USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 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 42:sc= 0.0957 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -159:sc= -0.104 (180deg=-0.657) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 1.19 (180deg=0.915) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0022) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.841 -1.202 -0.905 1.00 0.00 N ATOM 86 CA THR A 7 -7.121 -0.695 -2.060 1.00 0.00 C ATOM 87 C THR A 7 -6.177 0.437 -1.668 1.00 0.00 C ATOM 88 O THR A 7 -4.982 0.391 -1.960 1.00 0.00 O ATOM 89 CB THR A 7 -8.100 -0.206 -3.137 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.975 -1.276 -3.513 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.363 0.308 -4.367 1.00 0.00 C ATOM 0 HA THR A 7 -6.528 -1.515 -2.464 1.00 0.00 H new ATOM 0 HB THR A 7 -8.678 0.618 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.254 -1.767 -2.712 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.086 0.646 -5.109 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.718 1.140 -4.084 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.757 -0.494 -4.789 1.00 0.00 H new ATOM 99 N THR A 8 -6.716 1.437 -0.985 1.00 0.00 N ATOM 100 CA THR A 8 -5.918 2.569 -0.533 1.00 0.00 C ATOM 101 C THR A 8 -4.852 2.097 0.458 1.00 0.00 C ATOM 102 O THR A 8 -3.747 2.637 0.508 1.00 0.00 O ATOM 103 CB THR A 8 -6.804 3.672 0.099 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.991 4.687 0.695 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.753 3.096 1.141 1.00 0.00 C ATOM 0 H THR A 8 -7.703 1.488 -0.731 1.00 0.00 H new ATOM 0 HA THR A 8 -5.425 3.005 -1.402 1.00 0.00 H new ATOM 0 HB THR A 8 -7.400 4.111 -0.701 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.565 5.377 1.088 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.359 3.897 1.564 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.404 2.358 0.672 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.177 2.620 1.934 1.00 0.00 H new ATOM 113 N LEU A 9 -5.189 1.059 1.214 1.00 0.00 N ATOM 114 CA LEU A 9 -4.274 0.474 2.185 1.00 0.00 C ATOM 115 C LEU A 9 -3.059 -0.104 1.477 1.00 0.00 C ATOM 116 O LEU A 9 -1.917 0.175 1.839 1.00 0.00 O ATOM 117 CB LEU A 9 -4.979 -0.627 2.987 1.00 0.00 C ATOM 118 CG LEU A 9 -5.818 -0.168 4.189 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.771 0.957 3.814 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.600 -1.342 4.744 1.00 0.00 C ATOM 0 H LEU A 9 -6.100 0.601 1.171 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.949 1.257 2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.629 -1.180 2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.223 -1.326 3.345 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.135 0.214 4.948 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.347 1.254 4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.200 1.811 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.450 0.614 3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.194 -1.013 5.597 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.261 -1.737 3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.908 -2.122 5.063 1.00 0.00 H new ATOM 132 N THR A 10 -3.322 -0.899 0.451 1.00 0.00 N ATOM 133 CA THR A 10 -2.268 -1.518 -0.333 1.00 0.00 C ATOM 134 C THR A 10 -1.456 -0.459 -1.075 1.00 0.00 C ATOM 135 O THR A 10 -0.280 -0.652 -1.379 1.00 0.00 O ATOM 136 CB THR A 10 -2.857 -2.529 -1.339 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.756 -3.415 -0.658 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.761 -3.343 -2.011 1.00 0.00 C ATOM 0 H THR A 10 -4.266 -1.131 0.141 1.00 0.00 H new ATOM 0 HA THR A 10 -1.608 -2.050 0.352 1.00 0.00 H new ATOM 0 HB THR A 10 -3.390 -1.970 -2.108 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.131 -4.056 -1.298 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.209 -4.046 -2.714 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.087 -2.674 -2.546 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.201 -3.893 -1.255 1.00 0.00 H new ATOM 146 N MET A 11 -2.093 0.667 -1.355 1.00 0.00 N ATOM 147 CA MET A 11 -1.444 1.757 -2.057 1.00 0.00 C ATOM 148 C MET A 11 -0.450 2.472 -1.160 1.00 0.00 C ATOM 149 O MET A 11 0.650 2.819 -1.597 1.00 0.00 O ATOM 150 CB MET A 11 -2.491 2.744 -2.583 1.00 0.00 C ATOM 151 CG MET A 11 -1.901 3.928 -3.330 1.00 0.00 C ATOM 152 SD MET A 11 -3.163 5.061 -3.942 1.00 0.00 S ATOM 153 CE MET A 11 -4.060 3.998 -5.073 1.00 0.00 C ATOM 0 H MET A 11 -3.065 0.848 -1.104 1.00 0.00 H new ATOM 0 HA MET A 11 -0.895 1.338 -2.900 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.175 2.214 -3.245 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.081 3.114 -1.744 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.223 4.468 -2.669 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.307 3.564 -4.169 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.608 4.610 -5.790 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.357 3.357 -5.605 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.761 3.380 -4.513 1.00 0.00 H new ATOM 163 N PHE A 12 -0.830 2.694 0.088 1.00 0.00 N ATOM 164 CA PHE A 12 0.046 3.376 1.015 1.00 0.00 C ATOM 165 C PHE A 12 1.187 2.464 1.428 1.00 0.00 C ATOM 166 O PHE A 12 2.325 2.909 1.582 1.00 0.00 O ATOM 167 CB PHE A 12 -0.733 3.928 2.232 1.00 0.00 C ATOM 168 CG PHE A 12 -1.028 2.965 3.368 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.008 2.363 4.096 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.336 2.701 3.735 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.288 1.515 5.149 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.622 1.860 4.794 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.597 1.265 5.500 1.00 0.00 C ATOM 0 H PHE A 12 -1.731 2.414 0.476 1.00 0.00 H new ATOM 0 HA PHE A 12 0.478 4.240 0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.170 4.767 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.682 4.325 1.872 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.021 2.562 3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.145 3.159 3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.517 1.048 5.697 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.649 1.669 5.069 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.820 0.605 6.325 1.00 0.00 H new ATOM 183 N LEU A 13 0.881 1.184 1.616 1.00 0.00 N ATOM 184 CA LEU A 13 1.897 0.241 2.027 1.00 0.00 C ATOM 185 C LEU A 13 2.885 0.009 0.897 1.00 0.00 C ATOM 186 O LEU A 13 4.071 -0.188 1.141 1.00 0.00 O ATOM 187 CB LEU A 13 1.279 -1.072 2.551 1.00 0.00 C ATOM 188 CG LEU A 13 0.563 -1.974 1.538 1.00 0.00 C ATOM 189 CD1 LEU A 13 1.550 -2.863 0.790 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.477 -2.828 2.247 1.00 0.00 C ATOM 0 H LEU A 13 -0.050 0.787 1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 2.448 0.669 2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.074 -1.655 3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.567 -0.818 3.337 1.00 0.00 H new ATOM 0 HG LEU A 13 0.068 -1.334 0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.010 -3.489 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.266 -2.240 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.081 -3.496 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.981 -3.466 1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.012 -3.449 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.209 -2.182 2.732 1.00 0.00 H new ATOM 202 N LYS A 14 2.392 0.060 -0.337 1.00 0.00 N ATOM 203 CA LYS A 14 3.236 -0.127 -1.508 1.00 0.00 C ATOM 204 C LYS A 14 4.396 0.861 -1.498 1.00 0.00 C ATOM 205 O LYS A 14 5.543 0.490 -1.730 1.00 0.00 O ATOM 206 CB LYS A 14 2.413 0.060 -2.791 1.00 0.00 C ATOM 207 CG LYS A 14 3.228 -0.067 -4.075 1.00 0.00 C ATOM 208 CD LYS A 14 3.064 1.153 -4.978 1.00 0.00 C ATOM 209 CE LYS A 14 3.507 2.428 -4.276 1.00 0.00 C ATOM 210 NZ LYS A 14 3.601 3.592 -5.195 1.00 0.00 N ATOM 0 H LYS A 14 1.409 0.230 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 14 3.636 -1.141 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.611 -0.678 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.941 1.042 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.281 -0.194 -3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.918 -0.962 -4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.648 1.015 -5.888 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.021 1.246 -5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.804 2.659 -3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.478 2.261 -3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.065 4.384 -4.