USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 320 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 31 CYS SG : rot -103:sc= 1.27 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.721 K(o=1.5,f=-11!) USER MOD Set 1.3: A 56 CYS SG : rot 145:sc= -0.05 USER MOD Set 1.4: A 63 TYR OH : rot 180:sc= -0.421 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0608 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 129:sc= 0.717 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 145:sc= 0.8 USER MOD Single : A 65 HIS : no HD1:sc= 0.515 K(o=0.52,f=-4!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.799 2.054 -6.410 1.00 0.00 N ATOM 352 CA VAL A 22 -8.338 2.148 -5.066 1.00 0.00 C ATOM 353 C VAL A 22 -7.995 3.505 -4.464 1.00 0.00 C ATOM 354 O VAL A 22 -6.890 4.016 -4.656 1.00 0.00 O ATOM 355 CB VAL A 22 -7.797 1.021 -4.159 1.00 0.00 C ATOM 356 CG1 VAL A 22 -8.423 1.082 -2.777 1.00 0.00 C ATOM 357 CG2 VAL A 22 -8.040 -0.340 -4.798 1.00 0.00 C ATOM 0 HA VAL A 22 -9.421 2.038 -5.130 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.722 1.165 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.023 0.277 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.192 2.042 -2.315 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.504 0.971 -2.862 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.653 -1.123 -4.146 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.110 -0.487 -4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.532 -0.386 -5.761 1.00 0.00 H new ATOM 367 N VAL A 23 -8.951 4.091 -3.759 1.00 0.00 N ATOM 368 CA VAL A 23 -8.762 5.394 -3.142 1.00 0.00 C ATOM 369 C VAL A 23 -8.165 5.240 -1.748 1.00 0.00 C ATOM 370 O VAL A 23 -8.705 4.521 -0.906 1.00 0.00 O ATOM 371 CB VAL A 23 -10.093 6.169 -3.046 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.873 7.550 -2.447 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.761 6.269 -4.410 1.00 0.00 C ATOM 0 H VAL A 23 -9.871 3.681 -3.600 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.076 5.959 -3.773 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.759 5.616 -2.384 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.825 8.077 -2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.452 7.450 -1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.184 8.114 -3.076 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.697 6.819 -4.317 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.100 6.792 -5.101 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.965 5.268 -4.790 1.00 0.00 H new ATOM 383 N VAL A 24 -7.051 5.913 -1.512 1.00 0.00 N ATOM 384 CA VAL A 24 -6.372 5.842 -0.227 1.00 0.00 C ATOM 385 C VAL A 24 -6.451 7.164 0.512 1.00 0.00 C ATOM 386 O VAL A 24 -6.384 8.233 -0.086 1.00 0.00 O ATOM 387 CB VAL A 24 -4.897 5.431 -0.376 1.00 0.00 C ATOM 388 CG1 VAL A 24 -4.794 4.010 -0.915 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.150 6.398 -1.281 1.00 0.00 C ATOM 0 H VAL A 24 -6.596 6.517 -2.196 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.888 5.076 0.351 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.434 5.465 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.744 3.734 -1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.286 3.323 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.278 3.955 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.110 6.084 -1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.612 6.403 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.192 7.401 -0.855 1.00 0.00 H new ATOM 399 N SER A 25 -6.594 7.078 1.821 1.00 0.00 N ATOM 400 CA SER A 25 -6.704 8.253 2.656 1.00 0.00 C ATOM 401 C SER A 25 -5.349 8.602 3.256 1.00 0.00 C ATOM 402 O SER A 25 -5.256 9.341 4.235 1.00 0.00 O ATOM 403 CB SER A 25 -7.727 7.990 3.756 1.00 0.00 C ATOM 404 OG SER A 25 -8.973 7.610 3.194 1.00 0.00 O ATOM 0 H SER A 25 -6.637 6.196 2.331 1.00 0.00 H new ATOM 0 HA SER A 25 -7.035 9.099 2.054 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.364 7.203 4.418 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.854 8.885 4.365 1.00 0.00 H new ATOM 0 HG SER A 25 -9.618 7.443 3.912 1.00 0.00 H new ATOM 410 N THR A 26 -4.298 8.054 2.668 1.00 0.00 N ATOM 411 CA THR A 26 -2.945 8.308 3.136 1.00 0.00 C ATOM 412 C THR A 26 -1.962 8.296 1.961 1.00 0.00 C ATOM 413 O THR A 26 -2.116 7.504 1.033 1.00 0.00 O ATOM 414 CB THR A 26 -2.526 7.256 4.186 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.563 7.121 5.171 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.227 7.649 4.878 1.00 0.00 C ATOM 0 H THR A 26 -4.356 7.429 1.864 1.00 0.00 H new ATOM 0 HA THR A 26 -2.925 9.293 3.602 1.00 0.00 H new ATOM 0 HB THR A 26 -2.369 6.309 3.670 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.297 6.452 5.836 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.960 6.887 5.611 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.432 7.734 4.138 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.358 8.607 5.381 1.00 0.00 H new ATOM 424 N TRP A 27 -0.972 9.189 1.998 1.00 0.00 N ATOM 425 CA TRP A 27 0.022 9.280 0.930 1.00 0.00 C ATOM 426 C TRP A 27 0.854 8.005 0.841 1.00 0.00 C ATOM 427 O