USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 15 CYS SG : rot -131:sc= -1.57 USER MOD Set 1.2: A 18 CYS SG : rot -96:sc= 0.593 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -6.16! C(o=-12!,f=-17!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.32! C(o=-12!,f=-13!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0439 X(o=-0.044,f=-0.22) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.15) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -6.019 -6.292 -3.881 1.00 0.00 N ATOM 150 CA HIS A 13 -5.291 -5.085 -4.256 1.00 0.00 C ATOM 151 C HIS A 13 -3.916 -5.052 -3.596 1.00 0.00 C ATOM 152 O HIS A 13 -3.522 -4.043 -3.012 1.00 0.00 O ATOM 153 CB HIS A 13 -6.088 -3.841 -3.862 1.00 0.00 C ATOM 154 CG HIS A 13 -7.216 -3.532 -4.798 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.064 -3.472 -6.167 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.521 -3.266 -4.554 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.226 -3.181 -6.725 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.127 -3.051 -5.768 1.00 0.00 N ATOM 0 HA HIS A 13 -5.155 -5.094 -5.337 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.488 -3.979 -2.857 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.414 -2.985 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.997 -3.230 -3.585 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.408 -3.069 -7.784 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.112 -2.827 -5.908 1.00 0.00 H new ATOM 166 N GLN A 14 -3.192 -6.163 -3.692 1.00 0.00 N ATOM 167 CA GLN A 14 -1.862 -6.261 -3.103 1.00 0.00 C ATOM 168 C GLN A 14 -0.900 -5.280 -3.764 1.00 0.00 C ATOM 169 O GLN A 14 -0.986 -5.024 -4.966 1.00 0.00 O ATOM 170 CB GLN A 14 -1.326 -7.687 -3.236 1.00 0.00 C ATOM 171 CG GLN A 14 -0.059 -7.938 -2.434 1.00 0.00 C ATOM 172 CD GLN A 14 0.653 -9.210 -2.851 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.770 -9.169 -3.368 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.009 -10.350 -2.628 1.00 0.00 N ATOM 0 H GLN A 14 -3.504 -7.007 -4.172 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.941 -6.007 -2.046 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.096 -8.387 -2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.128 -7.895 -4.287 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.617 -7.091 -2.555 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.310 -7.997 -1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.915 -10.338 -2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.439 -11.238 -2.888 1.00 0.00 H new ATOM 183 N CYS A 15 0.016 -4.732 -2.973 1.00 0.00 N ATOM 184 CA CYS A 15 0.995 -3.778 -3.480 1.00 0.00 C ATOM 185 C CYS A 15 2.276 -4.488 -3.908 1.00 0.00 C ATOM 186 O CYS A 15 2.595 -5.568 -3.409 1.00 0.00 O ATOM 187 CB CYS A 15 1.312 -2.726 -2.416 1.00 0.00 C ATOM 188 SG CYS A 15 2.807 -1.745 -2.763 1.00 0.00 S ATOM 0 H CYS A 15 0.101 -4.933 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 15 0.566 -3.284 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.461 -2.051 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.432 -3.223 -1.453 1.00 0.00 H new ATOM 0 HG CYS A 15 3.560 -1.712 -1.704 1.00 0.00 H new ATOM 193 N ARG A 16 3.006 -3.874 -4.833 1.00 0.00 N ATOM 194 CA ARG A 16 4.251 -4.448 -5.328 1.00 0.00 C ATOM 195 C ARG A 16 5.452 -3.637 -4.849 1.00 0.00 C ATOM 196 O ARG A 16 6.550 -4.169 -4.695 1.00 0.00 O ATOM 197 CB ARG A 16 4.239 -4.505 -6.857 1.00 0.00 C ATOM 198 CG ARG A 16 3.477 -5.695 -7.416 1.00 0.00 C ATOM 199 CD ARG A 16 3.266 -5.567 -8.916 1.00 0.00 C ATOM 200 NE ARG A 16 2.511 -4.365 -9.262 1.00 0.00 N ATOM 201 CZ ARG A 16 1.193 -4.263 -9.134 1.00 0.00 C ATOM 202 NH1 ARG A 16 0.487 -5.286 -8.670 1.00 0.00 N ATOM 203 NH2 ARG A 16 0.577 -3.137 -9.469 1.00 0.00 N ATOM 0 H ARG A 16 2.757 -2.979 -5.255 1.00 0.00 H new ATOM 0 HA ARG A 16 4.337 -5.461 -4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.796 -3.587 -7.243 