USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 31:sc= 0.761 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -0.994! C(o=-5.9!,f=0.2!) USER MOD Set 1.3: A 59 CYS SG : rot -147:sc= 0.3 USER MOD Set 1.4: A 62 CYS SG : rot 165:sc= 0.13! USER MOD Set 2.1: A 28 CYS SG : rot 30:sc= 1.72 USER MOD Set 2.2: A 31 CYS SG : rot -50:sc= 1.01 USER MOD Set 2.3: A 49 CYS SG : rot -81:sc= -0.358 USER MOD Set 2.4: A 52 CYS SG : rot 150:sc= 0.553 USER MOD Set 3.1: A 29 LYS NZ :NH3+ 154:sc= -0.114 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl 173:sc= -1.39 (180deg=-1.85) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0592 K(o=-0.059,f=-1.8!) USER MOD Single : A 48 THR OG1 : rot -127:sc= 1.87 USER MOD Single : A 50 LYS NZ :NH3+ -125:sc= -0.0834 (180deg=-0.501) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 47:sc= 0.0575 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 144:sc= -1.28 (180deg=-3.98!) USER MOD Single : A 70 GLN : amide:sc= -3.61! C(o=-3.6!,f=-4.4!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.240 -1.799 5.975 1.00 0.00 N ATOM 397 CA LEU A 27 -0.418 -0.368 5.757 1.00 0.00 C ATOM 398 C LEU A 27 0.476 0.441 6.692 1.00 0.00 C ATOM 399 O LEU A 27 1.205 -0.120 7.511 1.00 0.00 O ATOM 400 CB LEU A 27 -1.882 0.022 5.968 1.00 0.00 C ATOM 401 CG LEU A 27 -2.350 0.108 7.422 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.526 -0.816 8.304 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.268 1.542 7.924 1.00 0.00 C ATOM 0 HA LEU A 27 -0.134 -0.144 4.729 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.052 0.989 5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.509 -0.702 5.447 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.391 -0.213 7.468 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.874 -0.741 9.334 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.636 -1.844 7.958 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.476 -0.527 8.253 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.605 1.585 8.960 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.237 1.891 7.863 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.904 2.180 7.309 1.00 0.00 H new ATOM 415 N CYS A 28 0.413 1.762 6.566 1.00 0.00 N ATOM 416 CA CYS A 28 1.214 2.650 7.400 1.00 0.00 C ATOM 417 C CYS A 28 1.175 2.207 8.860 1.00 0.00 C ATOM 418 O CYS A 28 0.231 1.546 9.295 1.00 0.00 O ATOM 419 CB CYS A 28 0.712 4.090 7.279 1.00 0.00 C ATOM 420 SG CYS A 28 1.832 5.331 8.001 1.00 0.00 S ATOM 0 H CYS A 28 -0.185 2.242 5.893 1.00 0.00 H new ATOM 0 HA CYS A 28 2.246 2.602 7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.560 4.323 6.225 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.260 4.167 7.766 1.00 0.00 H new ATOM 0 HG CYS A 28 3.059 4.910 7.916 1.00 0.00 H new ATOM 425 N LYS A 29 2.207 2.575 9.612 1.00 0.00 N ATOM 426 CA LYS A 29 2.292 2.218 11.023 1.00 0.00 C ATOM 427 C LYS A 29 2.273 3.464 11.902 1.00 0.00 C ATOM 428 O LYS A 29 1.693 3.460 12.988 1.00 0.00 O ATOM 429 CB LYS A 29 3.564 1.411 11.291 1.00 0.00 C ATOM 430 CG LYS A 29 3.642 0.117 10.500 1.00 0.00 C ATOM 431 CD LYS A 29 4.388 -0.962 11.268 1.00 0.00 C ATOM 432 CE LYS A 29 5.818 -0.543 11.570 1.00 0.00 C ATOM 433 NZ LYS A 29 6.516 -1.535 12.435 1.00 0.00 N ATOM 0 H LYS A 29 2.997 3.121 9.267 1.00 0.00 H new ATOM 0 HA LYS A 29 1.423 1.608 11.270 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.431 2.026 11.052 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.620 1.181 12.355 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.635 -0.230 10.268 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.143 0.300 9.549 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.865 -1.174 12.201 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.393 -1.885 10.689 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.367 -0.426 10.636 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.815 0.430 12.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.541 -1.479 12.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.314 -1.327 13.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.180 -2.492 12.206 1.00 0.00 H new ATOM 447 N ILE A 30 2.908 4.529 11.424 1.00 0.00 N ATOM 448 CA ILE A 30 2.961 5.783 12.166 1.00 0.00 C ATOM 449 C ILE A 30 1.562 6.339 12.406 1.00 0.00 C ATOM 450 O ILE A 30 1.088 6.389 13.542 1.00 0.00 O ATOM 451 CB ILE A 30 3.801 6.840 11.425 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.274 6.426 11.400 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.638 8.202 12.083 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.646 5.585 10.199 1.00 0.00 C ATOM 0 H ILE A 30 3.393 4.549 10.527 1.00 0.00 H new ATOM 0 HA ILE A 30 3.431 5.563 13.124 1.00 0.00 H new ATOM 0 HB ILE A 30 3.446 6.911 10.397 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.895 7.322 11.412 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.502 5.868 12.308 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.238 8.939 11.548 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.589 8.497 12.053 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.970 8.147 13.120 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.704 5.329 10.248 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.051 4.672 10.196 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.451 6.148 9.286 1.00 0.00 H new ATOM 466 N CYS A 31 0.903 6.754 11.329 1.00 0.00 N ATOM 467 CA CYS A 31 -0.443 7.306 11.421 1.00 0.00 C ATOM 468 C CYS A 31 -1.491 6.200 11.337 1.00 0.00 C ATOM 469 O CYS A 31 -2.542 6.277 11.972 1.00 0.00 O ATOM 470 CB CYS A 31 -0.675 