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+ -119:sc= -0.275 (180deg=-2.28!) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.890 24.567 12.676 1.00 0.00 N ATOM 2 CA ALA A 1 23.020 26.008 12.547 1.00 0.00 C ATOM 3 C ALA A 1 22.162 26.867 13.465 1.00 0.00 C ATOM 4 O ALA A 1 22.442 28.067 13.557 1.00 0.00 O ATOM 5 CB ALA A 1 22.795 26.377 11.085 1.00 0.00 C ATOM 0 H3 ALA A 1 23.806 24.159 12.951 1.00 0.00 H new ATOM 0 HA ALA A 1 24.030 26.242 12.884 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.888 27.456 10.964 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.539 25.877 10.465 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.797 26.062 10.780 1.00 0.00 H new ATOM 11 N ALA A 2 21.182 26.297 14.166 1.00 0.00 N ATOM 12 CA ALA A 2 20.439 26.867 15.268 1.00 0.00 C ATOM 13 C ALA A 2 20.637 26.166 16.612 1.00 0.00 C ATOM 14 O ALA A 2 19.808 26.342 17.502 1.00 0.00 O ATOM 15 CB ALA A 2 18.988 27.101 14.871 1.00 0.00 C ATOM 0 H ALA A 2 20.870 25.350 13.954 1.00 0.00 H new ATOM 0 HA ALA A 2 20.873 27.846 15.469 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.445 27.530 15.713 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.948 27.788 14.026 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.530 26.153 14.590 1.00 0.00 H new ATOM 21 N ARG A 3 21.746 25.455 16.812 1.00 0.00 N ATOM 22 CA ARG A 3 22.202 25.021 18.124 1.00 0.00 C ATOM 23 C ARG A 3 23.545 25.674 18.438 1.00 0.00 C ATOM 24 O ARG A 3 23.595 26.259 19.513 1.00 0.00 O ATOM 25 CB ARG A 3 22.275 23.499 18.191 1.00 0.00 C ATOM 26 CG ARG A 3 22.452 23.023 19.633 1.00 0.00 C ATOM 27 CD ARG A 3 22.253 21.527 19.884 1.00 0.00 C ATOM 28 NE ARG A 3 23.213 20.759 19.102 1.00 0.00 N ATOM 29 CZ ARG A 3 23.047 19.490 18.700 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.847 18.951 17.764 1.00 0.00 N ATOM 31 NH2 ARG A 3 22.118 18.633 19.153 1.00 0.00 N ATOM 0 H ARG A 3 22.360 25.162 16.052 1.00 0.00 H new ATOM 0 HA ARG A 3 21.486 25.337 18.883 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.366 23.069 17.771 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.106 23.144 17.582 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.455 23.294 19.962 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.751 23.571 20.262 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.377 21.308 20.945 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.237 21.237 19.615 1.00 0.00 H new ATOM 0 HE ARG A 3 24.082 21.224 18.839 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.593 19.508 17.349 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.708 17.985 17.469 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.456 18.931 19.869 1.00 0.00 H new ATOM 0 HH22 ARG A 3 22.075 17.684 18.781 1.00 0.00 H new HETATM 45 N DVA A 4 24.531 25.608 17.532 1.00 0.00 N HETATM 46 CA DVA A 4 25.780 26.329 17.615 1.00 0.00 C HETATM 47 CB DVA A 4 25.859 27.480 16.623 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.767 28.529 16.799 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.199 28.221 16.686 1.00 0.00 C HETATM 50 C DVA A 4 26.861 25.276 17.420 1.00 0.00 C HETATM 51 O DVA A 4 26.658 24.629 16.390 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.341 