USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= 1.22 (180deg=0.83) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 7.437 13.039 11.255 1.00 44.40 N ATOM 491 CA GLY A 35 7.545 11.595 11.374 1.00 20.04 C ATOM 492 C GLY A 35 6.907 11.023 12.624 1.00 53.33 C ATOM 493 O GLY A 35 6.500 9.857 12.623 1.00 34.12 O ATOM 0 HA2 GLY A 35 7.083 11.135 10.501 1.00 20.04 H new ATOM 0 HA3 GLY A 35 8.599 11.319 11.359 1.00 20.04 H new ATOM 497 N ALA A 36 6.813 11.830 13.678 1.00 34.22 N ATOM 498 CA ALA A 36 6.294 11.371 14.970 1.00 44.24 C ATOM 499 C ALA A 36 4.972 10.625 14.818 1.00 52.21 C ATOM 500 O ALA A 36 4.873 9.440 15.143 1.00 23.42 O ATOM 501 CB ALA A 36 6.132 12.548 15.921 1.00 44.55 C ATOM 0 H ALA A 36 7.091 12.811 13.665 1.00 34.22 H new ATOM 0 HA ALA A 36 7.019 10.672 15.387 1.00 44.24 H new ATOM 0 HB1 ALA A 36 5.746 12.193 16.877 1.00 44.55 H new ATOM 0 HB2 ALA A 36 7.099 13.027 16.076 1.00 44.55 H new ATOM 0 HB3 ALA A 36 5.435 13.268 15.493 1.00 44.55 H new ATOM 507 N VAL A 37 3.964 11.304 14.296 1.00 22.42 N ATOM 508 CA VAL A 37 2.657 10.693 14.132 1.00 44.43 C ATOM 509 C VAL A 37 2.515 10.124 12.721 1.00 42.14 C ATOM 510 O VAL A 37 1.669 10.558 11.938 1.00 30.24 O ATOM 511 CB VAL A 37 1.513 11.695 14.418 1.00 64.43 C ATOM 512 CG1 VAL A 37 0.170 10.980 14.497 1.00 34.33 C ATOM 513 CG2 VAL A 37 1.784 12.461 15.703 1.00 40.23 C ATOM 0 H VAL A 37 4.025 12.272 13.981 1.00 22.42 H new ATOM 0 HA VAL A 37 2.578 9.885 14.859 1.00 44.43 H new ATOM 0 HB VAL A 37 1.471 12.406 13.592 1.00 64.43 H new ATOM 0 HG11 VAL A 37 -0.617 11.706 14.699 1.00 34.33 H new ATOM 0 HG12 VAL A 37 -0.032 10.479 13.550 1.00 34.33 H new ATOM 0 HG13 VAL A 37 0.197 10.242 15.299 1.00 34.33 H new ATOM 0 HG21 VAL A 37 0.969 13.161 15.888 1.00 40.23 H new ATOM 0 HG22 VAL A 37 1.857 11.761 16.535 1.00 40.23 H new ATOM 0 HG23 VAL A 37 2.720 13.011 15.608 1.00 40.23 H new ATOM 523 N HIS A 38 3.393 9.185 12.388 1.00 74.50 N ATOM 524 CA HIS A 38 3.309 8.467 11.119 1.00 63.03 C ATOM 525 C HIS A 38 4.261 7.277 11.121 1.00 14.34 C ATOM 526 O HIS A 38 3.854 6.143 10.861 1.00 42.33 O ATOM 527 CB HIS A 38 3.632 9.382 9.933 1.00 43.55 C ATOM 528 CG HIS A 38 3.160 8.837 8.616 1.00 11.32 C ATOM 529 ND1 HIS A 38 3.941 8.055 7.790 1.00 51.32 N ATOM 530 CD2 HIS A 38 1.965 8.954 7.991 1.00 31.13 C ATOM 531 CE1 HIS A 38 3.248 7.721 