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+ 179:sc= 0.766 (180deg=-0.42) USER MOD Set 1.2: A 17 GLN : amide:sc= 1 K(o=1.8,f=-8.4!) USER MOD Single : A 7 THR OG1 : rot 31:sc= 0.333 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= -0.17 (180deg=-0.776) USER MOD Single : A 16 MET CE :methyl -164:sc= -0.135 (180deg=-0.604) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.535 -1.429 -1.474 1.00 0.00 N ATOM 86 CA THR A 7 -6.576 -0.926 -2.445 1.00 0.00 C ATOM 87 C THR A 7 -5.905 0.361 -1.982 1.00 0.00 C ATOM 88 O THR A 7 -4.694 0.516 -2.106 1.00 0.00 O ATOM 89 CB THR A 7 -7.270 -0.683 -3.787 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.115 -1.801 -4.098 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.255 -0.483 -4.903 1.00 0.00 C ATOM 0 HA THR A 7 -5.801 -1.684 -2.554 1.00 0.00 H new ATOM 0 HB THR A 7 -7.869 0.224 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.457 -2.193 -3.268 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.778 -0.313 -5.844 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.628 0.379 -4.675 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.631 -1.372 -4.991 1.00 0.00 H new ATOM 99 N THR A 8 -6.694 1.279 -1.449 1.00 0.00 N ATOM 100 CA THR A 8 -6.166 2.548 -0.973 1.00 0.00 C ATOM 101 C THR A 8 -5.133 2.339 0.135 1.00 0.00 C ATOM 102 O THR A 8 -4.158 3.083 0.229 1.00 0.00 O ATOM 103 CB THR A 8 -7.294 3.489 -0.489 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.743 4.675 0.093 1.00 0.00 O ATOM 105 CG2 THR A 8 -8.201 2.795 0.520 1.00 0.00 C ATOM 0 H THR A 8 -7.702 1.170 -1.335 1.00 0.00 H new ATOM 0 HA THR A 8 -5.670 3.025 -1.818 1.00 0.00 H new ATOM 0 HB THR A 8 -7.892 3.760 -1.359 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.470 5.260 0.393 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.983 3.484 0.840 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.656 1.919 0.058 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.614 2.486 1.385 1.00 0.00 H new ATOM 113 N LEU A 9 -5.334 1.315 0.957 1.00 0.00 N ATOM 114 CA LEU A 9 -4.397 1.022 2.031 1.00 0.00 C ATOM 115 C LEU A 9 -3.174 0.317 1.468 1.00 0.00 C ATOM 116 O LEU A 9 -2.038 0.696 1.747 1.00 0.00 O ATOM 117 CB LEU A 9 -5.041 0.166 3.132 1.00 0.00 C ATOM 118 CG LEU A 9 -6.267 0.775 3.830 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.178 2.292 3.873 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.552 0.330 3.152 1.00 0.00 C ATOM 0 H LEU A 9 -6.130 0.680 0.900 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.099 1.968 2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.333 -0.790 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.285 -0.046 3.888 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.280 0.411 4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.059 2.694 4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.283 2.589 4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.127 2.682 2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.406 0.774 3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.545 0.653 2.111 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.628 -0.757 3.194 1.00 0.00 H new ATOM 132 N THR A 10 -3.420 -0.698 0.657 1.00 0.00 N ATOM 133 CA THR A 10 -2.359 -1.465 0.026 1.00 0.00 C ATOM 134 C THR A 10 -1.494 -0.568 -0.864 1.00 0.00 C ATOM 135 O THR A 10 -0.324 -0.864 -1.119 1.00 0.00 O ATOM 136 CB THR A 10 -2.954 -2.622 -0.805 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.886 -3.355 -0.003 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.865 -3.565 -1.303 1.00 0.00 C ATOM 0 H THR A 10 -4.360 -1.013 0.418 1.00 0.00 H new ATOM 0 HA THR A 10 -1.728 -1.882 0.811 1.00 0.00 H new ATOM 0 HB THR A 10 -3.458 -2.194 -1.672 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.265 -4.089 -0.531 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.317 -4.368 -1.884 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.165 -3.013 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.333 -3.989 -0.451 1.00 0.00 H new ATOM 146 N MET A 11 -2.075 0.537 -1.326 1.00 0.00 N ATOM 147 CA MET A 11 -1.365 1.476 -2.176 1.00 0.00 C ATOM 148 C MET A 11 -0.310 2.217 -1.385 1.00 0.00 C ATOM 149 O MET A 11 0.846 2.300 -1.804 1.00 0.00 O ATOM 150 CB MET A 11 -2.346 2.462 -2.813 1.00 0.00 C ATOM 151 