USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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 34:sc= 0.411 USER MOD Single : B 35 LYS NZ :NH3+ 150:sc= -0.0903 (180deg=-1.11) USER MOD Single : B 39 TYR OH : rot 180:sc= 0 USER MOD Single : B 42 LYS NZ :NH3+ -141:sc= -0.0771 (180deg=-0.672) USER MOD Single : B 43 ASN : amide:sc= -0.626 K(o=-0.63,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 5.547 -13.742 -0.105 1.00 0.00 N ATOM 570 CA SER B 24 4.805 -12.831 0.814 1.00 0.00 C ATOM 571 C SER B 24 4.755 -11.417 0.230 1.00 0.00 C ATOM 572 O SER B 24 3.838 -10.661 0.486 1.00 0.00 O ATOM 573 CB SER B 24 5.605 -12.844 2.117 1.00 0.00 C ATOM 574 OG SER B 24 5.845 -14.188 2.511 1.00 0.00 O ATOM 0 HA SER B 24 3.774 -13.149 0.966 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.551 -12.319 1.981 1.00 0.00 H new ATOM 0 HB3 SER B 24 5.057 -12.317 2.898 1.00 0.00 H new ATOM 0 HG SER B 24 5.957 -14.747 1.714 1.00 0.00 H new ATOM 580 N ARG B 25 5.733 -11.052 -0.553 1.00 0.00 N ATOM 581 CA ARG B 25 5.741 -9.687 -1.153 1.00 0.00 C ATOM 582 C ARG B 25 4.809 -9.637 -2.366 1.00 0.00 C ATOM 583 O ARG B 25 4.209 -8.622 -2.658 1.00 0.00 O ATOM 584 CB ARG B 25 7.191 -9.448 -1.576 1.00 0.00 C ATOM 585 CG ARG B 25 8.053 -9.227 -0.332 1.00 0.00 C ATOM 586 CD ARG B 25 9.430 -8.708 -0.749 1.00 0.00 C ATOM 587 NE ARG B 25 10.186 -8.576 0.528 1.00 0.00 N ATOM 588 CZ ARG B 25 11.462 -8.298 0.506 1.00 0.00 C ATOM 589 NH1 ARG B 25 12.339 -9.263 0.516 1.00 0.00 N ATOM 590 NH2 ARG B 25 11.857 -7.055 0.476 1.00 0.00 N ATOM 0 H ARG B 25 6.528 -11.640 -0.804 1.00 0.00 H new ATOM 0 HA ARG B 25 5.391 -8.926 -0.455 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.562 -10.303 -2.142 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.252 -8.580 -2.233 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.571 -8.513 0.335 1.00 0.00 H new ATOM 0 HG3 ARG B 25 8.157 -10.160 0.222 1.00 0.00 H new ATOM 0 HD2 ARG B 25 9.924 -9.399 -1.432 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.353 -7.751 -1.265 1.00 0.00 H new ATOM 0 HE ARG B 25 9.707 -8.703 1.420 1.00 0.00 H new ATOM 0 HH11 ARG B 25 12.028 -10.234 0.541 1.00 0.00 H new ATOM 0 HH12 ARG B 25 13.336 -9.047 0.499 1.00 0.00 H new ATOM 0 HH21 ARG B 25 11.170 -6.301 0.470 1.00 0.00 H new ATOM 0 HH22 ARG B 25 12.853 -6.837 0.459 1.00 0.00 H new ATOM 604 N ASP B 26 4.683 -10.725 -3.074 1.00 0.00 N ATOM 605 CA ASP B 26 3.789 -10.739 -4.266 1.00 0.00 C ATOM 606 C ASP B 26 2.338 -10.507 -3.837 1.00 0.00 C ATOM 607 O ASP B 26 1.664 -9.629 -4.341 1.00 0.00 O ATOM 608 CB ASP B 26 3.953 -12.133 -4.871 1.00 0.00 C ATOM 609 CG ASP B 26 3.485 -12.116 -6.327 1.00 0.00 C ATOM 610 OD1 ASP B 26 2.560 -11.377 -6.622 1.00 0.00 O ATOM 611 OD2 ASP B 26 4.058 -12.842 -7.122 1.00 0.00 O ATOM 0 H ASP B 26 5.160 -11.605 -2.879 1.00 0.00 H new ATOM 0 HA ASP B 26 4.040 -9.955 -4.980 1.00 0.00 H new ATOM 0 HB2 ASP B 26 4.996 -12.444 -4.817 1.00 0.00 H new ATOM 0 HB3 ASP B 26 3.374 -12.859 -4.300 1.00 0.00 H new ATOM 616 N ARG B 27 1.853 -11.282 -2.906 1.00 0.00 N ATOM 617 CA ARG B 27 0.447 -11.100 -2.445 1.00 0.00 C ATOM 618 C ARG B 27 0.194 -9.625 -2.125 1.00 0.00 C ATOM 619 O ARG B 27 -0.622 -8.976 -2.749 1.00 0.00 O ATOM 620 CB ARG B 27 0.326 -11.954 -1.183 1.00 0.00 C ATOM 