USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, 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 4 DVA H : 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+ -142:sc= -0.04 (180deg=-0.293) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.968 24.996 12.917 1.00 0.00 N ATOM 2 CA ALA A 1 23.887 26.451 12.989 1.00 0.00 C ATOM 3 C ALA A 1 22.662 26.888 13.778 1.00 0.00 C ATOM 4 O ALA A 1 22.684 27.896 14.475 1.00 0.00 O ATOM 5 CB ALA A 1 23.920 27.077 11.597 1.00 0.00 C ATOM 0 H3 ALA A 1 24.962 24.699 12.994 1.00 0.00 H new ATOM 0 HA ALA A 1 24.766 26.813 13.523 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.858 28.162 11.684 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.850 26.806 11.098 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.075 26.711 11.013 1.00 0.00 H new ATOM 11 N ALA A 2 21.584 26.098 13.689 1.00 0.00 N ATOM 12 CA ALA A 2 20.412 26.311 14.506 1.00 0.00 C ATOM 13 C ALA A 2 20.619 26.119 16.008 1.00 0.00 C ATOM 14 O ALA A 2 19.705 26.495 16.750 1.00 0.00 O ATOM 15 CB ALA A 2 19.262 25.469 13.979 1.00 0.00 C ATOM 0 H ALA A 2 21.513 25.305 13.052 1.00 0.00 H new ATOM 0 HA ALA A 2 20.169 27.370 14.416 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.379 25.631 14.597 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.043 25.756 12.950 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.538 24.415 14.011 1.00 0.00 H new ATOM 21 N ARG A 3 21.699 25.513 16.497 1.00 0.00 N ATOM 22 CA ARG A 3 21.983 25.123 17.855 1.00 0.00 C ATOM 23 C ARG A 3 23.354 25.474 18.408 1.00 0.00 C ATOM 24 O ARG A 3 23.511 25.774 19.591 1.00 0.00 O ATOM 25 CB ARG A 3 21.466 23.709 18.114 1.00 0.00 C ATOM 26 CG ARG A 3 21.879 22.659 17.086 1.00 0.00 C ATOM 27 CD ARG A 3 21.305 21.261 17.314 1.00 0.00 C ATOM 28 NE ARG A 3 21.652 20.320 16.252 1.00 0.00 N ATOM 29 CZ ARG A 3 22.762 19.584 16.146 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.964 18.849 15.041 1.00 0.00 N ATOM 31 NH2 ARG A 3 23.696 19.478 17.106 1.00 0.00 N ATOM 0 H ARG A 3 22.470 25.262 15.878 1.00 0.00 H new ATOM 0 HA ARG A 3 21.407 25.789 18.497 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.814 23.388 19.096 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.377 23.741 18.157 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.574 23.002 16.098 1.00 0.00 H new ATOM 0 HG3 ARG A 3 22.967 22.590 17.078 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.669 20.876 18.266 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.220 21.328 17.392 1.00 0.00 H new ATOM 0 HE ARG A 3 20.967 20.212 15.504 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.273 18.855 14.291 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.809 18.284 14.952 1.00 0.00 H new ATOM 0 HH21 ARG A 3 23.581 19.980 17.987 1.00 0.00 H new ATOM 0 HH22 ARG A 3 24.520 18.896 16.954 1.00 0.00 H new HETATM 45 N DVA A 4 24.417 25.522 17.595 1.00 0.00 N HETATM 46 CA DVA A 4 25.699 26.111 17.945 1.00 0.00 C HETATM 47 CB DVA A 4 25.880 27.481 17.286 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.689 28.368 17.629 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.155 28.227 17.652 1.00 0.00 C HETATM 50 C DVA A 4 26.876 25.243 17.525 1.00 0.00 C HETATM 51 O DVA A 4 