USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 207 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 187 CYS SG : rot -135:sc= 0.585 USER MOD Set 1.2: A 190 CYS SG : rot -120:sc= 0.681 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.334 K(o=0.93,f=-0.37) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=0.93,f=0.16) USER MOD Single : A 185 LYS NZ :NH3+ -113:sc=-0.00011 (180deg=-0.539) USER MOD Single : A 188 SER OG : rot 180:sc= 0 USER MOD Single : A 191 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= -0.0674 X(o=-0.067,f=-0.067) USER MOD Single : A 199 MET CE :methyl 159:sc= 0 (180deg=-0.0805) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 202 GLN : amide:sc= -0.0291 X(o=-0.029,f=-0.064) USER MOD Single : A 204 TYR OH : rot -16:sc= 0.197 USER MOD Single : A 207 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00752) USER MOD Single : A 208 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.047) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -9.087 -2.144 -23.930 1.00 0.00 N ATOM 233 CA ASP A 182 -9.809 -2.043 -25.212 1.00 0.00 C ATOM 234 C ASP A 182 -9.176 -1.076 -26.248 1.00 0.00 C ATOM 235 O ASP A 182 -9.797 -0.079 -26.633 1.00 0.00 O ATOM 236 CB ASP A 182 -11.294 -1.745 -24.905 1.00 0.00 C ATOM 237 CG ASP A 182 -11.577 -0.341 -24.339 1.00 0.00 C ATOM 238 OD1 ASP A 182 -10.811 0.119 -23.456 1.00 0.00 O ATOM 239 OD2 ASP A 182 -12.593 0.266 -24.757 1.00 0.00 O ATOM 0 HA ASP A 182 -9.728 -3.001 -25.725 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -11.871 -1.873 -25.821 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -11.657 -2.486 -24.193 1.00 0.00 H new ATOM 244 N PRO A 183 -7.942 -1.343 -26.721 1.00 0.00 N ATOM 245 CA PRO A 183 -7.266 -0.528 -27.732 1.00 0.00 C ATOM 246 C PRO A 183 -7.836 -0.776 -29.142 1.00 0.00 C ATOM 247 O PRO A 183 -8.525 -1.769 -29.398 1.00 0.00 O ATOM 248 CB PRO A 183 -5.797 -0.961 -27.658 1.00 0.00 C ATOM 249 CG PRO A 183 -5.901 -2.442 -27.300 1.00 0.00 C ATOM 250 CD PRO A 183 -7.102 -2.478 -26.360 1.00 0.00 C ATOM 0 HA PRO A 183 -7.401 0.537 -27.544 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -5.282 -0.809 -28.606 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -5.247 -0.400 -26.903 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -6.059 -3.062 -28.183 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -4.996 -2.805 -26.814 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -7.649 -3.415 -26.465 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -6.783 -2.410 -25.320 1.00 0.00 H new ATOM 258 N ASP A 184 -7.510 0.108 -30.088 1.00 0.00 N ATOM 259 CA ASP A 184 -7.896 -0.041 -31.497 1.00 0.00 C ATOM 260 C ASP A 184 -7.007 -1.074 -32.223 1.00 0.00 C ATOM 261 O ASP A 184 -5.797 -1.139 -31.982 1.00 0.00 O ATOM 262 CB ASP A 184 -7.850 1.321 -32.208 1.00 0.00 C ATOM 263 CG ASP A 184 -6.431 1.884 -32.366 1.00 0.00 C ATOM 264 OD1 ASP A 184 -5.880 2.374 -31.350 1.00 0.00 O ATOM 265 OD2 ASP A 184 -5.905 1.843 -33.504 1.00 0.00 O ATOM 0 H ASP A 184 -6.969 0.952 -29.899 1.00 0.00 H new ATOM 0 HA ASP A 184 -8.919 -0.416 -31.529 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -8.305 1.222 -33.194 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -8.455 2.034 -31.648 1.00 0.00 H new ATOM 270 N LYS A 185 -7.597 -1.867 -33.127 1.00 0.00 N ATOM 271 CA LYS A 185 -6.932 -2.901 -33.935 1.00 0.00 C ATOM 272 C LYS A 185 -7.461 -2.897 -35.372 1.00 0.00 C ATOM 273 O LYS A 185 -8.542 -2.372 -35.642 1.00 0.00 O ATOM 274 CB LYS A 185 -7.160 -4.276 -33.278 1.00 0.00 C ATOM 