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.267 -4.540 -7.219 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.025 -6.612 -7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.511 -5.777 -6.917 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.233 -5.544 -9.418 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.737 -6.446 -9.284 1.00 0.00 H new ATOM 0 HE ARG A 16 3.024 -3.560 -9.622 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.956 -6.154 -8.411 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.525 -5.205 -8.573 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.116 -2.348 -9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.435 -3.061 -9.370 1.00 0.00 H new ATOM 217 N GLU A 17 5.232 -2.347 -4.614 1.00 0.00 N ATOM 218 CA GLU A 17 6.297 -1.463 -4.154 1.00 0.00 C ATOM 219 C GLU A 17 6.972 -2.028 -2.907 1.00 0.00 C ATOM 220 O GLU A 17 8.182 -1.894 -2.727 1.00 0.00 O ATOM 221 CB GLU A 17 5.740 -0.069 -3.858 1.00 0.00 C ATOM 222 CG GLU A 17 5.441 0.744 -5.107 1.00 0.00 C ATOM 223 CD GLU A 17 4.367 1.790 -4.878 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.187 1.406 -4.739 1.00 0.00 O ATOM 225 OE2 GLU A 17 4.705 2.991 -4.840 1.00 0.00 O ATOM 0 H GLU A 17 4.327 -1.891 -4.734 1.00 0.00 H new ATOM 0 HA GLU A 17 7.041 -1.389 -4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.826 -0.169 -3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.456 0.476 -3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.354 1.234 -5.444 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.125 0.073 -5.906 1.00 0.00 H new ATOM 232 N CYS A 18 6.179 -2.660 -2.048 1.00 0.00 N ATOM 233 CA CYS A 18 6.697 -3.245 -0.817 1.00 0.00 C ATOM 234 C CYS A 18 6.208 -4.681 -0.649 1.00 0.00 C ATOM 235 O CYS A 18 6.978 -5.573 -0.296 1.00 0.00 O ATOM 236 CB CYS A 18 6.273 -2.406 0.390 1.00 0.00 C ATOM 237 SG CYS A 18 4.482 -2.088 0.481 1.00 0.00 S ATOM 0 H CYS A 18 5.175 -2.780 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 18 7.785 -3.255 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.588 -2.915 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.800 -1.452 0.359 1.00 0.00 H new ATOM 0 HG CYS A 18 4.220 -0.929 -0.045 1.00 0.00 H new ATOM 242 N GLY A 19 4.921 -4.895 -0.905 1.00 0.00 N ATOM 243 CA GLY A 19 4.350 -6.224 -0.777 1.00 0.00 C ATOM 244 C GLY A 19 3.399 -6.335 0.398 1.00 0.00 C ATOM 245 O GLY A 19 3.770 -6.838 1.459 1.00 0.00 O ATOM 0 H GLY A 19 4.264 -4.172 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.820 -6.478 -1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.153 -6.952 -0.661 1.00 0.00 H new ATOM 249 N GLU A 20 2.171 -5.864 0.210 1.00 0.00 N ATOM 250 CA GLU A 20 1.165 -5.912 1.265 1.00 0.00 C ATOM 251 C GLU A 20 -0.227 -6.136 0.681 1.00 0.00 C ATOM 252 O GLU A 20 -0.560 -5.602 -0.378 1.00 0.00 O ATOM 253 CB GLU A 20 1.186 -4.616 2.079 1.00 0.00 C ATOM 254 CG GLU A 20 0.721 -4.792 3.515 1.00 0.00 C ATOM 255 CD GLU A 20 1.284 -3.734 4.444 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.671 -2.655 3.949 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.339 -3.985 5.666 1.00 0.00 O ATOM 0 H GLU A 20 1.848 -5.445 -0.662 1.00 0.00 H new ATOM 0 HA GLU A 20 1.403 -6.749 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.199 -4.214 2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.551 -3.878 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.368 -4.756 3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.018 -5.778 3.871 1.00 0.00 H new ATOM 264 N ILE A 21 -1.034 -6.928 1.378 1.00 0.00 N ATOM 265 CA ILE A 21 -2.389 -7.222 0.929 1.00 0.00 C ATOM 266 C ILE A 21 -3.392 -6.244 1.530 1.00 0.00 C ATOM 267 O ILE A 21 -3.324 -5.919 2.716 1.00 0.00 O ATOM 268 CB ILE A 21 -2.805 -8.658 1.298 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.800 -9.665 0.734 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.206 -8.954 0.781 1.00 0.00 C ATOM 271 CD1 ILE A 21 -2.004 -11.074 