USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=15 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 29 LYS NZ :NH3+ 180:sc= -0.0083 (180deg=0) USER MOD Set 1.2: A 61 MET CE :methyl 152:sc= -0.143 (180deg=0) USER MOD Set 2.1: A 43 CYS SG : rot 13:sc= 0.252 USER MOD Set 2.2: A 45 HIS :FLIP no HE2:sc= -1.81 F(o=-6.1!,f=-2.6) USER MOD Set 2.3: A 59 CYS SG : rot -146:sc= -0.116 USER MOD Set 2.4: A 62 CYS SG : rot 165:sc= -0.894 USER MOD Set 3.1: A 28 CYS SG : rot -80:sc= -0.251 USER MOD Set 3.2: A 31 CYS SG : rot -50:sc= 0.954 USER MOD Set 3.3: A 49 CYS SG : rot -119:sc= -2.44 USER MOD Set 3.4: A 52 CYS SG : rot 152:sc= 0.711 USER MOD Single : A 32 MET CE :methyl -154:sc= 0 (180deg=-1.12) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -125:sc= 0.34 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.306 X(o=-0.31,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 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -109:sc= -0.264 (180deg=-1.84!) USER MOD Single : A 70 GLN : amide:sc= -1.66! X(o=-1.7!,f=-2.2) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.201 -1.827 6.163 1.00 0.00 N ATOM 397 CA LEU A 27 -0.312 -0.380 6.014 1.00 0.00 C ATOM 398 C LEU A 27 0.669 0.338 6.936 1.00 0.00 C ATOM 399 O LEU A 27 1.392 -0.295 7.706 1.00 0.00 O ATOM 400 CB LEU A 27 -1.740 0.076 6.316 1.00 0.00 C ATOM 401 CG LEU A 27 -2.173 0.002 7.781 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.457 -1.136 8.492 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.906 1.325 8.484 1.00 0.00 C ATOM 0 HA LEU A 27 -0.067 -0.126 4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.850 1.106 5.977 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.426 -0.530 5.724 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.245 -0.194 7.814 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.777 -1.173 9.533 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.699 -2.080 8.004 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.380 -0.971 8.449 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.220 1.254 9.525 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.841 1.551 8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.466 2.119 7.990 1.00 0.00 H new ATOM 415 N CYS A 28 0.687 1.664 6.853 1.00 0.00 N ATOM 416 CA CYS A 28 1.577 2.470 7.680 1.00 0.00 C ATOM 417 C CYS A 28 1.593 1.961 9.119 1.00 0.00 C ATOM 418 O CYS A 28 0.708 1.212 9.534 1.00 0.00 O ATOM 419 CB CYS A 28 1.145 3.937 7.651 1.00 0.00 C ATOM 420 SG CYS A 28 2.369 5.087 8.358 1.00 0.00 S ATOM 0 H CYS A 28 0.095 2.203 6.221 1.00 0.00 H new ATOM 0 HA CYS A 28 2.585 2.387 7.273 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.945 4.225 6.619 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.208 4.040 8.198 1.00 0.00 H new ATOM 0 HG CYS A 28 2.281 5.071 9.655 1.00 0.00 H new ATOM 425 N LYS A 29 2.604 2.373 9.875 1.00 0.00 N ATOM 426 CA LYS A 29 2.736 1.961 11.268 1.00 0.00 C ATOM 427 C LYS A 29 2.698 3.169 12.198 1.00 0.00 C ATOM 428 O LYS A 29 2.132 3.106 13.290 1.00 0.00 O ATOM 429 CB LYS A 29 4.040 1.187 11.471 1.00 0.00 C ATOM 430 CG LYS A 29 5.286 2.017 11.211 1.00 0.00 C ATOM 431 CD LYS A 29 5.857 2.585 12.500 1.00 0.00 C ATOM 432 CE LYS A 29 6.429 1.490 13.386 1.00 0.00 C ATOM 433 NZ LYS A 29 7.890 1.303 13.164 1.00 0.00 N ATOM 0 H LYS A 29 3.345 2.992 9.547 1.00 0.00 H new ATOM 0 HA LYS A 29 1.895 1.312 11.511 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.073 0.808 12.492 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.046 0.321 10.809 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.039 1.401 10.719 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.045 2.832 10.528 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.637 3.309 12.266 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.076 3.121 13.040 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.250 1.738 14.432 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.909 0.553 13.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.242 0.548 13.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.060 1.041 12.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.390 2.189 13.378 1.00 0.00 H new ATOM 447 N ILE A 30 3.303 4.268 11.759 1.00 0.00 N ATOM 448 CA ILE A 30 3.336 5.490 12.552 1.00 0.00 C ATOM 449 C ILE A 30 1.929 6.032 12.785 1.00 0.00 C ATOM 450 O ILE A 30 1.417 5.999 13.904 1.00 0.00 O ATOM 451 CB ILE A 30 4.187 6.579 11.872 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.676 6.267 12.033 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.861 7.946 12.455 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.285 5.591 10.825 1.00 0.00 C ATOM 0 H ILE A 30 3.777 4.337 10.858 1.00 0.00 H new ATOM 0 HA ILE A 30 3.787 5.233 13.510 1.00 0.00 H new ATOM 0 HB ILE A 30 3.951 6.593 10.808 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.214 7.194 12.230 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.813 5.627 12.905 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.470 8.705 11.965 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.806 8.168 12.294 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.073 7.946 13.524 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.342 5.400 11.009 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.772 4.647 10.639 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.180 6.238 9.954 1.00 0.00 H new ATOM 466 N CYS A 31 1.309 6.529 11.720 1.00 0.00 N ATOM 467 CA CYS A 31 -0.040 7.077 11.807 1.00 0.00 C ATOM 468 C CYS A 31 -1.082 5.963 11.792 1.00 0.00 C ATOM 469 O CYS A 31 -2.061 6.005 12.536 1.00 