USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 hydrogens (3 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 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 167:sc= -0.111 (180deg=-0.202) USER MOD Single : A 4 THR OG1 : rot 132:sc= 0.115 USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0478) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.637 -1.861 1.517 1.00 0.00 N ATOM 2 CA GLY A 1 -7.842 -2.975 1.953 1.00 0.00 C ATOM 3 C GLY A 1 -6.822 -3.359 0.923 1.00 0.00 C ATOM 4 O GLY A 1 -6.939 -4.406 0.286 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.464 -1.760 2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.340 -2.722 2.887 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.490 -3.827 2.160 1.00 0.00 H new ATOM 8 N ARG A 2 -5.845 -2.516 0.747 1.00 0.00 N ATOM 9 CA ARG A 2 -4.789 -2.725 -0.214 1.00 0.00 C ATOM 10 C ARG A 2 -3.577 -1.920 0.231 1.00 0.00 C ATOM 11 O ARG A 2 -3.649 -0.703 0.337 1.00 0.00 O ATOM 12 CB ARG A 2 -5.268 -2.281 -1.595 1.00 0.00 C ATOM 13 CG ARG A 2 -4.246 -2.358 -2.711 1.00 0.00 C ATOM 14 CD ARG A 2 -4.844 -1.768 -3.968 1.00 0.00 C ATOM 15 NE ARG A 2 -3.903 -1.689 -5.080 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.168 -1.072 -6.244 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.338 -0.456 -6.422 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.258 -1.060 -7.214 1.00 0.00 N ATOM 0 H ARG A 2 -5.754 -1.648 1.274 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.517 -3.779 -0.273 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.127 -2.892 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.619 -1.252 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.343 -1.815 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.954 -3.394 -2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.701 -2.370 -4.270 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.218 -0.768 -3.748 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.989 -2.128 -4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.032 -0.453 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.539 0.012 -7.306 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.358 -1.519 -7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.460 -0.591 -8.097 1.00 0.00 H new ATOM 32 N ALA A 3 -2.510 -2.604 0.529 1.00 0.00 N ATOM 33 CA ALA A 3 -1.285 -1.997 1.011 1.00 0.00 C ATOM 34 C ALA A 3 -0.096 -2.609 0.330 1.00 0.00 C ATOM 35 O ALA A 3 -0.091 -3.811 0.037 1.00 0.00 O ATOM 36 CB ALA A 3 -1.177 -2.176 2.536 1.00 0.00 C ATOM 0 H ALA A 3 -2.458 -3.619 0.445 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.305 -0.932 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.254 -1.718 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.029 -1.699 3.020 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.171 -3.239 2.778 1.00 0.00 H new ATOM 41 N THR A 4 0.880 -1.796 0.032 1.00 0.00 N ATOM 42 CA THR A 4 2.094 -2.262 -0.521 1.00 0.00 C ATOM 43 C THR A 4 3.120 -2.396 0.593 1.00 0.00 C ATOM 44 O THR A 4 3.135 -1.598 1.541 1.00 0.00 O ATOM 45 CB THR A 4 2.606 -1.314 -1.636 1.00 0.00 C ATOM 46 OG1 THR A 4 2.600 0.049 -1.173 1.00 0.00 O ATOM 47 CG2 THR A 4 1.743 -1.426 -2.884 1.00 0.00 C ATOM 0 H THR A 4 0.842 -0.786 0.172 1.00 0.00 H new ATOM 0 HA THR A 4 1.928 -3.235 -0.983 1.00 0.00 H new ATOM 0 HB THR A 4 3.625 -1.610 -1.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.457 0.472 -1.389 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.123 -0.751 -3.651 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.772 -2.450 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.715 -1.157 -2.641 1.00 0.00 H new ATOM 55 N LYS A 5 3.920 -3.423 0.512 1.00 0.00 N ATOM 56 CA LYS A 5 4.953 -3.692 1.488 1.00 0.00 C ATOM 57 C LYS A 5 6.237 -2.987 1.056 1.00 0.00 C ATOM 58 O LYS A 5 7.157 -2.773 1.848 1.00 0.00 O ATOM 59 CB LYS A 5 5.159 -5.216 1.582 1.00 0.00 C ATOM 60 CG LYS A 5 6.182 -5.681 2.608 1.00 0.00 C ATOM 61 CD LYS A 5 6.242 -7.200 2.651 1.00 0.00 C ATOM 62 CE LYS A 5 7.250 -7.702 3.670 1.00 0.00 C ATOM 63 NZ LYS A 5 8.641 -7.359 3.316 1.00 0.00 N ATOM 0 H LYS A 5 3.877 -4.109 -0.242 1.00 0.00 H new ATOM 0 HA LYS A 5 4.668 -3.318 2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.201 -5.680 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.461 -5.585 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.164 -5.279 2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.920 -5.294 3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.255 -7.595 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.505 -7.580 1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.014 -7.279 4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.159 -8.784 3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.293 -7.825 3.