USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 -175:sc= 0.584 USER MOD Set 1.2: A 190 CYS SG : rot 151:sc= 0.221 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -0.723 K(o=-0.49,f=-1.3) USER MOD Set 1.4: A 209 HIS : no HD1:sc= -0.572 X(o=-0.49,f=-0.27) 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=-0.037) USER MOD Single : A 193 THR OG1 : rot -57:sc= 0.753 USER MOD Single : A 195 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 199 MET CE :methyl 176:sc= 0 (180deg=-0.0201) USER MOD Single : A 201 GLN : amide:sc= -0.0423 X(o=-0.042,f=-0.042) USER MOD Single : A 202 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.16) USER MOD Single : A 204 TYR OH : rot -12:sc= 0.741 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00799) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -10.695 -5.084 -24.755 1.00 0.00 N ATOM 233 CA ASP A 182 -11.483 -5.022 -25.996 1.00 0.00 C ATOM 234 C ASP A 182 -10.986 -3.923 -26.966 1.00 0.00 C ATOM 235 O ASP A 182 -11.654 -2.900 -27.153 1.00 0.00 O ATOM 236 CB ASP A 182 -12.973 -4.885 -25.608 1.00 0.00 C ATOM 237 CG ASP A 182 -13.367 -3.571 -24.901 1.00 0.00 C ATOM 238 OD1 ASP A 182 -12.616 -3.111 -24.006 1.00 0.00 O ATOM 239 OD2 ASP A 182 -14.456 -3.038 -25.223 1.00 0.00 O ATOM 0 HA ASP A 182 -11.353 -5.942 -26.565 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -13.574 -4.983 -26.512 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -13.237 -5.719 -24.957 1.00 0.00 H new ATOM 244 N PRO A 183 -9.800 -4.101 -27.583 1.00 0.00 N ATOM 245 CA PRO A 183 -9.229 -3.128 -28.515 1.00 0.00 C ATOM 246 C PRO A 183 -9.959 -3.116 -29.870 1.00 0.00 C ATOM 247 O PRO A 183 -10.591 -4.097 -30.273 1.00 0.00 O ATOM 248 CB PRO A 183 -7.766 -3.557 -28.681 1.00 0.00 C ATOM 249 CG PRO A 183 -7.824 -5.074 -28.509 1.00 0.00 C ATOM 250 CD PRO A 183 -8.918 -5.257 -27.458 1.00 0.00 C ATOM 0 HA PRO A 183 -9.326 -2.112 -28.133 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -7.373 -3.278 -29.659 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -7.123 -3.092 -27.934 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -8.073 -5.577 -29.443 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -6.869 -5.479 -28.173 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -9.466 -6.185 -27.624 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -8.491 -5.314 -26.457 1.00 0.00 H new ATOM 258 N ASP A 184 -9.834 -2.010 -30.607 1.00 0.00 N ATOM 259 CA ASP A 184 -10.383 -1.878 -31.962 1.00 0.00 C ATOM 260 C ASP A 184 -9.520 -2.676 -32.964 1.00 0.00 C ATOM 261 O ASP A 184 -8.287 -2.625 -32.903 1.00 0.00 O ATOM 262 CB ASP A 184 -10.440 -0.390 -32.341 1.00 0.00 C ATOM 263 CG ASP A 184 -11.103 -0.170 -33.707 1.00 0.00 C ATOM 264 OD1 ASP A 184 -12.347 -0.023 -33.736 1.00 0.00 O ATOM 265 OD2 ASP A 184 -10.365 -0.143 -34.720 1.00 0.00 O ATOM 0 H ASP A 184 -9.347 -1.175 -30.280 1.00 0.00 H new ATOM 0 HA ASP A 184 -11.393 -2.286 -31.993 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -10.992 0.158 -31.577 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -9.430 0.019 -32.358 1.00 0.00 H new ATOM 270 N LYS A 185 -10.158 -3.400 -33.892 1.00 0.00 N ATOM 271 CA LYS A 185 -9.509 -4.231 -34.920 1.00 0.00 C ATOM 272 C LYS A 185 -10.194 -4.049 -36.279 1.00 0.00 C ATOM 273 O LYS A 185 -11.317 -3.545 -36.347 1.00 0.00 O ATOM 274 CB LYS A 185 -9.544 -5.702 -34.460 1.00 0.00 C ATOM 275 CG LYS A 185 -8.655 -6.050 -33.253 1.00 0.00 C ATOM 276 CD LYS A 185 -7.155 -5.908 -33.545 1.00 0.00 C ATOM 277 CE LYS A 185 -6.340 -6.331 -32.319 1.00 0.00 C ATOM 278 NZ LYS A 185 -4.890 -6.212 -32.577 1.00 0.00 N ATOM 0 H LYS A 185 -11.176 -3.426 -33.952 1.00 0.00 H new ATOM 0 HA LYS A 185 -8.471 -3.922 -35.045 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -10.574 -5.961 -34.215 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -9.248 -6.332 -35.299 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.919 -5.402 -32.417 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -8.862 -7.073 -32.941 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.883 -6.524 -34.403 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -6.923 -4.876 -33.807 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.613 -5.710 -31.465 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.582 -7.360 -32.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.362 -6.505 -31.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.628 -6.823 -33.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.658 -5.224 -32.806 1.00 0.00 H new ATOM 292 N PHE A 186 -9.531 -4.462 -37.361 1.00 0.00 N ATOM 293 CA PHE A 186 -10.032 -4.320 -38.735 1.00 0.00 C ATOM 294 C PHE A 186 -9.626 -5.504 -39.632 1.00 0.00 C ATOM 295 O PHE A 186 -8.599 -6.146 -39.397 1.00 0.00 O ATOM 296 CB PHE A 186 -9.488 -2.990 -39.308 1.00 0.00 C ATOM 297 CG PHE A 186 -10.261 -2.429 -40.492 1.00 0.00 C ATOM 298 CD1 PHE A 186 -10.019 -2.895 -41.800 1.00 0.00 C ATOM 299 CD2 PHE A 186 -11.251 -1.450 -40.280 1.00 0.00 C ATOM 300 CE1 PHE A 186 -10.826 -2.458 -42.866 1.00 0.00 C ATOM 301 CE2 PHE A 186 -12.015 -0.966 -41.359 1.00 0.00 C ATOM 302 CZ PHE A 186 -11.818 -1.487 -42.649 1.00 0.00 C ATOM 0 H PHE A 186 -8.617 -4.912 -37.310 1.00 0.00 H new ATOM 0 HA PHE A 186 -11.122 -4.313 -38.715 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -9.483 -2.245 -38.512 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -8.451 -3.140 -39.610 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -9.212 -3.589 -41.984 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -11.425 -1.069 -39.285 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -10.683 -2.870 -43.854 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -12.753 -0.194 -41.195 1.00 0.00 H new ATOM 0 HZ PHE A 186 -12.427 -1.142 -43.471 1.00 0.00 H new ATOM 312 N CYS A 187 -10.408 -5.755 -40.684 1.00 0.00 N ATOM 313 CA CYS A 187 -10.168 -6.756 -41.722 1.00 0.00 C ATOM 314 C CYS A 187 -10.157 -6.055 -43.090 1.00 0.00 C ATOM 315 O CYS A 187 -11.182 -5.555 -43.567 1.00 0.00 O ATOM 316 CB CYS A 187 -11.233 -7.857 -41.655 1.00 0.00 C ATOM 317 SG CYS A 187 -10.925 -9.066 -42.978 1.00 0.00 S ATOM 0 H CYS A 187 -11.272 -5.237 -40.842 1.00 0.00 H new ATOM 0 HA CYS A 187 -9.202 -7.236 -41.567 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -11.205 -8.349 -40.683 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -12.228 -7.425 -41.765 1.00 0.00 H new ATOM 0 HG CYS A 187 -11.881 -9.947 -42.992 1.00 0.00 H new ATOM 322 N SER A 188 -8.976 -5.974 -43.709 1.00 0.00 N ATOM 323 CA SER A 188 -8.767 -5.330 -45.013 1.00 0.00 C ATOM 324 C SER A 188 -9.196 -6.200 -46.206 1.00 0.00 C ATOM 325 O SER A 188 -9.355 -5.682 -47.314 1.00 0.00 O ATOM 326 CB SER A 188 -7.305 -4.899 -45.146 1.00 0.00 C ATOM 327 OG SER A 188 -6.430 -6.007 -44.988 1.00 0.00 O ATOM 0 H SER A 188 -8.120 -6.361 -43.312 1.00 0.00 H new ATOM 0 HA SER A 188 -9.415 -4.454 -45.043 1.00 0.00 H new ATOM 0 HB2 SER A 188 -7.145 -4.441 -46.122 1.00 0.00 H new ATOM 0 HB3 SER A 188 -7.076 -4.141 -44.397 1.00 0.00 H new ATOM 0 HG SER A 188 -5.502 -5.706 -45.079 1.00 0.00 H new ATOM 333 N LEU A 189 -9.441 -7.498 -45.990 1.00 0.00 N ATOM 334 CA LEU A 189 -9.963 -8.426 -46.997 1.00 0.00 C ATOM 335 C LEU A 189 -11.488 -8.231 -47.109 1.00 0.00 C ATOM 336 O LEU A 189 -11.995 -7.946 -48.198 1.00 0.00 O ATOM 337 CB LEU A 189 -9.593 -9.867 -46.583 1.00 0.00 C ATOM 338 CG LEU A 189 -10.384 -10.975 -47.294 1.00 0.00 C ATOM 339 CD1 LEU A 189 -9.953 -11.121 -48.753 1.00 0.00 C ATOM 340 CD2 LEU A 189 -10.126 -12.273 -46.546 1.00 0.00 C ATOM 0 H LEU A 189 -9.277 -7.942 -45.086 1.00 0.00 H new ATOM 0 HA LEU A 189 -9.526 -8.233 -47.977 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.531 -10.021 -46.774 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -9.742 -9.969 -45.508 1.00 0.00 H new ATOM 0 HG LEU A 189 -11.445 -10.725 -47.294 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -10.533 -11.914 -49.226 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -10.125 -10.182 -49.279 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -8.893 -11.372 -48.796 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -10.674 -13.084 -47.025 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -9.059 -12.497 -46.562 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -10.459 -12.170 -45.513 1.00 0.00 H new ATOM 352 N CYS A 190 -12.207 -8.378 -45.993 1.00 0.00 N ATOM 353 CA CYS A 190 -13.662 -8.273 -45.898 1.00 0.00 C ATOM 354 C CYS A 190 -14.180 -6.825 -45.729 1.00 0.00 C ATOM 355 O CYS A 190 -15.397 -6.610 -45.746 1.00 0.00 O ATOM 356 CB CYS A 190 -14.113 -9.142 -44.707 1.00 0.00 C ATOM 357 SG CYS A 190 -13.560 -10.877 -44.850 1.00 0.00 S ATOM 0 H CYS A 190 -11.771 -8.582 -45.094 1.00 0.00 H new ATOM 0 HA CYS A 190 -14.086 -8.620 -46.840 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -13.722 -8.716 -43.783 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -15.200 -9.116 -44.635 1.00 0.00 H new ATOM 0 HG CYS A 190 -13.407 -11.383 -43.662 1.00 0.00 H new ATOM 362 N HIS A 191 -13.284 -5.842 -45.545 1.00 0.00 N ATOM 363 CA HIS A 191 -13.598 -4.424 -45.280 1.00 0.00 C ATOM 364 C HIS A 191 -14.549 -4.304 -44.077 1.00 0.00 C ATOM 365 O HIS A 191 -15.681 -3.823 -44.193 1.00 0.00 O ATOM 366 CB HIS A 191 -14.066 -3.713 -46.564 1.00 0.00 C ATOM 367 CG HIS A 191 -13.015 -3.706 -47.648 1.00 0.00 C ATOM 368 ND1 HIS A 191 -12.708 -4.759 -48.491 1.00 0.00 N ATOM 369 CD2 HIS A 191 -12.163 -2.677 -47.943 1.00 0.00 C ATOM 370 CE1 HIS A 191 -11.684 -4.381 -49.278 1.00 0.00 C ATOM 371 NE2 HIS A 191 -11.342 -3.115 -48.965 1.00 0.00 N ATOM 0 H HIS A 191 -12.280 -6.018 -45.578 1.00 0.00 H new ATOM 0 HA HIS A 191 -12.695 -3.888 -44.986 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -14.964 -4.204 -46.939 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -14.341 -2.686 -46.325 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -12.137 -1.707 -47.468 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -11.214 -4.991 -50.035 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -10.601 -2.571 -49.408 1.00 0.00 H new ATOM 380 N ALA A 192 -14.080 -4.791 -42.926 1.00 0.00 N ATOM 381 CA ALA A 192 -14.839 -4.891 -41.672 1.00 0.00 C ATOM 382 C ALA A 192 -14.072 -4.343 -40.454 1.00 0.00 C ATOM 383 O ALA A 192 -12.848 -4.224 -40.483 1.00 0.00 O ATOM 384 CB ALA A 192 -15.230 -6.367 -41.475 1.00 0.00 C ATOM 0 H ALA A 192 -13.126 -5.140 -42.836 1.00 0.00 H new ATOM 0 HA ALA A 192 -15.728 -4.266 -41.748 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -15.796 -6.473 -40.550 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -15.842 -6.696 -42.315 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -14.329 -6.978 -41.421 1.00 0.00 H new ATOM 390 N THR A 193 -14.794 -4.022 -39.375 1.00 0.00 N ATOM 391 CA THR A 193 -14.259 -3.441 -38.124 1.00 0.00 C ATOM 392 C THR A 193 -14.828 -4.171 -36.903 1.00 0.00 C ATOM 393 O THR A 193 -15.987 -4.597 -36.925 1.00 0.00 O ATOM 394 CB THR A 193 -14.625 -1.946 -38.016 1.00 0.00 C ATOM 395 OG1 THR A 193 -14.469 -1.275 -39.249 1.00 0.00 O ATOM 396 CG2 THR A 193 -13.777 -1.192 -36.989 1.00 0.00 C ATOM 0 H THR A 193 -15.804 -4.162 -39.341 1.00 0.00 H new ATOM 0 HA THR A 193 -13.175 -3.552 -38.148 1.00 0.00 H new ATOM 0 HB THR A 193 -15.669 -1.945 -37.701 1.00 0.00 H new ATOM 0 HG1 THR A 193 -13.547 -1.381 -39.565 1.00 0.00 H new ATOM 0 HG21 THR A 193 -14.084 -0.146 -36.961 1.00 0.00 H new ATOM 0 HG22 THR A 193 -13.917 -1.638 -36.004 1.00 0.00 H new ATOM 0 HG23 THR A 193 -12.725 -1.254 -37.269 1.00 0.00 H new ATOM 404 N PHE A 194 -14.039 -4.304 -35.831 1.00 0.00 N ATOM 405 CA PHE A 194 -14.417 -5.011 -34.598 1.00 0.00 C ATOM 406 C PHE A 194 -13.989 -4.214 -33.357 1.00 0.00 C ATOM 407 O PHE A 194 -13.030 -3.441 -33.407 1.00 0.00 O ATOM 408 CB PHE A 194 -13.796 -6.425 -34.592 1.00 0.00 C ATOM 409 CG PHE A 194 -13.702 -7.074 -35.964 1.00 0.00 C ATOM 410 CD1 PHE A 194 -14.860 -7.562 -36.598 1.00 0.00 C ATOM 411 CD2 PHE A 194 -12.477 -7.065 -36.661 1.00 0.00 C ATOM 412 CE1 PHE A 194 -14.798 -8.005 -37.930 1.00 0.00 C ATOM 413 CE2 PHE A 194 -12.415 -7.509 -37.992 1.00 0.00 C ATOM 414 CZ PHE A 194 -13.579 -7.968 -38.628 1.00 0.00 C ATOM 0 H PHE A 194 -13.097 -3.914 -35.794 1.00 0.00 H new ATOM 0 HA PHE A 194 -15.502 -5.108 -34.567 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -12.797 -6.368 -34.161 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -14.389 -7.066 -33.940 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -15.796 -7.596 -36.061 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -11.582 -6.715 -36.169 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -15.688 -8.374 -38.418 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -11.475 -7.497 -38.524 1.00 0.00 H new ATOM 0 HZ PHE A 194 -13.538 -8.294 -39.657 1.00 0.00 H new ATOM 424 N ASN A 195 -14.702 -4.403 -32.245 1.00 0.00 N ATOM 425 CA ASN A 195 -14.492 -3.695 -30.973 1.00 0.00 C ATOM 426 C ASN A 195 -14.555 -4.618 -29.736 1.00 0.00 C ATOM 427 O ASN A 195 -14.812 -4.159 -28.624 1.00 0.00 O ATOM 428 CB ASN A 195 -15.495 -2.524 -30.895 1.00 0.00 C ATOM 429 CG ASN A 195 -16.944 -2.953 -30.680 1.00 0.00 C ATOM 430 OD1 ASN A 195 -17.406 -3.982 -31.155 1.00 0.00 O ATOM 431 ND2 ASN A 195 -17.720 -2.170 -29.963 1.00 0.00 N ATOM 0 H ASN A 195 -15.468 -5.075 -32.200 1.00 0.00 H new ATOM 0 HA ASN A 195 -13.475 -3.304 -30.957 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -15.200 -1.861 -30.081 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -15.432 -1.945 -31.816 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -18.696 -2.423 -29.808 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -17.346 -1.310 -29.562 1.00 0.00 H new ATOM 438 N ASP A 196 -14.319 -5.921 -29.919 1.00 0.00 N ATOM 439 CA ASP A 196 -14.292 -6.950 -28.870 1.00 0.00 C ATOM 440 C ASP A 196 -13.282 -8.054 -29.239 1.00 0.00 C ATOM 441 O ASP A 196 -13.053 -8.294 -30.431 1.00 0.00 O ATOM 442 CB ASP A 196 -15.701 -7.537 -28.665 1.00 0.00 C ATOM 443 CG ASP A 196 -16.570 -6.663 -27.753 1.00 0.00 C ATOM 444 OD1 ASP A 196 -16.237 -6.578 -26.547 1.00 0.00 O ATOM 445 OD2 ASP