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 39:sc= 0.135 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 28:sc= -0.235 USER MOD Single : A 11 MET CE :methyl -137:sc= -0.283 (180deg=-1.16) USER MOD Single : A 14 LYS NZ :NH3+ -117:sc= -0.772 (180deg=-0.812) USER MOD Single : A 16 MET CE :methyl 161:sc= -0.207 (180deg=-0.753) USER MOD Single : A 17 GLN : amide:sc= -0.915 K(o=-0.91,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.637 -1.573 -0.984 1.00 0.00 N ATOM 86 CA THR A 7 -6.770 -1.170 -2.073 1.00 0.00 C ATOM 87 C THR A 7 -6.030 0.123 -1.740 1.00 0.00 C ATOM 88 O THR A 7 -4.855 0.282 -2.066 1.00 0.00 O ATOM 89 CB THR A 7 -7.595 -1.002 -3.352 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.288 -2.228 -3.630 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.719 -0.626 -4.539 1.00 0.00 C ATOM 0 HA THR A 7 -6.022 -1.948 -2.227 1.00 0.00 H new ATOM 0 HB THR A 7 -8.308 -0.192 -3.196 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.606 -2.622 -2.791 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.339 -0.515 -5.428 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.210 0.316 -4.332 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.979 -1.409 -4.708 1.00 0.00 H new ATOM 99 N THR A 8 -6.713 1.036 -1.068 1.00 0.00 N ATOM 100 CA THR A 8 -6.109 2.297 -0.674 1.00 0.00 C ATOM 101 C THR A 8 -4.992 2.041 0.336 1.00 0.00 C ATOM 102 O THR A 8 -3.952 2.703 0.324 1.00 0.00 O ATOM 103 CB THR A 8 -7.160 3.241 -0.057 1.00 0.00 C ATOM 104 OG1 THR A 8 -8.340 3.248 -0.872 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.616 4.658 0.062 1.00 0.00 C ATOM 0 H THR A 8 -7.687 0.926 -0.784 1.00 0.00 H new ATOM 0 HA THR A 8 -5.697 2.773 -1.563 1.00 0.00 H new ATOM 0 HB THR A 8 -7.403 2.878 0.942 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.007 3.847 -0.477 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.377 5.304 0.500 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.731 4.656 0.699 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.350 5.030 -0.927 1.00 0.00 H new ATOM 113 N LEU A 9 -5.221 1.062 1.202 1.00 0.00 N ATOM 114 CA LEU A 9 -4.255 0.688 2.223 1.00 0.00 C ATOM 115 C LEU A 9 -3.028 0.054 1.589 1.00 0.00 C ATOM 116 O LEU A 9 -1.895 0.430 1.882 1.00 0.00 O ATOM 117 CB LEU A 9 -4.889 -0.295 3.211 1.00 0.00 C ATOM 118 CG LEU A 9 -6.334 0.017 3.595 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.902 -1.074 4.483 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.434 1.375 4.271 1.00 0.00 C ATOM 0 H LEU A 9 -6.078 0.508 1.216 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.951 1.589 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.852 -1.295 2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.284 -0.316 4.118 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.928 0.052 2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.932 -0.831 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.877 -2.025 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.306 -1.151 5.392 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.473 1.574 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.823 1.378 5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.078 2.148 3.590 1.00 0.00 H new ATOM 132 N THR A 10 -3.265 -0.900 0.707 1.00 0.00 N ATOM 133 CA THR A 10 -2.186 -1.584 0.017 1.00 0.00 C ATOM 134 C THR A 10 -1.430 -0.630 -0.905 1.00 0.00 C ATOM 135 O THR A 10 -0.285 -0.892 -1.282 1.00 0.00 O ATOM 136 CB THR A 10 -2.713 -2.792 -0.782 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.925 -2.443 -1.459 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.966 -3.979 0.136 1.00 0.00 C ATOM 0 H THR A 10 -4.199 -1.220 0.451 1.00 0.00 H new ATOM 0 HA THR A 10 -1.494 -1.950 0.776 1.00 0.00 H new ATOM 0 HB THR A 10 -1.956 -3.071 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.932 -1.480 -1.642 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.337 -4.820 -0.450 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.036 -4.263 0.628 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.706 -3.706 0.888 1.00 0.00 H new ATOM 146 N MET A 11 -2.070 0.484 -1.248 1.00 0.00 N ATOM 147 CA MET A 11 -1.463 1.484 -2.110 1.00 0.00 C ATOM 148 C MET A 11 -0.405 2.255 -1.347 1.00 0.00 C ATOM 149 O MET A 11 0.718 2.419 -1.826 1.00 0.00 O ATOM 