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 K(o=0,f=-0.65) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.26) USER MOD Single : A 33 GLN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.528 -5.992 -0.791 1.00 0.00 N ATOM 412 CA ALA A 22 -2.063 -6.187 0.546 1.00 0.00 C ATOM 413 C ALA A 22 -3.448 -5.543 0.634 1.00 0.00 C ATOM 414 O ALA A 22 -4.229 -5.862 1.530 1.00 0.00 O ATOM 415 CB ALA A 22 -1.086 -5.614 1.574 1.00 0.00 C ATOM 0 HA ALA A 22 -2.179 -7.249 0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.486 -5.760 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.127 -6.125 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.948 -4.549 1.390 1.00 0.00 H new ATOM 421 N ARG A 23 -3.711 -4.647 -0.306 1.00 0.00 N ATOM 422 CA ARG A 23 -4.988 -3.956 -0.344 1.00 0.00 C ATOM 423 C ARG A 23 -5.962 -4.691 -1.269 1.00 0.00 C ATOM 424 O ARG A 23 -6.475 -4.110 -2.224 1.00 0.00 O ATOM 425 CB ARG A 23 -4.820 -2.516 -0.834 1.00 0.00 C ATOM 426 CG ARG A 23 -4.492 -1.577 0.330 1.00 0.00 C ATOM 427 CD ARG A 23 -5.747 -1.254 1.143 1.00 0.00 C ATOM 428 NE ARG A 23 -5.604 0.071 1.787 1.00 0.00 N ATOM 429 CZ ARG A 23 -5.842 1.245 1.164 1.00 0.00 C ATOM 430 NH1 ARG A 23 -6.236 1.268 -0.128 1.00 0.00 N ATOM 431 NH2 ARG A 23 -5.682 2.370 1.836 1.00 0.00 N ATOM 0 H ARG A 23 -3.061 -4.384 -1.047 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.387 -3.939 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.024 -2.471 -1.578 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.735 -2.186 -1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.745 -2.039 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.055 -0.655 -0.054 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.623 -1.260 0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.907 -2.021 1.901 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.307 0.099 2.762 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.356 0.394 -0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.414 2.159 -0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.383 2.344 2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.858 3.266 1.380 1.00 0.00 H new ATOM 444 N ASP A 24 -6.187 -5.957 -0.952 1.00 0.00 N ATOM 445 CA ASP A 24 -7.090 -6.777 -1.742 1.00 0.00 C ATOM 446 C ASP A 24 -7.855 -7.723 -0.815 1.00 0.00 C ATOM 447 O ASP A 24 -9.041 -7.523 -0.559 1.00 0.00 O ATOM 448 CB ASP A 24 -6.319 -7.626 -2.754 1.00 0.00 C ATOM 449 CG ASP A 24 -6.088 -6.963 -4.113 1.00 0.00 C ATOM 450 OD1 ASP A 24 -4.978 -7.004 -4.664 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.122 -6.376 -4.616 1.00 0.00 O ATOM 0 H ASP A 24 -5.760 -6.435 -0.159 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.771 -6.113 -2.274 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.351 -7.886 -2.325 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.860 -8.559 -2.909 1.00 0.00 H new ATOM 457 N ILE A 25 -7.145 -8.735 -0.338 1.00 0.00 N ATOM 458 CA ILE A 25 -7.742 -9.714 0.555 1.00 0.00 C ATOM 459 C ILE A 25 -6.640 -10.393 1.371 1.00 0.00 C ATOM 460 O ILE A 25 -6.645 -10.331 2.600 1.00 0.00 O ATOM 461 CB ILE A 25 -8.618 -10.692 -0.231 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.027 -10.131 -0.427 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.636 -12.068 0.437 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.280 -9.784 -1.896 1.00 0.00 C ATOM 0 H ILE A 25 -6.161 -8.898 -0.553 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.409 -9.225 1.265 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.183 -10.820 -1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.763 -10.861 -0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.157 -9.241 0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.265 -12.745 