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 -31:sc= 0.369 USER MOD Single : B 35 LYS NZ :NH3+ -131:sc= -0.121 (180deg=-0.84) 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= 0.0461 X(o=0.046,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 7.086 -13.708 -1.087 1.00 0.00 N ATOM 570 CA SER B 24 5.711 -13.471 -0.561 1.00 0.00 C ATOM 571 C SER B 24 5.275 -12.033 -0.855 1.00 0.00 C ATOM 572 O SER B 24 4.101 -11.741 -0.973 1.00 0.00 O ATOM 573 CB SER B 24 5.817 -13.700 0.946 1.00 0.00 C ATOM 574 OG SER B 24 6.871 -12.907 1.473 1.00 0.00 O ATOM 0 HA SER B 24 4.974 -14.129 -1.022 1.00 0.00 H new ATOM 0 HB2 SER B 24 4.876 -13.441 1.431 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.003 -14.754 1.152 1.00 0.00 H new ATOM 0 HG SER B 24 7.567 -12.795 0.793 1.00 0.00 H new ATOM 580 N ARG B 25 6.212 -11.133 -0.973 1.00 0.00 N ATOM 581 CA ARG B 25 5.850 -9.714 -1.256 1.00 0.00 C ATOM 582 C ARG B 25 5.120 -9.614 -2.598 1.00 0.00 C ATOM 583 O ARG B 25 4.151 -8.896 -2.732 1.00 0.00 O ATOM 584 CB ARG B 25 7.184 -8.968 -1.314 1.00 0.00 C ATOM 585 CG ARG B 25 6.920 -7.463 -1.396 1.00 0.00 C ATOM 586 CD ARG B 25 8.253 -6.713 -1.417 1.00 0.00 C ATOM 587 NE ARG B 25 8.773 -6.819 -0.025 1.00 0.00 N ATOM 588 CZ ARG B 25 10.012 -6.502 0.234 1.00 0.00 C ATOM 589 NH1 ARG B 25 10.709 -5.828 -0.639 1.00 0.00 N ATOM 590 NH2 ARG B 25 10.554 -6.861 1.365 1.00 0.00 N ATOM 0 H ARG B 25 7.211 -11.318 -0.886 1.00 0.00 H new ATOM 0 HA ARG B 25 5.184 -9.298 -0.500 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.780 -9.196 -0.430 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.759 -9.295 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG B 25 6.346 -7.232 -2.293 1.00 0.00 H new ATOM 0 HG3 ARG B 25 6.322 -7.141 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG B 25 8.945 -7.157 -2.132 1.00 0.00 H new ATOM 0 HD3 ARG B 25 8.116 -5.672 -1.710 1.00 0.00 H new ATOM 0 HE ARG B 25 8.161 -7.139 0.725 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.285 -5.549 -1.524 1.00 0.00 H new ATOM 0 HH12 ARG B 25 11.678 -5.580 -0.437 1.00 0.00 H new ATOM 0 HH21 ARG B 25 10.009 -7.389 2.047 1.00 0.00 H new ATOM 0 HH22 ARG B 25 11.522 -6.613 1.568 1.00 0.00 H new ATOM 604 N ASP B 26 5.577 -10.325 -3.592 1.00 0.00 N ATOM 605 CA ASP B 26 4.904 -10.264 -4.922 1.00 0.00 C ATOM 606 C ASP B 26 3.420 -10.614 -4.783 1.00 0.00 C ATOM 607 O ASP B 26 2.554 -9.853 -5.165 1.00 0.00 O ATOM 608 CB ASP B 26 5.625 -11.305 -5.780 1.00 0.00 C ATOM 609 CG ASP B 26 6.988 -10.758 -6.208 1.00 0.00 C ATOM 610 OD1 ASP B 26 7.084 -9.561 -6.418 1.00 0.00 O ATOM 611 OD2 ASP B 26 7.913 -11.547 -6.320 1.00 0.00 O ATOM 0 H ASP B 26 6.386 -10.945 -3.542 1.00 0.00 H new ATOM 0 HA ASP B 26 4.953 -9.269 -5.363 1.00 0.00 H new ATOM 0 HB2 ASP B 26 5.753 -12.230 -5.218 1.00 0.00 H new ATOM 0 HB3 ASP B 26 5.026 -11.546 -6.658 1.00 0.00 H new ATOM 616 N ARG B 27 3.119 -11.760 -4.238 1.00 0.00 N ATOM 617 CA ARG B 27 1.689 -12.153 -4.076 1.00 0.00 C ATOM 618 C ARG B 27 0.907 -11.023 -3.400 1.00 0.00 C ATOM 619 O ARG B 27 -0.046 -10.503 -3.947 1.00 0.00 O ATOM 620 CB ARG B 27 1.719 -13.394 -3.185 1.00 0.00 C ATOM 621 CG ARG B 27 0.302 -13.947 -3.030 1.00 0.00 C ATOM 622 CD ARG B 27 0.361 -15.307 -2.332 1.00 