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 -99:sc= 1.07 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.889! C(o=0.18!,f=-10!) USER MOD Set 1.3: A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 8:sc= 1.24 USER MOD Single : A 26 THR OG1 : rot 117:sc= 0.401 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 19:sc= 0.492 USER MOD Single : A 49 HIS : no HD1:sc=-0.00209 X(o=-0.0021,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.56! USER MOD Single : A 56 CYS SG : rot 146:sc= -0.402 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot -39:sc= -1.23 USER MOD Single : A 65 HIS : no HD1:sc= 0.0807 K(o=0.081,f=-4.6!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -9.075 1.682 -6.284 1.00 0.00 N ATOM 352 CA VAL A 22 -9.058 1.848 -4.839 1.00 0.00 C ATOM 353 C VAL A 22 -8.597 3.249 -4.461 1.00 0.00 C ATOM 354 O VAL A 22 -7.533 3.704 -4.890 1.00 0.00 O ATOM 355 CB VAL A 22 -8.134 0.810 -4.161 1.00 0.00 C ATOM 356 CG1 VAL A 22 -8.160 0.962 -2.645 1.00 0.00 C ATOM 357 CG2 VAL A 22 -8.516 -0.608 -4.564 1.00 0.00 C ATOM 0 HA VAL A 22 -10.078 1.693 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.117 0.998 -4.504 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.502 0.220 -2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.820 1.961 -2.374 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.177 0.814 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.850 -1.318 -4.073 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.544 -0.807 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.427 -0.715 -5.645 1.00 0.00 H new ATOM 367 N VAL A 23 -9.417 3.932 -3.678 1.00 0.00 N ATOM 368 CA VAL A 23 -9.069 5.251 -3.167 1.00 0.00 C ATOM 369 C VAL A 23 -8.392 5.121 -1.807 1.00 0.00 C ATOM 370 O VAL A 23 -8.874 4.404 -0.929 1.00 0.00 O ATOM 371 CB VAL A 23 -10.318 6.153 -3.037 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.943 7.550 -2.555 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.064 6.237 -4.360 1.00 0.00 C ATOM 0 H VAL A 23 -10.332 3.594 -3.381 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.384 5.714 -3.877 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.975 5.701 -2.294 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.842 8.160 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.462 7.481 -1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.257 8.008 -3.267 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.939 6.877 -4.244 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.407 6.655 -5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.382 5.239 -4.663 1.00 0.00 H new ATOM 383 N VAL A 24 -7.271 5.806 -1.643 1.00 0.00 N ATOM 384 CA VAL A 24 -6.499 5.731 -0.409 1.00 0.00 C ATOM 385 C VAL A 24 -6.426 7.085 0.286 1.00 0.00 C ATOM 386 O VAL A 24 -6.382 8.135 -0.356 1.00 0.00 O ATOM 387 CB VAL A 24 -5.071 5.199 -0.661 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.109 3.717 -1.023 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.377 6.007 -1.750 1.00 0.00 C ATOM 0 H VAL A 24 -6.873 6.423 -2.351 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.020 5.030 0.243 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.496 5.311 0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.094 3.359 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.557 3.154 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.703 3.578 -1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.373 5.614 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.947 5.934 -2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.314 7.051 -1.444 1.00 0.00 H new ATOM 399 N SER A 25 -6.410 7.046 1.607 1.00 0.00 N ATOM 400 CA SER A 25 -6.375 8.256 2.413 1.00 0.00 C ATOM 401 C SER A 25 -4.979 8.448 3.003 1.00 0.00 C ATOM 402 O SER A 25 -4.706 9.420 3.709 1.00 0.00 O ATOM 403 CB SER A 25 -7.433 8.173 3.527 1.00 0.00 C ATOM 404 OG SER A 25 -7.524 9.385 4.263 1.00 0.00 O ATOM 0 H SER A 25 -6.421 6.182 2.149 1.00 0.00 H new ATOM 0 HA SER A 25 -6.604 9.116 1.784 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.404 7.941 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.184 7.355 4.204 1.00 0.00 H new ATOM 0 HG SER A 25 -6.973 10.071 3.832 1.00 0.00 H new ATOM 410 N THR A 26 -4.094 7.514 2.699 1.00 0.00 N ATOM 411 CA THR A 26 -2.745 7.541 3.234 1.00 0.00 C ATOM 412 C THR A 26 -1.722 7.892 2.157 1.00 0.00 C ATOM 413 O THR A 26 -1.749 7.334 1.061 1.00 0.00 O ATOM 414 CB THR A 26 -2.387 6.186 3.876 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.763 5.111 3.000 1.00 0.00 O ATOM 416 CG2 THR A 26 -3.083 6.023 5.220 1.00 0.00 C ATOM 0 H THR A 26 -4.287 6.725 2.082 1.00 0.00 H new ATOM 0 HA THR A 26 -2.714 8.317 3.999 1.00 0.00 H new ATOM 0 HB THR A 26 -1.309 6.159 4.038 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.963 4.614 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.815 5.060 5.654 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.770 6.823 5.891 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.163 6.070 5.079 1.00 0.00 H new ATOM 424 N TRP A 27 -0.839 8.843 2.466 1.00 0.00 N ATOM 425 CA TRP A 27 0.261 9.191 