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 -25:sc= 0.477 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=-0.00917 X(o=-0.0092,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 7.900 -13.125 0.158 1.00 0.00 N ATOM 570 CA SER B 24 6.410 -13.132 0.211 1.00 0.00 C ATOM 571 C SER B 24 5.872 -11.741 -0.122 1.00 0.00 C ATOM 572 O SER B 24 4.708 -11.570 -0.425 1.00 0.00 O ATOM 573 CB SER B 24 6.065 -13.512 1.651 1.00 0.00 C ATOM 574 OG SER B 24 6.824 -12.714 2.546 1.00 0.00 O ATOM 0 HA SER B 24 5.971 -13.826 -0.506 1.00 0.00 H new ATOM 0 HB2 SER B 24 5.000 -13.367 1.831 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.276 -14.568 1.820 1.00 0.00 H new ATOM 0 HG SER B 24 7.642 -12.411 2.100 1.00 0.00 H new ATOM 580 N ARG B 25 6.712 -10.744 -0.068 1.00 0.00 N ATOM 581 CA ARG B 25 6.252 -9.364 -0.382 1.00 0.00 C ATOM 582 C ARG B 25 5.913 -9.248 -1.870 1.00 0.00 C ATOM 583 O ARG B 25 4.917 -8.664 -2.243 1.00 0.00 O ATOM 584 CB ARG B 25 7.435 -8.462 -0.032 1.00 0.00 C ATOM 585 CG ARG B 25 7.530 -8.312 1.488 1.00 0.00 C ATOM 586 CD ARG B 25 8.635 -7.313 1.833 1.00 0.00 C ATOM 587 NE ARG B 25 9.900 -7.985 1.421 1.00 0.00 N ATOM 588 CZ ARG B 25 11.023 -7.321 1.423 1.00 0.00 C ATOM 589 NH1 ARG B 25 11.030 -6.050 1.129 1.00 0.00 N ATOM 590 NH2 ARG B 25 12.139 -7.928 1.719 1.00 0.00 N ATOM 0 H ARG B 25 7.698 -10.827 0.180 1.00 0.00 H new ATOM 0 HA ARG B 25 5.354 -9.092 0.173 1.00 0.00 H new ATOM 0 HB2 ARG B 25 8.359 -8.887 -0.425 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.311 -7.484 -0.498 1.00 0.00 H new ATOM 0 HG2 ARG B 25 6.577 -7.970 1.891 1.00 0.00 H new ATOM 0 HG3 ARG B 25 7.742 -9.278 1.947 1.00 0.00 H new ATOM 0 HD2 ARG B 25 8.496 -6.371 1.302 1.00 0.00 H new ATOM 0 HD3 ARG B 25 8.639 -7.081 2.898 1.00 0.00 H new ATOM 0 HE ARG B 25 9.888 -8.965 1.137 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.157 -5.575 0.898 1.00 0.00 H new ATOM 0 HH12 ARG B 25 11.908 -5.531 1.131 1.00 0.00 H new ATOM 0 HH21 ARG B 25 12.134 -8.922 1.949 1.00 0.00 H new ATOM 0 HH22 ARG B 25 13.017 -7.409 1.721 1.00 0.00 H new ATOM 604 N ASP B 26 6.733 -9.798 -2.722 1.00 0.00 N ATOM 605 CA ASP B 26 6.458 -9.716 -4.186 1.00 0.00 C ATOM 606 C ASP B 26 5.049 -10.230 -4.498 1.00 0.00 C ATOM 607 O ASP B 26 4.210 -9.504 -4.994 1.00 0.00 O ATOM 608 CB ASP B 26 7.511 -10.613 -4.837 1.00 0.00 C ATOM 609 CG ASP B 26 7.555 -10.340 -6.341 1.00 0.00 C ATOM 610 OD1 ASP B 26 6.610 -9.756 -6.845 1.00 0.00 O ATOM 611 OD2 ASP B 26 8.533 -10.719 -6.964 1.00 0.00 O ATOM 0 H ASP B 26 7.583 -10.302 -2.468 1.00 0.00 H new ATOM 0 HA ASP B 26 6.507 -8.691 -4.555 1.00 0.00 H new ATOM 0 HB2 ASP B 26 8.489 -10.424 -4.394 1.00 0.00 H new ATOM 0 HB3 ASP B 26 7.275 -11.661 -4.654 1.00 0.00 H new ATOM 616 N ARG B 27 4.785 -11.476 -4.219 1.00 0.00 N ATOM 617 CA ARG B 27 3.431 -12.031 -4.505 1.00 0.00 C ATOM 618 C ARG B 27 2.349 -11.147 -3.879 1.00 0.00 C ATOM 619 O ARG B 27 1.438 -10.698 -4.546 1.00 0.00 O ATOM 620 CB ARG B 27 3.428 -13.418 -3.862 1.00 0.00 C ATOM 621 CG ARG B 27 2.136 -14.150 -4.231 1.00 0.00 C ATOM 622 CD ARG B 27 2.212 -15.598 -3.744 1.00 0.00 C ATOM 623 NE ARG B 27 3.331 -16.203 -4.519 1.00 0.00 N ATOM 624 CZ ARG B 27 3.499 -17.497 -4.521 1.00 0.00 C ATOM 625 NH1 ARG B 27 2.938 -18.225 -5.447 1.00 0.00 N ATOM 626 NH2 ARG B 27 4.228 -18.062 -3.598 1.00 0.00 N ATOM 0 H ARG B 27 5.446 -12.134 -3.806 1.00 0.00 H new ATOM 0 HA ARG B 27 3.222 -12.075 -5.574 1.00 0.00 H new ATOM 0 HB2 ARG B 27 4.292 -13.990 -4.202 1.00 0.00 H new ATOM 0 HB3 ARG B 27 3.511 -13.328 -2.779 1.00 0.00 H new ATOM 0 HG2 ARG B 27 1.280 -13.648 -3.780 1.00 0.00 H new ATOM 0 HG3 ARG B 27 1.988 -14.126 -5.311 1.00 0.00 H new ATOM 0 HD2 ARG B 27 2.403 -15.645 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG B 27 1.275 -16.126 -3.925 1.00 0.00 H new ATOM 0 HE ARG B 27 3.966 -15.606 -5.048 1.00 0.00 H new ATOM 0 HH11 ARG B 27 2.369 -17.783 -6.169 1.00 0.00 H new ATOM 0 HH12 ARG B 27 3.069 -19.237 -5.449 1.00 0.00 H new ATOM 0 HH21 ARG B 27 4.667 -17.492 -2.875 1.00 0.00 H new ATOM 0 HH22 ARG B 27 4.359 -19.074 -3.600 1.00 0.00 H new ATOM 640 N ARG B 28 2.441 -10.894 -2.601 1.00 0.00 N ATOM 641 CA ARG B 28 1.415 -10.039 -1.935 1.00 0.00 C ATOM 642 C ARG B 28 1.542 -8.589 -2.411 1.00 0.00 C ATOM 643 O ARG B 28 0.637 -7.793 -2.254 1.00 0.00 O ATOM 644 CB ARG B 28 1.727 -10.141 -0.440 1.00 0.00 C ATOM 645 CG ARG B 28 0.836 -9.170 0.337 1.00 0.00 C ATOM 646 CD ARG B 28 1.451 -8.900 1.712 1.00 0.00 C ATOM 647 NE ARG B 28 1.453 -7.415 1.846 1.00 0.00 N ATOM 648 CZ ARG B 28 2.517 -6.734 1.517 1.00 0.00 C ATOM 649 NH1 ARG B 28 2.517 -6.008 0.432 1.00 0.00 N ATOM 650 NH2 ARG B 28 3.579 -6.777 2.274 1.00 0.00 N ATOM 0 H ARG B 28 3.180 -11.241 -1.990 1.00 0.00 H new ATOM 0 HA ARG B 28 0.399 -10.360 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.561 -11.161 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.777 -9.910 -0.261 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.730 -8.236 -0.215 1.00 0.00 H new ATOM 0 HG3 ARG B 28 -0.164 -9.589 0.450 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.867 -9.367 2.505 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.461 -9.304 1.779 1.00 0.00 H new ATOM 0 HE ARG B 28 0.625 -6.932 2.194 1.00 0.00 H new ATOM 0 HH11 ARG B 28 1.686 -5.973 -0.158 1.00 0.00 H new ATOM 0 HH12 ARG B 28 3.348 -5.476 0.175 1.00 0.00 H new ATOM 0 HH21 ARG B 28 3.578 -7.343 3.123 1.00 0.00 H new ATOM 0 HH22 ARG B 28 4.410 -6.245 2.017 1.00 0.00 H new ATOM 664 N ARG B 29 2.657 -8.238 -2.989 1.00 0.00 N ATOM 665 CA ARG B 29 2.837 -6.837 -3.468 1.00 0.00 C ATOM 666 C ARG B 29 2.006 -6.594 -4.728 1.00 0.00 C ATOM 667 O ARG B 29 1.618 -5.479 -5.017 1.00 0.00 O ATOM 668 CB ARG B 29 4.329 -6.706 -3.780 1.00 0.00 C ATOM 669 CG ARG B 29 4.571 -5.437 -4.599 1.00 0.00 C ATOM 670 CD ARG B 29 6.075 -5.190 -4.724 1.00 0.00 C ATOM 671 NE ARG B 29 6.455 -4.497 -3.460 1.00 0.00 N ATOM 672 CZ ARG B 29 7.687 -4.108 -3.274 1.00 0.00 C ATOM 673 NH1 ARG B 29 8.408 -3.719 -4.289 1.00 0.00 N ATOM 674 NH2 ARG B 29 8.196 -4.107 -2.072 1.00 0.00 N ATOM 0 H ARG B 29 3.450 -8.858 -3.151 1.00 0.00 H new ATOM 0 HA ARG B 29 2.511 -6.108 -2.726 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.903 -6.669 -2.854 1.00 0.00 H new ATOM 0 HB3 ARG B 29 4.673 -7.580 -4.333 1.00 0.00 H new ATOM 0 HG2 ARG B 29 4.125 -5.539 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG B 29 