USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 35 LYS NZ :NH3+ 152:sc= -0.196 (180deg=-1.48!) USER MOD Single : B 39 TYR OH : rot 180:sc= 0 USER MOD Single : B 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 43 ASN : amide:sc= 0.0751 X(o=0.075,f=-0.089) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 7.051 -13.464 -0.711 1.00 0.00 N ATOM 570 CA SER B 24 5.867 -12.901 0.000 1.00 0.00 C ATOM 571 C SER B 24 5.561 -11.491 -0.512 1.00 0.00 C ATOM 572 O SER B 24 4.423 -11.069 -0.556 1.00 0.00 O ATOM 573 CB SER B 24 6.275 -12.860 1.473 1.00 0.00 C ATOM 574 OG SER B 24 5.264 -12.205 2.226 1.00 0.00 O ATOM 0 HA SER B 24 4.968 -13.497 -0.159 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.425 -13.872 1.848 1.00 0.00 H new ATOM 0 HB3 SER B 24 7.224 -12.335 1.584 1.00 0.00 H new ATOM 0 HG SER B 24 5.524 -12.180 3.170 1.00 0.00 H new ATOM 580 N ARG B 25 6.570 -10.758 -0.896 1.00 0.00 N ATOM 581 CA ARG B 25 6.338 -9.375 -1.403 1.00 0.00 C ATOM 582 C ARG B 25 5.603 -9.417 -2.745 1.00 0.00 C ATOM 583 O ARG B 25 4.691 -8.652 -2.990 1.00 0.00 O ATOM 584 CB ARG B 25 7.733 -8.777 -1.579 1.00 0.00 C ATOM 585 CG ARG B 25 8.338 -8.477 -0.207 1.00 0.00 C ATOM 586 CD ARG B 25 9.654 -7.718 -0.388 1.00 0.00 C ATOM 587 NE ARG B 25 10.116 -7.417 0.996 1.00 0.00 N ATOM 588 CZ ARG B 25 11.259 -6.815 1.184 1.00 0.00 C ATOM 589 NH1 ARG B 25 12.205 -6.919 0.291 1.00 0.00 N ATOM 590 NH2 ARG B 25 11.456 -6.109 2.264 1.00 0.00 N ATOM 0 H ARG B 25 7.545 -11.057 -0.881 1.00 0.00 H new ATOM 0 HA ARG B 25 5.723 -8.786 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG B 25 8.371 -9.471 -2.125 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.676 -7.863 -2.171 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.643 -7.885 0.388 1.00 0.00 H new ATOM 0 HG3 ARG B 25 8.512 -9.405 0.337 1.00 0.00 H new ATOM 0 HD2 ARG B 25 10.386 -8.319 -0.927 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.507 -6.804 -0.963 1.00 0.00 H new ATOM 0 HE ARG B 25 9.540 -7.681 1.795 1.00 0.00 H new ATOM 0 HH11 ARG B 25 12.051 -7.470 -0.553 1.00 0.00 H new ATOM 0 HH12 ARG B 25 13.098 -6.449 0.437 1.00 0.00 H new ATOM 0 HH21 ARG B 25 10.717 -6.027 2.962 1.00 0.00 H new ATOM 0 HH22 ARG B 25 12.349 -5.639 2.410 1.00 0.00 H new ATOM 604 N ASP B 26 5.994 -10.303 -3.618 1.00 0.00 N ATOM 605 CA ASP B 26 5.320 -10.391 -4.945 1.00 0.00 C ATOM 606 C ASP B 26 3.820 -10.635 -4.764 1.00 0.00 C ATOM 607 O ASP B 26 3.000 -9.815 -5.124 1.00 0.00 O ATOM 608 CB ASP B 26 5.978 -11.578 -5.646 1.00 0.00 C ATOM 609 CG ASP B 26 7.443 -11.247 -5.939 1.00 0.00 C ATOM 610 OD1 ASP B 26 7.839 -10.123 -5.682 1.00 0.00 O ATOM 611 OD2 ASP B 26 8.144 -12.125 -6.415 1.00 0.00 O ATOM 0 H ASP B 26 6.751 -10.970 -3.471 1.00 0.00 H new ATOM 0 HA ASP B 26 5.422 -9.471 -5.521 1.00 0.00 H new ATOM 0 HB2 ASP B 26 5.913 -12.467 -5.018 1.00 0.00 H new ATOM 0 HB3 ASP B 26 5.452 -11.804 -6.574 1.00 0.00 H new ATOM 616 N ARG B 27 3.452 -11.759 -4.210 1.00 0.00 N ATOM 617 CA ARG B 27 2.003 -12.050 -4.010 1.00 0.00 C ATOM 618 C ARG B 27 1.340 -10.921 -3.213 1.00 0.00 C ATOM 619 O ARG B 27 0.271 -10.455 -3.552 1.00 0.00 O ATOM 620 CB ARG B 27 1.966 -13.358 -3.220 1.00 0.00 C ATOM 621 CG ARG B 27 0.513 -13.797 -3.031 1.00 0.00 C ATOM 622 CD ARG B 