USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 : A 7 THR OG1 : rot 24:sc= 0.264 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.014 USER MOD Single : A 11 MET CE :methyl 149:sc= -0.122 (180deg=-0.68) USER MOD Single : A 14 LYS NZ :NH3+ 147:sc= 1.12 (180deg=0.84) USER MOD Single : A 16 MET CE :methyl -163:sc= -0.0801 (180deg=-0.487) USER MOD Single : A 17 GLN : amide:sc= -0.0321 X(o=-0.032,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.779 -1.090 -1.255 1.00 0.00 N ATOM 86 CA THR A 7 -6.818 -0.723 -2.291 1.00 0.00 C ATOM 87 C THR A 7 -6.026 0.522 -1.905 1.00 0.00 C ATOM 88 O THR A 7 -4.813 0.590 -2.107 1.00 0.00 O ATOM 89 CB THR A 7 -7.541 -0.466 -3.618 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.458 -1.537 -3.880 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.555 -0.343 -4.770 1.00 0.00 C ATOM 0 HA THR A 7 -6.124 -1.556 -2.401 1.00 0.00 H new ATOM 0 HB THR A 7 -8.084 0.476 -3.534 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.711 -1.965 -3.036 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.099 -0.161 -5.697 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.875 0.487 -4.580 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.984 -1.267 -4.860 1.00 0.00 H new ATOM 99 N THR A 8 -6.720 1.499 -1.340 1.00 0.00 N ATOM 100 CA THR A 8 -6.096 2.738 -0.911 1.00 0.00 C ATOM 101 C THR A 8 -5.017 2.476 0.137 1.00 0.00 C ATOM 102 O THR A 8 -3.963 3.113 0.136 1.00 0.00 O ATOM 103 CB THR A 8 -7.150 3.703 -0.343 1.00 0.00 C ATOM 104 OG1 THR A 8 -8.076 2.978 0.481 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.903 4.407 -1.462 1.00 0.00 C ATOM 0 H THR A 8 -7.724 1.455 -1.168 1.00 0.00 H new ATOM 0 HA THR A 8 -5.627 3.194 -1.783 1.00 0.00 H new ATOM 0 HB THR A 8 -6.638 4.457 0.255 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.745 3.596 0.843 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.642 5.084 -1.033 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.201 4.976 -2.071 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.406 3.667 -2.084 1.00 0.00 H new ATOM 113 N LEU A 9 -5.281 1.519 1.014 1.00 0.00 N ATOM 114 CA LEU A 9 -4.333 1.156 2.054 1.00 0.00 C ATOM 115 C LEU A 9 -3.185 0.366 1.448 1.00 0.00 C ATOM 116 O LEU A 9 -2.019 0.617 1.749 1.00 0.00 O ATOM 117 CB LEU A 9 -5.006 0.355 3.178 1.00 0.00 C ATOM 118 CG LEU A 9 -6.136 1.078 3.928 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.918 2.584 3.930 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.488 0.736 3.328 1.00 0.00 C ATOM 0 H LEU A 9 -6.146 0.979 1.025 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.945 2.073 2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.408 -0.565 2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.243 0.066 3.900 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.122 0.733 4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.733 3.069 4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.972 2.814 4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.893 2.949 2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.272 1.259 3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.510 1.042 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.654 -0.339 3.395 1.00 0.00 H new ATOM 132 N THR A 10 -3.521 -0.566 0.567 1.00 0.00 N ATOM 133 CA THR A 10 -2.520 -1.375 -0.111 1.00 0.00 C ATOM 134 C THR A 10 -1.572 -0.473 -0.906 1.00 0.00 C ATOM 135 O THR A 10 -0.390 -0.778 -1.080 1.00 0.00 O ATOM 136 CB THR A 10 -3.174 -2.382 -1.080 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.372 -2.923 -0.508 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.216 -3.516 -1.411 1.00 0.00 C ATOM 0 H THR A 10 -4.483 -0.780 0.305 1.00 0.00 H new ATOM 0 HA THR A 10 -1.969 -1.926 0.651 1.00 0.00 H new ATOM 0 HB THR A 10 -3.421 -1.849 -1.998 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.776 -3.559 -1.135 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.700 -4.213 -2.095 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.320 -3.110 -1.880 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.941 -4.039 -0.495 1.00 0.00 H new ATOM 146 N MET A 11 -2.113 0.645 -1.380 1.00 0.00 N ATOM 147 CA MET A 11 -1.351 1.605 -2.156 1.00 0.00 C ATOM 148 C MET A 11 -0.321 2.304 -1.294 1.00 0.00 C ATOM 149 O MET A 11 0.821 2.494 -1.711 1.00 0.00 O ATOM 150 CB MET A 11 -2.293 