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= -0.845! X(o=-0.85!,f=-0.79) USER MOD Single : A 29 MET CE :methyl -152:sc= -2.78 (180deg=-4.87!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0779 X(o=-0.078,f=-0.21) USER MOD Single : A 33 GLN : amide:sc= -4.43! K(o=-4.4!,f=-0.55) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.554 -5.975 -1.042 1.00 0.00 N ATOM 412 CA ALA A 22 -1.982 -6.320 0.302 1.00 0.00 C ATOM 413 C ALA A 22 -3.329 -5.654 0.591 1.00 0.00 C ATOM 414 O ALA A 22 -4.021 -6.029 1.536 1.00 0.00 O ATOM 415 CB ALA A 22 -0.901 -5.906 1.304 1.00 0.00 C ATOM 0 HA ALA A 22 -2.120 -7.397 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.222 -6.165 2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.028 -6.428 1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.738 -4.830 1.240 1.00 0.00 H new ATOM 421 N ARG A 23 -3.661 -4.678 -0.241 1.00 0.00 N ATOM 422 CA ARG A 23 -4.913 -3.957 -0.088 1.00 0.00 C ATOM 423 C ARG A 23 -6.003 -4.596 -0.951 1.00 0.00 C ATOM 424 O ARG A 23 -6.684 -3.906 -1.709 1.00 0.00 O ATOM 425 CB ARG A 23 -4.755 -2.487 -0.484 1.00 0.00 C ATOM 426 CG ARG A 23 -4.643 -2.339 -2.003 1.00 0.00 C ATOM 427 CD ARG A 23 -5.737 -1.417 -2.545 1.00 0.00 C ATOM 428 NE ARG A 23 -5.513 -0.032 -2.071 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.712 0.860 -2.690 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.049 0.520 -3.816 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.586 2.071 -2.179 1.00 0.00 N ATOM 0 H ARG A 23 -3.084 -4.370 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.199 -4.010 0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.609 -1.915 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.867 -2.071 -0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.663 -1.938 -2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.721 -3.319 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.738 -1.442 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.715 -1.768 -2.218 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.995 0.266 -1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.152 -0.417 -4.205 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.445 1.200 -4.278 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.090 2.321 -1.328 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.984 2.757 -2.635 1.00 0.00 H new ATOM 444 N ASP A 24 -6.134 -5.907 -0.807 1.00 0.00 N ATOM 445 CA ASP A 24 -7.129 -6.646 -1.564 1.00 0.00 C ATOM 446 C ASP A 24 -7.835 -7.638 -0.637 1.00 0.00 C ATOM 447 O ASP A 24 -8.951 -7.388 -0.188 1.00 0.00 O ATOM 448 CB ASP A 24 -6.481 -7.439 -2.700 1.00 0.00 C ATOM 449 CG ASP A 24 -6.379 -6.694 -4.033 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.275 -6.429 -4.534 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.508 -6.377 -4.569 1.00 0.00 O ATOM 0 H ASP A 24 -5.568 -6.476 -0.177 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.835 -5.929 -1.983 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.479 -7.737 -2.390 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.052 -8.355 -2.855 1.00 0.00 H new ATOM 457 N ILE A 25 -7.153 -8.745 -0.379 1.00 0.00 N ATOM 458 CA ILE A 25 -7.701 -9.776 0.485 1.00 0.00 C ATOM 459 C ILE A 25 -6.558 -10.466 1.235 1.00 0.00 C ATOM 460 O ILE A 25 -6.490 -10.407 2.461 1.00 0.00 O ATOM 461 CB ILE A 25 -8.579 -10.739 -0.317 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.598 -9.973 -1.163 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.248 -11.764 0.599 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.639 -9.284 -0.277 1.00 0.00 C ATOM 0 H ILE A 25 -6.226 -8.950 -0.753 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.357 -9.335 1.235 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.940 -11.293 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.084 -9.229 