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= -2.15! C(o=-2.1!,f=-4.7!) USER MOD Single : A 29 MET CE :methyl 175:sc= 0 (180deg=-0.0257) USER MOD Single : A 30 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.27) USER MOD Single : A 33 GLN : amide:sc= -2.96 K(o=-3,f=-0.52) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -0.886 -6.030 -1.472 1.00 0.00 N ATOM 412 CA ALA A 22 -0.653 -6.763 -0.239 1.00 0.00 C ATOM 413 C ALA A 22 -0.932 -8.249 -0.475 1.00 0.00 C ATOM 414 O ALA A 22 -0.204 -9.107 0.024 1.00 0.00 O ATOM 415 CB ALA A 22 -1.522 -6.177 0.875 1.00 0.00 C ATOM 0 HA ALA A 22 0.387 -6.668 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.347 -6.727 1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.266 -5.128 1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.573 -6.258 0.598 1.00 0.00 H new ATOM 421 N ARG A 23 -1.987 -8.508 -1.234 1.00 0.00 N ATOM 422 CA ARG A 23 -2.370 -9.875 -1.541 1.00 0.00 C ATOM 423 C ARG A 23 -3.757 -9.906 -2.186 1.00 0.00 C ATOM 424 O ARG A 23 -4.583 -10.754 -1.852 1.00 0.00 O ATOM 425 CB ARG A 23 -2.383 -10.740 -0.279 1.00 0.00 C ATOM 426 CG ARG A 23 -1.525 -11.994 -0.465 1.00 0.00 C ATOM 427 CD ARG A 23 -0.038 -11.636 -0.518 1.00 0.00 C ATOM 428 NE ARG A 23 0.761 -12.843 -0.827 1.00 0.00 N ATOM 429 CZ ARG A 23 2.011 -12.813 -1.336 1.00 0.00 C ATOM 430 NH1 ARG A 23 2.616 -11.635 -1.599 1.00 0.00 N ATOM 431 NH2 ARG A 23 2.633 -13.953 -1.573 1.00 0.00 N ATOM 0 H ARG A 23 -2.588 -7.794 -1.645 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.633 -10.277 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.010 -10.162 0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.407 -11.028 -0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.707 -12.689 0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.813 -12.504 -1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.134 -10.872 -1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.278 -11.215 0.437 1.00 0.00 H new ATOM 0 HE ARG A 23 0.341 -13.754 -0.644 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.128 -10.759 -1.413 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.561 -11.621 -1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.169 -14.839 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.578 -13.948 -1.957 1.00 0.00 H new ATOM 444 N ASP A 24 -3.970 -8.969 -3.099 1.00 0.00 N ATOM 445 CA ASP A 24 -5.243 -8.878 -3.793 1.00 0.00 C ATOM 446 C ASP A 24 -5.025 -8.244 -5.169 1.00 0.00 C ATOM 447 O ASP A 24 -5.196 -8.903 -6.194 1.00 0.00 O ATOM 448 CB ASP A 24 -6.231 -8.001 -3.021 1.00 0.00 C ATOM 449 CG ASP A 24 -7.371 -8.758 -2.337 1.00 0.00 C ATOM 450 OD1 ASP A 24 -7.756 -8.443 -1.201 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.876 -9.723 -3.027 1.00 0.00 O ATOM 0 H ASP A 24 -3.283 -8.267 -3.374 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.649 -9.885 -3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.682 -7.441 -2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.660 -7.272 -3.708 1.00 0.00 H new ATOM 457 N ILE A 25 -4.649 -6.974 -5.147 1.00 0.00 N ATOM 458 CA ILE A 25 -4.405 -6.244 -6.379 1.00 0.00 C ATOM 459 C ILE A 25 -4.432 -4.742 -6.092 1.00 0.00 C ATOM 460 O ILE A 25 -3.547 -4.007 -6.530 1.00 0.00 O ATOM 461 CB ILE A 25 -5.391 -6.681 -7.465 1.00 0.00 C ATOM 462 CG1 ILE A 25 -4.704 -7.562 -8.509 1.00 0.00 C ATOM 463 CG2 ILE A 25 -6.079 -5.470 -8.099 1.00 0.00 C ATOM 464 CD1 ILE A 25 -3.312 -7.025 -8.849 1.00 0.00 C ATOM 0 H ILE A 25 -4.507 -6.432 -4.295 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.414 -6.476 -6.769 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.168 -7.285 -6.997 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.622 -8.582 -8.133 