1.573 1.00 0.00 C ATOM 426 C TRP A 27 1.237 8.029 1.450 1.00 0.00 C ATOM 427 O TRP A 27 1.998 7.939 0.489 1.00 0.00 O ATOM 428 CB TRP A 27 0.994 10.438 2.073 1.00 0.00 C ATOM 429 CG TRP A 27 0.223 11.708 1.886 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.326 12.485 2.864 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.086 12.348 0.643 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.953 13.573 2.307 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.819 13.512 0.945 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.190 12.054 -0.696 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.281 14.378 -0.043 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.270 12.915 -1.675 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.997 14.067 -1.345 1.00 0.00 C ATOM 0 H TRP A 27 -0.867 9.385 3.330 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.158 9.405 0.590 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.221 10.314 3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.947 10.522 1.550 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.275 12.275 3.922 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.439 14.306 2.823 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.752 11.171 -0.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.844 15.264 0.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.066 12.696 -2.713 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.339 14.721 -2.133 1.00 0.00 H new ATOM 448 N LYS A 28 1.228 7.160 2.451 1.00 0.00 N ATOM 449 CA LYS A 28 1.979 5.921 2.399 1.00 0.00 C ATOM 450 C LYS A 28 1.011 4.757 2.230 1.00 0.00 C ATOM 451 O LYS A 28 0.071 4.602 3.011 1.00 0.00 O ATOM 452 CB LYS A 28 2.836 5.746 3.660 1.00 0.00 C ATOM 453 CG LYS A 28 2.074 5.927 4.964 1.00 0.00 C ATOM 454 CD LYS A 28 2.944 5.594 6.169 1.00 0.00 C ATOM 455 CE LYS A 28 4.190 6.469 6.236 1.00 0.00 C ATOM 456 NZ LYS A 28 5.034 6.145 7.417 1.00 0.00 N ATOM 0 H LYS A 28 0.703 7.296 3.315 1.00 0.00 H new ATOM 0 HA LYS A 28 2.658 5.948 1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.281 4.751 3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.657 6.463 3.630 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.722 6.956 5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.192 5.287 4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.362 5.722 7.082 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.240 4.546 6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.775 6.338 5.325 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.895 7.518 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.871 6.762 7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.485 6.294 8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.337 5.152 7.365 1.00 0.00 H new ATOM 470 N VAL A 29 1.220 3.965 1.198 1.00 0.00 N ATOM 471 CA VAL A 29 0.317 2.879 0.885 1.00 0.00 C ATOM 472 C VAL A 29 0.978 1.534 1.135 1.00 0.00 C ATOM 473 O VAL A 29 2.081 1.268 0.652 1.00 0.00 O ATOM 474 CB VAL A 29 -0.182 2.962 -0.574 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.145 4.123 -0.739 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.978 3.089 -1.549 1.00 0.00 C ATOM 0 H VAL A 29 2.011 4.055 0.560 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.545 2.974 1.545 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.708 2.035 -0.801 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.487 4.168 -1.773 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.001 3.982 -0.079 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.639 5.054 -0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.593 3.145 -2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.544 3.993 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.629 2.220 -1.455 1.00 0.00 H new ATOM 486 N ALA A 30 0.310 0.701 1.911 1.00 0.00 N ATOM 487 CA ALA A 30 0.802 -0.630 2.198 1.00 0.00 C ATOM 488 C ALA A 30 0.189 -1.620 1.227 1.00 0.00 C ATOM 489 O ALA A 30 -0.967 -2.022 1.374 1.00 0.00 O ATOM 490 CB ALA A 30 0.488 -1.016 3.637 1.00 0.00 C ATOM 0 H ALA A 30 -0.580 0.926 2.355 1.00 0.00 H new ATOM 0 HA ALA A 30 1.885 -0.645 2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.865 -2.019 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.965 -0.309 4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.591 -0.997 3.792 1.00 0.00 H new ATOM 496 N CYS A 31 0.947 -1.982 0.210 1.00 0.00 N ATOM 497 CA CYS A 31 0.452 -2.905 -0.786 1.00 0.00 C ATOM 498 C CYS A 31 0.703 -4.324 -0.343 1.00 0.00 C ATOM 499 O CYS A 31 1.823 -4.698 0.007 1.00 0.00 O ATOM 500 CB CYS A 31 1.097 -2.653 -2.140 1.00 0.00 C ATOM 501 SG CYS A 31 0.318 -3.543 -3.508 1.00 0.00 S ATOM 0 H CYS A 31 1.900 -1.653 0.054 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.621 -2.747 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.066 -1.584 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.148 -2.937 -2.088 1.00 0.00 H new ATOM 0 HG CYS A 31 1.008 -4.611 -3.780 1.00 0.00 H new ATOM 507 N ASP A 32 -0.354 -5.098 -0.349 1.00 0.00 N ATOM 508 CA ASP A 32 -0.299 -6.481 0.102 1.00 0.00 C ATOM 509 C ASP A 32 -0.725 -7.395 -1.037 