USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 364 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 Single : A 31 GLN : amide:sc= -0.383 K(o=-0.38,f=-1) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 81:sc= 0.103 USER MOD Single : A 40 HIS : no HE2:sc= -1.83 K(o=-1.8,f=-2.7!) USER MOD Single : A 41 MET CE :methyl -164:sc= -0.726 (180deg=-1.44!) USER MOD Single : A 55 THR OG1 : rot 180:sc= -4.33! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -3.24 X(o=-3.2,f=-3.2) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.2) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -0.173 K(o=-0.17,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 424 N GLN A 31 -14.120 -2.078 -1.118 1.00 0.00 N ATOM 425 CA GLN A 31 -13.444 -0.944 -0.512 1.00 0.00 C ATOM 426 C GLN A 31 -12.816 -1.351 0.823 1.00 0.00 C ATOM 427 O GLN A 31 -11.607 -1.228 1.007 1.00 0.00 O ATOM 428 CB GLN A 31 -14.403 0.234 -0.331 1.00 0.00 C ATOM 429 CG GLN A 31 -14.084 1.358 -1.318 1.00 0.00 C ATOM 430 CD GLN A 31 -14.486 2.720 -0.748 1.00 0.00 C ATOM 431 OE1 GLN A 31 -14.063 3.123 0.323 1.00 0.00 O ATOM 432 NE2 GLN A 31 -15.325 3.404 -1.521 1.00 0.00 N ATOM 0 HA GLN A 31 -12.647 -0.621 -1.182 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -15.429 -0.102 -0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.333 0.611 0.689 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -13.018 1.355 -1.545 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.610 1.183 -2.256 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -15.640 3.008 -2.407 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.653 4.324 -1.228 1.00 0.00 H new ATOM 441 N ALA A 32 -13.668 -1.828 1.719 1.00 0.00 N ATOM 442 CA ALA A 32 -13.212 -2.254 3.031 1.00 0.00 C ATOM 443 C ALA A 32 -11.886 -3.003 2.888 1.00 0.00 C ATOM 444 O ALA A 32 -10.994 -2.860 3.722 1.00 0.00 O ATOM 445 CB ALA A 32 -14.295 -3.106 3.696 1.00 0.00 C ATOM 0 H ALA A 32 -14.671 -1.929 1.562 1.00 0.00 H new ATOM 0 HA ALA A 32 -13.035 -1.392 3.674 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -13.953 -3.426 4.680 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.207 -2.518 3.802 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.498 -3.982 3.080 1.00 0.00 H new ATOM 451 N ARG A 33 -11.799 -3.787 1.823 1.00 0.00 N ATOM 452 CA ARG A 33 -10.597 -4.560 1.559 1.00 0.00 C ATOM 453 C ARG A 33 -9.465 -3.640 1.096 1.00 0.00 C ATOM 454 O ARG A 33 -8.347 -3.722 1.602 1.00 0.00 O ATOM 455 CB ARG A 33 -10.850 -5.624 0.489 1.00 0.00 C ATOM 456 CG ARG A 33 -12.131 -6.405 0.785 1.00 0.00 C ATOM 457 CD ARG A 33 -11.817 -7.733 1.476 1.00 0.00 C ATOM 458 NE ARG A 33 -12.047 -7.613 2.933 1.00 0.00 N ATOM 459 CZ ARG A 33 -11.545 -8.457 3.845 1.00 0.00 C ATOM 460 NH1 ARG A 33 -10.782 -9.488 3.456 1.00 0.00 N ATOM 461 NH2 ARG A 33 -11.806 -8.271 5.146 1.00 0.00 N ATOM 0 H ARG A 33 -12.541 -3.903 1.133 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.311 -5.055 2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.927 -5.150 -0.489 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.004 -6.310 0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.787 -5.808 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.669 -6.593 -0.144 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.444 -8.524 1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.782 -8.016 1.285 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.624 -6.839 3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.583 -9.630 2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.400 -10.130 4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.387 -7.487 5.443 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.424 -8.914 5.840 1.00 0.00 H new ATOM 475 N LEU A 34 -9.795 -2.784 0.140 1.00 0.00 N ATOM 476 CA LEU A 34 -8.821 -1.849 -0.397 1.00 0.00 C ATOM 477 C LEU A 34 -8.175 -1.076 0.754 1.00 0.00 C ATOM 478 O LEU A 34 -6.953 -1.074 0.897 1.00 0.00 O ATOM 479 CB LEU A 34 -9.465 -0.952 -1.456 1.00 0.00 C ATOM 480 CG LEU A 34 -8.727 0.351 -1.770 1.00 0.00 C ATOM 481 CD1 LEU A 34 -8.094 0.300 -3.162 1.00 0.00 C ATOM 482 CD2 LEU A 34 -9.652 1.558 -1.605 1.00 0.00 C ATOM 0 H LEU A 34 -10.724 -2.718 -0.277 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.022 -2.384 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.560 -1.524 -2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.475 -0.705 -1.129 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.916 0.466 -1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.576 1.238 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.383 -0.525 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.872 0.150 -3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.103 2.471 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.499 1.463 -2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.015 1.601 -0.578 1.00 0.00 H new ATOM 494 N TYR A 35 -9.023 -0.437 1.545 1.00 0.00 N ATOM 495 CA TYR A 35 -8.550 0.339 2.679 1.00 0.00 C ATOM 496 C TYR A 35 -7.744 -0.534 3.643 1.00 0.00 C ATOM 497 O TYR A 35 -6.674 -0.135 4.100 1.00 0.00 O ATOM 498 CB TYR A 35 -9.804 0.846 3.396 1.00 0.00 C ATOM 499 CG TYR A 35 -10.186 2.283 3.039 1.00 0.00 C ATOM 500 CD1 TYR A 35 -9.276 3.305 3.218 1.00 0.00 C ATOM 501 CD2 TYR A 35 -11.443 2.559 2.538 1.00 0.00 C ATOM 502 CE1 TYR A 35 -9.636 4.658 2.883 1.00 0.00 C ATOM 503 CE2 TYR A 35 -11.803 3.912 2.203 1.00 0.00 C ATOM 504 CZ TYR