0.00 O ATOM 470 CB CYS A 31 -0.295 8.045 10.650 1.00 0.00 C ATOM 471 SG CYS A 31 -0.384 7.244 9.016 1.00 0.00 S ATOM 0 H CYS A 31 1.719 6.564 10.787 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.126 7.617 12.750 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.229 8.576 10.834 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.499 8.792 10.634 1.00 0.00 H new ATOM 0 HG CYS A 31 0.653 6.477 8.851 1.00 0.00 H new ATOM 476 N MET A 32 -0.863 4.967 10.939 1.00 0.00 N ATOM 477 CA MET A 32 -1.782 3.840 10.829 1.00 0.00 C ATOM 478 C MET A 32 -3.148 4.301 10.330 1.00 0.00 C ATOM 479 O MET A 32 -4.183 3.859 10.831 1.00 0.00 O ATOM 480 CB MET A 32 -1.929 3.139 12.180 1.00 0.00 C ATOM 481 CG MET A 32 -0.630 2.545 12.701 1.00 0.00 C ATOM 482 SD MET A 32 -0.897 1.099 13.744 1.00 0.00 S ATOM 483 CE MET A 32 -0.242 -0.199 12.698 1.00 0.00 C ATOM 0 H MET A 32 -0.058 4.918 10.315 1.00 0.00 H new ATOM 0 HA MET A 32 -1.369 3.136 10.107 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.312 3.852 12.910 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.671 2.346 12.090 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.002 2.268 11.858 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.090 3.303 13.269 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.721 -1.145 12.950 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.440 0.041 11.653 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.834 -0.284 12.854 1.00 0.00 H new ATOM 493 N ASP A 33 -3.144 5.190 9.343 1.00 0.00 N ATOM 494 CA ASP A 33 -4.384 5.709 8.777 1.00 0.00 C ATOM 495 C ASP A 33 -4.583 5.204 7.351 1.00 0.00 C ATOM 496 O ASP A 33 -5.623 4.632 7.025 1.00 0.00 O ATOM 497 CB ASP A 33 -4.375 7.238 8.793 1.00 0.00 C ATOM 498 CG ASP A 33 -4.969 7.807 10.067 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.862 7.143 11.120 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.539 8.916 10.012 1.00 0.00 O ATOM 0 H ASP A 33 -2.296 5.566 8.918 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.212 5.352 9.389 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.351 7.594 8.683 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.936 7.611 7.936 1.00 0.00 H new ATOM 505 N ARG A 34 -3.581 5.421 6.507 1.00 0.00 N ATOM 506 CA ARG A 34 -3.647 4.990 5.115 1.00 0.00 C ATOM 507 C ARG A 34 -2.704 3.818 4.863 1.00 0.00 C ATOM 508 O ARG A 34 -2.086 3.296 5.790 1.00 0.00 O ATOM 509 CB ARG A 34 -3.296 6.151 4.182 1.00 0.00 C ATOM 510 CG ARG A 34 -1.941 6.776 4.471 1.00 0.00 C ATOM 511 CD ARG A 34 -1.651 7.936 3.531 1.00 0.00 C ATOM 512 NE ARG A 34 -1.366 7.481 2.173 1.00 0.00 N ATOM 513 CZ ARG A 34 -2.306 7.244 1.265 1.00 0.00 C ATOM 514 NH1 ARG A 34 -3.585 7.418 1.569 1.00 0.00 N ATOM 515 NH2 ARG A 34 -1.968 6.832 0.050 1.00 0.00 N ATOM 0 H ARG A 34 -2.713 5.893 6.762 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.667 4.664 4.910 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.310 5.795 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.066 6.918 4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.913 7.127 5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.162 6.021 4.370 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.506 8.612 3.515 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.801 8.505 3.909 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.392 7.337 1.907 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.849 7.735 2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.305 7.235 0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.985 6.697 -0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.691 6.650 -0.646 1.00 0.00 H new ATOM 529 N ASN A 35 -2.598 3.410 3.603 1.00 0.00 N ATOM 530 CA ASN A 35 -1.731 2.299 3.229 1.00 0.00 C ATOM 531 C ASN A 35 -0.340 2.799 2.848 1.00 0.00 C ATOM 532 O ASN A 35 -0.154 3.979 2.549 1.00 0.00 O ATOM 533 CB ASN A 35 -2.341 1.518 2.064 1.00 0.00 C ATOM 534 CG ASN A 35 -3.749 1.041 2.362 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.725 1.738 2.084 1.00 0.00 O ATOM 536 ND2 ASN A 35 -3.861 -0.153 2.932 1.00 0.00 N ATOM 0 H ASN A 35 -3.102 3.832 2.823 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.637 1.638 4.091 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.354 2.149 1.175 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.710 0.659 1.836 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.783 -0.526 3.157 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.025 -0.697 3.145 1.00 0.00 H new ATOM 543 N ILE A 36 0.632 1.893 2.861 1.00 0.00 N ATOM 544 CA ILE A 36 2.004 2.241 2.515 1.00 0.00 C ATOM 545 C ILE A 36 2.222 2.186 1.007 1.00 0.00 C ATOM 546 O ILE A 36 1.996 1.155 0.374 1.00 0.00 O ATOM 547 CB ILE A 36 3.013 1.303 3.203 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.609 -0.158 2.995 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.110 1.625 4.687 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.784 -1.109 2.937 1.00 0.00 C ATOM 0 H ILE A 36 0.495 0.913 3.107 1.00 0.00 H new ATOM 0 HA ILE A 36 2.169 3.260 2.866 1.00 0.00 H new ATOM 0 HB ILE A 36 3.994 1.457 2.753 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.946 -0.462 3.805 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.040 -0.240 2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.827 0.953 5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.440 2.656 4.815 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.132 1.497 5.152 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.422 -2.126 2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.436 -0.831 