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+ 172:sc= -0.121 (180deg=-0.177) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.415 24.944 13.003 1.00 0.00 N ATOM 2 CA ALA A 1 24.077 26.340 13.159 1.00 0.00 C ATOM 3 C ALA A 1 22.646 26.701 13.534 1.00 0.00 C ATOM 4 O ALA A 1 22.376 27.857 13.860 1.00 0.00 O ATOM 5 CB ALA A 1 24.511 27.060 11.885 1.00 0.00 C ATOM 0 H3 ALA A 1 25.378 24.861 12.618 1.00 0.00 H new ATOM 0 HA ALA A 1 24.615 26.669 14.048 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.271 28.120 11.966 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.586 26.941 11.748 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.987 26.634 11.030 1.00 0.00 H new ATOM 11 N ALA A 2 21.767 25.709 13.688 1.00 0.00 N ATOM 12 CA ALA A 2 20.568 25.814 14.492 1.00 0.00 C ATOM 13 C ALA A 2 20.808 26.172 15.946 1.00 0.00 C ATOM 14 O ALA A 2 19.929 26.789 16.530 1.00 0.00 O ATOM 15 CB ALA A 2 19.835 24.478 14.411 1.00 0.00 C ATOM 0 H ALA A 2 21.879 24.797 13.245 1.00 0.00 H new ATOM 0 HA ALA A 2 19.982 26.639 14.086 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.925 24.526 15.008 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.577 24.267 13.373 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.479 23.686 14.793 1.00 0.00 H new ATOM 21 N ARG A 3 21.915 25.727 16.552 1.00 0.00 N ATOM 22 CA ARG A 3 22.158 25.553 17.973 1.00 0.00 C ATOM 23 C ARG A 3 23.553 25.939 18.461 1.00 0.00 C ATOM 24 O ARG A 3 23.703 26.047 19.670 1.00 0.00 O ATOM 25 CB ARG A 3 21.758 24.140 18.356 1.00 0.00 C ATOM 26 CG ARG A 3 22.385 22.964 17.606 1.00 0.00 C ATOM 27 CD ARG A 3 22.236 21.645 18.366 1.00 0.00 C ATOM 28 NE ARG A 3 22.918 20.575 17.638 1.00 0.00 N ATOM 29 CZ ARG A 3 24.209 20.229 17.739 1.00 0.00 C ATOM 30 NH1 ARG A 3 24.681 19.195 17.028 1.00 0.00 N ATOM 31 NH2 ARG A 3 24.952 20.673 18.765 1.00 0.00 N ATOM 0 H ARG A 3 22.732 25.458 16.003 1.00 0.00 H new ATOM 0 HA ARG A 3 21.534 26.275 18.499 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.980 24.011 19.415 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.676 24.062 18.245 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.918 22.871 16.626 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.443 23.166 17.437 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.656 21.742 19.367 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.181 21.401 18.486 1.00 0.00 H new ATOM 0 HE ARG A 3 22.351 20.035 16.984 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.058 18.673 16.412 1.00 0.00 H new ATOM 0 HH12 ARG A 3 25.663 18.930 17.103 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.535 21.277 19.473 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.934 20.406 18.837 1.00 0.00 H new HETATM 45 N DVA A 4 24.534 26.166 17.576 1.00 0.00 N HETATM 46 CA DVA A 4 25.853 26.668 17.877 1.00 0.00 C HETATM 47 CB DVA A 4 25.905 28.108 17.361 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.811 29.015 17.905 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.240 28.840 17.532 1.00 0.00 C HETATM 50 C DVA A 4 26.878 25.782 17.184 1.00 0.00 C HETATM 51 O DVA A 4 27.015 25.918 15.978 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.494 28.891 18.591 