USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, 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 Single : A 1 ASP N :NH3+ -172:sc= 0 (180deg=-0.0852) USER MOD Single : A 4 THR OG1 : rot 76:sc= 1.17 USER MOD Single : A 7 GLN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.467 20.642 23.186 1.00 0.00 N ATOM 2 CA ASP A 1 35.976 21.797 23.911 1.00 0.00 C ATOM 3 C ASP A 1 35.924 23.029 23.026 1.00 0.00 C ATOM 4 O ASP A 1 35.101 23.900 23.312 1.00 0.00 O ATOM 5 CB ASP A 1 36.899 22.114 25.084 1.00 0.00 C ATOM 6 CG ASP A 1 37.207 20.957 26.020 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.062 20.109 25.689 1.00 0.00 O ATOM 8 OD2 ASP A 1 36.709 20.996 27.166 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.363 19.792 23.776 1.00 0.00 H new ATOM 0 HA ASP A 1 34.972 21.551 24.258 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.840 22.495 24.688 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.450 22.918 25.667 1.00 0.00 H new ATOM 13 N ASP A 2 36.698 23.193 21.952 1.00 0.00 N ATOM 14 CA ASP A 2 36.428 24.168 20.921 1.00 0.00 C ATOM 15 C ASP A 2 35.469 23.536 19.922 1.00 0.00 C ATOM 16 O ASP A 2 35.724 22.522 19.292 1.00 0.00 O ATOM 17 CB ASP A 2 37.817 24.471 20.367 1.00 0.00 C ATOM 18 CG ASP A 2 37.820 25.514 19.268 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.907 26.014 18.912 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.722 25.916 18.818 1.00 0.00 O1- ATOM 0 H ASP A 2 37.538 22.640 21.782 1.00 0.00 H new ATOM 0 HA ASP A 2 35.944 25.092 21.238 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.457 24.812 21.181 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.254 23.550 19.982 1.00 0.00 H new ATOM 25 N PRO A 3 34.270 24.093 19.701 1.00 0.00 N ATOM 26 CA PRO A 3 33.349 23.583 18.711 1.00 0.00 C ATOM 27 C PRO A 3 33.905 23.737 17.301 1.00 0.00 C ATOM 28 O PRO A 3 33.522 22.929 16.461 1.00 0.00 O ATOM 29 CB PRO A 3 32.074 24.356 19.022 1.00 0.00 C ATOM 30 CG PRO A 3 32.631 25.758 19.266 1.00 0.00 C ATOM 31 CD PRO A 3 33.857 25.426 20.110 1.00 0.00 C ATOM 0 HA PRO A 3 33.165 22.509 18.752 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.366 24.333 18.194 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.556 23.961 19.896 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.892 26.268 18.339 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.925 26.399 19.794 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.654 26.151 19.944 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.619 25.453 21.173 1.00 0.00 H new ATOM 39 N THR A 4 34.776 24.716 17.061 1.00 0.00 N ATOM 40 CA THR A 4 35.244 24.941 15.712 1.00 0.00 C ATOM 41 C THR A 4 35.763 23.659 15.083 1.00 0.00 C ATOM 42 O THR A 4 36.742 23.147 15.608 1.00 0.00 O ATOM 43 CB THR A 4 36.213 26.101 15.479 1.00 0.00 C ATOM 44 OG1 THR A 4 35.978 27.076 16.467 1.00 0.00 O ATOM 45 CG2 THR A 4 36.073 26.889 14.181 1.00 0.00 C ATOM 0 H THR A 4 35.158 25.345 17.767 1.00 0.00 H new ATOM 0 HA THR A 4 34.340 25.275 15.203 1.00 0.00 H new ATOM 0 HB THR A 4 37.186 25.610 15.476 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.356 26.776 17.320 1.00 0.00 H new ATOM 0 HG21 THR A 4 36.824 27.679 14.152 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.217 26.220 13.332 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.078 27.332 14.130 1.00 0.00 H new HETATM 53 N DPR A 5 35.174 23.099 14.024 1.00 0.00 N HETATM 54 CA DPR A 5 35.620 21.874 13.396 1.00 0.00 C HETATM 55 CB DPR A 5 34.794 21.685 12.129 1.00 0.00 C HETATM 56 CG DPR A 5 33.553 22.528 12.410 1.00 0.00 C HETATM 57 CD DPR A 5 34.161 23.696 13.166 1.00 0.00 C HETATM 58 C DPR A 5 35.471 20.642 14.284 1.00 0.00 C HETATM 59 O DPR A 5 36.005 19.635 13.848 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.054 22.845 11.494 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.815 21.990 13.006 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.408 