27 0.449 -14.917 -1.991 1.00 0.00 C ATOM 623 NE ARG B 27 1.318 -15.997 -2.538 1.00 0.00 N ATOM 624 CZ ARG B 27 1.526 -17.081 -1.843 1.00 0.00 C ATOM 625 NH1 ARG B 27 0.513 -17.764 -1.384 1.00 0.00 N ATOM 626 NH2 ARG B 27 2.745 -17.481 -1.604 1.00 0.00 N ATOM 0 H ARG B 27 4.090 -12.487 -3.888 1.00 0.00 H new ATOM 0 HA ARG B 27 1.464 -12.129 -4.954 1.00 0.00 H new ATOM 0 HB2 ARG B 27 2.525 -14.130 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.446 -13.224 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG B 27 -0.094 -12.951 -2.708 1.00 0.00 H new ATOM 0 HG3 ARG B 27 0.100 -14.142 -3.979 1.00 0.00 H new ATOM 0 HD2 ARG B 27 0.807 -14.575 -1.020 1.00 0.00 H new ATOM 0 HD3 ARG B 27 -0.574 -15.266 -1.849 1.00 0.00 H new ATOM 0 HE ARG B 27 1.750 -15.889 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -0.440 -17.450 -1.569 1.00 0.00 H new ATOM 0 HH12 ARG B 27 0.674 -18.612 -0.840 1.00 0.00 H new ATOM 0 HH21 ARG B 27 3.537 -16.946 -1.961 1.00 0.00 H new ATOM 0 HH22 ARG B 27 2.906 -18.329 -1.060 1.00 0.00 H new ATOM 640 N ARG B 28 1.968 -10.480 -2.157 1.00 0.00 N ATOM 641 CA ARG B 28 1.374 -9.381 -1.341 1.00 0.00 C ATOM 642 C ARG B 28 1.475 -8.052 -2.097 1.00 0.00 C ATOM 643 O ARG B 28 0.763 -7.109 -1.812 1.00 0.00 O ATOM 644 CB ARG B 28 2.215 -9.343 -0.062 1.00 0.00 C ATOM 645 CG ARG B 28 1.851 -8.106 0.763 1.00 0.00 C ATOM 646 CD ARG B 28 0.655 -8.424 1.664 1.00 0.00 C ATOM 647 NE ARG B 28 0.142 -7.095 2.097 1.00 0.00 N ATOM 648 CZ ARG B 28 -1.073 -6.983 2.559 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.284 -6.985 3.847 1.00 0.00 N ATOM 650 NH2 ARG B 28 -2.077 -6.867 1.734 1.00 0.00 N ATOM 0 H ARG B 28 2.865 -10.832 -1.824 1.00 0.00 H new ATOM 0 HA ARG B 28 0.318 -9.543 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.043 -10.246 0.524 1.00 0.00 H new ATOM 0 HB3 ARG B 28 3.275 -9.324 -0.314 1.00 0.00 H new ATOM 0 HG2 ARG B 28 2.703 -7.796 1.368 1.00 0.00 H new ATOM 0 HG3 ARG B 28 1.610 -7.273 0.102 1.00 0.00 H new ATOM 0 HD2 ARG B 28 -0.108 -8.986 1.125 1.00 0.00 H new ATOM 0 HD3 ARG B 28 0.954 -9.031 2.519 1.00 0.00 H new ATOM 0 HE ARG B 28 0.741 -6.272 2.032 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.499 -7.074 4.492 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.234 -6.897 4.208 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -1.912 -6.864 0.727 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -3.027 -6.779 2.096 1.00 0.00 H new ATOM 664 N ARG B 29 2.356 -7.971 -3.055 1.00 0.00 N ATOM 665 CA ARG B 29 2.507 -6.704 -3.825 1.00 0.00 C ATOM 666 C ARG B 29 1.310 -6.492 -4.756 1.00 0.00 C ATOM 667 O ARG B 29 0.810 -5.393 -4.894 1.00 0.00 O ATOM 668 CB ARG B 29 3.790 -6.886 -4.636 1.00 0.00 C ATOM 669 CG ARG B 29 3.864 -5.811 -5.723 1.00 0.00 C ATOM 670 CD ARG B 29 5.238 -5.858 -6.394 1.00 0.00 C ATOM 671 NE ARG B 29 5.285 -4.642 -7.252 1.00 0.00 N ATOM 672 CZ ARG B 29 5.767 -3.527 -6.776 1.00 0.00 C ATOM 673 NH1 ARG B 29 6.995 -3.483 -6.335 1.00 0.00 N ATOM 674 NH2 ARG B 29 5.021 -2.457 -6.740 1.00 0.00 N ATOM 0 H ARG B 29 2.978 -8.728 -3.338 1.00 0.00 H new ATOM 0 HA ARG B 29 2.553 -5.832 -3.172 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.659 -6.817 -3.982 1.00 0.00 H new ATOM 0 HB3 ARG B 29 3.809 -7.878 -5.088 