USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 151 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 13 THR OG1 : rot -170:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -66:sc= 0.364 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00415 X(o=-0.0041,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.029 13.473 3.121 1.00 0.00 N ATOM 127 CA LEU A 10 1.240 12.034 3.334 1.00 0.00 C ATOM 128 C LEU A 10 0.548 11.090 2.344 1.00 0.00 C ATOM 129 O LEU A 10 1.294 10.263 1.822 1.00 0.00 O ATOM 130 CB LEU A 10 1.114 11.729 4.836 1.00 0.00 C ATOM 131 CG LEU A 10 0.749 10.411 5.548 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.575 10.159 6.806 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.729 10.374 5.908 1.00 0.00 C ATOM 0 HA LEU A 10 2.263 11.785 3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.080 12.010 5.256 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.385 12.451 5.203 1.00 0.00 H new ATOM 0 HG LEU A 10 0.979 9.619 4.835 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.269 9.216 7.259 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.632 10.109 6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.415 10.971 7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.958 9.433 6.409 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.962 11.205 6.573 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.327 10.457 5.000 1.00 0.00 H new ATOM 144 N ALA A 11 -0.730 11.249 1.980 1.00 0.00 N ATOM 145 CA ALA A 11 -1.502 10.402 1.062 1.00 0.00 C ATOM 146 C ALA A 11 -1.164 10.376 -0.439 1.00 0.00 C ATOM 147 O ALA A 11 -1.506 9.406 -1.124 1.00 0.00 O ATOM 148 CB ALA A 11 -2.948 10.812 1.244 1.00 0.00 C ATOM 0 H ALA A 11 -1.289 12.022 2.342 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.244 9.381 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.581 10.217 0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.245 10.647 2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.061 11.868 0.998 1.00 0.00 H new ATOM 154 N ILE A 12 -0.183 11.222 -0.768 1.00 0.00 N ATOM 155 CA ILE A 12 0.854 11.080 -1.806 1.00 0.00 C ATOM 156 C ILE A 12 2.148 10.376 -1.372 1.00 0.00 C ATOM 157 O ILE A 12 2.102 9.193 -1.703 1.00 0.00 O ATOM 158 CB ILE A 12 0.878 12.319 -2.746 1.00 0.00 C ATOM 159 CG1 ILE A 12 0.400 12.247 -4.217 1.00 0.00 C ATOM 160 CG2 ILE A 12 1.968 13.385 -2.666 1.00 0.00 C ATOM 161 CD1 ILE A 12 0.864 11.192 -5.201 1.00 0.00 C ATOM 0 H ILE A 12 -0.082 12.107 -0.271 1.00 0.00 H new ATOM 0 HA ILE A 12 0.573 10.289 -2.502 1.00 0.00 H new ATOM 0 HB ILE A 12 0.043 12.629 -2.118 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.687 12.176 -4.182 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.642 13.211 -4.665 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.781 14.153 -3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.962 13.837 -1.674 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.940 12.926 -2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.384 11.358 -6.166 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.946 11.254 -5.318 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.596 10.204 -4.828 1.00 0.00 H new ATOM 172 N THR A 13 2.947 10.833 -0.397 1.00 0.00 N ATOM 173 CA THR A 13 4.232 10.308 0.118 1.00 0.00 C ATOM 174 C THR A 13 4.402 8.802 0.404 1.00 0.00 C ATOM 175 O THR A 13 4.978 8.122 -0.448 1.00 0.00 O ATOM 176 CB THR A 13 4.829 11.387 1.066 1.00 0.00 C ATOM 177 OG1 THR A 13 6.139 11.737 0.598 1.00 0.00 O ATOM 178 CG2 THR A 13 4.833 11.555 2.589 1.00 0.00 C ATOM 0 H THR A 13 2.683 11.677 0.112 1.00 0.00 H new ATOM 0 HA THR A 13 4.926 10.175 -0.712 1.00 0.00 H new ATOM 0 HB THR A 13 3.914 11.972 0.966 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.588 12.294 1.268 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.371 12.465 2.853 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.807 