26.942 24.738 16.396 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.179 28.401 18.728 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.021 27.632 17.361 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.180 29.183 17.129 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.773 27.905 17.262 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.625 28.490 18.710 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.816 29.344 17.161 1.00 0.00 H new HETATM 0 HB DVA A 4 25.954 27.270 16.219 1.00 0.00 H new HETATM 0 HA DVA A 4 25.688 26.204 19.031 1.00 0.00 H new HETATM 61 N DPR A 5 27.864 25.045 18.391 1.00 0.00 N HETATM 62 CA DPR A 5 28.917 24.097 18.091 1.00 0.00 C HETATM 63 CB DPR A 5 29.694 23.829 19.379 1.00 0.00 C HETATM 64 CG DPR A 5 28.836 24.444 20.481 1.00 0.00 C HETATM 65 CD DPR A 5 28.070 25.539 19.742 1.00 0.00 C HETATM 66 C DPR A 5 29.795 24.685 16.986 1.00 0.00 C HETATM 67 O DPR A 5 30.230 25.830 17.008 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.164 23.711 20.927 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.445 24.851 21.288 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.634 26.472 19.734 1.00 0.00 H new HETATM 0 HD2 DPR A 5 27.118 25.746 20.231 1.00 0.00 H new HETATM 0 HB3 DPR A 5 29.839 22.761 19.539 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.684 24.284 19.347 1.00 0.00 H new HETATM 0 HA DPR A 5 28.525 23.146 17.730 1.00 0.00 H new ATOM 75 N ARG A 6 30.164 23.786 16.070 1.00 0.00 N ATOM 76 CA ARG A 6 31.324 23.877 15.204 1.00 0.00 C ATOM 77 C ARG A 6 30.985 24.358 13.803 1.00 0.00 C ATOM 78 O ARG A 6 31.775 25.113 13.240 1.00 0.00 O ATOM 79 CB ARG A 6 32.279 22.701 15.403 1.00 0.00 C ATOM 80 CG ARG A 6 31.721 21.426 14.777 1.00 0.00 C ATOM 81 CD ARG A 6 32.662 20.251 14.565 1.00 0.00 C ATOM 82 NE ARG A 6 32.216 19.318 13.533 1.00 0.00 N ATOM 83 CZ ARG A 6 32.957 18.329 13.001 1.00 0.00 C ATOM 84 NH1 ARG A 6 32.500 17.537 12.022 1.00 0.00 N ATOM 85 NH2 ARG A 6 34.214 18.118 13.421 1.00 0.00 N ATOM 0 H ARG A 6 29.628 22.933 15.911 1.00 0.00 H new ATOM 0 HA ARG A 6 31.962 24.704 15.516 1.00 0.00 H new ATOM 0 HB2 ARG A 6 33.246 22.935 14.958 1.00 0.00 H new ATOM 0 HB3 ARG A 6 32.448 22.543 16.468 1.00 0.00 H new ATOM 0 HG2 ARG A 6 30.897 21.082 15.403 1.00 0.00 H new ATOM 0 HG3 ARG A 6 31.297 21.690 13.808 1.00 0.00 H new ATOM 0 HD2 ARG A 6 33.648 20.631 14.297 1.00 0.00 H new ATOM 0 HD3 ARG A 6 32.773 19.712 15.506 1.00 0.00 H new ATOM 0 HE ARG A 6 31.263 19.425 13.187 1.00 0.00 H new ATOM 0 HH11 ARG A 6 31.559 17.673 11.653 1.00 0.00 H new ATOM 0 HH12 ARG A 6 33.093 16.798 11.645 1.00 0.00 H new ATOM 0 HH21 ARG A 6 34.615 18.710 14.149 1.00 0.00 H new ATOM 0 HH22 ARG A 6 34.769 17.366 13.012 1.00 0.00 H new HETATM 99 N DLE A 7 29.841 23.959 13.237 1.00 0.00 N HETATM 100 CA DLE A 7 29.202 24.522 12.061 1.00 0.00 C HETATM 101 CB DLE A 7 28.184 25.524 12.604 1.00 0.00 C HETATM 102 CG DLE A 7 28.687 26.842 13.168 1.00 0.00 C HETATM 103 CD1 DLE A 7 28.897 27.888 12.069 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.653 27.404 14.145 1.00 0.00 C HETATM 105 C DLE A 7 28.426 23.465 11.292 1.00 0.00 C HETATM 106 O DLE A 7 27.883 22.473 11.760 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.710 