USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=2 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 -37:sc= 0.21 USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.0409 X(o=0.041,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 7.863 -13.072 -0.241 1.00 0.00 N ATOM 570 CA SER B 24 6.438 -12.760 0.071 1.00 0.00 C ATOM 571 C SER B 24 6.153 -11.282 -0.209 1.00 0.00 C ATOM 572 O SER B 24 5.051 -10.907 -0.556 1.00 0.00 O ATOM 573 CB SER B 24 6.283 -13.062 1.562 1.00 0.00 C ATOM 574 OG SER B 24 7.206 -12.277 2.303 1.00 0.00 O ATOM 0 HA SER B 24 5.743 -13.341 -0.535 1.00 0.00 H new ATOM 0 HB2 SER B 24 5.264 -12.845 1.884 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.458 -14.121 1.749 1.00 0.00 H new ATOM 0 HG SER B 24 8.045 -12.199 1.802 1.00 0.00 H new ATOM 580 N ARG B 25 7.142 -10.442 -0.065 1.00 0.00 N ATOM 581 CA ARG B 25 6.931 -8.990 -0.326 1.00 0.00 C ATOM 582 C ARG B 25 6.663 -8.756 -1.815 1.00 0.00 C ATOM 583 O ARG B 25 5.726 -8.079 -2.186 1.00 0.00 O ATOM 584 CB ARG B 25 8.238 -8.319 0.097 1.00 0.00 C ATOM 585 CG ARG B 25 8.081 -6.799 0.016 1.00 0.00 C ATOM 586 CD ARG B 25 9.359 -6.127 0.526 1.00 0.00 C ATOM 587 NE ARG B 25 9.123 -4.668 0.343 1.00 0.00 N ATOM 588 CZ ARG B 25 10.033 -3.808 0.712 1.00 0.00 C ATOM 589 NH1 ARG B 25 10.572 -3.009 -0.168 1.00 0.00 N ATOM 590 NH2 ARG B 25 10.404 -3.747 1.961 1.00 0.00 N ATOM 0 H ARG B 25 8.087 -10.699 0.222 1.00 0.00 H new ATOM 0 HA ARG B 25 6.074 -8.591 0.217 1.00 0.00 H new ATOM 0 HB2 ARG B 25 8.499 -8.615 1.113 1.00 0.00 H new ATOM 0 HB3 ARG B 25 9.053 -8.646 -0.549 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.884 -6.497 -1.013 1.00 0.00 H new ATOM 0 HG3 ARG B 25 7.226 -6.479 0.611 1.00 0.00 H new ATOM 0 HD2 ARG B 25 9.542 -6.369 1.573 1.00 0.00 H new ATOM 0 HD3 ARG B 25 10.232 -6.460 -0.036 1.00 0.00 H new ATOM 0 HE ARG B 25 8.250 -4.341 -0.071 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.282 -3.056 -1.145 1.00 0.00 H new ATOM 0 HH12 ARG B 25 11.283 -2.337 0.121 1.00 0.00 H new ATOM 0 HH21 ARG B 25 9.983 -4.371 2.649 1.00 0.00 H new ATOM 0 HH22 ARG B 25 11.115 -3.075 2.250 1.00 0.00 H new ATOM 604 N ASP B 26 7.479 -9.310 -2.669 1.00 0.00 N ATOM 605 CA ASP B 26 7.272 -9.118 -4.134 1.00 0.00 C ATOM 606 C ASP B 26 5.878 -9.607 -4.543 1.00 0.00 C ATOM 607 O ASP B 26 5.105 -8.881 -5.134 1.00 0.00 O ATOM 608 CB ASP B 26 8.355 -9.965 -4.801 1.00 0.00 C ATOM 609 CG ASP B 26 9.713 -9.280 -4.631 1.00 0.00 C ATOM 610 OD1 ASP B 26 9.725 -8.103 -4.310 1.00 0.00 O ATOM 611 OD2 ASP B 26 10.718 -9.945 -4.824 1.00 0.00 O ATOM 0 H ASP B 26 8.281 -9.888 -2.416 1.00 0.00 H new ATOM 0 HA ASP B 26 7.337 -8.070 -4.426 1.00 0.00 H new ATOM 0 HB2 ASP B 26 8.379 -10.960 -4.357 1.00 0.00 H new ATOM 0 HB3 ASP B 26 8.130 -10.094 -5.860 1.00 0.00 H new ATOM 616 N ARG B 27 5.551 -10.832 -4.230 1.00 0.00 N ATOM 617 CA ARG B 27 4.207 -11.360 -4.603 1.00 0.00 C ATOM 618 C ARG B 27 3.111 -10.472 -4.008 1.00 0.00 C ATOM 619 O ARG B 27 2.250 -9.979 -4.709 1.00 0.00 O ATOM 620 CB ARG B 27 4.150 -12.762 -3.998 1.00 0.00 C ATOM 621 CG ARG B 27 2.783 -13.387 -4.284 1.00 0.00 C ATOM 622 CD ARG B 27 2.733 -13.864 -5.736 1.00 0.00 C ATOM 623 NE ARG B 27 3.582 -15.089 -5.765 