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= -1.7! K(o=-1.7!,f=-2.8) USER MOD Single : A 36 THR OG1 : rot 72:sc= 0.269 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.299 3.413 3.065 1.00 0.00 N ATOM 472 CA ALA A 28 44.462 2.419 2.416 1.00 0.00 C ATOM 473 C ALA A 28 43.034 2.957 2.304 1.00 0.00 C ATOM 474 O ALA A 28 42.162 2.299 1.738 1.00 0.00 O ATOM 475 CB ALA A 28 44.530 1.105 3.198 1.00 0.00 C ATOM 0 HA ALA A 28 44.819 2.216 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 28 43.902 0.359 2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.560 0.750 3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.176 1.269 4.216 1.00 0.00 H new ATOM 481 N ALA A 29 42.839 4.147 2.852 1.00 0.00 N ATOM 482 CA ALA A 29 41.532 4.781 2.820 1.00 0.00 C ATOM 483 C ALA A 29 40.697 4.277 3.999 1.00 0.00 C ATOM 484 O ALA A 29 39.484 4.111 3.880 1.00 0.00 O ATOM 485 CB ALA A 29 40.862 4.504 1.472 1.00 0.00 C ATOM 0 H ALA A 29 43.565 4.689 3.321 1.00 0.00 H new ATOM 0 HA ALA A 29 41.628 5.862 2.921 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.882 4.980 1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.480 4.906 0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.747 3.429 1.337 1.00 0.00 H new ATOM 491 N ALA A 30 41.380 4.050 5.112 1.00 0.00 N ATOM 492 CA ALA A 30 40.717 3.569 6.312 1.00 0.00 C ATOM 493 C ALA A 30 39.468 4.413 6.572 1.00 0.00 C ATOM 494 O ALA A 30 39.564 5.532 7.072 1.00 0.00 O ATOM 495 CB ALA A 30 41.698 3.602 7.486 1.00 0.00 C ATOM 0 H ALA A 30 42.386 4.190 5.208 1.00 0.00 H new ATOM 0 HA ALA A 30 40.396 2.535 6.185 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.200 3.241 8.386 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.553 2.964 7.264 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.040 4.625 7.646 1.00 0.00 H new ATOM 501 N ASN A 31 38.324 3.844 6.221 1.00 0.00 N ATOM 502 CA ASN A 31 37.057 4.530 6.410 1.00 0.00 C ATOM 503 C ASN A 31 37.124 5.907 5.746 1.00 0.00 C ATOM 504 O ASN A 31 36.347 6.800 6.080 1.00 0.00 O ATOM 505 CB ASN A 31 36.759 4.737 7.896 1.00 0.00 C ATOM 506 CG ASN A 31 36.853 3.416 8.663 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.951 2.342 8.092 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.818 3.554 9.985 1.00 0.00 N ATOM 0 H ASN A 31 38.248 2.915 5.807 1.00 0.00 H new ATOM 0 HA ASN A 31 36.272 3.917 5.966 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.463 5.456 8.315 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.762 5.161 8.015 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.874 2.731 10.585 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.735 4.483 10.399 1.00 0.00 H new ATOM 515 N VAL A 32 38.059 6.035 4.816 1.00 0.00 N ATOM 516 CA VAL A 32 38.237 7.288 4.102 1.00 0.00 C ATOM 517 C VAL A 32 38.197 8.448 5.098 1.00 0.00 C ATOM 518 O VAL A 32 37.896 9.581 4.726 1.00 0.00 O ATOM 519 CB VAL A 32 37.188 7.413 2.996 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.031 6.094 2.237 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.847 7.883 3.563 1.00 0.00 C ATOM 0 H VAL A 32 38.701 5.292 4.540 1.00 0.00 H new ATOM 0 HA VAL A 32 39.211 7.314 3.613 1.00 0.00 H new ATOM 0 HB VAL A 32 37.535 8.166 2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.279 6.211 1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.984 5.819 1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.718 5.312 2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.119 7.964 2.756 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.492 7.164 4.301 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.973 8.857 4.036 1.00 0.00 H new ATOM 531 N LEU A 33 38.506 8.126 6.346 1.00 0.00 N ATOM 532 CA LEU A 33 38.509 9.127 7.399 1.00 0.00 C ATOM 533 C LEU A 33 37.070 9.560 7.689 1.00 0.00 C ATOM 534 O LEU A 33 36.590 9.416 8.813 1.00 0.00 O ATOM 535 CB LEU A 33 39.437 10.287 7.032 1.00 0.00 C ATOM 536 CG LEU A 33 40.789 10.316 7.749 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.604 10.404 9.265 1.00 0.00 C ATOM 538 CD2 LEU A 33 41.650 9.118 7.345 1.00 0.00 C ATOM 0 H LEU A 33 38.756 7.185 6.651 1.00 0.00 H new ATOM 0 HA LEU A 33 38.909 8.708 8.322 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.618 10.256 5.958 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.917 