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 32:sc= 0.428 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 161:sc= -0.117 (180deg=-0.596) USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 0.331 (180deg=-2.67!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.869 -0.265 -1.208 1.00 0.00 N ATOM 86 CA THR A 7 -6.970 0.196 -2.246 1.00 0.00 C ATOM 87 C THR A 7 -6.045 1.301 -1.745 1.00 0.00 C ATOM 88 O THR A 7 -4.854 1.311 -2.043 1.00 0.00 O ATOM 89 CB THR A 7 -7.782 0.723 -3.435 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.890 -0.154 -3.678 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.923 0.827 -4.687 1.00 0.00 C ATOM 0 HA THR A 7 -6.355 -0.651 -2.551 1.00 0.00 H new ATOM 0 HB THR A 7 -8.144 1.722 -3.191 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.190 -0.544 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.527 1.203 -5.512 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.094 1.510 -4.503 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.532 -0.158 -4.943 1.00 0.00 H new ATOM 99 N THR A 8 -6.600 2.226 -0.980 1.00 0.00 N ATOM 100 CA THR A 8 -5.830 3.329 -0.437 1.00 0.00 C ATOM 101 C THR A 8 -4.782 2.824 0.552 1.00 0.00 C ATOM 102 O THR A 8 -3.653 3.319 0.593 1.00 0.00 O ATOM 103 CB THR A 8 -6.754 4.344 0.258 1.00 0.00 C ATOM 104 OG1 THR A 8 -7.894 4.599 -0.575 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.025 5.650 0.538 1.00 0.00 C ATOM 0 H THR A 8 -7.586 2.233 -0.721 1.00 0.00 H new ATOM 0 HA THR A 8 -5.321 3.822 -1.266 1.00 0.00 H new ATOM 0 HB THR A 8 -7.074 3.922 1.210 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.484 5.244 -0.133 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.704 6.347 1.029 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.170 5.458 1.186 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.678 6.082 -0.401 1.00 0.00 H new ATOM 113 N LEU A 9 -5.160 1.826 1.338 1.00 0.00 N ATOM 114 CA LEU A 9 -4.255 1.249 2.324 1.00 0.00 C ATOM 115 C LEU A 9 -3.155 0.447 1.648 1.00 0.00 C ATOM 116 O LEU A 9 -1.981 0.576 1.992 1.00 0.00 O ATOM 117 CB LEU A 9 -5.007 0.367 3.331 1.00 0.00 C ATOM 118 CG LEU A 9 -6.052 1.079 4.206 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.702 2.549 4.395 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.444 0.930 3.616 1.00 0.00 C ATOM 0 H LEU A 9 -6.086 1.399 1.313 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.801 2.077 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.506 -0.432 2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.275 -0.106 3.986 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.044 0.603 5.187 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.459 3.026 5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.729 2.632 4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.668 3.043 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.166 1.442 4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.465 1.368 2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.701 -0.127 3.553 1.00 0.00 H new ATOM 132 N THR A 10 -3.529 -0.375 0.679 1.00 0.00 N ATOM 133 CA THR A 10 -2.555 -1.185 -0.035 1.00 0.00 C ATOM 134 C THR A 10 -1.655 -0.295 -0.897 1.00 0.00 C ATOM 135 O THR A 10 -0.520 -0.659 -1.215 1.00 0.00 O ATOM 136 CB THR A 10 -3.233 -2.282 -0.897 1.00 0.00 C ATOM 137 OG1 THR A 10 -2.262 -3.243 -1.326 1.00 0.00 O ATOM 138 CG2 THR A 10 -3.929 -1.695 -2.116 1.00 0.00 C ATOM 0 H THR A 10 -4.494 -0.498 0.371 1.00 0.00 H new ATOM 0 HA THR A 10 -1.941 -1.695 0.707 1.00 0.00 H new ATOM 0 HB THR A 10 -3.986 -2.765 -0.273 1.00 0.00 H new ATOM 0 HG1 THR A 10 -2.701 -3.932 -1.868 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.391 -2.497 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.697 -0.992 -1.793 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.199 -1.176 -2.737 1.00 0.00 H new ATOM 146 N MET A 11 -2.156 0.888 -1.249 1.00 0.00 N ATOM 147 CA MET A 11 -1.393 1.827 -2.050 1.00 0.00 C ATOM 148 C MET A 11 -0.246 2.385 -1.234 1.00 0.00 C ATOM 149 O MET A 11 0.896 2.424 -1.695 1.00 0.00 O ATOM 150 CB MET A 11 -2.289 2.965 -2.552 1.00 0.00 C ATOM 151 CG MET A 11 -1.574 3.956 -3.460 1.00 0.00 C ATOM 152 SD MET A 11 -0.953 3.194 -4.974 