8.328 10.307 1.00 0.00 C ATOM 471 SG CYS A 31 -0.834 7.596 8.647 1.00 0.00 S ATOM 0 H CYS A 31 1.280 6.718 10.382 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.540 7.802 12.387 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.579 8.894 10.531 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.152 9.038 10.302 1.00 0.00 H new ATOM 0 HG CYS A 31 0.152 6.775 8.438 1.00 0.00 H new ATOM 476 N MET A 32 -1.196 5.171 10.550 1.00 0.00 N ATOM 477 CA MET A 32 -2.111 4.048 10.384 1.00 0.00 C ATOM 478 C MET A 32 -3.441 4.513 9.799 1.00 0.00 C ATOM 479 O MET A 32 -4.508 4.114 10.265 1.00 0.00 O ATOM 480 CB MET A 32 -2.347 3.352 11.726 1.00 0.00 C ATOM 481 CG MET A 32 -1.082 2.776 12.342 1.00 0.00 C ATOM 482 SD MET A 32 -1.411 1.360 13.408 1.00 0.00 S ATOM 483 CE MET A 32 -1.470 0.036 12.203 1.00 0.00 C ATOM 0 H MET A 32 -0.330 5.092 10.017 1.00 0.00 H new ATOM 0 HA MET A 32 -1.656 3.340 9.691 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.789 4.064 12.423 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.072 2.550 11.588 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.399 2.476 11.547 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.578 3.551 12.919 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.666 -0.909 12.710 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.265 0.234 11.484 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.515 -0.024 11.681 1.00 0.00 H new ATOM 493 N ASP A 33 -3.369 5.358 8.777 1.00 0.00 N ATOM 494 CA ASP A 33 -4.568 5.876 8.128 1.00 0.00 C ATOM 495 C ASP A 33 -4.452 5.774 6.610 1.00 0.00 C ATOM 496 O ASP A 33 -5.427 5.472 5.922 1.00 0.00 O ATOM 497 CB ASP A 33 -4.807 7.331 8.536 1.00 0.00 C ATOM 498 CG ASP A 33 -5.668 7.449 9.778 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.907 7.354 9.651 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.104 7.638 10.876 1.00 0.00 O ATOM 0 H ASP A 33 -2.494 5.699 8.380 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.415 5.272 8.451 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.848 7.818 8.714 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.286 7.862 7.713 1.00 0.00 H new ATOM 505 N ARG A 34 -3.253 6.028 6.095 1.00 0.00 N ATOM 506 CA ARG A 34 -3.010 5.967 4.659 1.00 0.00 C ATOM 507 C ARG A 34 -2.511 4.584 4.250 1.00 0.00 C ATOM 508 O ARG A 34 -2.218 3.744 5.099 1.00 0.00 O ATOM 509 CB ARG A 34 -1.991 7.031 4.247 1.00 0.00 C ATOM 510 CG ARG A 34 -2.352 8.432 4.713 1.00 0.00 C ATOM 511 CD ARG A 34 -3.103 9.201 3.638 1.00 0.00 C ATOM 512 NE ARG A 34 -2.305 9.371 2.427 1.00 0.00 N ATOM 513 CZ ARG A 34 -2.815 9.736 1.255 1.00 0.00 C ATOM 514 NH1 ARG A 34 -4.115 9.968 1.138 1.00 0.00 N ATOM 515 NH2 ARG A 34 -2.023 9.870 0.199 1.00 0.00 N ATOM 0 H ARG A 34 -2.435 6.278 6.651 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.953 6.160 4.148 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.015 6.763 4.651 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.897 7.031 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.964 8.371 5.613 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.444 8.972 4.981 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.025 8.674 3.393 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.388 10.180 4.025 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.301 9.200 2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.726 9.867 1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.504 10.248 0.238 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.022 9.693 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.415 10.150 -0.700 1.00 0.00 H new ATOM 529 N ASN A 35 -2.418 4.356 2.944 1.00 0.00 N ATOM 530 CA ASN A 35 -1.955 3.075 2.423 1.00 0.00 C ATOM 531 C ASN A 35 -0.497 3.161 1.983 1.00 0.00 C ATOM 532 O ASN A 35 -0.190 3.694 0.916 1.00 0.00 O ATOM 533 CB ASN A 35 -2.829 2.634 1.247 1.00 0.00 C ATOM 534 CG ASN A 35 -3.237 3.796 0.362 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.054 4.630 0.752 1.00 0.00 O ATOM 536 ND2 ASN A 35 -2.669 3.854 -0.837 1.00 0.00 N ATOM 0 H ASN A 35 -2.657 5.041 2.227 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.032 2.337 3.222 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.288 1.900 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.723 2.139 1.627 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.905 4.612 -1.477 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.997 3.140 -1.118 1.00 0.00 H new ATOM 543 N ILE A 36 0.398 2.634 2.812 1.00 0.00 N ATOM 544 CA ILE A 36 1.823 2.650 2.508 1.00 0.00 C ATOM 545 C ILE A 36 2.067 2.515 1.009 1.00 0.00 C ATOM 546 O ILE A 36 1.842 1.454 0.427 1.00 0.00 O ATOM 547 CB ILE A 36 2.568 1.519 3.242 1.00 0.00 C ATOM 548 CG1 ILE A 36 1.762 0.220 3.175 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.833 1.910 4.688 1.00 0.00 C ATOM 550 CD1 ILE A 36 2.165 -0.682 2.030 1.00 0.00 C ATOM 0 H ILE A 36 0.161 2.191 3.700 1.00 0.00 H new ATOM 0 HA ILE A 36 2.208 3.610 2.851 1.00 0.00 H new ATOM 0 HB ILE A 36 3.526 1.356 2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.882 -0.322 4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.704 0.463 3.080 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.360 1.100 5.193 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.443 2.813 4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.886 2.097 5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.553 -1.584 2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.018 -0.158 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.215 -0.955 2.134 1.00 0.00 H new