1.00 0.00 H new ATOM 0 HG2 ARG B 29 3.080 -5.973 -6.463 1.00 0.00 H new ATOM 0 HG3 ARG B 29 3.693 -4.826 -5.288 1.00 0.00 H new ATOM 0 HD2 ARG B 29 6.039 -5.852 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG B 29 5.358 -6.765 -6.987 1.00 0.00 H new ATOM 0 HE ARG B 29 4.941 -4.681 -8.211 1.00 0.00 H new ATOM 0 HH11 ARG B 29 7.577 -4.320 -6.363 1.00 0.00 H new ATOM 0 HH12 ARG B 29 7.372 -2.612 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG B 29 4.061 -2.493 -7.084 1.00 0.00 H new ATOM 0 HH22 ARG B 29 5.397 -1.585 -6.368 1.00 0.00 H new ATOM 688 N ILE B 30 0.847 -7.528 -5.403 1.00 0.00 N ATOM 689 CA ILE B 30 -0.313 -7.360 -6.325 1.00 0.00 C ATOM 690 C ILE B 30 -1.574 -6.996 -5.540 1.00 0.00 C ATOM 691 O ILE B 30 -2.331 -6.137 -5.939 1.00 0.00 O ATOM 692 CB ILE B 30 -0.495 -8.708 -7.015 1.00 0.00 C ATOM 693 CG1 ILE B 30 0.767 -9.055 -7.809 1.00 0.00 C ATOM 694 CG2 ILE B 30 -1.691 -8.617 -7.967 1.00 0.00 C ATOM 695 CD1 ILE B 30 0.682 -10.505 -8.291 1.00 0.00 C ATOM 0 H ILE B 30 1.218 -8.476 -5.334 1.00 0.00 H new ATOM 0 HA ILE B 30 -0.138 -6.559 -7.043 1.00 0.00 H new ATOM 0 HB ILE B 30 -0.671 -9.484 -6.270 1.00 0.00 H new ATOM 0 HG12 ILE B 30 0.870 -8.383 -8.661 1.00 0.00 H new ATOM 0 HG13 ILE B 30 1.651 -8.919 -7.186 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -1.832 -9.575 -8.467 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -2.588 -8.368 -7.401 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -1.505 -7.843 -8.712 1.00 0.00 H new ATOM 0 HD11 ILE B 30 1.580 -10.754 -8.857 1.00 0.00 H new ATOM 0 HD12 ILE B 30 0.599 -11.170 -7.431 1.00 0.00 H new ATOM 0 HD13 ILE B 30 -0.194 -10.626 -8.929 1.00 0.00 H new ATOM 707 N ALA B 31 -1.814 -7.636 -4.429 1.00 0.00 N ATOM 708 CA ALA B 31 -3.033 -7.301 -3.641 1.00 0.00 C ATOM 709 C ALA B 31 -3.172 -5.783 -3.540 1.00 0.00 C ATOM 710 O ALA B 31 -4.263 -5.246 -3.551 1.00 0.00 O ATOM 711 CB ALA B 31 -2.803 -7.917 -2.261 1.00 0.00 C ATOM 0 H ALA B 31 -1.225 -8.370 -4.036 1.00 0.00 H new ATOM 0 HA ALA B 31 -3.946 -7.682 -4.099 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.662 -7.711 -1.623 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.675 -8.995 -2.360 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -1.907 -7.485 -1.814 1.00 0.00 H new ATOM 717 N ARG B 32 -2.074 -5.084 -3.458 1.00 0.00 N ATOM 718 CA ARG B 32 -2.142 -3.600 -3.378 1.00 0.00 C ATOM 719 C ARG B 32 -2.685 -3.049 -4.697 1.00 0.00 C ATOM 720 O ARG B 32 -3.324 -2.018 -4.738 1.00 0.00 O ATOM 721 CB ARG B 32 -0.699 -3.148 -3.144 1.00 0.00 C ATOM 722 CG ARG B 32 -0.105 -3.920 -1.961 1.00 0.00 C ATOM 723 CD ARG B 32 -1.111 -3.948 -0.806 1.00 0.00 C ATOM 724 NE ARG B 32 -0.290 -4.188 0.414 1.00 0.00 N ATOM 725 CZ ARG B 32 -0.789 -3.952 1.599 1.00 0.00 C ATOM 726 NH1 ARG B 32 -2.013 -3.513 1.720 1.00 0.00 N ATOM 727 NH2 ARG B 32 -0.064 -4.157 2.664 1.00 0.00 N ATOM 0 H ARG B 32 -1.133 -5.477 -3.443 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.800 -3.245 -2.585 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.103 -3.321 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.670 -2.077 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.142 -4.937 -2.265 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.823 -3.450 -1.636 