USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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 106:sc= 0.0554 USER MOD Set 1.2: A 43 GLN : amide:sc= 0.00117 X(o=0.057,f=-0.054) USER MOD Single : A 35 SER OG : rot 180:sc= -0.103 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.15 USER MOD Single : A 49 SER OG : rot -140:sc= 0.458 USER MOD Single : A 56 HIS : no HE2:sc= 0.268 K(o=0.27,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.513 -5.817 -4.702 1.00 0.00 N ATOM 489 CA PRO A 33 -17.403 -5.654 -5.887 1.00 0.00 C ATOM 490 C PRO A 33 -17.953 -4.222 -5.972 1.00 0.00 C ATOM 491 O PRO A 33 -18.092 -3.538 -4.974 1.00 0.00 O ATOM 492 CB PRO A 33 -18.524 -6.664 -5.628 1.00 0.00 C ATOM 493 CG PRO A 33 -18.519 -6.863 -4.148 1.00 0.00 C ATOM 494 CD PRO A 33 -17.084 -6.746 -3.717 1.00 0.00 C ATOM 0 HA PRO A 33 -16.889 -5.824 -6.833 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.486 -6.285 -5.974 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.342 -7.601 -6.154 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.137 -6.115 -3.652 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.927 -7.839 -3.885 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.999 -6.359 -2.702 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.578 -7.712 -3.734 1.00 0.00 H new ATOM 502 N VAL A 34 -18.270 -3.768 -7.162 1.00 0.00 N ATOM 503 CA VAL A 34 -18.818 -2.383 -7.328 1.00 0.00 C ATOM 504 C VAL A 34 -20.220 -2.286 -6.710 1.00 0.00 C ATOM 505 O VAL A 34 -20.620 -1.243 -6.229 1.00 0.00 O ATOM 506 CB VAL A 34 -18.879 -2.150 -8.844 1.00 0.00 C ATOM 507 CG1 VAL A 34 -19.682 -0.880 -9.143 1.00 0.00 C ATOM 508 CG2 VAL A 34 -17.460 -1.987 -9.393 1.00 0.00 C ATOM 0 H VAL A 34 -18.173 -4.298 -8.028 1.00 0.00 H new ATOM 0 HA VAL A 34 -18.200 -1.637 -6.829 1.00 0.00 H new ATOM 0 HB VAL A 34 -19.362 -3.005 -9.317 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -19.722 -0.720 -10.220 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -20.695 -0.990 -8.755 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -19.202 -0.025 -8.667 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -17.503 -1.822 -10.470 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.980 -1.134 -8.914 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.884 -2.890 -9.187 1.00 0.00 H new ATOM 518 N SER A 35 -20.969 -3.365 -6.724 1.00 0.00 N ATOM 519 CA SER A 35 -22.346 -3.342 -6.140 1.00 0.00 C ATOM 520 C SER A 35 -22.302 -3.187 -4.611 1.00 0.00 C ATOM 521 O SER A 35 -23.300 -2.865 -3.994 1.00 0.00 O ATOM 522 CB SER A 35 -22.961 -4.692 -6.521 1.00 0.00 C ATOM 523 OG SER A 35 -24.358 -4.669 -6.252 1.00 0.00 O ATOM 0 H SER A 35 -20.683 -4.262 -7.116 1.00 0.00 H new ATOM 0 HA SER A 35 -22.926 -2.499 -6.516 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.786 -4.898 -7.577 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.484 -5.493 -5.957 1.00 0.00 H new ATOM 0 HG SER A 35 -24.753 -5.532 -6.497 1.00 0.00 H new ATOM 529 N CYS A 36 -21.159 -3.418 -3.995 1.00 0.00 N ATOM 530 CA CYS A 36 -21.047 -3.291 -2.504 1.00 0.00 C ATOM 531 C CYS A 36 -22.055 -4.214 -1.801 1.00 0.00 C ATOM 532 O CYS A 36 -22.526 -3.921 -0.717 1.00 0.00 O ATOM 533 CB CYS A 36 -21.343 -1.820 -2.195 1.00 0.00 C ATOM 534 SG CYS A 36 -20.111 -0.776 -3.011 1.00 0.00 S ATOM 0 H CYS A 36 -20.296 -3.690 -4.466 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.060 -3.585 -2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.343 -1.559 -2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.323 -1.652 -1.118 1.00 0.00 H new ATOM 539 N ARG A 37 -22.384 -5.329 -2.409 1.00 0.00 N ATOM 540 CA ARG A 37 -23.355 -6.273 -1.774 1.00 0.00 C ATOM 541 C ARG A 37 -22.615 -7.459 -1.144 1.00 0.00 C ATOM 542 O ARG A 37 -21.541 -7.836 -1.576 