ATOM 562 N ALA A 37 2.530 3.596 0.391 1.00 0.00 N ATOM 563 CA ALA A 37 2.808 3.597 -1.040 1.00 0.00 C ATOM 564 C ALA A 37 4.160 4.239 -1.336 1.00 0.00 C ATOM 565 O ALA A 37 4.408 4.700 -2.451 1.00 0.00 O ATOM 566 CB ALA A 37 1.702 4.322 -1.792 1.00 0.00 C ATOM 0 H ALA A 37 2.721 4.482 0.859 1.00 0.00 H new ATOM 0 HA ALA A 37 2.844 2.562 -1.379 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.923 4.315 -2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.751 3.819 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.638 5.352 -1.441 1.00 0.00 H new ATOM 572 N ILE A 38 5.029 4.267 -0.331 1.00 0.00 N ATOM 573 CA ILE A 38 6.355 4.852 -0.485 1.00 0.00 C ATOM 574 C ILE A 38 7.398 4.065 0.301 1.00 0.00 C ATOM 575 O ILE A 38 7.110 3.529 1.371 1.00 0.00 O ATOM 576 CB ILE A 38 6.379 6.321 -0.021 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.416 7.160 -0.863 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.791 6.880 -0.107 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.819 7.267 -2.317 1.00 0.00 C ATOM 0 H ILE A 38 4.839 3.892 0.598 1.00 0.00 H new ATOM 0 HA ILE A 38 6.597 4.811 -1.547 1.00 0.00 H new ATOM 0 HB ILE A 38 6.055 6.364 1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.419 6.724 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.352 8.162 -0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.792 7.919 0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.453 6.295 0.531 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.141 6.827 -1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.091 7.876 -2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.803 7.731 -2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.855 6.271 -2.759 1.00 0.00 H new ATOM 591 N VAL A 39 8.612 4.002 -0.236 1.00 0.00 N ATOM 592 CA VAL A 39 9.700 3.283 0.417 1.00 0.00 C ATOM 593 C VAL A 39 10.845 4.224 0.773 1.00 0.00 C ATOM 594 O VAL A 39 10.822 5.406 0.428 1.00 0.00 O ATOM 595 CB VAL A 39 10.240 2.151 -0.477 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.101 1.460 -1.211 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.267 2.693 -1.460 1.00 0.00 C ATOM 0 H VAL A 39 8.867 4.440 -1.121 1.00 0.00 H new ATOM 0 HA VAL A 39 9.291 2.851 1.331 1.00 0.00 H new ATOM 0 HB VAL A 39 10.731 1.414 0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.502 0.663 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.405 1.037 -0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.578 2.184 -1.836 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.638 1.880 -2.084 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.802 3.451 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.097 3.137 -0.911 1.00 0.00 H new ATOM 607 N PHE A 40 11.846 3.693 1.467 1.00 0.00 N ATOM 608 CA PHE A 40 13.001 4.486 1.871 1.00 0.00 C ATOM 609 C PHE A 40 14.251 4.053 1.111 1.00 0.00 C ATOM 610 O PHE A 40 14.346 2.918 0.644 1.00 0.00 O ATOM 611 CB PHE A 40 13.235 4.354 3.378 1.00 0.00 C ATOM 612 CG PHE A 40 12.150 4.974 4.210 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.698 6.256 3.940 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.580 4.275 5.262 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.700 6.829 4.704 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.581 4.843 6.030 1.00 0.00 C ATOM 617 CZ PHE A 40 10.140 6.122 5.750 1.00 0.00 C ATOM 0 H PHE A 40 11.881 2.717 1.761 1.00 0.00 H new ATOM 0 HA PHE A 40 12.795 5.529 1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.319 3.298 3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.187 4.820 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.131 6.814 3.123 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.920 3.274 5.484 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.358 7.829 4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.146 4.288 6.848 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.359 6.568 6.348 1.00 0.00 H new ATOM 627 N VAL A 41 15.209 4.967 0.990 1.00 0.00 N ATOM 628 CA VAL A 41 16.454 4.681 0.287 1.00 0.00 C ATOM 629 C VAL A 41 17.663 5.053 1.138 1.00 0.00 C ATOM 630 O VAL A 41 17.704 6.104 1.778 1.00 0.00 O ATOM 631 CB VAL A 41 16.530 5.439 -1.051 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.978 5.693 -1.441 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.803 4.667 -2.142 1.00 0.00 C ATOM 0 H VAL A 41 15.147 5.912 1.370 1.00 0.00 H new ATOM 0 HA VAL A 41 16.467 3.609 0.090 1.00 0.00 H new ATOM 0 HB VAL A 41 16.038 6.404 -0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.011 6.230 -2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.463 6.290 -0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.499 4.741 -1.545 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.867 5.217 -3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 41 16.265 3.687 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.756 4.543 -1.864 1.00 0.00 H new ATOM 643 N PRO A 42 18.674 4.170 1.147 1.00 0.00 N ATOM 644 CA PRO A 42 18.636 2.916 0.390 1.00 0.00 C ATOM 645 C PRO A 42 17.633 1.921 0.966 1.00 0.00 C ATOM 646 O PRO A 42 16.788 1.390 0.245 1.00 0.00 O ATOM 647 CB PRO A 42 20.062 2.376 0.526 1.00 0.00 C ATOM 648 CG PRO A 42 20.575 2.975 1.790 1.00 0.00 C ATOM 649 CD PRO A 42 19.931 4.330 1.898 1.00 0.00 C ATOM 0 HA PRO A 42 18.321 3.072 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.070 1.287 0.572 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.677 2.664 -0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.321 2.353 2.648 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.661 3.060 