USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 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 -159:sc= 0 (180deg=-0.293) USER MOD Single : A 20 THR OG1 : rot -63:sc= 0.466 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0141 X(o=-0.014,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.134 13.390 3.177 1.00 0.00 N ATOM 127 CA LEU A 10 1.289 11.957 3.424 1.00 0.00 C ATOM 128 C LEU A 10 0.538 11.048 2.443 1.00 0.00 C ATOM 129 O LEU A 10 1.306 10.314 1.826 1.00 0.00 O ATOM 130 CB LEU A 10 1.108 11.747 4.933 1.00 0.00 C ATOM 131 CG LEU A 10 0.868 10.426 5.686 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.755 10.227 6.911 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.592 10.337 6.098 1.00 0.00 C ATOM 0 HA LEU A 10 2.291 11.605 3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.001 12.175 5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.271 12.388 5.210 1.00 0.00 H new ATOM 0 HG LEU A 10 1.134 9.630 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.519 9.272 7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.802 10.233 6.607 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.579 11.034 7.622 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.763 9.402 6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.838 11.176 6.749 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.223 10.369 5.210 1.00 0.00 H new ATOM 144 N ALA A 11 -0.711 11.280 2.014 1.00 0.00 N ATOM 145 CA ALA A 11 -1.517 10.433 1.125 1.00 0.00 C ATOM 146 C ALA A 11 -1.163 10.322 -0.369 1.00 0.00 C ATOM 147 O ALA A 11 -1.514 9.318 -0.998 1.00 0.00 O ATOM 148 CB ALA A 11 -2.952 10.895 1.276 1.00 0.00 C ATOM 0 H ALA A 11 -1.217 12.119 2.298 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.306 9.417 1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.597 10.295 0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.264 10.779 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.029 11.944 0.990 1.00 0.00 H new ATOM 154 N ILE A 12 -0.158 11.132 -0.716 1.00 0.00 N ATOM 155 CA ILE A 12 0.797 11.084 -1.833 1.00 0.00 C ATOM 156 C ILE A 12 2.143 10.433 -1.461 1.00 0.00 C ATOM 157 O ILE A 12 2.176 9.272 -1.865 1.00 0.00 O ATOM 158 CB ILE A 12 0.698 12.432 -2.614 1.00 0.00 C ATOM 159 CG1 ILE A 12 0.018 12.486 -4.003 1.00 0.00 C ATOM 160 CG2 ILE A 12 1.889 13.381 -2.718 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.483 12.620 -4.143 1.00 0.00 C ATOM 0 H ILE A 12 0.032 11.952 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 12 0.550 10.355 -2.604 1.00 0.00 H new ATOM 0 HB ILE A 12 0.020 12.779 -1.834 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.463 13.323 -4.541 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.306 11.578 -4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.607 14.257 -3.302 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.193 13.694 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.719 12.871 -3.207 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.750 12.639 -5.200 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.970 11.773 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.811 13.545 -3.670 1.00 0.00 H new ATOM 172 N THR A 13 2.904 10.839 -0.430 1.00 0.00 N ATOM 173 CA THR A 13 4.206 10.331 0.065 1.00 0.00 C ATOM 174 C THR A 13 4.386 8.825 0.350 1.00 0.00 C ATOM 175 O THR A 13 5.006 8.140 -0.466 1.00 0.00 O ATOM 176 CB THR A 13 4.852 11.399 0.998 1.00 0.00 C ATOM 177 OG1 THR A 13 6.171 11.714 0.529 1.00 0.00 O ATOM 178 CG2 THR A 13 4.858 11.620 2.517 1.00 0.00 C ATOM 0 H THR A 13 2.590 11.620 0.146 1.00 0.00 H new ATOM 0 HA THR A 13 4.869 10.231 -0.794 1.00 0.00 H new ATOM 0 HB THR A 13 3.936 11.979 0.883 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.387 12.642 0.758 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.446 12.507 2.753 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.836 