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 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 105:sc= 1.55 USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0638) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0564 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.104 0.214 3.192 1.00 0.00 N ATOM 2 CA GLY A 1 -8.378 -0.523 4.200 1.00 0.00 C ATOM 3 C GLY A 1 -7.356 -1.412 3.559 1.00 0.00 C ATOM 4 O GLY A 1 -7.440 -2.650 3.638 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.809 0.826 3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.889 0.170 4.885 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.070 -1.121 4.792 1.00 0.00 H new ATOM 8 N ARG A 2 -6.406 -0.799 2.902 1.00 0.00 N ATOM 9 CA ARG A 2 -5.403 -1.513 2.168 1.00 0.00 C ATOM 10 C ARG A 2 -4.154 -0.668 2.018 1.00 0.00 C ATOM 11 O ARG A 2 -4.171 0.374 1.372 1.00 0.00 O ATOM 12 CB ARG A 2 -5.977 -1.932 0.809 1.00 0.00 C ATOM 13 CG ARG A 2 -5.004 -2.558 -0.171 1.00 0.00 C ATOM 14 CD ARG A 2 -5.750 -3.117 -1.377 1.00 0.00 C ATOM 15 NE ARG A 2 -6.748 -2.171 -1.907 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.036 -1.974 -3.192 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.392 -2.654 -4.143 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.975 -1.096 -3.511 1.00 0.00 N ATOM 0 H ARG A 2 -6.309 0.216 2.863 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.116 -2.413 2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.788 -2.639 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.417 -1.053 0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.278 -1.814 -0.498 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.445 -3.355 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.034 -3.364 -2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.247 -4.045 -1.095 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.266 -1.616 -1.226 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.673 -3.331 -3.888 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.619 -2.497 -5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.464 -0.584 -2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.209 -0.932 -4.490 1.00 0.00 H new ATOM 32 N ALA A 3 -3.115 -1.103 2.664 1.00 0.00 N ATOM 33 CA ALA A 3 -1.813 -0.489 2.628 1.00 0.00 C ATOM 34 C ALA A 3 -0.780 -1.541 2.379 1.00 0.00 C ATOM 35 O ALA A 3 -0.878 -2.638 2.923 1.00 0.00 O ATOM 36 CB ALA A 3 -1.542 0.274 3.933 1.00 0.00 C ATOM 0 H ALA A 3 -3.148 -1.932 3.258 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.771 0.237 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.554 0.732 3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.296 1.050 4.064 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.584 -0.418 4.774 1.00 0.00 H new ATOM 41 N THR A 4 0.147 -1.262 1.510 1.00 0.00 N ATOM 42 CA THR A 4 1.181 -2.207 1.210 1.00 0.00 C ATOM 43 C THR A 4 2.316 -2.106 2.213 1.00 0.00 C ATOM 44 O THR A 4 2.629 -1.011 2.722 1.00 0.00 O ATOM 45 CB THR A 4 1.722 -2.017 -0.221 1.00 0.00 C ATOM 46 OG1 THR A 4 2.211 -0.663 -0.398 1.00 0.00 O ATOM 47 CG2 THR A 4 0.630 -2.314 -1.242 1.00 0.00 C ATOM 0 H THR A 4 0.208 -0.384 0.995 1.00 0.00 H new ATOM 0 HA THR A 4 0.740 -3.201 1.278 1.00 0.00 H new ATOM 0 HB THR A 4 2.547 -2.712 -0.375 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.191 -0.665 -0.390 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.025 -2.176 -2.248 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.291 -3.343 -1.123 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.209 -1.636 -1.086 1.00 0.00 H new ATOM 55 N LYS A 5 2.895 -3.228 2.523 1.00 0.00 N ATOM 56 CA LYS A 5 4.027 -3.284 3.395 1.00 0.00 C ATOM 57 C LYS A 5 5.268 -2.948 2.575 1.00 0.00 C ATOM 58 O LYS A 5 6.168 -2.249 3.035 1.00 0.00 O ATOM 59 CB LYS A 5 4.138 -4.689 4.012 1.00 0.00 C ATOM 60 CG LYS A 5 5.241 -4.847 5.055 1.00 0.00 C ATOM 61 CD LYS A 5 5.269 -6.261 5.649 1.00 0.00 C ATOM 62 CE LYS A 5 5.673 -7.320 4.621 1.00 0.00 C ATOM 63 NZ LYS A 5 7.081 -7.170 4.183 1.00 0.00 N ATOM 0 H LYS A 5 2.591 -4.137 2.174 1.00 0.00 H new ATOM 0 HA LYS A 5 3.924 -2.569 4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.183 -4.944 4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.309 -5.409 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.206 -4.626 4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.092 -4.121 5.854 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.967 -6.286 6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.284 -6.504 6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.532 -8.312 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.016 -7.251 3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.350 -7.984 3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.181 -6.295 3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.701 -7.126 5.017 1.00 0.00 H new ATOM 77 N SER A 6 5.282 -3.418 1.349 1.00 0.00 N ATOM 78 CA SER A 6 6.374 -3.186 0.449 1.00 0.00 C ATOM 79 C SER A 6 6.216 -1.832 -0.246 1.00 0.00 C ATOM 80 O SER A 6 5.084 -1.283 -0.350 1.00 0.00 O ATOM 81 CB SER A 6 6.420 -4.318 -0.570 1.00 0.00 C ATOM 82 OG SER A 6 5.162 -4.471 -1.197 1.00 0.00 O ATOM 0 H SER A 6 4.527 -3.976 0.951 1.00 0.00 H new ATOM 0 HA SER A 6 7.311 -3.164 1.005 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.184 -4.110 -1.319 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.703 -5.248 -0.077 1.00 0.00 H new ATOM 0 HG SER A 6 5.208 -5.201 -1.850 1.00 0.00 H new ATOM 88 N ILE A 7 7.316 -1.293 -0.721 1.00 0.00 N ATOM 89 CA ILE A 7 7.300 -0.025 -1.404 1.00 0.00 C ATOM 90 C ILE A 7 6.954 -0.233 -2.882 1.00 0.00 C ATOM 91 O ILE A 7 7.150 -1.333 -3.415 1.00 0.00 O ATOM 92 CB ILE A 7 8.641 0.748 -1.267 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.811 -0.046 -1.866 1.00 0.00 C ATOM 94 CG2 ILE A 7 8.905 1.075 0.195 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.113 0.723 -1.918 1.00 0.00 C ATOM 0 H ILE A 7 8.239 -1.720 -0.644 1.00 0.00 H new ATOM 0 HA ILE A 7 6.534 0.588 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 7 8.557 1.678 -1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.959 -0.953 -1.280 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.545 -0.359 -2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.847 1.617 0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.094 1.692 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.964 0.151 0.770 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.890 0.094 -2.353 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.984 1.616 -2.529 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.405 1.013 -0.909 1.00 0.00 H new ATOM 107 N PRO A 8 6.378 0.775 -3.549 1.00 0.00 N ATOM 108 CA PRO A 8 6.016 2.060 -2.938 1.00 0.00 C ATOM 109 C PRO A 8 4.805 1.889 -2.018 1.00 0.00 C ATOM 110 O PRO A 8 3.992 0.992 -2.238 1.00 0.00 O ATOM 111 CB PRO A 8 5.639 2.944 -4.147 1.00 0.00 C ATOM 112 CG PRO A 8 6.098 2.186 -5.345 1.00 0.00 C ATOM 113 CD PRO A 8 6.028 0.743 -4.962 1.00 0.00 C ATOM 0 HA PRO A 8 6.817 2.481 -2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.565 3.124 -4.183 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.124 3.919 -4.088 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.463 2.394 -6.206 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.114 2.469 -5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.033 0.328 -5.124 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.725 0.136 -5.539 1.00 0.00 H new ATOM 121 N PRO A 9 4.710 2.669 -0.943 1.00 0.00 N ATOM 122 CA PRO A 9 3.556 2.629 -0.047 1.00 0.00 C ATOM 123 C PRO A 9 2.264 2.985 -0.782 1.00 0.00 C ATOM 124 O PRO A 9 1.998 4.152 -1.102 1.00 0.00 O ATOM 125 CB PRO A 9 3.877 3.677 1.007 1.00 0.00 C ATOM 126 CG PRO A 9 5.360 3.804 0.960 1.00 0.00 C ATOM 127 CD PRO A 9 5.727 3.624 -0.474 1.00 0.00 C ATOM 0 HA PRO A 9 3.393 1.636 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.389 4.626 0.786 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.535 3.366 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.683 4.777 1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.839 3.051 1.586 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.686 4.564 -1.025 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.737 3.231 -0.589 1.00 0.00 H new ATOM 135 N ARG A 10 1.521 1.979 -1.105 1.00 0.00 N ATOM 136 CA ARG A 10 0.289 2.109 -1.816 1.00 0.00 C ATOM 137 C ARG A 10 -0.839 1.958 -0.830 1.00 0.00 C ATOM 138 O ARG A 10 -1.025 0.876 -0.260 1.00 0.00 O ATOM 139 CB ARG A 10 0.231 1.015 -2.889 1.00 0.00 C ATOM 140 CG ARG A 10 1.218 1.207 -4.038 1.00 0.00 C ATOM 141 CD ARG A 10 1.678 -0.126 -4.625 1.00 0.00 C ATOM 142 NE ARG A 10 2.660 -0.786 -3.747 1.00 0.00 N ATOM 143 CZ ARG A 10 3.086 -2.054 -3.839 1.00 0.00 C ATOM 144 NH1 ARG A 10 2.564 -2.877 -4.736 1.00 0.00 N ATOM 145 NH2 ARG A 10 4.032 -2.495 -3.008 1.00 0.00 N ATOM 0 H ARG A 10 1.760 1.014 -0.875 1.00 0.00 H new ATOM 0 HA ARG A 10 0.208 3.081 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.423 