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 -66:sc= 0.48 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.283 13.434 2.841 1.00 0.00 N ATOM 127 CA LEU A 10 1.320 11.999 3.156 1.00 0.00 C ATOM 128 C LEU A 10 0.520 11.089 2.217 1.00 0.00 C ATOM 129 O LEU A 10 1.197 10.204 1.699 1.00 0.00 O ATOM 130 CB LEU A 10 1.164 11.788 4.673 1.00 0.00 C ATOM 131 CG LEU A 10 0.728 10.534 5.458 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.455 10.399 6.792 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.768 10.577 5.730 1.00 0.00 C ATOM 0 HA LEU A 10 2.314 11.622 2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.138 12.046 5.088 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.467 12.565 4.988 1.00 0.00 H new ATOM 0 HG LEU A 10 0.984 9.675 4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.111 9.500 7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.528 10.328 6.616 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.246 11.272 7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.063 9.686 6.285 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.006 11.465 6.316 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.309 10.611 4.784 1.00 0.00 H new ATOM 144 N ALA A 11 -0.710 11.395 1.786 1.00 0.00 N ATOM 145 CA ALA A 11 -1.525 10.586 0.872 1.00 0.00 C ATOM 146 C ALA A 11 -1.133 10.496 -0.612 1.00 0.00 C ATOM 147 O ALA A 11 -1.493 9.508 -1.263 1.00 0.00 O ATOM 148 CB ALA A 11 -2.947 11.092 0.967 1.00 0.00 C ATOM 0 H ALA A 11 -1.184 12.250 2.077 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.364 9.565 1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.585 10.513 0.299 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.303 10.986 1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.979 12.143 0.679 1.00 0.00 H new ATOM 154 N ILE A 12 -0.091 11.278 -0.908 1.00 0.00 N ATOM 155 CA ILE A 12 0.942 11.075 -1.937 1.00 0.00 C ATOM 156 C ILE A 12 2.211 10.358 -1.444 1.00 0.00 C ATOM 157 O ILE A 12 2.150 9.170 -1.754 1.00 0.00 O ATOM 158 CB ILE A 12 1.022 12.265 -2.941 1.00 0.00 C ATOM 159 CG1 ILE A 12 0.377 12.256 -4.355 1.00 0.00 C ATOM 160 CG2 ILE A 12 2.271 13.143 -3.011 1.00 0.00 C ATOM 161 CD1 ILE A 12 0.454 11.142 -5.386 1.00 0.00 C ATOM 0 H ILE A 12 0.068 12.143 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 12 0.626 10.285 -2.618 1.00 0.00 H new ATOM 0 HB ILE A 12 0.269 12.683 -2.272 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.687 12.424 -4.189 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.766 13.142 -4.856 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.132 13.914 -3.769 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.440 13.613 -2.042 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.133 12.529 -3.272 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.100 11.433 -6.278 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.496 10.961 -5.649 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.021 10.232 -4.971 1.00 0.00 H new ATOM 172 N THR A 13 2.975 10.793 -0.430 1.00 0.00 N ATOM 173 CA THR A 13 4.252 10.260 0.101 1.00 0.00 C ATOM 174 C THR A 13 4.373 8.762 0.437 1.00 0.00 C ATOM 175 O THR A 13 4.847 8.059 -0.456 1.00 0.00 O ATOM 176 CB THR A 13 4.921 11.354 0.981 1.00 0.00 C ATOM 177 OG1 THR A 13 6.291 11.542 0.604 1.00 0.00 O ATOM 178 CG2 THR A 13 4.914 11.618 2.490 1.00 0.00 C ATOM 0 H THR A 13 2.687 11.616 0.099 1.00 0.00 H new ATOM 0 HA THR A 13 4.938 10.084 -0.727 1.00 0.00 H new ATOM 0 HB THR A 13 4.080 12.000 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.553 12.470 0.776 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.517 12.500 2.708 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.891 11.786 2.825 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.330 10.756 3.012 1.00 0.00 H new ATOM 186 N PHE A 14 