USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 -136:sc= 0.582 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.586 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.523 K(o=0.65,f=-0.44) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=0.65,f=0.095) USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.0859 X(o=0.086,f=-0.0082) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 202 GLN : amide:sc= -0.0641 X(o=-0.064,f=-0.092) USER MOD Single : A 204 TYR OH : rot -11:sc= 0.079 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0596) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -16.092 0.990 -26.600 1.00 0.00 N ATOM 233 CA ASP A 182 -16.682 0.204 -27.696 1.00 0.00 C ATOM 234 C ASP A 182 -16.733 0.993 -29.031 1.00 0.00 C ATOM 235 O ASP A 182 -17.814 1.365 -29.499 1.00 0.00 O ATOM 236 CB ASP A 182 -18.055 -0.332 -27.230 1.00 0.00 C ATOM 237 CG ASP A 182 -19.142 0.736 -26.995 1.00 0.00 C ATOM 238 OD1 ASP A 182 -18.838 1.782 -26.369 1.00 0.00 O ATOM 239 OD2 ASP A 182 -20.302 0.491 -27.404 1.00 0.00 O ATOM 0 HA ASP A 182 -16.044 -0.650 -27.924 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -18.421 -1.039 -27.975 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -17.912 -0.889 -26.304 1.00 0.00 H new ATOM 244 N PRO A 183 -15.571 1.289 -29.649 1.00 0.00 N ATOM 245 CA PRO A 183 -15.489 2.051 -30.896 1.00 0.00 C ATOM 246 C PRO A 183 -15.842 1.205 -32.131 1.00 0.00 C ATOM 247 O PRO A 183 -15.801 -0.029 -32.103 1.00 0.00 O ATOM 248 CB PRO A 183 -14.028 2.514 -30.963 1.00 0.00 C ATOM 249 CG PRO A 183 -13.272 1.360 -30.309 1.00 0.00 C ATOM 250 CD PRO A 183 -14.233 0.909 -29.210 1.00 0.00 C ATOM 0 HA PRO A 183 -16.203 2.874 -30.902 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -13.703 2.678 -31.990 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -13.877 3.451 -30.427 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -13.063 0.559 -31.018 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -12.314 1.683 -29.902 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -14.167 -0.168 -29.055 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -13.987 1.384 -28.260 1.00 0.00 H new ATOM 258 N ASP A 184 -16.132 1.876 -33.248 1.00 0.00 N ATOM 259 CA ASP A 184 -16.361 1.220 -34.540 1.00 0.00 C ATOM 260 C ASP A 184 -15.011 0.753 -35.124 1.00 0.00 C ATOM 261 O ASP A 184 -14.039 1.517 -35.142 1.00 0.00 O ATOM 262 CB ASP A 184 -17.066 2.193 -35.499 1.00 0.00 C ATOM 263 CG ASP A 184 -17.421 1.532 -36.838 1.00 0.00 C ATOM 264 OD1 ASP A 184 -16.549 1.534 -37.739 1.00 0.00 O ATOM 265 OD2 ASP A 184 -18.564 1.033 -36.969 1.00 0.00 O ATOM 0 H ASP A 184 -16.215 2.892 -33.283 1.00 0.00 H new ATOM 0 HA ASP A 184 -17.002 0.349 -34.404 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -17.975 2.569 -35.029 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -16.421 3.053 -35.680 1.00 0.00 H new ATOM 270 N LYS A 185 -14.949 -0.488 -35.617 1.00 0.00 N ATOM 271 CA LYS A 185 -13.764 -1.108 -36.223 1.00 0.00 C ATOM 272 C LYS A 185 -14.156 -1.842 -37.506 1.00 0.00 C ATOM 273 O LYS A 185 -15.323 -2.181 -37.705 1.00 0.00 O ATOM 274 CB LYS A 185 -13.113 -2.067 -35.208 1.00 0.00 C ATOM 275 CG LYS A 185 -12.428 -1.396 -34.005 1.00 0.00 C ATOM 276 CD LYS A 185 -11.179 -0.597 -34.404 1.00 0.00 C ATOM 277 CE LYS A 185 -10.476 -0.058 -33.155 1.00 0.00 C ATOM 278 NZ LYS A 185 -9.246 0.679 -33.515 1.00 0.00 N ATOM 0 H LYS A 185 -15.754 -1.114 -35.605 1.00 0.00 H new ATOM 0 HA LYS A 185 -13.039 -0.338 -36.486 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -13.879 -2.747 -34.835 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -12.375 -2.675 -35.731 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -13.138 -0.731 -33.512 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -12.149 -2.159 -33.279 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -10.497 -1.232 -34.969 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -11.460 0.229 -35.057 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -11.152 0.600 -32.609 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -10.227 -0.884 -32.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -8.789 1.034 -32.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -8.594 0.042 -34.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -9.489 1.480 -34.132 1.00 0.00 H new ATOM 292 N PHE A 186 -13.179 -2.093 -38.371 1.00 0.00 N ATOM 293 CA PHE A 186 -13.375 -2.739 -39.671 1.00 0.00 C ATOM 294 C PHE A 186 -12.172 -3.608 -40.067 1.00 0.00 C ATOM 295 O PHE A 186 -11.034 -3.335 -39.669 1.00 0.00 O ATOM 296 CB PHE A 186 -13.629 -1.630 -40.713 1.00 0.00 C ATOM 297 CG PHE A 186 -13.840 -2.101 -42.143 1.00 0.00 C ATOM 298 CD1 PHE A 186 -14.998 -2.822 -42.482 1.00 0.00 C ATOM 299 CD2 PHE A 186 -12.886 -1.815 -43.140 1.00 0.00 C ATOM 300 CE1 PHE A 186 -15.181 -3.308 -43.789 1.00 0.00 C ATOM 301 CE2 PHE A 186 -13.091 -2.258 -44.460 1.00 0.00 C ATOM 302 CZ PHE A 186 -14.229 -3.020 -44.782 1.00 0.00 C ATOM 0 H PHE A 186 -12.206 -1.849 -38.187 1.00 0.00 H new ATOM 0 HA PHE A 186 -14.230 -3.414 -39.619 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -14.507 -1.062 -40.404 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -12.783 -0.943 -40.698 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -15.754 -3.004 -41.732 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -11.997 -1.255 -42.891 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -16.051 -3.901 -44.029 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -12.373 -2.012 -45.228 1.00 0.00 H new ATOM 0 HZ PHE A 186 -14.371 -3.383 -45.789 1.00 0.00 H new ATOM 312 N CYS A 187 -12.435 -4.635 -40.875 1.00 0.00 N ATOM 313 CA CYS A 187 -11.466 -5.569 -41.433 1.00 0.00 C ATOM 314 C CYS A 187 -11.596 -5.535 -42.965 1.00 0.00 C ATOM 315 O CYS A 187 -12.540 -6.078 -43.550 1.00 0.00 O ATOM 316 CB CYS A 187 -11.701 -6.967 -40.841 1.00 0.00 C ATOM 317 SG CYS A 187 -10.364 -8.089 -41.350 1.00 0.00 S ATOM 0 H CYS A 187 -13.387 -4.847 -41.173 1.00 0.00 H new ATOM 0 HA CYS A 187 -10.444 -5.290 -41.175 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -11.744 -6.908 -39.753 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -12.662 -7.357 -41.177 1.00 0.00 H new ATOM 0 HG CYS A 187 -10.870 -9.231 -41.712 1.00 0.00 H new ATOM 322 N SER A 188 -10.660 -4.846 -43.623 1.00 0.00 N ATOM 323 CA SER A 188 -10.633 -4.694 -45.084 1.00 0.00 C ATOM 324 C SER A 188 -10.289 -5.990 -45.830 1.00 0.00 C ATOM 325 O SER A 188 -10.578 -6.101 -47.024 1.00 0.00 O ATOM 326 CB SER A 188 -9.658 -3.579 -45.483 1.00 0.00 C ATOM 327 OG SER A 188 -8.358 -3.825 -44.968 1.00 0.00 O ATOM 0 H SER A 188 -9.889 -4.372 -43.152 1.00 0.00 H new ATOM 0 HA SER A 188 -11.647 -4.427 -45.383 1.00 0.00 H new ATOM 0 HB2 SER A 188 -9.613 -3.503 -46.569 1.00 0.00 H new ATOM 0 HB3 SER A 188 -10.024 -2.622 -45.111 1.00 0.00 H new ATOM 0 HG SER A 188 -7.756 -3.100 -45.239 1.00 0.00 H new ATOM 333 N LEU A 189 -9.708 -6.983 -45.144 1.00 0.00 N ATOM 334 CA LEU