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 Single : A 7 THR OG1 : rot 33:sc= 0.142 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0391 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -142:sc= -2.22! (180deg=-5.13!) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.174) USER MOD Single : A 16 MET CE :methyl 151:sc= -0.228 (180deg=-2.43) USER MOD Single : A 17 GLN : amide:sc= -0.828 K(o=-0.83,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.808 -0.811 -1.408 1.00 0.00 N ATOM 86 CA THR A 7 -6.908 -0.374 -2.453 1.00 0.00 C ATOM 87 C THR A 7 -6.001 0.747 -1.958 1.00 0.00 C ATOM 88 O THR A 7 -4.790 0.722 -2.162 1.00 0.00 O ATOM 89 CB THR A 7 -7.693 0.110 -3.677 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.619 -0.902 -4.098 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.758 0.458 -4.827 1.00 0.00 C ATOM 0 HA THR A 7 -6.293 -1.228 -2.736 1.00 0.00 H new ATOM 0 HB THR A 7 -8.239 1.010 -3.393 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.944 -1.394 -3.315 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.343 0.798 -5.681 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.077 1.250 -4.515 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.184 -0.425 -5.109 1.00 0.00 H new ATOM 99 N THR A 8 -6.605 1.718 -1.287 1.00 0.00 N ATOM 100 CA THR A 8 -5.874 2.849 -0.737 1.00 0.00 C ATOM 101 C THR A 8 -4.840 2.383 0.283 1.00 0.00 C ATOM 102 O THR A 8 -3.736 2.921 0.364 1.00 0.00 O ATOM 103 CB THR A 8 -6.849 3.838 -0.076 1.00 0.00 C ATOM 104 OG1 THR A 8 -7.902 3.109 0.573 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.440 4.789 -1.106 1.00 0.00 C ATOM 0 H THR A 8 -7.609 1.744 -1.110 1.00 0.00 H new ATOM 0 HA THR A 8 -5.354 3.348 -1.554 1.00 0.00 H new ATOM 0 HB THR A 8 -6.301 4.428 0.659 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.523 3.738 0.996 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.126 5.478 -0.614 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.638 5.353 -1.582 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.980 4.218 -1.861 1.00 0.00 H new ATOM 113 N LEU A 9 -5.212 1.368 1.048 1.00 0.00 N ATOM 114 CA LEU A 9 -4.336 0.803 2.063 1.00 0.00 C ATOM 115 C LEU A 9 -3.147 0.122 1.400 1.00 0.00 C ATOM 116 O LEU A 9 -1.995 0.360 1.755 1.00 0.00 O ATOM 117 CB LEU A 9 -5.108 -0.200 2.920 1.00 0.00 C ATOM 118 CG LEU A 9 -6.511 0.250 3.334 1.00 0.00 C ATOM 119 CD1 LEU A 9 -7.215 -0.849 4.108 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.449 1.531 4.153 1.00 0.00 C ATOM 0 H LEU A 9 -6.124 0.915 0.984 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.971 1.605 2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.191 -1.137 2.370 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.529 -0.408 3.820 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.085 0.455 2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.211 -0.512 4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.299 -1.738 3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.642 -1.088 5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.458 1.831 4.436 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.856 1.360 5.052 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.988 2.321 3.559 1.00 0.00 H new ATOM 132 N THR A 10 -3.446 -0.707 0.417 1.00 0.00 N ATOM 133 CA THR A 10 -2.429 -1.422 -0.329 1.00 0.00 C ATOM 134 C THR A 10 -1.525 -0.444 -1.085 1.00 0.00 C ATOM 135 O THR A 10 -0.370 -0.752 -1.392 1.00 0.00 O ATOM 136 CB THR A 10 -3.087 -2.410 -1.314 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.973 -3.278 -0.598 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.050 -3.249 -2.045 1.00 0.00 C ATOM 0 H THR A 10 -4.400 -0.903 0.114 1.00 0.00 H new ATOM 0 HA THR A 10 -1.815 -1.983 0.376 1.00 0.00 H new ATOM 0 HB THR A 10 -3.637 -1.829 -2.054 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.393 -3.905 -1.223 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.552 -3.933 -2.730 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.384 -2.595 -2.608 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.469 -3.821 -1.322 1.00 0.00 H new ATOM 146 N MET A 11 -2.059 0.737 -1.369 1.00 0.00 N ATOM 147 CA MET A 11 -1.322 1.764 -2.082 1.00 0.00 C ATOM 148 C MET A 11 -0.258 2.378 -1.192 1.00 0.00 C ATOM 149 O MET A 11 0.900 2.499 -1.592 1.00 0.00 O ATOM 