275 CG LYS A 185 -6.378 -4.513 -31.978 1.00 0.00 C ATOM 276 CD LYS A 185 -4.863 -4.632 -32.220 1.00 0.00 C ATOM 277 CE LYS A 185 -4.100 -4.987 -30.940 1.00 0.00 C ATOM 278 NZ LYS A 185 -4.109 -3.869 -29.973 1.00 0.00 N ATOM 0 H LYS A 185 -8.596 -1.803 -33.325 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.863 -2.690 -33.977 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -8.224 -4.390 -33.070 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.890 -5.053 -33.993 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.570 -3.692 -31.287 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.740 -5.423 -31.500 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -4.676 -5.395 -32.976 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -4.485 -3.690 -32.617 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -4.548 -5.869 -30.482 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -3.071 -5.245 -31.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -3.144 -3.495 -29.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.736 -3.115 -30.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.453 -4.209 -29.052 1.00 0.00 H new ATOM 292 N PHE A 186 -6.707 -3.500 -36.288 1.00 0.00 N ATOM 293 CA PHE A 186 -7.030 -3.582 -37.716 1.00 0.00 C ATOM 294 C PHE A 186 -6.508 -4.886 -38.346 1.00 0.00 C ATOM 295 O PHE A 186 -5.493 -5.434 -37.905 1.00 0.00 O ATOM 296 CB PHE A 186 -6.423 -2.349 -38.416 1.00 0.00 C ATOM 297 CG PHE A 186 -6.608 -2.295 -39.923 1.00 0.00 C ATOM 298 CD1 PHE A 186 -7.884 -2.063 -40.469 1.00 0.00 C ATOM 299 CD2 PHE A 186 -5.509 -2.478 -40.786 1.00 0.00 C ATOM 300 CE1 PHE A 186 -8.074 -2.062 -41.862 1.00 0.00 C ATOM 301 CE2 PHE A 186 -5.691 -2.436 -42.181 1.00 0.00 C ATOM 302 CZ PHE A 186 -6.975 -2.243 -42.720 1.00 0.00 C ATOM 0 H PHE A 186 -5.827 -3.960 -36.053 1.00 0.00 H new ATOM 0 HA PHE A 186 -8.113 -3.591 -37.842 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -6.864 -1.452 -37.981 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -5.356 -2.318 -38.197 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -8.723 -1.884 -39.813 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -4.525 -2.651 -40.376 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -9.063 -1.922 -42.273 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -4.842 -2.552 -42.839 1.00 0.00 H new ATOM 0 HZ PHE A 186 -7.117 -2.234 -43.791 1.00 0.00 H new ATOM 312 N CYS A 187 -7.192 -5.360 -39.389 1.00 0.00 N ATOM 313 CA CYS A 187 -6.867 -6.554 -40.165 1.00 0.00 C ATOM 314 C CYS A 187 -6.638 -6.158 -41.635 1.00 0.00 C ATOM 315 O CYS A 187 -7.577 -5.913 -42.401 1.00 0.00 O ATOM 316 CB CYS A 187 -7.987 -7.594 -39.992 1.00 0.00 C ATOM 317 SG CYS A 187 -7.470 -9.190 -40.696 1.00 0.00 S ATOM 0 H CYS A 187 -8.032 -4.895 -39.732 1.00 0.00 H new ATOM 0 HA CYS A 187 -5.945 -7.012 -39.807 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -8.223 -7.713 -38.935 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -8.895 -7.247 -40.485 1.00 0.00 H new ATOM 0 HG CYS A 187 -8.438 -9.683 -41.410 1.00 0.00 H new ATOM 322 N SER A 188 -5.367 -6.062 -42.032 1.00 0.00 N ATOM 323 CA SER A 188 -4.947 -5.687 -43.392 1.00 0.00 C ATOM 324 C SER A 188 -5.246 -6.749 -44.462 1.00 0.00 C ATOM 325 O SER A 188 -5.142 -6.462 -45.658 1.00 0.00 O ATOM 326 CB SER A 188 -3.450 -5.352 -43.396 1.00 0.00 C ATOM 327 OG SER A 188 -2.685 -6.453 -42.923 1.00 0.00 O ATOM 0 H SER A 188 -4.582 -6.246 -41.407 1.00 0.00 H new ATOM 0 HA SER A 188 -5.542 -4.815 -43.662 1.00 0.00 H new ATOM 0 HB2 SER A 188 -3.134 -5.091 -44.406 1.00 0.00 H new ATOM 0 HB3 SER A 188 -3.266 -4.480 -42.769 1.00 0.00 H new ATOM 0 HG SER A 188 -1.733 -6.219 -42.935 1.00 0.00 H new ATOM 333 N LEU A 189 -5.642 -7.959 -44.054 1.00 0.00 N ATOM 334 CA LEU A 189 -5.980 -9.081 -44.939 1.00 0.00 C ATOM 335 C LEU A 189 -7.500 -9.196 -45.197 1.00 0.00 C ATOM 336 O LEU A 189 -7.902 -9.903 -46.127 1.00 0.00 O ATOM 337 CB LEU A 189 -5.399 -10.383 -44.349 1.00 0.00 C ATOM 338 CG LEU A 189 -3.881 -10.345 -44.065 1.00 0.00 C ATOM 339 CD1 LEU A 189 -3.412 -11.670 -43.460 1.00 0.00 C ATOM 340 CD2 LEU A 189 -3.050 -10.085 -45.325 1.00 0.00 C ATOM 0 H LEU A 189 -5.740 -8.193 -43.066 1.00 0.00 H new ATOM 0 HA LEU A 189 -5.531 -8.897 -45.915 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -5.923 -10.610 -43.420 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -5.605 -11.201 -45.039 1.00 0.00 H new ATOM 0 HG LEU A 189 -3.728 -9.522 -43.367 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -2.340 -11.623 -43.267 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -3.941 -11.850 -42.524 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -3.620 -12.482 -44.157 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -1.991 -10.069 -45.066 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -3.234 -10.876 -46.052 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -3.333 -9.124 -45.756 1.00 0.00 H new ATOM 352 N CYS A 190 -8.317 -8.478 -44.413 1.00 0.00 N ATOM 353 CA CYS A 190 -9.785 -8.455 -44.470 1.00 0.00 C ATOM 354 C CYS A 190 -10.387 -7.035 -44.586 1.00 0.00 C ATOM 355 O CYS A 190 -11.591 -6.903 -44.832 1.00 0.00 O ATOM 356 CB CYS A 190 -10.328 -9.115 -43.184 1.00 0.00 C ATOM 357 SG CYS A 190 -9.815 -10.850 -42.987 1.00 0.00 S ATOM 0 H CYS A 190 -7.952 -7.865 -43.684 1.00 0.00 H new ATOM 0 HA CYS A 190 -10.077 -8.993 -45.372 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -9.988 -8.544 -42.320 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.417 -9.065 -43.191 1.00 0.00 H new ATOM 0 HG CYS A 190 -10.868 -11.611 -42.937 1.00 0.00 H new ATOM 362 N HIS A 191 -9.582 -5.980 -44.386 1.00 0.00 N ATOM 363 CA HIS A 191 -10.004 -4.570 -44.341 1.00 0.00 C ATOM 364 C HIS A 191 -11.109 -4.359 -43.284 1.00 0.00 C ATOM 365 O HIS A 191 -12.206 -3.873 -43.573 1.00 0.00 O ATOM 366 CB HIS A 191 -10.319 -4.046 -45.754 1.00 0.00 C ATOM 367 CG HIS A 191 -10.351 -2.539 -45.831 1.00 0.00 C ATOM 368 ND1 HIS A 191 -9.251 -1.712 -45.965 1.00 0.00 N ATOM 369 CD2 HIS A 191 -11.463 -1.744 -45.771 1.00 0.00 C ATOM 370 CE1 HIS A 191 -9.685 -0.437 -45.985 1.00 0.00 C ATOM 371 NE2 HIS A 191 -11.028 -0.435 -45.867 1.00 0.00 N ATOM 0 H HIS A 191 -8.578 -6.090 -44.245 1.00 0.00 H new ATOM 0 HA HIS A 191 -9.179 -3.945 -43.998 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -9.571 -4.424 -46.451 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -11.283 -4.441 -46.076 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -12.486 -2.076 -45.668 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -9.060 0.439 -46.080 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -11.623 0.393 -45.851 1.00 0.00 H new ATOM 380 N ALA A 192 -10.806 -4.768 -42.048 1.00 0.00 N ATOM 381 CA ALA A 192 -11.694 -4.731 -40.882 1.00 0.00 C ATOM 382 C ALA A 192 -11.009 -4.050 -39.682 1.00 0.00 C ATOM 383 O ALA A 192 -9.801 -4.197 -39.497 1.00 0.00 O ATOM 384 CB ALA A 192 -12.105 -6.175 -40.552 1.00 0.00 C ATOM 0 H ALA A 192 -9.889 -5.153 -41.822 1.00 0.00 H new ATOM 0 HA ALA A 192 -12.581 -4.139 -41.107 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -12.767 -6.176 -39.686 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -12.624 -6.610 -41.406 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -11.216 -6.764 -40.329 1.00 0.00 H new ATOM 390 N THR A 193 -11.776 -3.317 -38.868 1.00 0.00 N ATOM 391 CA THR A 193 -11.287 -2.534 -37.710 1.00 0.00 C ATOM 392 C THR A 193 -12.031 -2.931 -36.431 1.00 0.00 C ATOM 393 O THR A 193 -13.218 -3.270 -36.486 1.00 0.00 O ATOM 394 CB THR A 193 -11.475 -1.024 -37.972 1.00 0.00 C ATOM 395 OG1 THR A 193 -10.991 -0.672 -39.254 1.00 0.00 O ATOM 396 CG2 THR A 193 -10.734 -0.129 -36.976 1.00 0.00 C ATOM 0 H THR A 193 -12.786 -3.245 -38.994 1.00 0.00 H new ATOM 0 HA THR A 193 -10.227 -2.749 -37.578 1.00 0.00 H new ATOM 0 HB THR A 193 -12.548 -0.861 -37.875 1.00 0.00 H new ATOM 0 HG1 THR A 193 -11.121 0.288 -39.400 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.913 0.917 -37.224 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.095 -0.330 -35.967 1.00 0.00 H new ATOM 0 HG23 THR A 193 -9.665 -0.336 -37.026 1.00 0.00 H new ATOM 404 N PHE A 194 -11.356 -2.885 -35.275 1.00 0.00 N ATOM 405 CA PHE A 194 -11.912 -3.287 -33.974 1.00 0.00 C ATOM 406 C PHE A 194 -11.500 -2.314 -32.859 1.00 0.00 C ATOM 407 O PHE A 194 -10.478 -1.634 -32.966 1.00 0.00 O ATOM 408 CB PHE A 194 -11.457 -4.724 -33.632 1.00 0.00 C ATOM 409 CG PHE A 194 -11.307 -5.647 -34.831 1.00 0.00 C ATOM 410 CD1 PHE A 194 -12.436 -6.263 -35.403 1.00 0.00 C ATOM 411 CD2 PHE A 194 -10.046 -5.795 -35.444 1.00 0.00 C ATOM 412 CE1 PHE A 194 -12.305 -7.003 -36.592 1.00 0.00 C ATOM 413 CE2 PHE A 194 -9.917 -6.528 -36.634 1.00 0.00 C ATOM 414 CZ PHE A 194 -11.048 -7.126 -37.210 1.00 0.00 C ATOM 0 H PHE A 194 -10.390 -2.562 -35.215 1.00 0.00 H new ATOM 0 HA PHE A 194 -12.999 -3.260 -34.046 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -10.502 -4.673 -33.109 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -12.176 -5.163 -32.941 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -13.402 -6.168 -34.929 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -9.174 -5.342 -34.995 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -13.171 -7.477 -37.031 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -8.950 -6.631 -37.105 1.00 0.00 H new ATOM 0 HZ PHE A 194 -10.953 -7.682 -38.131 1.00 0.00 H new ATOM 424 N ASN A 195 -12.291 -2.256 -31.783 1.00 0.00 N ATOM 425 CA ASN A 195 -12.082 -1.365 -30.630 1.00 0.00 C ATOM 426 C ASN A 195 -12.363 -2.064 -29.278 1.00 0.00 C ATOM 427 O ASN A 195 -12.641 -1.405 -28.277 1.00 0.00 O ATOM 428 CB ASN A 195 -12.946 -0.100 -30.827 1.00 0.00 C ATOM 429 CG ASN A 195 -12.547 0.719 -32.045 1.00 0.00 C ATOM 430 OD1 ASN A 195 -13.092 0.574 -33.131 1.00 0.00 O ATOM 431 ND2 ASN A 195 -11.593 1.613 -31.905 1.00 0.00 N ATOM 0 H ASN A 195 -13.119 -2.843 -31.684 1.00 0.00 H new ATOM 0 HA ASN A 195 -11.030 -1.082 -30.586 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -13.991 -0.394 -30.922 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -12.870 0.525 -29.937 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -11.308 2.184 -32.701 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -11.138 1.735 -31.001 1.00 0.00 H new ATOM 438 N ASP A 196 -12.301 -3.400 -29.232 1.00 0.00 N ATOM 439 CA ASP A 196 -12.518 -4.230 -28.036 1.00 0.00 C ATOM 440 C ASP A 196 -11.572 -5.448 -28.060 1.00 0.00 C ATOM 441 O ASP A 196 -11.232 -5.925 -29.149 1.00 0.00 O ATOM 442 CB ASP A 196 -13.986 -4.688 -27.980 1.00 0.00 C ATOM 443 CG ASP A 196 -14.950 -3.538 -27.674 1.00 0.00 C ATOM 444 OD1 