USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 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 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=-0.00734 K(o=-0.0073,f=-3.8!) USER MOD Single : A 6 DGL OE2 : rot -140:sc= 0.161 USER MOD Single : A 8 GLN : amide:sc= 0.0271 X(o=0.027,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.002 38.219 24.564 1.00 0.00 N HETATM 2 CA DAR A 1 23.116 39.198 23.982 1.00 0.00 C HETATM 3 CB DAR A 1 22.760 38.926 22.522 1.00 0.00 C HETATM 4 CG DAR A 1 21.373 39.448 22.141 1.00 0.00 C HETATM 5 CD DAR A 1 20.887 39.008 20.764 1.00 0.00 C HETATM 6 NE DAR A 1 21.818 39.492 19.749 1.00 0.00 N HETATM 7 CZ DAR A 1 21.669 40.266 18.667 1.00 0.00 C HETATM 8 NH1 DAR A 1 22.671 40.421 17.790 1.00 0.00 N HETATM 9 NH2 DAR A 1 20.477 40.800 18.352 1.00 0.00 N HETATM 10 C DAR A 1 23.562 40.632 24.201 1.00 0.00 C HETATM 11 O DAR A 1 22.735 41.523 24.032 1.00 0.00 O HETATM 0 HH22 DAR A 1 20.384 41.387 17.523 1.00 0.00 H new HETATM 0 HH21 DAR A 1 19.665 40.618 18.942 1.00 0.00 H new HETATM 0 HH12 DAR A 1 22.544 41.014 16.970 1.00 0.00 H new HETATM 0 HH11 DAR A 1 23.561 39.946 17.943 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.655 39.114 22.890 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.386 40.537 22.176 1.00 0.00 H new HETATM 0 HE DAR A 1 22.777 39.176 19.894 1.00 0.00 H new HETATM 0 HD3 DAR A 1 20.816 37.921 20.721 1.00 0.00 H new HETATM 0 HD2 DAR A 1 19.888 39.401 20.575 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.507 39.390 21.878 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.802 37.853 22.337 1.00 0.00 H new HETATM 0 HA DAR A 1 22.189 39.077 24.543 1.00 0.00 H new HETATM 0 H DAR A 1 24.332 37.433 24.004 1.00 0.00 H new ATOM 25 N GLN A 2 24.828 40.830 24.607 1.00 0.00 N ATOM 26 CA GLN A 2 25.421 42.110 24.934 1.00 0.00 C ATOM 27 C GLN A 2 26.888 42.268 24.548 1.00 0.00 C ATOM 28 O GLN A 2 27.532 41.231 24.445 1.00 0.00 O ATOM 29 CB GLN A 2 25.305 42.395 26.427 1.00 0.00 C ATOM 30 CG GLN A 2 23.910 42.350 27.056 1.00 0.00 C ATOM 31 CD GLN A 2 23.098 43.511 26.505 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.533 44.454 25.842 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.810 43.554 26.850 1.00 0.00 N ATOM 0 H GLN A 2 25.485 40.057 24.717 1.00 0.00 H new ATOM 0 HA GLN A 2 24.851 42.820 24.335 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.934 41.678 26.955 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.724 43.384 26.613 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.421 41.403 26.827 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.981 42.418 28.142 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.404 42.796 27.399 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.232 44.344 26.565 1.00 0.00 H new HETATM 42 N DPR A 3 27.407 43.452 24.234 1.00 0.00 N HETATM 43 CA DPR A 3 28.830 43.736 24.248 1.00 0.00 C HETATM 44 CB DPR A 3 28.948 45.210 23.872 1.00 0.00 C HETATM 45 CG DPR A 3 27.595 45.835 24.238 1.00 0.00 C HETATM 46 CD DPR A 3 26.623 44.666 24.173 1.00 0.00 C HETATM 47 C DPR A 3 29.767 42.849 23.448 1.00 0.00 C HETATM 48 O DPR A 3 30.916 42.677 23.860 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.617 46.282 25.232 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.318 46.625 23.540 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.040 44.701 23.253 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.915 44.708 25.001 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.762 45.690 24.415 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.161 45.328 22.810 1.00 0.00 H new HETATM 0 HA DPR A 3 29.195 43.499 25.247 1.00 0.00 H new HETATM 56 N DGN A 4 29.319 42.370 22.292 1.00 0.00 N HETATM 57 CA DGN A 4 30.171 41.559 21.441 1.00 0.00 C HETATM 58 C DGN A 4 30.514 40.203 22.022 1.00 0.00 C HETATM 59 O DGN A 4 31.687 39.823 21.936 1.00 0.00 O HETATM 60 CB DGN A 4 29.579 41.485 20.037 1.00 0.00 C HETATM 61 CG DGN A 4 29.617 42.784 19.244 1.00 0.00 C HETATM 62 CD DGN A 4 28.907 44.000 19.845 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.535 45.039 20.006 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.613 43.906 20.158 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.126 44.707 20.559 1.00 0.00 H new HETATM 0 HE21 DGN A 4 27.111 43.033 19.996 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.662 43.050 19.084 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.183 