TRP A 27 1.256 7.591 -0.246 1.00 0.00 O ATOM 428 CB TRP A 27 0.937 10.484 1.150 1.00 0.00 C ATOM 429 CG TRP A 27 0.242 11.802 0.987 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.237 12.606 1.979 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.057 12.461 -0.249 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.811 13.729 1.436 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.716 13.661 0.069 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.164 12.152 -1.594 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.149 14.557 -0.907 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.265 13.041 -2.563 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.917 14.229 -2.214 1.00 0.00 C ATOM 0 H TRP A 27 -0.838 9.859 2.756 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.513 9.407 -0.011 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.363 10.428 2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.768 10.431 0.447 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.174 12.391 3.036 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.239 14.490 1.963 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.661 11.235 -1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.649 15.476 -0.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.094 12.815 -3.605 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.244 14.901 -2.994 1.00 0.00 H new ATOM 448 N LYS A 28 1.115 7.390 1.984 1.00 0.00 N ATOM 449 CA LYS A 28 1.831 6.127 2.012 1.00 0.00 C ATOM 450 C LYS A 28 0.845 4.991 2.228 1.00 0.00 C ATOM 451 O LYS A 28 -0.048 5.084 3.070 1.00 0.00 O ATOM 452 CB LYS A 28 2.917 6.119 3.096 1.00 0.00 C ATOM 453 CG LYS A 28 2.410 6.467 4.489 1.00 0.00 C ATOM 454 CD LYS A 28 3.515 6.363 5.522 1.00 0.00 C ATOM 455 CE LYS A 28 4.686 7.266 5.175 1.00 0.00 C ATOM 456 NZ LYS A 28 5.769 7.171 6.187 1.00 0.00 N ATOM 0 H LYS A 28 0.842 7.744 2.901 1.00 0.00 H new ATOM 0 HA LYS A 28 2.333 5.992 1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.378 5.132 3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.697 6.827 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.005 7.479 4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.594 5.797 4.759 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.124 6.633 6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.857 5.330 5.588 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.078 6.994 4.195 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.342 8.298 5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.552 7.801 5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.401 7.455 7.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.114 6.191 6.235 1.00 0.00 H new ATOM 470 N VAL A 29 0.996 3.934 1.449 1.00 0.00 N ATOM 471 CA VAL A 29 0.058 2.823 1.486 1.00 0.00 C ATOM 472 C VAL A 29 0.790 1.512 1.739 1.00 0.00 C ATOM 473 O VAL A 29 1.968 1.370 1.404 1.00 0.00 O ATOM 474 CB VAL A 29 -0.726 2.691 0.161 1.00 0.00 C ATOM 475 CG1 VAL A 29 -2.009 1.892 0.363 1.00 0.00 C ATOM 476 CG2 VAL A 29 -1.024 4.055 -0.447 1.00 0.00 C ATOM 0 H VAL A 29 1.760 3.821 0.782 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.641 3.029 2.296 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.095 2.147 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.542 1.814 -0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.763 0.894 0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.641 2.397 1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.576 3.926 -1.378 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.621 4.642 0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.088 4.575 -0.650 1.00 0.00 H new ATOM 486 N ALA A 30 0.078 0.560 2.310 1.00 0.00 N ATOM 487 CA ALA A 30 0.620 -0.759 2.571 1.00 0.00 C ATOM 488 C ALA A 30 -0.032 -1.767 1.641 1.00 0.00 C ATOM 489 O ALA A 30 -1.172 -2.181 1.861 1.00 0.00 O ATOM 490 CB ALA A 30 0.404 -1.155 4.025 1.00 0.00 C ATOM 0 H ALA A 30 -0.891 0.679 2.606 1.00 0.00 H new ATOM 0 HA ALA A 30 1.694 -0.743 2.386 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.819 -2.148 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.902 -0.436 4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.664 -1.165 4.245 1.00 0.00 H new ATOM 496 N CYS A 31 0.677 -2.123 0.582 1.00 0.00 N ATOM 497 CA CYS A 31 0.153 -3.051 -0.409 1.00 0.00 C ATOM 498 C CYS A 31 0.494 -4.479 -0.005 1.00 0.00 C ATOM 499 O CYS A 31 1.504 -4.716 0.659 1.00 0.00 O ATOM 500 CB CYS A 31 0.724 -2.730 -1.795 1.00 0.00 C ATOM 501 SG CYS A 31 -0.064 -3.616 -3.170 1.00 0.00 S ATOM 0 H CYS A 31 1.618 -1.783 0.386 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.931 -2.948 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.630 -1.658 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.789 -2.961 -1.796 1.00 0.00 H new ATOM 0 HG CYS A 31 0.709 -4.586 -3.561 1.00 0.00 H new ATOM 507 N ASP A 32 -0.339 -5.423 -0.417 1.00 0.00 N ATOM 508 CA ASP A 32 -0.199 -6.809 0.005 1.00 0.00 C ATOM 509 C ASP A 32 -0.917 -7.723 -0.979 1.00 0.00 C ATOM 510 O ASP A 32 -2.009 -8.216 -0.714 1.00 0.00 O ATOM 511 CB ASP A 32 -0.757 -6.996 1.422 1.00 0.00 C ATOM 512 CG