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= -4.11! C(o=-4.1!,f=-7.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.623 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 42.572 0.435 2.199 1.00 0.00 N ATOM 472 CA ALA A 28 41.746 0.557 1.010 1.00 0.00 C ATOM 473 C ALA A 28 40.617 1.554 1.278 1.00 0.00 C ATOM 474 O ALA A 28 39.909 1.958 0.357 1.00 0.00 O ATOM 475 CB ALA A 28 41.222 -0.824 0.608 1.00 0.00 C ATOM 0 HA ALA A 28 42.331 0.940 0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 28 40.602 -0.733 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.063 -1.486 0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 28 40.627 -1.239 1.422 1.00 0.00 H new ATOM 481 N ALA A 29 40.484 1.921 2.544 1.00 0.00 N ATOM 482 CA ALA A 29 39.453 2.863 2.946 1.00 0.00 C ATOM 483 C ALA A 29 39.949 3.674 4.145 1.00 0.00 C ATOM 484 O ALA A 29 39.894 4.903 4.132 1.00 0.00 O ATOM 485 CB ALA A 29 38.160 2.105 3.249 1.00 0.00 C ATOM 0 H ALA A 29 41.073 1.583 3.305 1.00 0.00 H new ATOM 0 HA ALA A 29 39.238 3.565 2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 29 37.386 2.811 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 29 37.835 1.569 2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 29 38.336 1.393 4.056 1.00 0.00 H new ATOM 491 N ALA A 30 40.421 2.954 5.151 1.00 0.00 N ATOM 492 CA ALA A 30 40.926 3.592 6.356 1.00 0.00 C ATOM 493 C ALA A 30 39.828 4.468 6.962 1.00 0.00 C ATOM 494 O ALA A 30 40.109 5.348 7.774 1.00 0.00 O ATOM 495 CB ALA A 30 42.189 4.387 6.021 1.00 0.00 C ATOM 0 H ALA A 30 40.465 1.935 5.157 1.00 0.00 H new ATOM 0 HA ALA A 30 41.200 2.845 7.101 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.568 4.866 6.924 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.947 3.714 5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.953 5.149 5.278 1.00 0.00 H new ATOM 501 N ASN A 31 38.600 4.197 6.544 1.00 0.00 N ATOM 502 CA ASN A 31 37.459 4.950 7.035 1.00 0.00 C ATOM 503 C ASN A 31 37.277 6.207 6.182 1.00 0.00 C ATOM 504 O ASN A 31 36.469 7.074 6.512 1.00 0.00 O ATOM 505 CB ASN A 31 37.672 5.389 8.485 1.00 0.00 C ATOM 506 CG ASN A 31 38.305 4.267 9.311 1.00 0.00 C ATOM 507 OD1 ASN A 31 38.461 3.144 8.862 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.659 4.633 10.539 1.00 0.00 N ATOM 0 H ASN A 31 38.371 3.466 5.871 1.00 0.00 H new ATOM 0 HA ASN A 31 36.581 4.307 6.978 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.313 6.270 8.511 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.717 5.676 8.926 1.00 0.00 H new ATOM 0 HD21 ASN A 31 39.090 3.956 11.169 1.00 0.00 H new ATOM 0 HD22 ASN A 31 38.500 5.591 10.852 1.00 0.00 H new ATOM 515 N VAL A 32 38.043 6.266 5.102 1.00 0.00 N ATOM 516 CA VAL A 32 37.976 7.403 4.199 1.00 0.00 C ATOM 517 C VAL A 32 37.823 8.688 5.015 1.00 0.00 C ATOM 518 O VAL A 32 37.217 9.653 4.552 1.00 0.00 O ATOM 519 CB VAL A 32 36.849 7.200 3.185 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.733 8.403 2.247 1.00 0.00 C ATOM 521 CG2 VAL A 32 37.048 5.906 2.395 1.00 0.00 C ATOM 0 H VAL A 32 38.713 5.545 4.832 1.00 0.00 H new ATOM 0 HA VAL A 32 38.899 7.491 3.625 1.00 0.00 H new ATOM 0 HB VAL A 32 35.913 7.114 