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= -0.317 X(o=-0.32,f=-0.012) USER MOD Single : A 41 LYS NZ :NH3+ 165:sc= -0.0118 (180deg=-0.19) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 8.469 13.069 11.805 1.00 45.24 N ATOM 491 CA GLY A 35 7.430 12.186 11.324 1.00 61.12 C ATOM 492 C GLY A 35 6.774 11.451 12.472 1.00 2.24 C ATOM 493 O GLY A 35 6.635 10.233 12.437 1.00 63.23 O ATOM 0 HA2 GLY A 35 6.681 12.761 10.780 1.00 61.12 H new ATOM 0 HA3 GLY A 35 7.853 11.468 10.621 1.00 61.12 H new ATOM 497 N ALA A 36 6.374 12.208 13.493 1.00 22.50 N ATOM 498 CA ALA A 36 5.820 11.640 14.722 1.00 54.23 C ATOM 499 C ALA A 36 4.649 10.697 14.446 1.00 54.14 C ATOM 500 O ALA A 36 4.720 9.507 14.753 1.00 64.41 O ATOM 501 CB ALA A 36 5.389 12.753 15.668 1.00 44.24 C ATOM 0 H ALA A 36 6.424 13.227 13.492 1.00 22.50 H new ATOM 0 HA ALA A 36 6.607 11.050 15.191 1.00 54.23 H new ATOM 0 HB1 ALA A 36 4.978 12.318 16.579 1.00 44.24 H new ATOM 0 HB2 ALA A 36 6.251 13.372 15.918 1.00 44.24 H new ATOM 0 HB3 ALA A 36 4.629 13.367 15.185 1.00 44.24 H new ATOM 507 N VAL A 37 3.588 11.225 13.852 1.00 64.44 N ATOM 508 CA VAL A 37 2.385 10.438 13.590 1.00 54.34 C ATOM 509 C VAL A 37 2.687 9.263 12.657 1.00 5.10 C ATOM 510 O VAL A 37 2.099 8.187 12.780 1.00 42.04 O ATOM 511 CB VAL A 37 1.271 11.316 12.977 1.00 22.22 C ATOM 512 CG1 VAL A 37 -0.006 10.515 12.780 1.00 33.10 C ATOM 513 CG2 VAL A 37 1.009 12.536 13.850 1.00 20.12 C ATOM 0 H VAL A 37 3.533 12.195 13.541 1.00 64.44 H new ATOM 0 HA VAL A 37 2.039 10.046 14.546 1.00 54.34 H new ATOM 0 HB VAL A 37 1.610 11.658 11.999 1.00 22.22 H new ATOM 0 HG11 VAL A 37 -0.774 11.156 12.347 1.00 33.10 H new ATOM 0 HG12 VAL A 37 0.189 9.679 12.109 1.00 33.10 H new ATOM 0 HG13 VAL A 37 -0.350 10.136 13.742 1.00 33.10 H new ATOM 0 HG21 VAL A 37 0.222 13.142 13.402 1.00 20.12 H new ATOM 0 HG22 VAL A 37 0.697 12.213 14.843 1.00 20.12 H new ATOM 0 HG23 VAL A 37 1.921 13.128 13.931 1.00 20.12 H new ATOM 523 N HIS A 38 3.632 9.467 11.753 1.00 60.55 N ATOM 524 CA HIS A 38 3.986 8.453 10.768 1.00 4.04 C ATOM 525 C HIS A 38 4.812 7.336 11.403 1.00 31.41 C ATOM 526 O HIS A 38 4.347 6.206 11.545 1.00 2.22 O ATOM 527 CB HIS A 38 4.765 9.102 9.615 1.00 61.41 C ATOM 528 CG HIS A 38 5.158 8.161 8.508 1.00 1.55 C ATOM 529 ND1 HIS A 38 4.591 8.200 7.254 1.00 62.22 N ATOM 530 CD2 HIS A 38 6.081 7.168 