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 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -13:sc= 0.494 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.961 -10.278 0.438 1.00 0.00 N ATOM 43 CA ARG X 4 -0.399 -9.766 0.314 1.00 0.00 C ATOM 44 C ARG X 4 -0.768 -8.918 1.530 1.00 0.00 C ATOM 45 O ARG X 4 -1.946 -8.703 1.817 1.00 0.00 O ATOM 46 CB ARG X 4 -1.381 -10.937 0.178 1.00 0.00 C ATOM 47 CG ARG X 4 -1.978 -10.952 -1.232 1.00 0.00 C ATOM 48 CD ARG X 4 -0.868 -11.192 -2.256 1.00 0.00 C ATOM 49 NE ARG X 4 -1.143 -12.402 -3.021 1.00 0.00 N ATOM 50 CZ ARG X 4 -0.248 -12.897 -3.871 1.00 0.00 C ATOM 51 NH1 ARG X 4 -0.518 -13.983 -4.541 1.00 0.00 N ATOM 52 NH2 ARG X 4 0.900 -12.297 -4.034 1.00 0.00 N ATOM 0 HA ARG X 4 -0.456 -9.138 -0.575 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -0.868 -11.878 0.376 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.176 -10.845 0.918 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.734 -11.734 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -2.477 -10.005 -1.437 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -0.792 -10.337 -2.928 1.00 0.00 H new ATOM 0 HD3 ARG X 4 0.092 -11.284 -1.748 1.00 0.00 H new ATOM 0 HE ARG X 4 -2.038 -12.877 -2.902 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -1.415 -14.452 -4.413 1.00 0.00 H new ATOM 0 HH12 ARG X 4 0.168 -14.364 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG X 4 1.111 -11.448 -3.509 1.00 0.00 H new ATOM 0 HH22 ARG X 4 1.586 -12.677 -4.686 1.00 0.00 H new ATOM 66 N GLY X 5 0.249 -8.435 2.240 1.00 0.00 N ATOM 67 CA GLY X 5 0.022 -7.610 3.423 1.00 0.00 C ATOM 68 C GLY X 5 0.902 -6.365 3.402 1.00 0.00 C ATOM 69 O GLY X 5 0.415 -5.253 3.200 1.00 0.00 O ATOM 0 H GLY X 5 1.231 -8.599 2.019 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.027 -7.317 3.470 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.231 -8.191 4.321 1.00 0.00 H new ATOM 73 N PHE X 6 2.199 -6.559 3.616 1.00 0.00 N ATOM 74 CA PHE X 6 3.139 -5.442 3.622 1.00 0.00 C ATOM 75 C PHE X 6 2.898 -4.526 2.426 1.00 0.00 C ATOM 76 O PHE X 6 3.043 -3.308 2.529 1.00 0.00 O ATOM 77 CB PHE X 6 4.574 -5.969 3.581 1.00 0.00 C ATOM 78 CG PHE X 6 5.290 -5.583 4.854 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.152 -4.481 4.865 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.092 -6.330 6.021 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.817 -4.124 6.044 1.00 0.00 C ATOM 82 CE2 PHE X 6 5.758 -5.973 7.200 1.00 0.00 C ATOM 83 CZ PHE X 6 6.620 -4.870 7.211 1.00 0.00 C ATOM 0 H PHE X 6 2.622 -7.471 3.786 1.00 0.00 H new ATOM 0 HA PHE X 6 2.986 -4.870 4.537 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.571 -7.053 3.467 1.00 0.00 H new ATOM 0 HB3 PHE X 6 5.098 -5.559 2.718 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.304 -3.906 3.964 1.00 0.00 H new ATOM 0 HD2 PHE X 6 4.427 -7.181 6.012 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.482 -3.273 6.053 1.00 0.00 H new ATOM 0 HE2 PHE X 6 5.607 -6.549 8.101 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.133 -4.595 8.121 1.00 0.00 H new ATOM 93 N SER X 7 2.537 -5.119 1.295 1.00 0.00 N ATOM 94 CA SER X 7 2.284 -4.345 0.085 1.00 0.00 C ATOM 95 C SER X 7 0.796 -4.045 -0.064 1.00 0.00 C ATOM 96 O SER X 7 0.388 -3.317 -0.969 1.00 0.00 O ATOM 97 CB SER X 7 2.775 -5.117 -1.139 1.00 0.00 C ATOM 98 OG SER X 7 4.128 -4.769 -1.403 1.00 0.00 O ATOM 0 H SER X 7 2.413 -6.126 1.190 1.00 0.00 H new ATOM 0 HA SER X 7 2.825 -3.402 0.163 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.691 -6.190 -0.964 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.153 -4.885 -2.003 1.00 0.00 H new ATOM 0 HG SER X 7 4.446 -5.264 -2.187 1.00 0.00 H new ATOM 104 N CYS X 8 -0.010 -4.611 0.828 1.00 0.00 N ATOM 105 CA CYS X 8 -1.453 -4.396 0.782 1.00 0.00 C ATOM 106 C CYS X 8 -1.850 -3.190 1.628 1.00 0.00 C ATOM 107 O CYS X 8 -2.772 -2.453 1.280 1.00 0.00 O ATOM 108 CB CYS X 8 -2.180 -5.640 1.293 1.00 0.00 C ATOM 109 SG CYS X 8 -3.864 -5.672 0.628 1.00 0.00 S ATOM 0 H CYS X 8 0.307 -5.217 1.585 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.737 -4.204 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.641 -6.538 0.991 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.208 -5.636 2.383 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.481 -6.731 1.061 1.00 0.00 H new ATOM 115 N LEU X 9 -1.150 -2.992 2.741 1.00 0.00 N ATOM 116 CA LEU X 9 -1.446 -1.868 3.625 1.00 0.00 C ATOM 117 C LEU X 9 -0.798 -0.590 3.103 1.00 0.00 C ATOM 118 O LEU X 9 -1.144 0.512 3.531 1.00 0.00 O ATOM 119 CB LEU X 9 -0.937 -2.162 5.038 1.00 0.00 C ATOM 120 CG LEU X 9 0.590 -2.238 5.029 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.174 -0.952 5.620 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.044 -3.433 5.871 1.00 0.00 C ATOM 0 H LEU X 9 -0.382 -3.588 3.051 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.527 -1.729 3.652 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.268 -1.382 5.724 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.356 -3.102 5.398 1.00 0.00 H new ATOM 0 HG LEU X 9 0.939 -2.357 4.003 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.262 -1.009 5.612 1.00 0.00 H new ATOM 0 HD12 LEU X 9 0.851 -0.098 5.024 1.00 0.00 H new ATOM 0 HD13 LEU X 9 0.824 -0.831 6.645 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.133 -3.489 5.866 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.692 -3.311 6.895 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.631 -4.351 5.452 1.00 0.00 H new ATOM 134 N LEU X 10 0.141 -0.742 2.175 1.00 0.00 N ATOM 135 CA LEU X 10 0.828 0.409 1.602 1.00 0.00 C ATOM 136 C LEU X 10 0.067 0.933 0.389 1.00 0.00 C ATOM 137 O LEU X 10 0.301 2.051 -0.069 1.00 0.00 O ATOM 138 CB LEU X 10 2.248 0.016 1.186 1.00 0.00 C ATOM 139 CG LEU X 10 3.097 -0.284 2.428 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.462 -0.818 1.993 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.295 0.991 3.258 1.00 0.00 C ATOM 0 H LEU X 10 0.442 -1.644 1.806 1.00 0.00 H new ATOM 0 HA LEU X 10 0.876 1.195 2.356 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.216 -0.860 0.538 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.703 0.822 0.611 1.00 0.00 H new ATOM 0 HG LEU X 10 2.582 -1.028 3.036 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.067 -1.032 2.874 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.328 -1.732 1.415 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.966 -0.071 1.379 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.899 0.763 4.136 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.802 1.743 2.654 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.325 1.373 3.574 1.00 0.00 H new ATOM 153 N LEU X 11 -0.846 0.115 -0.128 1.00 0.00 N ATOM 154 CA LEU X 11 -1.638 0.506 -1.289 1.00 0.00 C ATOM 155 C LEU X 11 -2.613 1.620 -0.922 1.00 0.00 C ATOM 156 O LEU X 11 -2.831 2.550 -1.700 1.00 0.00 O ATOM 157 CB LEU X 11 -2.414 -0.701 -1.822 1.00 0.00 C ATOM 158 CG LEU X 11 -2.385 -0.698 -3.352 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.187 -1.889 -3.879 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.005 0.601 -3.872 1.00 0.00 C ATOM 0 H LEU X 11 -1.054 -0.815 0.235 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.961 0.872 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.976 -1.624 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.444 -0.668 -1.468 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.353 -0.772 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.167 -1.888 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.748 -2.816 -3.509 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -4.219 -1.814 -3.535 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -2.984 0.603 -4.962 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.037 0.675 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.436 1.452 -3.497 1.00 0.00 H new ATOM 172 N LEU X 12 -3.197 1.520 0.268 1.00 0.00 N ATOM 173 CA LEU X 12 -4.147 2.526 0.729 1.00 0.00 C ATOM 174 C LEU X 12 -3.443 3.856 0.971 1.00 0.00 C ATOM 175 O LEU X 12 -3.870 4.897 0.469 1.00 0.00 O ATOM 176 CB LEU X 12 -4.816 2.058 2.023 1.00 0.00 C ATOM 177 CG LEU X 12 -6.075 1.257 1.687 1.00 0.00 C ATOM 178 CD1 LEU X 12 -6.385 0.289 2.830 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.252 2.215 1.499 1.00 0.00 C ATOM 0 H LEU X 12 -3.031 0.759 0.926 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.905 2.664 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -4.125 1.444 2.600 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.073 2.917 2.643 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.912 0.694 0.768 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -7.282 -0.282 2.590 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -5.546 -0.394 2.966 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -6.548 0.852 3.749 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -8.150 1.645 1.259 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.414 2.778 2.418 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.032 2.906 0.685 1.00 0.00 H new ATOM 191 N THR X 13 -2.362 3.817 1.742 1.00 0.00 N ATOM 192 CA THR X 13 -1.605 5.027 2.045 1.00 0.00 C ATOM 193 C THR X 13 -1.265 5.780 0.763 1.00 0.00 C ATOM 194 O THR X 13 -1.024 6.987 0.787 1.00 0.00 O ATOM 195 CB THR X 13 -0.315 4.665 2.784 1.00 0.00 C ATOM 196 OG1 THR X 13 0.464 3.795 1.974 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.657 3.968 4.102 1.00 0.00 C ATOM 0 H THR X 13 -1.992 2.967 2.166 1.00 0.00 H new ATOM 0 HA THR X 13 -2.218 5.668 2.678 1.00 0.00 H new ATOM 0 HB THR X 13 0.251 5.573 2.993 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.084 3.459 1.234 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.263 3.711 4.627 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.254 4.636 4.723 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.224 3.060 3.897 1.00 0.00 H new ATOM 216 N GLU X 15 1.203 4.618 -1.203 1.00 0.00 N ATOM 217 CA GLU X 15 2.600 4.290 -1.467 1.00 0.00 C ATOM 218 C GLU X 15 2.731 3.520 -2.778 1.00 0.00 C ATOM 219 O GLU X 15 3.397 3.972 -3.709 1.00 0.00 O ATOM 220 CB GLU X 15 3.163 3.450 -0.320 1.00 0.00 C ATOM 221 CG GLU X 15 4.166 4.284 0.479 1.00 0.00 C ATOM 222 CD GLU X 15 5.419 4.530 -0.352 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.228 5.347 0.057 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.554 3.899 -1.388 1.00 0.00 O ATOM 0 HA GLU X 15 3.164 5.219 -1.548 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.355 3.114 0.329 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.648 2.557 -0.713 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.716 5.235 0.763 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.428 3.767 1.402 1.00 0.00 H new ATOM 231 N ILE X 16 2.092 2.356 -2.843 1.00 0.00 N ATOM 232 CA ILE X 16 2.148 1.532 -4.045 1.00 0.00 C ATOM 233 C ILE X 16 1.020 1.902 -5.003 1.00 0.00 C ATOM 234 O ILE X 16 0.150 1.084 -5.300 1.00 0.00 O ATOM 235 CB ILE X 16 2.044 0.055 -3.669 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.993 -0.234 -2.503 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.431 -0.810 -4.871 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.354 -1.720 -2.488 1.00 0.00 C ATOM 0 H ILE X 16 1.534 1.965 -2.084 1.00 0.00 H new ATOM 0 HA ILE X 16 3.101 1.711 -4.543 1.00 0.00 H new ATOM 0 HB ILE X 16 1.020 -0.177 -3.375 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.896 0.369 -2.599 1.00 0.00 H new ATOM 0 HG13 ILE X 16 2.522 0.045 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.356 -1.863 -4.600 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.758 -0.600 -5.702 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.455 -0.584 -5.168 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.030 -1.922 -1.657 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.447 -2.314 -2.371 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.843 -1.985 -3.425 1.00 0.00 H new