1.00 0.00 O ATOM 543 CB ARG A 37 -24.258 -6.752 -2.913 1.00 0.00 C ATOM 544 CG ARG A 37 -25.287 -5.669 -3.244 1.00 0.00 C ATOM 545 CD ARG A 37 -26.453 -6.292 -4.014 1.00 0.00 C ATOM 546 NE ARG A 37 -27.189 -5.137 -4.601 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.480 -5.033 -4.437 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.957 -4.421 -3.384 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.293 -5.541 -5.327 1.00 0.00 N ATOM 0 H ARG A 37 -22.022 -5.625 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.924 -5.794 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.658 -6.979 -3.794 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.765 -7.673 -2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.650 -5.204 -2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.824 -4.882 -3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.096 -6.969 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.095 -6.875 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 37 -26.684 -4.427 -5.131 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.320 -4.026 -2.692 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.965 -4.339 -3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.918 -6.017 -6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -30.302 -5.461 -5.201 1.00 0.00 H new ATOM 563 N GLY A 38 -23.190 -8.051 -0.127 1.00 0.00 N ATOM 564 CA GLY A 38 -22.537 -9.221 0.540 1.00 0.00 C ATOM 565 C GLY A 38 -21.430 -8.755 1.501 1.00 0.00 C ATOM 566 O GLY A 38 -20.589 -9.539 1.902 1.00 0.00 O ATOM 0 H GLY A 38 -24.087 -7.774 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.283 -9.795 1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.114 -9.886 -0.214 1.00 0.00 H new ATOM 570 N ILE A 39 -21.421 -7.498 1.882 1.00 0.00 N ATOM 571 CA ILE A 39 -20.367 -7.007 2.823 1.00 0.00 C ATOM 572 C ILE A 39 -21.001 -6.175 3.941 1.00 0.00 C ATOM 573 O ILE A 39 -22.106 -5.679 3.812 1.00 0.00 O ATOM 574 CB ILE A 39 -19.406 -6.147 1.986 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.138 -4.911 1.445 1.00 0.00 C ATOM 576 CG2 ILE A 39 -18.858 -6.973 0.817 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.194 -4.101 0.551 1.00 0.00 C ATOM 0 H ILE A 39 -22.096 -6.795 1.582 1.00 0.00 H new ATOM 0 HA ILE A 39 -19.839 -7.835 3.297 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.580 -5.822 2.619 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.018 -5.217 0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.490 -4.294 2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.177 -6.360 0.226 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.323 -7.840 1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -19.684 -7.307 0.189 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.717 -3.225 0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.328 -3.782 1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -18.864 -4.719 -0.284 1.00 0.00 H new ATOM 589 N SER A 40 -20.305 -6.021 5.033 1.00 0.00 N ATOM 590 CA SER A 40 -20.847 -5.222 6.167 1.00 0.00 C ATOM 591 C SER A 40 -20.616 -3.732 5.905 1.00 0.00 C ATOM 592 O SER A 40 -19.788 -3.361 5.094 1.00 0.00 O ATOM 593 CB SER A 40 -20.059 -5.674 7.403 1.00 0.00 C ATOM 594 OG SER A 40 -19.614 -7.017 7.231 1.00 0.00 O ATOM 0 H SER A 40 -19.378 -6.417 5.189 1.00 0.00 H new ATOM 0 HA SER A 40 -21.919 -5.370 6.299 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.204 -5.016 7.561 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.686 -5.601 8.292 1.00 0.00 H new ATOM 0 HG SER A 40 -18.650 -7.022 7.053 1.00 0.00 H new ATOM 600 N PHE A 41 -21.332 -2.877 6.592 1.00 0.00 N ATOM 601 CA PHE A 41 -21.143 -1.406 6.391 1.00 0.00 C ATOM 602 C PHE A 41 -19.676 -1.039 6.636 1.00 0.00 C ATOM 603 O PHE A 41 -19.048 -0.386 