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 180:sc= -0.0192 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= -1.08 K(o=-1.1,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 8.932 -13.118 1.090 1.00 0.00 N ATOM 570 CA SER B 24 7.489 -12.872 1.379 1.00 0.00 C ATOM 571 C SER B 24 7.093 -11.467 0.920 1.00 0.00 C ATOM 572 O SER B 24 5.975 -11.231 0.506 1.00 0.00 O ATOM 573 CB SER B 24 7.364 -12.997 2.898 1.00 0.00 C ATOM 574 OG SER B 24 8.011 -11.897 3.519 1.00 0.00 O ATOM 0 HA SER B 24 6.836 -13.572 0.858 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.313 -13.024 3.186 1.00 0.00 H new ATOM 0 HB3 SER B 24 7.811 -13.933 3.234 1.00 0.00 H new ATOM 0 HG SER B 24 7.929 -11.976 4.492 1.00 0.00 H new ATOM 580 N ARG B 25 8.002 -10.533 0.989 1.00 0.00 N ATOM 581 CA ARG B 25 7.676 -9.145 0.554 1.00 0.00 C ATOM 582 C ARG B 25 7.270 -9.135 -0.922 1.00 0.00 C ATOM 583 O ARG B 25 6.470 -8.326 -1.350 1.00 0.00 O ATOM 584 CB ARG B 25 8.967 -8.352 0.760 1.00 0.00 C ATOM 585 CG ARG B 25 9.283 -8.271 2.255 1.00 0.00 C ATOM 586 CD ARG B 25 10.523 -7.399 2.466 1.00 0.00 C ATOM 587 NE ARG B 25 10.851 -7.543 3.912 1.00 0.00 N ATOM 588 CZ ARG B 25 11.471 -6.581 4.539 1.00 0.00 C ATOM 589 NH1 ARG B 25 11.003 -5.365 4.496 1.00 0.00 N ATOM 590 NH2 ARG B 25 12.561 -6.837 5.210 1.00 0.00 N ATOM 0 H ARG B 25 8.954 -10.670 1.327 1.00 0.00 H new ATOM 0 HA ARG B 25 6.843 -8.721 1.115 1.00 0.00 H new ATOM 0 HB2 ARG B 25 9.789 -8.831 0.229 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.861 -7.350 0.345 1.00 0.00 H new ATOM 0 HG2 ARG B 25 8.434 -7.852 2.795 1.00 0.00 H new ATOM 0 HG3 ARG B 25 9.455 -9.270 2.656 1.00 0.00 H new ATOM 0 HD2 ARG B 25 11.350 -7.730 1.838 1.00 0.00 H new ATOM 0 HD3 ARG B 25 10.323 -6.359 2.208 1.00 0.00 H new ATOM 0 HE ARG B 25 10.591 -8.393 4.412 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.151 -5.165 3.972 1.00 0.00 H new ATOM 0 HH12 ARG B 25 11.489 -4.614 4.987 1.00 0.00 H new ATOM 0 HH21 ARG B 25 12.927 -7.788 5.244 1.00 0.00 H new ATOM 0 HH22 ARG B 25 13.046 -6.086 5.700 1.00 0.00 H new ATOM 604 N ASP B 26 7.813 -10.028 -1.703 1.00 0.00 N ATOM 605 CA ASP B 26 7.455 -10.067 -3.151 1.00 0.00 C ATOM 606 C ASP B 26 5.958 -10.339 -3.314 1.00 0.00 C ATOM 607 O ASP B 26 5.266 -9.644 -4.031 1.00 0.00 O ATOM 608 CB ASP B 26 8.278 -11.216 -3.733 1.00 0.00 C ATOM 609 CG ASP B 26 8.351 -11.070 -5.254 1.00 0.00 C ATOM 610 OD1 ASP B 26 7.389 -10.588 -5.830 1.00 0.00 O ATOM 611 OD2 ASP B 26 9.366 -11.443 -5.818 1.00 0.00 O ATOM 0 H ASP B 26 8.488 -10.731 -1.403 1.00 0.00 H new ATOM 0 HA ASP B 26 7.664 -9.124 -3.656 1.00 0.00 H new ATOM 0 HB2 ASP B 26 9.282 -11.211 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP B 26 7.825 -12.172 -3.470 1.00 0.00 H new ATOM 616 N ARG B 27 5.449 -11.340 -2.652 1.00 0.00 N ATOM 617 CA ARG B 27 3.995 -11.644 -2.769 1.00 0.00 C ATOM 618 C ARG B 27 3.178 -10.444 -2.287 1.00 0.00 C ATOM 619 O ARG B 27 2.289 -9.974 -2.968 1.00 0.00 O ATOM 620 CB ARG B 27 3.770 -12.856 -1.865 1.00 0.00 C ATOM 621 CG ARG B 27 4.559 -14.047 -2.412 1.00 0.00 C ATOM 622 CD ARG B 27 3.936 -14.507 -3.731 1.00 0.00 C ATOM 623 NE ARG B 27 4.775 -15.658 -4.169 