621 CG ARG B 27 0.552 -13.427 -1.536 1.00 0.00 C ATOM 622 CD ARG B 27 -0.641 -13.949 -2.338 1.00 0.00 C ATOM 623 NE ARG B 27 -0.235 -15.311 -2.783 1.00 0.00 N ATOM 624 CZ ARG B 27 -0.751 -16.366 -2.213 1.00 0.00 C ATOM 625 NH1 ARG B 27 -2.030 -16.407 -1.957 1.00 0.00 N ATOM 626 NH2 ARG B 27 0.011 -17.378 -1.900 1.00 0.00 N ATOM 0 H ARG B 27 2.368 -12.032 -2.445 1.00 0.00 H new ATOM 0 HA ARG B 27 -0.281 -11.395 -3.201 1.00 0.00 H new ATOM 0 HB2 ARG B 27 1.057 -11.631 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG B 27 -0.660 -11.824 -0.737 1.00 0.00 H new ATOM 0 HG2 ARG B 27 1.469 -13.536 -2.115 1.00 0.00 H new ATOM 0 HG3 ARG B 27 0.677 -14.015 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG B 27 -1.543 -13.985 -1.727 1.00 0.00 H new ATOM 0 HD3 ARG B 27 -0.858 -13.303 -3.189 1.00 0.00 H new ATOM 0 HE ARG B 27 0.447 -15.420 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -2.625 -15.616 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -2.435 -17.231 -1.512 1.00 0.00 H new ATOM 0 HH21 ARG B 27 1.011 -17.345 -2.101 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -0.393 -18.202 -1.455 1.00 0.00 H new ATOM 640 N ARG B 28 0.893 -9.085 -1.162 1.00 0.00 N ATOM 641 CA ARG B 28 0.690 -7.650 -0.818 1.00 0.00 C ATOM 642 C ARG B 28 0.814 -6.797 -2.082 1.00 0.00 C ATOM 643 O ARG B 28 0.158 -5.787 -2.231 1.00 0.00 O ATOM 644 CB ARG B 28 1.810 -7.307 0.166 1.00 0.00 C ATOM 645 CG ARG B 28 1.668 -8.162 1.428 1.00 0.00 C ATOM 646 CD ARG B 28 0.329 -7.864 2.107 1.00 0.00 C ATOM 647 NE ARG B 28 0.376 -6.411 2.437 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.598 -5.862 3.113 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.546 -6.605 3.618 1.00 0.00 N ATOM 650 NH2 ARG B 28 -0.625 -4.568 3.283 1.00 0.00 N ATOM 0 H ARG B 28 1.592 -9.574 -0.602 1.00 0.00 H new ATOM 0 HA ARG B 28 -0.294 -7.462 -0.389 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.781 -7.484 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG B 28 1.768 -6.249 0.425 1.00 0.00 H new ATOM 0 HG2 ARG B 28 1.729 -9.219 1.171 1.00 0.00 H new ATOM 0 HG3 ARG B 28 2.489 -7.953 2.114 1.00 0.00 H new ATOM 0 HD2 ARG B 28 -0.507 -8.091 1.446 1.00 0.00 H new ATOM 0 HD3 ARG B 28 0.199 -8.468 3.005 1.00 0.00 H new ATOM 0 HE ARG B 28 1.169 -5.845 2.135 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -1.527 -7.616 3.485 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.305 -6.174 4.145 1.00 0.00 H new ATOM 0 HH21 ARG B 28 0.114 -3.986 2.888 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -1.385 -4.139 3.811 1.00 0.00 H new ATOM 664 N ARG B 29 1.652 -7.202 -2.996 1.00 0.00 N ATOM 665 CA ARG B 29 1.819 -6.420 -4.253 1.00 0.00 C ATOM 666 C ARG B 29 0.467 -6.240 -4.945 1.00 0.00 C ATOM 667 O ARG B 29 0.147 -5.175 -5.432 1.00 0.00 O ATOM 668 CB ARG B 29 2.759 -7.260 -5.118 1.00 0.00 C ATOM 669 CG ARG B 29 3.426 -6.363 -6.163 1.00 0.00 C ATOM 670 CD ARG B 29 4.098 -7.234 -7.226 1.00 0.00 C ATOM 671 NE ARG B 29 4.345 -6.313 -8.372 1.00 0.00 N ATOM 672 CZ ARG B 29 4.822 -6.781 -9.493 1.00 0.00 C ATOM 673 NH1 ARG B 29 4.080 -6.786 -10.566 1.00 0.00 N ATOM 674 NH2 ARG B 29 6.042 -7.243 -9.541 1.00 0.00 N ATOM 0 H ARG B 29 2.228 -8.041 -2.927 1.00 0.00 H new ATOM 0 HA ARG B 29 2.217 -5.422 -4.071 1.00 0.00 H new