3.737 1.00 0.00 H new ATOM 0 HG11 VAL A 32 35.925 8.233 1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 32 36.522 9.300 2.830 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.670 8.534 1.706 1.00 0.00 H new ATOM 0 HG21 VAL A 32 36.233 5.786 1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 32 37.996 5.949 1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 32 37.057 5.059 3.081 1.00 0.00 H new ATOM 531 N LEU A 33 38.383 8.660 6.215 1.00 0.00 N ATOM 532 CA LEU A 33 38.316 9.811 7.100 1.00 0.00 C ATOM 533 C LEU A 33 36.877 9.991 7.588 1.00 0.00 C ATOM 534 O LEU A 33 36.620 9.983 8.790 1.00 0.00 O ATOM 535 CB LEU A 33 38.892 11.050 6.411 1.00 0.00 C ATOM 536 CG LEU A 33 38.250 12.386 6.788 1.00 0.00 C ATOM 537 CD1 LEU A 33 39.316 13.437 7.104 1.00 0.00 C ATOM 538 CD2 LEU A 33 37.285 12.858 5.699 1.00 0.00 C ATOM 0 H LEU A 33 38.886 7.858 6.596 1.00 0.00 H new ATOM 0 HA LEU A 33 38.934 9.649 7.983 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.957 11.105 6.637 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.801 10.917 5.333 1.00 0.00 H new ATOM 0 HG LEU A 33 37.664 12.239 7.695 1.00 0.00 H new ATOM 0 HD11 LEU A 33 38.833 14.377 7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 33 39.927 13.095 7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 33 39.949 13.588 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 33 36.843 13.810 5.993 1.00 0.00 H new ATOM 0 HD22 LEU A 33 37.827 12.984 4.762 1.00 0.00 H new ATOM 0 HD23 LEU A 33 36.497 12.117 5.566 1.00 0.00 H new ATOM 550 N ARG A 34 35.977 10.149 6.628 1.00 0.00 N ATOM 551 CA ARG A 34 34.571 10.332 6.945 1.00 0.00 C ATOM 552 C ARG A 34 33.904 8.978 7.198 1.00 0.00 C ATOM 553 O ARG A 34 33.154 8.821 8.160 1.00 0.00 O ATOM 554 CB ARG A 34 33.839 11.049 5.809 1.00 0.00 C ATOM 555 CG ARG A 34 32.886 12.113 6.356 1.00 0.00 C ATOM 556 CD ARG A 34 32.459 13.086 5.255 1.00 0.00 C ATOM 557 NE ARG A 34 33.522 14.091 5.028 1.00 0.00 N ATOM 558 CZ ARG A 34 33.375 15.184 4.250 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.207 15.423 3.617 1.00 0.00 N ATOM 560 NH2 ARG A 34 34.392 16.016 4.118 1.00 0.00 N ATOM 0 H ARG A 34 36.194 10.154 5.631 1.00 0.00 H new ATOM 0 HA ARG A 34 34.511 10.945 7.844 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.564 11.514 5.141 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.280 10.324 5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.006 11.633 6.783 1.00 0.00 H new ATOM 0 HG3 ARG A 34 33.372 12.662 7.162 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.260 12.540 4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 34 31.531 13.583 5.537 1.00 0.00 H new ATOM 0 HE ARG A 34 34.421 13.949 5.488 1.00 0.00 H new ATOM 0 HH11 ARG A 34 31.427 14.775 3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.105 16.252 3.031 1.00 0.00 H new ATOM 0 HH21 ARG A 34 35.271 15.828 4.600 1.00 0.00 H new ATOM 0 HH22 ARG A 34 34.299 16.847 3.534 1.00 0.00 H new ATOM 573 N GLU A 35 34.202 8.034 6.317 1.00 0.00 N ATOM 574 CA GLU A 35 33.641 6.698 6.433 1.00 0.00 C ATOM 575 C GLU A 35 32.147 6.720 6.102 1.00 0.00 C ATOM 576 O GLU A 35 31.353 6.047 6.757 1.00 0.00 O ATOM 577 CB