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 -126:sc= 0.758 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.831 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.735 K(o=0.85,f=-0.68) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=0.85,f=0.077) USER MOD Single : A 185 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.0925) 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= 0.936 K(o=0.94,f=-0.047) 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= -0.0118 K(o=-0.012,f=-1.8!) USER MOD Single : A 204 TYR OH : rot -9:sc= 0.304 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -9.001 4.749 -28.410 1.00 0.00 N ATOM 233 CA ASP A 182 -9.709 3.578 -28.952 1.00 0.00 C ATOM 234 C ASP A 182 -10.519 3.868 -30.236 1.00 0.00 C ATOM 235 O ASP A 182 -11.754 3.832 -30.221 1.00 0.00 O ATOM 236 CB ASP A 182 -10.545 2.947 -27.816 1.00 0.00 C ATOM 237 CG ASP A 182 -11.729 3.796 -27.309 1.00 0.00 C ATOM 238 OD1 ASP A 182 -11.588 5.039 -27.197 1.00 0.00 O ATOM 239 OD2 ASP A 182 -12.783 3.192 -26.992 1.00 0.00 O ATOM 0 HA ASP A 182 -8.972 2.853 -29.296 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -10.931 1.988 -28.163 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -9.884 2.739 -26.975 1.00 0.00 H new ATOM 244 N PRO A 183 -9.843 4.159 -31.366 1.00 0.00 N ATOM 245 CA PRO A 183 -10.509 4.407 -32.641 1.00 0.00 C ATOM 246 C PRO A 183 -11.070 3.102 -33.232 1.00 0.00 C ATOM 247 O PRO A 183 -10.533 2.013 -33.013 1.00 0.00 O ATOM 248 CB PRO A 183 -9.425 5.011 -33.540 1.00 0.00 C ATOM 249 CG PRO A 183 -8.141 4.360 -33.028 1.00 0.00 C ATOM 250 CD PRO A 183 -8.395 4.222 -31.528 1.00 0.00 C ATOM 0 HA PRO A 183 -11.364 5.075 -32.537 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -9.601 4.782 -34.591 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -9.388 6.097 -33.452 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -7.965 3.392 -33.498 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -7.267 4.978 -33.233 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -7.919 3.324 -31.133 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -7.979 5.069 -30.983 1.00 0.00 H new ATOM 258 N ASP A 184 -12.138 3.207 -34.024 1.00 0.00 N ATOM 259 CA ASP A 184 -12.727 2.055 -34.719 1.00 0.00 C ATOM 260 C ASP A 184 -11.851 1.666 -35.927 1.00 0.00 C ATOM 261 O ASP A 184 -11.355 2.544 -36.645 1.00 0.00 O ATOM 262 CB ASP A 184 -14.155 2.390 -35.171 1.00 0.00 C ATOM 263 CG ASP A 184 -15.068 2.719 -33.986 1.00 0.00 C ATOM 264 OD1 ASP A 184 -15.265 1.820 -33.132 1.00 0.00 O ATOM 265 OD2 ASP A 184 -15.568 3.867 -33.928 1.00 0.00 O ATOM 0 H ASP A 184 -12.620 4.088 -34.203 1.00 0.00 H new ATOM 0 HA ASP A 184 -12.771 1.207 -34.036 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -14.129 3.238 -35.856 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -14.568 1.546 -35.724 1.00 0.00 H new ATOM 270 N LYS A 185 -11.656 0.362 -36.165 1.00 0.00 N ATOM 271 CA LYS A 185 -10.824 -0.180 -37.252 1.00 0.00 C ATOM 272 C LYS A 185 -11.504 -1.371 -37.933 1.00 0.00 C ATOM 273 O LYS A 185 -12.436 -1.960 -37.387 1.00 0.00 O ATOM 274 CB LYS A 185 -9.451 -0.572 -36.673 1.00 0.00 C ATOM 275 CG LYS A 185 -8.536 0.606 -36.302 1.00 0.00 C ATOM 276 CD LYS A 185 -8.030 1.370 -37.538 1.00 0.00 C ATOM 277 CE LYS A 185 -7.025 2.465 -37.165 1.00 0.00 C ATOM 278 NZ LYS A 185 -7.673 3.570 -36.428 1.00 0.00 N ATOM 0 H LYS A 185 -12.083 -0.366 -35.592 1.00 0.00 H new ATOM 0 