1.00 0.00 N ATOM 624 CZ ARG B 27 4.119 -15.485 -6.886 1.00 0.00 C ATOM 625 NH1 ARG B 27 3.408 -15.502 -7.980 1.00 0.00 N ATOM 626 NH2 ARG B 27 5.368 -15.862 -6.915 1.00 0.00 N ATOM 0 H ARG B 27 6.154 -11.488 -3.734 1.00 0.00 H new ATOM 0 HA ARG B 27 4.053 -11.377 -5.682 1.00 0.00 H new ATOM 0 HB2 ARG B 27 4.941 -13.383 -4.418 1.00 0.00 H new ATOM 0 HB3 ARG B 27 4.321 -12.713 -2.923 1.00 0.00 H new ATOM 0 HG2 ARG B 27 2.606 -14.224 -3.609 1.00 0.00 H new ATOM 0 HG3 ARG B 27 1.993 -12.658 -4.102 1.00 0.00 H new ATOM 0 HD2 ARG B 27 1.711 -14.084 -6.045 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.115 -13.102 -6.416 1.00 0.00 H new ATOM 0 HE ARG B 27 3.743 -15.618 -4.908 1.00 0.00 H new ATOM 0 HH11 ARG B 27 2.432 -15.206 -7.959 1.00 0.00 H new ATOM 0 HH12 ARG B 27 3.828 -15.812 -8.856 1.00 0.00 H new ATOM 0 HH21 ARG B 27 5.925 -15.847 -6.061 1.00 0.00 H new ATOM 0 HH22 ARG B 27 5.787 -16.172 -7.792 1.00 0.00 H new ATOM 640 N ARG B 28 3.137 -10.262 -2.720 1.00 0.00 N ATOM 641 CA ARG B 28 2.098 -9.402 -2.085 1.00 0.00 C ATOM 642 C ARG B 28 2.282 -7.948 -2.525 1.00 0.00 C ATOM 643 O ARG B 28 1.395 -7.130 -2.382 1.00 0.00 O ATOM 644 CB ARG B 28 2.330 -9.542 -0.581 1.00 0.00 C ATOM 645 CG ARG B 28 1.583 -8.428 0.156 1.00 0.00 C ATOM 646 CD ARG B 28 1.602 -8.708 1.661 1.00 0.00 C ATOM 647 NE ARG B 28 1.041 -7.477 2.287 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.226 -7.189 2.149 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.023 -8.017 1.529 1.00 0.00 N ATOM 650 NH2 ARG B 28 -0.696 -6.071 2.631 1.00 0.00 N ATOM 0 H ARG B 28 3.832 -10.648 -2.081 1.00 0.00 H new ATOM 0 HA ARG B 28 1.087 -9.696 -2.367 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.982 -10.516 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG B 28 3.396 -9.488 -0.360 1.00 0.00 H new ATOM 0 HG2 ARG B 28 2.049 -7.465 -0.051 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.555 -8.368 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.003 -9.585 1.907 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.615 -8.904 2.014 1.00 0.00 H new ATOM 0 HE ARG B 28 1.648 -6.858 2.824 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.657 -8.891 1.151 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.012 -7.790 1.423 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -0.074 -5.423 3.115 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -1.685 -5.845 2.524 1.00 0.00 H new ATOM 664 N ARG B 29 3.427 -7.619 -3.058 1.00 0.00 N ATOM 665 CA ARG B 29 3.666 -6.217 -3.504 1.00 0.00 C ATOM 666 C ARG B 29 2.891 -5.930 -4.793 1.00 0.00 C ATOM 667 O ARG B 29 2.383 -4.845 -4.991 1.00 0.00 O ATOM 668 CB ARG B 29 5.174 -6.126 -3.754 1.00 0.00 C ATOM 669 CG ARG B 29 5.481 -4.888 -4.602 1.00 0.00 C ATOM 670 CD ARG B 29 6.983 -4.604 -4.569 1.00 0.00 C ATOM 671 NE ARG B 29 7.117 -3.211 -5.080 1.00 0.00 N ATOM 672 CZ ARG B 29 8.263 -2.792 -5.544 1.00 0.00 C ATOM 673 NH1 ARG B 29 9.018 -3.594 -6.244 1.00 0.00 N ATOM 674 NH2 ARG B 29 8.655 -1.570 -5.306 1.00 0.00 N ATOM 0 H ARG B 29 4.207 -8.260 -3.204 1.00 0.00 H new ATOM 0 HA ARG B 29 3.332 -5.490 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG B 29 5.707 -6.070 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG