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 -63:sc= 0.568 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.022 X(o=-0.022,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.042 13.485 3.079 1.00 0.00 N ATOM 127 CA LEU A 10 1.226 12.052 3.327 1.00 0.00 C ATOM 128 C LEU A 10 0.520 11.115 2.337 1.00 0.00 C ATOM 129 O LEU A 10 1.298 10.350 1.772 1.00 0.00 O ATOM 130 CB LEU A 10 0.979 11.810 4.820 1.00 0.00 C ATOM 131 CG LEU A 10 0.864 10.459 5.555 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.775 10.300 6.768 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.587 10.239 5.950 1.00 0.00 C ATOM 0 HA LEU A 10 2.254 11.764 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.779 12.345 5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.051 12.336 5.044 1.00 0.00 H new ATOM 0 HG LEU A 10 1.207 9.699 4.853 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.619 9.318 7.214 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.815 10.396 6.457 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.543 11.072 7.501 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.682 9.286 6.471 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.912 11.046 6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.210 10.227 5.056 1.00 0.00 H new ATOM 144 N ALA A 11 -0.748 11.284 1.936 1.00 0.00 N ATOM 145 CA ALA A 11 -1.536 10.422 1.044 1.00 0.00 C ATOM 146 C ALA A 11 -1.142 10.254 -0.434 1.00 0.00 C ATOM 147 O ALA A 11 -1.443 9.211 -1.024 1.00 0.00 O ATOM 148 CB ALA A 11 -2.972 10.905 1.118 1.00 0.00 C ATOM 0 H ALA A 11 -1.291 12.088 2.251 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.342 9.420 1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.596 10.291 0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.330 10.827 2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.023 11.944 0.794 1.00 0.00 H new ATOM 154 N ILE A 12 -0.172 11.094 -0.803 1.00 0.00 N ATOM 155 CA ILE A 12 0.817 11.044 -1.890 1.00 0.00 C ATOM 156 C ILE A 12 2.149 10.389 -1.478 1.00 0.00 C ATOM 157 O ILE A 12 2.195 9.220 -1.862 1.00 0.00 O ATOM 158 CB ILE A 12 0.741 12.383 -2.687 1.00 0.00 C ATOM 159 CG1 ILE A 12 0.109 12.400 -4.097 1.00 0.00 C ATOM 160 CG2 ILE A 12 1.933 13.333 -2.779 1.00 0.00 C ATOM 161 CD1 ILE A 12 -1.386 12.556 -4.260 1.00 0.00 C ATOM 0 H ILE A 12 -0.042 11.952 -0.267 1.00 0.00 H new ATOM 0 HA ILE A 12 0.592 10.313 -2.666 1.00 0.00 H new ATOM 0 HB ILE A 12 0.051 12.753 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.581 13.211 -4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.392 11.469 -4.589 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.661 14.201 -3.380 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.216 13.659 -1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.774 12.818 -3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.640 12.545 -5.320 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.895 11.734 -3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.703 13.502 -3.821 1.00 0.00 H new ATOM 172 N THR A 13 2.905 10.844 -0.466 1.00 0.00 N ATOM 173 CA THR A 13 4.196 10.353 0.072 1.00 0.00 C ATOM 174 C THR A 13 4.393 8.853 0.386 1.00 0.00 C ATOM 175 O THR A 13 5.016 8.167 -0.428 1.00 0.00 O ATOM 176 CB THR A 13 4.770 11.455 1.009 1.00 0.00 C ATOM 177 OG1 THR A 13 6.078 11.829 0.551 1.00 0.00 O ATOM 178 CG2 THR A 13 4.741 11.653 2.530 1.00 0.00 C ATOM 0 H THR A 13 2.594 11.661 0.060 1.00 0.00 H new ATOM 0 HA THR A 13 4.896 10.225 -0.754 1.00 0.00 H new ATOM 0 HB THR A 13 3.845 12.018 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.567 12.265 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.270 12.571 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.707 11.723 2.868 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.225 10.806 3.016 1.00 