1.00 0.00 C ATOM 510 O ASP A 32 -0.839 -8.611 -0.888 1.00 0.00 O ATOM 511 CB ASP A 32 -1.224 -6.657 1.315 1.00 0.00 C ATOM 512 CG ASP A 32 -0.875 -7.850 2.183 1.00 0.00 C ATOM 513 OD1 ASP A 32 -0.075 -7.685 3.131 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.423 -8.942 1.956 1.00 0.00 O ATOM 0 H ASP A 32 -1.276 -4.796 -0.664 1.00 0.00 H new ATOM 0 HA ASP A 32 0.717 -6.740 0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.186 -5.753 1.923 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.251 -6.762 0.965 1.00 0.00 H new ATOM 519 N GLY A 33 -0.948 -6.790 -2.195 1.00 0.00 N ATOM 520 CA GLY A 33 -1.388 -7.536 -3.352 1.00 0.00 C ATOM 521 C GLY A 33 -2.893 -7.589 -3.467 1.00 0.00 C ATOM 522 O GLY A 33 -3.468 -7.150 -4.461 1.00 0.00 O ATOM 0 H GLY A 33 -0.831 -5.789 -2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.974 -7.082 -4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.995 -8.551 -3.297 1.00 0.00 H new ATOM 591 N HIS A 40 1.061 -10.359 -2.330 1.00 0.00 N ATOM 592 CA HIS A 40 2.491 -10.505 -2.099 1.00 0.00 C ATOM 593 C HIS A 40 2.846 -10.000 -0.703 1.00 0.00 C ATOM 594 O HIS A 40 1.998 -9.418 -0.028 1.00 0.00 O ATOM 595 CB HIS A 40 3.281 -9.721 -3.161 1.00 0.00 C ATOM 596 CG HIS A 40 2.887 -8.275 -3.278 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.256 -7.295 -2.383 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.118 -7.658 -4.207 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.715 -6.141 -2.787 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.015 -6.307 -3.891 1.00 0.00 N ATOM 0 HA HIS A 40 2.756 -11.560 -2.173 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.343 -9.779 -2.924 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.144 -10.203 -4.129 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.840 -7.427 -1.557 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.658 -8.139 -5.058 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.836 -5.197 -2.276 1.00 0.00 H new ATOM 608 N PRO A 41 4.090 -10.236 -0.237 1.00 0.00 N ATOM 609 CA PRO A 41 4.588 -9.632 1.002 1.00 0.00 C ATOM 610 C PRO A 41 4.360 -8.126 1.003 1.00 0.00 C ATOM 611 O PRO A 41 4.625 -7.453 0.004 1.00 0.00 O ATOM 612 CB PRO A 41 6.082 -9.955 0.980 1.00 0.00 C ATOM 613 CG PRO A 41 6.180 -11.207 0.180 1.00 0.00 C ATOM 614 CD PRO A 41 5.096 -11.119 -0.858 1.00 0.00 C ATOM 0 HA PRO A 41 4.083 -10.010 1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.656 -9.148 0.526 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.473 -10.096 1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.161 -11.297 -0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.046 -12.085 0.811 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.470 -10.704 -1.794 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.681 -12.100 -1.088 1.00 0.00 H new ATOM 622 N ARG A 42 3.856 -7.612 2.116 1.00 0.00 N ATOM 623 CA ARG A 42 3.424 -6.225 2.195 1.00 0.00 C ATOM 624 C ARG A 42 4.596 -5.265 2.031 1.00 0.00 C ATOM 625 O ARG A 42 5.629 -5.402 2.689 1.00 0.00 O ATOM 626 CB ARG A 42 2.710 -5.972 3.526 1.00 0.00 C ATOM 627 CG ARG A 42 2.013 -4.625 3.590 1.00 0.00 C ATOM 628 CD ARG A 42 1.075 -4.536 4.779 1.00 0.00 C ATOM 629 NE ARG A 42 1.779 -4.441 6.054 1.00 0.00 N ATOM 630 CZ ARG A 42 1.211 -4.705 7.229 1.00 0.00 C ATOM 631 NH1 ARG A 42 0.003 -5.262 7.278 1.00 0.00 N ATOM 632 NH2 ARG A 42 1.864 -4.464 8.355 1.00 0.00 N ATOM 0 H ARG A 42 3.736 -8.139 2.981 1.00 0.00 H new ATOM 0 HA ARG A 42 2.729 -6.042 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.976 -6.761 3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.436 -6.036 4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.758 -3.832 3.654 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.452 -4.461 2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.429 -3.666 4.661 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.429 -5.414 4.792 1.00 0.00 H new ATOM 0 HE ARG A 42 2.759 -4.157 6.044 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.490 -5.488 6.414 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.430 -5.463 8.180 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.806 -4.074 8.325 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.425 -4.668 9.253 1.00 0.00 H new ATOM 646 N VAL A 43 4.425 -4.305 1.133 1.00 0.00 N ATOM 647 CA VAL A 43 5.431 -3.280 0.888 1.00 0.00 C ATOM 648 C VAL A 43 4.837 -1.909 1.173 1.00 0.00 C ATOM 649 O VAL A 43 3.636 -1.706 1.015 1.00 0.00 O ATOM 650 CB VAL A 43 5.936 -3.296 -0.566 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.260 -2.566 -0.689 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.054 -4.715 -1.090 1.00 0.00 C ATOM 0 H VAL A 43 3.589 -4.214 0.556 1.00 0.00 H new ATOM 0 HA VAL A 43 6.273 -3.490 1.547 1.00 0.00 H new ATOM 0 HB VAL A 43 5.201 -2.772 -1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.595 -2.592 -1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.135 -1.530 -0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.003 -3.051 -0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.413 -4.694 -2.119 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.757 -5.274 -0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.077 -5.198 -1.056 1.00 0.00 H new ATOM 662 N TRP A 44 5.676 -0.983 1.587 1.00 0.00 N ATOM 663 CA TRP A 44 5.242 0.358 1.924 1.00 0.00 C ATOM 664 C TRP A 44 5.731 1.359 0.886 1.00 0.00 C ATOM 665 O TRP A 44 6.928 1.649 0.799 1.00 0.00 O ATOM 666 CB TRP A 44 5.759 0.734 3.312 1.00 0.00 C ATOM 667 CG TRP A 44 5.038 0.039 4.424 1.00 0.00 C ATOM 668 CD1 TRP A 44 5.374 -1.148 5.004 1.00 0.00 C ATOM 669 CD2 TRP A 44 3.849 0.487 5.080 1.00 0.00 C ATOM 670 NE1 TRP A 44 4.469 -1.464 5.989 1.00 0.00 N ATOM 671 CE2 TRP A 44 3.521 -0.475 6.052 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.034 1.611 4.939 1.00 0.00 C ATOM 673 CZ2 TRP A 44 2.405 -0.344 6.879 1.00 0.00 C ATOM 674 CZ3 TRP A 44 1.931 1.740 5.758 1.00 0.00 C ATOM 675 CH2 TRP A 44 1.625 0.770 6.718 1.00 0.00 C ATOM 0 H TRP A 44 6.678 -1.138 1.700 1.00 0.00 H new ATOM 0 HA TRP A 44 4.152 0.383 1.931 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.821 0.496 3.373 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.666 1.812 3.446 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.226 -1.752 4.730 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.498 -2.297 6.577 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.263 2.367 4.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.165 -1.093 7.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.293 2.605 5.656 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.756 0.902 7.345 1.00 0.00 H new ATOM 686 N LEU A 45 4.801 1.861 0.086 1.00 0.00 N ATOM 687 CA LEU A 45 5.101 2.851 -0.935 1.00 0.00 C ATOM 688 C LEU A 45 4.574 4.210 -0.499 1.00 0.00 C ATOM 689 O LEU A 45 3.850 4.307 0.487 1.00 0.00 O ATOM 690 CB LEU A 45 4.446 2.435 -2.257 1.00 0.00 C ATOM 691 CG LEU A 45 4.925 1.103 -2.841 1.00 0.00 C ATOM 692 CD1 LEU A 45 4.025 0.674 -3.982 1.00 0.00 C ATOM 693 CD2 LEU A 45 6.360 1.211 -3.330 1.00 0.00 C ATOM 0 H LEU A 45 3.818 1.593 0.128 1.00 0.00 H new ATOM 0 HA LEU A 45 6.180 2.916 -1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.368 2.379 -2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.624 3.219 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 45 4.882 0.353 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.378 -0.274 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.005 0.555 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.044 1.432 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.678 0.252 -3.740 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.424 1.976 -4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.009 1.482 -2.497 1.00 0.00 H new ATOM 705 N SER A 46 4.935 5.255 -1.218 1.00 0.00 N ATOM 706 CA SER A 46 4.422 6.579 -0.926 1.00 0.00 C ATOM 707 C SER A 46 3.950 7.254 -2.204 1.00 0.00 C ATOM 708 O SER A 46 4.578 7.125 -3.260 1.00 0.00 O ATOM 709 CB SER A 46 5.484 7.429 -0.224 1.00 0.00 C ATOM 710 OG SER A 46 4.912 8.599 0.350 1.00 0.00 O ATOM 0 H SER A 46 5.580 5.213 -2.007 1.00 0.00 H new ATOM 0 HA SER A 46 3.571 6.480 -0.252 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.969 6.839 0.554 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.257 7.712 -0.938 1.00 0.00 H new ATOM 0 HG SER A 46 3.943 8.481 0.437 1.00 0.00 H new ATOM 716 N ILE A 47 2.841 7.969 -2.096 1.00 0.00 N ATOM 717 CA ILE A 47 2.234 8.636 -3.234 1.00 0.00 C ATOM 718 C ILE A 47 2.911 9.975 -3.507 1.00 0.00 C ATOM 719 O ILE A 47 3.087 10.789 -2.598 1.00 0.00 O ATOM 720 CB ILE A 47 0.721 8.859 -3.001 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.030 7.525 -2.724 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.081 9.546 -4.201 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.446 7.659 -2.429 1.00 0.00 C ATOM 0 H ILE A 47 2.338 8.102 -1.218 1.00 0.00 H new ATOM 0 HA ILE A 47 2.367 7.990 -4.101 1.00 0.00 H new ATOM 0 HB ILE A 47 0.600 9.508 -2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.162 6.871 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.519 7.041 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.983 9.691 -4.012 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.556 10.513 -4.363 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.211 8.925 -5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.871 6.673 -2.242 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.586 8.287 -1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.948 8.114 -3.283 1.00 0.00 H new ATOM 735 N PRO A 48 3.335 10.205 -4.758 1.00 0.00 N ATOM 736 CA PRO A 48 3.890 11.492 -5.176 1.00 0.00 C ATOM 737 C PRO A 48 2.842 12.602 -5.042 1.00 0.00 C ATOM 738 O PRO A 48 1.656 12.387 -5.305 1.00 0.00 O ATOM 739 CB PRO A 48 4.291 11.259 -6.639 1.00 0.00 C ATOM 740 CG PRO A 48 4.344 9.779 -6.798 1.00 0.00 C ATOM 741 CD PRO A 48 3.313 9.233 -5.860 1.00 0.00 C ATOM 0 HA PRO A 48 4.734 11.815 -4.566 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.566 11.703 -7.321 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.257 11.714 -6.860 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.131 9.488 -7.827 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.335 