ASP A 32 -0.454 -8.364 2.009 1.00 0.00 C ATOM 513 OD1 ASP A 32 0.606 -8.518 2.646 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.286 -9.287 1.864 1.00 0.00 O ATOM 0 H ASP A 32 -1.123 -5.253 -1.047 1.00 0.00 H new ATOM 0 HA ASP A 32 0.859 -7.070 0.019 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.341 -6.228 2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.837 -6.847 1.403 1.00 0.00 H new ATOM 519 N GLY A 33 -0.331 -7.868 -2.153 1.00 0.00 N ATOM 520 CA GLY A 33 -0.866 -8.781 -3.141 1.00 0.00 C ATOM 521 C GLY A 33 -1.776 -8.090 -4.133 1.00 0.00 C ATOM 522 O GLY A 33 -1.577 -6.917 -4.458 1.00 0.00 O ATOM 0 H GLY A 33 0.510 -7.368 -2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.043 -9.255 -3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.418 -9.574 -2.637 1.00 0.00 H new ATOM 591 N HIS A 40 1.983 -10.786 -3.070 1.00 0.00 N ATOM 592 CA HIS A 40 3.252 -10.354 -2.513 1.00 0.00 C ATOM 593 C HIS A 40 3.053 -9.929 -1.066 1.00 0.00 C ATOM 594 O HIS A 40 1.948 -9.548 -0.678 1.00 0.00 O ATOM 595 CB HIS A 40 3.873 -9.209 -3.347 1.00 0.00 C ATOM 596 CG HIS A 40 3.157 -7.885 -3.262 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.241 -7.039 -2.177 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.362 -7.244 -4.168 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.521 -5.949 -2.441 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.967 -6.019 -3.636 1.00 0.00 N ATOM 0 HA HIS A 40 3.951 -11.190 -2.546 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.905 -9.066 -3.025 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.905 -9.519 -4.391 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.764 -7.217 -1.320 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.084 -7.625 -5.140 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.406 -5.116 -1.764 1.00 0.00 H new ATOM 608 N PRO A 41 4.107 -10.015 -0.244 1.00 0.00 N ATOM 609 CA PRO A 41 4.053 -9.613 1.166 1.00 0.00 C ATOM 610 C PRO A 41 3.856 -8.110 1.337 1.00 0.00 C ATOM 611 O PRO A 41 4.093 -7.333 0.406 1.00 0.00 O ATOM 612 CB PRO A 41 5.418 -10.039 1.722 1.00 0.00 C ATOM 613 CG PRO A 41 5.975 -10.983 0.711 1.00 0.00 C ATOM 614 CD PRO A 41 5.430 -10.535 -0.608 1.00 0.00 C ATOM 0 HA PRO A 41 3.209 -10.072 1.681 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.073 -9.179 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.314 -10.520 2.695 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.065 -10.959 0.712 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.678 -12.009 0.929 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.055 -9.769 -1.066 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.361 -11.358 -1.319 1.00 0.00 H new ATOM 622 N ARG A 42 3.416 -7.721 2.526 1.00 0.00 N ATOM 623 CA ARG A 42 3.146 -6.325 2.856 1.00 0.00 C ATOM 624 C ARG A 42 4.324 -5.414 2.509 1.00 0.00 C ATOM 625 O ARG A 42 5.430 -5.579 3.031 1.00 0.00 O ATOM 626 CB ARG A 42 2.822 -6.197 4.346 1.00 0.00 C ATOM 627 CG ARG A 42 2.594 -4.768 4.812 1.00 0.00 C ATOM 628 CD ARG A 42 2.513 -4.696 6.327 1.00 0.00 C ATOM 629 NE ARG A 42 3.739 -5.177 6.969 1.00 0.00 N ATOM 630 CZ ARG A 42 3.761 -6.009 8.007 1.00 0.00 C ATOM 631 NH1 ARG A 42 2.625 -6.491 8.506 1.00 0.00 N ATOM 632 NH2 ARG A 42 4.925 -6.374 8.530 1.00 0.00 N ATOM 0 H ARG A 42 3.235 -8.367 3.294 1.00 0.00 H new ATOM 0 HA ARG A 42 2.292 -6.007 2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.931 -6.785 4.565 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.639 -6.630 4.923 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.405 -4.132 4.457 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.672 -4.382 4.376 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.326 -3.666 6.631 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.667 -5.289 6.673 1.00 0.00 H new ATOM 0 HE ARG A 42 4.632 -4.854 6.597 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.732 -6.223 8.092 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.648 -7.129 9.302 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.795 -6.017 8.136 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.949 -7.012 9.326 1.00 0.00 H new ATOM 646 N VAL A 43 4.077 -4.446 1.638 1.00 0.00 N ATOM 647 CA VAL A 43 5.091 -3.472 1.276 1.00 0.00 C ATOM 648 C VAL A 43 4.594 -2.067 1.559 1.00 0.00 C ATOM 649 O VAL A 43 3.398 -1.835 1.734 1.00 0.00 O ATOM 650 CB VAL A 43 5.504 -3.594 -0.211 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.357 -3.211 -1.137 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.749 -2.774 -0.523 1.00 0.00 C ATOM 0 H VAL A 43 3.180 -4.316 1.169 1.00 0.00 H new ATOM 0 HA VAL A 43 5.972 -3.677 1.885 1.00 0.00 H new ATOM 0 HB VAL A 43 5.748 -4.641 -0.389 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.679 -3.307 -2.174 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.509 -3.871 -0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.061 -2.180 -0.943 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.005 -2.887 -1.576 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.556 -1.723 -0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.579 -3.124 0.091 1.00 0.00 H new ATOM 