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= -0.0352 K(o=-0.035,f=-1.6!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 33 GLN :FLIP amide:sc= -1.83! C(o=-8.5!,f=-1.8!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 1.795 -9.550 -8.068 1.00 0.00 N ATOM 412 CA ALA A 22 0.916 -8.921 -9.040 1.00 0.00 C ATOM 413 C ALA A 22 0.029 -7.897 -8.329 1.00 0.00 C ATOM 414 O ALA A 22 -0.308 -6.861 -8.900 1.00 0.00 O ATOM 415 CB ALA A 22 0.102 -9.996 -9.762 1.00 0.00 C ATOM 0 HA ALA A 22 1.495 -8.389 -9.795 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.557 -9.525 -10.491 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.778 -10.682 -10.274 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.495 -10.549 -9.037 1.00 0.00 H new ATOM 421 N ARG A 23 -0.324 -8.222 -7.095 1.00 0.00 N ATOM 422 CA ARG A 23 -1.165 -7.343 -6.300 1.00 0.00 C ATOM 423 C ARG A 23 -1.796 -8.117 -5.141 1.00 0.00 C ATOM 424 O ARG A 23 -2.993 -7.992 -4.884 1.00 0.00 O ATOM 425 CB ARG A 23 -2.274 -6.723 -7.154 1.00 0.00 C ATOM 426 CG ARG A 23 -2.036 -5.226 -7.359 1.00 0.00 C ATOM 427 CD ARG A 23 -1.969 -4.492 -6.018 1.00 0.00 C ATOM 428 NE ARG A 23 -2.417 -3.091 -6.185 1.00 0.00 N ATOM 429 CZ ARG A 23 -2.586 -2.224 -5.165 1.00 0.00 C ATOM 430 NH1 ARG A 23 -2.345 -2.606 -3.893 1.00 0.00 N ATOM 431 NH2 ARG A 23 -2.990 -0.995 -5.430 1.00 0.00 N ATOM 0 H ARG A 23 -0.043 -9.083 -6.625 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.534 -6.545 -5.907 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.316 -7.224 -8.121 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.239 -6.879 -6.672 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.106 -5.074 -7.908 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.837 -4.807 -7.967 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.597 -4.998 -5.285 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.949 -4.513 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.610 -2.760 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.032 -3.557 -3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.475 -1.944 -3.128 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.169 -0.714 -6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.123 -0.327 -4.671 1.00 0.00 H new ATOM 444 N ASP A 24 -0.963 -8.899 -4.471 1.00 0.00 N ATOM 445 CA ASP A 24 -1.423 -9.693 -3.344 1.00 0.00 C ATOM 446 C ASP A 24 -0.229 -10.061 -2.462 1.00 0.00 C ATOM 447 O ASP A 24 -0.082 -9.535 -1.360 1.00 0.00 O ATOM 448 CB ASP A 24 -2.079 -10.992 -3.818 1.00 0.00 C ATOM 449 CG ASP A 24 -3.571 -11.115 -3.505 1.00 0.00 C ATOM 450 OD1 ASP A 24 -3.994 -12.003 -2.748 1.00 0.00 O ATOM 451 OD2 ASP A 24 -4.324 -10.240 -4.080 1.00 0.00 O ATOM 0 H ASP A 24 0.029 -9.000 -4.687 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.152 -9.101 -2.790 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.941 -11.079 -4.896 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.557 -11.833 -3.361 1.00 0.00 H new ATOM 457 N ILE A 25 0.594 -10.960 -2.980 1.00 0.00 N ATOM 458 CA ILE A 25 1.771 -11.404 -2.253 1.00 0.00 C ATOM 459 C ILE A 25 2.343 -12.652 -2.930 1.00 0.00 C ATOM 460 O ILE A 25 3.558 -12.792 -3.055 1.00 0.00 O ATOM 461 CB ILE A 25 1.443 -11.602 -0.772 1.00 0.00 C ATOM 462 CG1 ILE A 25 2.335 -10.726 0.109 1.00 0.00 C ATOM 463 CG2 ILE A 25 1.530 -13.080 -0.386 1.00 0.00 C ATOM 464 CD1 ILE A 25 2.082 -9.241 -0.159 1.00 0.00 C ATOM 0 H ILE A 25 0.469 -11.393 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 25 2.548 -10.641 -2.283 1.00 0.00 H new ATOM 0 HB ILE A 25 0.414 -11.284 -0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.145 -10.947 1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.382 -10.960 -0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.293 -13.194 0.672 