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 -130:sc= 0.738 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.732 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.7 K(o=0.77,f=0.11) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 X(o=0.77,f=0.32) 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=-0.0046) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= -0.0919 X(o=-0.092,f=-0.092) 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= -0.0715 X(o=-0.071,f=-0.1) USER MOD Single : A 204 TYR OH : rot 74:sc= 0 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0385) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -11.148 -3.501 -25.890 1.00 0.00 N ATOM 233 CA ASP A 182 -11.820 -3.655 -27.187 1.00 0.00 C ATOM 234 C ASP A 182 -11.220 -2.722 -28.263 1.00 0.00 C ATOM 235 O ASP A 182 -11.834 -1.717 -28.638 1.00 0.00 O ATOM 236 CB ASP A 182 -13.337 -3.464 -26.969 1.00 0.00 C ATOM 237 CG ASP A 182 -13.783 -2.059 -26.514 1.00 0.00 C ATOM 238 OD1 ASP A 182 -13.117 -1.462 -25.631 1.00 0.00 O ATOM 239 OD2 ASP A 182 -14.829 -1.587 -27.021 1.00 0.00 O ATOM 0 HA ASP A 182 -11.656 -4.658 -27.582 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -13.851 -3.703 -27.900 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -13.671 -4.188 -26.226 1.00 0.00 H new ATOM 244 N PRO A 183 -10.002 -3.020 -28.758 1.00 0.00 N ATOM 245 CA PRO A 183 -9.333 -2.199 -29.764 1.00 0.00 C ATOM 246 C PRO A 183 -9.970 -2.364 -31.152 1.00 0.00 C ATOM 247 O PRO A 183 -10.525 -3.414 -31.487 1.00 0.00 O ATOM 248 CB PRO A 183 -7.878 -2.682 -29.762 1.00 0.00 C ATOM 249 CG PRO A 183 -7.996 -4.159 -29.386 1.00 0.00 C ATOM 250 CD PRO A 183 -9.178 -4.177 -28.417 1.00 0.00 C ATOM 0 HA PRO A 183 -9.415 -1.137 -29.534 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -7.410 -2.552 -30.738 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -7.273 -2.131 -29.042 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -8.182 -4.784 -30.260 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -7.085 -4.530 -28.917 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -9.747 -5.102 -28.514 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -8.835 -4.120 -27.384 1.00 0.00 H new ATOM 258 N ASP A 184 -9.844 -1.336 -31.993 1.00 0.00 N ATOM 259 CA ASP A 184 -10.286 -1.392 -33.391 1.00 0.00 C ATOM 260 C ASP A 184 -9.303 -2.251 -34.210 1.00 0.00 C ATOM 261 O ASP A 184 -8.083 -2.110 -34.066 1.00 0.00 O ATOM 262 CB ASP A 184 -10.423 0.025 -33.973 1.00 0.00 C ATOM 263 CG ASP A 184 -9.090 0.776 -34.100 1.00 0.00 C ATOM 264 OD1 ASP A 184 -8.566 1.219 -33.050 1.00 0.00 O ATOM 265 OD2 ASP A 184 -8.610 0.932 -35.249 1.00 0.00 O ATOM 0 H ASP A 184 -9.433 -0.441 -31.726 1.00 0.00 H new ATOM 0 HA ASP A 184 -11.270 -1.858 -33.441 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -10.887 -0.040 -34.957 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -11.096 0.604 -33.340 1.00 0.00 H new ATOM 270 N LYS A 185 -9.818 -3.141 -35.066 1.00 0.00 N ATOM 271 CA LYS A 185 -9.031 -4.057 -35.900 1.00 0.00 C ATOM 272 C LYS A 185 -9.612 -4.138 -37.312 1.00 0.00 C ATOM 273 O LYS A 185 -10.783 -3.825 -37.532 1.00 0.00 O ATOM 274 CB LYS A 185 -9.011 -5.448 -35.237 1.00 0.00 C ATOM 275 CG LYS A 185 -8.206 -5.563 -33.932 1.00 0.00 C ATOM 276 CD LYS A 185 -6.696 -5.380 -34.142 1.00 0.00 C ATOM 277 CE LYS A 185 -5.952 -5.597 -32.822 1.00 0.00 C ATOM 278 NZ LYS A 185 -4.492 -5.453 -33.004 1.00 0.00 N ATOM 0 H LYS A 185 -10.823 -3.247 -35.202 1.00 0.00 H new ATOM 0 HA LYS