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 150: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 -71:sc= 0.425 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00817 X(o=-0.0082,f=-0.0082) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.087 13.474 3.038 1.00 0.00 N ATOM 127 CA LEU A 10 1.241 12.043 3.325 1.00 0.00 C ATOM 128 C LEU A 10 0.530 11.094 2.351 1.00 0.00 C ATOM 129 O LEU A 10 1.273 10.260 1.838 1.00 0.00 O ATOM 130 CB LEU A 10 1.036 11.804 4.830 1.00 0.00 C ATOM 131 CG LEU A 10 0.774 10.478 5.572 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.551 10.324 6.878 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.711 10.398 5.892 1.00 0.00 C ATOM 0 HA LEU A 10 2.268 11.749 3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.926 12.218 5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.201 12.448 5.104 1.00 0.00 H new ATOM 0 HG LEU A 10 1.111 9.679 4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.308 9.365 7.335 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.621 10.368 6.672 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.279 11.130 7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.920 9.466 6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.993 11.242 6.522 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.285 10.428 4.966 1.00 0.00 H new ATOM 144 N ALA A 11 -0.741 11.256 1.958 1.00 0.00 N ATOM 145 CA ALA A 11 -1.517 10.395 1.053 1.00 0.00 C ATOM 146 C ALA A 11 -1.144 10.269 -0.435 1.00 0.00 C ATOM 147 O ALA A 11 -1.512 9.283 -1.086 1.00 0.00 O ATOM 148 CB ALA A 11 -2.950 10.870 1.178 1.00 0.00 C ATOM 0 H ALA A 11 -1.293 12.048 2.287 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.299 9.381 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.590 10.272 0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.280 10.763 2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.013 11.918 0.884 1.00 0.00 H new ATOM 154 N ILE A 12 -0.144 11.088 -0.772 1.00 0.00 N ATOM 155 CA ILE A 12 0.840 11.039 -1.864 1.00 0.00 C ATOM 156 C ILE A 12 2.175 10.391 -1.451 1.00 0.00 C ATOM 157 O ILE A 12 2.208 9.220 -1.829 1.00 0.00 O ATOM 158 CB ILE A 12 0.756 12.374 -2.668 1.00 0.00 C ATOM 159 CG1 ILE A 12 0.132 12.383 -4.082 1.00 0.00 C ATOM 160 CG2 ILE A 12 1.945 13.319 -2.816 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.368 12.432 -4.265 1.00 0.00 C ATOM 0 H ILE A 12 0.018 11.920 -0.205 1.00 0.00 H new ATOM 0 HA ILE A 12 0.615 10.307 -2.639 1.00 0.00 H new ATOM 0 HB ILE A 12 0.083 12.735 -1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.547 13.241 -4.610 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.488 11.490 -4.595 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.652 14.181 -3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.267 13.655 -1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.766 12.797 -3.308 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.605 12.431 -5.329 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.821 11.561 -3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.761 13.340 -3.807 1.00 0.00 H new ATOM 172 N THR A 13 2.909 10.823 -0.412 1.00 0.00 N ATOM 173 CA THR A 13 4.214 10.343 0.109 1.00 0.00 C ATOM 174 C THR A 13 4.391 8.837 0.390 1.00 0.00 C ATOM 175 O THR A 13 4.958 8.160 -0.470 1.00 0.00 O ATOM 176 CB THR A 13 4.861 11.399 1.055 1.00 0.00 C ATOM 177 OG1 THR A 13 6.230 11.637 0.693 1.00 0.00 O ATOM 178 CG2 THR A 13 4.786 11.639 2.568 1.00 0.00 C ATOM 0 H THR A 13 2.570 11.604 0.150 1.00 0.00 H new ATOM 0 HA THR A 13 4.892 10.296 -0.743 1.00 0.00 H new ATOM 0 HB THR A 13 3.998 12.026 0.830 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.473 12.559 0.920 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.401 12.500 2.831 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.752 11.830 2.855 