USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, 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 H2 : A 6 DGL N : A 5 ARG C :(H bumps) 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= -0.772 K(o=-0.77,f=-2.4!) USER MOD Single : A 8 GLN : amide:sc= 0.102 X(o=0.1,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.982 38.020 24.559 1.00 0.00 N HETATM 2 CA DAR A 1 23.141 38.906 23.778 1.00 0.00 C HETATM 3 CB DAR A 1 23.068 38.503 22.309 1.00 0.00 C HETATM 4 CG DAR A 1 21.865 39.111 21.595 1.00 0.00 C HETATM 5 CD DAR A 1 21.717 38.724 20.122 1.00 0.00 C HETATM 6 NE DAR A 1 22.784 39.255 19.261 1.00 0.00 N HETATM 7 CZ DAR A 1 22.642 39.503 17.960 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.559 40.161 17.234 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.560 39.048 17.318 1.00 0.00 N HETATM 10 C DAR A 1 23.630 40.349 23.931 1.00 0.00 C HETATM 11 O DAR A 1 22.794 41.235 23.802 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.443 39.233 16.322 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.852 38.516 17.825 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.401 40.325 16.240 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.414 40.497 17.676 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.960 38.814 22.125 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.933 40.197 21.664 1.00 0.00 H new HETATM 0 HE DAR A 1 23.691 39.446 19.687 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.704 37.637 20.041 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.755 39.083 19.756 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.982 38.816 21.804 1.00 0.00 H new HETATM 0 HB2 DAR A 1 23.019 37.417 22.236 1.00 0.00 H new HETATM 0 HA DAR A 1 22.125 38.826 24.165 1.00 0.00 H new HETATM 0 H DAR A 1 24.446 37.230 24.110 1.00 0.00 H new ATOM 25 N GLN A 2 24.846 40.613 24.394 1.00 0.00 N ATOM 26 CA GLN A 2 25.369 41.855 24.937 1.00 0.00 C ATOM 27 C GLN A 2 26.853 42.012 24.604 1.00 0.00 C ATOM 28 O GLN A 2 27.626 41.064 24.710 1.00 0.00 O ATOM 29 CB GLN A 2 25.203 41.988 26.444 1.00 0.00 C ATOM 30 CG GLN A 2 23.760 42.152 26.914 1.00 0.00 C ATOM 31 CD GLN A 2 22.994 43.222 26.142 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.637 44.175 25.710 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.655 43.144 26.155 1.00 0.00 N ATOM 0 H GLN A 2 25.561 39.886 24.397 1.00 0.00 H new ATOM 0 HA GLN A 2 24.777 42.640 24.466 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.629 41.106 26.922 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.782 42.846 26.785 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.241 41.199 26.813 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.757 42.406 27.974 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.196 42.315 26.533 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.096 43.914 25.787 1.00 0.00 H new HETATM 42 N DPR A 3 27.346 43.180 24.170 1.00 0.00 N HETATM 43 CA DPR A 3 28.761 43.457 24.301 1.00 0.00 C HETATM 44 CB DPR A 3 28.819 44.972 24.158 1.00 0.00 C HETATM 45 CG DPR A 3 27.714 45.264 23.138 1.00 0.00 C HETATM 46 CD DPR A 3 26.634 44.354 23.721 1.00 0.00 C HETATM 47 C DPR A 3 29.697 42.790 23.298 1.00 0.00 C HETATM 48 O DPR A 3 30.876 42.569 23.584 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.420 46.313 23.119 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.994 44.993 22.120 1.00 0.00 H new HETATM 0 HD3 DPR A 3 25.884 44.100 22.972 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.110 44.839 24.545 1.00 0.00 H new HETATM 0 HB3 DPR A 3 28.635 45.474 25.108 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.794 45.307 23.804 1.00 0.00 H new HETATM 0 HA DPR A 3 29.125 43.047 25.243 1.00 0.00 H new HETATM 56 N DGN A 4 29.214 42.252 22.179 1.00 0.00 N HETATM 57 CA DGN A 4 30.100 41.536 21.279 1.00 0.00 C HETATM 58 C DGN A 4 30.347 40.095 21.724 1.00 0.00 C HETATM 59 O DGN A 4 30.966 39.337 20.975 1.00 0.00 O HETATM 60 CB DGN A 4 29.579 41.615 19.850 1.00 0.00 C HETATM 61 CG DGN A 4 29.897 42.868 19.039 1.00 0.00 C HETATM 62 CD DGN A 4 29.150 44.111 19.498 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.722 45.152 19.804 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.812 44.074 19.439 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.266 44.883 19.736 1.00 0.00 H new HETATM 0 HE21 DGN A 4 27.340 43.237 19.097 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.969 43.060 19.093 