A 35 -10.882 4.895 2.391 1.00 0.00 C ATOM 505 OH TYR A 35 -11.222 6.173 2.074 1.00 0.00 O ATOM 0 H TYR A 35 -10.036 -0.440 1.423 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.902 1.150 2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -10.639 0.188 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -9.647 0.779 4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -8.293 3.090 3.610 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -12.156 1.760 2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -8.933 5.466 3.019 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -12.783 4.141 1.811 1.00 0.00 H new ATOM 0 HH TYR A 35 -12.141 6.192 1.733 1.00 0.00 H new ATOM 515 N SER A 36 -8.289 -1.709 3.923 1.00 0.00 N ATOM 516 CA SER A 36 -7.634 -2.641 4.824 1.00 0.00 C ATOM 517 C SER A 36 -6.263 -3.031 4.267 1.00 0.00 C ATOM 518 O SER A 36 -5.392 -3.481 5.011 1.00 0.00 O ATOM 519 CB SER A 36 -8.491 -3.889 5.044 1.00 0.00 C ATOM 520 OG SER A 36 -8.055 -4.645 6.171 1.00 0.00 O ATOM 0 H SER A 36 -9.177 -2.036 3.542 1.00 0.00 H new ATOM 0 HA SER A 36 -7.502 -2.149 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 36 -9.531 -3.594 5.186 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.456 -4.515 4.152 1.00 0.00 H new ATOM 0 HG SER A 36 -8.628 -5.432 6.278 1.00 0.00 H new ATOM 526 N CYS A 37 -6.114 -2.844 2.964 1.00 0.00 N ATOM 527 CA CYS A 37 -4.864 -3.171 2.299 1.00 0.00 C ATOM 528 C CYS A 37 -4.010 -1.903 2.233 1.00 0.00 C ATOM 529 O CYS A 37 -2.872 -1.892 2.700 1.00 0.00 O ATOM 530 CB CYS A 37 -5.101 -3.772 0.913 1.00 0.00 C ATOM 531 SG CYS A 37 -5.726 -5.485 1.072 1.00 0.00 S ATOM 0 H CYS A 37 -6.838 -2.470 2.351 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.335 -3.935 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.818 -3.164 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.173 -3.766 0.342 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.001 -5.460 1.323 1.00 0.00 H new ATOM 537 N LEU A 38 -4.591 -0.866 1.649 1.00 0.00 N ATOM 538 CA LEU A 38 -3.898 0.404 1.516 1.00 0.00 C ATOM 539 C LEU A 38 -3.245 0.766 2.852 1.00 0.00 C ATOM 540 O LEU A 38 -2.070 1.128 2.895 1.00 0.00 O ATOM 541 CB LEU A 38 -4.846 1.480 0.983 1.00 0.00 C ATOM 542 CG LEU A 38 -4.299 2.359 -0.143 1.00 0.00 C ATOM 543 CD1 LEU A 38 -5.365 3.335 -0.644 1.00 0.00 C ATOM 544 CD2 LEU A 38 -3.022 3.079 0.295 1.00 0.00 C ATOM 0 H LEU A 38 -5.535 -0.879 1.262 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.098 0.326 0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.754 0.992 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.135 2.125 1.813 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.034 1.715 -0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.950 3.948 -1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.221 2.776 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.685 3.977 0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.654 3.697 -0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.238 3.710 1.157 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.264 2.344 0.564 1.00 0.00 H new ATOM 556 N ASP A 39 -4.036 0.657 3.909 1.00 0.00 N ATOM 557 CA ASP A 39 -3.550 0.969 5.243 1.00 0.00 C ATOM 558 C ASP A 39 -2.152 0.375 5.423 1.00 0.00 C ATOM 559 O ASP A 39 -1.190 1.103 5.663 1.00 0.00 O ATOM 560 CB ASP A 39 -4.461 0.368 6.315 1.00 0.00 C ATOM 561 CG ASP A 39 -4.963 1.360 7.366 1.00 0.00 C ATOM 562 OD1 ASP A 39 -4.106 2.079 7.924 1.00 0.00 O ATOM 563 OD2 ASP A 39 -6.193 1.376 7.589 1.00 0.00 O ATOM 0 H ASP A 39 -5.010 0.357 3.869 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.533 2.053 5.351 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.322 -0.087 5.826 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.922 -0.433 6.821 1.00 0.00 H new ATOM 568 N HIS A 40 -2.083 -0.943 5.300 1.00 0.00 N ATOM 569 CA HIS A 40 -0.819 -1.643 5.447 1.00 0.00 C ATOM 570 C HIS A 40 0.277 -0.888 4.691 1.00 0.00 C ATOM 571 O HIS A 40 1.100 -0.207 5.300 1.00 0.00 O ATOM 572 CB HIS A 40 -0.950 -3.101 5.001 1.00 0.00 C ATOM 573 CG HIS A 40 0.363 -3.845 4.941 1.00 0.00 C ATOM 574 ND1 HIS A 40 0.930 -4.456 6.046 1.00 0.00 N ATOM 575 CD2 HIS A 40 1.212 -4.072 3.898 1.00 0.00 C ATOM 576 CE1 HIS A 40 2.069 -5.020 5.673 1.00 0.00 C ATOM 577 NE2 HIS A 40 2.242 -4.780 4.342 1.00 0.00 N ATOM 0 H HIS A 40 -2.883 -1.544 5.100 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.534 -1.670 6.499 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.620 -3.621 5.686 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.417 -3.129 4.016 1.00 0.00 H new ATOM 0 HD1 HIS A 40 0.538 -4.470 6.987 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.070 -3.733 2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.742 -5.573 6.311 1.00 0.00 H new ATOM 585 N MET A 41 0.251 -1.036 3.374 1.00 0.00 N ATOM 586 CA MET A 41 1.232 -0.376 2.528 1.00 0.00 C ATOM 587 C MET A 41 1.269 1.128 2.802 1.00 0.00 C ATOM 588 O MET A 41 2.227 1.806 2.434 1.00 0.00 O ATOM 589 CB MET A 41 0.883 -0.619 1.058 1.00 0.00 C ATOM 590 CG MET A 41 1.772 -1.711 0.458 1.00 0.00 C ATOM 591 SD MET A 41 1.707 -1.639 -1.325 1.00 0.00 S ATOM 592 CE MET A 41 -0.035 -1.325 -1.559 1.00 0.00 C ATOM 0 H MET A 41 -0.433 -1.603 2.872 1.00 0.00 H new ATOM 0 HA MET A 41 2.215 -0.791 2.751 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.164 -0.909 0.972 1.00 0.00 H new ATOM 0 HB3 MET A 41 1.005 0.306 0.494 