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+ 132:sc= -0.106 (180deg=-0.745) USER MOD Single : A 8 DTH OG1 : rot 180:sc= -0.0106 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.929 25.232 12.688 1.00 0.00 N ATOM 2 CA ALA A 1 22.896 26.667 12.927 1.00 0.00 C ATOM 3 C ALA A 1 21.898 27.171 13.953 1.00 0.00 C ATOM 4 O ALA A 1 21.979 28.269 14.510 1.00 0.00 O ATOM 5 CB ALA A 1 22.858 27.572 11.698 1.00 0.00 C ATOM 0 H3 ALA A 1 22.913 25.050 11.664 1.00 0.00 H new ATOM 0 HA ALA A 1 23.889 26.759 13.368 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.836 28.615 12.015 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.745 27.396 11.089 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.966 27.352 11.111 1.00 0.00 H new ATOM 11 N ALA A 2 20.992 26.251 14.304 1.00 0.00 N ATOM 12 CA ALA A 2 19.976 26.453 15.315 1.00 0.00 C ATOM 13 C ALA A 2 20.437 26.158 16.738 1.00 0.00 C ATOM 14 O ALA A 2 19.702 26.300 17.714 1.00 0.00 O ATOM 15 CB ALA A 2 18.736 25.642 14.965 1.00 0.00 C ATOM 0 H ALA A 2 20.954 25.326 13.876 1.00 0.00 H new ATOM 0 HA ALA A 2 19.743 27.518 15.309 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.973 25.796 15.728 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.352 25.964 13.997 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.994 24.584 14.919 1.00 0.00 H new ATOM 21 N ARG A 3 21.695 25.693 16.793 1.00 0.00 N ATOM 22 CA ARG A 3 22.308 25.168 17.995 1.00 0.00 C ATOM 23 C ARG A 3 23.639 25.852 18.275 1.00 0.00 C ATOM 24 O ARG A 3 23.938 26.245 19.398 1.00 0.00 O ATOM 25 CB ARG A 3 22.385 23.648 17.898 1.00 0.00 C ATOM 26 CG ARG A 3 22.824 22.925 19.170 1.00 0.00 C ATOM 27 CD ARG A 3 22.962 21.405 19.176 1.00 0.00 C ATOM 28 NE ARG A 3 24.236 20.985 18.599 1.00 0.00 N ATOM 29 CZ ARG A 3 25.374 20.771 19.271 1.00 0.00 C ATOM 30 NH1 ARG A 3 26.447 20.426 18.535 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.565 21.029 20.573 1.00 0.00 N ATOM 0 H ARG A 3 22.314 25.677 15.983 1.00 0.00 H new ATOM 0 HA ARG A 3 21.693 25.395 18.866 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.405 23.271 17.607 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.077 23.388 17.097 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.789 23.339 19.461 1.00 0.00 H new ATOM 0 HG3 ARG A 3 22.114 23.189 19.954 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.884 21.035 20.198 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.141 20.961 18.613 1.00 0.00 H new ATOM 0 HE ARG A 3 24.261 20.841 17.590 1.00 0.00 H new ATOM 0 HH11 ARG A 3 26.364 20.341 17.522 1.00 0.00 H new ATOM 0 HH12 ARG A 3 27.343 20.250 18.990 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.807 21.420 21.132 1.00 0.00 H new ATOM 0 HH22 ARG A 3 26.468 20.834 21.004 1.00 0.00 H new HETATM 45 N DVA A 4 24.563 25.874 17.317 1.00 0.00 N HETATM 46 CA DVA A 4 25.957 26.212 17.540 1.00 0.00 C HETATM 47 CB DVA A 4 26.275 27.432 16.674 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.351 28.597 17.002 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.724 27.884 16.748 1.00 0.00 C HETATM 50 C DVA A 4 26.894 25.075 17.180 1.00 0.00 C HETATM 51 O DVA A 4 26.995 24.773 15.995 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.971 