2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.342 -1.056 3.872 1.00 0.00 H new ATOM 562 N ALA A 37 2.665 3.302 0.438 1.00 0.00 N ATOM 563 CA ALA A 37 2.918 3.380 -0.996 1.00 0.00 C ATOM 564 C ALA A 37 4.248 4.069 -1.282 1.00 0.00 C ATOM 565 O ALA A 37 4.473 4.571 -2.383 1.00 0.00 O ATOM 566 CB ALA A 37 1.781 4.113 -1.693 1.00 0.00 C ATOM 0 H ALA A 37 2.856 4.165 0.948 1.00 0.00 H new ATOM 0 HA ALA A 37 2.974 2.364 -1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.983 4.164 -2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.846 3.578 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.698 5.123 -1.291 1.00 0.00 H new ATOM 572 N ILE A 38 5.125 4.089 -0.284 1.00 0.00 N ATOM 573 CA ILE A 38 6.433 4.715 -0.430 1.00 0.00 C ATOM 574 C ILE A 38 7.485 3.994 0.406 1.00 0.00 C ATOM 575 O ILE A 38 7.173 3.403 1.440 1.00 0.00 O ATOM 576 CB ILE A 38 6.396 6.199 -0.018 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.437 6.978 -0.922 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.792 6.800 -0.075 1.00 0.00 C ATOM 579 CD1 ILE A 38 6.003 7.268 -2.294 1.00 0.00 C ATOM 0 H ILE A 38 4.953 3.679 0.634 1.00 0.00 H new ATOM 0 HA ILE A 38 6.700 4.645 -1.485 1.00 0.00 H new ATOM 0 HB ILE A 38 6.035 6.267 1.008 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.512 6.411 -1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.178 7.920 -0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.749 7.849 0.219 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.449 6.259 0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.180 6.723 -1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.270 7.822 -2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.912 7.861 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.236 6.330 -2.797 1.00 0.00 H new ATOM 591 N VAL A 39 8.733 4.048 -0.048 1.00 0.00 N ATOM 592 CA VAL A 39 9.832 3.402 0.659 1.00 0.00 C ATOM 593 C VAL A 39 11.008 4.356 0.836 1.00 0.00 C ATOM 594 O VAL A 39 10.961 5.505 0.395 1.00 0.00 O ATOM 595 CB VAL A 39 10.315 2.143 -0.085 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.131 1.317 -0.563 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.214 2.525 -1.251 1.00 0.00 C ATOM 0 H VAL A 39 9.008 4.533 -0.902 1.00 0.00 H new ATOM 0 HA VAL A 39 9.451 3.113 1.639 1.00 0.00 H new ATOM 0 HB VAL A 39 10.896 1.534 0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.492 0.432 -1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.530 1.012 0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.520 1.914 -1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.546 1.623 -1.765 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.660 3.156 -1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.081 3.070 -0.878 1.00 0.00 H new ATOM 607 N PHE A 40 12.062 3.874 1.485 1.00 0.00 N ATOM 608 CA PHE A 40 13.251 4.684 1.722 1.00 0.00 C ATOM 609 C PHE A 40 14.442 4.145 0.935 1.00 0.00 C ATOM 610 O PHE A 40 14.473 2.973 0.558 1.00 0.00 O ATOM 611 CB PHE A 40 13.584 4.716 3.215 1.00 0.00 C ATOM 612 CG PHE A 40 12.442 5.177 4.074 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.648 6.242 3.680 1.00 0.00 C ATOM 614 CD2 PHE A 40 12.162 4.545 5.275 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.597 6.669 4.469 1.00 0.00 C ATOM 616 CE2 PHE A 40 11.111 4.968 6.068 1.00 0.00 C ATOM 617 CZ PHE A 40 10.327 6.030 5.664 1.00 0.00 C ATOM 0 H PHE A 40 12.117 2.926 1.857 1.00 0.00 H new ATOM 0 HA PHE A 40 13.042 5.698 1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.888 3.719 3.533 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.437 5.375 3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.853 6.744 2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.771 3.713 5.595 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.987 7.502 4.152 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.904 4.468 7.003 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.504 6.361 6.281 1.00 0.00 H new ATOM 627 N VAL A 41 15.422 5.009 0.690 1.00 0.00 N ATOM 628 CA VAL A 41 16.616 4.621 -0.052 1.00 0.00 C ATOM 629 C VAL A 41 17.880 5.105 0.650 1.00 0.00 C ATOM 630 O VAL A 41 17.944 6.220 1.170 1.00 0.00 O ATOM 631 CB VAL A 41 16.593 5.180 -1.487 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.913 4.905 -2.189 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.430 4.589 -2.269 1.00 0.00 C ATOM 0 H VAL A 41 15.413 5.982 0.995 1.00 0.00 H new ATOM 0 HA VAL A 41 16.621 3.532 -0.095 1.00 0.00 H new ATOM 0 HB VAL A 41 16.456 6.260 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.877 5.307 -3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.724 5.381 -1.638 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.085 3.830 -2.232 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.428 4.995 -3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.534 3.505 -2.313 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.492 4.843 -1.775 1.00 0.00 H new ATOM 643 N PRO A 42 18.913 4.249 0.666 1.00 0.00 N ATOM 644 CA PRO A 42 18.849 2.920 0.052 1.00 0.00 C ATOM 645 C PRO A 42 17.925 1.974 0.811 1.00 0.00 C ATOM 646 O PRO A 42 17.041 1.349 0.225 1.00 0.00 O ATOM 647 CB PRO A 42 20.296 2.426 0.122 1.00 0.00 C ATOM 648 CG PRO A 42 20.893 3.168 1.268 1.00 0.00 C ATOM 649 CD PRO A 42 20.222 4.513 1.287 1.00 0.00 C ATOM 0 HA PRO A 42 18.446 2.958 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.340 1.349 0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.830 2.633 -0.805 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.728 2.637 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.971 