ATOM 0 HB2 ARG B 29 3.516 -7.736 -4.495 1.00 0.00 H new ATOM 0 HB3 ARG B 29 2.203 -8.058 -5.610 1.00 0.00 H new ATOM 0 HG2 ARG B 29 2.684 -5.712 -6.626 1.00 0.00 H new ATOM 0 HG3 ARG B 29 4.164 -5.717 -5.687 1.00 0.00 H new ATOM 0 HD2 ARG B 29 5.029 -7.663 -6.855 1.00 0.00 H new ATOM 0 HD3 ARG B 29 3.458 -8.066 -7.518 1.00 0.00 H new ATOM 0 HE ARG B 29 4.141 -5.318 -8.280 1.00 0.00 H new ATOM 0 HH11 ARG B 29 3.127 -6.424 -10.529 1.00 0.00 H new ATOM 0 HH12 ARG B 29 4.453 -7.152 -11.442 1.00 0.00 H new ATOM 0 HH21 ARG B 29 6.623 -7.238 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG B 29 6.415 -7.609 -10.417 1.00 0.00 H new ATOM 688 N ILE B 30 -0.331 -7.274 -4.994 1.00 0.00 N ATOM 689 CA ILE B 30 -1.659 -7.148 -5.657 1.00 0.00 C ATOM 690 C ILE B 30 -2.746 -6.846 -4.624 1.00 0.00 C ATOM 691 O ILE B 30 -3.532 -5.937 -4.793 1.00 0.00 O ATOM 692 CB ILE B 30 -1.920 -8.495 -6.319 1.00 0.00 C ATOM 693 CG1 ILE B 30 -0.777 -8.824 -7.281 1.00 0.00 C ATOM 694 CG2 ILE B 30 -3.234 -8.411 -7.092 1.00 0.00 C ATOM 695 CD1 ILE B 30 -0.978 -10.230 -7.848 1.00 0.00 C ATOM 0 H ILE B 30 -0.121 -8.194 -4.606 1.00 0.00 H new ATOM 0 HA ILE B 30 -1.669 -6.333 -6.381 1.00 0.00 H new ATOM 0 HB ILE B 30 -1.983 -9.277 -5.562 1.00 0.00 H new ATOM 0 HG12 ILE B 30 -0.747 -8.095 -8.090 1.00 0.00 H new ATOM 0 HG13 ILE B 30 0.179 -8.763 -6.761 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -3.435 -9.369 -7.572 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -4.046 -8.172 -6.405 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -3.160 -7.633 -7.851 1.00 0.00 H new ATOM 0 HD11 ILE B 30 -0.164 -10.466 -8.534 1.00 0.00 H new ATOM 0 HD12 ILE B 30 -0.986 -10.953 -7.033 1.00 0.00 H new ATOM 0 HD13 ILE B 30 -1.927 -10.275 -8.382 1.00 0.00 H new ATOM 707 N ALA B 31 -2.802 -7.586 -3.550 1.00 0.00 N ATOM 708 CA ALA B 31 -3.846 -7.293 -2.528 1.00 0.00 C ATOM 709 C ALA B 31 -3.846 -5.791 -2.269 1.00 0.00 C ATOM 710 O ALA B 31 -4.850 -5.199 -1.925 1.00 0.00 O ATOM 711 CB ALA B 31 -3.426 -8.069 -1.278 1.00 0.00 C ATOM 0 H ALA B 31 -2.182 -8.367 -3.338 1.00 0.00 H new ATOM 0 HA ALA B 31 -4.850 -7.583 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -4.152 -7.899 -0.483 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -3.383 -9.134 -1.508 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.444 -7.728 -0.951 1.00 0.00 H new ATOM 717 N ARG B 32 -2.717 -5.169 -2.474 1.00 0.00 N ATOM 718 CA ARG B 32 -2.624 -3.699 -2.291 1.00 0.00 C ATOM 719 C ARG B 32 -2.971 -3.031 -3.622 1.00 0.00 C ATOM 720 O ARG B 32 -3.535 -1.956 -3.667 1.00 0.00 O ATOM 721 CB ARG B 32 -1.169 -3.442 -1.907 1.00 0.00 C ATOM 722 CG ARG B 32 -0.873 -4.124 -0.569 1.00 0.00 C ATOM 723 CD ARG B 32 -1.755 -3.513 0.521 1.00 0.00 C ATOM 724 NE ARG B 32 -2.931 -4.424 0.617 1.00 0.00 N ATOM 725 CZ ARG B 32 -3.786 -4.289 1.595 1.00 0.00 C ATOM 726 NH1 ARG B 32 -3.533 -3.466 2.577 1.00 0.00 N ATOM 727 NH2 ARG B 32 -4.894 -4.979 1.592 1.00 0.00 N ATOM 0 H ARG B 32 -1.850 -5.623 -2.763 1.00 0.00 H new ATOM 0 HA ARG B 32 -3.302 -3.306 -1.533 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.503 -3.826 -2.680 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.984 -2.370 -1.831 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -1.060 -5.195 