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.312 -7.603 -9.412 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.774 -5.808 -8.867 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.624 -4.919 -7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.329 -4.820 -8.549 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.845 -7.670 -9.594 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.399 -6.014 -9.248 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.699 -7.008 -7.948 1.00 0.00 H new ATOM 476 N ILE A 26 -5.456 -4.331 -5.359 1.00 0.00 N ATOM 477 CA ILE A 26 -5.609 -2.929 -5.008 1.00 0.00 C ATOM 478 C ILE A 26 -6.001 -2.817 -3.533 1.00 0.00 C ATOM 479 O ILE A 26 -6.692 -1.878 -3.140 1.00 0.00 O ATOM 480 CB ILE A 26 -6.591 -2.243 -5.959 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.062 -2.254 -7.395 1.00 0.00 C ATOM 482 CG2 ILE A 26 -6.920 -0.827 -5.481 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.115 -2.797 -8.363 1.00 0.00 C ATOM 0 H ILE A 26 -6.188 -4.944 -4.999 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.663 -2.401 -5.128 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.522 -2.809 -5.954 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.779 -1.244 -7.690 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.162 -2.866 -7.450 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.620 -0.362 -6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.369 -0.873 -4.489 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.005 -0.236 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.714 -2.794 -9.376 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.378 -3.816 -8.080 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.004 -2.168 -8.323 1.00 0.00 H new ATOM 495 N GLN A 27 -5.543 -3.787 -2.756 1.00 0.00 N ATOM 496 CA GLN A 27 -5.837 -3.810 -1.334 1.00 0.00 C ATOM 497 C GLN A 27 -7.325 -4.083 -1.104 1.00 0.00 C ATOM 498 O GLN A 27 -7.777 -4.156 0.038 1.00 0.00 O ATOM 499 CB GLN A 27 -5.410 -2.502 -0.665 1.00 0.00 C ATOM 500 CG GLN A 27 -5.789 -2.494 0.818 1.00 0.00 C ATOM 501 CD GLN A 27 -5.065 -1.373 1.563 1.00 0.00 C ATOM 502 OE1 GLN A 27 -5.667 -0.533 2.211 1.00 0.00 O ATOM 503 NE2 GLN A 27 -3.740 -1.405 1.435 1.00 0.00 N ATOM 0 H GLN A 27 -4.970 -4.564 -3.085 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.265 -4.617 -0.877 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.333 -2.371 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.884 -1.660 -1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.867 -2.367 0.921 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.537 -3.455 1.266 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.299 -2.136 0.877 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.166 -0.698 1.895 1.00 0.00 H new ATOM 512 N ARG A 28 -8.045 -4.228 -2.207 1.00 0.00 N ATOM 513 CA ARG A 28 -9.473 -4.491 -2.140 1.00 0.00 C ATOM 514 C ARG A 28 -10.040 -4.701 -3.545 1.00 0.00 C ATOM 515 O ARG A 28 -11.231 -4.494 -3.775 1.00 0.00 O ATOM 516 CB ARG A 28 -10.214 -3.337 -1.464 1.00 0.00 C ATOM 517 CG ARG A 28 -9.622 -1.988 -1.876 1.00 0.00 C ATOM 518 CD ARG A 28 -8.971 -1.287 -0.681 1.00 0.00 C ATOM 519 NE ARG A 28 -9.040 0.181 -0.857 1.00 0.00 N ATOM 520 CZ ARG A 28 -8.217 1.056 -0.242 1.00 0.00 C ATOM 521 NH1 ARG A 28 -7.253 0.617 0.596 1.00 0.00 N ATOM 522 NH2 ARG A 28 -8.368 2.348 -0.472 1.00 0.00 N ATOM 0 H ARG A 28 -7.666 -4.168 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 28 -9.617 -5.395 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.270 -3.372 -1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.156 -3.448 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.882 -2.136 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.406 -1.354 