USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 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 65 HIS : no HD1:sc= -0.257 K(o=-1.3,f=-0.06) USER MOD Set 1.2: A 67 GLN : amide:sc= -0.995 K(o=-1.3,f=-0.06) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.347 X(o=-0.35,f=0.14) USER MOD Single : A 38 MET CE :methyl 170:sc= -1.33 (180deg=-1.66) USER MOD Single : A 40 SER OG : rot 60:sc= 0.119 USER MOD Single : A 42 LYS NZ :NH3+ 155:sc= -0.174 (180deg=-0.769) USER MOD Single : A 43 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.014) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0454 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.924 X(o=-0.92,f=-0.55) USER MOD Single : A 57 GLN : amide:sc= -0.0959 K(o=-0.096,f=-0.65) USER MOD Single : A 66 THR OG1 : rot 1:sc= 0.227! USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -31.544 -1.306 -7.385 1.00 7.30 N ATOM 444 CA PHE A 31 -30.822 -0.061 -7.572 1.00 7.33 C ATOM 445 C PHE A 31 -30.139 -0.043 -8.932 1.00 7.51 C ATOM 446 O PHE A 31 -29.961 1.016 -9.524 1.00 7.81 O ATOM 447 CB PHE A 31 -29.786 0.140 -6.461 1.00 7.36 C ATOM 448 CG PHE A 31 -30.372 0.098 -5.079 1.00 7.57 C ATOM 449 CD1 PHE A 31 -30.990 1.215 -4.544 1.00 7.70 C ATOM 450 CD2 PHE A 31 -30.305 -1.055 -4.316 1.00 7.97 C ATOM 451 CE1 PHE A 31 -31.532 1.185 -3.273 1.00 8.21 C ATOM 452 CE2 PHE A 31 -30.844 -1.094 -3.044 1.00 8.50 C ATOM 453 CZ PHE A 31 -31.454 0.014 -2.520 1.00 8.62 C ATOM 0 HA PHE A 31 -31.540 0.758 -7.527 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -29.020 -0.631 -6.546 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -29.290 1.099 -6.607 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -31.049 2.122 -5.127 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -29.826 -1.935 -4.720 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -32.013 2.062 -2.866 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -30.784 -2.001 -2.461 1.00 8.50 H new ATOM 0 HZ PHE A 31 -31.874 -0.019 -1.526 1.00 8.62 H new ATOM 463 N SER A 32 -29.773 -1.239 -9.413 1.00 7.60 N ATOM 464 CA SER A 32 -28.976 -1.431 -10.640 1.00 8.12 C ATOM 465 C SER A 32 -27.553 -0.906 -10.435 1.00 8.57 C ATOM 466 O SER A 32 -26.577 -1.501 -10.892 1.00 9.15 O ATOM 467 CB SER A 32 -29.640 -0.750 -11.845 1.00 8.65 C ATOM 468 OG SER A 32 -29.054 -1.168 -13.069 1.00 9.33 O ATOM 0 H SER A 32 -30.024 -2.116 -8.956 1.00 7.60 H new ATOM 0 HA SER A 32 -28.926 -2.499 -10.850 1.00 8.12 H new ATOM 0 HB2 SER A 32 -30.705 -0.981 -11.853 1.00 8.65 H new ATOM 0 HB3 SER A 32 -29.549 0.332 -11.748 1.00 8.65 H new ATOM 0 HG SER A 32 -29.500 -0.717 -13.816 1.00 9.33 H new ATOM 474 N ASP A 33 -27.464 0.209 -9.729 1.00 8.53 N ATOM 475 CA ASP A 33 -26.208 0.795 -9.317 1.00 9.12 C ATOM 476 C ASP A 33 -25.594 -0.044 -8.194 1.00 9.48 C ATOM 477 O ASP A 33 -24.393 0.003 -7.951 1.00 10.03 O ATOM 478 CB ASP A 33 -26.488 2.215 -8.836 1.00 9.83 C ATOM 479 CG ASP A 33 -25.356 3.174 -9.133 1.00 10.39 C ATOM 480 OD1 ASP A 33 -24.972 3.300 -10.311 1.00 10.73 O ATOM 481 OD2 ASP A 33 -24.875 3.841 -8.194 1.00 10.68 O ATOM 0 H ASP A 33 -28.280 0.739 -9.423 1.00 8.53 H new ATOM 0 HA ASP A 33 -25.501 0.819 -10.147 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -27.400 2.580 -9.309 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -26.671 2.199 -7.762 1.00 9.83 H new ATOM 486 N PHE A 34 -26.471 -0.792 -7.522 1.00 9.37 N ATOM 487 CA PHE A 34 -26.120 -1.781 -6.501 1.00 9.94 C ATOM 488 C PHE A 34 -25.158 -1.265 -5.423 1.00 9.93 C ATOM 489 O PHE A 34 -25.599 -0.753 -4.399 1.00 10.33 O ATOM 490 CB PHE A 34 -25.580 -3.055 -7.153 1.00 9.89 C ATOM 491 CG PHE A 34 -26.563 -3.736 -8.067 1.00 10.10 C ATOM 492 CD1 PHE A 34 -27.864 -3.975 -7.652 1.00 10.09 C ATOM 493 CD2 PHE A 34 -26.183 -4.139 -9.339 1.00 10.53 C ATOM 494 CE1 PHE A 34 -28.767 -4.600 -8.488 1.00 10.50 C ATOM 495 CE2 PHE A 34 -27.085 -4.764 -10.180 1.00 10.95 C ATOM 496 CZ PHE A 34 -28.379 -4.993 -9.755 1.00 10.92 C ATOM 0 H PHE A 34 -27.477 -0.724 -7.678 1.00 9.37 H new ATOM 0 HA PHE A 34 -27.047 -2.005 -5.974 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -24.682 -2.809 -7.720 