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= -1.2 K(o=-1.2,f=-3!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 44.990 5.368 1.423 1.00 0.00 N ATOM 472 CA ALA A 28 44.257 4.237 0.882 1.00 0.00 C ATOM 473 C ALA A 28 42.761 4.435 1.138 1.00 0.00 C ATOM 474 O ALA A 28 41.942 3.621 0.715 1.00 0.00 O ATOM 475 CB ALA A 28 44.787 2.942 1.500 1.00 0.00 C ATOM 0 HA ALA A 28 44.401 4.167 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.237 2.093 1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.846 2.834 1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.656 2.975 2.582 1.00 0.00 H new ATOM 481 N ALA A 29 42.451 5.521 1.830 1.00 0.00 N ATOM 482 CA ALA A 29 41.068 5.837 2.147 1.00 0.00 C ATOM 483 C ALA A 29 40.655 5.082 3.413 1.00 0.00 C ATOM 484 O ALA A 29 39.538 4.576 3.501 1.00 0.00 O ATOM 485 CB ALA A 29 40.179 5.497 0.950 1.00 0.00 C ATOM 0 H ALA A 29 43.133 6.193 2.180 1.00 0.00 H new ATOM 0 HA ALA A 29 40.953 6.903 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.142 5.734 1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.495 6.080 0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.265 4.434 0.723 1.00 0.00 H new ATOM 491 N ALA A 30 41.579 5.031 4.361 1.00 0.00 N ATOM 492 CA ALA A 30 41.325 4.347 5.618 1.00 0.00 C ATOM 493 C ALA A 30 40.032 4.884 6.233 1.00 0.00 C ATOM 494 O ALA A 30 40.023 5.960 6.829 1.00 0.00 O ATOM 495 CB ALA A 30 42.529 4.521 6.546 1.00 0.00 C ATOM 0 H ALA A 30 42.505 5.452 4.284 1.00 0.00 H new ATOM 0 HA ALA A 30 41.192 3.278 5.454 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.339 4.008 7.489 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.416 4.097 6.075 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.691 5.582 6.736 1.00 0.00 H new ATOM 501 N ASN A 31 38.969 4.110 6.068 1.00 0.00 N ATOM 502 CA ASN A 31 37.673 4.494 6.600 1.00 0.00 C ATOM 503 C ASN A 31 37.222 5.799 5.939 1.00 0.00 C ATOM 504 O ASN A 31 36.281 6.441 6.404 1.00 0.00 O ATOM 505 CB ASN A 31 37.745 4.729 8.110 1.00 0.00 C ATOM 506 CG ASN A 31 37.264 3.498 8.880 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.091 3.161 8.892 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.231 2.848 9.520 1.00 0.00 N ATOM 0 H ASN A 31 38.979 3.218 5.573 1.00 0.00 H new ATOM 0 HA ASN A 31 36.971 3.686 6.394 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.770 4.964 8.397 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.134 5.591 8.377 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.011 2.013 10.063 1.00 0.00 H new ATOM 0 HD22 ASN A 31 39.193 3.184 9.468 1.00 0.00 H new ATOM 515 N VAL A 32 37.914 6.151 4.866 1.00 0.00 N ATOM 516 CA VAL A 32 37.597 7.367 4.137 1.00 0.00 C ATOM 517 C VAL A 32 37.871 8.579 5.030 1.00 0.00 C ATOM 518 O VAL A 32 37.521 9.705 4.680 1.00 0.00 O ATOM 519 CB VAL A 32 36.154 7.312 3.631 1.00 0.00 C ATOM 520 CG1 VAL A 32 35.483 8.683 3.736 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.096 6.783 2.196 1.00 0.00 C ATOM 0 H VAL A 32 38.693 5.615 4.484 1.00 0.00 H new ATOM 0 HA VAL A 32 38.233 7.461 3.257 1.00 0.00 H new ATOM 0 HB VAL A 32 35.603 6.619 4.267 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.459 