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.477 -1.575 0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.932 -1.602 -0.586 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.754 0.555 -1.482 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.143 -0.382 0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.635 1.285 1.057 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.098 2.671 -1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.754 3.022 -0.015 1.00 0.00 H new ATOM 535 N MET A 29 -9.161 -5.108 -4.449 1.00 0.00 N ATOM 536 CA MET A 29 -9.560 -5.348 -5.826 1.00 0.00 C ATOM 537 C MET A 29 -10.657 -4.372 -6.256 1.00 0.00 C ATOM 538 O MET A 29 -11.545 -4.733 -7.028 1.00 0.00 O ATOM 539 CB MET A 29 -10.068 -6.784 -5.968 1.00 0.00 C ATOM 540 CG MET A 29 -11.060 -7.127 -4.855 1.00 0.00 C ATOM 541 SD MET A 29 -11.693 -8.779 -5.090 1.00 0.00 S ATOM 542 CE MET A 29 -13.186 -8.412 -5.999 1.00 0.00 C ATOM 0 H MET A 29 -8.174 -5.278 -4.255 1.00 0.00 H new ATOM 0 HA MET A 29 -8.693 -5.196 -6.468 1.00 0.00 H new ATOM 0 HB2 MET A 29 -10.547 -6.910 -6.939 1.00 0.00 H new ATOM 0 HB3 MET A 29 -9.227 -7.476 -5.936 1.00 0.00 H new ATOM 0 HG2 MET A 29 -10.571 -7.051 -3.884 1.00 0.00 H new ATOM 0 HG3 MET A 29 -11.881 -6.410 -4.855 1.00 0.00 H new ATOM 0 HE1 MET A 29 -13.663 -9.343 -6.306 1.00 0.00 H new ATOM 0 HE2 MET A 29 -13.869 -7.847 -5.364 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.939 -7.822 -6.882 1.00 0.00 H new ATOM 552 N HIS A 30 -10.562 -3.157 -5.737 1.00 0.00 N ATOM 553 CA HIS A 30 -11.535 -2.128 -6.059 1.00 0.00 C ATOM 554 C HIS A 30 -12.902 -2.519 -5.491 1.00 0.00 C ATOM 555 O HIS A 30 -13.891 -2.562 -6.220 1.00 0.00 O ATOM 556 CB HIS A 30 -11.571 -1.865 -7.565 1.00 0.00 C ATOM 557 CG HIS A 30 -12.220 -0.555 -7.945 1.00 0.00 C ATOM 558 ND1 HIS A 30 -12.044 0.608 -7.215 1.00 0.00 N ATOM 559 CD2 HIS A 30 -13.043 -0.236 -8.984 1.00 0.00 C ATOM 560 CE1 HIS A 30 -12.735 1.576 -7.798 1.00 0.00 C ATOM 561 NE2 HIS A 30 -13.354 1.051 -8.893 1.00 0.00 N ATOM 0 H HIS A 30 -9.826 -2.862 -5.096 1.00 0.00 H new ATOM 0 HA HIS A 30 -11.242 -1.187 -5.593 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.551 -1.879 -7.950 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -12.107 -2.679 -8.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -13.384 -0.915 -9.751 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -12.797 2.601 -7.464 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -13.957 1.563 -9.537 1.00 0.00 H new ATOM 569 N LEU A 31 -12.912 -2.793 -4.195 1.00 0.00 N ATOM 570 CA LEU A 31 -14.140 -3.180 -3.522 1.00 0.00 C ATOM 571 C LEU A 31 -14.730 -1.961 -2.809 1.00 0.00 C ATOM 572 O LEU A 31 -14.289 -0.835 -3.030 1.00 0.00 O ATOM 573 CB LEU A 31 -13.892 -4.373 -2.597 1.00 0.00 C ATOM 574 CG LEU A 31 -14.282 -5.744 -3.152 1.00 0.00 C ATOM 575 CD1 LEU A 31 -13.925 -6.856 -2.164 1.00 0.00 C ATOM 576 CD2 LEU A 31 -15.760 -5.777 -3.543 1.00 0.00 C ATOM 0 H LEU A 31 -12.089 -2.755 -3.593 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.882 -3.517 -4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.833 -4.395 -2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -14.441 -4.209 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 31 -13.706 -5.922 -4.060 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -14.212 -7.821 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.851 -6.847 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -14.457 -6.694 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -16.011 -6.763 -3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -16.373 -5.568 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.951 -5.024 -4.307 1.00 0.00 H new ATOM 588 N ARG A 32 -15.719 -2.229 -1.969 1.00 0.00 