USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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= 0.662 K(o=0.66,f=-0.94) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.39) USER MOD Single : A 33 GLN : amide:sc= -0.652 K(o=-0.65,f=-0.14) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.538 -5.934 -0.775 1.00 0.00 N ATOM 412 CA ALA A 22 -2.068 -6.115 0.565 1.00 0.00 C ATOM 413 C ALA A 22 -3.455 -5.472 0.649 1.00 0.00 C ATOM 414 O ALA A 22 -4.227 -5.771 1.559 1.00 0.00 O ATOM 415 CB ALA A 22 -1.091 -5.528 1.584 1.00 0.00 C ATOM 0 HA ALA A 22 -2.180 -7.175 0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.489 -5.664 2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.130 -6.037 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.956 -4.464 1.388 1.00 0.00 H new ATOM 421 N ARG A 23 -3.728 -4.601 -0.311 1.00 0.00 N ATOM 422 CA ARG A 23 -5.008 -3.915 -0.356 1.00 0.00 C ATOM 423 C ARG A 23 -5.977 -4.659 -1.276 1.00 0.00 C ATOM 424 O ARG A 23 -6.497 -4.084 -2.233 1.00 0.00 O ATOM 425 CB ARG A 23 -4.844 -2.477 -0.856 1.00 0.00 C ATOM 426 CG ARG A 23 -4.521 -1.528 0.301 1.00 0.00 C ATOM 427 CD ARG A 23 -5.782 -1.184 1.095 1.00 0.00 C ATOM 428 NE ARG A 23 -5.695 0.202 1.606 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.839 0.602 2.570 1.00 0.00 C ATOM 430 NH1 ARG A 23 -3.986 -0.278 3.137 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.848 1.867 2.950 1.00 0.00 N ATOM 0 H ARG A 23 -3.085 -4.355 -1.063 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.408 -3.893 0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.047 -2.435 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.759 -2.154 -1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.786 -1.990 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.071 -0.614 -0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.662 -1.292 0.461 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.900 -1.880 1.926 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.322 0.899 1.204 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.985 -1.253 2.837 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.342 0.032 3.865 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.495 2.525 2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.208 2.186 3.677 1.00 0.00 H new ATOM 444 N ASP A 24 -6.193 -5.926 -0.955 1.00 0.00 N ATOM 445 CA ASP A 24 -7.091 -6.754 -1.741 1.00 0.00 C ATOM 446 C ASP A 24 -7.858 -7.694 -0.809 1.00 0.00 C ATOM 447 O ASP A 24 -9.052 -7.508 -0.579 1.00 0.00 O ATOM 448 CB ASP A 24 -6.315 -7.613 -2.743 1.00 0.00 C ATOM 449 CG ASP A 24 -6.036 -6.942 -4.089 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.019 -6.255 -4.261 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.927 -7.152 -4.997 1.00 0.00 O ATOM 0 H ASP A 24 -5.761 -6.399 -0.161 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.770 -6.095 -2.281 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.365 -7.900 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.874 -8.532 -2.921 1.00 0.00 H new ATOM 457 N ILE A 25 -7.141 -8.683 -0.295 1.00 0.00 N ATOM 458 CA ILE A 25 -7.739 -9.651 0.607 1.00 0.00 C ATOM 459 C ILE A 25 -6.633 -10.373 1.381 1.00 0.00 C ATOM 460 O ILE A 25 -6.577 -10.296 2.606 1.00 0.00 O ATOM 461 CB ILE A 25 -8.669 -10.594 -0.159 1.00 0.00 C ATOM 462 CG1 ILE A 25 -7.991 -11.127 -1.423 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.005 -9.914 -0.469 1.00 0.00 C ATOM 464 CD1 ILE A 25 -7.531 -12.574 -1.229 1.00 0.00 C ATOM 0 H ILE A 25 -6.151 -8.834 -0.487 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.367 -9.148 1.342 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.884 -11.453 0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.684 -11.071 -2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.135 -10.500 