HA LYS A 185 -10.689 0.582 -38.020 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -9.610 -1.181 -35.783 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -8.934 -1.198 -37.400 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -9.078 1.292 -35.651 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.683 0.235 -35.734 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.563 0.670 -38.231 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.876 1.817 -38.059 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.230 2.037 -36.555 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.558 2.855 -38.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -7.583 4.451 -36.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -8.680 3.351 -36.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -7.213 3.687 -35.503 1.00 0.00 H new ATOM 292 N PHE A 186 -11.031 -1.724 -39.126 1.00 0.00 N ATOM 293 CA PHE A 186 -11.576 -2.804 -39.955 1.00 0.00 C ATOM 294 C PHE A 186 -10.482 -3.490 -40.793 1.00 0.00 C ATOM 295 O PHE A 186 -9.467 -2.870 -41.128 1.00 0.00 O ATOM 296 CB PHE A 186 -12.666 -2.189 -40.858 1.00 0.00 C ATOM 297 CG PHE A 186 -13.309 -3.138 -41.855 1.00 0.00 C ATOM 298 CD1 PHE A 186 -14.150 -4.170 -41.401 1.00 0.00 C ATOM 299 CD2 PHE A 186 -13.064 -2.999 -43.235 1.00 0.00 C ATOM 300 CE1 PHE A 186 -14.699 -5.093 -42.309 1.00 0.00 C ATOM 301 CE2 PHE A 186 -13.652 -3.893 -44.149 1.00 0.00 C ATOM 302 CZ PHE A 186 -14.456 -4.950 -43.686 1.00 0.00 C ATOM 0 H PHE A 186 -10.235 -1.255 -39.558 1.00 0.00 H new ATOM 0 HA PHE A 186 -12.000 -3.581 -39.319 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -13.448 -1.776 -40.222 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -12.229 -1.356 -41.408 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -14.376 -4.254 -40.348 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -12.424 -2.206 -43.592 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -15.306 -5.910 -41.949 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -13.485 -3.767 -45.209 1.00 0.00 H new ATOM 0 HZ PHE A 186 -14.886 -5.650 -44.387 1.00 0.00 H new ATOM 312 N CYS A 187 -10.707 -4.758 -41.143 1.00 0.00 N ATOM 313 CA CYS A 187 -9.834 -5.594 -41.965 1.00 0.00 C ATOM 314 C CYS A 187 -10.649 -6.176 -43.137 1.00 0.00 C ATOM 315 O CYS A 187 -11.422 -7.127 -42.984 1.00 0.00 O ATOM 316 CB CYS A 187 -9.186 -6.676 -41.085 1.00 0.00 C ATOM 317 SG CYS A 187 -7.800 -7.458 -41.968 1.00 0.00 S ATOM 0 H CYS A 187 -11.547 -5.254 -40.845 1.00 0.00 H new ATOM 0 HA CYS A 187 -9.023 -5.008 -42.396 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -8.830 -6.233 -40.155 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -9.927 -7.429 -40.817 1.00 0.00 H new ATOM 0 HG CYS A 187 -7.971 -8.746 -41.990 1.00 0.00 H new ATOM 322 N SER A 188 -10.511 -5.563 -44.318 1.00 0.00 N ATOM 323 CA SER A 188 -11.234 -5.957 -45.539 1.00 0.00 C ATOM 324 C SER A 188 -10.870 -7.368 -46.031 1.00 0.00 C ATOM 325 O SER A 188 -11.703 -8.071 -46.608 1.00 0.00 O ATOM 326 CB SER A 188 -10.960 -4.921 -46.637 1.00 0.00 C ATOM 327 OG SER A 188 -11.843 -5.092 -47.733 1.00 0.00 O ATOM 0 H SER A 188 -9.887 -4.769 -44.458 1.00 0.00 H new ATOM 0 HA SER A 188 -12.296 -5.987 -45.297 1.00 0.00 H new ATOM 0 HB2 SER A 188 -11.072 -3.916 -46.229 1.00 0.00 H new ATOM 0 HB3 SER A 188 -9.929 -5.013 -46.979 1.00 0.00 H new ATOM 0 HG SER A 188 -11.648 -4.419 -48.418 1.00 0.00 H new ATOM 333 N LEU