5.824 1.00 0.00 O ATOM 604 CB PHE A 41 -22.053 -0.738 7.429 1.00 0.00 C ATOM 605 CG PHE A 41 -21.922 0.766 7.336 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.479 1.457 6.253 1.00 0.00 C ATOM 607 CD2 PHE A 41 -21.240 1.469 8.337 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.353 2.849 6.170 1.00 0.00 C ATOM 609 CE2 PHE A 41 -21.115 2.860 8.255 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.672 3.550 7.171 1.00 0.00 C ATOM 0 H PHE A 41 -22.038 -3.133 7.282 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.391 -1.085 5.379 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -23.089 -1.033 7.261 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.785 -1.074 8.431 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.006 0.916 5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.810 0.937 9.173 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.781 3.381 5.334 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.589 3.402 9.027 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.576 4.624 7.108 1.00 0.00 H new ATOM 620 N SER A 42 -19.127 -1.470 7.746 1.00 0.00 N ATOM 621 CA SER A 42 -17.695 -1.166 8.050 1.00 0.00 C ATOM 622 C SER A 42 -16.782 -1.812 7.000 1.00 0.00 C ATOM 623 O SER A 42 -15.774 -1.248 6.618 1.00 0.00 O ATOM 624 CB SER A 42 -17.434 -1.768 9.432 1.00 0.00 C ATOM 625 OG SER A 42 -16.394 -1.038 10.074 1.00 0.00 O ATOM 0 H SER A 42 -19.611 -2.020 8.456 1.00 0.00 H new ATOM 0 HA SER A 42 -17.493 -0.095 8.034 1.00 0.00 H new ATOM 0 HB2 SER A 42 -18.342 -1.734 10.033 1.00 0.00 H new ATOM 0 HB3 SER A 42 -17.153 -2.817 9.337 1.00 0.00 H new ATOM 0 HG SER A 42 -16.225 -1.420 10.961 1.00 0.00 H new ATOM 631 N GLN A 43 -17.135 -2.983 6.521 1.00 0.00 N ATOM 632 CA GLN A 43 -16.293 -3.657 5.485 1.00 0.00 C ATOM 633 C GLN A 43 -16.281 -2.821 4.202 1.00 0.00 C ATOM 634 O GLN A 43 -15.248 -2.640 3.582 1.00 0.00 O ATOM 635 CB GLN A 43 -16.964 -5.015 5.239 1.00 0.00 C ATOM 636 CG GLN A 43 -15.915 -6.040 4.796 1.00 0.00 C ATOM 637 CD GLN A 43 -15.561 -6.961 5.968 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.414 -7.642 6.501 1.00 0.00 O ATOM 639 NE2 GLN A 43 -14.327 -7.016 6.393 1.00 0.00 N ATOM 0 H GLN A 43 -17.969 -3.499 6.803 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.257 -3.774 5.804 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.458 -5.357 6.148 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.735 -4.917 4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.298 -6.628 3.962 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.021 -5.528 4.441 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.608 -6.445 5.948 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.082 -7.630 7.170 1.00 0.00 H new ATOM 648 N ALA A 44 -17.418 -2.300 3.808 1.00 0.00 N ATOM 649 CA ALA A 44 -17.475 -1.462 2.572 1.00 0.00 C ATOM 650 C ALA A 44 -16.739 -0.138 2.805 1.00 0.00 C ATOM 651 O ALA A 44 -16.087 0.382 1.918 1.00 0.00 O ATOM 652 CB ALA A 44 -18.967 -1.221 2.317 1.00 0.00 C ATOM 0 H ALA A 44 -18.309 -2.420 4.290 1.00 0.00 H new ATOM 0 HA ALA A 44 -16.998 -1.945 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.089 -0.611 1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.471 -2.177 2.176 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.403 -0.704 3.171 1.00 0.00 H new ATOM 658 N ARG A 45 -16.833 0.399 4.000 1.00 0.00 N ATOM 659 CA ARG A 45 -16.132 1.681 4.314 1.00 0.00 C ATOM 660 C ARG A 45 -14.613 1.480 4.250 1.00 0.00 C ATOM 661 O ARG A 45 -13.887 2.324 3.757 1.00 0.00 O ATOM 662 CB ARG A 45 -16.555 2.043 5.743 1.00 0.00 C ATOM 663 CG ARG A 45 -17.319 3.372 5.739 1.00 0.00 C ATOM 664 CD ARG A 45 -16.396 4.511 5.282 1.00 0.00 C ATOM 665 NE ARG A 45 -15.450 4.739 6.416 1.00 0.00 N ATOM 666 CZ ARG A 45 -14.319 