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.152 10.758 3.095 1.00 0.00 H new ATOM 186 N PHE A 14 3.553 8.388 1.325 1.00 0.00 N ATOM 187 CA PHE A 14 2.915 7.141 1.782 1.00 0.00 C ATOM 188 C PHE A 14 2.134 6.231 0.835 1.00 0.00 C ATOM 189 O PHE A 14 2.263 5.012 0.985 1.00 0.00 O ATOM 190 CB PHE A 14 2.298 7.468 3.158 1.00 0.00 C ATOM 191 CG PHE A 14 0.937 7.013 3.635 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.189 7.550 3.029 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.758 5.946 4.509 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.411 6.906 3.130 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.473 5.318 4.640 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.559 5.771 3.910 1.00 0.00 C ATOM 0 H PHE A 14 3.213 9.111 1.959 1.00 0.00 H new ATOM 0 HA PHE A 14 3.697 6.384 1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.010 7.104 3.898 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.291 8.556 3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.113 8.474 2.476 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.594 5.599 5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.263 7.295 2.592 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.583 4.478 5.310 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.504 5.249 3.948 1.00 0.00 H new ATOM 205 N GLY A 15 1.647 6.863 -0.233 1.00 0.00 N ATOM 206 CA GLY A 15 0.596 6.456 -1.154 1.00 0.00 C ATOM 207 C GLY A 15 1.052 5.869 -2.480 1.00 0.00 C ATOM 208 O GLY A 15 0.360 4.901 -2.804 1.00 0.00 O ATOM 0 H GLY A 15 2.024 7.773 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.032 5.720 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.032 7.323 -1.361 1.00 0.00 H new ATOM 212 N ILE A 16 2.180 6.314 -3.073 1.00 0.00 N ATOM 213 CA ILE A 16 3.103 5.560 -3.903 1.00 0.00 C ATOM 214 C ILE A 16 3.794 4.332 -3.265 1.00 0.00 C ATOM 215 O ILE A 16 3.868 3.320 -3.975 1.00 0.00 O ATOM 216 CB ILE A 16 3.976 6.399 -4.876 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.844 7.634 -4.591 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.594 6.391 -6.352 1.00 0.00 C ATOM 219 CD1 ILE A 16 4.194 8.920 -4.178 1.00 0.00 C ATOM 0 H ILE A 16 2.478 7.284 -2.967 1.00 0.00 H new ATOM 0 HA ILE A 16 2.403 5.062 -4.574 1.00 0.00 H new ATOM 0 HB ILE A 16 4.667 5.677 -4.440 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.552 7.361 -3.808 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.426 7.837 -5.490 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.289 7.018 -6.911 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.638 5.371 -6.734 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.582 6.778 -6.468 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.959 9.680 -4.020 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.511 9.250 -4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.639 8.766 -3.253 1.00 0.00 H new ATOM 230 N VAL A 17 4.048 4.334 -1.932 1.00 0.00 N ATOM 231 CA VAL A 17 4.423 3.241 -1.026 1.00 0.00 C ATOM 232 C VAL A 17 3.275 2.289 -0.628 1.00 0.00 C ATOM 233 O VAL A 17 3.583 1.092 -0.648 1.00 0.00 O ATOM 234 CB VAL A 17 5.331 3.627 0.179 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.700 2.966 0.160 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.850 5.050 0.241 1.00 0.00 C ATOM 0 H VAL A 17 3.985 5.211 -1.415 1.00 0.00 H new ATOM 0 HA VAL A 17 5.074 2.654 -1.674 1.00 0.00 H new ATOM 0 HB VAL A 17 4.631 3.355 0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.271 3.286 1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.581 1.883 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.231 3.255 -0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.467 5.174 1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.448 5.258 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.009 5.742 0.283 1.00 0.00 H new ATOM 246 