0.00 H new ATOM 186 N PHE A 14 3.532 8.395 1.296 1.00 0.00 N ATOM 187 CA PHE A 14 2.890 7.148 1.744 1.00 0.00 C ATOM 188 C PHE A 14 2.132 6.244 0.775 1.00 0.00 C ATOM 189 O PHE A 14 2.356 5.032 0.872 1.00 0.00 O ATOM 190 CB PHE A 14 2.242 7.490 3.103 1.00 0.00 C ATOM 191 CG PHE A 14 0.908 6.980 3.602 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.235 7.519 3.034 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.756 5.894 4.458 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.459 6.888 3.166 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.474 5.272 4.620 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.587 5.754 3.951 1.00 0.00 C ATOM 0 H PHE A 14 3.166 9.118 1.916 1.00 0.00 H new ATOM 0 HA PHE A 14 3.661 6.383 1.838 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.971 7.198 3.859 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.171 8.577 3.131 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.170 8.444 2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.611 5.528 5.007 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.323 7.283 2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.563 4.412 5.268 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.540 5.253 4.040 1.00 0.00 H new ATOM 205 N GLY A 15 1.623 6.880 -0.280 1.00 0.00 N ATOM 206 CA GLY A 15 0.556 6.448 -1.170 1.00 0.00 C ATOM 207 C GLY A 15 0.998 5.860 -2.499 1.00 0.00 C ATOM 208 O GLY A 15 0.335 4.865 -2.800 1.00 0.00 O ATOM 0 H GLY A 15 1.983 7.794 -0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.047 5.705 -0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.092 7.301 -1.370 1.00 0.00 H new ATOM 212 N ILE A 16 2.126 6.306 -3.086 1.00 0.00 N ATOM 213 CA ILE A 16 3.060 5.553 -3.904 1.00 0.00 C ATOM 214 C ILE A 16 3.743 4.319 -3.271 1.00 0.00 C ATOM 215 O ILE A 16 3.717 3.307 -3.983 1.00 0.00 O ATOM 216 CB ILE A 16 3.921 6.379 -4.893 1.00 0.00 C ATOM 217 CG1 ILE A 16 4.776 7.632 -4.634 1.00 0.00 C ATOM 218 CG2 ILE A 16 3.491 6.281 -6.354 1.00 0.00 C ATOM 219 CD1 ILE A 16 4.094 8.912 -4.251 1.00 0.00 C ATOM 0 H ILE A 16 2.418 7.278 -2.985 1.00 0.00 H new ATOM 0 HA ILE A 16 2.357 5.050 -4.568 1.00 0.00 H new ATOM 0 HB ILE A 16 4.716 5.767 -4.467 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.486 7.388 -3.844 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.357 7.826 -5.536 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.152 6.892 -6.969 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.547 5.243 -6.681 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.466 6.638 -6.456 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.841 9.693 -4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.407 9.210 -5.043 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.538 8.765 -3.325 1.00 0.00 H new ATOM 230 N VAL A 17 4.014 4.290 -1.942 1.00 0.00 N ATOM 231 CA VAL A 17 4.483 3.199 -1.077 1.00 0.00 C ATOM 232 C VAL A 17 3.398 2.183 -0.669 1.00 0.00 C ATOM 233 O VAL A 17 3.768 1.001 -0.672 1.00 0.00 O ATOM 234 CB VAL A 17 5.326 3.641 0.156 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.687 2.977 0.268 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.862 5.058 0.144 1.00 0.00 C ATOM 0 H VAL A 17 3.891 5.140 -1.392 1.00 0.00 H new ATOM 0 HA VAL A 17 5.169 2.676 -1.743 1.00 0.00 H new ATOM 0 HB VAL A 17 4.581 3.416 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.200 3.347 1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.560 1.897 0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.279 3.210 -0.617 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.430 5.240 1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.511 5.194 -0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.031 5.761 0.088 1.00 0.00 H new ATOM 246 N MET A 18 2.144 2.601 -0.376 1.00 0.00 N ATOM 