0.00 C ATOM 623 NE ARG B 27 -1.037 -15.821 -2.381 1.00 0.00 N ATOM 624 CZ ARG B 27 -1.389 -16.826 -1.626 1.00 0.00 C ATOM 625 NH1 ARG B 27 -2.121 -16.621 -0.566 1.00 0.00 N ATOM 626 NH2 ARG B 27 -1.008 -18.037 -1.933 1.00 0.00 N ATOM 0 H ARG B 27 3.799 -12.441 -3.898 1.00 0.00 H new ATOM 0 HA ARG B 27 1.202 -12.350 -5.031 1.00 0.00 H new ATOM 0 HB2 ARG B 27 2.370 -14.152 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.131 -13.143 -2.208 1.00 0.00 H new ATOM 0 HG2 ARG B 27 -0.309 -13.255 -2.451 1.00 0.00 H new ATOM 0 HG3 ARG B 27 -0.170 -14.048 -4.007 1.00 0.00 H new ATOM 0 HD2 ARG B 27 1.049 -15.983 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG B 27 0.711 -15.209 -1.304 1.00 0.00 H new ATOM 0 HE ARG B 27 -1.718 -15.388 -3.004 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -2.419 -15.675 -0.327 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -2.396 -17.407 0.024 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -0.436 -18.197 -2.762 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -1.283 -18.823 -1.344 1.00 0.00 H new ATOM 640 N ARG B 28 1.303 -10.636 -2.219 1.00 0.00 N ATOM 641 CA ARG B 28 0.579 -9.538 -1.517 1.00 0.00 C ATOM 642 C ARG B 28 0.766 -8.220 -2.272 1.00 0.00 C ATOM 643 O ARG B 28 -0.106 -7.373 -2.286 1.00 0.00 O ATOM 644 CB ARG B 28 1.218 -9.455 -0.130 1.00 0.00 C ATOM 645 CG ARG B 28 0.630 -8.262 0.628 1.00 0.00 C ATOM 646 CD ARG B 28 1.314 -8.134 1.991 1.00 0.00 C ATOM 647 NE ARG B 28 1.639 -6.685 2.121 1.00 0.00 N ATOM 648 CZ ARG B 28 2.869 -6.312 2.342 1.00 0.00 C ATOM 649 NH1 ARG B 28 3.855 -6.939 1.762 1.00 0.00 N ATOM 650 NH2 ARG B 28 3.113 -5.311 3.142 1.00 0.00 N ATOM 0 H ARG B 28 2.094 -11.031 -1.710 1.00 0.00 H new ATOM 0 HA ARG B 28 -0.493 -9.725 -1.457 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.036 -10.377 0.422 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.299 -9.346 -0.221 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.770 -7.347 0.052 1.00 0.00 H new ATOM 0 HG3 ARG B 28 -0.444 -8.395 0.759 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.657 -8.466 2.795 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.214 -8.747 2.041 1.00 0.00 H new ATOM 0 HE ARG B 28 0.901 -5.986 2.037 1.00 0.00 H new ATOM 0 HH11 ARG B 28 3.664 -7.721 1.136 1.00 0.00 H new ATOM 0 HH12 ARG B 28 4.817 -6.647 1.935 1.00 0.00 H new ATOM 0 HH21 ARG B 28 2.342 -4.820 3.595 1.00 0.00 H new ATOM 0 HH22 ARG B 28 4.075 -5.019 3.315 1.00 0.00 H new ATOM 664 N ARG B 29 1.896 -8.039 -2.900 1.00 0.00 N ATOM 665 CA ARG B 29 2.130 -6.775 -3.653 1.00 0.00 C ATOM 666 C ARG B 29 0.968 -6.518 -4.613 1.00 0.00 C ATOM 667 O ARG B 29 0.666 -5.391 -4.948 1.00 0.00 O ATOM 668 CB ARG B 29 3.430 -7.003 -4.427 1.00 0.00 C ATOM 669 CG ARG B 29 3.655 -5.843 -5.399 1.00 0.00 C ATOM 670 CD ARG B 29 4.877 -6.138 -6.271 1.00 0.00 C ATOM 671 NE ARG B 29 4.350 -6.952 -7.402 1.00 0.00 N ATOM 672 CZ ARG B 29 5.005 -7.004 -8.530 1.00 0.00 C ATOM 673 NH1 ARG B 29 6.251 -6.619 -8.579 1.00 0.00 N ATOM 674 NH2 ARG B 29 4.414 -7.441 -9.607 1.00 0.00 N ATOM 0 H ARG B 29 2.664 -8.709 -2.924 1.00 0.00 H new ATOM 0 HA ARG B 29 2.200 -5.908 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.269 -7.080 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG B 29 3.380 -7.945 -4.973 1.00 0.00 H new ATOM 0 HG2 ARG B 29 2.774 -5.703 -6.025 1.00 0.00 H new ATOM 0 HG3 ARG B 29 3.805 -4.915 -4.847 1.00 0.00 H new ATOM 0 HD2 ARG B 29 5.340 -5.218 -6.628 1.00 0.00 H new ATOM 0 HD3 ARG B 29 5.639 -6.682 -5.713 1.00 0.00 H new ATOM 0 HE ARG B 29 3.477 -7.469 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG B 29 6.713 -6.278 -7.736 1.00 0.00 H new ATOM 0 HH12 ARG B 29 6.763 -6.660 -9.460 1.00 0.00 H new ATOM 0 HH21 ARG B 29 3.440 -7.742 -9.568 1.00 0.00 H new ATOM 0 HH22 ARG B 29 4.925 -7.482 -10.489 1.00 0.00 H new ATOM 688 N ILE B 30 0.308 -7.556 -5.054 1.00 0.00 N ATOM 689 CA ILE B 30 -0.836 -7.357 -5.985 1.00 0.00 C ATOM 690 C ILE B 30 -2.071 -6.900 -5.207 1.00 0.00 C ATOM 691 O ILE B 30 -2.768 -6.001 -5.618 1.00 0.00 O ATOM 692 CB ILE B 30 -1.087 -8.715 -6.630 1.00 0.00 C ATOM 693 CG1 ILE B 30 0.155 -9.151 -7.410 1.00 0.00 C ATOM 694 CG2 ILE B 30 -2.276 -8.596 -7.585 1.00 0.00 C ATOM 695 CD1 ILE B 30 0.016 -10.619 -7.814 1.00 0.00 C ATOM 0 H ILE B 30 0.511 -8.526 -4.811 1.00 0.00 H new ATOM 0 HA ILE B 30 -0.622 -6.593 -6.733 1.00 0.00 H new ATOM 0 HB ILE B 30 -1.303 -9.456 -5.860 1.00 0.00 H new ATOM 0 HG12 ILE B 30 0.277 -8.529 -8.297 1.00 0.00 H new ATOM 0 HG13 ILE B 30 1.047 -9.014 -6.799 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -2.465 -9.562 -8.053 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -3.160 -8.283 -7.029 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -2.052 -7.858 -8.355 1.00 0.00 H new ATOM 0 HD11 ILE B 30 0.901 -10.929 -8.370 1.00 0.00 H new ATOM 0 HD12 ILE B 30 -0.085 -11.234 -6.920 1.00 0.00 H new ATOM 0 HD13 ILE B 30 -0.867 -10.742 -8.441 1.00 0.00 H new ATOM 707 N ALA B 31 -2.347 -7.502 -4.085 1.00 0.00 N ATOM 708 CA ALA B 31 -3.538 -7.070 -3.300 1.00 0.00 C ATOM 709 C ALA B 31 -3.530 -5.546 -3.188 1.00 0.00 C ATOM 710 O ALA B 31 -4.563 -4.910 -3.119 1.00 0.00 O ATOM 711 CB ALA B 31 -3.374 -7.719 -1.926 1.00 0.00 C ATOM 0 H ALA B 31 -1.807 -8.266 -3.680 1.00 0.00 H new ATOM 0 HA ALA B 31 -4.481 -7.363 -3.761 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -4.217 -7.445 -1.291 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -3.341 -8.803 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.447 -7.373 -1.468 1.00 0.00 H new ATOM 717 N ARG B 32 -2.366 -4.955 -3.190 1.00 0.00 N ATOM 718 CA ARG B 32 -2.284 -3.472 -3.108 1.00 0.00 C ATOM 719 C ARG B 32 -2.871 -2.875 -4.389 1.00 0.00 C ATOM 720 O ARG B 32 -3.403 -1.782 -4.395 1.00 0.00 O ATOM 721 CB ARG B 32 -0.790 -3.165 -2.983 1.00 0.00 C ATOM 722 CG ARG B 32 -0.217 -3.929 -1.786 1.00 0.00 C ATOM 723 CD ARG B 32 1.259 -3.567 -1.601 1.00 0.00 C ATOM 724 NE ARG B 32 1.658 -4.235 -0.330 1.00 0.00 N ATOM 725 CZ ARG B 32 2.824 -4.812 -0.234 1.00 0.00 C ATOM 726 NH1 ARG B 32 3.840 -4.152 0.251 1.00 0.00 N ATOM 727 NH2 ARG B 32 2.974 -6.048 -0.622 1.00 0.00 N ATOM 0 H ARG B 32 -1.469 -5.437 -3.245 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.840 -3.052 -2.270 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.270 -3.453 -3.896 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.636 -2.094 -2.853 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -0.777 -3.684 -0.884 