9.395 -6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.330 9.173 -6.328 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.566 8.229 -5.520 1.00 0.00 H new ATOM 749 N HIS A 49 3.280 13.791 -4.641 1.00 0.00 N ATOM 750 CA HIS A 49 2.358 14.822 -4.163 1.00 0.00 C ATOM 751 C HIS A 49 1.856 15.740 -5.275 1.00 0.00 C ATOM 752 O HIS A 49 1.064 16.647 -5.021 1.00 0.00 O ATOM 753 CB HIS A 49 3.018 15.658 -3.063 1.00 0.00 C ATOM 754 CG HIS A 49 3.305 14.897 -1.805 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.633 15.115 -0.624 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.208 13.918 -1.546 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.107 14.306 0.309 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.063 13.567 -0.227 1.00 0.00 N ATOM 0 H HIS A 49 4.262 14.066 -4.636 1.00 0.00 H new ATOM 0 HA HIS A 49 1.490 14.297 -3.764 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.951 16.071 -3.446 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.370 16.502 -2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.911 13.494 -2.248 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.770 14.258 1.334 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.604 12.853 0.260 1.00 0.00 H new ATOM 767 N GLU A 50 2.308 15.511 -6.497 1.00 0.00 N ATOM 768 CA GLU A 50 1.888 16.331 -7.628 1.00 0.00 C ATOM 769 C GLU A 50 0.953 15.541 -8.537 1.00 0.00 C ATOM 770 O GLU A 50 0.088 16.104 -9.211 1.00 0.00 O ATOM 771 CB GLU A 50 3.103 16.846 -8.419 1.00 0.00 C ATOM 772 CG GLU A 50 3.858 15.778 -9.204 1.00 0.00 C ATOM 773 CD GLU A 50 4.440 14.692 -8.326 1.00 0.00 C ATOM 774 OE1 GLU A 50 3.713 13.725 -8.022 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.616 14.808 -7.920 1.00 0.00 O ATOM 0 H GLU A 50 2.964 14.767 -6.734 1.00 0.00 H new ATOM 0 HA GLU A 50 1.350 17.195 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.766 17.616 -9.113 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.795 17.323 -7.725 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.183 15.326 -9.931 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.663 16.251 -9.767 1.00 0.00 H new ATOM 782 N THR A 51 1.139 14.232 -8.547 1.00 0.00 N ATOM 783 CA THR A 51 0.320 13.342 -9.349 1.00 0.00 C ATOM 784 C THR A 51 -0.945 12.939 -8.602 1.00 0.00 C ATOM 785 O THR A 51 -2.052 13.074 -9.120 1.00 0.00 O ATOM 786 CB THR A 51 1.115 12.086 -9.739 1.00 0.00 C ATOM 787 OG1 THR A 51 1.863 11.624 -8.609 1.00 0.00 O ATOM 788 CG2 THR A 51 2.059 12.374 -10.895 1.00 0.00 C ATOM 0 H THR A 51 1.859 13.759 -8.001 1.00 0.00 H new ATOM 0 HA THR A 51 0.032 13.879 -10.253 1.00 0.00 H new ATOM 0 HB THR A 51 0.411 11.317 -10.057 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.369 10.822 -8.857 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.609 11.468 -11.150 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.485 12.706 -11.760 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.762 13.155 -10.605 1.00 0.00 H new ATOM 796 N GLY A 52 -0.777 12.442 -7.382 1.00 0.00 N ATOM 797 CA GLY A 52 -1.921 12.074 -6.571 1.00 0.00 C ATOM 798 C GLY A 52 -2.325 10.622 -6.748 1.00 0.00 C ATOM 799 O GLY A 52 -3.397 10.209 -6.303 1.00 0.00 O ATOM 0 H GLY A 52 0.130 12.288 -6.941 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.690 12.257 -5.521 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.764 12.715 -6.828 1.00 0.00 H new ATOM 803 N PHE A 53 -1.473 9.840 -7.395 1.00 0.00 N ATOM 804 CA PHE A 53 -1.740 8.422 -7.580 1.00 0.00 C ATOM 805 C PHE A 53 -0.447 7.625 -7.558 1.00 0.00 C ATOM 806 O PHE A 53 0.625 8.153 -7.855 1.00 0.00 O ATOM 807 CB PHE A 53 -2.503 8.175 -8.887 1.00 0.00 C ATOM 808 CG PHE A 53 -1.762 8.572 -10.137 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.851 9.861 -10.635 1.00 0.00 C ATOM 810 CD2 PHE A 53 -0.983 7.650 -10.817 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.176 10.223 -11.787 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.306 8.005 -11.968 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.403 9.293 -12.454 1.00 0.00 C ATOM 0 H PHE A 53 -0.594 10.162 -7.799 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.365 8.086 -6.753 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.753 7.116 -8.951 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.445 8.723 -8.850 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.454 10.592 -10.118 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.904 6.640 -10.442 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.253 11.232 -12.164 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.298 7.275 -12.487 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.124 9.573 -13.354 1.00 0.00 H new ATOM 823 N VAL A 54 -0.550 6.360 -7.191 1.00 0.00 N ATOM 824 CA VAL A 54 0.608 5.485 -7.143 1.00 0.00 C ATOM 825 C VAL A 54 0.325 4.187 -7.893 1.00 0.00 C ATOM 826 O VAL A 54 -0.721 3.558 -7.700 1.00 0.00 O ATOM 827 CB VAL A 54 1.030 5.184 -5.682 1.00 0.00 C ATOM 828 CG1 VAL A 54 -0.100 4.531 -4.900 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.279 4.314 -5.648 1.00 0.00 C ATOM 0 H VAL A 54 -1.427 5.914 -6.921 1.00 0.00 H new ATOM 