11.758 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.296 10.752 3.009 1.00 0.00 H new ATOM 186 N PHE A 14 3.552 8.366 1.284 1.00 0.00 N ATOM 187 CA PHE A 14 2.916 7.115 1.728 1.00 0.00 C ATOM 188 C PHE A 14 2.119 6.233 0.767 1.00 0.00 C ATOM 189 O PHE A 14 2.297 5.013 0.864 1.00 0.00 O ATOM 190 CB PHE A 14 2.329 7.466 3.111 1.00 0.00 C ATOM 191 CG PHE A 14 1.009 6.979 3.663 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.148 7.489 3.096 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.889 5.900 4.534 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.365 6.855 3.283 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.328 5.265 4.733 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.461 5.728 4.084 1.00 0.00 C ATOM 0 H PHE A 14 3.216 9.081 1.929 1.00 0.00 H new ATOM 0 HA PHE A 14 3.661 6.321 1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.083 7.161 3.837 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.278 8.554 3.142 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.100 8.390 2.502 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.761 5.550 5.066 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.249 7.243 2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.392 4.412 5.392 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.406 5.218 4.201 1.00 0.00 H new ATOM 205 N GLY A 15 1.565 6.880 -0.260 1.00 0.00 N ATOM 206 CA GLY A 15 0.541 6.429 -1.192 1.00 0.00 C ATOM 207 C GLY A 15 0.996 5.854 -2.525 1.00 0.00 C ATOM 208 O GLY A 15 0.288 4.921 -2.912 1.00 0.00 O ATOM 0 H GLY A 15 1.857 7.833 -0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.059 5.671 -0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.118 7.272 -1.399 1.00 0.00 H new ATOM 212 N ILE A 16 2.122 6.315 -3.101 1.00 0.00 N ATOM 213 CA ILE A 16 3.045 5.565 -3.933 1.00 0.00 C ATOM 214 C ILE A 16 3.740 4.329 -3.317 1.00 0.00 C ATOM 215 O ILE A 16 3.816 3.341 -4.062 1.00 0.00 O ATOM 216 CB ILE A 16 3.902 6.399 -4.921 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.768 7.638 -4.633 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.465 6.338 -6.382 1.00 0.00 C ATOM 219 CD1 ILE A 16 4.111 8.924 -4.231 1.00 0.00 C ATOM 0 H ILE A 16 2.418 7.284 -2.982 1.00 0.00 H new ATOM 0 HA ILE A 16 2.330 5.067 -4.587 1.00 0.00 H new ATOM 0 HB ILE A 16 4.690 5.749 -4.541 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.469 7.369 -3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.358 7.839 -5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.130 6.955 -6.987 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.509 5.307 -6.732 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.444 6.709 -6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.873 9.687 -4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.434 9.249 -5.021 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.548 8.772 -3.310 1.00 0.00 H new ATOM 230 N VAL A 17 3.980 4.292 -1.982 1.00 0.00 N ATOM 231 CA VAL A 17 4.393 3.195 -1.095 1.00 0.00 C ATOM 232 C VAL A 17 3.282 2.195 -0.707 1.00 0.00 C ATOM 233 O VAL A 17 3.627 1.009 -0.764 1.00 0.00 O ATOM 234 CB VAL A 17 5.273 3.594 0.128 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.648 2.945 0.145 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.817 5.009 0.161 1.00 0.00 C ATOM 0 H VAL A 17 3.871 5.149 -1.440 1.00 0.00 H new ATOM 0 HA VAL A 17 5.063 2.650 -1.760 1.00 0.00 H new ATOM 0 HB VAL A 17 4.552 3.336 0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.195 3.275 1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.538 1.861 0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.197 3.233 -0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.410 5.150 1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.444 5.178 -0.715 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.989 