USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 74 hydrogens (23 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 DPR H : A 1 DPR N : A 9 DGN C :(H bumps) USER MOD NoAdj-H: A 4 DHI H2 : A 4 DHI N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 9 DGN H2 : A 9 DGN N : A 8 LEU C :(H bumps) USER MOD NoAdj-H: A 9 DGN H : A 9 DGN N : A 8 LEU C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPR A 1 14.048 33.286 25.777 1.00 0.00 N HETATM 2 CA DPR A 1 15.269 32.901 26.451 1.00 0.00 C HETATM 3 CB DPR A 1 15.007 31.525 27.055 1.00 0.00 C HETATM 4 CG DPR A 1 13.518 31.530 27.401 1.00 0.00 C HETATM 5 CD DPR A 1 12.977 32.463 26.315 1.00 0.00 C HETATM 6 C DPR A 1 15.663 33.921 27.504 1.00 0.00 C HETATM 7 O DPR A 1 14.789 34.652 27.948 1.00 0.00 O HETATM 0 HG3 DPR A 1 13.078 30.534 27.348 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.328 31.910 28.405 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.194 33.098 26.729 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.523 31.877 25.516 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.247 30.730 26.349 1.00 0.00 H new HETATM 0 HB2 DPR A 1 15.619 31.359 27.942 1.00 0.00 H new HETATM 0 HA DPR A 1 16.109 32.861 25.758 1.00 0.00 H new ATOM 15 N PRO A 2 16.922 34.173 27.876 1.00 0.00 N ATOM 16 CA PRO A 2 17.279 35.240 28.794 1.00 0.00 C ATOM 17 C PRO A 2 17.328 36.601 28.124 1.00 0.00 C ATOM 18 O PRO A 2 16.992 37.609 28.738 1.00 0.00 O ATOM 19 CB PRO A 2 18.693 34.909 29.274 1.00 0.00 C ATOM 20 CG PRO A 2 19.232 33.955 28.200 1.00 0.00 C ATOM 21 CD PRO A 2 18.019 33.277 27.566 1.00 0.00 C ATOM 0 HA PRO A 2 16.535 35.297 29.589 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.307 35.806 29.357 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.682 34.439 30.257 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.806 34.500 27.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.902 33.216 28.640 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.145 33.156 26.490 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.853 32.283 27.981 1.00 0.00 H new ATOM 29 N TYR A 3 17.745 36.677 26.858 1.00 0.00 N ATOM 30 CA TYR A 3 17.586 37.871 26.039 1.00 0.00 C ATOM 31 C TYR A 3 17.370 37.507 24.576 1.00 0.00 C ATOM 32 O TYR A 3 17.908 36.533 24.051 1.00 0.00 O ATOM 33 CB TYR A 3 18.912 38.617 26.182 1.00 0.00 C ATOM 34 CG TYR A 3 18.876 39.999 25.579 1.00 0.00 C ATOM 35 CD1 TYR A 3 17.998 41.012 25.971 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.821 40.327 24.588 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.092 42.325 25.494 1.00 0.00 C ATOM 38 CE2 TYR A 3 19.926 41.621 24.070 1.00 0.00 C ATOM 39 CZ TYR A 3 19.081 42.647 24.543 1.00 0.00 C ATOM 40 OH TYR A 3 19.232 43.897 24.033 1.00 0.00 O ATOM 0 H TYR A 3 18.204 35.906 26.374 1.00 0.00 H new ATOM 0 HA TYR A 3 16.724 38.460 26.353 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.168 38.694 27.239 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.702 38.038 25.704 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.213 40.772 26.672 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.483 39.558 24.218 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.413 43.084 25.852 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.657 41.836 23.305 1.00 0.00 H new ATOM 0 HH TYR A 3 19.974 43.902 23.393 1.00 0.00 H new HETATM 50 N DHI A 4 16.590 38.262 23.797 1.00 0.00 N HETATM 51 CA DHI A 4 16.339 38.125 22.369 1.00 0.00 C HETATM 52 C DHI A 4 15.017 38.603 21.796 1.00 0.00 C HETATM 53 O DHI A 4 14.174 38.974 22.612 1.00 0.00 O HETATM 54 CB DHI A 4 17.478 38.841 21.650 1.00 0.00 C HETATM 55 CG DHI A 4 17.459 40.328 21.421 1.00 0.00 C HETATM 56 ND1 DHI A 4 17.645 41.021 20.242 1.00 0.00 N HETATM 57 CD2 DHI A 4 17.133 41.234 22.401 1.00 0.00 C HETATM 58 CE1 DHI A 4 17.204 42.263 20.462 1.00 0.00 C HETATM 59 NE2 DHI A 4 16.948 42.441 21.771 1.00 0.00 N HETATM 0 HE2 DHI A 4 16.667 43.315 22.216 1.00 0.00 H new HETATM 0 HE1 DHI A 4 17.071 43.023 19.692 1.00 0.00 H new HETATM 0 HD2 DHI A 4 17.039 41.035 23.469 1.00 0.00 H new HETATM 0 HD1 DHI A 4 18.041 40.657 19.375 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.390 38.619 22.204 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.577 38.372 20.671 1.00 0.00 H new HETATM 0 HA DHI A 4 16.280 37.049 22.208 1.00 0.00 H new HETATM 0 H DHI A 4 15.881 38.676 24.402 1.00 0.00 H new ATOM 68 N PRO A 5 14.695 38.416 20.507 1.00 0.00 N ATOM 69 CA PRO A 5 13.415 38.672 19.875 1.00 0.00 C ATOM 70 C PRO A 5 12.241 37.920 20.491 1.00 0.00 C ATOM 71 O PRO A 5 12.437 36.897 21.146 1.00 0.00 O ATOM 72 CB PRO A 5 13.537 38.422 18.375 1.00 0.00 C ATOM 73 CG PRO A 5 14.503 37.254 18.363 1.00 0.00 C ATOM 74 CD