USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 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 : A 27 GLN : amide:sc= -0.0336 K(o=-0.034,f=-4.5!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.32) USER MOD Single : A 33 GLN :FLIP amide:sc= -7.47! C(o=-12!,f=-7.5!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 0.964 -8.486 -2.842 1.00 0.00 N ATOM 412 CA ALA A 22 1.720 -9.727 -2.809 1.00 0.00 C ATOM 413 C ALA A 22 1.185 -10.674 -3.884 1.00 0.00 C ATOM 414 O ALA A 22 1.938 -11.470 -4.444 1.00 0.00 O ATOM 415 CB ALA A 22 1.643 -10.334 -1.406 1.00 0.00 C ATOM 0 HA ALA A 22 2.772 -9.542 -3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.210 -11.265 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.062 -9.634 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.602 -10.536 -1.154 1.00 0.00 H new ATOM 421 N ARG A 23 -0.109 -10.558 -4.140 1.00 0.00 N ATOM 422 CA ARG A 23 -0.753 -11.394 -5.139 1.00 0.00 C ATOM 423 C ARG A 23 -2.213 -10.974 -5.321 1.00 0.00 C ATOM 424 O ARG A 23 -3.116 -11.805 -5.241 1.00 0.00 O ATOM 425 CB ARG A 23 -0.700 -12.869 -4.738 1.00 0.00 C ATOM 426 CG ARG A 23 -1.453 -13.110 -3.428 1.00 0.00 C ATOM 427 CD ARG A 23 -2.560 -14.149 -3.615 1.00 0.00 C ATOM 428 NE ARG A 23 -1.967 -15.471 -3.921 1.00 0.00 N ATOM 429 CZ ARG A 23 -1.871 -15.987 -5.165 1.00 0.00 C ATOM 430 NH1 ARG A 23 -2.330 -15.297 -6.231 1.00 0.00 N ATOM 431 NH2 ARG A 23 -1.323 -17.177 -5.323 1.00 0.00 N ATOM 0 H ARG A 23 -0.730 -9.897 -3.673 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.215 -11.264 -6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.135 -13.480 -5.529 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.338 -13.182 -4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.757 -13.449 -2.661 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.884 -12.173 -3.075 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.166 -14.213 -2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.224 -13.843 -4.423 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.609 -16.026 -3.144 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.753 -14.378 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.253 -15.694 -7.167 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.980 -17.692 -4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.243 -17.582 -6.256 1.00 0.00 H new ATOM 444 N ASP A 24 -2.399 -9.685 -5.564 1.00 0.00 N ATOM 445 CA ASP A 24 -3.733 -9.145 -5.758 1.00 0.00 C ATOM 446 C ASP A 24 -3.758 -7.682 -5.311 1.00 0.00 C ATOM 447 O ASP A 24 -3.706 -6.775 -6.140 1.00 0.00 O ATOM 448 CB ASP A 24 -4.764 -9.911 -4.926 1.00 0.00 C ATOM 449 CG ASP A 24 -5.528 -10.998 -5.684 1.00 0.00 C ATOM 450 OD1 ASP A 24 -6.099 -10.748 -6.756 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.524 -12.159 -5.122 1.00 0.00 O ATOM 0 H ASP A 24 -1.647 -8.999 -5.631 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.982 -9.236 -6.815 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.256 -10.370 -4.078 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.483 -9.199 -4.520 1.00 0.00 H new ATOM 457 N ILE A 25 -3.836 -7.497 -4.002 1.00 0.00 N ATOM 458 CA ILE A 25 -3.866 -6.161 -3.434 1.00 0.00 C ATOM 459 C ILE A 25 -3.356 -6.210 -1.992 1.00 0.00 C ATOM 460 O ILE A 25 -2.626 -5.321 -1.558 1.00 0.00 O ATOM 461 CB ILE A 25 -5.264 -5.553 -3.571 1.00 0.00 C ATOM 462 CG1 ILE A 25 -5.488 -5.004 -4.982 1.00 0.00 C ATOM 463 CG2 ILE A 25 -5.507 -4.491 -2.497 1.00 0.00 C ATOM 464 CD1 ILE A 25 -4.334 -4.094 -5.405 1.00 0.00 C ATOM 0 H ILE A 25 -3.879 -8.252 -3.317 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.198 -5.499 -3.985 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.997 -6.344 -3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.582 -5.830 -5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.425 -4.448 -5.016 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.507 -4.075 -2.617 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.418 -4.945 -1.510 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.769 -3.696 -2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.518 -3.717 -6.411 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.258 -3.256 -4.712 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.402 -4.659 -5.394 1.00 0.00 H new ATOM 476 N ILE A 26 -3.761 -7.259 -1.292 1.00 0.00 N ATOM 477 CA ILE A 26 -3.353 -7.437 0.092 1.00 0.00 C ATOM 478 C ILE A 26 -2.883 -8.878 0.299 1.00 0.00 C ATOM 479 O ILE A 26 -3.061 -9.444 1.376 1.00 0.00 O ATOM 480 CB ILE A 26 -4.478 -7.015 1.040 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.764 -5.517 0.918 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.163 -7.423 2.480 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.249 -5.262 0.648 1.00 0.00 C ATOM 0 H ILE A 26 -4.367 -7.994 -1.656 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.509 -6.789 0.327 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.387 -7.541 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.465 -5.010 1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.166 -5.094 0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.978 -7.111 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.048 -8.506 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.238 -6.943 2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.425 -4.189 0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.539 -5.750 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.842 -5.665 1.469 1.00 0.00 H new ATOM 495 N GLN A 27 -2.289 -9.429 -0.749 1.00 0.00 N ATOM 496 CA GLN A 27 -1.791 -10.793 -0.695 1.00 0.00 C ATOM 497 C GLN A 27 -2.956 -11.780 -0.596 1.00 0.00 C ATOM 498 O GLN A 27 -2.744 -12.988 -0.511 1.00 0.00 O ATOM 499 CB GLN A 27 -0.817 -10.975 0.470 1.00 0.00 C ATOM 500 CG GLN A 27 -0.299 -12.414 0.532 1.00 0.00 C ATOM 501 CD GLN A 27 0.944 -12.511 1.419 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.026 -12.072 1.067 1.00 0.00 O ATOM 503 NE2 GLN A 27 0.729 -13.110 2.587 1.00 0.00 N ATOM 0 H GLN A 27 -2.141 -8.956 -1.640 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.246 -10.997 -1.616 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.021 -10.287 0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.314 -10.723 1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.079 -13.069 0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.061 -12.762 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.202 -13.455 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.495 -13.224 3.250 1.00 0.00 H new ATOM 512 N ARG A 28 -4.160 -11.228 -0.608 1.00 0.00 N ATOM 513 CA ARG A 28 -5.359 -12.044 -0.521 1.00 0.00 C ATOM 514 C ARG A 28 -6.569 -11.176 -0.172 1.00 0.00 C ATOM 515 O ARG A 28 -7.442 -11.597 0.585 1.00 0.00 O ATOM 516 CB ARG A 28 -5.203 -13.139 0.536 1.00 0.00 C ATOM 517 CG ARG A 28 -4.601 -12.575 1.825 1.00 0.00 C ATOM 518 CD ARG A 28 -5.667 -12.435 2.914 1.00 0.00 C ATOM 519 NE ARG A 28 -5.043 -12.548 4.251 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.218 -11.622 4.782 1.00 0.00 C ATOM 521 NH1 ARG A 28 -3.910 -10.503 4.092 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.717 -11.826 5.986 1.00 0.00 N ATOM 0 H ARG A 28 -4.331 -10.225 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.513 -12.512 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.175 -13.585 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.565 -13.934 0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.803 -13.230 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.151 -11.603 