USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 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 :FLIP amide:sc= -3.72! C(o=-4.6!,f=-3.7!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.781 4.367 5.235 1.00 0.00 N ATOM 472 CA ALA A 28 45.744 5.668 4.590 1.00 0.00 C ATOM 473 C ALA A 28 44.316 5.961 4.123 1.00 0.00 C ATOM 474 O ALA A 28 44.013 7.077 3.705 1.00 0.00 O ATOM 475 CB ALA A 28 46.751 5.696 3.438 1.00 0.00 C ATOM 0 HA ALA A 28 46.029 6.452 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.723 6.672 2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 28 47.753 5.512 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 28 46.495 4.924 2.712 1.00 0.00 H new ATOM 481 N ALA A 29 43.478 4.939 4.211 1.00 0.00 N ATOM 482 CA ALA A 29 42.090 5.073 3.804 1.00 0.00 C ATOM 483 C ALA A 29 41.217 4.167 4.675 1.00 0.00 C ATOM 484 O ALA A 29 40.261 3.565 4.188 1.00 0.00 O ATOM 485 CB ALA A 29 41.962 4.748 2.314 1.00 0.00 C ATOM 0 H ALA A 29 43.734 4.015 4.558 1.00 0.00 H new ATOM 0 HA ALA A 29 41.746 6.097 3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.921 4.848 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.578 5.438 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.296 3.726 2.134 1.00 0.00 H new ATOM 491 N ALA A 30 41.577 4.099 5.948 1.00 0.00 N ATOM 492 CA ALA A 30 40.839 3.277 6.891 1.00 0.00 C ATOM 493 C ALA A 30 39.353 3.299 6.527 1.00 0.00 C ATOM 494 O ALA A 30 38.720 2.249 6.426 1.00 0.00 O ATOM 495 CB ALA A 30 41.098 3.776 8.315 1.00 0.00 C ATOM 0 H ALA A 30 42.370 4.600 6.348 1.00 0.00 H new ATOM 0 HA ALA A 30 41.175 2.241 6.842 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.544 3.159 9.023 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.164 3.713 8.535 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.771 4.812 8.403 1.00 0.00 H new ATOM 501 N ASN A 31 38.840 4.506 6.340 1.00 0.00 N ATOM 502 CA ASN A 31 37.441 4.678 5.988 1.00 0.00 C ATOM 503 C ASN A 31 37.228 6.089 5.438 1.00 0.00 C ATOM 504 O ASN A 31 36.205 6.717 5.708 1.00 0.00 O ATOM 505 CB ASN A 31 36.541 4.507 7.213 1.00 0.00 C ATOM 506 CG ASN A 31 36.824 3.181 7.922 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.330 2.117 7.296 1.00 0.00 O flip ATOM 508 ND2 ASN A 31 37.450 3.128 8.968 1.00 0.00 N flip ATOM 0 H ASN A 31 39.368 5.374 6.426 1.00 0.00 H new ATOM 0 HA ASN A 31 37.185 3.924 5.244 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.701 5.334 7.904 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.495 4.544 6.908 1.00 0.00 H new ATOM 0 HD21 ASN A 31 37.802 3.985 9.396 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.622 2.227 9.415 1.00 0.00 H new ATOM 515 N VAL A 32 38.210 6.547 4.675 1.00 0.00 N ATOM 516 CA VAL A 32 38.143 7.873 4.084 1.00 0.00 C ATOM 517 C VAL A 32 37.803 8.894 5.171 1.00 0.00 C ATOM 518 O VAL A 32 37.337 9.993 4.872 1.00 0.00 O ATOM 519 CB VAL A 32 37.145 7.879 2.925 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.286 6.615 2.074 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.712 8.039 3.435 1.00 0.00 C ATOM 0 H VAL A 32 39.057 6.023 4.452 1.00 0.00 H new ATOM 0 HA VAL A 32 39.109 8.154 3.665 1.00 0.00 H new ATOM 0 HB VAL A 32 37.372 