USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 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 10:sc= 0.0111 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -2.32 F(o=-5.3!,f=-1.8) USER MOD Set 1.3: A 59 CYS SG : rot -149:sc= 0.769 USER MOD Set 1.4: A 62 CYS SG : rot 175:sc= -0.251 USER MOD Set 2.1: A 28 CYS SG : rot 130:sc= -0.293 USER MOD Set 2.2: A 31 CYS SG : rot -52:sc= 0.862 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= 0.387 USER MOD Set 2.4: A 52 CYS SG : rot 163:sc= 0.68 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -167:sc= 0 (180deg=-0.17) USER MOD Single : A 35 ASN : amide:sc= -0.0166 K(o=-0.017,f=-1.4) USER MOD Single : A 48 THR OG1 : rot -107:sc= -0.287! USER MOD Single : A 50 LYS NZ :NH3+ 171:sc= -0.457 (180deg=-0.525) USER MOD Single : A 51 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 167:sc= -4.94! (180deg=-5.15!) USER MOD Single : A 61 MET CE :methyl 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 -30:sc= 1.2 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN :FLIP amide:sc= -1.46 F(o=-2.4,f=-1.5) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 0.180 -1.407 5.708 1.00 0.00 N ATOM 397 CA LEU A 27 0.027 0.036 5.559 1.00 0.00 C ATOM 398 C LEU A 27 0.831 0.781 6.619 1.00 0.00 C ATOM 399 O LEU A 27 1.513 0.168 7.441 1.00 0.00 O ATOM 400 CB LEU A 27 -1.450 0.425 5.655 1.00 0.00 C ATOM 401 CG LEU A 27 -2.103 0.247 7.026 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.445 -0.894 7.786 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.023 1.539 7.826 1.00 0.00 C ATOM 0 HA LEU A 27 0.407 0.317 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.550 1.470 5.360 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.009 -0.166 4.929 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.154 -0.001 6.878 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.923 -1.006 8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.554 -1.819 7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.386 -0.676 7.924 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.493 1.394 8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.978 1.817 7.965 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.541 2.333 7.288 1.00 0.00 H new ATOM 415 N CYS A 28 0.744 2.107 6.597 1.00 0.00 N ATOM 416 CA CYS A 28 1.462 2.937 7.557 1.00 0.00 C ATOM 417 C CYS A 28 1.331 2.372 8.968 1.00 0.00 C ATOM 418 O CYS A 28 0.408 1.613 9.263 1.00 0.00 O ATOM 419 CB CYS A 28 0.932 4.372 7.519 1.00 0.00 C ATOM 420 SG CYS A 28 1.975 5.574 8.404 1.00 0.00 S ATOM 0 H CYS A 28 0.183 2.630 5.924 1.00 0.00 H new ATOM 0 HA CYS A 28 2.517 2.939 7.281 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.837 4.685 6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.069 4.390 7.950 1.00 0.00 H new ATOM 0 HG CYS A 28 2.210 6.595 7.634 1.00 0.00 H new ATOM 425 N LYS A 29 2.262 2.748 9.838 1.00 0.00 N ATOM 426 CA LYS A 29 2.253 2.282 11.220 1.00 0.00 C ATOM 427 C LYS A 29 2.193 3.457 12.190 1.00 0.00 C ATOM 428 O LYS A 29 1.664 3.335 13.296 1.00 0.00 O ATOM 429 CB LYS A 29 3.496 1.435 11.503 1.00 0.00 C ATOM 430 CG LYS A 29 4.798 2.206 11.377 1.00 0.00 C ATOM 431 CD LYS A 29 5.219 2.809 12.707 1.00 0.00 C ATOM 432 CE LYS A 29 5.605 1.733 13.710 1.00 0.00 C ATOM 433 NZ LYS A 29 6.250 2.310 14.922 1.00 0.00 N ATOM 0 H LYS A 29 3.034 3.375 9.610 1.00 0.00 H new ATOM 0 HA LYS A 29 1.363 1.669 11.365 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.423 1.023 12.510 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.515 0.591 10.814 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.582 1.542 11.013 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.683 2.998 10.637 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.062 3.482 12.552 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.403 3.408 13.111 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.716 1.174 14.003 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.286 1.025 13.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.498 1.545 15.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.112 2.822 14.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.591 2.967 15.387 1.00 0.00 H new ATOM 447 N ILE A 30 2.738 4.594 11.770 1.00 0.00 N ATOM 448 CA ILE A 30 2.744 5.791 12.602 1.00 0.00 C ATOM 449 C ILE A 30 1.332 6.331 12.799 1.00 0.00 C ATOM 450 O ILE A 30 0.865 6.481 13.928 1.00 0.00 O ATOM 451 CB ILE A 30 3.624 6.897 11.989 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.102 6.513 12.082 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.370 8.224 12.690 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.634 5.851 10.830 1.00 0.00 C ATOM 0 H ILE A 30 3.181 4.711 10.859 1.00 0.00 H new ATOM 0 HA ILE A 30 3.157 5.502 13.568 1.00 0.00 H new ATOM 0 HB ILE A 30 3.363 7.008 10.937 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.689 7.408 12.288 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.241 5.839 12.927 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.999 8.996 12.246 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.322 8.500 12.577 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.608 8.127 13.749 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.687 5.606 10.967 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.072 4.938 10.634 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.527 6.531 9.985 1.00 0.00 H new ATOM 466 N CYS A 31 0.655 6.619 11.692 1.00 0.00 N ATOM 467 CA CYS A 31 -0.705 7.141 11.742 1.00 0.00 C ATOM 468 C CYS A 31 -1.724 6.027 11.519 1.00 0.00 C ATOM 469 O CYS A 31 -2.786 6.009 12.140 1.00 0.00 O ATOM 470 CB CYS A 31 -0.893 8.236 10.689 1.00 0.00 C ATOM 471 SG CYS A 31 -0.939 7.620 8.976 1.00 0.00 S ATOM 0 H CYS A 31 1.026 6.500 10.750 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.868 7.566 12.732 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.820 8.770 10.897 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.082 8.958 10.782 1.00 0.00 H new ATOM 0 HG CYS A 31 0.107 6.881 8.752 1.00 0.00 H new ATOM 476 N MET A 32 -1.391 5.098 10.628 1.00 0.00 N ATOM 477 CA MET A 32 -2.276 3.979 10.325 1.00 0.00 C ATOM 478 C MET A 32 -3.620 4.475 9.801 1.00 0.00 C ATOM 479 O MET A 32 -4.674 3.978 10.198 1.00 0.00 O ATOM 480 CB MET A 32 -2.488 3.116 11.570 1.00 0.00 C ATOM 481 CG MET A 32 -1.195 2.595 12.176 1.00 0.00 C ATOM 482 SD MET A 32 -1.469 1.252 13.348 1.00 0.00 S ATOM 483 CE MET A 32 -0.886 -0.150 12.399 1.00 0.00 C ATOM 0 H MET A 32 -0.516 5.098 10.104 1.00 0.00 H new ATOM 0 HA MET A 32 -1.804 3.375 9.550 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.022 3.700 12.320 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.125 2.270 11.312 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.539 2.248 11.378 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.679 3.412 12.680 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.198 -1.074 12.886 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.306 -0.109 11.394 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.202 -0.121 12.338 1.00 0.00 H new ATOM 493 N ASP A 33 -3.575 5.458 8.908 1.00 0.00 N ATOM 494 CA ASP A 33 -4.789 6.021 8.329 1.00 0.00 C ATOM 495 C ASP A 33 -4.836 5.779 6.823 1.00 0.00 C ATOM 496 O ASP A 33 -5.877 5.417 6.275 1.00 0.00 O ATOM 497 CB ASP A 33 -4.871 7.520 8.619 1.00 0.00 C ATOM 498 CG ASP A 33 -6.298 8.030 8.634 1.00 0.00 C ATOM 499 OD1 ASP A 33 -7.067 7.618 9.528 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.647 8.842 7.752 1.00 0.00 O ATOM 0 H ASP A 33 -2.711 5.881 8.570 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.644 5.523 8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.404 7.727 9.582 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.302 8.064 7.866 1.00 0.00 H new ATOM 505 N ARG A 34 -3.702 5.982 6.161 1.00 0.00 N ATOM 506 CA ARG A 34 -3.615 5.788 4.718 1.00 0.00 C ATOM 507 C ARG A 34 -2.784 4.552 4.385 1.00 0.00 C ATOM 508 O ARG A 34 -2.086 4.012 5.242 1.00 0.00 O ATOM 509 CB ARG A 34 -3.002 7.022 4.053 1.00 0.00 C ATOM 510 CG ARG A 34 -3.772 8.305 4.323 1.00 0.00 C ATOM 511 CD ARG A 34 -3.324 9.427 3.400 1.00 0.00 C ATOM 512 NE ARG A 34 -3.724 9.191 2.016 1.00 0.00 N ATOM 513 CZ ARG A 34 -3.101 9.722 0.970 1.00 0.00 C ATOM 514 NH1 ARG A 34 -2.054 10.516 1.150 1.00 0.00 N ATOM 515 NH2 ARG A 34 -3.525 9.460 -0.260 1.00 0.00 N ATOM 0 H ARG A 34 -2.831 6.281 6.600 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.625 5.640 4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.977 7.142 4.404 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.953 6.857 2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.839 8.126 4.189 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.627 8.606 5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.748 10.370 3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.240 9.528 3.452 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.526 8.585 1.843 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.725 10.720 2.094 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.578 10.922 0.345 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.330 8.850 -0.403 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.046 9.868 -1.062 1.00 0.00 H new ATOM 529 N ASN A 35 -2.866 4.110 3.135 1.00 0.00 N ATOM 530 CA ASN A 35 -2.123 2.937 2.689 1.00 0.00 C ATOM 531 C ASN A 35 -0.730 3.328 2.203 1.00 0.00 C ATOM 532 O ASN A 35 -0.581 4.225 1.373 1.00 0.00 O ATOM 533 CB ASN A 35 -2.883 2.221 1.570 1.00 0.00 C ATOM 534 CG ASN A 35 -4.239 1.715 2.025 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.575 1.784 3.207 1.00 0.00 O ATOM 536 ND2 ASN A 35 -5.024 1.202 1.085 1.00 0.00 N ATOM 0 H ASN A 35 -3.439 4.546 2.413 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.017 2.261 3.537 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.016 2.903 0.730 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.288 1.382 1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.947 0.845 1.331 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.704 1.165 0.117 1.00 0.00 H new ATOM 543 N ILE A 36 0.285 2.648 2.725 1.00 0.00 N ATOM 544 CA ILE A 36 1.664 2.922 2.343 1.00 0.00 C ATOM 545 C ILE A 36 1.845 2.831 0.832 1.00 0.00 C ATOM 546 O ILE A 36 1.496 1.825 0.214 1.00 0.00 O ATOM 547 CB ILE A 36 2.642 1.948 3.026 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.155 0.506 2.865 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.798 2.299 4.498 1.00 0.00 C ATOM 550 CD1 ILE A 36 2.794 -0.222 1.703 1.00 0.00 C ATOM 0 H ILE A 36 0.178 1.903 3.414 1.00 0.00 H new ATOM 0 HA ILE A 36 1.886 3.937 2.672 1.00 0.00 H new ATOM 0 HB ILE A 36 3.616 2.038 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.360 -0.043 3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.073 0.509 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.492 1.602 4.967 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.185 3.314 4.591 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.829 2.233 4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.402 -1.238 1.650 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.567 0.304 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.874 -0.257 1.845 1.00 0.00 H new ATOM 562 N ALA A 37 2.395 3.887 0.242 1.00 0.00 N ATOM 563 CA ALA A 37 2.626 3.925 -1.197 1.00 0.00 C ATOM 564 C ALA A 37 4.023 4.446 -1.515 1.00 0.00 C ATOM 565 O ALA A 37 4.306 4.842 -2.646 1.00 0.00 O ATOM 566 CB ALA A 37 1.572 4.784 -1.878 1.00 0.00 C ATOM 0 H ALA A 37 2.689 4.728 0.739 1.00 0.00 H new ATOM 0 HA ALA A 37 2.551 2.907 -1.579 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.757 4.803 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.583 4.366 -1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.619 5.799 -1.483 1.00 0.00 H new ATOM 572 N ILE A 38 4.893 4.445 -0.510 1.00 0.00 N ATOM 573 CA ILE A 38 6.261 4.918 -0.684 1.00 0.00 C ATOM 574 C ILE A 38 7.229 4.137 0.198 1.00 0.00 C ATOM 575 O ILE A 38 6.864 3.670 1.277 1.00 0.00 O ATOM 576 CB ILE A 38 6.384 6.418 -0.358 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.459 7.236 -1.262 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.826 6.877 -0.512 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.865 7.215 -2.719 1.00 0.00 C ATOM 0 H ILE A 38 4.675 4.122 0.433 1.00 0.00 H new ATOM 0 HA ILE A 38 6.518 4.760 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 38 6.082 6.576 0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.443 6.852 -1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.443 8.268 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.897 7.939 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.462 6.312 0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.154 6.709 -1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.165 7.815 -3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.869 7.626 -2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.854 6.188 -3.085 1.00 0.00 H new ATOM 591 N VAL A 39 8.466 3.999 -0.268 1.00 0.00 N ATOM 592 CA VAL A 39 9.489 3.277 0.480 1.00 0.00 C ATOM 593 C VAL A 39 10.703 4.161 0.744 1.00 0.00 C ATOM 594 O VAL A 39 10.752 5.312 0.311 1.00 0.00 O ATOM 595 CB VAL A 39 9.943 2.011 -0.270 1.00 0.00 C ATOM 596 CG1 VAL A 39 8.747 1.288 -0.870 1.00 0.00 C ATOM 597 CG2 VAL A 39 10.958 2.364 -1.347 1.00 0.00 C ATOM 0 H VAL A 39 8.784 4.378 -1.160 1.00 0.00 H new ATOM 0 HA VAL A 39 9.041 2.987 1.430 1.00 0.00 H new ATOM 0 HB VAL A 39 10.423 1.340 0.443 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.087 0.396 -1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.059 1.000 -0.075 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.236 1.949 -1.570 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.268 1.457 -1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.507 3.055 -2.060 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.828 2.834 -0.887 1.00 0.00 H new ATOM 607 N PHE A 40 11.682 3.614 1.457 1.00 0.00 N ATOM 608 CA PHE A 40 12.897 4.352 1.780 1.00 0.00 C ATOM 609 C PHE A 40 14.096 3.782 1.028 1.00 0.00 C ATOM 610 O PHE A 40 14.098 2.617 0.632 1.00 0.00 O ATOM 611 CB PHE A 40 13.159 4.311 3.287 1.00 0.00 C ATOM 612 CG PHE A 40 12.016 4.833 4.109 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.227 5.872 3.642 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.729 4.285 5.349 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.175 6.355 4.397 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.678 4.763 6.108 1.00 0.00 C ATOM 617 CZ PHE A 40 9.899 5.799 5.630 1.00 0.00 C ATOM 0 H PHE A 40 11.657 2.662 1.822 1.00 0.00 H new ATOM 0 HA PHE A 40 12.756 5.388 1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.369 3.283 3.583 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.052 4.896 3.508 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.437 6.309 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.334 3.474 5.727 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.569 7.167 4.023 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.466 4.327 7.073 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.075 6.173 6.220 1.00 0.00 H new ATOM 627 N VAL A 41 15.116 4.613 0.835 1.00 0.00 N ATOM 628 CA VAL A 41 16.321 4.193 0.131 1.00 0.00 C ATOM 629 C VAL A 41 17.575 4.612 0.890 1.00 0.00 C ATOM 630 O VAL A 41 17.661 5.712 1.438 1.00 0.00 O ATOM 631 CB VAL A 41 16.375 4.782 -1.291 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.709 4.466 -1.950 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.219 4.256 -2.129 1.00 0.00 C ATOM 0 H VAL A 41 15.131 5.581 1.157 1.00 0.00 H new ATOM 0 HA VAL A 41 16.286 3.106 0.065 1.00 0.00 H new ATOM 0 HB VAL A 41 16.280 5.866 -1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.728 4.890 -2.954 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.518 4.896 -1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 41 17.838 3.385 -2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.272 4.682 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.281 3.170 -2.193 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.274 4.539 -1.664 1.00 0.00 H new ATOM 643 N PRO A 42 18.573 3.717 0.925 1.00 0.00 N ATOM 644 CA PRO A 42 18.482 2.405 0.277 1.00 0.00 C ATOM 645 C PRO A 42 17.495 1.479 0.980 1.00 0.00 C ATOM 646 O PRO A 42 16.656 0.847 0.338 1.00 0.00 O ATOM 647 CB PRO A 42 19.906 1.854 0.391 1.00 0.00 C ATOM 648 CG PRO A 42 20.487 2.546 1.575 1.00 0.00 C ATOM 649 CD PRO A 42 19.867 3.916 1.600 1.00 0.00 C ATOM 0 HA PRO A 42 18.120 2.481 -0.748 1.00 0.00 H new ATOM 0 HB2 PRO A 42 19.902 0.773 0.527 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.483 2.060 -0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.266 2.001 2.493 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.572 