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= -0.374 K(o=-0.37,f=-3.1!) USER MOD Single : A 36 THR OG1 : rot 70:sc= 0.0101 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.053 4.711 1.732 1.00 0.00 N ATOM 472 CA ALA A 28 44.294 3.571 1.246 1.00 0.00 C ATOM 473 C ALA A 28 42.799 3.860 1.392 1.00 0.00 C ATOM 474 O ALA A 28 41.965 3.051 0.989 1.00 0.00 O ATOM 475 CB ALA A 28 44.722 2.312 2.002 1.00 0.00 C ATOM 0 HA ALA A 28 44.495 3.399 0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.152 1.457 1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.785 2.135 1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.534 2.446 3.067 1.00 0.00 H new ATOM 481 N ALA A 29 42.505 5.016 1.970 1.00 0.00 N ATOM 482 CA ALA A 29 41.125 5.421 2.174 1.00 0.00 C ATOM 483 C ALA A 29 40.602 4.798 3.470 1.00 0.00 C ATOM 484 O ALA A 29 39.420 4.472 3.573 1.00 0.00 O ATOM 485 CB ALA A 29 40.290 5.021 0.956 1.00 0.00 C ATOM 0 H ALA A 29 43.199 5.685 2.303 1.00 0.00 H new ATOM 0 HA ALA A 29 41.054 6.504 2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.254 5.325 1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.685 5.513 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.335 3.940 0.823 1.00 0.00 H new ATOM 491 N ALA A 30 41.507 4.651 4.426 1.00 0.00 N ATOM 492 CA ALA A 30 41.152 4.073 5.711 1.00 0.00 C ATOM 493 C ALA A 30 39.838 4.689 6.196 1.00 0.00 C ATOM 494 O ALA A 30 39.823 5.809 6.704 1.00 0.00 O ATOM 495 CB ALA A 30 42.297 4.287 6.702 1.00 0.00 C ATOM 0 H ALA A 30 42.486 4.922 4.337 1.00 0.00 H new ATOM 0 HA ALA A 30 40.998 2.998 5.619 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.030 3.853 7.666 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.199 3.806 6.325 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.479 5.355 6.823 1.00 0.00 H new ATOM 501 N ASN A 31 38.766 3.929 6.024 1.00 0.00 N ATOM 502 CA ASN A 31 37.451 4.386 6.438 1.00 0.00 C ATOM 503 C ASN A 31 37.205 5.790 5.883 1.00 0.00 C ATOM 504 O ASN A 31 36.411 6.550 6.436 1.00 0.00 O ATOM 505 CB ASN A 31 37.346 4.455 7.963 1.00 0.00 C ATOM 506 CG ASN A 31 36.495 3.305 8.507 1.00 0.00 C ATOM 507 OD1 ASN A 31 35.849 2.576 7.773 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.532 3.185 9.831 1.00 0.00 N ATOM 0 H ASN A 31 38.782 3.000 5.603 1.00 0.00 H new ATOM 0 HA ASN A 31 36.714 3.679 6.058 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.343 4.414 8.402 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.907 5.408 8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 31 35.998 2.448 10.291 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.094 3.830 10.386 1.00 0.00 H new ATOM 515 N VAL A 32 37.901 6.093 4.798 1.00 0.00 N ATOM 516 CA VAL A 32 37.769 7.393 4.162 1.00 0.00 C ATOM 517 C VAL A 32 37.626 8.470 5.239 1.00 0.00 C ATOM 518 O VAL A 32 37.009 9.508 5.005 1.00 0.00 O ATOM 519 CB VAL A 32 36.601 7.376 3.174 1.00 0.00 C ATOM 520 CG1 VAL A 32 35.329 6.846 3.839 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.370 8.764 2.575 1.00 0.00 C ATOM 0 H VAL A 32 38.559 5.460 4.342 1.00 0.00 H new ATOM 0 HA VAL A 32 38.662 7.628 3.584 1.00 0.00 H new ATOM 0 HB VAL A 32 36.860 6.699 