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= -0.318 X(o=-0.32,f=-0.46) USER MOD Single : A 6 DGL OE2 : rot 165:sc= 0.697 USER MOD Single : A 8 GLN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.960 38.039 24.726 1.00 0.00 N HETATM 2 CA DAR A 1 23.159 39.022 24.031 1.00 0.00 C HETATM 3 CB DAR A 1 22.995 38.424 22.631 1.00 0.00 C HETATM 4 CG DAR A 1 21.984 39.167 21.763 1.00 0.00 C HETATM 5 CD DAR A 1 21.666 38.354 20.510 1.00 0.00 C HETATM 6 NE DAR A 1 22.817 38.273 19.611 1.00 0.00 N HETATM 7 CZ DAR A 1 22.679 37.975 18.313 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.624 38.133 17.368 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.553 37.411 17.854 1.00 0.00 N HETATM 10 C DAR A 1 23.710 40.445 24.090 1.00 0.00 C HETATM 11 O DAR A 1 22.988 41.367 23.711 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.461 37.189 16.863 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.788 37.204 18.496 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.426 37.877 16.401 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.538 38.509 17.619 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.071 39.348 22.330 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.382 40.142 21.481 1.00 0.00 H new HETATM 0 HE DAR A 1 23.750 38.448 19.983 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.357 37.349 20.797 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.826 38.808 19.985 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.963 38.425 22.129 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.686 37.383 22.724 1.00 0.00 H new HETATM 0 HA DAR A 1 22.191 39.188 24.504 1.00 0.00 H new HETATM 0 H DAR A 1 24.263 37.193 24.242 1.00 0.00 H new ATOM 25 N GLN A 2 24.945 40.654 24.538 1.00 0.00 N ATOM 26 CA GLN A 2 25.399 41.993 24.875 1.00 0.00 C ATOM 27 C GLN A 2 26.884 42.160 24.541 1.00 0.00 C ATOM 28 O GLN A 2 27.600 41.177 24.703 1.00 0.00 O ATOM 29 CB GLN A 2 25.293 42.352 26.349 1.00 0.00 C ATOM 30 CG GLN A 2 23.817 42.527 26.702 1.00 0.00 C ATOM 31 CD GLN A 2 23.195 43.724 25.992 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.775 44.802 25.877 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.985 43.536 25.458 1.00 0.00 N ATOM 0 H GLN A 2 25.640 39.920 24.674 1.00 0.00 H new ATOM 0 HA GLN A 2 24.741 42.638 24.293 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.739 41.569 26.962 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.843 43.270 26.555 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.271 41.623 26.433 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.715 42.652 27.780 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.516 42.636 25.562 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.530 44.292 24.947 1.00 0.00 H new HETATM 42 N DPR A 3 27.395 43.321 24.144 1.00 0.00 N HETATM 43 CA DPR A 3 28.815 43.599 24.255 1.00 0.00 C HETATM 44 CB DPR A 3 28.833 45.085 23.899 1.00 0.00 C HETATM 45 CG DPR A 3 27.619 45.432 23.052 1.00 0.00 C HETATM 46 CD DPR A 3 26.618 44.424 23.619 1.00 0.00 C HETATM 47 C DPR A 3 29.656 42.844 23.244 1.00 0.00 C HETATM 48 O DPR A 3 30.883 42.896 23.359 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.296 46.464 23.187 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.798 45.290 21.986 1.00 0.00 H new HETATM 0 HD3 DPR A 3 25.932 44.081 22.844 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.012 44.879 24.403 1.00 0.00 H new HETATM 0 HB3 DPR A 3 28.835 45.685 24.809 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.747 45.326 23.356 1.00 0.00 H new HETATM 0 HA DPR A 3 29.225 43.318 25.225 1.00 0.00 H new HETATM 56 N DGN A 4 29.109 42.153 22.236 1.00 0.00 N HETATM 57 CA DGN A 4 29.791 41.389 21.212 1.00 0.00 C HETATM 58 C DGN A 4 30.073 39.982 21.714 1.00 0.00 C HETATM 59 O DGN A 4 30.851 39.259 21.096 1.00 0.00 O HETATM 60 CB DGN A 4 29.051 41.465 19.879 1.00 0.00 C HETATM 61 CG DGN A 4 28.903 42.879 19.315 1.00 0.00 C HETATM 62 CD DGN A 4 28.123 42.994 18.013 1.00 0.00 C HETATM 63 OE1 DGN A 4 28.399 42.298 17.037 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.067 43.796 17.862 1.00 0.00 N HETATM 0 HE22 DGN A 4 26.580 43.835 16.967 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.747 44.370 18.642 1.00 0.00 H new HETATM 0 HG3 DGN A 4 28.414 43.500 20.066 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.899 43.293 19.158 