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+ 160:sc= -0.822 (180deg=-1.15) USER MOD Single : A 4 THR OG1 : rot 150:sc= 0.283 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -0.0501 (180deg=-0.303) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.337 -1.888 1.506 1.00 0.00 N ATOM 2 CA GLY A 1 -7.670 -2.873 2.298 1.00 0.00 C ATOM 3 C GLY A 1 -6.440 -3.303 1.595 1.00 0.00 C ATOM 4 O GLY A 1 -5.970 -4.423 1.752 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.334 -1.826 1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.421 -2.464 3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.325 -3.727 2.467 1.00 0.00 H new ATOM 8 N ARG A 2 -5.902 -2.395 0.834 1.00 0.00 N ATOM 9 CA ARG A 2 -4.797 -2.680 -0.012 1.00 0.00 C ATOM 10 C ARG A 2 -3.621 -1.845 0.436 1.00 0.00 C ATOM 11 O ARG A 2 -3.693 -0.624 0.444 1.00 0.00 O ATOM 12 CB ARG A 2 -5.195 -2.321 -1.426 1.00 0.00 C ATOM 13 CG ARG A 2 -4.311 -2.878 -2.513 1.00 0.00 C ATOM 14 CD ARG A 2 -4.782 -2.382 -3.868 1.00 0.00 C ATOM 15 NE ARG A 2 -6.225 -2.601 -4.079 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.880 -2.358 -5.212 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.233 -1.893 -6.278 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.186 -2.576 -5.266 1.00 0.00 N ATOM 0 H ARG A 2 -6.226 -1.429 0.788 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.518 -3.733 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.214 -2.669 -1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.210 -1.235 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.278 -2.575 -2.344 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.332 -3.968 -2.488 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.562 -1.318 -3.958 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.222 -2.891 -4.652 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.764 -2.968 -3.294 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.229 -1.721 -6.230 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.741 -1.709 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.679 -2.926 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.698 -2.393 -6.129 1.00 0.00 H new ATOM 32 N ALA A 3 -2.588 -2.497 0.848 1.00 0.00 N ATOM 33 CA ALA A 3 -1.386 -1.852 1.323 1.00 0.00 C ATOM 34 C ALA A 3 -0.197 -2.486 0.683 1.00 0.00 C ATOM 35 O ALA A 3 -0.130 -3.707 0.590 1.00 0.00 O ATOM 36 CB ALA A 3 -1.307 -1.966 2.851 1.00 0.00 C ATOM 0 H ALA A 3 -2.543 -3.516 0.869 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.404 -0.795 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.399 -1.478 3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.176 -1.483 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.289 -3.018 3.137 1.00 0.00 H new ATOM 41 N THR A 4 0.715 -1.686 0.209 1.00 0.00 N ATOM 42 CA THR A 4 1.893 -2.184 -0.390 1.00 0.00 C ATOM 43 C THR A 4 2.996 -2.243 0.642 1.00 0.00 C ATOM 44 O THR A 4 3.084 -1.382 1.521 1.00 0.00 O ATOM 45 CB THR A 4 2.327 -1.294 -1.576 1.00 0.00 C ATOM 46 OG1 THR A 4 2.443 0.069 -1.148 1.00 0.00 O ATOM 47 CG2 THR A 4 1.329 -1.380 -2.720 1.00 0.00 C ATOM 0 H THR A 4 0.650 -0.668 0.233 1.00 0.00 H new ATOM 0 HA THR A 4 1.694 -3.185 -0.772 1.00 0.00 H new ATOM 0 HB THR A 4 3.293 -1.653 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.129 0.522 -1.681 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.660 -0.744 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.260 -2.411 -3.066 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.350 -1.047 -2.375 1.00 0.00 H new ATOM 55 N LYS A 5 3.791 -3.269 0.582 1.00 0.00 N ATOM 56 CA LYS A 5 4.937 -3.394 1.457 1.00 0.00 C ATOM 57 C LYS A 5 6.140 -2.795 0.779 1.00 0.00 C ATOM 58 O LYS A 5 7.165 -2.516 1.411 1.00 0.00 O ATOM 59 CB LYS A 5 5.174 -4.851 1.807 1.00 0.00 C ATOM 60 CG LYS A 5 4.060 -5.441 2.637 1.00 0.00 C ATOM 61 CD LYS A 5 4.197 -6.936 2.791 1.00 0.00 C ATOM 62 CE LYS A 5 3.066 -7.499 3.631 1.00 0.00 C ATOM 63 NZ LYS A 5 1.732 -7.215 3.059 1.00 0.00 N ATOM 0 H LYS A 5 3.671 -4.045 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 5 4.752 -2.857 2.387 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.281 -5.428 0.888 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.114 -4.941 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.056 -4.974 3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.101 -5.211 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.196 -7.409 1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.154 -7.172 3.257 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.193 -8.577 3.728 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.122 -7.080 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.022 -7.823 3.