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 -64:sc= 0.436 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0149 X(o=-0.015,f=-0.0076) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.212 13.438 3.140 1.00 0.00 N ATOM 127 CA LEU A 10 1.304 11.996 3.381 1.00 0.00 C ATOM 128 C LEU A 10 0.572 11.110 2.365 1.00 0.00 C ATOM 129 O LEU A 10 1.331 10.355 1.763 1.00 0.00 O ATOM 130 CB LEU A 10 1.097 11.735 4.881 1.00 0.00 C ATOM 131 CG LEU A 10 0.720 10.408 5.568 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.441 10.147 6.886 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.777 10.388 5.841 1.00 0.00 C ATOM 0 HA LEU A 10 2.311 11.642 3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.028 12.047 5.355 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.329 12.444 5.190 1.00 0.00 H new ATOM 0 HG LEU A 10 1.028 9.625 4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.114 9.192 7.297 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.517 10.118 6.713 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.209 10.944 7.592 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.046 9.450 6.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.039 11.222 6.492 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.320 10.478 4.900 1.00 0.00 H new ATOM 144 N ALA A 11 -0.697 11.311 1.980 1.00 0.00 N ATOM 145 CA ALA A 11 -1.502 10.497 1.056 1.00 0.00 C ATOM 146 C ALA A 11 -1.110 10.334 -0.424 1.00 0.00 C ATOM 147 O ALA A 11 -1.425 9.289 -1.001 1.00 0.00 O ATOM 148 CB ALA A 11 -2.912 11.041 1.143 1.00 0.00 C ATOM 0 H ALA A 11 -1.228 12.107 2.333 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.338 9.477 1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.562 10.475 0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.275 10.950 2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.916 12.091 0.849 1.00 0.00 H new ATOM 154 N ILE A 12 -0.066 11.102 -0.752 1.00 0.00 N ATOM 155 CA ILE A 12 0.884 11.067 -1.874 1.00 0.00 C ATOM 156 C ILE A 12 2.193 10.374 -1.436 1.00 0.00 C ATOM 157 O ILE A 12 2.185 9.189 -1.775 1.00 0.00 O ATOM 158 CB ILE A 12 0.848 12.439 -2.628 1.00 0.00 C ATOM 159 CG1 ILE A 12 -0.080 12.693 -3.839 1.00 0.00 C ATOM 160 CG2 ILE A 12 2.147 13.111 -3.068 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.547 13.012 -3.649 1.00 0.00 C ATOM 0 H ILE A 12 0.168 11.884 -0.141 1.00 0.00 H new ATOM 0 HA ILE A 12 0.623 10.407 -2.701 1.00 0.00 H new ATOM 0 HB ILE A 12 0.425 12.860 -1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.354 13.517 -4.405 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.026 11.808 -4.472 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.918 14.050 -3.573 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.767 13.311 -2.194 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.684 12.453 -3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.017 13.155 -4.622 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.034 12.188 -3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.648 13.924 -3.060 1.00 0.00 H new ATOM 172 N THR A 13 2.996 10.805 -0.442 1.00 0.00 N ATOM 173 CA THR A 13 4.264 10.259 0.095 1.00 0.00 C ATOM 174 C THR A 13 4.374 8.751 0.394 1.00 0.00 C ATOM 175 O THR A 13 4.876 8.052 -0.487 1.00 0.00 O ATOM 176 CB THR A 13 4.912 11.308 1.049 1.00 0.00 C ATOM 177 OG1 THR A 13 6.262 11.577 0.641 1.00 0.00 O ATOM 178 CG2 THR A 13 4.878 11.493 2.572 1.00 0.00 C ATOM 0 H THR A 13 2.740 11.650 0.068 1.00 0.00 H new ATOM 0 HA THR A 13 4.957 10.141 -0.738 1.00 0.00 H new ATOM 0 HB THR A 13 4.041 11.941 0.882 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.552 12.435 1.016 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.473 12.364 2.846 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.848 11.640 2.898 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.289 