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 -26:sc= 0.746 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= 0.251 X(o=0.25,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 7.154 -13.567 -1.102 1.00 0.00 N ATOM 570 CA SER B 24 5.812 -13.342 -0.492 1.00 0.00 C ATOM 571 C SER B 24 5.394 -11.879 -0.660 1.00 0.00 C ATOM 572 O SER B 24 4.223 -11.559 -0.705 1.00 0.00 O ATOM 573 CB SER B 24 5.988 -13.683 0.988 1.00 0.00 C ATOM 574 OG SER B 24 7.255 -13.221 1.433 1.00 0.00 O ATOM 0 HA SER B 24 5.038 -13.949 -0.961 1.00 0.00 H new ATOM 0 HB2 SER B 24 5.194 -13.222 1.575 1.00 0.00 H new ATOM 0 HB3 SER B 24 5.909 -14.760 1.136 1.00 0.00 H new ATOM 0 HG SER B 24 7.875 -13.185 0.675 1.00 0.00 H new ATOM 580 N ARG B 25 6.343 -10.988 -0.749 1.00 0.00 N ATOM 581 CA ARG B 25 6.000 -9.547 -0.913 1.00 0.00 C ATOM 582 C ARG B 25 5.459 -9.288 -2.321 1.00 0.00 C ATOM 583 O ARG B 25 4.527 -8.531 -2.509 1.00 0.00 O ATOM 584 CB ARG B 25 7.316 -8.798 -0.698 1.00 0.00 C ATOM 585 CG ARG B 25 7.060 -7.291 -0.750 1.00 0.00 C ATOM 586 CD ARG B 25 8.382 -6.542 -0.570 1.00 0.00 C ATOM 587 NE ARG B 25 7.997 -5.107 -0.471 1.00 0.00 N ATOM 588 CZ ARG B 25 8.900 -4.206 -0.195 1.00 0.00 C ATOM 589 NH1 ARG B 25 10.167 -4.510 -0.263 1.00 0.00 N ATOM 590 NH2 ARG B 25 8.535 -3.001 0.148 1.00 0.00 N ATOM 0 H ARG B 25 7.341 -11.195 -0.715 1.00 0.00 H new ATOM 0 HA ARG B 25 5.229 -9.225 -0.213 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.749 -9.071 0.264 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.038 -9.082 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG B 25 6.604 -7.022 -1.703 1.00 0.00 H new ATOM 0 HG3 ARG B 25 6.358 -7.004 0.032 1.00 0.00 H new ATOM 0 HD2 ARG B 25 8.905 -6.874 0.327 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.052 -6.714 -1.412 1.00 0.00 H new ATOM 0 HE ARG B 25 7.027 -4.828 -0.619 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.452 -5.452 -0.532 1.00 0.00 H new ATOM 0 HH12 ARG B 25 10.873 -3.806 -0.047 1.00 0.00 H new ATOM 0 HH21 ARG B 25 7.544 -2.764 0.200 1.00 0.00 H new ATOM 0 HH22 ARG B 25 9.240 -2.296 0.364 1.00 0.00 H new ATOM 604 N ASP B 26 6.037 -9.908 -3.312 1.00 0.00 N ATOM 605 CA ASP B 26 5.556 -9.696 -4.708 1.00 0.00 C ATOM 606 C ASP B 26 4.077 -10.078 -4.825 1.00 0.00 C ATOM 607 O ASP B 26 3.260 -9.302 -5.279 1.00 0.00 O ATOM 608 CB ASP B 26 6.419 -10.618 -5.568 1.00 0.00 C ATOM 609 CG ASP B 26 6.537 -10.039 -6.978 1.00 0.00 C ATOM 610 OD1 ASP B 26 5.539 -9.552 -7.484 1.00 0.00 O ATOM 611 OD2 ASP B 26 7.625 -10.090 -7.530 1.00 0.00 O ATOM 0 H ASP B 26 6.822 -10.553 -3.217 1.00 0.00 H new ATOM 0 HA ASP B 26 5.638 -8.654 -5.019 1.00 0.00 H new ATOM 0 HB2 ASP B 26 7.409 -10.726 -5.124 1.00 0.00 H new ATOM 0 HB3 ASP B 26 5.977 -11.614 -5.608 1.00 0.00 H new ATOM 616 N ARG B 27 3.727 -11.267 -4.419 1.00 0.00 N ATOM 617 CA ARG B 27 2.302 -11.696 -4.510 1.00 0.00 C ATOM 618 C ARG B 27 1.406 -10.714 -3.749 1.00 0.00 C ATOM 619 O ARG B 27 0.469 -10.164 -4.293 1.00 0.00 O ATOM 620 CB ARG B 27 2.259 -13.077 -3.856 1.00 0.00 C ATOM 621 CG ARG B 27 2.996 -14.084 -4.741 1.00 0.00 C ATOM 622 CD ARG B 27 2.902 -15.477 -4.115 1.00 0.00 C ATOM 623 NE ARG B 27 1.498 -15.911 -4.361 1.00 0.00 N ATOM 624 CZ ARG B 27 0.582 -15.701 -3.455 1.00 0.00 C ATOM 625 NH1 ARG B 27 0.839 -15.940 -2.198 1.00 0.00 N ATOM 626 NH2 ARG B 27 -0.593 -15.252 -3.807 1.00 0.00 N ATOM 0 H ARG B 27 4.365 -11.960 -4.028 1.00 0.00 H new ATOM 0 HA ARG B 27 1.944 -11.723 -5.539 1.00 0.00 H new ATOM 0 HB2 ARG B 27 2.720 -13.038 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG B 27 1.225 -13.391 -3.713 1.00 0.00 H new ATOM 0 HG2 ARG B 27 2.561 -14.093 -5.740 1.00 0.00 H new ATOM 0 HG3 ARG B 27 4.041 -13.792 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG B 27 3.614 -16.165 -4.571 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.126 -15.447 -3.049 1.00 0.00 H new ATOM 0 HE ARG B 27 1.253 -16.372 -5.237 1.00 0.00 H new ATOM 0 HH11 ARG B 27 1.756 -16.291 -1.923 1.00 0.00 H new ATOM 0 HH12 ARG B 27 0.123 -15.776 -1.491 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -0.794 -15.066 -4.789 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -1.309 -15.088 -3.099 1.00 0.00 H new ATOM 640 N ARG B 28 1.687 -10.491 -2.495 1.00 0.00 N ATOM 641 CA ARG B 28 0.850 -9.544 -1.702 1.00 0.00 C ATOM 642 C ARG B 28 1.062 -8.111 -2.195 1.00 0.00 C ATOM 643 O ARG B 28 0.269 -7.229 -1.932 1.00 0.00 O ATOM 644 CB ARG B 28 1.339 -9.694 -0.261 1.00 0.00 C ATOM 645 CG ARG B 28 0.535 -8.762 0.649 1.00 0.00 C ATOM 646 CD ARG B 28 1.362 -8.421 1.891 1.00 0.00 C ATOM 647 NE ARG B 28 1.524 -6.941 1.848 1.00 0.00 N ATOM 648 CZ ARG B 28 2.684 -6.420 1.557 1.00 0.00 C ATOM 649 NH1 ARG B 28 2.811 -5.652 0.511 1.00 0.00 N ATOM 650 NH2 ARG B 28 3.718 -6.670 2.313 1.00 0.00 N ATOM 0 H ARG B 28 2.458 -10.922 -1.985 1.00 0.00 H new ATOM 0 HA ARG B 28 -0.215 -9.757 -1.795 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.226 -10.727 0.067 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.400 -9.454 -0.199 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.273 -7.850 0.112 1.00 0.00 H new ATOM 0 HG3 ARG B 28 -0.400 -9.240 0.942 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.855 -8.737 2.803 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.328 -8.925 1.873 1.00 0.00 H new ATOM 0 HE ARG B 28 0.728 -6.335 2.046 1.00 0.00 H new ATOM 0 HH11 ARG B 28 2.003 -5.458 -0.080 1.00 0.00 H new ATOM 0 HH12 ARG B 28 3.718 -5.245 0.284 1.00 0.00 H new ATOM 0 HH21 ARG B 28 3.619 -7.272 3.130 1.00 0.00 H new ATOM 0 HH22 ARG B 28 4.626 -6.263 2.087 1.00 0.00 H new ATOM 664 N ARG B 29 2.128 -7.871 -2.909 1.00 0.00 N ATOM 665 CA ARG B 29 2.388 -6.494 -3.419 1.00 0.00 C ATOM 666 C ARG B 29 1.382 -6.138 -4.516 1.00 0.00 C ATOM 667 O ARG B 29 1.018 -4.992 -4.686 1.00 0.00 O ATOM 668 CB ARG B 29 3.807 -6.539 -3.985 1.00 0.00 C ATOM 669 CG ARG B 29 4.041 -5.318 -4.878 1.00 0.00 C ATOM 670 CD ARG B 29 5.481 -5.333 -5.395 1.00 0.00 C ATOM 671 NE ARG B 29 6.307 -4.894 -4.235 1.00 0.00 N ATOM 672 CZ ARG B 29 7.600 -4.771 -4.364 1.00 0.00 C ATOM 673 NH1 ARG B 29 8.206 -5.292 -5.397 1.00 0.00 N ATOM 674 NH2 ARG B 29 8.288 -4.127 -3.461 1.00 0.00 N ATOM 0 H ARG B 29 2.829 -8.567 -3.161 1.00 0.00 H new ATOM 0 HA ARG B 29 2.287 -5.740 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.533 -6.553 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG B 29 3.952 -7.455 -4.558 1.00 0.00 H new ATOM 0 HG2 ARG B 29 3.343 -5.327 -5.715 1.00 