3.272 1.146 1.00 0.00 H new ATOM 0 HD2 PRO A 42 20.116 4.895 2.302 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.791 5.254 0.726 1.00 0.00 H new ATOM 657 N CYS A 43 18.136 1.873 2.119 1.00 0.00 N ATOM 658 CA CYS A 43 17.323 1.003 2.960 1.00 0.00 C ATOM 659 C CYS A 43 15.845 1.126 2.602 1.00 0.00 C ATOM 660 O CYS A 43 15.221 2.160 2.841 1.00 0.00 O ATOM 661 CB CYS A 43 17.531 1.346 4.437 1.00 0.00 C ATOM 662 SG CYS A 43 16.716 2.887 4.964 1.00 0.00 S ATOM 0 H CYS A 43 18.864 2.383 2.620 1.00 0.00 H new ATOM 0 HA CYS A 43 17.637 -0.026 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 43 17.157 0.523 5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.600 1.428 4.633 1.00 0.00 H new ATOM 0 HG CYS A 43 15.883 3.274 4.044 1.00 0.00 H new ATOM 667 N GLY A 44 15.290 0.064 2.026 1.00 0.00 N ATOM 668 CA GLY A 44 13.890 0.073 1.644 1.00 0.00 C ATOM 669 C GLY A 44 12.978 -0.367 2.772 1.00 0.00 C ATOM 670 O GLY A 44 12.841 -1.562 3.039 1.00 0.00 O ATOM 0 H GLY A 44 15.785 -0.803 1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.610 1.077 1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.746 -0.585 0.787 1.00 0.00 H new ATOM 674 N HIS A 45 12.353 0.599 3.437 1.00 0.00 N ATOM 675 CA HIS A 45 11.450 0.304 4.544 1.00 0.00 C ATOM 676 C HIS A 45 10.103 0.992 4.344 1.00 0.00 C ATOM 677 O HIS A 45 9.955 2.184 4.618 1.00 0.00 O ATOM 678 CB HIS A 45 12.071 0.750 5.869 1.00 0.00 C ATOM 679 CG HIS A 45 13.234 -0.090 6.297 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.279 -1.323 6.855 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.545 0.319 6.170 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.602 -1.633 7.052 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 15.345 -0.626 6.630 1.00 0.00 N flip ATOM 0 H HIS A 45 12.455 1.592 3.229 1.00 0.00 H new ATOM 0 HA HIS A 45 11.288 -0.774 4.571 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.396 1.787 5.778 1.00 0.00 H new ATOM 0 HB3 HIS A 45 11.307 0.722 6.646 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.479 -1.912 7.086 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.867 1.264 5.759 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.974 -2.551 7.482 1.00 0.00 H new ATOM 691 N LEU A 46 9.123 0.234 3.863 1.00 0.00 N ATOM 692 CA LEU A 46 7.787 0.770 3.625 1.00 0.00 C ATOM 693 C LEU A 46 6.972 0.794 4.914 1.00 0.00 C ATOM 694 O LEU A 46 5.813 0.381 4.935 1.00 0.00 O ATOM 695 CB LEU A 46 7.064 -0.062 2.566 1.00 0.00 C ATOM 696 CG LEU A 46 7.175 -1.580 2.714 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.447 -2.089 2.055 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.137 -1.977 4.182 1.00 0.00 C ATOM 0 H LEU A 46 9.229 -0.753 3.630 1.00 0.00 H new ATOM 0 HA LEU A 46 7.892 1.793 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.008 0.208 2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.452 0.217 1.586 1.00 0.00 H new ATOM 0 HG LEU A 46 6.322 -2.038 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.509 -3.171 2.171 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.433 -1.837 0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.312 -1.624 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.217 -3.061 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.969 -1.509 4.707 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.197 -1.646 4.624 1.00 0.00 H new ATOM 710 N VAL A 47 7.586 1.281 5.988 1.00 0.00 N ATOM 711 CA VAL A 47 6.916 1.362 7.280 1.00 0.00 C ATOM 712 C VAL A 47 6.147 2.671 7.420 1.00 0.00 C ATOM 713 O VAL A 47 5.687 3.022 8.507 1.00 0.00 O ATOM 714 CB VAL A 47 7.921 1.243 8.441 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.385 -0.196 8.602 1.00 0.00 C ATOM 716 CG2 VAL A 47 9.106 2.172 8.218 1.00 0.00 C ATOM 0 H VAL A 47 8.546 1.625 5.988 1.00 0.00 H new ATOM 0 HA VAL A 47 6.217 0.527 7.327 1.00 0.00 H new ATOM 0 HB VAL A 47 7.421 1.543 9.362 1.00 0.00 H new ATOM 0 HG11 VAL A 47 9.094 -0.259 9.427 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.526 -0.834 8.812 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.867 -0.528 7.683 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.806 2.075 9.048 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.607 1.905 7.288 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.755 3.202 8.159 1.00 0.00 H new ATOM 726 N THR A 48 6.011 3.392 6.312 1.00 0.00 N ATOM 727 CA THR A 48 5.298 4.664 6.310 1.00 0.00 C ATOM 728 C THR A 48 4.503 4.847 5.022 1.00 0.00 C ATOM 729 O THR A 48 4.793 4.213 4.006 1.00 0.00 O ATOM 730 CB THR A 48 6.266 5.850 6.476 1.00 0.00 C ATOM 731 OG1 THR A 48 7.172 5.902 5.368 1.00 0.00 O ATOM 732 CG2 THR A 48 7.050 5.732 7.774 1.00 0.00 C ATOM 0 H THR A 48 6.385 3.117 5.404 1.00 0.00 H new ATOM 0 HA THR A 48 4.612 4.643 7.157 1.00 0.00 H new ATOM 0 HB THR A 48 5.679 6.768 6.508 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.094 5.889 5.699 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.727 6.581 7.869 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.359 5.723 8.617 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.627 4.807 7.768 1.00 0.00 H new ATOM 740 N CYS A 49 3.501 5.717 5.070 1.00 0.00 N ATOM 741 CA CYS A 49 2.664 5.984 3.906 1.00 0.00 C ATOM 742 C CYS A 49 3.139 7.233 3.169 1.00 0.00 C ATOM 743 O CYS A 49 4.112 7.872 3.570 1.00 0.00 O ATOM 744 CB CYS A 49 1.203 6.154 4.331 1.00 0.00 C ATOM 745 SG CYS A 49 0.935 7.471 5.560 1.00 0.00 S ATOM 0 H CYS A 49 3.248 6.250 5.902 1.00 0.00 H new ATOM 0 HA CYS A 49 2.743 5.133 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.601 6.368 