USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 40 SER OG : rot 114:sc= 0.458 USER MOD Set 1.2: A 43 GLN : amide:sc= 0.236 K(o=0.69,f=-0.88) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.132 USER MOD Single : A 47 CYS SG : rot 180:sc= -2.41! USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.346 -6.105 -4.014 1.00 0.00 N ATOM 489 CA PRO A 33 -17.176 -6.074 -5.250 1.00 0.00 C ATOM 490 C PRO A 33 -17.593 -4.634 -5.588 1.00 0.00 C ATOM 491 O PRO A 33 -17.884 -3.839 -4.714 1.00 0.00 O ATOM 492 CB PRO A 33 -18.387 -6.936 -4.889 1.00 0.00 C ATOM 493 CG PRO A 33 -18.458 -6.882 -3.397 1.00 0.00 C ATOM 494 CD PRO A 33 -17.037 -6.789 -2.911 1.00 0.00 C ATOM 0 HA PRO A 33 -16.650 -6.441 -6.131 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.299 -6.548 -5.343 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.265 -7.960 -5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.039 -6.021 -3.066 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.948 -7.770 -2.998 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.966 -6.225 -1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.612 -7.774 -2.720 1.00 0.00 H new ATOM 502 N VAL A 34 -17.615 -4.297 -6.856 1.00 0.00 N ATOM 503 CA VAL A 34 -18.003 -2.907 -7.269 1.00 0.00 C ATOM 504 C VAL A 34 -19.468 -2.616 -6.900 1.00 0.00 C ATOM 505 O VAL A 34 -19.829 -1.487 -6.623 1.00 0.00 O ATOM 506 CB VAL A 34 -17.811 -2.870 -8.792 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.262 -1.513 -9.338 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.330 -3.079 -9.129 1.00 0.00 C ATOM 0 H VAL A 34 -17.381 -4.925 -7.625 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.401 -2.152 -6.764 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.407 -3.662 -9.245 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.124 -1.492 -10.419 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.315 -1.358 -9.104 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.669 -0.721 -8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.196 -3.052 -10.210 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.737 -2.288 -8.670 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.003 -4.046 -8.746 1.00 0.00 H new ATOM 518 N SER A 35 -20.310 -3.622 -6.895 1.00 0.00 N ATOM 519 CA SER A 35 -21.749 -3.403 -6.543 1.00 0.00 C ATOM 520 C SER A 35 -21.911 -3.087 -5.045 1.00 0.00 C ATOM 521 O SER A 35 -22.941 -2.591 -4.624 1.00 0.00 O ATOM 522 CB SER A 35 -22.448 -4.718 -6.891 1.00 0.00 C ATOM 523 OG SER A 35 -23.742 -4.439 -7.408 1.00 0.00 O ATOM 0 H SER A 35 -20.063 -4.586 -7.120 1.00 0.00 H new ATOM 0 HA SER A 35 -22.171 -2.555 -7.083 1.00 0.00 H new ATOM 0 HB2 SER A 35 -21.862 -5.272 -7.625 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.526 -5.348 -6.005 1.00 0.00 H new ATOM 0 HG SER A 35 -24.192 -5.280 -7.634 1.00 0.00 H new ATOM 529 N CYS A 36 -20.905 -3.372 -4.242 1.00 0.00 N ATOM 530 CA CYS A 36 -20.983 -3.097 -2.768 1.00 0.00 C ATOM 531 C CYS A 36 -22.155 -3.855 -2.123 1.00 0.00 C ATOM 532 O CYS A 36 -22.669 -3.452 -1.096 1.00 0.00 O ATOM 533 CB CYS A 36 -21.179 -1.583 -2.632 1.00 0.00 C ATOM 534 SG CYS A 36 -19.903 -0.711 -3.578 1.00 0.00 S ATOM 0 H CYS A 36 -20.026 -3.787 -4.551 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.080 -3.433 -2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.168 -1.301 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.128 -1.293 -1.582 1.00 0.00 H new ATOM 539 N ARG A 37 -22.573 -4.953 -2.708 1.00 0.00 N ATOM 540 CA ARG A 37 -23.703 -5.733 -2.121 1.00 0.00 C ATOM 541 C ARG A 37 -23.182 -7.041 -1.514 1.00 0.00 C ATOM 542 O ARG A 37 -22.276 -7.661 -2.038 1.00 0.00 O ATOM 543 CB ARG A 37 -24.648 -6.027 -3.291 1.00 0.00 C ATOM 544 CG ARG A 37 -25.239 -4.717 -3.826 1.00 0.00 C ATOM 545 CD ARG A 37 -26.622 -4.483 -3.207 1.00 0.00 C ATOM 546 NE ARG A 37 -27.403 -3.769 -4.259 1.00 0.00 N ATOM 547 CZ ARG A 37 -27.352 -2.466 -4.344 1.00 0.00 C ATOM 548 NH1 ARG A 37 -26.406 -1.894 -5.043 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.245 -1.737 -3.726 1.00 0.00 N ATOM 0 H ARG A 37 -22.179 -5.340 -3.566 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.206 -5.185 -1.324 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.108 -6.544 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.449 -6.691 -2.965 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.578 -3.884 -3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.319 -4.760 -4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.097 -5.426 -2.935 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.551 -3.888 -2.297 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.978 -4.299 -4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -25.709 -2.465 -5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -26.365 -0.877 -5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.980 -2.186 -3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -28.207 -0.720 -3.791 1.00 0.00 H new ATOM 563 N GLY A 38 -23.754 -7.461 -0.414 1.00 0.00 N ATOM 564 CA GLY A 38 -23.304 -8.730 0.237 1.00 0.00 C ATOM 565 C GLY A 38 -22.100 -8.470 1.157 1.00 0.00 C ATOM 566 O GLY A 38 -21.350 -9.376 1.467 1.00 0.00 O ATOM 0 H GLY A 38 -24.516 -6.979 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.123 -9.159 0.814 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.034 -9.460 -0.526 1.00 0.00 H new ATOM 570 N ILE A 39 -21.913 -7.248 1.607 1.00 0.00 N ATOM 571 CA ILE A 39 -20.763 -6.948 2.515 1.00 0.00 C ATOM 572 C ILE A 39 -21.230 -6.077 3.686 1.00 0.00 C ATOM 573 O ILE A 39 -22.225 -5.379 3.600 1.00 0.00 O ATOM 574 CB ILE A 39 -19.720 -6.206 1.661 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.288 -4.864 1.181 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.337 -7.064 0.451 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.249 -4.143 0.317 1.00 0.00 C ATOM 0 H ILE A 39 -22.507 -6.450 1.383 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.339 -7.858 2.941 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.834 -6.020 2.269 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.201 -5.028 0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.556 -4.245 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.598 -6.535 -0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.916 -8.009 0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.224 -7.259 -0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.656 -3.190 -0.022 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.348 -3.964 0.904 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.003 -4.760 -0.547 1.00 0.00 H new ATOM 589 N SER A 40 -20.515 -6.119 4.778 1.00 0.00 N ATOM 590 CA SER A 40 -20.900 -5.305 5.967 1.00 0.00 C ATOM 591 C SER A 40 -20.568 -3.830 5.737 1.00 0.00 C ATOM 592 O SER A 40 -19.833 -3.483 4.831 1.00 0.00 O ATOM 593 CB SER A 40 -20.064 -5.857 7.121 1.00 0.00 C ATOM 594 OG SER A 40 -20.381 -7.227 7.323 1.00 0.00 O ATOM 0 H SER A 40 -19.676 -6.686 4.898 1.00 0.00 H new ATOM 0 HA SER A 40 -21.970 -5.365 6.168 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.002 -5.747 6.900 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.261 -5.289 8.031 1.00 0.00 H new ATOM 0 HG SER A 40 -19.598 -7.778 7.113 1.00 0.00 H new ATOM 600 N PHE A 41 -21.098 -2.965 6.563 1.00 0.00 N ATOM 601 CA PHE A 41 -20.812 -1.505 6.418 1.00 0.00 C ATOM 602 C PHE A 41 -19.307 -1.259 6.560 1.00 0.00 C ATOM 603 O PHE A 41 -18.703 -0.596 5.742 1.00 0.00 O ATOM 604 CB PHE A 41 -21.586 -0.829 7.559 