2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.514 6.844 3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.501 5.830 4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 32 35.065 7.486 4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.534 8.724 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.143 9.471 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 32 37.268 9.087 2.049 1.00 0.00 H new ATOM 531 N LEU A 33 38.206 8.186 6.396 1.00 0.00 N ATOM 532 CA LEU A 33 38.150 9.118 7.510 1.00 0.00 C ATOM 533 C LEU A 33 36.699 9.267 7.972 1.00 0.00 C ATOM 534 O LEU A 33 36.350 8.849 9.075 1.00 0.00 O ATOM 535 CB LEU A 33 38.815 10.443 7.133 1.00 0.00 C ATOM 536 CG LEU A 33 38.723 11.559 8.175 1.00 0.00 C ATOM 537 CD1 LEU A 33 39.651 11.281 9.359 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.996 12.925 7.542 1.00 0.00 C ATOM 0 H LEU A 33 38.717 7.324 6.586 1.00 0.00 H new ATOM 0 HA LEU A 33 38.717 8.733 8.358 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.868 10.252 6.926 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.367 10.801 6.206 1.00 0.00 H new ATOM 0 HG LEU A 33 37.704 11.581 8.562 1.00 0.00 H new ATOM 0 HD11 LEU A 33 39.566 12.089 10.085 1.00 0.00 H new ATOM 0 HD12 LEU A 33 39.368 10.339 9.830 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.681 11.216 9.007 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.924 13.700 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.997 12.932 7.110 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.262 13.117 6.760 1.00 0.00 H new ATOM 550 N ARG A 34 35.894 9.863 7.106 1.00 0.00 N ATOM 551 CA ARG A 34 34.489 10.072 7.412 1.00 0.00 C ATOM 552 C ARG A 34 33.724 8.750 7.327 1.00 0.00 C ATOM 553 O ARG A 34 32.569 8.669 7.742 1.00 0.00 O ATOM 554 CB ARG A 34 33.859 11.080 6.448 1.00 0.00 C ATOM 555 CG ARG A 34 32.831 11.957 7.166 1.00 0.00 C ATOM 556 CD ARG A 34 33.519 13.058 7.976 1.00 0.00 C ATOM 557 NE ARG A 34 33.581 12.673 9.403 1.00 0.00 N ATOM 558 CZ ARG A 34 32.499 12.537 10.198 1.00 0.00 C ATOM 559 NH1 ARG A 34 31.259 12.755 9.710 1.00 0.00 N ATOM 560 NH2 ARG A 34 32.671 12.189 11.460 1.00 0.00 N ATOM 0 H ARG A 34 36.187 10.208 6.192 1.00 0.00 H new ATOM 0 HA ARG A 34 34.427 10.467 8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.637 11.707 6.013 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.379 10.550 5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.157 12.405 6.436 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.221 11.341 7.827 1.00 0.00 H new ATOM 0 HD2 ARG A 34 34.525 13.228 7.593 1.00 0.00 H new ATOM 0 HD3 ARG A 34 32.974 13.996 7.867 1.00 0.00 H new ATOM 0 HE ARG A 34 34.499 12.499 9.812 1.00 0.00 H new ATOM 0 HH11 ARG A 34 31.135 13.025 8.734 1.00 0.00 H new ATOM 0 HH12 ARG A 34 30.446 12.650 10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 34 33.611 12.027 11.821 1.00 0.00 H new ATOM 0 HH22 ARG A 34 31.864 12.082 12.074 1.00 0.00 H new ATOM 573 N GLU A 35 34.400 7.747 6.786 1.00 0.00 N ATOM 574 CA GLU A 35 33.799 6.432 6.641 1.00 0.00 C ATOM 575 C GLU A 35 32.377 6.556 6.091 1.00 0.00 C ATOM 576 O GLU A 35 31.424 6.082 6.708 1.00 0.00 O ATOM 577 CB