11.622 2.950 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.324 10.697 3.048 1.00 0.00 H new ATOM 186 N PHE A 14 3.535 8.362 1.316 1.00 0.00 N ATOM 187 CA PHE A 14 2.892 7.116 1.766 1.00 0.00 C ATOM 188 C PHE A 14 2.133 6.199 0.807 1.00 0.00 C ATOM 189 O PHE A 14 2.416 4.999 0.883 1.00 0.00 O ATOM 190 CB PHE A 14 2.279 7.451 3.143 1.00 0.00 C ATOM 191 CG PHE A 14 0.943 6.974 3.662 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.196 7.507 3.079 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.795 5.880 4.508 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.402 6.837 3.163 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.418 5.215 4.613 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.515 5.669 3.899 1.00 0.00 C ATOM 0 H PHE A 14 3.168 9.091 1.928 1.00 0.00 H new ATOM 0 HA PHE A 14 3.656 6.342 1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.014 7.125 3.879 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.241 8.539 3.191 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.141 8.451 2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.638 5.543 5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.267 7.229 2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.507 4.347 5.249 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.445 5.120 3.916 1.00 0.00 H new ATOM 205 N GLY A 15 1.552 6.824 -0.219 1.00 0.00 N ATOM 206 CA GLY A 15 0.540 6.348 -1.153 1.00 0.00 C ATOM 207 C GLY A 15 1.003 5.844 -2.513 1.00 0.00 C ATOM 208 O GLY A 15 0.216 5.049 -3.038 1.00 0.00 O ATOM 0 H GLY A 15 1.812 7.786 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.010 5.542 -0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.168 7.160 -1.321 1.00 0.00 H new ATOM 212 N ILE A 16 2.143 6.320 -3.051 1.00 0.00 N ATOM 213 CA ILE A 16 3.063 5.600 -3.911 1.00 0.00 C ATOM 214 C ILE A 16 3.771 4.364 -3.305 1.00 0.00 C ATOM 215 O ILE A 16 3.850 3.383 -4.058 1.00 0.00 O ATOM 216 CB ILE A 16 3.906 6.468 -4.882 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.753 7.716 -4.576 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.478 6.494 -6.345 1.00 0.00 C ATOM 219 CD1 ILE A 16 4.076 8.974 -4.122 1.00 0.00 C ATOM 0 H ILE A 16 2.452 7.277 -2.878 1.00 0.00 H new ATOM 0 HA ILE A 16 2.367 5.111 -4.592 1.00 0.00 H new ATOM 0 HB ILE A 16 4.640 5.748 -4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.477 7.440 -3.809 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.318 7.956 -5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.152 7.138 -6.910 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.514 5.484 -6.753 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.461 6.879 -6.420 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.824 9.749 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.375 9.307 -4.888 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.536 8.782 -3.195 1.00 0.00 H new ATOM 230 N VAL A 17 4.060 4.323 -1.978 1.00 0.00 N ATOM 231 CA VAL A 17 4.466 3.216 -1.100 1.00 0.00 C ATOM 232 C VAL A 17 3.334 2.240 -0.717 1.00 0.00 C ATOM 233 O VAL A 17 3.655 1.046 -0.688 1.00 0.00 O ATOM 234 CB VAL A 17 5.325 3.595 0.145 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.697 2.945 0.194 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.819 5.024 0.229 1.00 0.00 C ATOM 0 H VAL A 17 4.003 5.186 -1.437 1.00 0.00 H new ATOM 0 HA VAL A 17 5.144 2.679 -1.764 1.00 0.00 H new ATOM 0 HB VAL A 17 4.600 3.304 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.220 3.267 1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.586 1.861 0.208 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.271 3.240 -0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.402 5.154 1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.444 5.244 -0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.967 5.703 0.243 1.00 