1.246 1.00 0.00 C ATOM 0 H ILE A 21 -0.773 -7.378 2.256 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.391 -7.119 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.813 -8.750 2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.873 -9.668 -0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.791 -9.338 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.485 -9.973 1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.913 -8.254 1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.224 -8.847 -0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.257 -11.733 0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.902 -11.085 2.331 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.001 -11.420 0.972 1.00 0.00 H new ATOM 283 N PHE A 22 -4.324 -5.778 0.705 1.00 0.00 N ATOM 284 CA PHE A 22 -5.342 -4.837 1.156 1.00 0.00 C ATOM 285 C PHE A 22 -6.742 -5.375 0.875 1.00 0.00 C ATOM 286 O PHE A 22 -6.908 -6.363 0.159 1.00 0.00 O ATOM 287 CB PHE A 22 -5.156 -3.483 0.467 1.00 0.00 C ATOM 288 CG PHE A 22 -3.778 -2.910 0.635 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.719 -3.386 -0.120 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.543 -1.894 1.548 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.449 -2.861 0.032 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.276 -1.364 1.703 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.228 -1.849 0.945 1.00 0.00 C ATOM 0 H PHE A 22 -4.395 -6.037 -0.279 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.231 -4.708 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.368 -3.593 -0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.885 -2.778 0.866 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.887 -4.177 -0.836 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.358 -1.512 2.145 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.631 -3.242 -0.562 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.105 -0.571 2.416 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.237 -1.437 1.066 1.00 0.00 H new ATOM 303 N PHE A 23 -7.747 -4.718 1.444 1.00 0.00 N ATOM 304 CA PHE A 23 -9.134 -5.130 1.257 1.00 0.00 C ATOM 305 C PHE A 23 -9.939 -4.034 0.566 1.00 0.00 C ATOM 306 O PHE A 23 -10.505 -4.248 -0.506 1.00 0.00 O ATOM 307 CB PHE A 23 -9.772 -5.474 2.605 1.00 0.00 C ATOM 308 CG PHE A 23 -8.835 -6.166 3.553 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.643 -7.536 3.482 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.145 -5.445 4.514 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.782 -8.175 4.354 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.282 -6.078 5.389 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.099 -7.445 5.308 1.00 0.00 C ATOM 0 H PHE A 23 -7.627 -3.898 2.039 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.141 -6.016 0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.135 -4.558 3.070 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.640 -6.111 2.435 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.172 -8.111 2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.283 -4.376 4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.643 -9.244 4.290 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.752 -5.505 6.135 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.424 -7.942 5.989 1.00 0.00 H new ATOM 323 N GLN A 24 -9.984 -2.860 1.187 1.00 0.00 N ATOM 324 CA GLN A 24 -10.720 -1.730 0.632 1.00 0.00 C ATOM 325 C GLN A 24 -9.865 -0.962 -0.369 1.00 0.00 C ATOM 326 O GLN A 24 -8.656 -0.817 -0.186 1.00 0.00 O ATOM 327 CB GLN A 24 -11.180 -0.795 1.752 1.00 0.00 C ATOM 328 CG GLN A 24 -12.355 0.088 1.363 1.00 0.00 C ATOM 329 CD GLN A 24 -13.632 -0.701 1.149 1.00 0.00 C ATOM 330 OE1 GLN A 24 -14.018 -0.984 0.015 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.296 -1.061 2.242 1.00 0.00 N ATOM 0 H GLN A 24 -9.520 -2.666 2.074 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.595 -2.119 0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.457 -1.391 2.621 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.345 -0.163 2.052 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.519 0.833 2.142 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.110 0.631 0.450 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.940 -0.805 3.163 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.162 -1.593 2.160 1.00 0.00 H new ATOM 340 N TYR A 25 -10.499 -0.472 -1.428 1.00 0.00 N ATOM 341 CA TYR A 25 -9.795 0.280 -2.461 1.00 0.00 C ATOM 342 C TYR A 25 -9.198 1.562 -1.890 1.00 0.00 C ATOM 343 O TYR A 25 -8.160 2.036 -2.352 1.00 0.00 O ATOM 344 CB TYR A 25 -10.744 0.615 -3.613 1.00 0.00 C ATOM 345 CG TYR A 25 -10.188 1.639 -4.577 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.858 1.594 -4.977 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.992 2.652 -5.086 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.345 2.528 -5.857 1.00 0.00 C ATOM 349 CE2 TYR A 25 -10.488 3.589 -5.967 1.00 0.00 C ATOM 350 CZ TYR A 25 -9.164 3.523 -6.349 1.00 0.00 C ATOM 351 OH TYR A 25 -8.658 4.455 -7.226 1.00 0.00 O ATOM 0 H TYR A 25 -11.499 -0.582 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.982 -0.341 -2.837 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.975 -0.299 -4.160 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.683 0.987 -3.203 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.214 0.816 -4.594 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.028 2.708 -4.788 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.309 2.479 -6.158 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.127 4.369 -6.355 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.365 5.085 -7.478 1.00 0.00 H new ATOM 361 N VAL A 26 -9.861 2.118 -0.881 1.00 0.00 N ATOM 362 CA VAL A 26 -9.395 3.344 -0.243 1.00 0.00 C ATOM 363 C VAL A 26 -8.122 3.098 0.558 1.00 0.00 C ATOM 364 O VAL A 26 -7.393 4.033 0.887 1.00 0.00 O ATOM 365 CB VAL A 26 -10.470 3.934 0.689 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.063 5.322 1.161 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.819 3.975 -0.012 1.00 0.00 C ATOM 0 H VAL A 26 -10.722 1.739 -0.488 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.185 4.056 -1.041 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.561 3.290 1.564 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.834 5.723 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.120 5.260 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.943 5.979 0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.566 4.395 0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.746 4.595 -0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.113 2.964 -0.295 1.00 0.00 H new ATOM 377 N SER A 27 -7.860 1.832 0.869 1.00 0.00 N ATOM 378 CA SER A 27 -6.676 1.463 1.635 1.00 0.00 C ATOM 379 C SER A 27 -5.454 1.353 0.728 1.00 0.00 C ATOM 380 O SER A 27 -4.322 1.572 1.162 1.00 0.00 O ATOM 381 CB SER A 27 -6.906 0.136 2.361 1.00 0.00 C ATOM 382 OG SER A 27 -8.000 0.228 3.257 1.00 0.00 O ATOM 0 H SER A 27 -8.452 1.045 0.602 1.00 0.00 H new ATOM 0 HA SER A 27 -6.492 2.246 2.371 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.094 -0.653 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.006 -0.143 2.909 1.00 0.00 H new ATOM 0 HG SER A 27 -8.127 -0.633 3.707 1.00 0.00 H new ATOM 388 N LEU A 28 -5.691 1.014 -0.534 1.00 0.00 N ATOM 389 CA LEU A 28 -4.611 0.875 -1.505 1.00 0.00 C ATOM 390 C LEU A 28 -4.143 2.241 -1.998 1.00 0.00 C ATOM 391 O LEU A 28 -2.953 2.553 -1.952 1.00 0.00 O ATOM 392 CB LEU A 28 -5.069 0.022 -2.690 1.00 0.00 C ATOM 393 CG LEU A 28 -4.139 0.003 -3.903 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.864 -0.763 -3.586 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.844 -0.605 -5.106 1.00 0.00 C ATOM 0 H LEU A 28 -6.621 0.830 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.774 