10.607 3.055 1.00 0.00 H new ATOM 186 N PHE A 14 3.480 8.338 1.292 1.00 0.00 N ATOM 187 CA PHE A 14 2.802 7.108 1.739 1.00 0.00 C ATOM 188 C PHE A 14 2.060 6.176 0.779 1.00 0.00 C ATOM 189 O PHE A 14 2.249 4.964 0.932 1.00 0.00 O ATOM 190 CB PHE A 14 2.173 7.463 3.104 1.00 0.00 C ATOM 191 CG PHE A 14 0.810 7.025 3.584 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.308 7.561 2.967 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.628 5.971 4.473 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.525 6.910 3.056 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.600 5.339 4.597 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.676 5.778 3.843 1.00 0.00 C ATOM 0 H PHE A 14 3.116 9.080 1.890 1.00 0.00 H new ATOM 0 HA PHE A 14 3.550 6.320 1.820 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.879 7.111 3.856 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.169 8.552 3.154 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.230 8.487 2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.459 5.639 5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.372 7.289 2.503 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.717 4.509 5.278 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.617 5.248 3.868 1.00 0.00 H new ATOM 205 N GLY A 15 1.499 6.785 -0.267 1.00 0.00 N ATOM 206 CA GLY A 15 0.484 6.306 -1.196 1.00 0.00 C ATOM 207 C GLY A 15 0.928 5.853 -2.582 1.00 0.00 C ATOM 208 O GLY A 15 0.079 5.179 -3.175 1.00 0.00 O ATOM 0 H GLY A 15 1.781 7.735 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.032 5.471 -0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.250 7.102 -1.326 1.00 0.00 H new ATOM 212 N ILE A 16 2.069 6.332 -3.115 1.00 0.00 N ATOM 213 CA ILE A 16 3.007 5.585 -3.933 1.00 0.00 C ATOM 214 C ILE A 16 3.727 4.376 -3.288 1.00 0.00 C ATOM 215 O ILE A 16 3.800 3.372 -4.011 1.00 0.00 O ATOM 216 CB ILE A 16 3.830 6.424 -4.945 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.591 7.741 -4.699 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.380 6.251 -6.394 1.00 0.00 C ATOM 219 CD1 ILE A 16 3.820 9.008 -4.464 1.00 0.00 C ATOM 0 H ILE A 16 2.363 7.298 -2.972 1.00 0.00 H new ATOM 0 HA ILE A 16 2.317 5.043 -4.580 1.00 0.00 H new ATOM 0 HB ILE A 16 4.709 5.892 -4.582 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.238 7.588 -3.836 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.240 7.908 -5.558 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.001 6.868 -7.044 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.479 5.205 -6.683 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.338 6.557 -6.490 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.515 9.833 -4.310 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.193 9.219 -5.331 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.191 8.893 -3.581 1.00 0.00 H new ATOM 230 N VAL A 17 3.981 4.352 -1.955 1.00 0.00 N ATOM 231 CA VAL A 17 4.394 3.251 -1.073 1.00 0.00 C ATOM 232 C VAL A 17 3.269 2.267 -0.697 1.00 0.00 C ATOM 233 O VAL A 17 3.591 1.072 -0.705 1.00 0.00 O ATOM 234 CB VAL A 17 5.256 3.625 0.169 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.634 2.984 0.185 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.778 5.044 0.257 1.00 0.00 C ATOM 0 H VAL A 17 3.887 5.213 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 17 5.081 2.724 -1.736 1.00 0.00 H new ATOM 0 HB VAL A 17 4.529 3.338 0.929 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.170 3.295 1.082 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.531 1.899 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.191 3.298 -0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.360 5.162 1.171 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.411 5.253 -0.606 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.939 5.740 0.269 1.00 0.00 H new