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -25.282 -3.753 -6.371 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -28.174 -3.669 -6.664 1.00 10.09 H new ATOM 0 HD2 PHE A 34 -25.172 -3.963 -9.676 1.00 10.53 H new ATOM 0 HE1 PHE A 34 -29.777 -4.782 -8.152 1.00 10.50 H new ATOM 0 HE2 PHE A 34 -26.778 -5.073 -11.168 1.00 10.95 H new ATOM 0 HZ PHE A 34 -29.086 -5.478 -10.411 1.00 10.92 H new ATOM 506 N SER A 35 -23.858 -1.397 -5.655 1.00 9.65 N ATOM 507 CA SER A 35 -22.868 -1.079 -4.637 1.00 9.74 C ATOM 508 C SER A 35 -22.773 0.428 -4.420 1.00 9.44 C ATOM 509 O SER A 35 -22.673 0.894 -3.287 1.00 9.50 O ATOM 510 CB SER A 35 -21.505 -1.654 -5.023 1.00 10.04 C ATOM 511 OG SER A 35 -20.596 -1.578 -3.936 1.00 10.16 O ATOM 0 H SER A 35 -23.466 -1.722 -6.539 1.00 9.65 H new ATOM 0 HA SER A 35 -23.185 -1.535 -3.699 1.00 9.74 H new ATOM 0 HB2 SER A 35 -21.619 -2.692 -5.335 1.00 10.04 H new ATOM 0 HB3 SER A 35 -21.104 -1.107 -5.876 1.00 10.04 H new ATOM 0 HG SER A 35 -19.732 -1.953 -4.206 1.00 10.16 H new ATOM 517 N ASN A 36 -22.797 1.190 -5.506 1.00 9.30 N ATOM 518 CA ASN A 36 -22.820 2.642 -5.398 1.00 9.24 C ATOM 519 C ASN A 36 -24.210 3.081 -4.959 1.00 8.77 C ATOM 520 O ASN A 36 -24.381 4.120 -4.314 1.00 8.94 O ATOM 521 CB ASN A 36 -22.429 3.296 -6.723 1.00 9.46 C ATOM 522 CG ASN A 36 -21.001 2.988 -7.140 1.00 10.11 C ATOM 523 OD1 ASN A 36 -20.741 1.990 -7.813 1.00 10.51 O ATOM 524 ND2 ASN A 36 -20.067 3.839 -6.741 1.00 10.41 N ATOM 0 H ASN A 36 -22.801 0.832 -6.461 1.00 9.30 H new ATOM 0 HA ASN A 36 -22.090 2.962 -4.655 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -23.110 2.958 -7.504 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -22.552 4.376 -6.639 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -19.091 3.679 -6.990 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -20.324 4.654 -6.185 1.00 10.41 H new ATOM 531 N ASN A 37 -25.202 2.276 -5.341 1.00 8.43 N ATOM 532 CA ASN A 37 -26.558 2.368 -4.795 1.00 8.29 C ATOM 533 C ASN A 37 -27.271 3.654 -5.231 1.00 7.88 C ATOM 534 O ASN A 37 -28.421 3.879 -4.860 1.00 7.92 O ATOM 535 CB ASN A 37 -26.489 2.280 -3.260 1.00 8.59 C ATOM 536 CG ASN A 37 -27.819 1.939 -2.608 1.00 9.45 C ATOM 537 OD1 ASN A 37 -28.147 0.772 -2.423 1.00 9.82 O ATOM 538 ND2 ASN A 37 -28.584 2.957 -2.241 1.00 10.00 N ATOM 0 H ASN A 37 -25.089 1.541 -6.039 1.00 8.43 H new ATOM 0 HA ASN A 37 -27.143 1.537 -5.189 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -25.753 1.526 -2.981 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -26.135 3.232 -2.866 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -29.481 2.783 -1.787 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -28.276 3.914 -2.412 1.00 10.00 H new ATOM 545 N MET A 38 -26.583 4.477 -6.031 1.00 7.75 N ATOM 546 CA MET A 38 -27.081 5.787 -6.491 1.00 7.70 C ATOM 547 C MET A 38 -27.737 6.587 -5.360 1.00 7.11 C ATOM 548 O MET A 38 -28.642 7.388 -5.597 1.00 7.09 O ATOM 549 CB MET A 38 -28.050 5.646 -7.683 1.00 8.48 C ATOM 550 CG MET A 38 -29.390 5.007 -7.359 1.00 9.45 C ATOM 551 SD MET A 38 -30.553 5.097 -8.741 1.00 10.41 S ATOM 552 CE MET A 38 -29.648 4.213 -10.011 1.00 10.82 C ATOM 0 H MET A 38 -25.653 4.253 -6.384 1.00 7.75 H new ATOM 0 HA MET A 38 -26.207 6.344 -6.828 1.00 7.70 H new ATOM 0 HB2 MET A 38 -28.230 6.636 -8.102 1.00 8.48 H new ATOM 0 HB3 MET A 38 -27.562 5.055 -8.458 1.00 8.48 H new ATOM 0 HG2 MET A 38 -29.235 3.963 -7.087 1.00 9.45 H new ATOM 0 HG3 MET A 38 -29.824 5.502 -6.490 1.00 9.45 H new ATOM 0 HE1 MET A 38 -30.302 4.030 -10.863 1.00 10.82 H new ATOM 0 HE2 MET A 38 -28.794 4.810 -10.331 1.00 10.82 H new ATOM 0 HE3 MET A 38 -29.297 3.261 -9.612 1.00 10.82 H new ATOM 562 N GLY A 39 -27.230 6.397 -4.141 1.00 6.94 N ATOM 563 CA GLY A 39 -27.790 7.050 -2.963 1.00 6.72 C ATOM 564 C GLY A 39 -27.815 8.558 -3.085 1.00 6.82 C ATOM 565 O GLY A 39 -28.710 9.212 -2.549 1.00 7.22 O ATOM 0 H GLY A 39 -26.431 5.794 -3.946 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -28.804 6.686 -2.799 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -27.206 6.771 -2.086 1.00 6.72 H new ATOM 569 N SER A 40 -26.828 9.090 -3.805 1.00 6.70 N ATOM 570 CA SER A 40 -26.672 10.522 -4.014 