1.00 0.00 N ATOM 624 CZ ARG B 27 4.449 -16.333 -5.237 1.00 0.00 C ATOM 625 NH1 ARG B 27 3.948 -15.717 -6.273 1.00 0.00 N ATOM 626 NH2 ARG B 27 4.624 -17.627 -5.269 1.00 0.00 N ATOM 0 H ARG B 27 5.975 -11.960 -2.036 1.00 0.00 H new ATOM 0 HA ARG B 27 3.688 -11.848 -3.795 1.00 0.00 H new ATOM 0 HB2 ARG B 27 4.089 -12.630 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.708 -13.098 -1.819 1.00 0.00 H new ATOM 0 HG2 ARG B 27 5.601 -13.767 -2.568 1.00 0.00 H new ATOM 0 HG3 ARG B 27 4.553 -14.864 -1.690 1.00 0.00 H new ATOM 0 HD2 ARG B 27 2.896 -14.805 -3.594 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.944 -13.708 -4.472 1.00 0.00 H new ATOM 0 HE ARG B 27 5.604 -15.918 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG B 27 3.811 -14.707 -6.248 1.00 0.00 H new ATOM 0 HH12 ARG B 27 3.694 -16.246 -7.107 1.00 0.00 H new ATOM 0 HH21 ARG B 27 5.015 -18.109 -4.460 1.00 0.00 H new ATOM 0 HH22 ARG B 27 4.369 -18.156 -6.103 1.00 0.00 H new ATOM 640 N ARG B 28 3.481 -9.934 -1.123 1.00 0.00 N ATOM 641 CA ARG B 28 2.728 -8.753 -0.614 1.00 0.00 C ATOM 642 C ARG B 28 2.931 -7.574 -1.565 1.00 0.00 C ATOM 643 O ARG B 28 2.040 -6.780 -1.789 1.00 0.00 O ATOM 644 CB ARG B 28 3.336 -8.439 0.754 1.00 0.00 C ATOM 645 CG ARG B 28 2.837 -9.449 1.788 1.00 0.00 C ATOM 646 CD ARG B 28 1.322 -9.309 1.958 1.00 0.00 C ATOM 647 NE ARG B 28 1.093 -7.870 2.280 1.00 0.00 N ATOM 648 CZ ARG B 28 0.260 -7.168 1.563 1.00 0.00 C ATOM 649 NH1 ARG B 28 -0.749 -7.752 0.975 1.00 0.00 N ATOM 650 NH2 ARG B 28 0.431 -5.882 1.435 1.00 0.00 N ATOM 0 H ARG B 28 4.214 -10.283 -0.506 1.00 0.00 H new ATOM 0 HA ARG B 28 1.657 -8.944 -0.542 1.00 0.00 H new ATOM 0 HB2 ARG B 28 4.424 -8.473 0.695 1.00 0.00 H new ATOM 0 HB3 ARG B 28 3.065 -7.428 1.059 1.00 0.00 H new ATOM 0 HG2 ARG B 28 3.085 -10.462 1.470 1.00 0.00 H new ATOM 0 HG3 ARG B 28 3.336 -9.283 2.743 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.796 -9.597 1.048 1.00 0.00 H new ATOM 0 HD3 ARG B 28 0.955 -9.954 2.756 1.00 0.00 H new ATOM 0 HE ARG B 28 1.587 -7.436 3.060 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.886 -8.758 1.076 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -1.400 -7.203 0.414 1.00 0.00 H new ATOM 0 HH21 ARG B 28 1.217 -5.424 1.896 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -0.221 -5.334 0.874 1.00 0.00 H new ATOM 664 N ARG B 29 4.104 -7.460 -2.129 1.00 0.00 N ATOM 665 CA ARG B 29 4.375 -6.336 -3.068 1.00 0.00 C ATOM 666 C ARG B 29 3.276 -6.256 -4.129 1.00 0.00 C ATOM 667 O ARG B 29 2.834 -5.184 -4.495 1.00 0.00 O ATOM 668 CB ARG B 29 5.720 -6.676 -3.712 1.00 0.00 C ATOM 669 CG ARG B 29 6.819 -5.824 -3.075 1.00 0.00 C ATOM 670 CD ARG B 29 8.052 -5.822 -3.981 1.00 0.00 C ATOM 671 NE ARG B 29 7.900 -4.605 -4.827 1.00 0.00 N ATOM 672 CZ ARG B 29 8.858 -4.250 -5.638 1.00 0.00 C ATOM 673 NH1 ARG B 29 9.468 -3.109 -5.469 1.00 0.00 N ATOM 674 NH2 ARG B 29 9.207 -5.037 -6.619 1.00 0.00 N ATOM 0 H ARG B 29 4.886 -8.098 -1.979 1.00 0.00 H new ATOM 0 HA ARG B 29 4.397 -5.371 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG B 29 5.942 -7.735 -3.578 1.00 0.00 H new ATOM 0 HB3 ARG B 29 5.678 -6.492 -4.786 1.00 0.00 H new ATOM 