USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 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 NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD NoAdj-H: A 8 DGN H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -164:sc= 0 (180deg=-0.23) USER MOD Single : A 4 THR OG1 : rot 112:sc= 1.3 USER MOD Single : A 7 GLN : amide:sc= 0.449 X(o=0.45,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.475 20.492 23.033 1.00 0.00 N ATOM 2 CA ASP A 1 36.074 21.631 23.830 1.00 0.00 C ATOM 3 C ASP A 1 35.987 22.949 23.061 1.00 0.00 C ATOM 4 O ASP A 1 35.287 23.829 23.537 1.00 0.00 O ATOM 5 CB ASP A 1 36.918 21.846 25.081 1.00 0.00 C ATOM 6 CG ASP A 1 37.273 20.563 25.819 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.448 20.131 25.777 1.00 0.00 O ATOM 8 OD2 ASP A 1 36.442 19.880 26.442 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.251 19.614 23.544 1.00 0.00 H new ATOM 0 HA ASP A 1 35.066 21.349 24.134 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.839 22.358 24.802 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.379 22.506 25.761 1.00 0.00 H new ATOM 13 N ASP A 2 36.442 23.017 21.805 1.00 0.00 N ATOM 14 CA ASP A 2 36.151 24.145 20.940 1.00 0.00 C ATOM 15 C ASP A 2 35.199 23.649 19.866 1.00 0.00 C ATOM 16 O ASP A 2 35.488 22.677 19.180 1.00 0.00 O ATOM 17 CB ASP A 2 37.511 24.662 20.461 1.00 0.00 C ATOM 18 CG ASP A 2 37.488 26.007 19.762 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.634 26.107 18.854 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.314 26.921 19.994 1.00 0.00 O1- ATOM 0 H ASP A 2 37.016 22.294 21.371 1.00 0.00 H new ATOM 0 HA ASP A 2 35.643 24.989 21.407 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.178 24.730 21.321 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.941 23.926 19.782 1.00 0.00 H new ATOM 25 N PRO A 3 34.117 24.401 19.631 1.00 0.00 N ATOM 26 CA PRO A 3 33.172 24.038 18.596 1.00 0.00 C ATOM 27 C PRO A 3 33.699 24.059 17.168 1.00 0.00 C ATOM 28 O PRO A 3 33.092 23.349 16.368 1.00 0.00 O ATOM 29 CB PRO A 3 32.080 25.100 18.659 1.00 0.00 C ATOM 30 CG PRO A 3 32.844 26.283 19.251 1.00 0.00 C ATOM 31 CD PRO A 3 33.799 25.666 20.265 1.00 0.00 C ATOM 0 HA PRO A 3 32.869 23.009 18.791 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.670 25.327 17.675 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.245 24.794 19.289 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.386 26.829 18.479 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.167 26.992 19.727 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.685 26.281 20.421 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.330 25.530 21.240 1.00 0.00 H new ATOM 39 N THR A 4 34.754 24.826 16.913 1.00 0.00 N ATOM 40 CA THR A 4 35.425 24.872 15.623 1.00 0.00 C ATOM 41 C THR A 4 35.824 23.490 15.159 1.00 0.00 C ATOM 42 O THR A 4 36.592 22.840 15.869 1.00 0.00 O ATOM 43 CB THR A 4 36.747 25.622 15.683 1.00 0.00 C ATOM 44 OG1 THR A 4 36.332 26.797 16.337 1.00 0.00 O ATOM 45 CG2 THR A 4 37.439 25.832 14.336 1.00 0.00 C ATOM 0 H THR A 4 35.172 25.442 17.610 1.00 0.00 H new ATOM 0 HA THR A 4 34.707 25.356 14.961 1.00 0.00 H new ATOM 0 HB THR A 4 37.545 25.084 16.194 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.722 26.826 17.236 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.372 26.376 14.487 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.652 24.864 13.882 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.787 26.406 13.678 1.00 0.00 H new HETATM 53 N DPR A 5 35.315 22.982 14.032 1.00 0.00 N HETATM 54 CA DPR A 5 35.679 21.688 13.498 1.00 0.00 C HETATM 55 CB DPR A 5 34.865 21.587 12.206 1.00 0.00 C HETATM 56 CG DPR A 5 33.665 22.460 12.545 1.00 0.00 C HETATM 57 CD DPR A 5 34.192 23.629 13.364 1.00 0.00 C HETATM 58 C DPR A 5 35.419 20.526 14.445 1.00 0.00 C HETATM 59 O DPR A 5 36.056 19.490 14.222 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.175 22.813 11.638 