ASP A 196 -15.059 -3.173 -26.479 1.00 0.00 O ATOM 445 OD2 ASP A 196 -15.593 -3.040 -28.629 1.00 0.00 O ATOM 0 H ASP A 196 -12.090 -3.957 -30.060 1.00 0.00 H new ATOM 0 HA ASP A 196 -12.301 -3.641 -27.145 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -14.258 -5.141 -28.933 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -14.093 -5.460 -27.218 1.00 0.00 H new ATOM 450 N PRO A 197 -11.139 -5.971 -26.893 1.00 0.00 N ATOM 451 CA PRO A 197 -10.168 -7.066 -26.834 1.00 0.00 C ATOM 452 C PRO A 197 -10.692 -8.370 -27.429 1.00 0.00 C ATOM 453 O PRO A 197 -10.031 -9.001 -28.253 1.00 0.00 O ATOM 454 CB PRO A 197 -9.838 -7.258 -25.343 1.00 0.00 C ATOM 455 CG PRO A 197 -10.993 -6.596 -24.592 1.00 0.00 C ATOM 456 CD PRO A 197 -11.501 -5.527 -25.552 1.00 0.00 C ATOM 0 HA PRO A 197 -9.292 -6.810 -27.430 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -9.757 -8.315 -25.090 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.885 -6.795 -25.087 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.774 -7.316 -24.349 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.658 -6.159 -23.651 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -12.580 -5.405 -25.462 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -11.051 -4.559 -25.329 1.00 0.00 H new ATOM 464 N VAL A 198 -11.886 -8.780 -27.001 1.00 0.00 N ATOM 465 CA VAL A 198 -12.517 -10.033 -27.428 1.00 0.00 C ATOM 466 C VAL A 198 -12.951 -9.951 -28.889 1.00 0.00 C ATOM 467 O VAL A 198 -12.746 -10.910 -29.625 1.00 0.00 O ATOM 468 CB VAL A 198 -13.670 -10.398 -26.474 1.00 0.00 C ATOM 469 CG1 VAL A 198 -14.389 -11.688 -26.884 1.00 0.00 C ATOM 470 CG2 VAL A 198 -13.117 -10.597 -25.052 1.00 0.00 C ATOM 0 H VAL A 198 -12.451 -8.246 -26.340 1.00 0.00 H new ATOM 0 HA VAL A 198 -11.790 -10.843 -27.372 1.00 0.00 H new ATOM 0 HB VAL A 198 -14.385 -9.576 -26.516 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -15.192 -11.897 -26.177 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -14.807 -11.570 -27.884 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -13.680 -12.516 -26.883 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -13.933 -10.855 -24.377 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -12.382 -11.402 -25.057 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -12.644 -9.675 -24.713 1.00 0.00 H new ATOM 480 N MET A 199 -13.478 -8.810 -29.350 1.00 0.00 N ATOM 481 CA MET A 199 -13.865 -8.630 -30.758 1.00 0.00 C ATOM 482 C MET A 199 -12.653 -8.762 -31.695 1.00 0.00 C ATOM 483 O MET A 199 -12.731 -9.459 -32.709 1.00 0.00 O ATOM 484 CB MET A 199 -14.572 -7.279 -30.935 1.00 0.00 C ATOM 485 CG MET A 199 -15.302 -7.199 -32.281 1.00 0.00 C ATOM 486 SD MET A 199 -16.496 -5.838 -32.431 1.00 0.00 S ATOM 487 CE MET A 199 -15.400 -4.400 -32.305 1.00 0.00 C ATOM 0 H MET A 199 -13.648 -7.992 -28.765 1.00 0.00 H new ATOM 0 HA MET A 199 -14.562 -9.422 -31.032 1.00 0.00 H new ATOM 0 HB2 MET A 199 -15.285 -7.131 -30.124 1.00 0.00 H new ATOM 0 HB3 MET A 199 -13.841 -6.473 -30.868 1.00 0.00 H new ATOM 0 HG2 MET A 199 -14.560 -7.100 -33.074 1.00 0.00 H new ATOM 0 HG3 MET A 199 -15.825 -8.140 -32.450 1.00 0.00 H new ATOM 0 HE1 MET A 199 -15.891 -3.529 -32.739 1.00 0.00 H new ATOM 0 HE2 MET A 199 -15.175 -4.205 -31.256 1.00 0.00 H new ATOM 0 HE3 MET A 199 -14.474 -4.600 -32.844 1.00 0.00 H new ATOM 497 N ALA A 200 -11.519 -8.152 -31.327 1.00 0.00 N ATOM 498 CA ALA A 200 -10.265 -8.273 -32.070 1.00 0.00 C ATOM 499 C ALA A 200 -9.784 -9.733 -32.107 1.00 0.00 C ATOM 500 O ALA A 200 -9.561 -10.296 -33.180 1.00 