USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 hydrogens (34 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 DAR H2 : A 1 DAR N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DGN H2 : A 4 DGN N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 4 DGN H : A 4 DGN N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 6 DGL HE2 : A 6 DGL OE2 : A 6 DGL CD :(short bond) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 ARG C :(H bumps) USER MOD Single : A 2 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.62) USER MOD Single : A 8 GLN : amide:sc= -0.617 K(o=-0.62,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.201 38.132 24.700 1.00 0.00 N HETATM 2 CA DAR A 1 23.380 39.013 23.896 1.00 0.00 C HETATM 3 CB DAR A 1 23.204 38.429 22.495 1.00 0.00 C HETATM 4 CG DAR A 1 22.051 38.984 21.673 1.00 0.00 C HETATM 5 CD DAR A 1 21.665 38.079 20.513 1.00 0.00 C HETATM 6 NE DAR A 1 22.828 37.814 19.656 1.00 0.00 N HETATM 7 CZ DAR A 1 22.904 36.760 18.829 1.00 0.00 C HETATM 8 NH1 DAR A 1 24.030 36.557 18.151 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.920 35.875 18.581 1.00 0.00 N HETATM 10 C DAR A 1 23.795 40.473 23.934 1.00 0.00 C HETATM 11 O DAR A 1 23.028 41.286 23.430 1.00 0.00 O HETATM 0 HH22 DAR A 1 22.079 35.104 17.932 1.00 0.00 H new HETATM 0 HH21 DAR A 1 21.016 35.975 19.042 1.00 0.00 H new HETATM 0 HH12 DAR A 1 24.107 35.761 17.517 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.816 37.197 18.265 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.185 39.127 22.320 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.326 39.965 21.286 1.00 0.00 H new HETATM 0 HE DAR A 1 23.615 38.462 19.691 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.266 37.139 20.895 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.874 38.547 19.927 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.128 38.589 21.939 1.00 0.00 H new HETATM 0 HB2 DAR A 1 23.070 37.351 22.588 1.00 0.00 H new HETATM 0 HA DAR A 1 22.392 39.053 24.355 1.00 0.00 H new HETATM 0 H DAR A 1 24.564 37.267 24.300 1.00 0.00 H new ATOM 25 N GLN A 2 24.977 40.822 24.451 1.00 0.00 N ATOM 26 CA GLN A 2 25.466 42.135 24.842 1.00 0.00 C ATOM 27 C GLN A 2 26.955 42.242 24.558 1.00 0.00 C ATOM 28 O GLN A 2 27.653 41.284 24.864 1.00 0.00 O ATOM 29 CB GLN A 2 25.152 42.434 26.304 1.00 0.00 C ATOM 30 CG GLN A 2 23.671 42.494 26.688 1.00 0.00 C ATOM 31 CD GLN A 2 22.880 43.491 25.863 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.337 44.467 25.276 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.561 43.274 25.812 1.00 0.00 N ATOM 0 H GLN A 2 25.686 40.109 24.622 1.00 0.00 H new ATOM 0 HA GLN A 2 24.948 42.887 24.247 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.633 41.673 26.918 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.610 43.389 26.563 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.231 41.504 26.569 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.586 42.756 27.743 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.158 42.469 26.292 1.00 0.00 H new ATOM 0 HE22 GLN A 2 20.959 43.913 25.293 1.00 0.00 H new HETATM 42 N DPR A 3 27.451 43.339 23.985 1.00 0.00 N HETATM 43 CA DPR A 3 28.834 43.717 24.240 1.00 0.00 C HETATM 44 CB DPR A 3 28.939 45.188 23.846 1.00 0.00 C HETATM 45 CG DPR A 3 27.743 45.391 22.918 1.00 0.00 C HETATM 46 CD DPR A 3 26.687 44.508 23.592 1.00 0.00 C HETATM 47 C DPR A 3 29.686 42.823 23.348 1.00 0.00 C HETATM 48 O DPR A 3 30.850 42.689 23.718 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.434 46.435 22.868 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.955 45.072 21.898 1.00 0.00 H new HETATM 0 HD3 DPR A 3 25.878 44.252 22.908 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.234 45.003 24.451 1.00 0.00 H new HETATM 0 HB3 DPR A 3 28.888 45.842 24.717 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.881 45.403 23.341 1.00 0.00 H new HETATM 0 HA DPR A 3 29.160 43.598 25.273 1.00 0.00 H new HETATM 56 N DGN A 4 29.167 42.340 22.213 1.00 0.00 N HETATM 57 CA DGN A 4 29.913 41.513 21.281 1.00 0.00 C HETATM 58 C DGN A 4 30.052 40.072 21.722 1.00 0.00 C HETATM 59 O DGN A 4 30.823 39.347 21.095 1.00 0.00 O HETATM 60 CB DGN A 4 29.174 41.544 19.953 1.00 0.00 C HETATM 61 CG DGN A 4 29.137 42.950 19.352 1.00 0.00 C HETATM 62 CD DGN A 4 28.586 42.880 17.938 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.104 42.235 17.029 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.427 43.458 17.622 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.072 43.401 16.667 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.895 