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -0.321 -5.002 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG B 32 1.861 -3.919 -2.439 1.00 0.00 H new ATOM 0 HD3 ARG B 32 1.397 -2.487 -1.541 1.00 0.00 H new ATOM 0 HE ARG B 32 1.019 -4.241 0.465 1.00 0.00 H new ATOM 0 HH11 ARG B 32 3.722 -3.185 0.555 1.00 0.00 H new ATOM 0 HH12 ARG B 32 4.752 -4.603 0.326 1.00 0.00 H new ATOM 0 HH21 ARG B 32 2.180 -6.564 -1.001 1.00 0.00 H new ATOM 0 HH22 ARG B 32 3.886 -6.499 -0.547 1.00 0.00 H new ATOM 741 N TRP B 33 -2.796 -3.606 -5.469 1.00 0.00 N ATOM 742 CA TRP B 33 -3.369 -3.116 -6.755 1.00 0.00 C ATOM 743 C TRP B 33 -4.826 -2.724 -6.535 1.00 0.00 C ATOM 744 O TRP B 33 -5.406 -1.967 -7.287 1.00 0.00 O ATOM 745 CB TRP B 33 -3.287 -4.316 -7.704 1.00 0.00 C ATOM 746 CG TRP B 33 -4.008 -4.000 -8.973 1.00 0.00 C ATOM 747 CD1 TRP B 33 -3.601 -3.093 -9.880 1.00 0.00 C ATOM 748 CD2 TRP B 33 -5.248 -4.568 -9.492 1.00 0.00 C ATOM 749 NE1 TRP B 33 -4.507 -3.060 -10.925 1.00 0.00 N ATOM 750 CE2 TRP B 33 -5.541 -3.953 -10.731 1.00 0.00 C ATOM 751 CE3 TRP B 33 -6.137 -5.546 -9.012 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -6.675 -4.294 -11.469 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -7.280 -5.892 -9.752 1.00 0.00 C ATOM 754 CH2 TRP B 33 -7.548 -5.267 -10.977 1.00 0.00 C ATOM 0 H TRP B 33 -2.360 -4.527 -5.515 1.00 0.00 H new ATOM 0 HA TRP B 33 -2.843 -2.247 -7.149 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -2.245 -4.555 -7.916 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -3.726 -5.196 -7.233 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -2.710 -2.488 -9.804 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -4.421 -2.451 -11.739 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -5.940 -6.034 -8.069 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -6.876 -3.810 -12.413 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -7.956 -6.644 -9.374 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -8.429 -5.537 -11.540 1.00 0.00 H new ATOM 765 N GLU B 34 -5.419 -3.251 -5.503 1.00 0.00 N ATOM 766 CA GLU B 34 -6.841 -2.941 -5.209 1.00 0.00 C ATOM 767 C GLU B 34 -6.937 -2.086 -3.944 1.00 0.00 C ATOM 768 O GLU B 34 -7.951 -1.476 -3.670 1.00 0.00 O ATOM 769 CB GLU B 34 -7.482 -4.311 -5.008 1.00 0.00 C ATOM 770 CG GLU B 34 -7.311 -5.124 -6.292 1.00 0.00 C ATOM 771 CD GLU B 34 -7.040 -6.587 -5.936 1.00 0.00 C ATOM 772 OE1 GLU B 34 -6.559 -6.831 -4.843 1.00 0.00 O ATOM 773 OE2 GLU B 34 -7.319 -7.439 -6.764 1.00 0.00 O ATOM 0 H GLU B 34 -4.973 -3.890 -4.844 1.00 0.00 H new ATOM 0 HA GLU B 34 -7.334 -2.373 -5.998 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -7.016 -4.827 -4.169 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -8.540 -4.202 -4.767 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -8.209 -5.048 -6.906 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -6.487 -4.723 -6.882 1.00 0.00 H new ATOM 780 N LYS B 35 -5.882 -2.027 -3.180 1.00 0.00 N ATOM 781 CA LYS B 35 -5.901 -1.200 -1.941 1.00 0.00 C ATOM 782 C LYS B 35 -5.240 0.152 -2.219 1.00 0.00 C ATOM 783 O LYS B 35 -5.460 1.120 -1.518 1.00 0.00 O ATOM 784 CB LYS B 35 -5.092 -1.996 -0.916 1.00 0.00 C ATOM 785 CG LYS B 35 -5.734 -3.369 -0.712 1.00 0.00 C ATOM 