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.179 -4.002 -0.311 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -1.224 -3.452 1.471 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -2.060 -2.500 0.261 1.00 0.00 H new ATOM 0 HE ARG B 32 -3.068 -5.154 -0.082 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.667 -2.928 2.581 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -4.202 -3.362 3.340 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.092 -5.623 0.826 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -5.562 -4.874 2.355 1.00 0.00 H new ATOM 741 N TRP B 33 -2.660 -3.688 -4.711 1.00 0.00 N ATOM 742 CA TRP B 33 -2.996 -3.124 -6.048 1.00 0.00 C ATOM 743 C TRP B 33 -4.478 -2.761 -6.065 1.00 0.00 C ATOM 744 O TRP B 33 -4.926 -1.937 -6.837 1.00 0.00 O ATOM 745 CB TRP B 33 -2.712 -4.259 -7.042 1.00 0.00 C ATOM 746 CG TRP B 33 -3.388 -3.966 -8.342 1.00 0.00 C ATOM 747 CD1 TRP B 33 -3.023 -2.985 -9.183 1.00 0.00 C ATOM 748 CD2 TRP B 33 -4.531 -4.630 -8.957 1.00 0.00 C ATOM 749 NE1 TRP B 33 -3.863 -2.994 -10.282 1.00 0.00 N ATOM 750 CE2 TRP B 33 -4.811 -3.991 -10.188 1.00 0.00 C ATOM 751 CE3 TRP B 33 -5.344 -5.710 -8.573 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -5.858 -4.409 -11.010 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -6.400 -6.133 -9.397 1.00 0.00 C ATOM 754 CH2 TRP B 33 -6.656 -5.482 -10.612 1.00 0.00 C ATOM 0 H TRP B 33 -2.187 -4.592 -4.729 1.00 0.00 H new ATOM 0 HA TRP B 33 -2.425 -2.228 -6.291 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -1.638 -4.363 -7.194 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -3.070 -5.207 -6.640 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -2.204 -2.298 -9.026 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -3.790 -2.344 -11.065 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -5.156 -6.218 -7.639 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -6.049 -3.906 -11.947 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -7.018 -6.965 -9.093 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -7.471 -5.811 -11.240 1.00 0.00 H new ATOM 765 N GLU B 34 -5.235 -3.383 -5.208 1.00 0.00 N ATOM 766 CA GLU B 34 -6.692 -3.104 -5.141 1.00 0.00 C ATOM 767 C GLU B 34 -6.979 -2.140 -3.990 1.00 0.00 C ATOM 768 O GLU B 34 -7.986 -1.461 -3.967 1.00 0.00 O ATOM 769 CB GLU B 34 -7.320 -4.473 -4.894 1.00 0.00 C ATOM 770 CG GLU B 34 -6.881 -5.417 -6.013 1.00 0.00 C ATOM 771 CD GLU B 34 -6.706 -6.830 -5.451 1.00 0.00 C ATOM 772 OE1 GLU B 34 -6.137 -6.953 -4.379 1.00 0.00 O ATOM 773 OE2 GLU B 34 -7.144 -7.764 -6.103 1.00 0.00 O ATOM 0 H GLU B 34 -4.901 -4.081 -4.544 1.00 0.00 H new ATOM 0 HA GLU B 34 -7.087 -2.634 -6.041 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -7.009 -4.863 -3.925 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -8.407 -4.393 -4.871 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -7.623 -5.421 -6.811 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -5.945 -5.070 -6.450 1.00 0.00 H new ATOM 780 N LYS B 35 -6.085 -2.065 -3.043 1.00 0.00 N ATOM 781 CA LYS B 35 -6.283 -1.132 -1.900 1.00 0.00 C ATOM 782 C LYS B 35 -5.553 0.180 -2.190 1.00 0.00 C ATOM 783 O LYS B 35 -5.802 1.196 -1.571 1.00 0.00 O ATOM 784 CB LYS B 35 -5.666 -1.841 -0.693 1.00 0.00 C ATOM 785 CG