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 X(o=0,f=-0.26) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -0.175 X(o=-0.17,f=-0.51) USER MOD Single : A 33 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.57) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 1.193 -7.976 -5.086 1.00 0.00 N ATOM 412 CA ALA A 22 1.377 -7.399 -6.406 1.00 0.00 C ATOM 413 C ALA A 22 0.199 -6.477 -6.725 1.00 0.00 C ATOM 414 O ALA A 22 -0.136 -6.272 -7.891 1.00 0.00 O ATOM 415 CB ALA A 22 1.537 -8.519 -7.436 1.00 0.00 C ATOM 0 HA ALA A 22 2.284 -6.796 -6.437 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.675 -8.085 -8.426 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.406 -9.126 -7.181 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.644 -9.145 -7.435 1.00 0.00 H new ATOM 421 N ARG A 23 -0.399 -5.946 -5.669 1.00 0.00 N ATOM 422 CA ARG A 23 -1.534 -5.052 -5.822 1.00 0.00 C ATOM 423 C ARG A 23 -2.752 -5.822 -6.332 1.00 0.00 C ATOM 424 O ARG A 23 -3.429 -5.379 -7.258 1.00 0.00 O ATOM 425 CB ARG A 23 -1.213 -3.916 -6.795 1.00 0.00 C ATOM 426 CG ARG A 23 0.116 -3.247 -6.437 1.00 0.00 C ATOM 427 CD ARG A 23 0.936 -2.949 -7.694 1.00 0.00 C ATOM 428 NE ARG A 23 0.927 -1.495 -7.972 1.00 0.00 N ATOM 429 CZ ARG A 23 1.818 -0.872 -8.772 1.00 0.00 C ATOM 430 NH1 ARG A 23 2.798 -1.571 -9.381 1.00 0.00 N ATOM 431 NH2 ARG A 23 1.715 0.433 -8.950 1.00 0.00 N ATOM 0 H ARG A 23 -0.119 -6.118 -4.703 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.754 -4.626 -4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.166 -4.306 -7.812 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.014 -3.177 -6.774 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.074 -2.321 -5.894 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.686 -3.896 -5.772 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.961 -3.296 -7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.524 -3.493 -8.544 1.00 0.00 H new ATOM 0 HE ARG A 23 0.202 -0.928 -7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.870 -2.578 -9.239 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.467 -1.092 -9.984 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.971 0.954 -8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.380 0.920 -9.551 1.00 0.00 H new ATOM 444 N ASP A 24 -2.995 -6.966 -5.707 1.00 0.00 N ATOM 445 CA ASP A 24 -4.120 -7.802 -6.086 1.00 0.00 C ATOM 446 C ASP A 24 -4.981 -8.083 -4.853 1.00 0.00 C ATOM 447 O ASP A 24 -6.014 -7.446 -4.654 1.00 0.00 O ATOM 448 CB ASP A 24 -3.644 -9.144 -6.646 1.00 0.00 C ATOM 449 CG ASP A 24 -3.265 -9.129 -8.128 1.00 0.00 C ATOM 450 OD1 ASP A 24 -3.723 -9.973 -8.913 1.00 0.00 O ATOM 451 OD2 ASP A 24 -2.454 -8.188 -8.474 1.00 0.00 O ATOM 0 H ASP A 24 -2.431 -7.333 -4.940 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.690 -7.273 -6.850 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.781 -9.475 -6.069 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.431 -9.883 -6.495 1.00 0.00 H new ATOM 457 N ILE A 25 -4.523 -9.036 -4.056 1.00 0.00 N ATOM 458 CA ILE A 25 -5.238 -9.409 -2.847 1.00 0.00 C ATOM 459 C ILE A 25 -4.289 -10.155 -1.908 1.00 0.00 C ATOM 460 O ILE A 25 -3.984 -9.675 -0.817 1.00 0.00 O ATOM 461 CB ILE A 25 -6.504 -10.195 -3.194 1.00 0.00 C ATOM 462 CG1 ILE A 25 -7.677 -9.253 -3.469 1.00 0.00 C ATOM 463 CG2 ILE A 25 -6.833 -11.215 -2.102 1.00 0.00 C ATOM 464 CD1 ILE A 25 -7.714 -8.112 -2.449 1.00 0.00 C ATOM 0 H ILE A 25 -3.665 -9.562 -4.223 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.578 -8.520 -2.316 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.318 -10.753 -4.111 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.591 -8.843 -4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.613 -9.811 -3.431 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.737 -11.760 -2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.005 -11.916 -1.997 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.992 -10.697 -1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.557 -7.456 -2.667 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.824 -8.524 -1.446 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.787 -7.542 -2.507 1.00 0.00 H new ATOM 476 N ILE A 26 -3.848 -11.318 -2.364 1.00 0.00 N ATOM 477 CA ILE A 26 -2.940 -12.136 -1.579 1.00 0.00 C ATOM 478 C ILE A 26 -1.837 -12.682 -2.488 1.00 0.00 C ATOM 479 O ILE A 26 -1.457 -13.847 -2.378 1.00 0.00 O ATOM 480 CB ILE A 26 -3.712 -13.222 -0.827 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.774 -12.608 0.087 1.00 0.00 C ATOM 482 CG2 ILE A 26 -2.758 -14.141 -0.059 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.138 -13.261 -0.142 1.00 0.00 C ATOM 0 H ILE A 26 -4.103 -11.714 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.452 -11.535 -0.812 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.234 -13.838 -1.559 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.478 -12.732 1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.844 -11.536 -0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.332 -14.904 0.467 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.073 -14.620 -0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.189 -13.554 0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.875 -12.806 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.442 -13.115 -1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.070 -14.328 0.069 1.00 0.00 H new ATOM 495 N GLN A 27 -1.353 -11.816 -3.365 1.00 0.00 N ATOM 496 CA GLN A 27 -0.301 -12.197 -4.292 1.00 0.00 C ATOM 497 C GLN A 27 -0.817 -13.248 -5.276 1.00 0.00 C ATOM 498 O GLN A 27 -0.048 -13.792 -6.067 1.00 0.00 O ATOM 499 CB GLN A 27 0.932 -12.704 -3.543 1.00 0.00 C ATOM 500 CG GLN A 27 2.062 -13.048 -4.516 1.00 0.00 C ATOM 501 CD GLN A 27 3.409 -13.114 -3.792 1.00 0.00 C ATOM 502 OE1 GLN A 27 3.494 -13.415 -2.612 1.00 0.00 O ATOM 503 NE2 GLN A 27 4.451 -12.816 -4.562 1.00 0.00 N ATOM 0 H GLN A 27 -1.670 -10.851 -3.454 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.003 -11.314 -4.857 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.272 -11.944 -2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.670 -13.586 -2.958 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.855 -14.005 -4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.106 -12.299 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.308 -12.573 -5.542 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.394 -12.831 -4.173 1.00 0.00 H new ATOM 512 N ARG A 28 -2.114 -13.503 -5.195 1.00 0.00 N ATOM 513 CA ARG A 28 -2.741 -14.481 -6.068 1.00 0.00 C ATOM 514 C ARG A 28 -2.338 -15.898 -5.655 1.00 0.00 C ATOM 515 O ARG A 28 -1.898 -16.689 -6.487 1.00 0.00 O ATOM 516 CB ARG A 28 -2.344 -14.250 -7.527 1.00 0.00 C ATOM 517 CG ARG A 28 -2.231 -12.756 -7.835 1.00 0.00 C ATOM 518 CD ARG A 28 -0.778 -12.360 -8.108 1.00 0.00 C ATOM 519 NE ARG A 28 -0.715 -11.425 -9.254 1.00 0.00 N ATOM 520 CZ ARG A 28 -0.648 -11.814 -10.545 1.00 0.00 C ATOM 521 NH1 ARG A 28 -0.635 -13.126 -10.866 1.00 0.00 N ATOM 522 NH2 ARG A 28 -0.595 -10.893 -11.489 1.00 0.00 N ATOM 0 H ARG A 28 -2.749 -13.049 -4.538 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.821 -14.365 -5.974 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.392 -14.740 -7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.084 -14.706 -8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.847 -12.512 -8.701 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.618 -12.178 -6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.347 -11.893 -7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.184 -13.249 -8.320 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.723 -10.424 -9.056 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.676 -13.831 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.584 -13.411 -11.844 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.605 -9.904 -11.238 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.544 -11.170 -12.469 1.00 0.00 H new ATOM 535 N MET A 29 -2.502 -16.175 -4.370 1.00 0.00 N ATOM 536 CA MET A 29 -2.161 -17.482 -3.836 1.00 0.00 C ATOM 537 C MET A 29 -3.247 -17.986 -2.884 1.00 0.00 C ATOM 538 O MET A 29 -3.619 -19.158 -2.926 1.00 0.00 O ATOM 539 CB MET A 29 -0.828 -17.397 -3.091 1.00 0.00 C ATOM 540 CG MET A 29 -1.029 -16.888 -1.662 1.00 0.00 C ATOM 541 SD MET A 29 0.545 -16.764 -0.831 1.00 0.00 S ATOM 542 CE MET A 29 0.258 -17.865 0.544 1.00 0.00 C ATOM 0 H MET A 29 -2.867 -15.516 -3.683 1.00 0.00 H new ATOM 0 HA MET A 29 -2.079 -18.183 -4.667 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.357 -18.380 -3.068 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.150 -16.731 -3.626 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.518 -15.914 -1.680 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.686 -17.565 -1.115 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.149 -17.905 1.170 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.583 -17.500 1.133 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.033 -18.864 0.170 1.00 0.00 H new ATOM 552 N HIS A 30 -3.726 -17.076 -2.049 1.00 0.00 N ATOM 553 CA HIS A 30 -4.762 -17.414 -1.087 1.00 0.00 C ATOM 554 C HIS A 30 -6.059 -16.692 -1.456 1.00 0.00 C ATOM 555 O HIS A 30 -7.012 -16.683 -0.678 1.00 0.00 O ATOM 556 CB HIS A 30 -4.299 -17.112 0.339 1.00 0.00 C ATOM 557 CG HIS A 30 -4.954 -17.973 1.393 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.163 -19.331 1.227 1.00 0.00 N ATOM 559 CD2 HIS A 30 -5.442 -17.656 2.627 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.752 -19.799 2.318 1.00 0.00 C ATOM 561 NE2 HIS A 30 -5.925 -18.759 3.183 1.00 0.00 N ATOM 0 H HIS A 30 -3.416 -16.105 -2.018 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.961 -18.485 -1.122 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.219 -17.246 0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.503 -16.065 0.562 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.907 -19.878 0.405 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.436 -16.673 3.075 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.044 -20.824 2.492 1.00 0.00 H new ATOM 569 N LEU A 31 -6.054 -16.103 -2.643 1.00 0.00 N ATOM 570 CA LEU A 31 -7.218 -15.380 -3.124 1.00 0.00 C ATOM 571 C LEU A 31 -8.419 -16.326 -3.169 1.00 0.00 C ATOM 572 O LEU A 31 -8.438 -17.343 -2.478 1.00 0.00 O ATOM 573 CB LEU A 31 -6.915 -14.707 -4.465 1.00 0.00 C ATOM 574 CG LEU A 31 -7.113 -15.573 -5.710 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.943 -14.838 -6.764 1.00 0.00 C ATOM 576 CD2 LEU A 31 -5.769 -16.048 -6.267 1.00 0.00 C ATOM 0 H LEU A 31 -5.262 -16.112 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.474 -14.572 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.547 -13.824 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.882 -14.359 -4.449 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.674 -16.462 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.068 -15.476 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.921 -14.593 -6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.432 -13.920 -7.055 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.938 -16.662 -7.152 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.161 -15.184 -6.535 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.249 -16.637 -5.511 1.00 0.00 H new ATOM 588 N ARG A 32 -9.392 -15.958 -3.990 1.00 0.00 N ATOM 589 CA ARG A 32 -10.595 -16.761 -4.133 1.00 0.00 C ATOM 590 C ARG A 32 -11.590 -16.065 -5.063 1.00 0.00 C ATOM 591 O ARG A 32 -12.711 -15.759 -4.660 1.00 0.00 O ATOM 592 CB ARG A 32 -11.259 -17.007 -2.778 1.00 0.00 C ATOM 593 CG ARG A 32 -11.821 -18.428 -2.691 1.00 0.00 C ATOM 594 CD ARG A 32 -10.823 -19.371 -2.017 1.00 0.00 C ATOM 595 NE ARG A 32 -10.825 -19.150 -0.554 1.00 0.00 N ATOM 596 CZ ARG A 32 -11.853 -19.477 0.259 1.00 0.00 C ATOM 597 NH1 ARG A 32 -12.970 -20.044 -0.243 1.00 0.00 N ATOM 598 NH2 ARG A 32 -11.747 -19.234 1.552 1.00 0.00 N ATOM 0 H ARG A 32 -9.372 -15.114 -4.563 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.304 -17.721 -4.560 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.533 -16.850 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.061 -16.285 -2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.755 -18.420 -2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.053 -18.793 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.083 -20.406 -2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.823 -19.202 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.999 -18.724 -0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.043 -20.229 -1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.742 -20.288 0.378 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.899 -18.806 1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.513 -19.474 2.181 1.00 0.00 H new ATOM 611 N GLN A 33 -11.145 -15.836 -6.289 1.00 0.00 N ATOM 612 CA GLN A 33 -11.984 -15.181 -7.280 1.00 0.00 C ATOM 613 C GLN A 33 -12.563 -16.212 -8.250 1.00 0.00 C ATOM 614 O GLN A 33 -12.415 -16.079 -9.464 1.00 0.00 O ATOM 615 CB GLN A 33 -11.203 -14.100 -8.030 1.00 0.00 C ATOM 616 CG GLN A 33 -11.539 -12.708 -7.490 1.00 0.00 C ATOM 617 CD GLN A 33 -11.664 -12.727 -5.965 1.00 0.00 C ATOM 618 OE1 GLN A 33 -12.749 -12.721 -5.406 1.00 0.00 O ATOM 619 NE2 GLN A 33 -10.497 -12.749 -5.327 1.00 0.00 N ATOM 0 H GLN A 33 -10.215 -16.092 -6.620 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.811 -14.693 -6.763 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.133 -14.284 -7.931 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.438 -14.148 -9.093 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.763 -12.002 -7.786 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.473 -12.359 -7.931 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.626 -12.753 -5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -10.473 -12.762 -4.307 1.00 0.00 H new ATOM 628 N TYR A 34 -13.208 -17.219 -7.679 1.00 0.00 N ATOM 629 CA TYR A 34 -13.810 -18.272 -8.478 1.00 0.00 C ATOM 630 C TYR A 34 -14.974 -17.731 -9.310 1.00 0.00 C ATOM 631 O TYR A 34 -15.522 -18.442 -10.151 1.00 0.00 O ATOM 632 CB TYR A 34 -14.345 -19.303 -7.483 1.00 0.00 C ATOM 633 CG TYR A 34 -13.344 -20.406 -7.131 1.00 0.00 C ATOM 634 CD1 TYR A 34 -12.897 -21.271 -8.109 1.00 0.00 C ATOM 635 CD2 TYR A 34 -12.888 -20.535 -5.835 1.00 0.00 C ATOM 636 CE1 TYR A 34 -11.955 -22.308 -7.778 1.00 0.00 C ATOM 637 CE2 TYR A 34 -11.946 -21.573 -5.503 1.00 0.00 C ATOM 638 CZ TYR A 34 -11.526 -22.408 -6.491 1.00 0.00 C ATOM 639 OH TYR A 34 -10.637 -23.388 -6.178 1.00 0.00 O ATOM 0 H TYR A 34 -13.327 -17.328 -6.672 1.00 0.00 H new ATOM 0 HA TYR A 34 -13.080 -18.696 -9.167 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -14.641 -18.790 -6.568 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -15.243 -19.761 -7.897 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -13.254 -21.170 -9.123 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -13.237 -19.858 -5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.597 -22.991 -8.534 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.582 -21.686 -4.493 1.00 0.00 H new ATOM 0 HH TYR A 34 -10.419 -23.339 -5.224 1.00 0.00 H new