2.625 -2.799 1.00 0.00 C ATOM 151 CG MET A 11 -1.580 3.702 -3.601 1.00 0.00 C ATOM 152 SD MET A 11 -2.719 4.869 -4.368 1.00 0.00 S ATOM 153 CE MET A 11 -3.520 5.566 -2.923 1.00 0.00 C ATOM 0 H MET A 11 -3.088 0.906 -1.235 1.00 0.00 H new ATOM 0 HA MET A 11 -0.821 1.068 -2.943 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.989 2.100 -3.453 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.886 3.100 -2.018 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.897 4.244 -2.947 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.973 3.231 -4.375 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.803 6.599 -3.126 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.412 4.986 -2.686 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.833 5.538 -2.077 1.00 0.00 H new ATOM 163 N PHE A 12 -0.710 2.672 -0.090 1.00 0.00 N ATOM 164 CA PHE A 12 0.213 3.329 0.805 1.00 0.00 C ATOM 165 C PHE A 12 1.240 2.312 1.273 1.00 0.00 C ATOM 166 O PHE A 12 2.413 2.631 1.464 1.00 0.00 O ATOM 167 CB PHE A 12 -0.532 4.013 1.975 1.00 0.00 C ATOM 168 CG PHE A 12 -0.732 3.205 3.245 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.347 2.717 3.973 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.008 2.978 3.732 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.154 2.015 5.145 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.207 2.283 4.909 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.126 1.800 5.617 1.00 0.00 C ATOM 0 H PHE A 12 -1.647 2.529 0.285 1.00 0.00 H new ATOM 0 HA PHE A 12 0.736 4.130 0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.012 4.921 2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.513 4.322 1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.351 2.890 3.616 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.861 3.350 3.183 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.003 1.634 5.693 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.209 2.118 5.275 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.280 1.256 6.537 1.00 0.00 H new ATOM 183 N LEU A 13 0.778 1.078 1.449 1.00 0.00 N ATOM 184 CA LEU A 13 1.633 -0.004 1.891 1.00 0.00 C ATOM 185 C LEU A 13 2.764 -0.236 0.906 1.00 0.00 C ATOM 186 O LEU A 13 3.929 -0.234 1.293 1.00 0.00 O ATOM 187 CB LEU A 13 0.824 -1.291 2.073 1.00 0.00 C ATOM 188 CG LEU A 13 -0.085 -1.326 3.303 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.007 -2.535 3.247 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.746 -1.356 4.576 1.00 0.00 C ATOM 0 H LEU A 13 -0.192 0.807 1.289 1.00 0.00 H new ATOM 0 HA LEU A 13 2.063 0.279 2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.211 -1.443 1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.517 -2.131 2.130 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.695 -0.423 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.647 -2.545 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.625 -2.480 2.351 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.410 -3.447 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.084 -1.381 5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.378 -2.244 4.577 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.372 -0.465 4.623 1.00 0.00 H new ATOM 202 N LYS A 14 2.426 -0.423 -0.366 1.00 0.00 N ATOM 203 CA LYS A 14 3.441 -0.652 -1.385 1.00 0.00 C ATOM 204 C LYS A 14 4.394 0.538 -1.475 1.00 0.00 C ATOM 205 O LYS A 14 5.584 0.372 -1.722 1.00 0.00 O ATOM 206 CB LYS A 14 2.796 -0.960 -2.753 1.00 0.00 C ATOM 207 CG LYS A 14 1.972 0.175 -3.353 1.00 0.00 C ATOM 208 CD LYS A 14 2.819 1.108 -4.210 1.00 0.00 C ATOM 209 CE LYS A 14 2.036 2.339 -4.636 1.00 0.00 C ATOM 210 NZ LYS A 14 2.860 3.266 -5.460 1.00 0.00 N ATOM 0 H LYS A 14 1.467 -0.420 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 14 4.023 -1.526 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.585 -1.226 -3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.155 -1.835 -2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.168 -0.243 -3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.504 0.746 -2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.704 1.414 -3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.169 0.574 -5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.158 2.032 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.675 2.864 -3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.254 3.740 -6.