GLU A 35 33.808 5.675 7.971 1.00 0.00 C ATOM 578 CG GLU A 35 33.064 6.460 9.053 1.00 0.00 C ATOM 579 CD GLU A 35 32.909 5.626 10.327 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.312 4.540 10.288 1.00 0.00 O ATOM 581 OE2 GLU A 35 33.437 6.143 11.384 1.00 0.00 O ATOM 0 H GLU A 35 35.358 7.819 6.443 1.00 0.00 H new ATOM 0 HA GLU A 35 34.394 5.859 5.930 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.343 4.698 7.841 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.836 5.499 8.286 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.606 7.378 9.279 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.081 6.753 8.684 1.00 0.00 H new ATOM 589 N THR A 36 32.278 7.196 4.935 1.00 0.00 N ATOM 590 CA THR A 36 30.988 7.389 4.294 1.00 0.00 C ATOM 591 C THR A 36 30.347 6.038 3.968 1.00 0.00 C ATOM 592 O THR A 36 29.130 5.944 3.822 1.00 0.00 O ATOM 593 CB THR A 36 31.198 8.274 3.064 1.00 0.00 C ATOM 594 OG1 THR A 36 32.395 7.773 2.476 1.00 0.00 O ATOM 595 CG2 THR A 36 31.542 9.719 3.435 1.00 0.00 C ATOM 0 H THR A 36 33.070 7.588 4.426 1.00 0.00 H new ATOM 0 HA THR A 36 30.288 7.894 4.959 1.00 0.00 H new ATOM 0 HB THR A 36 30.298 8.261 2.449 1.00 0.00 H new ATOM 0 HG1 THR A 36 32.224 6.890 2.087 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.681 10.305 2.526 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.730 10.147 4.022 1.00 0.00 H new ATOM 0 HG23 THR A 36 32.461 9.735 4.021 1.00 0.00 H new ATOM 603 N TRP A 37 31.196 5.027 3.864 1.00 0.00 N ATOM 604 CA TRP A 37 30.729 3.685 3.557 1.00 0.00 C ATOM 605 C TRP A 37 30.508 2.948 4.880 1.00 0.00 C ATOM 606 O TRP A 37 30.695 1.735 4.957 1.00 0.00 O ATOM 607 CB TRP A 37 31.705 2.963 2.626 1.00 0.00 C ATOM 608 CG TRP A 37 32.977 3.757 2.322 1.00 0.00 C ATOM 609 CD1 TRP A 37 34.137 3.745 2.993 1.00 0.00 C ATOM 610 CD2 TRP A 37 33.172 4.685 1.234 1.00 0.00 C ATOM 611 NE1 TRP A 37 35.061 4.595 2.420 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.456 5.184 1.316 1.00 0.00 C ATOM 613 CE3 TRP A 37 32.292 5.090 0.215 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.975 6.115 0.409 1.00 0.00 C ATOM 615 CZ3 TRP A 37 32.827 6.021 -0.684 1.00 0.00 C ATOM 616 CH2 TRP A 37 34.117 6.533 -0.615 1.00 0.00 C ATOM 0 H TRP A 37 32.205 5.110 3.987 1.00 0.00 H new ATOM 0 HA TRP A 37 29.784 3.720 3.015 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.983 2.010 3.076 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.197 2.737 1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.325 3.146 3.872 1.00 0.00 H new ATOM 0 HE1 TRP A 37 36.013 4.761 2.747 1.00 0.00 H new ATOM 0 HE3 TRP A 37 31.283 4.713 0.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.984 6.491 0.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 32.192 6.365 -1.487 1.00 0.00 H new ATOM 0 HH2 TRP A 37 34.456 7.250 -1.348 1.00 0.00 H new ATOM 627 N LEU A 38 30.113 3.712 5.888 1.00 0.00 N ATOM 628 CA LEU A 38 29.865 3.147 7.203 1.00 0.00 C ATOM 629 C LEU A 38 28.632 3.813 7.816 1.00 0.00 C ATOM 630 O LEU A 38 27.753 3.135 8.344 1.00 0.00 O ATOM 631 CB LEU A 38 31.117 3.251 8.076 1.00 0.00 C ATOM 632 CG LEU A 38 32.316 2.410 7.631 1.00 0.00 C ATOM 633 CD1 LEU A 