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -1.657 -3.007 -0.735 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -1.851 -4.736 -0.946 1.00 0.00 H new ATOM 0 HE ARG B 32 0.664 -4.537 0.324 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.582 -3.353 0.889 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.400 -3.330 2.646 1.00 0.00 H new ATOM 0 HH21 ARG B 32 0.892 -4.501 2.572 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -0.453 -3.973 3.589 1.00 0.00 H new ATOM 741 N TRP B 33 -2.450 -3.744 -5.776 1.00 0.00 N ATOM 742 CA TRP B 33 -2.968 -3.278 -7.093 1.00 0.00 C ATOM 743 C TRP B 33 -4.473 -3.047 -6.993 1.00 0.00 C ATOM 744 O TRP B 33 -5.066 -2.348 -7.790 1.00 0.00 O ATOM 745 CB TRP B 33 -2.682 -4.427 -8.062 1.00 0.00 C ATOM 746 CG TRP B 33 -3.284 -4.105 -9.391 1.00 0.00 C ATOM 747 CD1 TRP B 33 -2.846 -3.133 -10.211 1.00 0.00 C ATOM 748 CD2 TRP B 33 -4.419 -4.728 -10.061 1.00 0.00 C ATOM 749 NE1 TRP B 33 -3.635 -3.110 -11.346 1.00 0.00 N ATOM 750 CE2 TRP B 33 -4.620 -4.075 -11.301 1.00 0.00 C ATOM 751 CE3 TRP B 33 -5.284 -5.782 -9.720 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -5.642 -4.454 -12.170 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -6.317 -6.166 -10.593 1.00 0.00 C ATOM 754 CH2 TRP B 33 -6.494 -5.502 -11.816 1.00 0.00 C ATOM 0 H TRP B 33 -1.921 -4.616 -5.802 1.00 0.00 H new ATOM 0 HA TRP B 33 -2.506 -2.345 -7.416 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -1.607 -4.576 -8.162 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -3.098 -5.357 -7.676 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -2.012 -2.476 -10.014 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -3.505 -2.460 -12.121 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -5.154 -6.300 -8.781 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -5.774 -3.940 -13.111 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -6.977 -6.976 -10.321 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -7.289 -5.801 -12.483 1.00 0.00 H new ATOM 765 N GLU B 34 -5.094 -3.648 -6.019 1.00 0.00 N ATOM 766 CA GLU B 34 -6.563 -3.494 -5.855 1.00 0.00 C ATOM 767 C GLU B 34 -6.875 -2.722 -4.571 1.00 0.00 C ATOM 768 O GLU B 34 -7.925 -2.126 -4.432 1.00 0.00 O ATOM 769 CB GLU B 34 -7.076 -4.930 -5.783 1.00 0.00 C ATOM 770 CG GLU B 34 -6.700 -5.648 -7.082 1.00 0.00 C ATOM 771 CD GLU B 34 -6.249 -7.075 -6.767 1.00 0.00 C ATOM 772 OE1 GLU B 34 -5.848 -7.314 -5.640 1.00 0.00 O ATOM 773 OE2 GLU B 34 -6.311 -7.906 -7.659 1.00 0.00 O ATOM 0 H GLU B 34 -4.643 -4.244 -5.325 1.00 0.00 H new ATOM 0 HA GLU B 34 -7.030 -2.932 -6.663 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -6.641 -5.445 -4.926 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -8.157 -4.939 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -7.554 -5.667 -7.759 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -5.902 -5.107 -7.590 1.00 0.00 H new ATOM 780 N LYS B 35 -5.964 -2.713 -3.638 1.00 0.00 N ATOM 781 CA LYS B 35 -6.200 -1.963 -2.372 1.00 0.00 C ATOM 782 C LYS B 35 -5.480 -0.615 -2.439 1.00 0.00 C ATOM 783 O LYS B 35 -5.718 0.273 -1.645 1.00 0.00 O ATOM 784 CB LYS B 35 -5.604 -2.840 -1.271 1.00 0.00 C ATOM 785 CG LYS B 35 -6.606 -3.931 -0.888 1.00 0.00 C ATOM 786 CD LYS B 