28.148 17.776 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.375 27.076 16.415 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.867 28.753 16.106 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.317 28.303 16.822 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.472 28.874 18.049 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.602 29.449 16.370 1.00 0.00 H new HETATM 0 HB DVA A 4 26.104 27.105 15.648 1.00 0.00 H new HETATM 0 HA DVA A 4 26.106 26.417 18.600 1.00 0.00 H new HETATM 61 N DPR A 5 27.659 24.412 18.048 1.00 0.00 N HETATM 62 CA DPR A 5 28.737 23.509 17.726 1.00 0.00 C HETATM 63 CB DPR A 5 28.985 22.801 19.056 1.00 0.00 C HETATM 64 CG DPR A 5 28.675 23.876 20.090 1.00 0.00 C HETATM 65 CD DPR A 5 27.445 24.549 19.477 1.00 0.00 C HETATM 66 C DPR A 5 29.971 24.199 17.138 1.00 0.00 C HETATM 67 O DPR A 5 30.425 25.203 17.687 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.463 23.451 21.071 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.503 24.573 20.217 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.371 25.595 19.773 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.522 24.062 19.793 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.339 21.931 19.175 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.013 22.449 19.138 1.00 0.00 H new HETATM 0 HA DPR A 5 28.487 22.816 16.923 1.00 0.00 H new ATOM 75 N ARG A 6 30.506 23.699 16.022 1.00 0.00 N ATOM 76 CA ARG A 6 31.582 24.394 15.338 1.00 0.00 C ATOM 77 C ARG A 6 31.255 24.877 13.930 1.00 0.00 C ATOM 78 O ARG A 6 31.922 25.748 13.363 1.00 0.00 O ATOM 79 CB ARG A 6 32.814 23.499 15.292 1.00 0.00 C ATOM 80 CG ARG A 6 33.250 22.932 16.644 1.00 0.00 C ATOM 81 CD ARG A 6 34.594 22.258 16.430 1.00 0.00 C ATOM 82 NE ARG A 6 34.466 21.045 15.618 1.00 0.00 N ATOM 83 CZ ARG A 6 34.416 19.831 16.151 1.00 0.00 C ATOM 84 NH1 ARG A 6 34.474 18.753 15.349 1.00 0.00 N ATOM 85 NH2 ARG A 6 34.036 19.560 17.411 1.00 0.00 N ATOM 0 H ARG A 6 30.212 22.827 15.583 1.00 0.00 H new ATOM 0 HA ARG A 6 31.759 25.298 15.921 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.617 22.669 14.613 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.642 24.067 14.869 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.330 23.725 17.387 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.516 22.218 17.018 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.277 22.953 15.941 1.00 0.00 H new ATOM 0 HD3 ARG A 6 35.033 22.006 17.395 1.00 0.00 H new ATOM 0 HE ARG A 6 34.413 21.138 14.604 1.00 0.00 H new ATOM 0 HH11 ARG A 6 34.556 18.872 14.339 1.00 0.00 H new ATOM 0 HH12 ARG A 6 34.436 17.816 15.750 1.00 0.00 H new ATOM 0 HH21 ARG A 6 33.758 20.318 18.034 1.00 0.00 H new ATOM 0 HH22 ARG A 6 34.025 18.596 17.744 1.00 0.00 H new HETATM 99 N DLE A 7 30.222 24.226 13.370 1.00 0.00 N HETATM 100 CA DLE A 7 29.721 24.540 12.049 1.00 0.00 C HETATM 101 CB DLE A 7 28.904 25.826 12.100 1.00 0.00 C HETATM 102 CG DLE A 7 27.731 26.108 13.023 1.00 0.00 C HETATM 103 CD1 DLE A 7 27.430 27.601 12.996 1.00 0.00 C HETATM 104 CD2 DLE A 7 26.436 25.375 12.674 1.00 0.00 C HETATM 105 C DLE A 7 28.847 23.419 11.490 1.00 0.00 C HETATM 106 O DLE A 7 28.224 22.614 12.184 