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 160: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 -67:sc= 0.376 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00357 X(o=-0.0036,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.083 13.452 3.061 1.00 0.00 N ATOM 127 CA LEU A 10 1.249 12.023 3.340 1.00 0.00 C ATOM 128 C LEU A 10 0.519 11.073 2.381 1.00 0.00 C ATOM 129 O LEU A 10 1.291 10.335 1.775 1.00 0.00 O ATOM 130 CB LEU A 10 1.105 11.814 4.855 1.00 0.00 C ATOM 131 CG LEU A 10 0.856 10.506 5.633 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.637 10.408 6.941 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.629 10.356 5.925 1.00 0.00 C ATOM 0 HA LEU A 10 2.258 11.698 3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.021 12.223 5.282 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.291 12.475 5.152 1.00 0.00 H new ATOM 0 HG LEU A 10 1.213 9.700 4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.410 9.461 7.431 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.705 10.461 6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.354 11.232 7.596 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.800 9.430 6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.969 11.201 6.523 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.183 10.328 4.987 1.00 0.00 H new ATOM 144 N ALA A 11 -0.760 11.235 2.010 1.00 0.00 N ATOM 145 CA ALA A 11 -1.540 10.400 1.085 1.00 0.00 C ATOM 146 C ALA A 11 -1.135 10.254 -0.393 1.00 0.00 C ATOM 147 O ALA A 11 -1.414 9.204 -0.982 1.00 0.00 O ATOM 148 CB ALA A 11 -2.973 10.882 1.181 1.00 0.00 C ATOM 0 H ALA A 11 -1.316 12.009 2.375 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.345 9.384 1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.600 10.294 0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.328 10.767 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.023 11.933 0.896 1.00 0.00 H new ATOM 154 N ILE A 12 -0.150 11.085 -0.745 1.00 0.00 N ATOM 155 CA ILE A 12 0.816 11.048 -1.857 1.00 0.00 C ATOM 156 C ILE A 12 2.158 10.397 -1.466 1.00 0.00 C ATOM 157 O ILE A 12 2.171 9.213 -1.806 1.00 0.00 O ATOM 158 CB ILE A 12 0.699 12.379 -2.665 1.00 0.00 C ATOM 159 CG1 ILE A 12 -0.001 12.398 -4.044 1.00 0.00 C ATOM 160 CG2 ILE A 12 1.877 13.335 -2.828 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.508 12.455 -4.152 1.00 0.00 C ATOM 0 H ILE A 12 0.014 11.917 -0.179 1.00 0.00 H new ATOM 0 HA ILE A 12 0.593 10.322 -2.639 1.00 0.00 H new ATOM 0 HB ILE A 12 0.045 12.733 -1.868 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.391 13.257 -4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.324 11.506 -4.579 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.569 14.193 -3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.207 13.676 -1.847 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.697 12.820 -3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.798 12.460 -5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.941 11.584 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.873 13.362 -3.671 1.00 0.00 H new ATOM 172 N THR A 13 2.937 10.856 -0.472 1.00 0.00 N ATOM 173 CA THR A 13 4.224 10.358 0.075 1.00 0.00 C ATOM 174 C THR A 13 4.396 8.856 0.381 1.00 0.00 C ATOM 175 O THR A 13 4.999 8.165 -0.442 1.00 0.00 O ATOM 176 CB THR A 13 4.844 11.430 1.020 1.00 0.00 C ATOM 177 OG1 THR A 13 6.180 11.739 0.599 1.00 0.00 O ATOM 178 CG2 THR A 13 4.811 11.635 2.539 1.00 0.00 C ATOM 0 H THR A 13 2.647 11.692 0.036 1.00 0.00 H new ATOM 0 HA THR A 13 4.912 10.262 -0.765 1.00 0.00 H new ATOM 0 HB THR A 13 3.945 12.025 0.861 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.447 12.607 0.968 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.385 12.525 2.799 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.779 11.760 2.867 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.246 10.766 3.033 1.00 0.00 H new ATOM 186 N PHE A 14 3.523 8.410 1.286 1.00 0.00 N ATOM 187 CA PHE A 14 2.895 7.154 1.728 1.00 0.00 C ATOM 188 C PHE A 14 2.157 6.215 0.771 1.00 0.00 C ATOM 189 O PHE A 14 2.362 5.004 0.915 1.00 0.00 O ATOM 190 CB PHE A 14 2.267 7.489 3.098 1.00 0.00 C ATOM 191 CG PHE A 14 0.929 6.990 3.591 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.208 7.485 2.974 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.791 5.898 4.441 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.398 6.784 3.040 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.405 5.200 4.526 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.490 5.605 3.763 1.00 0.00 C ATOM 0 H PHE A 14 3.138 9.135 1.891 1.00 0.00 H new ATOM 0 HA PHE A 14 3.669 6.389 1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.996 7.174 3.845 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.214 8.577 3.143 