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+ -166:sc= -0.0515 (180deg=-0.0628) USER MOD Single : A 8 DTH OG1 : rot 180:sc= -0.229 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.137 25.028 13.065 1.00 0.00 N ATOM 2 CA ALA A 1 23.929 26.459 13.152 1.00 0.00 C ATOM 3 C ALA A 1 22.561 26.748 13.754 1.00 0.00 C ATOM 4 O ALA A 1 22.369 27.821 14.319 1.00 0.00 O ATOM 5 CB ALA A 1 24.014 27.079 11.759 1.00 0.00 C ATOM 0 H1 ALA A 1 25.142 24.834 12.882 1.00 0.00 H new ATOM 0 HA ALA A 1 24.701 26.892 13.789 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.857 28.155 11.830 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.998 26.883 11.333 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.248 26.642 11.119 1.00 0.00 H new ATOM 11 N ALA A 2 21.563 25.864 13.740 1.00 0.00 N ATOM 12 CA ALA A 2 20.394 26.000 14.580 1.00 0.00 C ATOM 13 C ALA A 2 20.622 26.108 16.087 1.00 0.00 C ATOM 14 O ALA A 2 19.786 26.572 16.851 1.00 0.00 O ATOM 15 CB ALA A 2 19.511 24.809 14.229 1.00 0.00 C ATOM 0 H ALA A 2 21.551 25.037 13.143 1.00 0.00 H new ATOM 0 HA ALA A 2 19.939 26.968 14.370 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.601 24.842 14.828 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.251 24.848 13.171 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.049 23.884 14.437 1.00 0.00 H new ATOM 21 N ARG A 3 21.755 25.608 16.585 1.00 0.00 N ATOM 22 CA ARG A 3 21.947 25.303 17.988 1.00 0.00 C ATOM 23 C ARG A 3 23.334 25.651 18.507 1.00 0.00 C ATOM 24 O ARG A 3 23.464 26.058 19.660 1.00 0.00 O ATOM 25 CB ARG A 3 21.497 23.896 18.372 1.00 0.00 C ATOM 26 CG ARG A 3 22.138 22.819 17.508 1.00 0.00 C ATOM 27 CD ARG A 3 21.680 21.395 17.809 1.00 0.00 C ATOM 28 NE ARG A 3 22.153 20.454 16.800 1.00 0.00 N ATOM 29 CZ ARG A 3 21.547 20.204 15.631 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.127 19.411 14.721 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.452 20.888 15.256 1.00 0.00 N ATOM 0 H ARG A 3 22.572 25.404 16.009 1.00 0.00 H new ATOM 0 HA ARG A 3 21.270 25.977 18.513 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.744 23.712 19.418 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.413 23.829 18.284 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.926 23.039 16.462 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.220 22.871 17.632 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.048 21.093 18.790 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.591 21.364 17.854 1.00 0.00 H new ATOM 0 HE ARG A 3 23.014 19.945 17.000 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.037 18.992 14.915 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.659 19.226 13.834 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.069 21.611 15.865 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.004 20.684 14.363 1.00 0.00 H new HETATM 45 N DVA A 4 24.341 25.751 17.634 1.00 0.00 N HETATM 46 CA DVA A 4 25.644 26.374 17.790 1.00 0.00 C HETATM 47 CB DVA A 4 25.735 27.755 17.163 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.698 28.723 17.713 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.128 28.391 17.220 1.00 0.00 C HETATM 50 C DVA A 4 26.737 25.394 17.381 1.00 0.00 C HETATM 51 O DVA A 4 26.890 25.227 16.174 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.438 28.495 18.260 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.839 27.757 16.691 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.099 29.374 16.750 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.698 28.335 17.518 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.840 28.836 18.788 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.812 29.692 17.228 1.00 0.00 H new HETATM 0 HB DVA A 4 25.518 27.570 16.111 1.00 0.00 H new HETATM 0 HA DVA A 4 25.804 26.592 18.846 1.00 0.00 H new HETATM 61 N DPR A 5 27.579 24.802 18.223 1.00 0.00 N HETATM 62 CA DPR A 5 28.630 23.917 17.749 1.00 0.00 C HETATM 63 CB DPR A 5 29.273 23.322 19.001 1.00 0.00 C HETATM 64 CG DPR A 5 28.119 23.322 19.999 1.00 0.00 C HETATM 65 CD DPR A 5 27.336 24.590 19.637 1.00 0.00 C HETATM 66 C DPR A 5 29.616 24.470 16.734 1.00 0.00 C HETATM 67 O DPR A 5 29.853 25.675 16.672 1.00 0.00 O HETATM 0 HG3 DPR A 5 27.503 22.428 19.901 1.00 0.00 H new HETATM 0 HG2 DPR A 5 28.478 23.351 21.028 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.675 25.442 20.226 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.272 24.466 19.839 1.00 0.00 H new HETATM 0 HB3 DPR A 5 29.654 22.317 18.822 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.112 23.924 19.351 1.00 0.00 H new HETATM 0 HA DPR A 5 28.175 23.151 17.122 1.00 0.00 H new ATOM 75 N ARG A 6 30.342 23.585 16.044 1.00 0.00 N ATOM 76 CA ARG A 6 31.445 23.791 15.129 1.00 0.00 C ATOM 77 C ARG A 6 31.063 24.289 13.741 1.00 0.00 C ATOM 78 O ARG A 6 31.931 24.831 13.057 1.00 0.00 O ATOM 79 CB ARG A 6 32.238 22.484 15.174 