A 189 -9.633 -7.808 -45.773 1.00 0.00 N ATOM 334 CA LEU A 189 -9.118 -9.126 -46.157 1.00 0.00 C ATOM 335 C LEU A 189 -9.678 -10.273 -45.280 1.00 0.00 C ATOM 336 O LEU A 189 -9.626 -11.433 -45.701 1.00 0.00 O ATOM 337 CB LEU A 189 -7.576 -9.102 -46.105 1.00 0.00 C ATOM 338 CG LEU A 189 -6.879 -8.425 -47.305 1.00 0.00 C ATOM 339 CD1 LEU A 189 -7.207 -6.940 -47.491 1.00 0.00 C ATOM 340 CD2 LEU A 189 -5.364 -8.541 -47.138 1.00 0.00 C ATOM 0 H LEU A 189 -8.944 -7.241 -45.278 1.00 0.00 H new ATOM 0 HA LEU A 189 -9.456 -9.331 -47.173 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -7.269 -8.590 -45.193 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.217 -10.128 -46.031 1.00 0.00 H new ATOM 0 HG LEU A 189 -7.254 -8.948 -48.185 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -6.671 -6.555 -48.358 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -8.279 -6.821 -47.645 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.905 -6.386 -46.602 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -4.867 -8.064 -47.983 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.061 -8.048 -46.214 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -5.082 -9.593 -47.098 1.00 0.00 H new ATOM 352 N CYS A 190 -10.216 -9.950 -44.097 1.00 0.00 N ATOM 353 CA CYS A 190 -10.727 -10.897 -43.095 1.00 0.00 C ATOM 354 C CYS A 190 -12.207 -10.683 -42.712 1.00 0.00 C ATOM 355 O CYS A 190 -12.778 -11.513 -41.997 1.00 0.00 O ATOM 356 CB CYS A 190 -9.852 -10.755 -41.832 1.00 0.00 C ATOM 357 SG CYS A 190 -8.091 -11.090 -42.148 1.00 0.00 S ATOM 0 H CYS A 190 -10.312 -8.979 -43.798 1.00 0.00 H new ATOM 0 HA CYS A 190 -10.677 -11.894 -43.534 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -9.959 -9.746 -41.434 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -10.215 -11.440 -41.066 1.00 0.00 H new ATOM 0 HG CYS A 190 -7.803 -12.298 -41.763 1.00 0.00 H new ATOM 362 N HIS A 191 -12.824 -9.579 -43.157 1.00 0.00 N ATOM 363 CA HIS A 191 -14.197 -9.160 -42.826 1.00 0.00 C ATOM 364 C HIS A 191 -14.407 -9.088 -41.300 1.00 0.00 C ATOM 365 O HIS A 191 -15.355 -9.660 -40.753 1.00 0.00 O ATOM 366 CB HIS A 191 -15.222 -10.026 -43.586 1.00 0.00 C ATOM 367 CG HIS A 191 -14.984 -10.055 -45.076 1.00 0.00 C ATOM 368 ND1 HIS A 191 -14.321 -11.049 -45.773 1.00 0.00 N ATOM 369 CD2 HIS A 191 -15.341 -9.085 -45.974 1.00 0.00 C ATOM 370 CE1 HIS A 191 -14.275 -10.691 -47.070 1.00 0.00 C ATOM 371 NE2 HIS A 191 -14.893 -9.502 -47.213 1.00 0.00 N ATOM 0 H HIS A 191 -12.360 -8.923 -43.786 1.00 0.00 H new ATOM 0 HA HIS A 191 -14.364 -8.140 -43.173 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -15.187 -11.044 -43.199 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.225 -9.646 -43.392 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -15.871 -8.170 -45.756 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -13.818 -11.262 -47.865 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -15.011 -8.994 -48.090 1.00 0.00 H new ATOM 380 N ALA A 192 -13.491 -8.393 -40.618 1.00 0.00 N ATOM 381 CA ALA A 192 -13.434 -8.234 -39.161 1.00 0.00 C ATOM 382 C ALA A 192 -13.337 -6.751 -38.751 1.00 0.00 C ATOM 383 O ALA A 192 -12.708 -5.955 -39.448 1.00 0.00 O ATOM 384 CB ALA A 192 -12.231 -9.040 -38.648 1.00 0.00 C ATOM 0 H ALA A 192 -12.732 -7.902 -41.090 1.00 0.00 H new ATOM 0 HA ALA A 192 -14.354 -8.609 -38.713 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -12.162 -8.941 -37.565 