0.00 H new ATOM 0 HG3 ARG B 29 3.854 -4.402 -4.317 1.00 0.00 H new ATOM 0 HD2 ARG B 29 5.770 -6.329 -5.732 1.00 0.00 H new ATOM 0 HD3 ARG B 29 5.603 -4.661 -6.244 1.00 0.00 H new ATOM 0 HE ARG B 29 5.862 -4.690 -3.340 1.00 0.00 H new ATOM 0 HH11 ARG B 29 7.669 -5.795 -6.103 1.00 0.00 H new ATOM 0 HH12 ARG B 29 9.216 -5.196 -5.498 1.00 0.00 H new ATOM 0 HH21 ARG B 29 7.815 -3.720 -2.654 1.00 0.00 H new ATOM 0 HH22 ARG B 29 9.298 -4.031 -3.562 1.00 0.00 H new ATOM 688 N ILE B 30 0.929 -7.108 -5.263 1.00 0.00 N ATOM 689 CA ILE B 30 -0.052 -6.808 -6.343 1.00 0.00 C ATOM 690 C ILE B 30 -1.405 -6.430 -5.739 1.00 0.00 C ATOM 691 O ILE B 30 -2.051 -5.507 -6.183 1.00 0.00 O ATOM 692 CB ILE B 30 -0.175 -8.091 -7.159 1.00 0.00 C ATOM 693 CG1 ILE B 30 1.177 -8.433 -7.786 1.00 0.00 C ATOM 694 CG2 ILE B 30 -1.214 -7.880 -8.262 1.00 0.00 C ATOM 695 CD1 ILE B 30 1.102 -9.815 -8.439 1.00 0.00 C ATOM 0 H ILE B 30 1.194 -8.089 -5.173 1.00 0.00 H new ATOM 0 HA ILE B 30 0.271 -5.970 -6.960 1.00 0.00 H new ATOM 0 HB ILE B 30 -0.485 -8.911 -6.512 1.00 0.00 H new ATOM 0 HG12 ILE B 30 1.446 -7.682 -8.529 1.00 0.00 H new ATOM 0 HG13 ILE B 30 1.957 -8.421 -7.024 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -1.309 -8.792 -8.851 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -2.177 -7.636 -7.813 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -0.897 -7.062 -8.909 1.00 0.00 H new ATOM 0 HD11 ILE B 30 2.066 -10.059 -8.886 1.00 0.00 H new ATOM 0 HD12 ILE B 30 0.853 -10.561 -7.684 1.00 0.00 H new ATOM 0 HD13 ILE B 30 0.334 -9.811 -9.212 1.00 0.00 H new ATOM 707 N ALA B 31 -1.840 -7.131 -4.729 1.00 0.00 N ATOM 708 CA ALA B 31 -3.153 -6.787 -4.110 1.00 0.00 C ATOM 709 C ALA B 31 -3.238 -5.274 -3.915 1.00 0.00 C ATOM 710 O ALA B 31 -4.287 -4.677 -4.050 1.00 0.00 O ATOM 711 CB ALA B 31 -3.165 -7.510 -2.764 1.00 0.00 C ATOM 0 H ALA B 31 -1.350 -7.920 -4.308 1.00 0.00 H new ATOM 0 HA ALA B 31 -4.001 -7.085 -4.727 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -4.103 -7.304 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -3.069 -8.583 -2.927 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.332 -7.159 -2.155 1.00 0.00 H new ATOM 717 N ARG B 32 -2.134 -4.647 -3.614 1.00 0.00 N ATOM 718 CA ARG B 32 -2.147 -3.170 -3.430 1.00 0.00 C ATOM 719 C ARG B 32 -2.574 -2.510 -4.742 1.00 0.00 C ATOM 720 O ARG B 32 -3.185 -1.460 -4.755 1.00 0.00 O ATOM 721 CB ARG B 32 -0.705 -2.798 -3.073 1.00 0.00 C ATOM 722 CG ARG B 32 -0.210 -3.686 -1.925 1.00 0.00 C ATOM 723 CD ARG B 32 -1.296 -3.802 -0.851 1.00 0.00 C ATOM 724 NE ARG B 32 -0.625 -4.468 0.300 1.00 0.00 N ATOM 725 CZ ARG B 32 -1.222 -4.526 1.460 1.00 0.00 C ATOM 726 NH1 ARG B 32 -2.526 -4.558 1.521 1.00 0.00 N ATOM 727 NH2 ARG B 32 -0.516 -4.554 2.556 1.00 0.00 N ATOM 0 H ARG B 32 -1.226 -5.093 -3.488 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.841 -2.841 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.061 -2.921 -3.944 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.651 -1.749 -2.783 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.047 -4.675 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.698 -3.265 -1.493 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -1.681 -2.822 -0.571 