USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=14 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 23:sc= 1.01 USER MOD Set 1.2: A 45 HIS : no HE2:sc= -4.35! K(o=-4.3!,f=-0.56) USER MOD Set 1.3: A 59 CYS SG : rot -148:sc= 1.44 USER MOD Set 1.4: A 62 CYS SG : rot -120:sc= -2.44! USER MOD Set 2.1: A 28 CYS SG : rot 3:sc= 1.22 USER MOD Set 2.2: A 31 CYS SG : rot -55:sc= 0.98 USER MOD Set 2.3: A 49 CYS SG : rot -82:sc= -0.656 USER MOD Set 2.4: A 52 CYS SG : rot 148:sc= 0.782 USER MOD Set 3.1: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 170:sc= 0 (180deg=-0.0154) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -121:sc= 1.19 USER MOD Single : A 50 LYS NZ :NH3+ 152:sc= -0.181 (180deg=-1.19) USER MOD Single : A 51 GLN : amide:sc= -2.49! C(o=-2.5!,f=-3.2!) 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 41:sc= 0.424 USER MOD Single : A 67 THR OG1 : rot -42:sc= 1.09 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.855 K(o=-0.85,f=-1.7!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 0.060 -2.095 6.379 1.00 0.00 N ATOM 397 CA LEU A 27 -0.094 -0.658 6.179 1.00 0.00 C ATOM 398 C LEU A 27 0.849 0.122 7.090 1.00 0.00 C ATOM 399 O LEU A 27 1.628 -0.463 7.843 1.00 0.00 O ATOM 400 CB LEU A 27 -1.540 -0.238 6.445 1.00 0.00 C ATOM 401 CG LEU A 27 -2.032 -0.395 7.884 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.274 -1.510 8.588 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.885 0.915 8.644 1.00 0.00 C ATOM 0 HA LEU A 27 0.159 -0.431 5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.652 0.807 6.156 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.192 -0.821 5.794 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.089 -0.661 7.860 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.637 -1.607 9.611 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.431 -2.449 8.056 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.210 -1.274 8.602 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.240 0.784 9.666 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.836 1.211 8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.473 1.689 8.152 1.00 0.00 H new ATOM 415 N CYS A 28 0.773 1.447 7.017 1.00 0.00 N ATOM 416 CA CYS A 28 1.617 2.309 7.835 1.00 0.00 C ATOM 417 C CYS A 28 1.652 1.822 9.281 1.00 0.00 C ATOM 418 O CYS A 28 0.713 1.184 9.756 1.00 0.00 O ATOM 419 CB CYS A 28 1.111 3.752 7.784 1.00 0.00 C ATOM 420 SG CYS A 28 2.298 4.979 8.421 1.00 0.00 S ATOM 0 H CYS A 28 0.134 1.947 6.399 1.00 0.00 H new ATOM 0 HA CYS A 28 2.629 2.272 7.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.864 4.003 6.752 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.188 3.823 8.359 1.00 0.00 H new ATOM 0 HG CYS A 28 3.404 4.382 8.752 1.00 0.00 H new ATOM 425 N LYS A 29 2.743 2.127 9.976 1.00 0.00 N ATOM 426 CA LYS A 29 2.902 1.723 11.367 1.00 0.00 C ATOM 427 C LYS A 29 2.986 2.941 12.282 1.00 0.00 C ATOM 428 O LYS A 29 2.652 2.865 13.464 1.00 0.00 O ATOM 429 CB LYS A 29 4.158 0.863 11.530 1.00 0.00 C ATOM 430 CG LYS A 29 4.187 -0.350 10.617 1.00 0.00 C ATOM 431 CD LYS A 29 5.010 -1.479 11.215 1.00 0.00 C ATOM 432 CE LYS A 29 6.458 -1.064 11.422 1.00 0.00 C ATOM 433 NZ LYS A 29 7.210 -2.060 12.235 1.00 0.00 N ATOM 0 H LYS A 29 3.531 2.653 9.598 1.00 0.00 H new ATOM 0 HA LYS A 29 2.028 1.137 11.650 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.037 1.477 11.333 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.228 0.530 12.565 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.169 -0.696 10.438 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.603 -0.068 9.650 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.577 -1.781 12.169 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.970 -2.348 10.558 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.944 -0.945 10.453 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.490 -0.093 11.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.193 -1.741 12.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.762 -2.155 13.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.201 -2.981 11.751 1.00 0.00 H new ATOM 447 N ILE A 30 3.431 4.063 11.726 1.00 0.00 N ATOM 448 CA ILE A 30 3.554 5.297 12.491 1.00 0.00 C ATOM 449 C ILE A 30 2.184 5.871 12.834 1.00 0.00 C ATOM 450 O ILE A 30 1.848 6.050 14.005 1.00 0.00 O ATOM 451 CB ILE A 30 4.365 6.357 11.722 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.855 6.008 11.747 1.00 0.00 C ATOM 453 CG2 ILE A 30 4.129 7.738 12.316 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.289 5.132 10.593 1.00 0.00 C ATOM 0 H ILE A 30 3.712 4.142 10.749 1.00 0.00 H new ATOM 0 HA ILE A 30 4.080 5.046 13.412 1.00 0.00 H new ATOM 0 HB ILE A 30 4.031 6.367 10.685 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.436 6.930 11.732 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.086 5.501 12.684 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.709 8.476 11.762 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.069 7.986 12.251 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.439 7.743 13.361 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.356 4.925 10.675 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.734 4.194 10.619 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.090 5.645 9.652 1.00 0.00 H new ATOM 466 N CYS A 31 1.394 6.157 11.804 1.00 0.00 N ATOM 467 CA CYS A 31 0.059 6.710 11.994 1.00 0.00 C ATOM 468 C CYS A 31 -0.998 5.611 11.937 1.00 0.00 C ATOM 469 O CYS A 31 -2.059 5.722 12.551 1.00 0.00 O ATOM 470 CB CYS A 31 -0.234 7.770 10.931 1.00 