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -12.359 -10.091 -38.909 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -11.317 -8.661 -39.106 1.00 0.00 H new ATOM 390 N THR A 193 -13.949 -6.387 -37.618 1.00 0.00 N ATOM 391 CA THR A 193 -14.017 -5.008 -37.080 1.00 0.00 C ATOM 392 C THR A 193 -13.467 -4.955 -35.651 1.00 0.00 C ATOM 393 O THR A 193 -13.607 -5.926 -34.900 1.00 0.00 O ATOM 394 CB THR A 193 -15.475 -4.499 -37.094 1.00 0.00 C ATOM 395 OG1 THR A 193 -16.082 -4.725 -38.352 1.00 0.00 O ATOM 396 CG2 THR A 193 -15.610 -2.997 -36.834 1.00 0.00 C ATOM 0 H THR A 193 -14.430 -7.062 -37.024 1.00 0.00 H new ATOM 0 HA THR A 193 -13.406 -4.366 -37.715 1.00 0.00 H new ATOM 0 HB THR A 193 -15.958 -5.056 -36.291 1.00 0.00 H new ATOM 0 HG1 THR A 193 -17.005 -4.395 -38.334 1.00 0.00 H new ATOM 0 HG21 THR A 193 -16.663 -2.716 -36.860 1.00 0.00 H new ATOM 0 HG22 THR A 193 -15.195 -2.758 -35.855 1.00 0.00 H new ATOM 0 HG23 THR A 193 -15.069 -2.445 -37.602 1.00 0.00 H new ATOM 404 N PHE A 194 -12.850 -3.834 -35.258 1.00 0.00 N ATOM 405 CA PHE A 194 -12.215 -3.648 -33.946 1.00 0.00 C ATOM 406 C PHE A 194 -12.585 -2.282 -33.355 1.00 0.00 C ATOM 407 O PHE A 194 -12.835 -1.328 -34.095 1.00 0.00 O ATOM 408 CB PHE A 194 -10.683 -3.801 -34.085 1.00 0.00 C ATOM 409 CG PHE A 194 -10.256 -4.808 -35.142 1.00 0.00 C ATOM 410 CD1 PHE A 194 -10.419 -6.187 -34.914 1.00 0.00 C ATOM 411 CD2 PHE A 194 -9.847 -4.358 -36.412 1.00 0.00 C ATOM 412 CE1 PHE A 194 -10.220 -7.101 -35.962 1.00 0.00 C ATOM 413 CE2 PHE A 194 -9.639 -5.271 -37.457 1.00 0.00 C ATOM 414 CZ PHE A 194 -9.840 -6.641 -37.235 1.00 0.00 C ATOM 0 H PHE A 194 -12.776 -3.012 -35.857 1.00 0.00 H new ATOM 0 HA PHE A 194 -12.580 -4.412 -33.260 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -10.252 -2.830 -34.328 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -10.269 -4.102 -33.123 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -10.697 -6.543 -33.933 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -9.692 -3.303 -36.583 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -10.359 -8.158 -35.790 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -9.325 -4.920 -38.429 1.00 0.00 H new ATOM 0 HZ PHE A 194 -9.703 -7.344 -38.043 1.00 0.00 H new ATOM 424 N ASN A 195 -12.627 -2.186 -32.023 1.00 0.00 N ATOM 425 CA ASN A 195 -13.039 -0.973 -31.298 1.00 0.00 C ATOM 426 C ASN A 195 -12.078 -0.597 -30.147 1.00 0.00 C ATOM 427 O ASN A 195 -12.443 0.165 -29.253 1.00 0.00 O ATOM 428 CB ASN A 195 -14.487 -1.166 -30.794 1.00 0.00 C ATOM 429 CG ASN A 195 -15.452 -1.728 -31.829 1.00 0.00 C ATOM 430 OD1 ASN A 195 -15.749 -2.915 -31.856 1.00 0.00 O ATOM 431 ND2 ASN A 195 -15.973 -0.913 -32.716 1.00 0.00 N ATOM 0 H ASN A 195 -12.373 -2.958 -31.406 1.00 0.00 H new ATOM 0 HA ASN A 195 -12.997 -0.130 -31.988 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -14.471 -1.833 -29.932 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -14.867 -0.205 -30.447 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -16.619 -1.271 -33.420 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -15.732 0.078 -32.702 1.00 0.00 H new ATOM 438 N ASP A 196 -10.852 -1.132 -30.152 1.00 0.00 N ATOM 439 CA ASP A 196 -9.801 -0.899 -29.149 1.00 0.00 C ATOM 440 C ASP A 196 -8.405 -0.932 -29.809 1.00 0.00 C ATOM 441 O ASP A 196 -8.242 -1.579 -30.851 1.00 0.00 O ATOM 442 CB ASP A 196 -9.912 -1.960 -28.039 1.00 0.00 C ATOM 443 CG ASP A 196 -11.039 -1.649 -27.048 1.00 0.00 C ATOM 444 OD1 ASP A 196 -10.855 -0.703 -26.245 1.00 0.00 O ATOM 445 OD2 ASP A 196 -12.065 -2.368 -27.074 1.00 0.00 O ATOM 0 H ASP A 196 -10.549 -1.769 -30.889 1.00 0.00 H new ATOM 0 HA ASP A 196 -9.935 0.089 -28.708 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -10.087 -2.937 -28.490 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -8.965 -2.021 -27.502 1.00 0.00 H new ATOM 450 N PRO A 197 -7.388 -0.260 -29.230 1.00 0.00 N ATOM 451 CA PRO A 197 -6.054 -0.171 -29.831 1.00 0.00 C ATOM 452 C PRO A 197 -5.348 -1.524 -29.927 1.00 0.00 C ATOM 453 O PRO A 197 -4.837 -1.908 -30.980 1.00 0.00 O ATOM 454 CB PRO A 197 -5.251 0.784 -28.931 1.00 0.00 C ATOM 455 CG PRO A 197 -5.996 0.786 -27.596 1.00 0.00 C ATOM 456 CD PRO A 197 -7.443 0.500 -27.985 1.00 0.00 C ATOM 0 HA PRO A 197 -6.135 0.187 -30.857 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -4.223 0.442 -28.809 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -5.205 1.785 -29.359 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -5.606 0.026 -26.919 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -5.901 1.745 -27.087 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -7.951 -0.067 -27.205 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.000 1.427 -28.119 1.00 0.00 H new ATOM 464 N VAL A 198 -5.323 -2.254 -28.811 1.00 0.00 N ATOM 465 CA VAL A 198 -4.666 -3.561 -28.704 1.00 0.00 C ATOM 466 C VAL A 198 -5.428 -4.614 -29.507 1.00 0.00 C ATOM 467 O VAL A 198 -4.799 -5.437 -30.160 1.00 0.00 O ATOM 468 CB VAL A 198 -4.480 -3.936 -27.221 1.00 0.00 C ATOM 469 CG1 VAL A 198 -3.825 -5.310 -27.037 1.00 0.00 C ATOM 470 CG2 VAL A 198 -3.582 -2.888 -26.538 1.00 0.00 C ATOM 0 H VAL A 198 -5.764 -1.951 -27.943 1.00 0.00 H new ATOM 0 HA VAL A 198 -3.670 -3.511 -29.143 1.00 0.00 H new ATOM 0 HB VAL A 198 -5.474 -3.967 -26.775 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -3.718 -5.523 -25.973 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -4.449 -6.075 -27.499 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -2.842 -5.310 -27.507 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -3.449 -3.151 -25.489 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -2.611 -2.864 -27.032 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -4.050 -1.906 -26.609 1.00 0.00 H new ATOM 480 N MET A 199 -6.764 -4.555 -29.546 1.00 0.00 N ATOM 481 CA MET A 199 -7.597 -5.455 -30.361 1.00 0.00 C ATOM 482 C MET A 199 -7.258 -5.315 -31.854 1.00 0.00 C ATOM 483 O MET A 199 -7.033 -6.318 -32.535 1.00 0.00 O ATOM 484 CB MET A 199 -9.073 -5.123 -30.091 1.00 0.00 C ATOM 485 CG MET A 199 -10.070 -6.058 -30.780 1.00 0.00 C ATOM 486 SD MET A 199 -11.783 -5.478 -30.616 1.00 0.00 S ATOM 487 CE MET A 199 -12.667 -6.861 -31.387 1.00 0.00 C ATOM 0 H MET A 199 -7.305 -3.877 -29.009 1.00 0.00 H new ATOM 0 HA MET A 199 -7.400 -6.492 -30.088 1.00 0.00 H new ATOM 0 HB2 MET A 199 -9.248 -5.154 -29.016 1.00 0.00 H new ATOM 0 HB3 MET A 199 -9.268 -4.101 -30.416 1.00 0.00 H new ATOM 0 HG2 MET A 199 -9.816 -6.141 -31.837 1.00 0.00 H new ATOM 0 HG3 MET A 199 -9.984 -7.057 -30.352 1.00 0.00 H new ATOM 0 HE1 MET A 199 -13.739 -6.663 -31.368 1.00 0.00 H new ATOM 0 HE2 MET A 199 -12.337 -6.974 -32.420 1.00 0.00 H new ATOM 0 HE3 MET A 199 -12.458 -7.778 -30.837 1.00 0.00 H new ATOM 497 N ALA A 200 -7.165 -4.075 -32.350 1.00 0.00 N ATOM 498 CA ALA A 200 -6.772 -3.784 -33.727 1.00 0.00 C ATOM 499 C ALA