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 -170:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -178:sc= 0 (180deg=-0.00597) USER MOD Single : A 20 THR OG1 : rot -68:sc= 0.477 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00481 X(o=-0.0048,f=-0.0013) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.286 13.397 3.197 1.00 0.00 N ATOM 127 CA LEU A 10 1.342 11.947 3.412 1.00 0.00 C ATOM 128 C LEU A 10 0.569 11.080 2.408 1.00 0.00 C ATOM 129 O LEU A 10 1.311 10.334 1.774 1.00 0.00 O ATOM 130 CB LEU A 10 1.168 11.701 4.918 1.00 0.00 C ATOM 131 CG LEU A 10 0.802 10.402 5.666 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.574 10.169 6.963 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.683 10.386 5.990 1.00 0.00 C ATOM 0 HA LEU A 10 2.322 11.553 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.112 12.018 5.361 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.412 12.422 5.230 1.00 0.00 H new ATOM 0 HG LEU A 10 1.079 9.599 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.249 9.233 7.417 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.641 10.116 6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.384 10.992 7.652 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.930 9.465 6.518 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.927 11.242 6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.258 10.440 5.065 1.00 0.00 H new ATOM 144 N ALA A 11 -0.698 11.304 2.028 1.00 0.00 N ATOM 145 CA ALA A 11 -1.517 10.516 1.091 1.00 0.00 C ATOM 146 C ALA A 11 -1.151 10.397 -0.400 1.00 0.00 C ATOM 147 O ALA A 11 -1.530 9.405 -1.033 1.00 0.00 O ATOM 148 CB ALA A 11 -2.912 11.094 1.205 1.00 0.00 C ATOM 0 H ALA A 11 -1.217 12.101 2.395 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.360 9.485 1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.584 10.558 0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.265 10.992 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.892 12.149 0.932 1.00 0.00 H new ATOM 154 N ILE A 12 -0.087 11.142 -0.718 1.00 0.00 N ATOM 155 CA ILE A 12 0.852 11.104 -1.849 1.00 0.00 C ATOM 156 C ILE A 12 2.150 10.384 -1.421 1.00 0.00 C ATOM 157 O ILE A 12 2.111 9.199 -1.761 1.00 0.00 O ATOM 158 CB ILE A 12 0.831 12.476 -2.607 1.00 0.00 C ATOM 159 CG1 ILE A 12 -0.113 12.716 -3.810 1.00 0.00 C ATOM 160 CG2 ILE A 12 2.140 13.107 -3.084 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.549 13.179 -3.654 1.00 0.00 C ATOM 0 H ILE A 12 0.175 11.902 -0.091 1.00 0.00 H new ATOM 0 HA ILE A 12 0.573 10.460 -2.683 1.00 0.00 H new ATOM 0 HB ILE A 12 0.442 12.937 -1.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.380 13.448 -4.449 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.149 11.780 -4.367 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.927 14.051 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.789 13.290 -2.228 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.638 12.431 -3.779 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.009 13.276 -4.637 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.104 12.450 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.567 14.144 -3.148 1.00 0.00 H new ATOM 172 N THR A 13 2.979 10.792 -0.440 1.00 0.00 N ATOM 173 CA THR A 13 4.243 10.228 0.085 1.00 0.00 C ATOM 174 C THR A 13 4.363 8.720 0.374 1.00 0.00 C ATOM 175 O THR A 13 4.850 8.035 -0.525 1.00 0.00 O ATOM 176 CB THR A 13 4.893 11.285 1.027 1.00 0.00 C ATOM 177 OG1 THR A 13 6.218 11.562 0.552 1.00 0.00 O ATOM 178 CG2 THR A 13 4.915 11.462 2.551 1.00 0.00 C ATOM 0 H THR A 13 2.746 11.642 0.074 1.00 0.00 H new ATOM 0 HA THR A 13 4.927 10.075 -0.750 1.00 0.00 H new ATOM 0 HB THR A 13 4.008 11.914 0.929 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.697 12.101 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.495 12.349 2.806 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.895 