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 HE2:sc= 1.19 K(o=1.2,f=-4.6!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 146:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 7.016 11.642 10.128 1.00 73.44 N ATOM 491 CA GLY A 35 7.316 10.452 10.901 1.00 64.21 C ATOM 492 C GLY A 35 6.706 10.500 12.288 1.00 14.14 C ATOM 493 O GLY A 35 6.438 9.462 12.894 1.00 44.40 O ATOM 0 HA2 GLY A 35 6.944 9.574 10.373 1.00 64.21 H new ATOM 0 HA3 GLY A 35 8.397 10.339 10.985 1.00 64.21 H new ATOM 497 N ALA A 36 6.465 11.714 12.776 1.00 23.33 N ATOM 498 CA ALA A 36 5.848 11.915 14.081 1.00 75.35 C ATOM 499 C ALA A 36 4.421 11.373 14.097 1.00 41.51 C ATOM 500 O ALA A 36 3.869 11.075 15.158 1.00 60.24 O ATOM 501 CB ALA A 36 5.862 13.390 14.453 1.00 35.32 C ATOM 0 H ALA A 36 6.690 12.578 12.282 1.00 23.33 H new ATOM 0 HA ALA A 36 6.428 11.364 14.821 1.00 75.35 H new ATOM 0 HB1 ALA A 36 5.398 13.523 15.430 1.00 35.32 H new ATOM 0 HB2 ALA A 36 6.891 13.746 14.489 1.00 35.32 H new ATOM 0 HB3 ALA A 36 5.307 13.959 13.707 1.00 35.32 H new ATOM 507 N VAL A 37 3.833 11.246 12.916 1.00 55.14 N ATOM 508 CA VAL A 37 2.504 10.675 12.785 1.00 33.55 C ATOM 509 C VAL A 37 2.609 9.198 12.430 1.00 34.25 C ATOM 510 O VAL A 37 2.052 8.337 13.113 1.00 70.53 O ATOM 511 CB VAL A 37 1.676 11.391 11.694 1.00 74.32 C ATOM 512 CG1 VAL A 37 0.271 10.808 11.610 1.00 25.44 C ATOM 513 CG2 VAL A 37 1.622 12.886 11.953 1.00 23.14 C ATOM 0 H VAL A 37 4.258 11.532 12.034 1.00 55.14 H new ATOM 0 HA VAL A 37 1.999 10.803 13.742 1.00 33.55 H new ATOM 0 HB VAL A 37 2.169 11.229 10.735 1.00 74.32 H new ATOM 0 HG11 VAL A 37 -0.293 11.328 10.835 1.00 25.44 H new ATOM 0 HG12 VAL A 37 0.331 9.748 11.365 1.00 25.44 H new ATOM 0 HG13 VAL A 37 -0.232 10.931 12.569 1.00 25.44 H new ATOM 0 HG21 VAL A 37 1.034 13.369 11.173 1.00 23.14 H new ATOM 0 HG22 VAL A 37 1.160 13.071 12.923 1.00 23.14 H new ATOM 0 HG23 VAL A 37 2.633 13.293 11.950 1.00 23.14 H new ATOM 523 N HIS A 38 3.359 8.922 11.374 1.00 61.12 N ATOM 524 CA HIS A 38 3.471 7.574 10.827 1.00 35.50 C ATOM 525 C HIS A 38 4.383 6.679 11.674 1.00 34.44 C ATOM 526 O HIS A 38 3.913 5.777 12.365 1.00 53.30 O ATOM 527 CB HIS A 38 3.987 7.658 9.378 1.00 45.41 C ATOM 528 CG HIS A 38 4.341 6.338 8.760 1.00 72.23 C ATOM 529 ND1 HIS A 38 5.642 5.940 8.549 1.00 51.42 N ATOM 530 CD2 HIS A 38 3.562 5.334 8.290 