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.820 -13.654 -0.981 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.540 -13.446 -0.573 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.729 -8.640 0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.297 -9.018 -1.204 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.040 -9.005 0.056 1.00 0.00 H new ATOM 476 N ILE A 26 1.439 -13.525 -3.347 1.00 0.00 N ATOM 477 CA ILE A 26 1.838 -14.757 -4.007 1.00 0.00 C ATOM 478 C ILE A 26 0.939 -14.993 -5.223 1.00 0.00 C ATOM 479 O ILE A 26 0.749 -16.132 -5.646 1.00 0.00 O ATOM 480 CB ILE A 26 1.847 -15.920 -3.013 1.00 0.00 C ATOM 481 CG1 ILE A 26 2.879 -15.688 -1.907 1.00 0.00 C ATOM 482 CG2 ILE A 26 2.065 -17.253 -3.731 1.00 0.00 C ATOM 483 CD1 ILE A 26 2.254 -15.881 -0.524 1.00 0.00 C ATOM 0 H ILE A 26 0.432 -13.404 -3.241 1.00 0.00 H new ATOM 0 HA ILE A 26 2.860 -14.677 -4.376 1.00 0.00 H new ATOM 0 HB ILE A 26 0.869 -15.969 -2.535 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.713 -16.378 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.285 -14.680 -1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.067 -18.063 -3.002 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.262 -17.414 -4.450 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.021 -17.233 -4.253 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.009 -15.710 0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.436 -15.173 -0.392 1.00 0.00 H new ATOM 0 HD13 ILE A 26 1.871 -16.898 -0.436 1.00 0.00 H new ATOM 495 N GLN A 27 0.411 -13.899 -5.750 1.00 0.00 N ATOM 496 CA GLN A 27 -0.463 -13.973 -6.908 1.00 0.00 C ATOM 497 C GLN A 27 -1.761 -14.698 -6.547 1.00 0.00 C ATOM 498 O GLN A 27 -2.598 -14.949 -7.414 1.00 0.00 O ATOM 499 CB GLN A 27 0.239 -14.656 -8.083 1.00 0.00 C ATOM 500 CG GLN A 27 -0.696 -14.774 -9.287 1.00 0.00 C ATOM 501 CD GLN A 27 0.096 -15.013 -10.575 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.315 -15.024 -10.591 1.00 0.00 O ATOM 503 NE2 GLN A 27 -0.664 -15.201 -11.650 1.00 0.00 N ATOM 0 H GLN A 27 0.572 -12.956 -5.396 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.711 -12.958 -7.217 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.126 -14.087 -8.361 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.577 -15.648 -7.782 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.396 -15.594 -9.129 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.288 -13.864 -9.383 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.680 -15.179 -11.566 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.231 -15.367 -12.558 1.00 0.00 H new ATOM 512 N ARG A 28 -1.888 -15.017 -5.268 1.00 0.00 N ATOM 513 CA ARG A 28 -3.070 -15.709 -4.783 1.00 0.00 C ATOM 514 C ARG A 28 -2.863 -16.162 -3.335 1.00 0.00 C ATOM 515 O ARG A 28 -3.331 -17.229 -2.942 1.00 0.00 O ATOM 516 CB ARG A 28 -3.389 -16.928 -5.650 1.00 0.00 C ATOM 517 CG ARG A 28 -2.140 -17.781 -5.879 1.00 0.00 C ATOM 518 CD ARG A 28 -2.148 -19.019 -4.980 1.00 0.00 C ATOM 519 NE ARG A 28 -1.270 -20.064 -5.551 1.00 0.00 N ATOM 520 CZ ARG A 28 -1.054 -21.268 -4.977 1.00 0.00 C ATOM 521 NH1 ARG A 28 -1.654 -21.588 -3.810 1.00 0.00 N ATOM 522 NH2 ARG A 28 -0.249 -22.126 -5.574 1.00 0.00 N ATOM 0 H ARG A 28 -1.192 -14.809 -4.552 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.907 -15.012 -4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.161 -17.529 -5.169 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.791 -16.601 -6.609 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.091 -18.087 -6.924 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.248 -17.187 -5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.808 -18.754 -3.979 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.164 -19.400 -4.881 