662 N TRP A 44 5.523 -1.147 1.589 1.00 0.00 N ATOM 663 CA TRP A 44 5.235 0.235 1.889 1.00 0.00 C ATOM 664 C TRP A 44 5.492 1.110 0.667 1.00 0.00 C ATOM 665 O TRP A 44 6.625 1.213 0.193 1.00 0.00 O ATOM 666 CB TRP A 44 6.094 0.698 3.061 1.00 0.00 C ATOM 667 CG TRP A 44 5.690 0.102 4.378 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.351 -0.862 5.084 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.527 0.432 5.146 1.00 0.00 C ATOM 670 NE1 TRP A 44 5.673 -1.146 6.247 1.00 0.00 N ATOM 671 CE2 TRP A 44 4.547 -0.369 6.303 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.470 1.326 4.963 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.555 -0.297 7.276 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.484 1.396 5.929 1.00 0.00 C ATOM 675 CH2 TRP A 44 2.532 0.586 7.071 1.00 0.00 C ATOM 0 H TRP A 44 6.508 -1.335 1.405 1.00 0.00 H new ATOM 0 HA TRP A 44 4.183 0.325 2.161 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.134 0.442 2.861 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.041 1.784 3.132 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.272 -1.333 4.774 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.962 -1.824 6.952 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.424 1.951 4.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.592 -0.916 8.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.663 2.086 5.801 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.744 0.661 7.805 1.00 0.00 H new ATOM 686 N LEU A 45 4.434 1.716 0.153 1.00 0.00 N ATOM 687 CA LEU A 45 4.535 2.577 -1.009 1.00 0.00 C ATOM 688 C LEU A 45 4.242 4.023 -0.630 1.00 0.00 C ATOM 689 O LEU A 45 3.680 4.288 0.430 1.00 0.00 O ATOM 690 CB LEU A 45 3.555 2.117 -2.086 1.00 0.00 C ATOM 691 CG LEU A 45 3.756 0.683 -2.588 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.685 0.316 -3.603 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.140 0.512 -3.198 1.00 0.00 C ATOM 0 H LEU A 45 3.490 1.625 0.527 1.00 0.00 H new ATOM 0 HA LEU A 45 5.552 2.516 -1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.542 2.208 -1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.631 2.795 -2.936 1.00 0.00 H new ATOM 0 HG LEU A 45 3.671 0.012 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.845 -0.706 -3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.702 0.393 -3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.739 0.998 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.260 -0.514 -3.547 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.255 1.197 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.898 0.730 -2.446 1.00 0.00 H new ATOM 705 N SER A 46 4.610 4.948 -1.501 1.00 0.00 N ATOM 706 CA SER A 46 4.376 6.360 -1.256 1.00 0.00 C ATOM 707 C SER A 46 3.941 7.057 -2.544 1.00 0.00 C ATOM 708 O SER A 46 4.597 6.932 -3.580 1.00 0.00 O ATOM 709 CB SER A 46 5.641 7.019 -0.685 1.00 0.00 C ATOM 710 OG SER A 46 5.396 8.361 -0.294 1.00 0.00 O ATOM 0 H SER A 46 5.073 4.745 -2.387 1.00 0.00 H new ATOM 0 HA SER A 46 3.575 6.460 -0.523 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.995 6.448 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.434 6.995 -1.432 1.00 0.00 H new ATOM 0 HG SER A 46 6.219 8.752 0.067 1.00 0.00 H new ATOM 716 N ILE A 47 2.830 7.778 -2.470 1.00 0.00 N ATOM 717 CA ILE A 47 2.291 8.491 -3.621 1.00 0.00 C ATOM 718 C ILE A 47 2.942 9.863 -3.772 1.00 0.00 C ATOM 719 O ILE A 47 2.978 10.648 -2.822 1.00 0.00 O ATOM 720 CB ILE A 47 0.761 8.664 -3.504 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.086 7.297 -3.425 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.216 9.465 -4.679 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.418 7.366 -3.270 1.00 0.00 C ATOM 0 H ILE A 47 2.280 7.885 -1.617 1.00 0.00 H new ATOM 0 HA ILE A 47 2.515 7.891 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 47 0.542 9.217 -2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.323 6.732 -4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.504 6.744 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.864 9.574 -4.575 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.681 10.451 -4.694 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.440 8.944 -5.610 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.825 6.356 -3.221 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.665 7.902 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.848 7.890 -4.124 1.00 0.00 H new ATOM 735 N PRO A 48 3.487 10.155 -4.966 1.00 0.00 N ATOM 736 CA PRO A 48 4.076 11.459 -5.273 1.00 0.00 C ATOM 737 C PRO A 48 3.021 12.565 -5.354 1.00 0.00 C ATOM 738 O PRO A 48 1.905 12.344 -5.832 1.00 0.00 O ATOM 739 CB PRO A 48 4.738 11.250 -6.645 1.00 0.00 C ATOM 740 CG PRO A 48 4.762 9.774 -6.854 1.00 0.00 C ATOM 741 CD PRO A 48 3.583 9.235 -6.102 1.00 0.00 C ATOM 0 HA PRO A 48 4.773 11.780 -4.498 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.174 11.749 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.746 11.665 -6.662 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.695 9.528 -7.914 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.692 9.342 -6.485 