A 189 -9.356 -8.279 -45.726 1.00 0.00 C ATOM 335 C LEU A 189 -10.569 -9.231 -45.785 1.00 0.00 C ATOM 336 O LEU A 189 -10.687 -10.010 -46.736 1.00 0.00 O ATOM 337 CB LEU A 189 -8.200 -8.936 -44.944 1.00 0.00 C ATOM 338 CG LEU A 189 -6.843 -8.202 -45.018 1.00 0.00 C ATOM 339 CD1 LEU A 189 -6.696 -7.066 -44.000 1.00 0.00 C ATOM 340 CD2 LEU A 189 -5.706 -9.190 -44.744 1.00 0.00 C ATOM 0 H LEU A 189 -9.467 -6.905 -44.156 1.00 0.00 H new ATOM 0 HA LEU A 189 -9.029 -8.093 -46.749 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.493 -9.016 -43.897 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -8.064 -9.952 -45.316 1.00 0.00 H new ATOM 0 HG LEU A 189 -6.798 -7.776 -46.020 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -5.718 -6.599 -44.114 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -7.475 -6.322 -44.170 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.791 -7.467 -42.991 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -4.750 -8.669 -44.797 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.830 -9.621 -43.750 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -5.727 -9.985 -45.489 1.00 0.00 H new ATOM 352 N CYS A 190 -11.461 -9.151 -44.792 1.00 0.00 N ATOM 353 CA CYS A 190 -12.654 -9.990 -44.630 1.00 0.00 C ATOM 354 C CYS A 190 -13.980 -9.269 -44.963 1.00 0.00 C ATOM 355 O CYS A 190 -15.037 -9.910 -44.993 1.00 0.00 O ATOM 356 CB CYS A 190 -12.687 -10.464 -43.163 1.00 0.00 C ATOM 357 SG CYS A 190 -11.191 -11.389 -42.690 1.00 0.00 S ATOM 0 H CYS A 190 -11.366 -8.466 -44.042 1.00 0.00 H new ATOM 0 HA CYS A 190 -12.579 -10.816 -45.337 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -12.797 -9.599 -42.508 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -13.563 -11.094 -43.009 1.00 0.00 H new ATOM 0 HG CYS A 190 -11.441 -12.664 -42.723 1.00 0.00 H new ATOM 362 N HIS A 191 -13.943 -7.946 -45.184 1.00 0.00 N ATOM 363 CA HIS A 191 -15.109 -7.075 -45.407 1.00 0.00 C ATOM 364 C HIS A 191 -16.137 -7.226 -44.264 1.00 0.00 C ATOM 365 O HIS A 191 -17.309 -7.545 -44.480 1.00 0.00 O ATOM 366 CB HIS A 191 -15.661 -7.270 -46.833 1.00 0.00 C ATOM 367 CG HIS A 191 -16.548 -6.137 -47.288 1.00 0.00 C ATOM 368 ND1 HIS A 191 -17.918 -6.053 -47.123 1.00 0.00 N ATOM 369 CD2 HIS A 191 -16.139 -5.003 -47.935 1.00 0.00 C ATOM 370 CE1 HIS A 191 -18.335 -4.889 -47.656 1.00 0.00 C ATOM 371 NE2 HIS A 191 -17.267 -4.236 -48.156 1.00 0.00 N ATOM 0 H HIS A 191 -13.063 -7.431 -45.214 1.00 0.00 H new ATOM 0 HA HIS A 191 -14.811 -6.027 -45.364 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -14.827 -7.371 -47.528 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.224 -8.202 -46.873 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -15.127 -4.755 -48.219 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -19.356 -4.537 -47.679 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -17.288 -3.328 -48.620 1.00 0.00 H new ATOM 380 N ALA A 192 -15.663 -7.027 -43.030 1.00 0.00 N ATOM 381 CA ALA A 192 -16.423 -7.182 -41.784 1.00 0.00 C ATOM 382 C ALA A 192 -16.282 -5.946 -40.874 1.00 0.00 C ATOM 383 O ALA A 192 -15.220 -5.326 -40.832 1.00 0.00 O ATOM 384 CB ALA A 192 -15.928 -8.457 -41.084 1.00 0.00 C ATOM 0 H ALA A 192 -14.698 -6.741 -42.864 1.00 0.00 H new ATOM 0 HA ALA A 192 -17.486 -7.271 -42.009 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -16.477 -8.597 -40.153 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -16.091 -9.316 -41.735 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -14.864 -8.363 -40.867 1.00 0.00 H new ATOM 390 N THR A 193 -17.346 -5.599 -40.140 1.00 0.00 N ATOM 391 CA THR A 193 -17.422 -4.416 -39.252 1.00 0.00 C ATOM 392 C THR A 193 -17.776 -4.829 -37.819 1.00 0.00 C ATOM 393 O THR A 193 -18.518 -5.795 -37.618 1.00 0.00 O ATOM 394 CB THR A 193 -18.472 -3.411 -39.775 1.00 0.00 C ATOM 395 OG1 THR A 193 -18.339 -3.205 -41.169 1.00 0.00 O ATOM 396 CG2 THR A 193 -18.366 -2.024 -39.139 1.00 0.00 C ATOM 0 H THR A 193 -18.207 -6.145 -40.142 1.00 0.00 H new ATOM 0 HA THR A 193 -16.442 -3.940 -39.248 1.00 0.00 H new ATOM 0 HB THR A 193 -19.427 -3.866 -39.514 1.00 0.00 H new ATOM 0 HG1 THR A 193 -19.017 -2.566 -41.471 1.00 0.00 H new ATOM 0 HG21 THR A 193 -19.135 -1.373 -39.555 1.00 0.00 H new ATOM 0 HG22 THR A 193 -18.505 -2.106 -38.061 1.00 0.00 H new ATOM 0 HG23 THR A 193 -17.382 -1.603 -39.347 1.00 0.00 H new ATOM 404 N PHE A 194 -17.264 -4.103 -36.817 1.00 0.00 N ATOM 405 CA PHE A 194 -17.450 -4.397 -35.389 1.00 0.00 C ATOM 406 C PHE A 194 -17.730 -3.109 -34.600 1.00 0.00 C ATOM 407 O PHE A 194 -17.279 -2.032 -34.989 1.00 0.00 O ATOM 408 CB PHE A 194 -16.191 -5.110 -34.841 1.00 0.00 C ATOM 409 CG PHE A 194 -15.465 -5.985 -35.852 1.00 0.00 C ATOM 410 CD1 PHE A 194 -15.992 -7.238 -36.217 1.00 0.00 C ATOM 411 CD2 PHE A 194 -14.332 -5.486 -36.525 1.00 0.00 C ATOM 412 CE1 PHE A 194 -15.412 -7.966 -37.271 1.00 0.00 C ATOM 413 CE2 PHE A 194 -13.750 -6.215 -37.574 1.00 0.00 C ATOM 414 CZ PHE A 194 -14.297 -7.450 -37.954 1.00 0.00 C ATOM 0 H PHE A 194 -16.694 -3.273 -36.981 1.00 0.00 H new ATOM 0 HA PHE A 194 -18.312 -5.054 -35.271 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -15.497 -4.357 -34.468 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -16.481 -5.726 -33.990 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -16.843 -7.641 -35.687 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -13.909 -4.537 -36.232 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -15.824 -8.923 -37.556 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -12.883 -5.826 -38.087 1.00 0.00 H new ATOM 0 HZ PHE A 194 -13.861 -8.005 -38.772 1.00 0.00 H new ATOM 424 N ASN A 195 -18.466 -3.214 -33.489 1.00 0.00 N ATOM 425 CA ASN A 195 -18.843 -2.080 -32.627 1.00 0.00 C ATOM 426 C ASN A 195 -18.746 -2.415 -31.121 1.00 0.00 C ATOM 427 O ASN A 195 -19.420 -1.815 -30.285 1.00 0.00 O ATOM 428 CB ASN A 195 -20.226 -1.555 -33.076 1.00 0.00 C ATOM 429 CG ASN A 195 -20.080 -0.531 -34.188 1.00 0.00 C ATOM 430 OD1 ASN A 195 -19.740 0.618 -33.951 1.00 0.00 O ATOM 431 ND2 ASN A 195 -20.336 -0.892 -35.425 1.00 0.00 N ATOM 0 H ASN A 195 -18.826 -4.107 -33.153 1.00 0.00 H new ATOM 0 HA ASN A 195 -18.123 -1.271 -32.751 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -20.841 -2.386 -33.420 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -20.742 -1.106 -32.228 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -20.250 -0.214 -36.182 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -20.620 -1.850 -35.628 1.00 0.00 H new ATOM 438 N ASP A 196 -17.882 -3.369 -30.764 1.00 0.00 N ATOM 439 CA ASP A 196 -17.589 -3.798 -29.390 1.00 0.00 C ATOM 440 C ASP A 196 -16.113 -4.234 -29.288 1.00 0.00 C ATOM 441 O ASP A 196 -15.554 -4.721 -30.279 1.00 0.00 O ATOM 442 CB ASP A 196 -18.533 -4.941 -28.976 1.00 0.00 C ATOM 443 CG ASP A 196 -19.928 -4.436 -28.593 1.00 0.00 C ATOM 444 OD1 ASP A 196 -20.041 -3.820 -27.507 1.00 0.00 O ATOM 445 OD2 ASP A 196 -20.882 -4.691 -29.366 1.00 0.00 O ATOM 0 H ASP A 196 -17.342 -3.889 -31.456 1.00 0.00 H new ATOM 0 HA ASP A 196 -17.753 -2.964 -28.707 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -18.620 -5.652 -29.797 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -18.100 -5.479 -28.133 1.00 0.00 H new ATOM 450 N PRO A 197 -15.465 -4.077 -28.115 1.00 0.00 N ATOM 451 CA PRO A 197 -14.044 -4.390 -27.949 1.00 0.00 C ATOM 452 C PRO A 197 -13.729 -5.868 -28.171 1.00 0.00 C ATOM 453 O PRO A 197 -12.811 -6.223 -28.911 1.00 0.00 O ATOM 454 CB PRO A 197 -13.691 -3.978 -26.510 1.00 0.00 C ATOM 455 CG PRO A 197 -15.030 -3.892 -25.778 1.00 0.00 C ATOM 456 CD PRO A 197 -16.027 -3.553 -26.877 1.00 0.00 C ATOM 0 HA PRO A 197 -13.456 -3.855 -28.694 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -13.032 -4.709 -26.041 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -13.170 -3.021 -26.491 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -15.279 -4.834 -25.289 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -15.013 -3.125 -25.003 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -16.999 -4.001 -26.671 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -16.180 -2.476 -26.945 1.00 0.00 H new ATOM 464 N VAL A 198 -14.508 -6.738 -27.526 1.00 0.00 N ATOM 465 CA VAL A 198 -14.339 -8.193 -27.594 1.00 0.00 C ATOM 466 C VAL A 198 -14.725 -8.718 -28.977 1.00 0.00 C ATOM 467 O VAL A 198 -14.033 -9.582 -29.499 1.00 0.00 O ATOM 468 CB VAL A 198 -15.114 -8.866 -26.446 1.00 0.00 C ATOM 469 CG1 VAL A 198 -14.995 -10.395 -26.472 1.00 0.00 C ATOM 470 CG2 VAL A 198 -14.561 -8.371 -25.097 1.00 0.00 C ATOM 0 H VAL A 198 -15.286 -6.449 -26.933 1.00 0.00 H new ATOM 0 HA VAL A 198 -13.288 -8.449 -27.458 1.00 0.00 H new ATOM 0 HB VAL A 198 -16.163 -8.600 -26.573 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -15.560 -10.818 -25.641 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -15.393 -10.775 -27.413 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -13.947 -10.680 -26.380 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -15.108 -8.846 -24.283 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -13.504 -8.626 -25.021 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -14.679 -7.289 -25.030 1.00 0.00 H new ATOM 480 N MET A 199 -15.758 -8.162 -29.620 1.00 0.00 N ATOM 481 CA MET A 199 -16.155 -8.532 -30.989 1.00 0.00 C ATOM 482 C MET A 199 -15.016 -8.256 -31.985 1.00 0.00 C ATOM 483 O MET A 199 -14.662 -9.131 -32.778 1.00 0.00 O ATOM 484 CB MET A 199 -17.419 -7.741 -31.363 1.00 0.00 C ATOM 485 CG MET A 199 -18.015 -8.108 -32.724 1.00 0.00 C ATOM 486 SD MET A 199 -19.362 -6.993 -33.213 1.00 0.00 S ATOM 487 CE MET A 199 -19.903 -7.791 -34.750 1.00 0.00 C ATOM 0 H MET A 199 -16.347 -7.439 -29.206 1.00 0.00 H new ATOM 0 HA MET A 199 -16.367 -9.600 -31.033 1.00 0.00 H new ATOM 0 HB2 MET A 199 -18.174 -7.902 -30.594 1.00 0.00 H new ATOM 0 HB3 MET A 199 -17.182 -6.677 -31.359 1.00 0.00 H new ATOM 0 HG2 MET A 199 -17.231 -8.080 -33.481 1.00 0.00 H new ATOM 0 HG3 MET A 199 -18.388 -9.131 -32.690 1.00 0.00 H new ATOM 0 HE1 MET A 199 -20.730 -7.227 -35.181 1.00 0.00 H new ATOM 0 HE2 MET A 199 -19.074 -7.817 -35.458 1.00 0.00 H new ATOM 0 HE3 MET A 199 -20.230 -8.809 -34.536 1.00 0.00 H new ATOM 497 N ALA A 200 -14.407 -7.066 -31.907 1.00 0.00 N ATOM 498 CA ALA A 200 -13.258 -6.694 -32.730 1.00 0.00 C ATOM 499 C ALA A 200 -12.069 -7.634 -32.473 1.00 0.00 C ATOM 500 O ALA A 200 -11.528 -8.238 -33.401 1.00 0.00 O ATOM 501 CB ALA A 200 -12.876 -5.243 -32.404 1.00 0.00 C