1.00 0.00 S ATOM 153 CE MET A 11 -2.482 2.637 -5.726 1.00 0.00 C ATOM 0 H MET A 11 -3.087 1.213 -0.989 1.00 0.00 H new ATOM 0 HA MET A 11 -0.993 1.301 -2.916 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.135 2.538 -3.091 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.695 3.501 -1.694 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.259 4.764 -3.719 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.742 4.405 -2.917 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.320 2.457 -6.789 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.808 1.713 -5.247 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.249 3.401 -5.600 1.00 0.00 H new ATOM 163 N PHE A 12 -0.548 2.793 -0.009 1.00 0.00 N ATOM 164 CA PHE A 12 0.476 3.321 0.866 1.00 0.00 C ATOM 165 C PHE A 12 1.405 2.191 1.267 1.00 0.00 C ATOM 166 O PHE A 12 2.606 2.390 1.442 1.00 0.00 O ATOM 167 CB PHE A 12 -0.141 4.043 2.092 1.00 0.00 C ATOM 168 CG PHE A 12 -0.452 3.193 3.314 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.544 2.474 3.967 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.738 3.146 3.825 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.262 1.722 5.087 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.025 2.397 4.953 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.024 1.684 5.584 1.00 0.00 C ATOM 0 H PHE A 12 -1.485 2.767 0.393 1.00 0.00 H new ATOM 0 HA PHE A 12 1.055 4.078 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.542 4.836 2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.065 4.524 1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.555 2.506 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.526 3.700 3.338 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.047 1.163 5.575 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.033 2.370 5.340 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.248 1.099 6.464 1.00 0.00 H new ATOM 183 N LEU A 13 0.830 0.998 1.417 1.00 0.00 N ATOM 184 CA LEU A 13 1.591 -0.175 1.802 1.00 0.00 C ATOM 185 C LEU A 13 2.680 -0.416 0.772 1.00 0.00 C ATOM 186 O LEU A 13 3.848 -0.562 1.115 1.00 0.00 O ATOM 187 CB LEU A 13 0.666 -1.397 1.908 1.00 0.00 C ATOM 188 CG LEU A 13 1.010 -2.411 3.010 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.360 -3.063 2.762 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.986 -1.741 4.376 1.00 0.00 C ATOM 0 H LEU A 13 -0.165 0.825 1.275 1.00 0.00 H new ATOM 0 HA LEU A 13 2.048 -0.013 2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.352 -1.044 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.672 -1.916 0.950 1.00 0.00 H new ATOM 0 HG LEU A 13 0.253 -3.195 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.572 -3.775 3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.342 -3.585 1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.136 -2.297 2.743 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.232 -2.473 5.145 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.717 -0.933 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.008 -1.336 4.565 1.00 0.00 H new ATOM 202 N LYS A 14 2.282 -0.415 -0.494 1.00 0.00 N ATOM 203 CA LYS A 14 3.206 -0.602 -1.602 1.00 0.00 C ATOM 204 C LYS A 14 4.308 0.460 -1.564 1.00 0.00 C ATOM 205 O LYS A 14 5.483 0.155 -1.776 1.00 0.00 O ATOM 206 CB LYS A 14 2.421 -0.561 -2.922 1.00 0.00 C ATOM 207 CG LYS A 14 3.269 -0.513 -4.186 1.00 0.00 C ATOM 208 CD LYS A 14 3.515 0.919 -4.643 1.00 0.00 C ATOM 209 CE LYS A 14 2.217 1.714 -4.712 1.00 0.00 C ATOM 210 NZ LYS A 14 2.431 3.092 -5.222 1.00 0.00 N ATOM 0 H LYS A 14 1.312 -0.285 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 14 3.694 -1.573 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.778 -1.440 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.768 0.312 -2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.224 -1.006 -4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.770 -1.068 -4.980 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.206 1.408 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.991 0.912 -5.623 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.509 1.195 -5.358 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.768 1.761 -3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.919 3.768 -4.