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 -134:sc= 0.538 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.582 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.407 K(o=0.71,f=-0.31) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 X(o=0.71,f=0.22) 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 X(o=0,f=0) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= -0.0502 K(o=-0.05,f=-2!) USER MOD Single : A 202 GLN : amide:sc=-0.00231 X(o=-0.0023,f=-0.45) USER MOD Single : A 204 TYR OH : rot -15:sc= 0.0565 USER MOD Single : A 207 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0851) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -9.460 4.223 -27.770 1.00 0.00 N ATOM 233 CA ASP A 182 -10.228 3.197 -28.488 1.00 0.00 C ATOM 234 C ASP A 182 -10.765 3.671 -29.861 1.00 0.00 C ATOM 235 O ASP A 182 -11.940 4.034 -29.983 1.00 0.00 O ATOM 236 CB ASP A 182 -11.328 2.675 -27.538 1.00 0.00 C ATOM 237 CG ASP A 182 -12.416 3.695 -27.147 1.00 0.00 C ATOM 238 OD1 ASP A 182 -12.067 4.837 -26.761 1.00 0.00 O ATOM 239 OD2 ASP A 182 -13.613 3.320 -27.192 1.00 0.00 O ATOM 0 HA ASP A 182 -9.566 2.374 -28.756 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -11.811 1.819 -28.008 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -10.853 2.312 -26.627 1.00 0.00 H new ATOM 244 N PRO A 183 -9.917 3.690 -30.909 1.00 0.00 N ATOM 245 CA PRO A 183 -10.308 4.119 -32.251 1.00 0.00 C ATOM 246 C PRO A 183 -11.063 3.018 -33.017 1.00 0.00 C ATOM 247 O PRO A 183 -10.923 1.825 -32.733 1.00 0.00 O ATOM 248 CB PRO A 183 -8.981 4.441 -32.947 1.00 0.00 C ATOM 249 CG PRO A 183 -8.015 3.423 -32.339 1.00 0.00 C ATOM 250 CD PRO A 183 -8.514 3.289 -30.900 1.00 0.00 C ATOM 0 HA PRO A 183 -10.991 4.968 -32.215 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -9.056 4.330 -34.029 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -8.662 5.465 -32.753 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -8.048 2.470 -32.868 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -6.983 3.773 -32.377 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -8.406 2.264 -30.546 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -7.934 3.921 -30.228 1.00 0.00 H new ATOM 258 N ASP A 184 -11.817 3.412 -34.046 1.00 0.00 N ATOM 259 CA ASP A 184 -12.472 2.470 -34.961 1.00 0.00 C ATOM 260 C ASP A 184 -11.418 1.914 -35.939 1.00 0.00 C ATOM 261 O ASP A 184 -10.629 2.679 -36.507 1.00 0.00 O ATOM 262 CB ASP A 184 -13.603 3.178 -35.724 1.00 0.00 C ATOM 263 CG ASP A 184 -14.321 2.232 -36.697 1.00 0.00 C ATOM 264 OD1 ASP A 184 -15.288 1.558 -36.268 1.00 0.00 O ATOM 265 OD2 ASP A 184 -13.903 2.183 -37.878 1.00 0.00 O ATOM 0 H ASP A 184 -11.991 4.392 -34.269 1.00 0.00 H new ATOM 0 HA ASP A 184 -12.910 1.646 -34.398 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -14.323 3.581 -35.012 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -13.194 4.024 -36.276 1.00 0.00 H new ATOM 270 N LYS A 185 -11.403 0.594 -36.150 1.00 0.00 N ATOM 271 CA LYS A 185 -10.470 -0.110 -37.039 1.00 0.00 C ATOM 272 C LYS A 185 -11.214 -1.154 -37.872 1.00 0.00 C ATOM 273 O LYS A 185 -12.307 -1.589 -37.507 1.00 0.00 O ATOM 274 CB LYS A 185 -9.360 -0.763 -36.193 1.00 0.00 C ATOM 275 CG LYS A 185 -8.373 0.206 -35.520 1.00 0.00 C ATOM 276 CD LYS A 185 -7.493 0.959 -36.528 1.00 0.00 C ATOM 277 CE LYS A 185 -6.475 1.832 -35.789 1.00 0.00 C ATOM 278 NZ LYS A 185 -5.595 2.544 -36.739 1.00 0.00 N ATOM 0 H LYS A 185 -12.062 -0.036 -35.692 1.00 0.00 H new ATOM 0 HA LYS A 185 -10.015 0.600 -37.729 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -9.829 -1.370 -35.419 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -8.795 -1.442 -36.831 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.930 0.927 -34.922 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.735 -0.351 -34.834 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.975 0.248 -37.172 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.115 1.579 -37.173 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.998 2.554 -35.162 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.873 1.211 -35.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.915 3.128 -36.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.080 1.852 -37.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -6.170 3.153 -37.355 1.00 0.00 H new ATOM 292 N PHE A 186 -10.614 -1.563 -38.986 1.00 0.00 N ATOM 293 CA PHE A 186 -11.187 -2.527 -39.929 1.00 0.00 C ATOM 294 C PHE A 186 -10.104 -3.396 -40.589 1.00 0.00 C ATOM 295 O PHE A 186 -8.959 -2.964 -40.757 1.00 0.00 O ATOM 296 CB PHE A 186 -11.991 -1.743 -40.986 1.00 0.00 C ATOM 297 CG PHE A 186 -12.613 -2.585 -42.088 1.00 0.00 C ATOM 298 CD1 PHE A 186 -13.677 -3.455 -41.793 1.00 0.00 C ATOM 299 CD2 PHE A 186 -12.117 -2.519 -43.405 1.00 0.00 C ATOM 300 CE1 PHE A 186 -14.207 -4.297 -42.786 1.00 0.00 C ATOM 301 CE2 PHE A 186 -12.679 -3.326 -44.412 1.00 0.00 C ATOM 302 CZ PHE A 186 -13.714 -4.227 -44.101 1.00 0.00 C ATOM 0 H PHE A 186 -9.693 -1.227 -39.268 1.00 0.00 H new ATOM 0 HA PHE A 186 -11.842 -3.213 -39.392 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -12.785 -1.193 -40.480 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -11.333 -1.004 -41.444 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -14.091 -3.477 -40.796 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -11.304 -1.848 -43.642 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -14.992 -4.997 -42.539 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -12.315 -3.253 -45.426 1.00 0.00 H new ATOM 0 HZ PHE A 186 -14.128 -4.863 -44.870 1.00 0.00 H new ATOM 312 N CYS A 187 -10.491 -4.610 -40.980 1.00 0.00 N ATOM 313 CA CYS A 187 -9.675 -5.605 -41.663 1.00 0.00 C ATOM 314 C CYS A 187 -10.409 -6.069 -42.935 1.00 0.00 C ATOM 315 O CYS A 187 -11.402 -6.803 -42.881 1.00 0.00 O ATOM 316 CB CYS A 187 -9.378 -6.759 -40.693 1.00 0.00 C ATOM 317 SG CYS A 187 -8.188 -7.907 -41.444 1.00 0.00 S ATOM 0 H CYS A 187 -11.442 -4.942 -40.817 1.00 0.00 H new ATOM 0 HA CYS A 187 -8.718 -5.186 -41.974 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -8.977 -6.366 -39.758 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.300 -7.286 -40.448 1.00 0.00 H new ATOM 0 HG CYS A 187 -8.596 -9.129 -41.271 1.00 0.00 H new ATOM 322 N SER A 188 -9.937 -5.600 -44.095 1.00 0.00 N ATOM 323 CA SER A 188 -10.513 -5.928 -45.409 1.00 0.00 C ATOM 324 C SER A 188 -10.303 -7.402 -45.793 1.00 0.00 C ATOM 325 O SER A 188 -11.149 -8.005 -46.459 1.00 0.00 O ATOM 326 CB SER A 188 -9.886 -5.011 -46.470 1.00 0.00 C ATOM 327 OG SER A 188 -10.511 -5.158 -47.736 1.00 0.00 O ATOM 0 H SER A 188 -9.134 -4.974 -44.151 1.00 0.00 H new ATOM 0 HA SER A 188 -11.590 -5.768 -45.354 1.00 0.00 H new ATOM 0 HB2 SER A 188 -9.965 -3.974 -46.145 1.00 0.00 H new ATOM 0 HB3 SER A 188 -8.824 -5.236 -46.562 1.00 0.00 H new ATOM 0 HG SER A 188 -10.085 -4.557 -48.383 1.00 0.00 H new ATOM 333 N LEU A 