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 H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H3 : 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+ -145:sc= 0 (180deg=-0.18) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.791 24.977 12.859 1.00 0.00 N ATOM 2 CA ALA A 1 23.492 26.399 12.773 1.00 0.00 C ATOM 3 C ALA A 1 22.345 26.988 13.571 1.00 0.00 C ATOM 4 O ALA A 1 22.431 28.177 13.861 1.00 0.00 O ATOM 5 CB ALA A 1 23.213 26.733 11.307 1.00 0.00 C ATOM 0 H1 ALA A 1 24.819 24.834 12.792 1.00 0.00 H new ATOM 0 HA ALA A 1 24.378 26.846 13.224 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.985 27.795 11.213 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.091 26.495 10.706 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.364 26.147 10.956 1.00 0.00 H new ATOM 11 N ALA A 2 21.369 26.188 13.992 1.00 0.00 N ATOM 12 CA ALA A 2 20.294 26.586 14.886 1.00 0.00 C ATOM 13 C ALA A 2 20.541 26.381 16.379 1.00 0.00 C ATOM 14 O ALA A 2 19.717 26.786 17.201 1.00 0.00 O ATOM 15 CB ALA A 2 18.999 25.901 14.469 1.00 0.00 C ATOM 0 H ALA A 2 21.306 25.210 13.708 1.00 0.00 H new ATOM 0 HA ALA A 2 20.230 27.668 14.774 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.195 26.202 15.141 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.746 26.191 13.449 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.127 24.820 14.518 1.00 0.00 H new ATOM 21 N ARG A 3 21.662 25.784 16.791 1.00 0.00 N ATOM 22 CA ARG A 3 22.038 25.539 18.161 1.00 0.00 C ATOM 23 C ARG A 3 23.504 25.720 18.542 1.00 0.00 C ATOM 24 O ARG A 3 23.675 25.963 19.732 1.00 0.00 O ATOM 25 CB ARG A 3 21.484 24.155 18.507 1.00 0.00 C ATOM 26 CG ARG A 3 22.253 23.044 17.790 1.00 0.00 C ATOM 27 CD ARG A 3 21.456 21.761 17.926 1.00 0.00 C ATOM 28 NE ARG A 3 22.074 20.642 17.212 1.00 0.00 N ATOM 29 CZ ARG A 3 21.351 19.596 16.763 1.00 0.00 C ATOM 30 NH1 ARG A 3 21.888 18.691 15.935 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.064 19.350 17.026 1.00 0.00 N ATOM 0 H ARG A 3 22.362 25.445 16.131 1.00 0.00 H new ATOM 0 HA ARG A 3 21.603 26.331 18.771 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.539 23.999 19.584 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.431 24.105 18.232 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.394 23.295 16.739 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.245 22.925 18.226 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.360 21.506 18.981 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.448 21.920 17.543 1.00 0.00 H new ATOM 0 HE ARG A 3 23.081 20.654 17.049 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.858 18.787 15.635 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.327 17.906 15.605 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.534 19.988 17.620 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.612 18.525 16.633 1.00 0.00 H new HETATM 45 N DVA A 4 24.499 25.730 17.655 1.00 0.00 N HETATM 46 CA DVA A 4 25.874 26.125 17.833 1.00 0.00 C HETATM 47 CB DVA A 4 26.119 27.572 17.414 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.277 28.538 18.234 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.581 27.929 17.646 1.00 0.00 C HETATM 50 C DVA A 4 26.768 25.134 17.101 1.00 0.00 C HETATM 51 O DVA A 4 26.748 25.114 15.866 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.821 27.812 18.703 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.215 27.268 17.055 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.755 28.962 17.347 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.220 28.311 18.091 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.531 28.436 19.289 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.476 29.560 17.910 1.00 0.00 H new HETATM 0 HB DVA A 4 25.851 27.658 16.361 1.00 0.00 H new HETATM 0 HA DVA A 4 26.123 26.097 18.894 1.00 0.00 H new HETATM 61 N DPR A 5 27.617 24.360 17.776 1.00 0.00 N HETATM 62 CA DPR A 5 28.463 23.409 17.082 1.00 0.00 C HETATM 63 CB DPR A 5 28.542 22.211 18.022 1.00 0.00 C HETATM 64 CG DPR A 5 28.652 22.981 19.338 1.00 0.00 C HETATM 65 CD DPR A 5 27.717 24.188 19.208 1.00 0.00 C HETATM 66 C DPR A 5 29.884 23.960 16.961 1.00 0.00 C HETATM 67 O DPR A 5 30.237 24.969 17.558 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.363 22.354 20.181 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.678 23.301 19.517 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.128 25.073 19.694 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.744 23.998 19.662 1.00 0.00 H new HETATM 0 HB3 DPR A 5 27.659 21.574 17.974 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.405 21.574 17.828 1.00 0.00 H new HETATM 0 HA DPR A 5 28.074 23.184 16.089 1.00 0.00 H new ATOM 75 N ARG A 6 30.578 23.400 15.967 1.00 0.00 N ATOM 76 CA ARG A 6 31.530 24.031 15.093 1.00 0.00 C ATOM 77 C ARG A 6 30.927 24.772 13.904 1.00 0.00 C ATOM 78 O ARG A 6 31.543 25.621 13.265 1.00 0.00 