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.490 -6.217 3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.745 -7.406 2.037 1.00 0.00 H new ATOM 77 N SER A 6 5.990 -2.569 -0.505 1.00 0.00 N ATOM 78 CA SER A 6 7.023 -1.980 -1.302 1.00 0.00 C ATOM 79 C SER A 6 7.042 -0.490 -1.022 1.00 0.00 C ATOM 80 O SER A 6 5.991 0.117 -0.888 1.00 0.00 O ATOM 81 CB SER A 6 6.741 -2.257 -2.772 1.00 0.00 C ATOM 82 OG SER A 6 6.573 -3.655 -2.983 1.00 0.00 O ATOM 0 H SER A 6 5.140 -2.792 -1.023 1.00 0.00 H new ATOM 0 HA SER A 6 7.997 -2.404 -1.058 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.843 -1.724 -3.085 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.562 -1.885 -3.384 1.00 0.00 H new ATOM 0 HG SER A 6 6.390 -3.823 -3.931 1.00 0.00 H new ATOM 88 N ILE A 7 8.217 0.075 -0.916 1.00 0.00 N ATOM 89 CA ILE A 7 8.372 1.473 -0.562 1.00 0.00 C ATOM 90 C ILE A 7 8.063 2.353 -1.781 1.00 0.00 C ATOM 91 O ILE A 7 8.576 2.089 -2.881 1.00 0.00 O ATOM 92 CB ILE A 7 9.814 1.744 -0.052 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.125 0.817 1.133 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.992 3.209 0.356 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.532 0.938 1.664 1.00 0.00 C ATOM 0 H ILE A 7 9.097 -0.416 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 7 7.673 1.717 0.238 1.00 0.00 H new ATOM 0 HB ILE A 7 10.512 1.539 -0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.425 1.032 1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.952 -0.215 0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.011 3.367 0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.801 3.852 -0.503 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.290 3.452 1.154 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.666 0.250 2.498 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.242 0.693 0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.706 1.959 2.004 1.00 0.00 H new ATOM 107 N PRO A 8 7.224 3.394 -1.631 1.00 0.00 N ATOM 108 CA PRO A 8 6.578 3.749 -0.360 1.00 0.00 C ATOM 109 C PRO A 8 5.306 2.938 -0.101 1.00 0.00 C ATOM 110 O PRO A 8 4.541 2.660 -1.036 1.00 0.00 O ATOM 111 CB PRO A 8 6.225 5.216 -0.561 1.00 0.00 C ATOM 112 CG PRO A 8 5.985 5.358 -2.025 1.00 0.00 C ATOM 113 CD PRO A 8 6.849 4.327 -2.710 1.00 0.00 C ATOM 0 HA PRO A 8 7.223 3.550 0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.340 5.491 0.013 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.035 5.866 -0.229 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.933 5.200 -2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.240 6.362 -2.363 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.306 3.818 -3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.728 4.783 -3.165 1.00 0.00 H new ATOM 121 N PRO A 9 5.079 2.516 1.151 1.00 0.00 N ATOM 122 CA PRO A 9 3.887 1.764 1.502 1.00 0.00 C ATOM 123 C PRO A 9 2.643 2.639 1.386 1.00 0.00 C ATOM 124 O PRO A 9 2.406 3.536 2.209 1.00 0.00 O ATOM 125 CB PRO A 9 4.124 1.327 2.954 1.00 0.00 C ATOM 126 CG PRO A 9 5.157 2.261 3.486 1.00 0.00 C ATOM 127 CD PRO A 9 5.964 2.736 2.309 1.00 0.00 C ATOM 0 HA PRO A 9 3.719 0.914 0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.205 1.385 3.537 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.467 0.293 3.002 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.690 3.102 3.999 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.794 1.758 4.214 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.234 3.787 2.410 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.894 2.176 2.212 1.00 0.00 H new ATOM 135 N ILE A 10 1.902 2.431 0.342 1.00 0.00 N ATOM 136 CA ILE A 10 0.713 3.185 0.092 1.00 0.00 C ATOM 137 C ILE A 10 -0.472 2.337 0.441 1.00 0.00 C ATOM 138 O ILE A 10 -0.463 1.113 0.212 1.00 0.00 O ATOM 139 CB ILE A 10 0.627 3.695 -1.374 1.00 0.00 C ATOM 140 CG1 ILE A 10 0.723 2.527 -2.374 1.00 0.00 C ATOM 141 CG2 ILE A 10 1.717 4.731 -1.636 1.00 0.00 C ATOM 142 CD1 ILE A 10 0.650 2.941 -3.823 1.00 0.00 C ATOM 0 H ILE A 10 2.107 1.727 -0.367 1.00 0.00 H new ATOM 0 HA ILE A 10 0.730 4.078 0.717 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.343 4.170 -1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.661 1.997 -2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.082 1.822 -2.169 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.647 5.081 -2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.589 5.574 -0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.695 4.279 -1.472 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.725 2.058 -4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.299 3.443 -4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.471 3.621 -4.049 1.00 0.00 H new ATOM 154 N ALA A 11 -1.455 2.936 1.044 1.00 0.00 N ATOM 155 CA ALA A 11 -2.580 2.195 1.485 1.00 0.00 C ATOM 156 C ALA A 11 -3.847 2.769 0.962 1.00 0.00 C ATOM 157 O ALA A 11 -4.033 3.993 0.895 1.00 0.00 O ATOM 158 CB ALA A 11 -2.632 2.052 3.013 1.00 0.00 C ATOM 0 H ALA A 11 -1.493 3.937 1.238 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.466 1.191 1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.513 1.476 3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.736 1.538 3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.683 3.041 3.469 1.00 0.00 H new ATOM 163 N PHE A 12 -4.703 1.899 0.582 1.00 0.00 N ATOM 164 CA PHE A 12 -5.972 2.234 0.032 1.00 0.00 C ATOM 165 C PHE A 12 -7.032 1.637 0.928 1.00 0.00 C ATOM 166 O PHE A 12 -6.915 0.455 1.289 1.00 0.00 O ATOM 167 CB PHE A 12 -6.115 1.662 -1.386 1.00 0.00 C ATOM 168 CG PHE A 12 -5.022 2.075 -2.345 1.00 0.00 C ATOM 169 CD1 PHE A 12 -3.977 1.211 -2.641 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.047 3.315 -2.954 1.00 0.00 C ATOM 171 CE1 PHE A 12 -2.986 1.579 -3.525 1.00 0.00 C ATOM 172 CE2 PHE A 12 -4.053 3.688 -3.838 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.024 2.820 -4.123 1.00 0.00 C ATOM 0 H PHE A 12 -4.539 0.894 0.645 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.077 3.317 -0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.134 0.574 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.076 1.975 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.940 0.238 -2.173 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.853 4.000 -2.736 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.180 0.896 -3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.084 4.661 -4.305 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.247 3.111 -4.814 1.00 0.00 H new ATOM 183 N PRO A 13 -8.056 2.446 1.330 1.00 0.00 N ATOM 184 CA PRO A 13 -9.193 2.017 2.201 1.00 0.00 C ATOM 185 C PRO A 13 -9.811 0.663 1.801 1.00 0.00 C ATOM 186 O PRO A 13 -10.443 -0.010 2.619 1.00 0.00 O ATOM 187 CB PRO A 13 -10.217 3.118 2.004 1.00 0.00 C ATOM 188 CG PRO A 13 -9.421 4.336 1.678 1.00 0.00 C ATOM 189 CD PRO A 13 -8.165 3.879 0.987 1.00 0.00 C ATOM 0 HA PRO A 13 -8.859 1.875 3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.910 2.873 1.199 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.814 3.267 2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.991 5.007 1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.180 4.892 2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.229 4.025 -0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.295 4.438 1.333 1.00 0.00 H new ATOM 197 N ASP A 14 -9.631 0.301 0.534 1.00 0.00 N ATOM 198 CA ASP A 14 -9.979 -1.019 -0.040 1.00 0.00 C ATOM 199 C ASP A 14 -9.410 -2.170 0.805 1.00 0.00 C ATOM 200 O ASP A 14 -9.969 -3.272 0.845 1.00 0.00 O ATOM 201 CB ASP A 14 -9.402 -1.090 -1.472 1.00 0.00 C ATOM 202 CG ASP A 14 -9.391 -2.482 -2.093 1.00 0.00 C ATOM 203 OD1 ASP A 14 -10.456 -3.002 -2.472 1.00 0.00 O ATOM 204 OD2 ASP A 14 -8.299 -3.049 -2.275 1.00 0.00 O ATOM 0 H ASP A 14 -9.225 0.933 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.064 -1.126 -0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.981 -0.426 -2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.381 -0.708 -1.456 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -1.103 0.249 3.814 1.00 0.00 N HETATM 211 C WMH A 101 -1.967 -0.814 3.575 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.367 1.516 3.614 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.261 2.230 3.948 1.00 0.00 C HETATM 214 N1 WMH A 101 0.676 1.375 4.356 1.00 0.00 N HETATM 215 N2 WMH A 101 0.216 0.169 4.293 1.00 0.00 N