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -2.144 -4.388 -1.207 1.00 0.00 H new ATOM 0 HE ARG B 32 0.301 -4.879 0.182 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.077 -4.538 0.663 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.993 -4.603 2.427 1.00 0.00 H new ATOM 0 HH21 ARG B 32 0.503 -4.531 2.507 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -0.982 -4.599 3.462 1.00 0.00 H new ATOM 741 N TRP B 33 -2.272 -3.137 -5.847 1.00 0.00 N ATOM 742 CA TRP B 33 -2.673 -2.572 -7.165 1.00 0.00 C ATOM 743 C TRP B 33 -4.171 -2.279 -7.155 1.00 0.00 C ATOM 744 O TRP B 33 -4.672 -1.490 -7.932 1.00 0.00 O ATOM 745 CB TRP B 33 -2.363 -3.677 -8.178 1.00 0.00 C ATOM 746 CG TRP B 33 -2.871 -3.271 -9.522 1.00 0.00 C ATOM 747 CD1 TRP B 33 -2.361 -2.268 -10.262 1.00 0.00 C ATOM 748 CD2 TRP B 33 -3.972 -3.832 -10.294 1.00 0.00 C ATOM 749 NE1 TRP B 33 -3.076 -2.170 -11.442 1.00 0.00 N ATOM 750 CE2 TRP B 33 -4.081 -3.112 -11.509 1.00 0.00 C ATOM 751 CE3 TRP B 33 -4.880 -4.881 -10.063 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -5.053 -3.423 -12.459 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -5.860 -5.196 -11.018 1.00 0.00 C ATOM 754 CH2 TRP B 33 -5.947 -4.469 -12.213 1.00 0.00 C ATOM 0 H TRP B 33 -1.763 -4.020 -5.892 1.00 0.00 H new ATOM 0 HA TRP B 33 -2.153 -1.643 -7.400 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -1.289 -3.855 -8.221 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -2.829 -4.612 -7.868 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -1.528 -1.641 -9.980 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -2.884 -1.485 -12.173 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -4.823 -5.448 -9.145 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -5.115 -2.860 -13.378 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -6.551 -6.004 -10.830 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -6.704 -4.717 -12.943 1.00 0.00 H new ATOM 765 N GLU B 34 -4.885 -2.923 -6.278 1.00 0.00 N ATOM 766 CA GLU B 34 -6.354 -2.709 -6.201 1.00 0.00 C ATOM 767 C GLU B 34 -6.709 -2.000 -4.892 1.00 0.00 C ATOM 768 O GLU B 34 -7.753 -1.391 -4.765 1.00 0.00 O ATOM 769 CB GLU B 34 -6.937 -4.118 -6.247 1.00 0.00 C ATOM 770 CG GLU B 34 -6.495 -4.787 -7.550 1.00 0.00 C ATOM 771 CD GLU B 34 -6.216 -6.269 -7.293 1.00 0.00 C ATOM 772 OE1 GLU B 34 -6.269 -6.671 -6.142 1.00 0.00 O ATOM 773 OE2 GLU B 34 -5.956 -6.978 -8.252 1.00 0.00 O ATOM 0 H GLU B 34 -4.511 -3.593 -5.606 1.00 0.00 H new ATOM 0 HA GLU B 34 -6.742 -2.082 -7.004 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -6.595 -4.697 -5.389 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -8.025 -4.079 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -7.270 -4.678 -8.308 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -5.600 -4.299 -7.936 1.00 0.00 H new ATOM 780 N LYS B 35 -5.838 -2.065 -3.923 1.00 0.00 N ATOM 781 CA LYS B 35 -6.111 -1.383 -2.627 1.00 0.00 C ATOM 782 C LYS B 35 -5.404 -0.026 -2.609 1.00 0.00 C ATOM 783 O LYS B 35 -5.677 0.821 -1.782 1.00 0.00 O ATOM 784 CB LYS B 35 -5.530 -2.309 -1.558 1.00 0.00 C ATOM 785 CG LYS B 35 -6.425 -3.540 -1.408 1.00 0.00 C ATOM 786 CD LYS B 35 -7.748 -3.129 -0.759 1.00 0.00 C ATOM 787 CE LYS B 35 -8.636 -4.363 -0.585 1.00 0.00 C ATOM 788 NZ LYS B 35 -9.841 -3.866 0.136 1.00 0.00 N ATOM 0 H LYS B 35 -4.948 -2.561 -3.973 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.173 -1.200 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.520 -2.612 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.456 -1.782 -0.607 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -6.610 -3.990 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.927 -4.294 -0.798 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -7.561 -2.663 0.208 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -8.254 -2.388 -1.378 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -8.903 -4.797 -1.548 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -8.126 -5.140 -0.015 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -10.501 -4.654 0.294 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -9.556 -3.464 1.052 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -10.308 -3.132 -0.434 1.00 0.00 H new ATOM 802 N ARG B 36 -4.498 0.183 -3.525 1.00 0.00 N ATOM 803 CA ARG B 36 -3.770 1.481 -3.578 1.00 0.00 C ATOM 804 C ARG B 36 -4.465 2.426 -4.558 1.00 0.00 C ATOM 805 O ARG B 36 -4.591 3.609 -4.312 1.00 0.00 O ATOM 806 CB ARG B 36 -2.366 1.129 -4.070 1.00 0.00 C ATOM 807 CG ARG B 36 -1.608 2.412 -4.416 1.00 0.00 C ATOM 808 CD ARG B 36 -0.259 2.055 -5.044 1.00 0.00 C ATOM 809 NE ARG B 36 -0.597 1.500 -6.385 1.00 0.00 N ATOM 810 CZ ARG B 36 0.336 1.361 -7.287 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.256 2.013 -8.414 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.350 0.570 -7.061 1.00 0.00 N ATOM 0 H ARG B 36 -4.230 -0.492 -4.241 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.744 1.985 -2.612 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.829 0.573 -3.301 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.428 0.483 -4.946 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.194 3.018 -5.107 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.456 3.010 -3.518 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.382 2.933 -5.129 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.278 1.325 -4.438 1.00 0.00 H new ATOM 0 HE ARG B 36 -1.557 1.229 -6.598 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -0.536 2.631 -8.590 1.00 0.00 H new ATOM 0 HH12 ARG B 36 0.985 1.904 -9.119 1.00 0.00 H new ATOM 0 HH21 ARG B 36 1.413 0.061 -6.180 1.00 0.00 H new ATOM 0 HH22 ARG B 36 2.079 0.461 -7.766 1.00 0.00 H new ATOM 826 N ILE B 37 -4.925 1.913 -5.667 1.00 0.00 N ATOM 827 CA ILE B 37 -5.618 2.786 -6.653 1.00 0.00 C ATOM 828 C ILE B 37 -6.594 3.709 -5.922 1.00 0.00 C ATOM 829 O ILE B 37 -6.678 4.888 -6.201 1.00 0.00 O ATOM 830 CB ILE B 37 -6.371 1.826 -7.575 1.00 0.00 C ATOM 831 CG1 ILE B 37 -5.384 1.162 -8.537 1.00 0.00 C ATOM 832 CG2 ILE B 37 -7.418 2.603 -8.374 1.00 0.00 C ATOM 833 CD1 ILE B 37 -6.139 0.203 -9.462 1.00 0.00 C ATOM 0 H ILE B 37 -4.851 0.931 -5.931 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.928 3.420 -7.211 1.00 0.00 H new ATOM 0 HB ILE B 37 -6.865 1.060 -6.977 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -4.867 1.920 -9.125 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -4.623 0.620 -7.977 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -7.955 