5.363 6.207 1.00 0.00 C ATOM 667 NH1 ARG A 45 -13.371 4.780 5.518 1.00 0.00 N ATOM 668 NH2 ARG A 45 -14.139 6.567 6.686 1.00 0.00 N ATOM 0 H ARG A 45 -17.368 0.001 4.772 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.389 2.467 3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.183 1.254 6.157 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.676 2.120 6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -18.180 3.303 5.075 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -17.702 3.583 6.737 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -15.860 4.240 4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -16.966 5.413 5.060 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.686 4.409 7.352 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -13.515 3.841 5.145 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -12.488 5.264 5.354 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.880 7.019 7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.258 7.054 6.524 1.00 0.00 H new ATOM 682 N SER A 46 -14.130 0.367 4.754 1.00 0.00 N ATOM 683 CA SER A 46 -12.658 0.102 4.734 1.00 0.00 C ATOM 684 C SER A 46 -12.142 0.016 3.293 1.00 0.00 C ATOM 685 O SER A 46 -11.105 0.562 2.971 1.00 0.00 O ATOM 686 CB SER A 46 -12.475 -1.239 5.450 1.00 0.00 C ATOM 687 OG SER A 46 -11.084 -1.511 5.594 1.00 0.00 O ATOM 0 H SER A 46 -14.694 -0.369 5.178 1.00 0.00 H new ATOM 0 HA SER A 46 -12.099 0.901 5.220 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.955 -1.210 6.428 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.956 -2.036 4.883 1.00 0.00 H new ATOM 0 HG SER A 46 -10.964 -2.368 6.053 1.00 0.00 H new ATOM 693 N CYS A 47 -12.855 -0.663 2.421 1.00 0.00 N ATOM 694 CA CYS A 47 -12.385 -0.772 1.004 1.00 0.00 C ATOM 695 C CYS A 47 -12.382 0.602 0.325 1.00 0.00 C ATOM 696 O CYS A 47 -11.536 0.881 -0.498 1.00 0.00 O ATOM 697 CB CYS A 47 -13.361 -1.712 0.299 1.00 0.00 C ATOM 698 SG CYS A 47 -12.749 -2.032 -1.372 1.00 0.00 S ATOM 0 H CYS A 47 -13.732 -1.141 2.628 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.364 -1.152 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.454 -2.646 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.354 -1.265 0.259 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.567 -2.833 -1.988 1.00 0.00 H new ATOM 703 N CYS A 48 -13.315 1.461 0.662 1.00 0.00 N ATOM 704 CA CYS A 48 -13.344 2.817 0.026 1.00 0.00 C ATOM 705 C CYS A 48 -12.052 3.576 0.348 1.00 0.00 C ATOM 706 O CYS A 48 -11.468 4.214 -0.506 1.00 0.00 O ATOM 707 CB CYS A 48 -14.548 3.532 0.638 1.00 0.00 C ATOM 708 SG CYS A 48 -14.595 5.249 0.061 1.00 0.00 S ATOM 0 H CYS A 48 -14.052 1.284 1.344 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.422 2.756 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.468 3.019 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.485 3.505 1.726 1.00 0.00 H new ATOM 713 N SER A 49 -11.605 3.508 1.577 1.00 0.00 N ATOM 714 CA SER A 49 -10.356 4.219 1.969 1.00 0.00 C ATOM 715 C SER A 49 -9.107 3.427 1.546 1.00 0.00 C ATOM 716 O SER A 49 -8.007 3.945 1.571 1.00 0.00 O ATOM 717 CB SER A 49 -10.439 4.319 3.491 1.00 0.00 C ATOM 718 OG SER A 49 -11.169 5.487 3.849 1.00 0.00 O ATOM 0 H SER A 49 -12.057 2.986 2.328 1.00 0.00 H new ATOM 0 HA SER A 49 -10.271 5.193 1.487 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.926 3.433 3.899 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.437 4.357 3.919 1.00 0.00 H new ATOM 0 HG SER A 49 -10.746 5.912 4.624 1.00 0.00 H new ATOM 724 N ARG A 50 -9.263 2.181 1.167 1.00 0.00 N ATOM 725 CA ARG A 50 -8.077 1.369 0.753 1.00 0.00 C ATOM 726 C ARG A 50 -7.985 1.260 -0.780 1.00 0.00 C ATOM 727 O ARG A 50 -6.909 1.106 -1.326 1.00 0.00 O ATOM 728 CB ARG A 50 -8.304 -0.014 1.374 1.00 0.00 C