USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 31 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.33) USER MOD Single : A 36 THR OG1 : rot -120:sc= -2.52 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.903 4.266 5.060 1.00 0.00 N ATOM 472 CA ALA A 28 45.653 3.747 3.726 1.00 0.00 C ATOM 473 C ALA A 28 44.242 4.142 3.286 1.00 0.00 C ATOM 474 O ALA A 28 43.669 3.517 2.395 1.00 0.00 O ATOM 475 CB ALA A 28 45.864 2.232 3.720 1.00 0.00 C ATOM 0 HA ALA A 28 46.353 4.176 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 28 45.676 1.842 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 28 46.890 2.006 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 28 45.176 1.766 4.426 1.00 0.00 H new ATOM 481 N ALA A 29 43.723 5.176 3.930 1.00 0.00 N ATOM 482 CA ALA A 29 42.390 5.662 3.616 1.00 0.00 C ATOM 483 C ALA A 29 41.364 4.908 4.465 1.00 0.00 C ATOM 484 O ALA A 29 40.278 4.583 3.990 1.00 0.00 O ATOM 485 CB ALA A 29 42.131 5.508 2.116 1.00 0.00 C ATOM 0 H ALA A 29 44.202 5.692 4.669 1.00 0.00 H new ATOM 0 HA ALA A 29 42.301 6.722 3.855 1.00 0.00 H new ATOM 0 HB1 ALA A 29 41.131 5.872 1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.869 6.085 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.208 4.457 1.839 1.00 0.00 H new ATOM 491 N ALA A 30 41.746 4.652 5.708 1.00 0.00 N ATOM 492 CA ALA A 30 40.874 3.942 6.628 1.00 0.00 C ATOM 493 C ALA A 30 39.507 4.628 6.659 1.00 0.00 C ATOM 494 O ALA A 30 39.345 5.669 7.293 1.00 0.00 O ATOM 495 CB ALA A 30 41.528 3.884 8.010 1.00 0.00 C ATOM 0 H ALA A 30 42.648 4.924 6.099 1.00 0.00 H new ATOM 0 HA ALA A 30 40.721 2.915 6.296 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.874 3.351 8.700 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.482 3.362 7.939 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.694 4.897 8.377 1.00 0.00 H new ATOM 501 N ASN A 31 38.558 4.017 5.965 1.00 0.00 N ATOM 502 CA ASN A 31 37.210 4.556 5.904 1.00 0.00 C ATOM 503 C ASN A 31 37.248 5.942 5.257 1.00 0.00 C ATOM 504 O ASN A 31 36.282 6.699 5.345 1.00 0.00 O ATOM 505 CB ASN A 31 36.613 4.705 7.305 1.00 0.00 C ATOM 506 CG ASN A 31 36.737 3.401 8.095 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.718 2.310 7.550 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.864 3.573 9.408 1.00 0.00 N ATOM 0 H ASN A 31 38.696 3.153 5.440 1.00 0.00 H new ATOM 0 HA ASN A 31 36.598 3.867 5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.123 5.507 7.838 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.564 4.990 7.229 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.953 2.763 10.022 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.873 4.514 9.801 1.00 0.00 H new ATOM 515 N VAL A 32 38.373 6.232 4.621 1.00 0.00 N ATOM 516 CA VAL A 32 38.549 7.514 3.959 1.00 0.00 C ATOM 517 C VAL A 32 38.491 8.633 5.000 1.00 0.00 C ATOM 518 O VAL A 32 38.392 9.808 4.649 1.00 0.00 O ATOM 519 CB VAL A 32 37.510 7.676 2.848 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.845 6.338 2.519 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.467 8.730 3.223 1.00 0.00 C ATOM 0 H VAL A 32 39.172 5.602 4.550 1.00 0.00 H new ATOM 0 HA VAL A 32 39.527 7.566 3.481 1.00 0.00 H new ATOM 0 HB VAL A 32 38.028 8.021 1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.111 6.482 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.602 5.627 2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.348 5.951 3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.740 8.826 2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.957 8.428 4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.960 9.689 3.383 1.00 0.00 H new ATOM 531 N LEU A 33 38.555 8.229 6.261 1.00 0.00 N ATOM 532 CA LEU A 33 38.510 9.183 7.356 1.00 0.00 C ATOM 533 C LEU A 33 37.054 9.553 7.646 1.00 0.00 C ATOM 534 O LEU A 33 36.615 9.507 8.793 1.00 0.00 O ATOM 535 CB LEU A 33 39.402 10.389 7.052 1.00 0.00 C ATOM 536 CG LEU A 33 39.902 11.176 8.265 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.992 10.403 9.009 1.00 0.00 C ATOM 538 CD2 LEU A 33 40.368 12.575 7.857 1.00 0.00 C ATOM 0 H LEU A 33 38.638 7.254 6.548 1.00 0.00 H new ATOM 0 HA LEU A 33 38.913 8.738 8.266 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.267 10.043 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.850 