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 -163:sc= 0 (180deg=-0.0148) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -65:sc= 0.415 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.238 13.411 3.140 1.00 0.00 N ATOM 127 CA LEU A 10 1.306 11.961 3.358 1.00 0.00 C ATOM 128 C LEU A 10 0.558 11.074 2.352 1.00 0.00 C ATOM 129 O LEU A 10 1.298 10.295 1.756 1.00 0.00 O ATOM 130 CB LEU A 10 1.137 11.693 4.863 1.00 0.00 C ATOM 131 CG LEU A 10 0.714 10.399 5.586 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.398 10.167 6.930 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.787 10.404 5.835 1.00 0.00 C ATOM 0 HA LEU A 10 2.298 11.597 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.101 11.952 5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.423 12.444 5.199 1.00 0.00 H new ATOM 0 HG LEU A 10 1.021 9.595 4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.039 9.234 7.365 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.477 10.108 6.784 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.168 10.993 7.603 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.074 9.485 6.346 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.050 11.261 6.455 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.314 10.469 4.883 1.00 0.00 H new ATOM 144 N ALA A 11 -0.702 11.292 1.954 1.00 0.00 N ATOM 145 CA ALA A 11 -1.506 10.476 1.032 1.00 0.00 C ATOM 146 C ALA A 11 -1.104 10.316 -0.447 1.00 0.00 C ATOM 147 O ALA A 11 -1.428 9.281 -1.038 1.00 0.00 O ATOM 148 CB ALA A 11 -2.908 11.044 1.110 1.00 0.00 C ATOM 0 H ALA A 11 -1.224 12.101 2.291 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.360 9.453 1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.565 10.483 0.446 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.275 10.968 2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.894 12.091 0.807 1.00 0.00 H new ATOM 154 N ILE A 12 -0.063 11.091 -0.771 1.00 0.00 N ATOM 155 CA ILE A 12 0.886 11.062 -1.895 1.00 0.00 C ATOM 156 C ILE A 12 2.209 10.396 -1.455 1.00 0.00 C ATOM 157 O ILE A 12 2.234 9.221 -1.822 1.00 0.00 O ATOM 158 CB ILE A 12 0.836 12.407 -2.693 1.00 0.00 C ATOM 159 CG1 ILE A 12 -0.102 12.607 -3.906 1.00 0.00 C ATOM 160 CG2 ILE A 12 2.124 13.049 -3.207 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.585 12.855 -3.732 1.00 0.00 C ATOM 0 H ILE A 12 0.168 11.872 -0.157 1.00 0.00 H new ATOM 0 HA ILE A 12 0.616 10.387 -2.707 1.00 0.00 H new ATOM 0 HB ILE A 12 0.439 12.867 -1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.294 13.447 -4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.001 11.721 -4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.885 13.973 -3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.781 13.271 -2.366 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.626 12.362 -3.888 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.052 12.967 -4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.036 12.012 -3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.736 13.765 -3.152 1.00 0.00 H new ATOM 172 N THR A 13 2.991 10.827 -0.446 1.00 0.00 N ATOM 173 CA THR A 13 4.260 10.284 0.095 1.00 0.00 C ATOM 174 C THR A 13 4.364 8.776 0.405 1.00 0.00 C ATOM 175 O THR A 13 4.901 8.075 -0.454 1.00 0.00 O ATOM 176 CB THR A 13 4.903 11.348 1.034 1.00 0.00 C ATOM 177 OG1 THR A 13 6.229 11.680 0.594 1.00 0.00 O ATOM 178 CG2 THR A 13 4.897 11.539 2.555 1.00 0.00 C ATOM 0 H THR A 13 2.719 11.662 0.073 1.00 0.00 H new ATOM 0 HA THR A 13 4.964 10.149 -0.726 1.00 0.00 H new ATOM 0 HB THR A 13 3.996 11.934 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.431 12.608 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.479 12.424 2.813 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.871 11.665 2.902 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.337 