3.513 8.363 1.375 1.00 0.00 N ATOM 187 CA PHE A 14 2.834 7.134 1.827 1.00 0.00 C ATOM 188 C PHE A 14 2.081 6.206 0.874 1.00 0.00 C ATOM 189 O PHE A 14 2.322 4.999 0.997 1.00 0.00 O ATOM 190 CB PHE A 14 2.175 7.484 3.178 1.00 0.00 C ATOM 191 CG PHE A 14 0.797 7.050 3.622 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.301 7.567 2.951 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.588 6.001 4.514 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.519 6.913 3.019 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.639 5.362 4.604 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.693 5.789 3.813 1.00 0.00 C ATOM 0 H PHE A 14 3.195 9.102 2.002 1.00 0.00 H new ATOM 0 HA PHE A 14 3.607 6.371 1.919 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.861 7.124 3.945 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.176 8.572 3.235 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.206 8.477 2.377 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.399 5.678 5.149 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.352 7.286 2.441 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.772 4.536 5.287 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.633 5.257 3.814 1.00 0.00 H new ATOM 205 N GLY A 15 1.574 6.809 -0.203 1.00 0.00 N ATOM 206 CA GLY A 15 0.504 6.379 -1.092 1.00 0.00 C ATOM 207 C GLY A 15 0.922 5.822 -2.446 1.00 0.00 C ATOM 208 O GLY A 15 0.088 5.048 -2.926 1.00 0.00 O ATOM 0 H GLY A 15 1.948 7.710 -0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.081 5.617 -0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.158 7.228 -1.263 1.00 0.00 H new ATOM 212 N ILE A 16 2.028 6.282 -3.065 1.00 0.00 N ATOM 213 CA ILE A 16 2.956 5.521 -3.882 1.00 0.00 C ATOM 214 C ILE A 16 3.682 4.324 -3.223 1.00 0.00 C ATOM 215 O ILE A 16 3.771 3.324 -3.947 1.00 0.00 O ATOM 216 CB ILE A 16 3.773 6.339 -4.918 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.474 7.702 -4.750 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.383 6.057 -6.366 1.00 0.00 C ATOM 219 CD1 ILE A 16 3.657 8.940 -4.515 1.00 0.00 C ATOM 0 H ILE A 16 2.302 7.262 -2.994 1.00 0.00 H new ATOM 0 HA ILE A 16 2.255 4.975 -4.514 1.00 0.00 H new ATOM 0 HB ILE A 16 4.647 5.879 -4.457 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.169 7.609 -3.916 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.071 7.872 -5.646 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.995 6.664 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.543 5.002 -6.587 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.332 6.304 -6.514 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.319 9.801 -4.421 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.979 9.093 -5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.079 8.826 -3.598 1.00 0.00 H new ATOM 230 N VAL A 17 3.926 4.300 -1.886 1.00 0.00 N ATOM 231 CA VAL A 17 4.394 3.218 -1.008 1.00 0.00 C ATOM 232 C VAL A 17 3.305 2.213 -0.581 1.00 0.00 C ATOM 233 O VAL A 17 3.661 1.030 -0.524 1.00 0.00 O ATOM 234 CB VAL A 17 5.297 3.618 0.197 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.688 3.006 0.151 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.792 5.047 0.271 1.00 0.00 C ATOM 0 H VAL A 17 3.778 5.149 -1.341 1.00 0.00 H new ATOM 0 HA VAL A 17 5.067 2.702 -1.693 1.00 0.00 H new ATOM 0 HB VAL A 17 4.605 3.321 0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.257 3.330 1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.608 1.919 0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.198 3.329 -0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.407 5.173 1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.386 5.273 -0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.940 5.725 0.319 1.00 0.00 H new ATOM 246 N MET A 18 2.042 2.639 -0.342 1.00 0.00 N ATOM 247 CA