786 CD LYS B 35 -4.878 -4.196 0.249 1.00 0.00 C ATOM 787 CE LYS B 35 -5.758 -5.224 0.963 1.00 0.00 C ATOM 788 NZ LYS B 35 -6.560 -4.430 1.938 1.00 0.00 N ATOM 0 H LYS B 35 -5.006 -2.517 -3.361 1.00 0.00 H new ATOM 0 HA LYS B 35 -6.912 -1.001 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.064 -2.111 -1.259 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.054 -1.457 0.030 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -6.742 -3.255 -0.312 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.827 -3.884 -1.668 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -4.082 -4.701 -0.299 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -4.398 -3.543 0.978 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -6.401 -5.751 0.258 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.154 -5.978 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -6.511 -4.879 2.875 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -6.178 -3.464 1.996 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -7.551 -4.392 1.624 1.00 0.00 H new ATOM 802 N ARG B 36 -4.435 0.225 -3.245 1.00 0.00 N ATOM 803 CA ARG B 36 -3.761 1.512 -3.580 1.00 0.00 C ATOM 804 C ARG B 36 -4.659 2.348 -4.494 1.00 0.00 C ATOM 805 O ARG B 36 -4.787 3.544 -4.329 1.00 0.00 O ATOM 806 CB ARG B 36 -2.479 1.110 -4.311 1.00 0.00 C ATOM 807 CG ARG B 36 -1.530 0.416 -3.332 1.00 0.00 C ATOM 808 CD ARG B 36 -0.336 -0.157 -4.098 1.00 0.00 C ATOM 809 NE ARG B 36 0.225 0.999 -4.853 1.00 0.00 N ATOM 810 CZ ARG B 36 1.183 0.809 -5.718 1.00 0.00 C ATOM 811 NH1 ARG B 36 1.432 -0.392 -6.163 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.895 1.820 -6.137 1.00 0.00 N ATOM 0 H ARG B 36 -4.215 -0.553 -3.867 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.552 2.114 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -2.714 0.443 -5.140 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.999 1.991 -4.737 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -1.186 1.124 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -2.054 -0.381 -2.805 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.403 -0.581 -3.418 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -0.645 -0.956 -4.772 1.00 0.00 H new ATOM 0 HE ARG B 36 -0.140 1.938 -4.694 1.00 0.00 H new ATOM 0 HH11 ARG B 36 0.878 -1.183 -5.835 1.00 0.00 H new ATOM 0 HH12 ARG B 36 2.181 -0.540 -6.839 1.00 0.00 H new ATOM 0 HH21 ARG B 36 1.702 2.759 -5.788 1.00 0.00 H new ATOM 0 HH22 ARG B 36 2.644 1.671 -6.813 1.00 0.00 H new ATOM 826 N ILE B 37 -5.285 1.725 -5.453 1.00 0.00 N ATOM 827 CA ILE B 37 -6.179 2.482 -6.374 1.00 0.00 C ATOM 828 C ILE B 37 -7.045 3.457 -5.574 1.00 0.00 C ATOM 829 O ILE B 37 -7.088 4.637 -5.853 1.00 0.00 O ATOM 830 CB ILE B 37 -7.045 1.418 -7.047 1.00 0.00 C ATOM 831 CG1 ILE B 37 -6.203 0.645 -8.065 1.00 0.00 C ATOM 832 CG2 ILE B 37 -8.219 2.091 -7.760 1.00 0.00 C ATOM 833 CD1 ILE B 37 -7.094 -0.353 -8.808 1.00 0.00 C ATOM 0 H ILE B 37 -5.217 0.724 -5.639 1.00 0.00 H new ATOM 0 HA ILE B 37 -5.624 3.072 -7.103 1.00 0.00 H new ATOM 0 HB ILE B 37 -7.426 0.729 -6.293 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -5.743 1.335 -8.772 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -5.393 0.120 -7.559 