6.717 1.00 53.15 C ATOM 532 NE2 HIS A 38 2.047 8.253 6.814 1.00 21.45 N ATOM 0 H HIS A 38 4.174 8.902 12.980 1.00 74.50 H new ATOM 0 HA HIS A 38 2.284 8.114 11.009 1.00 63.03 H new ATOM 0 HB2 HIS A 38 3.174 10.357 10.100 1.00 43.55 H new ATOM 0 HB3 HIS A 38 4.710 9.540 9.888 1.00 43.55 H new ATOM 0 HD2 HIS A 38 1.105 9.499 8.352 1.00 31.13 H new ATOM 0 HE1 HIS A 38 3.605 7.114 5.898 1.00 53.15 H new ATOM 0 HE2 HIS A 38 1.300 8.159 6.126 1.00 21.45 H new ATOM 541 N ASP A 39 5.528 7.533 11.425 1.00 32.52 N ATOM 542 CA ASP A 39 6.532 6.472 11.450 1.00 65.03 C ATOM 543 C ASP A 39 6.353 5.609 12.687 1.00 40.43 C ATOM 544 O ASP A 39 6.167 4.397 12.582 1.00 74.25 O ATOM 545 CB ASP A 39 7.949 7.050 11.415 1.00 50.34 C ATOM 546 CG ASP A 39 9.012 5.968 11.451 1.00 45.35 C ATOM 547 OD1 ASP A 39 9.277 5.353 10.396 1.00 0.21 O ATOM 548 OD2 ASP A 39 9.595 5.736 12.530 1.00 73.44 O ATOM 0 H ASP A 39 5.885 8.460 11.657 1.00 32.52 H new ATOM 0 HA ASP A 39 6.394 5.857 10.561 1.00 65.03 H new ATOM 0 HB2 ASP A 39 8.073 7.648 10.512 1.00 50.34 H new ATOM 0 HB3 ASP A 39 8.087 7.720 12.263 1.00 50.34 H new ATOM 553 N VAL A 40 6.373 6.250 13.854 1.00 70.14 N ATOM 554 CA VAL A 40 6.163 5.561 15.125 1.00 40.12 C ATOM 555 C VAL A 40 4.826 4.824 15.115 1.00 20.41 C ATOM 556 O VAL A 40 4.666 3.784 15.754 1.00 11.41 O ATOM 557 CB VAL A 40 6.192 6.551 16.314 1.00 22.22 C ATOM 558 CG1 VAL A 40 6.115 5.813 17.642 1.00 60.41 C ATOM 559 CG2 VAL A 40 7.439 7.421 16.257 1.00 52.22 C ATOM 0 H VAL A 40 6.534 7.253 13.945 1.00 70.14 H new ATOM 0 HA VAL A 40 6.975 4.845 15.248 1.00 40.12 H new ATOM 0 HB VAL A 40 5.317 7.196 16.236 1.00 22.22 H new ATOM 0 HG11 VAL A 40 6.137 6.533 18.460 1.00 60.41 H new ATOM 0 HG12 VAL A 40 5.188 5.241 17.687 1.00 60.41 H new ATOM 0 HG13 VAL A 40 6.964 5.136 17.732 1.00 60.41 H new ATOM 0 HG21 VAL A 40 7.441 8.110 17.101 1.00 52.22 H new ATOM 0 HG22 VAL A 40 8.326 6.789 16.303 1.00 52.22 H new ATOM 0 HG23 VAL A 40 7.445 7.988 15.326 1.00 52.22 H new ATOM 569 N LYS A 41 3.877 5.369 14.360 1.00 74.13 N ATOM 570 CA LYS A 41 2.567 4.755 14.185 1.00 52.53 C ATOM 571 C LYS A 41 2.707 3.312 13.697 1.00 70.50 C ATOM 572 O LYS A 41 2.105 2.397 14.260 1.00 65.03 O ATOM 573 CB LYS A 41 1.741 5.594 13.198 1.00 31.33 C ATOM 574 CG LYS A 41 0.371 5.025 12.854 1.00 14.51 C ATOM 575 CD LYS A 41 0.420 4.109 11.639 