B 29 5.523 -7.024 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG B 29 5.153 -5.048 -5.629 1.00 0.00 H new ATOM 0 HG3 ARG B 29 4.930 -4.028 -4.222 1.00 0.00 H new ATOM 0 HD2 ARG B 29 7.381 -4.695 -3.558 1.00 0.00 H new ATOM 0 HD3 ARG B 29 7.533 -5.309 -5.193 1.00 0.00 H new ATOM 0 HE ARG B 29 6.313 -2.584 -5.067 1.00 0.00 H new ATOM 0 HH11 ARG B 29 8.713 -4.550 -6.429 1.00 0.00 H new ATOM 0 HH12 ARG B 29 9.913 -3.265 -6.606 1.00 0.00 H new ATOM 0 HH21 ARG B 29 8.066 -0.943 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG B 29 9.550 -1.242 -5.668 1.00 0.00 H new ATOM 688 N ILE B 30 2.800 -6.889 -5.675 1.00 0.00 N ATOM 689 CA ILE B 30 2.060 -6.649 -6.946 1.00 0.00 C ATOM 690 C ILE B 30 0.551 -6.640 -6.698 1.00 0.00 C ATOM 691 O ILE B 30 -0.139 -5.735 -7.106 1.00 0.00 O ATOM 692 CB ILE B 30 2.437 -7.799 -7.872 1.00 0.00 C ATOM 693 CG1 ILE B 30 3.958 -7.850 -8.035 1.00 0.00 C ATOM 694 CG2 ILE B 30 1.779 -7.564 -9.232 1.00 0.00 C ATOM 695 CD1 ILE B 30 4.361 -9.198 -8.636 1.00 0.00 C ATOM 0 H ILE B 30 3.203 -7.820 -5.572 1.00 0.00 H new ATOM 0 HA ILE B 30 2.318 -5.682 -7.379 1.00 0.00 H new ATOM 0 HB ILE B 30 2.095 -8.745 -7.452 1.00 0.00 H new ATOM 0 HG12 ILE B 30 4.293 -7.037 -8.680 1.00 0.00 H new ATOM 0 HG13 ILE B 30 4.443 -7.711 -7.069 1.00 0.00 H new ATOM 0 HG21 ILE B 30 2.039 -8.379 -9.908 1.00 0.00 H new ATOM 0 HG22 ILE B 30 0.697 -7.525 -9.111 1.00 0.00 H new ATOM 0 HG23 ILE B 30 2.132 -6.621 -9.649 1.00 0.00 H new ATOM 0 HD11 ILE B 30 5.444 -9.235 -8.752 1.00 0.00 H new ATOM 0 HD12 ILE B 30 4.039 -10.002 -7.974 1.00 0.00 H new ATOM 0 HD13 ILE B 30 3.887 -9.318 -9.610 1.00 0.00 H new ATOM 707 N ALA B 31 0.028 -7.631 -6.032 1.00 0.00 N ATOM 708 CA ALA B 31 -1.440 -7.631 -5.774 1.00 0.00 C ATOM 709 C ALA B 31 -1.846 -6.251 -5.260 1.00 0.00 C ATOM 710 O ALA B 31 -2.936 -5.777 -5.507 1.00 0.00 O ATOM 711 CB ALA B 31 -1.667 -8.702 -4.707 1.00 0.00 C ATOM 0 H ALA B 31 0.543 -8.429 -5.660 1.00 0.00 H new ATOM 0 HA ALA B 31 -2.031 -7.841 -6.666 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -2.729 -8.757 -4.467 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -1.329 -9.668 -5.083 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -1.105 -8.446 -3.809 1.00 0.00 H new ATOM 717 N ARG B 32 -0.956 -5.594 -4.568 1.00 0.00 N ATOM 718 CA ARG B 32 -1.266 -4.231 -4.060 1.00 0.00 C ATOM 719 C ARG B 32 -1.347 -3.273 -5.249 1.00 0.00 C ATOM 720 O ARG B 32 -2.097 -2.319 -5.250 1.00 0.00 O ATOM 721 CB ARG B 32 -0.091 -3.869 -3.151 1.00 0.00 C ATOM 722 CG ARG B 32 -0.369 -4.373 -1.733 1.00 0.00 C ATOM 723 CD ARG B 32 0.949 -4.480 -0.961 1.00 0.00 C ATOM 724 NE ARG B 32 1.667 -3.207 -1.252 1.00 0.00 N ATOM 725 CZ ARG B 32 2.920 -3.073 -0.912 1.00 0.00 C ATOM 726 NH1 ARG B 32 3.361 -3.626 0.184 1.00 0.00 N ATOM 727 NH2 ARG B 32 3.731 -2.384 -1.668 1.00 0.00 N ATOM 0 H ARG B 32 -0.027 -5.944 -4.333 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.213 -4.177 -3.522 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.828 -4.313 -3.533 1.00 0.00 H new ATOM 0 HB3 ARG B 32 0.057 -2.789 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -1.049 -3.692 -1.220 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -0.860 -5.345 -1.771 1.00 0.00 H new ATOM 0 HD2 ARG B 32 0.772 -4.599 0.108 1.00 0.00 H new ATOM 0 HD3 ARG B 32 1.529 -5.344 -1.286 1.00 0.00 H new ATOM 0 HE ARG B 32 1.180 -2.441 -1.717 1.00 0.00 H new ATOM 0 HH11 ARG B 32 2.727 -4.163 0.775 1.00 0.00 H new ATOM 0 HH12 ARG B 32 4.340 -3.521 0.450 1.00 0.00 H new ATOM 0 HH21 ARG B 32 3.385 -1.950 -2.524 1.00 0.00 H new ATOM 0 HH22 ARG B 32 4.710 -2.279 -1.403 1.00 0.00 H new ATOM 741 N TRP B 33 -0.580 -3.542 -6.268 1.00 0.00 N ATOM 742 CA TRP B 33 -0.597 -2.683 -7.485 1.00 0.00 C ATOM 743 C TRP B 33 -2.030 -2.509 -7.980 1.00 0.00 C ATOM 744 O TRP B 33 -2.338 -1.604 -8.730 1.00 0.00 O ATOM 745 CB TRP B 33 0.216 -3.469 -8.519 1.00 0.00 C ATOM 746 CG TRP B 33 0.275 -2.705 -9.798 1.00 0.00 C ATOM 747 CD1 TRP B 33 0.960 -1.563 -9.968 1.00 0.00 C ATOM 748 CD2 TRP B 33 -0.353 -3.003 -11.080 1.00 0.00 C ATOM 749 NE1 TRP B 33 0.797 -1.126 -11.271 1.00 0.00 N ATOM 750 CE2 TRP B 33 -0.006 -1.982 -11.996 1.00 0.00 C ATOM 751 CE3 TRP B 33 -1.181 -4.046 -11.533 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -0.465 -1.994 -13.314 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -1.644 -4.060 -12.859 1.00 0.00 C ATOM 754 CH2 TRP B 33 -1.287 -3.037 -13.747 1.00 0.00 C ATOM 0 H TRP B 33 0.066 -4.330 -6.310 1.00 0.00 H new ATOM 0 HA TRP B 33 -0.192 -1.688 -7.299 1.00 0.00 H new ATOM 0 HB2 TRP B 33 1.224 -3.648 -8.144 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -0.239 -4.445 -8.688 1.00 0.00 H new ATOM 0 HD1 TRP B 33 1.545 -1.065 -9.209 1.00 0.00 H new ATOM 0 HE1 TRP B 33 1.218 -0.277 -11.648 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -1.462 -4.840 -10.858 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -0.187 -1.203 -13.994 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -2.280 -4.865 -13.196 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -1.647 -3.055 -14.765 1.00 0.00 H new ATOM 765 N GLU B 34 -2.901 -3.389 -7.584 1.00 0.00 N ATOM 766 CA GLU B 34 -4.311 -3.305 -8.045 1.00 0.00 C ATOM 767 C GLU B 34 -5.244 -2.994 -6.873 1.00 0.00 C ATOM 768 O GLU B 34 -6.384 -2.615 -7.058 1.00 0.00 O ATOM 769 CB GLU B 34 -4.575 -4.689 -8.631 1.00 0.00 C ATOM 770 CG GLU B 34 -3.548 -4.950 -9.735 1.00 0.00 C ATOM 771 CD GLU B 34 -3.228 -6.444 -9.796 1.00 0.00 C ATOM 772 OE1 GLU B 34 -3.474 -7.123 -8.812 1.00 0.00 O ATOM 773 OE2 GLU B 34 -2.744 -6.885 -10.826 1.00 0.00 O ATOM 0 H GLU B 34 -2.696 -4.167 -6.957 1.00 0.00 H new ATOM 0 HA GLU B 34 -4.485 -2.509 -8.769 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -4.499 -5.450 -7.855 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -5.587 -4.744 -9.033 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -3.938 -4.612 -10.695 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -2.639 -4.381 -9.542 1.00 0.00 H new ATOM 780 N LYS B 35 -4.765 -3.126 -5.670 1.00 0.00 N ATOM 781 CA LYS B 35 -5.615 -2.811 -4.487 1.00 0.00 C ATOM 782 C LYS B 35 -5.042 -1.591 -3.761 1.00 0.00 C ATOM 783 O LYS B 35 -5.610 -1.094 -2.809 1.00 0.00 O ATOM 784 CB LYS B 35 -5.548 -4.053 -3.598 1.00 0.00 C ATOM 785 CG LYS B 35 -6.017 -5.275 -4.390 1.00 0.00 C ATOM 786 CD LYS B 35 -7.535 -5.215 -4.571 1.00 0.00 C ATOM 787 CE LYS B 35 -8.218 -5.377 -3.211 1.00 0.00 C ATOM 788 NZ LYS B 35 -9.678 -5.309 -3.506 1.00 0.00 N ATOM 0 H LYS B 35 -3.819 -3.439 -5.452 1.00 0.00 H new ATOM 0 HA LYS B 35 -6.644 -2.575 -4.760 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.528 -4.205 -3.244 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -6.174 -3.916 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.525 -5.302 -5.362 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.739 -6.190 -3.866 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -7.821 -4.265 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -7.862 -6.002 -5.250 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -7.952 -6.326 -2.746 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -7.917 -4.589 -2.521 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -10.216 -5.412 -2.622 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -9.902 -4.392 -3.942 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -9.936 -6.075 -4.160 1.00 0.00 H new ATOM 802 N ARG B 36 -3.917 -1.105 -4.214 1.00 0.00 N ATOM 803 CA ARG B 36 -3.296 0.083 -3.570 1.00 0.00 C ATOM 804 C ARG B 36 -3.383 1.283 -4.511 1.00 0.00 C ATOM 805 O ARG B 36 -3.660 2.390 -4.094 1.00 0.00 O ATOM 806 CB ARG B 36 -1.841 -0.321 -3.329 1.00 0.00 C ATOM 807 CG ARG B 36 -1.791 -1.507 -2.356 1.00 0.00 C ATOM 808 CD ARG B 36 -2.766 -1.271 -1.199 1.00 0.00 C ATOM 809 NE ARG B 36 -2.616 -2.465 -0.321 1.00 0.00 N ATOM 810 CZ ARG B 36 -3.541 -3.386 -0.309 1.00 0.00 C ATOM 811 NH1 ARG B 36 -4.800 -3.045 -0.266 1.00 0.00 N ATOM 812 NH2 ARG B 36 -3.208 -4.646 -0.341 1.00 0.00 N ATOM 0 H ARG B 36 -3.400 -1.484 -5.008 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.792 0.371 -2.643 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.367 -0.591 -4.273 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.282 0.521 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.048 -2.429 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -0.779 -1.631 -1.971 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -2.527 -0.353 -0.662 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -3.790 -1.172 -1.559 1.00 0.00 H new ATOM 0 HE ARG B 36 -1.791 -2.563 0.271 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -5.061 -2.059 -0.242 1.00 0.00 H new ATOM 0 HH12 ARG B 36 -5.523 -3.764 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG B 36 -2.224 -4.913 -0.375 1.00 0.00 H new ATOM 0 HH22 ARG B 36 -3.931 -5.365 -0.332 1.00 0.00 H new ATOM 826 N ILE B 37 -3.165 1.073 -5.782 1.00 0.00 N ATOM 827 CA ILE B 37 -3.260 2.207 -6.743 1.00 0.00 C ATOM 828 C ILE B 37 -4.519 3.013 -6.431 1.00 0.00 C ATOM 829 O ILE B 37 -4.557 4.218 -6.586 1.00 0.00 O ATOM 830 CB ILE B 37 -3.360 1.556 -8.123 1.00 0.00 C ATOM 831 CG1 ILE B 37 -1.979 1.062 -8.557 1.00 0.00 C ATOM 832 CG2 ILE B 37 -3.877 2.581 -9.135 1.00 0.00 C ATOM 833 CD1 ILE B 37 -2.033 0.614 -10.019 1.00 0.00 C ATOM 0 H ILE B 37 -2.927 0.170 -6.193 1.00 0.00 H new ATOM 0 HA ILE B 37 -2.409 2.886 -6.688 1.00 0.00 H new ATOM 0 HB ILE B 37 -4.049 0.712 -8.077 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -1.242 1.856 -8.436 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -1.662 0.234 -7.923 