ATOM 246 N MET A 18 2.006 2.710 -0.493 1.00 0.00 N ATOM 247 CA MET A 18 0.761 1.933 -0.444 1.00 0.00 C ATOM 248 C MET A 18 0.251 1.308 -1.748 1.00 0.00 C ATOM 249 O MET A 18 0.077 0.092 -1.660 1.00 0.00 O ATOM 250 CB MET A 18 -0.349 2.673 0.306 1.00 0.00 C ATOM 251 CG MET A 18 -0.546 2.410 1.799 1.00 0.00 C ATOM 252 SD MET A 18 -2.282 2.449 2.291 1.00 0.00 S ATOM 253 CE MET A 18 -2.275 1.911 4.000 1.00 0.00 C ATOM 0 H MET A 18 1.825 3.703 -0.347 1.00 0.00 H new ATOM 0 HA MET A 18 1.065 1.056 0.127 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.172 3.741 0.182 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.290 2.445 -0.194 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.123 1.438 2.051 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.006 3.156 2.371 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.295 1.904 4.384 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.857 0.906 4.063 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.669 2.595 4.594 1.00 0.00 H new ATOM 261 N MET A 19 0.385 1.950 -2.923 1.00 0.00 N ATOM 262 CA MET A 19 0.221 1.400 -4.267 1.00 0.00 C ATOM 263 C MET A 19 1.197 0.316 -4.733 1.00 0.00 C ATOM 264 O MET A 19 0.631 -0.682 -5.184 1.00 0.00 O ATOM 265 CB MET A 19 0.098 2.533 -5.309 1.00 0.00 C ATOM 266 CG MET A 19 -1.263 2.997 -5.812 1.00 0.00 C ATOM 267 SD MET A 19 -1.199 4.227 -7.132 1.00 0.00 S ATOM 268 CE MET A 19 -2.561 5.264 -6.605 1.00 0.00 C ATOM 0 H MET A 19 0.629 2.940 -2.952 1.00 0.00 H new ATOM 0 HA MET A 19 -0.711 0.841 -4.184 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.597 3.407 -4.890 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.673 2.226 -6.183 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.819 2.130 -6.169 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.823 3.412 -4.974 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.680 6.091 -7.305 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.478 4.675 -6.579 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.355 5.658 -5.610 1.00 0.00 H new ATOM 276 N THR A 20 2.392 0.268 -4.132 1.00 0.00 N ATOM 277 CA THR A 20 3.385 -0.803 -4.222 1.00 0.00 C ATOM 278 C THR A 20 3.234 -1.996 -3.264 1.00 0.00 C ATOM 279 O THR A 20 3.401 -3.090 -3.803 1.00 0.00 O ATOM 280 CB THR A 20 4.852 -0.316 -4.205 1.00 0.00 C ATOM 281 OG1 THR A 20 5.171 0.782 -3.335 1.00 0.00 O ATOM 282 CG2 THR A 20 5.451 -0.021 -5.579 1.00 0.00 C ATOM 0 H THR A 20 2.709 1.028 -3.531 1.00 0.00 H new ATOM 0 HA THR A 20 3.140 -1.189 -5.212 1.00 0.00 H new ATOM 0 HB THR A 20 5.316 -1.207 -3.782 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.685 1.582 -3.626 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.482 0.314 -5.462 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.430 -0.925 -6.187 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.869 0.759 -6.070 1.00 0.00 H new ATOM 290 N LEU A 21 2.665 -1.848 -2.058 1.00 0.00 N ATOM 291 CA LEU A 21 2.124 -2.842 -1.108 1.00 0.00 C ATOM 292 C LEU A 21 0.748 -3.453 -1.433 1.00 0.00 C ATOM 293 O LEU A 21 0.771 -4.683 -1.365 1.00 0.00 O ATOM 294 CB LEU A 21 2.245 -2.457 0.380 1.00 0.00 C ATOM 295 CG LEU A 21 3.307 -3.017 1.341 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.202 -2.245 2.645 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.162 -4.460 1.793 1.00 0.00 C ATOM 0 H LEU A 21 2.558 -0.909 -1.674 1.00 0.00 H new ATOM 0 HA LEU A 21 2.823 -3.661 -1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.358 -1.373 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.279 -2.686 0.831 1.00 0.00 H new ATOM 0 HG LEU A 21 4.230 -2.933 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.944 -2.619 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.382 -1.187 2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.205 -2.375 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.981 -4.715 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.212 -4.585 2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.188 -5.118 0.924 1.00 0.00 H new ATOM 308 N ILE A 22 -0.204 -2.779 -2.110 1.00 0.00 N ATOM 309 CA ILE A 22 -1.511 -3.210 -2.645 1.00 0.00 C ATOM 310 C ILE A 22 -1.523 -4.161 -3.851 1.00 0.00 C ATOM 311 O ILE A 22 -2.275 -5.139 -3.838 1.00 0.00 O ATOM 312 CB ILE A 22 -2.625 -2.147 -2.649 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.064 -2.564 -2.922 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.431 -0.823 -3.328 1.00 0.00 C ATOM 315 CD1 ILE A 22 -5.002 -2.909 -1.792 1.00 0.00 C ATOM 0 H ILE A 22 -0.054 -1.792 -2.321 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.800 -3.892 -1.846 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.468 -2.008 -1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.529 -1.756 -3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.025 -3.432 -3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.332 -0.221 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.587 -0.302 -2.875 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.232 -0.983 -4.388 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.977 -3.179 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.598 -3.750 -1.228 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.110 -2.048 -1.133 1.00 0.00 H new ATOM 326 N VAL A 23 -0.681 -3.827 -4.838 1.00 0.00 N ATOM 327 CA VAL A 23 -0.258 -4.480 -6.069 1.00 0.00 C ATOM 328 C VAL A 23 0.734 -5.618 -5.753 1.00 0.00 C ATOM 329 O VAL A 23 0.717 -6.595 -6.509 1.00 0.00 O ATOM 330 CB VAL A 23 0.205 -3.322 -6.985 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.686 -3.848 -8.330 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.848 -2.386 -7.574 1.00 0.00 C ATOM 0 H VAL A 23 -0.202 -2.929 -4.766 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.031 -5.024 -6.612 1.00 0.00 H new ATOM 0 HB VAL A 23 0.891 -2.832 -6.294 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.005 -3.013 -8.954 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.524 -4.528 -8.176 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.127 -4.380 -8.824 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.360 -1.631 -8.191 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.544 -2.960 -8.186 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.393 -1.897 -6.766 1.00 0.00 H new ATOM 342 N ILE A 24 1.344 -5.598 -4.550 1.00 0.00 N ATOM 343 CA ILE A 24 2.080 -6.673 -3.878 1.00 0.00 C ATOM 344 C ILE A 24 1.336 -7.730 -3.036 1.00 0.00 C ATOM 345 O ILE A 24 1.455 -8.915 -3.365 1.00 0.00 O ATOM 346 CB ILE A 24 3.520 -6.173 -3.562 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.763 -6.500 -4.400 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.007 -6.378 -2.143 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.907 -5.776 -5.710 1.00 0.00 C ATOM 0 H ILE A 24 1.329 -4.753 -3.980 1.00 0.00 H new ATOM 0 HA ILE A 24 2.217 -7.523 -4.546 1.00 0.00 H new ATOM 0 HB ILE A 24 3.209 -5.167 -3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.645 -6.288 -3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.765 -7.571 -4.602 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.021 -5.990 -2.047 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.349 -5.850 -1.453 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.002 -7.442 -1.907 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.825 -6.096 -6.204 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.053 -6.005 -6.348 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.948 -4.702 -5.529 1.00 0.00 H new ATOM 360 N TYR A 25 0.352 -7.241 -2.270 1.00 0.00 N ATOM 361 CA TYR A 25 -0.827 -7.828 -1.606 1.00 0.00 C ATOM 362 C TYR A 25 -1.791 -8.609 -2.522 1.00 0.00 C ATOM 363 O TYR A 25 -1.726 -9.820 -2.308 1.00 0.00 