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.798 -19.863 -6.433 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.275 -20.919 -3.356 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.486 -22.499 -3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.200 -21.876 -6.455 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.075 -23.039 -5.154 1.00 0.00 H new ATOM 535 N MET A 29 -2.161 -15.327 -2.583 1.00 0.00 N ATOM 536 CA MET A 29 -1.887 -15.628 -1.188 1.00 0.00 C ATOM 537 C MET A 29 -3.087 -16.310 -0.528 1.00 0.00 C ATOM 538 O MET A 29 -2.923 -17.106 0.397 1.00 0.00 O ATOM 539 CB MET A 29 -1.562 -14.333 -0.440 1.00 0.00 C ATOM 540 CG MET A 29 -2.839 -13.575 -0.073 1.00 0.00 C ATOM 541 SD MET A 29 -2.427 -12.045 0.747 1.00 0.00 S ATOM 542 CE MET A 29 -3.891 -11.823 1.743 1.00 0.00 C ATOM 0 H MET A 29 -1.774 -14.443 -2.913 1.00 0.00 H new ATOM 0 HA MET A 29 -1.036 -16.308 -1.143 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.999 -14.563 0.465 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.925 -13.701 -1.060 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.421 -13.370 -0.972 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.462 -14.189 0.577 1.00 0.00 H new ATOM 0 HE1 MET A 29 -3.800 -10.906 2.324 1.00 0.00 H new ATOM 0 HE2 MET A 29 -4.765 -11.757 1.095 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.003 -12.671 2.419 1.00 0.00 H new ATOM 552 N HIS A 30 -4.267 -15.975 -1.028 1.00 0.00 N ATOM 553 CA HIS A 30 -5.494 -16.545 -0.498 1.00 0.00 C ATOM 554 C HIS A 30 -6.680 -16.097 -1.354 1.00 0.00 C ATOM 555 O HIS A 30 -7.785 -15.913 -0.845 1.00 0.00 O ATOM 556 CB HIS A 30 -5.663 -16.193 0.981 1.00 0.00 C ATOM 557 CG HIS A 30 -5.692 -17.391 1.899 1.00 0.00 C ATOM 558 ND1 HIS A 30 -6.585 -18.437 1.740 1.00 0.00 N ATOM 559 CD2 HIS A 30 -4.927 -17.700 2.985 1.00 0.00 C ATOM 560 CE1 HIS A 30 -6.360 -19.328 2.694 1.00 0.00 C ATOM 561 NE2 HIS A 30 -5.333 -18.869 3.465 1.00 0.00 N ATOM 0 H HIS A 30 -4.400 -15.316 -1.795 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.445 -17.633 -0.549 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.847 -15.537 1.283 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.588 -15.630 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.127 -17.096 3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.896 -20.255 2.836 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.941 -19.346 4.277 1.00 0.00 H new ATOM 569 N LEU A 31 -6.411 -15.933 -2.642 1.00 0.00 N ATOM 570 CA LEU A 31 -7.442 -15.509 -3.573 1.00 0.00 C ATOM 571 C LEU A 31 -7.983 -16.730 -4.320 1.00 0.00 C ATOM 572 O LEU A 31 -7.712 -17.867 -3.935 1.00 0.00 O ATOM 573 CB LEU A 31 -6.912 -14.409 -4.496 1.00 0.00 C ATOM 574 CG LEU A 31 -7.249 -12.974 -4.090 1.00 0.00 C ATOM 575 CD1 LEU A 31 -6.570 -11.968 -5.021 1.00 0.00 C ATOM 576 CD2 LEU A 31 -8.763 -12.763 -4.024 1.00 0.00 C ATOM 0 H LEU A 31 -5.494 -16.086 -3.062 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.281 -15.066 -3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.828 -14.504 -4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.303 -14.583 -5.498 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.857 -12.802 -3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.826 -10.955 -4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.489 -12.100 -4.973 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.911 -12.131 -6.043 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.975 -11.734 -3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.201 -12.961 -5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.194 -13.444 -3.290 1.00 0.00 H new ATOM 588 N ARG A 32 -8.736 -16.455 -5.375 1.00 0.00 N ATOM 589 CA ARG A 32 -9.316 -17.517 -6.179 1.00 0.00 C ATOM 590 C ARG A 32 -10.608 -18.024 -5.534 1.00 