8.464 1.00 4.41 C ATOM 531 CE1 HIS A 38 5.148 7.279 6.491 1.00 1.01 C ATOM 532 NE2 HIS A 38 6.061 6.640 7.198 1.00 61.03 N ATOM 0 H HIS A 38 4.171 10.330 11.680 1.00 60.55 H new ATOM 0 HA HIS A 38 3.068 8.012 10.380 1.00 4.04 H new ATOM 0 HB2 HIS A 38 4.160 9.904 9.193 1.00 61.41 H new ATOM 0 HB3 HIS A 38 5.667 9.562 10.019 1.00 61.41 H new ATOM 0 HD2 HIS A 38 6.716 6.851 9.278 1.00 4.41 H new ATOM 0 HE1 HIS A 38 4.898 7.081 5.459 1.00 1.01 H new ATOM 0 HE2 HIS A 38 6.653 5.881 6.860 1.00 61.03 H new ATOM 541 N ASP A 39 6.031 7.674 11.800 1.00 44.12 N ATOM 542 CA ASP A 39 7.010 6.690 12.246 1.00 61.01 C ATOM 543 C ASP A 39 6.579 5.987 13.527 1.00 22.43 C ATOM 544 O ASP A 39 6.627 4.763 13.607 1.00 75.12 O ATOM 545 CB ASP A 39 8.373 7.357 12.443 1.00 4.21 C ATOM 546 CG ASP A 39 9.003 7.789 11.131 1.00 31.23 C ATOM 547 OD1 ASP A 39 8.399 8.606 10.410 1.00 61.24 O ATOM 548 OD2 ASP A 39 10.119 7.317 10.821 1.00 42.44 O ATOM 0 H ASP A 39 6.370 8.636 11.822 1.00 44.12 H new ATOM 0 HA ASP A 39 7.085 5.929 11.469 1.00 61.01 H new ATOM 0 HB2 ASP A 39 8.259 8.226 13.091 1.00 4.21 H new ATOM 0 HB3 ASP A 39 9.043 6.665 12.953 1.00 4.21 H new ATOM 553 N VAL A 40 6.142 6.755 14.520 1.00 5.42 N ATOM 554 CA VAL A 40 5.764 6.188 15.810 1.00 34.41 C ATOM 555 C VAL A 40 4.675 5.127 15.654 1.00 61.34 C ATOM 556 O VAL A 40 4.789 4.030 16.201 1.00 44.44 O ATOM 557 CB VAL A 40 5.290 7.280 16.797 1.00 65.12 C ATOM 558 CG1 VAL A 40 4.773 6.661 18.088 1.00 45.04 C ATOM 559 CG2 VAL A 40 6.419 8.254 17.095 1.00 55.02 C ATOM 0 H VAL A 40 6.041 7.768 14.457 1.00 5.42 H new ATOM 0 HA VAL A 40 6.658 5.717 16.219 1.00 34.41 H new ATOM 0 HB VAL A 40 4.471 7.825 16.328 1.00 65.12 H new ATOM 0 HG11 VAL A 40 4.446 7.451 18.765 1.00 45.04 H new ATOM 0 HG12 VAL A 40 3.933 6.003 17.865 1.00 45.04 H new ATOM 0 HG13 VAL A 40 5.569 6.085 18.560 1.00 45.04 H new ATOM 0 HG21 VAL A 40 6.068 9.016 17.791 1.00 55.02 H new ATOM 0 HG22 VAL A 40 7.257 7.715 17.538 1.00 55.02 H new ATOM 0 HG23 VAL A 40 6.743 8.730 16.169 1.00 55.02 H new ATOM 569 N LYS A 41 3.646 5.437 14.874 1.00 44.14 N ATOM 570 CA LYS A 41 2.519 4.524 14.706 1.00 0.32 C ATOM 571 C LYS A 41 2.897 3.359 13.791 1.00 14.01 C ATOM 572 O LYS A 41 2.335 2.268 13.891 1.00 33.13 O ATOM 573 CB LYS A 41 1.309 5.272 14.138 1.00 34.50 C ATOM 574 CG LYS A 41 -0.014 4.549 14.351 1.00 1.43 C ATOM 575 CD