1.00 1.31 C ATOM 531 CE1 HIS A 38 5.651 4.748 7.985 1.00 75.21 C ATOM 532 NE2 HIS A 38 4.402 4.357 7.815 1.00 62.42 N ATOM 0 H HIS A 38 3.906 9.621 10.872 1.00 61.12 H new ATOM 0 HA HIS A 38 2.482 7.116 10.842 1.00 35.50 H new ATOM 0 HB2 HIS A 38 3.226 8.139 8.763 1.00 45.41 H new ATOM 0 HB3 HIS A 38 4.867 8.301 9.357 1.00 45.41 H new ATOM 0 HD1 HIS A 38 6.471 6.483 8.791 1.00 51.42 H new ATOM 0 HD2 HIS A 38 2.482 5.307 8.289 1.00 1.31 H new ATOM 0 HE1 HIS A 38 6.531 4.187 7.709 1.00 75.21 H new ATOM 541 N ASP A 39 5.680 6.960 11.624 1.00 53.54 N ATOM 542 CA ASP A 39 6.717 6.077 12.170 1.00 20.03 C ATOM 543 C ASP A 39 6.536 5.808 13.661 1.00 51.04 C ATOM 544 O ASP A 39 6.736 4.681 14.120 1.00 53.21 O ATOM 545 CB ASP A 39 8.101 6.686 11.907 1.00 14.40 C ATOM 546 CG ASP A 39 8.414 6.788 10.422 1.00 14.52 C ATOM 547 OD1 ASP A 39 7.608 7.388 9.677 1.00 50.33 O ATOM 548 OD2 ASP A 39 9.467 6.277 9.994 1.00 11.33 O ATOM 0 H ASP A 39 6.049 7.812 11.202 1.00 53.54 H new ATOM 0 HA ASP A 39 6.628 5.116 11.663 1.00 20.03 H new ATOM 0 HB2 ASP A 39 8.150 7.678 12.355 1.00 14.40 H new ATOM 0 HB3 ASP A 39 8.862 6.078 12.396 1.00 14.40 H new ATOM 553 N VAL A 40 6.144 6.836 14.404 1.00 61.34 N ATOM 554 CA VAL A 40 5.948 6.724 15.850 1.00 52.54 C ATOM 555 C VAL A 40 5.037 5.549 16.212 1.00 14.32 C ATOM 556 O VAL A 40 5.341 4.780 17.124 1.00 53.23 O ATOM 557 CB VAL A 40 5.372 8.030 16.439 1.00 60.54 C ATOM 558 CG1 VAL A 40 5.051 7.873 17.920 1.00 61.01 C ATOM 559 CG2 VAL A 40 6.353 9.169 16.237 1.00 20.01 C ATOM 0 H VAL A 40 5.954 7.765 14.028 1.00 61.34 H new ATOM 0 HA VAL A 40 6.930 6.542 16.286 1.00 52.54 H new ATOM 0 HB VAL A 40 4.444 8.257 15.914 1.00 60.54 H new ATOM 0 HG11 VAL A 40 4.647 8.809 18.306 1.00 61.01 H new ATOM 0 HG12 VAL A 40 4.315 7.079 18.051 1.00 61.01 H new ATOM 0 HG13 VAL A 40 5.960 7.618 18.464 1.00 61.01 H new ATOM 0 HG21 VAL A 40 5.938 10.086 16.656 1.00 20.01 H new ATOM 0 HG22 VAL A 40 7.292 8.934 16.738 1.00 20.01 H new ATOM 0 HG23 VAL A 40 6.536 9.307 15.171 1.00 20.01 H new ATOM 569 N LYS A 41 3.939 5.398 15.487 1.00 15.31 N ATOM 570 CA LYS A 41 3.010 4.309 15.755 1.00 31.24 C ATOM 571 C LYS A 41 3.319 3.087 14.900 1.00 42.53 C ATOM 572 O LYS A 41 3.105 1.958 15.330 1.00 33.32 O ATOM 573 CB LYS A 41 1.564 4.744 15.517 1.00 75.20 C ATOM 574 CG LYS A 41 1.029 5.704 16.564 1.00 12.14 C ATOM 575 CD