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -3.948 2.117 -10.119 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -4.862 2.932 -8.827 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -3.189 3.425 -9.181 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -1.049 0.262 -10.328 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -2.757 -0.194 -10.126 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -2.331 1.454 -10.646 1.00 0.00 H new ATOM 845 N ALA B 38 -5.546 2.350 -5.976 1.00 0.00 N ATOM 846 CA ALA B 38 -6.807 3.063 -5.632 1.00 0.00 C ATOM 847 C ALA B 38 -6.498 4.238 -4.699 1.00 0.00 C ATOM 848 O ALA B 38 -7.109 5.284 -4.776 1.00 0.00 O ATOM 849 CB ALA B 38 -7.668 2.018 -4.920 1.00 0.00 C ATOM 0 H ALA B 38 -5.566 1.341 -5.827 1.00 0.00 H new ATOM 0 HA ALA B 38 -7.311 3.473 -6.507 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -8.619 2.465 -4.632 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -7.850 1.178 -5.591 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.149 1.665 -4.029 1.00 0.00 H new ATOM 855 N TYR B 39 -5.545 4.070 -3.820 1.00 0.00 N ATOM 856 CA TYR B 39 -5.185 5.176 -2.885 1.00 0.00 C ATOM 857 C TYR B 39 -4.499 6.306 -3.655 1.00 0.00 C ATOM 858 O TYR B 39 -4.994 7.413 -3.728 1.00 0.00 O ATOM 859 CB TYR B 39 -4.213 4.550 -1.885 1.00 0.00 C ATOM 860 CG TYR B 39 -3.873 5.558 -0.813 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.863 6.503 -1.036 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.566 5.548 0.403 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.547 7.437 -0.042 1.00 0.00 C ATOM 864 CE2 TYR B 39 -4.250 6.481 1.398 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.240 7.426 1.175 1.00 0.00 C ATOM 866 OH TYR B 39 -2.929 8.346 2.155 1.00 0.00 O ATOM 0 H TYR B 39 -5.001 3.215 -3.709 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.058 5.603 -2.392 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.658 3.662 -1.436 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.306 4.228 -2.397 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.328 6.511 -1.974 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.345 4.820 0.574 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.769 8.166 -0.214 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.784 6.472 2.337 1.00 0.00 H new ATOM 0 HH TYR B 39 -3.504 8.200 2.935 1.00 0.00 H new ATOM 876 N ALA B 40 -3.364 6.029 -4.234 1.00 0.00 N ATOM 877 CA ALA B 40 -2.640 7.079 -5.005 1.00 0.00 C ATOM 878 C ALA B 40 -3.527 7.610 -6.135 1.00 0.00 C ATOM 879 O ALA B 40 -3.256 8.641 -6.717 1.00 0.00 O ATOM 880 CB ALA B 40 -1.410 6.372 -5.575 1.00 0.00 C ATOM 0 H ALA B 40 -2.905 5.118 -4.207 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.368 7.934 -4.386 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -0.821 7.080 -6.159 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -0.803 5.982 -4.758 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -1.728 5.549 -6.216 1.00 0.00 H new ATOM 886 N LEU B 41 -4.586 6.914 -6.448 1.00 0.00 N ATOM 887 CA LEU B 41 -5.489 7.379 -7.537 1.00 0.00 C ATOM 888 C LEU B 41 -6.682 8.130 -6.942 1.00 0.00 C ATOM 889 O LEU B 41 -7.055 9.190 -7.403 1.00 0.00 O ATOM 890 CB LEU B 41 -5.953 6.104 -8.241 