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+ -169:sc= 1.17 (180deg=0.844) USER MOD Single : A 46 SER OG : rot 75:sc= 0.076 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 5.779 12.734 9.541 1.00 53.22 N ATOM 491 CA GLY A 35 6.408 11.428 9.551 1.00 40.24 C ATOM 492 C GLY A 35 6.639 10.906 10.953 1.00 43.01 C ATOM 493 O GLY A 35 6.689 9.697 11.165 1.00 71.22 O ATOM 0 HA2 GLY A 35 5.783 10.723 9.003 1.00 40.24 H new ATOM 0 HA3 GLY A 35 7.362 11.484 9.026 1.00 40.24 H new ATOM 497 N ALA A 36 6.766 11.820 11.911 1.00 23.15 N ATOM 498 CA ALA A 36 6.971 11.453 13.308 1.00 44.42 C ATOM 499 C ALA A 36 5.740 10.747 13.863 1.00 20.12 C ATOM 500 O ALA A 36 5.827 9.617 14.344 1.00 42.23 O ATOM 501 CB ALA A 36 7.295 12.686 14.142 1.00 10.33 C ATOM 0 H ALA A 36 6.730 12.825 11.743 1.00 23.15 H new ATOM 0 HA ALA A 36 7.816 10.767 13.361 1.00 44.42 H new ATOM 0 HB1 ALA A 36 7.445 12.393 15.181 1.00 10.33 H new ATOM 0 HB2 ALA A 36 8.203 13.154 13.762 1.00 10.33 H new ATOM 0 HB3 ALA A 36 6.469 13.394 14.080 1.00 10.33 H new ATOM 507 N VAL A 37 4.589 11.409 13.767 1.00 60.41 N ATOM 508 CA VAL A 37 3.327 10.842 14.232 1.00 11.40 C ATOM 509 C VAL A 37 3.031 9.540 13.489 1.00 61.32 C ATOM 510 O VAL A 37 2.489 8.586 14.056 1.00 71.32 O ATOM 511 CB VAL A 37 2.156 11.833 14.033 1.00 11.45 C ATOM 512 CG1 VAL A 37 0.855 11.249 14.564 1.00 53.43 C ATOM 513 CG2 VAL A 37 2.461 13.166 14.707 1.00 45.50 C ATOM 0 H VAL A 37 4.505 12.344 13.369 1.00 60.41 H new ATOM 0 HA VAL A 37 3.425 10.640 15.299 1.00 11.40 H new ATOM 0 HB VAL A 37 2.037 12.007 12.964 1.00 11.45 H new ATOM 0 HG11 VAL A 37 0.047 11.964 14.413 1.00 53.43 H new ATOM 0 HG12 VAL A 37 0.627 10.326 14.032 1.00 53.43 H new ATOM 0 HG13 VAL A 37 0.958 11.038 15.628 1.00 53.43 H new ATOM 0 HG21 VAL A 37 1.626 13.850 14.556 1.00 45.50 H new ATOM 0 HG22 VAL A 37 2.612 13.008 15.775 1.00 45.50 H new ATOM 0 HG23 VAL A 37 3.364 13.595 14.273 1.00 45.50 H new ATOM 523 N HIS A 38 3.416 9.508 12.219 1.00 35.01 N ATOM 524 CA HIS A 38 3.265 8.316 11.394 1.00 34.45 C ATOM 525 C HIS A 38 4.159 7.185 11.912 1.00 34.10 C ATOM 526 O HIS A 38 3.717 6.045 12.041 1.00 53.02 O ATOM 527 CB HIS A 38 3.613 8.651 9.937 1.00 3.12 C ATOM 528 CG HIS A 38 3.469 7.506 8.978 1.00 71.12 C ATOM 529 ND1 HIS A 38 4.540 6.761 8.534 1.00 30.10 N ATOM 530 CD2 HIS A 38 2.378 6.995 8.360 1.00 62.32 