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= -8.63! C(o=-8.6!,f=-19!) USER MOD Single : A 36 THR OG1 : rot 75:sc= 0.509 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.256 2.373 3.765 1.00 0.00 N ATOM 472 CA ALA A 28 45.578 3.688 4.291 1.00 0.00 C ATOM 473 C ALA A 28 44.315 4.552 4.301 1.00 0.00 C ATOM 474 O ALA A 28 44.306 5.638 4.879 1.00 0.00 O ATOM 475 CB ALA A 28 46.703 4.309 3.461 1.00 0.00 C ATOM 0 HA ALA A 28 45.934 3.613 5.318 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.944 5.296 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 28 47.586 3.672 3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 28 46.381 4.402 2.424 1.00 0.00 H new ATOM 481 N ALA A 29 43.279 4.037 3.654 1.00 0.00 N ATOM 482 CA ALA A 29 42.014 4.748 3.581 1.00 0.00 C ATOM 483 C ALA A 29 41.208 4.478 4.853 1.00 0.00 C ATOM 484 O ALA A 29 40.642 5.398 5.441 1.00 0.00 O ATOM 485 CB ALA A 29 41.265 4.328 2.315 1.00 0.00 C ATOM 0 H ALA A 29 43.290 3.136 3.176 1.00 0.00 H new ATOM 0 HA ALA A 29 42.181 5.823 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.316 4.861 2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.868 4.568 1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.077 3.255 2.343 1.00 0.00 H new ATOM 491 N ALA A 30 41.181 3.211 5.240 1.00 0.00 N ATOM 492 CA ALA A 30 40.453 2.807 6.431 1.00 0.00 C ATOM 493 C ALA A 30 38.966 3.112 6.243 1.00 0.00 C ATOM 494 O ALA A 30 38.186 2.226 5.898 1.00 0.00 O ATOM 495 CB ALA A 30 41.043 3.514 7.653 1.00 0.00 C ATOM 0 H ALA A 30 41.652 2.451 4.750 1.00 0.00 H new ATOM 0 HA ALA A 30 40.551 1.734 6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.498 3.212 8.547 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.093 3.242 7.759 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.959 4.593 7.525 1.00 0.00 H new ATOM 501 N ASN A 31 38.618 4.369 6.477 1.00 0.00 N ATOM 502 CA ASN A 31 37.238 4.802 6.337 1.00 0.00 C ATOM 503 C ASN A 31 37.204 6.169 5.652 1.00 0.00 C ATOM 504 O ASN A 31 36.173 6.841 5.650 1.00 0.00 O ATOM 505 CB ASN A 31 36.563 4.940 7.703 1.00 0.00 C ATOM 506 CG ASN A 31 37.377 5.848 8.627 1.00 0.00 C ATOM 507 OD1 ASN A 31 37.429 7.056 8.466 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.008 5.200 9.603 1.00 0.00 N ATOM 0 H ASN A 31 39.268 5.101 6.763 1.00 0.00 H new ATOM 0 HA ASN A 31 36.708 4.054 5.747 1.00 0.00 H new ATOM 0 HB2 ASN A 31 35.560 5.348 7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.452 3.956 8.159 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.578 5.717 10.273 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.922 4.187 9.681 1.00 0.00 H new ATOM 515 N VAL A 32 38.343 6.542 5.088 1.00 0.00 N ATOM 516 CA VAL A 32 38.457 7.817 4.401 1.00 0.00 C ATOM 517 C VAL A 32 38.094 8.946 5.368 1.00 0.00 C ATOM 518 O VAL A 32 37.799 10.062 4.943 1.00 0.00 O ATOM 519 CB VAL A 32 37.592 7.810 3.139 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.215 6.382 2.740 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.345 8.676 3.324 1.00 0.00 C ATOM 0 H VAL A 32 39.196 5.983 5.093 1.00 0.00 H new ATOM 0 HA VAL A 32 39.483 7.985 4.075 1.00 0.00 H new ATOM 0 HB VAL A 32 38.180 8.239 2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.600 6.406 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 32 38.121 5.807 2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.655 5.914 3.550 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.748 8.654 2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.754 8.290 4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.643 9.703 3.537 1.00 0.00 H new ATOM 531 N LEU A 33 38.127 8.617 6.651 1.00 0.00 N ATOM 532 CA LEU A 33 37.805 9.589 7.682 1.00 0.00 C ATOM 533 C LEU A 33 36.287 9.758 7.761 1.00 0.00 C ATOM 534 O LEU A 33 35.693 9.572 8.822 1.00 0.00 O ATOM 535 CB LEU A 33 38.558 10.898 7.437 1.00 0.00 C ATOM 536 CG LEU A 33 38.766 11.792 8.662 1.00 0.00 C ATOM 537 CD1 LEU A 33 39.782 11.174 9.624 1.00 0.00 C ATOM 538 CD2 LEU A 33 39.159 13.210 8.245 1.00 0.00 C ATOM 0 H LEU A 33 38.372 7.690 7.000 1.00 0.00 H new ATOM 0 HA LEU A 33 38.137 9.235 8.658 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.535 10.659 7.016 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.017 11.469 6.683 1.00 0.00 