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= -6.45! C(o=-6.4!,f=-8.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0745 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.716 4.191 3.475 1.00 0.00 N ATOM 472 CA ALA A 28 45.159 3.475 2.340 1.00 0.00 C ATOM 473 C ALA A 28 43.669 3.800 2.220 1.00 0.00 C ATOM 474 O ALA A 28 42.914 3.051 1.601 1.00 0.00 O ATOM 475 CB ALA A 28 45.417 1.976 2.504 1.00 0.00 C ATOM 0 HA ALA A 28 45.641 3.789 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.999 1.440 1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 28 46.491 1.795 2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.946 1.624 3.422 1.00 0.00 H new ATOM 481 N ALA A 29 43.289 4.917 2.821 1.00 0.00 N ATOM 482 CA ALA A 29 41.902 5.351 2.790 1.00 0.00 C ATOM 483 C ALA A 29 41.149 4.721 3.963 1.00 0.00 C ATOM 484 O ALA A 29 39.964 4.411 3.850 1.00 0.00 O ATOM 485 CB ALA A 29 41.285 4.987 1.438 1.00 0.00 C ATOM 0 H ALA A 29 43.918 5.536 3.333 1.00 0.00 H new ATOM 0 HA ALA A 29 41.835 6.433 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.245 5.312 1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.839 5.482 0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.331 3.907 1.296 1.00 0.00 H new ATOM 491 N ALA A 30 41.867 4.551 5.063 1.00 0.00 N ATOM 492 CA ALA A 30 41.281 3.965 6.256 1.00 0.00 C ATOM 493 C ALA A 30 39.926 4.619 6.529 1.00 0.00 C ATOM 494 O ALA A 30 39.863 5.734 7.046 1.00 0.00 O ATOM 495 CB ALA A 30 42.250 4.120 7.431 1.00 0.00 C ATOM 0 H ALA A 30 42.850 4.809 5.153 1.00 0.00 H new ATOM 0 HA ALA A 30 41.109 2.898 6.113 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.810 3.680 8.326 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.186 3.612 7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.445 5.178 7.605 1.00 0.00 H new ATOM 501 N ASN A 31 38.874 3.899 6.168 1.00 0.00 N ATOM 502 CA ASN A 31 37.523 4.396 6.367 1.00 0.00 C ATOM 503 C ASN A 31 37.388 5.772 5.711 1.00 0.00 C ATOM 504 O ASN A 31 36.474 6.529 6.031 1.00 0.00 O ATOM 505 CB ASN A 31 37.206 4.549 7.856 1.00 0.00 C ATOM 506 CG ASN A 31 36.093 3.589 8.282 1.00 0.00 C ATOM 507 OD1 ASN A 31 35.910 2.523 7.718 1.00 0.00 O ATOM 508 ND2 ASN A 31 35.364 4.025 9.305 1.00 0.00 N ATOM 0 H ASN A 31 38.930 2.975 5.739 1.00 0.00 H new ATOM 0 HA ASN A 31 36.832 3.680 5.923 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.103 4.355 8.444 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.905 5.576 8.064 1.00 0.00 H new ATOM 0 HD21 ASN A 31 34.597 3.456 9.664 1.00 0.00 H new ATOM 0 HD22 ASN A 31 35.572 4.928 9.731 1.00 0.00 H new ATOM 515 N VAL A 32 38.313 6.053 4.805 1.00 0.00 N ATOM 516 CA VAL A 32 38.310 7.324 4.101 1.00 0.00 C ATOM 517 C VAL A 32 38.088 8.457 5.105 1.00 0.00 C ATOM 518 O VAL A 32 37.673 9.552 4.729 1.00 0.00 O ATOM 519 CB VAL A 32 37.263 7.301 2.985 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.281 5.962 2.244 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.868 7.605 3.535 1.00 0.00 C ATOM 0 H VAL A 32 39.070 5.422 4.542 1.00 0.00 H new ATOM 0 HA VAL A 32 39.273 7.498 3.622 1.00 0.00 H new ATOM 0 HB VAL A 32 37.518 8.083 2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.528 5.972 1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 32 38.265 5.803 1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.063 5.156 2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.143 7.582 2.721 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.600 6.857 4.281 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.866 8.593 3.995 1.00 0.00 H new ATOM 531 N LEU A 33 38.375 8.155 6.363 1.00 0.00 N ATOM 532 CA LEU A 33 38.213 9.135 7.423 1.00 0.00 C ATOM 533 C LEU A 33 36.723 9.413 7.630 1.00 0.00 C ATOM 534 O LEU A 33 36.196 9.212 8.724 1.00 0.00 O ATOM 535 CB LEU A 33 39.037 10.389 7.126 1.00 0.00 C ATOM 536 CG LEU A 33 39.267 11.336 8.305 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.759 11.608 8.508 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.467 12.629 8.133 1.00 0.00 C ATOM 0 H LEU A 33 38.719 7.246 6.672 1.00 0.00 H new ATOM 0 HA LEU A 33 38.600 8.745 8.364 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.008 10.078 6.740 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.541 10.945 6.330 1.00 0.00 H new ATOM 0 HG LEU A 33 38.903 10.849 