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= -2.41! C(o=-2.4!,f=-13!) USER MOD Single : A 36 THR OG1 : rot 70:sc= 0.146 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.393 2.466 4.522 1.00 0.00 N ATOM 472 CA ALA A 28 45.731 3.879 4.506 1.00 0.00 C ATOM 473 C ALA A 28 44.445 4.706 4.444 1.00 0.00 C ATOM 474 O ALA A 28 44.401 5.828 4.946 1.00 0.00 O ATOM 475 CB ALA A 28 46.666 4.167 3.329 1.00 0.00 C ATOM 0 HA ALA A 28 46.259 4.158 5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.920 5.227 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 28 47.576 3.577 3.435 1.00 0.00 H new ATOM 0 HB3 ALA A 28 46.169 3.902 2.396 1.00 0.00 H new ATOM 481 N ALA A 29 43.431 4.120 3.825 1.00 0.00 N ATOM 482 CA ALA A 29 42.148 4.788 3.692 1.00 0.00 C ATOM 483 C ALA A 29 41.291 4.489 4.924 1.00 0.00 C ATOM 484 O ALA A 29 40.686 5.393 5.498 1.00 0.00 O ATOM 485 CB ALA A 29 41.474 4.346 2.392 1.00 0.00 C ATOM 0 H ALA A 29 43.472 3.189 3.410 1.00 0.00 H new ATOM 0 HA ALA A 29 42.282 5.868 3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.511 4.847 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.109 4.608 1.546 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.321 3.267 2.410 1.00 0.00 H new ATOM 491 N ALA A 30 41.268 3.217 5.294 1.00 0.00 N ATOM 492 CA ALA A 30 40.495 2.787 6.447 1.00 0.00 C ATOM 493 C ALA A 30 39.012 3.061 6.192 1.00 0.00 C ATOM 494 O ALA A 30 38.267 2.159 5.813 1.00 0.00 O ATOM 495 CB ALA A 30 41.012 3.495 7.701 1.00 0.00 C ATOM 0 H ALA A 30 41.772 2.470 4.816 1.00 0.00 H new ATOM 0 HA ALA A 30 40.609 1.715 6.608 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.432 3.173 8.566 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.062 3.244 7.854 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.911 4.573 7.578 1.00 0.00 H new ATOM 501 N ASN A 31 38.627 4.310 6.412 1.00 0.00 N ATOM 502 CA ASN A 31 37.246 4.714 6.211 1.00 0.00 C ATOM 503 C ASN A 31 37.214 6.081 5.524 1.00 0.00 C ATOM 504 O ASN A 31 36.169 6.728 5.469 1.00 0.00 O ATOM 505 CB ASN A 31 36.509 4.839 7.546 1.00 0.00 C ATOM 506 CG ASN A 31 37.160 5.902 8.434 1.00 0.00 C ATOM 507 OD1 ASN A 31 38.137 6.536 8.073 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.566 6.059 9.613 1.00 0.00 N ATOM 0 H ASN A 31 39.248 5.055 6.728 1.00 0.00 H new ATOM 0 HA ASN A 31 36.758 3.955 5.599 1.00 0.00 H new ATOM 0 HB2 ASN A 31 35.466 5.099 7.367 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.514 3.878 8.060 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.926 6.744 10.278 1.00 0.00 H new ATOM 0 HD22 ASN A 31 35.751 5.495 9.852 1.00 0.00 H new ATOM 515 N VAL A 32 38.371 6.479 5.016 1.00 0.00 N ATOM 516 CA VAL A 32 38.489 7.757 4.334 1.00 0.00 C ATOM 517 C VAL A 32 38.140 8.884 5.308 1.00 0.00 C ATOM 518 O VAL A 32 37.900 10.016 4.892 1.00 0.00 O ATOM 519 CB VAL A 32 37.616 7.761 3.077 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.190 6.341 2.700 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.398 8.669 3.258 1.00 0.00 C ATOM 0 H VAL A 32 39.235 5.939 5.063 1.00 0.00 H new ATOM 0 HA VAL A 32 39.514 7.920 4.002 1.00 0.00 H new ATOM 0 HB VAL A 32 38.213 8.160 2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.571 6.373 1.804 1.00 0.00 H new ATOM 0 HG12 VAL A 32 38.075 5.734 2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.620 5.903 3.519 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.795 8.654 2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.800 8.313 4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.730 9.688 3.456 1.00 0.00 H new ATOM 531 N LEU A 33 38.123 8.534 6.586 1.00 0.00 N ATOM 532 CA LEU A 33 37.807 9.502 7.622 1.00 0.00 C ATOM 533 C LEU A 33 36.297 9.746 7.643 1.00 0.00 C ATOM 534 O LEU A 33 35.650 9.567 8.674 1.00 0.00 O ATOM 535 CB LEU A 33 38.633 10.776 7.435 1.00 0.00 C ATOM 536 CG LEU A 33 39.312 11.326 8.691 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.827 11.421 8.499 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.702 12.668 9.102 1.00 0.00 C ATOM 0 H LEU A 33 38.323 7.594 6.927 1.00 0.00 H new ATOM 0 HA LEU A 33 38.081 9.113 8.603 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.401 10.581 6.687 1.00 0.00 H new ATOM 0 HB3 LEU A 33 37.982 11.551 7.029 1.00 0.00 H new ATOM 0 HG LEU A 33 39.134 10.627 