LYS A 41 -1.185 5.333 13.778 1.00 71.31 C ATOM 576 CE LYS A 41 -1.219 5.273 12.259 1.00 30.25 C ATOM 577 NZ LYS A 41 -1.574 3.913 11.770 1.00 12.43 N ATOM 0 H LYS A 41 3.568 6.309 14.350 1.00 44.14 H new ATOM 0 HA LYS A 41 2.257 4.121 15.684 1.00 0.32 H new ATOM 0 HB2 LYS A 41 1.253 6.257 14.600 1.00 34.50 H new ATOM 0 HB3 LYS A 41 1.459 5.429 13.070 1.00 34.50 H new ATOM 0 HG2 LYS A 41 0.029 3.566 13.882 1.00 1.43 H new ATOM 0 HG3 LYS A 41 -0.172 4.387 15.417 1.00 1.43 H new ATOM 0 HD2 LYS A 41 -2.118 4.936 14.178 1.00 71.31 H new ATOM 0 HD3 LYS A 41 -1.118 6.373 14.099 1.00 71.31 H new ATOM 0 HE2 LYS A 41 -1.943 5.996 11.882 1.00 30.25 H new ATOM 0 HE3 LYS A 41 -0.246 5.560 11.862 1.00 30.25 H new ATOM 0 HZ1 LYS A 41 -1.835 3.963 10.765 1.00 12.43 H new ATOM 0 HZ2 LYS A 41 -0.758 3.279 11.884 1.00 12.43 H new ATOM 0 HZ3 LYS A 41 -2.377 3.545 12.319 1.00 12.43 H new ATOM 591 N ASP A 42 3.862 3.596 12.910 1.00 74.41 N ATOM 592 CA ASP A 42 4.301 2.584 11.955 1.00 64.52 C ATOM 593 C ASP A 42 5.188 1.540 12.631 1.00 1.43 C ATOM 594 O ASP A 42 5.096 0.352 12.332 1.00 12.32 O ATOM 595 CB ASP A 42 5.051 3.244 10.792 1.00 10.24 C ATOM 596 CG ASP A 42 5.430 2.263 9.700 1.00 63.41 C ATOM 597 OD1 ASP A 42 4.546 1.884 8.899 1.00 45.42 O ATOM 598 OD2 ASP A 42 6.618 1.895 9.608 1.00 1.21 O ATOM 0 H ASP A 42 4.358 4.484 12.837 1.00 74.41 H new ATOM 0 HA ASP A 42 3.418 2.078 11.566 1.00 64.52 H new ATOM 0 HB2 ASP A 42 4.429 4.031 10.366 1.00 10.24 H new ATOM 0 HB3 ASP A 42 5.954 3.722 11.173 1.00 10.24 H new ATOM 603 N VAL A 43 6.032 1.988 13.556 1.00 4.43 N ATOM 604 CA VAL A 43 6.936 1.087 14.264 1.00 12.33 C ATOM 605 C VAL A 43 6.167 0.120 15.165 1.00 24.42 C ATOM 606 O VAL A 43 6.506 -1.061 15.257 1.00 11.35 O ATOM 607 CB VAL A 43 7.975 1.868 15.101 1.00 33.11 C ATOM 608 CG1 VAL A 43 8.854 0.918 15.900 1.00 44.32 C ATOM 609 CG2 VAL A 43 8.834 2.747 14.204 1.00 13.20 C ATOM 0 H VAL A 43 6.109 2.967 13.832 1.00 4.43 H new ATOM 0 HA VAL A 43 7.465 0.511 13.505 1.00 12.33 H new ATOM 0 HB VAL A 43 7.432 2.505 15.800 1.00 33.11 H new ATOM 0 HG11 VAL A 43 9.576 1.492 16.480 1.00 44.32 H new ATOM 0 HG12 VAL A 43 8.233 0.328 16.575 1.00 44.32 H new ATOM 0 HG13 VAL A 43 9.383 0.252 15.219 1.00 44.32 H new ATOM 0 HG21 VAL A 43 9.559 3.289 14.812 1.00 13.20 H new ATOM 0 HG22 VAL A 43 9.360 2.124 13.480 1.00 13.20 H new ATOM 0 