4.090 -4.584 -4.119 1.00 0.00 H new ATOM 0 HD2 ARG B 29 6.621 -6.126 -4.841 1.00 0.00 H new ATOM 0 HD3 ARG B 29 6.304 -4.576 -5.595 1.00 0.00 H new ATOM 0 HE ARG B 29 5.752 -4.327 -2.741 1.00 0.00 H new ATOM 0 HH11 ARG B 29 8.009 -3.719 -5.228 1.00 0.00 H new ATOM 0 HH12 ARG B 29 9.371 -3.415 -4.144 1.00 0.00 H new ATOM 0 HH21 ARG B 29 7.631 -4.410 -1.279 1.00 0.00 H new ATOM 0 HH22 ARG B 29 9.159 -3.803 -1.926 1.00 0.00 H new ATOM 688 N ILE B 30 1.726 -7.621 -5.486 1.00 0.00 N ATOM 689 CA ILE B 30 0.919 -7.418 -6.722 1.00 0.00 C ATOM 690 C ILE B 30 -0.564 -7.296 -6.377 1.00 0.00 C ATOM 691 O ILE B 30 -1.218 -6.360 -6.773 1.00 0.00 O ATOM 692 CB ILE B 30 1.161 -8.643 -7.592 1.00 0.00 C ATOM 693 CG1 ILE B 30 2.665 -8.834 -7.807 1.00 0.00 C ATOM 694 CG2 ILE B 30 0.470 -8.422 -8.937 1.00 0.00 C ATOM 695 CD1 ILE B 30 2.929 -10.246 -8.335 1.00 0.00 C ATOM 0 H ILE B 30 2.018 -8.581 -5.305 1.00 0.00 H new ATOM 0 HA ILE B 30 1.207 -6.501 -7.237 1.00 0.00 H new ATOM 0 HB ILE B 30 0.760 -9.533 -7.107 1.00 0.00 H new ATOM 0 HG12 ILE B 30 3.039 -8.094 -8.514 1.00 0.00 H new ATOM 0 HG13 ILE B 30 3.200 -8.679 -6.870 1.00 0.00 H new ATOM 0 HG21 ILE B 30 0.632 -9.290 -9.576 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -0.599 -8.283 -8.778 1.00 0.00 H new ATOM 0 HG23 ILE B 30 0.884 -7.536 -9.417 1.00 0.00 H new ATOM 0 HD11 ILE B 30 3.999 -10.383 -8.488 1.00 0.00 H new ATOM 0 HD12 ILE B 30 2.570 -10.978 -7.612 1.00 0.00 H new ATOM 0 HD13 ILE B 30 2.406 -10.384 -9.281 1.00 0.00 H new ATOM 707 N ALA B 31 -1.110 -8.221 -5.640 1.00 0.00 N ATOM 708 CA ALA B 31 -2.552 -8.095 -5.291 1.00 0.00 C ATOM 709 C ALA B 31 -2.793 -6.679 -4.772 1.00 0.00 C ATOM 710 O ALA B 31 -3.873 -6.134 -4.878 1.00 0.00 O ATOM 711 CB ALA B 31 -2.802 -9.132 -4.197 1.00 0.00 C ATOM 0 H ALA B 31 -0.633 -9.043 -5.270 1.00 0.00 H new ATOM 0 HA ALA B 31 -3.218 -8.264 -6.137 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.848 -9.094 -3.892 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.571 -10.127 -4.579 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.166 -8.916 -3.339 1.00 0.00 H new ATOM 717 N ARG B 32 -1.768 -6.074 -4.235 1.00 0.00 N ATOM 718 CA ARG B 32 -1.892 -4.680 -3.732 1.00 0.00 C ATOM 719 C ARG B 32 -1.916 -3.731 -4.931 1.00 0.00 C ATOM 720 O ARG B 32 -2.539 -2.689 -4.911 1.00 0.00 O ATOM 721 CB ARG B 32 -0.639 -4.462 -2.883 1.00 0.00 C ATOM 722 CG ARG B 32 -0.730 -5.316 -1.617 1.00 0.00 C ATOM 723 CD ARG B 32 -1.544 -4.573 -0.556 1.00 0.00 C ATOM 724 NE ARG B 32 -2.936 -5.082 -0.716 1.00 0.00 N ATOM 725 CZ ARG B 32 -3.311 -6.164 -0.092 1.00 0.00 C ATOM 726 NH1 ARG B 32 -3.008 -6.331 1.166 1.00 0.00 N ATOM 727 NH2 ARG B 32 -3.990 -7.082 -0.726 1.00 0.00 N ATOM 0 H ARG B 32 -0.844 -6.491 -4.123 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.798 -4.502 -3.153 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.251 -4.730 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.544 -3.409 -2.619 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -1.198 -6.274 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.269 -5.532 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -1.163 -4.772 0.446 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -1.498 -3.494 -0.706 1.00 0.00 H new ATOM 0 HE ARG B 32 -3.595 -4.584 -1.314 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.477 -5.615 1.662 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.302 -7.178 1.653 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -4.227 -6.953 -1.710 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.283 -7.928 -0.238 1.00 0.00 H new ATOM 741 N TRP B 33 -1.252 -4.115 -5.989 1.00 0.00 N ATOM 742 CA TRP B 33 -1.232 -3.282 -7.224 1.00 0.00 C ATOM 743 C TRP B 33 -2.664 -2.966 -7.644 1.00 0.00 C ATOM 744 O TRP B 33 -2.922 -2.038 -8.384 1.00 0.00 O ATOM 745 CB TRP B 33 -0.565 -4.175 -8.277 1.00 0.00 C ATOM 746 CG TRP B 33 -0.540 -3.473 -9.593 1.00 0.00 C ATOM 747 CD1 TRP B 33 0.220 -2.400 -9.867 1.00 0.00 C ATOM 748 CD2 TRP B 33 -1.282 -3.776 -10.812 1.00 0.00 C ATOM 749 NE1 TRP B 33 -0.006 -2.009 -11.174 1.00 0.00 N ATOM 750 CE2 TRP B 33 -0.925 -2.827 -11.799 1.00 0.00 C ATOM 751 CE3 TRP B 33 -2.221 -4.766 -11.153 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -1.480 -2.859 -13.078 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -2.781 -4.802 -12.441 1.00 0.00 C ATOM 754 CH2 TRP B 33 -2.411 -3.849 -13.401 1.00 0.00 C ATOM 0 H TRP B 33 -0.717 -4.981 -6.049 1.00 0.00 H new ATOM 0 HA TRP B 33 -0.708 -2.336 -7.089 1.00 0.00 H new ATOM 0 HB2 TRP B 33 0.450 -4.422 -7.967 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -1.109 -5.115 -8.367 1.00 0.00 H new ATOM 0 HD1 TRP B 33 0.898 -1.920 -9.177 1.00 0.00 H new ATOM 0 HE1 TRP B 33 0.450 -1.214 -11.621 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -2.513 -5.503 -10.420 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -1.192 -2.123 -13.814 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -3.500 -5.567 -12.693 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -2.846 -3.880 -14.389 1.00 0.00 H new ATOM 765 N GLU B 34 -3.593 -3.752 -7.184 1.00 0.00 N ATOM 766 CA GLU B 34 -5.014 -3.536 -7.557 1.00 0.00 C ATOM 767 C GLU B 34 -5.828 -3.113 -6.332 1.00 0.00 C ATOM 768 O GLU B 34 -6.900 -2.556 -6.449 1.00 0.00 O ATOM 769 CB GLU B 34 -5.458 -4.899 -8.081 1.00 0.00 C ATOM 770 CG GLU B 34 -4.511 -5.320 -9.207 1.00 0.00 C ATOM 771 CD GLU B 34 -4.154 -6.800 -9.051 1.00 0.00 C ATOM 772 OE1 GLU B 34 -4.584 -7.392 -8.073 1.00 0.00 O ATOM 773 OE2 GLU B 34 -3.459 -7.315 -9.910 1.00 0.00 O ATOM 0 H GLU B 34 -3.427 -4.542 -6.560 1.00 0.00 H new ATOM 0 HA GLU B 34 -5.153 -2.744 -8.293 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -5.443 -5.636 -7.278 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -6.483 -4.848 -8.448 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -4.982 -5.149 -10.175 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -3.606 -4.713 -9.181 1.00 0.00 H new ATOM 780 N LYS B 35 -5.317 -3.359 -5.157 1.00 0.00 N ATOM 781 CA LYS B 35 -6.052 -2.955 -3.925 1.00 0.00 C ATOM 782 C LYS B 35 -5.429 -1.680 -3.354 1.00 0.00 C ATOM 783 O LYS B 35 -5.994 -1.026 -2.500 1.00 0.00 O ATOM 784 CB LYS B 35 -5.877 -4.123 -2.954 1.00 0.00 C ATOM 785 CG LYS B 35 -6.554 -5.369 -3.528 1.00 0.00 C ATOM 786 CD LYS B 35 -8.065 -5.139 -3.607 1.00 0.00 C ATOM 787 CE LYS B 35 -8.740 -6.384 -4.185 1.00 0.00 