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.923 21.895 13.109 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.453 24.012 14.068 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.504 24.467 12.741 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.415 21.961 11.342 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.577 20.560 11.980 1.00 0.00 H new HETATM 0 HA DPR A 5 36.754 21.615 13.332 1.00 0.00 H new HETATM 67 N DAR A 6 34.580 20.678 15.469 1.00 0.00 N HETATM 68 CA DAR A 6 34.228 19.624 16.395 1.00 0.00 C HETATM 69 CB DAR A 6 33.219 20.065 17.444 1.00 0.00 C HETATM 70 CG DAR A 6 32.656 18.927 18.293 1.00 0.00 C HETATM 71 CD DAR A 6 31.696 19.441 19.369 1.00 0.00 C HETATM 72 NE DAR A 6 32.388 20.307 20.321 1.00 0.00 N HETATM 73 CZ DAR A 6 31.884 21.398 20.912 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.633 22.069 21.797 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.667 21.882 20.621 1.00 0.00 N HETATM 76 C DAR A 6 35.459 19.105 17.115 1.00 0.00 C HETATM 77 O DAR A 6 35.484 17.941 17.522 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.323 22.716 21.096 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.086 21.415 19.925 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.260 22.901 22.254 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.576 21.748 22.014 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.135 18.217 17.650 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.476 18.386 18.766 1.00 0.00 H new HETATM 0 HE DAR A 6 33.348 20.056 20.558 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.880 19.990 18.900 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.251 18.597 19.897 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.692 20.794 18.102 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.394 20.574 16.946 1.00 0.00 H new HETATM 0 HA DAR A 6 33.775 18.840 15.788 1.00 0.00 H new HETATM 0 H DAR A 6 34.159 21.602 15.564 1.00 0.00 H new ATOM 91 N GLN A 7 36.404 20.010 17.371 1.00 0.00 N ATOM 92 CA GLN A 7 37.674 19.807 18.036 1.00 0.00 C ATOM 93 C GLN A 7 37.456 19.888 19.543 1.00 0.00 C ATOM 94 O GLN A 7 38.011 20.760 20.195 1.00 0.00 O ATOM 95 CB GLN A 7 38.759 20.762 17.556 1.00 0.00 C ATOM 96 CG GLN A 7 39.256 20.568 16.132 1.00 0.00 C ATOM 97 CD GLN A 7 40.074 21.679 15.492 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.239 21.435 15.212 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.563 22.904 15.334 1.00 0.00 N ATOM 0 H GLN A 7 36.282 20.983 17.091 1.00 0.00 H new ATOM 0 HA GLN A 7 38.046 18.816 17.778 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.382 21.780 17.649 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.612 20.675 18.229 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.858 19.659 16.112 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.387 20.389 15.499 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.588 23.085 15.574 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.148 23.658 14.973 1.00 0.00 H new HETATM 108 N DGN A 8 36.745 18.909 20.116 1.00 0.00 N HETATM 109 CA DGN A 8 36.716 18.615 21.531 1.00 0.00 C HETATM 110 C DGN A 8 35.850 19.684 22.183 1.00 0.00 C HETATM 111 O DGN A 8 34.661 19.906 21.924 1.00 0.00 O HETATM 112 CB DGN A 8 36.149 17.236 21.850 1.00 0.00 C HETATM 113 CG DGN A 8 37.152 16.154 21.440 1.00 0.00 C HETATM 114 CD DGN A 8 36.878 15.385 20.155 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.965 15.635 19.381 1.00 0.00 O HETATM 116 NE2 DGN A 8 37.777 14.480 19.736 1.00 0.00 N HETATM 0 HE22 DGN A 8 37.610 13.955 18.877 1.00 0.00 H new HETATM 0 HE21 DGN A 8 38.627 14.317 20.276 1.00 0.00 H new HETATM 0 HG3 DGN A 8 38.132 16.623 21.348 1.00 0.00 H new HETATM 0 HG2 DGN A 8 37.219 15.433 22.255 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.933 17.159 22.916 1.00 0.00 H new HETATM 0 HB2 DGN A 8 35.206 17.090 21.322 1.00 0.00 H new HETATM 0 HA DGN A 8 37.738 18.614 21.910 1.00 0.00 H new TER 125 DGN A 8