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 23:sc= 0.194 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 158:sc= -0.163 (180deg=-0.746) USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= 1.07 (180deg=-0.634) USER MOD Single : A 16 MET CE :methyl 137:sc= -0.321 (180deg=-1.15) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -8.032 -0.531 -0.408 1.00 0.00 N ATOM 86 CA THR A 7 -7.214 0.122 -1.410 1.00 0.00 C ATOM 87 C THR A 7 -6.277 1.138 -0.764 1.00 0.00 C ATOM 88 O THR A 7 -5.120 1.266 -1.153 1.00 0.00 O ATOM 89 CB THR A 7 -8.098 0.816 -2.460 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.071 -0.113 -2.949 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.268 1.343 -3.620 1.00 0.00 C ATOM 0 HA THR A 7 -6.613 -0.641 -1.905 1.00 0.00 H new ATOM 0 HB THR A 7 -8.594 1.663 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.211 -0.820 -2.285 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.922 1.828 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.540 2.064 -3.248 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.746 0.515 -4.099 1.00 0.00 H new ATOM 99 N THR A 8 -6.788 1.848 0.232 1.00 0.00 N ATOM 100 CA THR A 8 -6.009 2.854 0.941 1.00 0.00 C ATOM 101 C THR A 8 -4.795 2.238 1.640 1.00 0.00 C ATOM 102 O THR A 8 -3.696 2.793 1.600 1.00 0.00 O ATOM 103 CB THR A 8 -6.886 3.625 1.959 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.082 4.516 2.738 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.636 2.673 2.883 1.00 0.00 C ATOM 0 H THR A 8 -7.745 1.745 0.569 1.00 0.00 H new ATOM 0 HA THR A 8 -5.644 3.561 0.196 1.00 0.00 H new ATOM 0 HB THR A 8 -7.618 4.200 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.650 4.997 3.375 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.241 3.248 3.584 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.283 2.026 2.291 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.921 2.064 3.436 1.00 0.00 H new ATOM 113 N LEU A 9 -4.986 1.083 2.267 1.00 0.00 N ATOM 114 CA LEU A 9 -3.892 0.413 2.958 1.00 0.00 C ATOM 115 C LEU A 9 -2.885 -0.144 1.955 1.00 0.00 C ATOM 116 O LEU A 9 -1.679 -0.043 2.152 1.00 0.00 O ATOM 117 CB LEU A 9 -4.416 -0.670 3.920 1.00 0.00 C ATOM 118 CG LEU A 9 -5.323 -1.750 3.320 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.507 -2.936 2.825 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.350 -2.203 4.347 1.00 0.00 C ATOM 0 H LEU A 9 -5.880 0.595 2.311 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.371 1.148 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.557 -1.163 4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.963 -0.175 4.723 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.845 -1.321 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.175 -3.687 2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.808 -2.602 2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.953 -3.369 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.988 -2.970 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.838 -2.611 5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.961 -1.353 4.650 1.00 0.00 H new ATOM 132 N THR A 10 -3.387 -0.700 0.863 1.00 0.00 N ATOM 133 CA THR A 10 -2.527 -1.238 -0.178 1.00 0.00 C ATOM 134 C THR A 10 -1.758 -0.104 -0.857 1.00 0.00 C ATOM 135 O THR A 10 -0.662 -0.295 -1.387 1.00 0.00 O ATOM 136 CB THR A 10 -3.350 -2.017 -1.226 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.161 -2.998 -0.566 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.446 -2.709 -2.237 1.00 0.00 C ATOM 0 H THR A 10 -4.386 -0.790 0.675 1.00 0.00 H new ATOM 0 HA THR A 10 -1.821 -1.928 0.284 1.00 0.00 H new ATOM 0 HB THR A 10 -3.980 -1.305 -1.760 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.685 -3.491 -1.232 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.056 -3.249 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.842 -1.964 -2.755 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.792 -3.410 -1.720 1.00 0.00 H new ATOM 146 N MET A 11 -2.343 1.087 -0.819 1.00 0.00 N ATOM 147 CA MET A 11 -1.739 2.264 -1.413 1.00 0.00 C ATOM 148 C MET A 11 -0.507 2.679 -0.638 1.00 0.00 C ATOM 149 O MET A 11 0.513 3.027 -1.217 1.00 0.00 O ATOM 150 CB MET A 11 -2.749 3.413 -1.463 