0.00 C ATOM 471 SG CYS A 31 -0.571 7.089 9.275 1.00 0.00 S ATOM 0 H CYS A 31 1.656 6.015 10.829 1.00 0.00 H new ATOM 0 HA CYS A 31 0.023 7.174 12.979 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.092 8.362 11.250 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.616 8.449 10.867 1.00 0.00 H new ATOM 0 HG CYS A 31 0.417 6.327 8.910 1.00 0.00 H new ATOM 476 N MET A 32 -0.701 4.550 11.194 1.00 0.00 N ATOM 477 CA MET A 32 -1.624 3.430 11.057 1.00 0.00 C ATOM 478 C MET A 32 -2.988 3.906 10.566 1.00 0.00 C ATOM 479 O MET A 32 -4.025 3.463 11.059 1.00 0.00 O ATOM 480 CB MET A 32 -1.776 2.700 12.393 1.00 0.00 C ATOM 481 CG MET A 32 -0.557 1.880 12.779 1.00 0.00 C ATOM 482 SD MET A 32 -0.978 0.431 13.766 1.00 0.00 S ATOM 483 CE MET A 32 -0.664 -0.883 12.590 1.00 0.00 C ATOM 0 H MET A 32 0.172 4.443 10.677 1.00 0.00 H new ATOM 0 HA MET A 32 -1.213 2.741 10.320 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.975 3.431 13.177 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.644 2.043 12.342 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.038 1.561 11.875 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.136 2.508 13.340 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.706 -1.845 13.100 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.418 -0.856 11.804 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.324 -0.749 12.150 1.00 0.00 H new ATOM 493 N ASP A 33 -2.978 4.811 9.593 1.00 0.00 N ATOM 494 CA ASP A 33 -4.215 5.347 9.035 1.00 0.00 C ATOM 495 C ASP A 33 -4.297 5.075 7.537 1.00 0.00 C ATOM 496 O ASP A 33 -5.339 4.660 7.028 1.00 0.00 O ATOM 497 CB ASP A 33 -4.308 6.851 9.299 1.00 0.00 C ATOM 498 CG ASP A 33 -5.742 7.333 9.395 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.582 6.593 9.949 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.024 8.452 8.917 1.00 0.00 O ATOM 0 H ASP A 33 -2.128 5.189 9.175 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.052 4.848 9.523 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.785 7.088 10.226 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.799 7.390 8.500 1.00 0.00 H new ATOM 505 N ARG A 34 -3.194 5.312 6.835 1.00 0.00 N ATOM 506 CA ARG A 34 -3.143 5.095 5.395 1.00 0.00 C ATOM 507 C ARG A 34 -2.360 3.827 5.064 1.00 0.00 C ATOM 508 O ARG A 34 -1.822 3.169 5.952 1.00 0.00 O ATOM 509 CB ARG A 34 -2.504 6.298 4.698 1.00 0.00 C ATOM 510 CG ARG A 34 -3.220 7.611 4.971 1.00 0.00 C ATOM 511 CD ARG A 34 -2.875 8.661 3.927 1.00 0.00 C ATOM 512 NE ARG A 34 -3.588 8.440 2.672 1.00 0.00 N ATOM 513 CZ ARG A 34 -3.458 9.221 1.605 1.00 0.00 C ATOM 514 NH1 ARG A 34 -2.646 10.268 1.642 1.00 0.00 N ATOM 515 NH2 ARG A 34 -4.141 8.955 0.499 1.00 0.00 N ATOM 0 H ARG A 34 -2.323 5.655 7.241 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.165 4.976 5.035 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.467 6.386 5.021 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.489 6.119 3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.297 7.444 4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.947 7.977 5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.120 9.650 4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.801 8.648 3.741 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.221 7.642 2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.120 10.475 2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.548 10.866 0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.767 8.150 0.467 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.040 9.555 -0.319 1.00 0.00 H new ATOM 529 N ASN A 35 -2.303 3.492 3.779 1.00 0.00 N ATOM 530 CA ASN A 35 -1.587 2.303 3.330 1.00 0.00 C ATOM 531 C ASN A 35 -0.174 2.658 2.876 1.00 0.00 C ATOM 532 O ASN A 35 0.059 3.731 2.319 1.00 0.00 O ATOM 533 CB ASN A 35 -2.347 1.626 2.188 1.00 0.00 C ATOM 534 CG ASN A 35 -3.640 0.986 2.654 1.00 0.00 C ATOM 535 OD1 ASN A 35 -3.647 -0.148 3.133 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.743 1.712 2.514 1.00 0.00 N ATOM 0 H ASN A 35 -2.744 4.027 3.031 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.517 1.612 4.170 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.567 2.362 1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.712 0.866 1.733 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.643 1.334 2.809 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.690 2.648 2.112 1.00 0.00 H new ATOM 543 N ILE A 36 0.764 1.749 3.117 1.00 0.00 N ATOM 544 CA ILE A 36 2.153 1.964 2.732 1.00 0.00 C ATOM 545 C ILE A 36 2.327 1.862 1.220 1.00 0.00 C ATOM 546 O ILE A 36 2.124 0.800 0.632 1.00 0.00 O ATOM 547 CB ILE A 36 3.091 0.951 3.414 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.540 -0.469 3.263 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.270 1.302 4.884 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.617 -1.525 3.147 1.00 0.00 C ATOM 0 H ILE A 36 0.587 0.856 3.577 1.00 0.00 H new ATOM 0 HA ILE A 36 2.418 2.969 3.059 1.00 0.00 H new ATOM 0 HB ILE A 36 4.066 0.996 2.928 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.908 -0.698 4.121 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.904 -0.511 2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.936 0.577 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.701 2.299 4.970 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.301 1.281 5.384 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.154 -2.506 3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.235 -1.320 2.273 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.239 -1.510 4.042 