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.648 -10.606 -1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.491 -9.625 0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.829 -9.027 -1.077 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.052 -12.929 -2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.820 -12.622 -0.404 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.392 -13.202 -1.003 1.00 0.00 H new ATOM 476 N ILE A 26 -5.781 -11.057 0.631 1.00 0.00 N ATOM 477 CA ILE A 26 -4.680 -11.791 1.230 1.00 0.00 C ATOM 478 C ILE A 26 -3.407 -11.547 0.418 1.00 0.00 C ATOM 479 O ILE A 26 -2.704 -12.490 0.059 1.00 0.00 O ATOM 480 CB ILE A 26 -5.041 -13.271 1.378 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.279 -13.449 2.259 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.848 -14.077 1.897 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.340 -14.294 1.550 1.00 0.00 C ATOM 0 H ILE A 26 -5.831 -11.118 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.487 -11.430 2.240 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.290 -13.662 0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.996 -13.926 3.197 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.694 -12.473 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.131 -15.125 1.993 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.017 -13.988 1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.545 -13.692 2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.209 -14.405 2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.638 -13.802 0.624 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.929 -15.278 1.322 1.00 0.00 H new ATOM 495 N GLN A 27 -3.149 -10.275 0.152 1.00 0.00 N ATOM 496 CA GLN A 27 -1.972 -9.894 -0.612 1.00 0.00 C ATOM 497 C GLN A 27 -2.051 -10.467 -2.029 1.00 0.00 C ATOM 498 O GLN A 27 -1.088 -10.384 -2.790 1.00 0.00 O ATOM 499 CB GLN A 27 -0.691 -10.346 0.092 1.00 0.00 C ATOM 500 CG GLN A 27 0.549 -9.822 -0.636 1.00 0.00 C ATOM 501 CD GLN A 27 1.441 -10.976 -1.097 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.491 -11.245 -0.536 1.00 0.00 O ATOM 503 NE2 GLN A 27 0.968 -11.641 -2.146 1.00 0.00 N ATOM 0 H GLN A 27 -3.734 -9.495 0.451 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.944 -8.807 -0.682 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.692 -9.987 1.121 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.660 -11.435 0.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.245 -9.226 -1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.112 -9.164 0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.082 -11.364 -2.568 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.491 -12.429 -2.529 1.00 0.00 H new ATOM 512 N ARG A 28 -3.206 -11.038 -2.339 1.00 0.00 N ATOM 513 CA ARG A 28 -3.422 -11.625 -3.651 1.00 0.00 C ATOM 514 C ARG A 28 -2.635 -12.930 -3.784 1.00 0.00 C ATOM 515 O ARG A 28 -1.820 -13.078 -4.693 1.00 0.00 O ATOM 516 CB ARG A 28 -2.995 -10.664 -4.761 1.00 0.00 C ATOM 517 CG ARG A 28 -3.565 -9.264 -4.525 1.00 0.00 C ATOM 518 CD ARG A 28 -4.324 -8.767 -5.757 1.00 0.00 C ATOM 519 NE ARG A 28 -3.846 -7.418 -6.136 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.341 -6.702 -7.167 1.00 0.00 C ATOM 521 NH1 ARG A 28 -5.335 -7.200 -7.933 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.839 -5.507 -7.416 1.00 0.00 N ATOM 0 H ARG A 28 -4.002 -11.107 -1.705 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.488 -11.828 -3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.907 -10.615 -4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.336 -11.042 -5.725 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.233 -9.280 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.756 -8.573 -4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.180 -9.459 -6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.393 -8.738 -5.548 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.095 -7.004 -5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.718 -8.124 -7.734 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.703 -6.652 -8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.088 -5.138 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.202 -4.953 -8.192 1.00 0.00 H new ATOM 535 N MET A 29 -2.909 -13.845 -2.865 1.00 0.00 N ATOM 536 CA MET A 29 -2.236 -15.134 -2.869 1.00 0.00 C ATOM 537 C MET A 29 -3.179 -16.245 -2.404 1.00 0.00 C ATOM 538 O MET A 29 -3.211 -17.323 -2.995 1.00 0.00 O ATOM 539 CB MET A 29 -1.018 -15.077 -1.943 1.00 0.00 C ATOM 540 CG MET A 29 -1.424 -15.322 -0.488 1.00 0.00 C ATOM 541 SD MET A 29 0.010 -15.218 0.570 1.00 0.00 S ATOM 542 CE MET A 29 0.034 -16.879 1.223 1.00 0.00 C ATOM 0 H MET A 29 -3.587 -13.720 -2.113 1.00 0.00 H new ATOM 0 HA MET A 29 -1.919 -15.355 -3.888 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.287 -15.824 -2.251 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.535 -14.104 -2.031 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.168 -14.587 -0.180 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.887 -16.304 -0.391 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.875 -16.988 1.908 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.897 -17.074 1.756 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.139 -17.590 0.404 1.00 0.00 H new ATOM 552 N HIS A 30 -3.923 -15.945 -1.350 1.00 0.00 N ATOM 553 CA HIS A 30 -4.863 -16.905 -0.799 1.00 0.00 C ATOM 554 C HIS A 30 -6.257 -16.647 -1.377 1.00 0.00 C ATOM 555 O HIS A 30 -7.241 -17.225 -0.916 1.00 0.00 O ATOM 556 CB HIS A 30 -4.841 -16.872 0.730 1.00 0.00 C ATOM 557 CG HIS A 30 -5.530 -18.049 1.379 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.490 -19.327 0.851 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.277 -18.127 2.519 1.00 0.00 C ATOM 560 CE1 HIS A 30 -6.185 -20.129 1.644 1.00 0.00 C ATOM 561 NE2 HIS A 30 -6.672 -19.384 2.676 1.00 0.00 N ATOM 0 H HIS A 30 -3.894 -15.049 -0.863 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.568 -17.914 -1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.805 -16.839 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.317 -15.952 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.507 -17.305 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.339 -21.188 1.498 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.246 -19.735 3.443 1.00 0.00 H new ATOM 569 N LEU A 31 -6.296 -15.781 -2.379 1.00 0.00 N ATOM 570 CA LEU A 31 -7.553 -15.440 -3.025 1.00 0.00 C ATOM 571 C LEU A 31 -8.192 -16.711 -3.589 1.00 0.00 C ATOM 572 O LEU A 31 -7.897 -17.813 -3.132 1.00 0.00 O ATOM 573 CB LEU A 31 -7.337 -14.344 -4.070 1.00 0.00 C ATOM 574 CG LEU A 31 -7.002 -14.822 -5.485 1.00 0.00 C ATOM 575 CD1 LEU A 31 -8.048 -14.337 -6.489 1.00 0.00 C ATOM 576 CD2 LEU A 31 -5.585 -14.405 -5.883 1.00 0.00 C ATOM 0 H LEU A 31 -5.478 -15.305 -2.759 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.254 -15.025 -2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.238 -13.733 -4.118 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.531 -13.696 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.030 -15.912 -5.494 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.786 -14.690 -7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.027 -14.727 -6.211 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.077 -13.247 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.372 -14.757 -6.892 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.503 -13.318 -5.853 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.868 -14.842 -5.188 1.00 0.00 H new ATOM 588 N ARG A 32 -9.057 -16.513 -4.572 1.00 0.00 N ATOM 589 CA ARG