8.737 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.565 6.644 1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 32 38.295 6.562 1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.098 5.737 2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.023 8.040 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.468 7.211 4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.622 8.980 3.978 1.00 0.00 H new ATOM 531 N LEU A 33 38.048 8.496 6.411 1.00 0.00 N ATOM 532 CA LEU A 33 37.773 9.363 7.544 1.00 0.00 C ATOM 533 C LEU A 33 36.260 9.500 7.721 1.00 0.00 C ATOM 534 O LEU A 33 35.724 9.179 8.780 1.00 0.00 O ATOM 535 CB LEU A 33 38.496 10.702 7.382 1.00 0.00 C ATOM 536 CG LEU A 33 39.705 10.926 8.294 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.810 9.911 7.998 1.00 0.00 C ATOM 538 CD2 LEU A 33 40.208 12.367 8.193 1.00 0.00 C ATOM 0 H LEU A 33 38.434 7.584 6.656 1.00 0.00 H new ATOM 0 HA LEU A 33 38.164 8.924 8.462 1.00 0.00 H new ATOM 0 HB2 LEU A 33 38.825 10.792 6.347 1.00 0.00 H new ATOM 0 HB3 LEU A 33 37.779 11.503 7.559 1.00 0.00 H new ATOM 0 HG LEU A 33 39.390 10.767 9.325 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.657 10.092 8.659 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.431 8.902 8.162 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.131 10.014 6.961 1.00 0.00 H new ATOM 0 HD21 LEU A 33 41.067 12.499 8.851 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.502 12.579 7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.414 13.051 8.491 1.00 0.00 H new ATOM 550 N ARG A 34 35.613 9.976 6.667 1.00 0.00 N ATOM 551 CA ARG A 34 34.172 10.159 6.693 1.00 0.00 C ATOM 552 C ARG A 34 33.471 8.817 6.908 1.00 0.00 C ATOM 553 O ARG A 34 32.420 8.757 7.545 1.00 0.00 O ATOM 554 CB ARG A 34 33.673 10.784 5.388 1.00 0.00 C ATOM 555 CG ARG A 34 34.078 12.257 5.296 1.00 0.00 C ATOM 556 CD ARG A 34 34.986 12.501 4.089 1.00 0.00 C ATOM 557 NE ARG A 34 36.038 13.482 4.437 1.00 0.00 N ATOM 558 CZ ARG A 34 36.684 14.252 3.536 1.00 0.00 C ATOM 559 NH1 ARG A 34 36.389 14.161 2.221 1.00 0.00 N ATOM 560 NH2 ARG A 34 37.607 15.095 3.958 1.00 0.00 N ATOM 0 H ARG A 34 36.061 10.240 5.789 1.00 0.00 H new ATOM 0 HA ARG A 34 33.938 10.832 7.518 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.082 10.237 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 34 32.588 10.697 5.330 1.00 0.00 H new ATOM 0 HG2 ARG A 34 33.186 12.879 5.217 1.00 0.00 H new ATOM 0 HG3 ARG A 34 34.593 12.554 6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 34 35.442 11.563 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 34 34.397 12.870 3.249 1.00 0.00 H new ATOM 0 HE ARG A 34 36.291 13.583 5.420 1.00 0.00 H new ATOM 0 HH11 ARG A 34 35.674 13.507 1.903 1.00 0.00 H new ATOM 0 HH12 ARG A 34 36.881 14.746 1.546 1.00 0.00 H new ATOM 0 HH21 ARG A 34 37.824 15.158 4.953 1.00 0.00 H new ATOM 0 HH22 ARG A 34 38.104 15.684 3.290 1.00 0.00 H new ATOM 573 N GLU A 35 34.080 7.773 6.365 1.00 0.00 N ATOM 574 CA GLU A 35 33.527 6.435 6.490 1.00 0.00 C ATOM 575 C GLU A 35 32.032 6.446 6.164 1.00 0.00 C ATOM 576 O GLU A 35 31.253 5.721 6.781 1.00 0.00 O ATOM 577 CB GLU A 35 33.779 5.866 7.888 1.00 0.00 C ATOM 578 