0 HG2 ARG B 29 6.463 -4.805 -2.925 1.00 0.00 H new ATOM 0 HG3 ARG B 29 7.077 -6.219 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG B 29 8.972 -5.786 -3.397 1.00 0.00 H new ATOM 0 HD3 ARG B 29 8.097 -6.725 -4.591 1.00 0.00 H new ATOM 0 HE ARG B 29 7.046 -4.049 -4.772 1.00 0.00 H new ATOM 0 HH11 ARG B 29 9.196 -2.494 -4.702 1.00 0.00 H new ATOM 0 HH12 ARG B 29 10.217 -2.832 -6.104 1.00 0.00 H new ATOM 0 HH21 ARG B 29 8.731 -5.929 -6.751 1.00 0.00 H new ATOM 0 HH22 ARG B 29 9.956 -4.760 -7.253 1.00 0.00 H new ATOM 688 N ILE B 30 2.828 -7.377 -4.629 1.00 0.00 N ATOM 689 CA ILE B 30 1.758 -7.343 -5.665 1.00 0.00 C ATOM 690 C ILE B 30 0.391 -7.148 -5.011 1.00 0.00 C ATOM 691 O ILE B 30 -0.393 -6.329 -5.435 1.00 0.00 O ATOM 692 CB ILE B 30 1.816 -8.688 -6.376 1.00 0.00 C ATOM 693 CG1 ILE B 30 3.221 -8.911 -6.941 1.00 0.00 C ATOM 694 CG2 ILE B 30 0.797 -8.680 -7.514 1.00 0.00 C ATOM 695 CD1 ILE B 30 3.343 -10.349 -7.451 1.00 0.00 C ATOM 0 H ILE B 30 3.154 -8.307 -4.367 1.00 0.00 H new ATOM 0 HA ILE B 30 1.905 -6.517 -6.361 1.00 0.00 H new ATOM 0 HB ILE B 30 1.586 -9.491 -5.676 1.00 0.00 H new ATOM 0 HG12 ILE B 30 3.414 -8.209 -7.752 1.00 0.00 H new ATOM 0 HG13 ILE B 30 3.969 -8.722 -6.171 1.00 0.00 H new ATOM 0 HG21 ILE B 30 0.825 -9.637 -8.035 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -0.201 -8.517 -7.107 1.00 0.00 H new ATOM 0 HG23 ILE B 30 1.039 -7.880 -8.213 1.00 0.00 H new ATOM 0 HD11 ILE B 30 4.343 -10.509 -7.854 1.00 0.00 H new ATOM 0 HD12 ILE B 30 3.168 -11.043 -6.629 1.00 0.00 H new ATOM 0 HD13 ILE B 30 2.605 -10.521 -8.234 1.00 0.00 H new ATOM 707 N ALA B 31 0.089 -7.884 -3.978 1.00 0.00 N ATOM 708 CA ALA B 31 -1.234 -7.690 -3.327 1.00 0.00 C ATOM 709 C ALA B 31 -1.439 -6.195 -3.104 1.00 0.00 C ATOM 710 O ALA B 31 -2.549 -5.701 -3.064 1.00 0.00 O ATOM 711 CB ALA B 31 -1.147 -8.439 -1.995 1.00 0.00 C ATOM 0 H ALA B 31 0.688 -8.598 -3.564 1.00 0.00 H new ATOM 0 HA ALA B 31 -2.069 -8.060 -3.922 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -2.091 -8.339 -1.459 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -0.947 -9.494 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -0.342 -8.018 -1.393 1.00 0.00 H new ATOM 717 N ARG B 32 -0.360 -5.469 -2.990 1.00 0.00 N ATOM 718 CA ARG B 32 -0.459 -3.998 -2.806 1.00 0.00 C ATOM 719 C ARG B 32 -0.624 -3.342 -4.178 1.00 0.00 C ATOM 720 O ARG B 32 -1.245 -2.308 -4.316 1.00 0.00 O ATOM 721 CB ARG B 32 0.861 -3.593 -2.149 1.00 0.00 C ATOM 722 CG ARG B 32 1.030 -4.373 -0.842 1.00 0.00 C ATOM 723 CD ARG B 32 2.509 -4.422 -0.455 1.00 0.00 C ATOM 724 NE ARG B 32 2.987 -3.018 -0.589 1.00 0.00 N ATOM 725 CZ ARG B 32 4.230 -2.726 -0.329 1.00 0.00 C ATOM 726 NH1 ARG B 32 4.946 -3.522 0.419 1.00 0.00 N ATOM 727 NH2 ARG B 32 4.759 -1.639 -0.816 1.00 0.00 N ATOM 0 H ARG B 32 0.591 -5.837 -3.017 1.00 0.00 H new ATOM 0 HA ARG B 32 -1.308 -3.692 -2.195 1.00 0.00 H new ATOM 0 HB2 ARG B 32 1.694 -3.800 -2.821 1.00 0.00 H new ATOM 0 HB3 ARG B 32 0.869 -2.521 -1.951 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.452 -3.900 -0.048 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.642 -5.385 -0.959 1.00 0.00 H new ATOM 0 HD2 ARG