1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.747 4.606 2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.560 5.109 1.468 1.00 0.00 H new ATOM 657 N CYS A 43 17.733 1.675 2.267 1.00 0.00 N ATOM 658 CA CYS A 43 16.834 0.744 2.940 1.00 0.00 C ATOM 659 C CYS A 43 15.385 0.996 2.533 1.00 0.00 C ATOM 660 O CYS A 43 14.826 2.055 2.815 1.00 0.00 O ATOM 661 CB CYS A 43 16.979 0.871 4.458 1.00 0.00 C ATOM 662 SG CYS A 43 16.289 2.411 5.145 1.00 0.00 S ATOM 0 H CYS A 43 18.427 2.107 2.877 1.00 0.00 H new ATOM 0 HA CYS A 43 17.106 -0.268 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.486 0.022 4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.036 0.812 4.717 1.00 0.00 H new ATOM 0 HG CYS A 43 15.286 2.800 4.416 1.00 0.00 H new ATOM 667 N GLY A 44 14.784 0.014 1.869 1.00 0.00 N ATOM 668 CA GLY A 44 13.406 0.148 1.434 1.00 0.00 C ATOM 669 C GLY A 44 12.426 -0.470 2.412 1.00 0.00 C ATOM 670 O GLY A 44 12.303 -1.693 2.489 1.00 0.00 O ATOM 0 H GLY A 44 15.226 -0.872 1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.170 1.204 1.306 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.288 -0.325 0.459 1.00 0.00 H new ATOM 674 N HIS A 45 11.728 0.376 3.162 1.00 0.00 N ATOM 675 CA HIS A 45 10.755 -0.094 4.141 1.00 0.00 C ATOM 676 C HIS A 45 9.372 0.484 3.855 1.00 0.00 C ATOM 677 O HIS A 45 9.168 1.696 3.925 1.00 0.00 O ATOM 678 CB HIS A 45 11.196 0.287 5.555 1.00 0.00 C ATOM 679 CG HIS A 45 12.385 -0.485 6.039 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.471 -1.701 6.628 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 13.678 -0.015 5.944 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 13.800 -1.942 6.874 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.507 -0.909 6.451 1.00 0.00 N flip ATOM 0 H HIS A 45 11.818 1.391 3.111 1.00 0.00 H new ATOM 0 HA HIS A 45 10.699 -1.180 4.066 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.429 1.351 5.580 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.365 0.127 6.242 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.693 -2.323 6.848 1.00 0.00 H new ATOM 0 HD2 HIS A 45 13.967 0.936 5.521 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.202 -2.831 7.338 1.00 0.00 H new ATOM 691 N LEU A 46 8.426 -0.391 3.531 1.00 0.00 N ATOM 692 CA LEU A 46 7.062 0.032 3.232 1.00 0.00 C ATOM 693 C LEU A 46 6.284 0.307 4.515 1.00 0.00 C ATOM 694 O LEU A 46 5.123 -0.082 4.645 1.00 0.00 O ATOM 695 CB LEU A 46 6.345 -1.036 2.406 1.00 0.00 C ATOM 696 CG LEU A 46 7.091 -1.544 1.172 1.00 0.00 C ATOM 697 CD1 LEU A 46 7.590 -0.378 0.333 1.00 0.00 C ATOM 698 CD2 LEU A 46 8.249 -2.443 1.581 1.00 0.00 C ATOM 0 H LEU A 46 8.578 -1.398 3.469 1.00 0.00 H new ATOM 0 HA LEU A 46 7.112 0.955 2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.134 -1.887 3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.384 -0.634 2.085 1.00 0.00 H new ATOM 0 HG LEU A 46 6.398 -2.130 0.568 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.119 -0.759 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 46 6.743 0.227 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.267 0.235 0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 46 8.768 -2.795 0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.942 -1.881 2.207 1.00 0.00 H new ATOM 0 HD23 LEU A 46 7.867 -3.297 2.140 1.00 0.00 H new ATOM 710 N VAL A 47 6.931 0.981 5.461 1.00 0.00 N ATOM 711 CA VAL A 47 6.299 1.311 6.733 1.00 0.00 C ATOM 712 C VAL A 47 5.981 2.799 6.819 1.00 0.00 C ATOM 713 O VAL A 47 5.977 3.384 7.903 1.00 0.00 O ATOM 714 CB VAL A 47 7.195 0.919 7.923 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.583 -0.549 7.838 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.431 1.804 7.973 1.00 0.00 C ATOM 0 H VAL A 47 7.893 1.309 5.370 1.00 0.00 H new ATOM 0 HA VAL A 47 5.371 0.741 6.783 1.00 0.00 H new ATOM 0 HB VAL A 47 6.632 1.068 8.844 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.216 -0.808 8.687 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.684 -1.165 7.855 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.128 -0.728 6.911 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.053 1.513 8.820 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.999 1.689 7.050 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.129 2.845 8.086 1.00 0.00 H new ATOM 726 N THR A 48 5.714 3.409 5.668 1.00 0.00 N ATOM 727 CA THR A 48 5.396 4.830 5.612 1.00 0.00 C ATOM 728 C THR A 48 4.558 5.158 4.381 1.00 0.00 C ATOM 729 O THR A 48 4.833 4.673 3.283 1.00 0.00 O ATOM 730 CB THR A 48 6.672 5.692 5.594 1.00 0.00 C ATOM 731 OG1 THR A 48 7.709 5.018 4.873 1.00 0.00 O ATOM 732 CG2 THR A 48 7.144 5.990 7.010 1.00 0.00 C ATOM 0 H THR A 48 5.712 2.940 4.762 1.00 0.00 H new ATOM 0 HA THR A 48 4.824 5.061 6.511 1.00 0.00 H new ATOM 0 HB THR A 48 6.439 6.635 5.099 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.516 4.972 5.427 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.047 6.600 6.972 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.364 6.529 7.548 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.360 5.054 7.526 1.00 0.00 H new ATOM 740 N CYS A 49 3.535 5.985 4.571 1.00 0.00 N ATOM 741 CA CYS A 49 2.656 6.378 3.476 1.00 0.00 C ATOM 742 C CYS A 49 3.205 7.604 2.752 1.00 0.00 C ATOM 743 O CYS A 49 4.276 8.111 3.088 1.00 0.00 O ATOM 744 CB CYS A 49 1.250 6.670 4.003 1.00 0.00 C ATOM 745 SG CYS A 49 1.197 7.920 5.327 1.00 0.00 S ATOM 0 H CYS A 49 3.294 6.396 5.473 1.00 0.00 H new ATOM 0 HA CYS A 49 2.606 5.551 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.626 7.006 