A 196 -17.583 -6.114 -28.247 1.00 0.00 O ATOM 0 H ASP A 196 -14.133 -6.307 -30.845 1.00 0.00 H new ATOM 0 HA ASP A 196 -13.974 -6.495 -27.932 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -16.190 -7.647 -29.633 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -15.617 -8.535 -28.235 1.00 0.00 H new ATOM 450 N PRO A 197 -12.673 -8.738 -28.248 1.00 0.00 N ATOM 451 CA PRO A 197 -11.639 -9.740 -28.507 1.00 0.00 C ATOM 452 C PRO A 197 -12.175 -10.958 -29.259 1.00 0.00 C ATOM 453 O PRO A 197 -11.596 -11.417 -30.245 1.00 0.00 O ATOM 454 CB PRO A 197 -11.106 -10.163 -27.129 1.00 0.00 C ATOM 455 CG PRO A 197 -12.188 -9.742 -26.137 1.00 0.00 C ATOM 456 CD PRO A 197 -12.896 -8.577 -26.816 1.00 0.00 C ATOM 0 HA PRO A 197 -10.862 -9.317 -29.143 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.930 -11.238 -27.088 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -10.157 -9.676 -26.907 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -12.878 -10.560 -25.931 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -11.756 -9.442 -25.182 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -13.961 -8.583 -26.586 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -12.499 -7.624 -26.466 1.00 0.00 H new ATOM 464 N VAL A 198 -13.303 -11.483 -28.780 1.00 0.00 N ATOM 465 CA VAL A 198 -13.962 -12.668 -29.338 1.00 0.00 C ATOM 466 C VAL A 198 -14.581 -12.348 -30.698 1.00 0.00 C ATOM 467 O VAL A 198 -14.482 -13.169 -31.602 1.00 0.00 O ATOM 468 CB VAL A 198 -14.974 -13.232 -28.323 1.00 0.00 C ATOM 469 CG1 VAL A 198 -15.716 -14.464 -28.853 1.00 0.00 C ATOM 470 CG2 VAL A 198 -14.235 -13.642 -27.036 1.00 0.00 C ATOM 0 H VAL A 198 -13.795 -11.090 -27.978 1.00 0.00 H new ATOM 0 HA VAL A 198 -13.225 -13.451 -29.518 1.00 0.00 H new ATOM 0 HB VAL A 198 -15.704 -12.445 -28.134 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -16.416 -14.820 -28.097 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -16.263 -14.198 -29.758 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -14.997 -15.251 -29.081 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -14.950 -14.041 -26.317 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -13.492 -14.404 -27.270 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -13.739 -12.771 -26.608 1.00 0.00 H new ATOM 480 N MET A 199 -15.141 -11.147 -30.893 1.00 0.00 N ATOM 481 CA MET A 199 -15.679 -10.719 -32.194 1.00 0.00 C ATOM 482 C MET A 199 -14.577 -10.700 -33.265 1.00 0.00 C ATOM 483 O MET A 199 -14.753 -11.260 -34.349 1.00 0.00 O ATOM 484 CB MET A 199 -16.338 -9.337 -32.049 1.00 0.00 C ATOM 485 CG MET A 199 -17.029 -8.858 -33.334 1.00 0.00 C ATOM 486 SD MET A 199 -18.337 -9.932 -33.998 1.00 0.00 S ATOM 487 CE MET A 199 -19.587 -9.796 -32.689 1.00 0.00 C ATOM 0 H MET A 199 -15.234 -10.446 -30.158 1.00 0.00 H new ATOM 0 HA MET A 199 -16.434 -11.435 -32.519 1.00 0.00 H new ATOM 0 HB2 MET A 199 -17.070 -9.374 -31.243 1.00 0.00 H new ATOM 0 HB3 MET A 199 -15.580 -8.609 -31.759 1.00 0.00 H new ATOM 0 HG2 MET A 199 -17.458 -7.874 -33.144 1.00 0.00 H new ATOM 0 HG3 MET A 199 -16.268 -8.731 -34.104 1.00 0.00 H new ATOM 0 HE1 MET A 199 -20.482 -10.344 -32.983 1.00 0.00 H new ATOM 0 HE2 MET A 199 -19.192 -10.216 -31.764 1.00 0.00 H new ATOM 0 HE3 MET A 199 -19.838 -8.747 -32.533 1.00 0.00 H new ATOM 497 N ALA A 200 -13.419 -10.110 -32.941 1.00 0.00 N ATOM 498 CA ALA A 200 -12.253 -10.086 -33.822 1.00 0.00 C ATOM 499 C ALA A 200 -11.790 -11.511 -34.170 1.00 0.00 C ATOM 500 O ALA A 200 -11.661 -11.864 -35.344 1.00 0.00 O ATOM 