USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 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= -0.0127 X(o=-0.013,f=-0.38) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 5.924 13.792 10.288 1.00 54.33 N ATOM 491 CA GLY A 35 6.298 12.431 9.976 1.00 43.11 C ATOM 492 C GLY A 35 6.242 11.540 11.197 1.00 2.32 C ATOM 493 O GLY A 35 6.008 10.334 11.090 1.00 42.31 O ATOM 0 HA2 GLY A 35 5.632 12.038 9.208 1.00 43.11 H new ATOM 0 HA3 GLY A 35 7.306 12.417 9.561 1.00 43.11 H new ATOM 497 N ALA A 36 6.429 12.146 12.366 1.00 14.45 N ATOM 498 CA ALA A 36 6.426 11.412 13.628 1.00 23.44 C ATOM 499 C ALA A 36 5.062 10.784 13.902 1.00 65.13 C ATOM 500 O ALA A 36 4.955 9.799 14.631 1.00 60.13 O ATOM 501 CB ALA A 36 6.820 12.331 14.774 1.00 3.11 C ATOM 0 H ALA A 36 6.585 13.149 12.466 1.00 14.45 H new ATOM 0 HA ALA A 36 7.157 10.608 13.549 1.00 23.44 H new ATOM 0 HB1 ALA A 36 6.813 11.770 15.709 1.00 3.11 H new ATOM 0 HB2 ALA A 36 7.820 12.727 14.595 1.00 3.11 H new ATOM 0 HB3 ALA A 36 6.110 13.155 14.840 1.00 3.11 H new ATOM 507 N VAL A 37 4.025 11.356 13.301 1.00 24.02 N ATOM 508 CA VAL A 37 2.665 10.856 13.471 1.00 74.12 C ATOM 509 C VAL A 37 2.518 9.480 12.827 1.00 50.41 C ATOM 510 O VAL A 37 1.720 8.656 13.268 1.00 52.13 O ATOM 511 CB VAL A 37 1.625 11.822 12.856 1.00 4.30 C ATOM 512 CG1 VAL A 37 0.207 11.386 13.202 1.00 25.52 C ATOM 513 CG2 VAL A 37 1.879 13.247 13.325 1.00 62.24 C ATOM 0 H VAL A 37 4.100 12.169 12.690 1.00 24.02 H new ATOM 0 HA VAL A 37 2.478 10.781 14.542 1.00 74.12 H new ATOM 0 HB VAL A 37 1.731 11.792 11.772 1.00 4.30 H new ATOM 0 HG11 VAL A 37 -0.506 12.081 12.758 1.00 25.52 H new ATOM 0 HG12 VAL A 37 0.029 10.384 12.811 1.00 25.52 H new ATOM 0 HG13 VAL A 37 0.082 11.380 14.285 1.00 25.52 H new ATOM 0 HG21 VAL A 37 1.138 13.913 12.883 1.00 62.24 H new ATOM 0 HG22 VAL A 37 1.804 13.291 14.412 1.00 62.24 H new ATOM 0 HG23 VAL A 37 2.877 13.559 13.017 1.00 62.24 H new ATOM 523 N HIS A 38 3.309 9.234 11.791 1.00 21.00 N ATOM 524 CA HIS A 38 3.243 7.972 11.069 1.00 5.34 C ATOM 525 C HIS A 38 4.209 6.970 11.685 1.00 24.40 C ATOM 526 O HIS A 38 3.807 5.918 12.180 1.00 73.00 O ATOM 527 CB HIS A 38 3.614 8.164 9.589 1.00 45.42 C ATOM 528 CG HIS A 38 2.992 9.362 8.936 1.00 24.44 C ATOM 529 ND1 HIS A 38 3.736 10.350 8.333 1.00 44.04 N ATOM 530 CD2 HIS A 38 1.698 9.724 8.781 1.00 62.44 C