43.957 18.335 1.00 0.00 H new HETATM 0 HG3 DGN A 4 28.515 43.603 19.964 1.00 0.00 H new HETATM 0 HG2 DGN A 4 30.139 43.380 19.343 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.658 40.863 19.253 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.155 41.184 20.096 1.00 0.00 H new HETATM 0 HA DGN A 4 30.924 41.916 21.215 1.00 0.00 H new ATOM 73 N ARG A 5 29.439 39.689 22.846 1.00 0.00 N ATOM 74 CA ARG A 5 29.634 38.414 23.507 1.00 0.00 C ATOM 75 C ARG A 5 28.416 37.515 23.325 1.00 0.00 C ATOM 76 O ARG A 5 27.336 37.861 23.790 1.00 0.00 O ATOM 77 CB ARG A 5 29.941 38.589 24.991 1.00 0.00 C ATOM 78 CG ARG A 5 31.124 39.501 25.311 1.00 0.00 C ATOM 79 CD ARG A 5 32.444 38.901 24.851 1.00 0.00 C ATOM 80 NE ARG A 5 33.669 39.442 25.441 1.00 0.00 N ATOM 81 CZ ARG A 5 34.656 40.051 24.774 1.00 0.00 C ATOM 82 NH1 ARG A 5 35.522 40.717 25.550 1.00 0.00 N ATOM 83 NH2 ARG A 5 34.752 40.172 23.447 1.00 0.00 N ATOM 0 H ARG A 5 28.770 40.287 23.331 1.00 0.00 H new ATOM 0 HA ARG A 5 30.496 37.938 23.039 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.054 38.986 25.484 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.133 37.607 25.423 1.00 0.00 H new ATOM 0 HG2 ARG A 5 30.977 40.468 24.830 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.162 39.682 26.385 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.417 37.830 25.053 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.510 39.019 23.769 1.00 0.00 H new ATOM 0 HE ARG A 5 33.780 39.346 26.450 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.395 40.728 26.562 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.308 41.212 25.129 1.00 0.00 H new ATOM 0 HH21 ARG A 5 34.028 39.779 22.845 1.00 0.00 H new ATOM 0 HH22 ARG A 5 35.549 40.658 23.036 1.00 0.00 H new HETATM 97 N DGL A 6 28.524 36.564 22.392 1.00 0.00 N HETATM 98 CA DGL A 6 27.430 35.853 21.769 1.00 0.00 C HETATM 99 C DGL A 6 26.326 35.364 22.701 1.00 0.00 C HETATM 100 O DGL A 6 25.243 35.931 22.676 1.00 0.00 O HETATM 101 CB DGL A 6 26.932 36.539 20.506 1.00 0.00 C HETATM 102 CG DGL A 6 26.732 38.041 20.683 1.00 0.00 C HETATM 103 CD DGL A 6 25.953 38.747 19.579 1.00 0.00 C HETATM 104 OE1 DGL A 6 26.156 38.463 18.379 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.165 39.689 19.778 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.217 38.210 21.629 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.712 38.511 20.766 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.645 36.365 19.700 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.989 36.086 20.201 1.00 0.00 H new HETATM 0 HA DGL A 6 27.876 34.911 21.449 1.00 0.00 H new HETATM 0 H2 DGL A 6 29.293 36.916 21.822 1.00 0.00 H new ATOM 112 N PRO A 7 26.616 34.315 23.481 1.00 0.00 N ATOM 113 CA PRO A 7 25.717 33.885 24.535 1.00 0.00 C ATOM 114 C PRO A 7 25.095 34.969 25.399 1.00 0.00 C ATOM 115 O PRO A 7 23.945 34.770 25.792 1.00 0.00 O ATOM 116 CB PRO A 7 26.490 32.901 25.405 1.00 0.00 C ATOM 117 CG PRO A 7 27.451 32.289 24.387 1.00 0.00 C ATOM 118 CD PRO A 7 27.786 33.460 23.469 1.00 0.00 C ATOM 0 HA PRO A 7 24.852 33.446 24.037 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.017 33.399 26.219 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.839 32.153 25.857 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.343 31.887 24.868 1.00 0.00 H new ATOM 0 HG3 PRO A 7 26.987 31.469 23.839 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.666 33.996 23.824 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.008 33.115 22.459 1.00 0.00 H new ATOM 126 N GLN A 8 25.794 36.039 25.767 1.00 0.00 N ATOM 127 CA GLN A 8 25.296 37.081 26.649 1.00 0.00 C ATOM 128 C GLN A 8 24.284 38.027 26.028 1.00 0.00 C ATOM 129 O GLN A 8 23.621 38.846 26.661 1.00 0.00 O ATOM 130 CB GLN A 8 26.515 37.914 27.040 1.00 0.00 C ATOM 131 CG GLN A 8 26.290 38.925 28.165 1.00 0.00 C ATOM 132 CD GLN A 8 27.527 39.656 28.673 1.00 0.00 C ATOM 133 OE1 GLN A 8 27.817 39.785 29.861 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.382 40.131 27.766 1.00 0.00 N ATOM 0 H GLN A 8 26.749 36.206 25.449 1.00 0.00 H new ATOM 0 HA GLN A 8 24.781 36.590 27.475 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.315 37.237 27.339 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.864 38.451 26.158 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.572 39.668 27.819 1.00 0.00 H new ATOM 0 HG3 GLN A 8 25.831 38.405 29.006 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.173 40.041 26.772 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.245 40.584 28.067 1.00 0.00 H new TER 143 GLN A 8