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 -65:sc= 0.482 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00686 X(o=-0.0069,f=-0.0069) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.099 13.444 3.076 1.00 0.00 N ATOM 127 CA LEU A 10 1.241 12.000 3.305 1.00 0.00 C ATOM 128 C LEU A 10 0.501 11.075 2.331 1.00 0.00 C ATOM 129 O LEU A 10 1.224 10.236 1.796 1.00 0.00 O ATOM 130 CB LEU A 10 1.118 11.730 4.814 1.00 0.00 C ATOM 131 CG LEU A 10 0.796 10.426 5.574 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.592 10.264 6.866 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.685 10.358 5.905 1.00 0.00 C ATOM 0 HA LEU A 10 2.245 11.689 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.072 12.057 5.227 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.363 12.438 5.156 1.00 0.00 H new ATOM 0 HG LEU A 10 1.082 9.614 4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.316 9.326 7.348 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.658 10.254 6.638 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.372 11.095 7.536 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.896 9.433 6.441 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.958 11.209 6.529 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.265 10.384 4.983 1.00 0.00 H new ATOM 144 N ALA A 11 -0.765 11.290 1.950 1.00 0.00 N ATOM 145 CA ALA A 11 -1.555 10.487 1.007 1.00 0.00 C ATOM 146 C ALA A 11 -1.187 10.449 -0.487 1.00 0.00 C ATOM 147 O ALA A 11 -1.571 9.500 -1.180 1.00 0.00 O ATOM 148 CB ALA A 11 -2.994 10.936 1.148 1.00 0.00 C ATOM 0 H ALA A 11 -1.299 12.079 2.315 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.337 9.461 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.622 10.365 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.328 10.770 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.069 11.997 0.910 1.00 0.00 H new ATOM 154 N ILE A 12 -0.171 11.258 -0.803 1.00 0.00 N ATOM 155 CA ILE A 12 0.857 11.090 -1.845 1.00 0.00 C ATOM 156 C ILE A 12 2.159 10.402 -1.407 1.00 0.00 C ATOM 157 O ILE A 12 2.159 9.232 -1.788 1.00 0.00 O ATOM 158 CB ILE A 12 0.865 12.328 -2.787 1.00 0.00 C ATOM 159 CG1 ILE A 12 0.479 12.253 -4.286 1.00 0.00 C ATOM 160 CG2 ILE A 12 1.891 13.446 -2.649 1.00 0.00 C ATOM 161 CD1 ILE A 12 0.998 11.219 -5.269 1.00 0.00 C ATOM 0 H ILE A 12 -0.031 12.129 -0.291 1.00 0.00 H new ATOM 0 HA ILE A 12 0.586 10.281 -2.523 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.029 12.563 -2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.608 12.171 -4.311 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.735 13.224 -4.710 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.707 14.205 -3.410 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.808 13.896 -1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.893 13.038 -2.779 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.563 11.401 -6.252 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.084 11.291 -5.333 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.720 10.222 -4.929 1.00 0.00 H new ATOM 172 N THR A 13 2.931 10.843 -0.404 1.00 0.00 N ATOM 173 CA THR A 13 4.223 10.327 0.107 1.00 0.00 C ATOM 174 C THR A 13 4.397 8.826 0.412 1.00 0.00 C ATOM 175 O THR A 13 5.000 8.136 -0.412 1.00 0.00 O ATOM 176 CB THR A 13 4.848 11.414 1.031 1.00 0.00 C ATOM 177 OG1 THR A 13 6.160 11.772 0.575 1.00 0.00 O ATOM 178 CG2 THR A 13 4.856 11.620 2.548 1.00 0.00 C ATOM 0 H THR A 13 2.639 11.660 0.133 1.00 0.00 H new ATOM 0 HA THR A 13 4.899 10.190 -0.737 1.00 0.00 H new ATOM 0 HB THR A 13 3.923 11.973 0.889 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.343 12.706 0.807 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.418 12.522 2.790 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.832 11.723 2.907 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.324 