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+ -132:sc= 0 (180deg=-0.0383) USER MOD Single : A 8 DTH OG1 : rot 180:sc= -0.79 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.648 25.428 12.914 1.00 0.00 N ATOM 2 CA ALA A 1 23.303 26.816 13.177 1.00 0.00 C ATOM 3 C ALA A 1 22.062 27.177 13.989 1.00 0.00 C ATOM 4 O ALA A 1 22.008 28.315 14.447 1.00 0.00 O ATOM 5 CB ALA A 1 23.440 27.631 11.890 1.00 0.00 C ATOM 0 H1 ALA A 1 24.654 25.274 13.127 1.00 0.00 H new ATOM 0 HA ALA A 1 24.044 27.098 13.925 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.181 28.671 12.089 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.468 27.575 11.532 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.769 27.229 11.131 1.00 0.00 H new ATOM 11 N ALA A 2 21.183 26.228 14.319 1.00 0.00 N ATOM 12 CA ALA A 2 20.169 26.478 15.323 1.00 0.00 C ATOM 13 C ALA A 2 20.607 26.106 16.728 1.00 0.00 C ATOM 14 O ALA A 2 20.185 26.679 17.726 1.00 0.00 O ATOM 15 CB ALA A 2 18.874 25.762 14.923 1.00 0.00 C ATOM 0 H ALA A 2 21.159 25.295 13.908 1.00 0.00 H new ATOM 0 HA ALA A 2 19.994 27.553 15.358 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.108 25.948 15.676 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.533 26.138 13.958 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.059 24.690 14.850 1.00 0.00 H new ATOM 21 N ARG A 3 21.500 25.125 16.920 1.00 0.00 N ATOM 22 CA ARG A 3 22.095 24.624 18.137 1.00 0.00 C ATOM 23 C ARG A 3 23.356 25.406 18.478 1.00 0.00 C ATOM 24 O ARG A 3 23.478 25.713 19.663 1.00 0.00 O ATOM 25 CB ARG A 3 22.447 23.140 18.050 1.00 0.00 C ATOM 26 CG ARG A 3 22.688 22.455 19.391 1.00 0.00 C ATOM 27 CD ARG A 3 23.035 20.965 19.375 1.00 0.00 C ATOM 28 NE ARG A 3 24.289 20.631 18.696 1.00 0.00 N ATOM 29 CZ ARG A 3 25.489 20.435 19.273 1.00 0.00 C ATOM 30 NH1 ARG A 3 26.513 19.932 18.570 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.734 20.600 20.577 1.00 0.00 N ATOM 0 H ARG A 3 21.857 24.609 16.116 1.00 0.00 H new ATOM 0 HA ARG A 3 21.346 24.752 18.919 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.640 22.620 17.533 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.341 23.029 17.437 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.497 22.983 19.897 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.793 22.585 20.000 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.090 20.609 20.404 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.222 20.423 18.892 1.00 0.00 H new ATOM 0 HE ARG A 3 24.249 20.537 17.681 1.00 0.00 H new ATOM 0 HH11 ARG A 3 26.388 19.693 17.586 1.00 0.00 H new ATOM 0 HH12 ARG A 3 27.418 19.788 19.019 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.984 20.893 21.204 1.00 0.00 H new ATOM 0 HH22 ARG A 3 26.670 20.433 20.945 1.00 0.00 H new HETATM 45 N DVA A 4 24.224 25.686 17.509 1.00 0.00 N HETATM 46 CA DVA A 4 25.480 26.393 17.614 1.00 0.00 C HETATM 47 CB DVA A 4 25.341 27.678 16.797 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.134 28.438 17.334 1.00 0.00 C HETATM 49 CG2 DVA A 4 26.581 28.571 16.768 1.00 0.00 C HETATM 50 C DVA A 4 26.656 25.527 17.192 1.00 0.00 C HETATM 51 O DVA A 4 26.931 25.350 16.006 1.00 0.00 O HETATM 0 HG23 DVA A 4 26.833 28.876 17.783 