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.095 -10.659 -1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.866 -12.436 0.003 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.483 -12.340 1.120 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.872 -11.248 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.351 -8.747 -0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.167 -10.033 0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.141 -8.581 0.391 1.00 0.00 H new ATOM 476 N ILE A 26 -5.690 -11.105 0.465 1.00 0.00 N ATOM 477 CA ILE A 26 -4.554 -11.806 1.040 1.00 0.00 C ATOM 478 C ILE A 26 -3.315 -11.555 0.179 1.00 0.00 C ATOM 479 O ILE A 26 -2.606 -12.491 -0.183 1.00 0.00 O ATOM 480 CB ILE A 26 -4.879 -13.289 1.231 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.333 -13.480 1.669 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.896 -13.946 2.202 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.569 -12.884 3.060 1.00 0.00 C ATOM 0 H ILE A 26 -5.750 -11.152 -0.552 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.334 -11.421 2.036 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.764 -13.790 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.999 -13.006 0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.577 -14.542 1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.150 -14.999 2.320 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.883 -13.859 1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.954 -13.449 3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.610 -13.033 3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.919 -13.377 3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.347 -11.817 3.041 1.00 0.00 H new ATOM 495 N GLN A 27 -3.092 -10.284 -0.124 1.00 0.00 N ATOM 496 CA GLN A 27 -1.951 -9.897 -0.935 1.00 0.00 C ATOM 497 C GLN A 27 -2.017 -10.579 -2.303 1.00 0.00 C ATOM 498 O GLN A 27 -1.053 -10.541 -3.067 1.00 0.00 O ATOM 499 CB GLN A 27 -0.636 -10.221 -0.223 1.00 0.00 C ATOM 500 CG GLN A 27 0.561 -9.691 -1.015 1.00 0.00 C ATOM 501 CD GLN A 27 1.436 -10.840 -1.520 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.081 -11.544 -0.761 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.421 -10.991 -2.842 1.00 0.00 N ATOM 0 H GLN A 27 -3.683 -9.509 0.178 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.987 -8.818 -1.086 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.640 -9.781 0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.543 -11.300 -0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.209 -9.099 -1.860 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.154 -9.028 -0.385 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.859 -10.367 -3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.972 -11.731 -3.277 1.00 0.00 H new ATOM 512 N ARG A 28 -3.163 -11.189 -2.570 1.00 0.00 N ATOM 513 CA ARG A 28 -3.366 -11.879 -3.832 1.00 0.00 C ATOM 514 C ARG A 28 -2.836 -13.312 -3.745 1.00 0.00 C ATOM 515 O ARG A 28 -2.390 -13.875 -4.745 1.00 0.00 O ATOM 516 CB ARG A 28 -2.662 -11.151 -4.979 1.00 0.00 C ATOM 517 CG ARG A 28 -2.799 -9.634 -4.831 1.00 0.00 C ATOM 518 CD ARG A 28 -3.370 -9.009 -6.105 1.00 0.00 C ATOM 519 NE ARG A 28 -4.739 -8.505 -5.853 1.00 0.00 N ATOM 520 CZ ARG A 28 -5.854 -9.260 -5.955 1.00 0.00 C ATOM 521 NH1 ARG A 28 -5.772 -10.561 -6.307 1.00 0.00 N ATOM 522 NH2 ARG A 28 -7.027 -8.706 -5.706 1.00 0.00 N ATOM 0 H ARG A 28 -3.960 -11.219 -1.934 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.437 -11.895 -4.031 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.607 -11.425 -4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.088 -11.467 -5.931 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.449 -9.405 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.825 -9.197 -4.612 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.729 -8.193 -6.438 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.388 -9.748 -6.906 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.847 -7.527 -5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.862 -10.981 -6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.620 -11.124 -6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.081 -7.722 -5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.879 -9.262 -5.778 1.00 0.00 H new ATOM 535 N MET A 29 -2.902 -13.861 -2.541 1.00 0.00 N ATOM 536 CA MET A 29 -2.435 -15.218 -2.311 1.00 0.00 C ATOM 537 C MET A 29 -1.176 -15.510 -3.131 1.00 0.00 C ATOM 538 O MET A 29 -0.929 -16.655 -3.508 1.00 0.00 O ATOM 539 CB MET A 29 -3.535 -16.209 -2.693 1.00 0.00 C ATOM 540 CG MET A 29 -4.132 -15.867 -4.060 1.00 0.00 C ATOM 541 SD MET A 29 -5.346 -17.091 -4.520 1.00 0.00 S ATOM 542 CE MET A 29 -5.913 -16.400 -6.065 1.00 0.00 C ATOM 0 H MET A 29 -3.272 -13.391 -1.715 1.00 0.00 H new ATOM 0 HA MET A 29 -2.191 -15.324 -1.254 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.128 -17.220 -2.713 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.319 -16.196 -1.936 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.593 -14.880 -4.028 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.343 -15.826 -4.811 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.944 -16.705 -6.243 1.00 0.00 H new ATOM 0 HE2 MET A 29 -5.859 -15.312 -6.019 1.00 0.00 H new ATOM 0 HE3 MET A 29 -5.283 -16.761 -6.878 1.00 0.00 H new ATOM 552 N HIS A 30 -0.415 -14.456 -3.383 1.00 0.00 N ATOM 553 CA HIS A 30 0.812 -14.586 -4.151 1.00 0.00 C ATOM 554 C HIS A 30 0.473 -14.783 -5.630 1.00 0.00 C ATOM 555 O HIS A 30 0.987 -15.697 -6.271 1.00 0.00 O ATOM 556 CB HIS A 30 1.689 -15.707 -3.589 1.00 0.00 C ATOM 557 CG HIS A 30 3.137 -15.623 -4.010 1.00 0.00 C ATOM 558 ND1 HIS A 30 3.858 -14.442 -3.984 1.00 0.00 N ATOM 559 CD2 HIS A 30 3.990 -16.586 -4.465 1.00 0.00 C ATOM 560 CE1 HIS A 30 5.088 -14.694 -4.408 1.00 0.00 C ATOM 561 NE2 HIS A 30 5.167 -16.023 -4.706 1.00 0.00 N ATOM 0 H HIS A 30 -0.624 -13.508 -3.069 1.00 0.00 H new ATOM 0 HA HIS A 30 1.397 -13.670 -4.067 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.636 -15.685 -2.501 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.283 -16.667 -3.909 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.748 -17.629 -4.605 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.887 -13.974 -4.501 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.995 -16.505 -5.057 1.00 0.00 H new ATOM 569 N LEU A 31 -0.390 -13.909 -6.127 1.00 0.00 N ATOM 570 CA LEU A 31 -0.804 -13.976 -7.519 1.00 0.00 C ATOM 571 C LEU A 31 0.068 -13.034 -8.350 1.00 0.00 C ATOM 572 O LEU A 31 1.090 -12.543 -7.873 1.00 0.00 O ATOM 573 CB LEU A 31 -2.303 -13.697 -7.646 1.00 0.00 C ATOM 574 CG LEU A 31 -3.198 -14.923 -7.838 1.00 0.00 C ATOM 575 CD1 LEU A 31 -4.632 -14.507 -8.172 1.00 0.00 C ATOM 576 CD2 LEU A 31 -2.615 -15.868 -8.891 1.00 0.00 C ATOM 0 H LEU A 31 -0.814 -13.151 -5.592 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.656 -14.981 -7.913 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.631 -13.168 -6.751 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.457 -13.023 -8.489 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.233 -15.472 -6.897 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.248 -15.397 -8.304 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.035 -13.904 -7.358 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.636 -13.923 -9.093 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.270 -16.731 -9.008 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.531 -15.344 -9.843 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.628 -16.203 -8.573 1.00 0.00 H new ATOM 588 N ARG A 32 -0.366 -12.810 -9.582 1.00 0.00 N ATOM 589 CA ARG A 32 0.363 -11.936 -10.486 1.00 0.00 C ATOM 590 C ARG A 32 -0.389 -11.798 -11.811 1.00 0.00 C ATOM 591 O ARG A 32 -0.018 -12.419 -12.807 1.00 0.00 O ATOM 592 CB ARG A 32 1.769 -12.475 -10.758 1.00 0.00 C ATOM 593 CG ARG A 32 2.780 -11.333 -10.879 1.00 0.00 C ATOM 594 CD ARG A 32 2.670 -10.644 -12.241 1.00 0.00 C ATOM 595 NE ARG A 32 3.227 -11.519 -13.296 1.00 0.00 N ATOM 596 CZ ARG A 32 4.546 -11.720 -13.496 1.00 0.00 C ATOM 597 NH1 ARG A 32 5.458 -11.107 -12.712 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.932 -12.522 -14.469 1.00 0.00 N ATOM 0 H ARG A 32 -1.214 -13.219 -9.975 1.00 0.00 H new ATOM 0 HA ARG A 32 0.447 -10.960 -10.009 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.067 -13.146 -9.952 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.766 -13.062 -11.677 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.609 -10.606 -10.085 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.790 -11.721 -10.744 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.627 -10.416 -12.459 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.207 -9.695 -12.223 1.00 0.00 H new ATOM 0 HE ARG A 32 2.572 -12.001 -13.911 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.152 -10.487 -11.962 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.454 -11.264 -12.869 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.237 -12.980 -15.058 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.926 -12.684 -14.633 1.00 0.00 H new ATOM 611 N GLN A 33 -1.430 -10.980 -11.782 1.00 0.00 N ATOM 612 CA GLN A 33 -2.237 -10.751 -12.969 1.00 0.00 C ATOM 613 C GLN A 33 -2.071 -9.310 -13.455 1.00 0.00 C ATOM 614 O GLN A 33 -3.049 -8.653 -13.807 1.00 0.00 O ATOM 615 CB GLN A 33 -3.708 -11.073 -12.701 1.00 0.00 C ATOM 616 CG GLN A 33 -4.065 -12.472 -13.211 1.00 0.00 C ATOM 617 CD GLN A 33 -4.349 -13.423 -12.047 1.00 0.00 C ATOM 618 OE1 GLN A 33 -5.464 -13.875 -11.839 1.00 0.00 O ATOM 619 NE2 GLN A 33 -3.283 -13.702 -11.303 1.00 0.00 N ATOM 0 H GLN A 33 -1.734 -10.467 -10.955 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.889 -11.421 -13.756 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.909 -11.010 -11.632 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.341 -10.332 -13.189 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.939 -12.415 -13.860 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.246 -12.864 -13.814 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.379 -13.290 -11.533 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.369 -14.328 -10.503 1.00 0.00 H new ATOM 628 N TYR A 34 -0.824 -8.861 -13.456 1.00 0.00 N ATOM 629 CA TYR A 34 -0.518 -7.508 -13.893 1.00 0.00 C ATOM 630 C TYR A 34 -0.573 -7.399 -15.418 1.00 0.00 C ATOM 631 O TYR A 34 0.352 -6.879 -16.040 1.00 0.00 O ATOM 632 CB TYR A 34 0.912 -7.228 -13.424 1.00 0.00 C ATOM 633 CG TYR A 34 1.004 -6.694 -11.994 1.00 0.00 C ATOM 634 CD1 TYR A 34 0.201 -7.226 -11.005 1.00 0.00 C ATOM 635 CD2 TYR A 34 1.890 -5.680 -11.692 1.00 0.00 C ATOM 636 CE1 TYR A 34 0.288 -6.723 -9.658 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.977 -5.177 -10.346 1.00 0.00 C ATOM 638 CZ TYR A 34 1.172 -5.724 -9.395 1.00 0.00 C ATOM 639 OH TYR A 34 1.255 -5.249 -8.123 1.00 0.00 O ATOM 0 H TYR A 34 -0.015 -9.408 -13.162 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.239 -6.800 -13.484 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.494 -8.147 -13.496 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.371 -6.507 -14.100 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.493 -8.019 -11.241 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.518 -5.264 -12.466 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -0.335 -7.130 -8.875 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.666 -4.383 -10.097 1.00 0.00 H new ATOM 0 HH TYR A 34 1.929 -4.538 -8.083 1.00 0.00 H new