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= -4.95! C(o=-4.9!,f=-9.2!) USER MOD Single : A 36 THR OG1 : rot 173:sc= -1 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 41.708 1.492 0.092 1.00 0.00 N ATOM 472 CA ALA A 28 41.057 2.430 -0.807 1.00 0.00 C ATOM 473 C ALA A 28 40.044 3.263 -0.020 1.00 0.00 C ATOM 474 O ALA A 28 39.700 4.373 -0.424 1.00 0.00 O ATOM 475 CB ALA A 28 40.411 1.665 -1.963 1.00 0.00 C ATOM 0 HA ALA A 28 41.785 3.117 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 28 39.923 2.369 -2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 28 41.177 1.113 -2.507 1.00 0.00 H new ATOM 0 HB3 ALA A 28 39.672 0.967 -1.570 1.00 0.00 H new ATOM 481 N ALA A 29 39.593 2.696 1.090 1.00 0.00 N ATOM 482 CA ALA A 29 38.626 3.373 1.937 1.00 0.00 C ATOM 483 C ALA A 29 39.367 4.234 2.962 1.00 0.00 C ATOM 484 O ALA A 29 39.062 5.415 3.122 1.00 0.00 O ATOM 485 CB ALA A 29 37.712 2.338 2.595 1.00 0.00 C ATOM 0 H ALA A 29 39.880 1.775 1.422 1.00 0.00 H new ATOM 0 HA ALA A 29 37.994 4.036 1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 29 36.986 2.845 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 29 37.187 1.774 1.824 1.00 0.00 H new ATOM 0 HB3 ALA A 29 38.310 1.657 3.200 1.00 0.00 H new ATOM 491 N ALA A 30 40.325 3.608 3.630 1.00 0.00 N ATOM 492 CA ALA A 30 41.111 4.303 4.636 1.00 0.00 C ATOM 493 C ALA A 30 40.175 4.881 5.699 1.00 0.00 C ATOM 494 O ALA A 30 40.567 5.763 6.462 1.00 0.00 O ATOM 495 CB ALA A 30 41.965 5.379 3.963 1.00 0.00 C ATOM 0 H ALA A 30 40.575 2.628 3.495 1.00 0.00 H new ATOM 0 HA ALA A 30 41.791 3.613 5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.554 5.900 4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.633 4.913 3.239 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.317 6.092 3.453 1.00 0.00 H new ATOM 501 N ASN A 31 38.957 4.361 5.715 1.00 0.00 N ATOM 502 CA ASN A 31 37.962 4.815 6.672 1.00 0.00 C ATOM 503 C ASN A 31 37.332 6.115 6.168 1.00 0.00 C ATOM 504 O ASN A 31 36.722 6.853 6.940 1.00 0.00 O ATOM 505 CB ASN A 31 38.597 5.095 8.035 1.00 0.00 C ATOM 506 CG ASN A 31 37.729 4.542 9.168 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.614 4.089 8.966 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.301 4.605 10.367 1.00 0.00 N ATOM 0 H ASN A 31 38.636 3.630 5.081 1.00 0.00 H new ATOM 0 HA ASN A 31 37.213 4.030 6.777 1.00 0.00 H new ATOM 0 HB2 ASN A 31 39.588 4.644 8.078 1.00 0.00 H new ATOM 0 HB3 ASN A 31 38.730 6.169 8.165 1.00 0.00 H new ATOM 0 HD21 ASN A 31 37.803 4.262 11.188 1.00 0.00 H new ATOM 0 HD22 ASN A 31 39.238 4.997 10.465 1.00 0.00 H new ATOM 515 N VAL A 32 37.500 6.355 4.876 1.00 0.00 N ATOM 516 CA VAL A 32 36.955 7.553 4.260 1.00 0.00 C ATOM 517 C VAL A 32 37.210 8.752 5.175 1.00 0.00 C ATOM 518 O VAL A 32 36.459 9.726 5.151 1.00 0.00 O ATOM 519 CB VAL A 32 35.473 7.349 3.940 1.00 0.00 C ATOM 520 CG1 VAL A 32 34.791 8.682 3.629 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.292 6.358 2.788 1.00 0.00 C ATOM 0 H VAL A 32 38.006 5.740 4.239 1.00 0.00 H new ATOM 0 HA VAL A 32 37.453 7.756 3.312 1.00 0.00 H new ATOM 0 HB VAL A 32 34.995 6.926 