O ATOM 79 CB ARG A 6 32.513 22.983 14.577 1.00 0.00 C ATOM 80 CG ARG A 6 33.203 22.181 15.663 1.00 0.00 C ATOM 81 CD ARG A 6 34.336 21.306 15.137 1.00 0.00 C ATOM 82 NE ARG A 6 33.887 20.105 14.437 1.00 0.00 N ATOM 83 CZ ARG A 6 33.458 18.986 15.025 1.00 0.00 C ATOM 84 NH1 ARG A 6 32.987 17.939 14.336 1.00 0.00 N ATOM 85 NH2 ARG A 6 33.571 18.812 16.350 1.00 0.00 N ATOM 0 H ARG A 6 30.468 22.410 15.747 1.00 0.00 H new ATOM 0 HA ARG A 6 32.022 24.792 15.699 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.981 22.297 13.919 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.271 23.481 13.973 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.599 22.864 16.414 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.468 21.550 16.162 1.00 0.00 H new ATOM 0 HD2 ARG A 6 34.954 21.898 14.461 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.970 21.011 15.973 1.00 0.00 H new ATOM 0 HE ARG A 6 33.903 20.123 13.417 1.00 0.00 H new ATOM 0 HH11 ARG A 6 32.945 17.976 13.318 1.00 0.00 H new ATOM 0 HH12 ARG A 6 32.670 17.104 14.830 1.00 0.00 H new ATOM 0 HH21 ARG A 6 33.991 19.542 16.926 1.00 0.00 H new ATOM 0 HH22 ARG A 6 33.237 17.950 16.781 1.00 0.00 H new HETATM 99 N DLE A 7 29.660 24.495 13.600 1.00 0.00 N HETATM 100 CA DLE A 7 28.952 24.979 12.425 1.00 0.00 C HETATM 101 CB DLE A 7 27.926 26.073 12.692 1.00 0.00 C HETATM 102 CG DLE A 7 28.482 27.399 13.189 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.387 28.087 12.169 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.381 28.335 13.665 1.00 0.00 C HETATM 105 C DLE A 7 28.317 23.830 11.656 1.00 0.00 C HETATM 106 O DLE A 7 27.784 22.937 12.303 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.697 28.540 12.842 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.834 27.867 14.484 1.00 0.00 H new HETATM 0 HD21 DLE A 7 27.822 29.270 14.011 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.233 27.440 11.938 1.00 0.00 H new HETATM 0 HD12 DLE A 7 28.823 28.286 11.258 1.00 0.00 H new HETATM 0 HD11 DLE A 7 29.752 29.027 12.582 1.00 0.00 H new HETATM 0 HG DLE A 7 29.107 27.155 14.048 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.371 26.256 11.772 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.211 25.702 13.427 1.00 0.00 H new HETATM 0 HA DLE A 7 29.723 25.451 11.816 1.00 0.00 H new HETATM 118 N DTH A 8 28.357 23.847 10.319 1.00 0.00 N HETATM 119 CA DTH A 8 27.954 22.793 9.412 1.00 0.00 C HETATM 120 CB DTH A 8 28.607 22.921 8.039 1.00 0.00 C HETATM 121 CG2 DTH A 8 30.128 22.795 8.052 1.00 0.00 C HETATM 122 OG1 DTH A 8 28.186 21.870 7.188 1.00 0.00 O HETATM 123 C DTH A 8 26.450 22.622 9.499 1.00 0.00 C HETATM 124 O DTH A 8 25.817 23.665 9.387 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.553 23.578 8.681 1.00 0.00 H new HETATM 0 HG22 DTH A 8 30.409 21.819 8.448 1.00 0.00 H new HETATM 0 HG21 DTH A 8 30.510 22.898 7.036 1.00 0.00 H new HETATM 0 HG1 DTH A 8 28.613 21.968 6.311 1.00 0.00 H new HETATM 0 HB DTH A 8 28.310 23.914 7.703 1.00 0.00 H new HETATM 0 HA DTH A 8 28.350 21.823 9.712 1.00 0.00 H new HETATM 0 H DTH A 8 29.010 24.566 10.008 1.00 0.00 H new ATOM 132 N PRO A 9 25.845 21.462 9.815 1.00 0.00 N ATOM 133 CA PRO A 9 24.424 21.391 10.080 1.00 0.00 C ATOM 134 C PRO A 9 23.958 21.713 11.490 1.00 0.00 C ATOM 135 O PRO A 9 22.759 21.574 11.717 1.00 0.00 O ATOM 136 CB PRO A 9 24.039 19.953 9.741 1.00 0.00 C ATOM 137 CG PRO A 9 25.340 19.226 10.077 1.00 0.00 C ATOM 138 CD PRO A 9 26.476 20.168 9.671 1.00 0.00 C ATOM 0 HA PRO A 9 23.942 22.167 9.485 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.200 19.597 10.339 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.757 19.836 8.695 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.391 18.991 11.140 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.407 18.281 9.538 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.347 20.062 10.318 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.813 19.988 8.650 1.00 0.00 H new ATOM 146 N GLU A 10 24.739 22.395 12.328 1.00 0.00 N ATOM 147 CA GLU A 10 24.338 22.738 13.684 1.00 0.00 C ATOM 148 C GLU A 10 23.986 24.199 13.932 1.00 0.00 C ATOM 149 O GLU A 10 23.712 24.570 15.067 1.00 0.00 O ATOM 150 CB GLU A 10 25.462 22.353 14.625 1.00 0.00 C ATOM 151 CG GLU A 10 25.844 20.880 14.552 1.00 0.00 C ATOM 152 CD GLU A 10 24.810 19.951 15.188 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.022 19.289 14.484 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.814 19.904 16.431 1.00 0.00 O ATOM 0 H GLU A 10 25.672 22.725 12.080 1.00 0.00 H new ATOM 0 HA GLU A 10 23.414 22.186 13.858 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.339 22.958 14.396 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.167 22.593 15.647 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.980 20.599 13.508 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.804 20.736 15.048 1.00 0.00 H new TER 161 GLU A 10