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.800 -1.583 0.798 1.00 0.00 H new ATOM 0 HG3 MET A 41 1.442 -2.691 0.803 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.306 -1.530 -2.595 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.613 -1.971 -0.898 1.00 0.00 H new ATOM 0 HE3 MET A 41 -0.251 -0.282 -1.327 1.00 0.00 H new ATOM 602 N ARG A 42 0.215 1.606 3.447 1.00 0.00 N ATOM 603 CA ARG A 42 0.115 3.018 3.775 1.00 0.00 C ATOM 604 C ARG A 42 0.813 3.305 5.105 1.00 0.00 C ATOM 605 O ARG A 42 1.029 4.463 5.460 1.00 0.00 O ATOM 606 CB ARG A 42 -1.347 3.460 3.869 1.00 0.00 C ATOM 607 CG ARG A 42 -1.469 4.801 4.595 1.00 0.00 C ATOM 608 CD ARG A 42 -2.711 5.565 4.130 1.00 0.00 C ATOM 609 NE ARG A 42 -2.793 6.868 4.827 1.00 0.00 N ATOM 610 CZ ARG A 42 -3.820 7.721 4.707 1.00 0.00 C ATOM 611 NH1 ARG A 42 -4.857 7.413 3.916 1.00 0.00 N ATOM 612 NH2 ARG A 42 -3.809 8.881 5.377 1.00 0.00 N ATOM 0 H ARG A 42 -0.577 1.040 3.751 1.00 0.00 H new ATOM 0 HA ARG A 42 0.602 3.578 2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.770 3.545 2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.926 2.703 4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.523 4.633 5.671 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.578 5.401 4.410 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.670 5.722 3.052 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.607 4.978 4.333 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.020 7.134 5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.865 6.530 3.406 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.639 8.062 3.824 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.019 9.115 5.978 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.590 9.530 5.286 1.00 0.00 H new ATOM 626 N GLU A 43 1.148 2.231 5.805 1.00 0.00 N ATOM 627 CA GLU A 43 1.817 2.353 7.089 1.00 0.00 C ATOM 628 C GLU A 43 3.335 2.297 6.903 1.00 0.00 C ATOM 629 O GLU A 43 4.077 2.957 7.629 1.00 0.00 O ATOM 630 CB GLU A 43 1.344 1.268 8.059 1.00 0.00 C ATOM 631 CG GLU A 43 1.660 1.652 9.506 1.00 0.00 C ATOM 632 CD GLU A 43 0.709 0.953 10.479 1.00 0.00 C ATOM 633 OE1 GLU A 43 -0.511 1.195 10.353 1.00 0.00 O ATOM 634 OE2 GLU A 43 1.222 0.191 11.327 1.00 0.00 O ATOM 0 H GLU A 43 0.969 1.272 5.507 1.00 0.00 H new ATOM 0 HA GLU A 43 1.558 3.319 7.522 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.271 1.116 7.945 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.827 0.322 7.816 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.690 1.382 9.741 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.579 2.732 9.625 1.00 0.00 H new ATOM 641 N VAL A 44 3.751 1.505 5.926 1.00 0.00 N ATOM 642 CA VAL A 44 5.167 1.355 5.636 1.00 0.00 C ATOM 643 C VAL A 44 5.566 2.348 4.542 1.00 0.00 C ATOM 644 O VAL A 44 6.478 3.151 4.731 1.00 0.00 O ATOM 645 CB VAL A 44 5.475 -0.097 5.267 1.00 0.00 C ATOM 646 CG1 VAL A 44 4.724 -0.512 4.000 1.00 0.00 C ATOM 647 CG2 VAL A 44 6.981 -0.315 5.108 1.00 0.00 C ATOM 0 H VAL A 44 3.132 0.960 5.325 1.00 0.00 H new ATOM 0 HA VAL A 44 5.764 1.585 6.518 1.00 0.00 H new ATOM 0 HB VAL A 44 5.129 -0.731 6.084 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.961 -1.549 3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.651 -0.413 4.164 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.025 0.130 3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.172 -1.356 4.846 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.361 0.334 4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.484 -0.079 6.046 1.00 0.00 H new ATOM 657 N LEU A 45 4.864 2.259 3.422 1.00 0.00 N ATOM 658 CA LEU A 45 5.134 3.139 2.298 1.00 0.00 C ATOM 659 C LEU A 45 4.371 4.452 2.488 1.00 0.00 C ATOM 660 O LEU A 45 4.950 5.532 2.381 1.00 0.00 O ATOM 661 CB LEU A 45 4.822 2.433 0.977 1.00 0.00 C ATOM 662 CG LEU A 45 5.546 1.107 0.738 1.00 0.00 C ATOM 663 CD1 LEU A 45 4.551 -0.014 0.430 1.00 0.00 C ATOM 664 CD2 LEU A 45 6.605 1.250 -0.357 1.00 0.00 C ATOM 0 H LEU A 45 4.109 1.591 3.269 1.00 0.00 H new ATOM 0 HA LEU A 45 6.194 3.389 2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.748 2.252 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.067 3.111 0.159 1.00 0.00 H new ATOM 0 HG LEU A 45 6.066 0.832 1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.092 -0.946 0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.868 -0.136 1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.983 0.240 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.105 0.293 -0.507 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.128 1.560 -1.287 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.338 1.999 -0.058 1.00 0.00 H new ATOM 676 N GLY A 46 3.083 4.315 2.768 1.00 0.00 N ATOM 677 CA GLY A 46 2.235 5.477 2.974 1.00 0.00 C ATOM 678 C GLY A 46 2.995 6.588 3.701 1.00 0.00 C ATOM 679 O GLY A 46 2.722 7.770 3.494 1.00 0.00 O ATOM 0 H GLY A 46 2.606 3.418 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.877 5.845 2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.357 5.193 3.554 1.00 0.00 H new ATOM 683 N ASP A 47 3.934 6.170 4.538 1.00 0.00 N ATOM 684 CA ASP A 47 4.735 7.116 5.296 1.00 0.00 C ATOM 685 C ASP A 47 5.070 8.318 4.412 1.00 0.00 C ATOM 686 O ASP A 47 4.735 9.453 4.748 1.00 0.00 O ATOM 687 CB ASP A 47 6.051 6.482 5.751 1.00 0.00 C ATOM 688 CG ASP A 47 6.037 5.911 7.170 1.00 0.00 C ATOM 689 OD1 ASP A 47 4.921 5.764 7.712 1.00 0.00 O ATOM 690 OD2 ASP A 47 