N ATOM 589 CA ARG A 32 -16.375 -1.168 -1.221 1.00 0.00 C ATOM 590 C ARG A 32 -17.204 -1.758 -0.079 1.00 0.00 C ATOM 591 O ARG A 32 -18.365 -1.395 0.100 1.00 0.00 O ATOM 592 CB ARG A 32 -17.285 -0.338 -2.129 1.00 0.00 C ATOM 593 CG ARG A 32 -17.897 0.837 -1.362 1.00 0.00 C ATOM 594 CD ARG A 32 -17.252 2.159 -1.780 1.00 0.00 C ATOM 595 NE ARG A 32 -17.920 2.688 -2.990 1.00 0.00 N ATOM 596 CZ ARG A 32 -17.900 3.987 -3.359 1.00 0.00 C ATOM 597 NH1 ARG A 32 -17.246 4.901 -2.613 1.00 0.00 N ATOM 598 NH2 ARG A 32 -18.531 4.350 -4.461 1.00 0.00 N ATOM 0 H ARG A 32 -16.082 -3.165 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.599 -0.520 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -16.714 0.035 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -18.079 -0.969 -2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -18.970 0.877 -1.547 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -17.764 0.686 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -17.327 2.882 -0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -16.190 2.009 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 32 -18.427 2.030 -3.582 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.761 4.613 -1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.236 5.880 -2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.024 3.653 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.525 5.327 -4.753 1.00 0.00 H new ATOM 611 N GLN A 33 -16.575 -2.658 0.663 1.00 0.00 N ATOM 612 CA GLN A 33 -17.241 -3.301 1.783 1.00 0.00 C ATOM 613 C GLN A 33 -18.601 -3.851 1.347 1.00 0.00 C ATOM 614 O GLN A 33 -19.640 -3.388 1.817 1.00 0.00 O ATOM 615 CB GLN A 33 -17.391 -2.336 2.960 1.00 0.00 C ATOM 616 CG GLN A 33 -16.143 -2.353 3.846 1.00 0.00 C ATOM 617 CD GLN A 33 -14.940 -1.757 3.112 1.00 0.00 C ATOM 618 OE1 GLN A 33 -14.556 -0.619 3.318 1.00 0.00 O ATOM 619 NE2 GLN A 33 -14.371 -2.589 2.244 1.00 0.00 N ATOM 0 H GLN A 33 -15.612 -2.957 0.510 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.624 -4.135 2.117 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -17.563 -1.326 2.587 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -18.265 -2.611 3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -16.333 -1.788 4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -15.920 -3.377 4.146 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.744 -3.530 2.120 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.562 -2.286 1.702 1.00 0.00 H new ATOM 628 N TYR A 34 -18.551 -4.828 0.455 1.00 0.00 N ATOM 629 CA TYR A 34 -19.766 -5.444 -0.049 1.00 0.00 C ATOM 630 C TYR A 34 -20.341 -6.433 0.967 1.00 0.00 C ATOM 631 O TYR A 34 -21.448 -6.939 0.788 1.00 0.00 O ATOM 632 CB TYR A 34 -19.360 -6.207 -1.312 1.00 0.00 C ATOM 633 CG TYR A 34 -18.774 -7.594 -1.039 1.00 0.00 C ATOM 634 CD1 TYR A 34 -17.437 -7.729 -0.725 1.00 0.00 C ATOM 635 CD2 TYR A 34 -19.583 -8.710 -1.107 1.00 0.00 C ATOM 636 CE1 TYR A 34 -16.886 -9.035 -0.469 1.00 0.00 C ATOM 637 CE2 TYR A 34 -19.031 -10.016 -0.851 1.00 0.00 C ATOM 638 CZ TYR A 34 -17.710 -10.113 -0.545 1.00 0.00 C ATOM 639 OH TYR A 34 -17.189 -11.346 -0.302 1.00 0.00 O ATOM 0 H TYR A 34 -17.688 -5.209 0.068 1.00 0.00 H new ATOM 0 HA TYR A 34 -20.527 -4.688 -0.244 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -20.233 -6.313 -1.957 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -18.627 -5.616 -1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.804 -6.856 -0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -20.630 -8.604 -1.352 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.841 -9.155 -0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -19.653 -10.898 -0.901 1.00 0.00 H new ATOM 0 HH TYR A 34 -17.893 -12.022 -0.391 1.00 0.00 H new