C ATOM 788 NZ LYS B 35 -10.115 -5.938 -4.546 1.00 0.00 N ATOM 0 H LYS B 35 -4.422 -3.822 -4.997 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.105 -2.746 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.817 -4.316 -2.788 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -6.311 -3.873 -1.986 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -6.157 -5.588 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -6.339 -6.234 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -8.463 -4.923 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -8.280 -4.272 -4.232 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -8.203 -6.756 -5.057 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -8.765 -7.195 -3.457 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -10.644 -6.737 -4.951 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -10.604 -5.595 -3.694 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -10.059 -5.170 -5.245 1.00 0.00 H new ATOM 802 N ARG B 36 -4.266 -1.323 -3.827 1.00 0.00 N ATOM 803 CA ARG B 36 -3.599 -0.090 -3.323 1.00 0.00 C ATOM 804 C ARG B 36 -3.873 1.076 -4.274 1.00 0.00 C ATOM 805 O ARG B 36 -4.150 2.180 -3.852 1.00 0.00 O ATOM 806 CB ARG B 36 -2.108 -0.427 -3.301 1.00 0.00 C ATOM 807 CG ARG B 36 -1.850 -1.540 -2.283 1.00 0.00 C ATOM 808 CD ARG B 36 -2.554 -1.208 -0.966 1.00 0.00 C ATOM 809 NE ARG B 36 -3.811 -2.008 -0.992 1.00 0.00 N ATOM 810 CZ ARG B 36 -4.663 -1.918 -0.008 1.00 0.00 C ATOM 811 NH1 ARG B 36 -4.686 -2.834 0.922 1.00 0.00 N ATOM 812 NH2 ARG B 36 -5.491 -0.912 0.048 1.00 0.00 N ATOM 0 H ARG B 36 -3.748 -1.834 -4.542 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.961 0.207 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.781 -0.743 -4.292 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.528 0.459 -3.042 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.213 -2.492 -2.671 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -0.779 -1.652 -2.116 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -1.935 -1.473 -0.109 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -2.766 -0.142 -0.889 1.00 0.00 H new ATOM 0 HE ARG B 36 -4.005 -2.626 -1.780 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -4.038 -3.620 0.879 1.00 0.00 H new ATOM 0 HH12 ARG B 36 -5.352 -2.763 1.691 1.00 0.00 H new ATOM 0 HH21 ARG B 36 -5.473 -0.195 -0.678 1.00 0.00 H new ATOM 0 HH22 ARG B 36 -6.157 -0.842 0.817 1.00 0.00 H new ATOM 826 N ILE B 37 -3.802 0.836 -5.556 1.00 0.00 N ATOM 827 CA ILE B 37 -4.064 1.931 -6.533 1.00 0.00 C ATOM 828 C ILE B 37 -5.282 2.740 -6.083 1.00 0.00 C ATOM 829 O ILE B 37 -5.335 3.944 -6.237 1.00 0.00 O ATOM 830 CB ILE B 37 -4.348 1.222 -7.858 1.00 0.00 C ATOM 831 CG1 ILE B 37 -3.033 0.733 -8.469 1.00 0.00 C ATOM 832 CG2 ILE B 37 -5.028 2.194 -8.825 1.00 0.00 C ATOM 833 CD1 ILE B 37 -3.313 0.072 -9.819 1.00 0.00 C ATOM 0 H ILE B 37 -3.574 -0.069 -5.968 1.00 0.00 H new ATOM 0 HA ILE B 37 -3.228 2.625 -6.619 1.00 0.00 H new ATOM 0 HB ILE B 37 -5.004 0.371 -7.678 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -2.346 1.569 -8.597 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -2.549 0.023 -7.798 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -5.230 