1.00 0.00 C ATOM 151 CG MET A 11 -2.200 4.691 -2.075 1.00 0.00 C ATOM 152 SD MET A 11 -3.397 6.037 -2.056 1.00 0.00 S ATOM 153 CE MET A 11 -3.617 6.269 -0.293 1.00 0.00 C ATOM 0 H MET A 11 -3.246 1.260 -0.377 1.00 0.00 H new ATOM 0 HA MET A 11 -1.438 2.020 -2.432 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.620 3.093 -2.035 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.093 3.625 -0.451 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.307 4.996 -1.530 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.895 4.495 -3.103 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.996 7.273 -0.103 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.329 5.535 0.085 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.660 6.141 0.213 1.00 0.00 H new ATOM 163 N PHE A 12 -0.588 2.629 0.668 1.00 0.00 N ATOM 164 CA PHE A 12 0.552 2.994 1.471 1.00 0.00 C ATOM 165 C PHE A 12 1.599 1.889 1.371 1.00 0.00 C ATOM 166 O PHE A 12 2.803 2.144 1.400 1.00 0.00 O ATOM 167 CB PHE A 12 0.126 3.296 2.924 1.00 0.00 C ATOM 168 CG PHE A 12 0.097 2.129 3.886 1.00 0.00 C ATOM 169 CD1 PHE A 12 1.252 1.433 4.195 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.081 1.766 4.513 1.00 0.00 C ATOM 171 CE1 PHE A 12 1.232 0.389 5.100 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.109 0.728 5.425 1.00 0.00 C ATOM 173 CZ PHE A 12 0.049 0.038 5.719 1.00 0.00 C ATOM 0 H PHE A 12 -1.416 2.344 1.191 1.00 0.00 H new ATOM 0 HA PHE A 12 1.000 3.914 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.803 4.050 3.326 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.869 3.741 2.900 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.183 1.710 3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.992 2.301 4.287 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.140 -0.151 5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.037 0.457 5.907 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.030 -0.774 6.431 1.00 0.00 H new ATOM 183 N LEU A 13 1.115 0.657 1.249 1.00 0.00 N ATOM 184 CA LEU A 13 1.979 -0.508 1.147 1.00 0.00 C ATOM 185 C LEU A 13 2.859 -0.465 -0.098 1.00 0.00 C ATOM 186 O LEU A 13 4.062 -0.712 -0.012 1.00 0.00 O ATOM 187 CB LEU A 13 1.138 -1.788 1.141 1.00 0.00 C ATOM 188 CG LEU A 13 0.566 -2.206 2.496 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.423 -3.348 2.327 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.688 -2.615 3.439 1.00 0.00 C ATOM 0 H LEU A 13 0.119 0.441 1.218 1.00 0.00 H new ATOM 0 HA LEU A 13 2.636 -0.501 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.312 -1.656 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.752 -2.603 0.758 1.00 0.00 H new ATOM 0 HG LEU A 13 0.040 -1.354 2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.820 -3.633 3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.241 -3.028 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.082 -4.203 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.266 -2.910 4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.236 -3.454 3.010 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.367 -1.774 3.583 1.00 0.00 H new ATOM 202 N LYS A 14 2.262 -0.166 -1.252 1.00 0.00 N ATOM 203 CA LYS A 14 3.012 -0.127 -2.509 1.00 0.00 C ATOM 204 C LYS A 14 4.166 0.874 -2.472 1.00 0.00 C ATOM 205 O LYS A 14 5.149 0.717 -3.192 1.00 0.00 O ATOM 206 CB LYS A 14 2.083 0.138 -3.715 1.00 0.00 C ATOM 207 CG LYS A 14 1.208 1.388 -3.626 1.00 0.00 C ATOM 208 CD LYS A 14 1.969 2.674 -3.935 1.00 0.00 C ATOM 209 CE LYS A 14 1.041 3.882 -3.910 1.00 0.00 C ATOM 210 NZ LYS A 14 1.779 5.163 -3.739 1.00 0.00 N ATOM 0 H LYS A 14 1.270 0.051 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 14 3.454 -1.115 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.698 0.212 -4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.433 -0.727 -3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.374 1.291 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.783 1.456 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.768 2.811 -3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.441 2.594 -4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.469 3.917 -4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.323 3.768 