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.301 3.979 -4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.601 2.727 -5.952 1.00 0.00 H new ATOM 224 N GLU A 15 3.860 1.736 -1.269 1.00 0.00 N ATOM 225 CA GLU A 15 4.660 2.947 -1.331 1.00 0.00 C ATOM 226 C GLU A 15 5.677 2.991 -0.194 1.00 0.00 C ATOM 227 O GLU A 15 6.859 3.270 -0.415 1.00 0.00 O ATOM 228 CB GLU A 15 3.757 4.180 -1.280 1.00 0.00 C ATOM 229 CG GLU A 15 4.433 5.446 -1.772 1.00 0.00 C ATOM 230 CD GLU A 15 4.954 5.298 -3.185 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.148 4.994 -4.088 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.173 5.459 -3.392 1.00 0.00 O ATOM 0 H GLU A 15 2.874 1.892 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 15 5.206 2.945 -2.275 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.868 3.995 -1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.421 4.332 -0.254 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.725 6.274 -1.731 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.258 5.699 -1.106 1.00 0.00 H new ATOM 239 N MET A 16 5.212 2.716 1.016 1.00 0.00 N ATOM 240 CA MET A 16 6.077 2.730 2.192 1.00 0.00 C ATOM 241 C MET A 16 7.066 1.571 2.172 1.00 0.00 C ATOM 242 O MET A 16 8.236 1.740 2.507 1.00 0.00 O ATOM 243 CB MET A 16 5.244 2.687 3.476 1.00 0.00 C ATOM 244 CG MET A 16 4.425 3.945 3.711 1.00 0.00 C ATOM 245 SD MET A 16 5.445 5.429 3.828 1.00 0.00 S ATOM 246 CE MET A 16 6.427 5.060 5.281 1.00 0.00 C ATOM 0 H MET A 16 4.239 2.480 1.212 1.00 0.00 H new ATOM 0 HA MET A 16 6.645 3.660 2.169 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.573 1.829 3.436 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.909 2.532 4.326 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.709 4.065 2.898 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.849 3.832 4.629 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.878 5.978 5.658 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.789 4.627 6.051 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.212 4.351 5.019 1.00 0.00 H new ATOM 256 N GLN A 17 6.587 0.399 1.779 1.00 0.00 N ATOM 257 CA GLN A 17 7.427 -0.794 1.719 1.00 0.00 C ATOM 258 C GLN A 17 8.586 -0.607 0.746 1.00 0.00 C ATOM 259 O GLN A 17 9.710 -1.014 1.030 1.00 0.00 O ATOM 260 CB GLN A 17 6.584 -2.010 1.334 1.00 0.00 C ATOM 261 CG GLN A 17 5.597 -2.416 2.419 1.00 0.00 C ATOM 262 CD GLN A 17 6.273 -3.079 3.603 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.927 -4.108 3.463 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.119 -2.491 4.779 1.00 0.00 N ATOM 0 H GLN A 17 5.619 0.246 1.496 1.00 0.00 H new ATOM 0 HA GLN A 17 7.854 -0.962 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.037 -1.791 0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.245 -2.850 1.118 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.056 -1.534 2.761 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.859 -3.099 1.997 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.567 -1.636 4.853 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.552 -2.893 5.611 1.00 0.00 H new ATOM 273 N LEU A 18 8.313 0.030 -0.389 1.00 0.00 N ATOM 274 CA LEU A 18 9.344 0.284 -1.394 1.00 0.00 C ATOM 275 C LEU A 18 10.441 1.198 -0.850 1.00 0.00 C ATOM 276 O LEU A 18 11.557 1.202 -1.354 1.00 0.00 O ATOM 277 CB LEU A 18 8.737 0.902 -2.657 1.00 0.00 C ATOM 278 CG LEU A 18 7.904 -0.053 -3.516 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.323 0.682 -4.715 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.746 -1.236 -3.972 1.00 0.00 C ATOM 0 H LEU A 18 7.388 0.380 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 18 9.790 -0.678 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.109 1.743 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.544 1.305 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 18 7.081 -0.432 -2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.734 -0.011 -5.316 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.685 1.496 -4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.133 1.088 -5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.136 -1.903 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.590 -0.877 -4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.116 -1.777 -3.101 1.00 0.00 H new