9.210 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.894 12.284 9.352 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.276 10.670 8.708 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.171 12.065 7.608 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.648 13.285 8.985 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.778 13.130 7.216 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.404 12.394 8.075 1.00 0.00 H new ATOM 550 N ARG A 34 36.085 9.872 6.563 1.00 0.00 N ATOM 551 CA ARG A 34 34.666 10.181 6.614 1.00 0.00 C ATOM 552 C ARG A 34 33.861 8.923 6.948 1.00 0.00 C ATOM 553 O ARG A 34 32.874 8.989 7.678 1.00 0.00 O ATOM 554 CB ARG A 34 34.179 10.752 5.281 1.00 0.00 C ATOM 555 CG ARG A 34 32.938 11.625 5.480 1.00 0.00 C ATOM 556 CD ARG A 34 33.292 13.111 5.384 1.00 0.00 C ATOM 557 NE ARG A 34 32.092 13.935 5.645 1.00 0.00 N ATOM 558 CZ ARG A 34 31.683 14.308 6.876 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.376 13.933 7.972 1.00 0.00 N ATOM 560 NH2 ARG A 34 30.594 15.046 6.993 1.00 0.00 N ATOM 0 H ARG A 34 36.525 10.037 5.658 1.00 0.00 H new ATOM 0 HA ARG A 34 34.517 10.929 7.393 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.973 11.341 4.822 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.949 9.937 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.190 11.376 4.728 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.494 11.415 6.453 1.00 0.00 H new ATOM 0 HD2 ARG A 34 34.074 13.354 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 34 33.689 13.335 4.394 1.00 0.00 H new ATOM 0 HE ARG A 34 31.539 14.241 4.844 1.00 0.00 H new ATOM 0 HH11 ARG A 34 33.216 13.363 7.874 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.059 14.220 8.898 1.00 0.00 H new ATOM 0 HH21 ARG A 34 30.076 15.326 6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 34 30.271 15.336 7.916 1.00 0.00 H new ATOM 573 N GLU A 35 34.314 7.806 6.396 1.00 0.00 N ATOM 574 CA GLU A 35 33.648 6.535 6.625 1.00 0.00 C ATOM 575 C GLU A 35 32.142 6.676 6.394 1.00 0.00 C ATOM 576 O GLU A 35 31.342 6.064 7.101 1.00 0.00 O ATOM 577 CB GLU A 35 33.940 6.010 8.032 1.00 0.00 C ATOM 578 CG GLU A 35 33.247 6.867 9.093 1.00 0.00 C ATOM 579 CD GLU A 35 33.110 6.104 10.412 1.00 0.00 C ATOM 580 OE1 GLU A 35 31.988 5.918 10.906 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.221 5.697 10.924 1.00 0.00 O ATOM 0 H GLU A 35 35.134 7.755 5.791 1.00 0.00 H new ATOM 0 HA GLU A 35 34.038 5.808 5.913 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.602 4.977 8.116 1.00 0.00 H new ATOM 0 HB3 GLU A 35 35.016 6.008 8.207 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.817 7.782 9.256 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.261 7.165 8.737 1.00 0.00 H new ATOM 589 N THR A 36 31.801 7.485 5.402 1.00 0.00 N ATOM 590 CA THR A 36 30.405 7.713 5.069 1.00 0.00 C ATOM 591 C THR A 36 29.765 6.427 4.542 1.00 0.00 C ATOM 592 O THR A 36 28.544 6.282 4.566 1.00 0.00 O ATOM 593 CB THR A 36 30.340 8.875 4.075 1.00 0.00 C ATOM 594 OG1 THR A 36 30.121 10.020 4.894 1.00 0.00 O ATOM 595 CG2 THR A 36 29.099 8.813 3.182 1.00 0.00 C ATOM 0 H THR A 36 32.467 7.991 4.818 1.00 0.00 H new ATOM 0 HA THR A 36 29.828 7.988 5.952 1.00 0.00 H new ATOM 0 HB THR A 36 31.235 8.871 3.453 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.068 10.820 4.330 1.00 0.00 H new ATOM 0 HG21 THR A 36 29.102 9.660 2.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 29.107 7.884 2.612 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.203 8.851 3.801 1.00 0.00 H new ATOM 603 N TRP A 37 30.619 5.526 4.079 1.00 0.00 N ATOM 604 CA TRP A 37 30.152 4.257 3.547 1.00 0.00 C ATOM 605 C TRP A 37 30.005 3.280 4.716 1.00 0.00 C ATOM 606 O TRP A 37 29.473 2.184 4.550 1.00 0.00 O ATOM 607 CB TRP A 37 31.090 3.743 2.453 1.00 0.00 C ATOM 608 CG TRP A 37 32.107 4.777 1.968 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.409 4.860 2.272 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.851 5.881 1.073 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.009 5.932 1.643 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.031 6.572 0.890 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.661 6.281 0.440 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.137 7.705 0.075 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.784 7.416 -0.371 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.964 8.123 -0.566 1.00 0.00 C ATOM 0 H TRP A 37 31.631 5.650 4.061 1.00 0.00 H new ATOM 0 HA TRP A 37 29.181 4.374 3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.625 2.871 2.828 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.493 3.410 1.604 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.925 4.174 2.927 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.989 6.204 1.717 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.727 5.755 0.