1.00 54.12 C ATOM 576 CE LYS A 41 -0.950 3.539 11.318 1.00 5.43 C ATOM 577 NZ LYS A 41 -1.489 2.727 12.441 1.00 54.25 N ATOM 0 H LYS A 41 3.995 6.247 13.854 1.00 74.13 H new ATOM 0 HA LYS A 41 2.051 4.728 15.145 1.00 52.53 H new ATOM 0 HB2 LYS A 41 1.608 6.592 13.616 1.00 31.33 H new ATOM 0 HB3 LYS A 41 2.312 5.708 12.276 1.00 31.33 H new ATOM 0 HG2 LYS A 41 -0.016 4.471 13.709 1.00 14.51 H new ATOM 0 HG3 LYS A 41 -0.323 5.843 12.663 1.00 14.51 H new ATOM 0 HD2 LYS A 41 0.796 4.663 10.779 1.00 54.12 H new ATOM 0 HD3 LYS A 41 1.120 3.294 11.824 1.00 54.12 H new ATOM 0 HE2 LYS A 41 -1.639 4.354 11.095 1.00 5.43 H new ATOM 0 HE3 LYS A 41 -0.886 2.922 10.422 1.00 5.43 H new ATOM 0 HZ1 LYS A 41 -2.320 2.193 12.116 1.00 54.25 H new ATOM 0 HZ2 LYS A 41 -0.759 2.064 12.772 1.00 54.25 H new ATOM 0 HZ3 LYS A 41 -1.765 3.355 13.222 1.00 54.25 H new ATOM 591 N ASP A 42 3.527 3.112 12.673 1.00 34.12 N ATOM 592 CA ASP A 42 3.709 1.788 12.087 1.00 61.23 C ATOM 593 C ASP A 42 4.634 0.938 12.954 1.00 23.42 C ATOM 594 O ASP A 42 4.486 -0.282 13.025 1.00 21.32 O ATOM 595 CB ASP A 42 4.271 1.897 10.670 1.00 12.11 C ATOM 596 CG ASP A 42 4.331 0.555 9.965 1.00 51.25 C ATOM 597 OD1 ASP A 42 3.279 0.088 9.481 1.00 22.35 O ATOM 598 OD2 ASP A 42 5.431 -0.025 9.869 1.00 42.10 O ATOM 0 H ASP A 42 4.077 3.849 12.231 1.00 34.12 H new ATOM 0 HA ASP A 42 2.734 1.304 12.038 1.00 61.23 H new ATOM 0 HB2 ASP A 42 3.653 2.582 10.089 1.00 12.11 H new ATOM 0 HB3 ASP A 42 5.272 2.327 10.711 1.00 12.11 H new ATOM 603 N VAL A 43 5.576 1.595 13.623 1.00 23.34 N ATOM 604 CA VAL A 43 6.488 0.912 14.536 1.00 54.31 C ATOM 605 C VAL A 43 5.713 0.297 15.700 1.00 61.52 C ATOM 606 O VAL A 43 6.012 -0.815 16.147 1.00 43.13 O ATOM 607 CB VAL A 43 7.562 1.875 15.090 1.00 50.51 C ATOM 608 CG1 VAL A 43 8.523 1.145 16.017 1.00 3.13 C ATOM 609 CG2 VAL A 43 8.322 2.539 13.953 1.00 60.12 C ATOM 0 H VAL A 43 5.729 2.601 13.550 1.00 23.34 H new ATOM 0 HA VAL A 43 6.987 0.125 13.970 1.00 54.31 H new ATOM 0 HB VAL A 43 7.055 2.648 15.667 1.00 50.51 H new ATOM 0 HG11 VAL A 43 9.269 1.846 16.393 1.00 3.13 H new ATOM 0 HG12 VAL A 43 7.969 0.721 16.854 1.00 3.13 H new ATOM 0 HG13 VAL A 43 9.021 0.345 15.469 1.00 3.13 H new ATOM 0 HG21 VAL A 43 9.074 3.213 14.363 1.00 60.12 H new ATOM 0 HG22 VAL A 43 8.811 1.776 13.347 1.00 60.12 H new ATOM 0 HG23 VAL A 43 