LYS A 41 -0.487 5.778 16.505 1.00 64.01 C ATOM 576 CE LYS A 41 -1.045 6.634 17.627 1.00 24.21 C ATOM 577 NZ LYS A 41 -2.521 6.503 17.755 1.00 3.43 N ATOM 0 H LYS A 41 3.670 6.009 14.716 1.00 15.31 H new ATOM 0 HA LYS A 41 3.132 4.041 16.804 1.00 31.24 H new ATOM 0 HB2 LYS A 41 1.494 5.215 14.537 1.00 75.20 H new ATOM 0 HB3 LYS A 41 0.928 3.859 15.492 1.00 75.20 H new ATOM 0 HG2 LYS A 41 1.343 5.379 17.556 1.00 12.14 H new ATOM 0 HG3 LYS A 41 1.452 6.696 16.404 1.00 12.14 H new ATOM 0 HD2 LYS A 41 -0.795 6.190 15.544 1.00 64.01 H new ATOM 0 HD3 LYS A 41 -0.904 4.773 16.570 1.00 64.01 H new ATOM 0 HE2 LYS A 41 -0.574 6.349 18.568 1.00 24.21 H new ATOM 0 HE3 LYS A 41 -0.789 7.678 17.446 1.00 24.21 H new ATOM 0 HZ1 LYS A 41 -2.857 7.105 18.534 1.00 3.43 H new ATOM 0 HZ2 LYS A 41 -2.974 6.800 16.867 1.00 3.43 H new ATOM 0 HZ3 LYS A 41 -2.766 5.512 17.954 1.00 3.43 H new ATOM 591 N ASP A 42 3.839 3.316 13.698 1.00 74.23 N ATOM 592 CA ASP A 42 4.089 2.235 12.740 1.00 14.23 C ATOM 593 C ASP A 42 4.976 1.142 13.325 1.00 32.35 C ATOM 594 O ASP A 42 4.772 -0.037 13.049 1.00 33.21 O ATOM 595 CB ASP A 42 4.723 2.779 11.458 1.00 33.10 C ATOM 596 CG ASP A 42 5.044 1.676 10.468 1.00 21.12 C ATOM 597 OD1 ASP A 42 4.111 1.166 9.813 1.00 3.11 O ATOM 598 OD2 ASP A 42 6.230 1.310 10.343 1.00 11.34 O ATOM 0 H ASP A 42 4.098 4.243 13.360 1.00 74.23 H new ATOM 0 HA ASP A 42 3.120 1.794 12.506 1.00 14.23 H new ATOM 0 HB2 ASP A 42 4.045 3.496 10.994 1.00 33.10 H new ATOM 0 HB3 ASP A 42 5.636 3.319 11.707 1.00 33.10 H new ATOM 603 N VAL A 43 5.942 1.528 14.146 1.00 74.33 N ATOM 604 CA VAL A 43 6.860 0.566 14.742 1.00 23.41 C ATOM 605 C VAL A 43 6.119 -0.465 15.603 1.00 35.12 C ATOM 606 O VAL A 43 6.474 -1.644 15.614 1.00 5.22 O ATOM 607 CB VAL A 43 7.949 1.272 15.585 1.00 23.22 C ATOM 608 CG1 VAL A 43 7.331 2.109 16.695 1.00 72.41 C ATOM 609 CG2 VAL A 43 8.933 0.258 16.154 1.00 64.53 C ATOM 0 H VAL A 43 6.111 2.497 14.415 1.00 74.33 H new ATOM 0 HA VAL A 43 7.344 0.041 13.918 1.00 23.41 H new ATOM 0 HB VAL A 43 8.496 1.946 14.926 1.00 23.22 H new ATOM 0 HG11 VAL A 43 8.121 2.592 17.269 1.00 72.41 H new ATOM 0 HG12 VAL A 43 6.682 2.869 16.259 1.00 72.41 H new ATOM 0 HG13 VAL A 43 6.746 1.466 17.353 1.00 72.41 H new ATOM 0 HG21 VAL A 43 9.690 0.776 16.743 1.00 64.53 H new ATOM 0 HG22 VAL A 43 8.400 -0.449 16.790 1.00 64.53 H new ATOM 0 