1.00 0.00 H new ATOM 562 N ALA A 37 2.705 2.973 0.597 1.00 0.00 N ATOM 563 CA ALA A 37 2.909 3.008 -0.846 1.00 0.00 C ATOM 564 C ALA A 37 4.204 3.732 -1.200 1.00 0.00 C ATOM 565 O ALA A 37 4.373 4.208 -2.323 1.00 0.00 O ATOM 566 CB ALA A 37 1.726 3.674 -1.531 1.00 0.00 C ATOM 0 H ALA A 37 2.876 3.861 1.069 1.00 0.00 H new ATOM 0 HA ALA A 37 2.989 1.981 -1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.893 3.693 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.817 3.113 -1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.619 4.694 -1.162 1.00 0.00 H new ATOM 572 N ILE A 38 5.114 3.811 -0.235 1.00 0.00 N ATOM 573 CA ILE A 38 6.394 4.477 -0.446 1.00 0.00 C ATOM 574 C ILE A 38 7.501 3.810 0.363 1.00 0.00 C ATOM 575 O ILE A 38 7.262 3.293 1.455 1.00 0.00 O ATOM 576 CB ILE A 38 6.322 5.968 -0.065 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.356 6.707 -0.992 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.706 6.596 -0.123 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.880 6.877 -2.401 1.00 0.00 C ATOM 0 H ILE A 38 4.989 3.423 0.700 1.00 0.00 H new ATOM 0 HA ILE A 38 6.623 4.392 -1.508 1.00 0.00 H new ATOM 0 HB ILE A 38 5.950 6.050 0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.412 6.163 -1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.142 7.690 -0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.639 7.649 0.149 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.368 6.083 0.574 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.104 6.506 -1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.142 7.409 -3.002 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.809 7.447 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.067 5.897 -2.840 1.00 0.00 H new ATOM 591 N VAL A 39 8.714 3.826 -0.179 1.00 0.00 N ATOM 592 CA VAL A 39 9.860 3.225 0.494 1.00 0.00 C ATOM 593 C VAL A 39 10.919 4.273 0.817 1.00 0.00 C ATOM 594 O VAL A 39 10.762 5.450 0.494 1.00 0.00 O ATOM 595 CB VAL A 39 10.496 2.115 -0.364 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.420 1.287 -1.050 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.451 2.714 -1.386 1.00 0.00 C ATOM 0 H VAL A 39 8.929 4.248 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 39 9.490 2.789 1.422 1.00 0.00 H new ATOM 0 HB VAL A 39 11.066 1.456 0.290 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.889 0.508 -1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.779 0.828 -0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.820 1.931 -1.693 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.892 1.916 -1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.905 3.396 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.241 3.259 -0.870 1.00 0.00 H new ATOM 607 N PHE A 40 11.999 3.836 1.456 1.00 0.00 N ATOM 608 CA PHE A 40 13.086 4.737 1.824 1.00 0.00 C ATOM 609 C PHE A 40 14.376 4.356 1.103 1.00 0.00 C ATOM 610 O PHE A 40 14.550 3.213 0.681 1.00 0.00 O ATOM 611 CB PHE A 40 13.308 4.710 3.338 1.00 0.00 C ATOM 612 CG PHE A 40 12.159 5.277 4.122 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.550 6.458 3.729 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.689 4.629 5.253 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.494 6.982 4.449 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.632 5.148 5.977 1.00 0.00 C ATOM 617 CZ PHE A 40 10.033 6.326 5.574 1.00 0.00 C ATOM 0 H PHE A 40 12.145 2.864 1.730 1.00 0.00 H new ATOM 0 HA PHE A 40 12.806 5.746 1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.480 3.681 3.654 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.212 5.272 3.575 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.905 6.975 2.850 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.154 3.708 5.573 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.029 7.904 4.133 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.275 4.633 6.857 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.206 6.733 6.137 1.00 0.00 H new ATOM 627 N VAL A 41 15.277 5.324 0.964 1.00 0.00 N ATOM 628 CA VAL A 41 16.551 5.091 0.295 1.00 0.00 C ATOM 629 C VAL A 41 17.715 5.603 1.136 1.00 0.00 C ATOM 630 O VAL A 41 17.655 6.676 1.737 1.00 0.00 O ATOM 631 CB VAL A 41 16.592 5.772 -1.086 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.984 5.672 -1.690 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.554 5.157 -2.013 1.00 0.00 C ATOM 0 H VAL A 41 15.148 6.276 1.306 1.00 0.00 H new ATOM 0 HA VAL A 41 16.647 4.013 0.164 1.00 0.00 H new ATOM 0 HB VAL A 41 16.353 6.828 -0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.993 6.159 -2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.702 6.163 -1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.256 4.623 -1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.596 5.650 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.760 4.094 -2.136 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.561 5.286 -1.584 1.00 0.00 H new ATOM 643 N PRO A 42 18.802 4.819 1.181 1.00 0.00 N ATOM 644 CA PRO A 42 18.885 3.539 0.470 1.00 0.00 C ATOM 645 C PRO A 42 17.975 2.478 1.078 1.00 0.00 C ATOM 646 O PRO A 42 17.194 1.838 0.373 1.00 0.00 O ATOM 647 CB PRO A 42 20.354 3.139 0.631 1.00 0.00 C ATOM 648 CG PRO A 42 20.801 3.828 1.874 1.00 0.00 C ATOM 649 CD PRO A 42 20.034 5.120 1.929 1.00 0.00 C ATOM 0 HA PRO A 42 18.564 3.628 -0.568 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.463 2.058 0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.946 3.451 -0.229 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.599 3.216 2.753 