H new ATOM 0 HG LEU A 33 37.819 11.865 9.197 1.00 0.00 H new ATOM 0 HD11 LEU A 33 39.912 11.829 10.486 1.00 0.00 H new ATOM 0 HD12 LEU A 33 39.422 10.201 9.958 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.738 11.051 9.114 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.301 13.825 9.134 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.087 13.177 7.675 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.369 13.640 7.629 1.00 0.00 H new ATOM 550 N ARG A 34 35.702 10.108 6.625 1.00 0.00 N ATOM 551 CA ARG A 34 34.264 10.304 6.553 1.00 0.00 C ATOM 552 C ARG A 34 33.533 9.019 6.947 1.00 0.00 C ATOM 553 O ARG A 34 32.644 9.042 7.796 1.00 0.00 O ATOM 554 CB ARG A 34 33.835 10.715 5.143 1.00 0.00 C ATOM 555 CG ARG A 34 34.608 11.949 4.672 1.00 0.00 C ATOM 556 CD ARG A 34 33.744 13.208 4.772 1.00 0.00 C ATOM 557 NE ARG A 34 34.588 14.375 5.113 1.00 0.00 N ATOM 558 CZ ARG A 34 34.978 14.686 6.367 1.00 0.00 C ATOM 559 NH1 ARG A 34 34.601 13.919 7.412 1.00 0.00 N ATOM 560 NH2 ARG A 34 35.732 15.753 6.557 1.00 0.00 N ATOM 0 H ARG A 34 36.198 10.261 5.747 1.00 0.00 H new ATOM 0 HA ARG A 34 34.002 11.102 7.248 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.005 9.889 4.452 1.00 0.00 H new ATOM 0 HB3 ARG A 34 32.766 10.925 5.131 1.00 0.00 H new ATOM 0 HG2 ARG A 34 35.507 12.072 5.276 1.00 0.00 H new ATOM 0 HG3 ARG A 34 34.933 11.807 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 34 33.231 13.383 3.826 1.00 0.00 H new ATOM 0 HD3 ARG A 34 32.974 13.071 5.531 1.00 0.00 H new ATOM 0 HE ARG A 34 34.894 14.982 4.353 1.00 0.00 H new ATOM 0 HH11 ARG A 34 34.017 13.097 7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 34 34.900 14.161 8.357 1.00 0.00 H new ATOM 0 HH21 ARG A 34 36.011 16.328 5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 34 36.035 16.002 7.498 1.00 0.00 H new ATOM 573 N GLU A 35 33.934 7.928 6.310 1.00 0.00 N ATOM 574 CA GLU A 35 33.328 6.636 6.583 1.00 0.00 C ATOM 575 C GLU A 35 31.906 6.588 6.021 1.00 0.00 C ATOM 576 O GLU A 35 31.095 5.764 6.443 1.00 0.00 O ATOM 577 CB GLU A 35 33.335 6.334 8.083 1.00 0.00 C ATOM 578 CG GLU A 35 34.463 7.089 8.789 1.00 0.00 C ATOM 579 CD GLU A 35 34.981 6.299 9.993 1.00 0.00 C ATOM 580 OE1 GLU A 35 35.018 5.061 9.953 1.00 0.00 O ATOM 581 OE2 GLU A 35 35.355 7.019 10.997 1.00 0.00 O ATOM 0 H GLU A 35 34.671 7.913 5.605 1.00 0.00 H new ATOM 0 HA GLU A 35 33.920 5.866 6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.376 6.615 8.519 1.00 0.00 H new ATOM 0 HB3 GLU A 35 33.455 5.262 8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.279 7.269 8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.103 8.064 9.117 1.00 0.00 H new ATOM 589 N THR A 36 31.646 7.480 5.076 1.00 0.00 N ATOM 590 CA THR A 36 30.336 7.549 4.452 1.00 0.00 C ATOM 591 C THR A 36 29.931 6.177 3.910 1.00 0.00 C ATOM 592 O THR A 36 28.745 5.853 3.854 1.00 0.00 O ATOM 593 CB THR A 36 30.382 8.638 3.377 1.00 0.00 C ATOM 594 OG1 THR A 36 31.497 8.278 2.566 1.00 0.00 O ATOM 595 CG2 THR A 36 30.761 10.007 3.946 1.00 0.00 C ATOM 0 H THR A 36 32.321 8.161 4.728 1.00 0.00 H new ATOM 0 HA THR A 36 29.566 7.818 5.175 1.00 0.00 H new ATOM 0 HB THR A 36 29.411 8.705 2.887 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.257 7.514 2.001 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.779 10.743 3.142 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.027 10.306 4.695 1.00 0.00 H new ATOM 0 HG23 THR A 36 31.747 9.949 4.407 1.00 0.00 H new ATOM 603 N TRP A 37 30.938 5.407 3.524 1.00 0.00 N ATOM 604 CA TRP A 37 30.701 4.077 2.989 1.00 0.00 C ATOM 605 C TRP A 37 30.790 3.080 4.145 1.00 0.00 C ATOM 606 O TRP A 37 31.064 1.900 3.932 1.00 0.00 O ATOM 607 CB TRP A 37 31.675 3.763 1.852 1.00 0.00 C ATOM 608 CG TRP A 37 32.545 4.949 1.432 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.770 5.270 1.871 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.206 5.965 0.464 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.242 6.414 1.261 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.261 6.850 0.378 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.045 6.130 -0.312 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.261 7.962 -0.473 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.061 7.246 -1.158 1.00 0.00 C ATOM 616 CH2 TRP A 37 32.115 8.146 -1.256 1.00 0.00 C ATOM 0 H TRP A 37 31.920 5.679 3.571 1.00 0.00 H new ATOM 0 HA TRP A 37 29.707 4.010 2.548 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.322 2.941 2.159 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.109 3.417 0.987 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.319 4.704 2.609 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.145 6.858 1.427 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.207 5.450 -0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 34.099 8.641 -0.