HG23 VAL A 43 8.199 3.459 13.676 1.00 13.20 H new ATOM 619 N LEU A 44 5.112 0.607 15.805 1.00 43.25 N ATOM 620 CA LEU A 44 4.328 -0.230 16.708 1.00 71.41 C ATOM 621 C LEU A 44 3.095 -0.798 16.009 1.00 13.22 C ATOM 622 O LEU A 44 2.125 -1.179 16.659 1.00 70.20 O ATOM 623 CB LEU A 44 3.938 0.552 17.978 1.00 3.42 C ATOM 624 CG LEU A 44 3.305 1.937 17.771 1.00 44.12 C ATOM 625 CD1 LEU A 44 1.851 1.834 17.333 1.00 13.45 C ATOM 626 CD2 LEU A 44 3.412 2.756 19.048 1.00 51.14 C ATOM 0 H LEU A 44 4.780 1.568 15.718 1.00 43.25 H new ATOM 0 HA LEU A 44 4.950 -1.073 17.008 1.00 71.41 H new ATOM 0 HB2 LEU A 44 3.241 -0.058 18.552 1.00 3.42 H new ATOM 0 HB3 LEU A 44 4.832 0.675 18.589 1.00 3.42 H new ATOM 0 HG LEU A 44 3.855 2.437 16.973 1.00 44.12 H new ATOM 0 HD11 LEU A 44 1.440 2.834 17.197 1.00 13.45 H new ATOM 0 HD12 LEU A 44 1.792 1.287 16.392 1.00 13.45 H new ATOM 0 HD13 LEU A 44 1.278 1.307 18.095 1.00 13.45 H new ATOM 0 HD21 LEU A 44 2.961 3.736 18.891 1.00 51.14 H new ATOM 0 HD22 LEU A 44 2.891 2.241 19.855 1.00 51.14 H new ATOM 0 HD23 LEU A 44 4.462 2.879 19.315 1.00 51.14 H new ATOM 638 N ASP A 45 3.146 -0.878 14.685 1.00 11.23 N ATOM 639 CA ASP A 45 2.013 -1.377 13.917 1.00 10.43 C ATOM 640 C ASP A 45 1.803 -2.869 14.154 1.00 11.32 C ATOM 641 O ASP A 45 0.687 -3.312 14.442 1.00 64.53 O ATOM 642 CB ASP A 45 2.208 -1.117 12.423 1.00 12.43 C ATOM 643 CG ASP A 45 0.996 -1.527 11.613 1.00 21.23 C ATOM 644 OD1 ASP A 45 0.004 -0.765 11.596 1.00 30.23 O ATOM 645 OD2 ASP A 45 1.019 -2.613 10.994 1.00 43.40 O ATOM 0 H ASP A 45 3.954 -0.606 14.124 1.00 11.23 H new ATOM 0 HA ASP A 45 1.128 -0.840 14.257 1.00 10.43 H new ATOM 0 HB2 ASP A 45 2.410 -0.058 12.263 1.00 12.43 H new ATOM 0 HB3 ASP A 45 3.082 -1.665 12.071 1.00 12.43 H new ATOM 650 N SER A 46 2.877 -3.641 14.050 1.00 3.13 N ATOM 651 CA SER A 46 2.788 -5.084 14.196 1.00 41.33 C ATOM 652 C SER A 46 2.869 -5.491 15.668 1.00 51.45 C ATOM 653 O SER A 46 3.875 -6.026 16.134 1.00 42.30 O ATOM 654 CB SER A 46 3.885 -5.779 13.382 1.00 25.11 C ATOM 655 OG SER A 46 3.650 -7.176 13.286 1.00 74.25 O ATOM 0 H SER A 46 3.817 -3.291 13.865 1.00 3.13 H new ATOM 0 HA SER A 46 1.820 -5.403 13.810 1.00 41.33 H new ATOM 0 HB2 SER A 46 3.929 -5.346 12.383 1.00 25.11 H new ATOM 0 HB3 SER A 46 4.854 -5.602 13.849 1.00 25.11 H new ATOM 0 HG SER A 46 4.364 -7.593 12.760 1.00 74.25 H new