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.875 4.012 1.854 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.818 5.416 2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.591 5.938 1.472 1.00 0.00 H new ATOM 657 N CYS A 43 18.079 2.297 2.390 1.00 0.00 N ATOM 658 CA CYS A 43 17.264 1.314 3.094 1.00 0.00 C ATOM 659 C CYS A 43 15.810 1.386 2.639 1.00 0.00 C ATOM 660 O CYS A 43 15.129 2.387 2.858 1.00 0.00 O ATOM 661 CB CYS A 43 17.349 1.538 4.605 1.00 0.00 C ATOM 662 SG CYS A 43 16.478 3.029 5.186 1.00 0.00 S ATOM 0 H CYS A 43 18.720 2.819 2.988 1.00 0.00 H new ATOM 0 HA CYS A 43 17.651 0.323 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.936 0.667 5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.398 1.608 4.893 1.00 0.00 H new ATOM 0 HG CYS A 43 15.565 3.362 4.323 1.00 0.00 H new ATOM 667 N GLY A 44 15.340 0.316 2.004 1.00 0.00 N ATOM 668 CA GLY A 44 13.970 0.279 1.528 1.00 0.00 C ATOM 669 C GLY A 44 13.007 -0.247 2.574 1.00 0.00 C ATOM 670 O GLY A 44 12.860 -1.458 2.740 1.00 0.00 O ATOM 0 H GLY A 44 15.884 -0.525 1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.665 1.282 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.914 -0.349 0.639 1.00 0.00 H new ATOM 674 N HIS A 45 12.350 0.666 3.283 1.00 0.00 N ATOM 675 CA HIS A 45 11.397 0.287 4.320 1.00 0.00 C ATOM 676 C HIS A 45 10.043 0.950 4.082 1.00 0.00 C ATOM 677 O HIS A 45 9.863 2.136 4.362 1.00 0.00 O ATOM 678 CB HIS A 45 11.931 0.673 5.699 1.00 0.00 C ATOM 679 CG HIS A 45 13.135 -0.115 6.117 1.00 0.00 C ATOM 680 ND1 HIS A 45 14.405 0.420 6.165 1.00 0.00 N ATOM 681 CD2 HIS A 45 13.256 -1.405 6.509 1.00 0.00 C ATOM 682 CE1 HIS A 45 15.256 -0.507 6.567 1.00 0.00 C ATOM 683 NE2 HIS A 45 14.584 -1.623 6.783 1.00 0.00 N ATOM 0 H HIS A 45 12.460 1.672 3.158 1.00 0.00 H new ATOM 0 HA HIS A 45 11.265 -0.794 4.280 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.183 1.733 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 45 11.141 0.534 6.437 1.00 0.00 H new ATOM 0 HD1 HIS A 45 14.649 1.381 5.927 1.00 0.00 H new ATOM 0 HD2 HIS A 45 12.458 -2.128 6.591 1.00 0.00 H new ATOM 0 HE1 HIS A 45 16.320 -0.375 6.697 1.00 0.00 H new ATOM 691 N LEU A 46 9.095 0.178 3.563 1.00 0.00 N ATOM 692 CA LEU A 46 7.757 0.691 3.286 1.00 0.00 C ATOM 693 C LEU A 46 6.890 0.654 4.541 1.00 0.00 C ATOM 694 O LEU A 46 5.682 0.432 4.466 1.00 0.00 O ATOM 695 CB LEU A 46 7.098 -0.124 2.172 1.00 0.00 C ATOM 696 CG LEU A 46 7.234 -1.643 2.281 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.554 -2.105 1.685 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.118 -2.086 3.733 1.00 0.00 C ATOM 0 H LEU A 46 9.227 -0.805 3.325 1.00 0.00 H new ATOM 0 HA LEU A 46 7.851 1.727 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.037 0.125 2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.523 0.191 1.219 1.00 0.00 H new ATOM 0 HG LEU A 46 6.423 -2.103 1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.633 -3.189 1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.598 -1.821 0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.379 -1.637 2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.217 -3.170 3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.907 -1.617 4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.146 -1.789 4.128 1.00 0.00 H new ATOM 710 N VAL A 47 7.515 0.876 5.693 1.00 0.00 N ATOM 711 CA VAL A 47 6.800 0.872 6.963 1.00 0.00 C ATOM 712 C VAL A 47 6.054 2.184 7.179 1.00 0.00 C ATOM 713 O VAL A 47 5.461 2.409 8.234 1.00 0.00 O ATOM 714 CB VAL A 47 7.759 0.639 8.146 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.391 -0.742 8.058 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.827 1.722 8.187 1.00 0.00 C ATOM 0 H VAL A 47 8.515 1.061 5.772 1.00 0.00 H new ATOM 0 HA VAL A 47 6.082 0.053 6.919 1.00 0.00 H new ATOM 0 HB VAL A 47 7.186 0.691 9.072 1.00 0.00 H new ATOM 0 HG11 VAL A 47 9.065 -0.888 8.902 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.610 -1.502 8.082 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.952 -0.827 7.127 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.496 1.542 9.029 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.399 1.705 7.259 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.353 2.697 8.303 1.00 0.00 H new ATOM 726 N THR A 48 6.088 3.050 6.170 1.00 0.00 N ATOM 727 CA THR A 48 5.416 4.341 6.249 1.00 0.00 C ATOM 728 C THR A 48 4.557 4.590 5.014 1.00 0.00 C ATOM 729 O THR A 48 4.778 3.991 3.961 1.00 0.00 O ATOM 730 CB THR A 48 6.427 5.493 6.397 1.00 0.00 C ATOM 731 OG1 THR A 48 7.400 5.430 5.348 1.00 0.00 O ATOM 732 CG2 THR A 48 7.126 5.428 7.747 1.00 0.00 C ATOM 0 H THR A 48 6.574 2.880 5.289 1.00 0.00 H new ATOM 0 HA THR A 48 4.778 4.311 7.133 1.00 0.00 H new ATOM 0 HB THR A 48 5.883 6.435 6.331 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.296 5.351 5.737 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.836 6.251 7.829 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.386 5.505 8.544 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.658 4.481 7.836 1.00 0.00 H new ATOM 740 N CYS A 49 3.579 5.478 5.148 1.00 0.00 N ATOM 741 CA CYS A 49 2.687 5.808 4.043 1.00 0.00 C ATOM 742 C CYS A 49 3.121 7.101 3.360 1.00 0.00 C ATOM 743 O CYS A 49 4.012 7.802 3.842 1.00 0.00 O ATOM 744 CB CYS A 49 1.247 5.941 4.545 1.00 0.00 C ATOM 745 SG CYS A 49 0.993 7.310 5.719 1.00 0.00 S ATOM 0 H CYS A 49 3.383 5.983 6.012 1.00 0.00 H new ATOM 0 HA CYS A 49 2.738 4.999 3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.587 6.083 3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.952 