USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 hydrogens (0 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 Single : X 7 SER OG : rot 180:sc= -0.0108 USER MOD Single : X 8 CYS SG : rot 180:sc= -0.0144 USER MOD Single : X 13 THR OG1 : rot 5:sc= -0.789! USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -1.039 -9.599 -0.105 1.00 0.00 N ATOM 43 CA ARG X 4 -2.212 -8.903 0.414 1.00 0.00 C ATOM 44 C ARG X 4 -1.969 -8.444 1.848 1.00 0.00 C ATOM 45 O ARG X 4 -2.828 -8.603 2.714 1.00 0.00 O ATOM 46 CB ARG X 4 -3.429 -9.830 0.372 1.00 0.00 C ATOM 47 CG ARG X 4 -3.688 -10.268 -1.070 1.00 0.00 C ATOM 48 CD ARG X 4 -5.112 -10.812 -1.190 1.00 0.00 C ATOM 49 NE ARG X 4 -6.005 -9.781 -1.707 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.031 -9.481 -3.002 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.837 -8.553 -3.440 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.250 -10.114 -3.834 1.00 0.00 N ATOM 0 HA ARG X 4 -2.400 -8.029 -0.209 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -3.257 -10.702 1.003 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -4.304 -9.317 0.770 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.551 -9.425 -1.747 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -2.969 -11.033 -1.364 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.123 -11.678 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.463 -11.151 -0.215 1.00 0.00 H new ATOM 0 HE ARG X 4 -6.620 -9.282 -1.064 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.447 -8.058 -2.789 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.857 -8.322 -4.433 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -4.620 -10.839 -3.491 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -5.270 -9.884 -4.828 1.00 0.00 H new ATOM 66 N GLY X 5 -0.793 -7.875 2.088 1.00 0.00 N ATOM 67 CA GLY X 5 -0.446 -7.396 3.422 1.00 0.00 C ATOM 68 C GLY X 5 0.618 -6.306 3.350 1.00 0.00 C ATOM 69 O GLY X 5 0.300 -5.117 3.313 1.00 0.00 O ATOM 0 H GLY X 5 -0.069 -7.735 1.383 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.337 -7.008 3.916 1.00 0.00 H new ATOM 0 HA3 GLY X 5 -0.081 -8.226 4.027 1.00 0.00 H new ATOM 73 N PHE X 6 1.881 -6.718 3.332 1.00 0.00 N ATOM 74 CA PHE X 6 2.985 -5.767 3.265 1.00 0.00 C ATOM 75 C PHE X 6 2.703 -4.690 2.223 1.00 0.00 C ATOM 76 O PHE X 6 2.851 -3.498 2.492 1.00 0.00 O ATOM 77 CB PHE X 6 4.281 -6.497 2.911 1.00 0.00 C ATOM 78 CG PHE X 6 5.309 -6.250 3.990 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.338 -7.066 5.128 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.231 -5.206 3.854 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.290 -6.837 6.129 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.183 -4.977 4.854 1.00 0.00 C ATOM 83 CZ PHE X 6 7.212 -5.793 5.993 1.00 0.00 C ATOM 0 H PHE X 6 2.165 -7.697 3.363 1.00 0.00 H new ATOM 0 HA PHE X 6 3.091 -5.292 4.240 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.093 -7.566 2.811 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.657 -6.148 1.949 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.626 -7.872 5.233 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.208 -4.577 2.977 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.313 -7.466 7.006 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.895 -4.172 4.748 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.946 -5.616 6.766 1.00 0.00 H new ATOM 93 N SER X 7 2.298 -5.117 1.032 1.00 0.00 N ATOM 94 CA SER X 7 1.999 -4.179 -0.044 1.00 0.00 C ATOM 95 C SER X 7 0.588 -3.618 0.110 1.00 0.00 C ATOM 96 O SER X 7 0.237 -2.617 -0.514 1.00 0.00 O ATOM 97 CB SER X 7 2.126 -4.879 -1.396 1.00 0.00 C ATOM 98 OG SER X 7 1.566 -4.052 -2.407 1.00 0.00 O ATOM 0 H SER X 7 2.170 -6.099 0.788 1.00 0.00 H new ATOM 0 HA SER X 7 2.712 -3.356 0.008 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.174 -5.083 -1.616 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.613 -5.840 -1.371 1.00 0.00 H new ATOM 0 HG SER X 7 1.647 -4.497 -3.276 1.00 0.00 H new ATOM 104 N CYS X 8 -0.215 -4.271 0.942 1.00 0.00 N ATOM 105 CA CYS X 8 -1.586 -3.830 1.168 