8.616 3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.476 9.006 4.777 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.036 9.406 3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.059 6.754 1.861 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.671 7.440 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.517 5.778 2.161 1.00 0.00 H new ATOM 531 N LEU A 33 38.495 8.306 6.167 1.00 0.00 N ATOM 532 CA LEU A 33 38.820 9.360 7.113 1.00 0.00 C ATOM 533 C LEU A 33 37.526 9.975 7.650 1.00 0.00 C ATOM 534 O LEU A 33 37.552 11.024 8.293 1.00 0.00 O ATOM 535 CB LEU A 33 39.767 10.379 6.476 1.00 0.00 C ATOM 536 CG LEU A 33 41.145 10.513 7.128 1.00 0.00 C ATOM 537 CD1 LEU A 33 42.166 9.602 6.444 1.00 0.00 C ATOM 538 CD2 LEU A 33 41.602 11.973 7.149 1.00 0.00 C ATOM 0 H LEU A 33 38.784 7.371 6.454 1.00 0.00 H new ATOM 0 HA LEU A 33 39.358 8.951 7.968 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.907 10.110 5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 33 39.283 11.355 6.492 1.00 0.00 H new ATOM 0 HG LEU A 33 41.066 10.186 8.165 1.00 0.00 H new ATOM 0 HD11 LEU A 33 43.137 9.717 6.927 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.840 8.565 6.525 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.249 9.874 5.392 1.00 0.00 H new ATOM 0 HD21 LEU A 33 42.584 12.040 7.618 1.00 0.00 H new ATOM 0 HD22 LEU A 33 41.660 12.351 6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 33 40.888 12.570 7.716 1.00 0.00 H new ATOM 550 N ARG A 34 36.424 9.297 7.365 1.00 0.00 N ATOM 551 CA ARG A 34 35.122 9.764 7.811 1.00 0.00 C ATOM 552 C ARG A 34 34.151 8.588 7.938 1.00 0.00 C ATOM 553 O ARG A 34 33.366 8.526 8.883 1.00 0.00 O ATOM 554 CB ARG A 34 34.542 10.792 6.838 1.00 0.00 C ATOM 555 CG ARG A 34 33.168 11.276 7.305 1.00 0.00 C ATOM 556 CD ARG A 34 33.067 12.800 7.224 1.00 0.00 C ATOM 557 NE ARG A 34 32.174 13.305 8.290 1.00 0.00 N ATOM 558 CZ ARG A 34 32.197 14.570 8.762 1.00 0.00 C ATOM 559 NH1 ARG A 34 33.071 15.470 8.264 1.00 0.00 N ATOM 560 NH2 ARG A 34 31.353 14.913 9.717 1.00 0.00 N ATOM 0 H ARG A 34 36.406 8.428 6.831 1.00 0.00 H new ATOM 0 HA ARG A 34 35.255 10.237 8.784 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.221 11.641 6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 34 34.458 10.351 5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.391 10.823 6.690 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.993 10.950 8.330 1.00 0.00 H new ATOM 0 HD2 ARG A 34 34.057 13.244 7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 34 32.685 13.096 6.247 1.00 0.00 H new ATOM 0 HE ARG A 34 31.498 12.657 8.694 1.00 0.00 H new ATOM 0 HH11 ARG A 34 33.720 15.196 7.526 1.00 0.00 H new ATOM 0 HH12 ARG A 34 33.082 16.424 8.626 1.00 0.00 H new ATOM 0 HH21 ARG A 34 30.696 14.226 10.088 1.00 0.00 H new ATOM 0 HH22 ARG A 34 31.358 15.865 10.084 1.00 0.00 H new ATOM 573 N GLU A 35 34.238 7.684 6.973 1.00 0.00 N ATOM 574 CA GLU A 35 33.377 6.513 6.965 1.00 0.00 C ATOM 575 C GLU A 35 32.014 6.861 6.363 1.00 0.00 C ATOM 576 O GLU A 35 31.054 7.108 7.092 1.00 0.00 O ATOM 577 CB GLU A 35 33.223 5.936 8.374 1.00 0.00 C ATOM 578 CG GLU A 35 34.557 5.955 9.123 1.00 