189 -9.195 -8.003 -45.344 1.00 0.00 N ATOM 334 CA LEU A 189 -8.833 -9.400 -45.608 1.00 0.00 C ATOM 335 C LEU A 189 -9.747 -10.416 -44.887 1.00 0.00 C ATOM 336 O LEU A 189 -9.904 -11.541 -45.372 1.00 0.00 O ATOM 337 CB LEU A 189 -7.359 -9.622 -45.218 1.00 0.00 C ATOM 338 CG LEU A 189 -6.349 -8.743 -45.982 1.00 0.00 C ATOM 339 CD1 LEU A 189 -4.950 -8.919 -45.394 1.00 0.00 C ATOM 340 CD2 LEU A 189 -6.285 -9.091 -47.472 1.00 0.00 C ATOM 0 H LEU A 189 -8.506 -7.517 -44.770 1.00 0.00 H new ATOM 0 HA LEU A 189 -8.973 -9.578 -46.674 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -7.248 -9.434 -44.150 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.107 -10.669 -45.385 1.00 0.00 H new ATOM 0 HG LEU A 189 -6.690 -7.713 -45.878 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -4.244 -8.294 -45.941 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -4.957 -8.626 -44.344 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -4.649 -9.963 -45.477 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -5.560 -8.444 -47.966 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.983 -10.132 -47.590 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -7.267 -8.945 -47.922 1.00 0.00 H new ATOM 352 N CYS A 190 -10.353 -10.012 -43.765 1.00 0.00 N ATOM 353 CA CYS A 190 -11.216 -10.832 -42.906 1.00 0.00 C ATOM 354 C CYS A 190 -12.670 -10.318 -42.808 1.00 0.00 C ATOM 355 O CYS A 190 -13.514 -10.976 -42.190 1.00 0.00 O ATOM 356 CB CYS A 190 -10.588 -10.857 -41.497 1.00 0.00 C ATOM 357 SG CYS A 190 -8.888 -11.513 -41.487 1.00 0.00 S ATOM 0 H CYS A 190 -10.251 -9.060 -43.414 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.277 -11.825 -43.350 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -10.584 -9.846 -41.089 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.210 -11.464 -40.839 1.00 0.00 H new ATOM 0 HG CYS A 190 -8.904 -12.754 -41.099 1.00 0.00 H new ATOM 362 N HIS A 191 -12.965 -9.142 -43.384 1.00 0.00 N ATOM 363 CA HIS A 191 -14.257 -8.440 -43.303 1.00 0.00 C ATOM 364 C HIS A 191 -14.708 -8.295 -41.833 1.00 0.00 C ATOM 365 O HIS A 191 -15.805 -8.711 -41.446 1.00 0.00 O ATOM 366 CB HIS A 191 -15.277 -9.092 -44.255 1.00 0.00 C ATOM 367 CG HIS A 191 -16.440 -8.192 -44.591 1.00 0.00 C ATOM 368 ND1 HIS A 191 -16.476 -7.272 -45.623 1.00 0.00 N ATOM 369 CD2 HIS A 191 -17.644 -8.138 -43.945 1.00 0.00 C ATOM 370 CE1 HIS A 191 -17.680 -6.670 -45.606 1.00 0.00 C ATOM 371 NE2 HIS A 191 -18.405 -7.181 -44.591 1.00 0.00 N ATOM 0 H HIS A 191 -12.281 -8.632 -43.943 1.00 0.00 H new ATOM 0 HA HIS A 191 -14.159 -7.414 -43.658 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -14.771 -9.380 -45.177 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -15.655 -10.008 -43.800 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -17.943 -8.730 -43.093 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -18.010 -5.904 -46.292 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -19.355 -6.908 -44.341 1.00 0.00 H new ATOM 380 N ALA A 192 -13.819 -7.736 -41.007 1.00 0.00 N ATOM 381 CA ALA A 192 -13.975 -7.579 -39.556 1.00 0.00 C ATOM 382 C ALA A 192 -13.737 -6.125 -39.106 1.00 0.00 C ATOM 383 O ALA A 192 -12.889 -5.433 -39.667 1.00 0.00 O ATOM 384 CB ALA A 192 -12.995 -8.547 -38.873 1.00 0.00 C ATOM 0 H ALA A 192 -12.932 -7.364 -41.345 1.00 0.00 H new ATOM 0 HA ALA A 192 -14.999 -7.815 -39.268 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -13.087 -8.454 -37.791 