ATOM 0 H ALA A 200 -14.703 -6.331 -31.265 1.00 0.00 H new ATOM 0 HA ALA A 200 -13.522 -6.782 -33.784 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -12.019 -4.948 -33.010 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -13.719 -4.587 -32.623 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -12.619 -5.163 -31.348 1.00 0.00 H new ATOM 507 N GLN A 201 -11.679 -7.778 -31.201 1.00 0.00 N ATOM 508 CA GLN A 201 -10.551 -8.611 -30.789 1.00 0.00 C ATOM 509 C GLN A 201 -10.712 -10.085 -31.207 1.00 0.00 C ATOM 510 O GLN A 201 -9.767 -10.682 -31.724 1.00 0.00 O ATOM 511 CB GLN A 201 -10.358 -8.469 -29.270 1.00 0.00 C ATOM 512 CG GLN A 201 -9.089 -9.168 -28.760 1.00 0.00 C ATOM 513 CD GLN A 201 -8.879 -8.936 -27.263 1.00 0.00 C ATOM 514 OE1 GLN A 201 -9.688 -9.315 -26.425 1.00 0.00 O ATOM 515 NE2 GLN A 201 -7.792 -8.309 -26.861 1.00 0.00 N ATOM 0 H GLN A 201 -12.145 -7.313 -30.422 1.00 0.00 H new ATOM 0 HA GLN A 201 -9.658 -8.261 -31.306 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -10.312 -7.411 -29.012 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -11.226 -8.885 -28.758 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -9.159 -10.238 -28.956 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -8.224 -8.799 -29.311 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -7.107 -7.986 -27.545 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -7.635 -8.146 -25.866 1.00 0.00 H new ATOM 524 N GLN A 202 -11.904 -10.666 -31.015 1.00 0.00 N ATOM 525 CA GLN A 202 -12.222 -12.051 -31.376 1.00 0.00 C ATOM 526 C GLN A 202 -12.133 -12.285 -32.887 1.00 0.00 C ATOM 527 O GLN A 202 -11.630 -13.330 -33.305 1.00 0.00 O ATOM 528 CB GLN A 202 -13.623 -12.434 -30.861 1.00 0.00 C ATOM 529 CG GLN A 202 -13.650 -12.718 -29.348 1.00 0.00 C ATOM 530 CD GLN A 202 -12.943 -14.022 -28.980 1.00 0.00 C ATOM 531 OE1 GLN A 202 -11.770 -14.053 -28.630 1.00 0.00 O ATOM 532 NE2 GLN A 202 -13.619 -15.152 -29.047 1.00 0.00 N ATOM 0 H GLN A 202 -12.691 -10.173 -30.594 1.00 0.00 H new ATOM 0 HA GLN A 202 -11.478 -12.689 -30.899 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -14.320 -11.627 -31.086 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -13.973 -13.316 -31.397 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -13.177 -11.891 -28.819 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -14.685 -12.763 -29.009 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -14.597 -15.145 -29.337 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -13.164 -16.033 -28.809 1.00 0.00 H new ATOM 541 N HIS A 203 -12.573 -11.326 -33.713 1.00 0.00 N ATOM 542 CA HIS A 203 -12.472 -11.459 -35.168 1.00 0.00 C ATOM 543 C HIS A 203 -11.006 -11.613 -35.601 1.00 0.00 C ATOM 544 O HIS A 203 -10.663 -12.595 -36.256 1.00 0.00 O ATOM 545 CB HIS A 203 -13.138 -10.275 -35.888 1.00 0.00 C ATOM 546 CG HIS A 203 -13.071 -10.433 -37.390 1.00 0.00 C ATOM 547 ND1 HIS A 203 -13.970 -11.119 -38.181 1.00 0.00 N ATOM 548 CD2 HIS A 203 -12.040 -10.041 -38.207 1.00 0.00 C ATOM 549 CE1 HIS A 203 -13.476 -11.162 -39.432 1.00 0.00 C ATOM 550 NE2 HIS A 203 -12.290 -10.535 -39.492 1.00 0.00 N ATOM 0 H HIS A 203 -13.000 -10.455 -33.398 1.00 0.00 H new ATOM 0 HA HIS A 203 -13.009 -12.362 -35.457 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -14.179 -10.196 -35.575 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -12.647 -9.347 -35.596 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -11.184 -9.453 -37.910 