CG GLU A 35 32.946 6.603 8.938 1.00 0.00 C ATOM 579 CD GLU A 35 32.777 5.753 10.199 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.316 4.605 10.116 1.00 0.00 O ATOM 581 OE2 GLU A 35 33.146 6.324 11.296 1.00 0.00 O ATOM 0 H GLU A 35 34.951 7.827 5.837 1.00 0.00 H new ATOM 0 HA GLU A 35 34.031 5.786 5.773 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.532 4.804 7.902 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.838 5.950 8.134 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.428 7.547 9.193 1.00 0.00 H new ATOM 0 HG3 GLU A 35 31.967 6.847 8.525 1.00 0.00 H new ATOM 589 N THR A 36 31.676 7.277 5.195 1.00 0.00 N ATOM 590 CA THR A 36 30.289 7.392 4.779 1.00 0.00 C ATOM 591 C THR A 36 29.817 6.090 4.131 1.00 0.00 C ATOM 592 O THR A 36 28.619 5.811 4.088 1.00 0.00 O ATOM 593 CB THR A 36 30.170 8.608 3.858 1.00 0.00 C ATOM 594 OG1 THR A 36 28.879 9.137 4.146 1.00 0.00 O ATOM 595 CG2 THR A 36 30.093 8.217 2.381 1.00 0.00 C ATOM 0 H THR A 36 32.325 7.877 4.686 1.00 0.00 H new ATOM 0 HA THR A 36 29.632 7.549 5.634 1.00 0.00 H new ATOM 0 HB THR A 36 31.024 9.268 4.015 1.00 0.00 H new ATOM 0 HG1 THR A 36 28.720 9.930 3.593 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.010 9.116 1.770 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.994 7.671 2.102 1.00 0.00 H new ATOM 0 HG23 THR A 36 29.220 7.585 2.217 1.00 0.00 H new ATOM 603 N TRP A 37 30.782 5.326 3.641 1.00 0.00 N ATOM 604 CA TRP A 37 30.480 4.059 2.997 1.00 0.00 C ATOM 605 C TRP A 37 30.583 2.955 4.051 1.00 0.00 C ATOM 606 O TRP A 37 30.897 1.811 3.728 1.00 0.00 O ATOM 607 CB TRP A 37 31.396 3.824 1.794 1.00 0.00 C ATOM 608 CG TRP A 37 32.299 5.012 1.458 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.552 5.240 1.874 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.966 6.133 0.612 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.049 6.421 1.361 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.054 6.981 0.569 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.784 6.421 -0.094 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.068 8.173 -0.165 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.815 7.616 -0.823 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.902 8.480 -0.876 1.00 0.00 C ATOM 0 H TRP A 37 31.774 5.560 3.677 1.00 0.00 H new ATOM 0 HA TRP A 37 29.467 4.063 2.596 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.019 2.951 1.990 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.783 3.589 0.924 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.104 4.582 2.529 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.976 6.811 1.532 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.921 5.772 -0.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.932 8.821 -0.