10.761 3.029 1.00 0.00 H new ATOM 186 N PHE A 14 3.545 8.374 1.334 1.00 0.00 N ATOM 187 CA PHE A 14 2.898 7.124 1.766 1.00 0.00 C ATOM 188 C PHE A 14 2.141 6.216 0.797 1.00 0.00 C ATOM 189 O PHE A 14 2.386 5.008 0.878 1.00 0.00 O ATOM 190 CB PHE A 14 2.273 7.461 3.137 1.00 0.00 C ATOM 191 CG PHE A 14 0.935 6.975 3.643 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.210 7.493 3.056 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.804 5.878 4.487 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.401 6.798 3.144 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.394 5.188 4.590 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.497 5.622 3.872 1.00 0.00 C ATOM 0 H PHE A 14 3.201 9.091 1.972 1.00 0.00 H new ATOM 0 HA PHE A 14 3.657 6.344 1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.003 7.142 3.881 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.228 8.549 3.181 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.171 8.436 2.532 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.652 5.557 5.074 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.275 7.178 2.636 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.467 4.318 5.226 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.416 5.054 3.879 1.00 0.00 H new ATOM 205 N GLY A 15 1.586 6.842 -0.242 1.00 0.00 N ATOM 206 CA GLY A 15 0.555 6.360 -1.150 1.00 0.00 C ATOM 207 C GLY A 15 0.987 5.870 -2.525 1.00 0.00 C ATOM 208 O GLY A 15 0.104 5.231 -3.107 1.00 0.00 O ATOM 0 H GLY A 15 1.878 7.788 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.029 5.544 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.167 7.164 -1.293 1.00 0.00 H new ATOM 212 N ILE A 16 2.142 6.310 -3.059 1.00 0.00 N ATOM 213 CA ILE A 16 3.061 5.557 -3.895 1.00 0.00 C ATOM 214 C ILE A 16 3.751 4.317 -3.280 1.00 0.00 C ATOM 215 O ILE A 16 3.802 3.325 -4.023 1.00 0.00 O ATOM 216 CB ILE A 16 3.911 6.398 -4.882 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.755 7.656 -4.610 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.469 6.302 -6.340 1.00 0.00 C ATOM 219 CD1 ILE A 16 4.088 8.919 -4.156 1.00 0.00 C ATOM 0 H ILE A 16 2.468 7.264 -2.900 1.00 0.00 H new ATOM 0 HA ILE A 16 2.354 5.051 -4.553 1.00 0.00 H new ATOM 0 HB ILE A 16 4.729 5.799 -4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.498 7.392 -3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.298 7.887 -5.526 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.119 6.921 -6.959 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.532 5.266 -6.672 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.440 6.650 -6.432 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.839 9.697 -4.015 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.368 9.241 -4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.571 8.739 -3.213 1.00 0.00 H new ATOM 230 N VAL A 17 4.025 4.284 -1.950 1.00 0.00 N ATOM 231 CA VAL A 17 4.470 3.190 -1.077 1.00 0.00 C ATOM 232 C VAL A 17 3.371 2.191 -0.661 1.00 0.00 C ATOM 233 O VAL A 17 3.708 1.001 -0.660 1.00 0.00 O ATOM 234 CB VAL A 17 5.336 3.605 0.150 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.714 2.968 0.192 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.845 5.031 0.198 1.00 0.00 C ATOM 0 H VAL A 17 3.922 5.140 -1.405 1.00 0.00 H new ATOM 0 HA VAL A 17 5.141 2.659 -1.752 1.00 0.00 H new ATOM 0 HB VAL A 17 4.611 3.336 0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.247 3.312 1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.612 1.883 0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.273 3.251 -0.700 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.431 5.178 1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.471 5.224 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.000 5.719 0.197 1.00 0.00 H new ATOM 246 N MET A 18 2.117 