USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 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 Set 1.1: A 4 THR OG1 : rot 112:sc= 1.13 USER MOD Set 1.2: A 6 SER OG : rot 91:sc= 0.723 USER MOD Single : A 1 GLY N :NH3+ 171:sc= -0.188 (180deg=-0.335) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.795 -1.648 1.742 1.00 0.00 N ATOM 2 CA GLY A 1 -8.109 -2.743 2.365 1.00 0.00 C ATOM 3 C GLY A 1 -7.049 -3.341 1.482 1.00 0.00 C ATOM 4 O GLY A 1 -7.108 -4.527 1.151 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.611 -1.372 2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.652 -2.399 3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.831 -3.514 2.632 1.00 0.00 H new ATOM 8 N ARG A 2 -6.090 -2.535 1.093 1.00 0.00 N ATOM 9 CA ARG A 2 -4.993 -2.999 0.268 1.00 0.00 C ATOM 10 C ARG A 2 -3.758 -2.178 0.573 1.00 0.00 C ATOM 11 O ARG A 2 -3.768 -0.971 0.420 1.00 0.00 O ATOM 12 CB ARG A 2 -5.347 -2.904 -1.231 1.00 0.00 C ATOM 13 CG ARG A 2 -4.268 -3.421 -2.190 1.00 0.00 C ATOM 14 CD ARG A 2 -3.994 -4.911 -1.996 1.00 0.00 C ATOM 15 NE ARG A 2 -5.190 -5.736 -2.236 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.256 -7.073 -2.093 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.186 -7.766 -1.728 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.394 -7.706 -2.343 1.00 0.00 N ATOM 0 H ARG A 2 -6.045 -1.545 1.336 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.799 -4.047 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.266 -3.464 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.557 -1.862 -1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.581 -3.241 -3.218 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.346 -2.860 -2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.199 -5.223 -2.673 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.635 -5.083 -0.981 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.038 -5.255 -2.535 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.303 -7.286 -1.553 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.246 -8.779 -1.622 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.215 -7.180 -2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.448 -8.719 -2.236 1.00 0.00 H new ATOM 32 N ALA A 3 -2.735 -2.828 1.032 1.00 0.00 N ATOM 33 CA ALA A 3 -1.475 -2.198 1.357 1.00 0.00 C ATOM 34 C ALA A 3 -0.346 -2.975 0.742 1.00 0.00 C ATOM 35 O ALA A 3 -0.344 -4.201 0.784 1.00 0.00 O ATOM 36 CB ALA A 3 -1.317 -2.088 2.881 1.00 0.00 C ATOM 0 H ALA A 3 -2.744 -3.834 1.198 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.455 -1.188 0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.365 -1.612 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.132 -1.489 3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.343 -3.084 3.322 1.00 0.00 H new ATOM 41 N THR A 4 0.566 -2.281 0.125 1.00 0.00 N ATOM 42 CA THR A 4 1.704 -2.901 -0.496 1.00 0.00 C ATOM 43 C THR A 4 2.916 -2.853 0.440 1.00 0.00 C ATOM 44 O THR A 4 2.893 -2.139 1.447 1.00 0.00 O ATOM 45 CB THR A 4 2.014 -2.191 -1.825 1.00 0.00 C ATOM 46 OG1 THR A 4 2.089 -0.768 -1.614 1.00 0.00 O ATOM 47 CG2 THR A 4 0.930 -2.485 -2.856 1.00 0.00 C ATOM 0 H THR A 4 0.543 -1.265 0.037 1.00 0.00 H new ATOM 0 HA THR A 4 1.477 -3.948 -0.699 1.00 0.00 H new ATOM 0 HB THR A 4 2.970 -2.561 -2.196 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.013 -0.467 -1.741 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.167 -1.974 -3.789 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.878 -3.559 -3.033 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.032 -2.132 -2.483 1.00 0.00 H new ATOM 55 N LYS A 5 3.963 -3.607 0.131 1.00 0.00 N ATOM 56 CA LYS A 5 5.166 -3.613 0.965 1.00 0.00 C ATOM 57 C LYS A 5 6.279 -2.797 0.327 1.00 0.00 C ATOM 58 O LYS A 5 7.459 -3.009 0.611 1.00 0.00 O ATOM 59 CB LYS A 5 5.668 -5.038 1.247 1.00 0.00 C ATOM 60 CG LYS A 5 4.707 -5.906 2.047 1.00 0.00 C ATOM 61 CD LYS A 5 5.354 -7.225 2.481 1.00 0.00 C ATOM 62 CE LYS A 5 6.494 -6.993 3.480 1.00 0.00 C ATOM 63 NZ LYS A 5 7.094 -8.255 3.961 1.00 0.00 N ATOM 0 H LYS A 5 4.008 -4.219 -0.684 1.00 0.00 H new ATOM 0 HA LYS A 5 4.887 -3.157 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.875 -5.530 0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.613 -4.975 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.372 -5.359 2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.822 -6.116 