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= -0.0117 K(o=-0.012,f=-3.3!) USER MOD Single : A 6 DGL OE2 : rot 160:sc= 0.974 USER MOD Single : A 8 GLN : amide:sc= 0.502 K(o=0.5,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.977 38.041 24.551 1.00 0.00 N HETATM 2 CA DAR A 1 23.243 39.001 23.760 1.00 0.00 C HETATM 3 CB DAR A 1 23.118 38.444 22.345 1.00 0.00 C HETATM 4 CG DAR A 1 22.280 39.241 21.346 1.00 0.00 C HETATM 5 CD DAR A 1 22.011 38.498 20.035 1.00 0.00 C HETATM 6 NE DAR A 1 23.050 38.671 19.019 1.00 0.00 N HETATM 7 CZ DAR A 1 22.966 38.206 17.759 1.00 0.00 C HETATM 8 NH1 DAR A 1 24.019 38.422 16.956 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.981 37.538 17.149 1.00 0.00 N HETATM 10 C DAR A 1 23.698 40.445 23.887 1.00 0.00 C HETATM 11 O DAR A 1 22.882 41.291 23.530 1.00 0.00 O HETATM 0 HH22 DAR A 1 22.083 37.257 16.174 1.00 0.00 H new HETATM 0 HH21 DAR A 1 21.127 37.310 17.659 1.00 0.00 H new HETATM 0 HH12 DAR A 1 24.002 38.088 15.992 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.836 38.920 17.309 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.327 39.499 21.809 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.790 40.178 21.124 1.00 0.00 H new HETATM 0 HE DAR A 1 23.895 39.178 19.284 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.903 37.435 20.249 1.00 0.00 H new HETATM 0 HD2 DAR A 1 21.060 38.839 19.627 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.122 38.340 21.934 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.696 37.441 22.414 1.00 0.00 H new HETATM 0 HA DAR A 1 22.239 39.111 24.170 1.00 0.00 H new HETATM 0 H DAR A 1 24.305 37.174 24.126 1.00 0.00 H new ATOM 25 N GLN A 2 24.833 40.736 24.535 1.00 0.00 N ATOM 26 CA GLN A 2 25.311 42.072 24.808 1.00 0.00 C ATOM 27 C GLN A 2 26.835 42.154 24.716 1.00 0.00 C ATOM 28 O GLN A 2 27.492 41.188 25.096 1.00 0.00 O ATOM 29 CB GLN A 2 24.864 42.458 26.217 1.00 0.00 C ATOM 30 CG GLN A 2 23.341 42.551 26.353 1.00 0.00 C ATOM 31 CD GLN A 2 22.681 43.695 25.599 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.324 44.630 25.125 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.352 43.829 25.582 1.00 0.00 N ATOM 0 H GLN A 2 25.457 40.012 24.891 1.00 0.00 H new ATOM 0 HA GLN A 2 24.899 42.755 24.065 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.243 41.723 26.927 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.307 43.418 26.484 1.00 0.00 H new ATOM 0 HG2 GLN A 2 22.906 41.613 26.007 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.094 42.647 27.410 1.00 0.00 H new ATOM 0 HE21 GLN A 2 20.760 43.089 25.960 1.00 0.00 H new ATOM 0 HE22 GLN A 2 20.929 44.671 25.191 1.00 0.00 H new HETATM 42 N DPR A 3 27.424 43.319 24.442 1.00 0.00 N HETATM 43 CA DPR A 3 28.866 43.466 24.520 1.00 0.00 C HETATM 44 CB DPR A 3 29.138 44.960 24.403 1.00 0.00 C HETATM 45 CG DPR A 3 27.797 45.611 24.735 1.00 0.00 C HETATM 46 CD DPR A 3 26.773 44.600 24.231 1.00 0.00 C HETATM 47 C DPR A 3 29.685 42.669 23.512 1.00 0.00 C HETATM 48 O DPR A 3 30.862 42.498 23.832 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.692 45.789 25.805 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.686 46.575 24.239 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.536 44.760 23.179 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.836 44.669 24.784 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.918 45.278 25.095 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.473 45.227 23.401 1.00 0.00 H new HETATM 0 HA DPR A 3 29.198 43.040 25.467 1.00 0.00 H new HETATM 56 N DGN A 4 29.106 42.238 22.396 1.00 0.00 N HETATM 57 CA DGN A 4 29.862 41.573 21.352 1.00 0.00 C HETATM 58 C DGN A 4 30.045 40.062 21.467 1.00 0.00 C HETATM 59 O DGN A 4 30.535 39.366 20.588 1.00 0.00 O HETATM 60 CB DGN A 4 29.333 41.910 19.964 1.00 0.00 C HETATM 61 CG DGN A 4 29.440 43.332 19.428 1.00 0.00 C HETATM 62 CD DGN A 4 28.653 44.329 20.273 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.256 45.075 21.041 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.358 44.509 19.984 1.00 0.00 N HETATM 0 HE22 DGN A 4 26.801 45.168 20.528 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.929 43.987 19.220 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.488 43.630 19.401 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.074 43.360 18.402 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.845 