LYS B 35 -5.775 -0.941 0.540 1.00 0.00 C ATOM 786 CD LYS B 35 -7.239 -0.851 0.979 1.00 0.00 C ATOM 787 CE LYS B 35 -7.683 -2.198 1.554 1.00 0.00 C ATOM 788 NZ LYS B 35 -6.931 -2.335 2.833 1.00 0.00 N ATOM 0 H LYS B 35 -5.224 -2.611 -3.012 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.332 -0.892 -1.726 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -6.178 -2.786 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -4.621 -2.078 -0.892 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.165 -1.341 1.350 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.391 0.053 0.313 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -7.358 -0.067 1.727 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -7.868 -0.580 0.131 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -8.759 -2.219 1.724 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -7.452 -3.015 0.870 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -7.490 -2.897 3.506 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -6.024 -2.812 2.653 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -6.753 -1.392 3.234 1.00 0.00 H new ATOM 802 N ARG B 36 -4.653 0.161 -3.137 1.00 0.00 N ATOM 803 CA ARG B 36 -3.902 1.400 -3.485 1.00 0.00 C ATOM 804 C ARG B 36 -4.727 2.261 -4.441 1.00 0.00 C ATOM 805 O ARG B 36 -4.829 3.460 -4.277 1.00 0.00 O ATOM 806 CB ARG B 36 -2.623 0.912 -4.168 1.00 0.00 C ATOM 807 CG ARG B 36 -1.778 2.115 -4.587 1.00 0.00 C ATOM 808 CD ARG B 36 -0.493 1.628 -5.259 1.00 0.00 C ATOM 809 NE ARG B 36 0.229 2.872 -5.648 1.00 0.00 N ATOM 810 CZ ARG B 36 0.297 3.222 -6.904 1.00 0.00 C ATOM 811 NH1 ARG B 36 -0.557 4.082 -7.387 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.217 2.711 -7.674 1.00 0.00 N ATOM 0 H ARG B 36 -4.406 -0.663 -3.686 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.685 2.013 -2.610 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -2.056 0.275 -3.489 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.872 0.307 -5.040 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.342 2.748 -5.272 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.537 2.724 -3.716 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.104 1.021 -4.578 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -0.712 1.009 -6.129 1.00 0.00 H new ATOM 0 HE ARG B 36 0.670 3.450 -4.933 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -1.277 4.480 -6.784 1.00 0.00 H new ATOM 0 HH12 ARG B 36 -0.505 4.356 -8.368 1.00 0.00 H new ATOM 0 HH21 ARG B 36 1.883 2.038 -7.295 1.00 0.00 H new ATOM 0 HH22 ARG B 36 1.270 2.984 -8.655 1.00 0.00 H new ATOM 826 N ILE B 37 -5.323 1.660 -5.434 1.00 0.00 N ATOM 827 CA ILE B 37 -6.146 2.454 -6.386 1.00 0.00 C ATOM 828 C ILE B 37 -7.030 3.429 -5.608 1.00 0.00 C ATOM 829 O ILE B 37 -7.060 4.609 -5.884 1.00 0.00 O ATOM 830 CB ILE B 37 -7.000 1.426 -7.130 1.00 0.00 C ATOM 831 CG1 ILE B 37 -6.092 0.510 -7.954 1.00 0.00 C ATOM 832 CG2 ILE B 37 -7.974 2.151 -8.060 1.00 0.00 C ATOM 833 CD1 ILE B 37 -6.935 -0.592 -8.601 1.00 0.00 C ATOM 0 H ILE B 37 -5.276 0.659 -5.626 1.00 0.00 H new ATOM 0 HA ILE B 37 -5.540 3.044 -7.074 1.00 0.00 H new ATOM 0 HB ILE B 37 -7.561 0.829 -6.411 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -5.576 1.086 -8.722 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -5.325 