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.416 28.020 16.337 1.00 0.00 H new HETATM 0 HG21 DVA A 4 26.379 29.455 16.163 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.240 27.823 17.229 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.291 28.673 18.387 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.006 29.363 16.771 1.00 0.00 H new HETATM 0 HB DVA A 4 25.209 27.387 15.755 1.00 0.00 H new HETATM 0 HA DVA A 4 25.699 26.649 18.651 1.00 0.00 H new HETATM 61 N DPR A 5 27.476 24.950 18.077 1.00 0.00 N HETATM 62 CA DPR A 5 28.577 24.068 17.748 1.00 0.00 C HETATM 63 CB DPR A 5 29.085 23.303 18.959 1.00 0.00 C HETATM 64 CG DPR A 5 28.497 24.094 20.129 1.00 0.00 C HETATM 65 CD DPR A 5 27.321 24.838 19.511 1.00 0.00 C HETATM 66 C DPR A 5 29.740 24.673 16.977 1.00 0.00 C HETATM 67 O DPR A 5 30.264 25.760 17.248 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.174 23.435 20.935 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.228 24.783 20.553 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.243 25.832 19.951 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.393 24.314 19.741 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.742 22.268 18.957 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.174 23.278 18.994 1.00 0.00 H new HETATM 0 HA DPR A 5 28.114 23.380 17.041 1.00 0.00 H new ATOM 75 N ARG A 6 30.158 23.909 15.980 1.00 0.00 N ATOM 76 CA ARG A 6 31.408 24.130 15.274 1.00 0.00 C ATOM 77 C ARG A 6 31.328 24.377 13.775 1.00 0.00 C ATOM 78 O ARG A 6 32.335 24.661 13.127 1.00 0.00 O ATOM 79 CB ARG A 6 32.391 23.019 15.621 1.00 0.00 C ATOM 80 CG ARG A 6 32.453 22.601 17.086 1.00 0.00 C ATOM 81 CD ARG A 6 33.651 21.692 17.370 1.00 0.00 C ATOM 82 NE ARG A 6 33.570 20.333 16.841 1.00 0.00 N ATOM 83 CZ ARG A 6 34.157 19.244 17.375 1.00 0.00 C ATOM 84 NH1 ARG A 6 33.832 18.008 16.980 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.163 19.334 18.243 1.00 0.00 N ATOM 0 H ARG A 6 29.630 23.107 15.635 1.00 0.00 H new ATOM 0 HA ARG A 6 31.767 25.093 15.638 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.139 22.141 15.026 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.388 23.336 15.314 1.00 0.00 H new ATOM 0 HG2 ARG A 6 32.514 23.489 17.715 1.00 0.00 H new ATOM 0 HG3 ARG A 6 31.532 22.083 17.355 1.00 0.00 H new ATOM 0 HD2 ARG A 6 34.544 22.165 16.962 1.00 0.00 H new ATOM 0 HD3 ARG A 6 33.787 21.632 18.450 1.00 0.00 H new ATOM 0 HE ARG A 6 33.021 20.196 15.993 1.00 0.00 H new ATOM 0 HH11 ARG A 6 33.124 17.873 16.258 1.00 0.00 H new ATOM 0 HH12 ARG A 6 34.292 17.201 17.401 1.00 0.00 H new ATOM 0 HH21 ARG A 6 35.514 20.250 18.524 1.00 0.00 H new ATOM 0 HH22 ARG A 6 35.583 18.487 18.627 1.00 0.00 H new HETATM 99 N DLE A 7 30.160 24.303 13.135 1.00 0.00 N HETATM 100 CA DLE A 7 29.996 24.277 11.694 1.00 0.00 C HETATM 101 CB DLE A 7 29.628 25.689 11.227 1.00 0.00 C HETATM 102 CG DLE A 7 28.568 26.335 12.114 1.00 0.00 C HETATM 103 CD1 DLE A 7 28.072 27.666 11.555 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.258 25.589 12.334 1.00 0.00 C HETATM 105 C DLE A 7 29.012 23.233 11.191 1.00 0.00 C HETATM 106 O DLE A 7 28.438 22.504 11.989 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.763 25.432 11.376 