9.508 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.285 11.815 9.406 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.230 10.430 8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.047 12.086 7.664 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.203 13.036 9.997 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.828 13.388 8.293 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.640 12.537 9.309 1.00 0.00 H new ATOM 550 N ARG A 34 35.779 10.152 6.493 1.00 0.00 N ATOM 551 CA ARG A 34 34.357 10.422 6.367 1.00 0.00 C ATOM 552 C ARG A 34 33.544 9.190 6.769 1.00 0.00 C ATOM 553 O ARG A 34 32.486 9.313 7.384 1.00 0.00 O ATOM 554 CB ARG A 34 33.997 10.816 4.933 1.00 0.00 C ATOM 555 CG ARG A 34 34.437 12.249 4.631 1.00 0.00 C ATOM 556 CD ARG A 34 33.264 13.088 4.120 1.00 0.00 C ATOM 557 NE ARG A 34 33.753 14.135 3.196 1.00 0.00 N ATOM 558 CZ ARG A 34 34.210 15.341 3.592 1.00 0.00 C ATOM 559 NH1 ARG A 34 34.243 15.665 4.903 1.00 0.00 N ATOM 560 NH2 ARG A 34 34.623 16.201 2.680 1.00 0.00 N ATOM 0 H ARG A 34 36.319 10.300 5.640 1.00 0.00 H new ATOM 0 HA ARG A 34 34.117 11.252 7.032 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.474 10.130 4.233 1.00 0.00 H new ATOM 0 HB3 ARG A 34 32.921 10.724 4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 34 34.849 12.704 5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 34 35.233 12.239 3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.544 12.448 3.609 1.00 0.00 H new ATOM 0 HD3 ARG A 34 32.742 13.548 4.960 1.00 0.00 H new ATOM 0 HE ARG A 34 33.744 13.932 2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 34 33.921 14.996 5.602 1.00 0.00 H new ATOM 0 HH12 ARG A 34 34.590 16.579 5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 34 34.594 15.950 1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 34 34.971 17.117 2.963 1.00 0.00 H new ATOM 573 N GLU A 35 34.071 8.029 6.407 1.00 0.00 N ATOM 574 CA GLU A 35 33.407 6.776 6.723 1.00 0.00 C ATOM 575 C GLU A 35 31.930 6.844 6.333 1.00 0.00 C ATOM 576 O GLU A 35 31.079 6.258 7.001 1.00 0.00 O ATOM 577 CB GLU A 35 33.568 6.428 8.204 1.00 0.00 C ATOM 578 CG GLU A 35 32.739 7.370 9.081 1.00 0.00 C ATOM 579 CD GLU A 35 32.493 6.759 10.462 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.369 5.531 10.583 1.00 0.00 O ATOM 581 OE2 GLU A 35 32.432 7.608 11.431 1.00 0.00 O ATOM 0 H GLU A 35 34.950 7.930 5.898 1.00 0.00 H new ATOM 0 HA GLU A 35 33.879 5.982 6.144 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.257 5.398 8.375 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.619 6.494 8.485 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.257 8.323 9.188 1.00 0.00 H new ATOM 0 HG3 GLU A 35 31.785 7.578 8.596 1.00 0.00 H new ATOM 589 N THR A 36 31.669 7.565 5.252 1.00 0.00 N ATOM 590 CA THR A 36 30.308 7.717 4.765 1.00 0.00 C ATOM 591 C THR A 36 29.809 6.404 4.158 1.00 0.00 C ATOM 592 O THR A 36 28.607 6.219 3.974 1.00 0.00 O ATOM 593 CB THR A 36 30.287 8.888 3.780 1.00 0.00 C ATOM 594 OG1 THR A 36 31.522 8.775 3.079 1.00 0.00 O ATOM 595 CG2 THR A 36 30.380 10.245 4.482 1.00 0.00 C ATOM 0 H THR A 36 32.376 8.050 4.700 1.00 0.00 H new ATOM 0 HA THR A 36 29.620 7.945 5.579 1.00 0.00 H new ATOM 0 HB THR A 36 29.373 8.847 3.188 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.498 7.985 2.499 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.361 11.042 3.738 1.00 0.00 H new ATOM 0 HG22 THR A 36 29.535 10.362 5.161 1.00 0.00 H new ATOM 0 HG23 THR A 36 31.310 10.299 5.048 1.00 0.00 H new ATOM 603 N TRP A 37 30.757 5.527 3.864 1.00 0.00 N ATOM 604 CA TRP A 37 30.428 4.237 3.282 1.00 0.00 C ATOM 605 C TRP A 37 30.280 3.228 4.422 1.00 0.00 C ATOM 606 O TRP A 37 29.712 2.153 4.235 1.00 0.00 O ATOM 607 CB TRP A 37 31.474 3.820 2.246 1.00 0.00 C ATOM 608 CG TRP A 37 32.384 4.961 1.787 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.633 5.232 2.189 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.064 5.979 0.816 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.139 6.347 1.551 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.154 6.815 0.689 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.891 6.187 0.069 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.181 7.915 -0.176 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.933 7.291 -0.791 1.00 0.00 C ATOM 616 CH2 TRP A 37 32.023 8.142 -0.930 1.00 0.00 C ATOM 0 H TRP A 37 31.753 5.684 4.018 1.00 0.00 H new ATOM 0 HA TRP A 37 29.485 4.288 2.738 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.090 3.025 2.666 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.964 3.404 1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.176 4.651 2.920 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.065 6.753 1.687 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.026 5.546 0.