5.007 5.023 1.00 0.00 H new ATOM 0 HG CYS A 49 1.344 6.930 6.912 1.00 0.00 H new ATOM 750 N LYS A 50 2.485 7.413 2.236 1.00 0.00 N ATOM 751 CA LYS A 50 2.803 8.622 1.486 1.00 0.00 C ATOM 752 C LYS A 50 2.988 9.811 2.424 1.00 0.00 C ATOM 753 O LYS A 50 3.979 10.535 2.335 1.00 0.00 O ATOM 754 CB LYS A 50 1.696 8.925 0.474 1.00 0.00 C ATOM 755 CG LYS A 50 1.927 8.291 -0.887 1.00 0.00 C ATOM 756 CD LYS A 50 3.028 9.004 -1.655 1.00 0.00 C ATOM 757 CE LYS A 50 2.471 10.134 -2.508 1.00 0.00 C ATOM 758 NZ LYS A 50 2.291 11.385 -1.721 1.00 0.00 N ATOM 0 H LYS A 50 1.745 6.844 1.824 1.00 0.00 H new ATOM 0 HA LYS A 50 3.738 8.453 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.744 8.573 0.873 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.611 10.005 0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.192 7.241 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.003 8.319 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.762 9.403 -0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.550 8.290 -2.291 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.144 10.324 -3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.514 9.831 -2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.378 12.207 -2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.349 11.385 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.020 11.438 -0.981 1.00 0.00 H new ATOM 772 N GLN A 51 2.028 10.004 3.323 1.00 0.00 N ATOM 773 CA GLN A 51 2.086 11.105 4.278 1.00 0.00 C ATOM 774 C GLN A 51 3.335 11.005 5.148 1.00 0.00 C ATOM 775 O GLN A 51 4.257 11.812 5.023 1.00 0.00 O ATOM 776 CB GLN A 51 0.836 11.111 5.159 1.00 0.00 C ATOM 777 CG GLN A 51 -0.397 11.665 4.462 1.00 0.00 C ATOM 778 CD GLN A 51 -1.672 11.405 5.239 1.00 0.00 C ATOM 779 OE1 GLN A 51 -1.649 10.793 6.307 1.00 0.00 O ATOM 780 NE2 GLN A 51 -2.796 11.871 4.706 1.00 0.00 N ATOM 0 H GLN A 51 1.201 9.413 3.410 1.00 0.00 H new ATOM 0 HA GLN A 51 2.130 12.038 3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.630 10.093 5.490 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.034 11.702 6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.277 12.739 4.318 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.482 11.218 3.472 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.770 12.373 3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.685 11.727 5.184 1.00 0.00 H new ATOM 789 N CYS A 52 3.359 10.011 6.029 1.00 0.00 N ATOM 790 CA CYS A 52 4.494 9.806 6.920 1.00 0.00 C ATOM 791 C CYS A 52 5.805 9.797 6.139 1.00 0.00 C ATOM 792 O CYS A 52 6.670 10.647 6.349 1.00 0.00 O ATOM 793 CB CYS A 52 4.335 8.491 7.687 1.00 0.00 C ATOM 794 SG CYS A 52 2.927 8.470 8.843 1.00 0.00 S ATOM 0 H CYS A 52 2.605 9.334 6.145 1.00 0.00 H new ATOM 0 HA CYS A 52 4.521 10.633 7.630 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.216 7.677 6.971 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.251 8.294 8.244 1.00 0.00 H new ATOM 0 HG CYS A 52 2.443 7.266 8.915 1.00 0.00 H new ATOM 799 N ALA A 53 5.943 8.830 5.238 1.00 0.00 N ATOM 800 CA ALA A 53 7.147 8.711 4.424 1.00 0.00 C ATOM 801 C ALA A 53 7.698 10.085 4.056 1.00 0.00 C ATOM 802 O ALA A 53 8.903 10.322 4.140 1.00 0.00 O ATOM 803 CB ALA A 53 6.857 7.903 3.168 1.00 0.00 C ATOM 0 H ALA A 53 5.237 8.118 5.053 1.00 0.00 H new ATOM 0 HA ALA A 53 7.903 8.190 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.765 7.822 2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.516 6.906 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.082 8.401 2.586 1.00 0.00 H new ATOM 809 N GLU A 54 6.809 10.985 3.648 1.00 0.00 N ATOM 810 CA GLU A 54 7.209 12.334 3.266 1.00 0.00 C ATOM 811 C GLU A 54 7.513 13.181 4.498 1.00 0.00 C ATOM 812 O GLU A 54 8.490 13.929 4.524 1.00 0.00 O ATOM 813 CB GLU A 54 6.110 12.999 2.435 1.00 0.00 C ATOM 814 CG GLU A 54 5.954 12.406 1.045 1.00 0.00 C ATOM 815 CD GLU A 54 4.960 13.170 0.192 1.00 0.00 C ATOM 816 OE1 GLU A 54 3.768 13.211 0.562 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.375 13.728 -0.846 1.00 0.00 O ATOM 0 H GLU A 54 5.808 10.805 3.574 1.00 0.00 H new ATOM 0 HA GLU A 54 8.115 12.260 2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.162 12.912 2.966 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.328 14.063 2.344 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.923 12.398 0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.631 11.368 1.131 1.00 0.00 H new ATOM 824 N ALA A 55 6.669 13.056 5.517 1.00 0.00 N ATOM 825 CA ALA A 55 6.848 13.809 6.753 1.00 0.00 C ATOM 826 C ALA A 55 8.224 13.551 7.358 1.00 0.00 C ATOM 827 O ALA A 55 8.937 14.486 7.724 1.00 0.00 O ATOM 828 CB ALA A 55 5.755 13.452 7.750 1.00 0.00 C ATOM 0 H ALA A 55 5.855 12.441 5.511 1.00 0.00 H new ATOM 0 HA ALA A 55 6.777 14.871 6.517 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.900 14.021 8.668 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.781 13.693 7.324 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.800 12.386 7.973 1.00 0.00 H new ATOM 834 N VAL A 56 8.591 12.278 7.461 1.00 0.00 N ATOM 835 CA VAL A 56 9.882 11.898 8.022 1.00 0.00 C ATOM 836 C VAL A 56 11.007 12.134 7.021 1.00 0.00 C ATOM 837 O VAL A 56 11.011 11.562 5.930 1.00 0.00 O ATOM 838 CB VAL A 56 9.894 10.419 8.451 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.888 10.178 9.567 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.607 9.516 7.261 1.00 0.00 C ATOM 0 H VAL A 56 8.013 11.492 7.163 1.00 0.00 H new ATOM 0 HA VAL A 56 10.043 12.525 8.899 1.00 0.00 H new ATOM 0 HB VAL A 56 10.887 