USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= -0.17 (180deg=-0.17) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.643 USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0275) USER MOD Single : A 6 SER OG : rot 180:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.782 0.522 3.244 1.00 0.00 N ATOM 2 CA GLY A 1 -7.936 0.079 4.313 1.00 0.00 C ATOM 3 C GLY A 1 -6.669 -0.565 3.815 1.00 0.00 C ATOM 4 O GLY A 1 -5.699 -0.677 4.559 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.640 0.958 3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.683 0.928 4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.482 -0.632 4.934 1.00 0.00 H new ATOM 8 N ARG A 2 -6.675 -1.003 2.567 1.00 0.00 N ATOM 9 CA ARG A 2 -5.507 -1.647 1.979 1.00 0.00 C ATOM 10 C ARG A 2 -4.301 -0.733 1.921 1.00 0.00 C ATOM 11 O ARG A 2 -4.392 0.403 1.495 1.00 0.00 O ATOM 12 CB ARG A 2 -5.799 -2.195 0.587 1.00 0.00 C ATOM 13 CG ARG A 2 -6.760 -3.352 0.558 1.00 0.00 C ATOM 14 CD ARG A 2 -6.208 -4.552 1.289 1.00 0.00 C ATOM 15 NE ARG A 2 -7.119 -5.683 1.217 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.912 -6.869 1.782 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.801 -7.098 2.485 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.808 -7.829 1.642 1.00 0.00 N ATOM 0 H ARG A 2 -7.475 -0.925 1.939 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.269 -2.478 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.201 -1.390 -0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.860 -2.508 0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.705 -3.052 1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.974 -3.622 -0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.246 -4.830 0.860 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.029 -4.293 2.333 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.984 -5.557 0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.104 -6.361 2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.649 -8.010 2.916 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.656 -7.660 1.102 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.652 -8.740 2.074 1.00 0.00 H new ATOM 32 N ALA A 3 -3.206 -1.243 2.392 1.00 0.00 N ATOM 33 CA ALA A 3 -1.914 -0.608 2.354 1.00 0.00 C ATOM 34 C ALA A 3 -0.891 -1.696 2.155 1.00 0.00 C ATOM 35 O ALA A 3 -0.986 -2.754 2.794 1.00 0.00 O ATOM 36 CB ALA A 3 -1.650 0.173 3.666 1.00 0.00 C ATOM 0 H ALA A 3 -3.182 -2.160 2.837 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.862 0.116 1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.669 0.645 3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.415 0.939 3.794 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.680 -0.515 4.511 1.00 0.00 H new ATOM 41 N THR A 4 0.031 -1.495 1.261 1.00 0.00 N ATOM 42 CA THR A 4 1.050 -2.478 1.013 1.00 0.00 C ATOM 43 C THR A 4 2.257 -2.222 1.902 1.00 0.00 C ATOM 44 O THR A 4 2.538 -1.072 2.266 1.00 0.00 O ATOM 45 CB THR A 4 1.456 -2.511 -0.482 1.00 0.00 C ATOM 46 OG1 THR A 4 1.791 -1.192 -0.935 1.00 0.00 O ATOM 47 CG2 THR A 4 0.327 -3.066 -1.340 1.00 0.00 C ATOM 0 H THR A 4 0.101 -0.655 0.687 1.00 0.00 H new ATOM 0 HA THR A 4 0.641 -3.458 1.258 1.00 0.00 H new ATOM 0 HB THR A 4 2.325 -3.162 -0.579 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.047 -1.226 -1.880 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.637 -3.079 -2.385 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.091 -4.081 -1.019 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.556 -2.436 -1.231 1.00 0.00 H new ATOM 55 N LYS A 5 2.941 -3.276 2.288 1.00 0.00 N ATOM 56 CA LYS A 5 4.079 -3.138 3.160 1.00 0.00 C ATOM 57 C LYS A 5 5.346 -2.852 2.368 1.00 0.00 C ATOM 58 O LYS A 5 6.273 -2.234 2.881 1.00 0.00 O ATOM 59 CB LYS A 5 4.241 -4.352 4.098 1.00 0.00 C ATOM 60 CG LYS A 5 4.543 -5.680 3.411 1.00 0.00 C ATOM 61 CD LYS A 5 4.625 -6.835 4.416 1.00 0.00 C ATOM 62 CE LYS A 5 5.753 -6.660 5.441 1.00 0.00 C ATOM 63 NZ LYS A 5 7.099 -6.606 4.818 1.00 0.00 N ATOM 0 H LYS A 5 2.728 -4.234 2.011 1.00 0.00 H new ATOM 0 HA LYS A 5 3.896 -2.277 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.043 -4.138 4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.326 -4.464 4.679 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.768 -5.893 2.675 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.485 -5.603 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.674 -6.920 4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.775 -7.770 3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.583 -5.744 6.007 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.721 -7.485 6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.824 -6.555 5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.251 -7.460 4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.167 -5.765 4.211 1.00 0.00 H new ATOM 77 N SER A 6 5.362 -3.264 1.125 1.00 0.00 N ATOM 78 CA SER A 6 6.481 -3.034 0.255 1.00 0.00 C ATOM 79 C SER A 6 6.449 -1.599 -0.278 1.00 0.00 C ATOM 80 O SER A 6 5.373 -1.056 -0.530 1.00 0.00 O ATOM 81 CB SER A 6 6.419 -4.059 -0.873 1.00 0.00 C ATOM 82 OG SER A 6 5.057 -4.280 -1.271 1.00 0.00 O ATOM 0 H SER A 6 4.592 -3.771 0.688 1.00 0.00 H new ATOM 0 HA SER A 6 7.421 -3.152 0.794 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.002 -3.708 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.866 -4.998 -0.546 1.00 0.00 H new ATOM 0 HG SER A 6 5.031 -4.938 -1.996 1.00 0.00 H new ATOM 88 N ILE A 7 7.607 -0.992 -0.439 1.00 0.00 N ATOM 89 CA ILE A 7 7.684 0.377 -0.928 1.00 0.00 C ATOM 90 C ILE A 7 7.652 0.412 -2.462 1.00 0.00 C ATOM 91 O ILE A 7 8.200 -0.475 -3.108 1.00 0.00 O ATOM 92 CB ILE A 7 8.944 1.127 -0.401 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.241 0.377 -0.772 1.00 0.00 C ATOM 94 CG2 ILE A 7 8.846 1.335 1.103 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.514 1.051 -0.293 1.00 0.00 C ATOM 0 H ILE A 7 8.510 -1.422 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 7 6.808 0.897 -0.540 1.00 0.00 H new ATOM 0 HB ILE A 7 8.983 2.104 -0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.197 -0.629 -0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.287 0.270 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.733 1.860 1.456 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.959 1.926 1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.775 0.368 1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.376 0.457 -0.596 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.586 2.046 -0.732 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.495 1.134 0.794 1.00 0.00 H new ATOM 107 N PRO A 8 6.973 1.396 -3.073 1.00 0.00 N ATOM 108 CA PRO A 8 6.212 2.434 -2.368 1.00 0.00 C ATOM 109 C PRO A 8 4.881 1.878 -1.854 1.00 0.00 C ATOM 110 O PRO A 8 4.171 1.181 -2.599 1.00 0.00 O ATOM 111 CB PRO A 8 5.940 3.489 -3.464 1.00 0.00 C ATOM 112 CG PRO A 8 6.760 3.064 -4.630 1.00 0.00 C ATOM 113 CD PRO A 8 6.900 1.581 -4.511 1.00 0.00 C ATOM 0 HA PRO A 8 6.746 2.827 -1.503 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.881 3.526 -3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.222 4.487 -3.128 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.277 3.337 -5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.735 3.551 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.050 1.055 -4.947 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.794 1.214 -5.015 1.00 0.00 H new ATOM 121 N PRO A 9 4.531 2.143 -0.587 1.00 0.00 N ATOM 122 CA PRO A 9 3.289 1.656 -0.005 1.00 0.00 C ATOM 123 C PRO A 9 2.084 2.289 -0.689 1.00 0.00 C ATOM 124 O PRO A 9 1.940 3.520 -0.731 1.00 0.00 O ATOM 125 CB PRO A 9 3.367 2.090 1.467 1.00 0.00 C ATOM 126 CG PRO A 9 4.794 2.436 1.691 1.00 0.00 C ATOM 127 CD PRO A 9 5.290 2.946 0.378 1.00 0.00 C ATOM 0 HA PRO A 9 3.171 0.578 -0.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.719 2.944 1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.046 1.288 2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.897 3.191 2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.363 1.565 2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.097 4.012 0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.365 2.803 0.268 1.00 0.00 H new ATOM 135 N ARG A 10 1.265 1.463 -1.259 1.00 0.00 N ATOM 136 CA ARG A 10 0.088 1.900 -1.941 1.00 0.00 C ATOM 137 C ARG A 10 -1.057 1.723 -1.006 1.00 0.00 C ATOM 138 O ARG A 10 -1.207 0.650 -0.410 1.00 0.00 O ATOM 139 CB ARG A 10 -0.149 1.070 -3.205 1.00 0.00 C ATOM 140 CG ARG A 10 1.027 1.049 -4.165 1.00 0.00 C ATOM 141 CD ARG A 10 1.405 2.445 -4.631 1.00 0.00 C ATOM 142 NE ARG A 10 2.577 2.404 -5.494 1.00 0.00 N ATOM 143 CZ ARG A 10 3.116 3.435 -6.133 1.00 0.00 C ATOM 144 NH1 ARG A 10 2.595 4.652 -6.024 1.00 0.00 N ATOM 145 NH2 ARG A 10 4.181 3.241 -6.886 1.00 0.00 N ATOM 0 H ARG A 10 1.397 0.452 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 10 0.196 2.942 -2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.385 