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.447 3.314 -5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.077 3.160 -6.198 1.00 0.00 H new ATOM 224 N GLU A 15 3.916 1.696 -1.276 1.00 0.00 N ATOM 225 CA GLU A 15 4.857 2.809 -1.192 1.00 0.00 C ATOM 226 C GLU A 15 5.863 2.585 -0.069 1.00 0.00 C ATOM 227 O GLU A 15 7.066 2.758 -0.249 1.00 0.00 O ATOM 228 CB GLU A 15 4.103 4.120 -0.952 1.00 0.00 C ATOM 229 CG GLU A 15 4.402 5.206 -1.973 1.00 0.00 C ATOM 230 CD GLU A 15 3.963 4.823 -3.371 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.588 3.926 -3.974 1.00 0.00 O ATOM 232 OE2 GLU A 15 2.965 5.385 -3.863 1.00 0.00 O ATOM 0 H GLU A 15 2.946 1.954 -1.095 1.00 0.00 H new ATOM 0 HA GLU A 15 5.396 2.869 -2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.032 3.917 -0.957 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.352 4.493 0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.899 6.127 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.472 5.413 -1.975 1.00 0.00 H new ATOM 239 N MET A 16 5.355 2.203 1.094 1.00 0.00 N ATOM 240 CA MET A 16 6.194 1.961 2.263 1.00 0.00 C ATOM 241 C MET A 16 7.198 0.843 2.012 1.00 0.00 C ATOM 242 O MET A 16 8.334 0.910 2.477 1.00 0.00 O ATOM 243 CB MET A 16 5.335 1.621 3.486 1.00 0.00 C ATOM 244 CG MET A 16 4.457 2.768 3.955 1.00 0.00 C ATOM 245 SD MET A 16 5.405 4.238 4.393 1.00 0.00 S ATOM 246 CE MET A 16 4.090 5.363 4.855 1.00 0.00 C ATOM 0 H MET A 16 4.359 2.053 1.255 1.00 0.00 H new ATOM 0 HA MET A 16 6.748 2.879 2.458 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.703 0.765 3.248 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.988 1.317 4.304 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.746 3.021 3.168 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.876 2.445 4.819 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.518 6.320 5.152 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.423 5.511 4.006 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.528 4.943 5.689 1.00 0.00 H new ATOM 256 N GLN A 17 6.773 -0.185 1.287 1.00 0.00 N ATOM 257 CA GLN A 17 7.645 -1.318 0.994 1.00 0.00 C ATOM 258 C GLN A 17 8.852 -0.892 0.171 1.00 0.00 C ATOM 259 O GLN A 17 9.975 -1.277 0.474 1.00 0.00 O ATOM 260 CB GLN A 17 6.885 -2.428 0.263 1.00 0.00 C ATOM 261 CG GLN A 17 5.595 -2.849 0.947 1.00 0.00 C ATOM 262 CD GLN A 17 5.055 -4.160 0.409 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.698 -5.201 0.514 1.00 0.00 O ATOM 264 NE2 GLN A 17 3.868 -4.116 -0.177 1.00 0.00 N ATOM 0 H GLN A 17 5.835 -0.258 0.893 1.00 0.00 H new ATOM 0 HA GLN A 17 7.997 -1.705 1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.655 -2.091 -0.748 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.535 -3.298 0.169 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.770 -2.944 2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.845 -2.069 0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.365 -3.231 -0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.457 -4.967 -0.561 1.00 0.00 H new ATOM 273 N LEU A 18 8.625 -0.092 -0.861 1.00 0.00 N ATOM 274 CA LEU A 18 9.724 0.370 -1.700 1.00 0.00 C ATOM 275 C LEU A 18 10.556 1.415 -0.959 1.00 0.00 C ATOM 276 O LEU A 18 11.757 1.548 -1.190 1.00 0.00 O ATOM 277 CB LEU A 18 9.213 0.899 -3.052 1.00 0.00 C ATOM 278 CG LEU A 18 8.196 2.045 -3.005 1.00 0.00 C ATOM 279 CD1 LEU A 18 8.896 3.397 -2.981 1.00 0.00 C ATOM 280 CD2 LEU A 18 7.250 1.958 -4.192 1.00 0.00 C ATOM 0 H LEU A 18 7.703 0.248 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 18 10.371 -0.480 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.073 1.231 -3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.763 0.067 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 18 7.618 1.949 -2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.151 4.192 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.534 3.461 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.505 3.508 -3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.533 2.778 -4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.821 2.026 -5.118 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.717 1.008 -4.164 1.00 0.00 H new