1.00 0.00 C ATOM 605 CG PHE A 41 -21.460 0.676 7.458 1.00 0.00 C ATOM 606 CD1 PHE A 41 -21.670 1.323 6.232 1.00 0.00 C ATOM 607 CD2 PHE A 41 -21.136 1.426 8.597 1.00 0.00 C ATOM 608 CE1 PHE A 41 -21.556 2.715 6.147 1.00 0.00 C ATOM 609 CE2 PHE A 41 -21.023 2.818 8.510 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.233 3.463 7.285 1.00 0.00 C ATOM 0 H PHE A 41 -21.719 -3.208 7.335 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.111 -1.113 5.446 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.636 -1.117 7.516 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.202 -1.169 8.520 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -21.920 0.747 5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.974 0.929 9.542 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -21.717 3.213 5.202 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.774 3.395 9.388 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.146 4.537 7.218 1.00 0.00 H new ATOM 620 N SER A 42 -18.700 -1.804 7.587 1.00 0.00 N ATOM 621 CA SER A 42 -17.228 -1.617 7.778 1.00 0.00 C ATOM 622 C SER A 42 -16.463 -2.239 6.606 1.00 0.00 C ATOM 623 O SER A 42 -15.453 -1.718 6.173 1.00 0.00 O ATOM 624 CB SER A 42 -16.889 -2.335 9.085 1.00 0.00 C ATOM 625 OG SER A 42 -15.758 -1.710 9.680 1.00 0.00 O ATOM 0 H SER A 42 -19.160 -2.370 8.300 1.00 0.00 H new ATOM 0 HA SER A 42 -16.951 -0.563 7.818 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.740 -2.299 9.765 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.679 -3.387 8.893 1.00 0.00 H new ATOM 0 HG SER A 42 -15.537 -2.165 10.519 1.00 0.00 H new ATOM 631 N GLN A 43 -16.944 -3.338 6.074 1.00 0.00 N ATOM 632 CA GLN A 43 -16.248 -3.973 4.912 1.00 0.00 C ATOM 633 C GLN A 43 -16.279 -3.014 3.722 1.00 0.00 C ATOM 634 O GLN A 43 -15.278 -2.784 3.068 1.00 0.00 O ATOM 635 CB GLN A 43 -17.050 -5.241 4.602 1.00 0.00 C ATOM 636 CG GLN A 43 -16.269 -6.469 5.065 1.00 0.00 C ATOM 637 CD GLN A 43 -17.244 -7.599 5.406 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.645 -7.748 6.544 1.00 0.00 O ATOM 639 NE2 GLN A 43 -17.649 -8.408 4.464 1.00 0.00 N ATOM 0 H GLN A 43 -17.784 -3.820 6.393 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.204 -4.205 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -18.017 -5.203 5.103 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.248 -5.306 3.532 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.582 -6.792 4.283 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.665 -6.221 5.938 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.315 -8.286 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.300 -9.162 4.684 1.00 0.00 H new ATOM 648 N ALA A 44 -17.424 -2.436 3.455 1.00 0.00 N ATOM 649 CA ALA A 44 -17.537 -1.469 2.324 1.00 0.00 C ATOM 650 C ALA A 44 -16.813 -0.164 2.689 1.00 0.00 C ATOM 651 O ALA A 44 -16.242 0.499 1.843 1.00 0.00 O ATOM 652 CB ALA A 44 -19.041 -1.232 2.149 1.00 0.00 C ATOM 0 H ALA A 44 -18.287 -2.594 3.975 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.084 -1.840 1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.206 -0.529 1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.534 -2.177 1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.454 -0.821 3.070 1.00 0.00 H new ATOM 658 N ARG A 45 -16.830 0.192 3.953 1.00 0.00 N ATOM 659 CA ARG A 45 -16.144 1.437 4.408 1.00 0.00 C ATOM 660 C ARG A 45 -14.621 1.283 4.296 1.00 0.00 C ATOM 661 O ARG A 45 -13.921 2.217 3.946 1.00 0.00 O ATOM 662 CB ARG A 45 -16.551 1.602 5.876 1.00 0.00 C ATOM 663 CG ARG A 45 -17.728 2.575 5.981 1.00 0.00 C ATOM 664 CD ARG A 45 -17.705 3.262 7.350 1.00 0.00 C ATOM 665 NE ARG A 45 -16.631 4.292 7.251 1.00 0.00 N ATOM 666 CZ ARG A 45 -15.450 4.059 7.761 1.00 0.00 C ATOM 667 