11.577 2.919 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.371 10.586 3.012 1.00 0.00 H new ATOM 186 N PHE A 14 3.468 8.305 1.271 1.00 0.00 N ATOM 187 CA PHE A 14 2.801 7.075 1.730 1.00 0.00 C ATOM 188 C PHE A 14 2.056 6.146 0.770 1.00 0.00 C ATOM 189 O PHE A 14 2.154 4.932 0.983 1.00 0.00 O ATOM 190 CB PHE A 14 2.178 7.451 3.092 1.00 0.00 C ATOM 191 CG PHE A 14 0.839 6.984 3.613 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.298 7.530 3.039 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.692 5.887 4.455 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.513 6.884 3.162 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.529 5.243 4.591 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.633 5.717 3.902 1.00 0.00 C ATOM 0 H PHE A 14 3.091 9.050 1.858 1.00 0.00 H new ATOM 0 HA PHE A 14 3.540 6.279 1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.908 7.150 3.843 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.136 8.540 3.107 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.234 8.461 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.545 5.530 5.014 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.384 7.295 2.674 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.618 4.377 5.230 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.573 5.186 3.940 1.00 0.00 H new ATOM 205 N GLY A 15 1.461 6.751 -0.262 1.00 0.00 N ATOM 206 CA GLY A 15 0.472 6.251 -1.209 1.00 0.00 C ATOM 207 C GLY A 15 0.925 5.820 -2.601 1.00 0.00 C ATOM 208 O GLY A 15 0.059 5.226 -3.251 1.00 0.00 O ATOM 0 H GLY A 15 1.693 7.721 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.023 5.397 -0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.283 7.027 -1.335 1.00 0.00 H new ATOM 212 N ILE A 16 2.070 6.315 -3.110 1.00 0.00 N ATOM 213 CA ILE A 16 3.017 5.586 -3.934 1.00 0.00 C ATOM 214 C ILE A 16 3.740 4.374 -3.297 1.00 0.00 C ATOM 215 O ILE A 16 3.811 3.374 -4.023 1.00 0.00 O ATOM 216 CB ILE A 16 3.843 6.435 -4.932 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.614 7.742 -4.671 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.404 6.268 -6.386 1.00 0.00 C ATOM 219 CD1 ILE A 16 3.847 9.001 -4.395 1.00 0.00 C ATOM 0 H ILE A 16 2.361 7.278 -2.943 1.00 0.00 H new ATOM 0 HA ILE A 16 2.330 5.058 -4.595 1.00 0.00 H new ATOM 0 HB ILE A 16 4.720 5.910 -4.554 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.276 7.569 -3.823 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.248 7.928 -5.538 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.026 6.892 -7.028 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.511 5.224 -6.681 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.361 6.569 -6.488 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.544 9.824 -4.234 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.205 9.230 -5.246 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.234 8.866 -3.504 1.00 0.00 H new ATOM 230 N VAL A 17 3.966 4.344 -1.958 1.00 0.00 N ATOM 231 CA VAL A 17 4.372 3.254 -1.060 1.00 0.00 C ATOM 232 C VAL A 17 3.232 2.292 -0.662 1.00 0.00 C ATOM 233 O VAL A 17 3.555 1.098 -0.629 1.00 0.00 O ATOM 234 CB VAL A 17 5.242 3.648 0.174 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.598 2.966 0.234 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.806 5.054 0.217 1.00 0.00 C ATOM 0 H VAL A 17 3.849 5.204 -1.422 1.00 0.00 H new ATOM 0 HA VAL A 17 5.051 2.703 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 17 4.498 3.410 0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.134 3.299 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.460 1.886 0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.175 3.224 -0.654 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.388 5.185 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.448 5.215 -0.649 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.988 