HG23 VAL A 43 9.414 -0.280 15.337 1.00 64.53 H new ATOM 619 N LEU A 44 5.076 -0.026 16.302 1.00 24.53 N ATOM 620 CA LEU A 44 4.342 -0.909 17.202 1.00 63.02 C ATOM 621 C LEU A 44 3.060 -1.425 16.552 1.00 53.05 C ATOM 622 O LEU A 44 2.519 -2.454 16.954 1.00 44.31 O ATOM 623 CB LEU A 44 4.041 -0.192 18.530 1.00 12.14 C ATOM 624 CG LEU A 44 3.338 1.170 18.423 1.00 2.14 C ATOM 625 CD1 LEU A 44 1.828 1.005 18.333 1.00 62.34 C ATOM 626 CD2 LEU A 44 3.712 2.059 19.603 1.00 21.44 C ATOM 0 H LEU A 44 4.722 0.930 16.263 1.00 24.53 H new ATOM 0 HA LEU A 44 4.970 -1.774 17.414 1.00 63.02 H new ATOM 0 HB2 LEU A 44 3.423 -0.849 19.141 1.00 12.14 H new ATOM 0 HB3 LEU A 44 4.981 -0.051 19.064 1.00 12.14 H new ATOM 0 HG LEU A 44 3.676 1.651 17.505 1.00 2.14 H new ATOM 0 HD11 LEU A 44 1.359 1.986 18.258 1.00 62.34 H new ATOM 0 HD12 LEU A 44 1.578 0.415 17.451 1.00 62.34 H new ATOM 0 HD13 LEU A 44 1.464 0.496 19.225 1.00 62.34 H new ATOM 0 HD21 LEU A 44 3.205 3.019 19.510 1.00 21.44 H new ATOM 0 HD22 LEU A 44 3.409 1.577 20.532 1.00 21.44 H new ATOM 0 HD23 LEU A 44 4.790 2.218 19.612 1.00 21.44 H new ATOM 638 N ASP A 45 2.576 -0.706 15.551 1.00 43.12 N ATOM 639 CA ASP A 45 1.373 -1.107 14.835 1.00 14.43 C ATOM 640 C ASP A 45 1.718 -2.171 13.802 1.00 42.24 C ATOM 641 O ASP A 45 1.051 -3.199 13.698 1.00 31.22 O ATOM 642 CB ASP A 45 0.739 0.109 14.153 1.00 1.41 C ATOM 643 CG ASP A 45 -0.596 -0.202 13.507 1.00 1.14 C ATOM 644 OD1 ASP A 45 -0.612 -0.643 12.342 1.00 64.10 O ATOM 645 OD2 ASP A 45 -1.640 0.020 14.155 1.00 72.54 O ATOM 0 H ASP A 45 2.998 0.160 15.215 1.00 43.12 H new ATOM 0 HA ASP A 45 0.657 -1.522 15.544 1.00 14.43 H new ATOM 0 HB2 ASP A 45 0.604 0.902 14.889 1.00 1.41 H new ATOM 0 HB3 ASP A 45 1.423 0.491 13.395 1.00 1.41 H new ATOM 650 N SER A 46 2.783 -1.918 13.056 1.00 75.31 N ATOM 651 CA SER A 46 3.276 -2.856 12.065 1.00 23.13 C ATOM 652 C SER A 46 4.460 -3.629 12.643 1.00 4.32 C ATOM 653 O SER A 46 5.527 -3.712 12.031 1.00 25.24 O ATOM 654 CB SER A 46 3.706 -2.096 10.810 1.00 52.41 C ATOM 655 OG SER A 46 2.774 -1.073 10.487 1.00 23.42 O ATOM 0 H SER A 46 3.327 -1.058 13.122 1.00 75.31 H new ATOM 0 HA SER A 46 2.486 -3.559 11.800 1.00 23.13 H new ATOM 0 HB2 SER A 46 4.692 -1.658 10.966 1.00 52.41 H new ATOM 0 HB3 SER A 46 3.794 -2.789 9.974 1.00 52.41 H new ATOM 0 HG SER A 46 3.250 -0.305 10.107 1.00 23.42 H new