2.610 1.496 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.737 4.280 2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.485 4.646 1.077 1.00 0.00 H new ATOM 657 N CYS A 43 17.602 1.402 2.302 1.00 0.00 N ATOM 658 CA CYS A 43 16.719 0.553 3.093 1.00 0.00 C ATOM 659 C CYS A 43 15.264 0.738 2.670 1.00 0.00 C ATOM 660 O CYS A 43 14.698 1.821 2.812 1.00 0.00 O ATOM 661 CB CYS A 43 16.873 0.868 4.582 1.00 0.00 C ATOM 662 SG CYS A 43 16.074 2.421 5.100 1.00 0.00 S ATOM 0 H CYS A 43 18.292 1.918 2.849 1.00 0.00 H new ATOM 0 HA CYS A 43 17.001 -0.485 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.454 0.045 5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 43 17.935 0.920 4.824 1.00 0.00 H new ATOM 0 HG CYS A 43 15.329 2.869 4.133 1.00 0.00 H new ATOM 667 N GLY A 44 14.665 -0.329 2.150 1.00 0.00 N ATOM 668 CA GLY A 44 13.282 -0.264 1.715 1.00 0.00 C ATOM 669 C GLY A 44 12.309 -0.631 2.818 1.00 0.00 C ATOM 670 O GLY A 44 12.119 -1.809 3.121 1.00 0.00 O ATOM 0 H GLY A 44 15.112 -1.237 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.063 0.744 1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.138 -0.937 0.869 1.00 0.00 H new ATOM 674 N HIS A 45 11.692 0.380 3.422 1.00 0.00 N ATOM 675 CA HIS A 45 10.734 0.158 4.499 1.00 0.00 C ATOM 676 C HIS A 45 9.452 0.948 4.258 1.00 0.00 C ATOM 677 O HIS A 45 9.445 2.178 4.335 1.00 0.00 O ATOM 678 CB HIS A 45 11.346 0.553 5.843 1.00 0.00 C ATOM 679 CG HIS A 45 12.475 -0.333 6.272 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.476 -1.602 6.742 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 13.795 0.065 6.244 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 13.783 -1.945 6.986 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.559 -0.922 6.676 1.00 0.00 N flip ATOM 0 H HIS A 45 11.839 1.361 3.184 1.00 0.00 H new ATOM 0 HA HIS A 45 10.486 -0.903 4.519 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.705 1.580 5.781 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.569 0.532 6.607 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.658 -2.194 6.888 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.149 1.032 5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.121 -2.896 7.369 1.00 0.00 H new ATOM 691 N LEU A 46 8.370 0.236 3.965 1.00 0.00 N ATOM 692 CA LEU A 46 7.081 0.871 3.711 1.00 0.00 C ATOM 693 C LEU A 46 6.252 0.950 4.989 1.00 0.00 C ATOM 694 O LEU A 46 5.071 0.603 4.997 1.00 0.00 O ATOM 695 CB LEU A 46 6.313 0.099 2.637 1.00 0.00 C ATOM 696 CG LEU A 46 6.632 -1.393 2.525 1.00 0.00 C ATOM 697 CD1 LEU A 46 7.990 -1.600 1.874 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.589 -2.052 3.896 1.00 0.00 C ATOM 0 H LEU A 46 8.359 -0.782 3.897 1.00 0.00 H new ATOM 0 HA LEU A 46 7.266 1.885 3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.246 0.208 2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.510 0.566 1.672 1.00 0.00 H new ATOM 0 HG LEU A 46 5.875 -1.861 1.896 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.200 -2.667 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.985 -1.163 0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.760 -1.118 2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.818 -3.113 3.797 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.324 -1.581 4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.594 -1.934 4.325 1.00 0.00 H new ATOM 710 N VAL A 47 6.879 1.409 6.067 1.00 0.00 N ATOM 711 CA VAL A 47 6.198 1.537 7.350 1.00 0.00 C ATOM 712 C VAL A 47 5.541 2.906 7.490 1.00 0.00 C ATOM 713 O VAL A 47 5.075 3.277 8.568 1.00 0.00 O ATOM 714 CB VAL A 47 7.171 1.325 8.525 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.451 -0.156 8.727 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.463 2.093 8.292 1.00 0.00 C ATOM 0 H VAL A 47 7.857 1.698 6.078 1.00 0.00 H new ATOM 0 HA VAL A 47 5.430 0.764 7.379 1.00 0.00 H new ATOM 0 HB VAL A 47 6.705 1.709 9.433 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.140 -0.285 9.561 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.518 -0.677 8.943 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.896 -0.569 7.822 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.139 1.932 9.132 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.935 1.742 7.374 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.243 3.157 8.203 1.00 0.00 H new ATOM 726 N THR A 48 5.505 3.654 6.391 1.00 0.00 N ATOM 727 CA THR A 48 4.905 4.982 6.390 1.00 0.00 C ATOM 728 C THR A 48 4.139 5.239 5.097 1.00 0.00 C ATOM 729 O THR A 48 4.351 4.558 4.093 1.00 0.00 O ATOM 730 CB THR A 48 5.971 6.080 6.569 1.00 0.00 C ATOM 731 OG1 THR A 48 6.974 5.958 5.555 1.00 0.00 O ATOM 732 CG2 THR A 48 6.617 5.988 7.943 1.00 0.00 C ATOM 0 H THR A 48 5.885 3.362 5.490 1.00 0.00 H new ATOM 0 HA THR A 48 4.213 5.017 7.232 1.00 0.00 H new ATOM 0 HB THR A 48 5.481 7.050 6.480 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.799 5.606 5.951 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.366 6.773 8.046 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.855 6.110 8.712 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.094 5.014 8.056 1.00 0.00 H new ATOM 740 N CYS A 49 3.249 6.225 5.128 1.00 0.00 N ATOM 741 CA CYS A 49 2.451 6.572 3.958 1.00 0.00 C ATOM 742 C CYS A 49 2.992 7.831 3.286 1.00 0.00 C ATOM 743 O CYS A 49 3.801 8.558 3.862 1.00 0.00 O ATOM 744 CB CYS A 49 0.989 6.781 4.356 1.00 0.00 C ATOM 745 SG CYS A 49 0.742 8.044 5.646 1.00 0.00 S ATOM 0 H CYS A 49 3.062 6.798 5.951 1.00 0.00 H new ATOM 0 HA CYS A 49 2.513 5.747 