOM 189 O TYR A 16 0.127 2.434 7.820 1.00 0.00 O ATOM 190 CB TYR A 16 1.605 -0.124 6.577 1.00 0.00 C ATOM 191 CG TYR A 16 1.278 0.817 5.439 1.00 0.00 C ATOM 192 CD1 TYR A 16 -0.004 1.326 5.279 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.253 1.198 4.525 1.00 0.00 C ATOM 194 CE1 TYR A 16 -0.308 2.185 4.241 1.00 0.00 C ATOM 195 CE2 TYR A 16 1.959 2.058 3.485 1.00 0.00 C ATOM 196 CZ TYR A 16 0.678 2.548 3.346 1.00 0.00 C ATOM 197 OH TYR A 16 0.380 3.405 2.311 1.00 0.00 O ATOM 0 HA TYR A 16 2.419 1.294 7.972 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.580 -0.576 6.395 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.875 -0.934 6.589 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.777 1.045 5.979 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.257 0.815 4.630 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.311 2.570 4.130 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.729 2.345 2.784 1.00 0.00 H new ATOM 0 HH TYR A 16 0.969 3.217 1.551 1.00 0.00 H new ATOM 207 N LEU A 17 -0.649 0.566 8.805 1.00 0.00 N ATOM 208 CA LEU A 17 -1.961 1.132 9.095 1.00 0.00 C ATOM 209 C LEU A 17 -1.840 2.348 10.008 1.00 0.00 C ATOM 210 O LEU A 17 -2.346 3.426 9.694 1.00 0.00 O ATOM 211 CB LEU A 17 -2.861 0.079 9.746 1.00 0.00 C ATOM 212 CG LEU A 17 -4.355 0.400 9.777 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.585 1.829 10.244 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.977 0.179 8.406 1.00 0.00 C ATOM 0 H LEU A 17 -0.528 -0.398 9.115 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.408 1.451 8.153 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.723 -0.864 9.218 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.522 -0.077 10.770 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.837 -0.274 10.485 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.654 2.039 10.260 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.176 1.954 11.247 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.090 2.519 9.561 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.041 0.412 8.447 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.491 0.828 7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.845 -0.862 8.110 1.00 0.00 H new ATOM 226 N ASP A 18 -1.165 2.168 11.138 1.00 0.00 N ATOM 227 CA ASP A 18 -0.974 3.251 12.096 1.00 0.00 C ATOM 228 C ASP A 18 -0.399 4.487 11.411 1.00 0.00 C ATOM 229 O ASP A 18 -0.857 5.605 11.642 1.00 0.00 O ATOM 230 CB ASP A 18 -0.048 2.803 13.227 1.00 0.00 C ATOM 231 CG ASP A 18 1.416 3.012 12.895 1.00 0.00 C ATOM 232 OD1 ASP A 18 1.895 4.158 13.024 1.00 0.00 O ATOM 233 OD2 ASP A 18 2.082 2.031 12.504 1.00 0.00 O ATOM 0 H ASP A 18 -0.741 1.282 11.413 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.947 3.509 12.514 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.294 3.355 14.134 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.222 1.748 13.439 1.00 0.00 H new ATOM 238 N GLN A 19 0.607 4.276 10.568 1.00 0.00 N ATOM 239 CA GLN A 19 1.245 5.374 9.852 1.00 0.00 C ATOM 240 C GLN A 19 0.216 6.188 9.075 1.00 0.00 C ATOM 241 O GLN A 19 0.109 7.402 9.251 1.00 0.00 O ATOM 242 CB GLN A 19 2.312 4.835 8.897 1.00 0.00 C ATOM 243 CG GLN A 19 3.618 4.474 9.586 1.00 0.00 C ATOM 244 CD GLN A 19 4.446 5.693 9.943 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.675 6.569 9.109 1.00 0.00 O ATOM 246 NE2 GLN A 19 4.899 5.756 11.190 1.00 0.00 N ATOM 0 H GLN A 19 0.997 3.356 10.364 1.00 0.00 H new ATOM 0 HA GLN A 19 1.719 6.026 10.585 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.922 3.952 8.390 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.511 5.582 8.128 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.402 3.908 10.492 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.200 3.822 8.934 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.685 5.007 11.849 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.461 6.553 11.489 1.00 0.00 H new ATOM 255 N VAL A 20 -0.540 5.513 8.216 1.00 0.00 N ATOM 256 CA VAL A 20 -1.562 6.174 7.412 1.00 0.00 C ATOM 257 C VAL A 20 -2.336 7.194 8.240 1.00 0.00 C ATOM 258 O VAL A 20 -2.520 8.337 7.822 1.00 0.00 O ATOM 259 CB VAL A 20 -2.551 5.156 6.814 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.650 5.870 6.041 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.820 4.163 5.924 1.00 0.00 C ATOM 0 H VAL A 20 -0.464 4.508 8.058 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.045 6.686 6.600 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.015 4.603 7.631 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.339 5.135 5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.192 6.537 6.711 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.207 6.450 5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.534 3.451 5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.327 4.697 5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.074 3.628 6.512 1.00 0.00 H new ATOM 271 N LYS A 21 -2.789 6.772 9.416 1.00 0.00 N ATOM 272 CA LYS A 21 -3.543 7.648 10.305 1.00 0.00 C ATOM 273 C LYS A 21 -2.726 8.882 10.675 1.00 0.00 C ATOM 274 O LYS A 21 -3.195 10.012 10.540 1.00 0.00 O ATOM 275 CB LYS A 21 -3.950 6.894 11.572 1.00 0.00 C ATOM 276 CG LYS A 21 -4.818 7.711 12.514 1.00 0.00 C ATOM 277 CD LYS A 21 -4.731 7.197 13.941 1.00 0.00 C ATOM 278 CE LYS A 21 -5.031 8.296 14.949 1.00 0.00 C ATOM 279 NZ LYS A 21 -6.486 8.390 15.249 1.00 0.00 N ATOM 0 H LYS A 21 -2.647 5.828 9.776 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.441 7.973 9.779 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.488 5.989 11.289 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.051 6.578 12.102 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.507 8.755 12.483 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.854 7.677 12.177 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.435 6.376 14.076 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.734 6.796 14.124 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.482 8.103 15.871 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.678 9.251 14.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.650 9.150 15.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.008 8.599 14.