150 CB MET A 11 -2.275 2.850 -2.590 1.00 0.00 C ATOM 151 CG MET A 11 -1.622 3.890 -3.494 1.00 0.00 C ATOM 152 SD MET A 11 -1.375 3.310 -5.189 1.00 0.00 S ATOM 153 CE MET A 11 0.004 2.183 -4.997 1.00 0.00 C ATOM 0 H MET A 11 -3.009 1.006 -1.112 1.00 0.00 H new ATOM 0 HA MET A 11 -0.831 1.299 -2.937 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.091 2.374 -3.134 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.717 3.358 -1.733 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.241 4.787 -3.511 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.659 4.176 -3.071 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.669 2.272 -5.856 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.551 2.429 -4.087 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.368 1.161 -4.931 1.00 0.00 H new ATOM 163 N PHE A 12 -0.648 2.751 0.019 1.00 0.00 N ATOM 164 CA PHE A 12 0.290 3.346 0.951 1.00 0.00 C ATOM 165 C PHE A 12 1.304 2.303 1.382 1.00 0.00 C ATOM 166 O PHE A 12 2.484 2.598 1.579 1.00 0.00 O ATOM 167 CB PHE A 12 -0.442 3.976 2.154 1.00 0.00 C ATOM 168 CG PHE A 12 -0.872 3.040 3.269 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.058 2.350 4.035 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.209 2.897 3.581 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.340 1.533 5.073 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.615 2.088 4.626 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.679 1.404 5.372 1.00 0.00 C ATOM 0 H PHE A 12 -1.599 2.652 0.374 1.00 0.00 H new ATOM 0 HA PHE A 12 0.823 4.157 0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.208 4.738 2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.329 4.487 1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.110 2.455 3.815 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.950 3.426 2.999 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.397 0.995 5.651 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.665 1.992 4.858 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.994 0.770 6.187 1.00 0.00 H new ATOM 183 N LEU A 13 0.823 1.076 1.521 1.00 0.00 N ATOM 184 CA LEU A 13 1.662 -0.029 1.926 1.00 0.00 C ATOM 185 C LEU A 13 2.752 -0.259 0.899 1.00 0.00 C ATOM 186 O LEU A 13 3.894 -0.540 1.243 1.00 0.00 O ATOM 187 CB LEU A 13 0.825 -1.297 2.108 1.00 0.00 C ATOM 188 CG LEU A 13 0.082 -1.412 3.439 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.888 -2.583 3.406 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.069 -1.577 4.585 1.00 0.00 C ATOM 0 H LEU A 13 -0.152 0.825 1.357 1.00 0.00 H new ATOM 0 HA LEU A 13 2.126 0.217 2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.096 -1.349 1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.480 -2.162 2.002 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.485 -0.495 3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.409 -2.651 4.361 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.614 -2.432 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.338 -3.506 3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.524 -1.657 5.526 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.660 -2.480 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.731 -0.712 4.622 1.00 0.00 H new ATOM 202 N LYS A 14 2.396 -0.121 -0.366 1.00 0.00 N ATOM 203 CA LYS A 14 3.351 -0.298 -1.439 1.00 0.00 C ATOM 204 C LYS A 14 4.419 0.783 -1.370 1.00 0.00 C ATOM 205 O LYS A 14 5.604 0.503 -1.512 1.00 0.00 O ATOM 206 CB LYS A 14 2.639 -0.255 -2.791 1.00 0.00 C ATOM 207 CG LYS A 14 3.110 -1.326 -3.762 1.00 0.00 C ATOM 208 CD LYS A 14 2.954 -2.722 -3.173 1.00 0.00 C ATOM 209 CE LYS A 14 1.541 -2.963 -2.661 1.00 0.00 C ATOM 210 NZ LYS A 14 1.364 -4.346 -2.139 1.00 0.00 N ATOM 0 H LYS A 14 1.452 0.113 -0.673 1.00 0.00 H new ATOM 0 HA LYS A 14 3.830 -1.271 -1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.567 -0.368 -2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.793 0.725 -3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.540 -1.255 -4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.155 -1.153 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.198 -3.466 -3.931 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.664 -2.854 -2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.314 -2.246 -1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.829 -2.786 -3.