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= -0.636 K(o=-0.64,f=-0.002) USER MOD Single : A 29 MET CE :methyl 157:sc= -0.665 (180deg=-3.48!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0724 X(o=-0.072,f=-0.29) USER MOD Single : A 33 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.31) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.882 -5.928 -0.742 1.00 0.00 N ATOM 412 CA ALA A 22 -2.404 -6.276 0.568 1.00 0.00 C ATOM 413 C ALA A 22 -3.778 -5.631 0.755 1.00 0.00 C ATOM 414 O ALA A 22 -4.562 -6.062 1.599 1.00 0.00 O ATOM 415 CB ALA A 22 -1.407 -5.846 1.646 1.00 0.00 C ATOM 0 HA ALA A 22 -2.533 -7.355 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.799 -6.107 2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.457 -6.356 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.254 -4.768 1.591 1.00 0.00 H new ATOM 421 N ARG A 23 -4.028 -4.607 -0.048 1.00 0.00 N ATOM 422 CA ARG A 23 -5.295 -3.897 0.017 1.00 0.00 C ATOM 423 C ARG A 23 -6.300 -4.513 -0.958 1.00 0.00 C ATOM 424 O ARG A 23 -6.823 -3.825 -1.834 1.00 0.00 O ATOM 425 CB ARG A 23 -5.113 -2.415 -0.318 1.00 0.00 C ATOM 426 CG ARG A 23 -6.340 -1.603 0.104 1.00 0.00 C ATOM 427 CD ARG A 23 -7.024 -0.972 -1.109 1.00 0.00 C ATOM 428 NE ARG A 23 -8.014 0.035 -0.666 1.00 0.00 N ATOM 429 CZ ARG A 23 -7.703 1.302 -0.322 1.00 0.00 C ATOM 430 NH1 ARG A 23 -6.424 1.731 -0.367 1.00 0.00 N ATOM 431 NH2 ARG A 23 -8.669 2.117 0.060 1.00 0.00 N ATOM 0 H ARG A 23 -3.375 -4.252 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.672 -3.985 1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.227 -2.030 0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.946 -2.298 -1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.045 -2.248 0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.041 -0.823 0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.280 -0.503 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.517 -1.743 -1.700 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.993 -0.247 -0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.683 1.096 -0.663 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.198 2.691 -0.105 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.633 1.786 0.092 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.451 3.078 0.323 1.00 0.00 H new ATOM 444 N ASP A 24 -6.540 -5.803 -0.774 1.00 0.00 N ATOM 445 CA ASP A 24 -7.474 -6.520 -1.626 1.00 0.00 C ATOM 446 C ASP A 24 -8.169 -7.611 -0.810 1.00 0.00 C ATOM 447 O ASP A 24 -9.315 -7.445 -0.394 1.00 0.00 O ATOM 448 CB ASP A 24 -6.748 -7.193 -2.793 1.00 0.00 C ATOM 449 CG ASP A 24 -6.585 -6.323 -4.041 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.702 -5.454 -4.103 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.423 -6.569 -4.991 1.00 0.00 O ATOM 0 H ASP A 24 -6.104 -6.370 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.196 -5.802 -2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.760 -7.506 -2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.292 -8.097 -3.067 1.00 0.00 H new ATOM 457 N ILE A 25 -7.446 -8.703 -0.604 1.00 0.00 N ATOM 458 CA ILE A 25 -7.978 -9.821 0.156 1.00 0.00 C ATOM 459 C ILE A 25 -6.827 -10.570 0.828 1.00 0.00 C ATOM 460 O ILE A 25 -6.772 -10.660 2.054 1.00 0.00 O ATOM 461 CB ILE A 25 -8.851 -10.706 -0.735 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.082 -9.943 -1.230 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.232 -12.002 -0.017 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.777 -9.197 -2.530 1.00 0.00 C ATOM 0 H ILE A 25 -6.496 -8.837 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.632 -9.464 0.951 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.269 -10.983 -1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.906 -10.639 -1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.407 -9.235 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.853 -12.612 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.328 -12.553 0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.787 -11.765 0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.668 -8.663 -2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.969 -8.485 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -9.476 -9.911 -3.297 1.00 0.00 H new ATOM 476 N ILE A 26 -5.935 -11.089 -0.003 1.00 0.00 N ATOM 477 CA ILE A 26 -4.788 -11.827 0.496 1.00 0.00 C ATOM 478 C ILE A 26 -3.538 -11.406 -0.281 1.00 0.00 C ATOM 479 O ILE A 26 -2.781 -12.252 -0.754 1.00 0.00 O ATOM 480 CB ILE A 26 -5.059 -13.332 0.453 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.481 -13.646 0.921 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.009 -14.102 1.256 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.687 -13.220 2.376 1.00 0.00 C ATOM 0 H ILE A 26 -5.984 -11.013 -1.019 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.609 -11.588 1.544 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.979 -13.664 -0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.199 -13.132 0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.673 -14.714 0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.225 -15.169 1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.020 -13.913 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.032 -13.773 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.706 -13.455 2.683 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.984 -13.754 3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.518 -12.147 2.468 1.00 0.00 H new ATOM 495 N GLN A 27 -3.361 -10.097 -0.388 1.00 0.00 N ATOM 496 CA GLN A 27 -2.216 -9.553 -1.099 1.00 0.00 C ATOM 497 C GLN A 27 -2.258 -9.971 -2.570 1.00 0.00 C ATOM 498 O GLN A 27 -1.309 -9.730 -3.315 1.00 0.00 O ATOM 499 CB GLN A 27 -0.905 -9.987 -0.441 1.00 0.00 C ATOM 500 CG GLN A 27 0.296 -9.343 -1.136 1.00 0.00 C ATOM 501 CD GLN A 27 1.530 -9.367 -0.231 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.352 -8.465 -0.234 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.613 -10.447 0.541 1.00 0.00 N ATOM 0 H GLN A 27 -3.991 -9.398 0.005 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.265 -8.465 -1.050 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.913 -9.708 0.613 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.815 -11.072 -0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.511 -9.873 -2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.057 -8.314 -1.404 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.890 -11.165 0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.400 -10.558 1.180 1.00 0.00 H new ATOM 512 N ARG A 28 -3.366 -10.591 -2.945 1.00 0.00 N ATOM 513 CA ARG A 28 -3.543 -11.046 -4.314 1.00 0.00 C ATOM 514 C ARG A 28 -2.552 -12.166 -4.634 1.00 0.00 C ATOM 515 O ARG A 28 -1.748 -12.044 -5.556 1.00 0.00 O ATOM 516 CB ARG A 28 -3.343 -9.898 -5.305 1.00 0.00 C ATOM 517 CG ARG A 28 -4.286 -8.734 -4.995 1.00 0.00 C ATOM 518 CD ARG A 28 -4.921 -8.186 -6.274 1.00 0.00 C ATOM 519 NE ARG A 28 -4.031 -7.174 -6.887 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.037 -6.854 -8.198 1.00 0.00 C ATOM 521 NH1 ARG A 28 -4.889 -7.468 -9.048 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.198 -5.935 -8.638 1.00 0.00 N ATOM 0 H ARG A 28 -4.151 -10.789 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.562 -11.421 -4.410 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.310 -9.554 -5.264 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.521 -10.254 -6.320 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.067 -9.066 -4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.736 -7.941 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.101 -8.999 -6.978 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.890 -7.741 -6.047 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.371 -6.688 -6.280 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.533 -8.178 -8.700 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.888 -7.221 -10.038 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.557 -5.477 -7.990 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.191 -5.682 -9.626 1.00 0.00 H new ATOM 535 N MET A 29 -2.641 -13.233 -3.853 1.00 0.00 N ATOM 536 CA MET A 29 -1.761 -14.374 -4.042 1.00 0.00 C ATOM 537 C MET A 29 -2.388 -15.649 -3.476 1.00 0.00 C ATOM 538 O MET A 29 -2.350 -16.701 -4.113 1.00 0.00 O ATOM 539 CB MET A 29 -0.425 -14.110 -3.345 1.00 0.00 C ATOM 540 CG MET A 29 -0.632 -13.351 -2.033 1.00 0.00 C ATOM 541 SD MET A 29 0.947 -12.964 -1.295 1.00 0.00 S ATOM 542 CE MET A 29 1.778 -12.244 -2.702 1.00 0.00 C ATOM 0 H MET A 29 -3.309 -13.331 -3.088 1.00 0.00 H new ATOM 0 HA MET A 29 -1.602 -14.513 -5.111 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.079 -15.056 -3.146 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.225 -13.534 -4.004 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.191 -12.434 -2.218 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.226 -13.953 -1.345 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.582 -11.594 -2.356 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.194 -13.037 -3.323 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.066 -11.661 -3.286 1.00 0.00 H new ATOM 552 N HIS A 30 -2.952 -15.516 -2.284 1.00 0.00 N ATOM 553 CA HIS A 30 -3.587 -16.644 -1.625 1.00 0.00 C ATOM 554 C HIS A 30 -5.106 -16.531 -1.764 1.00 0.00 C ATOM 555 O HIS A 30 -5.848 -17.304 -1.160 1.00 0.00 O ATOM 556 CB HIS A 30 -3.131 -16.749 -0.169 1.00 0.00 C ATOM 557 CG HIS A 30 -2.781 -18.153 0.266 1.00 0.00 C ATOM 558 ND1 HIS A 30 -1.869 -18.941 -0.414 1.00 0.00 N ATOM 559 CD2 HIS A 30 -3.227 -18.898 1.317 1.00 0.00 C ATOM 560 CE1 HIS A 30 -1.780 -20.108 0.208 1.00 0.00 C ATOM 561 NE2 HIS A 30 -2.623 -20.079 1.281 1.00 0.00 N ATOM 0 H HIS A 30 -2.982 -14.643 -1.757 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.281 -17.572 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.262 -16.108 -0.024 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.921 -16.366 0.477 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.950 -18.581 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.151 -20.936 -0.083 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.765 -20.840 1.946 1.00 0.00 H new ATOM 569 N LEU A 31 -5.525 -15.562 -2.564 1.00 0.00 N ATOM 570 CA LEU A 31 -6.943 -15.337 -2.790 1.00 0.00 C ATOM 571 C LEU A 31 -7.587 -16.634 -3.286 1.00 0.00 C ATOM 572 O LEU A 31 -6.978 -17.700 -3.214 1.00 0.00 O ATOM 573 CB LEU A 31 -7.154 -14.148 -3.730 1.00 0.00 C ATOM 574 CG LEU A 31 -7.651 -12.857 -3.076 1.00 0.00 C ATOM 575 CD1 LEU A 31 -6.845 -11.651 -3.561 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.152 -12.671 -3.301 1.00 0.00 C ATOM 0 H LEU A 31 -4.907 -14.923 -3.064 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.440 -15.069 -1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.211 -13.937 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.868 -14.441 -4.499 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.494 -12.937 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.219 -10.747 -3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.794 -11.789 -3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.947 -11.556 -4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.479 -11.746 -2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.356 -12.622 -4.371 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.692 -13.513 -2.867 1.00 0.00 H new ATOM 588 N ARG A 32 -8.810 -16.500 -3.775 1.00 0.00 