247 CA MET A 18 0.896 1.827 -0.321 1.00 0.00 C ATOM 248 C MET A 18 0.372 1.236 -1.639 1.00 0.00 C ATOM 249 O MET A 18 0.164 0.021 -1.591 1.00 0.00 O ATOM 250 CB MET A 18 -0.175 2.653 0.397 1.00 0.00 C ATOM 251 CG MET A 18 -0.761 2.175 1.729 1.00 0.00 C ATOM 252 SD MET A 18 -2.423 2.700 2.213 1.00 0.00 S ATOM 253 CE MET A 18 -3.662 1.846 1.236 1.00 0.00 C ATOM 0 H MET A 18 1.972 3.581 -0.152 1.00 0.00 H new ATOM 0 HA MET A 18 1.148 0.928 0.241 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.244 3.645 0.567 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.007 2.773 -0.296 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.754 1.085 1.716 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.077 2.489 2.518 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.656 2.174 1.541 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.513 2.073 0.180 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.571 0.771 1.392 1.00 0.00 H new ATOM 261 N MET A 19 0.499 1.914 -2.795 1.00 0.00 N ATOM 262 CA MET A 19 0.232 1.467 -4.162 1.00 0.00 C ATOM 263 C MET A 19 1.157 0.388 -4.733 1.00 0.00 C ATOM 264 O MET A 19 0.557 -0.568 -5.230 1.00 0.00 O ATOM 265 CB MET A 19 0.107 2.661 -5.138 1.00 0.00 C ATOM 266 CG MET A 19 -1.200 3.421 -5.338 1.00 0.00 C ATOM 267 SD MET A 19 -1.242 4.602 -6.704 1.00 0.00 S ATOM 268 CE MET A 19 -2.932 5.175 -6.543 1.00 0.00 C ATOM 0 H MET A 19 0.823 2.881 -2.787 1.00 0.00 H new ATOM 0 HA MET A 19 -0.728 0.960 -4.068 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.851 3.395 -4.830 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.408 2.295 -6.119 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.998 2.694 -5.490 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.428 3.956 -4.416 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.139 5.918 -7.313 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.614 4.333 -6.658 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.072 5.623 -5.559 1.00 0.00 H new ATOM 276 N THR A 20 2.372 0.292 -4.177 1.00 0.00 N ATOM 277 CA THR A 20 3.330 -0.809 -4.280 1.00 0.00 C ATOM 278 C THR A 20 3.153 -2.013 -3.341 1.00 0.00 C ATOM 279 O THR A 20 3.235 -3.096 -3.920 1.00 0.00 O ATOM 280 CB THR A 20 4.806 -0.342 -4.263 1.00 0.00 C ATOM 281 OG1 THR A 20 5.124 0.779 -3.422 1.00 0.00 O ATOM 282 CG2 THR A 20 5.456 -0.073 -5.621 1.00 0.00 C ATOM 0 H THR A 20 2.737 1.047 -3.596 1.00 0.00 H new ATOM 0 HA THR A 20 3.069 -1.195 -5.266 1.00 0.00 H new ATOM 0 HB THR A 20 5.231 -1.247 -3.829 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.636 1.570 -3.732 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.487 0.247 -5.474 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.441 -0.984 -6.219 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.904 0.710 -6.140 1.00 0.00 H new ATOM 290 N LEU A 21 2.662 -1.883 -2.096 1.00 0.00 N ATOM 291 CA LEU A 21 2.159 -2.895 -1.143 1.00 0.00 C ATOM 292 C LEU A 21 0.768 -3.497 -1.429 1.00 0.00 C ATOM 293 O LEU A 21 0.764 -4.723 -1.319 1.00 0.00 O ATOM 294 CB LEU A 21 2.334 -2.554 0.352 1.00 0.00 C ATOM 295 CG LEU A 21 3.437 -3.100 1.272 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.360 -2.340 2.588 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.347 -4.551 1.713 1.00 0.00 C ATOM 0 H LEU A 21 2.600 -0.953 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 21 2.860 -3.701 -1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.419 -1.468 0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.391 -2.822 0.829 1.00 0.00 H new ATOM 0 HG LEU A 21 4.337 -2.991 0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.132 -2.705 3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.513 -1.277 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.380 -2.493 3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.194 -4.789 2.357 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.419 -4.707 2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.364 -5.199 0.837 1.00 0.00 H new ATOM 308 N ILE A 22 -0.198 -2.816 -2.083 1.00 0.00 N ATOM 309 CA ILE A 22 -1.506 -3.249 -2.618 1.00 0.00 C ATOM 310 C ILE A 22 -1.514 -4.212 -3.813 1.00 0.00 C ATOM 311 O ILE A 22 -2.266 -5.192 -3.800 1.00 0.00 O ATOM 312 CB ILE A 22 -2.621 -2.184 -2.641 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.059 -2.589 -2.938 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.393 -0.836 -3.262 1.00 0.00 C ATOM 315 CD1 ILE A 22 -5.004 -2.943 -1.815 1.00 0.00 C ATOM 0 H ILE A 22 -0.060 -1.823 -2.272 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.800 -3.917 -1.808 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.495 -2.077 -1.564 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.515 -1.771 -3.496 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.019 -3.448 -3.608 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.299 -0.237 -3.174 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.574 -0.333 -2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.140 -0.959 -4.315 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.979 -3.203 -2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.607 -3.792 -1.259 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.110 -2.089 -1.146 1.00 0.00 H new ATOM 326 N VAL A 23 -0.716 -3.844 -4.826 1.00 0.00 N ATOM 327 CA VAL A 23 -0.288 -4.487 -6.062 1.00 0.00 C ATOM 328 C VAL A 23 0.726 -5.612 -5.774 1.00 0.00 C ATOM 329 O VAL A 23 0.729 -6.585 -6.535 1.00 0.00 O ATOM 330 CB VAL A 23 0.160 -3.315 -6.967 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.652 -3.832 -8.310 1.00 0.00 C ATOM 332 CG2 VAL A 23 -0.910 -2.397 -7.557 1.00 0.00 C ATOM 0 H VAL A 23 -0.285 -2.921 -4.776 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.061 -5.042 -6.594 1.00 0.00 H new ATOM 0 HB VAL A 23 0.835 -2.812 -6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.962 -2.992 -8.932 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.499 -4.501 -8.154 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.152 -4.374 -8.808 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.434 -1.628 -8.166 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.590 -2.982 -8.177 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.470 -1.925 -6.750 1.00 0.00 H new ATOM 342 N ILE A 24 1.316 -5.593 -4.563 1.00 0.00 N ATOM 343 CA ILE A 24 2.053 -6.666 -3.894 1.00 0.00 C ATOM 344 C ILE A 24 1.307 -7.709 -3.037 1.00 0.00 C ATOM 345 O ILE A 24 1.489 -8.897 -3.320 1.00 0.00 O ATOM 346 CB ILE A 24 3.496 -6.164 -3.595 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.729 -6.464 -4.458 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.004 -6.375 -2.185 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.825 -5.747 -5.779 1.00 0.00 C ATOM 0 H ILE A 24 1.282 -4.753 -3.985 1.00 0.00 H new ATOM 0 HA ILE A 24 2.190 -7.524 -4.552 1.00 0.00 H new ATOM 0 HB ILE A 24 3.172 -5.159 -3.866 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.618 -6.223 -3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.756 -7.536 -4.651 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.018 -5.985 -2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.355 -5.852 -1.482 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.005 -7.440 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.740 -6.046 -6.290 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.964 -6.004 -6.396 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.840 -4.671 -5.608 1.00 0.00 H new ATOM 360 N TYR A 25 0.260 -7.242 -2.344 1.00 0.00 N ATOM 361 CA TYR A 25 -0.878 -7.876 -1.650 1.00 0.00 C ATOM 362 C TYR A 25 -1.861 -8.649 -2.553 1.00 0.00 C ATOM 363 O TYR A 