USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 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 -150:sc= 0.592 USER MOD Set 1.2: A 190 CYS SG : rot 151:sc= 0.449 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -0.789 K(o=0.25,f=-0.49) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=0.25,f=-0.59) 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= -0.037 X(o=-0.037,f=0.15) USER MOD Single : A 199 MET CE :methyl -156:sc= -0.056 (180deg=-0.395) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 202 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 204 TYR OH : rot -13:sc= 0.724 USER MOD Single : A 207 LYS NZ :NH3+ 149:sc= -0.0486 (180deg=-1.22!) USER MOD Single : A 208 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00426) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -5.376 -3.817 -25.373 1.00 0.00 N ATOM 233 CA ASP A 182 -6.289 -3.590 -26.506 1.00 0.00 C ATOM 234 C ASP A 182 -5.773 -2.595 -27.573 1.00 0.00 C ATOM 235 O ASP A 182 -6.330 -1.502 -27.729 1.00 0.00 O ATOM 236 CB ASP A 182 -7.683 -3.234 -25.942 1.00 0.00 C ATOM 237 CG ASP A 182 -7.778 -1.872 -25.228 1.00 0.00 C ATOM 238 OD1 ASP A 182 -6.869 -1.545 -24.425 1.00 0.00 O ATOM 239 OD2 ASP A 182 -8.790 -1.165 -25.450 1.00 0.00 O ATOM 0 HA ASP A 182 -6.355 -4.515 -27.078 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -8.402 -3.247 -26.761 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -7.983 -4.014 -25.242 1.00 0.00 H new ATOM 244 N PRO A 183 -4.717 -2.951 -28.333 1.00 0.00 N ATOM 245 CA PRO A 183 -4.200 -2.116 -29.416 1.00 0.00 C ATOM 246 C PRO A 183 -5.142 -2.146 -30.635 1.00 0.00 C ATOM 247 O PRO A 183 -5.924 -3.084 -30.821 1.00 0.00 O ATOM 248 CB PRO A 183 -2.834 -2.720 -29.759 1.00 0.00 C ATOM 249 CG PRO A 183 -3.029 -4.208 -29.468 1.00 0.00 C ATOM 250 CD PRO A 183 -3.971 -4.203 -28.264 1.00 0.00 C ATOM 0 HA PRO A 183 -4.122 -1.069 -29.124 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -2.566 -2.545 -30.801 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -2.039 -2.291 -29.149 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -3.465 -4.732 -30.319 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -2.084 -4.702 -29.239 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -4.645 -5.059 -28.294 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -3.411 -4.271 -27.332 1.00 0.00 H new ATOM 258 N ASP A 184 -5.040 -1.141 -31.507 1.00 0.00 N ATOM 259 CA ASP A 184 -5.811 -1.096 -32.758 1.00 0.00 C ATOM 260 C ASP A 184 -5.148 -2.023 -33.798 1.00 0.00 C ATOM 261 O ASP A 184 -3.916 -2.067 -33.894 1.00 0.00 O ATOM 262 CB ASP A 184 -5.897 0.344 -33.291 1.00 0.00 C ATOM 263 CG ASP A 184 -6.646 1.328 -32.375 1.00 0.00 C ATOM 264 OD1 ASP A 184 -7.295 0.894 -31.393 1.00 0.00 O ATOM 265 OD2 ASP A 184 -6.555 2.548 -32.660 1.00 0.00 O ATOM 0 H ASP A 184 -4.425 -0.338 -31.370 1.00 0.00 H new ATOM 0 HA ASP A 184 -6.827 -1.441 -32.566 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -4.886 0.718 -33.452 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -6.390 0.328 -34.263 1.00 0.00 H new ATOM 270 N LYS A 185 -5.945 -2.764 -34.580 1.00 0.00 N ATOM 271 CA LYS A 185 -5.478 -3.735 -35.583 1.00 0.00 C ATOM 272 C LYS A 185 -6.298 -3.645 -36.874 1.00 0.00 C ATOM 273 O LYS A 185 -7.393 -3.082 -36.880 1.00 0.00 O ATOM 274 CB LYS A 185 -5.557 -5.147 -34.968 1.00 0.00 C ATOM 275 CG LYS A 185 -4.550 -5.447 -33.843 1.00 0.00 C ATOM 276 CD LYS A 185 -3.092 -5.463 -34.326 1.00 0.00 C ATOM 277 CE LYS A 185 -2.161 -5.826 -33.166 1.00 0.00 C ATOM 278 NZ LYS A 185 -0.751 -5.858 -33.605 1.00 0.00 N ATOM 0 H LYS A 185 -6.962 -2.704 -34.532 1.00 0.00 H new ATOM 0 HA LYS A 185 -4.447 -3.510 -35.854 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.564 -5.297 -34.578 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.412 -5.878 -35.764 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -4.658 -4.698 -33.058 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -4.789 -6.413 -33.398 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -2.976 -6.184 -35.136 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -2.822 -4.486 -34.728 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.278 -5.100 -32.361 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -2.441 -6.799 -32.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.142 -6.106 -32.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.637 -6.568 -34.