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 34.048 8.554 -0.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.057 7.496 -1.388 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.977 8.975 -1.616 1.00 0.00 H new ATOM 627 N LEU A 38 30.802 3.609 5.579 1.00 0.00 N ATOM 628 CA LEU A 38 30.736 2.751 6.749 1.00 0.00 C ATOM 629 C LEU A 38 29.499 3.114 7.573 1.00 0.00 C ATOM 630 O LEU A 38 28.778 2.233 8.039 1.00 0.00 O ATOM 631 CB LEU A 38 32.044 2.821 7.540 1.00 0.00 C ATOM 632 CG LEU A 38 33.309 2.413 6.782 1.00 0.00 C ATOM 633 CD1 LEU A 38 33.431 3.184 5.466 1.00 0.00 C ATOM 634 CD2 LEU A 38 34.551 2.576 7.660 1.00 0.00 C ATOM 0 H LEU A 38 31.273 4.501 5.731 1.00 0.00 H new ATOM 0 HA LEU A 38 30.627 1.708 6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 38 32.173 3.842 7.900 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.949 2.183 8.418 1.00 0.00 H new ATOM 0 HG LEU A 38 33.231 1.355 6.530 1.00 0.00 H new ATOM 0 HD11 LEU A 38 34.338 2.876 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.564 2.973 4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 38 33.477 4.253 5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 38 35.436 2.279 7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.647 3.618 7.964 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.456 1.947 8.545 1.00 0.00 H new ATOM 646 N ILE A 39 29.291 4.414 7.728 1.00 0.00 N ATOM 647 CA ILE A 39 28.154 4.904 8.488 1.00 0.00 C ATOM 648 C ILE A 39 26.873 4.683 7.681 1.00 0.00 C ATOM 649 O ILE A 39 25.818 4.405 8.249 1.00 0.00 O ATOM 650 CB ILE A 39 28.375 6.360 8.903 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.713 7.231 7.691 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.440 6.463 9.998 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.632 8.287 7.456 1.00 0.00 C ATOM 0 H ILE A 39 29.891 5.142 7.340 1.00 0.00 H new ATOM 0 HA ILE A 39 28.047 4.344 9.417 1.00 0.00 H new ATOM 0 HB ILE A 39 27.444 6.740 9.323 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.675 7.719 7.846 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.813 6.604 6.805 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.578 7.508 10.275 1.00 0.00 H new ATOM 0 HG22 ILE A 39 29.120 5.896 10.872 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.382 6.058 9.628 1.00 0.00 H new ATOM 0 HD11 ILE A 39 27.897 8.892 6.589 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.676 7.795 7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 39 27.552 8.927 8.334 1.00 0.00 H new ATOM 665 N TYR A 40 27.008 4.814 6.370 1.00 0.00 N ATOM 666 CA TYR A 40 25.875 4.631 5.479 1.00 0.00 C ATOM 667 C TYR A 40 24.716 5.551 5.871 1.00 0.00 C ATOM 668 O TYR A 40 24.068 5.337 6.894 1.00 0.00 O ATOM 669 CB TYR A 40 25.435 3.176 5.649 1.00 0.00 C ATOM 670 CG TYR A 40 26.151 2.196 4.717 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.278 2.490 3.374 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.669 1.020 5.218 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.951 1.568 2.497 1.00 0.00 C ATOM 674 CE2 TYR A 40 27.342 0.098 4.341 1.00 0.00 C ATOM 675 CZ TYR A 40 27.451 0.417 3.023 1.00 0.00 C ATOM 676 OH TYR A 40 28.087 -0.453 2.195 1.00 0.00 O ATOM 0 H TYR A 40 27.885 5.045 5.903 1.00 0.00 H new ATOM 0 HA TYR A 40 26.153 4.866 4.452 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.609 2.873 6.681 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.361 3.109 5.474 1.00 0.00 H new ATOM 0 HD1 TYR A 40 25.873 3.411 2.982 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.570 0.791 6.269 1.00 0.00 H new ATOM 0 HE1 TYR A 40 27.057 1.785 1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.751 -0.826 4.721 1.00 0.00 H new ATOM 0 HH TYR A 40 28.392 -1.230 2.709 1.00 0.00 H new