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.165 8.422 2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.630 5.588 5.046 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.267 7.160 2.521 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.491 4.347 5.182 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.392 5.011 3.733 1.00 0.00 H new ATOM 205 N GLY A 15 1.569 6.809 -0.269 1.00 0.00 N ATOM 206 CA GLY A 15 0.565 6.294 -1.191 1.00 0.00 C ATOM 207 C GLY A 15 1.004 5.846 -2.581 1.00 0.00 C ATOM 208 O GLY A 15 0.124 5.251 -3.212 1.00 0.00 O ATOM 0 H GLY A 15 1.815 7.769 -0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.079 5.446 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.194 7.066 -1.318 1.00 0.00 H new ATOM 212 N ILE A 16 2.151 6.323 -3.099 1.00 0.00 N ATOM 213 CA ILE A 16 3.090 5.576 -3.916 1.00 0.00 C ATOM 214 C ILE A 16 3.779 4.344 -3.282 1.00 0.00 C ATOM 215 O ILE A 16 3.795 3.333 -3.998 1.00 0.00 O ATOM 216 CB ILE A 16 3.952 6.416 -4.894 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.782 7.680 -4.621 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.564 6.348 -6.367 1.00 0.00 C ATOM 219 CD1 ILE A 16 4.083 8.962 -4.272 1.00 0.00 C ATOM 0 H ILE A 16 2.450 7.286 -2.945 1.00 0.00 H new ATOM 0 HA ILE A 16 2.397 5.067 -4.585 1.00 0.00 H new ATOM 0 HB ILE A 16 4.703 5.759 -4.455 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.469 7.450 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.389 7.870 -5.506 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.238 6.975 -6.950 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.635 5.317 -6.715 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.541 6.702 -6.490 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.822 9.748 -4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.419 9.248 -5.088 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.500 8.822 -3.362 1.00 0.00 H new ATOM 230 N VAL A 17 4.045 4.327 -1.951 1.00 0.00 N ATOM 231 CA VAL A 17 4.449 3.230 -1.058 1.00 0.00 C ATOM 232 C VAL A 17 3.329 2.248 -0.656 1.00 0.00 C ATOM 233 O VAL A 17 3.667 1.059 -0.604 1.00 0.00 O ATOM 234 CB VAL A 17 5.309 3.642 0.174 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.675 2.979 0.244 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.838 5.062 0.210 1.00 0.00 C ATOM 0 H VAL A 17 3.969 5.195 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 17 5.115 2.675 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 17 4.572 3.392 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.202 3.325 1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.552 1.897 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.251 3.239 -0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.418 5.211 1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.474 5.235 -0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.003 5.762 0.193 1.00 0.00 H new ATOM 246 N MET A 18 2.054 2.678 -0.498 1.00 0.00 N ATOM 247 CA MET A 18 0.807 1.907 -0.396 1.00 0.00 C ATOM 248 C MET A 18 0.281 1.323 -1.716 1.00 0.00 C ATOM 249 O MET A 18 0.121 0.103 -1.642 1.00 0.00 O ATOM 250 CB MET A 18 -0.146 2.823 0.380 1.00 0.00 C ATOM 251 CG MET A 18 -1.254 2.398 1.347 1.00 0.00 C ATOM 252 SD MET A 18 -2.922 2.118 0.716 1.00 0.00 S ATOM 253 CE MET A 18 -3.114 0.349 0.508 1.00 0.00 C ATOM 0 H MET A 18 1.862 3.678 -0.433 1.00 0.00 H new ATOM 0 HA MET A 18 0.953 0.968 0.138 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.498 3.489 0.954 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.641 3.432 -0.377 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.929 1.478 1.832 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.322 3.161 2.123 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.112 0.134 0.127 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.369 -0.017 -0.198 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.978 -0.147 1.469 1.00 0.00 H new ATOM 261 N MET A 19 0.436 1.964 -2.891 1.00 0.00 N ATOM 262 CA MET A 19 0.225 1.440 -4.242 1.00 0.00 C ATOM 263 C MET A 19 1.164 0.329 -4.720 1.00 0.00 C ATOM 264 O MET A 19 0.568 -0.658 -5.159 1.00 0.00 O ATOM 265 CB MET A 19 0.140 2.567 -5.299 1.00 0.00 C ATOM 266 CG MET A 19 -1.179 3.243 -5.674 1.00 0.00 C ATOM 267 SD MET A 19 -2.382 2.277 -6.611 1.00 0.00 S ATOM 268 CE MET A 19 -2.336 3.006 -8.249 1.00 0.00 C ATOM 0 H MET A 19 0.736 2.939 -2.915 1.00 0.00 H new ATOM 0 HA MET A 19 -0.741 0.944 -4.142 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.812 3.358 -4.967 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.556 2.162 -6.221 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.659 3.574 -4.753 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.945 4.138 -6.251 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.038 2.485 -8.899 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.612 