1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.600 -7.870 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.738 -7.748 1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.266 -6.384 3.010 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.116 -6.427 4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.859 -8.042 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.366 -8.827 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.480 -8.785 3.154 1.00 0.00 H new ATOM 77 N SER A 6 5.906 -1.849 -0.494 1.00 0.00 N ATOM 78 CA SER A 6 6.861 -1.005 -1.154 1.00 0.00 C ATOM 79 C SER A 6 7.386 0.061 -0.191 1.00 0.00 C ATOM 80 O SER A 6 6.953 0.141 0.972 1.00 0.00 O ATOM 81 CB SER A 6 6.194 -0.358 -2.366 1.00 0.00 C ATOM 82 OG SER A 6 4.973 0.288 -1.997 1.00 0.00 O ATOM 0 H SER A 6 4.933 -1.643 -0.722 1.00 0.00 H new ATOM 0 HA SER A 6 7.711 -1.601 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.872 0.368 -2.814 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.994 -1.116 -3.123 1.00 0.00 H new ATOM 0 HG SER A 6 5.154 1.224 -1.771 1.00 0.00 H new ATOM 88 N ILE A 7 8.315 0.854 -0.660 1.00 0.00 N ATOM 89 CA ILE A 7 8.832 1.962 0.098 1.00 0.00 C ATOM 90 C ILE A 7 8.811 3.190 -0.813 1.00 0.00 C ATOM 91 O ILE A 7 9.580 3.247 -1.775 1.00 0.00 O ATOM 92 CB ILE A 7 10.291 1.708 0.598 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.357 0.452 1.492 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.812 2.929 1.357 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.751 0.107 1.986 1.00 0.00 C ATOM 0 H ILE A 7 8.736 0.748 -1.583 1.00 0.00 H new ATOM 0 HA ILE A 7 8.214 2.105 0.984 1.00 0.00 H new ATOM 0 HB ILE A 7 10.925 1.539 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.705 0.599 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.962 -0.397 0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.829 2.738 1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.808 3.797 0.697 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.171 3.124 2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.706 -0.788 2.606 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.405 -0.075 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.144 0.936 2.574 1.00 0.00 H new ATOM 107 N PRO A 8 7.892 4.146 -0.603 1.00 0.00 N ATOM 108 CA PRO A 8 6.860 4.086 0.446 1.00 0.00 C ATOM 109 C PRO A 8 5.722 3.114 0.076 1.00 0.00 C ATOM 110 O PRO A 8 5.500 2.823 -1.112 1.00 0.00 O ATOM 111 CB PRO A 8 6.328 5.524 0.479 1.00 0.00 C ATOM 112 CG PRO A 8 6.518 6.023 -0.905 1.00 0.00 C ATOM 113 CD PRO A 8 7.789 5.392 -1.394 1.00 0.00 C ATOM 0 HA PRO A 8 7.253 3.730 1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.278 5.552 0.770 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.875 6.133 1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.675 5.748 -1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.589 7.111 -0.923 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.747 5.185 -2.463 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.648 6.043 -1.229 1.00 0.00 H new ATOM 121 N PRO A 9 5.036 2.551 1.068 1.00 0.00 N ATOM 122 CA PRO A 9 3.926 1.650 0.822 1.00 0.00 C ATOM 123 C PRO A 9 2.673 2.409 0.400 1.00 0.00 C ATOM 124 O PRO A 9 2.389 3.511 0.907 1.00 0.00 O ATOM 125 CB PRO A 9 3.719 0.962 2.165 1.00 0.00 C ATOM 126 CG PRO A 9 4.219 1.931 3.177 1.00 0.00 C ATOM 127 CD PRO A 9 5.309 2.717 2.512 1.00 0.00 C ATOM 0 HA PRO A 9 4.128 0.951 0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.667 0.727 2.330 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.267 0.021 2.215 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.417 2.588 3.514 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.597 1.412 4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.281 3.766 2.806 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.295 2.337 2.779 1.00 0.00 H new ATOM 135 N ILE A 10 1.945 1.850 -0.523 1.00 0.00 N ATOM 136 CA ILE A 10 0.735 2.462 -1.011 1.00 0.00 C ATOM 137 C ILE A 10 -0.435 1.746 -0.380 1.00 0.00 C ATOM 138 O ILE A 10 -0.510 0.506 -0.436 1.00 0.00 O ATOM 139 CB ILE A 10 0.631 2.367 -2.561 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.870 3.001 -3.217 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.648 3.052 -3.057 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.893 2.902 -4.731 1.00 0.00 C ATOM 0 H ILE A 10 2.170 0.957 -0.961 1.00 0.00 H new ATOM 0 HA