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+ -150:sc= -0.0376 (180deg=-0.933) USER MOD Single : A 4 THR OG1 : rot 73:sc= 1.28 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.737 20.442 23.014 1.00 0.00 N ATOM 2 CA ASP A 1 36.304 21.622 23.731 1.00 0.00 C ATOM 3 C ASP A 1 35.938 22.941 23.063 1.00 0.00 C ATOM 4 O ASP A 1 35.349 23.864 23.627 1.00 0.00 O ATOM 5 CB ASP A 1 37.175 21.804 24.961 1.00 0.00 C ATOM 6 CG ASP A 1 37.591 20.559 25.738 1.00 0.00 C ATOM 7 OD1 ASP A 1 36.724 19.924 26.368 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.787 20.218 25.806 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.449 19.592 23.539 1.00 0.00 H new ATOM 0 HA ASP A 1 35.270 21.343 23.933 1.00 0.00 H new ATOM 0 HB2 ASP A 1 38.082 22.323 24.653 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.647 22.465 25.648 1.00 0.00 H new ATOM 13 N ASP A 2 36.210 22.977 21.753 1.00 0.00 N ATOM 14 CA ASP A 2 35.965 24.090 20.853 1.00 0.00 C ATOM 15 C ASP A 2 34.900 23.659 19.868 1.00 0.00 C ATOM 16 O ASP A 2 35.016 22.556 19.320 1.00 0.00 O ATOM 17 CB ASP A 2 37.279 24.558 20.238 1.00 0.00 C ATOM 18 CG ASP A 2 37.313 26.011 19.779 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.082 26.805 20.365 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.576 26.328 18.820 1.00 0.00 O1- ATOM 0 H ASP A 2 36.631 22.181 21.274 1.00 0.00 H new ATOM 0 HA ASP A 2 35.578 24.970 21.367 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.074 24.408 20.968 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.506 23.921 19.383 1.00 0.00 H new ATOM 25 N PRO A 3 33.882 24.475 19.594 1.00 0.00 N ATOM 26 CA PRO A 3 32.929 24.251 18.530 1.00 0.00 C ATOM 27 C PRO A 3 33.553 24.195 17.146 1.00 0.00 C ATOM 28 O PRO A 3 33.040 23.481 16.273 1.00 0.00 O ATOM 29 CB PRO A 3 31.871 25.342 18.661 1.00 0.00 C ATOM 30 CG PRO A 3 32.575 26.429 19.471 1.00 0.00 C ATOM 31 CD PRO A 3 33.632 25.713 20.316 1.00 0.00 C ATOM 0 HA PRO A 3 32.483 23.262 18.636 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.553 25.711 17.686 1.00 0.00 H new ATOM 0 HB3 PRO A 3 30.979 24.977 19.170 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.036 27.167 18.815 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.867 26.963 20.104 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.539 26.310 20.410 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.271 25.520 21.326 1.00 0.00 H new ATOM 39 N THR A 4 34.750 24.732 16.925 1.00 0.00 N ATOM 40 CA THR A 4 35.480 24.858 15.675 1.00 0.00 C ATOM 41 C THR A 4 35.855 23.455 15.228 1.00 0.00 C ATOM 42 O THR A 4 36.694 22.834 15.876 1.00 0.00 O ATOM 43 CB THR A 4 36.765 25.672 15.742 1.00 0.00 C ATOM 44 OG1 THR A 4 36.510 26.954 16.248 1.00 0.00 O ATOM 45 CG2 THR A 4 37.307 25.792 14.321 1.00 0.00 C ATOM 0 H THR A 4 35.283 25.129 17.699 1.00 0.00 H new ATOM 0 HA THR A 4 34.820 25.391 14.991 1.00 0.00 H new ATOM 0 HB THR A 4 37.483 25.181 16.399 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.336 26.897 17.211 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.230 26.371 14.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.507 24.797 13.923 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.571 26.293 13.692 1.00 0.00 H new HETATM 53 N DPR A 5 35.340 23.000 14.078 1.00 0.00 N HETATM 54 CA DPR A 5 35.748 21.713 13.543 1.00 0.00 C HETATM 55 CB DPR A 5 35.261 21.704 12.091 1.00 0.00 C HETATM 56 CG DPR A 5 34.036 22.585 12.239 1.00 0.00 C HETATM 57 CD DPR A 5 34.359 23.672 13.254 1.00 0.00 C HETATM 58 C DPR A 5 35.284 20.569 14.422 1.00 0.00 C HETATM 59 O DPR A 5 35.699 19.461 14.079 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.766 23.027 11.280 1.00 0.00 H new HETATM 0 HG2 DPR A 5 33.181 21.996 12.570 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.482 