4.059 -8.187 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.329 2.918 -8.658 1.00 0.00 H new ATOM 276 N THR A 20 2.371 0.260 -4.143 1.00 0.00 N ATOM 277 CA THR A 20 3.349 -0.819 -4.256 1.00 0.00 C ATOM 278 C THR A 20 3.169 -2.031 -3.328 1.00 0.00 C ATOM 279 O THR A 20 3.244 -3.105 -3.925 1.00 0.00 O ATOM 280 CB THR A 20 4.818 -0.335 -4.228 1.00 0.00 C ATOM 281 OG1 THR A 20 5.134 0.701 -3.286 1.00 0.00 O ATOM 282 CG2 THR A 20 5.401 0.068 -5.583 1.00 0.00 C ATOM 0 H THR A 20 2.709 1.013 -3.543 1.00 0.00 H new ATOM 0 HA THR A 20 3.117 -1.194 -5.253 1.00 0.00 H new ATOM 0 HB THR A 20 5.294 -1.255 -3.889 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.686 1.531 -3.551 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.434 0.391 -5.453 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.370 -0.785 -6.261 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.815 0.886 -6.003 1.00 0.00 H new ATOM 290 N LEU A 21 2.693 -1.896 -2.080 1.00 0.00 N ATOM 291 CA LEU A 21 2.155 -2.888 -1.127 1.00 0.00 C ATOM 292 C LEU A 21 0.752 -3.456 -1.417 1.00 0.00 C ATOM 293 O LEU A 21 0.724 -4.686 -1.338 1.00 0.00 O ATOM 294 CB LEU A 21 2.317 -2.540 0.368 1.00 0.00 C ATOM 295 CG LEU A 21 3.423 -3.088 1.284 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.344 -2.376 2.628 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.415 -4.569 1.630 1.00 0.00 C ATOM 0 H LEU A 21 2.673 -0.967 -1.658 1.00 0.00 H new ATOM 0 HA LEU A 21 2.840 -3.709 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.399 -1.454 0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.374 -2.810 0.843 1.00 0.00 H new ATOM 0 HG LEU A 21 4.320 -2.915 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.124 -2.756 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.483 -1.305 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.368 -2.557 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.258 -4.795 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.484 -4.818 2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.497 -5.157 0.716 1.00 0.00 H new ATOM 308 N ILE A 22 -0.200 -2.754 -2.065 1.00 0.00 N ATOM 309 CA ILE A 22 -1.514 -3.174 -2.590 1.00 0.00 C ATOM 310 C ILE A 22 -1.530 -4.134 -3.787 1.00 0.00 C ATOM 311 O ILE A 22 -2.251 -5.136 -3.754 1.00 0.00 O ATOM 312 CB ILE A 22 -2.630 -2.113 -2.580 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.073 -2.529 -2.835 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.435 -0.769 -3.219 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.994 -2.850 -1.684 1.00 0.00 C ATOM 0 H ILE A 22 -0.047 -1.763 -2.254 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.813 -3.845 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.465 -1.994 -1.509 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.542 -1.729 -3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.045 -3.408 -3.479 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.341 -0.175 -3.100 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.599 -0.257 -2.742 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.223 -0.898 -4.280 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.976 -3.124 -2.069 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.584 -3.682 -1.111 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.088 -1.976 -1.039 1.00 0.00 H new ATOM 326 N VAL A 23 -0.705 -3.793 -4.786 1.00 0.00 N ATOM 327 CA VAL A 23 -0.306 -4.429 -6.036 1.00 0.00 C ATOM 328 C VAL A 23 0.699 -5.569 -5.768 1.00 0.00 C ATOM 329 O VAL A 23 0.711 -6.511 -6.565 1.00 0.00 O ATOM 330 CB VAL A 23 0.130 -3.254 -6.942 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.632 -3.776 -8.281 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.954 -2.350 -7.526 1.00 0.00 C ATOM 0 H VAL A 23 -0.219 -2.899 -4.710 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.089 -4.972 -6.565 1.00 0.00 H new ATOM 0 HB VAL A 23 0.801 -2.736 -6.257 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.935 -2.937 -8.908 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.485 -4.434 -8.118 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.165 -4.330 -8.777 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.491 -1.575 -8.137 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.630 -2.943 -8.142 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.516 -1.885 -6.716 1.00 0.00 H new ATOM 342 N ILE A 24 1.310 -5.575 -4.566 1.00 0.00 N ATOM 343 CA ILE A 24 2.061 -6.658 -3.927 1.00 0.00 C ATOM 344 C ILE A 24 1.335 -7.707 -3.059 1.00 0.00 C ATOM 345 O ILE A 24 1.472 -8.891 -3.378 1.00 0.00 O ATOM 346 CB ILE A 24 3.512 -6.157 -3.668 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.708 -6.507 -4.562 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.065 -6.355 -2.272 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.826 -5.759 -5.861 1.00 0.00 C ATOM 0 H ILE A 24 1.284 -4.747 -3.971 1.00 0.00 H new ATOM 0 HA ILE A 24 2.176 -7.518 -4.587 1.00 0.00 H new ATOM 0 HB ILE A 24 3.196 -5.146 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.620 -6.339 -3.990 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.664 -7.573 -4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.081 -5.964 -2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.439 -5.826 -1.554 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.074 -7.418 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.712 -6.099 -6.398 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.940 -5.944 -6.469 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.912 -4.691 -5.660 1.00 0.00 H new ATOM 360 N TYR A 25 0.323 -7.235 -2.319 1.00 0.00 N ATOM 361 CA TYR A 25 -0.833 -7.856 -1.641 1.00 0.00 C ATOM 362 C TYR A 25 -1.808 -8.628 -2.557 1.00 0.00 C ATOM 363 O TYR A 25 -1.798 -9.836 -2.321 1.00 0.00 O ATOM 364 CB TYR A 25 -1.298 -6.908 -0.511 1.00 0.00 C ATOM 365 CG TYR A 25 -0.797 -6.993 0.936 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.514 -7.242 1.360 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.675 -6.594 1.948 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.864 -7.190 2.715 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.337 -6.516 3.292 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.052 -6.828 3.693 1.00 0.00 C ATOM 371 OH TYR A 25 0.255 -6.802 5.041 1.00 0.00 O ATOM 0 H TYR A 25 0.291 -6.229 -2.153 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.579 -8.764 -1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.077 -5.896 -0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.383 -6.999 -0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.271 -7.479 0.627 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.683 -6.329 1.665 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.874 -7.438 3.007 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.074 -6.213 4.021 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.533 -6.519 5.551 1.00 0.00 H new ATOM 380 N HIS A 26 -1.980 -8.213 -3.823 1.00 0.00 N ATOM 381 CA HIS A 26 -2.559 -8.908 -4.982 1.00 0.00 C ATOM 382 C HIS A 26 -1.770 -10.021 -5.691 1.00 0.00 C ATOM 383 O HIS A 26 -2.373 -10.818 -6.419 1.00 0.00 O ATOM 384 CB HIS A 26 -3.072 -7.777 -5.897 1.00 0.00 C ATOM 385 CG HIS A 26 -3.911 -7.829 -7.145 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.246 -8.137 -7.283 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.339 -8.115 -8.324 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.463 -8.657 -8.479 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.313 -8.670 -9.131 1.00 0.00 N ATOM 0 H HIS A 26 -1.682 -7.274 -4.087 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.346 -9.568 -4.618 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.624 -7.117 -5.228 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.171 -7.244 -6.199 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.307 -7.943 -8.593 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.412 -9.009 -8.857 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.169 -9.030 -10.074 1.00 0.00 H new ATOM 397 N ALA A 27 -0.485 -10.140 -5.331 1.00 0.00 N ATOM 398 CA ALA A 27 0.428 -11.249 -5.631 1.00 0.00 C ATOM 399 C ALA A 27 0.675 -12.261 -4.498 1.00 0.00 C ATOM 400 O ALA A 27 0.886 -13.428 -4.845 1.00 0.00 O ATOM 401 CB ALA A 27 1.663 -10.577 -6.224 1.00 0.00 C ATOM 0 H ALA A 27 -0.025 -9.412 -4.784 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.020 -11.943 -6.342 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.403 -11.336 -6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.382 -10.027 -7.122 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.087 -9.887 -5.495 1.00 0.00 H new ATOM 407 N VAL A 28 0.335 -11.905 -3.249 1.00 0.00 N ATOM 408 CA VAL A 28 0.438 -12.643 -1.986 1.00 0.00 C ATOM 409 C VAL A 28 -0.881 -13.211 -1.421 1.00 0.00 C ATOM 410 O VAL A 28 -0.996 -14.431 -1.551 1.00 0.00 O ATOM 411 CB VAL A 28 1.479 -12.037 -0.998 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.593 -11.159 -1.538 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.230 -11.537 0.419 1.00 0.00 C ATOM 0 H VAL A 28 -0.066 -10.982 -3.085 1.00 0.00 H new ATOM 0 HA VAL A 28 0.904 -13.595 -2.239 1.00 0.00 H new ATOM 0 HB VAL A 28 1.680 -13.101 -0.875 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.224 -10.824 -0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.194 -11.729 -2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.162 -10.293 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.164 -11.173 0.846 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.501 -10.727 0.396 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.846 -12.353 1.031 1.00 0.00 H new