0.070 -7.316 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -8.583 1.419 -8.591 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -8.620 2.804 -7.473 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -7.414 2.747 -8.780 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -6.290 -1.246 -9.188 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -7.431 -1.174 -7.824 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -7.685 -0.142 -9.252 1.00 0.00 H new ATOM 845 N ALA B 38 -7.744 2.944 -4.630 1.00 0.00 N ATOM 846 CA ALA B 38 -8.620 3.847 -3.829 1.00 0.00 C ATOM 847 C ALA B 38 -7.826 5.069 -3.355 1.00 0.00 C ATOM 848 O ALA B 38 -8.300 6.185 -3.407 1.00 0.00 O ATOM 849 CB ALA B 38 -9.069 3.006 -2.635 1.00 0.00 C ATOM 0 H ALA B 38 -7.759 1.963 -4.351 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.466 4.221 -4.406 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.720 3.601 -1.995 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.612 2.130 -2.990 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -8.196 2.685 -2.067 1.00 0.00 H new ATOM 855 N TYR B 39 -6.623 4.865 -2.894 1.00 0.00 N ATOM 856 CA TYR B 39 -5.800 6.015 -2.416 1.00 0.00 C ATOM 857 C TYR B 39 -5.288 6.836 -3.604 1.00 0.00 C ATOM 858 O TYR B 39 -5.518 8.025 -3.696 1.00 0.00 O ATOM 859 CB TYR B 39 -4.631 5.380 -1.666 1.00 0.00 C ATOM 860 CG TYR B 39 -3.884 6.449 -0.904 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.865 7.172 -1.534 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.212 6.716 0.430 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.172 8.163 -0.830 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.518 7.707 1.135 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.498 8.430 0.505 1.00 0.00 C ATOM 866 OH TYR B 39 -1.815 9.408 1.200 1.00 0.00 O ATOM 0 H TYR B 39 -6.173 3.952 -2.827 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.373 6.694 -1.785 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.997 4.617 -0.979 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.961 4.883 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.613 6.965 -2.564 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -4.999 6.158 0.915 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.386 8.722 -1.316 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -3.770 7.914 2.165 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.166 9.466 2.113 1.00 0.00 H new ATOM 876 N ALA B 40 -4.586 6.209 -4.507 1.00 0.00 N ATOM 877 CA ALA B 40 -4.046 6.949 -5.686 1.00 0.00 C ATOM 878 C ALA B 40 -5.182 7.435 -6.594 1.00 0.00 C ATOM 879 O ALA B 40 -5.012 8.349 -7.375 1.00 0.00 O ATOM 880 CB ALA B 40 -3.171 5.934 -6.420 1.00 0.00 C ATOM 0 H ALA B 40 -4.362 5.214 -4.481 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.488 7.837 -5.388 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.735 6.401 -7.303 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.374 5.594 -5.758 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.779 5.082 -6.723 1.00 0.00 H new ATOM 886 N LEU B 41 -6.338 6.835 -6.499 1.00 0.00 N ATOM 887 CA LEU B 41 -7.474 7.274 -7.361 1.00 0.00 C ATOM 888 C LEU B 41 -8.333 8.297 -6.615 1.00 0.00 C ATOM 889 O LEU B 41 -8.846 9.233 -7.196 1.00 0.00 O ATOM 