A 32 -9.741 -17.629 -5.202 1.00 0.00 C ATOM 590 C ARG A 32 -10.581 -17.138 -6.384 1.00 0.00 C ATOM 591 O ARG A 32 -10.575 -17.750 -7.451 1.00 0.00 O ATOM 592 CB ARG A 32 -10.650 -18.351 -4.206 1.00 0.00 C ATOM 593 CG ARG A 32 -10.009 -19.654 -3.723 1.00 0.00 C ATOM 594 CD ARG A 32 -10.590 -20.859 -4.465 1.00 0.00 C ATOM 595 NE ARG A 32 -12.027 -21.006 -4.144 1.00 0.00 N ATOM 596 CZ ARG A 32 -12.700 -22.176 -4.202 1.00 0.00 C ATOM 597 NH1 ARG A 32 -12.070 -23.311 -4.572 1.00 0.00 N ATOM 598 NH2 ARG A 32 -13.983 -22.191 -3.894 1.00 0.00 N ATOM 0 H ARG A 32 -9.300 -15.596 -4.948 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.981 -18.326 -5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.849 -17.702 -3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.610 -18.566 -4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.931 -19.612 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.173 -19.769 -2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.460 -20.732 -5.540 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.052 -21.764 -4.184 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.542 -20.172 -3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.078 -23.289 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.585 -24.190 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.451 -21.328 -3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.507 -23.066 -3.932 1.00 0.00 H new ATOM 611 N GLN A 33 -11.283 -16.038 -6.154 1.00 0.00 N ATOM 612 CA GLN A 33 -12.124 -15.458 -7.187 1.00 0.00 C ATOM 613 C GLN A 33 -12.889 -16.557 -7.927 1.00 0.00 C ATOM 614 O GLN A 33 -12.569 -16.880 -9.069 1.00 0.00 O ATOM 615 CB GLN A 33 -11.298 -14.615 -8.159 1.00 0.00 C ATOM 616 CG GLN A 33 -11.988 -13.282 -8.453 1.00 0.00 C ATOM 617 CD GLN A 33 -11.052 -12.105 -8.170 1.00 0.00 C ATOM 618 OE1 GLN A 33 -10.927 -11.176 -8.949 1.00 0.00 O ATOM 619 NE2 GLN A 33 -10.402 -12.198 -7.013 1.00 0.00 N ATOM 0 H GLN A 33 -11.287 -15.533 -5.268 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.847 -14.797 -6.710 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.310 -14.432 -7.737 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.151 -15.165 -9.088 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.306 -13.255 -9.495 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.887 -13.191 -7.843 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.553 -13.004 -6.407 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.753 -11.463 -6.732 1.00 0.00 H new ATOM 628 N TYR A 34 -13.887 -17.101 -7.245 1.00 0.00 N ATOM 629 CA TYR A 34 -14.700 -18.157 -7.824 1.00 0.00 C ATOM 630 C TYR A 34 -15.870 -17.574 -8.619 1.00 0.00 C ATOM 631 O TYR A 34 -16.977 -18.108 -8.584 1.00 0.00 O ATOM 632 CB TYR A 34 -15.251 -18.960 -6.643 1.00 0.00 C ATOM 633 CG TYR A 34 -16.532 -18.379 -6.040 1.00 0.00 C ATOM 634 CD1 TYR A 34 -16.756 -17.018 -6.077 1.00 0.00 C ATOM 635 CD2 TYR A 34 -17.462 -19.216 -5.459 1.00 0.00 C ATOM 636 CE1 TYR A 34 -17.962 -16.470 -5.509 1.00 0.00 C ATOM 637 CE2 TYR A 34 -18.668 -18.669 -4.890 1.00 0.00 C ATOM 638 CZ TYR A 34 -18.857 -17.324 -4.944 1.00 0.00 C ATOM 639 OH TYR A 34 -19.995 -16.807 -4.407 1.00 0.00 O ATOM 0 H TYR A 34 -14.151 -16.830 -6.298 1.00 0.00 H new ATOM 0 HA TYR A 34 -14.108 -18.768 -8.505 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -15.446 -19.981 -6.971 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.488 -19.015 -5.866 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.027 -16.363 -6.532 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -17.286 -20.281 -5.430 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -18.150 -15.407 -5.532 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -19.404 -19.313 -4.432 1.00 0.00 H new ATOM 0 HH TYR A 34 -20.542 -17.532 -4.040 1.00 0.00 H new