35 -6.033 -4.773 0.253 1.00 0.00 C ATOM 787 CE LYS B 35 -5.839 -3.893 1.490 1.00 0.00 C ATOM 788 NZ LYS B 35 -7.199 -3.369 1.803 1.00 0.00 N ATOM 0 H LYS B 35 -5.066 -3.193 -3.697 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.256 -1.760 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.673 -3.291 -1.615 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.361 -2.232 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -7.551 -3.481 -0.583 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -6.818 -4.564 -1.750 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -6.706 -5.599 0.483 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -5.081 -5.212 -0.047 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -5.435 -4.467 2.324 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.139 -3.082 1.292 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -7.271 -3.176 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -7.363 -2.490 1.272 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -7.914 -4.075 1.533 1.00 0.00 H new ATOM 802 N ARG B 36 -4.603 -0.459 -3.393 1.00 0.00 N ATOM 803 CA ARG B 36 -3.863 0.826 -3.534 1.00 0.00 C ATOM 804 C ARG B 36 -4.593 1.736 -4.522 1.00 0.00 C ATOM 805 O ARG B 36 -4.702 2.928 -4.319 1.00 0.00 O ATOM 806 CB ARG B 36 -2.489 0.435 -4.079 1.00 0.00 C ATOM 807 CG ARG B 36 -1.638 1.691 -4.273 1.00 0.00 C ATOM 808 CD ARG B 36 -0.347 1.322 -5.006 1.00 0.00 C ATOM 809 NE ARG B 36 -0.766 1.071 -6.414 1.00 0.00 N ATOM 810 CZ ARG B 36 0.070 0.532 -7.259 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.568 1.245 -8.230 1.00 0.00 N ATOM 812 NH2 ARG B 36 0.407 -0.723 -7.131 1.00 0.00 N ATOM 0 H ARG B 36 -4.367 -1.171 -4.084 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.785 1.369 -2.592 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.994 -0.249 -3.389 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.599 -0.092 -5.027 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.193 2.435 -4.844 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.405 2.139 -3.307 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.384 2.128 -4.949 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.118 0.438 -4.568 1.00 0.00 H new ATOM 0 HE ARG B 36 -1.707 1.321 -6.718 1.00 0.00 H new ATOM 0 HH11 ARG B 36 0.304 2.225 -8.330 1.00 0.00 H new ATOM 0 HH12 ARG B 36 1.221 0.823 -8.890 1.00 0.00 H new ATOM 0 HH21 ARG B 36 0.017 -1.281 -6.371 1.00 0.00 H new ATOM 0 HH22 ARG B 36 1.060 -1.145 -7.791 1.00 0.00 H new ATOM 826 N ILE B 37 -5.101 1.177 -5.590 1.00 0.00 N ATOM 827 CA ILE B 37 -5.833 2.009 -6.585 1.00 0.00 C ATOM 828 C ILE B 37 -6.755 2.987 -5.854 1.00 0.00 C ATOM 829 O ILE B 37 -6.794 4.162 -6.154 1.00 0.00 O ATOM 830 CB ILE B 37 -6.653 1.013 -7.412 1.00 0.00 C ATOM 831 CG1 ILE B 37 -5.737 0.292 -8.405 1.00 0.00 C ATOM 832 CG2 ILE B 37 -7.744 1.762 -8.179 1.00 0.00 C ATOM 833 CD1 ILE B 37 -6.551 -0.732 -9.199 1.00 0.00 C ATOM 0 H ILE B 37 -5.040 0.184 -5.814 1.00 0.00 H new ATOM 0 HA ILE B 37 -5.164 2.598 -7.212 1.00 0.00 H new ATOM 0 HB ILE B 37 -7.112 0.283 -6.746 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -5.279 1.012 -9.083 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -4.926 -0.206 -7.873 