B 32 2.639 -4.788 0.563 1.00 0.00 H new ATOM 0 HD3 ARG B 32 3.066 -5.093 -1.108 1.00 0.00 H new ATOM 0 HE ARG B 32 2.342 -2.285 -0.884 1.00 0.00 H new ATOM 0 HH11 ARG B 32 4.532 -4.373 0.800 1.00 0.00 H new ATOM 0 HH12 ARG B 32 5.919 -3.293 0.622 1.00 0.00 H new ATOM 0 HH21 ARG B 32 4.200 -1.017 -1.400 1.00 0.00 H new ATOM 0 HH22 ARG B 32 5.732 -1.410 -0.613 1.00 0.00 H new ATOM 741 N TRP B 33 -0.094 -3.961 -5.203 1.00 0.00 N ATOM 742 CA TRP B 33 -0.245 -3.402 -6.577 1.00 0.00 C ATOM 743 C TRP B 33 -1.727 -3.170 -6.851 1.00 0.00 C ATOM 744 O TRP B 33 -2.106 -2.395 -7.706 1.00 0.00 O ATOM 745 CB TRP B 33 0.300 -4.487 -7.515 1.00 0.00 C ATOM 746 CG TRP B 33 -0.051 -4.148 -8.927 1.00 0.00 C ATOM 747 CD1 TRP B 33 0.471 -3.119 -9.616 1.00 0.00 C ATOM 748 CD2 TRP B 33 -0.984 -4.814 -9.830 1.00 0.00 C ATOM 749 NE1 TRP B 33 -0.076 -3.100 -10.887 1.00 0.00 N ATOM 750 CE2 TRP B 33 -0.980 -4.126 -11.067 1.00 0.00 C ATOM 751 CE3 TRP B 33 -1.823 -5.935 -9.699 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -1.780 -4.533 -12.135 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -2.630 -6.346 -10.771 1.00 0.00 C ATOM 754 CH2 TRP B 33 -2.609 -5.649 -11.986 1.00 0.00 C ATOM 0 H TRP B 33 0.437 -4.830 -5.145 1.00 0.00 H new ATOM 0 HA TRP B 33 0.279 -2.456 -6.710 1.00 0.00 H new ATOM 0 HB2 TRP B 33 1.382 -4.566 -7.407 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -0.119 -5.457 -7.248 1.00 0.00 H new ATOM 0 HD1 TRP B 33 1.201 -2.419 -9.238 1.00 0.00 H new ATOM 0 HE1 TRP B 33 0.160 -2.412 -11.602 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -1.846 -6.483 -8.768 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -1.759 -3.991 -13.069 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -3.273 -7.207 -10.658 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -3.232 -5.973 -12.806 1.00 0.00 H new ATOM 765 N GLU B 34 -2.563 -3.853 -6.124 1.00 0.00 N ATOM 766 CA GLU B 34 -4.028 -3.707 -6.315 1.00 0.00 C ATOM 767 C GLU B 34 -4.628 -2.908 -5.155 1.00 0.00 C ATOM 768 O GLU B 34 -5.694 -2.337 -5.267 1.00 0.00 O ATOM 769 CB GLU B 34 -4.540 -5.144 -6.329 1.00 0.00 C ATOM 770 CG GLU B 34 -3.854 -5.894 -7.471 1.00 0.00 C ATOM 771 CD GLU B 34 -3.558 -7.331 -7.035 1.00 0.00 C ATOM 772 OE1 GLU B 34 -3.919 -7.678 -5.923 1.00 0.00 O ATOM 773 OE2 GLU B 34 -2.974 -8.058 -7.821 1.00 0.00 O ATOM 0 H GLU B 34 -2.289 -4.514 -5.397 1.00 0.00 H new ATOM 0 HA GLU B 34 -4.297 -3.170 -7.224 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -4.329 -5.630 -5.376 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -5.622 -5.159 -6.462 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -4.493 -5.895 -8.354 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -2.928 -5.389 -7.747 1.00 0.00 H new ATOM 780 N LYS B 35 -3.940 -2.852 -4.048 1.00 0.00 N ATOM 781 CA LYS B 35 -4.457 -2.075 -2.886 1.00 0.00 C ATOM 782 C LYS B 35 -3.829 -0.679 -2.891 1.00 0.00 C ATOM 783 O LYS B 35 -4.309 0.234 -2.251 1.00 0.00 O ATOM 784 CB LYS B 35 -4.016 -2.859 -1.649 1.00 0.00 C ATOM 785 CG LYS B 35 -4.795 -4.173 -1.572 1.00 0.00 C ATOM 786 CD LYS B 35 -4.506 -4.858 -0.235 1.00 0.00 C ATOM 787 CE LYS B 35 -5.297 -6.165 -0.148 1.00 