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 25:sc= 0.104 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.048 USER MOD Single : A 11 MET CE :methyl -141:sc= -0.12 (180deg=-0.727) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= -0.213 (180deg=-0.385) USER MOD Single : A 16 MET CE :methyl -161:sc= -0.158 (180deg=-0.7) USER MOD Single : A 17 GLN : amide:sc= -1.05 K(o=-1.1,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.821 -1.633 -0.979 1.00 0.00 N ATOM 86 CA THR A 7 -6.812 -1.177 -1.919 1.00 0.00 C ATOM 87 C THR A 7 -6.163 0.118 -1.429 1.00 0.00 C ATOM 88 O THR A 7 -4.995 0.380 -1.697 1.00 0.00 O ATOM 89 CB THR A 7 -7.416 -0.955 -3.324 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.058 -2.154 -3.779 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.348 -0.549 -4.330 1.00 0.00 C ATOM 0 HA THR A 7 -6.052 -1.955 -1.986 1.00 0.00 H new ATOM 0 HB THR A 7 -8.145 -0.149 -3.246 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.325 -2.695 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.807 -0.401 -5.308 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.877 0.379 -4.006 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.595 -1.334 -4.398 1.00 0.00 H new ATOM 99 N THR A 8 -6.941 0.926 -0.719 1.00 0.00 N ATOM 100 CA THR A 8 -6.477 2.206 -0.203 1.00 0.00 C ATOM 101 C THR A 8 -5.273 2.052 0.720 1.00 0.00 C ATOM 102 O THR A 8 -4.292 2.783 0.605 1.00 0.00 O ATOM 103 CB THR A 8 -7.616 2.899 0.561 1.00 0.00 C ATOM 104 OG1 THR A 8 -8.875 2.388 0.095 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.568 4.407 0.366 1.00 0.00 C ATOM 0 H THR A 8 -7.910 0.712 -0.485 1.00 0.00 H new ATOM 0 HA THR A 8 -6.169 2.810 -1.057 1.00 0.00 H new ATOM 0 HB THR A 8 -7.500 2.692 1.625 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.605 2.825 0.580 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.385 4.871 0.918 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.617 4.791 0.734 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.667 4.640 -0.694 1.00 0.00 H new ATOM 113 N LEU A 9 -5.351 1.100 1.630 1.00 0.00 N ATOM 114 CA LEU A 9 -4.256 0.870 2.564 1.00 0.00 C ATOM 115 C LEU A 9 -3.088 0.180 1.865 1.00 0.00 C ATOM 116 O LEU A 9 -1.926 0.416 2.191 1.00 0.00 O ATOM 117 CB LEU A 9 -4.717 0.135 3.856 1.00 0.00 C ATOM 118 CG LEU A 9 -5.327 -1.283 3.763 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.551 -1.307 2.873 1.00 0.00 C ATOM 120 CD2 LEU A 9 -4.306 -2.321 3.323 1.00 0.00 C ATOM 0 H LEU A 9 -6.150 0.477 1.745 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.898 1.842 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.854 0.074 4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.452 0.773 4.347 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.644 -1.553 4.770 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.951 -2.320 2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.307 -0.634 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.277 -0.985 1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.782 -3.300 3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.917 -2.055 2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.486 -2.352 4.041 1.00 0.00 H new ATOM 132 N THR A 10 -3.401 -0.640 0.875 1.00 0.00 N ATOM 133 CA THR A 10 -2.381 -1.334 0.105 1.00 0.00 C ATOM 134 C THR A 10 -1.686 -0.353 -0.842 1.00 0.00 C ATOM 135 O THR A 10 -0.590 -0.613 -1.344 1.00 0.00 O ATOM 136 CB THR A 10 -2.999 -2.505 -0.688 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.760 -3.331 0.202 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.926 -3.351 -1.361 1.00 0.00 C ATOM 0 H THR A 10 -4.358 -0.842 0.585 1.00 0.00 H new ATOM 0 HA THR A 10 -1.642 -1.744 0.793 1.00 0.00 H new ATOM 0 HB THR A 10 -3.641 -2.087 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.155 -4.075 -0.299 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.397 -4.166 -1.910 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.354 -2.731 -2.051 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.258 -3.762 -0.604 1.00 0.00 H new ATOM 146 N MET A 11 -2.329 0.792 -1.063 1.00 0.00 N ATOM 147 CA MET A 11 -1.788 1.823 -1.928 1.00 0.00 C ATOM 148 C MET A 11 -0.572 2.448 -1.277 1.00 0.00 C ATOM 149 O MET A 11 0.485 2.566 -1.895 1.00 0.00 O