1.00 0.00 C ATOM 106 C CYS X 8 -1.613 -2.579 2.042 1.00 0.00 C ATOM 107 O CYS X 8 -2.285 -1.600 1.719 1.00 0.00 O ATOM 108 CB CYS X 8 -2.389 -4.944 1.842 1.00 0.00 C ATOM 109 SG CYS X 8 -4.157 -4.585 1.698 1.00 0.00 S ATOM 0 H CYS X 8 0.057 -5.102 1.468 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.033 -3.593 0.203 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -2.163 -5.903 1.376 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.108 -5.025 2.892 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.840 -5.532 2.269 1.00 0.00 H new ATOM 115 N LEU X 9 -0.881 -2.620 3.150 1.00 0.00 N ATOM 116 CA LEU X 9 -0.832 -1.483 4.063 1.00 0.00 C ATOM 117 C LEU X 9 -0.083 -0.315 3.428 1.00 0.00 C ATOM 118 O LEU X 9 -0.192 0.824 3.884 1.00 0.00 O ATOM 119 CB LEU X 9 -0.143 -1.885 5.368 1.00 0.00 C ATOM 120 CG LEU X 9 1.323 -2.212 5.091 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.206 -1.063 5.584 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.706 -3.497 5.827 1.00 0.00 C ATOM 0 H LEU X 9 -0.318 -3.421 3.436 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.855 -1.171 4.276 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.215 -1.075 6.094 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.643 -2.750 5.804 1.00 0.00 H new ATOM 0 HG LEU X 9 1.467 -2.348 4.019 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.252 -1.297 5.386 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.934 -0.146 5.062 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.061 -0.927 6.656 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.752 -3.731 5.630 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.561 -3.360 6.898 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.079 -4.317 5.478 1.00 0.00 H new ATOM 134 N LEU X 10 0.674 -0.601 2.374 1.00 0.00 N ATOM 135 CA LEU X 10 1.429 0.437 1.686 1.00 0.00 C ATOM 136 C LEU X 10 0.583 1.047 0.574 1.00 0.00 C ATOM 137 O LEU X 10 0.678 2.240 0.290 1.00 0.00 O ATOM 138 CB LEU X 10 2.715 -0.156 1.097 1.00 0.00 C ATOM 139 CG LEU X 10 3.679 -0.545 2.224 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.885 -1.274 1.630 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.163 0.707 2.968 1.00 0.00 C ATOM 0 H LEU X 10 0.780 -1.536 1.981 1.00 0.00 H new ATOM 0 HA LEU X 10 1.691 1.217 2.401 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.478 -1.031 0.492 1.00 0.00 H new ATOM 0 HB3 LEU X 10 3.190 0.569 0.436 1.00 0.00 H new ATOM 0 HG LEU X 10 3.157 -1.196 2.925 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.572 -1.552 2.429 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.548 -2.172 1.112 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.395 -0.618 0.924 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.847 0.415 3.765 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.679 1.368 2.271 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.308 1.229 3.397 1.00 0.00 H new ATOM 153 N LEU X 11 -0.251 0.217 -0.047 1.00 0.00 N ATOM 154 CA LEU X 11 -1.117 0.682 -1.123 1.00 0.00 C ATOM 155 C LEU X 11 -2.327 1.418 -0.555 1.00 0.00 C ATOM 156 O LEU X 11 -2.647 2.527 -0.984 1.00 0.00 O ATOM 157 CB LEU X 11 -1.590 -0.508 -1.962 1.00 0.00 C ATOM 158 CG LEU X 11 -2.495 -0.011 -3.091 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.084 -0.677 -4.405 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.948 -0.367 -2.772 1.00 0.00 C ATOM 0 H LEU X 11 -0.344 -0.774 0.175 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.550 1.368 -1.752 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -0.732 -1.038 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.130 -1.217 -1.334 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.397 1.070 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.729 -0.323 -5.210 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.048 -0.425 -4.632 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.182 -1.759 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.594 -0.013 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.045 -1.449 -2.677 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.242 