4.823 1.00 0.00 H new ATOM 0 HG11 VAL A 32 33.738 8.509 3.405 1.00 0.00 H new ATOM 0 HG12 VAL A 32 34.874 9.343 4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 32 35.274 9.146 2.769 1.00 0.00 H new ATOM 0 HG21 VAL A 32 34.229 6.231 2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.792 6.740 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.725 5.397 3.064 1.00 0.00 H new ATOM 531 N LEU A 33 38.272 8.643 5.959 1.00 0.00 N ATOM 532 CA LEU A 33 38.635 9.706 6.880 1.00 0.00 C ATOM 533 C LEU A 33 37.364 10.311 7.480 1.00 0.00 C ATOM 534 O LEU A 33 37.327 11.499 7.796 1.00 0.00 O ATOM 535 CB LEU A 33 39.536 10.731 6.187 1.00 0.00 C ATOM 536 CG LEU A 33 40.269 11.710 7.107 1.00 0.00 C ATOM 537 CD1 LEU A 33 41.605 11.128 7.572 1.00 0.00 C ATOM 538 CD2 LEU A 33 40.441 13.072 6.432 1.00 0.00 C ATOM 0 H LEU A 33 38.893 7.834 5.975 1.00 0.00 H new ATOM 0 HA LEU A 33 39.221 9.309 7.708 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.278 10.193 5.597 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.928 11.306 5.488 1.00 0.00 H new ATOM 0 HG LEU A 33 39.659 11.866 7.996 1.00 0.00 H new ATOM 0 HD11 LEU A 33 42.106 11.843 8.224 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.428 10.201 8.118 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.234 10.924 6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.965 13.749 7.107 1.00 0.00 H new ATOM 0 HD22 LEU A 33 41.020 12.954 5.516 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.461 13.485 6.192 1.00 0.00 H new ATOM 550 N ARG A 34 36.354 9.466 7.620 1.00 0.00 N ATOM 551 CA ARG A 34 35.084 9.902 8.177 1.00 0.00 C ATOM 552 C ARG A 34 34.141 8.709 8.346 1.00 0.00 C ATOM 553 O ARG A 34 33.340 8.675 9.279 1.00 0.00 O ATOM 554 CB ARG A 34 34.419 10.946 7.278 1.00 0.00 C ATOM 555 CG ARG A 34 32.968 11.189 7.701 1.00 0.00 C ATOM 556 CD ARG A 34 32.561 12.643 7.454 1.00 0.00 C ATOM 557 NE ARG A 34 33.339 13.543 8.335 1.00 0.00 N ATOM 558 CZ ARG A 34 33.053 13.761 9.636 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.003 13.145 10.219 1.00 0.00 N ATOM 560 NH2 ARG A 34 33.815 14.586 10.329 1.00 0.00 N ATOM 0 H ARG A 34 36.389 8.481 7.357 1.00 0.00 H new ATOM 0 HA ARG A 34 35.285 10.351 9.150 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.977 11.881 7.326 1.00 0.00 H new ATOM 0 HB3 ARG A 34 34.448 10.610 6.241 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.307 10.523 7.146 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.848 10.949 8.757 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.733 12.905 6.410 1.00 0.00 H new ATOM 0 HD3 ARG A 34 31.495 12.768 7.643 1.00 0.00 H new ATOM 0 HE ARG A 34 34.141 14.029 7.934 1.00 0.00 H new ATOM 0 HH11 ARG A 34 31.419 12.509 9.676 1.00 0.00 H new ATOM 0 HH12 ARG A 34 31.794 13.315 11.203 1.00 0.00 H new ATOM 0 HH21 ARG A 34 34.606 15.048 9.880 1.00 0.00 H new ATOM 0 HH22 ARG A 34 33.613 14.762 11.313 1.00 0.00 H new ATOM 573 N GLU A 35 34.267 7.761 7.430 1.00 0.00 N ATOM 574 CA GLU A 35 33.436 6.570 7.466 1.00 0.00 C ATOM 575 C GLU A 35 32.157 6.790 6.655 1.00 0.00 C ATOM 576 O GLU A 35 31.123 7.159 7.208 1.00 0.00 O ATOM 