NH1 ARG A 45 -15.288 4.056 9.059 1.00 0.00 N ATOM 668 NH2 ARG A 45 -14.431 3.836 6.971 1.00 0.00 N ATOM 0 H ARG A 45 -17.295 -0.334 4.693 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.423 2.300 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.828 0.635 6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.707 1.973 6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -17.669 3.320 5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -18.668 2.040 5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.668 3.718 7.578 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.494 2.548 8.146 1.00 0.00 H new ATOM 0 HE ARG A 45 -16.818 5.180 6.785 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -16.083 4.235 9.673 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.367 3.874 9.458 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.559 3.844 5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.509 3.654 7.367 1.00 0.00 H new ATOM 682 N SER A 46 -14.103 0.116 4.600 1.00 0.00 N ATOM 683 CA SER A 46 -12.623 -0.098 4.521 1.00 0.00 C ATOM 684 C SER A 46 -12.142 -0.037 3.064 1.00 0.00 C ATOM 685 O SER A 46 -11.097 0.514 2.776 1.00 0.00 O ATOM 686 CB SER A 46 -12.386 -1.493 5.105 1.00 0.00 C ATOM 687 OG SER A 46 -11.009 -1.638 5.436 1.00 0.00 O ATOM 0 H SER A 46 -14.641 -0.697 4.899 1.00 0.00 H new ATOM 0 HA SER A 46 -12.074 0.671 5.064 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.002 -1.637 5.992 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.681 -2.256 4.385 1.00 0.00 H new ATOM 0 HG SER A 46 -10.855 -2.530 5.812 1.00 0.00 H new ATOM 693 N CYS A 47 -12.892 -0.605 2.145 1.00 0.00 N ATOM 694 CA CYS A 47 -12.467 -0.583 0.710 1.00 0.00 C ATOM 695 C CYS A 47 -12.551 0.834 0.128 1.00 0.00 C ATOM 696 O CYS A 47 -11.779 1.192 -0.738 1.00 0.00 O ATOM 697 CB CYS A 47 -13.433 -1.509 -0.026 1.00 0.00 C ATOM 698 SG CYS A 47 -12.908 -1.652 -1.751 1.00 0.00 S ATOM 0 H CYS A 47 -13.776 -1.080 2.328 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.431 -0.906 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.447 -2.491 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.448 -1.115 0.028 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.722 -2.440 -2.388 1.00 0.00 H new ATOM 703 N CYS A 48 -13.480 1.639 0.586 1.00 0.00 N ATOM 704 CA CYS A 48 -13.595 3.030 0.041 1.00 0.00 C ATOM 705 C CYS A 48 -12.282 3.793 0.249 1.00 0.00 C ATOM 706 O CYS A 48 -11.822 4.504 -0.623 1.00 0.00 O ATOM 707 CB CYS A 48 -14.725 3.686 0.834 1.00 0.00 C ATOM 708 SG CYS A 48 -14.826 5.446 0.414 1.00 0.00 S ATOM 0 H CYS A 48 -14.159 1.396 1.308 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.799 3.031 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.672 3.194 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.548 3.567 1.903 1.00 0.00 H new ATOM 713 N SER A 49 -11.678 3.650 1.401 1.00 0.00 N ATOM 714 CA SER A 49 -10.395 4.367 1.668 1.00 0.00 C ATOM 715 C SER A 49 -9.199 3.580 1.113 1.00 0.00 C ATOM 716 O SER A 49 -8.155 4.141 0.846 1.00 0.00 O ATOM 717 CB SER A 49 -10.308 4.470 3.191 1.00 0.00 C ATOM 718 OG SER A 49 -9.165 5.236 3.548 1.00 0.00 O ATOM 0 H SER A 49 -12.017 3.069 2.167 1.00 0.00 H new ATOM 0 HA SER A 49 -10.371 5.344 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.210 4.936 3.587 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.244 3.475 3.631 1.00 0.00 H new ATOM 0 HG SER A 49 -9.109 5.304 4.524 1.00 0.00 H new ATOM 724 N ARG A 50 -9.338 2.288 0.946 1.00 0.00 N ATOM 725 CA ARG A 50 -8.200 1.471 0.420 1.00 0.00 C ATOM 726 C ARG A 50 -8.173 1.475 -1.116 1.00 0.00 C ATOM 727 O ARG A 50 -7.117 1.401 -1.718 1.00 0.00 O ATOM 728 CB ARG A 50 -8.448 0.051 0.941 1.00 0.00 C ATOM 729 CG ARG A 50 -8.183 -0.004 2.449 1.00 0.00 