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 22:sc= 0.227 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0042 USER MOD Single : A 11 MET CE :methyl 162:sc= -0.105 (180deg=-0.555) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 157:sc= -0.123 (180deg=-0.712) USER MOD Single : A 17 GLN : amide:sc= -0.8 K(o=-0.8,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -8.370 -0.528 -0.827 1.00 0.00 N ATOM 86 CA THR A 7 -7.351 -0.191 -1.809 1.00 0.00 C ATOM 87 C THR A 7 -6.369 0.857 -1.279 1.00 0.00 C ATOM 88 O THR A 7 -5.174 0.806 -1.573 1.00 0.00 O ATOM 89 CB THR A 7 -7.998 0.347 -3.094 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.054 -0.521 -3.518 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.973 0.488 -4.214 1.00 0.00 C ATOM 0 HA THR A 7 -6.802 -1.109 -2.020 1.00 0.00 H new ATOM 0 HB THR A 7 -8.404 1.334 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.365 -1.054 -2.757 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.463 0.871 -5.109 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.189 1.180 -3.905 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.533 -0.486 -4.429 1.00 0.00 H new ATOM 99 N THR A 8 -6.884 1.822 -0.528 1.00 0.00 N ATOM 100 CA THR A 8 -6.065 2.909 -0.001 1.00 0.00 C ATOM 101 C THR A 8 -4.939 2.404 0.910 1.00 0.00 C ATOM 102 O THR A 8 -3.840 2.964 0.915 1.00 0.00 O ATOM 103 CB THR A 8 -6.935 3.969 0.724 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.280 5.241 0.690 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.225 3.588 2.170 1.00 0.00 C ATOM 0 H THR A 8 -7.869 1.875 -0.269 1.00 0.00 H new ATOM 0 HA THR A 8 -5.590 3.387 -0.858 1.00 0.00 H new ATOM 0 HB THR A 8 -7.888 4.020 0.197 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.834 5.907 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.837 4.361 2.634 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.759 2.638 2.196 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.287 3.491 2.716 1.00 0.00 H new ATOM 113 N LEU A 9 -5.199 1.342 1.663 1.00 0.00 N ATOM 114 CA LEU A 9 -4.181 0.786 2.549 1.00 0.00 C ATOM 115 C LEU A 9 -3.094 0.098 1.731 1.00 0.00 C ATOM 116 O LEU A 9 -1.907 0.191 2.041 1.00 0.00 O ATOM 117 CB LEU A 9 -4.794 -0.162 3.602 1.00 0.00 C ATOM 118 CG LEU A 9 -5.622 -1.348 3.086 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.736 -2.550 2.787 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.693 -1.719 4.103 1.00 0.00 C ATOM 0 H LEU A 9 -6.094 0.853 1.679 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.724 1.606 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.982 -0.558 4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.428 0.431 4.261 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.103 -1.048 2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.351 -3.374 2.424 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.003 -2.281 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.220 -2.857 3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.275 -2.561 3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.220 -1.996 5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.352 -0.866 4.265 1.00 0.00 H new ATOM 132 N THR A 10 -3.512 -0.570 0.670 1.00 0.00 N ATOM 133 CA THR A 10 -2.596 -1.263 -0.216 1.00 0.00 C ATOM 134 C THR A 10 -1.765 -0.256 -1.012 1.00 0.00 C ATOM 135 O THR A 10 -0.679 -0.573 -1.505 1.00 0.00 O ATOM 136 CB THR A 10 -3.372 -2.180 -1.184 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.452 -2.807 -0.484 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.470 -3.257 -1.770 1.00 0.00 C ATOM 0 H THR A 10 -4.493 -0.647 0.400 1.00 0.00 H new ATOM 0 HA THR A 10 -1.929 -1.875 0.391 1.00 0.00 H new ATOM 0 HB THR A 10 -3.753 -1.565 -2.000 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.947 -3.388 -1.099 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.047 -3.886 -2.448 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.652 -2.788 -2.318 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.063 -3.869 -0.965 1.00 0.00 H new ATOM 146 N MET A 11 -2.289 0.960 -1.122 1.00 0.00 N ATOM 147 CA MET A 11 -1.620 2.025 -1.847 1.00 0.00 C ATOM 148 C MET A 11 -0.427 2.534 -1.064 1.00 0.00 C ATOM 149 O MET A 11 0.675 2.654 -1.599 1.00 0.00 O ATOM 150 CB MET A 11 -2.600 3.168 -2.123 1.00 0.00 