ATOM 531 CE1 HIS A 38 2.931 11.271 7.844 1.00 52.51 C ATOM 532 NE2 HIS A 38 1.684 10.917 8.097 1.00 51.34 N ATOM 0 H HIS A 38 4.002 9.891 11.433 1.00 21.00 H new ATOM 0 HA HIS A 38 2.220 7.602 11.137 1.00 5.34 H new ATOM 0 HB2 HIS A 38 4.698 8.245 9.508 1.00 45.42 H new ATOM 0 HB3 HIS A 38 3.319 7.272 9.036 1.00 45.42 H new ATOM 0 HD2 HIS A 38 0.835 9.177 9.130 1.00 62.44 H new ATOM 0 HE1 HIS A 38 3.239 12.166 7.323 1.00 52.51 H new ATOM 0 HE2 HIS A 38 0.850 11.441 7.830 1.00 51.34 H new ATOM 541 N ASP A 39 5.482 7.342 11.678 1.00 53.15 N ATOM 542 CA ASP A 39 6.578 6.449 12.056 1.00 22.05 C ATOM 543 C ASP A 39 6.405 5.864 13.459 1.00 32.33 C ATOM 544 O ASP A 39 6.459 4.649 13.638 1.00 13.45 O ATOM 545 CB ASP A 39 7.902 7.208 11.972 1.00 74.23 C ATOM 546 CG ASP A 39 9.106 6.335 12.266 1.00 71.11 C ATOM 547 OD1 ASP A 39 9.487 5.529 11.393 1.00 12.10 O ATOM 548 OD2 ASP A 39 9.694 6.474 13.361 1.00 24.24 O ATOM 0 H ASP A 39 5.789 8.277 11.409 1.00 53.15 H new ATOM 0 HA ASP A 39 6.573 5.612 11.358 1.00 22.05 H new ATOM 0 HB2 ASP A 39 8.006 7.637 10.975 1.00 74.23 H new ATOM 0 HB3 ASP A 39 7.883 8.040 12.676 1.00 74.23 H new ATOM 553 N VAL A 40 6.182 6.733 14.443 1.00 73.43 N ATOM 554 CA VAL A 40 6.110 6.309 15.843 1.00 20.12 C ATOM 555 C VAL A 40 5.013 5.266 16.063 1.00 72.24 C ATOM 556 O VAL A 40 5.207 4.295 16.804 1.00 40.34 O ATOM 557 CB VAL A 40 5.881 7.513 16.786 1.00 63.11 C ATOM 558 CG1 VAL A 40 5.761 7.058 18.234 1.00 34.02 C ATOM 559 CG2 VAL A 40 7.012 8.520 16.639 1.00 32.43 C ATOM 0 H VAL A 40 6.048 7.734 14.299 1.00 73.43 H new ATOM 0 HA VAL A 40 7.071 5.854 16.081 1.00 20.12 H new ATOM 0 HB VAL A 40 4.944 7.992 16.504 1.00 63.11 H new ATOM 0 HG11 VAL A 40 5.600 7.924 18.876 1.00 34.02 H new ATOM 0 HG12 VAL A 40 4.919 6.373 18.332 1.00 34.02 H new ATOM 0 HG13 VAL A 40 6.678 6.550 18.533 1.00 34.02 H new ATOM 0 HG21 VAL A 40 6.838 9.363 17.308 1.00 32.43 H new ATOM 0 HG22 VAL A 40 7.959 8.044 16.893 1.00 32.43 H new ATOM 0 HG23 VAL A 40 7.050 8.876 15.610 1.00 32.43 H new ATOM 569 N LYS A 41 3.876 5.460 15.409 1.00 63.44 N ATOM 570 CA LYS A 41 2.759 4.535 15.537 1.00 72.05 C ATOM 571 C LYS A 41 3.031 3.262 14.743 1.00 75.21 C ATOM 572 O LYS A 41 2.737 2.156 15.198 1.00 14.24 O ATOM 573 CB LYS A 41 1.466 5.182 15.034 1.00 71.31 C ATOM 574 CG LYS A 41 0.222 4.333 15.282 1.00 23.42 C ATOM 575 CD LYS A 