0.00 C ATOM 788 NZ LYS B 35 -4.795 -6.833 1.087 1.00 0.00 N ATOM 0 H LYS B 35 -3.042 -3.311 -3.898 1.00 0.00 H new ATOM 0 HA LYS B 35 -5.539 -1.949 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -2.946 -3.061 -1.696 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -4.190 -2.268 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.863 -3.981 -1.671 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -4.510 -4.826 -2.397 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -3.439 -5.060 -0.141 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -4.780 -4.200 0.589 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -6.369 -5.975 -0.087 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.133 -6.786 -1.028 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -5.290 -7.739 1.217 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -3.773 -7.006 0.997 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -4.971 -6.221 1.909 1.00 0.00 H new ATOM 802 N ARG B 36 -2.758 -0.513 -3.619 1.00 0.00 N ATOM 803 CA ARG B 36 -2.089 0.817 -3.683 1.00 0.00 C ATOM 804 C ARG B 36 -2.748 1.677 -4.764 1.00 0.00 C ATOM 805 O ARG B 36 -3.022 2.844 -4.564 1.00 0.00 O ATOM 806 CB ARG B 36 -0.635 0.509 -4.049 1.00 0.00 C ATOM 807 CG ARG B 36 0.043 1.774 -4.581 1.00 0.00 C ATOM 808 CD ARG B 36 1.458 1.435 -5.051 1.00 0.00 C ATOM 809 NE ARG B 36 1.280 0.866 -6.415 1.00 0.00 N ATOM 810 CZ ARG B 36 2.301 0.358 -7.049 1.00 0.00 C ATOM 811 NH1 ARG B 36 2.848 1.013 -8.036 1.00 0.00 N ATOM 812 NH2 ARG B 36 2.774 -0.805 -6.694 1.00 0.00 N ATOM 0 H ARG B 36 -2.316 -1.245 -4.175 1.00 0.00 H new ATOM 0 HA ARG B 36 -2.162 1.369 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -0.100 0.139 -3.174 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -0.598 -0.279 -4.802 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -0.536 2.190 -5.406 1.00 0.00 H new ATOM 0 HG3 ARG B 36 0.080 2.535 -3.801 1.00 0.00 H new ATOM 0 HD2 ARG B 36 2.091 2.322 -5.072 1.00 0.00 H new ATOM 0 HD3 ARG B 36 1.936 0.718 -4.383 1.00 0.00 H new ATOM 0 HE ARG B 36 0.359 0.873 -6.854 1.00 0.00 H new ATOM 0 HH11 ARG B 36 2.477 1.922 -8.312 1.00 0.00 H new ATOM 0 HH12 ARG B 36 3.646 0.616 -8.531 1.00 0.00 H new ATOM 0 HH21 ARG B 36 2.346 -1.316 -5.922 1.00 0.00 H new ATOM 0 HH22 ARG B 36 3.572 -1.204 -7.189 1.00 0.00 H new ATOM 826 N ILE B 37 -3.004 1.106 -5.909 1.00 0.00 N ATOM 827 CA ILE B 37 -3.647 1.888 -7.003 1.00 0.00 C ATOM 828 C ILE B 37 -4.802 2.722 -6.442 1.00 0.00 C ATOM 829 O ILE B 37 -4.903 3.905 -6.694 1.00 0.00 O ATOM 830 CB ILE B 37 -4.169 0.841 -7.987 1.00 0.00 C ATOM 831 CG1 ILE B 37 -2.989 0.148 -8.668 1.00 0.00 C ATOM 832 CG2 ILE B 37 -5.039 1.525 -9.043 1.00 0.00 C ATOM 833 CD1 ILE B 37 -3.511 -0.913 -9.640 1.00 0.00 C ATOM 0 H ILE B 37 -2.796 0.133 -6.134 1.00 0.00 H new ATOM 0 HA ILE B 37 -2.954 2.581 -7.479 1.00 0.00 H new ATOM 0 HB ILE B 37 -4.763 0.101 -7.450 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -2.383 0.880 -9.203 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -2.344 -0.314 -7.920 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -5.412 0.780 -9.745 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -5.880 