0.00 C ATOM 591 O ARG A 32 -10.977 -19.185 -5.706 1.00 0.00 O ATOM 592 CB ARG A 32 -8.341 -18.685 -6.336 1.00 0.00 C ATOM 593 CG ARG A 32 -8.642 -19.485 -7.605 1.00 0.00 C ATOM 594 CD ARG A 32 -7.675 -19.114 -8.730 1.00 0.00 C ATOM 595 NE ARG A 32 -6.906 -20.307 -9.149 1.00 0.00 N ATOM 596 CZ ARG A 32 -6.355 -20.462 -10.372 1.00 0.00 C ATOM 597 NH1 ARG A 32 -6.484 -19.498 -11.308 1.00 0.00 N ATOM 598 NH2 ARG A 32 -5.688 -21.569 -10.639 1.00 0.00 N ATOM 0 H ARG A 32 -8.958 -15.511 -5.692 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.534 -17.106 -7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.319 -18.308 -6.374 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.408 -19.338 -5.466 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.567 -20.552 -7.393 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.667 -19.295 -7.924 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.228 -18.711 -9.578 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.994 -18.332 -8.393 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.785 -21.060 -8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.001 -18.645 -11.094 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.065 -19.623 -12.230 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.595 -22.293 -9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.266 -21.701 -11.558 1.00 0.00 H new ATOM 611 N GLN A 33 -11.260 -17.129 -4.807 1.00 0.00 N ATOM 612 CA GLN A 33 -12.503 -17.471 -4.136 1.00 0.00 C ATOM 613 C GLN A 33 -13.698 -16.944 -4.932 1.00 0.00 C ATOM 614 O GLN A 33 -14.554 -16.249 -4.387 1.00 0.00 O ATOM 615 CB GLN A 33 -12.519 -16.935 -2.704 1.00 0.00 C ATOM 616 CG GLN A 33 -11.877 -17.933 -1.738 1.00 0.00 C ATOM 617 CD GLN A 33 -10.491 -17.455 -1.299 1.00 0.00 C ATOM 618 OE1 GLN A 33 -9.723 -17.032 -2.299 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -10.141 -17.471 -0.130 1.00 0.00 N flip ATOM 0 H GLN A 33 -10.951 -16.167 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.577 -18.557 -4.083 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.984 -15.986 -2.661 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.546 -16.736 -2.398 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.515 -18.061 -0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.794 -18.908 -2.218 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.781 -17.809 0.589 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.209 -17.147 0.128 1.00 0.00 H new ATOM 628 N TYR A 34 -13.719 -17.296 -6.210 1.00 0.00 N ATOM 629 CA TYR A 34 -14.796 -16.866 -7.087 1.00 0.00 C ATOM 630 C TYR A 34 -16.124 -17.503 -6.675 1.00 0.00 C ATOM 631 O TYR A 34 -17.182 -17.119 -7.174 1.00 0.00 O ATOM 632 CB TYR A 34 -14.421 -17.358 -8.486 1.00 0.00 C ATOM 633 CG TYR A 34 -14.806 -18.813 -8.759 1.00 0.00 C ATOM 634 CD1 TYR A 34 -14.118 -19.837 -8.141 1.00 0.00 C ATOM 635 CD2 TYR A 34 -15.843 -19.102 -9.624 1.00 0.00 C ATOM 636 CE1 TYR A 34 -14.481 -21.206 -8.398 1.00 0.00 C ATOM 637 CE2 TYR A 34 -16.206 -20.472 -9.880 1.00 0.00 C ATOM 638 CZ TYR A 34 -15.507 -21.456 -9.255 1.00 0.00 C ATOM 639 OH TYR A 34 -15.850 -22.750 -9.498 1.00 0.00 O ATOM 0 H TYR A 34 -13.008 -17.874 -6.659 1.00 0.00 H new ATOM 0 HA TYR A 34 -14.919 -15.784 -7.043 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -14.905 -16.720 -9.226 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -13.345 -17.246 -8.623 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -13.307 -19.611 -7.464 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -16.382 -18.301 -10.108 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -13.950 -22.017 -7.921 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -17.015 -20.712 -10.553 1.00 0.00 H new ATOM 0 HH TYR A 34 -16.600 -22.777 -10.128 1.00 0.00 H new