11.222 7.240 1.00 0.00 H new ATOM 0 HG LEU A 33 41.322 11.214 7.437 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.580 10.423 9.750 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.058 11.314 9.513 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.042 9.537 9.614 1.00 0.00 H new ATOM 0 HD21 LEU A 33 42.605 9.163 7.869 1.00 0.00 H new ATOM 0 HD22 LEU A 33 41.135 8.194 7.609 1.00 0.00 H new ATOM 0 HD23 LEU A 33 41.825 9.142 6.269 1.00 0.00 H new ATOM 550 N ARG A 34 36.422 10.081 6.658 1.00 0.00 N ATOM 551 CA ARG A 34 35.048 10.535 6.788 1.00 0.00 C ATOM 552 C ARG A 34 34.137 9.366 7.167 1.00 0.00 C ATOM 553 O ARG A 34 33.281 9.499 8.040 1.00 0.00 O ATOM 554 CB ARG A 34 34.549 11.161 5.485 1.00 0.00 C ATOM 555 CG ARG A 34 34.000 12.568 5.727 1.00 0.00 C ATOM 556 CD ARG A 34 35.127 13.603 5.733 1.00 0.00 C ATOM 557 NE ARG A 34 34.562 14.967 5.644 1.00 0.00 N ATOM 558 CZ ARG A 34 34.223 15.573 4.486 1.00 0.00 C ATOM 559 NH1 ARG A 34 34.391 14.938 3.307 1.00 0.00 N ATOM 560 NH2 ARG A 34 33.726 16.795 4.524 1.00 0.00 N ATOM 0 H ARG A 34 36.823 10.199 5.728 1.00 0.00 H new ATOM 0 HA ARG A 34 35.021 11.290 7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.364 11.204 4.763 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.771 10.533 5.050 1.00 0.00 H new ATOM 0 HG2 ARG A 34 33.276 12.818 4.952 1.00 0.00 H new ATOM 0 HG3 ARG A 34 33.470 12.597 6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 34 35.718 13.504 6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 34 35.801 13.424 4.895 1.00 0.00 H new ATOM 0 HE ARG A 34 34.419 15.483 6.512 1.00 0.00 H new ATOM 0 HH11 ARG A 34 34.776 13.994 3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 34 34.133 15.402 2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 34 33.603 17.268 5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 34 33.465 17.267 3.658 1.00 0.00 H new ATOM 573 N GLU A 35 34.352 8.246 6.491 1.00 0.00 N ATOM 574 CA GLU A 35 33.560 7.055 6.745 1.00 0.00 C ATOM 575 C GLU A 35 32.089 7.313 6.411 1.00 0.00 C ATOM 576 O GLU A 35 31.236 7.297 7.297 1.00 0.00 O ATOM 577 CB GLU A 35 33.719 6.590 8.194 1.00 0.00 C ATOM 578 CG GLU A 35 34.939 7.242 8.848 1.00 0.00 C ATOM 579 CD GLU A 35 35.444 6.404 10.025 1.00 0.00 C ATOM 580 OE1 GLU A 35 34.994 5.264 10.212 1.00 0.00 O ATOM 581 OE2 GLU A 35 36.336 6.978 10.759 1.00 0.00 O ATOM 0 H GLU A 35 35.063 8.139 5.768 1.00 0.00 H new ATOM 0 HA GLU A 35 33.924 6.256 6.099 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.822 6.839 8.760 1.00 0.00 H new ATOM 0 HB3 GLU A 35 33.823 5.505 8.222 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.734 7.356 8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.679 8.242 9.194 1.00 0.00 H new ATOM 589 N THR A 36 31.839 7.546 5.131 1.00 0.00 N ATOM 590 CA THR A 36 30.486 7.808 4.669 1.00 0.00 C ATOM 591 C THR A 36 29.815 6.508 4.220 1.00 0.00 C ATOM 592 O THR A 36 28.589 6.413 4.197 1.00 0.00 O ATOM 593 CB THR A 36 30.559 8.866 3.567 1.00 0.00 C ATOM 594 OG1 THR A 36 31.670 8.461 2.770 1.00 0.00 O ATOM 595 CG2 THR A 36 30.965 10.241 4.101 1.00 0.00 C ATOM 0 H THR A 36 32.550 7.559 4.400 1.00 0.00 H new ATOM 0 HA THR A 36 29.862 8.198 5.473 1.00 0.00 H new ATOM 0 HB THR A 36 29.591 8.941 3.071 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.432 7.657 2.262 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.002 10.955 3.278 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.235 10.575 4.839 1.00 0.00 H new ATOM 0 HG23 THR A 36 31.948 10.174 4.568 1.00 0.00 H new ATOM 603 N TRP A 37 30.649 5.538 3.873 1.00 0.00 N ATOM 604 CA TRP A 37 30.152 4.248 3.426 1.00 0.00 C ATOM 605 C TRP A 37 30.075 3.324 4.643 1.00 0.00 C ATOM 606 O TRP A 37 29.598 2.194 4.540 1.00 0.00 O ATOM 607 CB TRP A 37 31.023 3.685 2.302 1.00 0.00 C ATOM 608 CG TRP A 37 32.004 4.698 1.707 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.298 4.868 2.008 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.713 5.680 0.690 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.861 5.884 1.262 1.00 0.00 N ATOM 612 CE2 TRP A 37 32.867 6.393 0.435 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.516 5.956 0.007 1.00 0.00 C ATOM 614 CZ2 TRP A 37 32.937 7.429 -0.504 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.602 6.994 -0.929 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.755 7.722 -1.196 1.00 0.00 C ATOM 0 H TRP A 37 31.666 5.620 3.893 1.00 0.00 H new ATOM 0 HA TRP A 37 29.154 4.346 2.999 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.584 2.832 2.684 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.377 3.311 1.508 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.833 4.284 2.742 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.829 6.203 1.309 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.602 5.411 0.