A 185 -8.011 -3.683 -35.985 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -10.040 -5.746 -35.033 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -8.608 -6.164 -35.953 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.562 -4.815 -33.224 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -8.389 -6.539 -33.483 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.337 -6.086 -34.891 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -6.492 -4.379 -34.523 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.302 -4.878 -32.081 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.177 -6.590 -32.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.012 -5.605 -32.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.157 -6.156 -33.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.278 -4.497 -33.353 1.00 0.00 H new ATOM 292 N PHE A 186 -8.790 -4.573 -38.261 1.00 0.00 N ATOM 293 CA PHE A 186 -9.146 -4.705 -39.675 1.00 0.00 C ATOM 294 C PHE A 186 -8.394 -5.873 -40.328 1.00 0.00 C ATOM 295 O PHE A 186 -7.218 -6.108 -40.030 1.00 0.00 O ATOM 296 CB PHE A 186 -8.823 -3.378 -40.386 1.00 0.00 C ATOM 297 CG PHE A 186 -9.044 -3.370 -41.891 1.00 0.00 C ATOM 298 CD1 PHE A 186 -10.350 -3.400 -42.413 1.00 0.00 C ATOM 299 CD2 PHE A 186 -7.948 -3.319 -42.774 1.00 0.00 C ATOM 300 CE1 PHE A 186 -10.564 -3.406 -43.803 1.00 0.00 C ATOM 301 CE2 PHE A 186 -8.161 -3.296 -44.165 1.00 0.00 C ATOM 302 CZ PHE A 186 -9.468 -3.349 -44.680 1.00 0.00 C ATOM 0 H PHE A 186 -7.829 -4.852 -38.065 1.00 0.00 H new ATOM 0 HA PHE A 186 -10.211 -4.921 -39.764 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -9.433 -2.591 -39.943 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -7.782 -3.124 -40.188 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -11.195 -3.419 -41.741 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -6.942 -3.297 -42.383 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -11.569 -3.454 -44.195 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -7.319 -3.238 -44.838 1.00 0.00 H new ATOM 0 HZ PHE A 186 -9.629 -3.346 -45.748 1.00 0.00 H new ATOM 312 N CYS A 187 -9.069 -6.578 -41.237 1.00 0.00 N ATOM 313 CA CYS A 187 -8.535 -7.691 -42.013 1.00 0.00 C ATOM 314 C CYS A 187 -8.388 -7.243 -43.477 1.00 0.00 C ATOM 315 O CYS A 187 -9.357 -7.182 -44.241 1.00 0.00 O ATOM 316 CB CYS A 187 -9.444 -8.919 -41.847 1.00 0.00 C ATOM 317 SG CYS A 187 -8.619 -10.386 -42.539 1.00 0.00 S ATOM 0 H CYS A 187 -10.044 -6.378 -41.460 1.00 0.00 H new ATOM 0 HA CYS A 187 -7.548 -7.984 -41.656 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -9.668 -9.079 -40.792 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.395 -8.751 -42.353 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.430 -10.998 -43.349 1.00 0.00 H new ATOM 322 N SER A 188 -7.163 -6.886 -43.869 1.00 0.00 N ATOM 323 CA SER A 188 -6.839 -6.422 -45.227 1.00 0.00 C ATOM 324 C SER A 188 -6.986 -7.503 -46.307 1.00 0.00 C ATOM 325 O SER A 188 -7.027 -7.180 -47.497 1.00 0.00 O ATOM 326 CB SER A 188 -5.420 -5.841 -45.254 1.00 0.00 C ATOM 327 OG SER A 188 -4.471 -6.803 -44.815 1.00 0.00 O ATOM 0 H SER A 188 -6.355 -6.910 -43.247 1.00 0.00 H new ATOM 0 HA SER A 188 -7.571 -5.652 -45.470 1.00 0.00 H new ATOM 0 HB2 SER A 188 -5.174 -5.517 -46.265 1.00 0.00 H new ATOM 0 HB3 SER A 188 -5.372 -4.959 -44.616 1.00 0.00 H new ATOM 0 HG SER A 188 -3.573 -6.412 -44.842 1.00 0.00 H new ATOM 333 N LEU A 189 -7.098 -8.776 -45.912 1.00 0.00 N ATOM 334 CA LEU A 189 -7.269 -9.919 -46.814 