0.380 -1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.203 -1.003 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.047 0.380 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.870 1.031 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.214 -0.766 -4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.349 -0.284 -2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.114 -1.789 -3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.167 -0.610 -5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.144 -1.627 -4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.728 -0.014 -5.347 1.00 0.00 H new ATOM 407 N ILE A 29 -5.086 3.050 -2.466 1.00 0.00 N ATOM 408 CA ILE A 29 -4.771 4.383 -2.964 1.00 0.00 C ATOM 409 C ILE A 29 -4.067 5.216 -1.897 1.00 0.00 C ATOM 410 O ILE A 29 -3.147 5.976 -2.197 1.00 0.00 O ATOM 411 CB ILE A 29 -6.038 5.126 -3.426 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.666 6.290 -4.347 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.827 5.626 -2.225 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.847 6.874 -5.090 1.00 0.00 C ATOM 0 H ILE A 29 -6.075 2.806 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.106 4.252 -3.817 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.665 4.431 -3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.195 7.075 -3.755 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.925 5.948 -5.070 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.720 6.149 -2.568 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.119 4.780 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.209 6.308 -1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.509 7.694 -5.723 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.305 6.103 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.579 7.247 -4.374 1.00 0.00 H new ATOM 426 N GLU A 30 -4.507 5.065 -0.652 1.00 0.00 N ATOM 427 CA GLU A 30 -3.918 5.803 0.460 1.00 0.00 C ATOM 428 C GLU A 30 -2.509 5.299 0.762 1.00 0.00 C ATOM 429 O GLU A 30 -1.610 6.083 1.069 1.00 0.00 O ATOM 430 CB GLU A 30 -4.795 5.676 1.707 1.00 0.00 C ATOM 431 CG GLU A 30 -4.438 4.488 2.584 1.00 0.00 C ATOM 432 CD GLU A 30 -3.249 4.764 3.485 1.00 0.00 C ATOM 433 OE1 GLU A 30 -3.202 5.856 4.088 1.00 0.00 O ATOM 434 OE2 GLU A 30 -2.366 3.887 3.586 1.00 0.00 O ATOM 0 H GLU A 30 -5.268 4.439 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.856 6.853 0.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.710 6.590 2.295 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.837 5.590 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.299 4.222 3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.218 3.628 1.952 1.00 0.00 H new ATOM 441 N HIS A 31 -2.325 3.986 0.673 1.00 0.00 N ATOM 442 CA HIS A 31 -1.027 3.376 0.937 1.00 0.00 C ATOM 443 C HIS A 31 0.004 3.827 -0.094 1.00 0.00 C ATOM 444 O HIS A 31 1.144 4.137 0.250 1.00 0.00 O ATOM 445 CB HIS A 31 -1.144 1.852 0.926 1.00 0.00 C ATOM 446 CG HIS A 31 0.169 1.152 0.754 1.00 0.00 C ATOM 447 ND1 HIS A 31 0.895 0.644 1.810 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.885 0.875 -0.361 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.002 0.086 1.353 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.020 0.212 0.038 1.00 0.00 N ATOM 0 H HIS A 31 -3.058 3.324 0.420 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.695 3.699 1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.602 1.524 1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.814 1.553 0.120 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.620 0.691 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.614 1.128 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.763 -0.392 1.952 1.00 0.00 H new ATOM 458 N GLN A 32 -0.405 3.859 -1.358 1.00 0.00 N ATOM 459 CA GLN A 32 0.484 4.269 -2.439 1.00 0.00 C ATOM 460 C GLN A 32 1.325 5.472 -2.023 1.00 0.00 C ATOM 461 O GLN A 32 2.513 5.550 -2.339 1.00 