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.677 9.242 -6.708 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.743 8.206 -5.779 1.00 0.00 H new ATOM 749 N HIS A 49 3.391 13.755 -4.895 1.00 0.00 N ATOM 750 CA HIS A 49 2.480 14.900 -4.865 1.00 0.00 C ATOM 751 C HIS A 49 2.183 15.420 -6.269 1.00 0.00 C ATOM 752 O HIS A 49 1.066 15.863 -6.554 1.00 0.00 O ATOM 753 CB HIS A 49 3.069 16.036 -4.026 1.00 0.00 C ATOM 754 CG HIS A 49 2.918 15.862 -2.545 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.123 16.681 -1.775 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.478 14.974 -1.692 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.204 16.308 -0.514 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.019 15.273 -0.432 1.00 0.00 N ATOM 0 H HIS A 49 4.324 13.956 -4.535 1.00 0.00 H new ATOM 0 HA HIS A 49 1.549 14.555 -4.416 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.129 16.131 -4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.592 16.971 -4.319 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.159 14.178 -1.953 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.689 16.772 0.314 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.267 14.778 0.424 1.00 0.00 H new ATOM 767 N GLU A 50 3.184 15.369 -7.140 1.00 0.00 N ATOM 768 CA GLU A 50 3.058 15.923 -8.482 1.00 0.00 C ATOM 769 C GLU A 50 2.134 15.076 -9.357 1.00 0.00 C ATOM 770 O GLU A 50 1.576 15.571 -10.338 1.00 0.00 O ATOM 771 CB GLU A 50 4.432 16.082 -9.152 1.00 0.00 C ATOM 772 CG GLU A 50 5.344 14.867 -9.046 1.00 0.00 C ATOM 773 CD GLU A 50 6.107 14.817 -7.735 1.00 0.00 C ATOM 774 OE1 GLU A 50 5.583 14.251 -6.759 1.00 0.00 O ATOM 775 OE2 GLU A 50 7.236 15.344 -7.681 1.00 0.00 O ATOM 0 H GLU A 50 4.092 14.949 -6.941 1.00 0.00 H new ATOM 0 HA GLU A 50 2.611 16.911 -8.378 1.00 0.00 H new ATOM 0 HB2 GLU A 50 4.281 16.313 -10.206 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.939 16.938 -8.708 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.747 13.961 -9.149 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.053 14.877 -9.874 1.00 0.00 H new ATOM 782 N THR A 51 1.962 13.811 -8.997 1.00 0.00 N ATOM 783 CA THR A 51 1.072 12.931 -9.738 1.00 0.00 C ATOM 784 C THR A 51 -0.305 12.858 -9.079 1.00 0.00 C ATOM 785 O THR A 51 -1.321 13.172 -9.700 1.00 0.00 O ATOM 786 CB THR A 51 1.662 11.511 -9.867 1.00 0.00 C ATOM 787 OG1 THR A 51 2.016 11.002 -8.576 1.00 0.00 O ATOM 788 CG2 THR A 51 2.889 11.506 -10.770 1.00 0.00 C ATOM 0 H THR A 51 2.425 13.374 -8.200 1.00 0.00 H new ATOM 0 HA THR A 51 0.963 13.354 -10.737 1.00 0.00 H new ATOM 0 HB THR A 51 0.900 10.872 -10.313 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.618 10.115 -8.454 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.283 10.492 -10.842 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.611 11.859 -11.763 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.651 12.163 -10.351 1.00 0.00 H new ATOM 796 N GLY A 52 -0.332 12.454 -7.813 1.00 0.00 N ATOM 797 CA GLY A 52 -1.591 12.286 -7.108 1.00 0.00 C ATOM 798 C GLY A 52 -2.052 10.844 -7.134 1.00 0.00 C ATOM 799 O GLY A 52 -3.005 10.465 -6.449 1.00 0.00 O ATOM 0 H GLY A 52 0.498 12.239 -7.261 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.478 12.614 -6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.352 12.921 -7.563 1.00 0.00 H new ATOM 803 N PHE A 53 -1.353 10.039 -7.921 1.00 0.00 N ATOM 804 CA PHE A 53 -1.648 8.619 -8.045 1.00 0.00 C ATOM 805 C PHE A 53 -0.348 7.840 -8.169 1.00 0.00 C ATOM 806 O PHE A 53 0.706 8.427 -8.431 1.00 0.00 O ATOM 807 CB PHE A 53 -2.549 8.349 -9.260 1.00 0.00 C ATOM 808 CG PHE A 53 -1.956 8.762 -10.580 1.00 0.00 C ATOM 809 CD1 PHE A 53 -2.074 10.067 -11.028 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.287 7.842 -11.375 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.536 10.448 -12.240 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.747 8.218 -12.588 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.872 9.524 -13.021 1.00 0.00 C ATOM 0 H PHE A 53 -0.567 10.351 -8.491 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.182 8.293 -7.153 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.779 7.284 -9.297 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.494 8.874 -9.120 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.593 10.795 -10.422 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.188 6.820 -11.040 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.634 11.469 -12.578 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.228 7.493 -13.197 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.450 9.822 -13.970 1.00 0.00 H new ATOM 823 N VAL A 54 -0.414 6.530 -7.982 1.00 0.00 N ATOM 824 CA VAL A 54 0.776 5.698 -8.059 1.00 0.00 C ATOM 825 C VAL A 54 0.482 4.369 -8.759 1.00 0.00 C ATOM 826 O VAL A 54 -0.569 3.754 -8.548 1.00 0.00 O ATOM 827 CB VAL A 54 1.374 5.433 -6.653 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.403 4.648 -5.782 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.714 4.713 -6.759 1.00 0.00 C ATOM 0 H VAL A 54 -1.275 6.023 -7.777 1.00 0.00 H new ATOM 0 HA VAL A 54 1.510 6.247 -8.649 1.00 0.00 H new ATOM 0 