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.334 5.901 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.752 5.448 -2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.767 5.037 -4.037 1.00 0.00 H new ATOM 224 N GLU A 15 4.053 1.904 -1.647 1.00 0.00 N ATOM 225 CA GLU A 15 5.109 2.900 -1.568 1.00 0.00 C ATOM 226 C GLU A 15 6.050 2.661 -0.395 1.00 0.00 C ATOM 227 O GLU A 15 7.250 2.882 -0.519 1.00 0.00 O ATOM 228 CB GLU A 15 4.534 4.311 -1.523 1.00 0.00 C ATOM 229 CG GLU A 15 3.389 4.496 -0.552 1.00 0.00 C ATOM 230 CD GLU A 15 2.833 5.895 -0.621 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.479 6.813 -0.079 1.00 0.00 O ATOM 232 OE2 GLU A 15 1.788 6.083 -1.275 1.00 0.00 O ATOM 0 H GLU A 15 3.256 2.070 -1.033 1.00 0.00 H new ATOM 0 HA GLU A 15 5.701 2.798 -2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.332 5.006 -1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.193 4.582 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.600 3.778 -0.775 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.732 4.288 0.462 1.00 0.00 H new ATOM 239 N MET A 16 5.524 2.220 0.739 1.00 0.00 N ATOM 240 CA MET A 16 6.366 1.975 1.908 1.00 0.00 C ATOM 241 C MET A 16 7.440 0.938 1.610 1.00 0.00 C ATOM 242 O MET A 16 8.557 1.035 2.112 1.00 0.00 O ATOM 243 CB MET A 16 5.541 1.543 3.122 1.00 0.00 C ATOM 244 CG MET A 16 4.862 2.704 3.833 1.00 0.00 C ATOM 245 SD MET A 16 4.216 2.251 5.454 1.00 0.00 S ATOM 246 CE MET A 16 5.717 1.760 6.302 1.00 0.00 C ATOM 0 H MET A 16 4.532 2.026 0.877 1.00 0.00 H new ATOM 0 HA MET A 16 6.853 2.920 2.148 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.782 0.829 2.801 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.190 1.024 3.827 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.575 3.521 3.947 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.046 3.076 3.213 1.00 0.00 H new ATOM 0 HE1 MET A 16 5.714 2.167 7.313 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.769 0.672 6.349 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.582 2.141 5.760 1.00 0.00 H new ATOM 256 N GLN A 17 7.103 -0.048 0.788 1.00 0.00 N ATOM 257 CA GLN A 17 8.052 -1.093 0.428 1.00 0.00 C ATOM 258 C GLN A 17 9.238 -0.519 -0.346 1.00 0.00 C ATOM 259 O GLN A 17 10.387 -0.839 -0.059 1.00 0.00 O ATOM 260 CB GLN A 17 7.366 -2.190 -0.386 1.00 0.00 C ATOM 261 CG GLN A 17 6.223 -2.867 0.354 1.00 0.00 C ATOM 262 CD GLN A 17 5.631 -4.026 -0.421 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.130 -3.858 -1.529 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.682 -5.215 0.159 1.00 0.00 N ATOM 0 H GLN A 17 6.183 -0.146 0.359 1.00 0.00 H new ATOM 0 HA GLN A 17 8.430 -1.531 1.352 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.985 -1.760 -1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.105 -2.942 -0.664 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.582 -3.226 1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.442 -2.134 0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.107 -5.315 1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.297 -6.031 -0.316 1.00 0.00 H new ATOM 273 N LEU A 18 8.964 0.336 -1.319 1.00 0.00 N ATOM 274 CA LEU A 18 10.036 0.940 -2.105 1.00 0.00 C ATOM 275 C LEU A 18 10.796 1.974 -1.273 1.00 0.00 C ATOM 276 O LEU A 18 11.961 2.263 -1.539 1.00 0.00 O ATOM 277 CB LEU A 18 9.497 1.548 -3.415 1.00 0.00 C ATOM 278 CG LEU A 18 8.444 2.655 -3.283 1.00 0.00 C ATOM 279 CD1 LEU A 18 9.097 4.019 -3.107 1.00 0.00 C ATOM 280 CD2 LEU A 18 7.528 2.660 -4.496 1.00 0.00 C ATOM 0 H LEU A 18 8.023 0.626 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 18 10.738 0.154 -2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.341 1.948 -3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.070 0.743 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 18 7.850 2.450 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.325 4.783 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.711 4.015 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.723 4.237 -3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.786 3.451 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.117 2.835 -5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.023 1.697 -4.575 1.00 0.00 H new