10.664 3.033 1.00 0.00 H new ATOM 186 N PHE A 14 3.482 8.354 1.316 1.00 0.00 N ATOM 187 CA PHE A 14 2.815 7.117 1.763 1.00 0.00 C ATOM 188 C PHE A 14 2.046 6.214 0.797 1.00 0.00 C ATOM 189 O PHE A 14 2.307 5.007 0.844 1.00 0.00 O ATOM 190 CB PHE A 14 2.167 7.470 3.119 1.00 0.00 C ATOM 191 CG PHE A 14 0.814 6.997 3.598 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.302 7.544 2.985 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.624 5.918 4.456 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.535 6.930 3.099 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.617 5.310 4.589 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.700 5.791 3.872 1.00 0.00 C ATOM 0 H PHE A 14 3.124 9.090 1.925 1.00 0.00 H new ATOM 0 HA PHE A 14 3.577 6.343 1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.879 7.150 3.880 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.130 8.559 3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.208 8.456 2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.459 5.546 5.030 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.385 7.345 2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.738 4.464 5.250 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.655 5.288 3.914 1.00 0.00 H new ATOM 205 N GLY A 15 1.519 6.873 -0.234 1.00 0.00 N ATOM 206 CA GLY A 15 0.489 6.461 -1.177 1.00 0.00 C ATOM 207 C GLY A 15 0.981 5.882 -2.493 1.00 0.00 C ATOM 208 O GLY A 15 0.425 4.804 -2.712 1.00 0.00 O ATOM 0 H GLY A 15 1.843 7.816 -0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.144 5.719 -0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.141 7.323 -1.396 1.00 0.00 H new ATOM 212 N ILE A 16 2.109 6.348 -3.065 1.00 0.00 N ATOM 213 CA ILE A 16 3.023 5.605 -3.913 1.00 0.00 C ATOM 214 C ILE A 16 3.735 4.381 -3.286 1.00 0.00 C ATOM 215 O ILE A 16 3.792 3.399 -4.037 1.00 0.00 O ATOM 216 CB ILE A 16 3.841 6.455 -4.922 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.624 7.754 -4.651 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.399 6.324 -6.377 1.00 0.00 C ATOM 219 CD1 ILE A 16 3.878 9.035 -4.429 1.00 0.00 C ATOM 0 H ILE A 16 2.412 7.313 -2.931 1.00 0.00 H new ATOM 0 HA ILE A 16 2.330 5.082 -4.572 1.00 0.00 H new ATOM 0 HB ILE A 16 4.694 5.875 -4.570 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.246 7.583 -3.773 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.298 7.911 -5.493 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.028 6.954 -7.006 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.493 5.285 -6.694 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.360 6.640 -6.471 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.588 9.844 -4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.278 9.264 -5.310 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.226 8.931 -3.562 1.00 0.00 H new ATOM 230 N VAL A 17 3.952 4.303 -1.945 1.00 0.00 N ATOM 231 CA VAL A 17 4.408 3.201 -1.083 1.00 0.00 C ATOM 232 C VAL A 17 3.326 2.173 -0.699 1.00 0.00 C ATOM 233 O VAL A 17 3.694 0.990 -0.712 1.00 0.00 O ATOM 234 CB VAL A 17 5.233 3.613 0.174 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.605 2.967 0.267 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.751 5.036 0.228 1.00 0.00 C ATOM 0 H VAL A 17 3.785 5.132 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 17 5.103 2.703 -1.759 1.00 0.00 H new ATOM 0 HB VAL A 17 4.482 3.351 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.108 3.310 1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.495 1.883 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.197 3.244 -0.605 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.306 5.186 1.154 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.408 5.216 -0.623 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.912 5.730 0.191 1.00 0.00 H