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.462 24.625 12.799 1.00 0.00 H new HETATM 0 HD21 DLE A 7 26.610 26.176 12.985 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.908 28.360 11.472 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.634 27.506 10.570 1.00 0.00 H new HETATM 0 HD11 DLE A 7 27.319 28.084 12.224 1.00 0.00 H new HETATM 0 HG DLE A 7 29.135 26.383 13.044 1.00 0.00 H new HETATM 0 HB3 DLE A 7 30.522 26.312 11.221 1.00 0.00 H new HETATM 0 HB2 DLE A 7 29.263 25.646 10.201 1.00 0.00 H new HETATM 0 HA DLE A 7 30.945 23.967 11.256 1.00 0.00 H new HETATM 118 N DTH A 8 28.955 23.022 9.870 1.00 0.00 N HETATM 119 CA DTH A 8 28.030 22.059 9.305 1.00 0.00 C HETATM 120 CB DTH A 8 28.478 21.545 7.945 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.576 20.494 8.000 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.451 20.772 7.362 1.00 0.00 O HETATM 123 C DTH A 8 26.567 22.501 9.316 1.00 0.00 C HETATM 124 O DTH A 8 26.363 23.642 8.915 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.457 20.913 8.487 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.225 19.631 8.566 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.834 20.184 6.987 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.745 20.445 6.486 1.00 0.00 H new HETATM 0 HB DTH A 8 28.781 22.453 7.424 1.00 0.00 H new HETATM 0 HA DTH A 8 28.064 21.211 9.989 1.00 0.00 H new HETATM 0 H DTH A 8 29.797 23.282 9.357 1.00 0.00 H new ATOM 132 N PRO A 9 25.592 21.679 9.719 1.00 0.00 N ATOM 133 CA PRO A 9 24.206 22.090 9.744 1.00 0.00 C ATOM 134 C PRO A 9 23.691 22.711 11.039 1.00 0.00 C ATOM 135 O PRO A 9 22.525 23.076 11.167 1.00 0.00 O ATOM 136 CB PRO A 9 23.385 20.877 9.324 1.00 0.00 C ATOM 137 CG PRO A 9 24.192 19.737 9.947 1.00 0.00 C ATOM 138 CD PRO A 9 25.626 20.237 9.800 1.00 0.00 C ATOM 0 HA PRO A 9 24.104 22.927 9.053 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.366 20.917 9.709 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.313 20.785 8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 9 23.924 19.572 10.990 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.034 18.794 9.424 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.230 19.918 10.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.086 19.816 8.906 1.00 0.00 H new ATOM 146 N GLU A 10 24.540 22.962 12.038 1.00 0.00 N ATOM 147 CA GLU A 10 24.097 23.055 13.414 1.00 0.00 C ATOM 148 C GLU A 10 23.724 24.468 13.828 1.00 0.00 C ATOM 149 O GLU A 10 23.567 24.737 15.019 1.00 0.00 O ATOM 150 CB GLU A 10 25.069 22.380 14.372 1.00 0.00 C ATOM 151 CG GLU A 10 25.059 20.900 14.048 1.00 0.00 C ATOM 152 CD GLU A 10 25.535 20.173 15.300 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.746 20.005 15.543 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.685 19.699 16.090 1.00 0.00 O ATOM 0 H GLU A 10 25.542 23.104 11.909 1.00 0.00 H new ATOM 0 HA GLU A 10 23.166 22.492 13.478 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.071 22.792 14.258 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.771 22.550 15.407 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.058 20.572 13.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.713 20.685 13.203 1.00 0.00 H new TER 161 GLU A 10