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -13.227 -9.570 -39.170 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -11.976 -8.304 -39.173 1.00 0.00 H new ATOM 390 N THR A 193 -14.474 -5.669 -38.086 1.00 0.00 N ATOM 391 CA THR A 193 -14.423 -4.291 -37.542 1.00 0.00 C ATOM 392 C THR A 193 -14.157 -4.316 -36.033 1.00 0.00 C ATOM 393 O THR A 193 -14.607 -5.236 -35.343 1.00 0.00 O ATOM 394 CB THR A 193 -15.746 -3.547 -37.823 1.00 0.00 C ATOM 395 OG1 THR A 193 -16.160 -3.717 -39.165 1.00 0.00 O ATOM 396 CG2 THR A 193 -15.657 -2.036 -37.604 1.00 0.00 C ATOM 0 H THR A 193 -15.145 -6.260 -37.596 1.00 0.00 H new ATOM 0 HA THR A 193 -13.607 -3.764 -38.037 1.00 0.00 H new ATOM 0 HB THR A 193 -16.452 -3.984 -37.117 1.00 0.00 H new ATOM 0 HG1 THR A 193 -17.001 -3.236 -39.311 1.00 0.00 H new ATOM 0 HG21 THR A 193 -16.623 -1.579 -37.820 1.00 0.00 H new ATOM 0 HG22 THR A 193 -15.384 -1.834 -36.568 1.00 0.00 H new ATOM 0 HG23 THR A 193 -14.901 -1.616 -38.267 1.00 0.00 H new ATOM 404 N PHE A 194 -13.440 -3.316 -35.506 1.00 0.00 N ATOM 405 CA PHE A 194 -13.043 -3.233 -34.092 1.00 0.00 C ATOM 406 C PHE A 194 -13.192 -1.802 -33.554 1.00 0.00 C ATOM 407 O PHE A 194 -13.092 -0.836 -34.311 1.00 0.00 O ATOM 408 CB PHE A 194 -11.586 -3.725 -33.933 1.00 0.00 C ATOM 409 CG PHE A 194 -11.172 -4.816 -34.909 1.00 0.00 C ATOM 410 CD1 PHE A 194 -11.557 -6.152 -34.690 1.00 0.00 C ATOM 411 CD2 PHE A 194 -10.506 -4.471 -36.102 1.00 0.00 C ATOM 412 CE1 PHE A 194 -11.287 -7.130 -35.663 1.00 0.00 C ATOM 413 CE2 PHE A 194 -10.246 -5.444 -37.079 1.00 0.00 C ATOM 414 CZ PHE A 194 -10.638 -6.773 -36.859 1.00 0.00 C ATOM 0 H PHE A 194 -13.112 -2.525 -36.060 1.00 0.00 H new ATOM 0 HA PHE A 194 -13.704 -3.873 -33.508 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -10.915 -2.875 -34.054 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -11.451 -4.096 -32.917 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -12.060 -6.426 -33.774 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -10.193 -3.450 -36.266 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -11.578 -8.156 -35.492 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -9.746 -5.171 -37.997 1.00 0.00 H new ATOM 0 HZ PHE A 194 -10.441 -7.524 -37.610 1.00 0.00 H new ATOM 424 N ASN A 195 -13.421 -1.666 -32.245 1.00 0.00 N ATOM 425 CA ASN A 195 -13.611 -0.383 -31.550 1.00 0.00 C ATOM 426 C ASN A 195 -12.921 -0.359 -30.167 1.00 0.00 C ATOM 427 O ASN A 195 -13.377 0.305 -29.238 1.00 0.00 O ATOM 428 CB ASN A 195 -15.122 -0.064 -31.504 1.00 0.00 C ATOM 429 CG ASN A 195 -15.600 0.567 -32.800 1.00 0.00 C ATOM 430 OD1 ASN A 195 -15.353 1.735 -33.065 1.00 0.00 O ATOM 431 ND2 ASN A 195 -16.309 -0.156 -33.638 1.00 0.00 N ATOM 0 H ASN A 195 -13.482 -2.468 -31.618 1.00 0.00 H new ATOM 0 HA ASN A 195 -13.117 0.415 -32.105 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -15.682 -0.980 -31.316 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -15.327 0.611 -30.673 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -16.651 0.258 -34.505 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -16.517 -1.131 -33.421 1.00 0.00 H new ATOM 438 N ASP A 196 -11.807 -1.084 -30.022 1.00 0.00 N ATOM 439 CA ASP A 196 -10.968 -1.158 -28.815 1.00 0.00 C ATOM 440 C ASP A 196 -9.500 -1.409 -29.218 1.00 0.00 C ATOM 441 O ASP A 196 -9.259 -2.072 -30.235 1.00 0.00 O ATOM 442 CB ASP A 196 -11.469 -2.274 -27.881 1.00 0.00 C ATOM 443 CG ASP A 196 -12.722 -1.870 -27.098 1.00 0.00 C ATOM 444 