C ATOM 151 CG MET A 11 -1.997 4.316 -2.921 1.00 0.00 C ATOM 152 SD MET A 11 -1.429 3.809 -4.556 1.00 0.00 S ATOM 153 CE MET A 11 -2.966 3.280 -5.308 1.00 0.00 C ATOM 0 H MET A 11 -3.183 1.230 -0.713 1.00 0.00 H new ATOM 0 HA MET A 11 -1.263 1.628 -2.797 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.460 2.774 -2.665 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.971 3.553 -1.173 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.739 5.107 -3.028 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.160 4.738 -2.365 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.848 3.244 -6.391 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.230 2.289 -4.939 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.757 3.985 -5.053 1.00 0.00 H new ATOM 163 N PHE A 12 -0.642 2.817 0.215 1.00 0.00 N ATOM 164 CA PHE A 12 0.435 3.303 1.055 1.00 0.00 C ATOM 165 C PHE A 12 1.441 2.191 1.284 1.00 0.00 C ATOM 166 O PHE A 12 2.639 2.432 1.400 1.00 0.00 O ATOM 167 CB PHE A 12 -0.097 3.893 2.385 1.00 0.00 C ATOM 168 CG PHE A 12 -0.588 2.917 3.442 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.234 1.913 3.943 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.866 3.039 3.962 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.211 1.049 4.923 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.314 2.182 4.952 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.487 1.184 5.430 1.00 0.00 C ATOM 0 H PHE A 12 -1.542 2.719 0.685 1.00 0.00 H new ATOM 0 HA PHE A 12 0.939 4.122 0.542 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.697 4.495 2.827 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.917 4.571 2.148 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.238 1.808 3.559 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.521 3.813 3.590 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.438 0.269 5.292 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.311 2.294 5.351 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.838 0.511 6.198 1.00 0.00 H new ATOM 183 N LEU A 13 0.934 0.967 1.351 1.00 0.00 N ATOM 184 CA LEU A 13 1.766 -0.196 1.576 1.00 0.00 C ATOM 185 C LEU A 13 2.719 -0.400 0.412 1.00 0.00 C ATOM 186 O LEU A 13 3.859 -0.816 0.592 1.00 0.00 O ATOM 187 CB LEU A 13 0.892 -1.439 1.768 1.00 0.00 C ATOM 188 CG LEU A 13 1.645 -2.730 2.097 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.301 -2.639 3.467 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.706 -3.924 2.030 1.00 0.00 C ATOM 0 H LEU A 13 -0.059 0.758 1.251 1.00 0.00 H new ATOM 0 HA LEU A 13 2.353 -0.034 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.180 -1.241 2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.313 -1.599 0.858 1.00 0.00 H new ATOM 0 HG LEU A 13 2.431 -2.867 1.354 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.830 -3.568 3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.007 -1.808 3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.536 -2.475 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.257 -4.834 2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.102 -3.792 2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.289 -4.003 1.026 1.00 0.00 H new ATOM 202 N LYS A 14 2.239 -0.105 -0.783 1.00 0.00 N ATOM 203 CA LYS A 14 3.041 -0.260 -1.979 1.00 0.00 C ATOM 204 C LYS A 14 4.230 0.693 -1.974 1.00 0.00 C ATOM 205 O LYS A 14 5.332 0.317 -2.366 1.00 0.00 O ATOM 206 CB LYS A 14 2.184 -0.026 -3.227 1.00 0.00 C ATOM 207 CG LYS A 14 2.675 -0.777 -4.457 1.00 0.00 C ATOM 208 CD LYS A 14 2.181 -2.223 -4.481 1.00 0.00 C ATOM 209 CE LYS A 14 2.673 -3.024 -3.282 1.00 0.00 C ATOM 210 NZ LYS A 14 2.187 -4.431 -3.316 1.00 0.00 N ATOM 0 H LYS A 14 1.295 0.244 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 14 3.425 -1.280 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.158 -0.327 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.164 1.041 -3.448 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.334 -0.263 -5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.765 -0.766 -4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.091 -2.232 -4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.518 -2.704 -5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.763 -3.017 -3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.335 -2.546 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.544 -4.942 -2.