3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.843 5.210 4.741 1.00 0.00 H new ATOM 0 HG CYS A 49 0.433 6.958 6.644 1.00 0.00 H new ATOM 750 N LYS A 50 2.444 7.577 2.090 1.00 0.00 N ATOM 751 CA LYS A 50 2.793 8.749 1.297 1.00 0.00 C ATOM 752 C LYS A 50 2.983 9.972 2.188 1.00 0.00 C ATOM 753 O LYS A 50 3.936 10.733 2.017 1.00 0.00 O ATOM 754 CB LYS A 50 1.705 9.028 0.256 1.00 0.00 C ATOM 755 CG LYS A 50 1.877 10.355 -0.462 1.00 0.00 C ATOM 756 CD LYS A 50 1.032 10.420 -1.723 1.00 0.00 C ATOM 757 CE LYS A 50 0.965 11.835 -2.277 1.00 0.00 C ATOM 758 NZ LYS A 50 -0.059 11.962 -3.352 1.00 0.00 N ATOM 0 H LYS A 50 1.635 7.060 1.745 1.00 0.00 H new ATOM 0 HA LYS A 50 3.734 8.544 0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.703 8.224 -0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.732 9.013 0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.599 11.170 0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.927 10.498 -0.719 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.450 9.752 -2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.025 10.065 -1.506 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.733 12.530 -1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.941 12.118 -2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.074 12.941 -3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.176 11.317 -4.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.995 11.717 -2.971 1.00 0.00 H new ATOM 772 N GLN A 51 2.073 10.154 3.139 1.00 0.00 N ATOM 773 CA GLN A 51 2.143 11.284 4.058 1.00 0.00 C ATOM 774 C GLN A 51 3.362 11.172 4.967 1.00 0.00 C ATOM 775 O GLN A 51 4.300 11.964 4.866 1.00 0.00 O ATOM 776 CB GLN A 51 0.869 11.363 4.901 1.00 0.00 C ATOM 777 CG GLN A 51 -0.373 11.706 4.095 1.00 0.00 C ATOM 778 CD GLN A 51 -1.635 11.700 4.936 1.00 0.00 C ATOM 779 OE1 GLN A 51 -2.314 12.720 5.065 1.00 0.00 O ATOM 780 NE2 GLN A 51 -1.956 10.549 5.514 1.00 0.00 N ATOM 0 H GLN A 51 1.278 9.533 3.293 1.00 0.00 H new ATOM 0 HA GLN A 51 2.236 12.195 3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.715 10.407 5.402 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.005 12.113 5.680 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.247 12.690 3.642 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.481 10.991 3.279 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.365 9.729 5.380 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.794 10.485 6.092 1.00 0.00 H new ATOM 789 N CYS A 52 3.343 10.184 5.856 1.00 0.00 N ATOM 790 CA CYS A 52 4.446 9.969 6.784 1.00 0.00 C ATOM 791 C CYS A 52 5.787 10.019 6.057 1.00 0.00 C ATOM 792 O CYS A 52 6.644 10.845 6.371 1.00 0.00 O ATOM 793 CB CYS A 52 4.288 8.621 7.492 1.00 0.00 C ATOM 794 SG CYS A 52 2.980 8.597 8.760 1.00 0.00 S ATOM 0 H CYS A 52 2.575 9.520 5.953 1.00 0.00 H new ATOM 0 HA CYS A 52 4.425 10.767 7.526 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.072 7.855 6.748 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.236 8.354 7.958 1.00 0.00 H new ATOM 0 HG CYS A 52 2.508 7.391 8.874 1.00 0.00 H new ATOM 799 N ALA A 53 5.960 9.131 5.084 1.00 0.00 N ATOM 800 CA ALA A 53 7.194 9.076 4.310 1.00 0.00 C ATOM 801 C ALA A 53 7.756 10.473 4.072 1.00 0.00 C ATOM 802 O ALA A 53 8.968 10.680 4.114 1.00 0.00 O ATOM 803 CB ALA A 53 6.955 8.368 2.985 1.00 0.00 C ATOM 0 H ALA A 53 5.261 8.440 4.813 1.00 0.00 H new ATOM 0 HA ALA A 53 7.928 8.511 4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.885 8.334 2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.607 7.352 3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.201 8.910 2.414 1.00 0.00 H new ATOM 809 N GLU A 54 6.866 11.429 3.822 1.00 0.00 N ATOM 810 CA GLU A 54 7.275 12.807 3.576 1.00 0.00 C ATOM 811 C GLU A 54 7.616 13.515 4.884 1.00 0.00 C ATOM 812 O GLU A 54 8.637 14.195 4.986 1.00 0.00 O ATOM 813 CB GLU A 54 6.168 13.568 2.845 1.00 0.00 C ATOM 814 CG GLU A 54 6.012 13.166 1.388 1.00 0.00 C ATOM 815 CD GLU A 54 5.481 14.294 0.525 1.00 0.00 C ATOM 816 OE1 GLU A 54 4.360 14.772 0.795 1.00 0.00 O ATOM 817 OE2 GLU A 54 6.189 14.699 -0.421 1.00 0.00 O ATOM 0 H GLU A 54 5.858 11.275 3.785 1.00 0.00 H new ATOM 0 HA GLU A 54 8.167 12.788 2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.223 13.402 3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.377 14.636 2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.977 12.840 1.000 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.337 12.313 1.321 1.00 0.00 H new ATOM 824 N ALA A 55 6.754 13.351 5.882 1.00 0.00 N ATOM 825 CA ALA A 55 6.964 13.972 7.183 1.00 0.00 C ATOM 826 C ALA A 55 8.299 13.548 7.785 1.00 0.00 C ATOM 827 O ALA A 55 9.084 14.385 8.231 1.00 0.00 O ATOM 828 CB ALA A 55 5.822 13.621 8.126 1.00 0.00 C ATOM 0 H ALA A 55 5.903 12.793 5.814 1.00 0.00 H new ATOM 0 HA ALA A 55 6.986 15.053 7.043 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.992 14.092 9.094 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.882 13.980 7.708 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.773 12.539 8.252 1.00 0.00 H new ATOM 834 N VAL A 56 8.550 12.243 7.796 1.00 0.00 N ATOM 835 CA VAL A 56 9.791 11.708 8.343 1.00 0.00 C ATOM 836 C VAL A 56 10.993 12.154 7.519 1.00 0.00 C ATOM 837 O VAL A 56 11.137 11.776 6.356 1.00 0.00 O ATOM 838 CB VAL A 56 9.763 10.169 8.397 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.673 9.687 9.342 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.566 9.591 7.004 1.00 0.00 C ATOM 0 H VAL A 56 7.910 11.537 7.432 1.00 0.00 H new ATOM 0 HA VAL A 56 9.884 12.099 9.356 1.00 0.00 H new ATOM 0 HB VAL A 56 10.722 9.819 