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.420 7.065 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.580 5.834 4.707 1.00 0.00 H new ATOM 0 HG CYS A 49 0.117 7.516 6.656 1.00 0.00 H new ATOM 750 N LYS A 50 2.538 8.082 2.063 1.00 0.00 N ATOM 751 CA LYS A 50 2.973 9.253 1.310 1.00 0.00 C ATOM 752 C LYS A 50 3.174 10.450 2.234 1.00 0.00 C ATOM 753 O LYS A 50 4.166 11.170 2.125 1.00 0.00 O ATOM 754 CB LYS A 50 1.949 9.598 0.227 1.00 0.00 C ATOM 755 CG LYS A 50 2.054 8.723 -1.010 1.00 0.00 C ATOM 756 CD LYS A 50 1.423 9.390 -2.221 1.00 0.00 C ATOM 757 CE LYS A 50 1.205 8.399 -3.354 1.00 0.00 C ATOM 758 NZ LYS A 50 2.442 8.197 -4.159 1.00 0.00 N ATOM 0 H LYS A 50 1.868 7.490 1.572 1.00 0.00 H new ATOM 0 HA LYS A 50 3.926 9.016 0.838 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.946 9.504 0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.077 10.641 -0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.102 8.508 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.564 7.767 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.469 9.835 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.063 10.202 -2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.879 7.444 -2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.405 8.758 -4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.300 7.408 -4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.654 9.064 -4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.237 7.978 -3.525 1.00 0.00 H new ATOM 772 N GLN A 51 2.226 10.655 3.144 1.00 0.00 N ATOM 773 CA GLN A 51 2.301 11.765 4.087 1.00 0.00 C ATOM 774 C GLN A 51 3.456 11.571 5.065 1.00 0.00 C ATOM 775 O GLN A 51 4.431 12.323 5.047 1.00 0.00 O ATOM 776 CB GLN A 51 0.985 11.899 4.855 1.00 0.00 C ATOM 777 CG GLN A 51 -0.221 12.134 3.958 1.00 0.00 C ATOM 778 CD GLN A 51 -1.319 12.917 4.651 1.00 0.00 C ATOM 779 OE1 GLN A 51 -2.376 12.223 5.055 1.00 0.00 O flip ATOM 780 NE2 GLN A 51 -1.218 14.132 4.821 1.00 0.00 N flip ATOM 0 H GLN A 51 1.398 10.068 3.248 1.00 0.00 H new ATOM 0 HA GLN A 51 2.478 12.679 3.520 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.821 10.994 5.440 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.069 12.725 5.562 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.095 12.672 3.064 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.617 11.173 3.629 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.387 14.625 4.494 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.965 14.645 5.289 1.00 0.00 H new ATOM 789 N CYS A 52 3.339 10.559 5.918 1.00 0.00 N ATOM 790 CA CYS A 52 4.372 10.266 6.904 1.00 0.00 C ATOM 791 C CYS A 52 5.743 10.165 6.242 1.00 0.00 C ATOM 792 O CYS A 52 6.654 10.930 6.556 1.00 0.00 O ATOM 793 CB CYS A 52 4.051 8.963 7.639 1.00 0.00 C ATOM 794 SG CYS A 52 2.587 9.060 8.718 1.00 0.00 S ATOM 0 H CYS A 52 2.538 9.928 5.946 1.00 0.00 H new ATOM 0 HA CYS A 52 4.395 11.085 7.623 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.896 8.173 6.905 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.914 8.675 8.240 1.00 0.00 H new ATOM 0 HG CYS A 52 2.184 7.859 9.012 1.00 0.00 H new ATOM 799 N ALA A 53 5.881 9.215 5.323 1.00 0.00 N ATOM 800 CA ALA A 53 7.140 9.014 4.614 1.00 0.00 C ATOM 801 C ALA A 53 7.824 10.346 4.324 1.00 0.00 C ATOM 802 O ALA A 53 9.050 10.445 4.363 1.00 0.00 O ATOM 803 CB ALA A 53 6.901 8.248 3.322 1.00 0.00 C ATOM 0 H ALA A 53 5.137 8.572 5.052 1.00 0.00 H new ATOM 0 HA ALA A 53 7.800 8.428 5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.849 8.105 2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.462 7.277 3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.220 8.813 2.685 1.00 0.00 H new ATOM 809 N GLU A 54 7.024 11.366 4.031 1.00 0.00 N ATOM 810 CA GLU A 54 7.554 12.691 3.732 1.00 0.00 C ATOM 811 C GLU A 54 7.875 13.451 5.016 1.00 0.00 C ATOM 812 O GLU A 54 8.920 14.092 5.126 1.00 0.00 O ATOM 813 CB GLU A 54 6.554 13.487 2.891 1.00 0.00 C ATOM 814 CG GLU A 54 6.491 13.044 1.439 1.00 0.00 C ATOM 815 CD GLU A 54 7.587 13.662 0.593 1.00 0.00 C ATOM 816 OE1 GLU A 54 8.680 13.923 1.137 1.00 0.00 O ATOM 817 OE2 GLU A 54 7.352 13.884 -0.613 1.00 0.00 O ATOM 0 H GLU A 54 6.007 11.300 3.994 1.00 0.00 H new ATOM 0 HA GLU A 54 8.476 12.566 3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.563 13.392 3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.820 14.543 2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.569 11.958 1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.520 13.313 1.023 1.00 0.00 H new ATOM 824 N ALA A 55 6.967 13.375 5.984 1.00 0.00 N ATOM 825 CA ALA A 55 7.153 14.054 7.261 1.00 0.00 C ATOM 826 C ALA A 55 8.433 13.590 7.948 1.00 0.00 C ATOM 827 O ALA A 55 9.216 14.404 8.438 1.00 0.00 O ATOM 828 CB ALA A 55 5.952 13.817 8.164 1.00 0.00 C ATOM 0 H ALA A 55 6.096 12.850 5.908 1.00 0.00 H new ATOM 0 HA ALA A 55 7.243 15.123 7.067 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.104 14.329 9.114 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.053 14.203 7.683 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.837 12.748 8.343 1.00 0.00 H new ATOM 834 N VAL A 56 8.641 12.278 7.980 1.00 0.00 N ATOM 835 CA VAL A 56 9.826 11.706 8.606 1.00 0.00 C ATOM 836 C VAL A 56 11.085 12.049 7.817 1.00 0.00 C ATOM 837 O VAL A 56 11.245 11.630 6.671 1.00 0.00 O ATOM 838 CB VAL A 56 9.713 10.175 8.730 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.561 9.797 9.649 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.541 9.541 7.358 1.00 0.00 C ATOM 0 H VAL A 56 8.003 11.591 7.579 1.00 0.00 H new ATOM 0 HA VAL A 56 9.896 