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -13.965 -11.635 -40.271 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -11.691 -10.438 -40.312 1.00 0.00 H new ATOM 558 N TYR A 204 -10.133 -10.682 -35.197 1.00 0.00 N ATOM 559 CA TYR A 204 -8.704 -10.660 -35.549 1.00 0.00 C ATOM 560 C TYR A 204 -7.865 -11.889 -35.128 1.00 0.00 C ATOM 561 O TYR A 204 -6.694 -11.975 -35.506 1.00 0.00 O ATOM 562 CB TYR A 204 -8.075 -9.355 -35.027 1.00 0.00 C ATOM 563 CG TYR A 204 -8.723 -8.064 -35.514 1.00 0.00 C ATOM 564 CD1 TYR A 204 -9.070 -7.901 -36.872 1.00 0.00 C ATOM 565 CD2 TYR A 204 -8.957 -7.008 -34.608 1.00 0.00 C ATOM 566 CE1 TYR A 204 -9.673 -6.710 -37.316 1.00 0.00 C ATOM 567 CE2 TYR A 204 -9.555 -5.811 -35.050 1.00 0.00 C ATOM 568 CZ TYR A 204 -9.915 -5.656 -36.407 1.00 0.00 C ATOM 569 OH TYR A 204 -10.470 -4.485 -36.826 1.00 0.00 O ATOM 0 H TYR A 204 -10.406 -9.901 -34.600 1.00 0.00 H new ATOM 0 HA TYR A 204 -8.679 -10.708 -36.638 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -8.109 -9.368 -33.938 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -7.023 -9.341 -35.313 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -8.871 -8.696 -37.575 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -8.676 -7.118 -33.571 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -9.951 -6.601 -38.354 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -9.739 -5.010 -34.349 1.00 0.00 H new ATOM 0 HH TYR A 204 -10.487 -4.463 -37.806 1.00 0.00 H new ATOM 579 N VAL A 205 -8.429 -12.850 -34.381 1.00 0.00 N ATOM 580 CA VAL A 205 -7.745 -14.088 -33.941 1.00 0.00 C ATOM 581 C VAL A 205 -8.518 -15.378 -34.270 1.00 0.00 C ATOM 582 O VAL A 205 -8.025 -16.472 -33.986 1.00 0.00 O ATOM 583 CB VAL A 205 -7.376 -14.042 -32.440 1.00 0.00 C ATOM 584 CG1 VAL A 205 -6.507 -12.824 -32.101 1.00 0.00 C ATOM 585 CG2 VAL A 205 -8.602 -14.048 -31.518 1.00 0.00 C ATOM 0 H VAL A 205 -9.394 -12.792 -34.056 1.00 0.00 H new ATOM 0 HA VAL A 205 -6.825 -14.123 -34.524 1.00 0.00 H new ATOM 0 HB VAL A 205 -6.809 -14.956 -32.261 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -6.271 -12.830 -31.037 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -5.583 -12.864 -32.678 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -7.049 -11.911 -32.347 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -8.276 -14.015 -30.479 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -9.222 -13.178 -31.732 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -9.180 -14.956 -31.688 1.00 0.00 H new ATOM 595 N GLY A 206 -9.710 -15.282 -34.871 1.00 0.00 N ATOM 596 CA GLY A 206 -10.549 -16.436 -35.218 1.00 0.00 C ATOM 597 C GLY A 206 -10.165 -17.109 -36.540 1.00 0.00 C ATOM 598 O GLY A 206 -9.620 -16.473 -37.447 1.00 0.00 O ATOM 0 H GLY A 206 -10.125 -14.388 -35.134 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -10.487 -17.172 -34.416 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -11.588 -16.113 -35.275 1.00 0.00 H new ATOM 602 N LYS A 207 -10.473 -18.408 -36.675 1.00 0.00 N ATOM 603 CA LYS A 207 -10.173 -19.217 -37.876 1.00 0.00 C ATOM 604 C LYS A 207 -10.689 -18.604 -39.180 1.00 0.00 C ATOM 605 O LYS A 207 -9.989 -18.669 -40.189 1.00 0.00 O ATOM 606 CB LYS A 207 -10.704 -20.654 -37.697 1.00 0.00 C ATOM 607 CG LYS A 207 -9.825 -21.525 -36.783 1.00 0.00 C ATOM 608 CD LYS A 207 -8.508 -21.947 -37.463 1.00 0.00 C ATOM 609 CE LYS A 207 -7.692 -22.912 -36.595 1.00 0.00 C ATOM 610 NZ LYS A 207 -7.141 -22.243 -35.396 1.00 0.00 N ATOM 0 H LYS A 207 -10.945 -18.939 -35.943 1.00 0.00 H new ATOM 0 HA LYS A 207 -9.087 -19.237 -37.970 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -11.712 -20.611 -37.285 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -10.779 -21.129 -38.675 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -9.599 -20.975 -35.869 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -10.381 -22.416 -36.490 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -8.730 -22.420 -38.419 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -7.911 -21.060 -37.677 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -8.323 -23.746 -36.288 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -6.876 -23.330 -37.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -6.596 -22.929 -34.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -6.519 -21.463 -35.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -7.920 -21.866 -34.820 1.00 0.00 H new ATOM 624 N LYS A 208 -11.867 -17.966 -39.167 1.00 0.00 N ATOM 625 CA LYS A 208 -12.440 -17.282 -40.344 1.00 0.00 C ATOM 626 C LYS A 208 -11.532 -16.150 -40.843 1.00 0.00 C ATOM 627 O LYS A 208 -11.278 -16.065 -42.043 1.00 0.00 O ATOM 628 CB LYS A 208 -13.855 -16.761 -40.027 1.00 0.00 C ATOM 629 CG LYS A 208 -14.887 -17.858 -39.704 1.00 0.00 C ATOM 630 CD LYS A 208 -15.146 -18.820 -40.878 1.00 0.00 C ATOM 631 CE LYS A 208 -16.218 -19.866 -40.547 1.00 0.00 C ATOM 632 NZ LYS A 208 -17.559 -19.260 -40.396 1.00 0.00 N ATOM 0 H LYS A 208 -12.456 -17.907 -38.336 1.00 0.00 H new ATOM 0 HA LYS A 208 -12.513 -18.012 -41.151 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -13.795 -16.077 -39.180 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -14.214 -16.183 -40.878 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -14.540 -18.431 -38.844 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -15.827 -17.388 -39.415 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -15.457 -18.248 -41.752 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -14.217 -19.326 -41.142 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -16.247 -20.617 -41.336 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -15.948 -20.382 -39.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -18.270 -20.012 -40.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -17.572 -18.651 -39.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -17.779 -18.690 -41.238 1.00 0.00 H new ATOM 646 N HIS A 209 -10.983 -15.338 -39.934 1.00 0.00 N ATOM 647 CA HIS A 209 -10.031 -14.271 -40.276 1.00 0.00 C ATOM 648 C HIS A 209 -8.732 -14.852 -40.837 1.00 0.00 C ATOM 649 O HIS A 209 -8.271 -14.408 -41.886 1.00 0.00 O ATOM 650 CB HIS A 209 -9.769 -13.389 -39.052 1.00 0.00 C ATOM 651 CG HIS A 209 -8.769 -12.277 -39.284 1.00 0.00 C ATOM 652 ND1 HIS A 209 -9.021 -11.068 -39.942 1.00 0.00 N ATOM 653 CD2 HIS A 209 -7.470 -12.284 -38.858 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.867 -10.382 -39.907 1.00 0.00 C ATOM 655 NE2 HIS A 209 -6.919 -11.086 -39.262 1.00 0.00 N ATOM 0 H HIS A 209 -11.186 -15.401 -38.936 1.00 0.00 H new ATOM 0 HA HIS A 209 -10.469 -13.649 -41.057 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -10.712 -12.950 -38.727 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -9.412 -14.018 -38.236 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -6.973 -13.073 -38.312 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -7.720 -9.402 -40.337 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -5.958 -10.785 -39.100 1.00 0.00 H new