1.919 -9.031 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -8.122 3.075 -7.689 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -6.924 3.369 -8.972 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -5.436 -0.270 -10.148 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -6.635 -0.563 -8.866 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -6.884 0.758 -10.032 1.00 0.00 H new ATOM 845 N ALA B 38 -7.326 3.181 -4.979 1.00 0.00 N ATOM 846 CA ALA B 38 -8.290 4.027 -4.220 1.00 0.00 C ATOM 847 C ALA B 38 -7.573 5.252 -3.648 1.00 0.00 C ATOM 848 O ALA B 38 -7.994 6.376 -3.838 1.00 0.00 O ATOM 849 CB ALA B 38 -8.804 3.129 -3.094 1.00 0.00 C ATOM 0 H ALA B 38 -7.298 2.200 -4.701 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.102 4.396 -4.846 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.522 3.681 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.289 2.251 -3.521 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.968 2.814 -2.470 1.00 0.00 H new ATOM 855 N TYR B 39 -6.488 5.043 -2.953 1.00 0.00 N ATOM 856 CA TYR B 39 -5.739 6.196 -2.374 1.00 0.00 C ATOM 857 C TYR B 39 -5.256 7.120 -3.493 1.00 0.00 C ATOM 858 O TYR B 39 -5.592 8.287 -3.540 1.00 0.00 O ATOM 859 CB TYR B 39 -4.549 5.570 -1.647 1.00 0.00 C ATOM 860 CG TYR B 39 -3.848 6.627 -0.828 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.895 7.459 -1.429 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.149 6.776 0.531 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.244 8.440 -0.672 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.498 7.757 1.289 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.546 8.589 0.687 1.00 0.00 C ATOM 866 OH TYR B 39 -1.904 9.556 1.434 1.00 0.00 O ATOM 0 H TYR B 39 -6.088 4.125 -2.761 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.354 6.797 -1.705 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.889 4.760 -1.001 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.857 5.134 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.662 7.344 -2.477 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -4.883 6.134 0.995 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.509 9.081 -1.136 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -3.730 7.872 2.338 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.230 9.526 2.358 1.00 0.00 H new ATOM 876 N ALA B 40 -4.468 6.606 -4.396 1.00 0.00 N ATOM 877 CA ALA B 40 -3.960 7.449 -5.516 1.00 0.00 C ATOM 878 C ALA B 40 -5.129 7.987 -6.347 1.00 0.00 C ATOM 879 O ALA B 40 -5.033 9.024 -6.974 1.00 0.00 O ATOM 880 CB ALA B 40 -3.092 6.513 -6.356 1.00 0.00 C ATOM 0 H ALA B 40 -4.153 5.636 -4.407 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.400 8.313 -5.159 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.680 7.061 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.278 6.125 -5.744 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.698 5.684 -6.721 1.00 0.00 H new ATOM 886 N LEU B 41 -6.234 7.291 -6.356 1.00 0.00 N ATOM 887 CA LEU B 41 -7.407 7.766 -7.144 1.00 0.00 C ATOM 888 C LEU B 41 -8.287 8.670 -6.278 1.00 0.00 C ATOM 889 O LEU B 41 -9.044 9.479 -6.776 1.00 0.00 O ATOM 890 CB LEU B 41 -8.163 6.495 -7.539 1.00 0.00 C ATOM 