11.070 6.404 1.00 0.00 H new ATOM 0 HG LEU A 33 39.069 11.303 8.956 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.330 10.985 9.867 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.592 9.449 9.353 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.833 10.223 8.339 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.718 13.113 8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 33 41.181 12.492 7.136 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.537 13.118 7.407 1.00 0.00 H new ATOM 550 N ARG A 34 36.346 9.911 6.585 1.00 0.00 N ATOM 551 CA ARG A 34 34.948 10.289 6.711 1.00 0.00 C ATOM 552 C ARG A 34 34.120 9.100 7.202 1.00 0.00 C ATOM 553 O ARG A 34 33.389 9.212 8.186 1.00 0.00 O ATOM 554 CB ARG A 34 34.386 10.775 5.374 1.00 0.00 C ATOM 555 CG ARG A 34 33.249 11.776 5.588 1.00 0.00 C ATOM 556 CD ARG A 34 32.598 12.159 4.258 1.00 0.00 C ATOM 557 NE ARG A 34 33.433 13.159 3.555 1.00 0.00 N ATOM 558 CZ ARG A 34 34.447 12.846 2.721 1.00 0.00 C ATOM 559 NH1 ARG A 34 34.760 11.555 2.478 1.00 0.00 N ATOM 560 NH2 ARG A 34 35.127 13.820 2.146 1.00 0.00 N ATOM 0 H ARG A 34 36.714 9.947 5.634 1.00 0.00 H new ATOM 0 HA ARG A 34 34.888 11.102 7.434 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.180 11.240 4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 34 34.023 9.924 4.798 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.500 11.345 6.252 1.00 0.00 H new ATOM 0 HG3 ARG A 34 33.634 12.670 6.079 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.476 11.273 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 34 31.602 12.565 4.435 1.00 0.00 H new ATOM 0 HE ARG A 34 33.229 14.146 3.711 1.00 0.00 H new ATOM 0 HH11 ARG A 34 34.229 10.808 2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 34 35.528 11.327 1.846 1.00 0.00 H new ATOM 0 HH21 ARG A 34 34.883 14.792 2.334 1.00 0.00 H new ATOM 0 HH22 ARG A 34 35.896 13.600 1.513 1.00 0.00 H new ATOM 573 N GLU A 35 34.261 7.988 6.496 1.00 0.00 N ATOM 574 CA GLU A 35 33.535 6.780 6.848 1.00 0.00 C ATOM 575 C GLU A 35 32.062 6.913 6.456 1.00 0.00 C ATOM 576 O GLU A 35 31.180 6.447 7.176 1.00 0.00 O ATOM 577 CB GLU A 35 33.680 6.468 8.338 1.00 0.00 C ATOM 578 CG GLU A 35 35.112 6.718 8.815 1.00 0.00 C ATOM 579 CD GLU A 35 35.140 7.729 9.963 1.00 0.00 C ATOM 580 OE1 GLU A 35 34.104 8.328 10.287 1.00 0.00 O ATOM 581 OE2 GLU A 35 36.290 7.882 10.527 1.00 0.00 O ATOM 0 H GLU A 35 34.868 7.898 5.681 1.00 0.00 H new ATOM 0 HA GLU A 35 33.965 5.946 6.293 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.989 7.086 8.911 1.00 0.00 H new ATOM 0 HB3 GLU A 35 33.407 5.429 8.524 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.559 5.779 9.142 1.00 0.00 H new ATOM 0 HG3 GLU A 35 35.716 7.087 7.986 1.00 0.00 H new ATOM 589 N THR A 36 31.842 7.550 5.315 1.00 0.00 N ATOM 590 CA THR A 36 30.491 7.750 4.819 1.00 0.00 C ATOM 591 C THR A 36 30.064 6.569 3.945 1.00 0.00 C ATOM 592 O THR A 36 29.381 6.751 2.938 1.00 0.00 O ATOM 593 CB THR A 36 30.450 9.093 4.087 1.00 0.00 C ATOM 594 OG1 THR A 36 31.089 9.997 4.984 1.00 0.00 O ATOM 595 CG2 THR A 36 29.029 9.643 3.953 1.00 0.00 C ATOM 0 H THR A 36 32.576 7.934 4.720 1.00 0.00 H new ATOM 0 HA THR A 36 29.771 7.787 5.636 1.00 0.00 H new ATOM 0 HB THR A 36 30.891 8.980 3.096 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.465 10.713 5.226 1.00 0.00 H new ATOM 0 HG21 THR A 36 29.056 10.597 3.426 1.00 0.00 H new ATOM 0 HG22 THR A 36 28.417 8.936 3.393 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.600 9.788 4.944 1.00 0.00 H new ATOM 603 N TRP A 37 30.483 5.383 4.362 1.00 0.00 N ATOM 604 CA TRP A 37 30.152 4.172 3.631 1.00 0.00 C ATOM 605 C TRP A 37 29.894 3.060 4.649 1.00 0.00 C ATOM 606 O TRP A 37 29.288 2.041 4.321 1.00 0.00 O ATOM 607 CB TRP A 37 31.252 3.820 2.627 1.00 0.00 C ATOM 608 CG TRP A 37 32.072 5.023 2.155 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.311 5.374 2.526 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.657 6.025 1.203 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.724 6.524 1.885 1.00 0.00 N ATOM 612 CE2 TRP A 37 32.686 6.933 1.055 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.453 6.160 0.490 1.00 0.00 C ATOM 614 CZ2 TRP A 37 32.615 8.040 0.200 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.398 7.272 -0.360 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.425 8.195 -0.520 1.00 0.00 C ATOM 0 H TRP A 37 31.049 5.235 5.197 1.00 0.00 H new ATOM 0 HA TRP A 37 29.250 4.315 3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.924 3.091 3.080 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.798 3.340 1.760 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.911 4.826 3.237 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.625 6.989 1.999 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.635 5.462 0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.434 8.737 0.