1.00 7.03 C ATOM 571 C SER A 40 -26.223 11.227 -2.746 1.00 6.75 C ATOM 572 O SER A 40 -26.812 11.073 -1.678 1.00 7.15 O ATOM 573 CB SER A 40 -27.958 11.161 -4.532 1.00 7.71 C ATOM 574 OG SER A 40 -28.375 10.550 -5.739 1.00 7.71 O ATOM 0 H SER A 40 -26.109 8.530 -4.263 1.00 6.70 H new ATOM 0 HA SER A 40 -25.897 10.642 -4.771 1.00 7.03 H new ATOM 0 HB2 SER A 40 -28.743 11.067 -3.782 1.00 7.71 H new ATOM 0 HB3 SER A 40 -27.799 12.227 -4.695 1.00 7.71 H new ATOM 0 HG SER A 40 -28.538 9.596 -5.583 1.00 7.71 H new ATOM 580 N ARG A 41 -25.175 12.007 -2.876 1.00 6.32 N ATOM 581 CA ARG A 41 -24.661 12.773 -1.760 1.00 6.15 C ATOM 582 C ARG A 41 -25.207 14.194 -1.789 1.00 6.66 C ATOM 583 O ARG A 41 -24.888 15.008 -0.922 1.00 6.86 O ATOM 584 CB ARG A 41 -23.132 12.804 -1.768 1.00 5.64 C ATOM 585 CG ARG A 41 -22.487 12.644 -3.140 1.00 5.83 C ATOM 586 CD ARG A 41 -22.855 13.776 -4.090 1.00 6.30 C ATOM 587 NE ARG A 41 -22.351 13.540 -5.437 1.00 6.60 N ATOM 588 CZ ARG A 41 -22.900 14.032 -6.548 1.00 7.29 C ATOM 589 NH1 ARG A 41 -23.945 14.853 -6.478 1.00 7.72 N ATOM 590 NH2 ARG A 41 -22.390 13.709 -7.733 1.00 7.82 N ATOM 0 H ARG A 41 -24.658 12.129 -3.747 1.00 6.32 H new ATOM 0 HA ARG A 41 -24.991 12.284 -0.844 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -22.801 13.749 -1.337 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -22.765 12.011 -1.117 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -21.404 12.606 -3.027 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -22.796 11.693 -3.575 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -23.939 13.885 -4.122 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -22.451 14.714 -3.710 1.00 6.30 H new ATOM 0 HE ARG A 41 -21.520 12.957 -5.537 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -24.332 15.110 -5.570 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -24.359 15.225 -7.333 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -21.583 13.088 -7.789 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -22.806 14.082 -8.586 1.00 7.82 H new ATOM 604 N LYS A 42 -26.048 14.463 -2.790 1.00 7.18 N ATOM 605 CA LYS A 42 -26.592 15.793 -3.040 1.00 7.95 C ATOM 606 C LYS A 42 -25.467 16.813 -3.183 1.00 7.64 C ATOM 607 O LYS A 42 -24.848 16.929 -4.245 1.00 7.95 O ATOM 608 CB LYS A 42 -27.561 16.215 -1.926 1.00 8.85 C ATOM 609 CG LYS A 42 -28.680 15.216 -1.666 1.00 9.40 C ATOM 610 CD LYS A 42 -29.418 14.849 -2.944 1.00 8.95 C ATOM 611 CE LYS A 42 -30.733 14.147 -2.648 1.00 9.61 C ATOM 612 NZ LYS A 42 -31.643 15.003 -1.843 1.00 9.98 N ATOM 0 H LYS A 42 -26.371 13.757 -3.452 1.00 7.18 H new ATOM 0 HA LYS A 42 -27.150 15.756 -3.975 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -26.997 16.361 -1.005 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -28.001 17.178 -2.187 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -28.265 14.315 -1.214 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -29.384 15.637 -0.948 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -29.609 15.750 -3.526 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -28.789 14.202 -3.555 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -31.221 13.877 -3.585 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -30.537 13.218 -2.112 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -32.628 14.714 -2.008 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -31.416 14.898 -0.834 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -31.523 15.997 -2.123 1.00 9.98 H new ATOM 626 N ASN A 43 -25.183 17.507 -2.095 1.00 7.18 N ATOM 627 CA ASN A 43 -24.118 18.486 -2.041 1.00 6.90 C ATOM 628 C ASN A 43 -23.580 18.554 -0.631 1.00 6.59 C ATOM 629 O ASN A 43 -24.171 19.194 0.239 1.00 7.32 O ATOM 630 CB ASN A 43 -24.617 19.864 -2.476 1.00 7.86 C ATOM 631 CG ASN A 43 -23.491 20.878 -2.603 1.00 7.89 C ATOM 632 OD1 ASN A 43 -23.663 22.062 -2.298 1.00 7.84 O ATOM 633 ND2 ASN A 43 -22.339 20.430 -3.081 1.00 8.26 N ATOM 0 H ASN A 43 -25.692 17.404 -1.217 1.00 7.18 H new ATOM 0 HA ASN A 43 -23.327 18.183 -2.727 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -25.131 19.775 -3.433 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -25.348 