7.144 5.634 7.682 1.00 0.00 O ATOM 0 H ASP A 47 4.158 5.189 4.708 1.00 0.00 H new ATOM 0 HA ASP A 47 4.160 7.421 6.170 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.311 5.683 5.057 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.840 7.231 5.685 1.00 0.00 H new ATOM 695 N ALA A 48 5.728 8.029 3.299 1.00 0.00 N ATOM 696 CA ALA A 48 6.112 9.072 2.363 1.00 0.00 C ATOM 697 C ALA A 48 5.283 8.936 1.085 1.00 0.00 C ATOM 698 O ALA A 48 4.870 9.935 0.498 1.00 0.00 O ATOM 699 CB ALA A 48 7.616 8.989 2.095 1.00 0.00 C ATOM 0 H ALA A 48 6.005 7.087 3.024 1.00 0.00 H new ATOM 0 HA ALA A 48 5.910 10.057 2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.904 9.771 1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 48 8.160 9.122 3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.857 8.014 1.671 1.00 0.00 H new ATOM 705 N VAL A 49 5.065 7.690 0.689 1.00 0.00 N ATOM 706 CA VAL A 49 4.293 7.410 -0.509 1.00 0.00 C ATOM 707 C VAL A 49 2.830 7.787 -0.269 1.00 0.00 C ATOM 708 O VAL A 49 2.316 7.622 0.837 1.00 0.00 O ATOM 709 CB VAL A 49 4.473 5.946 -0.918 1.00 0.00 C ATOM 710 CG1 VAL A 49 3.492 5.561 -2.026 1.00 0.00 C ATOM 711 CG2 VAL A 49 5.917 5.670 -1.342 1.00 0.00 C ATOM 0 H VAL A 49 5.410 6.863 1.177 1.00 0.00 H new ATOM 0 HA VAL A 49 4.652 8.014 -1.343 1.00 0.00 H new ATOM 0 HB VAL A 49 4.255 5.326 -0.049 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.642 4.516 -2.297 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.471 5.701 -1.673 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.664 6.191 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 49 6.019 4.623 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 49 6.175 6.304 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.588 5.886 -0.511 1.00 0.00 H new ATOM 721 N PRO A 50 2.184 8.301 -1.349 1.00 0.00 N ATOM 722 CA PRO A 50 0.790 8.703 -1.266 1.00 0.00 C ATOM 723 C PRO A 50 -0.133 7.483 -1.250 1.00 0.00 C ATOM 724 O PRO A 50 0.322 6.358 -1.047 1.00 0.00 O ATOM 725 CB PRO A 50 0.567 9.601 -2.472 1.00 0.00 C ATOM 726 CG PRO A 50 1.704 9.296 -3.434 1.00 0.00 C ATOM 727 CD PRO A 50 2.760 8.511 -2.674 1.00 0.00 C ATOM 0 HA PRO A 50 0.560 9.234 -0.342 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.400 9.402 -2.934 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.571 10.652 -2.183 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.340 8.721 -4.285 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.126 10.219 -3.831 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.979 7.563 -3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.698 9.063 -2.615 1.00 0.00 H new ATOM 735 N ASP A 51 -1.413 7.746 -1.468 1.00 0.00 N ATOM 736 CA ASP A 51 -2.404 6.684 -1.481 1.00 0.00 C ATOM 737 C ASP A 51 -2.588 6.182 -2.914 1.00 0.00 C ATOM 738 O ASP A 51 -2.543 4.978 -3.165 1.00 0.00 O ATOM 739 CB ASP A 51 -3.759 7.187 -0.978 1.00 0.00 C ATOM 740 CG ASP A 51 -3.894 7.270 0.543 1.00 0.00 C ATOM 741 OD1 ASP A 51 -2.844 7.163 1.213 1.00 0.00 O ATOM 742 OD2 ASP A 51 -5.044 7.439 1.002 1.00 0.00 O ATOM 0 H ASP A 51 -1.787 8.680 -1.637 1.00 0.00 H new ATOM 0 HA ASP A 51 -2.051 5.886 -0.827 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.941 8.176 -1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.539 6.529 -1.361 1.00 0.00 H new ATOM 747 N ASP A 52 -2.792 7.129 -3.818 1.00 0.00 N ATOM 748 CA ASP A 52 -2.983 6.798 -5.219 1.00 0.00 C ATOM 749 C ASP A 52 -2.039 5.657 -5.603 1.00 0.00 C ATOM 750 O ASP A 52 -2.486 4.548 -5.894 1.00 0.00 O ATOM 751 CB ASP A 52 -2.666 7.996 -6.116 1.00 0.00 C ATOM 752 CG ASP A 52 -3.761 9.062 -6.184 1.00 0.00 C ATOM 753 OD1 ASP A 52 -4.668 8.891 -7.027 1.00 0.00 O ATOM 754 OD2 ASP A 52 -3.666 10.024 -5.392 1.00 0.00 O ATOM 0 H ASP A 52 -2.829 8.126 -3.607 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.025 6.509 -5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.747 8.463 -5.761 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -2.470 7.633 -7.125 1.00 0.00 H new ATOM 759 N ILE A 53 -0.751 5.967 -5.591 1.00 0.00 N ATOM 760 CA ILE A 53 0.259 4.982 -5.933 1.00 0.00 C ATOM 761 C ILE A 53 -0.143 3.623 -5.355 1.00 0.00 C ATOM 762 O ILE A 53 -0.279 2.647 -6.091 1.00 0.00 O ATOM 763 CB ILE A 53 1.643 5.455 -5.486 1.00 0.00 C ATOM 764 CG1 ILE A 53 2.103 6.660 -6.309 1.00 0.00 C ATOM 765 CG2 ILE A 53 2.656 4.309 -5.532 1.00 0.00 C ATOM 766 CD1 ILE A 53 3.627 6.793 -6.283 1.00 0.00 C ATOM 0 H ILE A 53 -0.384 6.888 -5.349 1.00 0.00 H new ATOM 0 HA ILE A 53 0.323 4.863 -7.015 1.00 0.00 H new ATOM 0 HB ILE A 53 1.573 5.781 -4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.761 6.553 -7.339 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.648 7.569 -5.915 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.632 4.673 -5.209 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.330 3.508 -4.869 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.729 3.929 -6.551 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.927 7.657 -6.876 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.963 6.924 -5.254 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.078 5.893 -6.700 1.00 0.00 H new ATOM 778 N LEU A 54 -0.322 3.604 -4.043 1.00 0.00 N ATOM 779 CA LEU A 54 -0.705 2.382 -3.357 1.00 0.00 C ATOM 780 C LEU A 54 -1.996 1.839 -3.975 1.00 0.00 C ATOM 781 O LEU A 54 -2.043 0.691 -4.413 1.00 0.00 O ATOM 782 CB LEU A 54 -0.799 2.620 -1.849 1.00 0.00 C ATOM 783 CG LEU A 54 0.440 