2.630 -0.402 1.00 0.00 N ATOM 247 CA MET A 18 0.856 1.876 -0.358 1.00 0.00 C ATOM 248 C MET A 18 0.299 1.308 -1.672 1.00 0.00 C ATOM 249 O MET A 18 0.056 0.103 -1.597 1.00 0.00 O ATOM 250 CB MET A 18 -0.164 2.716 0.411 1.00 0.00 C ATOM 251 CG MET A 18 -0.511 2.389 1.866 1.00 0.00 C ATOM 252 SD MET A 18 -1.991 1.440 2.285 1.00 0.00 S ATOM 253 CE MET A 18 -1.634 -0.308 2.115 1.00 0.00 C ATOM 0 H MET A 18 1.955 3.617 -0.200 1.00 0.00 H new ATOM 0 HA MET A 18 1.087 0.944 0.157 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.189 3.747 0.390 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.095 2.686 -0.155 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.340 1.851 2.283 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.580 3.338 2.398 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.523 -0.887 2.366 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.341 -0.521 1.087 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.821 -0.580 2.788 1.00 0.00 H new ATOM 261 N MET A 19 0.497 1.943 -2.840 1.00 0.00 N ATOM 262 CA MET A 19 0.215 1.472 -4.196 1.00 0.00 C ATOM 263 C MET A 19 1.148 0.404 -4.776 1.00 0.00 C ATOM 264 O MET A 19 0.561 -0.555 -5.285 1.00 0.00 O ATOM 265 CB MET A 19 -0.010 2.667 -5.151 1.00 0.00 C ATOM 266 CG MET A 19 -1.413 3.224 -5.374 1.00 0.00 C ATOM 267 SD MET A 19 -1.585 4.776 -6.283 1.00 0.00 S ATOM 268 CE MET A 19 -3.367 4.956 -6.217 1.00 0.00 C ATOM 0 H MET A 19 0.894 2.882 -2.854 1.00 0.00 H new ATOM 0 HA MET A 19 -0.713 0.909 -4.098 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.609 3.488 -4.791 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.381 2.378 -6.127 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.992 2.465 -5.900 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.876 3.358 -4.397 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.660 5.870 -6.734 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.837 4.100 -6.700 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.689 5.008 -5.177 1.00 0.00 H new ATOM 276 N THR A 20 2.366 0.315 -4.226 1.00 0.00 N ATOM 277 CA THR A 20 3.328 -0.784 -4.331 1.00 0.00 C ATOM 278 C THR A 20 3.169 -1.990 -3.388 1.00 0.00 C ATOM 279 O THR A 20 3.325 -3.082 -3.935 1.00 0.00 O ATOM 280 CB THR A 20 4.803 -0.312 -4.324 1.00 0.00 C ATOM 281 OG1 THR A 20 5.173 0.732 -3.408 1.00 0.00 O ATOM 282 CG2 THR A 20 5.428 0.010 -5.681 1.00 0.00 C ATOM 0 H THR A 20 2.731 1.073 -3.650 1.00 0.00 H new ATOM 0 HA THR A 20 3.054 -1.171 -5.312 1.00 0.00 H new ATOM 0 HB THR A 20 5.225 -1.244 -3.948 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.704 1.558 -3.647 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.461 0.328 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.405 -0.878 -6.312 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.864 0.810 -6.161 1.00 0.00 H new ATOM 290 N LEU A 21 2.647 -1.858 -2.159 1.00 0.00 N ATOM 291 CA LEU A 21 2.163 -2.860 -1.186 1.00 0.00 C ATOM 292 C LEU A 21 0.765 -3.458 -1.443 1.00 0.00 C ATOM 293 O LEU A 21 0.740 -4.684 -1.314 1.00 0.00 O ATOM 294 CB LEU A 21 2.343 -2.465 0.294 1.00 0.00 C ATOM 295 CG LEU A 21 3.417 -3.028 1.237 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.310 -2.284 2.560 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.354 -4.481 1.670 1.00 0.00 C ATOM 0 H LEU A 21 2.539 -0.922 -1.769 1.00 0.00 H new ATOM 0 HA LEU A 21 2.855 -3.678 -1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.478 -1.383 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.387 -2.669 0.776 1.00 0.00 H new ATOM 0 HG LEU A 21 4.319 -2.914 0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.062 -2.663 3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.474 -1.219 2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.317 -2.436 2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.191 -4.700 