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -8.327 1.053 -8.767 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -8.399 2.274 -7.474 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -7.285 2.494 -8.844 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -5.899 -1.245 -9.906 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -6.988 -1.459 -8.515 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -7.346 -0.222 -9.743 1.00 0.00 H new ATOM 845 N ALA B 38 -7.491 2.505 -4.890 1.00 0.00 N ATOM 846 CA ALA B 38 -8.407 3.401 -4.129 1.00 0.00 C ATOM 847 C ALA B 38 -7.643 4.630 -3.627 1.00 0.00 C ATOM 848 O ALA B 38 -8.093 5.750 -3.763 1.00 0.00 O ATOM 849 CB ALA B 38 -8.897 2.554 -2.954 1.00 0.00 C ATOM 0 H ALA B 38 -7.497 1.528 -4.596 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.233 3.768 -4.739 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.580 3.142 -2.341 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.416 1.673 -3.332 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -8.045 2.242 -2.350 1.00 0.00 H new ATOM 855 N TYR B 39 -6.491 4.426 -3.049 1.00 0.00 N ATOM 856 CA TYR B 39 -5.696 5.582 -2.540 1.00 0.00 C ATOM 857 C TYR B 39 -5.138 6.393 -3.710 1.00 0.00 C ATOM 858 O TYR B 39 -5.405 7.570 -3.849 1.00 0.00 O ATOM 859 CB TYR B 39 -4.557 4.954 -1.735 1.00 0.00 C ATOM 860 CG TYR B 39 -3.818 6.033 -0.981 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.801 6.759 -1.615 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.147 6.307 0.352 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.117 7.760 -0.916 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.462 7.307 1.050 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.447 8.035 0.417 1.00 0.00 C ATOM 866 OH TYR B 39 -1.772 9.021 1.107 1.00 0.00 O ATOM 0 H TYR B 39 -6.065 3.510 -2.907 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.296 6.263 -1.937 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.954 4.216 -1.038 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.873 4.428 -2.402 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.545 6.546 -2.642 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -4.930 5.746 0.841 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.334 8.321 -1.405 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -3.716 7.518 2.078 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.126 9.083 2.019 1.00 0.00 H new ATOM 876 N ALA B 40 -4.360 5.770 -4.551 1.00 0.00 N ATOM 877 CA ALA B 40 -3.776 6.499 -5.712 1.00 0.00 C ATOM 878 C ALA B 40 -4.886 7.061 -6.608 1.00 0.00 C ATOM 879 O ALA B 40 -4.684 8.012 -7.337 1.00 0.00 O ATOM 880 CB ALA B 40 -2.958 5.449 -6.465 1.00 0.00 C ATOM 0 H ALA B 40 -4.103 4.785 -4.484 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.167 7.347 -5.400 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.493 5.907 -7.338 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.184 5.051 -5.809 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.613 4.639 -6.786 1.00 0.00 H new ATOM 886 N LEU B 41 -6.057 6.483 -6.562 1.00 0.00 N ATOM 887 CA LEU B 41 -7.170 6.992 -7.414 1.00 0.00 C ATOM 888 C LEU B 41 -7.994 8.029 -6.644 1.00 0.00 C ATOM 889 O LEU B 41 -8.737 8.797 -7.221 1.00 0.00 O ATOM 890 CB LEU B 41 -8.023 5.763 -7.736 