20.227 -1.754 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -21.556 21.071 -3.208 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -22.236 19.444 -3.322 1.00 8.26 H new ATOM 640 N PRO A 44 -22.478 17.853 -0.373 1.00 5.79 N ATOM 641 CA PRO A 44 -21.851 17.860 0.940 1.00 5.83 C ATOM 642 C PRO A 44 -21.045 19.132 1.159 1.00 5.83 C ATOM 643 O PRO A 44 -21.368 20.189 0.615 1.00 6.26 O ATOM 644 CB PRO A 44 -20.938 16.638 0.882 1.00 5.35 C ATOM 645 CG PRO A 44 -20.541 16.555 -0.549 1.00 4.82 C ATOM 646 CD PRO A 44 -21.752 16.989 -1.329 1.00 5.18 C ATOM 0 HA PRO A 44 -22.568 17.829 1.760 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -20.070 16.757 1.531 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -21.457 15.736 1.205 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -19.688 17.201 -0.758 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -20.245 15.540 -0.816 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -21.475 17.532 -2.233 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -22.356 16.137 -1.641 1.00 5.18 H new ATOM 654 N ASP A 45 -20.004 19.024 1.954 1.00 5.59 N ATOM 655 CA ASP A 45 -19.128 20.148 2.218 1.00 5.67 C ATOM 656 C ASP A 45 -18.248 20.414 1.015 1.00 5.46 C ATOM 657 O ASP A 45 -17.631 19.495 0.475 1.00 5.44 O ATOM 658 CB ASP A 45 -18.256 19.886 3.450 1.00 6.26 C ATOM 659 CG ASP A 45 -19.044 19.936 4.740 1.00 6.73 C ATOM 660 OD1 ASP A 45 -19.713 18.936 5.074 1.00 6.98 O ATOM 661 OD2 ASP A 45 -18.985 20.972 5.433 1.00 7.06 O ATOM 0 H ASP A 45 -19.740 18.163 2.433 1.00 5.59 H new ATOM 0 HA ASP A 45 -19.748 21.023 2.414 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -17.783 18.909 3.355 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -17.456 20.625 3.488 1.00 6.26 H new ATOM 666 N PRO A 46 -18.181 21.675 0.569 1.00 5.77 N ATOM 667 CA PRO A 46 -17.300 22.071 -0.528 1.00 6.07 C ATOM 668 C PRO A 46 -15.840 22.067 -0.096 1.00 6.28 C ATOM 669 O PRO A 46 -14.937 22.261 -0.912 1.00 6.83 O ATOM 670 CB PRO A 46 -17.759 23.492 -0.866 1.00 6.80 C ATOM 671 CG PRO A 46 -18.366 24.009 0.393 1.00 6.93 C ATOM 672 CD PRO A 46 -18.966 22.813 1.089 1.00 6.33 C ATOM 0 HA PRO A 46 -17.359 21.389 -1.376 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -16.921 24.112 -1.184 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -18.482 23.490 -1.681 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -17.614 24.488 1.020 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -19.128 24.759 0.179 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -18.881 22.896 2.173 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -20.026 22.706 0.859 1.00 6.33 H new ATOM 680 N LEU A 47 -15.632 21.833 1.203 1.00 6.19 N ATOM 681 CA LEU A 47 -14.308 21.819 1.820 1.00 6.74 C ATOM 682 C LEU A 47 -13.696 23.213 1.830 1.00 6.79 C ATOM 683 O LEU A 47 -13.574 23.829 2.884 1.00 7.54 O ATOM 684 CB LEU A 47 -13.379 20.821 1.119 1.00 7.04 C ATOM 685 CG LEU A 47 -13.881 19.376 1.094 1.00 7.00 C ATOM 686 CD1 LEU A 47 -12.906 18.495 0.334 1.00 6.92 C ATOM 687 CD2 LEU A 47 -14.078 18.859 2.511 1.00 7.53 C ATOM 0 H LEU A 47 -16.389 21.646 1.861 1.00 6.19 H new ATOM 0 HA LEU A 47 -14.428 21.494 2.854 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -13.222 21.153 0.093 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -12.408 20.844 1.613 1.00 7.04 H new ATOM 0 HG LEU A 47 -14.843 19.348 0.582 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -13.275 17.469 0.323 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -12.811 18.857 -0.690 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -11.932 18.525 0.822 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -14.435 17.830 2.476 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -13.130 18.896 3.047 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -14.810 19.480 3.026 1.00 7.53 H new ATOM 699 N ALA A 48 -13.292 23.684 0.649 1.00 6.28 N ATOM 700 CA ALA A 48 -12.709 25.020 0.466 1.00 6.64 C ATOM 701 C ALA A 48 -11.311 25.091 1.071 1.00 6.21 C ATOM 702 O ALA A 48 -10.600 26.082 0.925 1.00 6.37 O ATOM 703 CB ALA A 48 -13.614 26.109 1.040 1.00 7.26 C ATOM 0 H ALA A 48 -13.359 23.147 -0.216 