27.568 13.623 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.499 26.695 14.959 1.00 0.00 H new HETATM 0 HD21 DLE A 7 28.012 28.350 14.551 1.00 0.00 H new HETATM 0 HD13 DLE A 7 29.631 27.520 11.352 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.952 28.073 11.558 1.00 0.00 H new HETATM 0 HD11 DLE A 7 29.257 28.816 12.514 1.00 0.00 H new HETATM 0 HG DLE A 7 29.639 26.642 13.660 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.485 25.754 11.800 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.615 25.025 13.388 1.00 0.00 H new HETATM 0 HA DLE A 7 29.947 24.955 11.394 1.00 0.00 H new HETATM 118 N DTH A 8 28.208 23.790 10.010 1.00 0.00 N HETATM 119 CA DTH A 8 27.423 22.974 9.115 1.00 0.00 C HETATM 120 CB DTH A 8 27.672 23.506 7.700 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.109 23.471 7.190 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.018 22.605 6.837 1.00 0.00 O HETATM 123 C DTH A 8 25.912 22.995 9.358 1.00 0.00 C HETATM 124 O DTH A 8 25.390 24.074 9.632 1.00 0.00 O HETATM 0 HG23 DTH A 8 29.742 24.071 7.844 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.468 22.442 7.183 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.146 23.875 6.178 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.140 22.894 5.909 1.00 0.00 H new HETATM 0 HB DTH A 8 27.347 24.546 7.724 1.00 0.00 H new HETATM 0 HA DTH A 8 27.736 21.942 9.276 1.00 0.00 H new HETATM 0 H DTH A 8 28.780 24.549 9.639 1.00 0.00 H new ATOM 132 N PRO A 9 25.265 21.837 9.525 1.00 0.00 N ATOM 133 CA PRO A 9 23.899 21.771 10.001 1.00 0.00 C ATOM 134 C PRO A 9 23.718 22.190 11.459 1.00 0.00 C ATOM 135 O PRO A 9 22.575 22.375 11.871 1.00 0.00 O ATOM 136 CB PRO A 9 23.432 20.325 9.858 1.00 0.00 C ATOM 137 CG PRO A 9 24.710 19.525 9.636 1.00 0.00 C ATOM 138 CD PRO A 9 25.767 20.529 9.181 1.00 0.00 C ATOM 0 HA PRO A 9 23.318 22.474 9.405 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.905 19.989 10.751 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.744 20.212 9.020 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.019 19.023 10.553 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.559 18.751 8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.721 20.338 9.673 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.940 20.450 8.108 1.00 0.00 H new ATOM 146 N GLU A 10 24.755 22.451 12.260 1.00 0.00 N ATOM 147 CA GLU A 10 24.615 22.751 13.664 1.00 0.00 C ATOM 148 C GLU A 10 24.170 24.172 13.938 1.00 0.00 C ATOM 149 O GLU A 10 23.869 24.505 15.094 1.00 0.00 O ATOM 150 CB GLU A 10 25.840 22.295 14.468 1.00 0.00 C ATOM 151 CG GLU A 10 26.121 20.810 14.373 1.00 0.00 C ATOM 152 CD GLU A 10 27.234 20.415 15.344 1.00 0.00 C ATOM 153 OE1 GLU A 10 28.428 20.509 14.971 1.00 0.00 O ATOM 154 OE2 GLU A 10 26.942 20.061 16.505 1.00 0.00 O ATOM 0 H GLU A 10 25.722 22.457 11.935 1.00 0.00 H new ATOM 0 HA GLU A 10 23.784 22.152 14.035 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.715 22.843 14.119 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.694 22.561 15.515 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.216 20.247 14.599 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.410 20.553 13.354 1.00 0.00 H new TER 161 GLU A 10