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.813 5.743 4.375 1.00 0.00 H new ATOM 0 HG CYS A 49 1.495 7.362 6.463 1.00 0.00 H new ATOM 750 N LYS A 50 2.464 8.077 1.755 1.00 0.00 N ATOM 751 CA LYS A 50 2.874 9.244 0.983 1.00 0.00 C ATOM 752 C LYS A 50 3.128 10.438 1.897 1.00 0.00 C ATOM 753 O LYS A 50 4.084 11.188 1.701 1.00 0.00 O ATOM 754 CB LYS A 50 1.803 9.598 -0.051 1.00 0.00 C ATOM 755 CG LYS A 50 1.569 8.507 -1.082 1.00 0.00 C ATOM 756 CD LYS A 50 0.567 7.478 -0.587 1.00 0.00 C ATOM 757 CE LYS A 50 -0.226 6.874 -1.736 1.00 0.00 C ATOM 758 NZ LYS A 50 -1.101 7.882 -2.396 1.00 0.00 N ATOM 0 H LYS A 50 1.576 7.669 1.463 1.00 0.00 H new ATOM 0 HA LYS A 50 3.802 9.000 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.866 9.805 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.094 10.515 -0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.207 8.952 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.514 8.015 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.091 6.687 -0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.116 7.946 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.461 6.453 -2.470 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.837 6.052 -1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.083 7.540 -2.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.050 8.781 -1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.782 8.031 -3.375 1.00 0.00 H new ATOM 772 N GLN A 51 2.267 10.608 2.895 1.00 0.00 N ATOM 773 CA GLN A 51 2.400 11.712 3.839 1.00 0.00 C ATOM 774 C GLN A 51 3.573 11.480 4.785 1.00 0.00 C ATOM 775 O GLN A 51 4.567 12.206 4.749 1.00 0.00 O ATOM 776 CB GLN A 51 1.109 11.884 4.640 1.00 0.00 C ATOM 777 CG GLN A 51 1.339 12.303 6.083 1.00 0.00 C ATOM 778 CD GLN A 51 0.201 13.137 6.638 1.00 0.00 C ATOM 779 OE1 GLN A 51 0.378 14.311 6.963 1.00 0.00 O ATOM 780 NE2 GLN A 51 -0.976 12.533 6.748 1.00 0.00 N ATOM 0 H GLN A 51 1.470 9.996 3.071 1.00 0.00 H new ATOM 0 HA GLN A 51 2.590 12.623 3.271 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.484 12.630 4.149 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.555 10.945 4.627 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.466 11.413 6.700 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.267 12.872 6.149 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.077 11.558 6.466 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.779 13.044 7.114 1.00 0.00 H new ATOM 789 N CYS A 52 3.451 10.464 5.633 1.00 0.00 N ATOM 790 CA CYS A 52 4.500 10.136 6.590 1.00 0.00 C ATOM 791 C CYS A 52 5.873 10.168 5.925 1.00 0.00 C ATOM 792 O CYS A 52 6.727 10.981 6.278 1.00 0.00 O ATOM 793 CB CYS A 52 4.249 8.756 7.201 1.00 0.00 C ATOM 794 SG CYS A 52 2.872 8.709 8.393 1.00 0.00 S ATOM 0 H CYS A 52 2.635 9.853 5.676 1.00 0.00 H new ATOM 0 HA CYS A 52 4.482 10.885 7.382 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.045 8.047 6.399 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.158 8.420 7.699 1.00 0.00 H new ATOM 0 HG CYS A 52 2.328 7.528 8.381 1.00 0.00 H new ATOM 799 N ALA A 53 6.078 9.277 4.960 1.00 0.00 N ATOM 800 CA ALA A 53 7.345 9.205 4.244 1.00 0.00 C ATOM 801 C ALA A 53 7.941 10.594 4.040 1.00 0.00 C ATOM 802 O ALA A 53 9.139 10.799 4.231 1.00 0.00 O ATOM 803 CB ALA A 53 7.155 8.508 2.904 1.00 0.00 C ATOM 0 H ALA A 53 5.383 8.595 4.657 1.00 0.00 H new ATOM 0 HA ALA A 53 8.042 8.625 4.848 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.109 8.461 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.782 7.497 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.437 9.066 2.302 1.00 0.00 H new ATOM 809 N GLU A 54 7.096 11.543 3.650 1.00 0.00 N ATOM 810 CA GLU A 54 7.541 12.912 3.418 1.00 0.00 C ATOM 811 C GLU A 54 7.821 13.624 4.739 1.00 0.00 C ATOM 812 O GLU A 54 8.803 14.354 4.867 1.00 0.00 O ATOM 813 CB GLU A 54 6.489 13.687 2.622 1.00 0.00 C ATOM 814 CG GLU A 54 6.422 13.291 1.156 1.00 0.00 C ATOM 815 CD GLU A 54 5.880 14.400 0.276 1.00 0.00 C ATOM 816 OE1 GLU A 54 6.672 15.280 -0.124 1.00 0.00 O ATOM 817 OE2 GLU A 54 4.666 14.389 -0.013 1.00 0.00 O ATOM 0 H GLU A 54 6.101 11.389 3.488 1.00 0.00 H new ATOM 0 HA GLU A 54 8.466 12.873 2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.511 13.529 3.078 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.705 14.753 2.692 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.419 13.014 0.812 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.792 12.408 1.051 1.00 0.00 H new ATOM 824 N ALA A 55 6.948 13.406 5.718 1.00 0.00 N ATOM 825 CA ALA A 55 7.101 14.025 7.029 1.00 0.00 C ATOM 826 C ALA A 55 8.415 13.610 7.682 1.00 0.00 C ATOM 827 O ALA A 55 9.170 14.451 8.169 1.00 0.00 O ATOM 828 CB ALA A 55 5.926 13.661 7.924 1.00 0.00 C ATOM 0 H ALA A 55 6.128 12.806 5.628 1.00 0.00 H new ATOM 0 HA ALA A 55 7.119 15.106 6.893 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.053 14.130 8.900 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.000 14.013 7.470 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.882 12.579 8.044 1.00 0.00 H new ATOM 834 N VAL A 56 8.681 12.307 7.690 1.00 0.00 N ATOM 835 CA VAL A 56 9.904 11.781 8.283 1.00 0.00 C ATOM 836 C VAL A 56 11.113 12.074 7.402 1.00 0.00 C ATOM 837 O VAL A 56 11.100 11.802 6.202 1.00 0.00 O ATOM 838 CB VAL A 56 9.807 10.261 8.513 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.656 9.935 9.452 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.648 9.531 7.187 1.00 0.00 C ATOM 0 H VAL A 56 8.066 11.597 7.292 1.00 0.00 H new ATOM 0 HA VAL A 56 10.029 12.280 9.244 1.00 0.00 H new ATOM 0 HB VAL A 56 10.732 