C ATOM 730 CD ARG A 50 -6.706 -0.321 2.707 1.00 0.00 C ATOM 731 NE ARG A 50 -6.669 -0.963 4.057 1.00 0.00 N ATOM 732 CZ ARG A 50 -7.145 -0.331 5.100 1.00 0.00 C ATOM 733 NH1 ARG A 50 -6.436 0.608 5.673 1.00 0.00 N ATOM 734 NH2 ARG A 50 -8.326 -0.640 5.568 1.00 0.00 N ATOM 0 H ARG A 50 -10.189 1.764 1.151 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.241 1.872 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.475 -0.248 0.732 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.799 -0.655 0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.445 0.949 2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.813 -0.764 2.910 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.308 -0.989 1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.100 0.585 2.686 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.272 -1.896 4.166 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.514 0.846 5.307 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.805 1.102 6.486 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.876 -1.373 5.121 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.697 -0.148 6.381 1.00 0.00 H new ATOM 748 N LEU A 51 -9.316 1.538 -1.757 1.00 0.00 N ATOM 749 CA LEU A 51 -9.338 1.518 -3.255 1.00 0.00 C ATOM 750 C LEU A 51 -10.365 2.503 -3.836 1.00 0.00 C ATOM 751 O LEU A 51 -10.631 2.484 -5.024 1.00 0.00 O ATOM 752 CB LEU A 51 -9.731 0.080 -3.607 1.00 0.00 C ATOM 753 CG LEU A 51 -8.471 -0.769 -3.788 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.746 -2.196 -3.309 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.081 -0.796 -5.269 1.00 0.00 C ATOM 0 H LEU A 51 -10.231 1.602 -1.310 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.376 1.819 -3.669 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.354 -0.340 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.324 0.068 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.656 -0.339 -3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.849 -2.802 -3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.025 -2.179 -2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.560 -2.625 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.183 -1.401 -5.398 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.895 -1.226 -5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.886 0.220 -5.613 1.00 0.00 H new ATOM 767 N GLY A 52 -10.951 3.356 -3.028 1.00 0.00 N ATOM 768 CA GLY A 52 -11.963 4.320 -3.564 1.00 0.00 C ATOM 769 C GLY A 52 -13.191 3.554 -4.080 1.00 0.00 C ATOM 770 O GLY A 52 -13.880 4.007 -4.974 1.00 0.00 O ATOM 0 H GLY A 52 -10.773 3.426 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.261 5.020 -2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.526 4.909 -4.370 1.00 0.00 H new ATOM 774 N ARG A 53 -13.466 2.393 -3.528 1.00 0.00 N ATOM 775 CA ARG A 53 -14.641 1.593 -3.991 1.00 0.00 C ATOM 776 C ARG A 53 -15.690 1.492 -2.878 1.00 0.00 C ATOM 777 O ARG A 53 -15.362 1.343 -1.717 1.00 0.00 O ATOM 778 CB ARG A 53 -14.076 0.209 -4.318 1.00 0.00 C ATOM 779 CG ARG A 53 -13.453 0.218 -5.720 1.00 0.00 C ATOM 780 CD ARG A 53 -14.349 -0.555 -6.697 1.00 0.00 C ATOM 781 NE ARG A 53 -13.408 -1.308 -7.582 1.00 0.00 N ATOM 782 CZ ARG A 53 -12.869 -0.723 -8.621 1.00 0.00 C ATOM 783 NH1 ARG A 53 -11.852 0.084 -8.464 1.00 0.00 N ATOM 784 NH2 ARG A 53 -13.341 -0.954 -9.819 1.00 0.00 N ATOM 0 H ARG A 53 -12.924 1.967 -2.776 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.133 2.048 -4.851 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.326 -0.071 -3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.868 -0.538 -4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.326 1.244 -6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.461 -0.233 -5.689 