USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 ALA H1 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 4 DVA H2 : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 DVA C :(H bumps) USER MOD NoAdj-H: A 7 DLE H2 : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 7 DLE H : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 8 DTH HN2 : A 8 DTH N : A 7 DLE C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -122:sc= -0.0431 (180deg=-0.762) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.831 24.974 12.467 1.00 0.00 N ATOM 2 CA ALA A 1 22.743 26.418 12.535 1.00 0.00 C ATOM 3 C ALA A 1 21.792 27.031 13.554 1.00 0.00 C ATOM 4 O ALA A 1 21.627 28.248 13.599 1.00 0.00 O ATOM 5 CB ALA A 1 22.424 26.737 11.073 1.00 0.00 C ATOM 0 H3 ALA A 1 23.814 24.678 12.633 1.00 0.00 H new ATOM 0 HA ALA A 1 23.653 26.873 12.928 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.323 27.815 10.950 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.231 26.373 10.437 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.491 26.250 10.790 1.00 0.00 H new ATOM 11 N ALA A 2 21.158 26.170 14.342 1.00 0.00 N ATOM 12 CA ALA A 2 20.360 26.645 15.461 1.00 0.00 C ATOM 13 C ALA A 2 20.976 26.174 16.776 1.00 0.00 C ATOM 14 O ALA A 2 20.832 26.833 17.799 1.00 0.00 O ATOM 15 CB ALA A 2 18.933 26.148 15.233 1.00 0.00 C ATOM 0 H ALA A 2 21.181 25.157 14.229 1.00 0.00 H new ATOM 0 HA ALA A 2 20.339 27.733 15.526 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.296 26.482 16.052 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.554 26.548 14.292 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.929 25.059 15.192 1.00 0.00 H new ATOM 21 N ARG A 3 21.761 25.092 16.733 1.00 0.00 N ATOM 22 CA ARG A 3 22.500 24.570 17.856 1.00 0.00 C ATOM 23 C ARG A 3 23.731 25.435 18.105 1.00 0.00 C ATOM 24 O ARG A 3 23.934 25.797 19.263 1.00 0.00 O ATOM 25 CB ARG A 3 22.775 23.089 17.588 1.00 0.00 C ATOM 26 CG ARG A 3 23.491 22.377 18.728 1.00 0.00 C ATOM 27 CD ARG A 3 23.890 20.965 18.281 1.00 0.00 C ATOM 28 NE ARG A 3 24.325 20.052 19.326 1.00 0.00 N ATOM 29 CZ ARG A 3 25.208 19.050 19.160 1.00 0.00 C ATOM 30 NH1 ARG A 3 25.727 18.526 20.269 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.739 18.654 17.986 1.00 0.00 N ATOM 0 H ARG A 3 21.894 24.547 15.881 1.00 0.00 H new ATOM 0 HA ARG A 3 21.940 24.616 18.790 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.829 22.583 17.394 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.376 22.999 16.683 1.00 0.00 H new ATOM 0 HG2 ARG A 3 24.376 22.940 19.023 1.00 0.00 H new ATOM 0 HG3 ARG A 3 22.842 22.323 19.602 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.039 20.516 17.768 1.00 0.00 H new ATOM 0 HD3 ARG A 3 24.693 21.053 17.549 1.00 0.00 H new ATOM 0 HE ARG A 3 23.930 20.181 20.258 1.00 0.00 H new ATOM 0 HH11 ARG A 3 25.450 18.887 21.182 1.00 0.00 H new ATOM 0 HH12 ARG A 3 26.402 17.764 20.206 1.00 0.00 H new ATOM 0 HH21 ARG A 3 25.476 19.128 17.122 1.00 0.00 H new ATOM 0 HH22 ARG A 3 26.404 17.881 17.962 1.00 0.00 H new HETATM 45 N DVA A 4 24.568 25.711 17.098 1.00 0.00 N HETATM 46 CA DVA A 4 25.833 26.376 17.355 1.00 0.00 C HETATM 47 CB DVA A 4 26.050 27.463 16.313 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.857 28.312 15.867 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.185 