GLU A 35 33.885 6.120 7.828 1.00 0.00 C ATOM 578 CG GLU A 35 34.375 4.673 7.744 1.00 0.00 C ATOM 579 CD GLU A 35 33.278 3.697 8.175 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.153 4.122 8.477 1.00 0.00 O ATOM 581 OE2 GLU A 35 33.628 2.455 8.188 1.00 0.00 O ATOM 0 H GLU A 35 34.824 8.168 5.520 1.00 0.00 H new ATOM 0 HA GLU A 35 34.143 6.050 5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 35 34.622 6.727 8.353 1.00 0.00 H new ATOM 0 HB3 GLU A 35 32.964 6.163 8.409 1.00 0.00 H new ATOM 0 HG2 GLU A 35 34.686 4.449 6.723 1.00 0.00 H new ATOM 0 HG3 GLU A 35 35.251 4.544 8.379 1.00 0.00 H new ATOM 589 N THR A 36 31.810 7.500 5.085 1.00 0.00 N ATOM 590 CA THR A 36 30.426 7.618 4.659 1.00 0.00 C ATOM 591 C THR A 36 30.085 6.522 3.647 1.00 0.00 C ATOM 592 O THR A 36 29.395 6.776 2.661 1.00 0.00 O ATOM 593 CB THR A 36 30.217 9.033 4.116 1.00 0.00 C ATOM 594 OG1 THR A 36 31.043 9.848 4.944 1.00 0.00 O ATOM 595 CG2 THR A 36 28.802 9.555 4.372 1.00 0.00 C ATOM 0 H THR A 36 32.472 8.056 4.544 1.00 0.00 H new ATOM 0 HA THR A 36 29.741 7.471 5.494 1.00 0.00 H new ATOM 0 HB THR A 36 30.420 9.045 3.045 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.969 10.783 4.660 1.00 0.00 H new ATOM 0 HG21 THR A 36 28.707 10.563 3.967 1.00 0.00 H new ATOM 0 HG22 THR A 36 28.079 8.899 3.887 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.610 9.576 5.445 1.00 0.00 H new ATOM 603 N TRP A 37 30.583 5.327 3.927 1.00 0.00 N ATOM 604 CA TRP A 37 30.339 4.191 3.053 1.00 0.00 C ATOM 605 C TRP A 37 30.160 2.950 3.930 1.00 0.00 C ATOM 606 O TRP A 37 30.131 1.829 3.425 1.00 0.00 O ATOM 607 CB TRP A 37 31.462 4.040 2.025 1.00 0.00 C ATOM 608 CG TRP A 37 32.270 5.318 1.793 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.373 5.724 2.436 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.992 6.346 0.820 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.825 6.935 1.950 1.00 0.00 N ATOM 612 CE2 TRP A 37 32.958 7.325 0.936 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.958 6.447 -0.128 1.00 0.00 C ATOM 614 CZ2 TRP A 37 32.986 8.474 0.136 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.000 7.601 -0.920 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.966 8.595 -0.815 1.00 0.00 C ATOM 0 H TRP A 37 31.154 5.120 4.746 1.00 0.00 H new ATOM 0 HA TRP A 37 29.430 4.340 2.471 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.137 3.250 2.354 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.032 3.717 1.077 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.849 5.173 3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.644 7.449 2.275 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.192 5.694 -0.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.753 9.226 0.