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 Set 1.1: A 14 LYS NZ :NH3+ -160:sc= 0.903 (180deg=-0.0891) USER MOD Set 1.2: A 17 GLN : amide:sc= -1.04! K(o=-0.14!,f=-3.5) USER MOD Single : A 7 THR OG1 : rot 20:sc= 0.774 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.047 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 145:sc= -0.14 (180deg=-0.758) USER MOD Single : A 16 MET CE :methyl 147:sc= -0.24 (180deg=-2.42) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.814 -0.598 -1.462 1.00 0.00 N ATOM 86 CA THR A 7 -6.903 -0.012 -2.433 1.00 0.00 C ATOM 87 C THR A 7 -5.998 1.051 -1.821 1.00 0.00 C ATOM 88 O THR A 7 -4.782 1.014 -1.989 1.00 0.00 O ATOM 89 CB THR A 7 -7.695 0.641 -3.576 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.020 0.095 -3.624 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.999 0.428 -4.912 1.00 0.00 C ATOM 0 HA THR A 7 -6.281 -0.828 -2.802 1.00 0.00 H new ATOM 0 HB THR A 7 -7.750 1.713 -3.386 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.232 -0.324 -2.764 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.580 0.900 -5.704 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.004 0.871 -4.879 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.914 -0.640 -5.112 1.00 0.00 H new ATOM 99 N THR A 8 -6.604 1.998 -1.124 1.00 0.00 N ATOM 100 CA THR A 8 -5.872 3.086 -0.495 1.00 0.00 C ATOM 101 C THR A 8 -4.849 2.560 0.510 1.00 0.00 C ATOM 102 O THR A 8 -3.737 3.079 0.615 1.00 0.00 O ATOM 103 CB THR A 8 -6.850 4.036 0.216 1.00 0.00 C ATOM 104 OG1 THR A 8 -8.035 4.178 -0.581 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.221 5.403 0.443 1.00 0.00 C ATOM 0 H THR A 8 -7.613 2.035 -0.978 1.00 0.00 H new ATOM 0 HA THR A 8 -5.338 3.626 -1.277 1.00 0.00 H new ATOM 0 HB THR A 8 -7.100 3.611 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.662 4.782 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.936 6.053 0.947 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.330 5.295 1.061 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.946 5.841 -0.517 1.00 0.00 H new ATOM 113 N LEU A 9 -5.232 1.521 1.236 1.00 0.00 N ATOM 114 CA LEU A 9 -4.355 0.918 2.228 1.00 0.00 C ATOM 115 C LEU A 9 -3.212 0.180 1.546 1.00 0.00 C ATOM 116 O LEU A 9 -2.047 0.347 1.904 1.00 0.00 O ATOM 117 CB LEU A 9 -5.133 -0.032 3.153 1.00 0.00 C ATOM 118 CG LEU A 9 -6.302 0.594 3.930 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.965 2.008 4.378 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.578 0.586 3.101 1.00 0.00 C ATOM 0 H LEU A 9 -6.147 1.077 1.157 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.939 1.717 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.521 -0.855 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.434 -0.462 3.871 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.471 -0.014 4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.809 2.427 4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.088 1.985 5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.756 2.626 3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.388 1.035 3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.421 1.158 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.840 -0.441 2.846 1.00 0.00 H new ATOM 132 N THR A 10 -3.545 -0.619 0.548 1.00 0.00 N ATOM 133 CA THR A 10 -2.548 -1.368 -0.194 1.00 0.00 C ATOM 134 C THR A 10 -1.613 -0.417 -0.948 1.00 0.00 C ATOM 135 O THR A 10 -0.443 -0.735 -1.190 1.00 0.00 O ATOM 136 CB THR A 10 -3.227 -2.358 -1.166 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.024 -3.282 -0.413 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.204 -3.130 -1.987 1.00 0.00 C ATOM 0 H THR A 10 -4.504 -0.766 0.232 1.00 0.00 H new ATOM 0 HA THR A 10 -1.950 -1.943 0.513 1.00 0.00 H new ATOM 0 HB THR A 10 -3.849 -1.786 -1.854 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.459 -3.912 -1.024 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.720 -3.816 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.605 -2.432 -2.571 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.554 -3.696 -1.320 1.00 0.00 H new ATOM 146 N MET A 11 -2.132 0.754 -1.300 1.00 0.00 N ATOM 147 CA MET A 11 -1.362 1.757 -2.017 1.00 0.00 C ATOM 148 C MET A 11 -0.288 2.354 -1.132 1.00 0.00 C ATOM 149 O MET A 11 0.871 2.456 -1.535 1.00 0.00 O ATOM 