ATOM 150 CB MET A 11 -2.853 2.884 -2.212 1.00 0.00 C ATOM 151 CG MET A 11 -2.378 4.006 -3.122 1.00 0.00 C ATOM 152 SD MET A 11 -3.656 5.243 -3.422 1.00 0.00 S ATOM 153 CE MET A 11 -4.909 4.251 -4.231 1.00 0.00 C ATOM 0 H MET A 11 -3.232 1.024 -0.649 1.00 0.00 H new ATOM 0 HA MET A 11 -1.488 1.377 -2.876 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.719 2.403 -2.667 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.186 3.313 -1.267 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.509 4.488 -2.675 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.055 3.585 -4.074 1.00 0.00 H new ATOM 0 HE1 MET A 11 -5.366 4.828 -5.035 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.451 3.352 -4.644 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.673 3.969 -3.507 1.00 0.00 H new ATOM 163 N PHE A 12 -0.717 2.816 -0.013 1.00 0.00 N ATOM 164 CA PHE A 12 0.389 3.399 0.717 1.00 0.00 C ATOM 165 C PHE A 12 1.410 2.312 1.011 1.00 0.00 C ATOM 166 O PHE A 12 2.611 2.558 1.051 1.00 0.00 O ATOM 167 CB PHE A 12 -0.088 4.110 2.003 1.00 0.00 C ATOM 168 CG PHE A 12 -0.472 3.231 3.178 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.429 2.329 3.734 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.730 3.340 3.748 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.081 1.553 4.820 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.082 2.570 4.841 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.177 1.674 5.376 1.00 0.00 C ATOM 0 H PHE A 12 -1.581 2.721 0.520 1.00 0.00 H new ATOM 0 HA PHE A 12 0.859 4.170 0.106 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.704 4.784 2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.949 4.728 1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.417 2.235 3.309 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.445 4.035 3.333 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.791 0.852 5.234 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.065 2.669 5.277 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.453 1.069 6.227 1.00 0.00 H new ATOM 183 N LEU A 13 0.910 1.097 1.213 1.00 0.00 N ATOM 184 CA LEU A 13 1.758 -0.043 1.504 1.00 0.00 C ATOM 185 C LEU A 13 2.704 -0.279 0.343 1.00 0.00 C ATOM 186 O LEU A 13 3.820 -0.766 0.513 1.00 0.00 O ATOM 187 CB LEU A 13 0.904 -1.288 1.758 1.00 0.00 C ATOM 188 CG LEU A 13 1.670 -2.522 2.243 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.282 -2.267 3.611 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.750 -3.733 2.284 1.00 0.00 C ATOM 0 H LEU A 13 -0.086 0.881 1.179 1.00 0.00 H new ATOM 0 HA LEU A 13 2.340 0.162 2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.142 -1.041 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.382 -1.544 0.836 1.00 0.00 H new ATOM 0 HG LEU A 13 2.478 -2.726 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.822 -3.155 3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.971 -1.425 3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.492 -2.038 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.308 -4.603 2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.078 -3.538 2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.359 -3.927 1.285 1.00 0.00 H new ATOM 202 N LYS A 14 2.247 0.077 -0.847 1.00 0.00 N ATOM 203 CA LYS A 14 3.040 -0.090 -2.038 1.00 0.00 C ATOM 204 C LYS A 14 4.280 0.790 -1.997 1.00 0.00 C ATOM 205 O LYS A 14 5.376 0.330 -2.320 1.00 0.00 O ATOM 206 CB LYS A 14 2.211 0.209 -3.287 1.00 0.00 C ATOM 207 CG LYS A 14 2.648 -0.576 -4.518 1.00 0.00 C ATOM 208 CD LYS A 14 2.224 -2.042 -4.444 1.00 0.00 C ATOM 209 CE LYS A 14 2.934 -2.795 -3.325 1.00 0.00 C ATOM 210 NZ LYS A 14 4.412 -2.811 -3.515 1.00 0.00 N ATOM 0 H LYS A 14 1.326 0.485 -1.006 1.00 0.00 H new ATOM 0 HA LYS A 14 3.364 -1.130 -2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.164 -0.013 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.273 1.275 -3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.219 -0.119 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.732 -0.517 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.146 -2.099 -4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.436 -2.527 -5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.696 -2.331 -2.368 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.562 -3.819 -3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.839 -3.494 -2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.633 -3.087 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.796 -1.863 -3.327 1.00 0.00 H new ATOM 224 N GLU A 15 4.101 2.044 -1.604 1.00 0.00 N ATOM 225 CA GLU A 15 5.214 2.981 -1.532 1.00 0.00 C ATOM 226 C GLU A 15 6.020 2.808 -0.242 1.00 0.00 C ATOM 227 O GLU A 15 7.243 2.926 -0.252 1.00 0.00 O ATOM 228 CB GLU A 15 4.727 4.429 -1.717 1.00 0.00 C ATOM 229 CG GLU A 15 3.701 4.912 -0.705 1.00 0.00 C ATOM 230 CD GLU A 15 4.336 5.651 0.455 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.082 6.624 0.212 1.00 0.00 O ATOM 232 OE2 GLU A 15 4.110 5.259 1.612 1.00 0.00 O ATOM 0 H GLU A 15 3.199 2.435 -1.331 1.00 0.00 H new ATOM 0 HA GLU A 15 5.892 2.755 -2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.591 5.092 -1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.299 4.525 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.986 5.568 -1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.140 4.058 -0.325 1.00 0.00 H new ATOM 239 N MET A 16 5.342 2.526 0.863 1.00 0.00 N ATOM 240 CA MET A 16 6.016 2.341 2.148 1.00 0.00 C ATOM 241 C MET A 16 7.020 1.201 2.098 1.00 0.00 C ATOM 242 O MET A 16 8.148 1.335 2.571 1.00 0.00 O ATOM 243 CB MET A 16 5.004 2.080 3.268 1.00 0.00 C ATOM 244 CG MET A 16 4.430 3.342 3.891 1.00 0.00 C ATOM 245 SD MET A 16 5.684 4.339 4.727 1.00 0.00 S ATOM 246 CE MET A 16 6.221 3.204 6.007 1.00 0.00 C ATOM 0 H MET A 16 4.328 2.420 0.899 1.00 0.00 H new ATOM 0 HA MET A 16 6.553 3.266 2.358 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.186 1.479 2.871 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.485 1.489 4.047 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.953 3.941 3.115 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.653 3.069 4.605 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.727 3.759 6.797 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.355 2.688 6.423 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.908 2.473 5.580 1.00 0.00 H new ATOM 256 N GLN A 17 6.601 0.079 1.538 1.00 0.00 N ATOM 257 CA GLN A 17 7.458 -1.093 1.446 1.00 0.00 C ATOM 258 C GLN A 17 8.665 -0.859 0.541 1.00 0.00 C ATOM 259 O GLN A 17 9.748 -1.367 0.818 1.00 0.00 O ATOM 260 CB GLN A 17 6.656 -2.308 0.978 1.00 0.00 C ATOM 261 CG GLN A 17 5.602 -2.755 1.984 1.00 0.00 C ATOM 262 CD GLN A 17 6.201 -3.232 3.295 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.823 -2.466 4.026 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.016 -4.507 3.601 1.00 0.00 N ATOM 0 H GLN A 17 5.671 -0.046 1.139 1.00 0.00 H new ATOM 0 HA GLN A 17 7.844 -1.290 2.446 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.169 -2.071 0.032 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.340 -3.135 0.786 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.921 -1.927 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.008 -3.559 1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.494 -5.113 2.968 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.396 -4.883 4.470 1.00 0.00 H new ATOM 273 N LEU A 18 8.492 -0.092 -0.532 1.00 0.00 N ATOM 274 CA LEU A 18 9.609 0.174 -1.436 1.00 0.00 C ATOM 275 C LEU A 18 10.614 1.125 -0.787 1.00 0.00 C ATOM 276 O LEU A 18 11.801 1.074 -1.085 1.00 0.00 O ATOM 277 CB LEU A 18 9.134 0.688 -2.813 1.00 0.00 C ATOM 278 CG LEU A 18 8.437 2.055 -2.854 1.00 0.00 C ATOM 279 CD1 LEU A 18 9.449 3.192 -2.907 1.00 0.00 C ATOM 280 CD2 LEU A 18 7.504 2.129 -4.053 1.00 0.00 C ATOM 0 H LEU A 18 7.610 0.348 -0.794 1.00 0.00 H new ATOM 0 HA LEU A 18 10.116 -0.773 -1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.000 0.731 -3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.451 -0.051 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 18 7.856 2.165 -1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.923 4.146 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.085 3.154 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.064 3.090 -3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.014 3.103 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.078 1.992 -4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.750 1.345 -3.976 1.00 0.00 H new