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.578 40.850 19.150 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.059 41.032 20.004 1.00 0.00 H new HETATM 0 HA DGN A 4 30.766 41.830 21.004 1.00 0.00 H new ATOM 73 N ARG A 5 29.586 39.608 22.904 1.00 0.00 N ATOM 74 CA ARG A 5 29.925 38.371 23.581 1.00 0.00 C ATOM 75 C ARG A 5 28.687 37.493 23.390 1.00 0.00 C ATOM 76 O ARG A 5 27.694 37.669 24.084 1.00 0.00 O ATOM 77 CB ARG A 5 30.302 38.618 25.031 1.00 0.00 C ATOM 78 CG ARG A 5 31.565 39.438 25.260 1.00 0.00 C ATOM 79 CD ARG A 5 32.216 39.040 26.579 1.00 0.00 C ATOM 80 NE ARG A 5 32.766 37.688 26.484 1.00 0.00 N ATOM 81 CZ ARG A 5 33.057 36.883 27.506 1.00 0.00 C ATOM 82 NH1 ARG A 5 33.689 35.712 27.333 1.00 0.00 N ATOM 83 NH2 ARG A 5 32.741 37.295 28.740 1.00 0.00 N ATOM 0 H ARG A 5 28.926 40.182 23.429 1.00 0.00 H new ATOM 0 HA ARG A 5 30.810 37.879 23.177 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.470 39.124 25.521 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.424 37.653 25.524 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.264 39.281 24.439 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.321 40.500 25.272 1.00 0.00 H new ATOM 0 HD2 ARG A 5 33.008 39.746 26.829 1.00 0.00 H new ATOM 0 HD3 ARG A 5 31.482 39.086 27.384 1.00 0.00 H new ATOM 0 HE ARG A 5 32.944 37.327 25.547 1.00 0.00 H new ATOM 0 HH11 ARG A 5 33.962 35.413 26.397 1.00 0.00 H new ATOM 0 HH12 ARG A 5 33.896 35.120 28.138 1.00 0.00 H new ATOM 0 HH21 ARG A 5 32.291 38.200 28.876 1.00 0.00 H new ATOM 0 HH22 ARG A 5 32.950 36.703 29.544 1.00 0.00 H new HETATM 97 N DGL A 6 28.728 36.569 22.429 1.00 0.00 N HETATM 98 CA DGL A 6 27.632 35.913 21.744 1.00 0.00 C HETATM 99 C DGL A 6 26.507 35.422 22.631 1.00 0.00 C HETATM 100 O DGL A 6 25.378 35.873 22.491 1.00 0.00 O HETATM 101 CB DGL A 6 27.180 36.728 20.535 1.00 0.00 C HETATM 102 CG DGL A 6 26.838 38.199 20.754 1.00 0.00 C HETATM 103 CD DGL A 6 26.140 38.877 19.584 1.00 0.00 C HETATM 104 OE1 DGL A 6 26.496 38.668 18.405 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.190 39.650 19.829 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.201 38.281 21.635 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.757 38.742 20.973 1.00 0.00 H new HETATM 0 HE2 DGL A 6 24.992 40.187 19.034 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.967 36.676 19.783 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.302 36.240 20.112 1.00 0.00 H new HETATM 0 HA DGL A 6 28.033 34.973 21.366 1.00 0.00 H new ATOM 112 N PRO A 7 26.754 34.576 23.643 1.00 0.00 N ATOM 113 CA PRO A 7 25.663 34.088 24.456 1.00 0.00 C ATOM 114 C PRO A 7 25.102 35.049 25.487 1.00 0.00 C ATOM 115 O PRO A 7 24.074 34.765 26.110 1.00 0.00 O ATOM 116 CB PRO A 7 26.247 32.900 25.204 1.00 0.00 C ATOM 117 CG PRO A 7 27.526 32.554 24.441 1.00 0.00 C ATOM 118 CD PRO A 7 28.003 33.918 23.950 1.00 0.00 C ATOM 0 HA PRO A 7 24.824 33.881 23.792 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.461 33.152 26.243 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.553 32.059 25.216 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.264 32.074 25.084 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.332 31.871 23.614 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.569 34.452 24.713 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.647 33.835 23.075 1.00 0.00 H new ATOM 126 N GLN A 8 25.746 36.209 25.662 1.00 0.00 N ATOM 127 CA GLN A 8 25.286 37.235 26.565 1.00 0.00 C ATOM 128 C GLN A 8 24.174 38.128 26.034 1.00 0.00 C ATOM 129 O GLN A 8 23.616 38.908 26.817 1.00 0.00 O ATOM 130 CB GLN A 8 26.449 38.133 26.963 1.00 0.00 C ATOM 131 CG GLN A 8 26.254 38.924 28.254 1.00 0.00 C ATOM 132 CD GLN A 8 27.485 39.750 28.607 1.00 0.00 C ATOM 133 OE1 GLN A 8 27.939 39.850 29.740 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.065 40.436 27.619 1.00 0.00 N ATOM 0 H GLN A 8 26.607 36.450 25.170 1.00 0.00 H new ATOM 0 HA GLN A 8 24.869 36.685 27.409 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.343 37.517 27.066 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.638 38.836 26.151 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.393 39.583 28.149 1.00 0.00 H new ATOM 0 HG3 GLN A 8 26.032 38.237 29.070 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.702 40.366 26.668 1.00 0.00 H new ATOM 0 HE22 GLN A 8 28.871 41.030 27.815 1.00 0.00 H new TER 143 GLN A 8