150 CB MET A 11 -2.287 2.860 -2.538 1.00 0.00 C ATOM 151 CG MET A 11 -1.571 3.947 -3.326 1.00 0.00 C ATOM 152 SD MET A 11 -2.672 5.296 -3.802 1.00 0.00 S ATOM 153 CE MET A 11 -3.134 5.944 -2.196 1.00 0.00 C ATOM 0 H MET A 11 -3.092 1.031 -1.097 1.00 0.00 H new ATOM 0 HA MET A 11 -0.875 1.270 -2.862 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.051 2.410 -3.172 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.802 3.317 -1.693 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.752 4.345 -2.727 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.129 3.510 -4.221 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.249 7.026 -2.260 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.077 5.497 -1.881 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.357 5.704 -1.470 1.00 0.00 H new ATOM 163 N PHE A 12 -0.669 2.737 0.077 1.00 0.00 N ATOM 164 CA PHE A 12 0.281 3.318 1.001 1.00 0.00 C ATOM 165 C PHE A 12 1.298 2.266 1.398 1.00 0.00 C ATOM 166 O PHE A 12 2.472 2.562 1.617 1.00 0.00 O ATOM 167 CB PHE A 12 -0.439 3.934 2.221 1.00 0.00 C ATOM 168 CG PHE A 12 -0.746 3.010 3.383 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.268 2.408 4.115 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.054 2.787 3.768 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.021 1.596 5.194 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.349 1.982 4.853 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.331 1.385 5.566 1.00 0.00 C ATOM 0 H PHE A 12 -1.621 2.656 0.435 1.00 0.00 H new ATOM 0 HA PHE A 12 0.812 4.137 0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.172 4.755 2.595 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.378 4.367 1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.298 2.577 3.837 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.858 3.248 3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.780 1.126 5.746 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.377 1.821 5.142 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.559 0.755 6.413 1.00 0.00 H new ATOM 183 N LEU A 13 0.830 1.027 1.481 1.00 0.00 N ATOM 184 CA LEU A 13 1.683 -0.080 1.844 1.00 0.00 C ATOM 185 C LEU A 13 2.785 -0.263 0.816 1.00 0.00 C ATOM 186 O LEU A 13 3.954 -0.337 1.164 1.00 0.00 O ATOM 187 CB LEU A 13 0.867 -1.367 1.982 1.00 0.00 C ATOM 188 CG LEU A 13 0.065 -1.502 3.277 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.864 -2.702 3.203 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.001 -1.637 4.470 1.00 0.00 C ATOM 0 H LEU A 13 -0.140 0.771 1.300 1.00 0.00 H new ATOM 0 HA LEU A 13 2.141 0.144 2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.178 -1.432 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.545 -2.217 1.905 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.536 -0.602 3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.427 -2.784 4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.555 -2.576 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.277 -3.608 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.414 -1.732 5.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.624 -2.522 4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.635 -0.753 4.537 1.00 0.00 H new ATOM 202 N LYS A 14 2.412 -0.314 -0.455 1.00 0.00 N ATOM 203 CA LYS A 14 3.393 -0.473 -1.524 1.00 0.00 C ATOM 204 C LYS A 14 4.388 0.681 -1.516 1.00 0.00 C ATOM 205 O LYS A 14 5.580 0.482 -1.741 1.00 0.00 O ATOM 206 CB LYS A 14 2.696 -0.578 -2.885 1.00 0.00 C ATOM 207 CG LYS A 14 2.415 -2.010 -3.348 1.00 0.00 C ATOM 208 CD LYS A 14 1.573 -2.804 -2.352 1.00 0.00 C ATOM 209 CE LYS A 14 2.434 -3.487 -1.299 1.00 0.00 C ATOM 210 NZ LYS A 14 1.619 -4.107 -0.218 1.00 0.00 N ATOM 0 H LYS A 14 1.445 -0.248 -0.772 1.00 0.00 H new ATOM 0 HA LYS A 14 3.942 -1.398 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.753 -0.033 -2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.314 -0.082 -3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.901 -1.981 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.361 -2.527 -3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.863 -2.137 -1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.990 -3.554 -2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.046 -4.253 -1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.117 -2.758 