HB VAL A 54 1.545 6.398 -6.176 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.849 4.477 -4.802 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.521 5.214 -5.666 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.185 3.690 -6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.113 4.538 -5.760 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.575 3.758 -7.266 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.413 5.327 -7.327 1.00 0.00 H new ATOM 839 N GLU A 55 1.406 3.959 -9.621 1.00 0.00 N ATOM 840 CA GLU A 55 1.353 2.656 -10.263 1.00 0.00 C ATOM 841 C GLU A 55 2.176 1.666 -9.448 1.00 0.00 C ATOM 842 O GLU A 55 3.372 1.875 -9.242 1.00 0.00 O ATOM 843 CB GLU A 55 1.919 2.749 -11.682 1.00 0.00 C ATOM 844 CG GLU A 55 1.065 3.562 -12.639 1.00 0.00 C ATOM 845 CD GLU A 55 0.104 2.706 -13.435 1.00 0.00 C ATOM 846 OE1 GLU A 55 -0.967 2.350 -12.910 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.412 2.399 -14.605 1.00 0.00 O ATOM 0 H GLU A 55 2.212 4.522 -9.893 1.00 0.00 H new ATOM 0 HA GLU A 55 0.318 2.320 -10.317 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.915 3.190 -11.636 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.035 1.742 -12.082 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.501 4.305 -12.075 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.714 4.107 -13.325 1.00 0.00 H new ATOM 854 N CYS A 56 1.542 0.605 -8.967 1.00 0.00 N ATOM 855 CA CYS A 56 2.238 -0.384 -8.150 1.00 0.00 C ATOM 856 C CYS A 56 3.269 -1.135 -8.984 1.00 0.00 C ATOM 857 O CYS A 56 2.925 -2.026 -9.760 1.00 0.00 O ATOM 858 CB CYS A 56 1.252 -1.377 -7.529 1.00 0.00 C ATOM 859 SG CYS A 56 1.996 -2.538 -6.360 1.00 0.00 S ATOM 0 H CYS A 56 0.554 0.406 -9.126 1.00 0.00 H new ATOM 0 HA CYS A 56 2.747 0.147 -7.346 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.467 -0.819 -7.018 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.773 -1.942 -8.328 1.00 0.00 H new ATOM 0 HG CYS A 56 1.158 -2.779 -5.396 1.00 0.00 H new ATOM 865 N GLY A 57 4.536 -0.770 -8.816 1.00 0.00 N ATOM 866 CA GLY A 57 5.613 -1.436 -9.527 1.00 0.00 C ATOM 867 C GLY A 57 6.005 -2.735 -8.857 1.00 0.00 C ATOM 868 O GLY A 57 7.186 -3.026 -8.676 1.00 0.00 O ATOM 0 H GLY A 57 4.838 -0.019 -8.195 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.304 -1.634 -10.553 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.479 -0.776 -9.577 1.00 0.00 H new ATOM 872 N TYR A 58 5.001 -3.506 -8.476 1.00 0.00 N ATOM 873 CA TYR A 58 5.211 -4.782 -7.810 1.00 0.00 C ATOM 874 C TYR A 58 4.028 -5.697 -8.096 1.00 0.00 C ATOM 875 O TYR A 58 4.194 -6.851 -8.495 1.00 0.00 O ATOM 876 CB TYR A 58 5.358 -4.576 -6.300 1.00 0.00 C ATOM 877 CG TYR A 58 6.288 -5.564 -5.634 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.962 -6.911 -5.539 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.503 -5.146 -5.112 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.818 -7.810 -4.934 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.367 -6.039 -4.506 1.00 0.00 C ATOM 882 CZ TYR A 58 8.018 -7.369 -4.419 1.00 0.00 C ATOM 883 OH TYR A 58 8.876 -8.265 -3.822 1.00 0.00 O ATOM 0 H TYR A 58 4.020 -3.267 -8.619 1.00 0.00 H new ATOM 0 HA TYR A 58 6.126 -5.238 -8.188 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.724 -3.566 -6.115 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.374 -4.648 -5.836 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.024 -7.261 -5.945 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.779 -4.104 -5.180 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.548 -8.854 -4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.309 -5.696 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 58 9.678 -7.794 -3.513 1.00 0.00 H new ATOM 893 N CYS A 59 2.826 -5.168 -7.897 1.00 0.00 N ATOM 894 CA CYS A 59 1.614 -5.908 -8.183 1.00 0.00 C ATOM 895 C CYS A 59 1.111 -5.570 -9.584 1.00 0.00 C ATOM 896 O CYS A 59 1.513 -6.207 -10.559 1.00 0.00 O ATOM 897 CB CYS A 59 0.551 -5.612 -7.114 1.00 0.00 C ATOM 898 SG CYS A 59 -1.072 -6.344 -7.431 1.00 0.00 S ATOM 0 H CYS A 59 2.670 -4.226 -7.537 1.00 0.00 H new ATOM 0 HA CYS A 59 1.827 -6.977 -8.155 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.914 -5.972 -6.152 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.435 -4.532 -7.027 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.613 -6.705 -6.305 1.00 0.00 H new ATOM 904 N ASP A 60 0.280 -4.538 -9.678 1.00 0.00 N ATOM 905 CA ASP A 60 -0.303 -4.101 -10.946 1.00 0.00 C ATOM 906 C ASP A 60 -1.342 -3.025 -10.681 1.00 0.00 C ATOM 907 O ASP A 60 -1.537 -2.119 -11.489 1.00 0.00 O ATOM 908 CB ASP A 60 -0.957 -5.269 -11.698 1.00 0.00 C ATOM 909 CG ASP A 60 -1.454 -4.878 -13.077 1.00 0.00 C ATOM 910 OD1 ASP A 60 -0.630 -4.448 -13.910 1.00 0.00 O ATOM 911 OD2 ASP A 60 -2.662 -5.037 -13.344 1.00 0.00 O ATOM 0 H ASP A 60 -0.010 -3.978 -8.876 1.00 0.00 H new ATOM 0 HA ASP A 60 0.499 -3.705 -11.568 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -0.237 -6.082 -11.794 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.792 -5.651 -11.111 1.00 0.00 H new ATOM 916 N ARG A 61 -1.997 -3.145 -9.526 1.00 0.00 N ATOM 917 CA ARG