PRO A 5 15.392 37.563 19.571 1.00 0.00 C ATOM 0 HA PRO A 5 13.173 39.720 20.055 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.580 38.172 17.918 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.928 39.288 17.842 1.00 0.00 H new ATOM 0 HG2 PRO A 5 13.989 36.299 18.468 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.075 37.208 17.437 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.683 36.635 20.063 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.309 38.050 19.240 1.00 0.00 H new ATOM 82 N LYS A 6 11.029 38.436 20.328 1.00 0.00 N ATOM 83 CA LYS A 6 9.782 37.831 20.761 1.00 0.00 C ATOM 84 C LYS A 6 9.564 36.443 20.158 1.00 0.00 C ATOM 85 O LYS A 6 8.774 35.634 20.625 1.00 0.00 O ATOM 86 CB LYS A 6 8.558 38.675 20.440 1.00 0.00 C ATOM 87 CG LYS A 6 8.660 40.134 20.884 1.00 0.00 C ATOM 88 CD LYS A 6 7.323 40.799 20.571 1.00 0.00 C ATOM 89 CE LYS A 6 6.126 40.183 21.271 1.00 0.00 C ATOM 90 NZ LYS A 6 4.873 40.950 21.125 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.885 39.334 19.866 1.00 0.00 H new ATOM 0 HA LYS A 6 9.888 37.755 21.843 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.385 38.647 19.364 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.687 38.224 20.915 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.880 40.197 21.950 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.472 40.639 20.361 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.384 41.852 20.845 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.157 40.759 19.495 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.970 39.177 20.880 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.354 40.081 22.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.106 40.462 21.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.000 41.902 21.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.628 41.027 20.117 1.00 0.00 H new ATOM 104 N ASP A 7 10.261 36.196 19.042 1.00 0.00 N ATOM 105 CA ASP A 7 10.284 34.865 18.471 1.00 0.00 C ATOM 106 C ASP A 7 11.145 33.778 19.114 1.00 0.00 C ATOM 107 O ASP A 7 11.043 32.610 18.751 1.00 0.00 O ATOM 108 CB ASP A 7 10.826 34.906 17.046 1.00 0.00 C ATOM 109 CG ASP A 7 10.348 36.098 16.233 1.00 0.00 C ATOM 110 OD1 ASP A 7 9.168 35.955 15.836 1.00 0.00 O ATOM 111 OD2 ASP A 7 11.201 37.004 16.059 1.00 0.00 O1- ATOM 0 H ASP A 7 10.804 36.893 18.532 1.00 0.00 H new ATOM 0 HA ASP A 7 9.238 34.593 18.609 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.915 34.919 17.084 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.536 33.990 16.532 1.00 0.00 H new ATOM 116 N LEU A 8 12.083 34.044 20.024 1.00 0.00 N ATOM 117 CA LEU A 8 12.936 33.125 20.744 1.00 0.00 C ATOM 118 C LEU A 8 12.838 33.233 22.259 1.00 0.00 C ATOM 119 O LEU A 8 12.886 32.190 22.912 1.00 0.00 O ATOM 120 CB LEU A 8 14.350 33.529 20.353 1.00 0.00 C ATOM 121 CG LEU A 8 14.789 33.113 18.948 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.187 33.682 18.744 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.911 31.610 18.769 1.00 0.00 C ATOM 0 H LEU A 8 12.276 35.008 20.295 1.00 0.00 H new ATOM 0 HA LEU A 8 12.647 32.105 20.492 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.436 34.612 20.436 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.045 33.099 21.074 1.00 0.00 H new ATOM 0 HG LEU A 8 14.039 33.476 18.245 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.548 33.412 17.752 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.155 34.768 18.836 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.860 33.274 19.498 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.226 31.389 17.749 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.649 31.219 19.469 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.946 31.141 18.960 1.00 0.00 H new HETATM 135 N DGN A 9 12.712 34.440 22.815 1.00 0.00 N HETATM 136 CA DGN A 9 12.602 34.640 24.247 1.00 0.00 C HETATM 137 C DGN A 9 13.912 34.339 24.972 1.00 0.00 C HETATM 138 O DGN A 9 14.896 35.047 24.753 1.00 0.00 O HETATM 139 CB DGN A 9 12.210 36.082 24.498 1.00 0.00 C HETATM 140 CG DGN A 9 10.740 36.367 24.174 1.00 0.00 C HETATM 141 CD DGN A 9 9.676 35.323 24.516 1.00 0.00 C HETATM 142 OE1 DGN A 9 9.537 35.009 25.698 1.00 0.00 O HETATM 143 NE2 DGN A 9 8.894 34.843 23.555 1.00 0.00 N HETATM 0 HE22 DGN A 9 8.183 34.147 23.777 1.00 0.00 H new HETATM 0 HE21 DGN A 9 9.005 35.171 22.596 1.00 0.00 H new HETATM 0 HG3 DGN A 9 10.467 37.291 24.684 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.674 36.562 23.104 1.00 0.00 H new HETATM 0 HB3 DGN A 9 12.401 36.328 25.543 1.00 0.00 H new HETATM 0 HB2 DGN A 9 12.842 36.735 23.896 1.00 0.00 H new HETATM 0 HA DGN A 9 11.850 33.953 24.634 1.00 0.00 H new TER 152 DGN A 9