1.687 -9.769 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -5.966 2.541 -8.392 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -4.373 3.047 -9.004 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -2.377 -0.276 -10.255 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -3.985 -0.775 -9.677 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -3.778 0.795 -10.489 1.00 0.00 H new ATOM 845 N ALA B 38 -6.258 2.083 -5.519 1.00 0.00 N ATOM 846 CA ALA B 38 -7.473 2.807 -5.048 1.00 0.00 C ATOM 847 C ALA B 38 -7.066 4.020 -4.205 1.00 0.00 C ATOM 848 O ALA B 38 -7.767 5.010 -4.145 1.00 0.00 O ATOM 849 CB ALA B 38 -8.232 1.790 -4.196 1.00 0.00 C ATOM 0 H ALA B 38 -6.267 1.075 -5.364 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.081 3.181 -5.872 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.143 2.247 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.490 0.925 -4.806 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.604 1.472 -3.363 1.00 0.00 H new ATOM 855 N TYR B 39 -5.933 3.950 -3.559 1.00 0.00 N ATOM 856 CA TYR B 39 -5.477 5.098 -2.723 1.00 0.00 C ATOM 857 C TYR B 39 -4.842 6.172 -3.609 1.00 0.00 C ATOM 858 O TYR B 39 -5.318 7.287 -3.689 1.00 0.00 O ATOM 859 CB TYR B 39 -4.434 4.507 -1.774 1.00 0.00 C ATOM 860 CG TYR B 39 -4.024 5.551 -0.763 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.974 6.432 -1.053 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.693 5.641 0.463 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.593 7.401 -0.116 1.00 0.00 C ATOM 864 CE2 TYR B 39 -4.313 6.610 1.400 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.263 7.489 1.110 1.00 0.00 C ATOM 866 OH TYR B 39 -2.888 8.444 2.033 1.00 0.00 O ATOM 0 H TYR B 39 -5.304 3.148 -3.574 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.299 5.570 -2.184 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.843 3.634 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.564 4.170 -2.337 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.458 6.364 -1.999 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.503 4.963 0.687 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.783 8.080 -0.339 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.830 6.679 2.346 1.00 0.00 H new ATOM 0 HH TYR B 39 -3.455 8.370 2.829 1.00 0.00 H new ATOM 876 N ALA B 40 -3.769 5.842 -4.274 1.00 0.00 N ATOM 877 CA ALA B 40 -3.101 6.839 -5.157 1.00 0.00 C ATOM 878 C ALA B 40 -4.079 7.340 -6.223 1.00 0.00 C ATOM 879 O ALA B 40 -3.858 8.353 -6.856 1.00 0.00 O ATOM 880 CB ALA B 40 -1.942 6.082 -5.805 1.00 0.00 C ATOM 0 H ALA B 40 -3.326 4.924 -4.244 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.757 7.714 -4.606 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.399 6.751 -6.473 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.268 5.716 -5.030 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -2.332 5.238 -6.375 1.00 0.00 H new ATOM 886 N LEU B 41 -5.160 6.636 -6.424 1.00 0.00 N ATOM 887 CA LEU B 41 -6.153 7.072 -7.448 1.00 0.00 C ATOM 888 C LEU B 41 -7.297 7.840 -6.778 1.00 0.00 C ATOM 889 O LEU B 41 -7.954 8.654 -7.395 1.00 0.00 O ATOM 890 CB LEU B 41 -6.671 5.776 -8.074 1.00 0.00 C