5.717 0.157 1.00 0.00 H new ATOM 246 N MET A 18 2.010 2.602 -0.465 1.00 0.00 N ATOM 247 CA MET A 18 0.763 1.820 -0.437 1.00 0.00 C ATOM 248 C MET A 18 0.289 1.228 -1.774 1.00 0.00 C ATOM 249 O MET A 18 0.150 0.004 -1.724 1.00 0.00 O ATOM 250 CB MET A 18 -0.325 2.564 0.352 1.00 0.00 C ATOM 251 CG MET A 18 -1.032 1.850 1.509 1.00 0.00 C ATOM 252 SD MET A 18 -2.367 2.585 2.486 1.00 0.00 S ATOM 253 CE MET A 18 -3.904 2.640 1.562 1.00 0.00 C ATOM 0 H MET A 18 1.822 3.584 -0.266 1.00 0.00 H new ATOM 0 HA MET A 18 1.009 0.907 0.106 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.124 3.472 0.753 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.091 2.874 -0.359 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.431 0.923 1.097 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.252 1.573 2.218 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.684 3.087 2.179 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.766 3.238 0.661 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.198 1.628 1.284 1.00 0.00 H new ATOM 261 N MET A 19 0.448 1.897 -2.932 1.00 0.00 N ATOM 262 CA MET A 19 0.255 1.424 -4.303 1.00 0.00 C ATOM 263 C MET A 19 1.210 0.335 -4.809 1.00 0.00 C ATOM 264 O MET A 19 0.638 -0.626 -5.328 1.00 0.00 O ATOM 265 CB MET A 19 0.169 2.603 -5.310 1.00 0.00 C ATOM 266 CG MET A 19 -1.059 3.478 -5.567 1.00 0.00 C ATOM 267 SD MET A 19 -1.262 4.299 -7.171 1.00 0.00 S ATOM 268 CE MET A 19 -0.315 5.817 -7.313 1.00 0.00 C ATOM 0 H MET A 19 0.743 2.873 -2.923 1.00 0.00 H new ATOM 0 HA MET A 19 -0.705 0.912 -4.246 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.966 3.290 -5.027 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.439 2.183 -6.279 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.940 2.857 -5.406 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.072 4.253 -4.801 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.742 6.440 -8.099 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.346 6.355 -6.366 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.719 5.579 -7.561 1.00 0.00 H new ATOM 276 N THR A 20 2.410 0.243 -4.217 1.00 0.00 N ATOM 277 CA THR A 20 3.389 -0.841 -4.300 1.00 0.00 C ATOM 278 C THR A 20 3.239 -2.025 -3.328 1.00 0.00 C ATOM 279 O THR A 20 3.441 -3.120 -3.850 1.00 0.00 O ATOM 280 CB THR A 20 4.861 -0.365 -4.294 1.00 0.00 C ATOM 281 OG1 THR A 20 5.169 0.745 -3.433 1.00 0.00 O ATOM 282 CG2 THR A 20 5.476 -0.074 -5.664 1.00 0.00 C ATOM 0 H THR A 20 2.746 0.995 -3.615 1.00 0.00 H new ATOM 0 HA THR A 20 3.127 -1.237 -5.281 1.00 0.00 H new ATOM 0 HB THR A 20 5.321 -1.263 -3.881 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.675 1.537 -3.731 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.508 0.252 -5.538 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.453 -0.978 -6.273 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.906 0.712 -6.159 1.00 0.00 H new ATOM 290 N LEU A 21 2.702 -1.894 -2.105 1.00 0.00 N ATOM 291 CA LEU A 21 2.166 -2.897 -1.162 1.00 0.00 C ATOM 292 C LEU A 21 0.773 -3.480 -1.481 1.00 0.00 C ATOM 293 O LEU A 21 0.754 -4.705 -1.363 1.00 0.00 O ATOM 294 CB LEU A 21 2.295 -2.526 0.329 1.00 0.00 C ATOM 295 CG LEU A 21 3.353 -3.082 1.294 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.237 -2.367 2.631 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.320 -4.556 1.656 1.00 0.00 C ATOM 0 H LEU A 21 2.622 -0.962 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 21 2.858 -3.719 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.406 -1.442 0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.330 -2.759 0.779 1.00 0.00 H new ATOM 0 HG LEU A 21 4.268 -2.921 0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.986 -2.759 3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.399 -1.299 2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.242 -2.531 3.046 