23.977 13.824 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.761 24.569 12.783 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.995 22.118 11.399 1.00 0.00 H new HETATM 0 HB2 DPR A 5 35.018 20.703 11.736 1.00 0.00 H new HETATM 0 HA DPR A 5 36.828 21.563 13.543 1.00 0.00 H new HETATM 67 N DAR A 6 34.531 20.740 15.510 1.00 0.00 N HETATM 68 CA DAR A 6 34.255 19.674 16.455 1.00 0.00 C HETATM 69 CB DAR A 6 33.194 20.075 17.473 1.00 0.00 C HETATM 70 CG DAR A 6 32.657 19.032 18.441 1.00 0.00 C HETATM 71 CD DAR A 6 31.678 19.587 19.470 1.00 0.00 C HETATM 72 NE DAR A 6 32.364 20.442 20.438 1.00 0.00 N HETATM 73 CZ DAR A 6 32.036 21.552 21.103 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.791 22.011 22.112 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.917 22.250 20.856 1.00 0.00 N HETATM 76 C DAR A 6 35.513 19.187 17.158 1.00 0.00 C HETATM 77 O DAR A 6 35.624 17.978 17.376 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.712 23.093 21.393 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.271 21.938 20.131 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.520 22.862 22.606 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.636 21.510 22.386 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.163 18.244 17.873 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.495 18.571 18.964 1.00 0.00 H new HETATM 0 HE DAR A 6 33.306 20.117 20.654 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.898 20.157 18.965 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.186 18.765 19.990 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.603 20.893 18.067 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.345 20.476 16.920 1.00 0.00 H new HETATM 0 HA DAR A 6 33.862 18.844 15.868 1.00 0.00 H new HETATM 0 H DAR A 6 34.033 21.627 15.582 1.00 0.00 H new ATOM 91 N GLN A 7 36.435 20.067 17.573 1.00 0.00 N ATOM 92 CA GLN A 7 37.727 19.698 18.097 1.00 0.00 C ATOM 93 C GLN A 7 37.612 19.725 19.613 1.00 0.00 C ATOM 94 O GLN A 7 38.008 20.658 20.314 1.00 0.00 O ATOM 95 CB GLN A 7 38.750 20.657 17.501 1.00 0.00 C ATOM 96 CG GLN A 7 39.102 20.093 16.127 1.00 0.00 C ATOM 97 CD GLN A 7 40.005 20.984 15.290 1.00 0.00 C ATOM 98 OE1 GLN A 7 40.666 21.951 15.663 1.00 0.00 O ATOM 99 NE2 GLN A 7 40.048 20.765 13.969 1.00 0.00 N ATOM 0 H GLN A 7 36.285 21.076 17.547 1.00 0.00 H new ATOM 0 HA GLN A 7 38.060 18.696 17.828 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.339 21.663 17.417 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.635 20.726 18.133 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.589 19.127 16.259 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.179 19.913 15.576 1.00 0.00 H new ATOM 0 HE21 GLN A 7 39.531 19.985 13.564 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.598 21.379 13.368 1.00 0.00 H new HETATM 108 N DGN A 8 37.006 18.671 20.146 1.00 0.00 N HETATM 109 CA DGN A 8 36.711 18.515 21.566 1.00 0.00 C HETATM 110 C DGN A 8 36.017 19.739 22.142 1.00 0.00 C HETATM 111 O DGN A 8 34.924 20.121 21.716 1.00 0.00 O HETATM 112 CB DGN A 8 35.890 17.242 21.721 1.00 0.00 C HETATM 113 CG DGN A 8 35.536 16.866 23.162 1.00 0.00 C HETATM 114 CD DGN A 8 35.152 15.394 23.297 1.00 0.00 C HETATM 115 OE1 DGN A 8 34.350 14.827 22.557 1.00 0.00 O HETATM 116 NE2 DGN A 8 35.741 14.696 24.277 1.00 0.00 N HETATM 0 HE22 DGN A 8 35.516 13.709 24.406 1.00 0.00 H new HETATM 0 HE21 DGN A 8 36.414 15.151 24.894 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.386 17.079 23.810 1.00 0.00 H new HETATM 0 HG2 DGN A 8 34.710 17.488 23.505 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.966 17.354 21.154 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.442 16.416 21.272 1.00 0.00 H new HETATM 0 HA DGN A 8 37.634 18.427 22.139 1.00 0.00 H new TER 125 DGN A 8