CG MET A 11 -1.693 3.464 -3.751 1.00 0.00 C ATOM 152 SD MET A 11 -2.887 4.590 -4.499 1.00 0.00 S ATOM 153 CE MET A 11 -3.923 3.439 -5.397 1.00 0.00 C ATOM 0 H MET A 11 -3.039 0.800 -1.122 1.00 0.00 H new ATOM 0 HA MET A 11 -0.869 0.917 -2.969 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.101 1.902 -3.365 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.865 3.004 -2.023 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.950 4.041 -3.201 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.162 2.928 -4.538 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.456 3.969 -6.187 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.303 2.659 -5.838 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.643 2.988 -4.714 1.00 0.00 H new ATOM 163 N PHE A 12 -0.700 2.733 -0.231 1.00 0.00 N ATOM 164 CA PHE A 12 0.235 3.445 0.611 1.00 0.00 C ATOM 165 C PHE A 12 1.243 2.457 1.165 1.00 0.00 C ATOM 166 O PHE A 12 2.425 2.764 1.311 1.00 0.00 O ATOM 167 CB PHE A 12 -0.496 4.231 1.719 1.00 0.00 C ATOM 168 CG PHE A 12 -0.846 3.477 2.986 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.140 2.981 3.828 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.169 3.313 3.356 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.188 2.328 5.000 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.504 2.667 4.532 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.513 2.174 5.354 1.00 0.00 C ATOM 0 H PHE A 12 -1.649 2.671 0.138 1.00 0.00 H new ATOM 0 HA PHE A 12 0.770 4.190 0.022 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.124 5.084 1.994 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.418 4.630 1.298 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.179 3.108 3.563 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.952 3.695 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.591 1.939 5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.542 2.549 4.806 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.773 1.669 6.272 1.00 0.00 H new ATOM 183 N LEU A 13 0.759 1.254 1.456 1.00 0.00 N ATOM 184 CA LEU A 13 1.601 0.201 1.978 1.00 0.00 C ATOM 185 C LEU A 13 2.697 -0.131 0.983 1.00 0.00 C ATOM 186 O LEU A 13 3.862 -0.235 1.345 1.00 0.00 O ATOM 187 CB LEU A 13 0.774 -1.050 2.285 1.00 0.00 C ATOM 188 CG LEU A 13 -0.049 -0.995 3.572 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.994 -2.185 3.647 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.868 -0.972 4.786 1.00 0.00 C ATOM 0 H LEU A 13 -0.219 0.990 1.336 1.00 0.00 H new ATOM 0 HA LEU A 13 2.055 0.550 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.098 -1.231 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.448 -1.905 2.341 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.641 -0.080 3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.573 -2.132 4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.670 -2.167 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.417 -3.109 3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.268 -0.933 5.695 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.482 -1.873 4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.512 -0.094 4.739 1.00 0.00 H new ATOM 202 N LYS A 14 2.314 -0.278 -0.278 1.00 0.00 N ATOM 203 CA LYS A 14 3.264 -0.590 -1.333 1.00 0.00 C ATOM 204 C LYS A 14 4.346 0.478 -1.424 1.00 0.00 C ATOM 205 O LYS A 14 5.532 0.163 -1.480 1.00 0.00 O ATOM 206 CB LYS A 14 2.547 -0.720 -2.679 1.00 0.00 C ATOM 207 CG LYS A 14 2.795 -2.044 -3.394 1.00 0.00 C ATOM 208 CD LYS A 14 1.874 -3.155 -2.894 1.00 0.00 C ATOM 209 CE LYS A 14 2.203 -3.591 -1.474 1.00 0.00 C ATOM 210 NZ LYS A 14 3.577 -4.156 -1.366 1.00 0.00 N ATOM 0 H LYS A 14 1.349 -0.186 -0.594 1.00 0.00 H new ATOM 0 HA LYS A 14 3.735 -1.542 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.475 -0.601 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.866 0.096 -3.328 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.648 -1.909 -4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.833 -2.343 -3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.840 -2.811 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.951 -4.014 -3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.108 -2.738 -0.802 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.478 -4.336 -1.