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -8.837 1.332 -8.240 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -8.818 2.641 -7.034 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -7.840 2.780 -8.514 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -6.496 -0.905 -9.534 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -7.533 -1.050 -8.094 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -7.889 0.184 -9.326 1.00 0.00 H new ATOM 845 N ALA B 38 -7.733 2.972 -4.576 1.00 0.00 N ATOM 846 CA ALA B 38 -8.595 3.872 -3.757 1.00 0.00 C ATOM 847 C ALA B 38 -7.809 5.119 -3.338 1.00 0.00 C ATOM 848 O ALA B 38 -8.241 6.236 -3.548 1.00 0.00 O ATOM 849 CB ALA B 38 -8.981 3.043 -2.533 1.00 0.00 C ATOM 0 H ALA B 38 -7.736 1.992 -4.292 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.471 4.219 -4.306 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.618 3.637 -1.878 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.520 2.151 -2.853 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -8.080 2.749 -1.994 1.00 0.00 H new ATOM 855 N TYR B 39 -6.659 4.937 -2.748 1.00 0.00 N ATOM 856 CA TYR B 39 -5.846 6.113 -2.318 1.00 0.00 C ATOM 857 C TYR B 39 -5.422 6.936 -3.537 1.00 0.00 C ATOM 858 O TYR B 39 -5.768 8.094 -3.667 1.00 0.00 O ATOM 859 CB TYR B 39 -4.622 5.516 -1.621 1.00 0.00 C ATOM 860 CG TYR B 39 -3.845 6.615 -0.938 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.144 6.966 0.384 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.823 7.283 -1.625 1.00 0.00 C ATOM 863 CE1 TYR B 39 -3.423 7.985 1.019 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.103 8.303 -0.990 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.403 8.653 0.333 1.00 0.00 C ATOM 866 OH TYR B 39 -1.694 9.658 0.958 1.00 0.00 O ATOM 0 H TYR B 39 -6.247 4.026 -2.545 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.402 6.782 -1.661 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.934 4.769 -0.891 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.989 5.006 -2.348 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -4.931 6.451 0.914 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -2.590 7.012 -2.644 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -3.655 8.255 2.039 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.317 8.820 -1.520 1.00 0.00 H new ATOM 0 HH TYR B 39 -1.022 10.016 0.342 1.00 0.00 H new ATOM 876 N ALA B 40 -4.674 6.347 -4.429 1.00 0.00 N ATOM 877 CA ALA B 40 -4.225 7.095 -5.640 1.00 0.00 C ATOM 878 C ALA B 40 -5.432 7.610 -6.427 1.00 0.00 C ATOM 879 O ALA B 40 -5.348 8.589 -7.142 1.00 0.00 O ATOM 880 CB ALA B 40 -3.444 6.073 -6.468 1.00 0.00 C ATOM 0 H ALA B 40 -4.354 5.380 -4.373 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.620 7.965 -5.385 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -3.078 6.546 -7.379 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.599 5.703 -5.887 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -4.097 5.240 -6.729 1.00 0.00 H new ATOM 886 N LEU B 41 -6.557 6.961 -6.301 1.00 0.00 N ATOM 887 CA LEU B 41 -7.769 7.415 -7.042 1.00 0.00 C ATOM 888 C LEU B 41 -8.582 8.382 -6.178 1.00 0.00 C ATOM 889 O LEU B 41 -9.314 9.212 -6.679 1.00 0.00 O ATOM 890 CB LEU B 41 -8.567 6.140 -7.319 1.00 