150 CB MET A 11 -2.535 2.431 -2.668 1.00 0.00 C ATOM 151 CG MET A 11 -2.015 3.455 -3.672 1.00 0.00 C ATOM 152 SD MET A 11 -1.228 4.885 -2.897 1.00 0.00 S ATOM 153 CE MET A 11 -2.587 5.548 -1.937 1.00 0.00 C ATOM 0 H MET A 11 -3.014 0.714 -0.938 1.00 0.00 H new ATOM 0 HA MET A 11 -0.984 0.982 -2.951 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.314 1.836 -3.145 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.002 2.960 -1.837 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.299 2.971 -4.336 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.843 3.797 -4.292 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.607 6.633 -2.036 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.527 5.133 -2.301 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.455 5.282 -0.888 1.00 0.00 H new ATOM 163 N PHE A 12 -0.748 2.704 -0.149 1.00 0.00 N ATOM 164 CA PHE A 12 0.205 3.437 0.662 1.00 0.00 C ATOM 165 C PHE A 12 1.294 2.486 1.118 1.00 0.00 C ATOM 166 O PHE A 12 2.469 2.845 1.195 1.00 0.00 O ATOM 167 CB PHE A 12 -0.487 4.146 1.843 1.00 0.00 C ATOM 168 CG PHE A 12 -0.846 3.295 3.043 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.133 2.724 3.843 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.170 3.117 3.399 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.205 1.985 4.960 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.514 2.389 4.522 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.530 1.820 5.302 1.00 0.00 C ATOM 0 H PHE A 12 -1.666 2.575 0.276 1.00 0.00 H new ATOM 0 HA PHE A 12 0.660 4.227 0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.164 4.952 2.182 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.401 4.609 1.471 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.174 2.859 3.589 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.948 3.554 2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.569 1.537 5.565 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.553 2.266 4.789 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.796 1.247 6.178 1.00 0.00 H new ATOM 183 N LEU A 13 0.883 1.255 1.395 1.00 0.00 N ATOM 184 CA LEU A 13 1.795 0.220 1.823 1.00 0.00 C ATOM 185 C LEU A 13 2.797 -0.082 0.720 1.00 0.00 C ATOM 186 O LEU A 13 3.930 -0.470 0.983 1.00 0.00 O ATOM 187 CB LEU A 13 1.023 -1.046 2.198 1.00 0.00 C ATOM 188 CG LEU A 13 0.398 -1.047 3.594 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.499 -2.261 3.773 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.483 -1.029 4.662 1.00 0.00 C ATOM 0 H LEU A 13 -0.089 0.954 1.328 1.00 0.00 H new ATOM 0 HA LEU A 13 2.335 0.571 2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.231 -1.198 1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.698 -1.898 2.120 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.209 -0.148 3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.936 -2.247 4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.295 -2.238 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.089 -3.170 3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.022 -1.030 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.113 -1.912 4.555 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.092 -0.132 4.547 1.00 0.00 H new ATOM 202 N LYS A 14 2.367 0.101 -0.518 1.00 0.00 N ATOM 203 CA LYS A 14 3.221 -0.147 -1.662 1.00 0.00 C ATOM 204 C LYS A 14 4.392 0.823 -1.676 1.00 0.00 C ATOM 205 O LYS A 14 5.531 0.419 -1.893 1.00 0.00 O ATOM 206 CB LYS A 14 2.423 -0.031 -2.962 1.00 0.00 C ATOM 207 CG LYS A 14 2.716 -1.137 -3.968 1.00 0.00 C ATOM 208 CD LYS A 14 1.973 -2.431 -3.636 1.00 0.00 C ATOM 209 CE LYS A 14 2.454 -3.062 -2.335 1.00 0.00 C ATOM 210 NZ LYS A 14 3.898 -3.429 -2.395 1.00 0.00 N ATOM 0 H LYS A 14 1.428 0.422 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 14 3.612 -1.161 -1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.359 -0.041 -2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.638 0.933 -3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.432 -0.803 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.788 -1.331 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.905 -2.225 -3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.105 -3.142 -4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.290 -2.366 -1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.862 -3.952 -2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.999 -4.459 -2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.295 -3.128 -3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.409 -2.956 -1.622 1.00 0.00 H new ATOM 224 N GLU A 15 4.097 2.093 -1.443 1.00 0.00 N ATOM 225 CA GLU A 15 5.118 3.134 -1.429 1.00 0.00 C ATOM 226 C GLU A 15 6.001 3.035 -0.186 1.00 0.00 C ATOM 227 O GLU A 15 7.229 3.076 -0.279 1.00 0.00 O ATOM 228 CB GLU A 15 4.455 4.514 -1.502 1.00 0.00 C ATOM 229 CG GLU A 15 4.911 5.354 -2.688 1.00 0.00 C ATOM 230 CD GLU A 15 6.341 5.841 -2.552 1.00 0.00 C ATOM 231 OE1 GLU A 15 6.916 5.726 -1.449 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.905 6.346 -3.544 1.00 0.00 O ATOM 0 H GLU A 15 3.152 2.431 -1.260 1.00 0.00 H new ATOM 0 HA GLU A 15 5.757 2.994 -2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.374 4.385 -1.555 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.667 5.057 -0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.818 4.765 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.249 6.213 -2.794 1.00 0.00 H new ATOM 239 N MET A 16 5.371 2.910 0.976 1.00 0.00 N ATOM 240 CA MET A 16 6.100 2.824 2.242 1.00 0.00 C ATOM 241 C MET A 16 7.070 1.650 2.262 1.00 0.00 C ATOM 242 O MET A 16 8.245 1.813 2.596 1.00 0.00 O ATOM 243 CB MET A 16 5.129 2.714 3.419 1.00 0.00 C ATOM 244 CG MET A 16 4.316 3.975 3.662 1.00 0.00 C ATOM 245 SD MET A 16 3.201 3.826 5.072 1.00 0.00 S ATOM 246 CE MET A 16 4.364 3.534 6.403 1.00 0.00 C ATOM 0 H MET A 16 4.356 2.866 1.071 1.00 0.00 H new ATOM 0 HA MET A 16 6.680 3.742 2.339 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.448 1.882 3.240 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.692 2.476 4.322 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.994 4.813 3.827 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.736 4.206 2.769 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.887 3.754 7.358 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.681 2.491 6.387 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.233 4.179 6.275 1.00 0.00 H new ATOM 256 N GLN A 17 6.583 0.474 1.904 1.00 0.00 N ATOM 257 CA GLN A 17 7.418 -0.721 1.886 1.00 0.00 C ATOM 258 C GLN A 17 8.493 -0.619 0.809 1.00 0.00 C ATOM 259 O GLN A 17 9.571 -1.190 0.946 1.00 0.00 O ATOM 260 CB GLN A 17 6.564 -1.974 1.689 1.00 0.00 C ATOM 261 CG GLN A 17 5.611 -2.242 2.847 1.00 0.00 C ATOM 262 CD GLN A 17 6.331 -2.605 4.134 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.098 -1.813 4.677 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.089 -3.808 4.631 1.00 0.00 N ATOM 0 H GLN A 17 5.615 0.318 1.622 1.00 0.00 H new ATOM 0 HA GLN A 17 7.918 -0.800 2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.988 -1.872 0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.219 -2.835 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.997 -1.358 3.017 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.935 -3.052 2.574 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.446 -4.438 4.152 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.546 -4.105 5.493 1.00 0.00 H new ATOM 273 N LEU A 18 8.198 0.129 -0.250 1.00 0.00 N ATOM 274 CA LEU A 18 9.149 0.326 -1.339 1.00 0.00 C ATOM 275 C LEU A 18 10.355 1.110 -0.826 1.00 0.00 C ATOM 276 O LEU A 18 11.485 0.872 -1.235 1.00 0.00 O ATOM 277 CB LEU A 18 8.471 1.067 -2.505 1.00 0.00 C ATOM 278 CG LEU A 18 9.105 0.886 -3.895 1.00 0.00 C ATOM 279 CD1 LEU A 18 10.386 1.695 -4.033 1.00 0.00 C ATOM 280 CD2 LEU A 18 9.372 -0.588 -4.170 1.00 0.00 C ATOM 0 H LEU A 18 7.307 0.609 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 18 9.490 -0.643 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.432 0.741 -2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.459 2.132 -2.272 1.00 0.00 H new ATOM 0 HG LEU A 18 8.397 1.259 -4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.807 1.543 -5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.165 2.753 -3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 18 11.105 1.369 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.821 -0.699 -5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.054 -0.981 -3.416 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.433 -1.141 -4.134 1.00 0.00 H new