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= -1.37! C(o=-1.4!,f=-4.2!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0708 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.959 4.323 4.265 1.00 0.00 N ATOM 472 CA ALA A 28 45.365 3.315 3.403 1.00 0.00 C ATOM 473 C ALA A 28 43.934 3.730 3.053 1.00 0.00 C ATOM 474 O ALA A 28 43.261 3.054 2.276 1.00 0.00 O ATOM 475 CB ALA A 28 45.424 1.952 4.096 1.00 0.00 C ATOM 0 HA ALA A 28 45.922 3.230 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.979 1.196 3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 28 46.463 1.691 4.297 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.873 1.997 5.035 1.00 0.00 H new ATOM 481 N ALA A 29 43.512 4.839 3.641 1.00 0.00 N ATOM 482 CA ALA A 29 42.174 5.352 3.401 1.00 0.00 C ATOM 483 C ALA A 29 41.191 4.663 4.349 1.00 0.00 C ATOM 484 O ALA A 29 40.055 4.378 3.972 1.00 0.00 O ATOM 485 CB ALA A 29 41.806 5.147 1.930 1.00 0.00 C ATOM 0 H ALA A 29 44.074 5.397 4.284 1.00 0.00 H new ATOM 0 HA ALA A 29 42.131 6.422 3.602 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.802 5.532 1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.518 5.679 1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.835 4.084 1.692 1.00 0.00 H new ATOM 491 N ALA A 30 41.663 4.415 5.562 1.00 0.00 N ATOM 492 CA ALA A 30 40.840 3.765 6.568 1.00 0.00 C ATOM 493 C ALA A 30 39.492 4.485 6.660 1.00 0.00 C ATOM 494 O ALA A 30 39.396 5.554 7.260 1.00 0.00 O ATOM 495 CB ALA A 30 41.584 3.748 7.904 1.00 0.00 C ATOM 0 H ALA A 30 42.606 4.653 5.871 1.00 0.00 H new ATOM 0 HA ALA A 30 40.643 2.729 6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.966 3.260 8.658 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.520 3.201 7.792 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.797 4.771 8.215 1.00 0.00 H new ATOM 501 N ASN A 31 38.486 3.869 6.057 1.00 0.00 N ATOM 502 CA ASN A 31 37.149 4.437 6.064 1.00 0.00 C ATOM 503 C ASN A 31 37.190 5.835 5.442 1.00 0.00 C ATOM 504 O ASN A 31 36.269 6.628 5.627 1.00 0.00 O ATOM 505 CB ASN A 31 36.614 4.571 7.491 1.00 0.00 C ATOM 506 CG ASN A 31 37.101 3.416 8.369 1.00 0.00 C ATOM 507 OD1 ASN A 31 37.630 2.423 7.897 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.893 3.601 9.669 1.00 0.00 N ATOM 0 H ASN A 31 38.570 2.982 5.560 1.00 0.00 H new ATOM 0 HA ASN A 31 36.498 3.773 5.496 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.940 5.520 7.918 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.524 4.586 7.475 1.00 0.00 H new ATOM 0 HD21 ASN A 31 37.182 2.888 10.338 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.444 4.456 9.997 1.00 0.00 H new ATOM 515 N VAL A 32 38.269 6.093 4.717 1.00 0.00 N ATOM 516 CA VAL A 32 38.442 7.381 4.066 1.00 0.00 C ATOM 517 C VAL A 32 38.269 8.496 5.099 1.00 0.00 C ATOM 518 O VAL A 32 38.012 9.645 4.741 1.00 0.00 O ATOM 519 CB VAL A 32 37.477 7.505 2.885 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.976 6.130 2.441 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.308 8.431 3.228 1.00 0.00 C ATOM 0 H VAL A 32 39.032 5.433 4.566 1.00 0.00 H new ATOM 0 HA VAL A 32 39.448 7.470 3.656 1.00 0.00 H new ATOM 0 HB VAL A 32 38.022 7.948 2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.292 6.246 1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.823 5.515 2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.456 5.648 3.268 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.637 8.502 2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.764 8.029 4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.689 9.422 3.474 1.00 0.00 H new ATOM 531 N LEU A 33 38.418 8.119 6.361 1.00 0.00 N ATOM 532 CA LEU A 33 38.282 9.074 7.448 1.00 0.00 C ATOM 533 C LEU A 33 36.813 9.481 7.582 1.00 0.00 C ATOM 534 O LEU A 33 36.208 9.298 8.637 1.00 0.00 O ATOM 535 CB LEU A 33 39.231 10.256 7.245 1.00 0.00 C ATOM 536 CG LEU A 33 39.748 10.928 8.520 1.00 0.00 C ATOM 537 CD1 LEU A 33 38.591 11.480 9.355 1.00 0.00 C ATOM 538 CD2 LEU A 33 40.630 9.971 9.324 1.00 0.00 C ATOM 0 H LEU A 33 38.631 7.166 6.655 1.00 0.00 H new ATOM 0 HA LEU A 33 38.575 8.619 8.394 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.088 9.913 6.666 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.720 11.008 6.643 1.00 0.00 H