9.922 8.980 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.603 8.857 9.602 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.818 10.428 10.411 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.721 10.287 9.017 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.581 8.458 7.368 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.740 9.873 6.690 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.509 9.739 6.552 1.00 0.00 H new ATOM 850 N ASP A 57 12.157 12.632 8.007 1.00 0.00 N ATOM 851 CA ASP A 57 13.376 12.961 7.278 1.00 0.00 C ATOM 852 C ASP A 57 14.246 11.723 7.086 1.00 0.00 C ATOM 853 O ASP A 57 14.969 11.606 6.096 1.00 0.00 O ATOM 854 CB ASP A 57 14.163 14.043 8.020 1.00 0.00 C ATOM 855 CG ASP A 57 13.599 15.431 7.788 1.00 0.00 C ATOM 856 OD1 ASP A 57 13.374 15.792 6.614 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.381 16.156 8.781 1.00 0.00 O ATOM 0 H ASP A 57 12.183 12.865 9.000 1.00 0.00 H new ATOM 0 HA ASP A 57 13.092 13.338 6.296 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.156 13.825 9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 57 15.203 14.018 7.696 1.00 0.00 H new ATOM 862 N LYS A 58 14.173 10.801 8.040 1.00 0.00 N ATOM 863 CA LYS A 58 14.953 9.571 7.977 1.00 0.00 C ATOM 864 C LYS A 58 14.131 8.380 8.461 1.00 0.00 C ATOM 865 O LYS A 58 13.334 8.500 9.391 1.00 0.00 O ATOM 866 CB LYS A 58 16.223 9.704 8.821 1.00 0.00 C ATOM 867 CG LYS A 58 15.952 10.035 10.279 1.00 0.00 C ATOM 868 CD LYS A 58 17.209 10.514 10.984 1.00 0.00 C ATOM 869 CE LYS A 58 17.506 11.972 10.667 1.00 0.00 C ATOM 870 NZ LYS A 58 18.901 12.345 11.028 1.00 0.00 N ATOM 0 H LYS A 58 13.581 10.883 8.867 1.00 0.00 H new ATOM 0 HA LYS A 58 15.231 9.400 6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.784 8.771 8.767 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.855 10.482 8.392 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.183 10.805 10.342 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.562 9.153 10.787 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.092 10.391 12.061 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.054 9.896 10.682 1.00 0.00 H new ATOM 0 HE2 LYS A 58 17.345 12.153 9.604 1.00 0.00 H new ATOM 0 HE3 LYS A 58 16.808 12.611 11.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.064 13.346 10.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 19.047 12.197 12.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.568 11.753 10.493 1.00 0.00 H new ATOM 884 N CYS A 59 14.331 7.231 7.824 1.00 0.00 N ATOM 885 CA CYS A 59 13.610 6.018 8.189 1.00 0.00 C ATOM 886 C CYS A 59 13.341 5.977 9.690 1.00 0.00 C ATOM 887 O CYS A 59 14.259 5.968 10.511 1.00 0.00 O ATOM 888 CB CYS A 59 14.405 4.781 7.768 1.00 0.00 C ATOM 889 SG CYS A 59 13.433 3.240 7.759 1.00 0.00 S ATOM 0 H CYS A 59 14.987 7.115 7.052 1.00 0.00 H new ATOM 0 HA CYS A 59 12.654 6.022 7.666 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.813 4.946 6.771 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.252 4.660 8.443 1.00 0.00 H new ATOM 0 HG CYS A 59 14.202 2.240 8.074 1.00 0.00 H new ATOM 894 N PRO A 60 12.052 5.951 10.060 1.00 0.00 N ATOM 895 CA PRO A 60 11.631 5.909 11.463 1.00 0.00 C ATOM 896 C PRO A 60 11.949 4.572 12.124 1.00 0.00 C ATOM 897 O PRO A 60 11.595 4.340 13.280 1.00 0.00 O ATOM 898 CB PRO A 60 10.117 6.121 11.386 1.00 0.00 C ATOM 899 CG PRO A 60 9.736 5.644 10.027 1.00 0.00 C ATOM 900 CD PRO A 60 10.905 5.959 9.135 1.00 0.00 C ATOM 0 HA PRO A 60 12.149 6.654 12.066 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.599 5.559 12.163 1.00 0.00 H new ATOM 0 HB3 PRO A 60 9.857 7.170 11.525 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.527 4.574 10.033 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.832 6.143 9.677 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.020 5.216 8.346 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.789 6.927 8.647 1.00 0.00 H new ATOM 908 N MET A 61 12.620 3.696 11.384 1.00 0.00 N ATOM 909 CA MET A 61 12.987 2.382 11.900 1.00 0.00 C ATOM 910 C MET A 61 14.491 2.154 11.786 1.00 0.00 C ATOM 911 O MET A 61 15.093 1.486 12.627 1.00 0.00 O ATOM 912 CB MET A 61 12.234 1.285 11.144 1.00 0.00 C ATOM 913 CG MET A 61 10.723 1.384 11.275 1.00 0.00 C ATOM 914 SD MET A 61 10.090 0.493 12.709 1.00 0.00 S ATOM 915 CE MET A 61 8.386 1.044 12.726 1.00 0.00 C ATOM 0 H MET A 61 12.921 3.872 10.425 1.00 0.00 H new ATOM 0 HA MET A 61 12.710 2.343 12.954 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.503 1.332 10.089 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.559 0.312 11.513 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.437 2.433 11.349 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.257 0.989 10.372 1.00 0.00 H new ATOM 0 HE1 MET A 61 7.831 0.486 13.480 1.00 0.00 H new ATOM 0 HE2 MET A 61 8.350 2.108 12.962 1.00 0.00 H new ATOM 0 HE3 MET A 61 7.939 0.874 11.747 1.00 0.00 H new ATOM 925 N CYS A 62 15.092 2.713 10.741 1.00 0.00 N ATOM 926 CA CYS A 62 16.525 2.570 10.516 1.00 0.00 C ATOM 927 C CYS A 62 17.238 3.908 10.687 1.00 0.00 C ATOM 928 O CYS A 62 18.458 3.996 10.545 1.00 0.00 O ATOM 929 CB CYS A 62 16.790 2.013 9.116 1.00 0.00 C ATOM 930 SG CYS A 62 15.695 0.635 8.645 1.00 0.00 S ATOM 0 H CYS A 62 14.608 3.270 10.036 1.00 0.00 H new ATOM 0 HA CYS A 62 16.916 1.872 11.257 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.677 2.817 8.389 1.00 0.00 H new ATOM 0 HB3 CYS A 62 17.825 1.676 9.061 1.00 0.00 H new ATOM 0 HG CYS A 62 15.772 0.438 7.362 1.00 0.00 H new ATOM 935 N TYR A 63 16.469 4.947 10.992 1.00 0.00 