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.356 -4.601 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.906 -5.011 -2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.706 -4.393 -1.158 1.00 0.00 H new ATOM 224 N GLU A 15 3.981 2.012 -1.145 1.00 0.00 N ATOM 225 CA GLU A 15 4.883 3.151 -1.059 1.00 0.00 C ATOM 226 C GLU A 15 5.903 2.994 0.068 1.00 0.00 C ATOM 227 O GLU A 15 7.103 3.183 -0.140 1.00 0.00 O ATOM 228 CB GLU A 15 4.088 4.438 -0.840 1.00 0.00 C ATOM 229 CG GLU A 15 4.946 5.689 -0.878 1.00 0.00 C ATOM 230 CD GLU A 15 4.347 6.832 -0.086 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.205 7.222 -0.373 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.036 7.338 0.830 1.00 0.00 O ATOM 0 H GLU A 15 2.997 2.248 -1.018 1.00 0.00 H new ATOM 0 HA GLU A 15 5.426 3.201 -2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.315 4.513 -1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.580 4.383 0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.936 5.458 -0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.081 6.001 -1.914 1.00 0.00 H new ATOM 239 N MET A 16 5.424 2.674 1.265 1.00 0.00 N ATOM 240 CA MET A 16 6.314 2.534 2.416 1.00 0.00 C ATOM 241 C MET A 16 7.230 1.322 2.292 1.00 0.00 C ATOM 242 O MET A 16 8.399 1.391 2.661 1.00 0.00 O ATOM 243 CB MET A 16 5.527 2.480 3.732 1.00 0.00 C ATOM 244 CG MET A 16 4.521 1.345 3.824 1.00 0.00 C ATOM 245 SD MET A 16 3.739 1.242 5.446 1.00 0.00 S ATOM 246 CE MET A 16 3.108 2.909 5.629 1.00 0.00 C ATOM 0 H MET A 16 4.438 2.508 1.465 1.00 0.00 H new ATOM 0 HA MET A 16 6.944 3.423 2.429 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.232 2.390 4.558 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.001 3.425 3.864 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.753 1.482 3.063 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.022 0.402 3.605 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.217 2.894 6.257 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.868 3.537 6.093 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.854 3.312 4.648 1.00 0.00 H new ATOM 256 N GLN A 17 6.707 0.221 1.782 1.00 0.00 N ATOM 257 CA GLN A 17 7.503 -0.989 1.631 1.00 0.00 C ATOM 258 C GLN A 17 8.577 -0.819 0.560 1.00 0.00 C ATOM 259 O GLN A 17 9.700 -1.290 0.723 1.00 0.00 O ATOM 260 CB GLN A 17 6.600 -2.184 1.327 1.00 0.00 C ATOM 261 CG GLN A 17 5.715 -2.573 2.505 1.00 0.00 C ATOM 262 CD GLN A 17 6.494 -3.211 3.641 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.396 -2.603 4.213 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.152 -4.444 3.976 1.00 0.00 N ATOM 0 H GLN A 17 5.741 0.137 1.466 1.00 0.00 H new ATOM 0 HA GLN A 17 8.016 -1.179 2.574 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.971 -1.949 0.469 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.217 -3.037 1.045 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.201 -1.686 2.876 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.947 -3.267 2.163 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.398 -4.917 3.478 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.642 -4.922 4.732 1.00 0.00 H new ATOM 273 N LEU A 18 8.235 -0.137 -0.527 1.00 0.00 N ATOM 274 CA LEU A 18 9.187 0.093 -1.613 1.00 0.00 C ATOM 275 C LEU A 18 10.344 0.980 -1.162 1.00 0.00 C ATOM 276 O LEU A 18 11.480 0.776 -1.575 1.00 0.00 O ATOM 277 CB LEU A 18 8.497 0.718 -2.829 1.00 0.00 C ATOM 278 CG LEU A 18 7.573 -0.221 -3.610 1.00 0.00 C ATOM 279 CD1 LEU A 18 6.920 0.516 -4.768 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.343 -1.433 -4.115 1.00 0.00 C ATOM 0 H LEU A 18 7.311 0.266 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 18 9.588 -0.879 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.916 1.578 -2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.263 1.095 -3.507 1.00 0.00 H new ATOM 0 HG LEU A 18 6.789 -0.569 -2.937 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.267 -0.167 -5.312 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.333 1.350 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.691 0.893 -5.440 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.669 -2.088 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.149 -1.105 -4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.763 -1.976 -3.268 1.00 0.00 H new