A 200 -5.352 -4.297 -34.018 1.00 0.00 C ATOM 500 O ALA A 200 -5.135 -5.055 -34.966 1.00 0.00 O ATOM 501 CB ALA A 200 -6.849 -2.266 -33.944 1.00 0.00 C ATOM 0 H ALA A 200 -7.363 -3.240 -31.798 1.00 0.00 H new ATOM 0 HA ALA A 200 -7.449 -4.295 -34.412 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -6.559 -2.030 -34.968 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -7.869 -1.925 -33.768 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -6.174 -1.765 -33.250 1.00 0.00 H new ATOM 507 N GLN A 201 -4.383 -3.900 -33.184 1.00 0.00 N ATOM 508 CA GLN A 201 -2.978 -4.276 -33.340 1.00 0.00 C ATOM 509 C GLN A 201 -2.758 -5.801 -33.308 1.00 0.00 C ATOM 510 O GLN A 201 -2.003 -6.331 -34.125 1.00 0.00 O ATOM 511 CB GLN A 201 -2.150 -3.554 -32.263 1.00 0.00 C ATOM 512 CG GLN A 201 -0.636 -3.723 -32.466 1.00 0.00 C ATOM 513 CD GLN A 201 0.163 -2.911 -31.447 1.00 0.00 C ATOM 514 OE1 GLN A 201 0.282 -1.695 -31.531 1.00 0.00 O ATOM 515 NE2 GLN A 201 0.744 -3.540 -30.445 1.00 0.00 N ATOM 0 H GLN A 201 -4.557 -3.303 -32.375 1.00 0.00 H new ATOM 0 HA GLN A 201 -2.644 -3.962 -34.329 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -2.397 -2.492 -32.272 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -2.426 -3.938 -31.281 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -0.372 -4.777 -32.379 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -0.366 -3.409 -33.474 1.00 0.00 H new ATOM 0 HE21 GLN A 201 0.656 -4.553 -30.359 1.00 0.00 H new ATOM 0 HE22 GLN A 201 1.282 -3.014 -29.756 1.00 0.00 H new ATOM 524 N GLN A 202 -3.429 -6.513 -32.394 1.00 0.00 N ATOM 525 CA GLN A 202 -3.351 -7.972 -32.259 1.00 0.00 C ATOM 526 C GLN A 202 -3.902 -8.688 -33.497 1.00 0.00 C ATOM 527 O GLN A 202 -3.312 -9.677 -33.937 1.00 0.00 O ATOM 528 CB GLN A 202 -4.109 -8.437 -31.000 1.00 0.00 C ATOM 529 CG GLN A 202 -3.345 -8.172 -29.689 1.00 0.00 C ATOM 530 CD GLN A 202 -2.236 -9.185 -29.388 1.00 0.00 C ATOM 531 OE1 GLN A 202 -1.598 -9.760 -30.261 1.00 0.00 O ATOM 532 NE2 GLN A 202 -1.960 -9.454 -28.128 1.00 0.00 N ATOM 0 H GLN A 202 -4.054 -6.081 -31.714 1.00 0.00 H new ATOM 0 HA GLN A 202 -2.298 -8.235 -32.162 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -5.073 -7.930 -30.958 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -4.314 -9.504 -31.082 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -2.907 -7.175 -29.733 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -4.055 -8.172 -28.862 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -2.477 -8.989 -27.382 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -1.229 -10.128 -27.899 1.00 0.00 H new ATOM 541 N HIS A 203 -4.997 -8.193 -34.091 1.00 0.00 N ATOM 542 CA HIS A 203 -5.551 -8.799 -35.304 1.00 0.00 C ATOM 543 C HIS A 203 -4.528 -8.770 -36.449 1.00 0.00 C ATOM 544 O HIS A 203 -4.201 -9.818 -37.000 1.00 0.00 O ATOM 545 CB HIS A 203 -6.865 -8.123 -35.724 1.00 0.00 C ATOM 546 CG HIS A 203 -7.478 -8.818 -36.918 1.00 0.00 C ATOM 547 ND1 HIS A 203 -8.336 -9.898 -36.881 1.00 0.00 N ATOM 548 CD2 HIS A 203 -7.186 -8.585 -38.239 1.00 0.00 C ATOM 549 CE1 HIS A 203 -8.532 -10.319 -38.144 1.00 0.00 C ATOM 550 NE2 HIS A 203 -7.828 -9.565 -39.004 1.00 0.00 N ATOM 0 H HIS A 203 -5.512 -7.380 -33.752 1.00 0.00 H new ATOM 0 HA HIS A 203 -5.777 -9.841 -35.076 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -7.568 -8.138 -34.891 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -6.678 -7.077 -35.965 