O ATOM 364 CB TYR A 25 -1.309 -6.887 -0.478 1.00 0.00 C ATOM 365 CG TYR A 25 -0.818 -6.955 0.975 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.463 -7.301 1.416 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.683 -6.524 1.985 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.800 -7.298 2.775 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.362 -6.509 3.337 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.108 -6.910 3.752 1.00 0.00 C ATOM 371 OH TYR A 25 0.193 -6.939 5.101 1.00 0.00 O ATOM 0 H TYR A 25 0.370 -6.242 -2.066 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.580 -8.727 -1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.102 -5.873 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.393 -6.994 -0.437 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.212 -7.578 0.689 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.665 -6.180 1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.792 -7.605 3.071 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.093 -6.184 4.062 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.580 -6.626 5.616 1.00 0.00 H new ATOM 380 N HIS A 26 -1.979 -8.183 -3.781 1.00 0.00 N ATOM 381 CA HIS A 26 -2.586 -8.879 -4.925 1.00 0.00 C ATOM 382 C HIS A 26 -1.875 -10.066 -5.587 1.00 0.00 C ATOM 383 O HIS A 26 -2.568 -10.918 -6.156 1.00 0.00 O ATOM 384 CB HIS A 26 -3.055 -7.777 -5.898 1.00 0.00 C ATOM 385 CG HIS A 26 -3.803 -7.885 -7.198 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.131 -8.190 -7.402 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.175 -8.176 -8.350 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.280 -8.749 -8.591 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.102 -8.757 -9.191 1.00 0.00 N ATOM 0 H HIS A 26 -1.678 -7.246 -4.050 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.406 -9.471 -4.518 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.666 -7.114 -5.286 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.146 -7.231 -6.150 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.136 -7.989 -8.576 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.203 -9.132 -9.001 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.910 -9.130 -10.121 1.00 0.00 H new ATOM 397 N ALA A 27 -0.566 -10.156 -5.320 1.00 0.00 N ATOM 398 CA ALA A 27 0.375 -11.231 -5.652 1.00 0.00 C ATOM 399 C ALA A 27 0.740 -12.200 -4.514 1.00 0.00 C ATOM 400 O ALA A 27 1.001 -13.360 -4.848 1.00 0.00 O ATOM 401 CB ALA A 27 1.549 -10.503 -6.299 1.00 0.00 C ATOM 0 H ALA A 27 -0.094 -9.404 -4.817 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.081 -11.955 -6.328 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.313 -11.226 -6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.203 -9.971 -7.185 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.971 -9.791 -5.590 1.00 0.00 H new ATOM 407 N VAL A 28 0.436 -11.849 -3.255 1.00 0.00 N ATOM 408 CA VAL A 28 0.544 -12.615 -2.009 1.00 0.00 C ATOM 409 C VAL A 28 -0.793 -13.219 -1.539 1.00 0.00 C ATOM 410 O VAL A 28 -0.864 -14.450 -1.572 1.00 0.00 O ATOM 411 CB VAL A 28 1.506 -11.970 -0.968 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.615 -11.065 -1.473 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.178 -11.413 0.412 1.00 0.00 C ATOM 0 H VAL A 28 0.068 -10.917 -3.068 1.00 0.00 H new ATOM 0 HA VAL A 28 1.091 -13.534 -2.218 1.00 0.00 H new ATOM 0 HB VAL A 28 1.703 -13.026 -0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.196 -10.696 -0.628 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.266 -11.626 -2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.180 -10.222 -2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.088 -11.035 0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.457 -10.602 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.754 -12.203 1.032 1.00 0.00 H new