8.779 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.669 8.597 9.367 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.863 10.072 10.344 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.705 10.046 8.994 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.549 8.503 7.061 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.622 9.948 6.592 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.386 9.908 6.359 1.00 0.00 H new ATOM 850 N ASP A 57 11.854 12.961 8.129 1.00 0.00 N ATOM 851 CA ASP A 57 13.046 13.459 7.452 1.00 0.00 C ATOM 852 C ASP A 57 13.975 12.311 7.070 1.00 0.00 C ATOM 853 O ASP A 57 14.632 12.348 6.030 1.00 0.00 O ATOM 854 CB ASP A 57 13.787 14.455 8.345 1.00 0.00 C ATOM 855 CG ASP A 57 13.158 15.834 8.321 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.245 16.083 9.135 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.578 16.664 7.487 1.00 0.00 O ATOM 0 H ASP A 57 11.749 13.284 9.091 1.00 0.00 H new ATOM 0 HA ASP A 57 12.730 13.965 6.540 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.798 14.082 9.369 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.825 14.527 8.021 1.00 0.00 H new ATOM 862 N LYS A 58 14.024 11.290 7.920 1.00 0.00 N ATOM 863 CA LYS A 58 14.872 10.129 7.673 1.00 0.00 C ATOM 864 C LYS A 58 14.243 8.865 8.250 1.00 0.00 C ATOM 865 O LYS A 58 13.508 8.919 9.236 1.00 0.00 O ATOM 866 CB LYS A 58 16.259 10.346 8.282 1.00 0.00 C ATOM 867 CG LYS A 58 16.229 10.649 9.771 1.00 0.00 C ATOM 868 CD LYS A 58 17.630 10.705 10.356 1.00 0.00 C ATOM 869 CE LYS A 58 18.258 12.077 10.169 1.00 0.00 C ATOM 870 NZ LYS A 58 19.704 12.079 10.523 1.00 0.00 N ATOM 0 H LYS A 58 13.487 11.243 8.786 1.00 0.00 H new ATOM 0 HA LYS A 58 14.972 10.005 6.595 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.864 9.455 8.113 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.750 11.168 7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.725 11.601 9.940 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.648 9.885 10.287 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.592 10.463 11.418 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.255 9.950 9.879 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.138 12.393 9.133 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.732 12.804 10.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 20.095 13.032 10.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 19.818 11.802 11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 20.211 11.404 9.916 1.00 0.00 H new ATOM 884 N CYS A 59 14.539 7.727 7.630 1.00 0.00 N ATOM 885 CA CYS A 59 14.004 6.448 8.082 1.00 0.00 C ATOM 886 C CYS A 59 13.932 6.397 9.605 1.00 0.00 C ATOM 887 O CYS A 59 14.947 6.434 10.302 1.00 0.00 O ATOM 888 CB CYS A 59 14.869 5.298 7.562 1.00 0.00 C ATOM 889 SG CYS A 59 14.133 3.649 7.799 1.00 0.00 S ATOM 0 H CYS A 59 15.147 7.665 6.813 1.00 0.00 H new ATOM 0 HA CYS A 59 12.995 6.343 7.684 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.057 5.451 6.499 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.836 5.328 8.065 1.00 0.00 H new ATOM 0 HG CYS A 59 15.075 2.782 8.025 1.00 0.00 H new ATOM 894 N PRO A 60 12.703 6.309 10.137 1.00 0.00 N ATOM 895 CA PRO A 60 12.468 6.249 11.582 1.00 0.00 C ATOM 896 C PRO A 60 12.933 4.931 12.191 1.00 0.00 C ATOM 897 O PRO A 60 12.655 4.642 13.355 1.00 0.00 O ATOM 898 CB PRO A 60 10.948 6.387 11.700 1.00 0.00 C ATOM 899 CG PRO A 60 10.421 5.890 10.399 1.00 0.00 C ATOM 900 CD PRO A 60 11.449 6.260 9.366 1.00 0.00 C ATOM 0 HA PRO A 60 13.022 7.020 12.118 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.561 5.801 12.534 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.657 7.423 11.876 1.00 0.00 H new ATOM 0 HG2 PRO A 60 10.267 4.811 10.427 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.457 6.344 10.170 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.498 5.522 8.565 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.225 7.220 8.901 1.00 0.00 H new ATOM 908 N MET A 61 13.641 4.134 11.397 1.00 0.00 N ATOM 909 CA MET A 61 14.145 2.847 11.860 1.00 0.00 C ATOM 910 C MET A 61 15.660 2.766 11.699 1.00 0.00 C ATOM 911 O MET A 61 16.365 2.298 12.593 1.00 0.00 O ATOM 912 CB MET A 61 13.477 1.706 11.089 1.00 0.00 C ATOM 913 CG MET A 61 11.961 1.706 11.198 1.00 0.00 C ATOM 914 SD MET A 61 11.219 0.194 10.554 1.00 0.00 S ATOM 915 CE MET A 61 10.612 -0.555 12.063 1.00 0.00 C ATOM 0 H MET A 61 13.878 4.357 10.430 1.00 0.00 H new ATOM 0 HA MET A 61 13.904 2.751 12.919 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.758 1.775 10.038 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.860 0.755 11.459 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.676 1.830 12.243 1.00 0.00 H new ATOM 0 HG3 MET A 61 11.561 2.562 10.655 1.00 0.00 H new ATOM 0 HE1 MET A 61 9.747 -1.179 11.837 1.00 0.00 H new ATOM 0 HE2 MET A 61 11.397 -1.169 12.506 1.00 0.00 H new ATOM 0 HE3 MET A 61 10.322 0.226 12.766 1.00 0.00 H new ATOM 925 N CYS A 62 16.154 3.225 10.554 1.00 0.00 N ATOM 926 CA CYS A 62 17.584 3.204 10.275 1.00 0.00 C ATOM 927 C CYS A 62 18.174 4.610 10.350 1.00 0.00 C ATOM 928 O CYS A 62 19.386 4.793 10.235 1.00 0.00 O ATOM 929 CB CYS A 62 17.847 2.603 8.892 1.00 0.00 C ATOM 930 SG CYS A 62 16.850 1.123 8.524 1.00 0.00 S ATOM 0 H CYS A 62 15.584 3.616 9.804 1.00 0.00 H new ATOM 0 HA CYS A 62 18.067 2.585 11.031 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.647 3.361 8.134 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.903 2.345 8.814 1.00 0.00 H new ATOM 0 HG CYS A 62 16.889 0.880 7.247 1.00 0.00 H new ATOM 