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.622 -12.464 0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.034 -11.977 1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.289 -9.387 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.558 -9.036 -2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.174 -10.681 -2.505 1.00 0.00 H new ATOM 476 N ILE A 26 -5.723 -11.025 0.655 1.00 0.00 N ATOM 477 CA ILE A 26 -4.617 -11.715 1.298 1.00 0.00 C ATOM 478 C ILE A 26 -3.321 -11.398 0.550 1.00 0.00 C ATOM 479 O ILE A 26 -2.463 -12.265 0.390 1.00 0.00 O ATOM 480 CB ILE A 26 -4.911 -13.213 1.408 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.138 -13.467 2.287 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.683 -13.978 1.903 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.143 -14.375 1.576 1.00 0.00 C ATOM 0 H ILE A 26 -5.722 -11.074 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.491 -11.362 2.321 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.144 -13.590 0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.828 -13.926 3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.613 -12.518 2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.919 -15.040 1.972 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.859 -13.834 1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.394 -13.606 2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.005 -14.540 2.222 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.469 -13.902 0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.672 -15.331 1.349 1.00 0.00 H new ATOM 495 N GLN A 27 -3.217 -10.152 0.113 1.00 0.00 N ATOM 496 CA GLN A 27 -2.039 -9.708 -0.614 1.00 0.00 C ATOM 497 C GLN A 27 -1.977 -10.383 -1.986 1.00 0.00 C ATOM 498 O GLN A 27 -1.168 -10.003 -2.831 1.00 0.00 O ATOM 499 CB GLN A 27 -0.766 -9.979 0.189 1.00 0.00 C ATOM 500 CG GLN A 27 0.481 -9.615 -0.620 1.00 0.00 C ATOM 501 CD GLN A 27 1.745 -9.751 0.230 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.759 -10.388 1.271 1.00 0.00 O ATOM 503 NE2 GLN A 27 2.804 -9.120 -0.269 1.00 0.00 N ATOM 0 H GLN A 27 -3.930 -9.435 0.248 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.112 -8.631 -0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.785 -9.402 1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.727 -11.031 0.471 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.554 -10.263 -1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.394 -8.593 -0.988 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.724 -8.604 -1.145 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.696 -9.152 0.225 1.00 0.00 H new ATOM 512 N ARG A 28 -2.841 -11.371 -2.164 1.00 0.00 N ATOM 513 CA ARG A 28 -2.894 -12.102 -3.419 1.00 0.00 C ATOM 514 C ARG A 28 -4.304 -12.648 -3.656 1.00 0.00 C ATOM 515 O ARG A 28 -4.527 -13.415 -4.591 1.00 0.00 O ATOM 516 CB ARG A 28 -1.897 -13.262 -3.423 1.00 0.00 C ATOM 517 CG ARG A 28 -0.541 -12.823 -2.867 1.00 0.00 C ATOM 518 CD ARG A 28 0.519 -13.902 -3.090 1.00 0.00 C ATOM 519 NE ARG A 28 1.308 -14.102 -1.854 1.00 0.00 N ATOM 520 CZ ARG A 28 2.508 -14.718 -1.813 1.00 0.00 C ATOM 521 NH1 ARG A 28 3.069 -15.202 -2.942 1.00 0.00 N ATOM 522 NH2 ARG A 28 3.126 -14.841 -0.653 1.00 0.00 N ATOM 0 H ARG A 28 -3.510 -11.683 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.630 -11.409 -4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.289 -14.085 -2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.773 -13.636 -4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.229 -11.897 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.632 -12.612 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.041 -14.837 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.178 -13.612 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 