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.228 7.728 -1.664 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.930 9.457 -1.464 1.00 0.00 H new ATOM 627 N LEU A 38 30.044 3.193 5.227 1.00 0.00 N ATOM 628 CA LEU A 38 29.868 2.109 6.178 1.00 0.00 C ATOM 629 C LEU A 38 28.863 2.535 7.250 1.00 0.00 C ATOM 630 O LEU A 38 28.030 1.737 7.678 1.00 0.00 O ATOM 631 CB LEU A 38 31.219 1.668 6.744 1.00 0.00 C ATOM 632 CG LEU A 38 32.408 1.754 5.784 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.191 0.860 4.561 1.00 0.00 C ATOM 634 CD2 LEU A 38 32.691 3.205 5.390 1.00 0.00 C ATOM 0 H LEU A 38 30.068 4.125 5.642 1.00 0.00 H new ATOM 0 HA LEU A 38 29.454 1.231 5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.440 2.277 7.620 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.128 0.637 7.087 1.00 0.00 H new ATOM 0 HG LEU A 38 33.292 1.383 6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.050 0.940 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.076 -0.175 4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.292 1.178 4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.540 3.238 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 38 31.814 3.626 4.898 1.00 0.00 H new ATOM 0 HD23 LEU A 38 32.921 3.786 6.283 1.00 0.00 H new ATOM 646 N ILE A 39 28.974 3.792 7.654 1.00 0.00 N ATOM 647 CA ILE A 39 28.085 4.334 8.668 1.00 0.00 C ATOM 648 C ILE A 39 26.905 5.029 7.987 1.00 0.00 C ATOM 649 O ILE A 39 25.885 5.293 8.622 1.00 0.00 O ATOM 650 CB ILE A 39 28.858 5.237 9.631 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.776 6.194 8.868 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.625 4.409 10.664 1.00 0.00 C ATOM 653 CD1 ILE A 39 29.778 7.582 9.511 1.00 0.00 C ATOM 0 H ILE A 39 29.666 4.451 7.297 1.00 0.00 H new ATOM 0 HA ILE A 39 27.673 3.532 9.281 1.00 0.00 H new ATOM 0 HB ILE A 39 28.139 5.847 10.178 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.790 5.795 8.852 1.00 0.00 H new ATOM 0 HG13 ILE A 39 29.447 6.270 7.832 1.00 0.00 H new ATOM 0 HG21 ILE A 39 30.166 5.076 11.336 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.924 3.805 11.239 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.333 3.756 10.154 1.00 0.00 H new ATOM 0 HD11 ILE A 39 30.438 8.242 8.949 1.00 0.00 H new ATOM 0 HD12 ILE A 39 28.766 7.988 9.503 1.00 0.00 H new ATOM 0 HD13 ILE A 39 30.131 7.506 10.540 1.00 0.00 H new ATOM 665 N TYR A 40 27.083 5.305 6.703 1.00 0.00 N ATOM 666 CA TYR A 40 26.045 5.964 5.929 1.00 0.00 C ATOM 667 C TYR A 40 24.740 5.167 5.970 1.00 0.00 C ATOM 668 O TYR A 40 24.631 4.185 6.704 1.00 0.00 O ATOM 669 CB TYR A 40 26.557 6.008 4.488 1.00 0.00 C ATOM 670 CG TYR A 40 26.328 4.712 3.707 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.555 3.492 4.312 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.895 4.762 2.398 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.340 2.273 3.577 1.00 0.00 C ATOM 674 CE2 TYR A 40 25.679 3.543 1.663 1.00 0.00 C ATOM 675 CZ TYR A 40 25.913 2.358 2.289 1.00 0.00 C ATOM 676 OH TYR A 40 25.709 1.206 1.595 1.00 0.00 O ATOM 0 H TYR A 40 27.930 5.084 6.180 1.00 0.00 H new ATOM 0 HA TYR A 40 25.839 6.956 6.330 1.00 0.00 H new ATOM 0 HB2 TYR A 40 26.066 6.828 3.964 1.00 0.00 H new ATOM 0 HB3 TYR A 40 27.624 6.230 4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 40 26.894 3.452 5.337 1.00 0.00 H new ATOM 0 HD2 TYR A 40 25.718 5.716 1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.514 1.312 4.039 1.00 0.00 H new ATOM 0 HE2 TYR A 40 25.339 3.569 0.638 1.00 0.00 H new ATOM 0 HH TYR A 40 25.404 1.420 0.689 1.00 0.00 H new