0.00 C ATOM 579 CD GLU A 35 34.441 6.743 10.430 1.00 0.00 C ATOM 580 OE1 GLU A 35 33.694 6.338 11.333 1.00 0.00 O ATOM 581 OE2 GLU A 35 35.162 7.810 10.489 1.00 0.00 O ATOM 0 H GLU A 35 34.891 7.739 6.191 1.00 0.00 H new ATOM 0 HA GLU A 35 33.842 5.748 6.344 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.482 6.513 8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 35 32.850 4.913 8.313 1.00 0.00 H new ATOM 0 HG2 GLU A 35 34.873 4.934 9.337 1.00 0.00 H new ATOM 0 HG3 GLU A 35 35.326 6.401 8.492 1.00 0.00 H new ATOM 589 N THR A 36 31.972 6.869 5.039 1.00 0.00 N ATOM 590 CA THR A 36 30.743 7.182 4.331 1.00 0.00 C ATOM 591 C THR A 36 30.009 5.897 3.943 1.00 0.00 C ATOM 592 O THR A 36 28.829 5.932 3.596 1.00 0.00 O ATOM 593 CB THR A 36 31.099 8.063 3.132 1.00 0.00 C ATOM 594 OG1 THR A 36 29.871 8.701 2.793 1.00 0.00 O ATOM 595 CG2 THR A 36 31.450 7.246 1.887 1.00 0.00 C ATOM 0 H THR A 36 32.770 6.664 4.438 1.00 0.00 H new ATOM 0 HA THR A 36 30.051 7.736 4.966 1.00 0.00 H new ATOM 0 HB THR A 36 31.940 8.706 3.392 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.011 9.293 2.025 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.694 7.920 1.066 1.00 0.00 H new ATOM 0 HG22 THR A 36 32.308 6.608 2.100 1.00 0.00 H new ATOM 0 HG23 THR A 36 30.598 6.627 1.606 1.00 0.00 H new ATOM 603 N TRP A 37 30.737 4.793 4.014 1.00 0.00 N ATOM 604 CA TRP A 37 30.170 3.499 3.674 1.00 0.00 C ATOM 605 C TRP A 37 29.639 2.863 4.960 1.00 0.00 C ATOM 606 O TRP A 37 28.880 1.897 4.912 1.00 0.00 O ATOM 607 CB TRP A 37 31.197 2.622 2.954 1.00 0.00 C ATOM 608 CG TRP A 37 32.415 3.388 2.436 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.627 3.490 2.999 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.491 4.160 1.218 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.474 4.269 2.237 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.762 4.689 1.120 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.518 4.403 0.233 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.177 5.494 0.053 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.948 5.210 -0.827 1.00 0.00 C ATOM 616 CH2 TRP A 37 33.224 5.750 -0.941 1.00 0.00 C ATOM 0 H TRP A 37 31.715 4.768 4.302 1.00 0.00 H new ATOM 0 HA TRP A 37 29.342 3.613 2.974 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.535 1.841 3.636 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.710 2.124 2.115 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.906 3.022 3.931 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.445 4.495 2.454 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.518 3.999 0.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.178 5.896 -0.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 31.239 5.428 -1.611 1.00 0.00 H new ATOM 0 HH2 TRP A 37 33.479 6.364 -1.792 1.00 0.00 H new ATOM 627 N LEU A 38 30.058 3.432 6.081 1.00 0.00 N ATOM 628 CA LEU A 38 29.634 2.933 7.378 1.00 0.00 C ATOM 629 C LEU A 38 28.411 3.723 7.848 1.00 0.00 C ATOM 630 O LEU A 38 27.464 3.148 8.382 1.00 0.00 O ATOM 631 CB LEU A 38 30.800 2.957 8.369 1.00 0.00 C ATOM 632 CG LEU A 38 32.020 2.116 7.989 1.00 0.00 C ATOM 633 CD1 LEU A 38 31.597 