new ATOM 246 N MET A 18 2.076 2.588 -0.381 1.00 0.00 N ATOM 247 CA MET A 18 0.813 1.835 -0.348 1.00 0.00 C ATOM 248 C MET A 18 0.308 1.240 -1.672 1.00 0.00 C ATOM 249 O MET A 18 0.083 0.029 -1.617 1.00 0.00 O ATOM 250 CB MET A 18 -0.248 2.724 0.309 1.00 0.00 C ATOM 251 CG MET A 18 -0.599 2.579 1.792 1.00 0.00 C ATOM 252 SD MET A 18 -2.192 1.894 2.309 1.00 0.00 S ATOM 253 CE MET A 18 -3.548 3.001 1.911 1.00 0.00 C ATOM 0 H MET A 18 1.919 3.560 -0.115 1.00 0.00 H new ATOM 0 HA MET A 18 1.020 0.936 0.232 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.064 3.757 0.156 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.172 2.583 -0.252 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.176 1.961 2.245 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.518 3.570 2.238 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.429 2.718 2.486 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.266 4.025 2.158 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.773 2.933 0.847 1.00 0.00 H new ATOM 261 N MET A 19 0.480 1.903 -2.830 1.00 0.00 N ATOM 262 CA MET A 19 0.180 1.501 -4.203 1.00 0.00 C ATOM 263 C MET A 19 1.116 0.441 -4.795 1.00 0.00 C ATOM 264 O MET A 19 0.523 -0.510 -5.311 1.00 0.00 O ATOM 265 CB MET A 19 0.011 2.730 -5.134 1.00 0.00 C ATOM 266 CG MET A 19 -1.241 3.603 -5.197 1.00 0.00 C ATOM 267 SD MET A 19 -1.221 5.011 -6.332 1.00 0.00 S ATOM 268 CE MET A 19 -2.637 5.941 -5.740 1.00 0.00 C ATOM 0 H MET A 19 0.879 2.841 -2.816 1.00 0.00 H new ATOM 0 HA MET A 19 -0.781 0.990 -4.139 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.836 3.402 -4.899 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.176 2.365 -6.148 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.083 2.965 -5.467 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.437 3.982 -4.194 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.758 6.842 -6.341 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.535 5.328 -5.821 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.480 6.219 -4.698 1.00 0.00 H new ATOM 276 N THR A 20 2.336 0.336 -4.246 1.00 0.00 N ATOM 277 CA THR A 20 3.292 -0.767 -4.351 1.00 0.00 C ATOM 278 C THR A 20 3.101 -1.978 -3.421 1.00 0.00 C ATOM 279 O THR A 20 3.199 -3.056 -4.005 1.00 0.00 O ATOM 280 CB THR A 20 4.772 -0.315 -4.316 1.00 0.00 C ATOM 281 OG1 THR A 20 5.100 0.747 -3.406 1.00 0.00 O ATOM 282 CG2 THR A 20 5.400 0.041 -5.663 1.00 0.00 C ATOM 0 H THR A 20 2.707 1.089 -3.667 1.00 0.00 H new ATOM 0 HA THR A 20 3.038 -1.135 -5.345 1.00 0.00 H new ATOM 0 HB THR A 20 5.205 -1.244 -3.946 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.639 1.567 -3.681 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.437 0.342 -5.513 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.366 -0.827 -6.321 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.846 0.862 -6.117 1.00 0.00 H new ATOM 290 N LEU A 21 2.600 -1.852 -2.181 1.00 0.00 N ATOM 291 CA LEU A 21 2.122 -2.849 -1.199 1.00 0.00 C ATOM 292 C LEU A 21 0.727 -3.456 -1.450 1.00 0.00 C ATOM 293 O LEU A 21 0.712 -4.679 -1.300 1.00 0.00 O ATOM 294 CB LEU A 21 2.298 -2.420 0.271 1.00 0.00 C ATOM 295 CG LEU A 21 3.328 -2.972 1.270 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.217 -2.193 2.572 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.216 -4.422 1.710 1.00 0.00 C ATOM 0 H LEU A 21 2.507 -0.916 -1.786 1.00 0.00 H new ATOM 0 HA LEU A 21 2.811 -3.673 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.468 -1.344 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.326 -2.577 0.739 1.00 0.00 H new ATOM 0 HG LEU A 21 4.256 -2.877 0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.944 -2.576 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.416 -1.138 2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.212 -2.306 