0.046 -2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.022 1.463 -3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.884 0.585 -3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.779 0.433 -5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.569 2.893 -5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.606 3.079 -3.768 1.00 0.00 H new ATOM 0 HE ARG A 10 3.026 1.497 -5.619 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.770 4.804 -5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.020 5.435 -6.521 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.581 2.307 -6.972 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.604 4.025 -7.382 1.00 0.00 H new ATOM 159 N ALA A 11 -1.843 2.748 -0.832 1.00 0.00 N ATOM 160 CA ALA A 11 -2.936 2.659 0.079 1.00 0.00 C ATOM 161 C ALA A 11 -4.212 2.981 -0.612 1.00 0.00 C ATOM 162 O ALA A 11 -4.262 3.834 -1.507 1.00 0.00 O ATOM 163 CB ALA A 11 -2.769 3.520 1.345 1.00 0.00 C ATOM 0 H ALA A 11 -1.745 3.645 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.957 1.626 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.642 3.397 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.875 3.205 1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.672 4.568 1.062 1.00 0.00 H new ATOM 168 N PHE A 12 -5.215 2.298 -0.218 1.00 0.00 N ATOM 169 CA PHE A 12 -6.517 2.417 -0.767 1.00 0.00 C ATOM 170 C PHE A 12 -7.451 2.769 0.396 1.00 0.00 C ATOM 171 O PHE A 12 -7.283 2.222 1.498 1.00 0.00 O ATOM 172 CB PHE A 12 -6.912 1.072 -1.420 1.00 0.00 C ATOM 173 CG PHE A 12 -5.937 0.566 -2.482 1.00 0.00 C ATOM 174 CD1 PHE A 12 -6.161 0.818 -3.820 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.797 -0.153 -2.130 1.00 0.00 C ATOM 176 CE1 PHE A 12 -5.281 0.370 -4.789 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.914 -0.604 -3.092 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.155 -0.342 -4.424 1.00 0.00 C ATOM 0 H PHE A 12 -5.153 1.607 0.530 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.574 3.187 -1.537 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.001 0.317 -0.639 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.898 1.179 -1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.038 1.374 -4.116 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.600 -0.361 -1.089 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.474 0.577 -5.831 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.036 -1.161 -2.801 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.466 -0.692 -5.179 1.00 0.00 H new ATOM 188 N PRO A 13 -8.401 3.714 0.206 1.00 0.00 N ATOM 189 CA PRO A 13 -9.317 4.205 1.274 1.00 0.00 C ATOM 190 C PRO A 13 -10.099 3.116 2.027 1.00 0.00 C ATOM 191 O PRO A 13 -10.596 3.362 3.131 1.00 0.00 O ATOM 192 CB PRO A 13 -10.273 5.123 0.521 1.00 0.00 C ATOM 193 CG PRO A 13 -9.462 5.610 -0.619 1.00 0.00 C ATOM 194 CD PRO A 13 -8.653 4.429 -1.059 1.00 0.00 C ATOM 0 HA PRO A 13 -8.744 4.684 2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.160 4.587 0.182 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.617 5.945 1.148 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.097 5.975 -1.426 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.819 6.438 -0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.197 3.809 -1.772 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.725 4.733 -1.543 1.00 0.00 H new ATOM 202 N ASP A 14 -10.216 1.932 1.443 1.00 0.00 N ATOM 203 CA ASP A 14 -10.901 0.813 2.110 1.00 0.00 C ATOM 204 C ASP A 14 -10.082 0.313 3.294 1.00 0.00 C ATOM 205 O ASP A 14 -10.628 -0.252 4.241 1.00 0.00 O ATOM 206 CB ASP A 14 -11.162 -0.364 1.156 1.00 0.00 C ATOM 207 CG ASP A 14 -9.897 -1.061 0.723 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.322 -0.667 -0.305 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.451 -1.997 1.417 1.00 0.00 O ATOM 0 H ASP A 14 -9.851 1.713 0.516 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.862 1.198 2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.818 -1.084 1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.690 -0.000 0.275 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.212 2.497 3.026 1.00 0.00 N HETATM 216 C WMH A 101 -2.125 1.626 3.633 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.461 3.349 2.046 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.308 3.990 1.747 1.00 0.00 C HETATM 219 N1 WMH A 101 0.640 3.530 2.547 1.00 0.00 N HETATM 220 N2 WMH A 101 0.149 2.632 3.333 1.00 0.00 N