A 61 -3.012 -2.196 -9.077 1.00 0.00 C ATOM 918 C ARG A 61 -2.518 -0.751 -9.117 1.00 0.00 C ATOM 919 O ARG A 61 -1.350 -0.469 -8.845 1.00 0.00 O ATOM 920 CB ARG A 61 -3.425 -2.522 -7.642 1.00 0.00 C ATOM 921 CG ARG A 61 -4.372 -3.700 -7.493 1.00 0.00 C ATOM 922 CD ARG A 61 -4.573 -4.022 -6.021 1.00 0.00 C ATOM 923 NE ARG A 61 -5.815 -4.740 -5.753 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.553 -4.544 -4.662 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.178 -3.651 -3.748 1.00 0.00 N ATOM 926 NH2 ARG A 61 -7.662 -5.246 -4.483 1.00 0.00 N ATOM 0 H ARG A 61 -1.836 -3.910 -8.871 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.856 -2.289 -9.760 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.526 -2.723 -7.059 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -3.896 -1.640 -7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.330 -3.468 -7.957 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.969 -4.569 -8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.732 -4.620 -5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.567 -3.094 -5.449 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.134 -5.427 -6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.322 -3.113 -3.882 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.747 -3.505 -2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.948 -5.934 -5.180 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.230 -5.099 -3.649 1.00 0.00 H new ATOM 940 N ARG A 62 -3.424 0.156 -9.446 1.00 0.00 N ATOM 941 CA ARG A 62 -3.152 1.579 -9.364 1.00 0.00 C ATOM 942 C ARG A 62 -3.860 2.149 -8.140 1.00 0.00 C ATOM 943 O ARG A 62 -4.961 1.714 -7.796 1.00 0.00 O ATOM 944 CB ARG A 62 -3.618 2.294 -10.640 1.00 0.00 C ATOM 945 CG ARG A 62 -3.430 3.804 -10.596 1.00 0.00 C ATOM 946 CD ARG A 62 -3.834 4.460 -11.907 1.00 0.00 C ATOM 947 NE ARG A 62 -2.927 4.105 -13.000 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.906 4.713 -14.186 1.00 0.00 C ATOM 949 NH1 ARG A 62 -3.752 5.705 -14.445 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.040 4.319 -15.114 1.00 0.00 N ATOM 0 H ARG A 62 -4.362 -0.073 -9.775 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.078 1.738 -9.269 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.070 1.893 -11.492 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.672 2.072 -10.806 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.024 4.221 -9.782 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.387 4.035 -10.380 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.849 4.158 -12.166 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.845 5.543 -11.782 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.268 3.342 -12.844 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.421 6.004 -13.735 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.733 6.168 -15.354 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.395 3.554 -14.917 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.021 4.782 -16.023 1.00 0.00 H new ATOM 964 N TYR A 63 -3.219 3.085 -7.457 1.00 0.00 N ATOM 965 CA TYR A 63 -3.812 3.700 -6.280 1.00 0.00 C ATOM 966 C TYR A 63 -3.845 5.215 -6.425 1.00 0.00 C ATOM 967 O TYR A 63 -2.934 5.813 -7.003 1.00 0.00 O ATOM 968 CB TYR A 63 -3.040 3.306 -5.019 1.00 0.00 C ATOM 969 CG TYR A 63 -3.185 1.843 -4.651 1.00 0.00 C ATOM 970 CD1 TYR A 63 -4.296 1.395 -3.949 1.00 0.00 C ATOM 971 CD2 TYR A 63 -2.219 0.911 -5.010 1.00 0.00 C ATOM 972 CE1 TYR A 63 -4.441 0.061 -3.617 1.00 0.00 C ATOM 973 CE2 TYR A 63 -2.358 -0.424 -4.678 1.00 0.00 C ATOM 974 CZ TYR A 63 -3.472 -0.843 -3.983 1.00 0.00 C ATOM 975 OH TYR A 63 -3.621 -2.173 -3.658 1.00 0.00 O ATOM 0 H TYR A 63 -2.291 3.434 -7.697 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.836 3.338 -6.188 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.984 3.533 -5.164 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.386 3.918 -4.186 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.060 2.101 -3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.346 1.234 -5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.313 -0.270 -3.072 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.597 -1.136 -4.962 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.850 -2.679 -3.990 1.00 0.00 H new ATOM 985 N ILE A 64 -4.900 5.828 -5.907 1.00 0.00 N ATOM 986 CA ILE A 64 -5.071 7.271 -5.988 1.00 0.00 C ATOM 987 C ILE A 64 -5.384 7.846 -4.611 1.00 0.00 C ATOM 988 O ILE A 64 -6.176 7.275 -3.857 1.00 0.00 O ATOM 989 CB ILE A 64 -6.206 7.644 -6.974 1.00 0.00 C ATOM 990 CG1 ILE A 64 -5.828 7.250 -8.408 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.526 9.130 -6.899 1.00 0.00 C ATOM 992 CD1 ILE A 64 -6.909 7.545 -9.431 1.00 0.00 C ATOM 0 H ILE A 64 -5.656 5.344 -5.423 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.137 7.696 -6.355 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.098 7.088 -6.685 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -4.918 7.779 -8.692 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.598 6.185 -8.433 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.326 9.366 -7.601 