577 CB GLU A 35 33.109 6.173 8.907 1.00 0.00 C ATOM 578 CG GLU A 35 34.330 6.344 9.813 1.00 0.00 C ATOM 579 CD GLU A 35 34.691 5.025 10.501 1.00 0.00 C ATOM 580 OE1 GLU A 35 33.885 4.084 10.498 1.00 0.00 O ATOM 581 OE2 GLU A 35 35.857 4.999 11.051 1.00 0.00 O ATOM 0 H GLU A 35 34.933 7.793 6.658 1.00 0.00 H new ATOM 0 HA GLU A 35 33.993 5.749 7.015 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.287 6.785 9.279 1.00 0.00 H new ATOM 0 HB3 GLU A 35 32.773 5.136 8.935 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.178 6.695 9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.126 7.106 10.565 1.00 0.00 H new ATOM 589 N THR A 36 32.271 6.554 5.356 1.00 0.00 N ATOM 590 CA THR A 36 31.137 6.721 4.463 1.00 0.00 C ATOM 591 C THR A 36 30.434 5.382 4.236 1.00 0.00 C ATOM 592 O THR A 36 29.259 5.347 3.875 1.00 0.00 O ATOM 593 CB THR A 36 31.643 7.368 3.172 1.00 0.00 C ATOM 594 OG1 THR A 36 31.582 8.767 3.436 1.00 0.00 O ATOM 595 CG2 THR A 36 30.681 7.167 2.000 1.00 0.00 C ATOM 0 H THR A 36 33.131 6.249 4.901 1.00 0.00 H new ATOM 0 HA THR A 36 30.384 7.377 4.899 1.00 0.00 H new ATOM 0 HB THR A 36 32.618 6.952 2.917 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.997 9.258 2.696 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.088 7.645 1.109 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.553 6.101 1.813 1.00 0.00 H new ATOM 0 HG23 THR A 36 29.715 7.611 2.242 1.00 0.00 H new ATOM 603 N TRP A 37 31.183 4.312 4.458 1.00 0.00 N ATOM 604 CA TRP A 37 30.646 2.973 4.283 1.00 0.00 C ATOM 605 C TRP A 37 29.963 2.563 5.589 1.00 0.00 C ATOM 606 O TRP A 37 29.232 1.574 5.628 1.00 0.00 O ATOM 607 CB TRP A 37 31.740 1.996 3.848 1.00 0.00 C ATOM 608 CG TRP A 37 33.030 2.674 3.381 1.00 0.00 C ATOM 609 CD1 TRP A 37 34.155 2.876 4.080 1.00 0.00 C ATOM 610 CD2 TRP A 37 33.282 3.234 2.075 1.00 0.00 C ATOM 611 NE1 TRP A 37 35.111 3.522 3.323 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.563 3.747 2.065 1.00 0.00 C ATOM 613 CE3 TRP A 37 32.456 3.304 0.940 1.00 0.00 C ATOM 614 CZ2 TRP A 37 35.132 4.367 0.946 1.00 0.00 C ATOM 615 CZ3 TRP A 37 33.039 3.927 -0.170 1.00 0.00 C ATOM 616 CH2 TRP A 37 34.327 4.449 -0.196 1.00 0.00 C ATOM 0 H TRP A 37 32.157 4.345 4.758 1.00 0.00 H new ATOM 0 HA TRP A 37 29.906 2.956 3.483 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.972 1.332 4.681 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.356 1.373 3.040 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.296 2.572 5.107 1.00 0.00 H new ATOM 0 HE1 TRP A 37 36.047 3.786 3.630 1.00 0.00 H new ATOM 0 HE3 TRP A 37 31.451 2.909 0.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 36.138 4.761 0.