935 N TYR A 63 17.308 5.598 10.545 1.00 0.00 N ATOM 936 CA TYR A 63 17.742 6.987 10.634 1.00 0.00 C ATOM 937 C TYR A 63 18.566 7.380 9.412 1.00 0.00 C ATOM 938 O TYR A 63 19.489 8.190 9.503 1.00 0.00 O ATOM 939 CB TYR A 63 18.560 7.207 11.907 1.00 0.00 C ATOM 940 CG TYR A 63 17.922 6.623 13.146 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.602 6.910 13.473 1.00 0.00 C ATOM 942 CD2 TYR A 63 18.637 5.783 13.991 1.00 0.00 C ATOM 943 CE1 TYR A 63 16.014 6.379 14.605 1.00 0.00 C ATOM 944 CE2 TYR A 63 18.057 5.246 15.124 1.00 0.00 C ATOM 945 CZ TYR A 63 16.746 5.547 15.427 1.00 0.00 C ATOM 946 OH TYR A 63 16.165 5.015 16.555 1.00 0.00 O ATOM 0 H TYR A 63 16.302 5.463 10.644 1.00 0.00 H new ATOM 0 HA TYR A 63 16.853 7.617 10.668 1.00 0.00 H new ATOM 0 HB2 TYR A 63 19.548 6.765 11.775 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.706 8.277 12.054 1.00 0.00 H new ATOM 0 HD1 TYR A 63 16.026 7.560 12.831 1.00 0.00 H new ATOM 0 HD2 TYR A 63 19.664 5.546 13.758 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.988 6.614 14.845 1.00 0.00 H new ATOM 0 HE2 TYR A 63 18.627 4.594 15.769 1.00 0.00 H new ATOM 0 HH TYR A 63 16.815 4.450 17.023 1.00 0.00 H new ATOM 956 N THR A 64 18.225 6.800 8.265 1.00 0.00 N ATOM 957 CA THR A 64 18.932 7.087 7.023 1.00 0.00 C ATOM 958 C THR A 64 18.193 8.135 6.200 1.00 0.00 C ATOM 959 O THR A 64 17.104 7.880 5.684 1.00 0.00 O ATOM 960 CB THR A 64 19.113 5.816 6.173 1.00 0.00 C ATOM 961 OG1 THR A 64 20.019 4.917 6.822 1.00 0.00 O ATOM 962 CG2 THR A 64 19.640 6.162 4.788 1.00 0.00 C ATOM 0 H THR A 64 17.463 6.128 8.171 1.00 0.00 H new ATOM 0 HA THR A 64 19.913 7.472 7.299 1.00 0.00 H new ATOM 0 HB THR A 64 18.140 5.336 6.066 1.00 0.00 H new ATOM 0 HG1 THR A 64 20.127 4.111 6.276 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.760 5.248 4.206 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.934 6.823 4.285 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.604 6.663 4.880 1.00 0.00 H new ATOM 970 N VAL A 65 18.791 9.316 6.078 1.00 0.00 N ATOM 971 CA VAL A 65 18.189 10.403 5.315 1.00 0.00 C ATOM 972 C VAL A 65 17.586 9.891 4.012 1.00 0.00 C ATOM 973 O VAL A 65 18.285 9.320 3.175 1.00 0.00 O ATOM 974 CB VAL A 65 19.221 11.501 4.994 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.579 12.614 4.179 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.830 12.050 6.275 1.00 0.00 C ATOM 0 H VAL A 65 19.692 9.544 6.498 1.00 0.00 H new ATOM 0 HA VAL A 65 17.399 10.827 5.935 1.00 0.00 H new ATOM 0 HB VAL A 65 20.021 11.062 4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.322 13.381 3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.195 12.205 3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.759 13.054 4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.557 12.824 6.030 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.044 12.475 6.899 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.327 11.245 6.816 1.00 0.00 H new ATOM 986 N ILE A 66 16.284 10.100 3.848 1.00 0.00 N ATOM 987 CA ILE A 66 15.586 9.660 2.645 1.00 0.00 C ATOM 988 C ILE A 66 15.894 10.576 1.466 1.00 0.00 C ATOM 989 O ILE A 66 15.190 11.559 1.227 1.00 0.00 O ATOM 990 CB ILE A 66 14.062 9.617 2.863 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.727 8.797 4.111 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.369 9.036 1.640 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.468 9.255 4.814 1.00 0.00 C ATOM 0 H ILE A 66 15.691 10.571 4.532 1.00 0.00 H new ATOM 0 HA ILE A 66 15.942 8.654 2.423 1.00 0.00 H new ATOM 0 HB ILE A 66 13.702 10.635 3.012 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.616 7.750 3.829 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.563 8.852 4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.292 9.012 1.809 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.586 9.656 0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.731 8.023 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.292 8.629 5.689 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.583 10.293 5.127 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.621 9.173 4.133 1.00 0.00 H new ATOM 1005 N THR A 67 16.950 10.247 0.728 1.00 0.00 N ATOM 1006 CA THR A 67 17.351 11.039 -0.428 1.00 0.00 C ATOM 1007 C THR A 67 16.475 10.731 -1.637 1.00 0.00 C ATOM 1008 O THR A 67 16.204 11.606 -2.460 1.00 0.00 O ATOM 1009 CB THR A 67 18.824 10.786 -0.799 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.200 11.613 -1.906 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.050 9.324 -1.152 1.00 0.00 C ATOM 0 H THR A 67 17.543 9.437 0.911 1.00 0.00 H new ATOM 0 HA THR A 67 17.228 12.086 -0.151 1.00 0.00 H new ATOM 0 HB THR A 67 19.441 11.034 0.065 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.138 11.447 -2.134 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.098 9.170 -1.411 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.791 8.699 -0.297 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.423 9.054 -2.002 1.00 0.00 H new ATOM 1019 N PHE A 68 16.033 9.482 -1.738 1.00 0.00 N ATOM 1020 CA PHE A 68 15.186 9.058 -2.848 1.00 0.00 C ATOM 1021 C PHE A 68 13.835 8.561 -2.342 1.00 0.00 C ATOM 1022 O PHE A 68 13.766 7.702 -1.462 1.00 0.00 O ATOM 1023 CB PHE A 68 15.879 7.957 -3.653 1.00 0.00 C ATOM 1024 CG PHE A 68 15.304 7.768 -5.028 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.732 8.554 -6.086 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.336 6.805 -5.263 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.205 8.383 -7.352 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.805 