2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.016 -4.652 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.252 -4.582 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.300 -5.074 0.840 1.00 0.00 H new ATOM 308 N ILE A 22 -0.228 -2.792 -2.134 1.00 0.00 N ATOM 309 CA ILE A 22 -1.536 -3.221 -2.671 1.00 0.00 C ATOM 310 C ILE A 22 -1.540 -4.163 -3.883 1.00 0.00 C ATOM 311 O ILE A 22 -2.272 -5.156 -3.879 1.00 0.00 O ATOM 312 CB ILE A 22 -2.643 -2.147 -2.684 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.088 -2.551 -2.949 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.415 -0.816 -3.340 1.00 0.00 C ATOM 315 CD1 ILE A 22 -5.018 -2.915 -1.818 1.00 0.00 C ATOM 0 H ILE A 22 -0.077 -1.807 -2.352 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.838 -3.903 -1.876 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.503 -2.014 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.554 -1.729 -3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.061 -3.405 -3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.311 -0.204 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.577 -0.312 -2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.191 -0.965 -4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.998 -3.171 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.614 -3.770 -1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.115 -2.067 -1.139 1.00 0.00 H new ATOM 326 N VAL A 23 -0.703 -3.814 -4.870 1.00 0.00 N ATOM 327 CA VAL A 23 -0.267 -4.473 -6.095 1.00 0.00 C ATOM 328 C VAL A 23 0.716 -5.618 -5.783 1.00 0.00 C ATOM 329 O VAL A 23 0.748 -6.572 -6.570 1.00 0.00 O ATOM 330 CB VAL A 23 0.225 -3.309 -6.990 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.780 -3.838 -8.303 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.835 -2.418 -7.631 1.00 0.00 C ATOM 0 H VAL A 23 -0.244 -2.906 -4.805 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.039 -5.015 -6.642 1.00 0.00 H new ATOM 0 HB VAL A 23 0.874 -2.792 -6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.120 -3.004 -8.917 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.618 -4.505 -8.101 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.000 -4.385 -8.834 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.349 -1.647 -8.229 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.479 -3.021 -8.271 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.435 -1.948 -6.852 1.00 0.00 H new ATOM 342 N ILE A 24 1.321 -5.581 -4.580 1.00 0.00 N ATOM 343 CA ILE A 24 2.053 -6.632 -3.870 1.00 0.00 C ATOM 344 C ILE A 24 1.309 -7.664 -2.998 1.00 0.00 C ATOM 345 O ILE A 24 1.578 -8.862 -3.130 1.00 0.00 O ATOM 346 CB ILE A 24 3.496 -6.129 -3.580 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.731 -6.511 -4.405 1.00 0.00 C ATOM 348 CG2 ILE A 24 3.991 -6.284 -2.160 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.879 -5.835 -5.740 1.00 0.00 C ATOM 0 H ILE A 24 1.303 -4.722 -4.030 1.00 0.00 H new ATOM 0 HA ILE A 24 2.182 -7.511 -4.501 1.00 0.00 H new ATOM 0 HB ILE A 24 3.193 -5.131 -3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.619 -6.293 -3.812 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.713 -7.589 -4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.007 -5.898 -2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.341 -5.728 -1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.982 -7.339 -1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.789 -6.187 -6.227 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.018 -6.072 -6.365 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.938 -4.756 -5.597 1.00 0.00 H new ATOM 360 N TYR A 25 0.261 -7.178 -2.321 1.00 0.00 N ATOM 361 CA TYR A 25 -0.886 -7.804 -1.639 1.00 0.00 C ATOM 362 C TYR A 25 -1.874 -8.602 -2.514 1.00 0.00 C ATOM 363 O TYR A 25 -1.934 -9.799 -2.225 1.00 0.00 O ATOM 