1.00 0.00 C ATOM 891 CG LEU B 41 -7.042 6.450 -9.259 1.00 0.00 C ATOM 892 CD1 LEU B 41 -6.392 6.954 -10.550 1.00 0.00 C ATOM 893 CD2 LEU B 41 -7.874 5.202 -9.560 1.00 0.00 C ATOM 0 H LEU B 41 -4.864 6.043 -5.996 1.00 0.00 H new ATOM 0 HA LEU B 41 -4.992 8.063 -8.225 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -5.111 5.625 -8.742 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -6.336 5.392 -7.511 1.00 0.00 H new ATOM 0 HG LEU B 41 -7.688 7.227 -8.850 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -7.167 7.201 -11.275 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -5.799 7.843 -10.336 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -5.746 6.177 -10.959 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -8.650 5.448 -10.285 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -7.229 4.424 -9.969 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -8.337 4.843 -8.641 1.00 0.00 H new ATOM 905 N LYS B 42 -7.282 7.588 -5.918 1.00 0.00 N ATOM 906 CA LYS B 42 -8.448 8.271 -5.291 1.00 0.00 C ATOM 907 C LYS B 42 -7.985 9.528 -4.549 1.00 0.00 C ATOM 908 O LYS B 42 -8.766 10.409 -4.252 1.00 0.00 O ATOM 909 CB LYS B 42 -9.024 7.252 -4.307 1.00 0.00 C ATOM 910 CG LYS B 42 -9.704 6.121 -5.080 1.00 0.00 C ATOM 911 CD LYS B 42 -10.256 5.091 -4.093 1.00 0.00 C ATOM 912 CE LYS B 42 -10.787 3.879 -4.862 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.262 2.939 -3.807 1.00 0.00 N ATOM 0 H LYS B 42 -7.015 6.702 -5.489 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.186 8.588 -6.028 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.230 6.850 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -9.742 7.736 -3.645 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.510 6.520 -5.695 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -8.992 5.648 -5.756 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.474 4.781 -3.400 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.053 5.534 -3.497 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.597 4.161 -5.535 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -10.007 3.426 -5.474 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -11.642 2.080 -4.253 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -10.468 2.684 -3.186 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.008 3.396 -3.245 1.00 0.00 H new ATOM 927 N ASN B 43 -6.717 9.615 -4.248 1.00 0.00 N ATOM 928 CA ASN B 43 -6.202 10.814 -3.525 1.00 0.00 C ATOM 929 C ASN B 43 -5.362 11.679 -4.467 1.00 0.00 C ATOM 930 O ASN B 43 -4.342 11.255 -4.972 1.00 0.00 O ATOM 931 CB ASN B 43 -5.336 10.249 -2.397 1.00 0.00 C ATOM 932 CG ASN B 43 -6.230 9.567 -1.361 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.145 10.171 -0.838 1.00 0.00 O ATOM 934 ND2 ASN B 43 -6.002 8.322 -1.039 1.00 0.00 N ATOM 0 H ASN B 43 -6.016 8.908 -4.471 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.004 11.447 -3.146 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.617 9.535 -2.799 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.763 11.049 -1.928 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.592 7.857 -0.349 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.234 7.814 -1.478 1.00 0.00 H new