N ATOM 936 CA TYR A 63 17.026 6.282 11.179 1.00 0.00 C ATOM 937 C TYR A 63 17.959 6.649 10.029 1.00 0.00 C ATOM 938 O TYR A 63 18.858 7.477 10.182 1.00 0.00 O ATOM 939 CB TYR A 63 17.781 6.360 12.507 1.00 0.00 C ATOM 940 CG TYR A 63 16.970 5.890 13.694 1.00 0.00 C ATOM 941 CD1 TYR A 63 15.700 6.399 13.937 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.474 4.939 14.572 1.00 0.00 C ATOM 943 CE1 TYR A 63 14.955 5.973 15.020 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.735 4.506 15.656 1.00 0.00 C ATOM 945 CZ TYR A 63 15.477 5.026 15.876 1.00 0.00 C ATOM 946 OH TYR A 63 14.739 4.599 16.956 1.00 0.00 O ATOM 0 H TYR A 63 15.458 4.891 11.115 1.00 0.00 H new ATOM 0 HA TYR A 63 16.201 6.994 11.195 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.687 5.758 12.436 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.095 7.390 12.677 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.288 7.140 13.268 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.460 4.531 14.405 1.00 0.00 H new ATOM 0 HE1 TYR A 63 13.970 6.379 15.195 1.00 0.00 H new ATOM 0 HE2 TYR A 63 17.141 3.764 16.328 1.00 0.00 H new ATOM 0 HH TYR A 63 15.250 3.930 17.457 1.00 0.00 H new ATOM 956 N THR A 64 17.737 6.029 8.874 1.00 0.00 N ATOM 957 CA THR A 64 18.556 6.289 7.697 1.00 0.00 C ATOM 958 C THR A 64 17.962 7.409 6.851 1.00 0.00 C ATOM 959 O THR A 64 16.864 7.277 6.311 1.00 0.00 O ATOM 960 CB THR A 64 18.705 5.027 6.827 1.00 0.00 C ATOM 961 OG1 THR A 64 19.540 4.071 7.488 1.00 0.00 O ATOM 962 CG2 THR A 64 19.298 5.373 5.469 1.00 0.00 C ATOM 0 H THR A 64 16.996 5.343 8.729 1.00 0.00 H new ATOM 0 HA THR A 64 19.540 6.592 8.056 1.00 0.00 H new ATOM 0 HB THR A 64 17.714 4.599 6.675 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.260 3.983 8.423 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.394 4.466 4.872 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.644 6.078 4.955 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.281 5.823 5.605 1.00 0.00 H new ATOM 970 N VAL A 65 18.695 8.512 6.739 1.00 0.00 N ATOM 971 CA VAL A 65 18.242 9.655 5.956 1.00 0.00 C ATOM 972 C VAL A 65 17.532 9.204 4.684 1.00 0.00 C ATOM 973 O VAL A 65 17.884 8.182 4.095 1.00 0.00 O ATOM 974 CB VAL A 65 19.416 10.577 5.577 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.927 11.744 4.733 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.128 11.073 6.826 1.00 0.00 C ATOM 0 H VAL A 65 19.606 8.638 7.181 1.00 0.00 H new ATOM 0 HA VAL A 65 17.542 10.209 6.582 1.00 0.00 H new ATOM 0 HB VAL A 65 20.129 10.004 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.770 12.385 4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.466 11.365 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.194 12.320 5.298 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.955 11.723 6.540 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.427 11.630 7.448 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.513 10.222 7.387 1.00 0.00 H new ATOM 986 N ILE A 66 16.533 9.973 4.267 1.00 0.00 N ATOM 987 CA ILE A 66 15.775 9.653 3.063 1.00 0.00 C ATOM 988 C ILE A 66 16.104 10.621 1.932 1.00 0.00 C ATOM 989 O ILE A 66 15.504 11.691 1.821 1.00 0.00 O ATOM 990 CB ILE A 66 14.258 9.686 3.328 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.896 8.737 4.471 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.492 9.320 2.065 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.697 9.187 5.275 1.00 0.00 C ATOM 0 H ILE A 66 16.229 10.822 4.744 1.00 0.00 H new ATOM 0 HA ILE A 66 16.062 8.644 2.768 1.00 0.00 H new ATOM 0 HB ILE A 66 13.977 10.698 3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.697 7.747 4.061 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.754 8.640 5.137 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.421 9.348 2.268 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.730 10.033 1.276 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.775 8.317 1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.499 8.466 6.068 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.900 10.163 5.715 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.827 9.257 4.622 1.00 0.00 H new ATOM 1005 N THR A 67 17.061 10.239 1.092 1.00 0.00 N ATOM 1006 CA THR A 67 17.470 11.072 -0.031 1.00 0.00 C ATOM 1007 C THR A 67 16.612 10.798 -1.261 1.00 0.00 C ATOM 1008 O THR A 67 16.508 11.635 -2.157 1.00 0.00 O ATOM 1009 CB THR A 67 18.950 10.844 -0.390 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.346 11.744 -1.432 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.184 9.409 -0.837 1.00 0.00 C ATOM 0 H THR A 67 17.567 9.357 1.169 1.00 0.00 H new ATOM 0 HA THR A 67 17.335 12.108 0.279 1.00 0.00 H new ATOM 0 HB THR A 67 19.550 11.033 0.500 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.289 11.594 -1.653 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.237 9.272 -1.085 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.910 8.728 -0.032 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.574 9.197 -1.715 1.00 0.00 H new ATOM 1019 N PHE A 68 15.998 9.620 -1.297 1.00 0.00 N ATOM 1020 CA PHE A 68 15.149 9.234 -2.418 1.00 0.00 C ATOM 1021 C PHE A 68 13.763 8.820 -1.932 1.00 0.00 C ATOM 1022 O PHE A 68 13.628 8.097 -0.945 1.00 0.00 O ATOM 1023 CB PHE A 68 15.791 8.087 -3.201 1.00 0.00 C ATOM 1024 CG PHE A 68 15.265 7.950 -4.601 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.637 8.850 -5.586 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.400 6.920 -4.932 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.154 8.726 -6.875 