10.178 8.830 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.911 9.127 9.857 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.143 10.797 10.427 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.888 10.436 9.218 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.620 8.475 7.583 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.627 9.757 6.850 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.369 9.668 6.496 1.00 0.00 H new ATOM 850 N ASP A 57 11.960 12.979 7.398 1.00 0.00 N ATOM 851 CA ASP A 57 13.093 13.290 6.534 1.00 0.00 C ATOM 852 C ASP A 57 14.020 12.086 6.399 1.00 0.00 C ATOM 853 O ASP A 57 14.583 11.838 5.333 1.00 0.00 O ATOM 854 CB ASP A 57 13.867 14.488 7.084 1.00 0.00 C ATOM 855 CG ASP A 57 13.164 15.804 6.818 1.00 0.00 C ATOM 856 OD1 ASP A 57 13.393 16.393 5.741 1.00 0.00 O ATOM 857 OD2 ASP A 57 12.383 16.245 7.687 1.00 0.00 O ATOM 0 H ASP A 57 11.971 13.461 8.297 1.00 0.00 H new ATOM 0 HA ASP A 57 12.707 13.540 5.546 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.006 14.365 8.158 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.860 14.513 6.635 1.00 0.00 H new ATOM 862 N LYS A 58 14.176 11.341 7.489 1.00 0.00 N ATOM 863 CA LYS A 58 15.035 10.163 7.494 1.00 0.00 C ATOM 864 C LYS A 58 14.303 8.959 8.077 1.00 0.00 C ATOM 865 O LYS A 58 13.494 9.096 8.995 1.00 0.00 O ATOM 866 CB LYS A 58 16.308 10.438 8.299 1.00 0.00 C ATOM 867 CG LYS A 58 16.047 10.741 9.764 1.00 0.00 C ATOM 868 CD LYS A 58 17.233 11.438 10.409 1.00 0.00 C ATOM 869 CE LYS A 58 17.235 12.929 10.107 1.00 0.00 C ATOM 870 NZ LYS A 58 17.987 13.702 11.135 1.00 0.00 N ATOM 0 H LYS A 58 13.718 11.533 8.380 1.00 0.00 H new ATOM 0 HA LYS A 58 15.306 9.937 6.463 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.967 9.573 8.227 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.837 11.279 7.851 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.161 11.370 9.854 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.835 9.814 10.296 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.204 11.284 11.488 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.159 10.991 10.048 1.00 0.00 H new ATOM 0 HE2 LYS A 58 17.679 13.100 9.127 1.00 0.00 H new ATOM 0 HE3 LYS A 58 16.208 13.291 10.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 17.965 14.713 10.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 17.548 13.559 12.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 18.974 13.374 11.163 1.00 0.00 H new ATOM 884 N CYS A 59 14.593 7.779 7.539 1.00 0.00 N ATOM 885 CA CYS A 59 13.963 6.550 8.006 1.00 0.00 C ATOM 886 C CYS A 59 13.734 6.595 9.514 1.00 0.00 C ATOM 887 O CYS A 59 14.670 6.697 10.306 1.00 0.00 O ATOM 888 CB CYS A 59 14.828 5.340 7.646 1.00 0.00 C ATOM 889 SG CYS A 59 13.965 3.742 7.781 1.00 0.00 S ATOM 0 H CYS A 59 15.261 7.648 6.779 1.00 0.00 H new ATOM 0 HA CYS A 59 12.996 6.457 7.512 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.193 5.459 6.626 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.702 5.325 8.297 1.00 0.00 H new ATOM 0 HG CYS A 59 14.813 2.818 8.123 1.00 0.00 H new ATOM 894 N PRO A 60 12.458 6.516 9.921 1.00 0.00 N ATOM 895 CA PRO A 60 12.075 6.545 11.335 1.00 0.00 C ATOM 896 C PRO A 60 12.491 5.278 12.075 1.00 0.00 C ATOM 897 O PRO A 60 12.201 5.116 13.260 1.00 0.00 O ATOM 898 CB PRO A 60 10.549 6.660 11.288 1.00 0.00 C ATOM 899 CG PRO A 60 10.166 6.070 9.975 1.00 0.00 C ATOM 900 CD PRO A 60 11.291 6.393 9.031 1.00 0.00 C ATOM 0 HA PRO A 60 12.561 7.360 11.871 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.086 6.121 12.115 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.228 7.699 11.364 1.00 0.00 H new ATOM 0 HG2 PRO A 60 10.024 4.993 10.058 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.225 6.489 9.619 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.432 5.606 8.290 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.104 7.317 8.484 1.00 0.00 H new ATOM 908 N MET A 61 13.173 4.383 11.367 1.00 0.00 N ATOM 909 CA MET A 61 13.630 3.131 11.958 1.00 0.00 C ATOM 910 C MET A 61 15.142 2.982 11.815 1.00 0.00 C ATOM 911 O MET A 61 15.812 2.461 12.706 1.00 0.00 O ATOM 912 CB MET A 61 12.924 1.944 11.300 1.00 0.00 C ATOM 913 CG MET A 61 11.412 1.973 11.455 1.00 0.00 C ATOM 914 SD MET A 61 10.852 1.151 12.959 1.00 0.00 S ATOM 915 CE MET A 61 9.078 1.348 12.811 1.00 0.00 C ATOM 0 H MET A 61 13.421 4.502 10.385 1.00 0.00 H new ATOM 0 HA MET A 61 13.383 3.148 13.020 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.172 1.927 10.239 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.307 1.019 11.731 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.071 3.008 11.463 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.953 1.493 10.591 1.00 0.00 H new ATOM 0 HE1 MET A 61 8.588 0.889 13.670 1.00 0.00 H new ATOM 0 HE2 MET A 61 8.831 2.409 12.776 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.733 0.865 11.896 1.00 0.00 H new ATOM 925 N CYS A 62 15.672 3.442 10.687 1.00 0.00 N ATOM 926 CA CYS A 62 17.104 3.360 10.426 1.00 0.00 C ATOM 927 C CYS A 62 17.748 4.743 10.481 1.00 0.00 C ATOM 928 O CYS A 62 18.946 4.891 10.242 1.00 0.00 O ATOM 929 CB CYS A 62 17.359 2.721 9.059 1.00 0.00 C ATOM 930 SG CYS A 62 16.340 1.249 8.725 1.00 0.00 S ATOM 0 H CYS A 62 15.131 3.876 9.939 1.00 0.00 H new ATOM 0 HA CYS A 62 17.554 2.738 11.200 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.172 3.463 8.283 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.411 2.445 8.989 1.00 0.00 H new ATOM 0 HG CYS A 62 17.113 0.223 8.522 1.00 0.00 H new ATOM 935 N TYR