364 CB TYR A 25 -1.376 -6.884 -0.501 1.00 0.00 C ATOM 365 CG TYR A 25 -0.875 -6.934 0.948 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.423 -7.211 1.394 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.749 -6.499 1.948 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.759 -7.141 2.748 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.418 -6.391 3.292 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.145 -6.724 3.715 1.00 0.00 C ATOM 371 OH TYR A 25 0.141 -6.720 5.067 1.00 0.00 O ATOM 0 H TYR A 25 0.187 -6.165 -2.223 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.564 -8.704 -1.116 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.200 -5.864 -0.844 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.456 -7.021 -0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.181 -7.485 0.675 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.752 -6.228 1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.757 -7.421 3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.153 -6.048 4.005 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.635 -6.388 5.565 1.00 0.00 H new ATOM 380 N HIS A 26 -2.004 -8.207 -3.789 1.00 0.00 N ATOM 381 CA HIS A 26 -2.523 -8.936 -4.953 1.00 0.00 C ATOM 382 C HIS A 26 -1.703 -10.060 -5.600 1.00 0.00 C ATOM 383 O HIS A 26 -2.292 -10.918 -6.270 1.00 0.00 O ATOM 384 CB HIS A 26 -3.016 -7.840 -5.922 1.00 0.00 C ATOM 385 CG HIS A 26 -3.780 -7.959 -7.212 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.108 -8.267 -7.406 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.152 -8.280 -8.353 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.272 -8.784 -8.613 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.091 -8.823 -9.208 1.00 0.00 N ATOM 0 H HIS A 26 -1.716 -7.266 -4.057 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.314 -9.595 -4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.626 -7.182 -5.303 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.116 -7.285 -6.187 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.102 -8.139 -8.565 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.207 -9.116 -9.038 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.905 -9.192 -10.141 1.00 0.00 H new ATOM 397 N ALA A 27 -0.416 -10.116 -5.236 1.00 0.00 N ATOM 398 CA ALA A 27 0.551 -11.180 -5.533 1.00 0.00 C ATOM 399 C ALA A 27 0.774 -12.247 -4.448 1.00 0.00 C ATOM 400 O ALA A 27 0.855 -13.407 -4.860 1.00 0.00 O ATOM 401 CB ALA A 27 1.796 -10.482 -6.071 1.00 0.00 C ATOM 0 H ALA A 27 0.007 -9.367 -4.688 1.00 0.00 H new ATOM 0 HA ALA A 27 0.138 -11.847 -6.290 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.555 -11.226 -6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.539 -9.922 -6.970 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.184 -9.798 -5.316 1.00 0.00 H new ATOM 407 N VAL A 28 0.424 -11.924 -3.194 1.00 0.00 N ATOM 408 CA VAL A 28 0.483 -12.709 -1.957 1.00 0.00 C ATOM 409 C VAL A 28 -0.844 -13.345 -1.503 1.00 0.00 C ATOM 410 O VAL A 28 -0.907 -14.572 -1.613 1.00 0.00 O ATOM 411 CB VAL A 28 1.392 -12.047 -0.880 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.590 -11.264 -1.376 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.022 -11.382 0.441 1.00 0.00 C ATOM 0 H VAL A 28 0.048 -10.995 -3.003 1.00 0.00 H new ATOM 0 HA VAL A 28 1.017 -13.628 -2.197 1.00 0.00 H new ATOM 0 HB VAL A 28 1.462 -13.092 -0.578 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.136 -10.857 -0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.245 -11.923 -1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.252 -10.448 -2.015 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.926 -11.029 0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.360 -10.537 0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.515 -12.103 1.082 1.00 0.00 H new