N MET A 18 2.000 2.726 -0.482 1.00 0.00 N ATOM 247 CA MET A 18 0.768 1.924 -0.462 1.00 0.00 C ATOM 248 C MET A 18 0.310 1.305 -1.792 1.00 0.00 C ATOM 249 O MET A 18 0.248 0.076 -1.759 1.00 0.00 O ATOM 250 CB MET A 18 -0.376 2.597 0.306 1.00 0.00 C ATOM 251 CG MET A 18 -0.836 1.966 1.620 1.00 0.00 C ATOM 252 SD MET A 18 -2.435 2.571 2.204 1.00 0.00 S ATOM 253 CE MET A 18 -3.119 1.147 3.051 1.00 0.00 C ATOM 0 H MET A 18 1.800 3.720 -0.368 1.00 0.00 H new ATOM 0 HA MET A 18 1.078 1.048 0.108 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.076 3.623 0.517 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.238 2.647 -0.359 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.893 0.885 1.492 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.085 2.157 2.386 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.101 1.399 3.452 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.215 0.318 2.350 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.457 0.857 3.867 1.00 0.00 H new ATOM 261 N MET A 19 0.422 1.986 -2.944 1.00 0.00 N ATOM 262 CA MET A 19 0.198 1.515 -4.309 1.00 0.00 C ATOM 263 C MET A 19 1.136 0.426 -4.835 1.00 0.00 C ATOM 264 O MET A 19 0.537 -0.495 -5.397 1.00 0.00 O ATOM 265 CB MET A 19 0.201 2.734 -5.271 1.00 0.00 C ATOM 266 CG MET A 19 -0.971 3.694 -5.462 1.00 0.00 C ATOM 267 SD MET A 19 -2.098 3.490 -6.855 1.00 0.00 S ATOM 268 CE MET A 19 -3.290 4.755 -6.409 1.00 0.00 C ATOM 0 H MET A 19 0.697 2.968 -2.936 1.00 0.00 H new ATOM 0 HA MET A 19 -0.770 1.016 -4.272 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.049 3.350 -4.973 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.428 2.336 -6.260 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.571 3.655 -4.553 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.557 4.700 -5.527 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.082 4.789 -7.158 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.721 4.522 -5.435 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.792 5.724 -6.363 1.00 0.00 H new ATOM 276 N THR A 20 2.304 0.271 -4.192 1.00 0.00 N ATOM 277 CA THR A 20 3.266 -0.820 -4.333 1.00 0.00 C ATOM 278 C THR A 20 3.070 -2.032 -3.412 1.00 0.00 C ATOM 279 O THR A 20 3.061 -3.112 -4.003 1.00 0.00 O ATOM 280 CB THR A 20 4.741 -0.354 -4.264 1.00 0.00 C ATOM 281 OG1 THR A 20 5.063 0.633 -3.271 1.00 0.00 O ATOM 282 CG2 THR A 20 5.377 0.088 -5.583 1.00 0.00 C ATOM 0 H THR A 20 2.619 0.960 -3.510 1.00 0.00 H new ATOM 0 HA THR A 20 3.040 -1.170 -5.340 1.00 0.00 H new ATOM 0 HB THR A 20 5.181 -1.304 -3.960 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.679 1.496 -3.531 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.409 0.391 -5.406 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.359 -0.740 -6.291 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.817 0.929 -5.993 1.00 0.00 H new ATOM 290 N LEU A 21 2.619 -1.863 -2.162 1.00 0.00 N ATOM 291 CA LEU A 21 2.226 -2.845 -1.148 1.00 0.00 C ATOM 292 C LEU A 21 0.811 -3.447 -1.323 1.00 0.00 C ATOM 293 O LEU A 21 0.722 -4.644 -1.039 1.00 0.00 O ATOM 294 CB LEU A 21 2.497 -2.372 0.292 1.00 0.00 C ATOM 295 CG LEU A 21 3.832 -2.476 1.042 1.00 0.00 C ATOM 296 CD1 LEU A 21 5.044 -1.717 0.533 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.635 -2.158 2.516 1.00 0.00 C ATOM 0 H LEU A 21 2.508 -0.918 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 21 2.896 -3.684 -1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.232 -1.315 0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.769 -2.893 0.914 1.00 0.00 H new ATOM 0 HG LEU A 21 4.101 -3.514 0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.895 -1.909 1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.282 -2.047 -0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.827 -0.649 0.525 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.590 -2.236 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.246 -1.145 2.621 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.928 -2.865 2.949 1.00 0.00 H new ATOM 308 N ILE A 22 -0.158 -2.769 -1.982 1.00 0.00 N ATOM 309 CA ILE A 22 -1.462 -3.204 -2.524 1.00 0.00 C ATOM 310 C ILE A 22 -1.464 -4.161 -3.724 1.00 0.00 C ATOM 311 O ILE A 22 -2.168 -5.173 -3.667 1.00 0.00 O ATOM 312 CB ILE A 22 -2.574 -2.138 -2.556 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.016 -2.547 -2.830 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.383 -0.818 -3.246 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.953 -2.878 -1.696 1.00 0.00 C ATOM 0 H ILE A 22 -0.023 -1.775 -2.169 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.757 -3.875 -1.718 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.406 -1.998 -1.488 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.475 -1.739 -3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.983 -3.419 -3.483 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.289 -0.221 -3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.547 -0.287 -2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.174 -0.987 -4.302 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.931 -3.145 -2.098 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.553 -3.717 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.053 -2.012 -1.042 1.00 0.00 H new ATOM 326 N VAL A 23 -0.678 -3.806 -4.750 1.00 0.00 N ATOM 327 CA VAL A 23 -0.288 -4.445 -6.001 1.00 0.00 C ATOM 328 C VAL A 23 0.704 -5.597 -5.752 1.00 0.00 C ATOM 329 O VAL A 23 0.648 -6.562 -6.521 1.00 0.00 O ATOM 330 CB VAL A 23 0.147 -3.290 -6.934 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.654 -3.817 -8.269 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.971 -2.444 -7.540 1.00 0.00 C ATOM 0 H VAL A 23 -0.224 -2.894 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.091 -4.979 -6.510 1.00 0.00 H new ATOM 0 HB VAL A 23 0.823 -2.754 -6.267 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.952 -2.980 -8.901 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.512 -4.468 -8.101 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.138 -4.381 -8.762 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.539 -1.669 -8.173 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.624 -3.079 -8.138 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.549 -1.979 -6.741 1.00 0.00 H new ATOM 342 N ILE A 24 1.322 -5.588 -4.556 1.00 0.00 N ATOM 343 CA ILE A 24 2.050 -6.674 -3.897 1.00 0.00 C ATOM 344 C ILE A 24 1.294 -7.715 -3.044 1.00 0.00 C ATOM 345 O ILE A 24 1.467 -8.904 -3.328 1.00 0.00 O ATOM 346 CB ILE A 24 3.492 -6.168 -3.599 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.721 -6.488 -4.462 1.00 0.00 C ATOM 348 CG2 ILE A 24 3.988 -6.343 -2.179 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.856 -5.737 -5.760 1.00 0.00 C ATOM 0 H ILE A 24 1.321 -4.745 -3.982 1.00 0.00 H new ATOM 0 HA ILE A 24 2.184 -7.540 -4.545 1.00 0.00 H new ATOM 0 HB ILE A 24 3.180 -5.163 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.613 -6.298 -3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.709 -7.555 -4.687 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.003 -5.953 -2.097 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.335 -5.800 -1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.984 -7.402 -1.920 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.764 -6.056 -6.272 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.992 -5.944 -6.391 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.910 -4.667 -5.558 1.00 0.00 H new ATOM 360 N TYR A 25 0.264 -7.240 -2.326 1.00 0.00 N ATOM 361 CA TYR A 25 -0.899 -7.863 -1.662 1.00 0.00 C ATOM 362 C TYR A 25 -1.892 -8.642 -2.549 1.00 0.00 C ATOM 363 O TYR A 25 -2.047 -9.830 -2.256 1.00 0.00 O ATOM 