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.818 7.487 15.643 1.00 0.00 H new ATOM 293 N ILE A 22 -1.501 8.657 11.140 1.00 0.00 N ATOM 294 CA ILE A 22 -0.619 9.751 11.527 1.00 0.00 C ATOM 295 C ILE A 22 -0.442 10.745 10.383 1.00 0.00 C ATOM 296 O ILE A 22 -0.821 11.910 10.496 1.00 0.00 O ATOM 297 CB ILE A 22 0.765 9.232 11.960 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.625 8.262 13.135 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.674 10.394 12.330 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.873 7.450 13.400 1.00 0.00 C ATOM 0 H ILE A 22 -1.097 7.728 11.258 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.090 10.253 12.372 1.00 0.00 H new ATOM 0 HB ILE A 22 1.215 8.697 11.124 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.371 8.826 14.033 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.205 7.584 12.939 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.648 10.011 12.634 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.795 11.050 11.468 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.231 10.954 13.154 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.701 6.785 14.246 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.117 6.859 12.517 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.702 8.120 13.628 1.00 0.00 H new ATOM 312 N ARG A 23 0.135 10.275 9.282 1.00 0.00 N ATOM 313 CA ARG A 23 0.362 11.122 8.118 1.00 0.00 C ATOM 314 C ARG A 23 -0.841 12.023 7.859 1.00 0.00 C ATOM 315 O ARG A 23 -0.758 13.243 8.003 1.00 0.00 O ATOM 316 CB ARG A 23 0.645 10.263 6.883 1.00 0.00 C ATOM 317 CG ARG A 23 0.751 11.064 5.596 1.00 0.00 C ATOM 318 CD ARG A 23 2.173 11.543 5.353 1.00 0.00 C ATOM 319 NE ARG A 23 3.118 10.432 5.271 1.00 0.00 N ATOM 320 CZ ARG A 23 4.357 10.554 4.806 1.00 0.00 C ATOM 321 NH1 ARG A 23 4.797 11.732 4.385 1.00 0.00 N ATOM 322 NH2 ARG A 23 5.158 9.497 4.762 1.00 0.00 N ATOM 0 H ARG A 23 0.454 9.312 9.172 1.00 0.00 H new ATOM 0 HA ARG A 23 1.229 11.751 8.321 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.574 9.715 7.037 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.148 9.523 6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.424 10.450 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.080 11.922 5.644 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.209 12.118 4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.472 12.215 6.158 1.00 0.00 H new ATOM 0 HE ARG A 23 2.810 9.513 5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.184 12.547 4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.748 11.823 4.029 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.823 8.589 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.109 9.592 4.405 1.00 0.00 H new ATOM 336 N PHE A 24 -1.958 11.415 7.475 1.00 0.00 N ATOM 337 CA PHE A 24 -3.178 12.163 7.194 1.00 0.00 C ATOM 338 C PHE A 24 -3.559 13.047 8.377 1.00 0.00 C ATOM 339 O PHE A 24 -4.100 14.138 8.203 1.00 0.00 O ATOM 340 CB PHE A 24 -4.326 11.204 6.869 1.00 0.00 C ATOM 341 CG PHE A 24 -4.262 10.643 5.477 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.397 11.471 4.375 1.00 0.00 C ATOM 343 CD2 PHE A 24 -4.066 9.286 5.271 1.00 0.00 C ATOM 344 CE1 PHE A 24 -4.340 10.957 3.093 1.00 0.00 C ATOM 345 CE2 PHE A 24 -4.007 8.766 3.992 1.00 0.00 C ATOM 346 CZ PHE A 24 -4.143 9.603 2.901 1.00 0.00 C ATOM 0 H PHE A 24 -2.044 10.406 7.351 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.992 12.802 6.331 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.316 10.382 7.584 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.274 11.727 6.998 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.549 12.531 4.519 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.958 8.628 6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.449 11.613 2.242 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.855 7.707 3.845 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.095 9.200 1.900 1.00 0.00 H new ATOM 356 N GLY A 25 -3.272 12.566 9.584 1.00 0.00 N ATOM 357 CA GLY A 25 -3.592 13.324 10.779 1.00 0.00 C ATOM 358 C GLY A 25 -5.047 13.746 10.827 1.00 0.00 C ATOM 359 O GLY A 25 -5.930 12.928 11.084 1.00 0.00 O ATOM 0 H GLY A 25 -2.824 11.666 9.754 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.362 12.723 11.659 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.959 14.210 10.824 1.00 0.00 H new ATOM 363 N SER A 26 -5.298 15.028 10.580 1.00 0.00 N ATOM 364 CA SER A 26 -6.656 15.559 10.601 1.00 0.00 C ATOM 365 C SER A 26 -7.265 15.550 9.201 1.00 0.00 C ATOM 366 O SER A 26 -7.966 16.484 8.812 1.00 0.00 O ATOM 367 CB SER A 26 -6.662 16.981 11.163 1.00 0.00 C ATOM 368 OG SER A 26 -7.985 17.466 11.310 1.00 0.00 O ATOM 0 H SER A 26 -4.579 15.718 10.363 1.00 0.00 H new ATOM 0 HA SER A 26 -7.260 14.919 11.245 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.157 16.996 12.129 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.101 17.640 10.500 1.00 0.00 H new ATOM 0 HG SER A 26 -8.490 17.292 10.489 1.00 0.00 H new ATOM 374 N ASP A 27 -6.990 14.490 8.450 1.00 0.00 N ATOM 375 CA ASP A 27 -7.511 14.358 7.094 1.00 0.00 C ATOM 376 C ASP A 27 -8.439 13.152 6.983 1.00 0.00 C ATOM 377 O ASP A 27 -8.070 12.099 6.463 1.00 0.00 O ATOM 378 CB ASP A 27 -6.361 14.225 6.095 1.00 0.00 C ATOM 379 CG ASP A 27 -5.886 15.569 5.577 1.00 0.00 C ATOM 380 OD1 ASP A 27 -6.494 16.082 4.615 1.00 0.00 O ATOM 381 OD2 ASP A 27 -4.906 16.107 6.134 1.00 0.00 O ATOM 0 H ASP A 27 -6.409 13.709 8.757 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.083 15.256 6.862 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.528 13.707 6.571 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.682 13.608 5.256 1.00 0.00 H new ATOM 386 N PRO A 28 -9.673 13.307 7.485 1.00 0.00 N ATOM 387 CA PRO A 28 -10.680 12.242 7.454 1.00 0.00 C ATOM 388 C PRO A 28 -11.183 11.960 6.042 1.00 0.00 C ATOM 389 O PRO A 28 -11.618 10.850 5.739 1.00 0.00 O ATOM 390 CB PRO A 28 -11.811 12.798 8.323 1.00 0.00 C ATOM 391 CG PRO A 28 -11.658 14.277 8.244 1.00 0.00 C ATOM 392 CD PRO A 28 -10.182 14.535 8.119 1.00 0.00 C ATOM 0 HA PRO A 28 -10.279 11.292 7.808 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -12.786 12.481 7.954 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.730 12.446 9.351 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.198 14.680 7.387 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.064 14.759 9.133 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.978 15.416 7.510 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.720 14.706 9.091 1.00 0.00 H new ATOM 400 N ALA A 29 -11.119 12.972 5.183 1.00 0.00 N ATOM 401 CA ALA A 29 -11.565 12.831 3.803 1.00 0.00 C ATOM 402 C ALA A 29 -10.818 11.705 3.096 1.00 0.00 C ATOM 403 O ALA A 29 -11.428 10.774 2.570 1.00 0.00 O ATOM 404 CB ALA A 29 -11.381 14.142 3.052 1.00 0.00 C ATOM 0 H ALA A 29 -10.763 13.898 5.419 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.625 12.577 3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.718 14.022 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.966 14.924 3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.327 14.420 3.058 1.00 0.00 H new ATOM 410 N THR A 30 -9.491 11.796 3.086 1.00 0.00 N ATOM 411 CA THR A 30 -8.660 10.787 2.443 1.00 0.00 C ATOM 412 C THR A 30 -8.557 9.531 3.301 1.00 0.00 C ATOM 413 O THR A 30 -8.609 8.412 2.790 1.00 0.00 O ATOM 414 CB THR A 30 -7.243 11.321 2.162 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.311 12.684 1.726 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.547 10.479 1.104 1.00 0.00 C ATOM 0 H THR A 30 -8.969 12.559 3.517 1.00 0.00 H new ATOM 0 HA THR A 30 -9.140 10.539 1.497 1.00 0.00 H new ATOM 0 HB THR A 30 -6.667 11.263 3.086 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.406 13.017 1.551 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.548 10.876 0.923 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.471 9.449 1.451 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.123 10.509 0.179 1.00 0.00 H new ATOM 424 N TYR A 31 -8.411 9.723 4.607 