ILE A 10 0.737 3.520 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 10 0.588 1.315 -2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.920 4.052 -2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.764 2.520 -2.819 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.704 2.976 -4.143 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.517 2.565 -2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.634 4.103 -2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.799 3.373 -5.113 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.877 1.853 -5.027 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.020 3.409 -5.142 1.00 0.00 H new ATOM 154 N ALA A 11 -1.308 2.479 0.262 1.00 0.00 N ATOM 155 CA ALA A 11 -2.435 1.871 0.891 1.00 0.00 C ATOM 156 C ALA A 11 -3.715 2.430 0.353 1.00 0.00 C ATOM 157 O ALA A 11 -3.795 3.606 -0.028 1.00 0.00 O ATOM 158 CB ALA A 11 -2.403 1.981 2.422 1.00 0.00 C ATOM 0 H ALA A 11 -1.254 3.493 0.359 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.381 0.809 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.287 1.500 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.508 1.490 2.803 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.391 3.032 2.711 1.00 0.00 H new ATOM 163 N PHE A 12 -4.683 1.579 0.283 1.00 0.00 N ATOM 164 CA PHE A 12 -5.996 1.903 -0.182 1.00 0.00 C ATOM 165 C PHE A 12 -6.973 1.610 0.942 1.00 0.00 C ATOM 166 O PHE A 12 -6.932 0.504 1.513 1.00 0.00 O ATOM 167 CB PHE A 12 -6.349 1.054 -1.411 1.00 0.00 C ATOM 168 CG PHE A 12 -5.428 1.235 -2.589 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.324 0.411 -2.761 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.668 2.223 -3.527 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.484 0.571 -3.841 1.00 0.00 C ATOM 172 CE2 PHE A 12 -4.831 2.388 -4.610 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.736 1.562 -4.768 1.00 0.00 C ATOM 0 H PHE A 12 -4.581 0.602 0.557 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.044 2.954 -0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.345 0.003 -1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.366 1.295 -1.722 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.121 -0.366 -2.039 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.522 2.873 -3.409 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.629 -0.078 -3.962 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.032 3.163 -5.335 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.078 1.691 -5.615 1.00 0.00 H new ATOM 183 N PRO A 13 -7.868 2.567 1.276 1.00 0.00 N ATOM 184 CA PRO A 13 -8.818 2.440 2.399 1.00 0.00 C ATOM 185 C PRO A 13 -9.758 1.239 2.281 1.00 0.00 C ATOM 186 O PRO A 13 -10.336 0.802 3.274 1.00 0.00 O ATOM 187 CB PRO A 13 -9.611 3.753 2.371 1.00 0.00 C ATOM 188 CG PRO A 13 -9.389 4.308 1.012 1.00 0.00 C ATOM 189 CD PRO A 13 -8.019 3.863 0.595 1.00 0.00 C ATOM 0 HA PRO A 13 -8.285 2.269 3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.671 3.578 2.557 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.261 4.442 3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.145 3.945 0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.459 5.396 1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.940 3.761 -0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.253 4.573 0.905 1.00 0.00 H new ATOM 197 N ASP A 14 -9.913 0.703 1.072 1.00 0.00 N ATOM 198 CA ASP A 14 -10.729 -0.500 0.885 1.00 0.00 C ATOM 199 C ASP A 14 -10.081 -1.723 1.499 1.00 0.00 C ATOM 200 O ASP A 14 -10.752 -2.722 1.754 1.00 0.00 O ATOM 201 CB ASP A 14 -11.098 -0.778 -0.579 1.00 0.00 C ATOM 202 CG ASP A 14 -12.236 0.072 -1.085 1.00 0.00 C ATOM 203 OD1 ASP A 14 -13.381 -0.107 -0.616 1.00 0.00 O ATOM 204 OD2 ASP A 14 -12.021 0.906 -1.988 1.00 0.00 O ATOM 0 H ASP A 14 -9.493 1.073 0.219 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.660 -0.290 1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.222 -0.608 -1.205 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.366 -1.829 -0.684 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -0.948 0.244 3.471 1.00 0.00 N HETATM 211 C WMH A 101 -1.872 -0.795 3.452 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.149 1.474 3.055 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.003 2.164 3.239 1.00 0.00 C HETATM 214 N1 WMH A 101 0.894 1.350 3.769 1.00 0.00 N HETATM 215 N2 WMH A 101 0.374 0.183 3.929 1.00 0.00 N