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.134 -4.780 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.368 -4.793 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.434 -5.155 0.753 1.00 0.00 H new ATOM 308 N ILE A 22 -0.184 -2.798 -2.145 1.00 0.00 N ATOM 309 CA ILE A 22 -1.500 -3.227 -2.665 1.00 0.00 C ATOM 310 C ILE A 22 -1.533 -4.184 -3.865 1.00 0.00 C ATOM 311 O ILE A 22 -2.308 -5.146 -3.853 1.00 0.00 O ATOM 312 CB ILE A 22 -2.616 -2.164 -2.646 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.063 -2.593 -2.856 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.451 -0.845 -3.343 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.942 -2.937 -1.680 1.00 0.00 C ATOM 0 H ILE A 22 -0.033 -1.811 -2.355 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.777 -3.911 -1.863 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.417 -2.005 -1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.559 -1.792 -3.404 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.048 -3.464 -3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.351 -0.246 -3.206 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.596 -0.316 -2.923 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.286 -1.014 -4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.933 -3.217 -2.036 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.505 -3.771 -1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.024 -2.072 -1.022 1.00 0.00 H new ATOM 326 N VAL A 23 -0.690 -3.863 -4.856 1.00 0.00 N ATOM 327 CA VAL A 23 -0.269 -4.522 -6.086 1.00 0.00 C ATOM 328 C VAL A 23 0.744 -5.643 -5.781 1.00 0.00 C ATOM 329 O VAL A 23 0.789 -6.599 -6.563 1.00 0.00 O ATOM 330 CB VAL A 23 0.182 -3.356 -6.996 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.670 -3.874 -8.340 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.906 -2.468 -7.593 1.00 0.00 C ATOM 0 H VAL A 23 -0.205 -2.968 -4.789 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.040 -5.082 -6.616 1.00 0.00 H new ATOM 0 HB VAL A 23 0.862 -2.846 -6.313 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.982 -3.035 -8.962 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.515 -4.545 -8.186 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.136 -4.414 -8.836 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.447 -1.694 -8.208 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.572 -3.073 -8.208 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.477 -2.002 -6.790 1.00 0.00 H new ATOM 342 N ILE A 24 1.334 -5.614 -4.570 1.00 0.00 N ATOM 343 CA ILE A 24 2.056 -6.694 -3.894 1.00 0.00 C ATOM 344 C ILE A 24 1.320 -7.747 -3.038 1.00 0.00 C ATOM 345 O ILE A 24 1.578 -8.941 -3.215 1.00 0.00 O ATOM 346 CB ILE A 24 3.510 -6.212 -3.625 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.728 -6.587 -4.479 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.028 -6.356 -2.211 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.877 -5.904 -5.810 1.00 0.00 C ATOM 0 H ILE A 24 1.313 -4.768 -4.001 1.00 0.00 H new ATOM 0 HA ILE A 24 2.140 -7.573 -4.533 1.00 0.00 H new ATOM 0 HB ILE A 24 3.201 -5.215 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.625 -6.384 -3.894 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.698 -7.662 -4.654 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.051 -5.984 -2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.398 -5.781 -1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.009 -7.407 -1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.779 -6.264 -6.305 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.010 -6.125 -6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.950 -4.827 -5.660 1.00 0.00 H new ATOM 360 N TYR A 25 0.279 -7.285 -2.332 1.00 0.00 N ATOM 361 CA TYR A 25 -0.884 -7.914 -1.674 1.00 0.00 C ATOM 362 C TYR A 25 -1.888 -8.638 -2.597 1.00 0.00 C ATOM 363 O TYR A 