1.00 6.28 H new ATOM 0 HA ALA A 48 -12.622 25.199 -0.606 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -13.152 27.084 0.887 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -14.580 26.082 0.536 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -13.757 25.938 2.107 1.00 7.26 H new ATOM 709 N THR A 49 -10.933 24.027 1.758 1.00 5.97 N ATOM 710 CA THR A 49 -9.610 23.895 2.318 1.00 5.78 C ATOM 711 C THR A 49 -8.636 23.350 1.285 1.00 5.51 C ATOM 712 O THR A 49 -7.516 23.845 1.153 1.00 5.78 O ATOM 713 CB THR A 49 -9.640 22.944 3.515 1.00 5.98 C ATOM 714 OG1 THR A 49 -10.509 21.836 3.226 1.00 6.42 O ATOM 715 CG2 THR A 49 -10.103 23.655 4.773 1.00 6.50 C ATOM 0 H THR A 49 -11.542 23.230 1.941 1.00 5.97 H new ATOM 0 HA THR A 49 -9.280 24.884 2.635 1.00 5.78 H new ATOM 0 HB THR A 49 -8.628 22.580 3.691 1.00 5.98 H new ATOM 0 HG1 THR A 49 -10.527 21.226 3.993 1.00 6.42 H new ATOM 0 HG21 THR A 49 -10.113 22.952 5.606 1.00 6.50 H new ATOM 0 HG22 THR A 49 -9.422 24.475 4.999 1.00 6.50 H new ATOM 0 HG23 THR A 49 -11.107 24.050 4.619 1.00 6.50 H new ATOM 723 N GLU A 50 -9.084 22.311 0.573 1.00 5.40 N ATOM 724 CA GLU A 50 -8.264 21.623 -0.425 1.00 5.68 C ATOM 725 C GLU A 50 -7.001 21.062 0.224 1.00 5.52 C ATOM 726 O GLU A 50 -5.983 20.861 -0.438 1.00 5.73 O ATOM 727 CB GLU A 50 -7.920 22.562 -1.591 1.00 6.30 C ATOM 728 CG GLU A 50 -9.137 22.991 -2.397 1.00 7.02 C ATOM 729 CD GLU A 50 -8.791 23.917 -3.550 1.00 8.02 C ATOM 730 OE1 GLU A 50 -8.729 25.145 -3.337 1.00 8.40 O ATOM 731 OE2 GLU A 50 -8.602 23.422 -4.681 1.00 8.59 O ATOM 0 H GLU A 50 -10.023 21.925 0.673 1.00 5.40 H new ATOM 0 HA GLU A 50 -8.837 20.789 -0.831 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -7.421 23.449 -1.199 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -7.212 22.064 -2.253 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -9.637 22.105 -2.788 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -9.845 23.492 -1.736 1.00 7.02 H new ATOM 738 N GLU A 51 -7.112 20.797 1.533 1.00 5.43 N ATOM 739 CA GLU A 51 -6.012 20.298 2.370 1.00 5.45 C ATOM 740 C GLU A 51 -4.934 21.352 2.593 1.00 5.48 C ATOM 741 O GLU A 51 -4.600 21.660 3.734 1.00 5.85 O ATOM 742 CB GLU A 51 -5.368 19.032 1.795 1.00 5.47 C ATOM 743 CG GLU A 51 -6.235 17.792 1.896 1.00 6.03 C ATOM 744 CD GLU A 51 -5.414 16.526 1.795 1.00 6.79 C ATOM 745 OE1 GLU A 51 -5.080 16.112 0.667 1.00 6.93 O ATOM 746 OE2 GLU A 51 -5.075 15.954 2.852 1.00 7.46 O ATOM 0 H GLU A 51 -7.983 20.925 2.048 1.00 5.43 H new ATOM 0 HA GLU A 51 -6.467 20.052 3.329 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -5.124 19.206 0.747 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -4.428 18.848 2.315 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -6.775 17.801 2.843 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -6.983 17.805 1.103 1.00 6.03 H new ATOM 753 N VAL A 52 -4.408 21.881 1.488 1.00 5.42 N ATOM 754 CA VAL A 52 -3.287 22.823 1.488 1.00 5.86 C ATOM 755 C VAL A 52 -2.213 22.444 2.532 1.00 6.11 C ATOM 756 O VAL A 52 -1.937 23.187 3.477 1.00 6.55 O ATOM 757 CB VAL A 52 -3.771 24.300 1.637 1.00 6.43 C ATOM 758 CG1 VAL A 52 -4.434 24.572 2.981 1.00 6.99 C ATOM 759 CG2 VAL A 52 -2.634 25.274 1.398 1.00 6.80 C ATOM 0 H VAL A 52 -4.754 21.664 0.553 1.00 5.42 H new ATOM 0 HA VAL A 52 -2.806 22.751 0.513 1.00 5.86 H new ATOM 0 HB VAL A 52 -4.531 24.452 0.871 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -4.750 25.614 3.027 1.00 6.99 H new ATOM 0 HG12 VAL A 52 -5.303 23.924 3.096 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -3.724 24.372 3.784 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -3.000 26.295 1.508 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -1.841 25.093 2.123 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -2.242 25.136 0.390 1.00 6.80 H new ATOM 769 N PRO A 53 -1.584 21.258 2.366 1.00 6.09 N ATOM 770 CA PRO A 53 -0.586 20.760 3.315 1.00 6.51 C ATOM 771 C PRO A 53 0.657 21.641 3.331 1.00 6.99 C ATOM 772 O PRO A 53 0.976 22.258 4.338 1.00 7.85 O ATOM 773 CB PRO A 53 -0.264 19.349 2.804 1.00 6.60 C ATOM 774 CG PRO A 53 -0.666 19.344 1.371 1.00 6.37 C ATOM 775 CD PRO A 53 -1.796 20.327 