5.775 0.202 1.00 0.00 H new ATOM 246 N MET A 18 1.953 2.727 -0.533 1.00 0.00 N ATOM 247 CA MET A 18 0.710 1.945 -0.479 1.00 0.00 C ATOM 248 C MET A 18 0.300 1.290 -1.807 1.00 0.00 C ATOM 249 O MET A 18 0.132 0.073 -1.710 1.00 0.00 O ATOM 250 CB MET A 18 -0.396 2.799 0.155 1.00 0.00 C ATOM 251 CG MET A 18 -1.436 2.200 1.105 1.00 0.00 C ATOM 252 SD MET A 18 -2.942 3.137 1.444 1.00 0.00 S ATOM 253 CE MET A 18 -3.999 1.790 1.975 1.00 0.00 C ATOM 0 H MET A 18 1.757 3.725 -0.458 1.00 0.00 H new ATOM 0 HA MET A 18 0.895 1.080 0.158 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.100 3.604 0.698 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.947 3.260 -0.665 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.733 1.232 0.702 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.943 2.011 2.058 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.985 2.180 2.230 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.094 1.062 1.169 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.562 1.308 2.850 1.00 0.00 H new ATOM 261 N MET A 19 0.501 1.902 -2.987 1.00 0.00 N ATOM 262 CA MET A 19 0.245 1.358 -4.319 1.00 0.00 C ATOM 263 C MET A 19 1.215 0.290 -4.841 1.00 0.00 C ATOM 264 O MET A 19 0.654 -0.721 -5.270 1.00 0.00 O ATOM 265 CB MET A 19 -0.132 2.481 -5.305 1.00 0.00 C ATOM 266 CG MET A 19 -1.629 2.539 -5.586 1.00 0.00 C ATOM 267 SD MET A 19 -2.414 4.063 -6.146 1.00 0.00 S ATOM 268 CE MET A 19 -4.063 3.370 -6.048 1.00 0.00 C ATOM 0 H MET A 19 0.871 2.852 -3.031 1.00 0.00 H new ATOM 0 HA MET A 19 -0.636 0.725 -4.212 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.195 3.439 -4.901 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.404 2.331 -6.242 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.842 1.777 -6.335 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.137 2.237 -4.670 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.789 4.110 -6.385 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.125 2.486 -6.683 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.280 3.092 -5.017 1.00 0.00 H new ATOM 276 N THR A 20 2.419 0.252 -4.252 1.00 0.00 N ATOM 277 CA THR A 20 3.404 -0.831 -4.277 1.00 0.00 C ATOM 278 C THR A 20 3.228 -2.019 -3.315 1.00 0.00 C ATOM 279 O THR A 20 3.430 -3.117 -3.835 1.00 0.00 O ATOM 280 CB THR A 20 4.864 -0.321 -4.217 1.00 0.00 C ATOM 281 OG1 THR A 20 5.114 0.783 -3.330 1.00 0.00 O ATOM 282 CG2 THR A 20 5.517 0.003 -5.562 1.00 0.00 C ATOM 0 H THR A 20 2.753 1.044 -3.702 1.00 0.00 H new ATOM 0 HA THR A 20 3.180 -1.258 -5.255 1.00 0.00 H new ATOM 0 HB THR A 20 5.334 -1.213 -3.804 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.666 1.585 -3.672 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.537 0.351 -5.397 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.535 -0.893 -6.183 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.945 0.782 -6.066 1.00 0.00 H new ATOM 290 N LEU A 21 2.662 -1.871 -2.106 1.00 0.00 N ATOM 291 CA LEU A 21 2.140 -2.863 -1.142 1.00 0.00 C ATOM 292 C LEU A 21 0.746 -3.455 -1.431 1.00 0.00 C ATOM 293 O LEU A 21 0.730 -4.682 -1.328 1.00 0.00 O ATOM 294 CB LEU A 21 2.292 -2.470 0.341 1.00 0.00 C ATOM 295 CG LEU A 21 3.389 -3.012 1.273 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.321 -2.237 2.578 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.279 -4.456 1.736 1.00 0.00 C ATOM 0 H LEU A 21 2.543 -0.930 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 21 2.828 -3.687 -1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.389 -1.384 0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.342 -2.713 0.818 1.00 0.00 H new ATOM 0 HG LEU A 21 4.290 -2.917 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.090 -2.602 3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.484 -1.177 2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.340 -2.374 