ATOM 729 CG ARG A 50 -7.176 -0.330 2.364 1.00 0.00 C ATOM 730 CD ARG A 50 -7.618 0.035 3.785 1.00 0.00 C ATOM 731 NE ARG A 50 -6.972 -0.982 4.666 1.00 0.00 N ATOM 732 CZ ARG A 50 -5.934 -0.659 5.392 1.00 0.00 C ATOM 733 NH1 ARG A 50 -4.761 -0.523 4.830 1.00 0.00 N ATOM 734 NH2 ARG A 50 -6.071 -0.470 6.680 1.00 0.00 N ATOM 0 H ARG A 50 -10.158 1.693 1.127 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.144 1.824 1.085 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.267 -0.040 1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.337 -0.773 0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.920 -1.388 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.278 0.228 2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.301 1.044 4.049 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.703 0.006 3.880 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.342 -1.932 4.702 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.657 -0.669 3.826 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.951 -0.271 5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.987 -0.575 7.116 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.262 -0.218 7.247 1.00 0.00 H new ATOM 748 N LEU A 51 -9.097 1.321 -1.478 1.00 0.00 N ATOM 749 CA LEU A 51 -9.051 1.199 -2.973 1.00 0.00 C ATOM 750 C LEU A 51 -10.056 2.133 -3.672 1.00 0.00 C ATOM 751 O LEU A 51 -10.240 2.050 -4.874 1.00 0.00 O ATOM 752 CB LEU A 51 -9.410 -0.263 -3.251 1.00 0.00 C ATOM 753 CG LEU A 51 -8.132 -1.074 -3.485 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.346 -2.511 -3.009 1.00 0.00 C ATOM 755 CD2 LEU A 51 -7.792 -1.078 -4.979 1.00 0.00 C ATOM 0 H LEU A 51 -10.028 1.449 -1.081 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.072 1.484 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.966 -0.677 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.059 -0.328 -4.125 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.311 -0.623 -2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.437 -3.089 -3.175 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.586 -2.510 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.168 -2.960 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.882 -1.656 -5.144 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.613 -1.527 -5.538 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.638 -0.054 -5.320 1.00 0.00 H new ATOM 767 N GLY A 52 -10.706 3.016 -2.951 1.00 0.00 N ATOM 768 CA GLY A 52 -11.690 3.939 -3.603 1.00 0.00 C ATOM 769 C GLY A 52 -12.920 3.153 -4.086 1.00 0.00 C ATOM 770 O GLY A 52 -13.582 3.548 -5.029 1.00 0.00 O ATOM 0 H GLY A 52 -10.599 3.137 -1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.997 4.711 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.220 4.446 -4.446 1.00 0.00 H new ATOM 774 N ARG A 53 -13.233 2.045 -3.455 1.00 0.00 N ATOM 775 CA ARG A 53 -14.420 1.241 -3.885 1.00 0.00 C ATOM 776 C ARG A 53 -15.489 1.230 -2.787 1.00 0.00 C ATOM 777 O ARG A 53 -15.181 1.211 -1.612 1.00 0.00 O ATOM 778 CB ARG A 53 -13.887 -0.171 -4.120 1.00 0.00 C ATOM 779 CG ARG A 53 -13.330 -0.282 -5.543 1.00 0.00 C ATOM 780 CD ARG A 53 -14.430 -0.773 -6.491 1.00 0.00 C ATOM 781 NE ARG A 53 -15.147 0.460 -6.932 1.00 0.00 N ATOM 782 CZ ARG A 53 -14.759 1.098 -8.005 1.00 0.00 C ATOM 783 NH1 ARG A 53 -14.819 0.511 -9.174 1.00 0.00 N ATOM 784 NH2 ARG A 53 -14.313 2.324 -7.909 1.00 0.00 N ATOM 0 H ARG A 53 -12.718 1.664 -2.662 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.887 1.656 -4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.107 -0.401 -3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.684 -0.900 -3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.957 0.687 -5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.486 -0.972 -5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.007 -1.308 -7.341 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.106 -1.462 -5.986 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.942 0.806 -6.394 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.169 -0.444 -9.248 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -14.516 1.009 -10.011 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.268 2.781 -6.998 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.010 2.823 -8.745 1.00 0.00 H new ATOM 798 N CYS A 54 -16.743 1.260 -3.176 1.00 0.00 N ATOM 799 CA CYS A 54 -17.868 1.269 -2.183 1.00 0.00 C ATOM 800 C CYS A 54 -17.762 2.529 -1.323 1.00 0.00 C ATOM 801 O CYS A 54 -17.673 2.474 -0.111 1.00 0.00 O ATOM 802 CB CYS A 54 -17.707 -0.004 -1.339 1.00 0.00 C ATOM 803 SG CYS A 54 -18.346 -1.421 -2.266 1.00 0.00 S ATOM 0 H CYS A 54 -17.039 1.279 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.848 1.281 -2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.657 -0.160 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.244 0.101 -0.396 1.00 0.00 H new ATOM 808 N CYS A 55 -17.744 3.664 -1.965 1.00 0.00 N ATOM 809 CA CYS A 55 -17.611 4.952 -1.233 1.00 0.00 C ATOM 810 C CYS A 55 -18.961 5.680 -1.096 1.00 0.00 C ATOM 811 O CYS A 55 -19.036 6.724 -0.476 1.00 0.00 O ATOM 812 CB CYS A 55 -16.647 5.763 -2.098 1.00 0.00 C ATOM 813 SG CYS A 55 -14.971 5.103 -1.918 1.00 0.00 S ATOM 0 H CYS A 55 -17.817 3.753 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.258 4.807 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -16.956 5.720 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.670 6.812 -1.801 1.00 0.00 H new ATOM 818 N HIS A 56 -20.022 5.153 -1.664 1.00 0.00 N ATOM 819 CA HIS A 56 -21.343 5.839 -1.554 1.00 0.00 C ATOM 820 C HIS A 56 -22.464 4.831 -1.247 1.00 0.00 C ATOM 821 O HIS A 56 -23.508 4.845 -1.871 1.00 0.00 O ATOM 822 CB HIS A 56 -21.556 6.494 -2.921 1.00 0.00 C ATOM 823 CG HIS A 56 -22.467 7.683 -2.774 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.814 7.549 -2.477 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.239 9.033 -2.878 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.341 8.785 -2.414 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.423 9.728 -2.651 1.00 0.00 N ATOM 0 H HIS A 56 -20.027 4.282 -2.195 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.361 6.566 -0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.599 6.806 -3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -21.989 5.775 -3.617 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -24.315 6.672 -2.332 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -21.285 9.487 -3.102 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.379 8.991 -2.198 1.00 0.00 H new ATOM 835 N VAL A 57 -22.263 3.966 -0.283 1.00 0.00 N ATOM 836 CA VAL A 57 -23.329 2.974 0.064 1.00 0.00 C ATOM 837 C VAL A 57 -23.994 3.370 1.388 1.00 0.00 C ATOM 838 O VAL A 57 -23.397 3.280 2.446 1.00 0.00 O ATOM 839 CB VAL A 57 -22.609 1.626 0.185 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.598 0.546 0.640 1.00 0.00 C ATOM 841 CG2 VAL A 57 -22.031 1.237 -1.177 1.00 0.00 C ATOM 0 H VAL A 57 -21.412 3.904 0.276 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.119 2.930 -0.686 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.806 1.712 0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -23.080 -0.409 0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -24.015 0.819 1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.403 0.459 -0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.518 0.279 -1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -22.838 1.155 -1.905 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.324 2.000 -1.504 1.00 0.00 H new