1.00 0.00 N ATOM 425 CA TYR A 31 -8.299 8.605 5.536 1.00 0.00 C ATOM 426 C TYR A 31 -9.536 7.716 5.470 1.00 0.00 C ATOM 427 O TYR A 31 -9.436 6.490 5.513 1.00 0.00 O ATOM 428 CB TYR A 31 -8.102 9.119 6.963 1.00 0.00 C ATOM 429 CG TYR A 31 -7.687 8.044 7.942 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.504 7.336 7.767 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.477 7.737 9.043 1.00 0.00 C ATOM 432 CE1 TYR A 31 -6.121 6.352 8.658 1.00 0.00 C ATOM 433 CE2 TYR A 31 -8.101 6.756 9.940 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.923 6.066 9.743 1.00 0.00 C ATOM 435 OH TYR A 31 -6.545 5.088 10.634 1.00 0.00 O ATOM 0 H TYR A 31 -8.367 10.642 5.046 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.432 8.011 5.248 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.346 9.904 6.956 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.031 9.574 7.308 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.873 7.559 6.919 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.401 8.274 9.200 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.199 5.810 8.506 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.726 6.530 10.791 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.219 5.012 11.341 1.00 0.00 H new ATOM 445 N ASN A 32 -10.703 8.343 5.365 1.00 0.00 N ATOM 446 CA ASN A 32 -11.961 7.609 5.293 1.00 0.00 C ATOM 447 C ASN A 32 -11.978 6.676 4.086 1.00 0.00 C ATOM 448 O ASN A 32 -12.154 5.466 4.226 1.00 0.00 O ATOM 449 CB ASN A 32 -13.139 8.582 5.215 1.00 0.00 C ATOM 450 CG ASN A 32 -13.431 9.245 6.548 1.00 0.00 C ATOM 451 OD1 ASN A 32 -12.834 8.902 7.568 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.353 10.201 6.544 1.00 0.00 N ATOM 0 H ASN A 32 -10.804 9.357 5.328 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.054 7.007 6.197 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.925 9.349 4.470 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.026 8.047 4.876 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.591 10.683 7.411 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.823 10.453 5.674 1.00 0.00 H new ATOM 459 N GLY A 33 -11.793 7.247 2.900 1.00 0.00 N ATOM 460 CA GLY A 33 -11.790 6.452 1.686 1.00 0.00 C ATOM 461 C GLY A 33 -11.029 5.151 1.847 1.00 0.00 C ATOM 462 O GLY A 33 -11.435 4.116 1.319 1.00 0.00 O ATOM 0 H GLY A 33 -11.645 8.246 2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.818 6.235 1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.346 7.032 0.877 1.00 0.00 H new ATOM 466 N PHE A 34 -9.919 5.203 2.577 1.00 0.00 N ATOM 467 CA PHE A 34 -9.097 4.020 2.804 1.00 0.00 C ATOM 468 C PHE A 34 -9.882 2.949 3.556 1.00 0.00 C ATOM 469 O PHE A 34 -9.845 1.770 3.199 1.00 0.00 O ATOM 470 CB PHE A 34 -7.837 4.391 3.588 1.00 0.00 C ATOM 471 CG PHE A 34 -6.965 3.213 3.914 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.083 2.705 2.974 1.00 0.00 C ATOM 473 CD2 PHE A 34 -7.027 2.612 5.162 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.280 1.620 3.271 1.00 0.00 C ATOM 475 CE2 PHE A 34 -6.226 1.527 5.465 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.351 1.032 4.518 1.00 0.00 C ATOM 0 H PHE A 34 -9.568 6.052 3.021 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.806 3.618 1.833 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.259 5.112 3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.128 4.885 4.515 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.022 3.162 1.997 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.709 2.996 5.906 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.598 1.233 2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.284 1.067 6.440 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.723 0.186 4.753 1.00 0.00 H new ATOM 486 N LEU A 35 -10.590 3.366 4.599 1.00 0.00 N ATOM 487 CA LEU A 35 -11.384 2.443 5.403 1.00 0.00 C ATOM 488 C LEU A 35 -12.353 1.654 4.529 1.00 0.00 C ATOM 489 O LEU A 35 -12.382 0.424 4.573 1.00 0.00 O ATOM 490 CB LEU A 35 -12.158 3.209 6.478 1.00 0.00 C ATOM 491 CG LEU A 35 -11.407 3.475 7.784 1.00 0.00 C ATOM 492 CD1 LEU A 35 -12.184 4.447 8.658 1.00 0.00 C ATOM 493 CD2 LEU A 35 -11.152 2.172 8.528 1.00 0.00 C ATOM 0 H LEU A 35 -10.631 4.337 4.908 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.703 1.741 5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.470 4.166 6.060 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -13.065 2.652 6.711 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.445 3.926 7.542 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.634 4.624 9.583 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.314 5.390 8.127 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.161 4.025 8.892 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.617 2.381 9.454 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -12.103 1.692 8.759 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.553 1.508 7.905 1.00 0.00 H new ATOM 505 N GLU A 36 -13.142 2.369 3.733 1.00 0.00 N ATOM 506 CA GLU A 36 -14.111 1.734 2.848 1.00 0.00 C ATOM 507 C GLU A 36 -13.442 0.669 1.984 1.00 0.00 C ATOM 508 O GLU A 36 -13.955 -0.441 1.840 1.00 0.00 O ATOM 509 CB GLU A 36 -14.783 2.780 1.957 1.00 0.00 C ATOM 510 CG GLU A 36 -16.017 3.410 2.582 1.00 0.00 C ATOM 511 CD GLU A 36 -17.278 2.610 2.317 1.00 0.00 C ATOM 512 OE1 GLU A 36 -17.723 2.572 1.151 1.00 0.00 O ATOM 513 OE2 GLU A 36 -17.820 2.023 3.276 1.00 0.00 O ATOM 0 H GLU A 36 -13.129 3.388 3.683 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.869 1.253 3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.063 3.565 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.062 2.314 1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -15.868 3.501 3.658 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -16.143 4.420 2.191 1.00 0.00 H new ATOM 520 N ILE A 37 -12.294 1.015 1.412 1.00 0.00 N ATOM 521 CA ILE A 37 -11.554 0.089 0.563 1.00 0.00 C ATOM 522 C ILE A 37 -11.337 -1.247 1.265 1.00 0.00 C ATOM 523 O ILE A 37 -11.671 -2.303 0.729 1.00 0.00 O ATOM 524 CB ILE A 37 -10.187 0.670 0.154 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.377 1.926 -0.698 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.374 -0.371 -0.601 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.231 2.908 -0.589 1.00 0.00 C ATOM 0 H ILE A 37 -11.856 1.930 1.521 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.155 -0.068 -0.332 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.641 0.945 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.496 1.633 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.300 2.422 -0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.411 0.054 -0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.214 -1.240 0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.914 -0.674 -1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.433 3.774 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.125 3.230 0.447 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.309 2.428 -0.916 1.00 0.00 H new ATOM 539 N MET A 38 -10.777 -1.192 2.469 1.00 0.00 N ATOM 540 CA MET A 38 -10.518 -2.398 3.247 1.00 0.00 C ATOM 541 C