C ATOM 531 CE1 HIS A 38 4.115 5.843 7.688 1.00 72.55 C ATOM 532 NE2 HIS A 38 2.810 5.966 7.561 1.00 11.10 N ATOM 0 H HIS A 38 3.838 10.301 11.735 1.00 35.01 H new ATOM 0 HA HIS A 38 2.230 7.979 11.445 1.00 34.45 H new ATOM 0 HB2 HIS A 38 2.974 9.469 9.604 1.00 3.12 H new ATOM 0 HB3 HIS A 38 4.640 9.013 9.897 1.00 3.12 H new ATOM 0 HD2 HIS A 38 1.359 7.334 8.474 1.00 62.32 H new ATOM 0 HE1 HIS A 38 4.733 5.114 7.185 1.00 72.55 H new ATOM 0 HE2 HIS A 38 2.216 5.390 6.965 1.00 11.10 H new ATOM 541 N ASP A 39 5.406 7.518 12.228 1.00 2.32 N ATOM 542 CA ASP A 39 6.397 6.535 12.672 1.00 4.05 C ATOM 543 C ASP A 39 5.993 5.892 13.994 1.00 53.44 C ATOM 544 O ASP A 39 6.147 4.684 14.175 1.00 74.23 O ATOM 545 CB ASP A 39 7.770 7.195 12.815 1.00 61.22 C ATOM 546 CG ASP A 39 8.839 6.230 13.272 1.00 70.10 C ATOM 547 OD1 ASP A 39 9.313 5.424 12.442 1.00 0.23 O ATOM 548 OD2 ASP A 39 9.222 6.277 14.459 1.00 34.51 O ATOM 0 H ASP A 39 5.761 8.473 12.185 1.00 2.32 H new ATOM 0 HA ASP A 39 6.448 5.752 11.916 1.00 4.05 H new ATOM 0 HB2 ASP A 39 8.062 7.627 11.858 1.00 61.22 H new ATOM 0 HB3 ASP A 39 7.700 8.017 13.527 1.00 61.22 H new ATOM 553 N VAL A 40 5.441 6.699 14.897 1.00 55.34 N ATOM 554 CA VAL A 40 5.022 6.221 16.216 1.00 44.13 C ATOM 555 C VAL A 40 3.707 5.426 16.112 1.00 0.22 C ATOM 556 O VAL A 40 2.920 5.348 17.052 1.00 20.15 O ATOM 557 CB VAL A 40 4.875 7.405 17.209 1.00 63.44 C ATOM 558 CG1 VAL A 40 4.700 6.920 18.641 1.00 53.03 C ATOM 559 CG2 VAL A 40 6.085 8.318 17.129 1.00 12.04 C ATOM 0 H VAL A 40 5.272 7.693 14.740 1.00 55.34 H new ATOM 0 HA VAL A 40 5.794 5.553 16.599 1.00 44.13 H new ATOM 0 HB VAL A 40 3.980 7.958 16.923 1.00 63.44 H new ATOM 0 HG11 VAL A 40 4.600 7.778 19.306 1.00 53.03 H new ATOM 0 HG12 VAL A 40 3.805 6.302 18.709 1.00 53.03 H new ATOM 0 HG13 VAL A 40 5.570 6.332 18.935 1.00 53.03 H new ATOM 0 HG21 VAL A 40 5.966 9.143 17.832 1.00 12.04 H new ATOM 0 HG22 VAL A 40 6.983 7.754 17.380 1.00 12.04 H new ATOM 0 HG23 VAL A 40 6.176 8.713 16.117 1.00 12.04 H new ATOM 569 N LYS A 41 3.477 4.838 14.948 1.00 13.31 N ATOM 570 CA LYS A 41 2.370 3.924 14.747 1.00 4.21 C ATOM 571 C LYS A 41 2.760 2.907 13.682 1.00 73.42 C ATOM 572 O LYS A 41 2.510 1.713 13.826 1.00 30.02 O ATOM 573 CB LYS A 41 1.097 4.668 14.334 1.00 24.41 C ATOM 574 CG LYS A 41 -0.136 3.780 14.350 1.00 35.15 C ATOM 575 CD LYS A 41 -1.360 4.494 13.808 1.00 23.41 C ATOM 576 CE LYS A 41 -2.579 3.586 13.833 1.00 34.23 C ATOM 577 NZ LYS A 41 -2.402 2.378 12.981 1.00 33.15 N ATOM 0 H LYS A 41 4.053 4.983 14.119 1.00 13.31 H new ATOM 0 HA LYS A 41 2.157 3.416 15.687 1.00 4.21 H new ATOM 0 HB2 LYS A 41 0.940 5.511 15.006 1.00 24.41 H new ATOM 0 HB3 LYS A 41 1.230 5.079 13.333 1.00 24.41 H new ATOM 0 HG2 LYS A 41 0.054 2.886 13.757 1.00 35.15 H new ATOM 0 HG3 LYS A 41 -0.331 3.450 15.370 1.00 35.15 H new ATOM 0 HD2 LYS A 41 -1.556 5.387 14.401 1.00 23.41 H new ATOM 0 HD3 LYS A 41 -1.170 4.824 12.787 1.00 23.41 H new ATOM 0 HE2 LYS A 41 -2.779 3.278 14.859 1.00 34.23 H new ATOM 0 HE3 LYS A 41 -3.451 4.143 13.492 1.00 34.23 H new ATOM 0 HZ1 LYS A 41 -3.314 1.888 12.880 1.00 33.15 H new ATOM 0 HZ2 LYS A 41 -2.056 2.663 12.043 1.00 33.15 H new ATOM 0 HZ3 LYS A 41 -1.713 1.738 13.425 1.00 33.15 H new ATOM 591 N ASP A 42 3.410 3.404 12.629 1.00 25.22 N ATOM 592 CA ASP A 42 3.924 2.568 11.540 1.00 43.55 C ATOM 593 C ASP A 42 4.776 1.420 12.074 1.00 72.20 C ATOM 594 O ASP A 42 4.598 0.266 11.685 1.00 34.03 O ATOM 595 CB ASP A 42 4.745 3.428 10.570 1.00 3.44 C ATOM 596 CG ASP A 42 5.464 2.612 9.516 1.00 25.24 C ATOM 597 OD1 ASP A 42 4.809 2.166 8.548 1.00 61.31 O ATOM 598 OD2 ASP A 42 6.688 2.424 9.645 1.00 2.21 O ATOM 0 H ASP A 42 3.596 4.399 12.506 1.00 25.22 H new ATOM 0 HA ASP A 42 3.074 2.135 11.013 1.00 43.55 H new ATOM 0 HB2 ASP A 42 4.085 4.143 10.080 1.00 3.44 H new ATOM 0 HB3 ASP A 42 5.476 4.005 11.135 1.00 3.44 H new ATOM 603 N VAL A 43 5.686 1.736 12.981 1.00 71.14 N ATOM 604 CA VAL A 43 6.565 0.729 13.560 1.00 14.24 C ATOM 605 C VAL A 43 5.948 0.153 14.837 1.00 40.21 C ATOM 606 O VAL A 43 6.398 -0.863 15.364 1.00 12.14 O ATOM 607 CB VAL A 43 7.958 1.328 13.870 1.00 61.14 C ATOM 608 CG1 VAL A 43 8.948 0.247 14.277 1.00 44.45 C ATOM 609 CG2 VAL A 43 8.486 2.107 12.674 1.00 52.31 C ATOM 0 H VAL A 43 5.837 2.681 13.333 1.00 71.14 H new ATOM 0 HA VAL A 43 6.687 -0.073 12.832 1.00 14.24 H new ATOM 0 HB VAL A 43 7.844 2.013 14.710 1.00 61.14 H new ATOM 0 HG11 VAL A 43 9.916 0.701 14.488 1.00 44.45 H new ATOM 0 HG12 VAL A 43 8.584 -0.262 15.169 1.00 44.45 H new ATOM 0 HG13 VAL A 43 9.054 -0.473 13.466 1.00 44.45 H new ATOM 0 HG21 VAL A 43 9.466 2.520 12.913 1.00 52.31 H new ATOM 0 HG22 VAL A 43 8.572 1.441 11.815 1.00 52.31 H new ATOM 0 HG23 