24.223 13.752 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.600 24.423 12.483 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.326 22.031 11.243 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.543 20.638 11.962 1.00 0.00 H new HETATM 0 HA DPR A 5 36.686 21.969 13.188 1.00 0.00 H new HETATM 67 N DAR A 6 34.740 20.704 15.399 1.00 0.00 N HETATM 68 CA DAR A 6 34.372 19.598 16.261 1.00 0.00 C HETATM 69 CB DAR A 6 33.290 20.013 17.249 1.00 0.00 C HETATM 70 CG DAR A 6 32.702 18.796 17.967 1.00 0.00 C HETATM 71 CD DAR A 6 31.667 19.097 19.045 1.00 0.00 C HETATM 72 NE DAR A 6 32.268 19.880 20.126 1.00 0.00 N HETATM 73 CZ DAR A 6 31.586 20.864 20.731 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.099 21.513 21.790 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.363 21.234 20.339 1.00 0.00 N HETATM 76 C DAR A 6 35.543 18.998 17.031 1.00 0.00 C HETATM 77 O DAR A 6 35.630 17.794 17.179 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.878 21.987 20.826 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.915 20.763 19.553 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.567 22.259 22.238 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.021 21.260 22.146 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.244 18.145 17.222 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.519 18.236 18.421 1.00 0.00 H new HETATM 0 HE DAR A 6 33.221 19.674 20.424 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.831 19.646 18.612 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.265 18.165 19.443 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.708 20.704 17.981 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.498 20.546 16.723 1.00 0.00 H new HETATM 0 HA DAR A 6 33.998 18.826 15.589 1.00 0.00 H new HETATM 0 H DAR A 6 34.283 21.609 15.508 1.00 0.00 H new ATOM 91 N GLN A 7 36.402 19.921 17.481 1.00 0.00 N ATOM 92 CA GLN A 7 37.701 19.550 17.998 1.00 0.00 C ATOM 93 C GLN A 7 37.709 19.156 19.467 1.00 0.00 C ATOM 94 O GLN A 7 38.693 18.604 19.952 1.00 0.00 O ATOM 95 CB GLN A 7 38.640 20.703 17.660 1.00 0.00 C ATOM 96 CG GLN A 7 39.082 21.005 16.233 1.00 0.00 C ATOM 97 CD GLN A 7 40.023 22.201 16.195 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.240 22.139 16.373 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.519 23.406 15.919 1.00 0.00 N ATOM 0 H GLN A 7 36.211 20.923 17.493 1.00 0.00 H new ATOM 0 HA GLN A 7 38.040 18.628 17.525 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.170 21.610 18.040 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.548 20.547 18.242 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.580 20.132 15.810 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.208 21.205 15.613 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.517 23.516 15.762 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.136 24.217 15.865 1.00 0.00 H new HETATM 108 N DGN A 8 36.564 19.294 20.145 1.00 0.00 N HETATM 109 CA DGN A 8 36.431 18.910 21.541 1.00 0.00 C HETATM 110 C DGN A 8 35.742 20.092 22.217 1.00 0.00 C HETATM 111 O DGN A 8 34.637 20.529 21.891 1.00 0.00 O HETATM 112 CB DGN A 8 35.687 17.586 21.653 1.00 0.00 C HETATM 113 CG DGN A 8 36.632 16.412 21.411 1.00 0.00 C HETATM 114 CD DGN A 8 35.993 15.120 21.905 1.00 0.00 C HETATM 115 OE1 DGN A 8 34.930 15.051 22.526 1.00 0.00 O HETATM 116 NE2 DGN A 8 36.655 13.982 21.735 1.00 0.00 N HETATM 0 HE22 DGN A 8 36.249 13.103 22.057 1.00 0.00 H new HETATM 0 HE21 DGN A 8 37.569 13.986 21.283 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.861 16.331 20.348 1.00 0.00 H new HETATM 0 HG2 DGN A 8 37.576 16.582 21.928 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.237 17.499 22.642 1.00 0.00 H new HETATM 0 HB2 DGN A 8 34.873 17.559 20.929 1.00 0.00 H new HETATM 0 HA DGN A 8 37.382 18.720 22.038 1.00 0.00 H new HETATM 0 H DGN A 8 36.219 20.201 19.831 1.00 0.00 H new TER 125 DGN A 8