MET A 38 -11.819 -3.123 3.576 1.00 0.00 C ATOM 542 O MET A 38 -11.847 -4.348 3.698 1.00 0.00 O ATOM 543 CB MET A 38 -9.775 -2.049 4.537 1.00 0.00 C ATOM 544 CG MET A 38 -8.470 -1.305 4.305 1.00 0.00 C ATOM 545 SD MET A 38 -7.542 -1.952 2.901 1.00 0.00 S ATOM 546 CE MET A 38 -7.545 -3.705 3.272 1.00 0.00 C ATOM 0 H MET A 38 -10.494 -0.326 2.927 1.00 0.00 H new ATOM 0 HA MET A 38 -9.895 -3.061 2.646 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.424 -1.440 5.167 1.00 0.00 H new ATOM 0 HB3 MET A 38 -9.567 -2.967 5.087 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.683 -0.249 4.139 1.00 0.00 H new ATOM 0 HG3 MET A 38 -7.855 -1.369 5.203 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.589 -4.140 2.981 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.700 -3.850 4.341 1.00 0.00 H new ATOM 0 HE3 MET A 38 -8.348 -4.192 2.719 1.00 0.00 H new ATOM 556 N LYS A 39 -12.897 -2.358 3.719 1.00 0.00 N ATOM 557 CA LYS A 39 -14.202 -2.927 4.033 1.00 0.00 C ATOM 558 C LYS A 39 -14.729 -3.757 2.867 1.00 0.00 C ATOM 559 O LYS A 39 -15.648 -4.559 3.030 1.00 0.00 O ATOM 560 CB LYS A 39 -15.198 -1.814 4.371 1.00 0.00 C ATOM 561 CG LYS A 39 -16.634 -2.155 4.015 1.00 0.00 C ATOM 562 CD LYS A 39 -17.598 -1.083 4.499 1.00 0.00 C ATOM 563 CE LYS A 39 -17.578 -0.959 6.014 1.00 0.00 C ATOM 564 NZ LYS A 39 -18.891 -0.503 6.550 1.00 0.00 N ATOM 0 H LYS A 39 -12.892 -1.343 3.622 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.087 -3.580 4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.139 -1.596 5.437 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.908 -0.905 3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -16.725 -2.267 2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -16.902 -3.114 4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -17.334 -0.125 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -18.608 -1.323 4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -17.321 -1.923 6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.800 -0.255 6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.837 -0.431 7.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -19.125 0.428 6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -19.629 -1.187 6.289 1.00 0.00 H new ATOM 578 N GLU A 40 -14.140 -3.559 1.691 1.00 0.00 N ATOM 579 CA GLU A 40 -14.551 -4.292 0.499 1.00 0.00 C ATOM 580 C GLU A 40 -13.933 -5.687 0.478 1.00 0.00 C ATOM 581 O GLU A 40 -14.640 -6.689 0.360 1.00 0.00 O ATOM 582 CB GLU A 40 -14.147 -3.524 -0.762 1.00 0.00 C ATOM 583 CG GLU A 40 -14.962 -2.262 -0.993 1.00 0.00 C ATOM 584 CD GLU A 40 -16.200 -2.513 -1.832 1.00 0.00 C ATOM 585 OE1 GLU A 40 -17.158 -3.119 -1.311 1.00 0.00 O ATOM 586 OE2 GLU A 40 -16.209 -2.102 -3.012 1.00 0.00 O ATOM 0 H GLU A 40 -13.378 -2.898 1.539 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.636 -4.395 0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.092 -3.258 -0.693 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.254 -4.179 -1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.258 -1.844 -0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.338 -1.516 -1.486 1.00 0.00 H new ATOM 593 N PHE A 41 -12.611 -5.744 0.592 1.00 0.00 N ATOM 594 CA PHE A 41 -11.897 -7.016 0.584 1.00 0.00 C ATOM 595 C PHE A 41 -12.434 -7.947 1.667 1.00 0.00 C ATOM 596 O PHE A 41 -12.420 -9.169 1.514 1.00 0.00 O ATOM 597 CB PHE A 41 -10.398 -6.785 0.791 1.00 0.00 C ATOM 598 CG PHE A 41 -9.586 -8.048 0.749 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.551 -8.901 1.841 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.859 -8.382 -0.381 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.803 -10.063 1.805 1.00 0.00 C ATOM 602 CE2 PHE A 41 -8.110 -9.543 -0.423 1.00 0.00 C ATOM 603 CZ PHE A 41 -8.083 -10.385 0.671 1.00 0.00 C ATOM 0 H PHE A 41 -12.012 -4.925 0.691 1.00 0.00 H new ATOM 0 HA PHE A 41 -12.054 -7.487 -0.386 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -10.034 -6.103 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.243 -6.295 1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.114 -8.655 2.729 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.877 -7.728 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.782 -10.719 2.663 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.547 -9.791 -1.310 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.500 -11.294 0.640 1.00 0.00 H new ATOM 613 N LYS A 42 -12.906 -7.362 2.762 1.00 0.00 N ATOM 614 CA LYS A 42 -13.449 -8.137 3.871 1.00 0.00 C ATOM 615 C LYS A 42 -14.783 -8.771 3.491 1.00 0.00 C ATOM 616 O LYS A 42 -15.210 -9.752 4.098 1.00 0.00 O ATOM 617 CB LYS A 42 -13.628 -7.246 5.103 1.00 0.00 C ATOM 618 CG LYS A 42 -12.402 -7.192 5.998 1.00 0.00 C ATOM 619 CD LYS A 42 -12.723 -6.569 7.346 1.00 0.00 C ATOM 620 CE LYS A 42 -13.450 -7.548 8.254 1.00 0.00 C ATOM 621 NZ LYS A 42 -13.404 -7.122 9.680 1.00 0.00 N ATOM 0 H LYS A 42 -12.924 -6.352 2.905 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.742 -8.933 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.875 -6.235 4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.476 -7.609 5.684 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.013 -8.200 6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.617 -6.616 5.507 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.800 -6.243 7.826 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.338 -5.681 7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -14.488 -7.637 7.935 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.001 -8.536 8.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.911 -7.816 10.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.414 -7.062 9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.855 -6.190 9.779 1.00 0.00 H new ATOM 635 N SER A 43 -15.436 -8.204 2.481 1.00 0.00 N ATOM 636 CA SER A 43 -16.723 -8.713 2.021 1.00 0.00 C ATOM 637 C SER A 43 -16.564 -9.497 0.722 1.00 0.00 C ATOM 638 O SER A 43 -17.537 -9.739 0.008 1.00 0.00 O ATOM 639 CB SER A 43 -17.707 -7.560 1.817 1.00 0.00 C ATOM 640 OG SER A 43 -18.354 -7.220 3.031 1.00 0.00 O ATOM 0 H SER A 43 -15.095 -7.392 1.966 1.00 0.00 H new ATOM 0 HA SER A 43 -17.115 -9.385 2.785 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.177 -6.690 1.428 1.00 0.00 H new ATOM 0 HB3 SER A 43 -18.451 -7.840 1.071 1.00 0.00 H new ATOM 0 HG SER A 43 -18.976 -6.479 2.874 1.00 0.00 H new ATOM 646 N GLN A 44 -15.330 -9.892 0.424 1.00 0.00 N ATOM 647 CA GLN A 44 -15.043 -10.649 -0.789 1.00 0.00 C ATOM 648 C GLN A 44 -15.387 -9.836 -2.032 1.00 0.00 C ATOM 649 O GLN A 44 -15.736 -10.392 -3.073 1.00 0.00 O ATOM 650 CB GLN A 44 -15.826 -11.963 -0.792 1.00 0.00 C ATOM 651 CG GLN A 44 -15.253 -13.015 0.144 1.00 0.00 C ATOM 652 CD GLN A 44 -14.233 -13.908 -0.535 1.00 0.00 C ATOM 653 OE1 GLN A 44 -14.571 -14.694 -1.421 1.00 0.00 O ATOM 654 NE2 GLN A 44 -12.976 -13.790 -0.124 1.00 0.00 N ATOM 0 H GLN A 44 -14.514 -9.701 1.005 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.976 -10.870 -0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.859 -11.761 -0.509 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -15.845 -12.363 -1.806 