41 -0.618 4.165 14.021 1.00 11.54 C ATOM 576 CE LYS A 41 0.127 3.380 12.953 1.00 71.31 C ATOM 577 NZ LYS A 41 -0.736 3.057 11.788 1.00 52.21 N ATOM 0 H LYS A 41 3.703 6.248 14.785 1.00 63.44 H new ATOM 0 HA LYS A 41 2.645 4.284 16.592 1.00 72.05 H new ATOM 0 HB2 LYS A 41 1.339 6.148 15.522 1.00 71.31 H new ATOM 0 HB3 LYS A 41 1.558 5.374 13.965 1.00 71.31 H new ATOM 0 HG2 LYS A 41 0.521 3.352 15.651 1.00 23.42 H new ATOM 0 HG3 LYS A 41 -0.383 4.796 16.061 1.00 23.42 H new ATOM 0 HD2 LYS A 41 -1.548 3.652 14.268 1.00 11.54 H new ATOM 0 HD3 LYS A 41 -0.889 5.146 13.630 1.00 11.54 H new ATOM 0 HE2 LYS A 41 0.989 3.956 12.616 1.00 71.31 H new ATOM 0 HE3 LYS A 41 0.511 2.456 13.385 1.00 71.31 H new ATOM 0 HZ1 LYS A 41 -0.186 2.522 11.086 1.00 52.21 H new ATOM 0 HZ2 LYS A 41 -1.545 2.485 12.103 1.00 52.21 H new ATOM 0 HZ3 LYS A 41 -1.082 3.938 11.358 1.00 52.21 H new ATOM 591 N ASP A 42 3.601 3.438 13.556 1.00 11.35 N ATOM 592 CA ASP A 42 3.820 2.338 12.617 1.00 14.32 C ATOM 593 C ASP A 42 4.716 1.257 13.210 1.00 11.33 C ATOM 594 O ASP A 42 4.506 0.071 12.970 1.00 74.21 O ATOM 595 CB ASP A 42 4.428 2.873 11.320 1.00 43.14 C ATOM 596 CG ASP A 42 4.603 1.795 10.269 1.00 42.43 C ATOM 597 OD1 ASP A 42 3.585 1.210 9.835 1.00 13.34 O ATOM 598 OD2 ASP A 42 5.754 1.554 9.846 1.00 25.01 O ATOM 0 H ASP A 42 3.924 4.344 13.216 1.00 11.35 H new ATOM 0 HA ASP A 42 2.852 1.883 12.405 1.00 14.32 H new ATOM 0 HB2 ASP A 42 3.790 3.662 10.923 1.00 43.14 H new ATOM 0 HB3 ASP A 42 5.396 3.325 11.536 1.00 43.14 H new ATOM 603 N VAL A 43 5.703 1.669 13.997 1.00 14.51 N ATOM 604 CA VAL A 43 6.602 0.722 14.653 1.00 42.22 C ATOM 605 C VAL A 43 5.813 -0.287 15.491 1.00 51.32 C ATOM 606 O VAL A 43 6.038 -1.494 15.401 1.00 63.12 O ATOM 607 CB VAL A 43 7.629 1.444 15.554 1.00 41.41 C ATOM 608 CG1 VAL A 43 8.547 0.443 16.242 1.00 2.14 C ATOM 609 CG2 VAL A 43 8.441 2.440 14.741 1.00 21.11 C ATOM 0 H VAL A 43 5.902 2.649 14.197 1.00 14.51 H new ATOM 0 HA VAL A 43 7.141 0.195 13.865 1.00 42.22 H new ATOM 0 HB VAL A 43 7.082 1.988 16.325 1.00 41.41 H new ATOM 0 HG11 VAL A 43 9.261 0.976 16.870 1.00 2.14 H new ATOM 0 HG12 VAL A 43 7.953 -0.231 16.859 1.00 2.14 H new ATOM 0 HG13 VAL A 43 9.086 -0.133 15.490 1.00 2.14 H new ATOM 0 HG21 VAL A 43 9.160 2.940 15.391 1.00 21.11 H new ATOM 0 HG22 VAL A 43 8.973 1.914 13.948 1.00 21.11 H new ATOM 0 HG23 