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -15.017 -1.233 -6.166 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.976 0.123 -7.276 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.185 -2.282 -7.375 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.478 0.258 -7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.433 0.540 -9.275 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.129 -1.590 -9.943 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -12.921 -0.498 -10.629 1.00 0.00 H new ATOM 798 N CYS A 54 -16.949 1.589 -3.236 1.00 0.00 N ATOM 799 CA CYS A 54 -18.059 1.517 -2.229 1.00 0.00 C ATOM 800 C CYS A 54 -17.944 2.700 -1.270 1.00 0.00 C ATOM 801 O CYS A 54 -17.896 2.547 -0.063 1.00 0.00 O ATOM 802 CB CYS A 54 -17.892 0.179 -1.493 1.00 0.00 C ATOM 803 SG CYS A 54 -18.173 -1.188 -2.647 1.00 0.00 S ATOM 0 H CYS A 54 -17.260 1.717 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.044 1.569 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.891 0.109 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.596 0.118 -0.663 1.00 0.00 H new ATOM 808 N CYS A 55 -17.877 3.883 -1.817 1.00 0.00 N ATOM 809 CA CYS A 55 -17.736 5.106 -0.979 1.00 0.00 C ATOM 810 C CYS A 55 -19.092 5.788 -0.732 1.00 0.00 C ATOM 811 O CYS A 55 -19.204 6.637 0.133 1.00 0.00 O ATOM 812 CB CYS A 55 -16.815 6.010 -1.797 1.00 0.00 C ATOM 813 SG CYS A 55 -15.099 5.471 -1.588 1.00 0.00 S ATOM 0 H CYS A 55 -17.915 4.055 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.341 4.880 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.093 5.973 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.924 7.045 -1.475 1.00 0.00 H new ATOM 818 N HIS A 56 -20.118 5.439 -1.473 1.00 0.00 N ATOM 819 CA HIS A 56 -21.445 6.084 -1.262 1.00 0.00 C ATOM 820 C HIS A 56 -22.522 5.032 -0.955 1.00 0.00 C ATOM 821 O HIS A 56 -23.632 5.106 -1.450 1.00 0.00 O ATOM 822 CB HIS A 56 -21.747 6.806 -2.577 1.00 0.00 C ATOM 823 CG HIS A 56 -22.515 8.068 -2.291 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.127 9.299 -2.791 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.650 8.304 -1.553 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.011 10.213 -2.354 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.961 9.660 -1.594 1.00 0.00 N ATOM 0 H HIS A 56 -20.090 4.737 -2.212 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.437 6.768 -0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.818 7.043 -3.096 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.324 6.158 -3.236 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.215 7.552 -1.022 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -22.960 11.266 -2.589 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.745 10.130 -1.142 1.00 0.00 H new ATOM 835 N VAL A 57 -22.206 4.061 -0.137 1.00 0.00 N ATOM 836 CA VAL A 57 -23.214 3.014 0.212 1.00 0.00 C ATOM 837 C VAL A 57 -23.656 3.187 1.668 1.00 0.00 C ATOM 838 O VAL A 57 -22.900 2.942 2.589 1.00 0.00 O ATOM 839 CB VAL A 57 -22.497 1.673 0.013 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.376 0.533 0.535 1.00 0.00 C ATOM 841 CG2 VAL A 57 -22.226 1.459 -1.480 1.00 0.00 C ATOM 0 H VAL A 57 -21.294 3.948 0.305 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.110 3.078 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.555 1.684 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.862 -0.418 0.391 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.573 0.682 1.597 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.319 0.522 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.716 0.506 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -23.171 1.451 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.598 2.267 -1.855 1.00 0.00 H new