3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.121 -4.695 2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.347 -4.592 2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.290 -5.118 0.870 1.00 0.00 H new ATOM 308 N ILE A 22 -0.216 -2.765 -2.077 1.00 0.00 N ATOM 309 CA ILE A 22 -1.522 -3.181 -2.629 1.00 0.00 C ATOM 310 C ILE A 22 -1.531 -4.115 -3.846 1.00 0.00 C ATOM 311 O ILE A 22 -2.300 -5.082 -3.845 1.00 0.00 O ATOM 312 CB ILE A 22 -2.635 -2.116 -2.621 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.073 -2.539 -2.889 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.456 -0.791 -3.301 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.997 -2.921 -1.760 1.00 0.00 C ATOM 0 H ILE A 22 -0.075 -1.769 -2.246 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.818 -3.873 -1.841 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.463 -1.972 -1.554 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.550 -1.721 -3.428 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.033 -3.389 -3.570 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.358 -0.192 -3.175 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.608 -0.267 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.272 -0.949 -4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.973 -3.189 -2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.581 -3.772 -1.221 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.106 -2.078 -1.078 1.00 0.00 H new ATOM 326 N VAL A 23 -0.653 -3.814 -4.811 1.00 0.00 N ATOM 327 CA VAL A 23 -0.246 -4.464 -6.050 1.00 0.00 C ATOM 328 C VAL A 23 0.750 -5.603 -5.749 1.00 0.00 C ATOM 329 O VAL A 23 0.747 -6.562 -6.525 1.00 0.00 O ATOM 330 CB VAL A 23 0.191 -3.300 -6.970 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.679 -3.814 -8.317 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.905 -2.422 -7.568 1.00 0.00 C ATOM 0 H VAL A 23 -0.122 -2.949 -4.711 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.020 -5.013 -6.587 1.00 0.00 H new ATOM 0 HB VAL A 23 0.870 -2.786 -6.289 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.979 -2.972 -8.941 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.532 -4.476 -8.167 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.124 -4.363 -8.810 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.453 -1.649 -8.190 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.570 -3.034 -8.177 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.475 -1.955 -6.765 1.00 0.00 H new ATOM 342 N ILE A 24 1.358 -5.597 -4.543 1.00 0.00 N ATOM 343 CA ILE A 24 2.100 -6.677 -3.883 1.00 0.00 C ATOM 344 C ILE A 24 1.356 -7.709 -3.009 1.00 0.00 C ATOM 345 O ILE A 24 1.504 -8.900 -3.299 1.00 0.00 O ATOM 346 CB ILE A 24 3.549 -6.174 -3.611 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.773 -6.481 -4.487 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.091 -6.371 -2.213 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.896 -5.719 -5.778 1.00 0.00 C ATOM 0 H ILE A 24 1.336 -4.760 -3.961 1.00 0.00 H new ATOM 0 HA ILE A 24 2.228 -7.545 -4.530 1.00 0.00 H new ATOM 0 HB ILE A 24 3.205 -5.177 -3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.669 -6.293 -3.896 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.764 -7.545 -4.721 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.106 -5.978 -2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.458 -5.843 -1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.100 -7.434 -1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.802 -6.030 -6.299 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.028 -5.923 -6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.948 -4.651 -5.567 1.00 0.00 H new ATOM 360 N TYR A 25 0.331 -7.235 -2.284 1.00 0.00 N ATOM 361 CA TYR A 25 -0.844 -7.848 -1.629 1.00 0.00 C ATOM 362 C TYR A 25 -1.813 -8.612 -2.556 1.00 0.00 C ATOM 363 O TYR A 25 -1.799 -9.827 -2.353 1.00 