0.00 C ATOM 891 CG LEU B 41 -9.817 6.486 -8.131 1.00 0.00 C ATOM 892 CD1 LEU B 41 -10.383 5.212 -8.763 1.00 0.00 C ATOM 893 CD2 LEU B 41 -10.868 7.107 -7.209 1.00 0.00 C ATOM 0 H LEU B 41 -6.690 6.136 -5.717 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.518 7.944 -7.961 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -7.952 5.425 -7.865 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.850 5.665 -6.380 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.556 7.196 -8.915 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -11.274 5.458 -9.342 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -9.635 4.768 -9.420 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -10.644 4.502 -7.979 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -11.759 7.354 -7.787 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -11.129 6.397 -6.425 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -10.466 8.014 -6.758 1.00 0.00 H new ATOM 905 N LYS B 42 -8.458 8.281 -4.883 1.00 0.00 N ATOM 906 CA LYS B 42 -9.223 9.196 -3.987 1.00 0.00 C ATOM 907 C LYS B 42 -8.393 10.443 -3.673 1.00 0.00 C ATOM 908 O LYS B 42 -8.906 11.442 -3.207 1.00 0.00 O ATOM 909 CB LYS B 42 -9.477 8.387 -2.715 1.00 0.00 C ATOM 910 CG LYS B 42 -10.098 9.294 -1.651 1.00 0.00 C ATOM 911 CD LYS B 42 -10.074 8.584 -0.296 1.00 0.00 C ATOM 912 CE LYS B 42 -10.469 9.572 0.805 1.00 0.00 C ATOM 913 NZ LYS B 42 -10.630 8.736 2.027 1.00 0.00 N ATOM 0 H LYS B 42 -7.861 7.605 -4.406 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.152 9.539 -4.443 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -10.143 7.551 -2.929 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.542 7.964 -2.347 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -9.547 10.232 -1.591 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.123 9.544 -1.924 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.762 7.738 -0.304 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.079 8.184 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -9.703 10.335 0.946 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.394 10.092 0.557 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -10.901 9.341 2.828 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.370 8.024 1.865 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -9.731 8.259 2.242 1.00 0.00 H new ATOM 927 N ASN B 43 -7.114 10.392 -3.922 1.00 0.00 N ATOM 928 CA ASN B 43 -6.249 11.573 -3.637 1.00 0.00 C ATOM 929 C ASN B 43 -5.585 12.064 -4.926 1.00 0.00 C ATOM 930 O ASN B 43 -4.849 11.342 -5.569 1.00 0.00 O ATOM 931 CB ASN B 43 -5.197 11.065 -2.652 1.00 0.00 C ATOM 932 CG ASN B 43 -5.844 10.836 -1.285 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.544 11.692 -0.780 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.639 9.709 -0.660 1.00 0.00 N ATOM 0 H ASN B 43 -6.629 9.583 -4.311 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.815 12.412 -3.232 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.759 10.137 -3.019 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.386 11.788 -2.565 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.066 9.547 0.252 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.052 8.991 -1.083 1.00 0.00 H new