0.107 -1.835 1.00 0.00 H new ATOM 172 N LEU X 12 -2.993 0.793 0.410 1.00 0.00 N ATOM 173 CA LEU X 12 -4.167 1.397 1.031 1.00 0.00 C ATOM 174 C LEU X 12 -3.910 2.867 1.350 1.00 0.00 C ATOM 175 O LEU X 12 -4.846 3.653 1.494 1.00 0.00 O ATOM 176 CB LEU X 12 -4.522 0.648 2.317 1.00 0.00 C ATOM 177 CG LEU X 12 -5.462 -0.513 1.988 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.314 -1.605 3.048 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.906 -0.008 1.974 1.00 0.00 C ATOM 0 H LEU X 12 -2.743 -0.125 0.777 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.999 1.330 0.330 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.616 0.273 2.794 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.998 1.326 3.026 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.209 -0.921 1.009 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.984 -2.432 2.814 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.285 -1.963 3.060 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.568 -1.199 4.027 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.578 -0.834 1.740 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.159 0.399 2.953 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.012 0.771 1.219 1.00 0.00 H new ATOM 191 N THR X 13 -2.636 3.230 1.457 1.00 0.00 N ATOM 192 CA THR X 13 -2.267 4.608 1.757 1.00 0.00 C ATOM 193 C THR X 13 -2.104 5.407 0.469 1.00 0.00 C ATOM 194 O THR X 13 -2.637 6.508 0.337 1.00 0.00 O ATOM 195 CB THR X 13 -0.960 4.639 2.552 1.00 0.00 C ATOM 196 OG1 THR X 13 0.033 3.901 1.853 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.183 4.021 3.932 1.00 0.00 C ATOM 0 H THR X 13 -1.847 2.594 1.341 1.00 0.00 H new ATOM 0 HA THR X 13 -3.061 5.058 2.353 1.00 0.00 H new ATOM 0 HB THR X 13 -0.631 5.671 2.671 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.324 3.609 0.988 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.251 4.044 4.496 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.945 4.589 4.466 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.513 2.988 3.819 1.00 0.00 H new ATOM 216 N GLU X 15 1.079 4.569 -1.443 1.00 0.00 N ATOM 217 CA GLU X 15 2.492 4.379 -1.751 1.00 0.00 C ATOM 218 C GLU X 15 2.648 3.581 -3.040 1.00 0.00 C ATOM 219 O GLU X 15 3.157 4.091 -4.037 1.00 0.00 O ATOM 220 CB GLU X 15 3.188 3.646 -0.605 1.00 0.00 C ATOM 221 CG GLU X 15 2.885 4.353 0.718 1.00 0.00 C ATOM 222 CD GLU X 15 4.187 4.744 1.408 1.00 0.00 C ATOM 223 OE1 GLU X 15 4.258 5.856 1.906 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.092 3.927 1.430 1.00 0.00 O ATOM 0 HA GLU X 15 2.953 5.358 -1.880 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.847 2.611 -0.562 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.264 3.621 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.279 5.241 0.536 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.303 3.697 1.366 1.00 0.00 H new ATOM 231 N ILE X 16 2.204 2.327 -3.018 1.00 0.00 N ATOM 232 CA ILE X 16 2.303 1.479 -4.200 1.00 0.00 C ATOM 233 C ILE X 16 1.270 1.891 -5.242 1.00 0.00 C ATOM 234 O ILE X 16 0.494 1.063 -5.719 1.00 0.00 O ATOM 235 CB ILE X 16 2.084 0.015 -3.819 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.847 -0.302 -2.530 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.592 -0.884 -4.947 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.287 0.203 -2.645 1.00 0.00 C ATOM 0 H ILE X 16 1.778 1.881 -2.206 1.00 0.00 H new ATOM 0 HA ILE X 16 3.301 1.598 -4.622 1.00 0.00 H new ATOM 0 HB ILE X 16 1.020 -0.163 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE X 16 2.354 0.168 -1.679 1.00 0.00 H new ATOM 0 HG13 ILE X 16 2.842 -1.377 -2.348 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.437 -1.929 -4.678 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.046 -0.661 -5.864 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.655 -0.704 -5.105 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.827 -0.024 -1.726 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.779 -0.287 -3.485 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.283 1.281 -2.806 1.00 0.00 H new