25 -2.053 -9.833 -2.336 1.00 0.00 O ATOM 364 CB TYR A 25 -1.350 -6.979 -0.532 1.00 0.00 C ATOM 365 CG TYR A 25 -0.866 -7.072 0.921 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.439 -7.321 1.356 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.741 -6.683 1.938 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.804 -7.223 2.701 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.395 -6.576 3.279 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.104 -6.853 3.684 1.00 0.00 C ATOM 371 OH TYR A 25 0.292 -6.569 4.978 1.00 0.00 O ATOM 0 H TYR A 25 0.225 -6.277 -2.183 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.613 -8.841 -1.169 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.123 -5.965 -0.861 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.436 -7.067 -0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.189 -7.598 0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.759 -6.449 1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.823 -7.442 2.985 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.136 -6.276 4.005 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.492 -6.329 5.515 1.00 0.00 H new ATOM 380 N HIS A 26 -2.052 -8.181 -3.848 1.00 0.00 N ATOM 381 CA HIS A 26 -2.579 -8.878 -5.030 1.00 0.00 C ATOM 382 C HIS A 26 -1.725 -9.910 -5.777 1.00 0.00 C ATOM 383 O HIS A 26 -2.256 -10.695 -6.573 1.00 0.00 O ATOM 384 CB HIS A 26 -3.168 -7.771 -5.931 1.00 0.00 C ATOM 385 CG HIS A 26 -3.977 -7.849 -7.198 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.281 -8.262 -7.358 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.366 -8.075 -8.370 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.435 -8.779 -8.565 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.278 -8.698 -9.199 1.00 0.00 N ATOM 0 H HIS A 26 -1.794 -7.222 -4.079 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.315 -9.593 -4.663 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.784 -7.176 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.307 -7.159 -6.200 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.347 -7.817 -8.620 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.348 -9.195 -8.964 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.090 -9.038 -10.142 1.00 0.00 H new ATOM 397 N ALA A 27 -0.463 -9.978 -5.340 1.00 0.00 N ATOM 398 CA ALA A 27 0.457 -11.105 -5.495 1.00 0.00 C ATOM 399 C ALA A 27 0.488 -12.104 -4.328 1.00 0.00 C ATOM 400 O ALA A 27 -0.059 -13.148 -4.674 1.00 0.00 O ATOM 401 CB ALA A 27 1.764 -10.550 -6.046 1.00 0.00 C ATOM 0 H ALA A 27 -0.033 -9.200 -4.839 1.00 0.00 H new ATOM 0 HA ALA A 27 0.091 -11.817 -6.235 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.478 -11.363 -6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.579 -10.072 -7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.171 -9.817 -5.349 1.00 0.00 H new ATOM 407 N VAL A 28 0.401 -11.699 -3.050 1.00 0.00 N ATOM 408 CA VAL A 28 0.523 -12.513 -1.834 1.00 0.00 C ATOM 409 C VAL A 28 -0.744 -13.195 -1.286 1.00 0.00 C ATOM 410 O VAL A 28 -0.738 -14.427 -1.354 1.00 0.00 O ATOM 411 CB VAL A 28 1.539 -11.957 -0.796 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.714 -11.172 -1.343 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.263 -11.349 0.574 1.00 0.00 C ATOM 0 H VAL A 28 0.230 -10.719 -2.826 1.00 0.00 H new ATOM 0 HA VAL A 28 1.009 -13.414 -2.209 1.00 0.00 H new ATOM 0 HB VAL A 28 1.650 -13.013 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.346 -10.841 -0.519 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.295 -11.806 -2.013 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.348 -10.304 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.205 -11.061 1.041 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.630 -10.469 0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.756 -12.082 1.202 1.00 0.00 H new