A 63 16.943 5.751 10.798 1.00 0.00 N ATOM 936 CA TYR A 63 17.433 7.122 10.883 1.00 0.00 C ATOM 937 C TYR A 63 18.323 7.457 9.690 1.00 0.00 C ATOM 938 O TYR A 63 19.187 8.330 9.770 1.00 0.00 O ATOM 939 CB TYR A 63 18.207 7.329 12.185 1.00 0.00 C ATOM 940 CG TYR A 63 17.320 7.572 13.385 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.254 6.727 13.668 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.548 8.646 14.237 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.440 6.945 14.763 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.740 8.871 15.335 1.00 0.00 C ATOM 945 CZ TYR A 63 15.688 8.018 15.593 1.00 0.00 C ATOM 946 OH TYR A 63 14.880 8.238 16.686 1.00 0.00 O ATOM 0 H TYR A 63 15.949 5.645 11.000 1.00 0.00 H new ATOM 0 HA TYR A 63 16.572 7.790 10.870 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.826 6.452 12.373 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.882 8.176 12.066 1.00 0.00 H new ATOM 0 HD1 TYR A 63 16.058 5.885 13.021 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.371 9.316 14.037 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.615 6.279 14.968 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.931 9.710 15.987 1.00 0.00 H new ATOM 0 HH TYR A 63 15.190 9.033 17.167 1.00 0.00 H new ATOM 956 N THR A 64 18.104 6.757 8.581 1.00 0.00 N ATOM 957 CA THR A 64 18.885 6.978 7.370 1.00 0.00 C ATOM 958 C THR A 64 18.220 8.011 6.468 1.00 0.00 C ATOM 959 O THR A 64 17.160 7.759 5.895 1.00 0.00 O ATOM 960 CB THR A 64 19.078 5.671 6.580 1.00 0.00 C ATOM 961 OG1 THR A 64 19.789 4.717 7.376 1.00 0.00 O ATOM 962 CG2 THR A 64 19.839 5.927 5.287 1.00 0.00 C ATOM 0 H THR A 64 17.392 6.032 8.497 1.00 0.00 H new ATOM 0 HA THR A 64 19.860 7.350 7.686 1.00 0.00 H new ATOM 0 HB THR A 64 18.093 5.275 6.332 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.456 4.746 8.297 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.963 4.989 4.746 1.00 0.00 H new ATOM 0 HG22 THR A 64 19.281 6.631 4.670 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.819 6.345 5.518 1.00 0.00 H new ATOM 970 N VAL A 65 18.848 9.176 6.346 1.00 0.00 N ATOM 971 CA VAL A 65 18.318 10.247 5.511 1.00 0.00 C ATOM 972 C VAL A 65 17.655 9.689 4.256 1.00 0.00 C ATOM 973 O VAL A 65 18.193 8.793 3.605 1.00 0.00 O ATOM 974 CB VAL A 65 19.423 11.237 5.098 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.865 12.303 4.167 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.058 11.869 6.327 1.00 0.00 C ATOM 0 H VAL A 65 19.725 9.402 6.815 1.00 0.00 H new ATOM 0 HA VAL A 65 17.574 10.774 6.108 1.00 0.00 H new ATOM 0 HB VAL A 65 20.196 10.688 4.560 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.660 12.993 3.886 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.462 11.829 3.272 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.072 12.851 4.675 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.837 12.566 6.017 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.297 12.404 6.895 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.496 11.090 6.951 1.00 0.00 H new ATOM 986 N ILE A 66 16.486 10.225 3.923 1.00 0.00 N ATOM 987 CA ILE A 66 15.751 9.782 2.745 1.00 0.00 C ATOM 988 C ILE A 66 15.939 10.751 1.583 1.00 0.00 C ATOM 989 O ILE A 66 15.208 11.733 1.454 1.00 0.00 O ATOM 990 CB ILE A 66 14.246 9.639 3.041 1.00 0.00 C ATOM 991 CG1 ILE A 66 14.026 8.714 4.240 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.513 9.111 1.817 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.790 9.052 5.045 1.00 0.00 C ATOM 0 H ILE A 66 16.027 10.967 4.452 1.00 0.00 H new ATOM 0 HA ILE A 66 16.153 8.807 2.471 1.00 0.00 H new ATOM 0 HB ILE A 66 13.844 10.622 3.285 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.949 7.686 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.899 8.763 4.891 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.451 9.015 2.042 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.647 9.803 0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.915 8.135 1.545 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.697 8.356 5.879 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.873 10.069 5.429 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.909 8.975 4.408 1.00 0.00 H new ATOM 1005 N THR A 67 16.924 10.466 0.736 1.00 0.00 N ATOM 1006 CA THR A 67 17.208 11.311 -0.417 1.00 0.00 C ATOM 1007 C THR A 67 16.524 10.779 -1.671 1.00 0.00 C ATOM 1008 O THR A 67 16.936 11.082 -2.791 1.00 0.00 O ATOM 1009 CB THR A 67 18.723 11.416 -0.677 1.00 0.00 C ATOM 1010 OG1 THR A 67 18.974 12.329 -1.751 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.309 10.053 -1.016 1.00 0.00 C ATOM 0 H THR A 67 17.538 9.657 0.827 1.00 0.00 H new ATOM 0 HA THR A 67 16.817 12.302 -0.186 1.00 0.00 H new ATOM 0 HB THR A 67 19.201 11.784 0.231 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.316 12.186 -2.463 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.380 10.152 -1.196 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.142 9.368 -0.185 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.826 9.662 -1.911 1.00 0.00 H new ATOM 1019 N PHE A 68 15.476 9.985 -1.476 1.00 0.00 N ATOM 1020 CA PHE A 68 14.735 9.410 -2.593 1.00 0.00 C ATOM 1021 C PHE A 68 13.426 8.789 -2.114 1.00 0.00 C ATOM 1022 O PHE A 68 13.414 7.967 -1.196 1.00 0.00 O ATOM 1023 CB PHE A 68 15.582 8.355 -3.306 1.00 0.00 C ATOM 1024 CG PHE A 68 15.130 8.072 -4.710 1.00 0.00 C ATOM 1025 CD1 PHE A 68 14.157 7.117 -4.959 1.00 0.00 C ATOM 1026 CD2 PHE A 68 15.677 8.759 -5.781 1.00 0.00 C ATOM 1027 CE1 PHE A 68 13.737 