1.00 0.00 C ATOM 335 C LEU A 189 -8.755 -10.225 -47.111 1.00 0.00 C ATOM 336 O LEU A 189 -9.050 -10.879 -48.117 1.00 0.00 O ATOM 337 CB LEU A 189 -6.558 -11.154 -46.224 1.00 0.00 C ATOM 338 CG LEU A 189 -5.091 -10.939 -45.790 1.00 0.00 C ATOM 339 CD1 LEU A 189 -4.505 -12.247 -45.259 1.00 0.00 C ATOM 340 CD2 LEU A 189 -4.184 -10.455 -46.925 1.00 0.00 C ATOM 0 H LEU A 189 -7.071 -9.046 -44.929 1.00 0.00 H new ATOM 0 HA LEU A 189 -6.814 -9.659 -47.770 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -7.126 -11.499 -45.360 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -6.585 -11.954 -46.964 1.00 0.00 H new ATOM 0 HG LEU A 189 -5.121 -10.166 -45.022 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -3.471 -12.086 -44.956 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -5.086 -12.584 -44.401 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -4.539 -13.005 -46.041 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -3.169 -10.325 -46.549 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -4.182 -11.192 -47.728 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -4.554 -9.503 -47.306 1.00 0.00 H new ATOM 352 N CYS A 190 -9.669 -9.736 -46.261 1.00 0.00 N ATOM 353 CA CYS A 190 -11.121 -9.962 -46.320 1.00 0.00 C ATOM 354 C CYS A 190 -11.964 -8.669 -46.405 1.00 0.00 C ATOM 355 O CYS A 190 -13.174 -8.742 -46.641 1.00 0.00 O ATOM 356 CB CYS A 190 -11.527 -10.735 -45.049 1.00 0.00 C ATOM 357 SG CYS A 190 -10.653 -12.320 -44.866 1.00 0.00 S ATOM 0 H CYS A 190 -9.403 -9.143 -45.475 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.323 -10.516 -47.237 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.328 -10.115 -44.175 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -12.601 -10.920 -45.071 1.00 0.00 H new ATOM 0 HG CYS A 190 -11.426 -13.290 -45.256 1.00 0.00 H new ATOM 362 N HIS A 191 -11.349 -7.497 -46.191 1.00 0.00 N ATOM 363 CA HIS A 191 -11.995 -6.177 -46.131 1.00 0.00 C ATOM 364 C HIS A 191 -13.121 -6.145 -45.075 1.00 0.00 C ATOM 365 O HIS A 191 -14.279 -5.832 -45.365 1.00 0.00 O ATOM 366 CB HIS A 191 -12.386 -5.701 -47.543 1.00 0.00 C ATOM 367 CG HIS A 191 -12.545 -4.203 -47.636 1.00 0.00 C ATOM 368 ND1 HIS A 191 -13.648 -3.470 -47.239 1.00 0.00 N ATOM 369 CD2 HIS A 191 -11.614 -3.322 -48.117 1.00 0.00 C ATOM 370 CE1 HIS A 191 -13.394 -2.168 -47.471 1.00 0.00 C ATOM 371 NE2 HIS A 191 -12.162 -2.058 -48.006 1.00 0.00 N ATOM 0 H HIS A 191 -10.341 -7.440 -46.048 1.00 0.00 H new ATOM 0 HA HIS A 191 -11.283 -5.434 -45.773 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -11.626 -6.025 -48.254 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -13.321 -6.179 -47.836 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -10.638 -3.568 -48.508 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -14.066 -1.348 -47.263 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -11.709 -1.187 -48.283 1.00 0.00 H new ATOM 380 N ALA A 192 -12.763 -6.500 -43.837 1.00 0.00 N ATOM 381 CA ALA A 192 -13.653 -6.587 -42.673 1.00 0.00 C ATOM 382 C ALA A 192 -13.064 -5.837 -41.462 1.00 0.00 C ATOM 383 O ALA A 192 -11.848 -5.836 -41.271 1.00 0.00 O ATOM 384 CB ALA A 192 -13.882 -8.074 -42.361 1.00 0.00 C ATOM 0 H ALA A 192 -11.800 -6.746 -43.608 1.00 0.00 H new ATOM 0 HA ALA A 192 -14.606 -6.108 -42.895 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.541 -8.167 -41.498 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.340 -8.560 -43.222 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -12.927 -8.551 -42.141 1.00 0.00 H new ATOM 390 N THR A 193 -13.918 -5.206 -40.648 1.00 0.00 N ATOM 391 CA THR A 193 -13.540 -4.376 -39.480 1.00 0.00 C ATOM 392 C THR A 193 -14.165 -4.916 -38.189 1.00 0.00 C ATOM 393 O THR A 193 -15.287 -5.430 -38.215 1.00 0.00 O ATOM 394 CB THR A 193 -14.010 -2.921 -39.696 1.00 0.00 C ATOM 395 OG1 THR A 193 -13.596 -2.428 -40.955 1.00 0.00 O ATOM 396 CG2 THR A 193 -13.493 -1.930 -38.650 1.00 0.00 C ATOM 0 H THR A 193 -14.928 -5.256 -40.782 1.00 0.00 H new ATOM 0 HA THR A 193 -12.455 -4.409 -39.384 1.00 0.00 H new ATOM 0 HB THR A 193 -15.095 -2.983 -39.618 1.00 0.00 H new ATOM 0 HG1 THR A 193 -13.909 -1.506 -41.064 1.00 0.00 H new ATOM 0 HG21 THR A 193 -13.870 -0.933 -38.876 1.00 0.00 H new ATOM 0 HG22 THR A 193 -13.837 -2.232 -37.661 1.00 0.00 H new ATOM 0 HG23 THR A 193 -12.403 -1.918 -38.667 1.00 0.00 H new ATOM 404 N PHE A 194 -13.463 -4.788 -37.054 1.00 0.00 N ATOM 405 CA PHE A 194 -13.902 -5.285 -35.742 1.00 0.00 C ATOM 406 C PHE A 194 -13.617 -4.251 -34.640 1.00 0.00 C ATOM 407 O PHE A 194 -12.678 -3.461 -34.752 1.00 0.00 O ATOM 408 CB PHE A 194 -13.205 -6.629 -35.430 1.00 0.00 C ATOM 409 CG PHE A 194 -12.917 -7.493 -36.650 1.00 0.00 C ATOM 410 CD1 PHE A 194 -13.962 -8.164 -37.311 1.00 0.00 C ATOM 411 CD2 PHE A 194 -11.618 -7.526 -37.194 1.00 0.00 C ATOM 412 CE1 PHE A 194 -13.718 -8.823 -38.529 1.00 0.00 C ATOM 413 CE2 PHE A 194 -11.372 -8.191 -38.405 1.00 0.00 C ATOM 414 CZ PHE A 194 -12.426 -8.825 -39.080 1.00 0.00 C ATOM 0 H PHE A 194 -12.554 -4.326 -37.022 1.00 0.00 H new ATOM 0 HA PHE A 194 -14.979 -5.448 -35.772 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -12.266 -6.425 -34.916 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -13.830 -7.195 -34.740 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -14.953 -8.173 -36.882 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -10.807 -7.037 -36.676 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -14.524 -9.328 -39.041 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -10.374 -8.215 -38.816 1.00 0.00 H new ATOM 0 HZ PHE A 194 -12.244 -9.315 -40.025 1.00 0.00 H new ATOM 424 N ASN A 195 -14.422 -4.256 -33.573 1.00 0.00 N ATOM 425 CA ASN A 195 -14.328 -3.312 -32.445 1.00 0.00 C ATOM 426 C ASN A 195 -14.563 -4.004 -31.081 1.00 0.00 C ATOM 427 O ASN A 195 -15.054 -3.392 -30.133 1.00 0.00 O ATOM 428 CB ASN A 195 -15.314 -2.149 -32.696 1.00 0.00 C ATOM 429 CG ASN A 195 -14.978 -1.327 -33.931 1.00 0.00 C ATOM 430 OD1 ASN A 195 -15.485 -1.556 -35.021 1.00 0.00 O ATOM 431 ND2 ASN A 195 -14.127 -0.333 -33.801 1.00 0.00 N ATOM 0 H ASN A 195 -15.178 -4.932 -33.463 1.00 0.00 H new ATOM 0 HA ASN A 195 -13.315 -2.914 -32.390 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -16.321 -2.553 -32.800 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -15.322 -1.495 -31.824 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -13.891 0.245 -34.608 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -13.703 -0.140 -32.894 1.00 0.00 H new ATOM 438 N ASP A 196 -14.235 -5.295 -30.986 1.00 0.00 N ATOM 439 CA ASP A 196 -14.385 -6.154 -29.801 1.00 0.00 C ATOM 440 C ASP A 196 -13.351 -7.304 -29.886 1.00 0.00 C ATOM 441 O ASP A 196 -13.060 -7.764 -30.998 1.00 0.00 O ATOM 442 CB ASP A 196 -15.848 -6.646 -29.767 1.00 0.00 C ATOM 443 CG ASP A 196 -16.128 -7.727 -28.722 1.00 0.00 C ATOM 444 OD1 ASP A 196 -15.778 -8.897 -29.002 1.00 0.00 O ATOM 445 OD2 ASP A 196 -16.672 -7.387 -27.647 1.00 0.00 O ATOM 0 H ASP A 196 -13.835 -5.800 -31.776 1.00 0.00 H