12.140 9.604 1.00 0.00 H new ATOM 0 HB VAL A 56 10.636 9.794 9.168 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.497 8.712 9.724 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.731 10.220 10.639 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.628 10.188 9.243 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.463 8.459 7.464 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.635 9.926 6.890 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.402 9.783 6.735 1.00 0.00 H new ATOM 850 N ASP A 57 11.976 12.814 8.439 1.00 0.00 N ATOM 851 CA ASP A 57 13.222 13.213 7.795 1.00 0.00 C ATOM 852 C ASP A 57 14.032 11.991 7.376 1.00 0.00 C ATOM 853 O ASP A 57 14.657 11.981 6.315 1.00 0.00 O ATOM 854 CB ASP A 57 14.049 14.090 8.737 1.00 0.00 C ATOM 855 CG ASP A 57 13.462 15.478 8.899 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.551 15.643 9.738 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.912 16.401 8.188 1.00 0.00 O ATOM 0 H ASP A 57 11.858 13.170 9.388 1.00 0.00 H new ATOM 0 HA ASP A 57 12.974 13.786 6.902 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.113 13.610 9.713 1.00 0.00 H new ATOM 0 HB3 ASP A 57 15.066 14.171 8.354 1.00 0.00 H new ATOM 862 N LYS A 58 14.019 10.961 8.215 1.00 0.00 N ATOM 863 CA LYS A 58 14.752 9.733 7.933 1.00 0.00 C ATOM 864 C LYS A 58 14.027 8.522 8.511 1.00 0.00 C ATOM 865 O LYS A 58 13.295 8.634 9.495 1.00 0.00 O ATOM 866 CB LYS A 58 16.167 9.816 8.509 1.00 0.00 C ATOM 867 CG LYS A 58 16.203 10.160 9.988 1.00 0.00 C ATOM 868 CD LYS A 58 17.533 10.781 10.384 1.00 0.00 C ATOM 869 CE LYS A 58 17.466 12.300 10.363 1.00 0.00 C ATOM 870 NZ LYS A 58 17.073 12.820 9.024 1.00 0.00 N ATOM 0 H LYS A 58 13.508 10.953 9.098 1.00 0.00 H new ATOM 0 HA LYS A 58 14.813 9.616 6.851 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.670 8.861 8.354 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.732 10.567 7.956 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.394 10.852 10.221 1.00 0.00 H new ATOM 0 HG3 LYS A 58 16.032 9.259 10.576 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.812 10.442 11.382 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.312 10.440 9.702 1.00 0.00 H new ATOM 0 HE2 LYS A 58 16.750 12.642 11.110 1.00 0.00 H new ATOM 0 HE3 LYS A 58 18.437 12.710 10.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 16.825 13.827 9.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 17.867 12.709 8.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 16.252 12.287 8.672 1.00 0.00 H new ATOM 884 N CYS A 59 14.236 7.363 7.894 1.00 0.00 N ATOM 885 CA CYS A 59 13.603 6.130 8.347 1.00 0.00 C ATOM 886 C CYS A 59 13.446 6.125 9.864 1.00 0.00 C ATOM 887 O CYS A 59 14.422 6.167 10.614 1.00 0.00 O ATOM 888 CB CYS A 59 14.425 4.918 7.904 1.00 0.00 C ATOM 889 SG CYS A 59 13.532 3.334 8.013 1.00 0.00 S ATOM 0 H CYS A 59 14.839 7.252 7.079 1.00 0.00 H new ATOM 0 HA CYS A 59 12.612 6.073 7.897 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.750 5.069 6.875 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.324 4.859 8.517 1.00 0.00 H new ATOM 0 HG CYS A 59 14.375 2.377 8.266 1.00 0.00 H new ATOM 894 N PRO A 60 12.189 6.073 10.329 1.00 0.00 N ATOM 895 CA PRO A 60 11.874 6.060 11.761 1.00 0.00 C ATOM 896 C PRO A 60 12.281 4.752 12.432 1.00 0.00 C ATOM 897 O PRO A 60 11.964 4.518 13.598 1.00 0.00 O ATOM 898 CB PRO A 60 10.353 6.225 11.791 1.00 0.00 C ATOM 899 CG PRO A 60 9.888 5.698 10.477 1.00 0.00 C ATOM 900 CD PRO A 60 10.978 6.021 9.493 1.00 0.00 C ATOM 0 HA PRO A 60 12.412 6.837 12.304 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.911 5.670 12.619 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.071 7.270 11.921 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.713 4.623 10.527 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.946 6.161 10.182 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.058 5.259 8.717 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.796 6.971 8.990 1.00 0.00 H new ATOM 908 N MET A 61 12.986 3.905 11.689 1.00 0.00 N ATOM 909 CA MET A 61 13.437 2.622 12.214 1.00 0.00 C ATOM 910 C MET A 61 14.934 2.436 11.983 1.00 0.00 C ATOM 911 O MET A 61 15.643 1.906 12.839 1.00 0.00 O ATOM 912 CB MET A 61 12.662 1.477 11.559 1.00 0.00 C ATOM 913 CG MET A 61 11.162 1.544 11.798 1.00 0.00 C ATOM 914 SD MET A 61 10.654 0.646 13.277 1.00 0.00 S ATOM 915 CE MET A 61 9.683 -0.674 12.555 1.00 0.00 C ATOM 0 H MET A 61 13.257 4.084 10.722 1.00 0.00 H new ATOM 0 HA MET A 61 13.248 2.611 13.288 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.852 1.488 10.486 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.040 0.528 11.940 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.859 2.587 11.889 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.641 1.135 10.932 1.00 0.00 H new ATOM 0 HE1 MET A 61 9.298 -1.317 13.346 1.00 0.00 H new ATOM 0 HE2 MET A 61 8.850 -0.249 11.996 1.00 0.00 H new ATOM 0 HE3 MET A 61 10.309 -1.261 11.883 1.00 0.00 H new ATOM 925 N CYS A 62 15.407 2.875 10.821 1.00 0.00 N ATOM 926 CA CYS A 62 16.819 2.756 10.477 1.00 0.00 C ATOM 927 C CYS A 62 17.517 4.109 10.572 1.00 0.00 C ATOM 928 O CYS A 62 18.744 4.193 10.501 1.00 0.00 O ATOM 929 CB CYS A 62 16.975 2.188 9.065 1.00 0.00 C ATOM 930 SG CYS A 62 15.888 0.770 8.710 1.00 0.00 S ATOM 0 H CYS A 62 14.833 3.316 10.102 1.00 0.00 H new ATOM 0 HA CYS A 62 17.285 2.075 11.189 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.771 2.978 8.342 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.011 1.883 8.920 1.00 0.00 H new ATOM 0 HG CYS A 62 16.021 