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.022 28.301 16.997 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.155 29.850 17.130 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.836 28.615 17.628 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.887 29.066 18.991 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.926 30.015 17.486 1.00 0.00 H new HETATM 0 HB DVA A 4 25.749 27.932 16.297 1.00 0.00 H new HETATM 0 HA DVA A 4 26.073 26.657 18.944 1.00 0.00 H new HETATM 61 N DPR A 5 27.449 24.840 17.936 1.00 0.00 N HETATM 62 CA DPR A 5 28.061 23.708 17.268 1.00 0.00 C HETATM 63 CB DPR A 5 28.106 22.572 18.288 1.00 0.00 C HETATM 64 CG DPR A 5 27.684 23.167 19.621 1.00 0.00 C HETATM 65 CD DPR A 5 27.440 24.656 19.376 1.00 0.00 C HETATM 66 C DPR A 5 29.450 24.106 16.785 1.00 0.00 C HETATM 67 O DPR A 5 29.998 25.161 17.086 1.00 0.00 O HETATM 0 HG3 DPR A 5 26.781 22.682 19.993 1.00 0.00 H new HETATM 0 HG2 DPR A 5 28.458 23.020 20.374 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.214 25.260 19.850 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.487 24.969 19.802 1.00 0.00 H new HETATM 0 HB3 DPR A 5 27.437 21.763 17.996 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.109 22.149 18.353 1.00 0.00 H new HETATM 0 HA DPR A 5 27.500 23.386 16.391 1.00 0.00 H new ATOM 75 N ARG A 6 30.090 23.244 15.990 1.00 0.00 N ATOM 76 CA ARG A 6 31.227 23.495 15.140 1.00 0.00 C ATOM 77 C ARG A 6 30.879 24.203 13.836 1.00 0.00 C ATOM 78 O ARG A 6 31.710 24.925 13.287 1.00 0.00 O ATOM 79 CB ARG A 6 31.995 22.184 14.936 1.00 0.00 C ATOM 80 CG ARG A 6 33.313 22.384 14.211 1.00 0.00 C ATOM 81 CD ARG A 6 34.077 21.083 13.998 1.00 0.00 C ATOM 82 NE ARG A 6 33.469 20.092 13.110 1.00 0.00 N ATOM 83 CZ ARG A 6 34.183 19.287 12.302 1.00 0.00 C ATOM 84 NH1 ARG A 6 33.620 18.339 11.542 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.521 19.307 12.209 1.00 0.00 N ATOM 0 H ARG A 6 29.789 22.271 15.929 1.00 0.00 H new ATOM 0 HA ARG A 6 31.879 24.208 15.644 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.185 21.724 15.906 1.00 0.00 H new ATOM 0 HB3 ARG A 6 31.375 21.489 14.369 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.123 22.850 13.244 1.00 0.00 H new ATOM 0 HG3 ARG A 6 33.934 23.075 14.781 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.063 21.330 13.605 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.230 20.617 14.971 1.00 0.00 H new ATOM 0 HE ARG A 6 32.453 20.007 13.103 1.00 0.00 H new ATOM 0 HH11 ARG A 6 32.609 18.204 11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 6 34.202 17.752 10.944 1.00 0.00 H new ATOM 0 HH21 ARG A 6 36.062 19.962 12.773 1.00 0.00 H new ATOM 0 HH22 ARG A 6 35.998 18.667 11.574 1.00 0.00 H new HETATM 99 N DLE A 7 29.605 24.172 13.447 1.00 0.00 N HETATM 100 CA DLE A 7 28.990 24.835 12.309 1.00 0.00 C HETATM 101 CB DLE A 7 28.072 25.961 12.794 1.00 0.00 C HETATM 102 CG DLE A 7 28.651 27.118 13.599 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.861 27.803 12.954 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.596 28.200 13.815 1.00 0.00 C HETATM 105 C DLE A 7 28.227 23.893 11.398 1.00 0.00 C HETATM 106 O DLE A 7 27.895 22.785 11.818 1.00 0.00 O HETATM 0 HD23 DLE A 7 