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 34.073 8.229 -0.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.899 7.767 -0.881 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.977 8.991 -1.209 1.00 0.00 H new ATOM 627 N LEU A 38 30.485 3.714 5.872 1.00 0.00 N ATOM 628 CA LEU A 38 30.413 2.892 7.068 1.00 0.00 C ATOM 629 C LEU A 38 29.151 3.252 7.854 1.00 0.00 C ATOM 630 O LEU A 38 28.704 2.483 8.703 1.00 0.00 O ATOM 631 CB LEU A 38 31.702 3.018 7.883 1.00 0.00 C ATOM 632 CG LEU A 38 32.977 2.514 7.204 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.745 1.155 6.542 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.516 3.549 6.214 1.00 0.00 C ATOM 0 H LEU A 38 30.925 4.624 6.006 1.00 0.00 H new ATOM 0 HA LEU A 38 30.333 1.838 6.802 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.843 4.067 8.143 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.572 2.473 8.818 1.00 0.00 H new ATOM 0 HG LEU A 38 33.739 2.373 7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.667 0.820 6.067 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.441 0.430 7.297 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.961 1.246 5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.422 3.166 5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.766 3.745 5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.744 4.474 6.743 1.00 0.00 H new ATOM 646 N ILE A 39 28.612 4.421 7.543 1.00 0.00 N ATOM 647 CA ILE A 39 27.410 4.893 8.209 1.00 0.00 C ATOM 648 C ILE A 39 26.210 4.710 7.277 1.00 0.00 C ATOM 649 O ILE A 39 25.156 4.239 7.701 1.00 0.00 O ATOM 650 CB ILE A 39 27.596 6.330 8.697 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.451 7.136 7.717 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.171 6.358 10.115 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.185 8.636 7.861 1.00 0.00 C ATOM 0 H ILE A 39 28.986 5.056 6.838 1.00 0.00 H new ATOM 0 HA ILE A 39 27.213 4.301 9.103 1.00 0.00 H new ATOM 0 HB ILE A 39 26.616 6.806 8.737 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.506 6.932 7.897 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.235 6.821 6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.293 7.392 10.438 1.00 0.00 H new ATOM 0 HG22 ILE A 39 27.490 5.844 10.794 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.139 5.858 10.125 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.806 9.185 7.153 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.134 8.840 7.657 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.426 8.952 8.876 1.00 0.00 H new ATOM 665 N TYR A 40 26.411 5.093 6.025 1.00 0.00 N ATOM 666 CA TYR A 40 25.359 4.978 5.029 1.00 0.00 C ATOM 667 C TYR A 40 23.987 5.260 5.646 1.00 0.00 C ATOM 668 O TYR A 40 23.330 4.350 6.149 1.00 0.00 O ATOM 669 CB TYR A 40 25.397 3.528 4.541 1.00 0.00 C ATOM 670 CG TYR A 40 25.422 2.493 5.667 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.623 2.126 6.241 1.00 0.00 C ATOM 672 CD2 TYR A 40 24.244 1.926 6.109 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.646 1.152 7.301 1.00 0.00 C ATOM 674 CE2 TYR A 40 24.268 0.951 7.170 1.00 0.00 C ATOM 675 CZ TYR A 40 25.468 0.613 7.713 1.00 0.00 C ATOM 676 OH TYR A 40 25.490 -0.308 8.714 1.00 0.00 O ATOM 0 H TYR A 40 27.287 5.483 5.677 1.00 0.00 H new ATOM 0 HA TYR A 40 25.514 5.695 4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 40 24.526 3.344 3.912 1.00 0.00 H new ATOM 0 HB3 TYR A 40 26.278 3.389 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.545 2.569 5.895 1.00 0.00 H new ATOM 0 HD2 TYR A 40 23.305 2.213 5.660 1.00 0.00 H new ATOM 0 HE1 TYR A 40 27.578 0.856 7.759 1.00 0.00 H new ATOM 0 HE2 TYR A 40 23.354 0.499 7.526 1.00 0.00 H new ATOM 0 HH TYR A 40 24.576 -0.606 8.905 1.00 0.00 H new