2.019 -8.557 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -4.445 2.265 -9.580 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -2.669 -1.407 -10.126 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -4.098 -1.650 -9.093 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -4.138 -0.438 -10.395 1.00 0.00 H new ATOM 845 N ALA B 38 -5.672 2.115 -5.683 1.00 0.00 N ATOM 846 CA ALA B 38 -6.816 2.877 -5.107 1.00 0.00 C ATOM 847 C ALA B 38 -6.330 4.215 -4.544 1.00 0.00 C ATOM 848 O ALA B 38 -6.762 5.271 -4.962 1.00 0.00 O ATOM 849 CB ALA B 38 -7.360 1.990 -3.986 1.00 0.00 C ATOM 0 H ALA B 38 -5.641 1.126 -5.437 1.00 0.00 H new ATOM 0 HA ALA B 38 -7.578 3.104 -5.853 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -8.208 2.483 -3.511 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -7.682 1.035 -4.401 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -6.578 1.819 -3.246 1.00 0.00 H new ATOM 855 N TYR B 39 -5.431 4.178 -3.598 1.00 0.00 N ATOM 856 CA TYR B 39 -4.914 5.447 -3.008 1.00 0.00 C ATOM 857 C TYR B 39 -4.328 6.340 -4.105 1.00 0.00 C ATOM 858 O TYR B 39 -4.788 7.440 -4.335 1.00 0.00 O ATOM 859 CB TYR B 39 -3.825 5.011 -2.028 1.00 0.00 C ATOM 860 CG TYR B 39 -3.393 6.193 -1.194 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.571 7.180 -1.749 1.00 0.00 C ATOM 862 CD2 TYR B 39 -3.814 6.301 0.137 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.171 8.276 -0.975 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.413 7.395 0.912 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.591 8.383 0.356 1.00 0.00 C ATOM 866 OH TYR B 39 -2.196 9.462 1.120 1.00 0.00 O ATOM 0 H TYR B 39 -5.032 3.324 -3.208 1.00 0.00 H new ATOM 0 HA TYR B 39 -5.697 6.025 -2.516 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.199 4.215 -1.384 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -2.972 4.606 -2.573 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.245 7.096 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -4.449 5.540 0.566 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.539 9.039 -1.405 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -3.737 7.477 1.939 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.576 9.382 2.020 1.00 0.00 H new ATOM 876 N ALA B 40 -3.315 5.874 -4.782 1.00 0.00 N ATOM 877 CA ALA B 40 -2.698 6.696 -5.864 1.00 0.00 C ATOM 878 C ALA B 40 -3.727 6.995 -6.959 1.00 0.00 C ATOM 879 O ALA B 40 -3.516 7.837 -7.809 1.00 0.00 O ATOM 880 CB ALA B 40 -1.562 5.836 -6.417 1.00 0.00 C ATOM 0 H ALA B 40 -2.887 4.960 -4.634 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.340 7.658 -5.496 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.057 6.373 -7.220 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -0.849 5.619 -5.621 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -1.968 4.902 -6.805 1.00 0.00 H new ATOM 886 N LEU B 41 -4.839 6.310 -6.945 1.00 0.00 N ATOM 887 CA LEU B 41 -5.878 6.554 -7.985 1.00 0.00 C ATOM 888 C LEU B 41 -6.949 7.509 -7.449 1.00 0.00 C ATOM 889 O LEU B 41 -7.468 8.341 -8.166 1.00 0.00 O ATOM 890 CB LEU B 41 -6.480 5.178 -8.275 1.00 0.00 C ATOM 891 CG LEU B 41 -7.688 5.331 -9.203 