364 CB TYR A 25 -1.389 -6.935 -0.528 1.00 0.00 C ATOM 365 CG TYR A 25 -0.885 -6.998 0.919 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.450 -7.123 1.311 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.762 -6.630 1.942 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.838 -6.961 2.645 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.383 -6.438 3.264 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.065 -6.614 3.639 1.00 0.00 C ATOM 371 OH TYR A 25 0.250 -6.670 4.984 1.00 0.00 O ATOM 0 H TYR A 25 0.222 -6.233 -2.172 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.593 -8.775 -1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.204 -5.916 -0.869 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.470 -7.063 -0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.199 -7.350 0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.802 -6.485 1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.874 -7.111 2.910 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.119 -6.151 4.000 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.524 -6.384 5.513 1.00 0.00 H new ATOM 380 N HIS A 26 -1.995 -8.245 -3.826 1.00 0.00 N ATOM 381 CA HIS A 26 -2.565 -8.959 -4.974 1.00 0.00 C ATOM 382 C HIS A 26 -1.783 -10.091 -5.658 1.00 0.00 C ATOM 383 O HIS A 26 -2.390 -10.888 -6.384 1.00 0.00 O ATOM 384 CB HIS A 26 -3.039 -7.836 -5.922 1.00 0.00 C ATOM 385 CG HIS A 26 -3.807 -7.925 -7.212 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.147 -8.177 -7.405 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.193 -8.259 -8.357 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.334 -8.671 -8.617 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.156 -8.760 -9.212 1.00 0.00 N ATOM 0 H HIS A 26 -1.647 -7.328 -4.106 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.362 -9.603 -4.601 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.636 -7.178 -5.291 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.130 -7.292 -6.180 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.140 -8.155 -8.571 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.284 -8.953 -9.047 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.987 -9.135 -10.145 1.00 0.00 H new ATOM 397 N ALA A 27 -0.487 -10.168 -5.335 1.00 0.00 N ATOM 398 CA ALA A 27 0.457 -11.253 -5.631 1.00 0.00 C ATOM 399 C ALA A 27 0.727 -12.276 -4.513 1.00 0.00 C ATOM 400 O ALA A 27 0.933 -13.435 -4.880 1.00 0.00 O ATOM 401 CB ALA A 27 1.686 -10.562 -6.216 1.00 0.00 C ATOM 0 H ALA A 27 -0.035 -9.413 -4.819 1.00 0.00 H new ATOM 0 HA ALA A 27 0.013 -11.945 -6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.440 -11.309 -6.464 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.403 -10.019 -7.118 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.093 -9.864 -5.485 1.00 0.00 H new ATOM 407 N VAL A 28 0.377 -11.945 -3.259 1.00 0.00 N ATOM 408 CA VAL A 28 0.473 -12.691 -2.000 1.00 0.00 C ATOM 409 C VAL A 28 -0.848 -13.325 -1.520 1.00 0.00 C ATOM 410 O VAL A 28 -0.954 -14.524 -1.795 1.00 0.00 O ATOM 411 CB VAL A 28 1.406 -11.999 -0.962 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.582 -11.176 -1.456 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.034 -11.406 0.392 1.00 0.00 C ATOM 0 H VAL A 28 -0.033 -11.027 -3.087 1.00 0.00 H new ATOM 0 HA VAL A 28 1.022 -13.611 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 28 1.554 -13.055 -0.738 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.124 -10.767 -0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.249 -11.809 -2.040 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.218 -10.360 -2.080 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.926 -10.998 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.302 -10.611 0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.608 -12.184 1.025 1.00 0.00 H new