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -6.569 -7.785 -38.621 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -9.166 -11.147 -38.426 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -7.772 -9.683 -40.016 1.00 0.00 H new ATOM 558 N TYR A 204 -3.983 -7.592 -36.776 1.00 0.00 N ATOM 559 CA TYR A 204 -3.019 -7.379 -37.868 1.00 0.00 C ATOM 560 C TYR A 204 -1.679 -8.152 -37.785 1.00 0.00 C ATOM 561 O TYR A 204 -0.845 -8.016 -38.684 1.00 0.00 O ATOM 562 CB TYR A 204 -2.774 -5.867 -38.028 1.00 0.00 C ATOM 563 CG TYR A 204 -4.011 -5.015 -38.280 1.00 0.00 C ATOM 564 CD1 TYR A 204 -5.012 -5.448 -39.175 1.00 0.00 C ATOM 565 CD2 TYR A 204 -4.148 -3.767 -37.639 1.00 0.00 C ATOM 566 CE1 TYR A 204 -6.150 -4.656 -39.409 1.00 0.00 C ATOM 567 CE2 TYR A 204 -5.282 -2.965 -37.879 1.00 0.00 C ATOM 568 CZ TYR A 204 -6.286 -3.405 -38.769 1.00 0.00 C ATOM 569 OH TYR A 204 -7.358 -2.605 -39.022 1.00 0.00 O ATOM 0 H TYR A 204 -4.206 -6.733 -36.274 1.00 0.00 H new ATOM 0 HA TYR A 204 -3.490 -7.811 -38.751 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -2.282 -5.501 -37.127 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -2.079 -5.717 -38.854 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -4.903 -6.394 -39.684 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -3.381 -3.424 -36.961 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -6.921 -5.005 -40.079 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -5.383 -2.012 -37.381 1.00 0.00 H new ATOM 0 HH TYR A 204 -7.870 -2.972 -39.773 1.00 0.00 H new ATOM 579 N VAL A 205 -1.451 -8.965 -36.745 1.00 0.00 N ATOM 580 CA VAL A 205 -0.228 -9.773 -36.554 1.00 0.00 C ATOM 581 C VAL A 205 -0.507 -11.223 -36.105 1.00 0.00 C ATOM 582 O VAL A 205 0.416 -12.037 -36.035 1.00 0.00 O ATOM 583 CB VAL A 205 0.736 -9.016 -35.609 1.00 0.00 C ATOM 584 CG1 VAL A 205 0.311 -9.079 -34.137 1.00 0.00 C ATOM 585 CG2 VAL A 205 2.194 -9.471 -35.737 1.00 0.00 C ATOM 0 H VAL A 205 -2.127 -9.086 -35.991 1.00 0.00 H new ATOM 0 HA VAL A 205 0.256 -9.894 -37.523 1.00 0.00 H new ATOM 0 HB VAL A 205 0.672 -7.980 -35.942 1.00 0.00 H new ATOM 0 HG11 VAL A 205 1.028 -8.529 -33.527 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -0.678 -8.634 -34.024 1.00 0.00 H new ATOM 0 HG13 VAL A 205 0.280 -10.119 -33.811 1.00 0.00 H new ATOM 0 HG21 VAL A 205 2.815 -8.900 -35.047 1.00 0.00 H new ATOM 0 HG22 VAL A 205 2.266 -10.532 -35.497 1.00 0.00 H new ATOM 0 HG23 VAL A 205 2.539 -9.305 -36.758 1.00 0.00 H new ATOM 595 N GLY A 206 -1.765 -11.583 -35.823 1.00 0.00 N ATOM 596 CA GLY A 206 -2.153 -12.926 -35.370 1.00 0.00 C ATOM 597 C GLY A 206 -2.221 -13.986 -36.479 1.00 0.00 C ATOM 598 O GLY A 206 -2.398 -13.676 -37.661 1.00 0.00 O ATOM 0 H GLY A 206 -2.554 -10.941 -35.904 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -1.443 -13.258 -34.613 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -3.128 -12.863 -34.887 1.00 0.00 H new ATOM 602 N LYS A 207 -2.112 -15.266 -36.097 1.00 0.00 N ATOM 603 CA LYS A 207 -2.160 -16.420 -37.020 1.00 0.00 C ATOM 604 C LYS A 207 -3.456 -16.478 -37.842 1.00 0.00 C ATOM 605 O LYS A 207 -3.413 -16.784 -39.033 1.00 0.00 O ATOM 606 CB LYS A 207 -1.905 -17.711 -36.219 1.00 0.00 C ATOM 607 CG LYS A 207 -1.780 -18.953 -37.121 1.00 0.00 C ATOM 608 CD LYS A 207 -1.372 -20.220 -36.355 1.00 0.00 C ATOM 609 CE LYS A 207 0.065 -20.142 -35.822 1.00 0.00 C ATOM 610 NZ LYS A 207 0.454 -21.400 -35.151 1.00 0.00 N ATOM 0 H