3.229 -1.188 1.00 0.00 C ATOM 784 CD1 LEU A 54 0.190 3.505 0.296 1.00 0.00 C ATOM 785 CD2 LEU A 54 1.669 2.345 -1.408 1.00 0.00 C ATOM 0 H LEU A 54 -0.209 4.416 -3.436 1.00 0.00 H new ATOM 0 HA LEU A 54 0.060 1.616 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -1.648 3.276 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -1.015 1.668 -1.364 1.00 0.00 H new ATOM 0 HG LEU A 54 0.644 4.188 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.086 3.937 0.742 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.641 4.203 0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.054 2.572 0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 54 2.535 2.800 -0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.491 1.360 -0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.858 2.244 -2.477 1.00 0.00 H new ATOM 797 N THR A 55 -3.010 2.691 -3.991 1.00 0.00 N ATOM 798 CA THR A 55 -4.298 2.311 -4.548 1.00 0.00 C ATOM 799 C THR A 55 -4.113 1.650 -5.915 1.00 0.00 C ATOM 800 O THR A 55 -4.536 0.513 -6.121 1.00 0.00 O ATOM 801 CB THR A 55 -5.181 3.560 -4.591 1.00 0.00 C ATOM 802 OG1 THR A 55 -5.579 3.751 -3.236 1.00 0.00 O ATOM 803 CG2 THR A 55 -6.496 3.322 -5.336 1.00 0.00 C ATOM 0 H THR A 55 -2.966 3.643 -3.627 1.00 0.00 H new ATOM 0 HA THR A 55 -4.794 1.566 -3.926 1.00 0.00 H new ATOM 0 HB THR A 55 -4.635 4.374 -5.069 1.00 0.00 H new ATOM 0 HG1 THR A 55 -6.154 4.542 -3.172 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.085 4.239 -5.337 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.284 3.026 -6.363 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.058 2.531 -4.839 1.00 0.00 H new ATOM 811 N GLU A 56 -3.481 2.390 -6.814 1.00 0.00 N ATOM 812 CA GLU A 56 -3.235 1.889 -8.156 1.00 0.00 C ATOM 813 C GLU A 56 -2.659 0.472 -8.097 1.00 0.00 C ATOM 814 O GLU A 56 -3.203 -0.448 -8.704 1.00 0.00 O ATOM 815 CB GLU A 56 -2.306 2.826 -8.929 1.00 0.00 C ATOM 816 CG GLU A 56 -3.106 3.791 -9.807 1.00 0.00 C ATOM 817 CD GLU A 56 -2.181 4.776 -10.524 1.00 0.00 C ATOM 818 OE1 GLU A 56 -1.045 4.360 -10.841 1.00 0.00 O ATOM 819 OE2 GLU A 56 -2.630 5.922 -10.740 1.00 0.00 O ATOM 0 H GLU A 56 -3.132 3.332 -6.640 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.185 1.852 -8.688 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.690 3.391 -8.230 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -1.628 2.241 -9.550 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.682 3.228 -10.541 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.821 4.339 -9.193 1.00 0.00 H new ATOM 826 N ALA A 57 -1.566 0.342 -7.359 1.00 0.00 N ATOM 827 CA ALA A 57 -0.911 -0.946 -7.213 1.00 0.00 C ATOM 828 C ALA A 57 -1.965 -2.021 -6.940 1.00 0.00 C ATOM 829 O ALA A 57 -1.992 -3.053 -7.609 1.00 0.00 O ATOM 830 CB ALA A 57 0.138 -0.862 -6.102 1.00 0.00 C ATOM 0 H ALA A 57 -1.118 1.108 -6.856 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.392 -1.219 -8.132 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.630 -1.829 -5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.879 -0.105 -6.358 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.347 -0.593 -5.164 1.00 0.00 H new ATOM 836 N ILE A 58 -2.807 -1.743 -5.955 1.00 0.00 N ATOM 837 CA ILE A 58 -3.860 -2.673 -5.586 1.00 0.00 C ATOM 838 C ILE A 58 -4.675 -3.035 -6.829 1.00 0.00 C ATOM 839 O ILE A 58 -4.748 -4.203 -7.209 1.00 0.00 O ATOM 840 CB ILE A 58 -4.703 -2.102 -4.443 1.00 0.00 C ATOM 841 CG1 ILE A 58 -3.878 -1.983 -3.160 1.00 0.00 C ATOM 842 CG2 ILE A 58 -5.974 -2.928 -4.234 1.00 0.00 C ATOM 843 CD1 ILE A 58 -4.249 -0.717 -2.386 1.00 0.00 C ATOM 0 H ILE A 58 -2.781 -0.887 -5.401 1.00 0.00 H new ATOM 0 HA ILE A 58 -3.432 -3.600 -5.204 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.016 -1.095 -4.719 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -4.045 -2.859 -2.533 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.816 -1.965 -3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -6.555 -2.501 -3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.570 -2.917 -5.147 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.704 -3.955 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.648 -0.656 -1.478 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -4.058 0.158 -3.007 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -5.306 -0.750 -2.120 1.00 0.00 H new ATOM 855 N LEU A 59 -5.265 -2.012 -7.429 1.00 0.00 N ATOM 856 CA LEU A 59 -6.072 -2.208 -8.622 1.00 0.00 C ATOM 857 C LEU A 59 -5.191 -2.768 -9.741 1.00 0.00 C ATOM 858 O LEU A 59 -5.699 -3.255 -10.750 1.00 0.00 O ATOM 859 CB LEU A 59 -6.795 -0.914 -8.998 1.00 0.00 C ATOM 860 CG LEU A 59 -7.628 -0.265 -7.891 1.00 0.00 C ATOM 861 CD1 LEU A 59 -8.040 -1.296 -6.839 1.00 0.00 C ATOM 862 CD2 LEU A 59 -6.888 0.922 -7.271 1.00 0.00 C ATOM 0 H LEU A 59 -5.201 -1.045 -7.112 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.857 -2.941 -8.436 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -6.052 -0.192 -9.337 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.450 -1.120 -9.845 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.543 0.124 -8.337 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -8.631 -0.808 -6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -8.634 -2.079 -7.310 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -7.149 -1.736 -6.393 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.503 1.365 -6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.945 