MET A 18 0.785 1.880 -0.249 1.00 0.00 C ATOM 248 C MET A 18 0.289 1.277 -1.571 1.00 0.00 C ATOM 249 O MET A 18 0.123 0.059 -1.501 1.00 0.00 O ATOM 250 CB MET A 18 -0.196 2.856 0.414 1.00 0.00 C ATOM 251 CG MET A 18 -1.351 2.499 1.351 1.00 0.00 C ATOM 252 SD MET A 18 -2.762 1.657 0.603 1.00 0.00 S ATOM 253 CE MET A 18 -3.987 1.584 1.912 1.00 0.00 C ATOM 0 H MET A 18 1.867 3.633 -0.194 1.00 0.00 H new ATOM 0 HA MET A 18 0.914 0.972 0.340 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.425 3.557 0.972 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.649 3.414 -0.406 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.961 1.868 2.149 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.709 3.417 1.817 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.883 1.085 1.544 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.583 1.027 2.758 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.240 2.595 2.231 1.00 0.00 H new ATOM 261 N MET A 19 0.447 1.928 -2.738 1.00 0.00 N ATOM 262 CA MET A 19 0.183 1.435 -4.090 1.00 0.00 C ATOM 263 C MET A 19 1.099 0.340 -4.643 1.00 0.00 C ATOM 264 O MET A 19 0.493 -0.643 -5.075 1.00 0.00 O ATOM 265 CB MET A 19 0.051 2.582 -5.116 1.00 0.00 C ATOM 266 CG MET A 19 -1.269 3.280 -5.420 1.00 0.00 C ATOM 267 SD MET A 19 -1.308 4.063 -7.047 1.00 0.00 S ATOM 268 CE MET A 19 -2.744 5.116 -6.858 1.00 0.00 C ATOM 0 H MET A 19 0.790 2.888 -2.754 1.00 0.00 H new ATOM 0 HA MET A 19 -0.774 0.932 -3.950 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.746 3.360 -4.800 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.419 2.191 -6.065 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.079 2.554 -5.355 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.456 4.035 -4.657 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.910 5.674 -7.780 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.619 4.503 -6.642 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.578 5.813 -6.037 1.00 0.00 H new ATOM 276 N THR A 20 2.336 0.289 -4.134 1.00 0.00 N ATOM 277 CA THR A 20 3.310 -0.795 -4.248 1.00 0.00 C ATOM 278 C THR A 20 3.145 -2.002 -3.312 1.00 0.00 C ATOM 279 O THR A 20 3.191 -3.084 -3.896 1.00 0.00 O ATOM 280 CB THR A 20 4.779 -0.315 -4.207 1.00 0.00 C ATOM 281 OG1 THR A 20 5.100 0.727 -3.271 1.00 0.00 O ATOM 282 CG2 THR A 20 5.382 0.061 -5.560 1.00 0.00 C ATOM 0 H THR A 20 2.707 1.068 -3.590 1.00 0.00 H new ATOM 0 HA THR A 20 3.064 -1.166 -5.243 1.00 0.00 H new ATOM 0 HB THR A 20 5.241 -1.233 -3.845 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.645 1.554 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.414 0.384 -5.421 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.358 -0.805 -6.222 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.804 0.872 -6.003 1.00 0.00 H new ATOM 290 N LEU A 21 2.649 -1.862 -2.075 1.00 0.00 N ATOM 291 CA LEU A 21 2.177 -2.878 -1.114 1.00 0.00 C ATOM 292 C LEU A 21 0.791 -3.493 -1.380 1.00 0.00 C ATOM 293 O LEU A 21 0.826 -4.723 -1.355 1.00 0.00 O ATOM 294 CB LEU A 21 2.381 -2.532 0.373 1.00 0.00 C ATOM 295 CG LEU A 21 3.509 -3.104 1.247 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.441 -2.387 2.586 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.463 -4.572 1.634 1.00 0.00 C ATOM 0 H LEU A 21 2.557 -0.928 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 21 2.879 -3.682 -1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.480 -1.448 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.448 -2.789 0.875 1.00 0.00 H new ATOM 0 HG LEU A 21 4.395 -2.969 0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.227 -2.763 3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.578 -1.317 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.469 -2.566 3.046 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.330 -4.813 