LYS A 207 -1.986 -15.538 -35.122 1.00 0.00 H new ATOM 0 HA LYS A 207 -1.371 -16.304 -37.764 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -0.992 -17.597 -35.635 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -2.720 -17.862 -35.511 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -2.733 -19.129 -37.620 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -1.044 -18.755 -37.901 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -2.058 -20.375 -35.522 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -1.467 -21.085 -37.011 1.00 0.00 H new ATOM 0 HE2 LYS A 207 0.750 -19.938 -36.645 1.00 0.00 H new ATOM 0 HE3 LYS A 207 0.152 -19.311 -35.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 1.430 -21.319 -34.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -0.187 -21.580 -34.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 0.393 -22.187 -35.828 1.00 0.00 H new ATOM 624 N LYS A 208 -4.603 -16.138 -37.241 1.00 0.00 N ATOM 625 CA LYS A 208 -5.909 -16.105 -37.929 1.00 0.00 C ATOM 626 C LYS A 208 -5.926 -15.111 -39.101 1.00 0.00 C ATOM 627 O LYS A 208 -6.439 -15.444 -40.167 1.00 0.00 O ATOM 628 CB LYS A 208 -7.019 -15.828 -36.900 1.00 0.00 C ATOM 629 CG LYS A 208 -8.424 -15.966 -37.511 1.00 0.00 C ATOM 630 CD LYS A 208 -9.536 -16.013 -36.452 1.00 0.00 C ATOM 631 CE LYS A 208 -9.606 -14.733 -35.610 1.00 0.00 C ATOM 632 NZ LYS A 208 -10.695 -14.814 -34.614 1.00 0.00 N ATOM 0 H LYS A 208 -4.656 -15.875 -36.257 1.00 0.00 H new ATOM 0 HA LYS A 208 -6.093 -17.080 -38.380 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -6.918 -16.520 -36.064 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -6.897 -14.822 -36.498 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -8.606 -15.128 -38.184 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.465 -16.873 -38.114 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -10.495 -16.172 -36.945 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -9.370 -16.867 -35.795 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -8.655 -14.575 -35.102 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -9.767 -13.873 -36.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -10.722 -13.936 -34.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -11.604 -14.942 -35.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -10.527 -15.621 -33.980 1.00 0.00 H new ATOM 646 N HIS A 209 -5.305 -13.937 -38.937 1.00 0.00 N ATOM 647 CA HIS A 209 -5.170 -12.922 -39.993 1.00 0.00 C ATOM 648 C HIS A 209 -4.268 -13.436 -41.119 1.00 0.00 C ATOM 649 O HIS A 209 -4.626 -13.323 -42.288 1.00 0.00 O ATOM 650 CB HIS A 209 -4.655 -11.621 -39.369 1.00 0.00 C ATOM 651 CG HIS A 209 -4.277 -10.518 -40.335 1.00 0.00 C ATOM 652 ND1 HIS A 209 -5.150 -9.637 -40.985 1.00 0.00 N ATOM 653 CD2 HIS A 209 -2.995 -10.171 -40.648 1.00 0.00 C ATOM 654 CE1 HIS A 209 -4.372 -8.802 -41.693 1.00 0.00 C ATOM 655 NE2 HIS A 209 -3.073 -9.100 -41.512 1.00 0.00 N ATOM 0 H HIS A 209 -4.875 -13.660 -38.055 1.00 0.00 H new ATOM 0 HA HIS A 209 -6.140 -12.717 -40.447 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -5.421 -11.238 -38.695 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -3.783 -11.856 -38.759 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -2.093 -10.644 -40.288 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -4.738 -8.003 -42.320 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -2.283 -8.617 -41.940 1.00 0.00 H new