OD1 ASP A 196 -12.584 -1.027 -26.180 1.00 0.00 O ATOM 445 OD2 ASP A 196 -13.807 -2.425 -27.394 1.00 0.00 O ATOM 0 H ASP A 196 -11.446 -1.665 -30.779 1.00 0.00 H new ATOM 0 HA ASP A 196 -11.031 -0.211 -28.279 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -11.685 -3.166 -28.470 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -10.677 -2.539 -27.180 1.00 0.00 H new ATOM 450 N PRO A 197 -8.510 -0.908 -28.450 1.00 0.00 N ATOM 451 CA PRO A 197 -7.094 -1.038 -28.803 1.00 0.00 C ATOM 452 C PRO A 197 -6.610 -2.487 -28.808 1.00 0.00 C ATOM 453 O PRO A 197 -5.980 -2.947 -29.761 1.00 0.00 O ATOM 454 CB PRO A 197 -6.322 -0.223 -27.751 1.00 0.00 C ATOM 455 CG PRO A 197 -7.286 -0.076 -26.573 1.00 0.00 C ATOM 456 CD PRO A 197 -8.669 -0.152 -27.212 1.00 0.00 C ATOM 0 HA PRO A 197 -6.931 -0.675 -29.818 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -5.407 -0.734 -27.450 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -6.029 0.750 -28.144 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -7.142 -0.869 -25.839 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -7.139 0.871 -26.053 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.378 -0.643 -26.546 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -9.059 0.846 -27.414 1.00 0.00 H new ATOM 464 N VAL A 198 -6.911 -3.210 -27.729 1.00 0.00 N ATOM 465 CA VAL A 198 -6.496 -4.604 -27.540 1.00 0.00 C ATOM 466 C VAL A 198 -7.239 -5.528 -28.502 1.00 0.00 C ATOM 467 O VAL A 198 -6.618 -6.426 -29.059 1.00 0.00 O ATOM 468 CB VAL A 198 -6.654 -5.006 -26.061 1.00 0.00 C ATOM 469 CG1 VAL A 198 -6.253 -6.463 -25.801 1.00 0.00 C ATOM 470 CG2 VAL A 198 -5.758 -4.108 -25.189 1.00 0.00 C ATOM 0 H VAL A 198 -7.457 -2.841 -26.950 1.00 0.00 H new ATOM 0 HA VAL A 198 -5.439 -4.706 -27.784 1.00 0.00 H new ATOM 0 HB VAL A 198 -7.708 -4.888 -25.811 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -6.384 -6.693 -24.744 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -6.881 -7.125 -26.397 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -5.209 -6.608 -26.077 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -5.868 -4.391 -24.142 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -4.718 -4.230 -25.490 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -6.053 -3.066 -25.316 1.00 0.00 H new ATOM 480 N MET A 199 -8.527 -5.288 -28.777 1.00 0.00 N ATOM 481 CA MET A 199 -9.292 -6.080 -29.754 1.00 0.00 C ATOM 482 C MET A 199 -8.681 -5.964 -31.159 1.00 0.00 C ATOM 483 O MET A 199 -8.442 -6.978 -31.817 1.00 0.00 O ATOM 484 CB MET A 199 -10.761 -5.625 -29.753 1.00 0.00 C ATOM 485 CG MET A 199 -11.653 -6.491 -30.650 1.00 0.00 C ATOM 486 SD MET A 199 -11.765 -8.238 -30.173 1.00 0.00 S ATOM 487 CE MET A 199 -12.783 -8.856 -31.541 1.00 0.00 C ATOM 0 H MET A 199 -9.067 -4.545 -28.333 1.00 0.00 H new ATOM 0 HA MET A 199 -9.248 -7.130 -29.465 1.00 0.00 H new ATOM 0 HB2 MET A 199 -11.144 -5.652 -28.733 1.00 0.00 H new ATOM 0 HB3 MET A 199 -10.816 -4.589 -30.086 1.00 0.00 H new ATOM 0 HG2 MET A 199 -12.657 -6.067 -30.654 1.00 0.00 H new ATOM 0 HG3 MET A 199 -11.278 -6.433 -31.672 1.00 0.00 H new ATOM 0 HE1 MET A 199 -12.955 -9.925 -31.412 1.00 0.00 H new ATOM 0 HE2 MET A 199 -13.739 -8.333 -31.548 1.00 0.00 H new ATOM 0 HE3 MET A 199 -12.267 -8.683 -32.485 1.00 0.00 H new ATOM 497 N ALA A 200 -8.376 -4.734 -31.595 1.00 0.00 N ATOM 498 CA ALA A 200 -7.720 -4.478 -32.876 1.00 0.00 C ATOM 499 C ALA A 200 -6.354 -5.181 -32.946 1.00 0.00 C ATOM 