0.00 O ATOM 462 CB GLN A 32 -0.324 4.606 -3.693 1.00 0.00 C ATOM 463 CG GLN A 32 -0.914 3.387 -4.382 1.00 0.00 C ATOM 464 CD GLN A 32 -1.672 3.740 -5.647 1.00 0.00 C ATOM 465 OE1 GLN A 32 -1.386 4.748 -6.294 1.00 0.00 O ATOM 466 NE2 GLN A 32 -2.644 2.911 -6.006 1.00 0.00 N ATOM 0 H GLN A 32 -1.346 3.606 -1.659 1.00 0.00 H new ATOM 0 HA GLN A 32 1.154 3.438 -2.660 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.131 5.287 -3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.318 5.136 -4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.113 2.689 -4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.585 2.874 -3.693 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.847 2.087 -5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.188 3.098 -6.848 1.00 0.00 H new ATOM 475 N VAL A 33 0.702 6.407 -1.314 1.00 0.00 N ATOM 476 CA VAL A 33 1.394 7.606 -0.855 1.00 0.00 C ATOM 477 C VAL A 33 2.661 7.249 -0.085 1.00 0.00 C ATOM 478 O VAL A 33 3.704 7.882 -0.256 1.00 0.00 O ATOM 479 CB VAL A 33 0.487 8.468 0.044 1.00 0.00 C ATOM 480 CG1 VAL A 33 1.249 9.675 0.570 1.00 0.00 C ATOM 481 CG2 VAL A 33 -0.757 8.902 -0.717 1.00 0.00 C ATOM 0 H VAL A 33 -0.281 6.358 -1.045 1.00 0.00 H new ATOM 0 HA VAL A 33 1.661 8.177 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 33 0.172 7.867 0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.593 10.272 1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.107 9.338 1.152 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.594 10.281 -0.268 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.387 9.510 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.464 9.486 -1.589 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.312 8.021 -1.040 1.00 0.00 H new ATOM 491 N LEU A 34 2.564 6.230 0.762 1.00 0.00 N ATOM 492 CA LEU A 34 3.703 5.787 1.558 1.00 0.00 C ATOM 493 C LEU A 34 4.979 5.771 0.723 1.00 0.00 C ATOM 494 O LEU A 34 6.061 6.092 1.216 1.00 0.00 O ATOM 495 CB LEU A 34 3.438 4.394 2.132 1.00 0.00 C ATOM 496 CG LEU A 34 2.280 4.285 3.124 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.840 2.837 3.276 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.677 4.868 4.473 1.00 0.00 C ATOM 0 H LEU A 34 1.709 5.695 0.915 1.00 0.00 H new ATOM 0 HA LEU A 34 3.837 6.492 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.245 3.712 1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.346 4.048 2.625 1.00 0.00 H new ATOM 0 HG LEU A 34 1.439 4.859 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.015 2.780 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.514 2.452 2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.675 2.239 3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.841 4.782 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.534 4.322 4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.941 5.918 4.352 1.00 0.00 H new ATOM 510 N HIS A 35 4.845 5.397 -0.546 1.00 0.00 N ATOM 511 CA HIS A 35 5.987 5.342 -1.452 1.00 0.00 C ATOM 512 C HIS A 35 6.142 6.657 -2.210 1.00 0.00 C ATOM 513 O HIS A 35 6.519 6.667 -3.382 1.00 0.00 O ATOM 514 CB HIS A 35 5.826 4.186 -2.439 1.00 0.00 C ATOM 515 CG HIS A 35 5.550 2.869 -1.781 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.371 2.324 -0.815 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.537 1.989 -1.952 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.875 1.165 -0.423 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.762 0.938 -1.096 1.00 0.00 N ATOM 0 H HIS A 35 3.957 5.128 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 35 6.885 5.178 -0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.012 4.417 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.733 4.101 -3.037 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.227 2.750 -0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.706 2.093 -2.634 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.307 0.513 0.322 1.00 0.00 H new