N ATOM 589 CA ARG A 32 -9.543 -17.647 -4.282 1.00 0.00 C ATOM 590 C ARG A 32 -10.502 -17.216 -5.394 1.00 0.00 C ATOM 591 O ARG A 32 -11.480 -17.906 -5.678 1.00 0.00 O ATOM 592 CB ARG A 32 -10.340 -18.327 -3.167 1.00 0.00 C ATOM 593 CG ARG A 32 -10.091 -19.837 -3.158 1.00 0.00 C ATOM 594 CD ARG A 32 -8.920 -20.194 -2.239 1.00 0.00 C ATOM 595 NE ARG A 32 -9.336 -21.231 -1.270 1.00 0.00 N ATOM 596 CZ ARG A 32 -8.476 -22.028 -0.599 1.00 0.00 C ATOM 597 NH1 ARG A 32 -7.144 -21.913 -0.790 1.00 0.00 N ATOM 598 NH2 ARG A 32 -8.958 -22.923 0.244 1.00 0.00 N ATOM 0 H ARG A 32 -9.312 -15.614 -3.831 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.816 -18.356 -4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.059 -17.903 -2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.403 -18.131 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.990 -20.356 -2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.881 -20.181 -4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.079 -20.554 -2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.579 -19.305 -1.709 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.334 -21.352 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.781 -21.221 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.501 -22.519 -0.279 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.966 -23.005 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.323 -23.533 0.759 1.00 0.00 H new ATOM 611 N GLN A 33 -10.188 -16.077 -5.994 1.00 0.00 N ATOM 612 CA GLN A 33 -11.009 -15.546 -7.068 1.00 0.00 C ATOM 613 C GLN A 33 -12.491 -15.771 -6.765 1.00 0.00 C ATOM 614 O GLN A 33 -13.211 -16.361 -7.570 1.00 0.00 O ATOM 615 CB GLN A 33 -10.623 -16.167 -8.412 1.00 0.00 C ATOM 616 CG GLN A 33 -9.700 -15.236 -9.201 1.00 0.00 C ATOM 617 CD GLN A 33 -8.636 -14.619 -8.292 1.00 0.00 C ATOM 618 OE1 GLN A 33 -8.637 -13.432 -8.009 1.00 0.00 O ATOM 619 NE2 GLN A 33 -7.730 -15.487 -7.851 1.00 0.00 N ATOM 0 H GLN A 33 -9.376 -15.507 -5.756 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.832 -14.473 -7.137 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.126 -17.123 -8.246 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.522 -16.372 -8.993 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.218 -15.792 -10.005 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.288 -14.445 -9.668 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -7.787 -16.468 -8.126 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.978 -15.172 -7.238 1.00 0.00 H new ATOM 628 N TYR A 34 -12.905 -15.292 -5.601 1.00 0.00 N ATOM 629 CA TYR A 34 -14.289 -15.435 -5.182 1.00 0.00 C ATOM 630 C TYR A 34 -15.226 -14.665 -6.114 1.00 0.00 C ATOM 631 O TYR A 34 -16.445 -14.808 -6.031 1.00 0.00 O ATOM 632 CB TYR A 34 -14.370 -14.826 -3.781 1.00 0.00 C ATOM 633 CG TYR A 34 -14.147 -15.834 -2.650 1.00 0.00 C ATOM 634 CD1 TYR A 34 -14.902 -16.988 -2.596 1.00 0.00 C ATOM 635 CD2 TYR A 34 -13.191 -15.589 -1.685 1.00 0.00 C ATOM 636 CE1 TYR A 34 -14.693 -17.936 -1.533 1.00 0.00 C ATOM 637 CE2 TYR A 34 -12.982 -16.537 -0.622 1.00 0.00 C ATOM 638 CZ TYR A 34 -13.742 -17.664 -0.599 1.00 0.00 C ATOM 639 OH TYR A 34 -13.545 -18.559 0.406 1.00 0.00 O ATOM 0 H TYR A 34 -12.306 -14.804 -4.935 1.00 0.00 H new ATOM 0 HA TYR A 34 -14.590 -16.483 -5.201 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -13.628 -14.032 -3.698 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -15.348 -14.363 -3.653 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -15.650 -17.180 -3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.600 -14.686 -1.727 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.278 -18.842 -1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -12.238 -16.357 0.140 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.835 -18.235 0.998 1.00 0.00 H new