500 O ALA A 200 -6.086 -5.947 -33.874 1.00 0.00 O ATOM 501 CB ALA A 200 -7.548 -2.963 -33.049 1.00 0.00 C ATOM 0 H ALA A 200 -8.580 -3.888 -31.063 1.00 0.00 H new ATOM 0 HA ALA A 200 -8.338 -4.876 -33.681 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -7.059 -2.759 -34.002 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -8.526 -2.482 -33.032 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -6.937 -2.571 -32.236 1.00 0.00 H new ATOM 507 N GLN A 201 -5.498 -4.940 -31.946 1.00 0.00 N ATOM 508 CA GLN A 201 -4.156 -5.513 -31.883 1.00 0.00 C ATOM 509 C GLN A 201 -4.167 -7.053 -31.875 1.00 0.00 C ATOM 510 O GLN A 201 -3.400 -7.673 -32.611 1.00 0.00 O ATOM 511 CB GLN A 201 -3.425 -4.941 -30.654 1.00 0.00 C ATOM 512 CG GLN A 201 -1.946 -5.353 -30.524 1.00 0.00 C ATOM 513 CD GLN A 201 -1.000 -4.714 -31.548 1.00 0.00 C ATOM 514 OE1 GLN A 201 -1.385 -4.139 -32.558 1.00 0.00 O ATOM 515 NE2 GLN A 201 0.296 -4.777 -31.317 1.00 0.00 N ATOM 0 H GLN A 201 -5.722 -4.337 -31.154 1.00 0.00 H new ATOM 0 HA GLN A 201 -3.618 -5.232 -32.788 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -3.481 -3.853 -30.691 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -3.955 -5.257 -29.755 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -1.600 -5.096 -29.523 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -1.877 -6.437 -30.616 1.00 0.00 H new ATOM 0 HE21 GLN A 201 0.643 -5.250 -30.483 1.00 0.00 H new ATOM 0 HE22 GLN A 201 0.952 -4.352 -31.972 1.00 0.00 H new ATOM 524 N GLN A 202 -5.047 -7.673 -31.076 1.00 0.00 N ATOM 525 CA GLN A 202 -5.189 -9.130 -30.977 1.00 0.00 C ATOM 526 C GLN A 202 -5.640 -9.755 -32.302 1.00 0.00 C ATOM 527 O GLN A 202 -5.141 -10.820 -32.666 1.00 0.00 O ATOM 528 CB GLN A 202 -6.177 -9.504 -29.856 1.00 0.00 C ATOM 529 CG GLN A 202 -5.583 -9.351 -28.442 1.00 0.00 C ATOM 530 CD GLN A 202 -4.573 -10.433 -28.047 1.00 0.00 C ATOM 531 OE1 GLN A 202 -4.196 -11.315 -28.808 1.00 0.00 O ATOM 532 NE2 GLN A 202 -4.091 -10.410 -26.822 1.00 0.00 N ATOM 0 H GLN A 202 -5.691 -7.165 -30.470 1.00 0.00 H new ATOM 0 HA GLN A 202 -4.205 -9.532 -30.737 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -7.064 -8.877 -29.939 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -6.501 -10.535 -29.996 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -5.097 -8.378 -28.371 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -6.398 -9.354 -27.719 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -4.390 -9.685 -26.170 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -3.419 -11.117 -26.525 1.00 0.00 H new ATOM 541 N HIS A 203 -6.543 -9.102 -33.047 1.00 0.00 N ATOM 542 CA HIS A 203 -6.988 -9.614 -34.346 1.00 0.00 C ATOM 543 C HIS A 203 -5.805 -9.762 -35.317 1.00 0.00 C ATOM 544 O HIS A 203 -5.567 -10.854 -35.832 1.00 0.00 O ATOM 545 CB HIS A 203 -8.089 -8.723 -34.947 1.00 0.00 C ATOM 546 CG HIS A 203 -8.597 -9.274 -36.260 1.00 0.00 C ATOM 547 ND1 HIS A 203 -9.596 -10.212 -36.421 1.00 0.00 N ATOM 548 CD2 HIS A 203 -8.072 -9.033 -37.505 1.00 0.00 C ATOM 549 CE1 HIS A 203 -9.647 -10.547 -37.724 1.00 0.00 C ATOM 550 NE2 HIS A 203 -8.723 -9.866 -38.421 1.00 0.00 N ATOM 0 H HIS A 203 -6.977 -8.221 -32.771 1.00 0.00 H new ATOM 0 HA HIS A 203 -7.413 -10.604 -34.184 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -8.916 -8.641 -34.242 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -7.700 -7.717 -35.101 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -7.292 -8.323 -37.737 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -10.335 -11.263 -38.149 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -8.533 -9.941 -39.420 1.00 0.00 H new ATOM 558 N TYR A 204 -5.033 -8.691 -35.532 1.00 0.00 N ATOM 559 CA TYR A 204 -3.889 -8.666 -36.457 1.00 0.00 C ATOM 560 C TYR A 204 -2.742 -9.656 -36.146 1.00 0.00 C ATOM 561 O TYR A 204 -1.880 -9.874 -37.004 1.00 0.00 O ATOM 562 CB TYR A 204 -3.359 -7.226 -36.567 1.00 0.00 C ATOM 563 CG TYR A 204 -4.380 -6.182 -37.005 1.00 0.00 C ATOM 564 CD1 TYR A 204 -5.221 -6.425 -38.112 1.00 0.00 C ATOM 565 CD2 TYR A 204 -4.484 -4.958 -36.312 1.00 0.00 C ATOM 566 CE1 TYR A 204 -6.174 -5.467 -38.507 1.00 0.00 C ATOM 567 CE2 TYR A 204 -5.432 -3.994 -36.709 1.00 0.00 C ATOM 568 CZ TYR A 204 -6.281 -4.244 -37.809 1.00 0.00 C ATOM 569 OH TYR A 204 -7.180 -3.297 -38.195 1.00 0.00 O ATOM 0 H TYR A 204 -5.187 -7.800 -35.060 1.00 0.00 H new ATOM 0 HA TYR A 204 -4.278 -9.018 -37.413 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -2.956 -6.931 -35.598 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -2.529 -7.216 -37.274 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -5.133 -7.352 -38.660 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -3.834 -4.759 -35.473 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -6.824 -5.668 -39.345 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -5.509 -3.061 -36.170 1.00 0.00 H new ATOM 0 HH TYR A 204 -7.509 -3.505 -39.094 1.00 0.00 H new ATOM 579 N VAL A 205 -2.719 -10.280 -34.959 1.00 0.00 N ATOM 580 CA VAL A 205 -1.694 -11.266 -34.548 1.00 0.00 C ATOM 581 C VAL A 205 -2.258 -12.667 -34.263 1.00 0.00 C ATOM 582 O VAL A 205 -1.491 -13.594 -33.995 1.00 0.00 O ATOM 583 CB VAL A 205 -0.833 -10.764 -33.368 1.00 0.00 C ATOM 584 CG1 VAL A 205 -0.185 -9.407 -33.678 1.00 0.00 C ATOM 585 CG2 VAL A 205 -1.613 -10.658 -32.053 1.00 0.00 C ATOM 0 H VAL A 205 -3.423 -10.114 -34.240 1.00 0.00 H new ATOM 0 HA VAL A 205 -1.045 -11.369 -35.417 1.00 0.00 H new ATOM 0 HB VAL A 205 -0.058 -11.519 -33.238 1.00 0.00 H new ATOM 0 HG11 VAL A 205 0.413 -9.086 -32.825 1.00 0.00 H new ATOM 0 HG12 VAL A 205 0.455 -9.501 -34.555 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -0.963 -8.669 -33.874 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -0.951 -10.300 -31.265 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -2.441 -9.960 -32.176 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -2.003 -11.639 -31.781 1.00 0.00 H new ATOM 595 N GLY A 206 -3.581 -12.849 -34.335 1.00 0.00 N ATOM 596 CA GLY A 206 -4.245 -14.133 -34.095 1.00 0.00 C ATOM 597 C GLY A 206 -4.166 -15.082 -35.295 1.00 0.00 C ATOM 598 O GLY A 206 -4.137 -14.648 -36.451 1.00 0.00 O ATOM 0 H GLY A 206 -4.230 -12.096 -34.565 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -3.791 -14.614 -33.228 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -5.292 -13.954 -33.849 1.00 0.00 H new ATOM 602 N LYS A 207 -4.155 -16.397 -35.034 1.00 0.00 N ATOM 603 CA LYS A 207 -4.075 -17.447 -36.070 1.00 0.00 C ATOM 604 C LYS A 207 -5.161 -17.309 -37.144 1.00 0.00 C ATOM 605 O LYS A 207 -4.871 -17.476 -38.329 1.00 0.00 O ATOM 606 CB LYS A 207 -4.104 -18.828 -35.385 1.00 0.00 C ATOM 607 CG LYS A 207 -3.926 -20.033 -36.326 1.00 0.00 C ATOM 608 CD LYS A 207 -2.584 -20.028 -37.078 1.00 0.00 C ATOM 609 CE LYS A 207 -2.382 -21.303 -37.906 1.00 0.00 C ATOM 610 NZ LYS A 207 -2.188 -22.494 -37.049 1.00 0.00 N ATOM 0 H LYS A 207 -4.202 -16.770 -34.086 1.00 0.00 H new ATOM 0 HA LYS A 207 -3.133 -17.333 -36.607 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -3.318 -18.858 -34.631 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -5.053 -18.935 -34.860 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -4.006 -20.952 -35.746 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -4.740 -20.042 -37.051 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -2.540 -19.159 -37.735 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -1.768 -19.928 -36.362 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -3.247 -21.457 -38.551 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -1.517 -21.180 -38.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -1.888 -23.299 -37.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -1.457 -22.294 -36.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -3.082 -22.728 -36.572 1.00 0.00 H new ATOM 624 N LYS A 208 -6.391 -16.960 -36.745 1.00 0.00 N ATOM 625 CA LYS A 208 -7.536 -16.751 -37.652 1.00 0.00 C ATOM 626 C LYS A 208 -7.273 -15.684 -38.725 1.00 0.00 C ATOM 627 O LYS A 208 -7.606 -15.912 -39.885 1.00 0.00 O ATOM 628 CB LYS A 208 -8.824 -16.486 -36.848 1.00 0.00 C ATOM 629 CG LYS A 208 -8.834 -15.169 -36.045 1.00 0.00 C ATOM 630 CD LYS A 208 -10.048 -15.052 -35.110 1.00 0.00 C ATOM 631 CE LYS A 208 -11.378 -15.026 -35.873 1.00 0.00 C ATOM 632 NZ LYS A 208 -12.521 -14.878 -34.947 1.00 0.00 N ATOM 0 H LYS A 208 -6.627 -16.811 -35.764 1.00 0.00 H new ATOM 0 HA LYS A 208 -7.678 -17.676 -38.211 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -9.669 -16.480 -37.537 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -8.981 -17.315 -36.158 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -7.919 -15.101 -35.456 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.831 -14.327 -36.737 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -10.049 -15.891 -34.414 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -9.957 -14.144 -34.514 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -11.375 -14.202 -36.587 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -11.489 -15.945 -36.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -13.408 -14.863 -35.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -12.535 -15.678 -34.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -12.425 -13.989 -34.417 1.00 0.00 H new ATOM 646 N HIS A 209 -6.628 -14.568 -38.371 1.00 0.00 N ATOM 647 CA HIS A 209 -6.266 -13.502 -39.319 1.00 0.00 C ATOM 648 C HIS A 209 -5.242 -13.994 -40.341 1.00 0.00 C ATOM 649 O HIS A 209 -5.429 -13.827 -41.545 1.00 0.00 O ATOM 650 CB HIS A 209 -5.730 -12.286 -38.553 1.00 0.00 C ATOM 651 CG HIS A 209 -5.157 -11.197 -39.435 1.00 0.00 C ATOM 652 ND1 HIS A 209 -5.893 -10.248 -40.150 1.00 0.00 N ATOM 653 CD2 HIS A 209 -3.826 -10.981 -39.662 1.00 0.00 C ATOM 654 CE1 HIS A 209 -4.992 -9.489 -40.795 1.00 0.00 C ATOM 655 NE2 HIS A 209 -3.742 -9.905 -40.519 1.00 0.00 N ATOM 0 H HIS A 209 -6.339 -14.375 -37.412 1.00 0.00 H new ATOM 0 HA HIS A 209 -7.161 -13.209 -39.868 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -6.537 -11.865 -37.953 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -4.958 -12.620 -37.860 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -3.001 -11.544 -39.250 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -5.236 -8.661 -41.444 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -2.881 -9.495 -40.881 1.00 0.00 H new