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.932 7.885 -1.384 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.847 9.385 -1.463 1.00 0.00 H new ATOM 627 N LEU A 38 30.314 3.338 5.291 1.00 0.00 N ATOM 628 CA LEU A 38 30.372 2.395 6.395 1.00 0.00 C ATOM 629 C LEU A 38 29.223 2.679 7.364 1.00 0.00 C ATOM 630 O LEU A 38 28.530 1.759 7.796 1.00 0.00 O ATOM 631 CB LEU A 38 31.753 2.426 7.053 1.00 0.00 C ATOM 632 CG LEU A 38 32.948 2.247 6.115 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.836 0.939 5.328 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.108 3.458 5.193 1.00 0.00 C ATOM 0 H LEU A 38 30.055 4.289 5.555 1.00 0.00 H new ATOM 0 HA LEU A 38 30.239 1.376 6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.864 3.377 7.573 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.790 1.643 7.810 1.00 0.00 H new ATOM 0 HG LEU A 38 33.851 2.182 6.721 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.698 0.836 4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.807 0.098 6.021 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.923 0.950 4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.965 3.305 4.537 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.207 3.579 4.592 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.266 4.354 5.793 1.00 0.00 H new ATOM 646 N ILE A 39 29.055 3.956 7.675 1.00 0.00 N ATOM 647 CA ILE A 39 28.001 4.372 8.585 1.00 0.00 C ATOM 648 C ILE A 39 26.850 4.979 7.781 1.00 0.00 C ATOM 649 O ILE A 39 25.694 4.906 8.194 1.00 0.00 O ATOM 650 CB ILE A 39 28.560 5.306 9.661 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.739 6.119 9.123 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.929 4.527 10.925 1.00 0.00 C ATOM 653 CD1 ILE A 39 30.064 7.293 10.048 1.00 0.00 C ATOM 0 H ILE A 39 29.631 4.716 7.313 1.00 0.00 H new ATOM 0 HA ILE A 39 27.598 3.512 9.120 1.00 0.00 H new ATOM 0 HB ILE A 39 27.780 6.015 9.937 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.614 5.476 9.025 1.00 0.00 H new ATOM 0 HG13 ILE A 39 29.504 6.491 8.126 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.324 5.214 11.674 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.042 4.032 11.319 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.685 3.780 10.684 1.00 0.00 H new ATOM 0 HD11 ILE A 39 30.906 7.854 9.642 1.00 0.00 H new ATOM 0 HD12 ILE A 39 29.195 7.947 10.125 1.00 0.00 H new ATOM 0 HD13 ILE A 39 30.323 6.916 11.037 1.00 0.00 H new ATOM 665 N TYR A 40 27.206 5.565 6.647 1.00 0.00 N ATOM 666 CA TYR A 40 26.217 6.184 5.782 1.00 0.00 C ATOM 667 C TYR A 40 25.105 6.840 6.602 1.00 0.00 C ATOM 668 O TYR A 40 23.936 6.482 6.467 1.00 0.00 O ATOM 669 CB TYR A 40 25.618 5.050 4.947 1.00 0.00 C ATOM 670 CG TYR A 40 25.488 3.725 5.700 1.00 0.00 C ATOM 671 CD1 TYR A 40 24.388 3.491 6.500 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.471 2.763 5.580 1.00 0.00 C ATOM 673 CE1 TYR A 40 24.265 2.243 7.208 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.348 1.516 6.288 1.00 0.00 C ATOM 675 CZ TYR A 40 25.252 1.317 7.068 1.00 0.00 C ATOM 676 OH TYR A 40 25.136 0.139 7.737 1.00 0.00 O ATOM 0 H TYR A 40 28.166 5.624 6.308 1.00 0.00 H new ATOM 0 HA TYR A 40 26.676 6.958 5.167 1.00 0.00 H new ATOM 0 HB2 TYR A 40 24.632 5.354 4.594 1.00 0.00 H new ATOM 0 HB3 TYR A 40 26.239 4.895 4.065 1.00 0.00 H new ATOM 0 HD1 TYR A 40 23.619 4.244 6.595 1.00 0.00 H new ATOM 0 HD2 TYR A 40 27.332 2.946 4.955 1.00 0.00 H new ATOM 0 HE1 TYR A 40 23.409 2.047 7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.109 0.755 6.202 1.00 0.00 H new ATOM 0 HH TYR A 40 25.913 -0.426 7.542 1.00 0.00 H new