41.258 19.256 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.278 41.636 19.945 1.00 0.00 H new HETATM 0 HA DGN A 4 30.859 41.986 21.507 1.00 0.00 H new ATOM 73 N ARG A 5 29.769 39.535 22.658 1.00 0.00 N ATOM 74 CA ARG A 5 30.005 38.185 23.114 1.00 0.00 C ATOM 75 C ARG A 5 28.716 37.383 23.208 1.00 0.00 C ATOM 76 O ARG A 5 27.858 37.641 24.051 1.00 0.00 O ATOM 77 CB ARG A 5 30.782 38.362 24.416 1.00 0.00 C ATOM 78 CG ARG A 5 32.192 38.934 24.280 1.00 0.00 C ATOM 79 CD ARG A 5 33.171 38.255 23.325 1.00 0.00 C ATOM 80 NE ARG A 5 34.497 38.871 23.301 1.00 0.00 N ATOM 81 CZ ARG A 5 35.633 38.246 22.975 1.00 0.00 C ATOM 82 NH1 ARG A 5 36.794 38.878 23.180 1.00 0.00 N ATOM 83 NH2 ARG A 5 35.671 37.018 22.444 1.00 0.00 N ATOM 0 H ARG A 5 29.335 40.101 23.387 1.00 0.00 H new ATOM 0 HA ARG A 5 30.587 37.578 22.420 1.00 0.00 H new ATOM 0 HB2 ARG A 5 30.208 39.015 25.073 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.850 37.393 24.910 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.098 39.975 23.971 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.645 38.935 25.271 1.00 0.00 H new ATOM 0 HD2 ARG A 5 33.273 37.207 23.608 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.754 38.274 22.318 1.00 0.00 H new ATOM 0 HE ARG A 5 34.560 39.857 23.553 1.00 0.00 H new ATOM 0 HH11 ARG A 5 36.800 39.817 23.578 1.00 0.00 H new ATOM 0 HH12 ARG A 5 37.673 38.421 22.939 1.00 0.00 H new ATOM 0 HH21 ARG A 5 34.803 36.511 22.269 1.00 0.00 H new ATOM 0 HH22 ARG A 5 36.568 36.589 22.214 1.00 0.00 H new HETATM 97 N DGL A 6 28.519 36.521 22.208 1.00 0.00 N HETATM 98 CA DGL A 6 27.261 35.946 21.757 1.00 0.00 C HETATM 99 C DGL A 6 26.354 35.456 22.875 1.00 0.00 C HETATM 100 O DGL A 6 25.198 35.850 22.955 1.00 0.00 O HETATM 101 CB DGL A 6 26.531 36.850 20.765 1.00 0.00 C HETATM 102 CG DGL A 6 26.794 38.340 20.906 1.00 0.00 C HETATM 103 CD DGL A 6 26.165 39.151 19.786 1.00 0.00 C HETATM 104 OE1 DGL A 6 26.409 38.940 18.577 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.231 39.906 20.138 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.404 38.685 21.863 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.870 38.516 20.918 1.00 0.00 H new HETATM 0 HE2 DGL A 6 25.097 40.599 19.458 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.807 36.546 19.755 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.459 36.679 20.868 1.00 0.00 H new HETATM 0 HA DGL A 6 27.546 35.042 21.219 1.00 0.00 H new ATOM 112 N PRO A 7 26.817 34.587 23.779 1.00 0.00 N ATOM 113 CA PRO A 7 26.021 34.030 24.847 1.00 0.00 C ATOM 114 C PRO A 7 25.277 35.031 25.718 1.00 0.00 C ATOM 115 O PRO A 7 24.318 34.636 26.368 1.00 0.00 O ATOM 116 CB PRO A 7 26.949 33.252 25.778 1.00 0.00 C ATOM 117 CG PRO A 7 28.045 32.857 24.794 1.00 0.00 C ATOM 118 CD PRO A 7 28.139 33.982 23.764 1.00 0.00 C ATOM 0 HA PRO A 7 25.264 33.426 24.347 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.326 33.864 26.597 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.460 32.387 26.226 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.997 32.723 25.308 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.808 31.909 24.311 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.911 34.704 24.031 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.390 33.598 22.775 1.00 0.00 H new ATOM 126 N GLN A 8 25.693 36.303 25.740 1.00 0.00 N ATOM 127 CA GLN A 8 25.101 37.337 26.562 1.00 0.00 C ATOM 128 C GLN A 8 24.006 38.159 25.879 1.00 0.00 C ATOM 129 O GLN A 8 23.389 39.017 26.501 1.00 0.00 O ATOM 130 CB GLN A 8 26.214 38.325 26.890 1.00 0.00 C ATOM 131 CG GLN A 8 27.378 37.782 27.708 1.00 0.00 C ATOM 132 CD GLN A 8 28.379 38.819 28.183 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.934 38.697 29.269 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.705 39.874 27.438 1.00 0.00 N ATOM 0 H GLN A 8 26.469 36.638 25.169 1.00 0.00 H new ATOM 0 HA GLN A 8 24.648 36.833 27.416 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.608 38.719 25.954 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.778 39.165 27.431 1.00 0.00 H new ATOM 0 HG2 GLN A 8 26.977 37.263 28.579 1.00 0.00 H new ATOM 0 HG3 GLN A 8 27.906 37.040 27.109 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.265 40.011 26.528 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.394 40.545 27.778 1.00 0.00 H new TER 143 GLN A 8