1.00 0.00 C ATOM 891 CG LEU B 41 -9.151 6.164 -8.689 1.00 0.00 C ATOM 892 CD1 LEU B 41 -9.478 4.990 -9.615 1.00 0.00 C ATOM 893 CD2 LEU B 41 -10.396 6.536 -7.879 1.00 0.00 C ATOM 0 H LEU B 41 -6.290 5.683 -5.973 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.805 7.481 -8.317 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -7.406 4.987 -8.190 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.438 5.344 -6.819 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.836 7.021 -9.285 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -10.282 5.275 -10.294 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -8.592 4.724 -10.192 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -9.793 4.133 -9.019 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -11.200 6.822 -8.558 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -10.712 5.680 -7.283 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -10.164 7.372 -7.219 1.00 0.00 H new ATOM 905 N LYS B 42 -7.867 8.055 -5.345 1.00 0.00 N ATOM 906 CA LYS B 42 -8.644 9.043 -4.541 1.00 0.00 C ATOM 907 C LYS B 42 -7.765 10.248 -4.193 1.00 0.00 C ATOM 908 O LYS B 42 -8.229 11.231 -3.650 1.00 0.00 O ATOM 909 CB LYS B 42 -9.049 8.292 -3.274 1.00 0.00 C ATOM 910 CG LYS B 42 -9.866 9.219 -2.372 1.00 0.00 C ATOM 911 CD LYS B 42 -10.143 8.519 -1.040 1.00 0.00 C ATOM 912 CE LYS B 42 -10.875 9.480 -0.100 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.144 8.681 1.129 1.00 0.00 N ATOM 0 H LYS B 42 -7.261 7.437 -4.806 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.510 9.426 -5.081 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.634 7.410 -3.533 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.162 7.942 -2.746 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -9.323 10.149 -2.201 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -10.805 9.483 -2.859 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.745 7.626 -1.205 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.207 8.193 -0.587 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -10.265 10.356 0.123 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.801 9.842 -0.547 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -11.645 9.271 1.824 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.731 7.858 0.886 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -10.244 8.356 1.536 1.00 0.00 H new ATOM 927 N ASN B 43 -6.498 10.180 -4.501 1.00 0.00 N ATOM 928 CA ASN B 43 -5.592 11.321 -4.187 1.00 0.00 C ATOM 929 C ASN B 43 -4.884 11.797 -5.459 1.00 0.00 C ATOM 930 O ASN B 43 -4.049 11.108 -6.010 1.00 0.00 O ATOM 931 CB ASN B 43 -4.582 10.761 -3.187 1.00 0.00 C ATOM 932 CG ASN B 43 -5.280 10.500 -1.850 1.00 0.00 C ATOM 933 OD1 ASN B 43 -5.911 11.379 -1.299 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.194 9.317 -1.303 1.00 0.00 N ATOM 0 H ASN B 43 -6.052 9.384 -4.956 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.130 12.179 -3.783 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.149 9.837 -3.570 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -3.761 11.465 -3.050 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.657 9.132 -0.413 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.664 8.578 -1.766 1.00 0.00 H new