0.580 -6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.688 1.668 -8.040 1.00 0.00 H new ATOM 874 N LYS A 60 -3.887 -2.680 -9.525 1.00 0.00 N ATOM 875 CA LYS A 60 -2.931 -3.171 -10.502 1.00 0.00 C ATOM 876 C LYS A 60 -2.897 -4.700 -10.452 1.00 0.00 C ATOM 877 O LYS A 60 -2.497 -5.348 -11.418 1.00 0.00 O ATOM 878 CB LYS A 60 -1.564 -2.519 -10.290 1.00 0.00 C ATOM 879 CG LYS A 60 -0.781 -2.447 -11.603 1.00 0.00 C ATOM 880 CD LYS A 60 -1.099 -1.157 -12.362 1.00 0.00 C ATOM 881 CE LYS A 60 -2.464 -1.247 -13.047 1.00 0.00 C ATOM 882 NZ LYS A 60 -2.540 -0.294 -14.177 1.00 0.00 N ATOM 0 H LYS A 60 -3.470 -2.275 -8.687 1.00 0.00 H new ATOM 0 HA LYS A 60 -3.239 -2.891 -11.509 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -1.695 -1.516 -9.885 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -0.996 -3.088 -9.554 1.00 0.00 H new ATOM 0 HG2 LYS A 60 0.288 -2.497 -11.396 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.026 -3.308 -12.224 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.089 -0.313 -11.672 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -0.326 -0.969 -13.107 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.630 -2.262 -13.408 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.254 -1.031 -12.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -3.473 -0.368 -14.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.402 0.675 -13.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.798 -0.518 -14.871 1.00 0.00 H new ATOM 896 N HIS A 61 -3.323 -5.233 -9.316 1.00 0.00 N ATOM 897 CA HIS A 61 -3.346 -6.673 -9.127 1.00 0.00 C ATOM 898 C HIS A 61 -4.679 -7.087 -8.499 1.00 0.00 C ATOM 899 O HIS A 61 -4.735 -8.042 -7.726 1.00 0.00 O ATOM 900 CB HIS A 61 -2.137 -7.133 -8.309 1.00 0.00 C ATOM 901 CG HIS A 61 -0.853 -6.419 -8.656 1.00 0.00 C ATOM 902 ND1 HIS A 61 -0.315 -6.420 -9.931 1.00 0.00 N ATOM 903 CD2 HIS A 61 -0.007 -5.680 -7.882 1.00 0.00 C ATOM 904 CE1 HIS A 61 0.804 -5.712 -9.914 1.00 0.00 C ATOM 905 NE2 HIS A 61 0.994 -5.254 -8.643 1.00 0.00 N ATOM 0 H HIS A 61 -3.655 -4.693 -8.517 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.269 -7.172 -10.093 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.349 -6.983 -7.250 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.997 -8.204 -8.458 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.131 -5.476 -6.829 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.452 -5.529 -10.758 1.00 0.00 H new ATOM 0 HE2 HIS A 61 1.776 -4.679 -8.329 1.00 0.00 H new ATOM 913 N LYS A 62 -5.719 -6.347 -8.855 1.00 0.00 N ATOM 914 CA LYS A 62 -7.047 -6.625 -8.336 1.00 0.00 C ATOM 915 C LYS A 62 -6.943 -7.012 -6.859 1.00 0.00 C ATOM 916 O LYS A 62 -7.186 -8.161 -6.496 1.00 0.00 O ATOM 917 CB LYS A 62 -7.750 -7.675 -9.198 1.00 0.00 C ATOM 918 CG LYS A 62 -8.739 -7.019 -10.164 1.00 0.00 C ATOM 919 CD LYS A 62 -10.143 -6.964 -9.557 1.00 0.00 C ATOM 920 CE LYS A 62 -10.375 -5.636 -8.833 1.00 0.00 C ATOM 921 NZ LYS A 62 -11.824 -5.355 -8.719 1.00 0.00 N ATOM 0 H LYS A 62 -5.669 -5.556 -9.496 1.00 0.00 H new ATOM 0 HA LYS A 62 -7.671 -5.733 -8.389 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.010 -8.244 -9.761 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -8.277 -8.383 -8.558 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.403 -6.010 -10.405 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -8.765 -7.578 -11.099 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -10.888 -7.089 -10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -10.274 -7.791 -8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -9.926 -5.673 -7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.883 -4.828 -9.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -11.964 -4.450 -8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -12.243 -5.299 -9.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -12.284 -6.117 -8.182 1.00 0.00 H new ATOM 935 N PHE A 63 -6.580 -6.029 -6.048 1.00 0.00 N ATOM 936 CA PHE A 63 -6.441 -6.252 -4.619 1.00 0.00 C ATOM 937 C PHE A 63 -5.464 -7.395 -4.335 1.00 0.00 C ATOM 938 O PHE A 63 -5.869 -8.552 -4.235 1.00 0.00 O ATOM 939 CB PHE A 63 -7.824 -6.636 -4.089 1.00 0.00 C ATOM 940 CG PHE A 63 -8.839 -5.491 -4.112 1.00 0.00 C ATOM 941 CD1 PHE A 63 -9.183 -4.912 -5.293 1.00 0.00 C ATOM 942 CD2 PHE A 63 -9.396 -5.053 -2.952 1.00 0.00 C ATOM 943 CE1 PHE A 63 -10.125 -3.849 -5.315 1.00 0.00 C ATOM 944 CE2 PHE A 63 -10.338 -3.990 -2.973 1.00 0.00 C ATOM 945 CZ PHE A 63 -10.683 -3.411 -4.155 1.00 0.00 C ATOM 0 H PHE A 63 -6.378 -5.077 -6.353 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.056 -5.353 -4.138 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -8.212 -7.464 -4.682 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.722 -6.997 -3.066 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.740 -5.260 -6.214 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -9.122 -5.513 -2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -10.398 -3.389 -6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -10.780 -3.642 -2.051 1.00 0.00 H new ATOM 0 HZ PHE A 63 -11.400 -2.604 -4.172 1.00 0.00 H new ATOM 955 N ASP A 64 -4.196 -7.031 -4.214 1.00 0.00 N ATOM 956 CA ASP A 64 -3.158 -8.011 -3.943 1.00 0.00 C ATOM 957 C ASP A 64 -1.906 -7.295 -3.433 1.00 0.00 C ATOM 958 O ASP A 64 -0.991 -7.011 -4.204 1.00 0.00 O ATOM 959 CB ASP A 64 -2.780 -8.777 -5.213 1.00 0.00 C ATOM 960 CG ASP A 