501 CB ALA A 200 -11.127 -9.311 -33.123 1.00 0.00 C ATOM 0 H ALA A 200 -13.268 -9.633 -32.052 1.00 0.00 H new ATOM 0 HA ALA A 200 -12.519 -9.593 -34.757 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -10.249 -9.284 -33.768 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -11.458 -8.293 -32.919 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -10.873 -9.805 -32.185 1.00 0.00 H new ATOM 507 N GLN A 201 -11.565 -12.344 -33.146 1.00 0.00 N ATOM 508 CA GLN A 201 -11.102 -13.719 -33.320 1.00 0.00 C ATOM 509 C GLN A 201 -12.079 -14.571 -34.155 1.00 0.00 C ATOM 510 O GLN A 201 -11.660 -15.257 -35.089 1.00 0.00 O ATOM 511 CB GLN A 201 -10.848 -14.340 -31.934 1.00 0.00 C ATOM 512 CG GLN A 201 -10.176 -15.723 -31.979 1.00 0.00 C ATOM 513 CD GLN A 201 -8.749 -15.672 -32.529 1.00 0.00 C ATOM 514 OE1 GLN A 201 -8.501 -15.842 -33.715 1.00 0.00 O ATOM 515 NE2 GLN A 201 -7.756 -15.428 -31.697 1.00 0.00 N ATOM 0 H GLN A 201 -11.701 -12.078 -32.171 1.00 0.00 H new ATOM 0 HA GLN A 201 -10.171 -13.701 -33.886 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -10.222 -13.662 -31.353 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -11.798 -14.427 -31.407 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -10.158 -16.146 -30.975 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -10.775 -16.393 -32.596 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -7.945 -15.284 -30.705 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -6.798 -15.383 -32.045 1.00 0.00 H new ATOM 524 N GLN A 202 -13.382 -14.505 -33.852 1.00 0.00 N ATOM 525 CA GLN A 202 -14.436 -15.232 -34.571 1.00 0.00 C ATOM 526 C GLN A 202 -14.509 -14.821 -36.047 1.00 0.00 C ATOM 527 O GLN A 202 -14.736 -15.678 -36.902 1.00 0.00 O ATOM 528 CB GLN A 202 -15.799 -15.034 -33.885 1.00 0.00 C ATOM 529 CG GLN A 202 -15.935 -15.852 -32.587 1.00 0.00 C ATOM 530 CD GLN A 202 -15.961 -17.364 -32.824 1.00 0.00 C ATOM 531 OE1 GLN A 202 -16.683 -17.886 -33.664 1.00 0.00 O ATOM 532 NE2 GLN A 202 -15.174 -18.134 -32.099 1.00 0.00 N ATOM 0 H GLN A 202 -13.740 -13.934 -33.086 1.00 0.00 H new ATOM 0 HA GLN A 202 -14.180 -16.291 -34.539 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -15.938 -13.977 -33.660 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -16.593 -15.320 -34.575 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -15.104 -15.609 -31.924 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -16.850 -15.556 -32.073 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -14.564 -17.720 -31.394 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -15.175 -19.144 -32.243 1.00 0.00 H new ATOM 541 N HIS A 203 -14.277 -13.540 -36.364 1.00 0.00 N ATOM 542 CA HIS A 203 -14.250 -13.084 -37.753 1.00 0.00 C ATOM 543 C HIS A 203 -13.080 -13.729 -38.517 1.00 0.00 C ATOM 544 O HIS A 203 -13.298 -14.380 -39.540 1.00 0.00 O ATOM 545 CB HIS A 203 -14.183 -11.549 -37.835 1.00 0.00 C ATOM 546 CG HIS A 203 -14.216 -11.094 -39.273 1.00 0.00 C ATOM 547 ND1 HIS A 203 -15.345 -10.937 -40.049 1.00 0.00 N ATOM 548 CD2 HIS A 203 -13.134 -10.965 -40.107 1.00 0.00 C ATOM 549 CE1 HIS A 203 -14.952 -10.769 -41.324 1.00 0.00 C ATOM 550 NE2 HIS A 203 -13.613 -10.802 -41.410 1.00 0.00 N ATOM 0 H HIS A 203 -14.106 -12.806 -35.677 1.00 0.00 H new ATOM 0 HA HIS A 203 -15.180 -13.400 -38.227 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -15.021 -11.113 -37.290 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -13.271 -11.193 -37.356 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -16.309 -10.947 -39.715 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -12.096 -10.986 -39.809 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -15.620 -10.627 -42.161 1.00 0.00 H new ATOM 558 N TYR A 204 -11.846 -13.580 -38.017 1.00 0.00 N ATOM 559 CA TYR A 204 -10.644 -14.111 -38.671 1.00 0.00 C ATOM 560 C TYR A 204 -10.631 -15.642 -38.821 1.00 0.00 C ATOM 561 O TYR A 204 -10.214 -16.149 -39.863 1.00 0.00 O ATOM 562 CB TYR A 204 -9.388 -13.657 -37.909 1.00 0.00 C ATOM 563 CG TYR A 204 -9.211 -12.155 -37.745 1.00 0.00 C ATOM 564 CD1 TYR A 204 -9.453 -11.280 -38.824 1.00 0.00 C ATOM 565 CD2 TYR A 204 -8.775 -11.635 -36.510 1.00 0.00 C ATOM 566 CE1 TYR A 204 -9.287 -9.892 -38.664 1.00 0.00 C ATOM 567 CE2 TYR A 204 -8.598 -10.247 -36.348 1.00 0.00 C ATOM 568 CZ TYR A 204 -8.848 -9.371 -37.425 1.00 0.00 C ATOM 569 OH TYR A 204 -8.636 -8.038 -37.263 1.00 0.00 O ATOM 0 H TYR A 204 -11.653 -13.086 -37.145 1.00 0.00 H new ATOM 0 HA TYR A 204 -10.652 -13.705 -39.683 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -9.405 -14.111 -36.918 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -8.512 -14.051 -38.425 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -9.767 -11.677 -39.778 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -8.576 -12.303 -35.685 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -9.495 -9.225 -39.487 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -8.270 -9.853 -35.397 1.00 0.00 H new ATOM 0 HH TYR A 204 -8.652 -7.596 -38.137 1.00 0.00 H new ATOM 579 N VAL A 205 -11.075 -16.389 -37.801 1.00 0.00 N ATOM 580 CA VAL A 205 -11.093 -17.866 -37.826 1.00 0.00 C ATOM 581 C VAL A 205 -12.266 -18.456 -38.633 1.00 0.00 C ATOM 582 O VAL A 205 -12.259 -19.645 -38.954 1.00 0.00 O ATOM 583 CB VAL A 205 -11.037 -18.420 -36.384 1.00 0.00 C ATOM 584 CG1 VAL A 205 -12.405 -18.468 -35.695 1.00 0.00 C ATOM 585 CG2 VAL A 205 -10.397 -19.811 -36.318 1.00 0.00 C ATOM 0 H VAL A 205 -11.433 -15.990 -36.933 1.00 0.00 H new ATOM 0 HA VAL A 205 -10.200 -18.190 -38.360 1.00 0.00 H new ATOM 0 HB VAL A 205 -10.411 -17.709 -35.845 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -12.291 -18.867 -34.687 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -12.821 -17.462 -35.642 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -13.077 -19.109 -36.265 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -10.381 -20.156 -35.284 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -10.977 -20.507 -36.924 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -9.377 -19.761 -36.699 1.00 0.00 H new ATOM 595 N GLY A 206 -13.279 -17.646 -38.965 1.00 0.00 N ATOM 596 CA GLY A 206 -14.478 -18.067 -39.697 1.00 0.00 C ATOM 597 C GLY A 206 -14.211 -18.610 -41.107 1.00 0.00 C ATOM 598 O GLY A 206 -13.375 -18.087 -41.849 1.00 0.00 O ATOM 0 H GLY A 206 -13.287 -16.655 -38.725 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -14.990 -18.835 -39.117 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -15.158 -17.218 -39.772 1.00 0.00 H new ATOM 602 N LYS A 207 -14.957 -19.653 -41.500 1.00 0.00 N ATOM 603 CA LYS A 207 -14.852 -20.323 -42.815 1.00 0.00 C ATOM 604 C LYS A 207 -14.954 -19.348 -43.994 1.00 0.00 C ATOM 605 O LYS A 207 -14.167 -19.438 -44.936 1.00 0.00 O ATOM 606 CB LYS A 207 -15.916 -21.431 -42.926 1.00 0.00 C ATOM 607 CG LYS A 207 -15.667 -22.582 -41.933 1.00 0.00 C ATOM 608 CD LYS A 207 -16.711 -23.703 -42.039 1.00 0.00 C ATOM 609 CE LYS A 207 -18.104 -23.241 -41.592 1.00 0.00 C ATOM 610 NZ LYS A 207 -19.076 -24.354 -41.636 1.00 0.00 N