0.00 O ATOM 501 CB ALA A 200 -9.204 -7.388 -31.401 1.00 0.00 C ATOM 0 H ALA A 200 -11.449 -7.558 -30.501 1.00 0.00 H new ATOM 0 HA ALA A 200 -10.429 -7.949 -33.098 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -8.264 -7.471 -31.947 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -9.538 -6.351 -31.409 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -9.055 -7.714 -30.371 1.00 0.00 H new ATOM 507 N GLN A 201 -9.646 -10.357 -30.931 1.00 0.00 N ATOM 508 CA GLN A 201 -9.168 -11.735 -30.805 1.00 0.00 C ATOM 509 C GLN A 201 -10.054 -12.751 -31.545 1.00 0.00 C ATOM 510 O GLN A 201 -9.529 -13.632 -32.227 1.00 0.00 O ATOM 511 CB GLN A 201 -9.035 -12.110 -29.320 1.00 0.00 C ATOM 512 CG GLN A 201 -7.835 -11.415 -28.658 1.00 0.00 C ATOM 513 CD GLN A 201 -7.803 -11.641 -27.147 1.00 0.00 C ATOM 514 OE1 GLN A 201 -7.748 -12.761 -26.653 1.00 0.00 O ATOM 515 NE2 GLN A 201 -7.835 -10.593 -26.351 1.00 0.00 N ATOM 0 H GLN A 201 -9.864 -9.916 -30.037 1.00 0.00 H new ATOM 0 HA GLN A 201 -8.189 -11.779 -31.283 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -9.949 -11.836 -28.793 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -8.925 -13.190 -29.227 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -6.911 -11.788 -29.100 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -7.877 -10.345 -28.864 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -7.881 -9.654 -26.746 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -7.814 -10.720 -25.339 1.00 0.00 H new ATOM 524 N GLN A 202 -11.384 -12.620 -31.449 1.00 0.00 N ATOM 525 CA GLN A 202 -12.346 -13.498 -32.125 1.00 0.00 C ATOM 526 C GLN A 202 -12.241 -13.400 -33.651 1.00 0.00 C ATOM 527 O GLN A 202 -12.357 -14.424 -34.327 1.00 0.00 O ATOM 528 CB GLN A 202 -13.782 -13.178 -31.671 1.00 0.00 C ATOM 529 CG GLN A 202 -14.107 -13.706 -30.263 1.00 0.00 C ATOM 530 CD GLN A 202 -14.273 -15.225 -30.228 1.00 0.00 C ATOM 531 OE1 GLN A 202 -13.339 -15.979 -29.989 1.00 0.00 O ATOM 532 NE2 GLN A 202 -15.463 -15.738 -30.466 1.00 0.00 N ATOM 0 H GLN A 202 -11.827 -11.890 -30.891 1.00 0.00 H new ATOM 0 HA GLN A 202 -12.101 -14.522 -31.843 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -13.929 -12.098 -31.689 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -14.485 -13.608 -32.384 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -13.311 -13.415 -29.577 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -15.023 -13.236 -29.905 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -16.252 -15.124 -30.667 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -15.595 -16.749 -30.449 1.00 0.00 H new ATOM 541 N HIS A 203 -11.984 -12.207 -34.206 1.00 0.00 N ATOM 542 CA HIS A 203 -11.811 -12.046 -35.653 1.00 0.00 C ATOM 543 C HIS A 203 -10.630 -12.892 -36.155 1.00 0.00 C ATOM 544 O HIS A 203 -10.805 -13.728 -37.040 1.00 0.00 O ATOM 545 CB HIS A 203 -11.630 -10.565 -36.031 1.00 0.00 C ATOM 546 CG HIS A 203 -11.518 -10.375 -37.527 1.00 0.00 C ATOM 547 ND1 HIS A 203 -12.565 -10.198 -38.407 1.00 0.00 N ATOM 548 CD2 HIS A 203 -10.372 -10.456 -38.280 1.00 0.00 C ATOM 549 CE1 HIS A 203 -12.065 -10.204 -39.657 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.734 -10.383 -39.630 1.00 0.00 N ATOM 0 H HIS A 203 -11.892 -11.342 -33.674 1.00 0.00 H new ATOM 0 HA HIS A 203 -12.717 -12.402 -36.142 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -12.475 -9.988 -35.654 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -10.735 -10.173 -35.547 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -9.367 -10.558 -37.897 