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.852 7.973 -0.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.709 7.246 -1.482 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.740 8.510 -1.934 1.00 0.00 H new ATOM 627 N LEU A 38 30.551 3.837 5.768 1.00 0.00 N ATOM 628 CA LEU A 38 30.542 3.072 7.003 1.00 0.00 C ATOM 629 C LEU A 38 29.271 3.397 7.790 1.00 0.00 C ATOM 630 O LEU A 38 28.795 2.577 8.574 1.00 0.00 O ATOM 631 CB LEU A 38 31.831 3.311 7.791 1.00 0.00 C ATOM 632 CG LEU A 38 33.125 2.848 7.117 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.923 1.509 6.406 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.667 3.923 6.173 1.00 0.00 C ATOM 0 H LEU A 38 30.946 4.774 5.850 1.00 0.00 H new ATOM 0 HA LEU A 38 30.520 2.003 6.789 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.914 4.378 7.998 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.745 2.805 8.753 1.00 0.00 H new ATOM 0 HG LEU A 38 33.877 2.692 7.891 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.857 1.202 5.935 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.617 0.755 7.131 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.151 1.614 5.644 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.587 3.568 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.928 4.135 5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.873 4.832 6.737 1.00 0.00 H new ATOM 646 N ILE A 39 28.756 4.595 7.553 1.00 0.00 N ATOM 647 CA ILE A 39 27.550 5.038 8.230 1.00 0.00 C ATOM 648 C ILE A 39 26.326 4.516 7.475 1.00 0.00 C ATOM 649 O ILE A 39 25.263 4.326 8.064 1.00 0.00 O ATOM 650 CB ILE A 39 27.562 6.558 8.406 1.00 0.00 C ATOM 651 CG1 ILE A 39 27.988 7.257 7.113 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.437 6.966 9.593 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.559 8.725 7.116 1.00 0.00 C ATOM 0 H ILE A 39 29.153 5.272 6.901 1.00 0.00 H new ATOM 0 HA ILE A 39 27.504 4.624 9.237 1.00 0.00 H new ATOM 0 HB ILE A 39 26.546 6.884 8.628 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.070 7.191 6.999 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.546 6.747 6.257 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.428 8.051 9.696 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.048 6.512 10.505 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.459 6.626 9.426 1.00 0.00 H new ATOM 0 HD11 ILE A 39 27.874 9.198 6.186 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.474 8.787 7.205 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.022 9.238 7.959 1.00 0.00 H new ATOM 665 N TYR A 40 26.516 4.300 6.181 1.00 0.00 N ATOM 666 CA TYR A 40 25.440 3.804 5.340 1.00 0.00 C ATOM 667 C TYR A 40 24.158 4.610 5.557 1.00 0.00 C ATOM 668 O TYR A 40 24.164 5.614 6.268 1.00 0.00 O ATOM 669 CB TYR A 40 25.199 2.357 5.773 1.00 0.00 C ATOM 670 CG TYR A 40 25.754 1.315 4.800 1.00 0.00 C ATOM 671 CD1 TYR A 40 25.469 1.409 3.453 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.540 0.282 5.269 1.00 0.00 C ATOM 673 CE1 TYR A 40 25.992 0.428 2.537 1.00 0.00 C ATOM 674 CE2 TYR A 40 27.062 -0.699 4.353 1.00 0.00 C ATOM 675 CZ TYR A 40 26.762 -0.577 3.032 1.00 0.00 C ATOM 676 OH TYR A 40 27.256 -1.503 2.167 1.00 0.00 O ATOM 0 H TYR A 40 27.399 4.459 5.695 1.00 0.00 H new ATOM 0 HA TYR A 40 25.708 3.886 4.287 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.651 2.202 6.752 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.127 2.197 5.888 1.00 0.00 H new ATOM 0 HD1 TYR A 40 24.854 2.218 3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.764 0.209 6.323 1.00 0.00 H new ATOM 0 HE1 TYR A 40 25.777 0.490 1.480 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.678 -1.513 4.707 1.00 0.00 H new ATOM 0 HH TYR A 40 27.789 -2.161 2.661 1.00 0.00 H new