2.333 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.417 -4.663 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.408 -5.125 0.792 1.00 0.00 H new ATOM 308 N ILE A 22 -0.202 -2.778 -2.091 1.00 0.00 N ATOM 309 CA ILE A 22 -1.518 -3.206 -2.610 1.00 0.00 C ATOM 310 C ILE A 22 -1.538 -4.143 -3.826 1.00 0.00 C ATOM 311 O ILE A 22 -2.241 -5.158 -3.785 1.00 0.00 O ATOM 312 CB ILE A 22 -2.622 -2.131 -2.592 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.073 -2.543 -2.804 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.450 -0.808 -3.277 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.963 -2.861 -1.628 1.00 0.00 C ATOM 0 H ILE A 22 -0.060 -1.787 -2.288 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.814 -3.898 -1.822 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.410 -1.981 -1.533 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.555 -1.742 -3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.066 -3.422 -3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.348 -0.206 -3.137 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.594 -0.286 -2.850 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.283 -0.969 -4.342 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.956 -3.132 -1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.540 -3.694 -1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.037 -1.987 -0.981 1.00 0.00 H new ATOM 326 N VAL A 23 -0.686 -3.814 -4.808 1.00 0.00 N ATOM 327 CA VAL A 23 -0.290 -4.459 -6.054 1.00 0.00 C ATOM 328 C VAL A 23 0.703 -5.606 -5.782 1.00 0.00 C ATOM 329 O VAL A 23 0.727 -6.542 -6.586 1.00 0.00 O ATOM 330 CB VAL A 23 0.155 -3.286 -6.962 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.687 -3.788 -8.294 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.933 -2.403 -7.566 1.00 0.00 C ATOM 0 H VAL A 23 -0.177 -2.935 -4.719 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.074 -5.001 -6.583 1.00 0.00 H new ATOM 0 HB VAL A 23 0.815 -2.769 -6.265 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.991 -2.940 -8.907 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.546 -4.437 -8.122 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.093 -4.348 -8.810 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.474 -1.626 -8.177 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.592 -3.010 -8.187 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.512 -1.941 -6.766 1.00 0.00 H new ATOM 342 N ILE A 24 1.306 -5.604 -4.574 1.00 0.00 N ATOM 343 CA ILE A 24 2.057 -6.674 -3.914 1.00 0.00 C ATOM 344 C ILE A 24 1.322 -7.713 -3.041 1.00 0.00 C ATOM 345 O ILE A 24 1.522 -8.910 -3.274 1.00 0.00 O ATOM 346 CB ILE A 24 3.502 -6.157 -3.648 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.734 -6.451 -4.516 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.047 -6.307 -2.245 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.819 -5.738 -5.839 1.00 0.00 C ATOM 0 H ILE A 24 1.271 -4.770 -3.987 1.00 0.00 H new ATOM 0 HA ILE A 24 2.194 -7.546 -4.554 1.00 0.00 H new ATOM 0 HB ILE A 24 3.132 -5.177 -3.949 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.624 -6.202 -3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.768 -7.524 -4.706 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.060 -5.906 -2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.412 -5.761 -1.548 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.063 -7.362 -1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.734 -6.032 -6.353 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.957 -6.004 -6.452 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.827 -4.661 -5.672 1.00 0.00 H new ATOM 360 N TYR A 25 0.294 -7.243 -2.322 1.00 0.00 N ATOM 361 CA TYR A 25 -0.851 -7.870 -1.629 1.00 0.00 C ATOM 362 C TYR A 25 -1.866 -8.620 -2.517 1.00 0.00 C ATOM 363 O TYR A 25 -2.003 -9.812 -2.234 1.00 0.00 O ATOM 364 CB TYR A 25 -1.301 -6.939 -0.480 1.00 0.00 C ATOM 365 CG TYR A 25 -0.737 -6.955 0.946 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.568 -7.269 1.345 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.570 -6.511 1.978 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.948 -7.251 2.688 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.190 -6.438 3.313 1.00 0.00 C ATOM 370 CZ TYR A 25 0.079 -6.837 3.688 1.00 0.00 C ATOM 371 OH TYR A 25 0.371 -6.971 5.031 1.00 0.00 O ATOM 0 H TYR A 25 0.236 -6.233 -2.190 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.556 -8.787 -1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.156 -5.923 -0.846 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.375 -7.091 -0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.299 -7.532 0.595 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.573 -6.205 1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.945 -7.568 2.956 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.884 -6.071 4.055 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.371 -6.617 5.564 1.00 0.00 H new ATOM 380 N HIS A 26 -2.016 -8.210 -3.787 1.00 0.00 N ATOM 381 CA HIS A 26 -2.581 -8.923 -4.942 1.00 0.00 C ATOM 382 C HIS A 26 -1.796 -10.054 -5.624 1.00 0.00 C ATOM 383 O HIS A 26 -2.417 -10.884 -6.299 1.00 0.00 O ATOM 384 CB HIS A 26 -3.089 -7.810 -5.887 1.00 0.00 C ATOM 385 CG HIS A 26 -3.857 -7.892 -7.180 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.193 -8.160 -7.375 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.248 -8.214 -8.332 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.377 -8.698 -8.569 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.206 -8.732 -9.183 1.00 0.00 N ATOM 0 H HIS A 26 -1.713 -7.274 -4.057 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.370 -9.575 -4.567 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.702 -7.173 -5.249 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.194 -7.241 -6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.198 -8.091 -8.554 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.316 -9.047 -8.971 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.038 -9.082 -10.126 1.00 0.00 H new ATOM 397 N ALA A 27 -0.505 -10.147 -5.284 1.00 0.00 N ATOM 398 CA ALA A 27 0.442 -11.222 -5.602 1.00 0.00 C ATOM 399 C ALA A 27 0.715 -12.260 -4.501 1.00 0.00 C ATOM 400 O ALA A 27 0.935 -13.414 -4.879 1.00 0.00 O ATOM 401 CB ALA A 27 1.671 -10.515 -6.168 1.00 0.00 C ATOM 0 H ALA A 27 -0.060 -9.412 -4.734 1.00 0.00 H new ATOM 0 HA ALA A 27 0.003 -11.900 -6.334 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.427 -11.255 -6.431 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.389 -9.952 -7.058 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.075 -9.833 -5.420 1.00 0.00 H new ATOM 407 N VAL A 28 0.373 -11.941 -3.243 1.00 0.00 N ATOM 408 CA VAL A 28 0.479 -12.722 -2.006 1.00 0.00 C ATOM 409 C VAL A 28 -0.832 -13.359 -1.509 1.00 0.00 C ATOM 410 O VAL A 28 -0.897 -14.581 -1.666 1.00 0.00 O ATOM 411 CB VAL A 28 1.446 -12.085 -0.964 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.599 -11.242 -1.475 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.143 -11.509 0.413 1.00 0.00 C ATOM 0 H VAL A 28 -0.030 -11.024 -3.049 1.00 0.00 H new ATOM 0 HA VAL A 28 1.006 -13.641 -2.264 1.00 0.00 H new ATOM 0 HB VAL A 28 1.567 -13.149 -0.758 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.180 -10.870 -0.631 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.238 -11.850 -2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.209 -10.400 -2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.065 -11.147 0.867 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.439 -10.683 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.708 -12.284 1.044 1.00 0.00 H new