28.631 17.686 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.009 27.528 16.459 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.201 29.032 15.958 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.790 28.062 16.671 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.835 28.961 17.797 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.894 29.315 16.054 1.00 0.00 H new HETATM 0 HB DVA A 4 25.733 26.985 15.660 1.00 0.00 H new HETATM 0 HA DVA A 4 25.897 26.828 18.577 1.00 0.00 H new HETATM 61 N DPR A 5 27.860 25.070 18.280 1.00 0.00 N HETATM 62 CA DPR A 5 28.904 24.110 18.000 1.00 0.00 C HETATM 63 CB DPR A 5 29.671 23.954 19.305 1.00 0.00 C HETATM 64 CG DPR A 5 29.523 25.337 19.942 1.00 0.00 C HETATM 65 CD DPR A 5 28.090 25.682 19.577 1.00 0.00 C HETATM 66 C DPR A 5 29.796 24.530 16.836 1.00 0.00 C HETATM 67 O DPR A 5 30.048 25.721 16.694 1.00 0.00 O HETATM 0 HG3 DPR A 5 29.677 25.311 21.021 1.00 0.00 H new HETATM 0 HG2 DPR A 5 30.235 26.055 19.535 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.946 26.761 19.532 1.00 0.00 H new HETATM 0 HD2 DPR A 5 27.392 25.298 20.321 1.00 0.00 H new HETATM 0 HB3 DPR A 5 29.248 23.170 19.933 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.716 23.696 19.133 1.00 0.00 H new HETATM 0 HA DPR A 5 28.487 23.158 17.672 1.00 0.00 H new ATOM 75 N ARG A 6 30.466 23.534 16.255 1.00 0.00 N ATOM 76 CA ARG A 6 31.521 23.871 15.321 1.00 0.00 C ATOM 77 C ARG A 6 31.194 24.449 13.954 1.00 0.00 C ATOM 78 O ARG A 6 32.114 24.993 13.336 1.00 0.00 O ATOM 79 CB ARG A 6 32.485 22.696 15.186 1.00 0.00 C ATOM 80 CG ARG A 6 33.121 22.028 16.405 1.00 0.00 C ATOM 81 CD ARG A 6 34.071 20.854 16.156 1.00 0.00 C ATOM 82 NE ARG A 6 33.575 19.879 15.187 1.00 0.00 N ATOM 83 CZ ARG A 6 33.408 18.565 15.429 1.00 0.00 C ATOM 84 NH1 ARG A 6 32.772 17.847 14.494 1.00 0.00 N ATOM 85 NH2 ARG A 6 33.749 17.885 16.533 1.00 0.00 N ATOM 0 H ARG A 6 30.304 22.539 16.408 1.00 0.00 H new ATOM 0 HA ARG A 6 31.959 24.745 15.803 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.955 21.915 14.640 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.303 23.032 14.549 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.668 22.791 16.959 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.318 21.678 17.053 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.028 21.243 15.807 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.259 20.346 17.102 1.00 0.00 H new ATOM 0 HE ARG A 6 33.337 20.220 14.256 1.00 0.00 H new ATOM 0 HH11 ARG A 6 32.438 18.300 13.643 1.00 0.00 H new ATOM 0 HH12 ARG A 6 32.622 16.848 14.633 1.00 0.00 H new ATOM 0 HH21 ARG A 6 34.191 18.370 17.314 1.00 0.00 H new ATOM 0 HH22 ARG A 6 33.567 16.883 16.592 1.00 0.00 H new HETATM 99 N DLE A 7 29.917 24.473 13.551 1.00 0.00 N HETATM 100 CA DLE A 7 29.517 24.858 12.218 1.00 0.00 C HETATM 101 CB DLE A 7 29.269 26.354 12.095 1.00 0.00 C HETATM 102 CG DLE A 7 28.126 26.912 12.942 1.00 0.00 C HETATM 103 CD1 DLE A 7 28.037 28.418 12.736 1.00 0.00 C HETATM 104 CD2 DLE A 7 26.811 26.148 12.801 1.00 0.00 C HETATM 105 C DLE A 7 28.550 23.880 11.555 1.00 0.00 C HETATM 106 O DLE A 7 27.961 23.130 12.334 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.483 