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.765 -4.424 -0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.656 -4.996 -1.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.270 -3.443 -1.669 1.00 0.00 H new ATOM 224 N GLU A 15 3.926 1.735 -1.438 1.00 0.00 N ATOM 225 CA GLU A 15 4.854 2.856 -1.532 1.00 0.00 C ATOM 226 C GLU A 15 5.770 2.933 -0.309 1.00 0.00 C ATOM 227 O GLU A 15 6.967 3.209 -0.435 1.00 0.00 O ATOM 228 CB GLU A 15 4.091 4.170 -1.686 1.00 0.00 C ATOM 229 CG GLU A 15 4.925 5.276 -2.306 1.00 0.00 C ATOM 230 CD GLU A 15 4.645 6.633 -1.698 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.483 7.070 -1.725 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.605 7.256 -1.191 1.00 0.00 O ATOM 0 H GLU A 15 2.944 2.006 -1.385 1.00 0.00 H new ATOM 0 HA GLU A 15 5.474 2.692 -2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.208 4.000 -2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.738 4.495 -0.707 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.982 5.039 -2.184 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.729 5.316 -3.377 1.00 0.00 H new ATOM 239 N MET A 16 5.205 2.701 0.869 1.00 0.00 N ATOM 240 CA MET A 16 5.971 2.755 2.112 1.00 0.00 C ATOM 241 C MET A 16 6.977 1.619 2.196 1.00 0.00 C ATOM 242 O MET A 16 8.122 1.829 2.591 1.00 0.00 O ATOM 243 CB MET A 16 5.044 2.727 3.328 1.00 0.00 C ATOM 244 CG MET A 16 4.365 4.059 3.602 1.00 0.00 C ATOM 245 SD MET A 16 5.544 5.371 3.983 1.00 0.00 S ATOM 246 CE MET A 16 6.280 4.744 5.493 1.00 0.00 C ATOM 0 H MET A 16 4.218 2.473 0.992 1.00 0.00 H new ATOM 0 HA MET A 16 6.520 3.696 2.112 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.281 1.963 3.176 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.618 2.433 4.207 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.774 4.347 2.733 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.672 3.945 4.435 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.810 5.550 6.001 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.498 4.356 6.145 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.981 3.945 5.252 1.00 0.00 H new ATOM 256 N GLN A 17 6.555 0.421 1.821 1.00 0.00 N ATOM 257 CA GLN A 17 7.440 -0.737 1.854 1.00 0.00 C ATOM 258 C GLN A 17 8.609 -0.540 0.894 1.00 0.00 C ATOM 259 O GLN A 17 9.722 -0.982 1.164 1.00 0.00 O ATOM 260 CB GLN A 17 6.680 -2.022 1.521 1.00 0.00 C ATOM 261 CG GLN A 17 5.529 -2.310 2.474 1.00 0.00 C ATOM 262 CD GLN A 17 4.923 -3.682 2.261 1.00 0.00 C ATOM 263 OE1 GLN A 17 4.428 -3.995 1.175 1.00 0.00 O ATOM 264 NE2 GLN A 17 4.956 -4.512 3.291 1.00 0.00 N ATOM 0 H GLN A 17 5.610 0.224 1.491 1.00 0.00 H new ATOM 0 HA GLN A 17 7.833 -0.834 2.866 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.291 -1.952 0.505 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.375 -2.861 1.539 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.885 -2.230 3.501 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.757 -1.552 2.344 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.375 -4.215 4.172 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.563 -5.449 3.204 1.00 0.00 H new ATOM 273 N LEU A 18 8.348 0.149 -0.216 1.00 0.00 N ATOM 274 CA LEU A 18 9.378 0.431 -1.215 1.00 0.00 C ATOM 275 C LEU A 18 10.476 1.320 -0.635 1.00 0.00 C ATOM 276 O LEU A 18 11.600 1.322 -1.121 1.00 0.00 O ATOM 277 CB LEU A 18 8.769 1.104 -2.448 1.00 0.00 C ATOM 278 CG LEU A 18 7.871 0.212 -3.308 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.258 1.013 -4.445 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.656 -0.971 -3.853 1.00 0.00 C ATOM 0 H LEU A 18 7.428 0.524 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 18 9.818 -0.521 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.188 1.966 -2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.579 1.483 -3.071 1.00 0.00 H new ATOM 0 HG LEU A 18 7.065 -0.170 -2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.622 0.363 -5.047 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.660 1.827 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.051 1.424 -5.070 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.000 -1.593 -4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.483 -0.609 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.049 -1.560 -3.024 1.00 0.00 H new