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.914 6.790 -6.220 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.293 7.694 -7.193 1.00 0.00 C ATOM 0 H PHE A 68 16.073 8.916 -0.563 1.00 0.00 H new ATOM 0 HA PHE A 68 15.042 10.097 -3.075 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.869 8.243 -3.240 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.623 7.153 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.312 9.658 -5.344 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.102 6.210 -4.175 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.450 9.436 -7.633 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.239 5.983 -6.465 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.917 7.594 -8.200 1.00 0.00 H new ATOM 1039 N LYS A 69 12.734 9.285 -2.633 1.00 0.00 N ATOM 1040 CA LYS A 69 11.357 8.964 -2.277 1.00 0.00 C ATOM 1041 C LYS A 69 10.667 8.202 -3.403 1.00 0.00 C ATOM 1042 O LYS A 69 9.953 8.790 -4.216 1.00 0.00 O ATOM 1043 CB LYS A 69 10.579 10.243 -1.960 1.00 0.00 C ATOM 1044 CG LYS A 69 11.110 10.995 -0.752 1.00 0.00 C ATOM 1045 CD LYS A 69 10.578 10.412 0.546 1.00 0.00 C ATOM 1046 CE LYS A 69 9.290 11.097 0.978 1.00 0.00 C ATOM 1047 NZ LYS A 69 8.133 10.683 0.137 1.00 0.00 N ATOM 0 H LYS A 69 12.828 9.886 -3.452 1.00 0.00 H new ATOM 0 HA LYS A 69 11.376 8.329 -1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.609 10.901 -2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.533 9.989 -1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.199 10.958 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.827 12.045 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.399 9.344 0.420 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.329 10.519 1.329 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.084 10.859 2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 69 9.415 12.178 0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 7.278 10.626 0.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.986 11.382 -0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.326 9.752 -0.284 1.00 0.00 H new ATOM 1061 N GLN A 70 10.883 6.891 -3.444 1.00 0.00 N ATOM 1062 CA GLN A 70 10.280 6.050 -4.471 1.00 0.00 C ATOM 1063 C GLN A 70 8.884 5.599 -4.056 1.00 0.00 C ATOM 1064 O GLN A 70 8.581 5.498 -2.867 1.00 0.00 O ATOM 1065 CB GLN A 70 11.162 4.830 -4.744 1.00 0.00 C ATOM 1066 CG GLN A 70 11.071 4.321 -6.173 1.00 0.00 C ATOM 1067 CD GLN A 70 9.762 3.611 -6.458 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.036 3.971 -7.384 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.454 2.595 -5.660 1.00 0.00 N ATOM 0 H GLN A 70 11.471 6.389 -2.778 1.00 0.00 H new ATOM 0 HA GLN A 70 10.195 6.640 -5.383 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.199 5.085 -4.523 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.879 4.028 -4.063 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.182 5.159 -6.861 1.00 0.00 H new ATOM 0 HG3 GLN A 70 11.899 3.639 -6.365 1.00 0.00 H new ATOM 0 HE21 GLN A 70 10.086 2.331 -4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.586 2.079 -5.803 1.00 0.00 H new ATOM 1078 N LYS A 71 8.036 5.330 -5.043 1.00 0.00 N ATOM 1079 CA LYS A 71 6.671 4.889 -4.781 1.00 0.00 C ATOM 1080 C LYS A 71 6.479 3.436 -5.200 1.00 0.00 C ATOM 1081 O LYS A 71 7.021 2.996 -6.214 1.00 0.00 O ATOM 1082 CB LYS A 71 5.673 5.782 -5.523 1.00 0.00 C ATOM 1083 CG LYS A 71 4.260 5.226 -5.546 1.00 0.00 C ATOM 1084 CD LYS A 71 3.238 6.313 -5.834 1.00 0.00 C ATOM 1085 CE LYS A 71 3.155 6.619 -7.322 1.00 0.00 C ATOM 1086 NZ LYS A 71 1.952 7.432 -7.654 1.00 0.00 N ATOM 0 H LYS A 71 8.270 5.410 -6.033 1.00 0.00 H new ATOM 0 HA LYS A 71 6.490 4.966 -3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 71 5.660 6.766 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 71 6.016 5.922 -6.548 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.187 4.446 -6.304 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.036 4.759 -4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.259 5.999 -5.471 1.00 0.00 H new ATOM 0 HD3 LYS A 71 3.505 7.219 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.052 7.154 -7.634 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.129 5.685 -7.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.931 7.620 -8.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.095 6.911 -7.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 1.989 8.334 -7.137 1.00 0.00 H new ATOM 1100 N ILE A 72 5.703 2.696 -4.415 1.00 0.00 N ATOM 1101 CA ILE A 72 5.438 1.293 -4.707 1.00 0.00 C ATOM 1102 C ILE A 72 4.118 1.126 -5.454 1.00 0.00 C ATOM 1103 O ILE A 72 3.256 2.005 -5.416 1.00 0.00 O ATOM 1104 CB ILE A 72 5.397 0.447 -3.421 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.262 0.921 -2.509 1.00 0.00 C ATOM 1106 CG2 ILE A 72 6.732 0.521 -2.695 1.00 0.00 C ATOM 1107 CD1 ILE A 72 3.949 -0.041 -1.385 1.00 0.00 C ATOM 0 H ILE A 72 5.247 3.045 -3.572 1.00 0.00 H new ATOM 0 HA ILE A 72 6.256 0.943 -5.336 1.00 0.00 H new ATOM 0 HB ILE A 72 5.211 -0.592 -3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 72 4.528 1.889 -2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.364 1.072 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.687 -0.082 -1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.521 0.141 -3.344 1.00 0.00 H new ATOM 0 HG23 ILE A 72 6.946 1.557 -2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.136 0.359 -0.780 1.00 0.00 H new ATOM 0 HD12 ILE A 72 3.652 -1.003 -1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.834 -0.173 -0.762 1.00 0.00 H new