1.243 1.00 6.00 C ATOM 0 HA PRO A 53 -0.950 20.761 4.342 1.00 6.51 H new ATOM 0 HB2 PRO A 53 0.797 19.124 2.915 1.00 6.60 H new ATOM 0 HB3 PRO A 53 -0.811 18.593 3.368 1.00 6.60 H new ATOM 0 HG2 PRO A 53 0.170 19.628 0.732 1.00 6.37 H new ATOM 0 HG3 PRO A 53 -0.981 18.348 1.060 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -1.769 20.845 0.284 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -2.765 19.833 1.311 1.00 6.00 H new ATOM 783 N ASN A 54 1.333 21.713 2.198 1.00 6.65 N ATOM 784 CA ASN A 54 2.472 22.603 2.040 1.00 7.32 C ATOM 785 C ASN A 54 2.192 23.572 0.906 1.00 7.87 C ATOM 786 O ASN A 54 3.005 23.745 -0.002 1.00 8.62 O ATOM 787 CB ASN A 54 3.756 21.811 1.775 1.00 7.53 C ATOM 788 CG ASN A 54 4.282 21.126 3.028 1.00 7.80 C ATOM 789 OD1 ASN A 54 5.040 21.709 3.803 1.00 7.76 O ATOM 790 ND2 ASN A 54 3.881 19.882 3.233 1.00 8.37 N ATOM 0 H ASN A 54 1.112 21.162 1.368 1.00 6.65 H new ATOM 0 HA ASN A 54 2.620 23.162 2.964 1.00 7.32 H new ATOM 0 HB2 ASN A 54 3.566 21.062 1.007 1.00 7.53 H new ATOM 0 HB3 ASN A 54 4.520 22.482 1.383 1.00 7.53 H new ATOM 0 HD21 ASN A 54 4.201 19.372 4.057 1.00 8.37 H new ATOM 0 HD22 ASN A 54 3.252 19.433 2.567 1.00 8.37 H new ATOM 797 N GLN A 55 1.012 24.182 0.970 1.00 7.71 N ATOM 798 CA GLN A 55 0.601 25.192 0.001 1.00 8.46 C ATOM 799 C GLN A 55 0.435 24.586 -1.390 1.00 8.71 C ATOM 800 O GLN A 55 -0.037 23.456 -1.526 1.00 9.31 O ATOM 801 CB GLN A 55 1.602 26.351 -0.014 1.00 9.37 C ATOM 802 CG GLN A 55 1.442 27.334 1.140 1.00 9.49 C ATOM 803 CD GLN A 55 1.405 26.670 2.504 1.00 9.90 C ATOM 804 OE1 GLN A 55 2.443 26.430 3.116 1.00 10.49 O ATOM 805 NE2 GLN A 55 0.209 26.404 3.007 1.00 9.79 N ATOM 0 H GLN A 55 0.317 23.991 1.692 1.00 7.71 H new ATOM 0 HA GLN A 55 -0.371 25.583 0.303 1.00 8.46 H new ATOM 0 HB2 GLN A 55 2.613 25.943 0.009 1.00 9.37 H new ATOM 0 HB3 GLN A 55 1.499 26.893 -0.954 1.00 9.37 H new ATOM 0 HG2 GLN A 55 2.266 28.048 1.115 1.00 9.49 H new ATOM 0 HG3 GLN A 55 0.523 27.903 0.997 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -0.630 26.618 2.468 1.00 9.79 H new ATOM 0 HE22 GLN A 55 0.127 25.985 3.933 1.00 9.79 H new ATOM 814 N GLU A 56 0.827 25.330 -2.415 1.00 8.44 N ATOM 815 CA GLU A 56 0.536 24.948 -3.790 1.00 8.86 C ATOM 816 C GLU A 56 1.575 23.982 -4.347 1.00 8.25 C ATOM 817 O GLU A 56 2.634 24.403 -4.808 1.00 8.21 O ATOM 818 CB GLU A 56 0.453 26.183 -4.684 1.00 9.28 C ATOM 819 CG GLU A 56 -0.627 27.164 -4.261 1.00 10.30 C ATOM 820 CD GLU A 56 -0.757 28.331 -5.218 1.00 10.82 C ATOM 821 OE1 GLU A 56 -0.066 29.348 -5.013 1.00 11.15 O ATOM 822 OE2 GLU A 56 -1.548 28.236 -6.182 1.00 11.07 O ATOM 0 H GLU A 56 1.348 26.202 -2.320 1.00 8.44 H new ATOM 0 HA GLU A 56 -0.428 24.439 -3.782 1.00 8.86 H new ATOM 0 HB2 GLU A 56 1.417 26.691 -4.679 1.00 9.28 H new ATOM 0 HB3 GLU A 56 0.265 25.867 -5.710 1.00 9.28 H new ATOM 0 HG2 GLU A 56 -1.582 26.643 -4.197 1.00 10.30 H new ATOM 0 HG3 GLU A 56 -0.401 27.540 -3.263 1.00 10.30 H new ATOM 829 N GLN A 57 1.252 22.688 -4.269 1.00 8.02 N ATOM 830 CA GLN A 57 2.053 21.616 -4.858 1.00 7.71 C ATOM 831 C GLN A 57 3.550 21.795 -4.616 1.00 6.84 C ATOM 832 O GLN A 57 4.312 22.055 -5.546 1.00 6.77 O ATOM 833 CB GLN A 57 1.785 21.499 -6.358 1.00 8.64 C ATOM 834 CG GLN A 57 0.331 21.229 -6.704 1.00 9.62 C ATOM 835 CD GLN A 57 -0.190 19.940 -6.104 1.00 10.46 C ATOM 836 OE1 GLN A 57 0.556 18.985 -5.905 1.00 10.72 O ATOM 837 NE2 GLN A 57 -1.480 19.909 -5.812 1.00 11.09 N ATOM 0 H GLN A 57 0.417 22.353 -3.789 1.00 8.02 H new ATOM 0 HA GLN A 57 1.747 20.697 -4.359 1.00 7.71 H new ATOM 0 HB2 GLN A 57 2.099 22.421 -6.846 1.00 8.64 H new ATOM 0 HB3 GLN A 57 2.400 20.697 -6.766 1.00 8.64 H new ATOM 0 HG2 GLN A 57 -0.281 22.060 -6.353 1.00 9.62 H new ATOM 0 HG3 GLN A 57 0.222 21.189 -7.788 1.00 9.62 H new ATOM 0 HE21 GLN A 57 -2.064 20.725 -5.994 1.00 11.09 H new ATOM 0 HE22 GLN A 57 -1.891 19.069 -5.405 1.00 11.09 H new ATOM 846 N ILE A 58 3.969 21.667 -3.369 1.00 6.43 N ATOM 847 CA ILE A 58 5.384 21.719 -3.043 1.00 5.79 C ATOM 848 C ILE A 58 5.867 20.337 -2.614 1.00 5.74 C ATOM 849 O ILE A 58 5.781 19.972 -1.441 1.00 5.48 O ATOM 850 CB ILE A 58 5.686 22.753 -1.931 1.00 5.36 C