new ATOM 0 HA ASP A 196 -14.187 -5.624 -28.870 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -16.500 -5.794 -29.574 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -16.111 -7.033 -30.751 1.00 0.00 H new ATOM 450 N PRO A 197 -12.776 -7.779 -28.759 1.00 0.00 N ATOM 451 CA PRO A 197 -11.720 -8.795 -28.787 1.00 0.00 C ATOM 452 C PRO A 197 -12.161 -10.129 -29.394 1.00 0.00 C ATOM 453 O PRO A 197 -11.460 -10.721 -30.215 1.00 0.00 O ATOM 454 CB PRO A 197 -11.295 -9.012 -27.326 1.00 0.00 C ATOM 455 CG PRO A 197 -12.446 -8.449 -26.497 1.00 0.00 C ATOM 456 CD PRO A 197 -13.026 -7.356 -27.386 1.00 0.00 C ATOM 0 HA PRO A 197 -10.908 -8.441 -29.422 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -11.135 -10.069 -27.114 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -10.360 -8.497 -27.105 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -13.187 -9.215 -26.268 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -12.096 -8.049 -25.545 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -14.094 -7.231 -27.205 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -12.553 -6.395 -27.182 1.00 0.00 H new ATOM 464 N VAL A 198 -13.336 -10.605 -28.982 1.00 0.00 N ATOM 465 CA VAL A 198 -13.910 -11.880 -29.421 1.00 0.00 C ATOM 466 C VAL A 198 -14.394 -11.777 -30.866 1.00 0.00 C ATOM 467 O VAL A 198 -14.171 -12.703 -31.637 1.00 0.00 O ATOM 468 CB VAL A 198 -15.008 -12.330 -28.440 1.00 0.00 C ATOM 469 CG1 VAL A 198 -15.653 -13.658 -28.854 1.00 0.00 C ATOM 470 CG2 VAL A 198 -14.396 -12.516 -27.039 1.00 0.00 C ATOM 0 H VAL A 198 -13.929 -10.105 -28.320 1.00 0.00 H new ATOM 0 HA VAL A 198 -13.143 -12.655 -29.410 1.00 0.00 H new ATOM 0 HB VAL A 198 -15.776 -11.557 -28.443 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -16.420 -13.931 -28.130 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -16.106 -13.551 -29.840 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -14.892 -14.437 -28.887 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -15.172 -12.835 -26.343 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -13.613 -13.273 -27.082 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -13.970 -11.572 -26.700 1.00 0.00 H new ATOM 480 N MET A 199 -14.973 -10.643 -31.277 1.00 0.00 N ATOM 481 CA MET A 199 -15.378 -10.393 -32.671 1.00 0.00 C ATOM 482 C MET A 199 -14.173 -10.511 -33.620 1.00 0.00 C ATOM 483 O MET A 199 -14.251 -11.199 -34.640 1.00 0.00 O ATOM 484 CB MET A 199 -16.008 -8.994 -32.750 1.00 0.00 C ATOM 485 CG MET A 199 -16.572 -8.630 -34.126 1.00 0.00 C ATOM 486 SD MET A 199 -17.082 -6.891 -34.225 1.00 0.00 S ATOM 487 CE MET A 199 -17.767 -6.855 -35.904 1.00 0.00 C ATOM 0 H MET A 199 -15.177 -9.865 -30.649 1.00 0.00 H new ATOM 0 HA MET A 199 -16.107 -11.140 -32.984 1.00 0.00 H new ATOM 0 HB2 MET A 199 -16.809 -8.928 -32.014 1.00 0.00 H new ATOM 0 HB3 MET A 199 -15.257 -8.255 -32.472 1.00 0.00 H new ATOM 0 HG2 MET A 199 -15.819 -8.829 -34.889 1.00 0.00 H new ATOM 0 HG3 MET A 199 -17.426 -9.270 -34.347 1.00 0.00 H new ATOM 0 HE1 MET A 199 -18.128 -5.851 -36.128 1.00 0.00 H new ATOM 0 HE2 MET A 199 -16.992 -7.130 -36.619 1.00 0.00 H new ATOM 0 HE3 MET A 199 -18.593 -7.562 -35.975 1.00 0.00 H new ATOM 497 N ALA A 200 -13.044 -9.890 -33.255 1.00 0.00 N ATOM 498 CA ALA A 200 -11.793 -9.982 -34.005 1.00 0.00 C ATOM 499 C ALA A 200 -11.286 -11.434 -34.057 1.00 0.00 C ATOM 500 O ALA A 200 -11.044 -11.980 -35.136 1.00 0.00 O ATOM 501 CB ALA A 200 -10.755 -9.073 -33.333 1.00 0.00 C ATOM 0 H ALA A 200 -12.977 -9.305 -32.422 1.00 0.00 H new ATOM 0 HA ALA A 200 -11.961 -9.659 -35.032 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -9.814 -9.129 -33.880 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -11.116 -8.044 -33.336 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -10.597 -9.399 -32.305 1.00 0.00 H new ATOM 507 N GLN A 201 -11.151 -12.072 -32.888 1.00 0.00 N ATOM 508 CA GLN A 201 -10.658 -13.444 -32.769 1.00 0.00 C ATOM 509 C GLN A 201 -11.509 -14.458 -33.559 1.00 0.00 C ATOM 510 O GLN A 201 -10.956 -15.332 -34.227 1.00 0.00 O ATOM 511 CB GLN A 201 -10.568 -13.815 -31.279 1.00 0.00 C ATOM 512 CG GLN A 201 -9.891 -15.173 -31.043 1.00 0.00 C ATOM 513 CD GLN A 201 -9.732 -15.468 -29.552 1.00 0.00 C ATOM 514 OE1 GLN A 201 -8.800 -15.020 -28.895 1.00 0.00 O ATOM 515 NE2 GLN A 201 -10.627 -16.228 -28.954 1.00 0.00 N ATOM 0 H GLN A 201 -11.384 -11.644 -31.992 1.00 0.00 H new ATOM 0 HA GLN A 201 -9.665 -13.491 -33.217 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -10.013 -13.041 -30.750 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -11.571 -13.836 -30.853 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -10.482 -15.961 -31.510 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -8.912 -15.181 -31.523 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -11.409 -16.609 -29.486 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -10.537 -16.435 -27.959 1.00 0.00 H new ATOM 524 N GLN A 202 -12.841 -14.329 -33.516 1.00 0.00 N ATOM 525 CA GLN A 202 -13.784 -15.187 -34.240 1.00 0.00 C ATOM 526 C GLN A 202 -13.589 -15.073 -35.756 1.00 0.00 C ATOM 527 O GLN A 202 -13.573 -16.096 -36.445 1.00 0.00 O ATOM 528 CB GLN A 202 -15.234 -14.843 -33.846 1.00 0.00 C ATOM 529 CG GLN A 202 -15.637 -15.413 -32.474 1.00 0.00 C ATOM 530 CD GLN A 202 -15.792 -16.933 -32.486 1.00 0.00 C ATOM 531 OE1 GLN A 202 -14.883 -17.684 -32.155 1.00 0.00 O ATOM 532 NE2 GLN A 202 -16.942 -17.451 -32.867 1.00 0.00 N ATOM 0 H GLN A 202 -13.303 -13.607 -32.963 1.00 0.00 H new ATOM 0 HA GLN A 202 -13.585 -16.221 -33.959 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -15.353 -13.760 -33.832 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -15.912 -15.229 -34.607 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -14.885 -15.135 -31.735 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -16.577 -14.959 -32.159 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -17.709 -16.840 -33.146 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -17.065 -18.463 -32.883 1.00 0.00 H new ATOM 541 N HIS A 203 -13.377 -13.861 -36.283 1.00 0.00 N ATOM 542 CA HIS A 203 -13.091 -13.688 -37.709 1.00 0.00 C ATOM 543 C HIS A 203 -11.773 -14.389 -38.078 1.00 0.00 C ATOM 544 O HIS A 203 -11.752 -15.215 -38.988 1.00 0.00 O ATOM 545 CB HIS A 203 -13.048 -12.203 -38.098 1.00 0.00 C ATOM 546 CG HIS A 203 -12.764 -12.028 -39.573 1.00 0.00 C ATOM 547 ND1 HIS A 203 -13.696 -12.003 -40.589 1.00 0.00 N ATOM 548 CD2 HIS A 203 -11.527 -11.996 -40.166 1.00 0.00 C ATOM 549 CE1 HIS A 203 -13.034 -11.986 -41.761 1.00 0.00 C ATOM 550 NE2 HIS A 203 -11.707 -11.996 -41.553 1.00 0.00 N ATOM 0 H HIS A 203 -13.398 -12.993 -35.747 1.00 0.00 H new ATOM 0 HA HIS A 203 -13.901 -14.150 -38.273 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -14.000 -11.733 -37.851 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -12.280 -11.694 -37.515 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -10.578 -11.975 -39.651 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -13.504 -11.967 -42.733 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -10.976 -12.002 -42.265 1.00 0.00 H new ATOM 558 N TYR A 204 -10.687 -14.105 -37.349 1.00 0.00 N ATOM 559 CA TYR A 204 -9.352 -14.675 -37.583 1.00 0.00 C ATOM 560 C TYR A 204 -9.224 -16.211 -37.425 1.00 0.00 C ATOM 561 O TYR A 204 -8.139 -16.748 -37.661 1.00 0.00 O ATOM 562 CB TYR A 204 -8.323 -13.939 -36.702 1.00 0.00 C ATOM 563 CG TYR A 204 -8.194 -12.437 -36.931 1.00 0.00 C ATOM 564 CD1 TYR A 204 -8.181 -11.904 -38.237 1.00 0.00 C ATOM 565 CD2 TYR A 204 -8.041 -11.569 -35.829 1.00 0.00 C ATOM 566 CE1 TYR A 204 -8.053 -10.518 -38.442 1.00 0.00 C ATOM 567 CE2 TYR A 204 -7.902 -10.181 -36.030 1.00 0.00 C ATOM 568 CZ TYR A 204 -7.909 -9.649 -37.338 1.00 0.00 C ATOM 569 OH TYR A 204 -7.753 -8.309 -37.525 1.00 0.00 O ATOM 0 H TYR A 204 -10.711 -13.457 -36.561 1.00 0.00 H new ATOM 0 HA TYR A 204 -9.151 -14.514 -38.642 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -8.585 -14.105 -35.657 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -7.346 -14.395 -36.862 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -8.270 -12.565 -39.086 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -8.030 -11.970 -34.826 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.065 -10.118 -39.445 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -7.790 -9.522 -35.181 1.00 0.00 H new ATOM 0 HH TYR A 204 -8.608 -7.915 -37.795 1.00 0.00 H new ATOM 579 N VAL A 205 -10.293 -16.933 -37.056 1.00 0.00 N ATOM 580 CA VAL A 205 -10.292 -18.404 -36.900 1.00 0.00 C ATOM 581 C VAL A 205 -11.418 -19.118 -37.670 1.00 0.00 C ATOM 582 O VAL A 205 -11.271 -20.297 -38.004 1.00 0.00 O ATOM 583 CB VAL A 205 -10.270 -18.779 -35.400 1.00 0.00 C ATOM 584 CG1 VAL A 205 -11.636 -18.648 -34.717 1.00 0.00 C ATOM 585 CG2 VAL A 205 -9.737 -20.195 -35.155 1.00 0.00 C ATOM 0 H VAL A 205 -11.198 -16.509 -36.853 1.00 0.00 H new ATOM 0 HA VAL A 205 -9.377 -18.771 -37.365 1.00 0.00 H new ATOM 0 HB VAL A 205 -9.590 -18.052 -34.955 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -11.546 -18.927 -33.667 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -11.982 -17.617 -34.790 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -12.353 -19.307 -35.207 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -9.743 -20.406 -34.086 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -10.370 -20.917 -35.671 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -8.718 -20.271 -35.534 1.00 0.00 H new ATOM 595 N GLY A 206 -12.524 -18.432 -37.982 1.00 0.00 N ATOM 596 CA GLY A 206 -13.675 -18.997 -38.701 1.00 0.00 C ATOM 597 C GLY A 206 -13.423 -19.327 -40.180 1.00 0.00 C ATOM 598 O GLY A 206 -12.529 -18.770 -40.825 1.00 0.00 O ATOM 0 H GLY A 206 -12.648 -17.449 -37.738 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -13.991 -19.907 -38.191 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -14.504 -18.292 -38.638 1.00 0.00 H new ATOM 602 N LYS A 207 -14.242 -20.234 -40.734 1.00 0.00 N ATOM 603 CA LYS A 207 -14.166 -20.721 -42.131 1.00 0.00 C ATOM 604 C LYS A 207 -14.191 -19.612 -43.193 1.00 0.00 C ATOM 605 O LYS A 207 -13.533 -19.739 -44.227 1.00 0.00 O ATOM 606 CB LYS A 207 -15.272 -21.773 -42.383 1.00 0.00 C ATOM 607 CG LYS A 207 -14.728 -23.129 -42.867 1.00 0.00 C ATOM 608 CD LYS A 207 -14.053 -23.069 -44.246 1.00 0.00 C ATOM 609 CE LYS A 207 -13.607 -24.466 -44.684 1.00 0.00 C ATOM 610 NZ LYS A 207 -12.958 -24.426 -46.012 1.00 0.00 N ATOM 0 H LYS A 207 -15.002 -20.666 -40.209 1.00 0.00 H