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -6.844 9.383 -5.888 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -5.637 9.707 -7.155 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.567 7.239 -10.420 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -7.814 6.995 -9.173 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -7.123 8.614 -9.436 1.00 0.00 H new ATOM 1004 N HIS A 65 -4.754 8.969 -4.279 1.00 0.00 N ATOM 1005 CA HIS A 65 -4.992 9.621 -3.002 1.00 0.00 C ATOM 1006 C HIS A 65 -6.383 10.250 -2.981 1.00 0.00 C ATOM 1007 O HIS A 65 -6.873 10.732 -4.006 1.00 0.00 O ATOM 1008 CB HIS A 65 -3.918 10.680 -2.728 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.052 11.337 -1.383 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -4.552 12.611 -1.255 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.751 10.856 -0.151 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.546 12.874 0.040 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.070 11.843 0.751 1.00 0.00 N ATOM 0 H HIS A 65 -4.077 9.443 -4.877 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.938 8.870 -2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.935 10.216 -2.800 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.967 11.445 -3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.340 9.884 0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.883 13.805 0.472 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.965 11.799 1.765 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.006 10.237 -1.808 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.368 10.718 -1.627 1.00 0.00 C ATOM 1023 C GLU A 66 -8.572 12.132 -2.172 1.00 0.00 C ATOM 1024 O GLU A 66 -9.645 12.452 -2.662 1.00 0.00 O ATOM 1025 CB GLU A 66 -8.741 10.685 -0.146 1.00 0.00 C ATOM 1026 CG GLU A 66 -7.922 11.635 0.714 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.354 11.632 2.161 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.459 12.125 2.459 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -7.584 11.142 3.009 1.00 0.00 O ATOM 0 H GLU A 66 -6.576 9.890 -0.951 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.017 10.052 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.797 10.934 -0.041 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.614 9.669 0.229 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.870 11.358 0.653 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.009 12.646 0.315 1.00 0.00 H new ATOM 1036 N SER A 67 -7.548 12.976 -2.095 1.00 0.00 N ATOM 1037 CA SER A 67 -7.674 14.359 -2.541 1.00 0.00 C ATOM 1038 C SER A 67 -7.924 14.416 -4.048 1.00 0.00 C ATOM 1039 O SER A 67 -8.700 15.241 -4.535 1.00 0.00 O ATOM 1040 CB SER A 67 -6.411 15.148 -2.176 1.00 0.00 C ATOM 1041 OG SER A 67 -6.550 16.522 -2.487 1.00 0.00 O ATOM 0 H SER A 67 -6.628 12.729 -1.731 1.00 0.00 H new ATOM 0 HA SER A 67 -8.527 14.812 -2.036 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.204 15.034 -1.112 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.556 14.737 -2.713 1.00 0.00 H new ATOM 0 HG SER A 67 -5.729 16.998 -2.241 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.291 13.503 -4.771 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.388 13.466 -6.223 1.00 0.00 C ATOM 1049 C PHE A 68 -8.673 12.753 -6.648 1.00 0.00 C ATOM 1050 O PHE A 68 -9.106 12.848 -7.796 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.157 12.753 -6.798 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.976 12.912 -8.285 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.463 14.090 -8.806 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -6.308 11.886 -9.156 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -5.286 14.243 -10.167 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -6.133 12.032 -10.519 1.00 0.00 C ATOM 1057 CZ PHE A 68 -5.621 13.212 -11.024 1.00 0.00 C ATOM 0 H PHE A 68 -6.701 12.773 -4.372 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.421 14.484 -6.611 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.267 13.131 -6.295 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.228 11.690 -6.566 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.199 14.898 -8.139 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.708 10.962 -8.765 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.887 15.166 -10.561 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.396 11.226 -11.188 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.483 13.328 -12.089 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.283 12.050 -5.700 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.507 11.301 -5.963 1.00 0.00 C ATOM 1069 C ALA A 69 -11.745 12.068 -5.502 1.00 0.00 C ATOM 1070 O ALA A 69 -12.779 12.040 -6.167 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.445 9.944 -5.285 1.00 0.00 C ATOM 0 H ALA A 69 -8.948 11.983 -4.739 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.588 11.160 -7.041 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.364 9.394 -5.488 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.593 9.383 -5.670 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.333 10.080 -4.209 1.00 0.00 H new