ATOM 851 CG1 ILE A 58 5.197 24.149 -2.341 1.00 5.76 C ATOM 852 CG2 ILE A 58 7.175 22.782 -1.615 1.00 5.36 C ATOM 853 CD1 ILE A 58 5.876 24.706 -3.575 1.00 6.29 C ATOM 0 H ILE A 58 3.353 21.527 -2.568 1.00 6.43 H new ATOM 0 HA ILE A 58 5.918 22.035 -3.939 1.00 5.79 H new ATOM 0 HB ILE A 58 5.149 22.452 -1.032 1.00 5.36 H new ATOM 0 HG12 ILE A 58 4.122 24.108 -2.518 1.00 5.76 H new ATOM 0 HG13 ILE A 58 5.357 24.836 -1.510 1.00 5.76 H new ATOM 0 HG21 ILE A 58 7.366 23.515 -0.831 1.00 5.36 H new ATOM 0 HG22 ILE A 58 7.494 21.796 -1.276 1.00 5.36 H new ATOM 0 HG23 ILE A 58 7.732 23.055 -2.511 1.00 5.36 H new ATOM 0 HD11 ILE A 58 5.474 25.694 -3.797 1.00 6.29 H new ATOM 0 HD12 ILE A 58 6.949 24.782 -3.397 1.00 6.29 H new ATOM 0 HD13 ILE A 58 5.695 24.043 -4.421 1.00 6.29 H new ATOM 865 N PRO A 59 6.353 19.531 -3.577 1.00 6.40 N ATOM 866 CA PRO A 59 6.812 18.166 -3.316 1.00 6.85 C ATOM 867 C PRO A 59 8.161 18.156 -2.620 1.00 6.63 C ATOM 868 O PRO A 59 8.584 17.145 -2.071 1.00 7.28 O ATOM 869 CB PRO A 59 6.922 17.532 -4.713 1.00 7.95 C ATOM 870 CG PRO A 59 6.377 18.544 -5.671 1.00 8.02 C ATOM 871 CD PRO A 59 6.492 19.879 -4.995 1.00 7.12 C ATOM 0 HA PRO A 59 6.133 17.626 -2.656 1.00 6.85 H new ATOM 0 HB2 PRO A 59 7.958 17.289 -4.950 1.00 7.95 H new ATOM 0 HB3 PRO A 59 6.356 16.602 -4.765 1.00 7.95 H new ATOM 0 HG2 PRO A 59 6.937 18.534 -6.606 1.00 8.02 H new ATOM 0 HG3 PRO A 59 5.339 18.323 -5.919 1.00 8.02 H new ATOM 0 HD2 PRO A 59 7.449 20.358 -5.203 1.00 7.12 H new ATOM 0 HD3 PRO A 59 5.713 20.568 -5.322 1.00 7.12 H new ATOM 879 N GLU A 60 8.827 19.301 -2.650 1.00 5.93 N ATOM 880 CA GLU A 60 10.110 19.457 -1.984 1.00 5.88 C ATOM 881 C GLU A 60 9.886 19.694 -0.494 1.00 5.80 C ATOM 882 O GLU A 60 10.801 19.538 0.315 1.00 5.92 O ATOM 883 CB GLU A 60 10.877 20.649 -2.568 1.00 5.78 C ATOM 884 CG GLU A 60 10.611 20.914 -4.047 1.00 5.71 C ATOM 885 CD GLU A 60 11.010 19.763 -4.947 1.00 6.20 C ATOM 886 OE1 GLU A 60 12.221 19.580 -5.176 1.00 6.44 O ATOM 887 OE2 GLU A 60 10.117 19.016 -5.396 1.00 6.61 O ATOM 0 H GLU A 60 8.498 20.138 -3.131 1.00 5.93 H new ATOM 0 HA GLU A 60 10.692 18.548 -2.136 1.00 5.88 H new ATOM 0 HB2 GLU A 60 10.619 21.543 -2.000 1.00 5.78 H new ATOM 0 HB3 GLU A 60 11.945 20.480 -2.429 1.00 5.78 H new ATOM 0 HG2 GLU A 60 9.550 21.123 -4.186 1.00 5.71 H new ATOM 0 HG3 GLU A 60 11.154 21.808 -4.351 1.00 5.71 H new ATOM 894 N GLU A 61 8.646 20.089 -0.164 1.00 5.98 N ATOM 895 CA GLU A 61 8.238 20.497 1.185 1.00 6.40 C ATOM 896 C GLU A 61 8.894 21.815 1.600 1.00 6.67 C ATOM 897 O GLU A 61 8.225 22.716 2.099 1.00 7.45 O ATOM 898 CB GLU A 61 8.499 19.399 2.221 1.00 6.95 C ATOM 899 CG GLU A 61 7.558 18.212 2.070 1.00 7.52 C ATOM 900 CD GLU A 61 7.644 17.230 3.222 1.00 8.17 C ATOM 901 OE1 GLU A 61 7.060 17.502 4.292 1.00 8.72 O ATOM 902 OE2 GLU A 61 8.321 16.187 3.074 1.00 8.32 O ATOM 0 H GLU A 61 7.886 20.134 -0.843 1.00 5.98 H new ATOM 0 HA GLU A 61 7.161 20.660 1.150 1.00 6.40 H new ATOM 0 HB2 GLU A 61 9.529 19.055 2.128 1.00 6.95 H new ATOM 0 HB3 GLU A 61 8.392 19.817 3.222 1.00 6.95 H new ATOM 0 HG2 GLU A 61 6.534 18.577 1.988 1.00 7.52 H new ATOM 0 HG3 GLU A 61 7.787 17.692 1.140 1.00 7.52 H new ATOM 909 N GLY A 62 10.196 21.926 1.387 1.00 6.22 N ATOM 910 CA GLY A 62 10.894 23.169 1.660 1.00 6.69 C ATOM 911 C GLY A 62 12.222 22.932 2.343 1.00 6.92 C ATOM 912 O GLY A 62 13.097 23.792 2.343 1.00 7.40 O ATOM 0 H GLY A 62 10.786 21.175 1.028 1.00 6.22 H new ATOM 0 HA2 GLY A 62 11.057 23.706 0.726 1.00 6.69 H new ATOM 0 HA3 GLY A 62 10.271 23.805 2.289 1.00 6.69 H new ATOM 916 N PHE A 63 12.364 21.746 2.911 1.00 6.81 N ATOM 917 CA PHE A 63 13.560 21.372 3.639 1.00 7.27 C ATOM 918 C PHE A 63 14.119 20.062 3.091 1.00 6.90 C ATOM 919 O PHE A 63 13.769 18.977 3.547 1.00 7.34 O ATOM 920 CB PHE A 63 13.252 21.264 5.142 1.00 8.02 C ATOM 921 CG PHE A 63 11.936 20.590 5.450 1.00 7.85 C ATOM 922 CD1 PHE A 63 10.750 21.301 5.415 1.00 7.70 C ATOM 923 CD2 PHE A 63 11.893 19.241 5.774 1.00 8.09 C ATOM 924 CE1 PHE A 63 9.546 20.685 5.695 1.00 7.74 C ATOM 925 CE2 PHE A 63 10.692 18.620 6.057 1.00 8.21 C ATOM 926 CZ PHE A 63 9.512 19.360 6.025 1.00 8.00 C ATOM 0 H PHE A 63 11.652 