1.00 0.00 C ATOM 892 CD1 LEU B 41 -7.257 5.085 -10.650 1.00 0.00 C ATOM 893 CD2 LEU B 41 -8.760 4.312 -8.812 1.00 0.00 C ATOM 0 H LEU B 41 -5.072 5.593 -6.258 1.00 0.00 H new ATOM 0 HA LEU B 41 -5.464 7.014 -8.882 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -5.733 4.533 -8.738 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -6.782 4.699 -7.344 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.091 6.340 -9.111 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -8.118 5.194 -11.310 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -6.491 5.809 -10.930 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -6.854 4.076 -10.743 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -9.621 4.419 -9.471 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -8.355 3.304 -8.905 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -9.068 4.486 -7.781 1.00 0.00 H new ATOM 905 N LYS B 42 -7.282 7.397 -6.192 1.00 0.00 N ATOM 906 CA LYS B 42 -8.318 8.299 -5.612 1.00 0.00 C ATOM 907 C LYS B 42 -7.712 9.670 -5.297 1.00 0.00 C ATOM 908 O LYS B 42 -8.416 10.631 -5.059 1.00 0.00 O ATOM 909 CB LYS B 42 -8.772 7.608 -4.325 1.00 0.00 C ATOM 910 CG LYS B 42 -9.590 6.363 -4.674 1.00 0.00 C ATOM 911 CD LYS B 42 -9.928 5.602 -3.390 1.00 0.00 C ATOM 912 CE LYS B 42 -10.960 4.514 -3.699 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.313 3.938 -2.371 1.00 0.00 N ATOM 0 H LYS B 42 -6.882 6.721 -5.542 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.147 8.468 -6.299 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -7.906 7.330 -3.724 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -9.371 8.293 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.505 6.649 -5.192 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -9.027 5.722 -5.352 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.026 5.155 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -10.321 6.289 -2.640 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.837 4.930 -4.196 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -10.548 3.754 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.017 3.183 -2.496 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -10.460 3.545 -1.925 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -11.709 4.683 -1.763 1.00 0.00 H new ATOM 927 N ASN B 43 -6.411 9.767 -5.293 1.00 0.00 N ATOM 928 CA ASN B 43 -5.762 11.076 -4.993 1.00 0.00 C ATOM 929 C ASN B 43 -5.583 11.887 -6.279 1.00 0.00 C ATOM 930 O ASN B 43 -5.209 13.043 -6.248 1.00 0.00 O ATOM 931 CB ASN B 43 -4.404 10.717 -4.393 1.00 0.00 C ATOM 932 CG ASN B 43 -4.550 10.513 -2.884 1.00 0.00 C ATOM 933 OD1 ASN B 43 -3.618 10.734 -2.136 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.689 10.098 -2.401 1.00 0.00 N ATOM 0 H ASN B 43 -5.769 8.998 -5.484 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.359 11.686 -4.315 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.018 9.810 -4.858 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -3.684 11.510 -4.595 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.797 9.959 -1.396 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -6.472 9.912 -3.028 1.00 0.00 H new