28.325 16.867 1.00 0.00 C HETATM 50 C DVA A 4 27.047 25.456 17.352 1.00 0.00 C HETATM 51 O DVA A 4 27.319 24.831 16.336 1.00 0.00 O HETATM 0 HG23 DVA A 4 26.888 28.744 17.828 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.077 27.712 16.999 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.401 29.134 16.169 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.093 27.667 15.433 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.442 28.837 16.727 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.185 29.037 15.122 1.00 0.00 H new HETATM 0 HB DVA A 4 26.274 26.960 15.372 1.00 0.00 H new HETATM 0 HA DVA A 4 25.753 26.782 18.364 1.00 0.00 H new HETATM 0 H DVA A 4 23.988 26.005 16.312 1.00 0.00 H new HETATM 61 N DPR A 5 27.873 25.319 18.390 1.00 0.00 N HETATM 62 CA DPR A 5 29.099 24.546 18.363 1.00 0.00 C HETATM 63 CB DPR A 5 29.857 24.891 19.649 1.00 0.00 C HETATM 64 CG DPR A 5 28.691 25.275 20.554 1.00 0.00 C HETATM 65 CD DPR A 5 27.541 25.827 19.705 1.00 0.00 C HETATM 66 C DPR A 5 30.031 24.726 17.173 1.00 0.00 C HETATM 67 O DPR A 5 30.528 25.816 16.904 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.354 24.406 21.119 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.012 26.022 21.280 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.504 26.916 19.725 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.571 25.469 20.049 1.00 0.00 H new HETATM 0 HB3 DPR A 5 30.424 24.045 20.037 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.562 25.710 19.509 1.00 0.00 H new HETATM 0 HA DPR A 5 28.789 23.505 18.272 1.00 0.00 H new ATOM 75 N ARG A 6 30.236 23.619 16.442 1.00 0.00 N ATOM 76 CA ARG A 6 31.266 23.481 15.440 1.00 0.00 C ATOM 77 C ARG A 6 30.992 24.325 14.197 1.00 0.00 C ATOM 78 O ARG A 6 31.898 24.967 13.668 1.00 0.00 O ATOM 79 CB ARG A 6 31.441 22.005 15.074 1.00 0.00 C ATOM 80 CG ARG A 6 32.652 21.874 14.154 1.00 0.00 C ATOM 81 CD ARG A 6 32.856 20.403 13.829 1.00 0.00 C ATOM 82 NE ARG A 6 34.124 20.116 13.150 1.00 0.00 N ATOM 83 CZ ARG A 6 35.266 19.748 13.737 1.00 0.00 C ATOM 84 NH1 ARG A 6 36.245 19.458 12.866 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.407 19.521 15.048 1.00 0.00 N ATOM 0 H ARG A 6 29.665 22.780 16.546 1.00 0.00 H new ATOM 0 HA ARG A 6 32.195 23.858 15.868 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.582 21.406 15.974 1.00 0.00 H new ATOM 0 HB3 ARG A 6 30.546 21.629 14.578 1.00 0.00 H new ATOM 0 HG2 ARG A 6 32.496 22.446 13.239 1.00 0.00 H new ATOM 0 HG3 ARG A 6 33.540 22.282 14.637 1.00 0.00 H new ATOM 0 HD2 ARG A 6 32.811 19.827 14.753 1.00 0.00 H new ATOM 0 HD3 ARG A 6 32.033 20.062 13.201 1.00 0.00 H new ATOM 0 HE ARG A 6 34.135 20.206 12.134 1.00 0.00 H new ATOM 0 HH11 ARG A 6 36.073 19.530 11.863 1.00 0.00 H new ATOM 0 HH12 ARG A 6 37.161 19.165 13.207 1.00 0.00 H new ATOM 0 HH21 ARG A 6 34.608 19.627 15.673 1.00 0.00 H new ATOM 0 HH22 ARG A 6 36.314 19.242 15.423 1.00 0.00 H new HETATM 99 N DLE A 7 29.770 24.269 13.665 1.00 0.00 N HETATM 100 CA DLE A 7 29.568 24.641 12.280 1.00 0.00 C HETATM 101 CB DLE A 7 29.222 26.110 12.037 1.00 0.00 C HETATM 102 CG DLE A 7 28.055 26.625 12.868 1.00 0.00 C HETATM 103 CD1 DLE A 7 27.851 28.135 12.713 1.00 0.00 C HETATM 104 CD2 DLE A 7 26.692 26.012 12.592 1.00 0.00 C HETATM 105 C DLE A 7 28.623 23.650 11.604 1.00 0.00 