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.158 3.329 -6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.646 3.879 -5.490 1.00 0.00 H new ATOM 224 N GLU A 15 4.082 2.123 -1.243 1.00 0.00 N ATOM 225 CA GLU A 15 5.090 3.173 -1.228 1.00 0.00 C ATOM 226 C GLU A 15 6.057 2.997 -0.065 1.00 0.00 C ATOM 227 O GLU A 15 7.271 3.071 -0.242 1.00 0.00 O ATOM 228 CB GLU A 15 4.423 4.550 -1.160 1.00 0.00 C ATOM 229 CG GLU A 15 5.370 5.698 -1.477 1.00 0.00 C ATOM 230 CD GLU A 15 5.831 5.702 -2.924 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.269 4.937 -3.741 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.753 6.477 -3.250 1.00 0.00 O ATOM 0 H GLU A 15 3.135 2.445 -1.043 1.00 0.00 H new ATOM 0 HA GLU A 15 5.662 3.101 -2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.587 4.575 -1.859 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.009 4.696 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.874 6.643 -1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.240 5.635 -0.824 1.00 0.00 H new ATOM 239 N MET A 16 5.509 2.768 1.120 1.00 0.00 N ATOM 240 CA MET A 16 6.321 2.590 2.322 1.00 0.00 C ATOM 241 C MET A 16 7.260 1.397 2.190 1.00 0.00 C ATOM 242 O MET A 16 8.425 1.470 2.573 1.00 0.00 O ATOM 243 CB MET A 16 5.425 2.414 3.552 1.00 0.00 C ATOM 244 CG MET A 16 4.554 3.623 3.856 1.00 0.00 C ATOM 245 SD MET A 16 5.520 5.104 4.215 1.00 0.00 S ATOM 246 CE MET A 16 4.215 6.295 4.508 1.00 0.00 C ATOM 0 H MET A 16 4.504 2.700 1.278 1.00 0.00 H new ATOM 0 HA MET A 16 6.927 3.487 2.445 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.784 1.545 3.402 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.051 2.202 4.419 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.900 3.818 3.006 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.911 3.398 4.707 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.654 7.265 4.743 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.596 6.384 3.615 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.600 5.962 5.344 1.00 0.00 H new ATOM 256 N GLN A 17 6.747 0.305 1.646 1.00 0.00 N ATOM 257 CA GLN A 17 7.539 -0.904 1.464 1.00 0.00 C ATOM 258 C GLN A 17 8.623 -0.696 0.414 1.00 0.00 C ATOM 259 O GLN A 17 9.756 -1.132 0.593 1.00 0.00 O ATOM 260 CB GLN A 17 6.629 -2.074 1.091 1.00 0.00 C ATOM 261 CG GLN A 17 5.706 -2.493 2.227 1.00 0.00 C ATOM 262 CD GLN A 17 6.415 -3.326 3.275 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.868 -4.434 3.001 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.519 -2.797 4.484 1.00 0.00 N ATOM 0 H GLN A 17 5.783 0.230 1.321 1.00 0.00 H new ATOM 0 HA GLN A 17 8.037 -1.138 2.405 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.028 -1.798 0.224 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.243 -2.925 0.796 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.287 -1.603 2.697 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.870 -3.062 1.820 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.129 -1.873 4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.989 -3.313 5.228 1.00 0.00 H new ATOM 273 N LEU A 18 8.281 -0.009 -0.667 1.00 0.00 N ATOM 274 CA LEU A 18 9.248 0.266 -1.722 1.00 0.00 C ATOM 275 C LEU A 18 10.356 1.176 -1.205 1.00 0.00 C ATOM 276 O LEU A 18 11.518 1.038 -1.586 1.00 0.00 O ATOM 277 CB LEU A 18 8.574 0.905 -2.938 1.00 0.00 C ATOM 278 CG LEU A 18 7.676 -0.028 -3.754 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.064 0.717 -4.929 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.463 -1.236 -4.240 1.00 0.00 C ATOM 0 H LEU A 18 7.348 0.366 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 18 9.682 -0.685 -2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.977 1.752 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.348 1.303 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 18 6.869 -0.380 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.428 0.039 -5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.466 1.550 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.858 1.097 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.808 -1.888 -4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.290 -0.903 -4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.855 -1.783 -3.383 1.00 0.00 H new