0.051 -2.418 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.779 0.976 -3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.752 1.806 -4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.084 1.765 -3.683 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.817 -0.779 -4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.119 0.040 -5.608 1.00 0.00 H new ATOM 0 HE ARG A 10 3.055 -0.222 -2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.831 -2.548 -5.365 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.895 -3.840 -4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.428 -1.868 -2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.360 -3.459 -3.074 1.00 0.00 H new ATOM 159 N ALA A 11 -1.543 3.035 -0.558 1.00 0.00 N ATOM 160 CA ALA A 11 -2.627 2.970 0.390 1.00 0.00 C ATOM 161 C ALA A 11 -3.919 3.387 -0.251 1.00 0.00 C ATOM 162 O ALA A 11 -3.981 4.388 -0.979 1.00 0.00 O ATOM 163 CB ALA A 11 -2.368 3.773 1.680 1.00 0.00 C ATOM 0 H ALA A 11 -1.386 3.953 -0.974 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.701 1.927 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.226 3.678 2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.478 3.386 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.217 4.823 1.431 1.00 0.00 H new ATOM 168 N PHE A 12 -4.932 2.626 0.004 1.00 0.00 N ATOM 169 CA PHE A 12 -6.232 2.832 -0.587 1.00 0.00 C ATOM 170 C PHE A 12 -7.281 2.924 0.516 1.00 0.00 C ATOM 171 O PHE A 12 -7.162 2.238 1.542 1.00 0.00 O ATOM 172 CB PHE A 12 -6.542 1.690 -1.575 1.00 0.00 C ATOM 173 CG PHE A 12 -5.552 1.585 -2.709 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.445 0.752 -2.612 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.716 2.335 -3.858 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.526 0.678 -3.634 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.802 2.262 -4.887 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.701 1.434 -4.775 1.00 0.00 C ATOM 0 H PHE A 12 -4.889 1.828 0.638 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.246 3.768 -1.146 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.560 0.746 -1.031 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.540 1.839 -1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.303 0.155 -1.723 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.572 2.987 -3.951 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.668 0.028 -3.543 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.946 2.851 -5.780 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.980 1.379 -5.578 1.00 0.00 H new ATOM 188 N PRO A 13 -8.338 3.748 0.324 1.00 0.00 N ATOM 189 CA PRO A 13 -9.378 4.023 1.355 1.00 0.00 C ATOM 190 C PRO A 13 -10.328 2.848 1.642 1.00 0.00 C ATOM 191 O PRO A 13 -11.390 3.021 2.256 1.00 0.00 O ATOM 192 CB PRO A 13 -10.161 5.184 0.748 1.00 0.00 C ATOM 193 CG PRO A 13 -9.997 5.017 -0.718 1.00 0.00 C ATOM 194 CD PRO A 13 -8.606 4.509 -0.917 1.00 0.00 C ATOM 0 HA PRO A 13 -8.915 4.224 2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.212 5.148 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.771 6.145 1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.730 4.315 -1.116 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.146 5.963 -1.238 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.532 3.875 -1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.895 5.325 -1.050 1.00 0.00 H new ATOM 202 N ASP A 14 -9.966 1.687 1.200 1.00 0.00 N ATOM 203 CA ASP A 14 -10.735 0.484 1.444 1.00 0.00 C ATOM 204 C ASP A 14 -10.055 -0.371 2.494 1.00 0.00 C ATOM 205 O ASP A 14 -10.412 -1.525 2.696 1.00 0.00 O ATOM 206 CB ASP A 14 -10.942 -0.316 0.148 1.00 0.00 C ATOM 207 CG ASP A 14 -9.652 -0.704 -0.544 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.117 -1.795 -0.290 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.171 0.073 -1.381 1.00 0.00 O ATOM 0 H ASP A 14 -9.120 1.533 0.652 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.717 0.779 1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.507 -1.220 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.549 0.274 -0.539 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -0.956 2.529 3.346 1.00 0.00 N HETATM 216 C WMH A 101 -1.960 1.728 3.879 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.086 3.429 2.391 1.00 0.00 C HETATM 218 C2 WMH A 101 0.151 3.935 2.136 1.00 0.00 C HETATM 219 N1 WMH A 101 1.023 3.336 2.952 1.00 0.00 N HETATM 220 N2 WMH A 101 0.400 2.488 3.694 1.00 0.00 N