new ATOM 0 HG LEU A 33 40.371 11.775 8.233 1.00 0.00 H new ATOM 0 HD11 LEU A 33 38.985 11.952 10.255 1.00 0.00 H new ATOM 0 HD12 LEU A 33 38.039 12.216 8.771 1.00 0.00 H new ATOM 0 HD13 LEU A 33 37.923 10.665 9.635 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.984 10.473 10.225 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.051 9.090 9.603 1.00 0.00 H new ATOM 0 HD23 LEU A 33 41.484 9.667 8.718 1.00 0.00 H new ATOM 550 N ARG A 34 36.281 10.026 6.497 1.00 0.00 N ATOM 551 CA ARG A 34 34.895 10.460 6.481 1.00 0.00 C ATOM 552 C ARG A 34 33.976 9.320 6.923 1.00 0.00 C ATOM 553 O ARG A 34 32.971 9.552 7.593 1.00 0.00 O ATOM 554 CB ARG A 34 34.481 10.927 5.084 1.00 0.00 C ATOM 555 CG ARG A 34 35.173 12.241 4.717 1.00 0.00 C ATOM 556 CD ARG A 34 34.373 13.443 5.224 1.00 0.00 C ATOM 557 NE ARG A 34 34.705 13.712 6.641 1.00 0.00 N ATOM 558 CZ ARG A 34 35.736 14.485 7.043 1.00 0.00 C ATOM 559 NH1 ARG A 34 36.545 15.073 6.136 1.00 0.00 N ATOM 560 NH2 ARG A 34 35.941 14.657 8.335 1.00 0.00 N ATOM 0 H ARG A 34 36.785 10.177 5.623 1.00 0.00 H new ATOM 0 HA ARG A 34 34.801 11.296 7.174 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.735 10.161 4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.400 11.059 5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 34 36.175 12.260 5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 34 35.287 12.306 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 34 34.596 14.321 4.617 1.00 0.00 H new ATOM 0 HD3 ARG A 34 33.305 13.248 5.123 1.00 0.00 H new ATOM 0 HE ARG A 34 34.118 13.287 7.359 1.00 0.00 H new ATOM 0 HH11 ARG A 34 36.379 14.935 5.139 1.00 0.00 H new ATOM 0 HH12 ARG A 34 37.322 15.656 6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 34 35.325 14.209 9.013 1.00 0.00 H new ATOM 0 HH22 ARG A 34 36.716 15.238 8.656 1.00 0.00 H new ATOM 573 N GLU A 35 34.353 8.112 6.530 1.00 0.00 N ATOM 574 CA GLU A 35 33.575 6.935 6.878 1.00 0.00 C ATOM 575 C GLU A 35 32.085 7.199 6.656 1.00 0.00 C ATOM 576 O GLU A 35 31.305 7.212 7.607 1.00 0.00 O ATOM 577 CB GLU A 35 33.847 6.505 8.320 1.00 0.00 C ATOM 578 CG GLU A 35 33.566 7.649 9.296 1.00 0.00 C ATOM 579 CD GLU A 35 33.689 7.176 10.746 1.00 0.00 C ATOM 580 OE1 GLU A 35 34.791 6.821 11.191 1.00 0.00 O ATOM 581 OE2 GLU A 35 32.588 7.186 11.418 1.00 0.00 O ATOM 0 H GLU A 35 35.187 7.923 5.974 1.00 0.00 H new ATOM 0 HA GLU A 35 33.880 6.116 6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.224 5.647 8.571 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.884 6.185 8.418 1.00 0.00 H new ATOM 0 HG2 GLU A 35 34.265 8.466 9.116 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.565 8.043 9.122 1.00 0.00 H new ATOM 589 N THR A 36 31.734 7.405 5.395 1.00 0.00 N ATOM 590 CA THR A 36 30.351 7.668 5.036 1.00 0.00 C ATOM 591 C THR A 36 29.738 6.449 4.345 1.00 0.00 C ATOM 592 O THR A 36 28.526 6.391 4.138 1.00 0.00 O ATOM 593 CB THR A 36 30.318 8.934 4.178 1.00 0.00 C ATOM 594 OG1 THR A 36 31.576 8.932 3.508 1.00 0.00 O ATOM 595 CG2 THR A 36 30.344 10.212 5.018 1.00 0.00 C ATOM 0 H THR A 36 32.384 7.395 4.609 1.00 0.00 H new ATOM 0 HA THR A 36 29.739 7.842 5.921 1.00 0.00 H new ATOM 0 HB THR A 36 29.423 8.928 3.556 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.639 9.719 2.928 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.319 11.081 4.360 1.00 0.00 H new ATOM 0 HG22 THR A 36 29.477 10.231 5.678 1.00 0.00 H new ATOM 0 HG23 THR A 36 31.255 10.236 5.616 1.00 0.00 H new ATOM 603 N TRP A 37 30.602 5.503 4.006 1.00 0.00 N ATOM 604 CA TRP A 37 30.161 4.289 3.342 1.00 0.00 C ATOM 605 C TRP A 37 29.904 3.230 4.416 1.00 0.00 C ATOM 606 O TRP A 37 29.318 2.185 4.136 1.00 0.00 O ATOM 607 CB TRP A 37 31.176 3.839 2.290 1.00 0.00 C ATOM 608 CG TRP A 37 32.092 4.958 1.791 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.377 5.174 2.105 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.739 6.012 0.871 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.876 6.286 1.457 1.00 0.00 N ATOM 612 CE2 TRP A 37 32.848 6.812 0.682 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.523 6.281 0.219 1.00 0.00 C ATOM 614 CZ2 TRP A 37 32.852 7.933 -0.156 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.543 7.405 -0.616 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.651 8.220 -0.816 1.00 0.00 C ATOM 0 H TRP A 37 31.606 5.553 4.179 1.00 0.00 H new ATOM 0 HA TRP A 37 29.234 4.463 2.795 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.789 3.041 2.709 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.640 3.416 1.440 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.950 4.556 2.780 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.824 6.654 1.533 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.643 5.669 0.