new ATOM 0 HA LYS A 207 -13.186 -21.185 -42.242 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -15.836 -21.924 -41.462 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.970 -21.385 -43.124 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -14.010 -23.503 -42.137 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -15.548 -23.846 -42.905 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -14.745 -22.655 -44.979 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -13.192 -22.401 -44.208 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -12.914 -24.877 -43.950 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -14.469 -25.133 -44.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -12.666 -25.386 -46.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -13.629 -24.056 -46.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -12.123 -23.808 -45.972 1.00 0.00 H new ATOM 624 N LYS A 208 -14.915 -18.514 -42.939 1.00 0.00 N ATOM 625 CA LYS A 208 -15.015 -17.356 -43.848 1.00 0.00 C ATOM 626 C LYS A 208 -13.651 -16.727 -44.153 1.00 0.00 C ATOM 627 O LYS A 208 -13.359 -16.465 -45.319 1.00 0.00 O ATOM 628 CB LYS A 208 -16.013 -16.334 -43.275 1.00 0.00 C ATOM 629 CG LYS A 208 -16.365 -15.247 -44.304 1.00 0.00 C ATOM 630 CD LYS A 208 -17.452 -14.303 -43.767 1.00 0.00 C ATOM 631 CE LYS A 208 -17.818 -13.211 -44.780 1.00 0.00 C ATOM 632 NZ LYS A 208 -18.494 -13.767 -45.974 1.00 0.00 N ATOM 0 H LYS A 208 -15.458 -18.400 -42.083 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.391 -17.708 -44.808 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -16.922 -16.848 -42.963 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -15.588 -15.869 -42.385 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -15.472 -14.674 -44.551 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -16.709 -15.714 -45.227 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -18.343 -14.880 -43.519 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -17.105 -13.839 -42.844 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -18.469 -12.478 -44.303 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -16.915 -12.684 -45.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -18.800 -12.990 -46.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -17.834 -14.383 -46.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -19.323 -14.320 -45.677 1.00 0.00 H new ATOM 646 N HIS A 209 -12.795 -16.557 -43.139 1.00 0.00 N ATOM 647 CA HIS A 209 -11.441 -16.018 -43.313 1.00 0.00 C ATOM 648 C HIS A 209 -10.579 -16.973 -44.136 1.00 0.00 C ATOM 649 O HIS A 209 -9.830 -16.538 -45.005 1.00 0.00 O ATOM 650 CB HIS A 209 -10.817 -15.747 -41.939 1.00 0.00 C ATOM 651 CG HIS A 209 -9.393 -15.232 -41.982 1.00 0.00 C ATOM 652 ND1 HIS A 209 -9.010 -13.915 -42.262 1.00 0.00 N ATOM 653 CD2 HIS A 209 -8.269 -15.979 -41.761 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.668 -13.906 -42.226 1.00 0.00 C ATOM 655 NE2 HIS A 209 -7.195 -15.129 -41.926 1.00 0.00 N ATOM 0 H HIS A 209 -13.022 -16.790 -42.172 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.497 -15.078 -43.861 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -11.436 -15.022 -41.411 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.839 -16.668 -41.357 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -8.230 -17.028 -41.507 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -7.054 -13.038 -42.412 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -6.212 -15.384 -41.836 1.00 0.00 H new