0 HA VAL A 54 1.436 6.000 -7.630 1.00 0.00 H new ATOM 0 HB VAL A 54 1.260 6.136 -5.203 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.230 4.334 -3.880 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.962 5.198 -4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.379 3.592 -5.379 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.556 4.116 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.080 3.371 -6.157 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.097 4.831 -6.150 1.00 0.00 H new ATOM 839 N GLU A 55 1.240 3.808 -8.774 1.00 0.00 N ATOM 840 CA GLU A 55 1.109 2.569 -9.519 1.00 0.00 C ATOM 841 C GLU A 55 2.090 1.529 -8.991 1.00 0.00 C ATOM 842 O GLU A 55 3.253 1.489 -9.394 1.00 0.00 O ATOM 843 CB GLU A 55 1.340 2.815 -11.011 1.00 0.00 C ATOM 844 CG GLU A 55 0.356 3.803 -11.621 1.00 0.00 C ATOM 845 CD GLU A 55 0.518 3.947 -13.117 1.00 0.00 C ATOM 846 OE1 GLU A 55 -0.064 3.128 -13.859 1.00 0.00 O ATOM 847 OE2 GLU A 55 1.215 4.882 -13.562 1.00 0.00 O ATOM 0 H GLU A 55 2.081 4.343 -8.989 1.00 0.00 H new ATOM 0 HA GLU A 55 0.096 2.189 -9.387 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.354 3.187 -11.157 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.268 1.867 -11.543 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.661 3.478 -11.400 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.489 4.777 -11.151 1.00 0.00 H new ATOM 854 N CYS A 56 1.620 0.719 -8.052 1.00 0.00 N ATOM 855 CA CYS A 56 2.396 -0.338 -7.468 1.00 0.00 C ATOM 856 C CYS A 56 2.687 -1.420 -8.504 1.00 0.00 C ATOM 857 O CYS A 56 1.799 -2.188 -8.874 1.00 0.00 O ATOM 858 CB CYS A 56 1.587 -0.916 -6.318 1.00 0.00 C ATOM 859 SG CYS A 56 0.868 0.331 -5.219 1.00 0.00 S ATOM 0 H CYS A 56 0.674 0.788 -7.677 1.00 0.00 H new ATOM 0 HA CYS A 56 3.352 0.045 -7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.785 -1.531 -6.725 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.228 -1.575 -5.732 1.00 0.00 H new ATOM 0 HG CYS A 56 -0.277 -0.093 -4.772 1.00 0.00 H new ATOM 865 N GLY A 57 3.927 -1.482 -8.966 1.00 0.00 N ATOM 866 CA GLY A 57 4.281 -2.414 -10.019 1.00 0.00 C ATOM 867 C GLY A 57 4.519 -3.824 -9.512 1.00 0.00 C ATOM 868 O GLY A 57 4.756 -4.740 -10.300 1.00 0.00 O ATOM 0 H GLY A 57 4.697 -0.903 -8.630 1.00 0.00 H new ATOM 0 HA2 GLY A 57 3.485 -2.432 -10.763 1.00 0.00 H new ATOM 0 HA3 GLY A 57 5.180 -2.059 -10.523 1.00 0.00 H new ATOM 872 N TYR A 58 4.459 -3.999 -8.197 1.00 0.00 N ATOM 873 CA TYR A 58 4.675 -5.307 -7.584 1.00 0.00 C ATOM 874 C TYR A 58 3.516 -6.254 -7.910 1.00 0.00 C ATOM 875 O TYR A 58 3.721 -7.430 -8.200 1.00 0.00 O ATOM 876 CB TYR A 58 4.803 -5.156 -6.065 1.00 0.00 C ATOM 877 CG TYR A 58 5.808 -6.092 -5.426 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.682 -7.471 -5.533 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.884 -5.587 -4.707 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.605 -8.317 -4.944 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.808 -6.426 -4.117 1.00 0.00 C ATOM 882 CZ TYR A 58 7.664 -7.787 -4.236 1.00 0.00 C ATOM 883 OH TYR A 58 8.588 -8.622 -3.648 1.00 0.00 O ATOM 0 H TYR A 58 4.262 -3.251 -7.532 1.00 0.00 H new ATOM 0 HA TYR A 58 5.596 -5.729 -7.987 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.086 -4.128 -5.837 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.827 -5.326 -5.612 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.852 -7.889 -6.084 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.000 -4.518 -4.608 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.497 -9.387 -5.038 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.640 -6.014 -3.565 1.00 0.00 H new ATOM 0 HH TYR A 58 9.269 -8.086 -3.190 1.00 0.00 H new ATOM 893 N CYS A 59 2.302 -5.720 -7.870 1.00 0.00 N ATOM 894 CA CYS A 59 1.099 -6.519 -8.086 1.00 0.00 C ATOM 895 C CYS A 59 0.269 -5.937 -9.215 1.00 0.00 C ATOM 896 O CYS A 59 -0.700 -6.548 -9.670 1.00 0.00 O ATOM 897 CB CYS A 59 0.269 -6.525 -6.814 1.00 0.00 C ATOM 898 SG CYS A 59 -1.020 -7.793 -6.762 1.00 0.00 S ATOM 0 H CYS A 59 2.122 -4.732 -7.689 1.00 0.00 H new ATOM 0 HA CYS A 59 1.394 -7.534 -8.350 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.934 -6.667 -5.962 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.197 -5.547 -6.695 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.563 -7.909 -7.938 1.00 0.00 H new ATOM 904 N ASP A 60 0.677 -4.751 -9.640 1.00 0.00 N ATOM 905 CA ASP A 60 -0.048 -3.950 -10.631 1.00 0.00 C ATOM 906 C ASP A 60 -1.289 -3.356 -9.981 1.00 0.00 C ATOM 907 O ASP A 60 -2.420 -3.778 -10.236 1.00 0.00 O ATOM 908 CB ASP A 60 -0.428 -4.757 -11.883 1.00 0.00 C ATOM 909 CG ASP A 60 -0.907 -3.873 -13.020 1.00 0.00 C ATOM 910 OD1 ASP A 60 -0.055 -3.418 -13.812 1.00 0.00 O ATOM 911 OD2 ASP A 60 -2.130 -3.623 -13.125 1.00 0.00 O ATOM 0 H ASP A 60 1.532 -4.306 -9.305 1.00 0.00 H new ATOM 0 HA ASP A 60 0.616 -3.154 -10.968 1.00 0.00 H new ATOM 0 HB2 ASP A 60 0.435 -5.335 -12.215 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.211 -5.471 -11.627 1.00 0.00 H new ATOM 916 N ARG A 61 -1.058 -2.409 -9.084 1.00 0.00 N ATOM 917 CA ARG A 61 -2.123 -1.763 -8.351 1.00 0.00 C ATOM 918 C ARG A 61 -2.042 -0.254 -8.510 1.00 0.00 C ATOM 919 O ARG A 61 -1.046 0.363 -8.139 1.00 0.00 O ATOM 920 CB ARG A 61 -2.023 -2.123 -6.875 1.00 0.00 C ATOM 921 CG ARG A 61 -2.326 -3.581 -6.566 1.00 0.00 C ATOM 922 CD ARG A 61 -3.749 -3.946 -6.956 1.00 0.00 C ATOM 923 NE ARG A 61 -4.098 -5.309 -6.556 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.244 -5.907 -6.874 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.142 -5.265 -7.607 1.00 0.00 N ATOM 926 NH2 ARG A 61 -5.484 -7.148 -6.466 1.00 0.00 N ATOM 0 H ARG A 61 -0.125 -2.071 -8.848 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.077 -2.108 -8.750 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.018 -1.890 -6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.712 -1.493 -6.312 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -1.625 -4.221 -7.101 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.180 -3.767 -5.502 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.442 -3.244 -6.493 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.866 -3.844 -8.035 1.00 0.00 H new ATOM 0 HE ARG A 61 -3.422 -5.833 -6.000 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.954 -4.315 -7.926 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.021 -5.721 -7.852 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -4.790 -7.645 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.363 -7.604 -6.711 1.00 0.00 H new ATOM 940 N ARG A 62 -3.089 0.335 -9.051 1.00 0.00 N ATOM 941 CA ARG A 62 -3.140 1.773 -9.224 1.00 0.00 C ATOM 942 C ARG A 62 -4.077 2.377 -8.192 1.00 0.00 C ATOM 943 O ARG A 62 -5.296 2.250 -8.297 1.00 0.00 O ATOM 944 CB ARG A 62 -3.599 2.136 -10.641 1.00 0.00 C ATOM 945 CG ARG A 62 -3.721 3.635 -10.882 1.00 0.00 C ATOM 946 CD ARG A 62 -4.143 3.945 -12.311 1.00 0.00 C ATOM 947 NE ARG A 62 -3.090 3.624 -13.277 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.298 3.466 -14.584 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.528 3.513 -15.074 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.269 3.248 -15.394 1.00 0.00 N ATOM 0 H ARG A 62 -3.918 -0.161 -9.379 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.139 2.180 -9.081 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.894 1.718 -11.360 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.564 1.667 -10.832 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.449 4.057 -10.189 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.765 4.116 -10.673 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.042 3.379 -12.554 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.399 5.001 -12.392 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.138 3.515 -12.928 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.320 3.671 -14.450 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.683 3.392 -16.075 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.323 3.202 -15.016 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.424 3.127 -16.395 1.00 0.00 H new ATOM 964 N TYR A 63 -3.502 3.009 -7.182 1.00 0.00 N ATOM 965 CA TYR A 63 -4.291 3.599 -6.112 1.00 0.00 C ATOM 966 C TYR A 63 -4.415 5.101 -6.311 1.00 0.00 C ATOM 967 O TYR A 63 -3.429 5.782 -6.602 1.00 0.00 O ATOM 968 CB TYR A 63 -3.666 3.307 -4.746 1.00 0.00 C ATOM 969 CG TYR A 63 -3.573 1.835 -4.418 1.00 0.00 C ATOM 970 CD1 TYR A 63 -4.618 0.968 -4.716 1.00 0.00 C ATOM 971 CD2 TYR A 63 -2.438 1.309 -3.813 1.00 0.00 C ATOM 972 CE1 TYR A 63 -4.536 -0.379 -4.418 1.00 0.00 C ATOM 973 CE2 TYR A 63 -2.348 -0.038 -3.511 1.00 0.00 C ATOM 974 CZ TYR A 63 -3.399 -0.878 -3.817 1.00 0.00 C ATOM 975 OH TYR A 63 -3.314 -2.219 -3.521 1.00 0.00 O ATOM 0 H TYR A 63 -2.494 3.127 -7.080 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.284 3.151 -6.142 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.666 3.740 -4.715 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -4.253 3.805 -3.975 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.509 1.354 -5.189 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.612 1.963 -3.575 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.358 -1.038 -4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.460 -0.430 -3.038 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.448 -2.407 -3.102 1.00 0.00 H new ATOM 985 N ILE A 64 -5.625 5.605 -6.155 1.00 0.00 N ATOM 986 CA ILE A 64 -5.887 7.027 -6.285 1.00 0.00 C ATOM 987 C ILE A 64 -6.003 7.652 -4.903 1.00 0.00 C ATOM 988 O ILE A 64 -6.778 7.178 -4.072 1.00 0.00 O ATOM 989 CB ILE A 64 -7.192 7.287 -7.074 1.00 0.00 C ATOM 990 CG1 ILE A 64 -7.121 6.647 -8.468 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.470 8.781 -7.186 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.996 7.178 -9.331 1.00 0.00 C ATOM 0 H ILE A 64 -6.449 5.045 -5.936 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.058 7.476 -6.832 1.00 0.00 H new ATOM 0 HB ILE A 64 -8.014 6.827 -6.526 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -7.002 5.569 -8.356 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -8.068 6.812 -8.981 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.393 