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.116 25.659 11.671 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.606 24.299 12.710 1.00 0.00 H new HETATM 0 HD21 DLE A 7 25.661 25.644 13.392 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.306 28.155 13.334 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.179 27.903 11.979 1.00 0.00 H new HETATM 0 HD11 DLE A 7 26.589 27.815 13.656 1.00 0.00 H new HETATM 0 HG DLE A 7 28.044 25.747 14.003 1.00 0.00 H new HETATM 0 HB3 DLE A 7 29.623 26.623 12.288 1.00 0.00 H new HETATM 0 HB2 DLE A 7 28.523 25.972 11.089 1.00 0.00 H new HETATM 0 HA DLE A 7 30.583 24.661 11.393 1.00 0.00 H new HETATM 118 N DTH A 8 28.830 23.334 10.164 1.00 0.00 N HETATM 119 CA DTH A 8 28.158 22.197 9.569 1.00 0.00 C HETATM 120 CB DTH A 8 28.774 21.886 8.210 1.00 0.00 C HETATM 121 CG2 DTH A 8 30.284 21.657 8.258 1.00 0.00 C HETATM 122 OG1 DTH A 8 28.197 20.702 7.712 1.00 0.00 O HETATM 123 C DTH A 8 26.690 22.589 9.412 1.00 0.00 C HETATM 124 O DTH A 8 26.352 23.660 8.909 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.776 22.552 8.640 1.00 0.00 H new HETATM 0 HG22 DTH A 8 30.504 20.815 8.914 1.00 0.00 H new HETATM 0 HG21 DTH A 8 30.651 21.441 7.255 1.00 0.00 H new HETATM 0 HG1 DTH A 8 28.584 20.492 6.837 1.00 0.00 H new HETATM 0 HB DTH A 8 28.581 22.755 7.581 1.00 0.00 H new HETATM 0 HA DTH A 8 28.257 21.306 10.190 1.00 0.00 H new HETATM 0 H DTH A 8 29.594 23.792 9.667 1.00 0.00 H new ATOM 132 N PRO A 9 25.757 21.713 9.802 1.00 0.00 N ATOM 133 CA PRO A 9 24.326 21.863 9.684 1.00 0.00 C ATOM 134 C PRO A 9 23.525 22.461 10.837 1.00 0.00 C ATOM 135 O PRO A 9 22.305 22.501 10.796 1.00 0.00 O ATOM 136 CB PRO A 9 23.830 20.454 9.371 1.00 0.00 C ATOM 137 CG PRO A 9 24.734 19.606 10.255 1.00 0.00 C ATOM 138 CD PRO A 9 26.039 20.379 10.283 1.00 0.00 C ATOM 0 HA PRO A 9 24.156 22.626 8.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.777 20.326 9.620 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.940 20.206 8.315 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.318 19.487 11.255 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.870 18.605 9.845 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.445 20.413 11.294 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.787 19.894 9.656 1.00 0.00 H new ATOM 146 N GLU A 10 24.183 22.875 11.926 1.00 0.00 N ATOM 147 CA GLU A 10 23.700 22.986 13.286 1.00 0.00 C ATOM 148 C GLU A 10 23.331 24.415 13.660 1.00 0.00 C ATOM 149 O GLU A 10 23.442 24.706 14.854 1.00 0.00 O ATOM 150 CB GLU A 10 24.583 22.283 14.308 1.00 0.00 C ATOM 151 CG GLU A 10 24.964 20.825 14.085 1.00 0.00 C ATOM 152 CD GLU A 10 25.618 20.327 15.363 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.847 19.751 16.164 1.00 0.00 O ATOM 154 OE2 GLU A 10 26.849 20.452 15.509 1.00 0.00 O ATOM 0 H GLU A 10 25.158 23.166 11.859 1.00 0.00 H new ATOM 0 HA GLU A 10 22.764 22.428 13.318 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.508 22.854 14.391 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.081 22.347 15.274 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.082 20.230 13.848 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.648 20.732 13.242 1.00 0.00 H new TER 161 GLU A 10