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.842 -7.681 2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.769 -6.328 3.371 1.00 0.00 H new ATOM 77 N SER A 6 6.261 -2.584 -0.184 1.00 0.00 N ATOM 78 CA SER A 6 7.409 -1.933 -0.757 1.00 0.00 C ATOM 79 C SER A 6 7.287 -0.428 -0.561 1.00 0.00 C ATOM 80 O SER A 6 6.182 0.106 -0.593 1.00 0.00 O ATOM 81 CB SER A 6 7.475 -2.267 -2.242 1.00 0.00 C ATOM 82 OG SER A 6 7.397 -3.676 -2.430 1.00 0.00 O ATOM 0 H SER A 6 5.480 -2.698 -0.831 1.00 0.00 H new ATOM 0 HA SER A 6 8.320 -2.279 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.657 -1.776 -2.770 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.403 -1.886 -2.668 1.00 0.00 H new ATOM 0 HG SER A 6 7.438 -3.881 -3.387 1.00 0.00 H new ATOM 88 N ILE A 7 8.406 0.231 -0.334 1.00 0.00 N ATOM 89 CA ILE A 7 8.432 1.672 -0.171 1.00 0.00 C ATOM 90 C ILE A 7 8.334 2.310 -1.563 1.00 0.00 C ATOM 91 O ILE A 7 9.019 1.859 -2.488 1.00 0.00 O ATOM 92 CB ILE A 7 9.754 2.134 0.534 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.905 1.432 1.892 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.780 3.655 0.725 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.206 1.737 2.612 1.00 0.00 C ATOM 0 H ILE A 7 9.320 -0.215 -0.257 1.00 0.00 H new ATOM 0 HA ILE A 7 7.596 1.983 0.455 1.00 0.00 H new ATOM 0 HB ILE A 7 10.590 1.858 -0.108 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.072 1.722 2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.831 0.355 1.741 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.709 3.944 1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.716 4.145 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.934 3.959 1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.231 1.202 3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.047 1.420 1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.276 2.809 2.798 1.00 0.00 H new ATOM 107 N PRO A 8 7.479 3.331 -1.758 1.00 0.00 N ATOM 108 CA PRO A 8 6.624 3.896 -0.703 1.00 0.00 C ATOM 109 C PRO A 8 5.355 3.064 -0.452 1.00 0.00 C ATOM 110 O PRO A 8 4.674 2.646 -1.399 1.00 0.00 O ATOM 111 CB PRO A 8 6.255 5.268 -1.262 1.00 0.00 C ATOM 112 CG PRO A 8 6.276 5.098 -2.747 1.00 0.00 C ATOM 113 CD PRO A 8 7.290 4.023 -3.047 1.00 0.00 C ATOM 0 HA PRO A 8 7.132 3.924 0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.271 5.584 -0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.966 6.029 -0.942 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.291 4.815 -3.118 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.546 6.032 -3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.930 3.340 -3.816 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.225 4.449 -3.411 1.00 0.00 H new ATOM 121 N PRO A 9 5.030 2.790 0.817 1.00 0.00 N ATOM 122 CA PRO A 9 3.843 2.036 1.150 1.00 0.00 C ATOM 123 C PRO A 9 2.592 2.890 0.970 1.00 0.00 C ATOM 124 O PRO A 9 2.426 3.947 1.615 1.00 0.00 O ATOM 125 CB PRO A 9 4.046 1.661 2.615 1.00 0.00 C ATOM 126 CG PRO A 9 4.914 2.733 3.163 1.00 0.00 C ATOM 127 CD PRO A 9 5.784 3.198 2.023 1.00 0.00 C ATOM 0 HA PRO A 9 3.703 1.164 0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.095 1.611 3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.517 0.683 2.712 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.316 3.555 3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.521 2.358 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.940 4.276 2.052 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.769 2.733 2.056 1.00 0.00 H new ATOM 135 N ILE A 10 1.765 2.483 0.065 1.00 0.00 N ATOM 136 CA ILE A 10 0.533 3.157 -0.197 1.00 0.00 C ATOM 137 C ILE A 10 -0.597 2.279 0.261 1.00 0.00 C ATOM 138 O ILE A 10 -0.607 1.064 -0.014 1.00 0.00 O ATOM 139 CB ILE A 10 0.374 3.540 -1.695 1.00 0.00 C ATOM 140 CG1 ILE A 10 0.572 2.311 -2.608 1.00 0.00 C ATOM 141 CG2 ILE A 10 1.345 4.658 -2.059 1.00 0.00 C ATOM 142 CD1 ILE A 10 0.383 2.585 -4.081 1.00 0.00 C ATOM 0 H ILE A 10 1.926 1.664 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 