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -14.787 -12.522 0.997 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -16.065 -13.629 0.535 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.741 -13.126 0.613 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -12.246 -14.364 -0.546 1.00 0.00 H new ATOM 663 N SER A 45 -15.287 -8.515 -1.916 1.00 0.00 N ATOM 664 CA SER A 45 -15.592 -7.625 -3.029 1.00 0.00 C ATOM 665 C SER A 45 -14.366 -7.424 -3.915 1.00 0.00 C ATOM 666 O SER A 45 -14.484 -7.278 -5.132 1.00 0.00 O ATOM 667 CB SER A 45 -16.086 -6.273 -2.509 1.00 0.00 C ATOM 668 OG SER A 45 -16.325 -5.372 -3.576 1.00 0.00 O ATOM 0 H SER A 45 -14.997 -8.038 -1.062 1.00 0.00 H new ATOM 0 HA SER A 45 -16.379 -8.086 -3.625 1.00 0.00 H new ATOM 0 HB2 SER A 45 -17.002 -6.413 -1.935 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.346 -5.849 -1.830 1.00 0.00 H new ATOM 0 HG SER A 45 -17.042 -4.752 -3.327 1.00 0.00 H new ATOM 674 N ILE A 46 -13.191 -7.418 -3.296 1.00 0.00 N ATOM 675 CA ILE A 46 -11.943 -7.236 -4.027 1.00 0.00 C ATOM 676 C ILE A 46 -10.912 -8.285 -3.625 1.00 0.00 C ATOM 677 O ILE A 46 -11.015 -8.894 -2.560 1.00 0.00 O ATOM 678 CB ILE A 46 -11.351 -5.834 -3.792 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.913 -5.680 -2.334 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.366 -4.762 -4.161 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.397 -4.298 -2.001 1.00 0.00 C ATOM 0 H ILE A 46 -13.077 -7.537 -2.289 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.179 -7.349 -5.085 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.476 -5.713 -4.430 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.757 -5.911 -1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.134 -6.412 -2.118 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.933 -3.777 -3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.635 -4.862 -5.213 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.258 -4.878 -3.546 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.105 -4.262 -0.952 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.533 -4.072 -2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.181 -3.563 -2.185 1.00 0.00 H new ATOM 693 N ASP A 47 -9.919 -8.490 -4.483 1.00 0.00 N ATOM 694 CA ASP A 47 -8.866 -9.464 -4.216 1.00 0.00 C ATOM 695 C ASP A 47 -7.592 -8.770 -3.744 1.00 0.00 C ATOM 696 O ASP A 47 -7.564 -7.552 -3.564 1.00 0.00 O ATOM 697 CB ASP A 47 -8.578 -10.292 -5.469 1.00 0.00 C ATOM 698 CG ASP A 47 -9.765 -11.134 -5.892 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.228 -11.959 -5.077 1.00 0.00 O ATOM 700 OD2 ASP A 47 -10.232 -10.969 -7.039 1.00 0.00 O ATOM 0 H ASP A 47 -9.821 -7.995 -5.369 1.00 0.00 H new ATOM 0 HA ASP A 47 -9.211 -10.128 -3.424 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.300 -9.625 -6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.723 -10.942 -5.283 1.00 0.00 H new ATOM 705 N THR A 48 -6.537 -9.554 -3.545 1.00 0.00 N ATOM 706 CA THR A 48 -5.260 -9.017 -3.093 1.00 0.00 C ATOM 707 C THR A 48 -4.833 -7.825 -3.942 1.00 0.00 C ATOM 708 O THR A 48 -4.623 -6.719 -3.443 1.00 0.00 O ATOM 709 CB THR A 48 -4.152 -10.087 -3.137 1.00 0.00 C ATOM 710 OG1 THR A 48 -4.087 -10.776 -1.884 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.803 -9.457 -3.446 1.00 0.00 C ATOM 0 H THR A 48 -6.542 -10.564 -3.690 1.00 0.00 H new ATOM 0 HA THR A 48 -5.401 -8.693 -2.062 1.00 0.00 H new ATOM 0 HB THR A 48 -4.393 -10.796 -3.929 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.382 -11.455 -1.921 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.037 -10.232 -3.472 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.848 -8.958 -4.414 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.556 -8.728 -2.674 1.00 0.00 H new ATOM 719 N PRO A 49 -4.701 -8.052 -5.258 1.00 0.00 N ATOM 720 CA PRO A 49 -4.299 -7.008 -6.205 1.00 0.00 C ATOM 721 C PRO A 49 -5.381 -5.951 -6.396 1.00 0.00 C ATOM 722 O PRO A 49 -5.144 -4.908 -7.004 1.00 0.00 O ATOM 723 CB PRO A 49 -4.068 -7.779 -7.507 1.00 0.00 C ATOM 724 CG PRO A 49 -4.923 -8.993 -7.384 1.00 0.00 C ATOM 725 CD PRO A 49 -4.934 -9.345 -5.922 1.00 0.00 C ATOM 0 HA PRO A 49 -3.424 -6.459 -5.858 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.349 -7.183 -8.375 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.018 -8.045 -7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.932 -8.798 -7.746 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.524 -9.814 -7.980 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.885 -9.785 -5.622 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.156 -10.068 -5.677 1.00 0.00 H new ATOM 733 N GLY A 50 -6.572 -6.227 -5.872 1.00 0.00 N ATOM 734 CA GLY A 50 -7.673 -5.290 -5.996 1.00 0.00 C ATOM 735 C GLY A 50 -7.576 -4.147 -5.005 1.00 0.00 C ATOM 736 O GLY A 50 -7.758 -2.985 -5.367 1.00 0.00 O ATOM 0 H GLY A 50 -6.794 -7.083 -5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.692 -4.888 -7.009 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.614 -5.818 -5.846 1.00 0.00 H new ATOM 740 N VAL A 51 -7.288 -4.477 -3.750 1.00 0.00 N ATOM 741 CA VAL A 51 -7.168 -3.469 -2.703 1.00 0.00 C ATOM 742 C VAL A 51 -5.937 -2.596 -2.920 1.00 0.00 C ATOM 743 O VAL A 51 -5.782 -1.555 -2.281 1.00 0.00 O ATOM 744 CB VAL A 51 -7.086 -4.116 -1.308 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.690 -4.667 -1.056 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.475 -3.113 -0.232 1.00 0.00 C ATOM 0 H VAL A 51 -7.133 -5.434 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.063 -2.849 -2.755 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.791 -4.947 -1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.651 -5.120 -0.065 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.454 -5.419 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.963 -3.857 -1.113 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.411 -3.587 0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.797 -2.260 -0.267 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.496 -2.772 -0.404 1.00 0.00 H new ATOM 756 N ILE A 52 -5.065 -3.027 -3.825 1.00 0.00 N ATOM 757 CA ILE A 52 -3.848 -2.284 -4.127 1.00 0.00 C ATOM 758 C ILE A 52 -4.116 -1.182 -5.147 1.00 0.00 C ATOM 759 O ILE A 52 -3.518 -0.108 -5.086 1.00 0.00 O ATOM 760 CB ILE A 52 -2.742 -3.210 -4.667 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.279 -4.177 -3.576 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.571 -2.389 -5.186 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.343 -5.253 -4.080 1.00 0.00 C ATOM 0 H ILE A 52 -5.179 -3.887 -4.362 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.511 -1.837 -3.192 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.148 -3.792 -5.494 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.780 -3.612 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.152 -4.648 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.797 -3.057 -5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.912 -1.737 -5.990 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.163 -1.784 -4.376 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.056 -5.902 -3.253 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.846 -5.843 -4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.452 -4.790 -4.505 1.00 0.00 H new ATOM 775 N ARG A 53 -5.020 -1.456 -6.082 1.00 0.00 N ATOM 776 CA ARG A 53 -5.368 -0.488 -7.115 1.00 0.00 C ATOM 777 C ARG A 53 -6.095 0.711 -6.513 1.00 0.00 C ATOM 778 O ARG A 53 -5.937 1.842 -6.975 1.00 0.00 O ATOM 779 CB ARG A 53 -6.242 -1.144 -8.185 1.00 0.00 C ATOM 780 CG ARG A 53 -7.080 -0.154 -8.978 1.00 0.00 C ATOM 781 CD ARG A 53 -7.865 -0.847 -10.080 1.00 0.00 C ATOM 782 NE ARG A 53 -8.962 -1.652 -9.548 1.00 0.00 N ATOM 783 CZ ARG A 53 -8.816 -2.901 -9.119 1.00 0.00 C ATOM 784 NH1 ARG A 53 -7.626 -3.484 -9.159 1.00 0.00 N ATOM 785 NH2 ARG A 53 -9.861 -3.569 -8.649 1.00 0.00 N ATOM 0 H ARG A 53 -5.525 -2.340 -6.145 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.444 -0.137 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.604 -1.700 -8.872 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.904 -1.867 -7.708 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.768 0.361 -8.308 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.432 0.606 -9.414 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.263 -0.100 -10.766 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.195 -1.484 -10.657 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.891 -1.232 -9.503 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.820 -2.974 -9.520 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.517 -4.443 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -10.778 -3.124 -8.617 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.747 -4.528 -8.320 1.00 0.00 H new ATOM 799 N ARG A 54 -6.894 0.456 -5.482 1.00 0.00 N ATOM 800 CA ARG A 54 -7.647 1.513 -4.819 1.00 0.00 C ATOM 801 C ARG A 54 -6.753 2.302 -3.866 1.00 0.00 C ATOM 802 O ARG A 54 -7.014 3.471 -3.578 1.00 0.00 O ATOM 803 CB ARG A 54 -8.831 0.921 -4.051 1.00 0.00 C ATOM 804 CG ARG A 54 -10.087 0.770 -4.893 1.00 0.00 C ATOM 805 CD ARG A 54 -10.902 2.054 -4.914 1.00 0.00 C ATOM 806 NE ARG A 54 -12.249 1.839 -5.436 1.00 0.00 N ATOM 807 CZ ARG A 54 -13.223 1.263 -4.740 1.00 0.00 C ATOM 808 NH1 ARG A 54 -13.001 0.847 -3.501 1.00 0.00 N ATOM 809 NH2 ARG A 54 -14.423 1.103 -5.284 1.00 0.00 N ATOM 0 H ARG A 54 -7.036 -0.474 -5.088 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.022 2.192 -5.585 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.547 -0.055 -3.658 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.052 1.557 -3.194 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.813 0.495 -5.912 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.696 -0.042 -4.497 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.965 2.460 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.391 2.798 -5.525 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.453 2.148 -6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.080 0.969 -3.079 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.751 0.405 -2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.598 1.422 -6.237 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.171 0.661 -4.749 1.00 0.00 H new ATOM 823 N VAL A 55 -5.698 1.656 -3.381 1.00 0.00 N ATOM 824 CA VAL A 55 -4.765 2.297 -2.462 1.00 0.00 C ATOM 825 C VAL A 55 -3.756 3.157 -3.214 1.00 0.00 C ATOM 826 O VAL A 55 -3.416 4.257 -2.778 1.00 0.00 O ATOM 827 CB VAL A 55 -4.007 1.256 -1.616 1.00 0.00 C ATOM 828 CG1 VAL A 55 -2.770 1.879 -0.987 1.00 0.00 C ATOM 829 CG2 VAL A 55 -4.920 0.670 -0.549 1.00 0.00 C ATOM 0 H VAL A 55 -5.468 0.689 -3.609 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.356 2.931 -1.801 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.685 0.446 -2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.247 1.129 -0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.109 2.246 -1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.067 2.708 -0.345 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.368 -0.063 0.039 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.274 1.467 0.105 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.772 0.186 -1.025 1.00 0.00 H new ATOM 839 N SER A 56 -3.282 2.649 -4.346 1.00 0.00 N ATOM 840 CA SER A 56 -2.308 3.370 -5.159 1.00 0.00 C ATOM 841 C SER A 56 -2.899 4.674 -5.685 1.00 0.00 C ATOM 842 O SER A 56 -2.186 5.659 -5.871 1.00 0.00 O ATOM 843 CB SER A 56 -1.843 2.499 -6.327 1.00 0.00 C ATOM 844 OG SER A 56 -2.939 2.095 -7.130 1.00 0.00 O ATOM 0 H SER A 56 -3.556 1.741 -4.722 1.00 0.00 H new ATOM 0 HA SER A 56 -1.451 3.608 -4.529 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.127 3.052 -6.935 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.324 1.620 -5.945 1.00 0.00 H new ATOM 0 HG SER A 56 -2.615 1.541 -7.870 1.00 0.00 H new ATOM 850 N GLN A 57 -4.207 4.670 -5.922 1.00 0.00 N ATOM 851 CA GLN A 57 -4.895 5.852 -6.428 1.00 0.00 C ATOM 852 C GLN A 57 -5.208 6.826 -5.296 1.00 0.00 C ATOM 853 O GLN A 57 -5.034 8.037 -5.439 1.00 0.00 O ATOM 854 CB GLN A 57 -6.186 5.451 -7.143 1.00 0.00 C ATOM 855 CG GLN A 57 -7.332 5.133 -6.196 1.00 0.00 C ATOM 856 CD GLN A 57 -8.641 4.897 -6.923 1.00 0.00 C ATOM 857 OE1 GLN A 57 -9.581 5.684 -6.804 1.00 0.00 O ATOM 858 NE2 GLN A 57 -8.709 3.810 -7.683 1.00 0.00 N ATOM 0 H GLN A 57 -4.811 3.862 -5.772 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.234 6.349 -7.139 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.489 6.259 -7.808 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.990 4.580 -7.768 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -7.081 4.248 -5.612 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.455 5.956 -5.492 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -7.906 3.185 -7.753 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -9.565 3.600 -8.197 1.00 0.00 H new ATOM 867 N LEU A 58 -5.670 6.289 -4.172 1.00 0.00 N ATOM 868 CA LEU A 58 -6.008 7.111 -3.015 1.00 0.00 C ATOM 869 C LEU A 58 -4.826 7.981 -2.601 1.00 0.00 C ATOM 870 O LEU A 58 -4.957 9.197 -2.456 1.00 0.00 O ATOM 871 CB LEU A 58 -6.438 6.225 -1.844 1.00 0.00 C ATOM 872 CG LEU A 58 -6.531 6.912 -0.482 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.719 7.860 -0.441 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.632 5.878 0.631 1.00 0.00 C ATOM 0 H LEU A 58 -5.819 5.289 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.836 7.763 -3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.411 5.794 -2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.734 5.397 -1.763 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.623 7.495 -0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.768 8.339 0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.604 8.621 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.637 7.300 -0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.697 6.385 1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.523 5.268 0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.748 5.240 0.616 1.00 0.00 H new ATOM 886 N PHE A 59 -3.670 7.351 -2.415 1.00 0.00 N ATOM 887 CA PHE A 59 -2.464 8.068 -2.019 1.00 0.00 C ATOM 888 C PHE A 59 -1.647 8.474 -3.242 1.00 0.00 C ATOM 889 O PHE A 59 -0.419 8.375 -3.243 1.00 0.00 O ATOM 890 CB PHE A 59 -1.613 7.202 -1.087 1.00 0.00 C ATOM 891 CG PHE A 59 -2.372 6.668 0.094 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.471 7.348 0.593 1.00 0.00 C ATOM 893 CD2 PHE A 59 -1.987 5.485 0.704 1.00 0.00 C ATOM 894 CE1 PHE A 59 -4.171 6.858 1.680 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.683 4.990 1.791 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.777 5.677 2.279 1.00 0.00 C ATOM 0 H PHE A 59 -3.544 6.346 -2.532 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.766 8.971 -1.489 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.204 6.366 -1.654 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.767 7.789 -0.730 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.784 8.271 0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.133 4.943 0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -5.025 7.398 2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.372 4.067 2.258 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.324 5.292 3.127 1.00 0.00 H new ATOM 906 N HIS A 60 -2.336 8.931 -4.282 1.00 0.00 N ATOM 907 CA HIS A 60 -1.675 9.352 -5.512 1.00 0.00 C ATOM 908 C HIS A 60 -0.672 10.467 -5.235 1.00 0.00 C ATOM 909 O HIS A 60 0.392 10.524 -5.851 1.00 0.00 O ATOM 910 CB HIS A 60 -2.709 9.823 -6.536 1.00 0.00 C ATOM 911 CG HIS A 60 -3.426 11.074 -6.131 1.00 0.00 C ATOM 912 ND1 HIS A 60 -4.054 11.400 -4.977 1.00 0.00 N flip ATOM 913 CD2 HIS A 60 -3.559 12.168 -6.960 1.00 0.00 C flip ATOM 914 CE1 HIS A 60 -4.548 12.672 -5.128 1.00 0.00 C flip ATOM 915 NE2 HIS A 60 -4.235 13.113 -6.333 1.00 0.00 N flip ATOM 0 H HIS A 60 -3.352 9.019 -4.298 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.137 8.495 -5.918 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.212 9.992 -7.491 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.440 9.030 -6.693 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.171 12.240 -7.965 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.103 13.223 -4.383 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.475 14.028 -6.714 1.00 0.00 H new ATOM 924 N GLU A 61 -1.018 11.351 -4.305 1.00 0.00 N ATOM 925 CA GLU A 61 -0.147 12.465 -3.948 1.00 0.00 C ATOM 926 C GLU A 61 0.984 12.001 -3.035 1.00 0.00 C ATOM 927 O GLU A 61 1.901 12.763 -2.728 1.00 0.00 O ATOM 928 CB GLU A 61 -0.952 13.570 -3.261 1.00 0.00 C ATOM 929 CG GLU A 61 -1.911 14.293 -4.191 1.00 0.00 C ATOM 930 CD GLU A 61 -1.256 15.449 -4.922 1.00 0.00 C ATOM 931 OE1 GLU A 61 -0.247 15.979 -4.410 1.00 0.00 O ATOM 932 OE2 GLU A 61 -1.752 15.825 -6.004 1.00 0.00 O ATOM 0 H GLU A 61 -1.895 11.318 -3.785 1.00 0.00 H new ATOM 0 HA GLU A 61 0.290 12.860 -4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.517 13.137 -2.436 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.262 14.295 -2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -2.307 13.586 -4.919 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.758 14.666 -3.615 1.00 0.00 H new ATOM 939 N HIS A 62 0.910 10.746 -2.603 1.00 0.00 N ATOM 940 CA HIS A 62 1.928 10.179 -1.724 1.00 0.00 C ATOM 941 C HIS A 62 2.468 8.870 -2.292 1.00 0.00 C ATOM 942 O HIS A 62 1.973 7.784 -1.991 1.00 0.00 O ATOM 943 CB HIS A 62 1.351 9.943 -0.328 1.00 0.00 C ATOM 944 CG HIS A 62 0.583 11.112 0.208 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.173 12.146 0.904 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.737 11.407 0.145 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.249 13.026 1.247 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.918 12.601 0.798 1.00 0.00 N ATOM 0 H HIS A 62 0.157 10.103 -2.847 1.00 0.00 H new ATOM 0 HA HIS A 62 2.751 10.891 -1.654 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.697 9.071 -0.357 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.165 9.708 0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.504 10.814 -0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.419 13.938 1.800 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.810 13.082 0.917 1.00 0.00 H new ATOM 957 N PRO A 63 3.506 8.974 -3.135 1.00 0.00 N ATOM 958 CA PRO A 63 4.135 7.808 -3.763 1.00 0.00 C ATOM 959 C PRO A 63 4.907 6.956 -2.761 1.00 0.00 C ATOM 960 O PRO A 63 4.982 5.735 -2.898 1.00 0.00 O ATOM 961 CB PRO A 63 5.091 8.428 -4.785 1.00 0.00 C ATOM 962 CG PRO A 63 5.393 9.784 -4.247 1.00 0.00 C ATOM 963 CD PRO A 63 4.146 10.237 -3.539 1.00 0.00 C ATOM 0 HA PRO A 63 3.398 7.135 -4.201 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.998 7.833 -4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.632 8.487 -5.772 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.241 9.752 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.658 10.472 -5.050 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.378 10.864 -2.678 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.502 10.822 -4.195 1.00 0.00 H new ATOM 971 N ASP A 64 5.478 7.607 -1.754 1.00 0.00 N ATOM 972 CA ASP A 64 6.243 6.909 -0.728 1.00 0.00 C ATOM 973 C ASP A 64 5.354 5.946 0.052 1.00 0.00 C ATOM 974 O ASP A 64 5.766 4.834 0.385 1.00 0.00 O ATOM 975 CB ASP A 64 6.890 7.913 0.228 1.00 0.00 C ATOM 976 CG ASP A 64 8.273 8.338 -0.227 1.00 0.00 C ATOM 977 OD1 ASP A 64 9.090 7.450 -0.550 1.00 0.00 O ATOM 978 OD2 ASP A 64 8.536 9.558 -0.262 1.00 0.00 O ATOM 0 H ASP A 64 5.426 8.618 -1.626 1.00 0.00 H new ATOM 0 HA ASP A 64 7.026 6.333 -1.222 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.252 8.793 0.312 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.958 7.472 1.222 1.00 0.00 H new ATOM 983 N LEU A 65 4.132 6.380 0.342 1.00 0.00 N ATOM 984 CA LEU A 65 3.184 5.557 1.084 1.00 0.00 C ATOM 985 C LEU A 65 2.698 4.386 0.235 1.00 0.00 C ATOM 986 O LEU A 65 2.578 3.262 0.721 1.00 0.00 O ATOM 987 CB LEU A 65 1.992 6.401 1.539 1.00 0.00 C ATOM 988 CG LEU A 65 2.137 7.089 2.897 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.095 8.186 3.053 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.019 6.074 4.024 1.00 0.00 C ATOM 0 H LEU A 65 3.775 7.297 0.074 1.00 0.00 H new ATOM 0 HA LEU A 65 3.695 5.159 1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.805 7.165 0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.110 5.761 1.570 1.00 0.00 H new ATOM 0 HG LEU A 65 3.126 7.545 2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.213 8.665 4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.227 8.928 2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.097 7.753 2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.125 6.581 4.983 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.044 5.588 3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.803 5.324 3.922 1.00 0.00 H new ATOM 1002 N ILE A 66 2.422 4.659 -1.036 1.00 0.00 N ATOM 1003 CA ILE A 66 1.952 3.628 -1.953 1.00 0.00 C ATOM 1004 C ILE A 66 2.953 2.482 -2.051 1.00 0.00 C ATOM 1005 O ILE A 66 2.607 1.320 -1.835 1.00 0.00 O ATOM 1006 CB ILE A 66 1.702 4.199 -3.362 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.552 5.207 -3.330 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.402 3.075 -4.343 