0.00 H new ATOM 246 N MET A 18 2.067 2.688 -0.554 1.00 0.00 N ATOM 247 CA MET A 18 0.810 1.937 -0.434 1.00 0.00 C ATOM 248 C MET A 18 0.264 1.344 -1.744 1.00 0.00 C ATOM 249 O MET A 18 0.086 0.128 -1.654 1.00 0.00 O ATOM 250 CB MET A 18 -0.112 2.918 0.298 1.00 0.00 C ATOM 251 CG MET A 18 -1.156 2.554 1.356 1.00 0.00 C ATOM 252 SD MET A 18 -2.758 1.989 0.747 1.00 0.00 S ATOM 253 CE MET A 18 -3.836 3.423 0.797 1.00 0.00 C ATOM 0 H MET A 18 1.890 3.691 -0.498 1.00 0.00 H new ATOM 0 HA MET A 18 0.933 1.006 0.120 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.548 3.643 0.774 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.657 3.448 -0.483 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.739 1.774 1.993 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.320 3.427 1.988 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.827 3.146 0.438 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.910 3.787 1.822 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.427 4.208 0.161 1.00 0.00 H new ATOM 261 N MET A 19 0.424 1.965 -2.928 1.00 0.00 N ATOM 262 CA MET A 19 0.206 1.429 -4.274 1.00 0.00 C ATOM 263 C MET A 19 1.146 0.306 -4.733 1.00 0.00 C ATOM 264 O MET A 19 0.558 -0.687 -5.165 1.00 0.00 O ATOM 265 CB MET A 19 0.115 2.523 -5.366 1.00 0.00 C ATOM 266 CG MET A 19 -1.079 3.435 -5.647 1.00 0.00 C ATOM 267 SD MET A 19 -2.646 2.756 -6.220 1.00 0.00 S ATOM 268 CE MET A 19 -3.413 4.281 -6.772 1.00 0.00 C ATOM 0 H MET A 19 0.735 2.936 -2.964 1.00 0.00 H new ATOM 0 HA MET A 19 -0.769 0.956 -4.155 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.954 3.192 -5.178 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.319 2.012 -6.307 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.285 3.984 -4.728 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.756 4.165 -6.389 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.406 4.067 -7.167 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.497 4.971 -5.932 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.802 4.734 -7.553 1.00 0.00 H new ATOM 276 N THR A 20 2.376 0.254 -4.199 1.00 0.00 N ATOM 277 CA THR A 20 3.362 -0.822 -4.309 1.00 0.00 C ATOM 278 C THR A 20 3.205 -2.027 -3.365 1.00 0.00 C ATOM 279 O THR A 20 3.314 -3.112 -3.936 1.00 0.00 O ATOM 280 CB THR A 20 4.832 -0.340 -4.290 1.00 0.00 C ATOM 281 OG1 THR A 20 5.168 0.722 -3.382 1.00 0.00 O ATOM 282 CG2 THR A 20 5.442 -0.002 -5.650 1.00 0.00 C ATOM 0 H THR A 20 2.731 1.026 -3.635 1.00 0.00 H new ATOM 0 HA THR A 20 3.115 -1.196 -5.303 1.00 0.00 H new ATOM 0 HB THR A 20 5.281 -1.257 -3.908 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.713 1.545 -3.658 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.473 0.324 -5.515 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.421 -0.886 -6.288 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.867 0.797 -6.118 1.00 0.00 H new ATOM 290 N LEU A 21 2.688 -1.887 -2.133 1.00 0.00 N ATOM 291 CA LEU A 21 2.164 -2.871 -1.167 1.00 0.00 C ATOM 292 C LEU A 21 0.767 -3.455 -1.452 1.00 0.00 C ATOM 293 O LEU A 21 0.753 -4.682 -1.347 1.00 0.00 O ATOM 294 CB LEU A 21 2.326 -2.477 0.317 1.00 0.00 C ATOM 295 CG LEU A 21 3.417 -3.024 1.252 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.371 -2.286 2.583 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.354 -4.481 1.682 1.00 0.00 C ATOM 0 H LEU A 21 2.618 -0.950 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 21 2.846 -3.701 -1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.434 -1.392 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.375 -2.709 0.796 1.00 0.00 H new ATOM 0 HG LEU A 21 4.302 -2.891 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.146 -2.677 3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.540 -1.222 2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.394 -2.430 3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.195 -4.703 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.421 -4.663 2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.401 -5.122 0.802 1.00 0.00 H new ATOM 308 N ILE A 22 -0.173 -2.768 -2.132 1.00 0.00 N ATOM 309 CA ILE A 22 -1.490 -3.198 -2.639 1.00 0.00 C ATOM 310 C ILE A 22 -1.503 -4.150 -3.843 1.00 0.00 C ATOM 311 O ILE A 22 -2.205 -5.163 -3.794 1.00 0.00 O ATOM 312 CB ILE A 22 -2.624 -2.156 -2.642 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.059 -2.600 -2.899 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.438 -0.817 -3.294 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.967 -2.965 -1.752 1.00 0.00 C ATOM 0 H ILE A 22 -0.008 -1.789 -2.365 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.767 -3.849 -1.810 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.479 -2.021 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.548 -1.799 -3.454 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.014 -3.465 -3.561 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.351 -0.231 -3.188 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.611 -0.291 -2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.217 -0.955 -4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.944 -3.254 -2.139 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.536 -3.798 -1.197 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.078 -2.107 -1.089 1.00 0.00 H new ATOM 326 N VAL A 23 -0.674 -3.815 -4.841 1.00 0.00 N ATOM 327 CA VAL A 23 -0.284 -4.470 -6.084 1.00 0.00 C ATOM 328 C VAL A 23 0.683 -5.634 -5.790 1.00 0.00 C ATOM 329 O VAL A 23 0.635 -6.608 -6.549 1.00 0.00 O ATOM 330 CB VAL A 23 0.187 -3.313 -7.000 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.700 -3.850 -8.328 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.868 -2.403 -7.624 1.00 0.00 C ATOM 0 H VAL A 23 -0.183 -2.924 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.074 -4.995 -6.622 1.00 0.00 H new ATOM 0 HB VAL A 23 0.852 -2.804 -6.302 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.025 -3.020 -8.955 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.540 -4.521 -8.149 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.098 -4.395 -8.833 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.379 -1.645 -8.236 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.538 -2.996 -8.247 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.442 -1.917 -6.835 1.00 0.00 H new ATOM 342 N ILE A 24 1.304 -5.612 -4.594 1.00 0.00 N ATOM 343 CA ILE A 24 2.044 -6.671 -3.897 1.00 0.00 C ATOM 344 C ILE A 24 1.306 -7.717 -3.036 1.00 0.00 C ATOM 345 O ILE A 24 1.514 -8.913 -3.259 1.00 0.00 O ATOM 346 CB ILE A 24 3.480 -6.151 -3.596 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.725 -6.507 -4.421 1.00 0.00 C ATOM 348 CG2 ILE A 24 3.971 -6.261 -2.170 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.895 -5.817 -5.748 1.00 0.00 C ATOM 0 H ILE A 24 1.296 -4.758 -4.037 1.00 0.00 H new ATOM 0 HA ILE A 24 2.183 -7.543 -4.536 1.00 0.00 H new ATOM 0 HB ILE A 24 3.151 -5.165 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.604 -6.292 -3.814 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.716 -7.582 -4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.983 -5.863 -2.102 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.313 -5.692 -1.514 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.971 -7.307 -1.865 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.814 -6.162 -6.222 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.046 -6.050 -6.390 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.949 -4.739 -5.594 1.00 0.00 H new ATOM 360 N TYR A 25 0.291 -7.238 -2.301 1.00 0.00 N ATOM 361 CA TYR A 25 -0.871 -7.846 -1.623 1.00 0.00 C ATOM 362 C TYR A 25 -1.898 -8.586 -2.509 1.00 0.00 C ATOM 363 O TYR A 25 -2.096 -9.766 -2.206 1.00 0.00 O ATOM 364 CB TYR