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.494 7.423 -0.931 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.305 9.028 -1.197 1.00 0.00 H new ATOM 627 N LEU A 38 30.367 3.293 5.864 1.00 0.00 N ATOM 628 CA LEU A 38 30.195 2.323 6.933 1.00 0.00 C ATOM 629 C LEU A 38 28.936 2.669 7.731 1.00 0.00 C ATOM 630 O LEU A 38 28.379 1.815 8.419 1.00 0.00 O ATOM 631 CB LEU A 38 31.461 2.237 7.788 1.00 0.00 C ATOM 632 CG LEU A 38 32.786 2.213 7.023 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.605 1.601 5.633 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.407 3.610 6.958 1.00 0.00 C ATOM 0 H LEU A 38 30.869 4.139 6.133 1.00 0.00 H new ATOM 0 HA LEU A 38 30.048 1.324 6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.473 3.087 8.470 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.402 1.337 8.401 1.00 0.00 H new ATOM 0 HG LEU A 38 33.483 1.576 7.567 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.562 1.596 5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.239 0.579 5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.885 2.192 5.066 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.348 3.565 6.409 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.723 4.289 6.450 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.594 3.973 7.969 1.00 0.00 H new ATOM 646 N ILE A 39 28.525 3.923 7.614 1.00 0.00 N ATOM 647 CA ILE A 39 27.343 4.392 8.316 1.00 0.00 C ATOM 648 C ILE A 39 26.178 4.501 7.329 1.00 0.00 C ATOM 649 O ILE A 39 25.082 4.015 7.601 1.00 0.00 O ATOM 650 CB ILE A 39 27.642 5.695 9.060 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.178 6.761 8.103 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.592 5.450 10.234 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.463 8.070 8.844 1.00 0.00 C ATOM 0 H ILE A 39 28.990 4.629 7.043 1.00 0.00 H new ATOM 0 HA ILE A 39 27.047 3.676 9.082 1.00 0.00 H new ATOM 0 HB ILE A 39 26.708 6.074 9.475 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.091 6.402 7.627 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.453 6.939 7.308 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.788 6.392 10.746 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.136 4.747 10.931 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.530 5.036 9.863 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.843 8.811 8.141 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.543 8.439 9.298 1.00 0.00 H new ATOM 0 HD13 ILE A 39 29.206 7.893 9.622 1.00 0.00 H new ATOM 665 N TYR A 40 26.457 5.141 6.203 1.00 0.00 N ATOM 666 CA TYR A 40 25.447 5.321 5.175 1.00 0.00 C ATOM 667 C TYR A 40 24.063 5.526 5.795 1.00 0.00 C ATOM 668 O TYR A 40 23.342 4.561 6.046 1.00 0.00 O ATOM 669 CB TYR A 40 25.440 4.026 4.360 1.00 0.00 C ATOM 670 CG TYR A 40 25.410 2.755 5.211 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.588 2.214 5.686 1.00 0.00 C ATOM 672 CD2 TYR A 40 24.205 2.149 5.504 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.559 1.018 6.487 1.00 0.00 C ATOM 674 CE2 TYR A 40 24.177 0.953 6.306 1.00 0.00 C ATOM 675 CZ TYR A 40 25.355 0.447 6.758 1.00 0.00 C ATOM 676 OH TYR A 40 25.328 -0.683 7.515 1.00 0.00 O ATOM 0 H TYR A 40 27.368 5.541 5.980 1.00 0.00 H new ATOM 0 HA TYR A 40 25.671 6.197 4.567 1.00 0.00 H new ATOM 0 HB2 TYR A 40 24.573 4.029 3.700 1.00 0.00 H new ATOM 0 HB3 TYR A 40 26.325 4.004 3.724 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.531 2.688 5.457 1.00 0.00 H new ATOM 0 HD2 TYR A 40 23.283 2.572 5.132 1.00 0.00 H new ATOM 0 HE1 TYR A 40 27.473 0.584 6.864 1.00 0.00 H new ATOM 0 HE2 TYR A 40 23.241 0.469 6.543 1.00 0.00 H new ATOM 0 HH TYR A 40 24.401 -0.979 7.628 1.00 0.00 H new