38 31.946 0.927 7.551 1.00 0.00 C ATOM 634 CD2 LEU A 38 32.892 2.929 6.313 1.00 0.00 C ATOM 0 H LEU A 38 29.959 4.718 5.820 1.00 0.00 H new ATOM 0 HA LEU A 38 29.647 2.082 7.124 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.425 4.296 8.113 1.00 0.00 H new ATOM 0 HB3 LEU A 38 30.852 2.961 9.093 1.00 0.00 H new ATOM 0 HG LEU A 38 33.099 2.507 8.384 1.00 0.00 H new ATOM 0 HD11 LEU A 38 32.815 0.352 7.233 1.00 0.00 H new ATOM 0 HD12 LEU A 38 31.620 0.580 8.532 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.138 0.792 6.832 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.743 2.313 6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.127 2.883 5.538 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.218 3.961 6.440 1.00 0.00 H new ATOM 646 N ILE A 39 28.606 5.135 7.724 1.00 0.00 N ATOM 647 CA ILE A 39 27.495 5.901 8.263 1.00 0.00 C ATOM 648 C ILE A 39 26.256 5.674 7.395 1.00 0.00 C ATOM 649 O ILE A 39 25.129 5.784 7.875 1.00 0.00 O ATOM 650 CB ILE A 39 27.881 7.374 8.410 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.619 7.874 7.166 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.691 7.604 9.688 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.098 9.247 6.734 1.00 0.00 C ATOM 0 H ILE A 39 29.337 5.695 7.284 1.00 0.00 H new ATOM 0 HA ILE A 39 27.248 5.558 9.268 1.00 0.00 H new ATOM 0 HB ILE A 39 26.966 7.960 8.499 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.687 7.935 7.373 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.492 7.160 6.352 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.952 8.659 9.768 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.097 7.311 10.553 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.602 7.006 9.654 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.639 9.579 5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.035 9.177 6.505 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.249 9.964 7.541 1.00 0.00 H new ATOM 665 N TYR A 40 26.507 5.360 6.132 1.00 0.00 N ATOM 666 CA TYR A 40 25.426 5.116 5.193 1.00 0.00 C ATOM 667 C TYR A 40 24.483 4.029 5.712 1.00 0.00 C ATOM 668 O TYR A 40 24.822 3.303 6.645 1.00 0.00 O ATOM 669 CB TYR A 40 26.089 4.627 3.904 1.00 0.00 C ATOM 670 CG TYR A 40 26.429 3.135 3.906 1.00 0.00 C ATOM 671 CD1 TYR A 40 27.045 2.570 5.004 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.118 2.355 2.811 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.365 1.165 5.006 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.437 0.951 2.814 1.00 0.00 C ATOM 675 CZ TYR A 40 27.045 0.425 3.911 1.00 0.00 C ATOM 676 OH TYR A 40 27.346 -0.901 3.913 1.00 0.00 O ATOM 0 H TYR A 40 27.443 5.269 5.738 1.00 0.00 H new ATOM 0 HA TYR A 40 24.837 6.021 5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.426 4.837 3.064 1.00 0.00 H new ATOM 0 HB3 TYR A 40 27.003 5.197 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.287 3.181 5.861 1.00 0.00 H new ATOM 0 HD2 TYR A 40 25.635 2.798 1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 40 27.848 0.710 5.858 1.00 0.00 H new ATOM 0 HE2 TYR A 40 26.199 0.329 1.964 1.00 0.00 H new ATOM 0 HH TYR A 40 27.059 -1.303 3.067 1.00 0.00 H new