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.733 8.543 -0.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.634 7.656 -1.142 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.586 9.071 -1.478 1.00 0.00 H new ATOM 627 N LEU A 38 30.355 3.536 5.624 1.00 0.00 N ATOM 628 CA LEU A 38 30.182 2.623 6.741 1.00 0.00 C ATOM 629 C LEU A 38 28.902 2.987 7.497 1.00 0.00 C ATOM 630 O LEU A 38 28.071 2.122 7.769 1.00 0.00 O ATOM 631 CB LEU A 38 31.433 2.610 7.621 1.00 0.00 C ATOM 632 CG LEU A 38 32.773 2.563 6.883 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.800 1.417 5.870 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.087 3.912 6.231 1.00 0.00 C ATOM 0 H LEU A 38 30.840 4.404 5.853 1.00 0.00 H new ATOM 0 HA LEU A 38 30.062 1.601 6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.419 3.499 8.251 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.376 1.748 8.285 1.00 0.00 H new ATOM 0 HG LEU A 38 33.559 2.367 7.612 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.763 1.406 5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.653 0.470 6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.003 1.558 5.140 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.044 3.852 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.303 4.162 5.516 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.138 4.684 6.999 1.00 0.00 H new ATOM 646 N ILE A 39 28.785 4.268 7.815 1.00 0.00 N ATOM 647 CA ILE A 39 27.621 4.756 8.534 1.00 0.00 C ATOM 648 C ILE A 39 26.514 5.095 7.534 1.00 0.00 C ATOM 649 O ILE A 39 25.465 5.614 7.915 1.00 0.00 O ATOM 650 CB ILE A 39 28.005 5.924 9.445 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.669 7.047 8.646 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.882 5.449 10.605 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.829 8.325 8.694 1.00 0.00 C ATOM 0 H ILE A 39 29.477 4.982 7.588 1.00 0.00 H new ATOM 0 HA ILE A 39 27.229 3.982 9.194 1.00 0.00 H new ATOM 0 HB ILE A 39 27.093 6.334 9.878 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.663 7.245 9.048 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.801 6.733 7.611 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.141 6.298 11.237 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.338 4.711 11.194 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.793 4.999 10.211 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.324 9.107 8.118 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.844 8.129 8.269 1.00 0.00 H new ATOM 0 HD13 ILE A 39 27.720 8.650 9.729 1.00 0.00 H new ATOM 665 N TYR A 40 26.784 4.787 6.274 1.00 0.00 N ATOM 666 CA TYR A 40 25.824 5.051 5.216 1.00 0.00 C ATOM 667 C TYR A 40 24.447 4.486 5.571 1.00 0.00 C ATOM 668 O TYR A 40 24.334 3.609 6.426 1.00 0.00 O ATOM 669 CB TYR A 40 26.354 4.330 3.975 1.00 0.00 C ATOM 670 CG TYR A 40 26.090 2.823 3.972 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.576 2.035 4.996 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.368 2.251 2.944 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.328 0.617 4.992 1.00 0.00 C ATOM 674 CE2 TYR A 40 25.120 0.833 2.941 1.00 0.00 C ATOM 675 CZ TYR A 40 25.612 0.086 3.965 1.00 0.00 C ATOM 676 OH TYR A 40 25.378 -1.254 3.962 1.00 0.00 O ATOM 0 H TYR A 40 27.655 4.357 5.962 1.00 0.00 H new ATOM 0 HA TYR A 40 25.711 6.124 5.059 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.898 4.770 3.089 1.00 0.00 H new ATOM 0 HB3 TYR A 40 27.428 4.501 3.899 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.142 2.482 5.800 1.00 0.00 H new ATOM 0 HD2 TYR A 40 24.989 2.867 2.142 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.702 -0.011 5.787 1.00 0.00 H new ATOM 0 HE2 TYR A 40 24.556 0.373 2.143 1.00 0.00 H new ATOM 0 HH TYR A 40 24.854 -1.493 3.169 1.00 0.00 H new