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.659 42.680 17.992 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.970 40.756 19.304 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.495 41.505 19.883 1.00 0.00 H new HETATM 0 HA DGN A 4 31.073 42.026 21.312 1.00 0.00 H new ATOM 73 N ARG A 5 29.907 39.647 22.897 1.00 0.00 N ATOM 74 CA ARG A 5 30.030 38.253 23.282 1.00 0.00 C ATOM 75 C ARG A 5 28.652 37.624 23.216 1.00 0.00 C ATOM 76 O ARG A 5 27.717 37.858 23.990 1.00 0.00 O ATOM 77 CB ARG A 5 30.534 38.258 24.722 1.00 0.00 C ATOM 78 CG ARG A 5 32.029 38.527 24.580 1.00 0.00 C ATOM 79 CD ARG A 5 32.755 38.188 25.873 1.00 0.00 C ATOM 80 NE ARG A 5 34.220 38.179 25.781 1.00 0.00 N ATOM 81 CZ ARG A 5 35.073 39.049 26.358 1.00 0.00 C ATOM 82 NH1 ARG A 5 36.370 38.748 26.463 1.00 0.00 N ATOM 83 NH2 ARG A 5 34.668 40.175 26.955 1.00 0.00 N ATOM 0 H ARG A 5 29.460 40.238 23.598 1.00 0.00 H new ATOM 0 HA ARG A 5 30.706 37.694 22.635 1.00 0.00 H new ATOM 0 HB2 ARG A 5 30.043 39.029 25.316 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.344 37.305 25.216 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.435 37.933 23.761 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.194 39.574 24.327 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.459 38.907 26.637 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.422 37.207 26.212 1.00 0.00 H new ATOM 0 HE ARG A 5 34.637 37.435 25.221 1.00 0.00 H new ATOM 0 HH11 ARG A 5 36.717 37.858 26.106 1.00 0.00 H new ATOM 0 HH12 ARG A 5 37.013 39.408 26.900 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.675 40.406 26.987 1.00 0.00 H new ATOM 0 HH22 ARG A 5 35.352 40.802 27.378 1.00 0.00 H new HETATM 97 N DGL A 6 28.443 36.798 22.185 1.00 0.00 N HETATM 98 CA DGL A 6 27.237 36.143 21.725 1.00 0.00 C HETATM 99 C DGL A 6 26.282 35.605 22.794 1.00 0.00 C HETATM 100 O DGL A 6 25.132 36.019 22.879 1.00 0.00 O HETATM 101 CB DGL A 6 26.566 36.891 20.576 1.00 0.00 C HETATM 102 CG DGL A 6 26.882 38.383 20.496 1.00 0.00 C HETATM 103 CD DGL A 6 26.251 39.141 19.338 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.396 40.043 19.500 1.00 0.00 O HETATM 105 OE2 DGL A 6 26.610 38.754 18.210 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.563 38.851 21.427 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.964 38.501 20.434 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.862 36.423 19.637 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.487 36.769 20.666 1.00 0.00 H new HETATM 0 HA DGL A 6 27.602 35.205 21.307 1.00 0.00 H new ATOM 112 N PRO A 7 26.699 34.737 23.714 1.00 0.00 N ATOM 113 CA PRO A 7 25.890 34.135 24.747 1.00 0.00 C ATOM 114 C PRO A 7 25.332 35.096 25.779 1.00 0.00 C ATOM 115 O PRO A 7 24.423 34.767 26.546 1.00 0.00 O ATOM 116 CB PRO A 7 26.739 33.067 25.418 1.00 0.00 C ATOM 117 CG PRO A 7 27.743 32.695 24.320 1.00 0.00 C ATOM 118 CD PRO A 7 27.974 34.040 23.647 1.00 0.00 C ATOM 0 HA PRO A 7 25.002 33.723 24.267 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.237 33.447 26.310 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.141 32.210 25.727 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.663 32.279 24.730 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.339 31.955 23.629 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.756 34.604 24.156 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.296 33.911 22.614 1.00 0.00 H new ATOM 126 N GLN A 8 25.849 36.323 25.897 1.00 0.00 N ATOM 127 CA GLN A 8 25.143 37.324 26.672 1.00 0.00 C ATOM 128 C GLN A 8 24.034 38.022 25.892 1.00 0.00 C ATOM 129 O GLN A 8 23.305 38.751 26.576 1.00 0.00 O ATOM 130 CB GLN A 8 26.200 38.372 27.035 1.00 0.00 C ATOM 131 CG GLN A 8 27.539 37.850 27.553 1.00 0.00 C ATOM 132 CD GLN A 8 28.391 38.907 28.239 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.840 38.702 29.359 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.568 40.087 27.636 1.00 0.00 N ATOM 0 H GLN A 8 26.726 36.632 25.477 1.00 0.00 H new ATOM 0 HA GLN A 8 24.667 36.846 27.528 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.392 38.981 26.152 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.777 39.033 27.792 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.353 37.036 28.254 1.00 0.00 H new ATOM 0 HG3 GLN A 8 28.101 37.430 26.719 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.189 40.245 26.702 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.083 40.830 28.110 1.00 0.00 H new TER 143 GLN A 8