7.627 3.105 13.332 1.00 60.12 H new ATOM 619 N LEU A 44 4.712 1.027 16.176 1.00 51.21 N ATOM 620 CA LEU A 44 3.854 0.550 17.250 1.00 32.21 C ATOM 621 C LEU A 44 2.994 -0.615 16.773 1.00 45.14 C ATOM 622 O LEU A 44 2.742 -1.556 17.527 1.00 3.21 O ATOM 623 CB LEU A 44 2.967 1.684 17.763 1.00 34.04 C ATOM 624 CG LEU A 44 2.057 1.322 18.939 1.00 55.22 C ATOM 625 CD1 LEU A 44 2.886 0.925 20.150 1.00 21.12 C ATOM 626 CD2 LEU A 44 1.135 2.487 19.275 1.00 61.45 C ATOM 0 H LEU A 44 4.475 1.957 15.832 1.00 51.21 H new ATOM 0 HA LEU A 44 4.487 0.201 18.066 1.00 32.21 H new ATOM 0 HB2 LEU A 44 3.605 2.516 18.061 1.00 34.04 H new ATOM 0 HB3 LEU A 44 2.346 2.038 16.940 1.00 34.04 H new ATOM 0 HG LEU A 44 1.441 0.469 18.653 1.00 55.22 H new ATOM 0 HD11 LEU A 44 2.223 0.671 20.977 1.00 21.12 H new ATOM 0 HD12 LEU A 44 3.503 0.062 19.901 1.00 21.12 H new ATOM 0 HD13 LEU A 44 3.527 1.757 20.441 1.00 21.12 H new ATOM 0 HD21 LEU A 44 0.494 2.214 20.113 1.00 61.45 H new ATOM 0 HD22 LEU A 44 1.733 3.358 19.544 1.00 61.45 H new ATOM 0 HD23 LEU A 44 0.518 2.724 18.409 1.00 61.45 H new ATOM 638 N ASP A 45 2.543 -0.546 15.522 1.00 2.14 N ATOM 639 CA ASP A 45 1.765 -1.633 14.932 1.00 54.42 C ATOM 640 C ASP A 45 2.626 -2.879 14.809 1.00 22.33 C ATOM 641 O ASP A 45 2.295 -3.934 15.350 1.00 5.31 O ATOM 642 CB ASP A 45 1.232 -1.250 13.544 1.00 73.45 C ATOM 643 CG ASP A 45 0.161 -0.179 13.577 1.00 64.15 C ATOM 644 OD1 ASP A 45 -0.575 -0.086 14.581 1.00 35.23 O ATOM 645 OD2 ASP A 45 0.043 0.576 12.590 1.00 43.04 O ATOM 0 H ASP A 45 2.702 0.247 14.900 1.00 2.14 H new ATOM 0 HA ASP A 45 0.917 -1.829 15.588 1.00 54.42 H new ATOM 0 HB2 ASP A 45 2.062 -0.902 12.929 1.00 73.45 H new ATOM 0 HB3 ASP A 45 0.829 -2.140 13.061 1.00 73.45 H new ATOM 650 N SER A 46 3.742 -2.724 14.104 1.00 32.31 N ATOM 651 CA SER A 46 4.691 -3.800 13.871 1.00 24.35 C ATOM 652 C SER A 46 4.035 -4.962 13.131 1.00 24.55 C ATOM 653 O SER A 46 3.597 -5.942 13.735 1.00 71.04 O ATOM 654 CB SER A 46 5.322 -4.282 15.185 1.00 42.42 C ATOM 655 OG SER A 46 6.407 -5.162 14.939 1.00 2.33 O ATOM 0 H SER A 46 4.013 -1.839 13.676 1.00 32.31 H new ATOM 0 HA SER A 46 5.487 -3.403 13.241 1.00 24.35 H new ATOM 0 HB2 SER A 46 5.669 -3.424 15.761 1.00 42.42 H new ATOM 0 HB3 SER A 46 4.569 -4.788 15.789 1.00 42.42 H new ATOM 0 HG SER A 46 6.792 -5.453 15.792 1.00 2.33 H new