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.384 5.972 -4.624 1.00 0.00 C ATOM 0 H ILE A 66 2.516 5.585 -1.454 1.00 0.00 H new ATOM 0 HA ILE A 66 1.011 3.252 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 66 2.603 4.715 -3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.376 4.681 -3.105 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.722 5.914 -2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.228 3.494 -5.334 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.249 2.391 -4.382 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.514 2.534 -4.016 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.449 6.668 -4.529 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.297 6.526 -4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.183 5.273 -5.436 1.00 0.00 H new ATOM 1021 N VAL A 67 4.198 2.817 -2.377 1.00 0.00 N ATOM 1022 CA VAL A 67 5.251 1.817 -2.501 1.00 0.00 C ATOM 1023 C VAL A 67 5.462 1.075 -1.186 1.00 0.00 C ATOM 1024 O VAL A 67 5.551 -0.152 -1.160 1.00 0.00 O ATOM 1025 CB VAL A 67 6.583 2.456 -2.937 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.677 1.402 -3.028 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.417 3.180 -4.264 1.00 0.00 C ATOM 0 H VAL A 67 4.501 3.774 -2.560 1.00 0.00 H new ATOM 0 HA VAL A 67 4.928 1.110 -3.266 1.00 0.00 H new ATOM 0 HB VAL A 67 6.878 3.187 -2.185 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.610 1.872 -3.337 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.812 0.933 -2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.393 0.645 -3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.368 3.625 -4.557 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.098 2.471 -5.028 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.666 3.963 -4.160 1.00 0.00 H new ATOM 1037 N GLY A 68 5.542 1.829 -0.094 1.00 0.00 N ATOM 1038 CA GLY A 68 5.741 1.225 1.211 1.00 0.00 C ATOM 1039 C GLY A 68 4.645 0.242 1.569 1.00 0.00 C ATOM 1040 O GLY A 68 4.887 -0.742 2.269 1.00 0.00 O ATOM 0 H GLY A 68 5.473 2.847 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.703 0.713 1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.783 2.008 1.968 1.00 0.00 H new ATOM 1044 N PHE A 69 3.434 0.506 1.089 1.00 0.00 N ATOM 1045 CA PHE A 69 2.296 -0.362 1.364 1.00 0.00 C ATOM 1046 C PHE A 69 2.506 -1.744 0.752 1.00 0.00 C ATOM 1047 O PHE A 69 2.508 -2.752 1.457 1.00 0.00 O ATOM 1048 CB PHE A 69 1.009 0.260 0.817 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.176 -0.661 0.881 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.412 -1.578 -0.130 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -1.053 -0.609 1.952 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.502 -2.426 -0.074 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -2.145 -1.455 2.014 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.369 -2.365 1.000 1.00 0.00 C ATOM 0 H PHE A 69 3.216 1.315 0.507 1.00 0.00 H new ATOM 0 HA PHE A 69 2.208 -0.472 2.445 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.785 1.166 1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.171 0.559 -0.219 1.00 0.00 H new ATOM 0 HD1 PHE A 69 0.263 -1.631 -0.971 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.882 0.101 2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.676 -3.136 -0.869 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.822 -1.404 2.854 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.220 -3.028 1.046 1.00 0.00 H new ATOM 1064 N ASN A 70 2.681 -1.782 -0.564 1.00 0.00 N ATOM 1065 CA ASN A 70 2.891 -3.039 -1.272 1.00 0.00 C ATOM 1066 C ASN A 70 4.144 -3.747 -0.765 1.00 0.00 C ATOM 1067 O ASN A 70 4.103 -4.924 -0.408 1.00 0.00 O ATOM 1068 CB ASN A 70 3.007 -2.789 -2.777 1.00 0.00 C ATOM 1069 CG ASN A 70 4.435 -2.514 -3.209 1.00 0.00 C ATOM 1070 OD1 ASN A 70 5.257 -3.427 -3.290 1.00 0.00 O ATOM 1071 ND2 ASN A 70 4.736 -1.251 -3.487 1.00 0.00 N ATOM 0 H ASN A 70 2.682 -0.956 -1.163 1.00 0.00 H new ATOM 0 HA ASN A 70 2.031 -3.681 -1.083 1.00 0.00 H new ATOM 0 HB2 ASN A 70 2.628 -3.656 -3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 70 2.378 -1.942 -3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.681 -1.005 -3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 70 4.022 -0.527 -3.406 1.00 0.00 H new ATOM 1078 N ALA A 71 5.256 -3.020 -0.736 1.00 0.00 N ATOM 1079 CA ALA A 71 6.520 -3.577 -0.270 1.00 0.00 C ATOM 1080 C ALA A 71 6.360 -4.232 1.098 1.00 0.00 C ATOM 1081 O ALA A 71 6.697 -5.402 1.280 1.00 0.00 O ATOM 1082 CB ALA A 71 7.587 -2.493 -0.217 1.00 0.00 C ATOM 0 H ALA A 71 5.307 -2.044 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 71 6.833 -4.345 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.526 -2.923 0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 71 7.729 -2.073 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.272 -1.705 0.467 1.00 0.00 H new ATOM 1088 N PHE A 72 5.846 -3.470 2.058 1.00 0.00 N ATOM 1089 CA PHE A 72 5.643 -3.976 3.410 1.00 0.00 C ATOM 1090 C PHE A 72 4.664 -5.146 3.412 1.00 0.00 C ATOM 1091 O PHE A 72 4.878 -6.149 4.094 1.00 0.00 O ATOM 1092 CB PHE A 72 5.127 -2.862 4.322 1.00 0.00 C ATOM 1093 CG PHE A 72 4.646 -3.355 5.657 1.00 0.00 C ATOM 1094 CD1 PHE A 72 5.489 -4.074 6.489 1.00 0.00 C ATOM 1095 CD2 PHE A 72 3.352 -3.098 6.081 1.00 0.00 C ATOM 1096 CE1 PHE A 72 5.049 -4.529 7.718 1.00 0.00 C ATOM 1097 CE2 PHE A 72 2.907 -3.551 7.308 1.00 0.00 C ATOM 1098 CZ PHE A 72 3.757 -4.266 8.129 1.00 0.00 C ATOM 0 H PHE A 72 5.562 -2.499 1.924 1.00 0.00 H new ATOM 0 HA PHE A 72 6.603 -4.329 3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.922 -2.133 4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.311 -2.341 3.820 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.501 -4.281 6.174 1.00 0.00 H new ATOM 0 HD2 PHE A 72 2.683 -2.537 5.445 1.00 0.00 H new ATOM 0 HE1 PHE A 72 5.715 -5.090 8.357 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.895 -3.346 7.625 1.00 0.00 H new ATOM 0 HZ PHE A 72 3.412 -4.618 9.090 1.00 0.00 H new ATOM 1108 N LEU A 73 3.588 -5.010 2.645 1.00 0.00 N ATOM 1109 CA LEU A 73 2.573 -6.054 2.557 1.00 0.00 C ATOM 1110 C LEU A 73 3.211 -7.439 2.616 1.00 0.00 C ATOM 1111 O LEU A 73 4.104 -7.771 1.837 1.00 0.00 O ATOM 1112 CB LEU A 73 1.769 -5.905 1.264 1.00 0.00 C ATOM 1113 CG LEU A 73 0.306 -6.343 1.330 1.00 0.00 C ATOM 1114 CD1 LEU A 73 0.207 -7.837 1.594 1.00 0.00 C ATOM 1115 CD2 LEU A 73 -0.438 -5.559 2.402 1.00 0.00 C ATOM 0 H LEU A 73 3.396 -4.186 2.075 1.00 0.00 H new ATOM 0 HA LEU A 73 1.901 -5.946 3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.801 -4.859 0.958 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.265 -6.481 0.483 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.159 -6.134 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.842 -8.130 1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.703 -8.382 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.689 -8.071 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -1.478 -5.884 2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.028 -5.736 3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -0.398 -4.495 2.169 1.00 0.00 H new