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 32.446 4.008 -1.069 1.00 0.00 H new ATOM 0 HH2 TRP A 37 34.705 4.916 -1.094 1.00 0.00 H new ATOM 627 N LEU A 38 30.226 3.343 6.628 1.00 0.00 N ATOM 628 CA LEU A 38 29.645 3.073 7.932 1.00 0.00 C ATOM 629 C LEU A 38 28.354 3.878 8.087 1.00 0.00 C ATOM 630 O LEU A 38 27.400 3.413 8.709 1.00 0.00 O ATOM 631 CB LEU A 38 30.669 3.335 9.038 1.00 0.00 C ATOM 632 CG LEU A 38 31.931 2.470 9.002 1.00 0.00 C ATOM 633 CD1 LEU A 38 31.581 0.999 8.774 1.00 0.00 C ATOM 634 CD2 LEU A 38 32.924 2.992 7.961 1.00 0.00 C ATOM 0 H LEU A 38 30.834 4.162 6.593 1.00 0.00 H new ATOM 0 HA LEU A 38 29.377 2.020 8.019 1.00 0.00 H new ATOM 0 HB2 LEU A 38 30.968 4.382 8.988 1.00 0.00 H new ATOM 0 HB3 LEU A 38 30.180 3.189 10.001 1.00 0.00 H new ATOM 0 HG LEU A 38 32.419 2.537 9.974 1.00 0.00 H new ATOM 0 HD11 LEU A 38 32.496 0.406 8.753 1.00 0.00 H new ATOM 0 HD12 LEU A 38 30.940 0.648 9.583 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.058 0.893 7.824 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.812 2.360 7.956 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.460 2.974 6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.208 4.014 8.210 1.00 0.00 H new ATOM 646 N ILE A 39 28.364 5.071 7.511 1.00 0.00 N ATOM 647 CA ILE A 39 27.205 5.944 7.577 1.00 0.00 C ATOM 648 C ILE A 39 26.202 5.536 6.496 1.00 0.00 C ATOM 649 O ILE A 39 24.993 5.581 6.718 1.00 0.00 O ATOM 650 CB ILE A 39 27.634 7.411 7.496 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.412 7.684 6.207 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.424 7.821 8.740 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.609 8.579 5.261 1.00 0.00 C ATOM 0 H ILE A 39 29.157 5.454 6.996 1.00 0.00 H new ATOM 0 HA ILE A 39 26.701 5.836 8.537 1.00 0.00 H new ATOM 0 HB ILE A 39 26.736 8.028 7.467 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.362 8.161 6.446 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.644 6.741 5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.717 8.868 8.657 1.00 0.00 H new ATOM 0 HG22 ILE A 39 27.803 7.687 9.626 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.316 7.201 8.825 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.185 8.757 4.353 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.670 8.088 5.005 1.00 0.00 H new ATOM 0 HD13 ILE A 39 27.399 9.530 5.750 1.00 0.00 H new ATOM 665 N TYR A 40 26.741 5.148 5.350 1.00 0.00 N ATOM 666 CA TYR A 40 25.908 4.733 4.234 1.00 0.00 C ATOM 667 C TYR A 40 24.868 5.804 3.898 1.00 0.00 C ATOM 668 O TYR A 40 24.792 6.833 4.567 1.00 0.00 O ATOM 669 CB TYR A 40 25.186 3.465 4.696 1.00 0.00 C ATOM 670 CG TYR A 40 25.740 2.176 4.086 1.00 0.00 C ATOM 671 CD1 TYR A 40 27.104 2.001 3.965 1.00 0.00 C ATOM 672 CD2 TYR A 40 24.877 1.189 3.658 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.625 0.788 3.391 1.00 0.00 C ATOM 674 CE2 TYR A 40 25.399 -0.025 3.084 1.00 0.00 C ATOM 675 CZ TYR A 40 26.747 -0.165 2.979 1.00 0.00 C ATOM 676 OH TYR A 40 27.240 -1.311 2.437 1.00 0.00 O ATOM 0 H TYR A 40 27.744 5.112 5.170 1.00 0.00 H new ATOM 0 HA TYR A 40 26.514 4.568 3.343 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.250 3.398 5.782 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.129 3.549 4.444 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.780 2.774 4.301 1.00 0.00 H new ATOM 0 HD2 TYR A 40 23.810 1.326 3.753 1.00 0.00 H new ATOM 0 HE1 TYR A 40 28.690 0.638 3.290 1.00 0.00 H new ATOM 0 HE2 TYR A 40 24.734 -0.806 2.745 1.00 0.00 H new ATOM 0 HH TYR A 40 26.498 -1.901 2.189 1.00 0.00 H new