VAL A 43 7.773 3.181 14.301 1.00 21.11 H new ATOM 619 N LEU A 44 4.873 0.210 16.286 1.00 44.01 N ATOM 620 CA LEU A 44 4.054 -0.651 17.136 1.00 34.44 C ATOM 621 C LEU A 44 3.047 -1.426 16.296 1.00 62.02 C ATOM 622 O LEU A 44 2.799 -2.609 16.531 1.00 1.30 O ATOM 623 CB LEU A 44 3.325 0.178 18.198 1.00 11.24 C ATOM 624 CG LEU A 44 4.231 0.932 19.171 1.00 22.24 C ATOM 625 CD1 LEU A 44 3.401 1.749 20.148 1.00 53.42 C ATOM 626 CD2 LEU A 44 5.132 -0.035 19.922 1.00 25.22 C ATOM 0 H LEU A 44 4.658 1.204 16.361 1.00 44.01 H new ATOM 0 HA LEU A 44 4.712 -1.360 17.638 1.00 34.44 H new ATOM 0 HB2 LEU A 44 2.681 0.898 17.694 1.00 11.24 H new ATOM 0 HB3 LEU A 44 2.676 -0.485 18.770 1.00 11.24 H new ATOM 0 HG LEU A 44 4.859 1.613 18.596 1.00 22.24 H new ATOM 0 HD11 LEU A 44 4.063 2.279 20.833 1.00 53.42 H new ATOM 0 HD12 LEU A 44 2.796 2.469 19.598 1.00 53.42 H new ATOM 0 HD13 LEU A 44 2.748 1.085 20.715 1.00 53.42 H new ATOM 0 HD21 LEU A 44 5.769 0.521 20.610 1.00 25.22 H new ATOM 0 HD22 LEU A 44 4.520 -0.740 20.484 1.00 25.22 H new ATOM 0 HD23 LEU A 44 5.753 -0.580 19.211 1.00 25.22 H new ATOM 638 N ASP A 45 2.496 -0.746 15.300 1.00 12.35 N ATOM 639 CA ASP A 45 1.515 -1.333 14.393 1.00 54.23 C ATOM 640 C ASP A 45 2.118 -2.504 13.620 1.00 1.43 C ATOM 641 O ASP A 45 1.427 -3.463 13.276 1.00 43.54 O ATOM 642 CB ASP A 45 1.011 -0.255 13.428 1.00 12.32 C ATOM 643 CG ASP A 45 0.058 -0.787 12.378 1.00 62.31 C ATOM 644 OD1 ASP A 45 -1.159 -0.843 12.649 1.00 42.43 O ATOM 645 OD2 ASP A 45 0.518 -1.121 11.267 1.00 41.12 O ATOM 0 H ASP A 45 2.716 0.229 15.097 1.00 12.35 H new ATOM 0 HA ASP A 45 0.678 -1.717 14.976 1.00 54.23 H new ATOM 0 HB2 ASP A 45 0.511 0.528 13.998 1.00 12.32 H new ATOM 0 HB3 ASP A 45 1.865 0.207 12.933 1.00 12.32 H new ATOM 650 N SER A 46 3.414 -2.424 13.364 1.00 61.30 N ATOM 651 CA SER A 46 4.107 -3.447 12.603 1.00 21.54 C ATOM 652 C SER A 46 4.509 -4.624 13.494 1.00 74.42 C ATOM 653 O SER A 46 4.404 -5.784 13.089 1.00 24.32 O ATOM 654 CB SER A 46 5.347 -2.845 11.927 1.00 11.14 C ATOM 655 OG SER A 46 5.883 -3.720 10.949 1.00 21.41 O ATOM 0 H SER A 46 4.009 -1.656 13.675 1.00 61.30 H new ATOM 0 HA SER A 46 3.427 -3.823 11.839 1.00 21.54 H new ATOM 0 HB2 SER A 46 5.084 -1.895 11.462 1.00 11.14 H new ATOM 0 HB3 SER A 46 6.105 -2.631 12.680 1.00 11.14 H new ATOM 0 HG SER A 46 6.670 -3.307 10.536 1.00 21.41 H new