26.178 11.762 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.958 25.112 13.106 1.00 0.00 H new HETATM 0 HD21 DLE A 7 26.053 26.609 13.435 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.976 28.883 13.038 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.849 28.631 11.684 1.00 0.00 H new HETATM 0 HD11 DLE A 7 27.223 28.820 13.339 1.00 0.00 H new HETATM 0 HG DLE A 7 28.357 26.746 13.994 1.00 0.00 H new HETATM 0 HB3 DLE A 7 30.186 26.878 12.365 1.00 0.00 H new HETATM 0 HB2 DLE A 7 29.067 26.585 11.049 1.00 0.00 H new HETATM 0 HA DLE A 7 30.368 24.733 11.549 1.00 0.00 H new HETATM 118 N DTH A 8 28.523 23.744 10.226 1.00 0.00 N HETATM 119 CA DTH A 8 27.926 22.630 9.527 1.00 0.00 C HETATM 120 CB DTH A 8 28.539 22.498 8.130 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.622 21.433 8.011 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.671 22.089 7.094 1.00 0.00 O HETATM 123 C DTH A 8 26.415 22.823 9.506 1.00 0.00 C HETATM 124 O DTH A 8 25.992 23.970 9.392 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.439 21.667 8.694 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.204 20.459 8.266 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.999 21.410 6.988 1.00 0.00 H new HETATM 0 HG1 DTH A 8 28.168 22.041 6.251 1.00 0.00 H new HETATM 0 HB DTH A 8 28.885 23.525 8.016 1.00 0.00 H new HETATM 0 HA DTH A 8 28.132 21.690 10.039 1.00 0.00 H new HETATM 0 H DTH A 8 29.243 24.305 9.771 1.00 0.00 H new ATOM 132 N PRO A 9 25.598 21.771 9.570 1.00 0.00 N ATOM 133 CA PRO A 9 24.146 21.836 9.507 1.00 0.00 C ATOM 134 C PRO A 9 23.576 22.166 10.880 1.00 0.00 C ATOM 135 O PRO A 9 22.367 22.323 10.988 1.00 0.00 O ATOM 136 CB PRO A 9 23.678 20.512 8.909 1.00 0.00 C ATOM 137 CG PRO A 9 24.744 19.582 9.480 1.00 0.00 C ATOM 138 CD PRO A 9 26.037 20.391 9.475 1.00 0.00 C ATOM 0 HA PRO A 9 23.780 22.639 8.868 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.672 20.241 9.229 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.674 20.524 7.819 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.485 19.262 10.489 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.843 18.681 8.875 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.679 20.119 10.313 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.611 20.218 8.565 1.00 0.00 H new ATOM 146 N GLU A 10 24.378 22.328 11.944 1.00 0.00 N ATOM 147 CA GLU A 10 23.904 22.462 13.301 1.00 0.00 C ATOM 148 C GLU A 10 23.457 23.874 13.667 1.00 0.00 C ATOM 149 O GLU A 10 23.429 24.324 14.803 1.00 0.00 O ATOM 150 CB GLU A 10 24.950 21.903 14.251 1.00 0.00 C ATOM 151 CG GLU A 10 24.945 20.381 14.374 1.00 0.00 C ATOM 152 CD GLU A 10 26.066 20.019 15.341 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.916 20.111 16.578 1.00 0.00 O ATOM 154 OE2 GLU A 10 27.132 19.602 14.844 1.00 0.00 O ATOM 0 H GLU A 10 25.394 22.368 11.867 1.00 0.00 H new ATOM 0 HA GLU A 10 22.990 21.875 13.396 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.936 22.224 13.915 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.793 22.335 15.239 1.00 0.00 H new ATOM 0 HG2 GLU A 10 23.984 20.025 14.745 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.105 19.913 13.403 1.00 0.00 H new TER 161 GLU A 10