0.00 O ATOM 364 CB TYR A 25 -1.328 -6.911 -0.498 1.00 0.00 C ATOM 365 CG TYR A 25 -0.831 -6.974 0.952 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.468 -7.249 1.383 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.715 -6.597 1.966 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.805 -7.246 2.738 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.387 -6.559 3.315 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.112 -6.904 3.720 1.00 0.00 C ATOM 371 OH TYR A 25 0.184 -6.981 5.068 1.00 0.00 O ATOM 0 H TYR A 25 0.304 -6.230 -2.114 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.591 -8.759 -1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.131 -5.896 -0.841 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.411 -7.027 -0.452 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.231 -7.469 0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.719 -6.317 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.809 -7.518 3.029 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.126 -6.261 4.044 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.594 -6.696 5.591 1.00 0.00 H new ATOM 380 N HIS A 26 -2.020 -8.147 -3.799 1.00 0.00 N ATOM 381 CA HIS A 26 -2.581 -8.827 -4.976 1.00 0.00 C ATOM 382 C HIS A 26 -1.790 -9.921 -5.706 1.00 0.00 C ATOM 383 O HIS A 26 -2.359 -10.605 -6.566 1.00 0.00 O ATOM 384 CB HIS A 26 -3.115 -7.697 -5.884 1.00 0.00 C ATOM 385 CG HIS A 26 -3.881 -7.748 -7.177 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.204 -8.076 -7.377 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.268 -7.972 -8.353 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.347 -8.642 -8.563 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.177 -8.602 -9.177 1.00 0.00 N ATOM 0 H HIS A 26 -1.772 -7.184 -4.027 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.354 -9.501 -4.607 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.741 -7.096 -5.225 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.233 -7.101 -6.118 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.252 -7.707 -8.605 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.259 -9.063 -8.960 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.979 -8.975 -10.106 1.00 0.00 H new ATOM 397 N ALA A 27 -0.529 -10.084 -5.282 1.00 0.00 N ATOM 398 CA ALA A 27 0.393 -11.188 -5.567 1.00 0.00 C ATOM 399 C ALA A 27 0.615 -12.210 -4.438 1.00 0.00 C ATOM 400 O ALA A 27 0.571 -13.388 -4.802 1.00 0.00 O ATOM 401 CB ALA A 27 1.635 -10.547 -6.178 1.00 0.00 C ATOM 0 H ALA A 27 -0.093 -9.386 -4.680 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.054 -11.878 -6.282 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.365 -11.321 -6.414 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.360 -10.017 -7.090 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.069 -9.844 -5.467 1.00 0.00 H new ATOM 407 N VAL A 28 0.422 -11.830 -3.163 1.00 0.00 N ATOM 408 CA VAL A 28 0.557 -12.600 -1.918 1.00 0.00 C ATOM 409 C VAL A 28 -0.730 -13.257 -1.383 1.00 0.00 C ATOM 410 O VAL A 28 -0.705 -14.487 -1.289 1.00 0.00 O ATOM 411 CB VAL A 28 1.547 -11.967 -0.895 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.640 -11.047 -1.410 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.245 -11.418 0.495 1.00 0.00 C ATOM 0 H VAL A 28 0.137 -10.872 -2.960 1.00 0.00 H new ATOM 0 HA VAL A 28 1.084 -13.511 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 28 1.762 -13.024 -0.736 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.241 -10.692 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.276 -11.592 -2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.189 -10.196 -1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.165 -11.047 0.947 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.525 -10.603 0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.829 -12.211 1.117 1.00 0.00 H new