A 25 -1.321 -6.910 -0.479 1.00 0.00 C ATOM 365 CG TYR A 25 -0.811 -6.981 0.967 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.496 -7.251 1.390 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.673 -6.557 1.982 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.850 -7.200 2.742 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.325 -6.478 3.324 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.044 -6.801 3.725 1.00 0.00 C ATOM 371 OH TYR A 25 0.240 -6.859 5.077 1.00 0.00 O ATOM 0 H TYR A 25 0.264 -6.231 -2.141 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.581 -8.770 -1.122 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.112 -5.896 -0.821 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.405 -7.009 -0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.247 -7.504 0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.677 -6.272 1.704 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.852 -7.480 3.030 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.056 -6.164 4.054 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.529 -6.529 5.587 1.00 0.00 H new ATOM 380 N HIS A 26 -2.020 -8.188 -3.785 1.00 0.00 N ATOM 381 CA HIS A 26 -2.573 -8.900 -4.947 1.00 0.00 C ATOM 382 C HIS A 26 -1.780 -10.027 -5.627 1.00 0.00 C ATOM 383 O HIS A 26 -2.370 -10.810 -6.382 1.00 0.00 O ATOM 384 CB HIS A 26 -3.074 -7.786 -5.893 1.00 0.00 C ATOM 385 CG HIS A 26 -3.829 -7.883 -7.191 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.168 -8.125 -7.401 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.208 -8.227 -8.330 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.345 -8.659 -8.597 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.164 -8.737 -9.187 1.00 0.00 N ATOM 0 H HIS A 26 -1.699 -7.259 -4.057 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.362 -9.556 -4.579 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.696 -7.151 -5.262 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.180 -7.214 -6.139 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.153 -8.124 -8.539 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.288 -8.976 -9.018 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.988 -9.111 -10.119 1.00 0.00 H new ATOM 397 N ALA A 27 -0.491 -10.120 -5.278 1.00 0.00 N ATOM 398 CA ALA A 27 0.444 -11.213 -5.575 1.00 0.00 C ATOM 399 C ALA A 27 0.693 -12.244 -4.460 1.00 0.00 C ATOM 400 O ALA A 27 0.869 -13.405 -4.839 1.00 0.00 O ATOM 401 CB ALA A 27 1.694 -10.552 -6.148 1.00 0.00 C ATOM 0 H ALA A 27 -0.041 -9.379 -4.741 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.011 -11.884 -6.304 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.432 -11.317 -6.390 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.433 -10.001 -7.051 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.112 -9.865 -5.412 1.00 0.00 H new ATOM 407 N VAL A 28 0.372 -11.908 -3.200 1.00 0.00 N ATOM 408 CA VAL A 28 0.485 -12.677 -1.955 1.00 0.00 C ATOM 409 C VAL A 28 -0.820 -13.322 -1.459 1.00 0.00 C ATOM 410 O VAL A 28 -0.861 -14.552 -1.563 1.00 0.00 O ATOM 411 CB VAL A 28 1.423 -12.028 -0.894 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.574 -11.185 -1.408 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.080 -11.448 0.473 1.00 0.00 C ATOM 0 H VAL A 28 -0.017 -10.984 -3.011 1.00 0.00 H new ATOM 0 HA VAL A 28 1.042 -13.575 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 28 1.561 -13.080 -0.645 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.144 -10.795 -0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.223 -11.798 -2.033 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.183 -10.355 -1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.988 -11.077 0.949 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.372 -10.628 0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.635 -12.224 1.096 1.00 0.00 H new