1.00 0.00 C ATOM 80 CG ARG A 6 33.689 22.569 14.693 1.00 0.00 C ATOM 81 CD ARG A 6 34.371 21.261 15.099 1.00 0.00 C ATOM 82 NE ARG A 6 33.786 20.083 14.466 1.00 0.00 N ATOM 83 CZ ARG A 6 34.127 18.807 14.705 1.00 0.00 C ATOM 84 NH1 ARG A 6 33.857 17.812 13.849 1.00 0.00 N ATOM 85 NH2 ARG A 6 34.669 18.379 15.857 1.00 0.00 N ATOM 0 H ARG A 6 30.137 22.590 16.132 1.00 0.00 H new ATOM 0 HA ARG A 6 32.065 24.631 15.442 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.236 22.115 16.200 1.00 0.00 H new ATOM 0 HB3 ARG A 6 31.717 21.743 14.567 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.730 22.706 13.612 1.00 0.00 H new ATOM 0 HG3 ARG A 6 34.195 23.424 15.142 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.429 21.316 14.841 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.312 21.150 16.182 1.00 0.00 H new ATOM 0 HE ARG A 6 33.050 20.244 13.778 1.00 0.00 H new ATOM 0 HH11 ARG A 6 33.373 18.010 12.973 1.00 0.00 H new ATOM 0 HH12 ARG A 6 34.136 16.857 14.073 1.00 0.00 H new ATOM 0 HH21 ARG A 6 34.844 19.039 16.615 1.00 0.00 H new ATOM 0 HH22 ARG A 6 34.905 17.394 15.974 1.00 0.00 H new HETATM 99 N DLE A 7 29.814 24.061 13.352 1.00 0.00 N HETATM 100 CA DLE A 7 29.215 24.552 12.125 1.00 0.00 C HETATM 101 CB DLE A 7 28.272 25.712 12.423 1.00 0.00 C HETATM 102 CG DLE A 7 28.909 26.866 13.201 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.824 27.789 12.401 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.872 27.907 13.605 1.00 0.00 C HETATM 105 C DLE A 7 28.484 23.470 11.325 1.00 0.00 C HETATM 106 O DLE A 7 28.000 22.508 11.919 1.00 0.00 O HETATM 0 HD23 DLE A 7 27.398 28.314 12.712 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.116 27.441 14.237 1.00 0.00 H new HETATM 0 HD21 DLE A 7 28.360 28.712 14.155 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.651 27.212 11.986 1.00 0.00 H new HETATM 0 HD12 DLE A 7 29.259 28.248 11.590 1.00 0.00 H new HETATM 0 HD11 DLE A 7 30.217 28.568 13.055 1.00 0.00 H new HETATM 0 HG DLE A 7 29.421 26.316 13.991 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.882 26.098 11.481 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.421 25.335 12.990 1.00 0.00 H new HETATM 0 HA DLE A 7 30.039 24.895 11.499 1.00 0.00 H new HETATM 118 N DTH A 8 28.362 23.752 10.027 1.00 0.00 N HETATM 119 CA DTH A 8 27.609 22.867 9.152 1.00 0.00 C HETATM 120 CB DTH A 8 27.881 23.312 7.712 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.227 22.941 7.089 1.00 0.00 C HETATM 122 OG1 DTH A 8 26.930 22.642 6.919 1.00 0.00 O HETATM 123 C DTH A 8 26.135 23.007 9.498 1.00 0.00 C HETATM 124 O DTH A 8 25.685 24.136 9.666 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.033 23.379 7.678 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.335 21.856 7.075 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.274 23.323 6.069 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.054 22.890 5.979 1.00 0.00 H new HETATM 0 HB DTH A 8 27.852 24.401 7.745 1.00 0.00 H new HETATM 0 HA DTH A 8 27.898 21.823 9.269 1.00 0.00 H new HETATM 0 H DTH A 8 28.932 24.498 9.629 1.00 0.00 H new ATOM 132 N PRO A 9 25.317 21.974 9.683 1.00 0.00 N ATOM 133 CA PRO A 9 23.911 21.988 10.035 1.00 0.00 C ATOM 134 C PRO A 9 23.663 22.343 11.494 1.00 0.00 C ATOM 135 O PRO A 9 22.543 22.662 11.896 1.00 0.00 O ATOM 136 CB PRO A 9 23.396 20.574 9.755 1.00 0.00 C ATOM 137 CG PRO A 9 24.411 19.862 8.876 1.00 0.00 C ATOM 138 CD PRO A 9 25.678 20.659 9.179 1.00 0.00 C ATOM 0 HA PRO A 9 23.397 22.753 9.453 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.254 20.030 10.689 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.426 20.614 9.259 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.515 18.809 9.138 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.142 19.903 7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.285 20.131 9.914 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.283 20.757 8.277 1.00 0.00 H new ATOM 146 N GLU A 10 24.704 22.416 12.320 1.00 0.00 N ATOM 147 CA GLU A 10 24.636 22.740 13.730 1.00 0.00 C ATOM 148 C GLU A 10 24.095 24.130 14.048 1.00 0.00 C ATOM 149 O GLU A 10 23.728 24.311 15.204 1.00 0.00 O ATOM 150 CB GLU A 10 26.013 22.609 14.385 1.00 0.00 C ATOM 151 CG GLU A 10 26.606 21.213 14.351 1.00 0.00 C ATOM 152 CD GLU A 10 25.914 20.210 15.259 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.362 20.050 16.420 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.859 19.638 14.915 1.00 0.00 O ATOM 0 H GLU A 10 25.658 22.242 12.004 1.00 0.00 H new ATOM 0 HA GLU A 10 23.926 22.018 14.134 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.702 23.293 13.889 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.937 22.931 15.424 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.570 20.842 13.327 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.658 21.272 14.631 1.00 0.00 H new TER 161 GLU A 10