21.017 2.879 1.00 6.81 H new ATOM 0 HA PHE A 63 14.318 22.143 3.506 1.00 7.27 H new ATOM 0 HB2 PHE A 63 14.055 20.711 5.629 1.00 8.02 H new ATOM 0 HB3 PHE A 63 13.247 22.264 5.575 1.00 8.02 H new ATOM 0 HD1 PHE A 63 10.766 22.352 5.165 1.00 7.70 H new ATOM 0 HD2 PHE A 63 12.809 18.670 5.805 1.00 8.09 H new ATOM 0 HE1 PHE A 63 8.628 21.253 5.653 1.00 7.74 H new ATOM 0 HE2 PHE A 63 10.668 17.568 6.301 1.00 8.21 H new ATOM 0 HZ PHE A 63 8.571 18.886 6.261 1.00 8.00 H new ATOM 936 N ILE A 64 14.953 20.175 2.069 1.00 6.31 N ATOM 937 CA ILE A 64 15.565 19.011 1.455 1.00 6.14 C ATOM 938 C ILE A 64 16.433 18.286 2.476 1.00 6.65 C ATOM 939 O ILE A 64 16.272 17.088 2.694 1.00 6.98 O ATOM 940 CB ILE A 64 16.393 19.415 0.216 1.00 5.61 C ATOM 941 CG1 ILE A 64 15.488 20.118 -0.806 1.00 5.10 C ATOM 942 CG2 ILE A 64 17.053 18.189 -0.399 1.00 5.86 C ATOM 943 CD1 ILE A 64 16.232 20.663 -2.006 1.00 5.02 C ATOM 0 H ILE A 64 15.221 21.064 1.648 1.00 6.31 H new ATOM 0 HA ILE A 64 14.778 18.335 1.121 1.00 6.14 H new ATOM 0 HB ILE A 64 17.179 20.107 0.519 1.00 5.61 H new ATOM 0 HG12 ILE A 64 14.729 19.415 -1.149 1.00 5.10 H new ATOM 0 HG13 ILE A 64 14.965 20.937 -0.312 1.00 5.10 H new ATOM 0 HG21 ILE A 64 17.634 18.488 -1.272 1.00 5.86 H new ATOM 0 HG22 ILE A 64 17.712 17.725 0.334 1.00 5.86 H new ATOM 0 HG23 ILE A 64 16.286 17.476 -0.700 1.00 5.86 H new ATOM 0 HD11 ILE A 64 15.527 21.145 -2.683 1.00 5.02 H new ATOM 0 HD12 ILE A 64 16.973 21.391 -1.675 1.00 5.02 H new ATOM 0 HD13 ILE A 64 16.733 19.846 -2.525 1.00 5.02 H new ATOM 955 N HIS A 65 17.333 19.035 3.115 1.00 6.99 N ATOM 956 CA HIS A 65 18.105 18.522 4.250 1.00 7.71 C ATOM 957 C HIS A 65 19.038 19.583 4.793 1.00 7.41 C ATOM 958 O HIS A 65 18.921 19.985 5.945 1.00 7.99 O ATOM 959 CB HIS A 65 18.922 17.283 3.882 1.00 8.57 C ATOM 960 CG HIS A 65 18.594 16.095 4.729 1.00 9.17 C ATOM 961 ND1 HIS A 65 18.610 14.799 4.259 1.00 9.64 N ATOM 962 CD2 HIS A 65 18.241 16.016 6.031 1.00 9.60 C ATOM 963 CE1 HIS A 65 18.283 13.978 5.239 1.00 10.31 C ATOM 964 NE2 HIS A 65 18.053 14.691 6.323 1.00 10.28 N ATOM 0 H HIS A 65 17.546 20.001 2.866 1.00 6.99 H new ATOM 0 HA HIS A 65 17.379 18.242 5.014 1.00 7.71 H new ATOM 0 HB2 HIS A 65 18.746 17.036 2.835 1.00 8.57 H new ATOM 0 HB3 HIS A 65 19.983 17.511 3.981 1.00 8.57 H new ATOM 0 HD2 HIS A 65 18.128 16.844 6.715 1.00 9.60 H new ATOM 0 HE1 HIS A 65 18.215 12.903 5.165 1.00 10.31 H new ATOM 0 HE2 HIS A 65 17.779 14.317 7.232 1.00 10.28 H new ATOM 973 N THR A 66 19.939 20.035 3.934 1.00 6.67 N ATOM 974 CA THR A 66 21.029 20.927 4.311 1.00 6.47 C ATOM 975 C THR A 66 21.836 20.339 5.470 1.00 6.60 C ATOM 976 O THR A 66 22.732 19.529 5.238 1.00 6.62 O ATOM 977 CB THR A 66 20.577 22.385 4.621 1.00 6.64 C ATOM 978 OG1 THR A 66 19.528 22.430 5.597 1.00 7.18 O ATOM 979 CG2 THR A 66 20.111 23.078 3.356 1.00 6.82 C ATOM 0 H THR A 66 19.935 19.791 2.944 1.00 6.67 H new ATOM 0 HA THR A 66 21.671 21.003 3.433 1.00 6.47 H new ATOM 0 HB THR A 66 21.445 22.903 5.030 1.00 6.64 H new ATOM 0 HG1 THR A 66 19.314 21.519 5.889 1.00 7.18 H new ATOM 0 HG21 THR A 66 19.799 24.095 3.592 1.00 6.82 H new ATOM 0 HG22 THR A 66 20.928 23.107 2.635 1.00 6.82 H new ATOM 0 HG23 THR A 66 19.270 22.531 2.930 1.00 6.82 H new ATOM 987 N GLN A 67 21.485 20.716 6.702 1.00 6.89 N ATOM 988 CA GLN A 67 22.194 20.265 7.912 1.00 7.37 C ATOM 989 C GLN A 67 23.709 20.318 7.728 1.00 7.24 C ATOM 990 O GLN A 67 24.442 19.490 8.269 1.00 7.66 O ATOM 991 CB GLN A 67 21.767 18.841 8.291 1.00 8.01 C ATOM 992 CG GLN A 67 20.337 18.746 8.780 1.00 8.35 C ATOM 993 CD GLN A 67 19.927 17.326 9.119 1.00 9.02 C ATOM 994 OE1 GLN A 67 18.757 16.972 9.010 1.00 9.58 O ATOM 995 NE2 GLN A 67 20.886 16.501 9.526 1.00 9.24 N ATOM 0 H GLN A 67 20.703 21.342 6.894 1.00 6.89 H new ATOM 0 HA GLN A 67 21.924 20.947 8.719 1.00 7.37 H new ATOM 0 HB2 GLN A 67 21.890 18.191 7.424 1.00 8.01 H new ATOM 0 HB3 GLN A 67 22.433 18.466 9.068 1.00 8.01 H new ATOM 0 HG2 GLN A 67 20.217 19.375 9.662 1.00 8.35 H new ATOM 0 HG3 GLN A 67 19.669 19.140 8.014 1.00 8.35 H new ATOM 0 HE21 GLN A 67 21.847 16.835 9.603 1.00 9.24 H new ATOM 0 HE22 GLN A 67 20.661 15.534 9.761 1.00 9.24 H new