28 0.920 -13.752 -0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.585 -15.103 -3.835 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.976 -15.666 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.696 -14.473 0.196 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.034 -15.304 -0.605 1.00 0.00 H new ATOM 535 N MET A 29 -5.218 -12.231 -2.792 1.00 0.00 N ATOM 536 CA MET A 29 -6.600 -12.669 -2.895 1.00 0.00 C ATOM 537 C MET A 29 -6.680 -14.124 -3.362 1.00 0.00 C ATOM 538 O MET A 29 -7.446 -14.448 -4.269 1.00 0.00 O ATOM 539 CB MET A 29 -7.346 -11.773 -3.886 1.00 0.00 C ATOM 540 CG MET A 29 -6.488 -11.484 -5.119 1.00 0.00 C ATOM 541 SD MET A 29 -7.394 -10.460 -6.266 1.00 0.00 S ATOM 542 CE MET A 29 -7.991 -11.711 -7.392 1.00 0.00 C ATOM 0 H MET A 29 -5.029 -11.595 -2.018 1.00 0.00 H new ATOM 0 HA MET A 29 -7.059 -12.598 -1.909 1.00 0.00 H new ATOM 0 HB2 MET A 29 -8.275 -12.256 -4.190 1.00 0.00 H new ATOM 0 HB3 MET A 29 -7.618 -10.836 -3.400 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.566 -10.984 -4.822 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.202 -12.419 -5.601 1.00 0.00 H new ATOM 0 HE1 MET A 29 -8.582 -11.241 -8.178 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.144 -12.233 -7.838 1.00 0.00 H new ATOM 0 HE3 MET A 29 -8.612 -12.423 -6.849 1.00 0.00 H new ATOM 552 N HIS A 30 -5.879 -14.962 -2.722 1.00 0.00 N ATOM 553 CA HIS A 30 -5.850 -16.375 -3.060 1.00 0.00 C ATOM 554 C HIS A 30 -5.602 -16.539 -4.561 1.00 0.00 C ATOM 555 O HIS A 30 -6.340 -17.248 -5.241 1.00 0.00 O ATOM 556 CB HIS A 30 -7.129 -17.073 -2.591 1.00 0.00 C ATOM 557 CG HIS A 30 -6.992 -18.569 -2.439 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.923 -19.162 -1.790 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.800 -19.584 -2.857 1.00 0.00 C ATOM 560 CE1 HIS A 30 -6.090 -20.476 -1.822 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.254 -20.735 -2.485 1.00 0.00 N ATOM 0 H HIS A 30 -5.245 -14.690 -1.971 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.027 -16.861 -2.536 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.433 -16.647 -1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.928 -16.862 -3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.727 -19.471 -3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.423 -21.212 -1.398 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.641 -21.661 -2.665 1.00 0.00 H new ATOM 569 N LEU A 31 -4.559 -15.871 -5.031 1.00 0.00 N ATOM 570 CA LEU A 31 -4.204 -15.934 -6.439 1.00 0.00 C ATOM 571 C LEU A 31 -3.581 -17.297 -6.744 1.00 0.00 C ATOM 572 O LEU A 31 -3.707 -18.232 -5.954 1.00 0.00 O ATOM 573 CB LEU A 31 -3.310 -14.751 -6.820 1.00 0.00 C ATOM 574 CG LEU A 31 -3.943 -13.698 -7.731 1.00 0.00 C ATOM 575 CD1 LEU A 31 -3.025 -12.484 -7.885 1.00 0.00 C ATOM 576 CD2 LEU A 31 -4.326 -14.302 -9.084 1.00 0.00 C ATOM 0 H LEU A 31 -3.949 -15.284 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.095 -15.844 -7.060 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.981 -14.260 -5.904 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.418 -15.139 -7.312 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.863 -13.349 -7.262 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.498 -11.750 -8.537 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.845 -12.037 -6.907 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.076 -12.798 -8.320 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.774 -13.532 -9.712 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.434 -14.696 -9.572 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.043 -15.109 -8.932 1.00 0.00 H new ATOM 588 N ARG A 32 -2.922 -17.368 -7.891 1.00 0.00 N ATOM 589 CA ARG A 32 -2.280 -18.602 -8.310 