0.423 7.464 1.00 0.00 H new ATOM 935 N TYR A 63 16.729 5.166 10.733 1.00 0.00 N ATOM 936 CA TYR A 63 17.270 6.516 10.836 1.00 0.00 C ATOM 937 C TYR A 63 18.127 6.853 9.620 1.00 0.00 C ATOM 938 O TYR A 63 19.103 7.598 9.720 1.00 0.00 O ATOM 939 CB TYR A 63 18.099 6.659 12.114 1.00 0.00 C ATOM 940 CG TYR A 63 17.271 6.966 13.341 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.170 6.186 13.674 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.590 8.035 14.169 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.411 6.463 14.794 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.837 8.318 15.292 1.00 0.00 C ATOM 945 CZ TYR A 63 15.748 7.530 15.600 1.00 0.00 C ATOM 946 OH TYR A 63 14.995 7.808 16.718 1.00 0.00 O ATOM 0 H TYR A 63 15.712 5.114 10.795 1.00 0.00 H new ATOM 0 HA TYR A 63 16.434 7.214 10.873 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.654 5.736 12.282 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.834 7.452 11.974 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.903 5.349 13.046 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.441 8.655 13.931 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.558 5.847 15.037 1.00 0.00 H new ATOM 0 HE2 TYR A 63 17.100 9.152 15.926 1.00 0.00 H new ATOM 0 HH TYR A 63 15.367 8.590 17.177 1.00 0.00 H new ATOM 956 N THR A 64 17.755 6.299 8.470 1.00 0.00 N ATOM 957 CA THR A 64 18.489 6.539 7.234 1.00 0.00 C ATOM 958 C THR A 64 17.764 7.550 6.352 1.00 0.00 C ATOM 959 O THR A 64 16.749 7.233 5.731 1.00 0.00 O ATOM 960 CB THR A 64 18.693 5.236 6.439 1.00 0.00 C ATOM 961 OG1 THR A 64 19.569 4.358 7.155 1.00 0.00 O ATOM 962 CG2 THR A 64 19.270 5.526 5.062 1.00 0.00 C ATOM 0 H THR A 64 16.950 5.681 8.369 1.00 0.00 H new ATOM 0 HA THR A 64 19.463 6.939 7.517 1.00 0.00 H new ATOM 0 HB THR A 64 17.722 4.757 6.314 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.692 3.531 6.644 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.405 4.590 4.520 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.586 6.170 4.509 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.233 6.026 5.169 1.00 0.00 H new ATOM 970 N VAL A 65 18.291 8.769 6.301 1.00 0.00 N ATOM 971 CA VAL A 65 17.695 9.827 5.493 1.00 0.00 C ATOM 972 C VAL A 65 17.257 9.298 4.132 1.00 0.00 C ATOM 973 O VAL A 65 18.055 8.724 3.391 1.00 0.00 O ATOM 974 CB VAL A 65 18.677 10.995 5.286 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.011 12.121 4.509 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.200 11.496 6.624 1.00 0.00 C ATOM 0 H VAL A 65 19.130 9.049 6.810 1.00 0.00 H new ATOM 0 HA VAL A 65 16.822 10.188 6.037 1.00 0.00 H new ATOM 0 HB VAL A 65 19.525 10.635 4.703 1.00 0.00 H new ATOM 0 HG11 VAL A 65 18.720 12.938 4.372 1.00 0.00 H new ATOM 0 HG12 VAL A 65 17.691 11.751 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.144 12.482 5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 65 19.892 12.321 6.458 1.00 0.00 H new ATOM 0 HG22 VAL A 65 18.366 11.840 7.235 1.00 0.00 H new ATOM 0 HG23 VAL A 65 19.717 10.686 7.139 1.00 0.00 H new ATOM 986 N ILE A 66 15.983 9.495 3.810 1.00 0.00 N ATOM 987 CA ILE A 66 15.438 9.039 2.537 1.00 0.00 C ATOM 988 C ILE A 66 15.992 9.859 1.377 1.00 0.00 C ATOM 989 O ILE A 66 15.454 10.912 1.032 1.00 0.00 O ATOM 990 CB ILE A 66 13.901 9.121 2.521 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.314 8.354 3.708 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.355 8.576 1.209 1.00 0.00 C ATOM 993 CD1 ILE A 66 13.044 9.224 4.915 1.00 0.00 C ATOM 0 H ILE A 66 15.309 9.967 4.413 1.00 0.00 H new ATOM 0 HA ILE A 66 15.739 7.998 2.420 1.00 0.00 H new ATOM 0 HB ILE A 66 13.607 10.167 2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 66 12.384 7.878 3.398 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.002 7.557 3.991 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.267 8.641 1.213 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.750 9.162 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.656 7.535 1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.629 8.614 5.718 1.00 0.00 H new ATOM 0 HD12 ILE A 66 13.975 9.680 5.250 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.333 10.006 4.648 1.00 0.00 H new ATOM 1005 N THR A 67 17.072 9.369 0.775 1.00 0.00 N ATOM 1006 CA THR A 67 17.699 10.055 -0.347 1.00 0.00 C ATOM 1007 C THR A 67 17.023 9.688 -1.664 1.00 0.00 C ATOM 1008 O THR A 67 17.546 9.972 -2.742 1.00 0.00 O ATOM 1009 CB THR A 67 19.200 9.720 -0.443 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.798 10.453 -1.518 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.408 8.229 -0.661 1.00 0.00 C ATOM 0 H THR A 67 17.530 8.499 1.047 1.00 0.00 H new ATOM 0 HA THR A 67 17.583 11.124 -0.168 1.00 0.00 H new ATOM 0 HB THR A 67 19.674 10.003 0.497 1.00 0.00 H new ATOM 0 HG1 THR A 67 19.131 10.607 -2.219 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.475 8.016 -0.726 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.978 7.676 0.174 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.921 7.925 -1.587 1.00 0.00 H new ATOM 1019 N PHE A 68 15.858 9.057 -1.569 1.00 0.00 N ATOM 1020 CA PHE A 68 15.110 8.650 -2.753 1.00 0.00 C ATOM 1021 C PHE A 68 13.705 8.190 -2.378 1.00 0.00 C ATOM 1022 O PHE A 68 13.533 7.267 -1.582 1.00 0.00 O ATOM 1023 CB PHE A 68 15.847 7.528 -3.488 1.00 0.00 C ATOM 1024 CG PHE A 68 15.371 7.321 -4.897 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.906 8.062 -5.939 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.390 6.385 -5.180 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.469 7.873 -7.237 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.949 6.192 -6.476 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.490 6.936 -7.506 1.00 0.00 C ATOM 0 H PHE A 68 15.411 8.816 -0.684 1.00 0.00 H new ATOM 0 HA PHE A 68 15.026 9.514 -3.413 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.913 7.753 -3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.725 6.599 -2.932 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.672 8.795 -5.735 1.00 0.00 H new ATOM 0 HD2 PHE A 68 13.965 5.799 -4.379 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.893 8.458 -8.040 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.182 5.460 -6.683 1.00 0.00 H new ATOM 0 HZ PHE A 68 14.149 6.786 -8.520 1.00 0.00 H new ATOM 1039 N LYS A 69 12.701 8.842 -2.956 1.00 0.00 N ATOM 1040 CA LYS A 69 11.310 8.501 -2.684 1.00 0.00 C ATOM 1041 C LYS A 69 10.756 7.575 -3.763 1.00 0.00 C ATOM 1042 O LYS A 69 10.210 8.034 -4.765 1.00 0.00 O ATOM 1043 CB LYS A 69 10.460 9.771 -2.601 1.00 0.00 C ATOM 1044 CG LYS A 69 10.420 10.386 -1.213 1.00 0.00 C ATOM 1045 CD LYS A 69 11.659 11.224 -0.939 1.00 0.00 C ATOM 1046 CE LYS A 69 11.530 12.000 0.362 1.00 0.00 C ATOM 1047 NZ LYS A 69 12.407 13.203 0.380 1.00 0.00 N ATOM 0 H LYS A 69 12.825 9.610 -3.616 1.00 0.00 H new ATOM 0 HA LYS A 69 11.269 7.980 -1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.851 10.506 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.443 9.539 -2.916 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.530 11.008 -1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.341 9.596 -0.466 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.535 10.576 -0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.820 11.918 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.493 12.305 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.787 11.351 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.290 13.705 1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.399 12.911 0.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 12.145 13.835 -0.403 1.00 0.00 H new ATOM 1061 N GLN A 70 10.899 6.272 -3.548 1.00 0.00 N ATOM 1062 CA GLN A 70 10.412 5.283 -4.502 1.00 0.00 C ATOM 1063 C GLN A 70 8.942 4.962 -4.251 1.00 0.00 C ATOM 1064 O GLN A 70 8.556 4.595 -3.141 1.00 0.00 O ATOM 1065 CB GLN A 70 11.247 4.004 -4.414 1.00 0.00 C ATOM 1066 CG GLN A 70 10.942 3.002 -5.516 1.00 0.00 C ATOM 1067 CD GLN A 70 10.821 3.652 -6.880 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.589 3.880 -7.320 1.00 0.00 O flip ATOM 1069 NE2 GLN A 70 11.823 3.947 -7.531 1.00 0.00 N flip ATOM 0 H GLN A 70 11.348 5.876 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 70 10.508 5.703 -5.503 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.304 4.266 -4.455 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.073 3.532 -3.447 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.730 2.249 -5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 70 10.013 2.482 -5.282 1.00 0.00 H new ATOM 0 HE21 GLN A 70 12.751 3.754 -7.154 1.00 0.00 H new ATOM 0 HE22 GLN A 70 11.725 4.385 -8.447 1.00 0.00 H new ATOM 1078 N LYS A 71 8.125 5.105 -5.289 1.00 0.00 N ATOM 1079 CA LYS A 71 6.697 4.830 -5.183 1.00 0.00 C ATOM 1080 C LYS A 71 6.403 3.361 -5.470 1.00 0.00 C ATOM 1081 O LYS A 71 6.960 2.777 -6.399 1.00 0.00 O ATOM 1082 CB LYS A 71 5.913 5.717 -6.152 1.00 0.00 C ATOM 1083 CG LYS A 71 4.406 5.613 -5.989 1.00 0.00 C ATOM 1084 CD LYS A 71 3.682 5.903 -7.293 1.00 0.00 C ATOM 1085 CE LYS A 71 3.527 7.398 -7.524 1.00 0.00 C ATOM 1086 NZ LYS A 71 3.077 7.701 -8.911 1.00 0.00 N ATOM 0 H LYS A 71 8.428 5.410 -6.214 1.00 0.00 H new ATOM 0 HA LYS A 71 6.384 5.052 -4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.215 6.754 -6.007 1.00 0.00 H new ATOM 0 HB3 LYS A 71 6.179 5.447 -7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.145 4.613 -5.642 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.073 6.314 -5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.234 5.461 -8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.699 5.432 -7.277 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.808 7.803 -6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.478 7.895 -7.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 2.983 8.730 -9.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.776 7.337 -9.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.157 7.248 -9.084 1.00 0.00 H new ATOM 1100 N ILE A 72 5.524 2.771 -4.667 1.00 0.00 N ATOM 1101 CA ILE A 72 5.154 1.371 -4.837 1.00 0.00 C ATOM 1102 C ILE A 72 3.760 1.240 -5.440 1.00 0.00 C ATOM 1103 O ILE A 72 2.985 2.196 -5.452 1.00 0.00 O ATOM 1104 CB ILE A 72 5.196 0.611 -3.498 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.318 1.313 -2.460 1.00 0.00 C ATOM 1106 CG2 ILE A 72 6.629 0.497 -2.998 1.00 0.00 C ATOM 1107 CD1 ILE A 72 4.232 0.575 -1.143 1.00 0.00 C ATOM 0 H ILE A 72 5.055 3.240 -3.892 1.00 0.00 H new ATOM 0 HA ILE A 72 5.884 0.932 -5.517 1.00 0.00 H new ATOM 0 HB ILE A 72 4.806 -0.394 -3.656 1.00 0.00 H new ATOM 0 HG12 ILE A 72 4.711 2.314 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.314 1.432 -2.867 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.642 -0.042 -2.051 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.228 -0.043 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.044 1.494 -2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.594 1.130 -0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 72 3.811 -0.417 -1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.229 0.479 -0.714 1.00 0.00 H new