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -12.652 -10.082 -40.555 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -10.110 -10.452 -40.434 1.00 0.00 H new ATOM 558 N TYR A 204 -9.444 -12.717 -35.562 1.00 0.00 N ATOM 559 CA TYR A 204 -8.205 -13.413 -35.942 1.00 0.00 C ATOM 560 C TYR A 204 -8.224 -14.957 -35.856 1.00 0.00 C ATOM 561 O TYR A 204 -7.290 -15.598 -36.346 1.00 0.00 O ATOM 562 CB TYR A 204 -7.036 -12.832 -35.127 1.00 0.00 C ATOM 563 CG TYR A 204 -6.839 -11.325 -35.244 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.864 -10.700 -36.508 1.00 0.00 C ATOM 565 CD2 TYR A 204 -6.618 -10.546 -34.089 1.00 0.00 C ATOM 566 CE1 TYR A 204 -6.693 -9.308 -36.618 1.00 0.00 C ATOM 567 CE2 TYR A 204 -6.435 -9.153 -34.196 1.00 0.00 C ATOM 568 CZ TYR A 204 -6.469 -8.529 -35.462 1.00 0.00 C ATOM 569 OH TYR A 204 -6.261 -7.187 -35.554 1.00 0.00 O ATOM 0 H TYR A 204 -9.314 -12.071 -34.784 1.00 0.00 H new ATOM 0 HA TYR A 204 -8.085 -13.226 -37.009 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -7.189 -13.080 -34.077 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -6.116 -13.326 -35.440 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -7.015 -11.294 -37.397 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -6.589 -11.019 -33.119 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -6.733 -8.835 -37.588 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -6.268 -8.561 -33.308 1.00 0.00 H new ATOM 0 HH TYR A 204 -6.043 -6.953 -36.480 1.00 0.00 H new ATOM 579 N VAL A 205 -9.263 -15.570 -35.271 1.00 0.00 N ATOM 580 CA VAL A 205 -9.412 -17.039 -35.141 1.00 0.00 C ATOM 581 C VAL A 205 -10.740 -17.578 -35.700 1.00 0.00 C ATOM 582 O VAL A 205 -10.990 -18.783 -35.635 1.00 0.00 O ATOM 583 CB VAL A 205 -9.196 -17.514 -33.685 1.00 0.00 C ATOM 584 CG1 VAL A 205 -7.841 -17.055 -33.128 1.00 0.00 C ATOM 585 CG2 VAL A 205 -10.306 -17.056 -32.731 1.00 0.00 C ATOM 0 H VAL A 205 -10.043 -15.054 -34.864 1.00 0.00 H new ATOM 0 HA VAL A 205 -8.622 -17.462 -35.762 1.00 0.00 H new ATOM 0 HB VAL A 205 -9.219 -18.602 -33.737 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -7.730 -17.410 -32.103 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -7.038 -17.463 -33.742 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -7.792 -15.966 -33.142 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -10.096 -17.422 -31.726 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -10.349 -15.967 -32.719 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -11.263 -17.454 -33.069 1.00 0.00 H new ATOM 595 N GLY A 206 -11.596 -16.716 -36.259 1.00 0.00 N ATOM 596 CA GLY A 206 -12.894 -17.103 -36.820 1.00 0.00 C ATOM 597 C GLY A 206 -12.803 -17.597 -38.267 1.00 0.00 C ATOM 598 O GLY A 206 -11.950 -17.154 -39.040 1.00 0.00 O ATOM 0 H GLY A 206 -11.404 -15.717 -36.335 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -13.330 -17.888 -36.202 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -13.571 -16.249 -36.776 1.00 0.00 H new ATOM 602 N LYS A 207 -13.706 -18.506 -38.660 1.00 0.00 N ATOM 603 CA LYS A 207 -13.768 -19.089 -40.017 1.00 0.00 C ATOM 604 C LYS A 207 -13.834 -18.027 -41.124 1.00 0.00 C ATOM 605 O LYS A 207 -13.192 -18.187 -42.162 1.00 0.00 O ATOM 606 CB LYS A 207 -14.945 -20.081 -40.073 1.00 0.00 C ATOM 607 CG LYS A 207 -15.013 -20.866 -41.394 1.00 0.00 C ATOM 608 CD LYS A 207 -16.084 -21.965 -41.309 1.00 0.00 C ATOM 609 CE LYS A 207 -16.206 -22.760 -42.614 1.00 0.00 C ATOM 610 NZ LYS A 207 -16.815 -21.952 -43.694 1.00 0.00 N ATOM 0 H LYS A 207 -14.428 -18.866 -38.037 1.00 0.00 H new ATOM 0 HA LYS A 207 -12.839 -19.625 -40.212 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -14.859 -20.784 -39.244 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.878 -19.536 -39.933 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -15.243 -20.188 -42.216 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -14.042 -21.311 -41.610 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -15.840 -22.645 -40.493 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -17.047 -21.513 -41.070 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -15.219 -23.100 -42.927 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -16.810 -23.651 -42.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -16.928 -22.539 -44.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -17.746 -21.606 -43.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -16.200 -21.142 -43.911 1.00 0.00 H new ATOM 624 N LYS A 208 -14.554 -16.922 -40.886 1.00 0.00 N ATOM 625 CA LYS A 208 -14.673 -15.783 -41.816 1.00 0.00 C ATOM 626 C LYS A 208 -13.305 -15.191 -42.172 1.00 0.00 C ATOM 627 O LYS A 208 -13.027 -14.996 -43.352 1.00 0.00 O ATOM 628 CB LYS A 208 -15.646 -14.744 -41.222 1.00 0.00 C ATOM 629 CG LYS A 208 -16.089 -13.647 -42.209 1.00 0.00 C ATOM 630 CD LYS A 208 -15.164 -12.416 -42.251 1.00 0.00 C ATOM 631 CE LYS A 208 -15.637 -11.381 -43.280 1.00 0.00 C ATOM 632 NZ LYS A 208 -16.933 -10.774 -42.903 1.00 0.00 N ATOM 0 H LYS A 208 -15.083 -16.789 -40.024 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.087 -16.131 -42.762 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -16.531 -15.263 -40.854 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -15.172 -14.271 -40.362 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -16.147 -14.077 -43.209 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -17.095 -13.321 -41.944 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -15.127 -11.956 -41.264 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -14.149 -12.732 -42.494 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -14.885 -10.598 -43.378 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -15.730 -11.857 -44.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -17.149 -9.988 -43.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -17.684 -11.491 -42.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -16.878 -10.415 -41.928 1.00 0.00 H new ATOM 646 N HIS A 209 -12.436 -14.961 -41.181 1.00 0.00 N ATOM 647 CA HIS A 209 -11.067 -14.458 -41.388 1.00 0.00 C ATOM 648 C HIS A 209 -10.236 -15.435 -42.221 1.00 0.00 C ATOM 649 O HIS A 209 -9.597 -15.028 -43.189 1.00 0.00 O ATOM 650 CB HIS A 209 -10.409 -14.188 -40.027 1.00 0.00 C ATOM 651 CG HIS A 209 -8.930 -13.860 -40.070 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.369 -12.612 -40.365 1.00 0.00 N ATOM 653 CD2 HIS A 209 -7.919 -14.735 -39.784 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.040 -12.769 -40.264 1.00 0.00 C ATOM 655 NE2 HIS A 209 -6.740 -14.034 -39.915 1.00 0.00 N ATOM 0 H HIS A 209 -12.664 -15.120 -40.199 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.116 -13.524 -41.948 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -10.933 -13.361 -39.548 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.551 -15.064 -39.395 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -8.024 -15.774 -39.509 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.313 -11.990 -40.438 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -5.802 -14.409 -39.772 1.00 0.00 H new