8.939 -7.745 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.573 9.208 -6.188 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.644 9.267 -7.705 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.012 6.677 -10.299 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.123 8.251 -9.475 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -5.041 6.989 -8.841 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.231 8.697 -4.647 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.294 9.368 -3.360 1.00 0.00 C ATOM 1006 C HIS A 65 -6.600 10.142 -3.246 1.00 0.00 C ATOM 1007 O HIS A 65 -7.120 10.650 -4.242 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.098 10.305 -3.173 1.00 0.00 C ATOM 1009 CG HIS A 65 -3.982 10.858 -1.786 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -4.433 12.119 -1.476 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.481 10.279 -0.666 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.200 12.276 -0.185 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -3.622 11.189 0.349 1.00 0.00 N ATOM 0 H HIS A 65 -4.561 9.094 -5.306 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.256 8.615 -2.573 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.183 9.766 -3.418 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.180 11.131 -3.879 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.053 9.290 -0.589 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.444 13.169 0.372 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.342 11.064 1.322 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.124 10.215 -2.031 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.383 10.888 -1.751 1.00 0.00 C ATOM 1023 C GLU A 66 -8.406 12.320 -2.294 1.00 0.00 C ATOM 1024 O GLU A 66 -9.425 12.775 -2.817 1.00 0.00 O ATOM 1025 CB GLU A 66 -8.625 10.889 -0.243 1.00 0.00 C ATOM 1026 CG GLU A 66 -7.559 11.639 0.546 1.00 0.00 C ATOM 1027 CD GLU A 66 -7.796 11.611 2.035 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -8.953 11.751 2.461 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -6.819 11.446 2.791 1.00 0.00 O ATOM 0 H GLU A 66 -6.684 9.806 -1.207 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.180 10.343 -2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.598 11.337 -0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.669 9.859 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.583 11.204 0.331 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.527 12.675 0.209 1.00 0.00 H new ATOM 1036 N SER A 67 -7.278 13.014 -2.203 1.00 0.00 N ATOM 1037 CA SER A 67 -7.201 14.400 -2.640 1.00 0.00 C ATOM 1038 C SER A 67 -7.291 14.491 -4.158 1.00 0.00 C ATOM 1039 O SER A 67 -7.829 15.457 -4.703 1.00 0.00 O ATOM 1040 CB SER A 67 -5.903 15.040 -2.143 1.00 0.00 C ATOM 1041 OG SER A 67 -5.822 16.407 -2.519 1.00 0.00 O ATOM 0 H SER A 67 -6.406 12.639 -1.831 1.00 0.00 H new ATOM 0 HA SER A 67 -8.045 14.944 -2.214 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.846 14.956 -1.058 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.049 14.498 -2.550 1.00 0.00 H new ATOM 0 HG SER A 67 -4.983 16.789 -2.186 1.00 0.00 H new ATOM 1047 N PHE A 68 -6.780 13.468 -4.834 1.00 0.00 N ATOM 1048 CA PHE A 68 -6.802 13.422 -6.286 1.00 0.00 C ATOM 1049 C PHE A 68 -8.158 12.918 -6.772 1.00 0.00 C ATOM 1050 O PHE A 68 -8.536 13.100 -7.931 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.670 12.522 -6.788 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.472 12.554 -8.276 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.193 13.746 -8.923 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.558 11.391 -9.024 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -5.006 13.779 -10.292 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.370 11.415 -10.392 1.00 0.00 C ATOM 1057 CZ PHE A 68 -5.096 12.610 -11.027 1.00 0.00 C ATOM 0 H PHE A 68 -6.344 12.657 -4.394 1.00 0.00 H new ATOM 0 HA PHE A 68 -6.650 14.425 -6.685 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -4.741 12.821 -6.303 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.874 11.496 -6.482 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.121 14.660 -8.352 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.775 10.455 -8.531 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.790 14.714 -10.787 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -5.437 10.501 -10.964 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.952 12.632 -12.097 1.00 0.00 H new ATOM 1067 N ALA A 69 -8.889 12.288 -5.865 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.220 11.786 -6.170 1.00 0.00 C ATOM 1069 C ALA A 69 -11.254 12.902 -6.056 1.00 0.00 C ATOM 1070 O ALA A 69 -12.227 12.936 -6.809 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.579 10.633 -5.243 1.00 0.00 C ATOM 0 H ALA A 69 -8.582 12.112 -4.909 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.222 11.419 -7.196 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.578 10.269 -5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.858 9.826 -5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.559 10.978 -4.209 1.00 0.00 H new