42.592 18.263 1.00 0.00 H new HETATM 0 HB3 DGN A 4 30.115 40.720 19.475 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.543 41.157 20.115 1.00 0.00 H new HETATM 0 HA DGN A 4 31.139 42.057 21.377 1.00 0.00 H new ATOM 73 N ARG A 5 29.483 39.649 22.676 1.00 0.00 N ATOM 74 CA ARG A 5 29.549 38.335 23.290 1.00 0.00 C ATOM 75 C ARG A 5 28.273 37.543 23.011 1.00 0.00 C ATOM 76 O ARG A 5 27.224 37.772 23.606 1.00 0.00 O ATOM 77 CB ARG A 5 29.907 38.404 24.766 1.00 0.00 C ATOM 78 CG ARG A 5 31.361 38.843 24.894 1.00 0.00 C ATOM 79 CD ARG A 5 31.932 38.524 26.272 1.00 0.00 C ATOM 80 NE ARG A 5 33.161 39.225 26.628 1.00 0.00 N ATOM 81 CZ ARG A 5 34.257 39.345 25.876 1.00 0.00 C ATOM 82 NH1 ARG A 5 35.146 40.204 26.406 1.00 0.00 N ATOM 83 NH2 ARG A 5 34.457 38.747 24.696 1.00 0.00 N ATOM 0 H ARG A 5 28.580 40.110 22.789 1.00 0.00 H new ATOM 0 HA ARG A 5 30.369 37.786 22.826 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.253 39.107 25.281 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.763 37.431 25.236 1.00 0.00 H new ATOM 0 HG2 ARG A 5 31.959 38.347 24.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.434 39.915 24.710 1.00 0.00 H new ATOM 0 HD2 ARG A 5 31.174 38.755 27.021 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.119 37.452 26.328 1.00 0.00 H new ATOM 0 HE ARG A 5 33.185 39.669 27.546 1.00 0.00 H new ATOM 0 HH11 ARG A 5 34.938 40.674 27.287 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.028 40.385 25.927 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.737 38.141 24.303 1.00 0.00 H new ATOM 0 HH22 ARG A 5 35.329 38.897 24.189 1.00 0.00 H new HETATM 97 N DGL A 6 28.327 36.584 22.080 1.00 0.00 N HETATM 98 CA DGL A 6 27.286 35.684 21.610 1.00 0.00 C HETATM 99 C DGL A 6 26.378 35.055 22.662 1.00 0.00 C HETATM 100 O DGL A 6 25.165 35.181 22.542 1.00 0.00 O HETATM 101 CB DGL A 6 26.507 36.328 20.469 1.00 0.00 C HETATM 102 CG DGL A 6 26.180 37.813 20.524 1.00 0.00 C HETATM 103 CD DGL A 6 25.133 38.337 19.548 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.175 39.484 19.040 1.00 0.00 O HETATM 105 OE2 DGL A 6 24.142 37.603 19.337 1.00 0.00 O HETATM 0 HG3 DGL A 6 25.845 38.047 21.535 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.103 38.368 20.357 1.00 0.00 H new HETATM 0 HE2 DGL A 6 23.909 37.634 18.386 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.068 36.152 19.551 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.564 35.790 20.374 1.00 0.00 H new HETATM 0 HA DGL A 6 27.827 34.812 21.244 1.00 0.00 H new ATOM 112 N PRO A 7 26.882 34.319 23.651 1.00 0.00 N ATOM 113 CA PRO A 7 26.106 33.837 24.781 1.00 0.00 C ATOM 114 C PRO A 7 25.287 34.818 25.597 1.00 0.00 C ATOM 115 O PRO A 7 24.260 34.479 26.182 1.00 0.00 O ATOM 116 CB PRO A 7 27.118 33.180 25.721 1.00 0.00 C ATOM 117 CG PRO A 7 28.114 32.568 24.741 1.00 0.00 C ATOM 118 CD PRO A 7 28.170 33.652 23.669 1.00 0.00 C ATOM 0 HA PRO A 7 25.341 33.196 24.343 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.591 33.906 26.383 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.654 32.425 26.356 1.00 0.00 H new ATOM 0 HG2 PRO A 7 29.087 32.390 25.199 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.769 31.613 24.344 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.967 34.364 23.886 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.389 33.216 22.694 1.00 0.00 H new ATOM 126 N GLN A 8 25.723 36.079 25.606 1.00 0.00 N ATOM 127 CA GLN A 8 25.191 37.150 26.433 1.00 0.00 C ATOM 128 C GLN A 8 24.101 38.059 25.890 1.00 0.00 C ATOM 129 O GLN A 8 23.382 38.702 26.643 1.00 0.00 O ATOM 130 CB GLN A 8 26.434 37.994 26.706 1.00 0.00 C ATOM 131 CG GLN A 8 26.288 38.968 27.869 1.00 0.00 C ATOM 132 CD GLN A 8 27.637 39.500 28.302 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.091 39.232 29.424 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.334 40.294 27.492 1.00 0.00 N ATOM 0 H GLN A 8 26.490 36.389 25.009 1.00 0.00 H new ATOM 0 HA GLN A 8 24.672 36.685 27.271 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.273 37.329 26.908 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.682 38.556 25.806 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.643 39.796 27.576 1.00 0.00 H new ATOM 0 HG3 GLN A 8 25.803 38.469 28.708 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.972 40.522 26.566 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.230 40.674 27.797 1.00 0.00 H new TER 143 GLN A 8