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.213 -4.255 0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.827 -3.478 0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.247 -5.022 -0.545 1.00 0.00 H new ATOM 224 N GLU A 15 3.882 1.877 -1.246 1.00 0.00 N ATOM 225 CA GLU A 15 4.702 3.078 -1.199 1.00 0.00 C ATOM 226 C GLU A 15 5.785 2.964 -0.122 1.00 0.00 C ATOM 227 O GLU A 15 6.966 3.196 -0.389 1.00 0.00 O ATOM 228 CB GLU A 15 3.803 4.293 -0.937 1.00 0.00 C ATOM 229 CG GLU A 15 4.338 5.609 -1.490 1.00 0.00 C ATOM 230 CD GLU A 15 5.220 6.368 -0.514 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.376 5.923 0.645 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.767 7.425 -0.900 1.00 0.00 O ATOM 0 H GLU A 15 2.894 2.041 -1.054 1.00 0.00 H new ATOM 0 HA GLU A 15 5.206 3.201 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.822 4.103 -1.372 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.660 4.397 0.138 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.906 5.407 -2.398 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.497 6.242 -1.774 1.00 0.00 H new ATOM 239 N MET A 16 5.382 2.608 1.092 1.00 0.00 N ATOM 240 CA MET A 16 6.331 2.487 2.197 1.00 0.00 C ATOM 241 C MET A 16 7.275 1.297 2.031 1.00 0.00 C ATOM 242 O MET A 16 8.426 1.365 2.449 1.00 0.00 O ATOM 243 CB MET A 16 5.613 2.414 3.552 1.00 0.00 C ATOM 244 CG MET A 16 4.686 1.222 3.714 1.00 0.00 C ATOM 245 SD MET A 16 4.083 1.037 5.404 1.00 0.00 S ATOM 246 CE MET A 16 3.409 2.668 5.709 1.00 0.00 C ATOM 0 H MET A 16 4.414 2.399 1.337 1.00 0.00 H new ATOM 0 HA MET A 16 6.938 3.392 2.175 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.362 2.385 4.344 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.036 3.328 3.692 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.837 1.332 3.039 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.212 0.314 3.418 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.546 2.587 6.369 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.168 3.293 6.179 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.103 3.118 4.764 1.00 0.00 H new ATOM 256 N GLN A 17 6.798 0.207 1.437 1.00 0.00 N ATOM 257 CA GLN A 17 7.642 -0.976 1.253 1.00 0.00 C ATOM 258 C GLN A 17 8.785 -0.694 0.286 1.00 0.00 C ATOM 259 O GLN A 17 9.914 -1.131 0.511 1.00 0.00 O ATOM 260 CB GLN A 17 6.837 -2.180 0.752 1.00 0.00 C ATOM 261 CG GLN A 17 5.649 -2.555 1.627 1.00 0.00 C ATOM 262 CD GLN A 17 5.020 -3.876 1.223 1.00 0.00 C ATOM 263 OE1 GLN A 17 3.853 -4.144 1.521 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.787 -4.718 0.545 1.00 0.00 N ATOM 0 H GLN A 17 5.847 0.115 1.079 1.00 0.00 H new ATOM 0 HA GLN A 17 8.054 -1.219 2.233 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.477 -1.967 -0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.503 -3.040 0.677 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.972 -2.614 2.666 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.898 -1.767 1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.748 -4.462 0.317 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.417 -5.622 0.252 1.00 0.00 H new ATOM 273 N LEU A 18 8.493 0.043 -0.779 1.00 0.00 N ATOM 274 CA LEU A 18 9.509 0.383 -1.766 1.00 0.00 C ATOM 275 C LEU A 18 10.550 1.295 -1.139 1.00 0.00 C ATOM 276 O LEU A 18 11.731 1.235 -1.465 1.00 0.00 O ATOM 277 CB LEU A 18 8.877 1.061 -2.984 1.00 0.00 C ATOM 278 CG LEU A 18 7.899 0.193 -3.779 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.302 0.983 -4.932 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.594 -1.060 -4.294 1.00 0.00 C ATOM 0 H LEU A 18 7.565 0.415 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 18 9.991 -0.536 -2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.354 1.957 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.674 1.387 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 18 7.090 -0.111 -3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.609 0.350 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.769 1.850 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.099 1.316 -5.596 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.883 -1.665 -4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.422 -0.776 -4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.975 -1.637 -3.451 1.00 0.00 H new