6.854 -6.249 1.00 0.00 C ATOM 1028 CE2 PHE A 68 15.262 8.501 -7.074 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.291 7.546 -7.308 1.00 0.00 C ATOM 0 H PHE A 68 15.121 9.725 -0.556 1.00 0.00 H new ATOM 0 HA PHE A 68 14.502 10.212 -3.293 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.620 8.687 -3.327 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.555 7.430 -2.731 1.00 0.00 H new ATOM 0 HD1 PHE A 68 13.722 6.572 -4.135 1.00 0.00 H new ATOM 0 HD2 PHE A 68 16.437 9.505 -5.604 1.00 0.00 H new ATOM 0 HE1 PHE A 68 12.977 6.108 -6.429 1.00 0.00 H new ATOM 0 HE2 PHE A 68 15.696 9.045 -7.900 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.966 7.341 -8.317 1.00 0.00 H new ATOM 1039 N LYS A 69 12.325 9.187 -2.741 1.00 0.00 N ATOM 1040 CA LYS A 69 11.009 8.670 -2.381 1.00 0.00 C ATOM 1041 C LYS A 69 10.471 7.748 -3.470 1.00 0.00 C ATOM 1042 O LYS A 69 9.655 8.158 -4.295 1.00 0.00 O ATOM 1043 CB LYS A 69 10.032 9.824 -2.146 1.00 0.00 C ATOM 1044 CG LYS A 69 9.998 10.309 -0.707 1.00 0.00 C ATOM 1045 CD LYS A 69 11.290 11.012 -0.325 1.00 0.00 C ATOM 1046 CE LYS A 69 11.209 11.606 1.073 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.526 12.929 1.075 1.00 0.00 N ATOM 0 H LYS A 69 12.317 9.866 -3.502 1.00 0.00 H new ATOM 0 HA LYS A 69 11.111 8.095 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.304 10.657 -2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.031 9.506 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.158 10.990 -0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.832 9.463 -0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.118 10.305 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.502 11.802 -1.045 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.673 10.920 1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.214 11.716 1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.491 13.300 2.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.051 13.592 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.558 12.820 0.711 1.00 0.00 H new ATOM 1061 N GLN A 70 10.932 6.501 -3.465 1.00 0.00 N ATOM 1062 CA GLN A 70 10.495 5.521 -4.452 1.00 0.00 C ATOM 1063 C GLN A 70 9.071 5.056 -4.164 1.00 0.00 C ATOM 1064 O GLN A 70 8.697 4.842 -3.011 1.00 0.00 O ATOM 1065 CB GLN A 70 11.443 4.321 -4.465 1.00 0.00 C ATOM 1066 CG GLN A 70 11.047 3.244 -5.462 1.00 0.00 C ATOM 1067 CD GLN A 70 10.742 3.804 -6.837 1.00 0.00 C ATOM 1068 OE1 GLN A 70 11.559 4.510 -7.428 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.560 3.491 -7.355 1.00 0.00 N ATOM 0 H GLN A 70 11.608 6.146 -2.789 1.00 0.00 H new ATOM 0 HA GLN A 70 10.511 5.998 -5.432 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.450 4.667 -4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.478 3.885 -3.467 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.853 2.514 -5.542 1.00 0.00 H new ATOM 0 HG3 GLN A 70 10.172 2.713 -5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.913 2.903 -6.830 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.299 3.839 -8.278 1.00 0.00 H new ATOM 1078 N LYS A 71 8.280 4.901 -5.220 1.00 0.00 N ATOM 1079 CA LYS A 71 6.897 4.460 -5.083 1.00 0.00 C ATOM 1080 C LYS A 71 6.727 3.033 -5.595 1.00 0.00 C ATOM 1081 O LYS A 71 7.080 2.727 -6.734 1.00 0.00 O ATOM 1082 CB LYS A 71 5.961 5.402 -5.844 1.00 0.00 C ATOM 1083 CG LYS A 71 4.567 5.487 -5.249 1.00 0.00 C ATOM 1084 CD LYS A 71 3.521 5.770 -6.314 1.00 0.00 C ATOM 1085 CE LYS A 71 2.968 4.483 -6.908 1.00 0.00 C ATOM 1086 NZ LYS A 71 2.009 4.751 -8.015 1.00 0.00 N ATOM 0 H LYS A 71 8.573 5.074 -6.181 1.00 0.00 H new ATOM 0 HA LYS A 71 6.639 4.480 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.400 6.399 -5.863 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.885 5.067 -6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.329 4.551 -4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.540 6.273 -4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.707 6.351 -5.881 1.00 0.00 H new ATOM 0 HD3 LYS A 71 3.961 6.378 -7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.790 3.872 -7.280 1.00 0.00 H new ATOM 0 HE3 LYS A 71 2.470 3.907 -6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.655 3.849 -8.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.211 5.313 -7.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.490 5.278 -8.771 1.00 0.00 H new ATOM 1100 N ILE A 72 6.184 2.166 -4.748 1.00 0.00 N ATOM 1101 CA ILE A 72 5.965 0.773 -5.117 1.00 0.00 C ATOM 1102 C ILE A 72 4.525 0.543 -5.565 1.00 0.00 C ATOM 1103 O ILE A 72 3.659 1.395 -5.369 1.00 0.00 O ATOM 1104 CB ILE A 72 6.285 -0.176 -3.947 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.159 -0.143 -2.912 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.612 0.202 -3.307 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.058 1.171 -2.171 1.00 0.00 C ATOM 0 H ILE A 72 5.887 2.403 -3.801 1.00 0.00 H new ATOM 0 HA ILE A 72 6.640 0.556 -5.945 1.00 0.00 H new ATOM 0 HB ILE A 72 6.367 -1.192 -4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 72 4.211 -0.343 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 72 5.315 -0.946 -2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.825 -0.478 -2.482 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.407 0.131 -4.049 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.557 1.223 -2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.239 1.122 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.992 1.363 -1.643 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.871 1.976 -2.882 1.00 0.00 H new