1.00 0.00 C ATOM 590 C ARG A 32 -0.806 -18.600 -7.900 1.00 0.00 C ATOM 591 O ARG A 32 0.038 -19.161 -8.597 1.00 0.00 O ATOM 592 CB ARG A 32 -2.381 -18.789 -9.825 1.00 0.00 C ATOM 593 CG ARG A 32 -2.735 -20.235 -10.177 1.00 0.00 C ATOM 594 CD ARG A 32 -4.181 -20.342 -10.666 1.00 0.00 C ATOM 595 NE ARG A 32 -4.227 -20.207 -12.139 1.00 0.00 N ATOM 596 CZ ARG A 32 -5.240 -20.660 -12.909 1.00 0.00 C ATOM 597 NH1 ARG A 32 -6.300 -21.282 -12.350 1.00 0.00 N ATOM 598 NH2 ARG A 32 -5.178 -20.486 -14.216 1.00 0.00 N ATOM 0 H ARG A 32 -2.819 -16.591 -8.543 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.796 -19.427 -7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.139 -18.117 -10.228 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.434 -18.519 -10.292 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.058 -20.601 -10.949 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.595 -20.871 -9.303 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.605 -21.301 -10.367 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.789 -19.566 -10.202 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.445 -19.743 -12.601 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.340 -21.413 -11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.061 -21.621 -12.939 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.373 -20.015 -14.630 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.935 -20.822 -14.812 1.00 0.00 H new ATOM 611 N GLN A 33 -0.541 -17.962 -6.769 1.00 0.00 N ATOM 612 CA GLN A 33 0.817 -17.878 -6.257 1.00 0.00 C ATOM 613 C GLN A 33 1.036 -18.923 -5.162 1.00 0.00 C ATOM 614 O GLN A 33 1.704 -18.652 -4.165 1.00 0.00 O ATOM 615 CB GLN A 33 1.122 -16.470 -5.742 1.00 0.00 C ATOM 616 CG GLN A 33 2.341 -15.878 -6.453 1.00 0.00 C ATOM 617 CD GLN A 33 1.916 -14.869 -7.521 1.00 0.00 C ATOM 618 OE1 GLN A 33 2.385 -13.744 -7.570 1.00 0.00 O ATOM 619 NE2 GLN A 33 1.004 -15.333 -8.372 1.00 0.00 N ATOM 0 H GLN A 33 -1.243 -17.498 -6.193 1.00 0.00 H new ATOM 0 HA GLN A 33 1.507 -18.087 -7.074 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.257 -15.826 -5.899 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.304 -16.503 -4.668 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.990 -15.391 -5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.922 -16.677 -6.913 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.653 -16.286 -8.274 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.656 -14.736 -9.122 1.00 0.00 H new ATOM 628 N TYR A 34 0.461 -20.096 -5.383 1.00 0.00 N ATOM 629 CA TYR A 34 0.586 -21.183 -4.427 1.00 0.00 C ATOM 630 C TYR A 34 1.857 -21.996 -4.683 1.00 0.00 C ATOM 631 O TYR A 34 1.839 -23.223 -4.609 1.00 0.00 O ATOM 632 CB TYR A 34 -0.632 -22.082 -4.650 1.00 0.00 C ATOM 633 CG TYR A 34 -0.463 -23.089 -5.788 1.00 0.00 C ATOM 634 CD1 TYR A 34 0.366 -22.796 -6.851 1.00 0.00 C ATOM 635 CD2 TYR A 34 -1.141 -24.291 -5.752 1.00 0.00 C ATOM 636 CE1 TYR A 34 0.526 -23.745 -7.923 1.00 0.00 C ATOM 637 CE2 TYR A 34 -0.981 -25.240 -6.824 1.00 0.00 C ATOM 638 CZ TYR A 34 -0.156 -24.921 -7.856 1.00 0.00 C ATOM 639 OH TYR A 34 -0.006 -25.816 -8.868 1.00 0.00 O ATOM 0 H TYR A 34 -0.093 -20.317 -6.210 1.00 0.00 H new ATOM 0 HA TYR A 34 0.640 -20.795 -3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.844 -22.624 -3.728 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.499 -21.456 -4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.895 -21.855 -6.880 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.791 -24.520 -4.921 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.172 -23.528 -8.761 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.505 -26.184 -6.808 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.551 -26.610 -8.686 1.00 0.00 H new