ATOM 891 CG LEU B 41 -7.518 6.104 -9.305 1.00 0.00 C ATOM 892 CD1 LEU B 41 -8.849 6.715 -8.862 1.00 0.00 C ATOM 893 CD2 LEU B 41 -6.768 7.102 -10.190 1.00 0.00 C ATOM 0 H LEU B 41 -5.398 5.779 -5.925 1.00 0.00 H new ATOM 0 HA LEU B 41 -5.716 7.737 -8.193 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -5.834 5.136 -8.355 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.266 5.222 -7.348 1.00 0.00 H new ATOM 0 HG LEU B 41 -7.708 5.190 -9.868 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -9.452 6.949 -9.739 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -9.384 6.004 -8.233 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -8.660 7.628 -8.298 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -7.372 7.336 -11.067 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -6.577 8.016 -9.627 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -5.820 6.667 -10.507 1.00 0.00 H new ATOM 905 N LYS B 42 -7.538 7.586 -5.522 1.00 0.00 N ATOM 906 CA LYS B 42 -8.638 8.302 -4.813 1.00 0.00 C ATOM 907 C LYS B 42 -8.082 9.506 -4.049 1.00 0.00 C ATOM 908 O LYS B 42 -8.814 10.256 -3.436 1.00 0.00 O ATOM 909 CB LYS B 42 -9.220 7.273 -3.844 1.00 0.00 C ATOM 910 CG LYS B 42 -10.435 7.873 -3.134 1.00 0.00 C ATOM 911 CD LYS B 42 -10.906 6.919 -2.034 1.00 0.00 C ATOM 912 CE LYS B 42 -12.145 7.502 -1.349 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.558 6.467 -0.360 1.00 0.00 N ATOM 0 H LYS B 42 -7.021 6.914 -4.955 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.391 8.685 -5.501 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.509 6.372 -4.384 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.467 6.979 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.177 8.841 -2.705 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.239 8.045 -3.849 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -11.138 5.943 -2.459 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -10.111 6.768 -1.304 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.917 8.448 -0.859 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -12.939 7.699 -2.069 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -13.403 6.793 0.151 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -12.775 5.579 -0.857 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -11.785 6.305 0.317 1.00 0.00 H new ATOM 927 N ASN B 43 -6.791 9.697 -4.080 1.00 0.00 N ATOM 928 CA ASN B 43 -6.191 10.853 -3.353 1.00 0.00 C ATOM 929 C ASN B 43 -5.267 11.643 -4.285 1.00 0.00 C ATOM 930 O ASN B 43 -4.174 11.214 -4.601 1.00 0.00 O ATOM 931 CB ASN B 43 -5.393 10.230 -2.208 1.00 0.00 C ATOM 932 CG ASN B 43 -6.357 9.644 -1.175 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.326 10.275 -0.804 1.00 0.00 O ATOM 934 ND2 ASN B 43 -6.129 8.454 -0.689 1.00 0.00 N ATOM 0 H ASN B 43 -6.126 9.104 -4.576 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.947 11.550 -2.991 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.735 9.450 -2.591 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.757 10.983 -1.742 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.765 8.055 0.002 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.315 7.923 -1.000 1.00 0.00 H new