VAL A 43 7.799 2.919 12.436 1.00 52.31 H new ATOM 619 N LEU A 44 4.887 0.791 15.311 1.00 71.02 N ATOM 620 CA LEU A 44 4.265 0.407 16.573 1.00 15.12 C ATOM 621 C LEU A 44 3.296 -0.761 16.385 1.00 71.44 C ATOM 622 O LEU A 44 3.229 -1.658 17.225 1.00 20.20 O ATOM 623 CB LEU A 44 3.533 1.603 17.184 1.00 4.14 C ATOM 624 CG LEU A 44 2.896 1.357 18.555 1.00 12.54 C ATOM 625 CD1 LEU A 44 3.962 1.028 19.591 1.00 33.51 C ATOM 626 CD2 LEU A 44 2.086 2.570 18.990 1.00 24.32 C ATOM 0 H LEU A 44 4.438 1.577 14.841 1.00 71.02 H new ATOM 0 HA LEU A 44 5.055 0.083 17.251 1.00 15.12 H new ATOM 0 HB2 LEU A 44 4.237 2.430 17.273 1.00 4.14 H new ATOM 0 HB3 LEU A 44 2.753 1.921 16.492 1.00 4.14 H new ATOM 0 HG LEU A 44 2.224 0.503 18.473 1.00 12.54 H new ATOM 0 HD11 LEU A 44 3.489 0.857 20.558 1.00 33.51 H new ATOM 0 HD12 LEU A 44 4.501 0.131 19.286 1.00 33.51 H new ATOM 0 HD13 LEU A 44 4.661 1.861 19.671 1.00 33.51 H new ATOM 0 HD21 LEU A 44 1.640 2.379 19.966 1.00 24.32 H new ATOM 0 HD22 LEU A 44 2.739 3.440 19.054 1.00 24.32 H new ATOM 0 HD23 LEU A 44 1.298 2.761 18.262 1.00 24.32 H new ATOM 638 N ASP A 45 2.545 -0.740 15.283 1.00 40.54 N ATOM 639 CA ASP A 45 1.588 -1.806 14.989 1.00 71.41 C ATOM 640 C ASP A 45 2.316 -3.081 14.585 1.00 42.14 C ATOM 641 O ASP A 45 1.739 -4.168 14.591 1.00 35.34 O ATOM 642 CB ASP A 45 0.629 -1.401 13.859 1.00 52.11 C ATOM 643 CG ASP A 45 -0.249 -0.206 14.190 1.00 11.33 C ATOM 644 OD1 ASP A 45 -0.991 -0.261 15.192 1.00 64.03 O ATOM 645 OD2 ASP A 45 -0.226 0.779 13.420 1.00 72.35 O ATOM 0 H ASP A 45 2.581 0.000 14.582 1.00 40.54 H new ATOM 0 HA ASP A 45 1.011 -1.982 15.897 1.00 71.41 H new ATOM 0 HB2 ASP A 45 1.212 -1.174 12.966 1.00 52.11 H new ATOM 0 HB3 ASP A 45 -0.009 -2.251 13.616 1.00 52.11 H new ATOM 650 N SER A 46 3.583 -2.933 14.227 1.00 10.54 N ATOM 651 CA SER A 46 4.390 -4.051 13.782 1.00 73.50 C ATOM 652 C SER A 46 4.698 -4.996 14.940 1.00 53.31 C ATOM 653 O SER A 46 5.497 -4.682 15.821 1.00 32.14 O ATOM 654 CB SER A 46 5.685 -3.532 13.161 1.00 23.23 C ATOM 655 OG SER A 46 5.410 -2.556 12.169 1.00 22.43 O ATOM 0 H SER A 46 4.075 -2.039 14.238 1.00 10.54 H new ATOM 0 HA SER A 46 3.830 -4.610 13.033 1.00 73.50 H new ATOM 0 HB2 SER A 46 6.319 -3.101 13.936 1.00 23.23 H new ATOM 0 HB3 SER A 46 6.240 -4.360 12.720 1.00 23.23 H new ATOM 0 HG SER A 46 5.146 -1.717 12.600 1.00 22.43 H new