25 -1.856 -9.861 -2.333 1.00 0.00 O ATOM 364 CB TYR A 25 -1.335 -6.935 -0.512 1.00 0.00 C ATOM 365 CG TYR A 25 -0.828 -7.018 0.932 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.479 -7.270 1.366 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.701 -6.599 1.939 1.00 0.00 C ATOM 368 CE1 TYR A 25 0.828 -7.204 2.718 1.00 0.00 C ATOM 369 CE2 TYR A 25 -1.362 -6.507 3.282 1.00 0.00 C ATOM 370 CZ TYR A 25 -0.082 -6.822 3.695 1.00 0.00 C ATOM 371 OH TYR A 25 0.220 -6.800 5.044 1.00 0.00 O ATOM 0 H TYR A 25 0.178 -6.231 -2.239 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.605 -8.783 -1.111 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.119 -5.922 -0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.420 -7.029 -0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.236 -7.522 0.638 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.707 -6.329 1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.836 -7.458 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.099 -6.189 4.004 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.564 -6.500 5.550 1.00 0.00 H new ATOM 380 N HIS A 26 -2.042 -8.204 -3.807 1.00 0.00 N ATOM 381 CA HIS A 26 -2.598 -8.891 -4.981 1.00 0.00 C ATOM 382 C HIS A 26 -1.770 -9.955 -5.716 1.00 0.00 C ATOM 383 O HIS A 26 -2.336 -10.749 -6.479 1.00 0.00 O ATOM 384 CB HIS A 26 -3.143 -7.760 -5.879 1.00 0.00 C ATOM 385 CG HIS A 26 -3.938 -7.816 -7.155 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.264 -8.140 -7.330 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.326 -8.098 -8.315 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.439 -8.667 -8.530 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.267 -8.680 -9.145 1.00 0.00 N ATOM 0 H HIS A 26 -1.772 -7.250 -4.047 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.364 -9.580 -4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.750 -7.152 -5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.263 -7.170 -6.135 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.291 -7.906 -8.556 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.374 -9.024 -8.937 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.088 -9.056 -10.076 1.00 0.00 H new ATOM 397 N ALA A 27 -0.487 -10.035 -5.345 1.00 0.00 N ATOM 398 CA ALA A 27 0.435 -11.140 -5.623 1.00 0.00 C ATOM 399 C ALA A 27 0.568 -12.200 -4.518 1.00 0.00 C ATOM 400 O ALA A 27 0.313 -13.331 -4.936 1.00 0.00 O ATOM 401 CB ALA A 27 1.721 -10.547 -6.190 1.00 0.00 C ATOM 0 H ALA A 27 -0.040 -9.288 -4.813 1.00 0.00 H new ATOM 0 HA ALA A 27 0.006 -11.786 -6.389 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.427 -11.349 -6.407 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.497 -10.003 -7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.159 -9.865 -5.462 1.00 0.00 H new ATOM 407 N VAL A 28 0.373 -11.837 -3.238 1.00 0.00 N ATOM 408 CA VAL A 28 0.503 -12.621 -2.003 1.00 0.00 C ATOM 409 C VAL A 28 -0.788 -13.243 -1.434 1.00 0.00 C ATOM 410 O VAL A 28 -0.863 -14.470 -1.530 1.00 0.00 O ATOM 411 CB VAL A 28 1.524 -12.017 -0.993 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.644 -11.134 -1.510 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.260 -11.461 0.400 1.00 0.00 C ATOM 0 H VAL A 28 0.089 -10.881 -3.023 1.00 0.00 H new ATOM 0 HA VAL A 28 0.986 -13.546 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 28 1.696 -13.084 -0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.260 -10.801 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.259 -11.699 -2.211 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.220 -10.267 -2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.197 -11.117 0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.563 -10.626 0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.831 -12.242 1.028 1.00 0.00 H new