0.788 7.361 1.00 0.00 C ATOM 634 CD2 LEU A 38 32.968 2.904 7.081 1.00 0.00 C ATOM 0 H LEU A 38 30.687 4.234 6.118 1.00 0.00 H new ATOM 0 HA LEU A 38 29.331 1.889 7.304 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.121 3.991 8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 38 30.435 2.615 9.337 1.00 0.00 H new ATOM 0 HG LEU A 38 32.569 1.880 8.901 1.00 0.00 H new ATOM 0 HD11 LEU A 38 32.484 0.210 7.100 1.00 0.00 H new ATOM 0 HD12 LEU A 38 30.993 0.225 8.073 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.012 0.981 6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.827 2.283 6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.444 3.191 6.169 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.309 3.799 7.601 1.00 0.00 H new ATOM 646 N ILE A 39 28.471 5.029 7.633 1.00 0.00 N ATOM 647 CA ILE A 39 27.380 5.904 8.027 1.00 0.00 C ATOM 648 C ILE A 39 26.157 5.612 7.156 1.00 0.00 C ATOM 649 O ILE A 39 25.058 5.411 7.670 1.00 0.00 O ATOM 650 CB ILE A 39 27.827 7.367 7.991 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.385 7.736 6.615 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.824 7.664 9.113 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.358 8.526 5.801 1.00 0.00 C ATOM 0 H ILE A 39 29.259 5.503 7.191 1.00 0.00 H new ATOM 0 HA ILE A 39 27.089 5.709 9.059 1.00 0.00 H new ATOM 0 HB ILE A 39 26.953 7.995 8.163 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.293 8.327 6.733 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.662 6.830 6.076 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.125 8.710 9.064 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.356 7.466 10.077 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.702 7.028 8.998 1.00 0.00 H new ATOM 0 HD11 ILE A 39 27.780 8.776 4.827 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.461 7.923 5.664 1.00 0.00 H new ATOM 0 HD13 ILE A 39 27.101 9.443 6.331 1.00 0.00 H new ATOM 665 N TYR A 40 26.390 5.599 5.851 1.00 0.00 N ATOM 666 CA TYR A 40 25.321 5.335 4.903 1.00 0.00 C ATOM 667 C TYR A 40 24.940 3.853 4.904 1.00 0.00 C ATOM 668 O TYR A 40 25.433 3.083 5.726 1.00 0.00 O ATOM 669 CB TYR A 40 25.877 5.706 3.527 1.00 0.00 C ATOM 670 CG TYR A 40 26.314 4.503 2.688 1.00 0.00 C ATOM 671 CD1 TYR A 40 27.057 3.493 3.265 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.965 4.429 1.355 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.468 2.362 2.475 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.377 3.297 0.565 1.00 0.00 C ATOM 675 CZ TYR A 40 27.108 2.319 1.165 1.00 0.00 C ATOM 676 OH TYR A 40 27.497 1.250 0.419 1.00 0.00 O ATOM 0 H TYR A 40 27.303 5.767 5.429 1.00 0.00 H new ATOM 0 HA TYR A 40 24.429 5.906 5.161 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.118 6.263 2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 40 26.729 6.373 3.658 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.330 3.551 4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 40 25.383 5.219 0.904 1.00 0.00 H new ATOM 0 HE1 TYR A 40 28.050 1.565 2.914 1.00 0.00 H new ATOM 0 HE2 TYR A 40 26.112 3.226 -0.480 1.00 0.00 H new ATOM 0 HH TYR A 40 27.168 1.354 -0.498 1.00 0.00 H new