6.629 -6.527 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.240 7.419 -7.573 1.00 0.00 C ATOM 0 H PHE A 68 16.247 8.746 -1.065 1.00 0.00 H new ATOM 0 HA PHE A 68 15.017 9.919 -3.494 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.939 8.194 -3.741 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.807 7.017 -3.105 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.486 9.309 -5.919 1.00 0.00 H new ATOM 0 HD2 PHE A 68 13.992 6.184 -4.449 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.547 9.002 -8.168 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.051 5.875 -6.696 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.827 7.284 -8.562 1.00 0.00 H new ATOM 1039 N LYS A 69 12.762 9.108 -2.904 1.00 0.00 N ATOM 1040 CA LYS A 69 11.412 8.721 -2.512 1.00 0.00 C ATOM 1041 C LYS A 69 10.786 7.799 -3.554 1.00 0.00 C ATOM 1042 O LYS A 69 9.947 8.225 -4.347 1.00 0.00 O ATOM 1043 CB LYS A 69 10.538 9.964 -2.324 1.00 0.00 C ATOM 1044 CG LYS A 69 11.177 11.030 -1.451 1.00 0.00 C ATOM 1045 CD LYS A 69 10.901 10.782 0.023 1.00 0.00 C ATOM 1046 CE LYS A 69 9.552 11.347 0.440 1.00 0.00 C ATOM 1047 NZ LYS A 69 9.562 12.836 0.478 1.00 0.00 N ATOM 0 H LYS A 69 12.801 9.821 -3.633 1.00 0.00 H new ATOM 0 HA LYS A 69 11.475 8.182 -1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.315 10.392 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.587 9.666 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.253 11.046 -1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.795 12.011 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.926 9.711 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.689 11.237 0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 69 8.785 11.007 -0.256 1.00 0.00 H new ATOM 0 HE3 LYS A 69 9.285 10.960 1.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 9.523 13.158 1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.433 13.189 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.737 13.202 -0.039 1.00 0.00 H new ATOM 1061 N GLN A 70 11.199 6.536 -3.544 1.00 0.00 N ATOM 1062 CA GLN A 70 10.678 5.555 -4.488 1.00 0.00 C ATOM 1063 C GLN A 70 9.177 5.359 -4.296 1.00 0.00 C ATOM 1064 O GLN A 70 8.651 5.547 -3.199 1.00 0.00 O ATOM 1065 CB GLN A 70 11.404 4.219 -4.321 1.00 0.00 C ATOM 1066 CG GLN A 70 10.872 3.120 -5.227 1.00 0.00 C ATOM 1067 CD GLN A 70 10.824 3.537 -6.684 1.00 0.00 C ATOM 1068 OE1 GLN A 70 11.777 4.113 -7.208 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.710 3.247 -7.346 1.00 0.00 N ATOM 0 H GLN A 70 11.893 6.168 -2.893 1.00 0.00 H new ATOM 0 HA GLN A 70 10.851 5.931 -5.496 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.465 4.364 -4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.319 3.896 -3.283 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.501 2.235 -5.127 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.871 2.838 -4.901 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.945 2.768 -6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.620 3.503 -8.329 1.00 0.00 H new ATOM 1078 N LYS A 71 8.493 4.981 -5.371 1.00 0.00 N ATOM 1079 CA LYS A 71 7.053 4.759 -5.322 1.00 0.00 C ATOM 1080 C LYS A 71 6.724 3.281 -5.510 1.00 0.00 C ATOM 1081 O LYS A 71 7.118 2.670 -6.503 1.00 0.00 O ATOM 1082 CB LYS A 71 6.351 5.589 -6.398 1.00 0.00 C ATOM 1083 CG LYS A 71 6.159 7.046 -6.014 1.00 0.00 C ATOM 1084 CD LYS A 71 5.036 7.690 -6.810 1.00 0.00 C ATOM 1085 CE LYS A 71 3.675 7.378 -6.205 1.00 0.00 C ATOM 1086 NZ LYS A 71 2.593 8.189 -6.828 1.00 0.00 N ATOM 0 H LYS A 71 8.913 4.822 -6.287 1.00 0.00 H new ATOM 0 HA LYS A 71 6.696 5.071 -4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.931 5.538 -7.320 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.378 5.146 -6.609 1.00 0.00 H new ATOM 0 HG2 LYS A 71 5.938 7.116 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 71 7.086 7.593 -6.184 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.183 8.770 -6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 71 5.068 7.334 -7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.455 6.318 -6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.701 7.570 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.682 7.948 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 2.790 9.200 -6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.551 7.987 -7.847 1.00 0.00 H new ATOM 1100 N ILE A 72 5.999 2.714 -4.551 1.00 0.00 N ATOM 1101 CA ILE A 72 5.616 1.309 -4.613 1.00 0.00 C ATOM 1102 C ILE A 72 4.108 1.158 -4.780 1.00 0.00 C ATOM 1103 O ILE A 72 3.341 2.055 -4.429 1.00 0.00 O ATOM 1104 CB ILE A 72 6.061 0.548 -3.350 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.425 1.168 -2.104 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.578 0.553 -3.235 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.608 0.335 -0.855 1.00 0.00 C ATOM 0 H ILE A 72 5.665 3.206 -3.722 1.00 0.00 H new ATOM 0 HA ILE A 72 6.120 0.882 -5.480 1.00 0.00 H new ATOM 0 HB ILE A 72 5.726 -0.486 -3.430 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.856 2.155 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.359 1.311 -2.283 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.877 0.011 -2.337 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.011 0.070 -4.111 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.935 1.581 -3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 72 5.132 0.835 -0.011 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.152 -0.644 -1.001 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.672 0.213 -0.652 1.00 0.00 H new