891 CG LEU B 41 -9.265 6.842 -8.543 1.00 0.00 C ATOM 892 CD1 LEU B 41 -10.406 7.562 -7.821 1.00 0.00 C ATOM 893 CD2 LEU B 41 -8.698 7.753 -9.635 1.00 0.00 C ATOM 0 H LEU B 41 -6.375 6.415 -5.852 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.113 8.349 -8.017 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -7.474 5.771 -7.976 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.597 6.029 -6.655 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.642 5.925 -8.996 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -11.191 7.809 -8.536 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -10.813 6.913 -7.046 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -10.028 8.478 -7.366 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -9.484 7.999 -10.349 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -8.319 8.670 -9.183 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -7.887 7.240 -10.152 1.00 0.00 H new ATOM 905 N LYS B 42 -8.187 8.540 -4.983 1.00 0.00 N ATOM 906 CA LYS B 42 -9.014 9.392 -4.084 1.00 0.00 C ATOM 907 C LYS B 42 -8.236 10.649 -3.684 1.00 0.00 C ATOM 908 O LYS B 42 -8.782 11.578 -3.122 1.00 0.00 O ATOM 909 CB LYS B 42 -9.291 8.522 -2.857 1.00 0.00 C ATOM 910 CG LYS B 42 -10.359 7.481 -3.201 1.00 0.00 C ATOM 911 CD LYS B 42 -10.525 6.514 -2.026 1.00 0.00 C ATOM 912 CE LYS B 42 -11.747 5.626 -2.266 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.008 4.973 -0.952 1.00 0.00 N ATOM 0 H LYS B 42 -7.569 7.881 -4.510 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.934 9.726 -4.564 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.375 8.026 -2.535 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -9.627 9.142 -2.026 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.307 7.974 -3.417 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -10.073 6.933 -4.099 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.631 5.900 -1.918 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -10.644 7.071 -1.097 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.605 6.214 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.552 4.887 -3.043 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.834 4.346 -1.034 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.176 4.416 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.196 5.701 -0.234 1.00 0.00 H new ATOM 927 N ASN B 43 -6.963 10.685 -3.971 1.00 0.00 N ATOM 928 CA ASN B 43 -6.149 11.881 -3.607 1.00 0.00 C ATOM 929 C ASN B 43 -5.521 12.494 -4.862 1.00 0.00 C ATOM 930 O ASN B 43 -4.860 11.822 -5.628 1.00 0.00 O ATOM 931 CB ASN B 43 -5.064 11.351 -2.670 1.00 0.00 C ATOM 932 CG ASN B 43 -5.716 10.747 -1.425 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.495 11.397 -0.756 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.428 9.521 -1.081 1.00 0.00 N ATOM 0 H ASN B 43 -6.451 9.939 -4.442 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.748 12.661 -3.137 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.463 10.598 -3.181 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.389 12.158 -2.385 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.857 9.110 -0.252 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.774 8.974 -1.642 1.00 0.00 H new