890 CB LEU B 41 -8.280 6.004 -7.645 1.00 0.00 C ATOM 891 CG LEU B 41 -9.376 6.315 -8.667 1.00 0.00 C ATOM 892 CD1 LEU B 41 -9.045 5.632 -9.995 1.00 0.00 C ATOM 893 CD2 LEU B 41 -10.719 5.798 -8.148 1.00 0.00 C ATOM 0 H LEU B 41 -6.545 6.063 -5.865 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.133 7.750 -8.280 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -7.624 5.221 -8.026 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.723 5.628 -6.723 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.436 7.393 -8.818 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -9.826 5.854 -10.723 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -8.088 6.001 -10.365 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -8.985 4.554 -9.845 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -11.500 6.019 -8.876 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -10.660 4.720 -7.996 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -10.956 6.286 -7.202 1.00 0.00 H new ATOM 905 N LYS B 42 -8.494 8.125 -5.333 1.00 0.00 N ATOM 906 CA LYS B 42 -9.319 9.087 -4.548 1.00 0.00 C ATOM 907 C LYS B 42 -8.504 10.341 -4.226 1.00 0.00 C ATOM 908 O LYS B 42 -9.028 11.330 -3.751 1.00 0.00 O ATOM 909 CB LYS B 42 -9.684 8.342 -3.264 1.00 0.00 C ATOM 910 CG LYS B 42 -10.599 9.220 -2.408 1.00 0.00 C ATOM 911 CD LYS B 42 -10.646 8.668 -0.982 1.00 0.00 C ATOM 912 CE LYS B 42 -11.485 9.598 -0.104 1.00 0.00 C ATOM 913 NZ LYS B 42 -10.638 10.809 0.088 1.00 0.00 N ATOM 0 H LYS B 42 -8.090 7.359 -4.794 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.204 9.414 -5.095 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -10.184 7.404 -3.505 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.781 8.089 -2.708 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.233 10.247 -2.400 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.602 9.243 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -11.074 7.666 -0.982 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.636 8.583 -0.580 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.431 9.849 -0.585 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.727 9.129 0.850 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -10.740 11.153 1.064 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -9.642 10.568 -0.092 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -10.940 11.552 -0.574 1.00 0.00 H new ATOM 927 N ASN B 43 -7.224 10.310 -4.479 1.00 0.00 N ATOM 928 CA ASN B 43 -6.376 11.500 -4.185 1.00 0.00 C ATOM 929 C ASN B 43 -6.071 12.267 -5.475 1.00 0.00 C ATOM 930 O ASN B 43 -5.522 13.350 -5.449 1.00 0.00 O ATOM 931 CB ASN B 43 -5.092 10.929 -3.584 1.00 0.00 C ATOM 932 CG ASN B 43 -5.320 10.604 -2.107 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.174 11.188 -1.469 1.00 0.00 O ATOM 934 ND2 ASN B 43 -4.588 9.689 -1.532 1.00 0.00 N ATOM 0 H ASN B 43 -6.729 9.512 -4.877 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.867 12.201 -3.510 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.794 10.030 -4.123 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.279 11.647 -3.688 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -4.733 9.464 -0.548 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -3.871 9.199 -2.067 1.00 0.00 H new