ATOM 0 H LYS A 207 -15.670 -20.068 -40.900 1.00 0.00 H new ATOM 0 HA LYS A 207 -13.858 -20.766 -42.872 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -16.902 -21.004 -42.744 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.922 -21.826 -43.942 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -14.675 -22.999 -42.110 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -15.670 -22.185 -40.918 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -16.760 -24.055 -43.069 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -16.397 -24.549 -41.427 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -18.050 -22.842 -40.579 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -18.445 -22.431 -42.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -20.009 -24.012 -41.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -19.143 -24.718 -42.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -18.760 -25.116 -41.002 1.00 0.00 H new ATOM 624 N LYS A 208 -15.884 -18.387 -43.923 1.00 0.00 N ATOM 625 CA LYS A 208 -16.074 -17.341 -44.947 1.00 0.00 C ATOM 626 C LYS A 208 -14.830 -16.461 -45.133 1.00 0.00 C ATOM 627 O LYS A 208 -14.458 -16.180 -46.273 1.00 0.00 O ATOM 628 CB LYS A 208 -17.347 -16.522 -44.656 1.00 0.00 C ATOM 629 CG LYS A 208 -17.344 -15.759 -43.318 1.00 0.00 C ATOM 630 CD LYS A 208 -18.685 -15.044 -43.096 1.00 0.00 C ATOM 631 CE LYS A 208 -18.751 -14.352 -41.728 1.00 0.00 C ATOM 632 NZ LYS A 208 -17.795 -13.227 -41.628 1.00 0.00 N ATOM 0 H LYS A 208 -16.537 -18.310 -43.143 1.00 0.00 H new ATOM 0 HA LYS A 208 -16.217 -17.840 -45.906 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -17.491 -15.805 -45.464 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -18.204 -17.195 -44.670 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -17.157 -16.453 -42.499 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -16.533 -15.031 -43.311 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -18.836 -14.305 -43.883 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -19.498 -15.766 -43.176 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -19.763 -13.984 -41.556 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -18.539 -15.079 -40.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -17.908 -12.756 -40.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -16.824 -13.588 -41.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -17.980 -12.545 -42.391 1.00 0.00 H new ATOM 646 N HIS A 209 -14.146 -16.093 -44.043 1.00 0.00 N ATOM 647 CA HIS A 209 -12.903 -15.313 -44.099 1.00 0.00 C ATOM 648 C HIS A 209 -11.795 -16.141 -44.752 1.00 0.00 C ATOM 649 O HIS A 209 -11.146 -15.661 -45.678 1.00 0.00 O ATOM 650 CB HIS A 209 -12.500 -14.828 -42.698 1.00 0.00 C ATOM 651 CG HIS A 209 -11.233 -14.000 -42.708 1.00 0.00 C ATOM 652 ND1 HIS A 209 -11.160 -12.606 -42.828 1.00 0.00 N ATOM 653 CD2 HIS A 209 -9.965 -14.508 -42.658 1.00 0.00 C ATOM 654 CE1 HIS A 209 -9.846 -12.317 -42.855 1.00 0.00 C ATOM 655 NE2 HIS A 209 -9.107 -13.437 -42.760 1.00 0.00 N ATOM 0 H HIS A 209 -14.439 -16.328 -43.095 1.00 0.00 H new ATOM 0 HA HIS A 209 -13.067 -14.427 -44.712 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -13.312 -14.237 -42.275 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -12.361 -15.690 -42.046 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -9.690 -15.548 -42.558 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -9.439 -11.320 -42.941 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -8.088 -13.484 -42.763 1.00 0.00 H new