27.257 28.576 12.850 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.750 27.780 14.358 1.00 0.00 H new HETATM 0 HD21 DLE A 7 28.027 29.018 14.392 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.663 27.077 12.824 1.00 0.00 H new HETATM 0 HD12 DLE A 7 29.576 28.207 11.983 1.00 0.00 H new HETATM 0 HD11 DLE A 7 30.206 28.613 13.596 1.00 0.00 H new HETATM 0 HG DLE A 7 28.977 26.660 14.533 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.588 26.387 11.915 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.289 25.504 13.399 1.00 0.00 H new HETATM 0 HA DLE A 7 29.804 25.245 11.711 1.00 0.00 H new HETATM 118 N DTH A 8 27.906 24.285 10.154 1.00 0.00 N HETATM 119 CA DTH A 8 27.395 23.382 9.138 1.00 0.00 C HETATM 120 CB DTH A 8 27.660 23.872 7.724 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.132 23.868 7.304 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.001 22.989 6.840 1.00 0.00 O HETATM 123 C DTH A 8 25.934 23.090 9.444 1.00 0.00 C HETATM 124 O DTH A 8 25.142 24.022 9.602 1.00 0.00 O HETATM 0 HG23 DTH A 8 29.702 24.515 7.971 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.524 22.852 7.361 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.219 24.234 6.281 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.151 23.279 5.916 1.00 0.00 H new HETATM 0 HB DTH A 8 27.312 24.904 7.691 1.00 0.00 H new HETATM 0 HA DTH A 8 27.940 22.439 9.175 1.00 0.00 H new HETATM 0 H DTH A 8 28.384 25.143 9.880 1.00 0.00 H new ATOM 132 N PRO A 9 25.551 21.837 9.711 1.00 0.00 N ATOM 133 CA PRO A 9 24.226 21.549 10.227 1.00 0.00 C ATOM 134 C PRO A 9 23.994 22.227 11.566 1.00 0.00 C ATOM 135 O PRO A 9 22.864 22.625 11.825 1.00 0.00 O ATOM 136 CB PRO A 9 24.072 20.039 10.331 1.00 0.00 C ATOM 137 CG PRO A 9 25.063 19.575 9.273 1.00 0.00 C ATOM 138 CD PRO A 9 26.203 20.581 9.422 1.00 0.00 C ATOM 0 HA PRO A 9 23.472 21.946 9.547 1.00 0.00 H new ATOM 0 HB2 PRO A 9 24.323 19.666 11.324 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.055 19.712 10.116 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.398 18.553 9.451 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.629 19.598 8.273 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.882 20.294 10.225 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.797 20.644 8.510 1.00 0.00 H new ATOM 146 N GLU A 10 24.993 22.274 12.456 1.00 0.00 N ATOM 147 CA GLU A 10 24.805 22.646 13.846 1.00 0.00 C ATOM 148 C GLU A 10 24.431 24.111 14.045 1.00 0.00 C ATOM 149 O GLU A 10 24.071 24.467 15.166 1.00 0.00 O ATOM 150 CB GLU A 10 26.022 22.267 14.671 1.00 0.00 C ATOM 151 CG GLU A 10 26.475 20.815 14.516 1.00 0.00 C ATOM 152 CD GLU A 10 27.596 20.466 15.492 1.00 0.00 C ATOM 153 OE1 GLU A 10 28.652 21.047 15.159 1.00 0.00 O ATOM 154 OE2 GLU A 10 27.442 19.627 16.410 1.00 0.00 O ATOM 0 H GLU A 10 25.960 22.051 12.220 1.00 0.00 H new ATOM 0 HA GLU A 10 23.946 22.077 14.202 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.849 22.922 14.396 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.803 22.454 15.722 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.628 20.150 14.682 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.816 20.647 13.495 1.00 0.00 H new TER 161 GLU A 10