10 0.524 4.097 0.355 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.642 3.902 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.576 1.916 -2.451 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.128 1.532 -2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.224 4.917 -3.111 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.139 5.534 -1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.367 4.323 -1.883 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.541 1.666 -4.645 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.629 2.949 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.101 3.338 -4.406 1.00 0.00 H new ATOM 154 N ALA A 11 -1.502 2.840 1.015 1.00 0.00 N ATOM 155 CA ALA A 11 -2.585 2.070 1.530 1.00 0.00 C ATOM 156 C ALA A 11 -3.901 2.646 1.125 1.00 0.00 C ATOM 157 O ALA A 11 -4.137 3.858 1.235 1.00 0.00 O ATOM 158 CB ALA A 11 -2.497 1.855 3.049 1.00 0.00 C ATOM 0 H ALA A 11 -1.506 3.824 1.282 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.504 1.080 1.082 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.349 1.262 3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.573 1.329 3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.507 2.821 3.554 1.00 0.00 H new ATOM 163 N PHE A 12 -4.728 1.790 0.647 1.00 0.00 N ATOM 164 CA PHE A 12 -6.027 2.128 0.137 1.00 0.00 C ATOM 165 C PHE A 12 -7.063 1.630 1.119 1.00 0.00 C ATOM 166 O PHE A 12 -6.981 0.470 1.561 1.00 0.00 O ATOM 167 CB PHE A 12 -6.269 1.475 -1.224 1.00 0.00 C ATOM 168 CG PHE A 12 -5.276 1.817 -2.316 1.00 0.00 C ATOM 169 CD1 PHE A 12 -5.622 2.689 -3.327 1.00 0.00 C ATOM 170 CD2 PHE A 12 -4.013 1.239 -2.345 1.00 0.00 C ATOM 171 CE1 PHE A 12 -4.737 2.979 -4.347 1.00 0.00 C ATOM 172 CE2 PHE A 12 -3.123 1.530 -3.355 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.486 2.397 -4.361 1.00 0.00 C ATOM 0 H PHE A 12 -4.521 0.793 0.593 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.094 3.209 0.012 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.271 0.393 -1.089 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.265 1.756 -1.566 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.598 3.151 -3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.725 0.551 -1.564 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.024 3.661 -5.133 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.142 1.079 -3.358 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.793 2.621 -5.159 1.00 0.00 H new ATOM 183 N PRO A 13 -8.036 2.481 1.496 1.00 0.00 N ATOM 184 CA PRO A 13 -9.073 2.165 2.507 1.00 0.00 C ATOM 185 C PRO A 13 -9.904 0.911 2.214 1.00 0.00 C ATOM 186 O PRO A 13 -10.571 0.386 3.103 1.00 0.00 O ATOM 187 CB PRO A 13 -9.977 3.402 2.509 1.00 0.00 C ATOM 188 CG PRO A 13 -9.665 4.112 1.239 1.00 0.00 C ATOM 189 CD PRO A 13 -8.219 3.843 0.963 1.00 0.00 C ATOM 0 HA PRO A 13 -8.599 1.943 3.463 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.029 3.121 2.555 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.777 4.035 3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.292 3.749 0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.852 5.182 1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.994 3.895 -0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.571 4.564 1.461 1.00 0.00 H new ATOM 197 N ASP A 14 -9.856 0.417 0.991 1.00 0.00 N ATOM 198 CA ASP A 14 -10.614 -0.776 0.632 1.00 0.00 C ATOM 199 C ASP A 14 -9.835 -2.044 1.002 1.00 0.00 C ATOM 200 O ASP A 14 -10.323 -3.170 0.835 1.00 0.00 O ATOM 201 CB ASP A 14 -11.006 -0.776 -0.857 1.00 0.00 C ATOM 202 CG ASP A 14 -9.835 -0.893 -1.812 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.637 -1.986 -2.397 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.121 0.112 -2.025 1.00 0.00 O ATOM 0 H ASP A 14 -9.305 0.817 0.231 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.540 -0.765 1.207 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.692 -1.603 -1.040 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.549 0.143 -1.077 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -0.916 -0.005 3.586 1.00 0.00 N HETATM 211 C WMH A 101 -1.798 -1.046 3.333 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.185 1.274 3.498 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.047 1.957 3.791 1.00 0.00 C HETATM 214 N1 WMH A 101 0.909 1.071 4.065 1.00 0.00 N HETATM 215 N2 WMH A 101 0.429 -0.119 3.954 1.00 0.00 N