64 -3.158 -10.259 -5.210 1.00 0.00 C ATOM 961 OD1 ASP A 64 -3.434 -10.773 -4.104 1.00 0.00 O ATOM 962 OD2 ASP A 64 -3.163 -10.846 -6.314 1.00 0.00 O ATOM 0 H ASP A 64 -3.864 -6.070 -4.299 1.00 0.00 H new ATOM 0 HA ASP A 64 -3.540 -8.710 -3.199 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -3.260 -8.297 -6.066 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -1.704 -8.692 -5.364 1.00 0.00 H new ATOM 967 N VAL A 65 -1.906 -7.023 -2.136 1.00 0.00 N ATOM 968 CA VAL A 65 -0.782 -6.345 -1.513 1.00 0.00 C ATOM 969 C VAL A 65 0.496 -7.147 -1.769 1.00 0.00 C ATOM 970 O VAL A 65 1.472 -6.615 -2.297 1.00 0.00 O ATOM 971 CB VAL A 65 -1.062 -6.125 -0.026 1.00 0.00 C ATOM 972 CG1 VAL A 65 0.190 -5.630 0.701 1.00 0.00 C ATOM 973 CG2 VAL A 65 -2.231 -5.158 0.175 1.00 0.00 C ATOM 0 H VAL A 65 -2.667 -7.260 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.640 -5.357 -1.952 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.343 -7.085 0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.037 -5.482 1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 65 0.985 -6.369 0.601 1.00 0.00 H new ATOM 0 HG13 VAL A 65 0.515 -4.686 0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -2.409 -5.019 1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -1.991 -4.197 -0.281 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -3.127 -5.568 -0.292 1.00 0.00 H new ATOM 983 N GLN A 66 0.450 -8.413 -1.382 1.00 0.00 N ATOM 984 CA GLN A 66 1.592 -9.293 -1.563 1.00 0.00 C ATOM 985 C GLN A 66 2.283 -8.999 -2.896 1.00 0.00 C ATOM 986 O GLN A 66 3.504 -9.105 -3.003 1.00 0.00 O ATOM 987 CB GLN A 66 1.171 -10.762 -1.475 1.00 0.00 C ATOM 988 CG GLN A 66 1.581 -11.370 -0.133 1.00 0.00 C ATOM 989 CD GLN A 66 2.052 -12.815 -0.306 1.00 0.00 C ATOM 990 OE1 GLN A 66 1.785 -13.467 -1.303 1.00 0.00 O ATOM 991 NE2 GLN A 66 2.766 -13.278 0.716 1.00 0.00 N ATOM 0 H GLN A 66 -0.360 -8.851 -0.944 1.00 0.00 H new ATOM 0 HA GLN A 66 2.303 -9.104 -0.759 1.00 0.00 H new ATOM 0 HB2 GLN A 66 0.091 -10.843 -1.600 1.00 0.00 H new ATOM 0 HB3 GLN A 66 1.629 -11.325 -2.288 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.379 -10.775 0.311 1.00 0.00 H new ATOM 0 HG3 GLN A 66 0.738 -11.339 0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 66 2.953 -12.679 1.520 1.00 0.00 H new ATOM 0 HE22 GLN A 66 3.127 -14.232 0.696 1.00 0.00 H new ATOM 1000 N LYS A 67 1.472 -8.636 -3.879 1.00 0.00 N ATOM 1001 CA LYS A 67 1.990 -8.326 -5.200 1.00 0.00 C ATOM 1002 C LYS A 67 2.232 -6.819 -5.308 1.00 0.00 C ATOM 1003 O LYS A 67 3.335 -6.386 -5.638 1.00 0.00 O ATOM 1004 CB LYS A 67 1.062 -8.879 -6.283 1.00 0.00 C ATOM 1005 CG LYS A 67 1.664 -8.680 -7.676 1.00 0.00 C ATOM 1006 CD LYS A 67 2.319 -9.968 -8.179 1.00 0.00 C ATOM 1007 CE LYS A 67 2.898 -9.776 -9.582 1.00 0.00 C ATOM 1008 NZ LYS A 67 2.752 -11.016 -10.377 1.00 0.00 N ATOM 0 H LYS A 67 0.460 -8.550 -3.787 1.00 0.00 H new ATOM 0 HA LYS A 67 2.951 -8.815 -5.356 1.00 0.00 H new ATOM 0 HB2 LYS A 67 0.885 -9.940 -6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 67 0.094 -8.381 -6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 67 0.885 -8.368 -8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 67 2.403 -7.880 -7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.111 -10.270 -7.493 1.00 0.00 H new ATOM 0 HD3 LYS A 67 1.584 -10.773 -8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 67 2.388 -8.954 -10.083 1.00 0.00 H new ATOM 0 HE3 LYS A 67 3.951 -9.503 -9.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 3.150 -10.869 -11.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 3.259 -11.792 -9.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 1.744 -11.260 -10.458 1.00 0.00 H new ATOM 1022 N ALA A 68 1.183 -6.062 -5.023 1.00 0.00 N ATOM 1023 CA ALA A 68 1.268 -4.613 -5.084 1.00 0.00 C ATOM 1024 C ALA A 68 2.529 -4.149 -4.353 1.00 0.00 C ATOM 1025 O ALA A 68 3.149 -3.161 -4.744 1.00 0.00 O ATOM 1026 CB ALA A 68 -0.005 -4.002 -4.495 1.00 0.00 C ATOM 0 H ALA A 68 0.270 -6.425 -4.749 1.00 0.00 H new ATOM 0 HA ALA A 68 1.344 -4.276 -6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 68 0.058 -2.915 -4.541 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -0.869 -4.339 -5.067 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -0.113 -4.316 -3.457 1.00 0.00 H new ATOM 1032 N LEU A 69 2.871 -4.883 -3.305 1.00 0.00 N ATOM 1033 CA LEU A 69 4.048 -4.560 -2.516 1.00 0.00 C ATOM 1034 C LEU A 69 5.304 -4.938 -3.303 1.00 0.00 C ATOM 1035 O LEU A 69 6.251 -4.156 -3.381 1.00 0.00 O ATOM 1036 CB LEU A 69 3.965 -5.216 -1.137 1.00 0.00 C ATOM 1037 CG LEU A 69 3.488 -4.318 0.006 1.00 0.00 C ATOM 1038 CD1 LEU A 69 3.199 -5.139 1.265 1.00 0.00 C ATOM 1039 CD2 LEU A 69 4.490 -3.193 0.273 1.00 0.00 C ATOM 0 H LEU A 69 2.354 -5.701 -2.983 1.00 0.00 H new ATOM 0 HA LEU A 69 4.099 -3.487 -2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 69 3.294 -6.072 -1.204 1.00 0.00 H new ATOM 0 HB3 LEU A 69 4.951 -5.603 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 69 2.551 -3.850 -0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 69 2.862 -4.476 2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.422 -5.873 1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 69 4.107 -5.653 1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 69 4.127 -2.569 1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 69 5.455 -3.622 0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 69 