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.147 -4.439 -3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.530 -4.896 -4.181 1.00 0.00 H new ATOM 224 N GLU A 15 3.996 1.922 -1.539 1.00 0.00 N ATOM 225 CA GLU A 15 5.045 2.929 -1.506 1.00 0.00 C ATOM 226 C GLU A 15 5.945 2.762 -0.285 1.00 0.00 C ATOM 227 O GLU A 15 7.166 2.893 -0.375 1.00 0.00 O ATOM 228 CB GLU A 15 4.433 4.329 -1.516 1.00 0.00 C ATOM 229 CG GLU A 15 5.438 5.413 -1.856 1.00 0.00 C ATOM 230 CD GLU A 15 5.405 6.572 -0.884 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.489 6.333 0.337 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.372 7.736 -1.337 1.00 0.00 O ATOM 0 H GLU A 15 3.089 2.246 -1.204 1.00 0.00 H new ATOM 0 HA GLU A 15 5.660 2.797 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.617 4.358 -2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.000 4.537 -0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.439 4.983 -1.867 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.239 5.783 -2.862 1.00 0.00 H new ATOM 239 N MET A 16 5.337 2.488 0.858 1.00 0.00 N ATOM 240 CA MET A 16 6.080 2.326 2.102 1.00 0.00 C ATOM 241 C MET A 16 7.092 1.189 2.010 1.00 0.00 C ATOM 242 O MET A 16 8.237 1.328 2.446 1.00 0.00 O ATOM 243 CB MET A 16 5.116 2.070 3.261 1.00 0.00 C ATOM 244 CG MET A 16 5.807 1.947 4.607 1.00 0.00 C ATOM 245 SD MET A 16 4.657 1.622 5.960 1.00 0.00 S ATOM 246 CE MET A 16 4.036 0.006 5.499 1.00 0.00 C ATOM 0 H MET A 16 4.328 2.372 0.952 1.00 0.00 H new ATOM 0 HA MET A 16 6.629 3.250 2.281 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.391 2.883 3.307 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.557 1.155 3.063 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.542 1.143 4.560 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.354 2.867 4.815 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.655 -0.504 6.384 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.232 0.119 4.771 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.842 -0.582 5.061 1.00 0.00 H new ATOM 256 N GLN A 17 6.664 0.066 1.457 1.00 0.00 N ATOM 257 CA GLN A 17 7.529 -1.099 1.330 1.00 0.00 C ATOM 258 C GLN A 17 8.700 -0.852 0.383 1.00 0.00 C ATOM 259 O GLN A 17 9.792 -1.367 0.609 1.00 0.00 O ATOM 260 CB GLN A 17 6.723 -2.325 0.893 1.00 0.00 C ATOM 261 CG GLN A 17 5.708 -2.781 1.935 1.00 0.00 C ATOM 262 CD GLN A 17 6.346 -3.173 3.255 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.844 -2.328 3.995 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.345 -4.462 3.556 1.00 0.00 N ATOM 0 H GLN A 17 5.722 -0.065 1.088 1.00 0.00 H new ATOM 0 HA GLN A 17 7.954 -1.292 2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.202 -2.096 -0.036 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.409 -3.145 0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.990 -1.980 2.109 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.149 -3.630 1.542 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.922 -5.135 2.917 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.767 -4.783 4.427 1.00 0.00 H new ATOM 273 N LEU A 18 8.491 -0.063 -0.665 1.00 0.00 N ATOM 274 CA LEU A 18 9.576 0.218 -1.600 1.00 0.00 C ATOM 275 C LEU A 18 10.570 1.196 -0.978 1.00 0.00 C ATOM 276 O LEU A 18 11.756 1.184 -1.299 1.00 0.00 O ATOM 277 CB LEU A 18 9.049 0.717 -2.964 1.00 0.00 C ATOM 278 CG LEU A 18 8.322 2.071 -2.988 1.00 0.00 C ATOM 279 CD1 LEU A 18 9.308 3.228 -3.094 1.00 0.00 C ATOM 280 CD2 LEU A 18 7.329 2.116 -4.141 1.00 0.00 C ATOM 0 H LEU A 18 7.602 0.385 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 18 10.101 -0.716 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 18 9.894 0.776 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.369 -0.038 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 18 7.780 2.178 -2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.762 4.171 -3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.981 3.212 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.887 3.130 -4.012 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.821 3.080 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.859 1.980 -5.083 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.595 1.320 -4.020 1.00 0.00 H new