2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.551 -4.771 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.475 -5.186 0.734 1.00 0.00 H new ATOM 308 N ILE A 22 -0.182 -2.802 -2.007 1.00 0.00 N ATOM 309 CA ILE A 22 -1.499 -3.231 -2.518 1.00 0.00 C ATOM 310 C ILE A 22 -1.549 -4.145 -3.751 1.00 0.00 C ATOM 311 O ILE A 22 -2.239 -5.169 -3.714 1.00 0.00 O ATOM 312 CB ILE A 22 -2.614 -2.171 -2.441 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.060 -2.602 -2.644 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.450 -0.826 -3.089 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.918 -2.968 -1.457 1.00 0.00 C ATOM 0 H ILE A 22 -0.046 -1.808 -2.189 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.756 -3.958 -1.747 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.412 -2.040 -1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.567 -1.794 -3.172 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.050 -3.463 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.346 -0.229 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.588 -0.317 -2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.297 -0.955 -4.161 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.914 -3.248 -1.800 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.468 -3.808 -0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.993 -2.113 -0.785 1.00 0.00 H new ATOM 326 N VAL A 23 -0.730 -3.783 -4.749 1.00 0.00 N ATOM 327 CA VAL A 23 -0.341 -4.396 -6.012 1.00 0.00 C ATOM 328 C VAL A 23 0.654 -5.549 -5.772 1.00 0.00 C ATOM 329 O VAL A 23 0.605 -6.499 -6.561 1.00 0.00 O ATOM 330 CB VAL A 23 0.105 -3.202 -6.892 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.613 -3.679 -8.244 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.983 -2.296 -7.462 1.00 0.00 C ATOM 0 H VAL A 23 -0.244 -2.891 -4.660 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.130 -4.922 -6.550 1.00 0.00 H new ATOM 0 HB VAL A 23 0.778 -2.707 -6.192 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.919 -2.820 -8.841 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.465 -4.343 -8.099 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.181 -4.216 -8.762 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.524 -1.506 -8.056 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.651 -2.882 -8.093 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.552 -1.852 -6.645 1.00 0.00 H new ATOM 342 N ILE A 24 1.286 -5.570 -4.580 1.00 0.00 N ATOM 343 CA ILE A 24 2.069 -6.647 -3.969 1.00 0.00 C ATOM 344 C ILE A 24 1.358 -7.718 -3.117 1.00 0.00 C ATOM 345 O ILE A 24 1.517 -8.904 -3.422 1.00 0.00 O ATOM 346 CB ILE A 24 3.513 -6.129 -3.702 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.715 -6.417 -4.612 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.074 -6.348 -2.313 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.801 -5.608 -5.877 1.00 0.00 C ATOM 0 H ILE A 24 1.254 -4.754 -3.970 1.00 0.00 H new ATOM 0 HA ILE A 24 2.221 -7.481 -4.654 1.00 0.00 H new ATOM 0 HB ILE A 24 3.170 -5.121 -3.934 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.627 -6.252 -4.038 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.695 -7.473 -4.882 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.084 -5.942 -2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.442 -5.844 -1.582 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.101 -7.416 -2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.690 -5.900 -6.436 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.915 -5.788 -6.485 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.861 -4.549 -5.628 1.00 0.00 H new ATOM 360 N TYR A 25 0.382 -7.257 -2.324 1.00 0.00 N ATOM 361 CA TYR A 25 -0.758 -7.876 -1.620 1.00 0.00 C ATOM 362 C TYR A 25 -1.807 -8.614 -2.477 1.00 0.00 C ATOM 363 O TYR A 25 -1.981 -9.797 -2.173 1.00 0.00 O ATOM 364 CB TYR A 25 -1.194 -6.948 -0.468 1.00 0.00 C ATOM 365 CG TYR A 25 -0.607 -6.988 0.948 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.697 -7.327 1.323 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.442 -6.592 1.995 1.00 0.00 C ATOM 368 CE1 TYR A 25 1.080 -7.360 2.668 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.069 -6.598 3.332 1.00 0.00 C ATOM 370 CZ TYR A 25 0.203 -7.008 3.685 1.00 0.00 C ATOM 371 OH TYR A 25 0.547 -7.063 5.022 1.00 0.00 O ATOM 0 H TYR A 25 0.374 -6.256 -2.126 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.435 -8.797 -1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.046 -5.930 -0.828 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.268 -7.093 -0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.422 -7.568 0.560 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.440 -6.260 1.749 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.084 -7.667 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.769 -6.284 4.092 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.214 -6.773 5.568 1.00 0.00 H new ATOM 380 N HIS A 26 -1.912 -8.212 -3.752 1.00 0.00 N ATOM 381 CA HIS A 26 -2.553 -8.880 -4.890 1.00 0.00 C ATOM 382 C HIS A 26 -1.810 -10.022 -5.593 1.00 0.00 C ATOM 383 O HIS A 26 -2.500 -10.929 -6.071 1.00 0.00 O ATOM 384 CB HIS A 26 -3.085 -7.759 -5.811 1.00 0.00 C ATOM 385 CG HIS A 26 -3.931 -7.852 -7.053 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.265 -8.162 -7.192 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.366 -8.142 -8.233 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.484 -8.685 -8.388 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.330 -8.720 -9.033 1.00 0.00 N ATOM 0 H HIS A 26 -1.508 -7.320 -4.039 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.365 -9.493 -4.498 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.643 -7.099 -5.147 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.194 -7.215 -6.125 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.338 -7.956 -8.509 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.436 -9.023 -8.769 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.178 -9.108 -9.964 1.00 0.00 H new ATOM 397 N ALA A 27 -0.491 -10.093 -5.374 1.00 0.00 N ATOM 398 CA ALA A 27 0.429 -11.173 -5.753 1.00 0.00 C ATOM 399 C ALA A 27 0.725 -12.247 -4.690 1.00 0.00 C ATOM 400 O ALA A 27 0.883 -13.398 -5.109 1.00 0.00 O ATOM 401 CB ALA A 27 1.636 -10.452 -6.341 1.00 0.00 C ATOM 0 H ALA A 27 -0.002 -9.340 -4.890 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.035 -11.836 -6.483 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.380 -11.184 -6.654 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.323 -9.862 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.069 -9.793 -5.588 1.00 0.00 H new ATOM 407 N VAL A 28 0.410 -11.951 -3.419 1.00 0.00 N ATOM 408 CA VAL A 28 0.532 -12.742 -2.191 1.00 0.00 C ATOM 409 C VAL A 28 -0.764 -13.386 -1.660 1.00 0.00 C ATOM 410 O VAL A 28 -0.752 -14.618 -1.598 1.00 0.00 O ATOM 411 CB VAL A 28 1.476 -12.084 -1.141 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.658 -11.261 -1.620 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.121 -11.510 0.225 1.00 0.00 C ATOM 0 H VAL A 28 0.014 -11.035 -3.206 1.00 0.00 H new ATOM 0 HA VAL A 28 1.061 -13.647 -2.491 1.00 0.00 H new ATOM 0 HB VAL A 28 1.605 -13.148 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.207 -10.878 -0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.317 -11.887 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.300 -10.426 -2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.022 -11.126 0.704 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.402 -10.700 0.104 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.685 -12.292 0.846 1.00 0.00 H new