4.603 -2.586 -0.625 1.00 0.00 H new ATOM 1051 N SER A 70 5.272 -6.136 -3.867 1.00 0.00 N ATOM 1052 CA SER A 70 6.397 -6.627 -4.645 1.00 0.00 C ATOM 1053 C SER A 70 6.697 -5.665 -5.796 1.00 0.00 C ATOM 1054 O SER A 70 7.840 -5.558 -6.238 1.00 0.00 O ATOM 1055 CB SER A 70 6.121 -8.032 -5.186 1.00 0.00 C ATOM 1056 OG SER A 70 7.227 -8.908 -4.984 1.00 0.00 O ATOM 0 H SER A 70 4.485 -6.781 -3.801 1.00 0.00 H new ATOM 0 HA SER A 70 7.267 -6.683 -3.991 1.00 0.00 H new ATOM 0 HB2 SER A 70 5.239 -8.443 -4.695 1.00 0.00 H new ATOM 0 HB3 SER A 70 5.895 -7.973 -6.251 1.00 0.00 H new ATOM 0 HG SER A 70 7.011 -9.795 -5.341 1.00 0.00 H new ATOM 1062 N VAL A 71 5.651 -4.989 -6.248 1.00 0.00 N ATOM 1063 CA VAL A 71 5.788 -4.040 -7.339 1.00 0.00 C ATOM 1064 C VAL A 71 6.050 -2.645 -6.766 1.00 0.00 C ATOM 1065 O VAL A 71 6.937 -1.934 -7.235 1.00 0.00 O ATOM 1066 CB VAL A 71 4.552 -4.094 -8.239 1.00 0.00 C ATOM 1067 CG1 VAL A 71 4.668 -3.093 -9.391 1.00 0.00 C ATOM 1068 CG2 VAL A 71 4.318 -5.511 -8.765 1.00 0.00 C ATOM 0 H VAL A 71 4.705 -5.080 -5.878 1.00 0.00 H new ATOM 0 HA VAL A 71 6.641 -4.300 -7.966 1.00 0.00 H new ATOM 0 HB VAL A 71 3.687 -3.813 -7.638 1.00 0.00 H new ATOM 0 HG11 VAL A 71 3.776 -3.152 -10.015 1.00 0.00 H new ATOM 0 HG12 VAL A 71 4.763 -2.085 -8.989 1.00 0.00 H new ATOM 0 HG13 VAL A 71 5.547 -3.329 -9.991 1.00 0.00 H new ATOM 0 HG21 VAL A 71 3.433 -5.521 -9.402 1.00 0.00 H new ATOM 0 HG22 VAL A 71 5.185 -5.832 -9.343 1.00 0.00 H new ATOM 0 HG23 VAL A 71 4.169 -6.191 -7.926 1.00 0.00 H new ATOM 1078 N VAL A 72 5.262 -2.297 -5.760 1.00 0.00 N ATOM 1079 CA VAL A 72 5.397 -1.000 -5.118 1.00 0.00 C ATOM 1080 C VAL A 72 6.826 -0.842 -4.594 1.00 0.00 C ATOM 1081 O VAL A 72 7.456 0.194 -4.801 1.00 0.00 O ATOM 1082 CB VAL A 72 4.339 -0.845 -4.024 1.00 0.00 C ATOM 1083 CG1 VAL A 72 4.728 0.258 -3.037 1.00 0.00 C ATOM 1084 CG2 VAL A 72 2.959 -0.578 -4.629 1.00 0.00 C ATOM 0 H VAL A 72 4.528 -2.890 -5.373 1.00 0.00 H new ATOM 0 HA VAL A 72 5.223 -0.198 -5.836 1.00 0.00 H new ATOM 0 HB VAL A 72 4.287 -1.784 -3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 72 3.959 0.347 -2.270 1.00 0.00 H new ATOM 0 HG12 VAL A 72 5.680 0.008 -2.569 1.00 0.00 H new ATOM 0 HG13 VAL A 72 4.822 1.205 -3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.226 -0.472 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.991 0.340 -5.217 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.676 -1.411 -5.272 1.00 0.00 H new ATOM 1094 N LEU A 73 7.296 -1.885 -3.926 1.00 0.00 N ATOM 1095 CA LEU A 73 8.639 -1.875 -3.371 1.00 0.00 C ATOM 1096 C LEU A 73 9.623 -1.388 -4.437 1.00 0.00 C ATOM 1097 O LEU A 73 10.230 -0.329 -4.289 1.00 0.00 O ATOM 1098 CB LEU A 73 8.990 -3.247 -2.791 1.00 0.00 C ATOM 1099 CG LEU A 73 8.648 -3.458 -1.315 1.00 0.00 C ATOM 1100 CD1 LEU A 73 8.740 -4.938 -0.937 1.00 0.00 C ATOM 1101 CD2 LEU A 73 9.525 -2.582 -0.418 1.00 0.00 C ATOM 0 H LEU A 73 6.771 -2.743 -3.756 1.00 0.00 H new ATOM 0 HA LEU A 73 8.701 -1.177 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 73 8.475 -4.009 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.059 -3.413 -2.923 1.00 0.00 H new ATOM 0 HG LEU A 73 7.615 -3.149 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 73 8.492 -5.060 0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.040 -5.513 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.754 -5.297 -1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.261 -2.751 0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.573 -2.837 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.366 -1.533 -0.667 1.00 0.00 H new ATOM 1113 N GLU A 74 9.750 -2.185 -5.487 1.00 0.00 N ATOM 1114 CA GLU A 74 10.650 -1.849 -6.578 1.00 0.00 C ATOM 1115 C GLU A 74 10.341 -0.447 -7.108 1.00 0.00 C ATOM 1116 O GLU A 74 11.220 0.411 -7.152 1.00 0.00 O ATOM 1117 CB GLU A 74 10.568 -2.889 -7.697 1.00 0.00 C ATOM 1118 CG GLU A 74 10.780 -4.302 -7.149 1.00 0.00 C ATOM 1119 CD GLU A 74 11.053 -5.294 -8.282 1.00 0.00 C ATOM 1120 OE1 GLU A 74 10.368 -5.171 -9.320 1.00 0.00 O ATOM 1121 OE2 GLU A 74 11.940 -6.152 -8.083 1.00 0.00 O ATOM 0 H GLU A 74 9.245 -3.063 -5.606 1.00 0.00 H new ATOM 0 HA GLU A 74 11.671 -1.855 -6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.596 -2.827 -8.186 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.320 -2.673 -8.455 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.617 -4.303 -6.450 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.898 -4.616 -6.591 1.00 0.00 H new ATOM 1128 N GLN A 75 9.088 -0.260 -7.497 1.00 0.00 N ATOM 1129 CA GLN A 75 8.652 1.023 -8.022 1.00 0.00 C ATOM 1130 C GLN A 75 9.129 2.158 -7.114 1.00 0.00 C ATOM 1131 O GLN A 75 9.854 3.048 -7.556 1.00 0.00 O ATOM 1132 CB GLN A 75 7.132 1.058 -8.191 1.00 0.00 C ATOM 1133 CG GLN A 75 6.687 2.345 -8.888 1.00 0.00 C ATOM 1134 CD GLN A 75 5.357 2.142 -9.618 1.00 0.00 C ATOM 1135 OE1 GLN A 75 4.915 1.031 -9.858 1.00 0.00 O ATOM 1136 NE2 GLN A 75 4.747 3.275 -9.956 1.00 0.00 N ATOM 0 H GLN A 75 8.361 -0.975 -7.459 1.00 0.00 H new ATOM 0 HA GLN A 75 9.097 1.161 -9.007 1.00 0.00 H new ATOM 0 HB2 GLN A 75 6.807 0.195 -8.772 1.00 0.00 H new ATOM 0 HB3 GLN A 75 6.652 0.984 -7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 75 6.584 3.144 -8.153 1.00 0.00 H new ATOM 0 HG3 GLN A 75 7.451 2.661 -9.598 1.00 0.00 H new ATOM 0 HE21 GLN A 75 5.173 4.172 -9.724 1.00 0.00 H new ATOM 0 HE22 GLN A 75 3.853 3.246 -10.447 1.00 0.00 H new