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.171 -11.473 2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.427 -13.207 2.792 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.250 -13.378 4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.302 -10.353 3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.285 -9.808 4.500 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.955 -12.674 6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.092 -11.136 6.402 1.00 0.00 H new ATOM 535 N MET A 29 -6.581 -9.979 -0.740 1.00 0.00 N ATOM 536 CA MET A 29 -7.670 -9.047 -0.499 1.00 0.00 C ATOM 537 C MET A 29 -9.025 -9.751 -0.588 1.00 0.00 C ATOM 538 O MET A 29 -10.002 -9.304 0.009 1.00 0.00 O ATOM 539 CB MET A 29 -7.613 -7.916 -1.528 1.00 0.00 C ATOM 540 CG MET A 29 -7.939 -8.434 -2.930 1.00 0.00 C ATOM 541 SD MET A 29 -8.415 -7.077 -3.987 1.00 0.00 S ATOM 542 CE MET A 29 -10.042 -7.621 -4.478 1.00 0.00 C ATOM 0 H MET A 29 -5.854 -9.633 -1.366 1.00 0.00 H new ATOM 0 HA MET A 29 -7.559 -8.641 0.506 1.00 0.00 H new ATOM 0 HB2 MET A 29 -8.319 -7.133 -1.252 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.620 -7.466 -1.524 1.00 0.00 H new ATOM 0 HG2 MET A 29 -7.072 -8.945 -3.349 1.00 0.00 H new ATOM 0 HG3 MET A 29 -8.745 -9.165 -2.878 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.486 -6.883 -5.146 1.00 0.00 H new ATOM 0 HE2 MET A 29 -9.965 -8.578 -4.994 1.00 0.00 H new ATOM 0 HE3 MET A 29 -10.670 -7.735 -3.594 1.00 0.00 H new ATOM 552 N HIS A 30 -9.041 -10.843 -1.340 1.00 0.00 N ATOM 553 CA HIS A 30 -10.259 -11.614 -1.516 1.00 0.00 C ATOM 554 C HIS A 30 -10.063 -12.634 -2.639 1.00 0.00 C ATOM 555 O HIS A 30 -10.958 -12.844 -3.457 1.00 0.00 O ATOM 556 CB HIS A 30 -11.455 -10.690 -1.757 1.00 0.00 C ATOM 557 CG HIS A 30 -12.495 -10.735 -0.662 1.00 0.00 C ATOM 558 ND1 HIS A 30 -13.112 -11.906 -0.263 1.00 0.00 N ATOM 559 CD2 HIS A 30 -13.018 -9.740 0.111 1.00 0.00 C ATOM 560 CE1 HIS A 30 -13.968 -11.618 0.708 1.00 0.00 C ATOM 561 NE2 HIS A 30 -13.908 -10.276 0.938 1.00 0.00 N ATOM 0 H HIS A 30 -8.228 -11.211 -1.834 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.479 -12.168 -0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.095 -9.666 -1.861 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.925 -10.960 -2.702 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -12.753 -8.694 0.059 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -14.601 -12.323 1.226 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -14.456 -9.767 1.631 1.00 0.00 H new ATOM 569 N LEU A 31 -8.887 -13.244 -2.642 1.00 0.00 N ATOM 570 CA LEU A 31 -8.562 -14.238 -3.650 1.00 0.00 C ATOM 571 C LEU A 31 -9.585 -15.374 -3.588 1.00 0.00 C ATOM 572 O LEU A 31 -10.695 -15.188 -3.093 1.00 0.00 O ATOM 573 CB LEU A 31 -7.114 -14.707 -3.494 1.00 0.00 C ATOM 574 CG LEU A 31 -6.894 -15.912 -2.577 1.00 0.00 C ATOM 575 CD1 LEU A 31 -6.247 -17.070 -3.339 1.00 0.00 C ATOM 576 CD2 LEU A 31 -6.084 -15.518 -1.340 1.00 0.00 C ATOM 0 H LEU A 31 -8.147 -13.069 -1.962 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.626 -13.803 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.724 -14.951 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.522 -13.874 -3.115 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.867 -16.259 -2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.102 -17.914 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.895 -17.371 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.283 -16.752 -3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.942 -16.392 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.113 -15.132 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.620 -14.749 -0.784 1.00 0.00 H new ATOM 588 N ARG A 32 -9.174 -16.526 -4.099 1.00 0.00 N ATOM 589 CA ARG A 32 -10.042 -17.692 -4.108 1.00 0.00 C ATOM 590 C ARG A 32 -9.575 -18.692 -5.168 1.00 0.00 C ATOM 591 O ARG A 32 -9.532 -19.895 -4.916 1.00 0.00 O ATOM 592 CB ARG A 32 -11.492 -17.298 -4.392 1.00 0.00 C ATOM 593 CG ARG A 32 -12.323 -17.295 -3.106 1.00 0.00 C ATOM 594 CD ARG A 32 -13.100 -18.605 -2.954 1.00 0.00 C ATOM 595 NE ARG A 32 -14.319 -18.570 -3.792 1.00 0.00 N ATOM 596 CZ ARG A 32 -15.199 -19.588 -3.889 1.00 0.00 C ATOM 597 NH1 ARG A 32 -15.002 -20.733 -3.202 1.00 0.00 N ATOM 598 NH2 ARG A 32 -16.256 -19.449 -4.669 1.00 0.00 N ATOM 0 H ARG A 32 -8.252 -16.677 -4.509 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.990 -18.152 -3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.521 -16.309 -4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.928 -17.994 -5.109 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.669 -17.154 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.018 -16.455 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.472 -19.446 -3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.371 -18.758 -1.909 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.506 -17.724 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.182 -20.834 -2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.673 -21.497 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.397 -18.582 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.931 -20.209 -4.754 1.00 0.00 H new ATOM 611 N GLN A 33 -9.238 -18.157 -6.332 1.00 0.00 N ATOM 612 CA GLN A 33 -8.776 -18.987 -7.431 1.00 0.00 C ATOM 613 C GLN A 33 -7.344 -19.460 -7.175 1.00 0.00 C ATOM 614 O GLN A 33 -6.485 -19.349 -8.049 1.00 0.00 O ATOM 615 CB GLN A 33 -8.879 -18.241 -8.763 1.00 0.00 C ATOM 616 CG GLN A 33 -8.269 -16.840 -8.654 1.00 0.00 C ATOM 617 CD GLN A 33 -6.827 -16.908 -8.148 1.00 0.00 C ATOM 618 OE1 GLN A 33 -6.723 -17.049 -6.830 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -5.873 -16.836 -8.905 1.00 0.00 N flip ATOM 0 H GLN A 33 -9.276 -17.159 -6.538 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.420 -19.864 -7.493 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.366 -18.806 -9.541 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.925 -18.164 -9.062 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -8.294 -16.352 -9.628 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.867 -16.231 -7.977 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.025 -16.728 -9.908 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.924 -16.884 -8.535 1.00 0.00 H new ATOM 628 N TYR A 34 -7.131 -19.976 -5.974 1.00 0.00 N ATOM 629 CA TYR A 34 -5.818 -20.466 -5.592 1.00 0.00 C ATOM 630 C TYR A 34 -5.450 -21.722 -6.383 1.00 0.00 C ATOM 631 O TYR A 34 -5.056 -22.732 -5.801 1.00 0.00 O ATOM 632 CB TYR A 34 -5.916 -20.821 -4.108 1.00 0.00 C ATOM 633 CG TYR A 34 -6.598 -22.163 -3.832 1.00 0.00 C ATOM 634 CD1 TYR A 34 -7.482 -22.689 -4.753 1.00 0.00 C ATOM 635 CD2 TYR A 34 -6.330 -22.847 -2.664 1.00 0.00 C ATOM 636 CE1 TYR A 34 -8.124 -23.951 -4.494 1.00 0.00 C ATOM 637 CE2 TYR A 34 -6.972 -24.109 -2.405 1.00 0.00 C ATOM 638 CZ TYR A 34 -7.838 -24.599 -3.333 1.00 0.00 C ATOM 639 OH TYR A 34 -8.444 -25.792 -3.089 1.00 0.00 O ATOM 0 H TYR A 34 -7.846 -20.065 -5.252 1.00 0.00 H new ATOM 0 HA TYR A 34 -5.054 -19.714 -5.792 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -4.913 -20.841 -3.683 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.465 -20.033 -3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -7.692 -22.154 -5.667 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.638 -22.435 -1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -8.817 -24.374 -5.206 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -6.771 -24.654 -1.495 1.00 0.00 H new ATOM 0 HH TYR A 34 -8.144 -26.140 -2.223 1.00 0.00 H new