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.193 7.419 -1.778 1.00 0.00 H new ATOM 0 HH2 TRP A 37 32.051 8.984 -1.934 1.00 0.00 H new ATOM 627 N LEU A 38 30.553 3.590 5.345 1.00 0.00 N ATOM 628 CA LEU A 38 30.603 2.758 6.535 1.00 0.00 C ATOM 629 C LEU A 38 29.488 3.180 7.494 1.00 0.00 C ATOM 630 O LEU A 38 28.776 2.335 8.034 1.00 0.00 O ATOM 631 CB LEU A 38 31.999 2.800 7.160 1.00 0.00 C ATOM 632 CG LEU A 38 33.164 2.477 6.221 1.00 0.00 C ATOM 633 CD1 LEU A 38 33.371 3.597 5.200 1.00 0.00 C ATOM 634 CD2 LEU A 38 34.439 2.178 7.011 1.00 0.00 C ATOM 0 H LEU A 38 30.326 4.569 5.518 1.00 0.00 H new ATOM 0 HA LEU A 38 30.425 1.714 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 38 32.159 3.794 7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 38 32.024 2.097 7.993 1.00 0.00 H new ATOM 0 HG LEU A 38 32.913 1.575 5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 38 34.204 3.343 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.466 3.719 4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 38 33.590 4.529 5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 38 35.251 1.952 6.320 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.706 3.047 7.613 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.270 1.322 7.664 1.00 0.00 H new ATOM 646 N ILE A 39 29.372 4.487 7.677 1.00 0.00 N ATOM 647 CA ILE A 39 28.356 5.032 8.562 1.00 0.00 C ATOM 648 C ILE A 39 26.978 4.849 7.922 1.00 0.00 C ATOM 649 O ILE A 39 26.001 4.567 8.614 1.00 0.00 O ATOM 650 CB ILE A 39 28.679 6.484 8.920 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.098 7.275 7.679 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.734 6.553 10.027 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.391 8.631 7.630 1.00 0.00 C ATOM 0 H ILE A 39 29.965 5.185 7.228 1.00 0.00 H new ATOM 0 HA ILE A 39 28.344 4.490 9.508 1.00 0.00 H new ATOM 0 HB ILE A 39 27.773 6.950 9.308 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.178 7.424 7.685 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.860 6.704 6.782 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.946 7.596 10.263 1.00 0.00 H new ATOM 0 HG22 ILE A 39 29.360 6.048 10.918 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.648 6.064 9.689 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.706 9.174 6.739 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.312 8.478 7.599 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.650 9.209 8.517 1.00 0.00 H new ATOM 665 N TYR A 40 26.944 5.017 6.609 1.00 0.00 N ATOM 666 CA TYR A 40 25.702 4.874 5.868 1.00 0.00 C ATOM 667 C TYR A 40 24.603 5.756 6.464 1.00 0.00 C ATOM 668 O TYR A 40 24.801 6.382 7.505 1.00 0.00 O ATOM 669 CB TYR A 40 25.294 3.406 6.008 1.00 0.00 C ATOM 670 CG TYR A 40 25.902 2.487 4.947 1.00 0.00 C ATOM 671 CD1 TYR A 40 27.271 2.338 4.865 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.080 1.806 4.072 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.843 1.473 3.866 1.00 0.00 C ATOM 674 CE2 TYR A 40 25.652 0.941 3.073 1.00 0.00 C ATOM 675 CZ TYR A 40 27.006 0.817 3.019 1.00 0.00 C ATOM 676 OH TYR A 40 27.546 0.000 2.076 1.00 0.00 O ATOM 0 H TYR A 40 27.757 5.251 6.038 1.00 0.00 H new ATOM 0 HA TYR A 40 25.839 5.172 4.829 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.590 3.050 6.995 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.208 3.335 5.956 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.914 2.870 5.550 1.00 0.00 H new ATOM 0 HD2 TYR A 40 24.008 1.922 4.137 1.00 0.00 H new ATOM 0 HE1 TYR A 40 28.913 1.348 3.791 1.00 0.00 H new ATOM 0 HE2 TYR A 40 25.020 0.403 2.382 1.00 0.00 H new ATOM 0 HH TYR A 40 26.829 -0.403 1.543 1.00 0.00 H new