C HETATM 106 O DLE A 7 28.117 22.756 12.277 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.415 26.193 11.553 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.732 24.938 12.775 1.00 0.00 H new HETATM 0 HD21 DLE A 7 25.950 26.465 13.249 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.751 28.659 13.035 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.649 28.370 11.668 1.00 0.00 H new HETATM 0 HD11 DLE A 7 27.007 28.453 13.325 1.00 0.00 H new HETATM 0 HG DLE A 7 28.373 26.330 13.868 1.00 0.00 H new HETATM 0 HB3 DLE A 7 30.101 26.718 12.250 1.00 0.00 H new HETATM 0 HB2 DLE A 7 28.989 26.246 10.981 1.00 0.00 H new HETATM 0 HA DLE A 7 30.540 24.565 11.792 1.00 0.00 H new HETATM 118 N DTH A 8 28.649 23.564 10.272 1.00 0.00 N HETATM 119 CA DTH A 8 27.949 22.574 9.469 1.00 0.00 C HETATM 120 CB DTH A 8 28.446 22.743 8.041 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.925 22.376 7.897 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.774 21.923 7.119 1.00 0.00 O HETATM 123 C DTH A 8 26.438 22.780 9.441 1.00 0.00 C HETATM 124 O DTH A 8 25.973 23.914 9.373 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.524 23.019 8.542 1.00 0.00 H new HETATM 0 HG22 DTH A 8 30.071 21.335 8.185 1.00 0.00 H new HETATM 0 HG21 DTH A 8 30.234 22.512 6.861 1.00 0.00 H new HETATM 0 HG1 DTH A 8 28.135 22.077 6.221 1.00 0.00 H new HETATM 0 HB DTH A 8 28.264 23.797 7.829 1.00 0.00 H new HETATM 0 HA DTH A 8 28.143 21.591 9.898 1.00 0.00 H new HETATM 0 H DTH A 8 29.322 24.193 9.834 1.00 0.00 H new ATOM 132 N PRO A 9 25.631 21.715 9.538 1.00 0.00 N ATOM 133 CA PRO A 9 24.192 21.887 9.487 1.00 0.00 C ATOM 134 C PRO A 9 23.553 22.350 10.789 1.00 0.00 C ATOM 135 O PRO A 9 22.339 22.450 10.920 1.00 0.00 O ATOM 136 CB PRO A 9 23.658 20.537 9.015 1.00 0.00 C ATOM 137 CG PRO A 9 24.891 19.644 8.896 1.00 0.00 C ATOM 138 CD PRO A 9 26.013 20.320 9.682 1.00 0.00 C ATOM 0 HA PRO A 9 23.932 22.701 8.810 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.940 20.126 9.725 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.143 20.629 8.059 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.687 18.650 9.294 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.175 19.517 7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.039 20.002 10.724 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.997 20.114 9.261 1.00 0.00 H new ATOM 146 N GLU A 10 24.327 22.660 11.826 1.00 0.00 N ATOM 147 CA GLU A 10 23.850 22.850 13.184 1.00 0.00 C ATOM 148 C GLU A 10 23.459 24.304 13.433 1.00 0.00 C ATOM 149 O GLU A 10 23.743 24.787 14.528 1.00 0.00 O ATOM 150 CB GLU A 10 24.937 22.357 14.133 1.00 0.00 C ATOM 151 CG GLU A 10 25.384 20.952 13.756 1.00 0.00 C ATOM 152 CD GLU A 10 25.712 20.154 15.008 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.821 20.365 15.551 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.819 19.386 15.439 1.00 0.00 O ATOM 0 H GLU A 10 25.335 22.789 11.736 1.00 0.00 H new ATOM 0 HA GLU A 10 22.942 22.273 13.357 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.789 23.036 14.102 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.563 22.362 15.157 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.597 20.451 13.192 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.259 21.002 13.108 1.00 0.00 H new TER 161 GLU A 10