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.479 -4.922 -33.969 1.00 0.00 H new ATOM 292 N PHE A 186 -5.774 -4.203 -37.965 1.00 0.00 N ATOM 293 CA PHE A 186 -6.397 -4.174 -39.295 1.00 0.00 C ATOM 294 C PHE A 186 -6.097 -5.445 -40.114 1.00 0.00 C ATOM 295 O PHE A 186 -5.062 -6.089 -39.923 1.00 0.00 O ATOM 296 CB PHE A 186 -5.886 -2.914 -40.025 1.00 0.00 C ATOM 297 CG PHE A 186 -6.331 -2.761 -41.470 1.00 0.00 C ATOM 298 CD1 PHE A 186 -7.659 -2.400 -41.767 1.00 0.00 C ATOM 299 CD2 PHE A 186 -5.427 -3.002 -42.523 1.00 0.00 C ATOM 300 CE1 PHE A 186 -8.096 -2.329 -43.102 1.00 0.00 C ATOM 301 CE2 PHE A 186 -5.852 -2.889 -43.860 1.00 0.00 C ATOM 302 CZ PHE A 186 -7.189 -2.565 -44.150 1.00 0.00 C ATOM 0 H PHE A 186 -4.884 -4.700 -37.952 1.00 0.00 H new ATOM 0 HA PHE A 186 -7.481 -4.142 -39.182 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -6.215 -2.036 -39.468 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -4.796 -2.919 -39.999 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -8.346 -2.176 -40.965 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -4.405 -3.274 -42.304 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -9.127 -2.094 -43.322 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -5.150 -3.051 -44.664 1.00 0.00 H new ATOM 0 HZ PHE A 186 -7.519 -2.498 -45.176 1.00 0.00 H new ATOM 312 N CYS A 187 -6.994 -5.776 -41.044 1.00 0.00 N ATOM 313 CA CYS A 187 -6.913 -6.892 -41.983 1.00 0.00 C ATOM 314 C CYS A 187 -7.030 -6.351 -43.419 1.00 0.00 C ATOM 315 O CYS A 187 -8.066 -5.808 -43.819 1.00 0.00 O ATOM 316 CB CYS A 187 -8.023 -7.908 -41.672 1.00 0.00 C ATOM 317 SG CYS A 187 -7.924 -9.301 -42.840 1.00 0.00 S ATOM 0 H CYS A 187 -7.851 -5.236 -41.168 1.00 0.00 H new ATOM 0 HA CYS A 187 -5.955 -7.402 -41.884 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -7.921 -8.271 -40.649 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -8.999 -7.428 -41.745 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.112 -9.794 -43.029 1.00 0.00 H new ATOM 322 N SER A 188 -5.948 -6.481 -44.193 1.00 0.00 N ATOM 323 CA SER A 188 -5.887 -6.031 -45.590 1.00 0.00 C ATOM 324 C SER A 188 -6.667 -6.953 -46.544 1.00 0.00 C ATOM 325 O SER A 188 -7.189 -6.497 -47.565 1.00 0.00 O ATOM 326 CB SER A 188 -4.418 -5.939 -46.022 1.00 0.00 C ATOM 327 OG SER A 188 -4.289 -5.253 -47.256 1.00 0.00 O ATOM 0 H SER A 188 -5.080 -6.906 -43.865 1.00 0.00 H new ATOM 0 HA SER A 188 -6.361 -5.051 -45.647 1.00 0.00 H new ATOM 0 HB2 SER A 188 -3.842 -5.423 -45.254 1.00 0.00 H new ATOM 0 HB3 SER A 188 -4.000 -6.941 -46.115 1.00 0.00 H new ATOM 0 HG SER A 188 -3.343 -5.207 -47.507 1.00 0.00 H new ATOM 333 N LEU A 189 -6.789 -8.243 -46.204 1.00 0.00 N ATOM 334 CA LEU A 189 -7.511 -9.242 -46.998 1.00 0.00 C ATOM 335 C LEU A 189 -9.033 -8.995 -46.968 1.00 0.00 C ATOM 336 O LEU A 189 -9.690 -9.098 -48.009 1.00 0.00 O ATOM 337 CB LEU A 189 -7.194 -10.664 -46.487 1.00 0.00 C ATOM 338 CG LEU A 189 -5.785 -11.242 -46.732 1.00 0.00 C ATOM 339 CD1 LEU A 189 -5.443 -11.335 -48.221 1.00 0.00 C ATOM 340 CD2 LEU A 189 -4.651 -10.493 -46.028 1.00 0.00 C ATOM 0 H LEU A 189 -6.380 -8.627 -45.352 1.00 0.00 H new ATOM 0 HA LEU A 189 -7.176 -9.150 -48.031 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -7.374 -10.677 -45.412 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.914 -11.346 -46.939 1.00 0.00 H new ATOM 0 HG LEU A 189 -5.848 -12.238 -46.293 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -4.441 -11.748 -48.339 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -6.164 -11.983 -48.720 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -5.480 -10.341 -48.666 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -3.700 -10.972 -46.259 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -4.629 -9.459 -46.372 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -4.815 -10.514 -44.951 1.00 0.00 H new ATOM 352 N CYS A 190 -9.581 -8.664 -45.795 1.00 0.00 N ATOM 353 CA CYS A 190 -11.009 -8.435 -45.558 1.00 0.00 C ATOM 354 C CYS A 190 -11.408 -6.944 -45.476 1.00 0.00 C ATOM 355 O CYS A 190 -12.603 -6.637 -45.395 1.00 0.00 O ATOM 356 CB CYS A 190 -11.381 -9.138 -44.239 1.00 0.00 C ATOM 357 SG CYS A 190 -10.979 -10.914 -44.265 1.00 0.00 S ATOM 0 H CYS A 190 -9.020 -8.544 -44.952 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.552 -8.838 -46.413 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -10.853 -8.660 -43.414 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -12.447 -9.012 -44.051 1.00 0.00 H new ATOM 0 HG CYS A 190 -10.722 -11.318 -43.057 1.00 0.00 H new ATOM 362 N HIS A 191 -10.434 -6.021 -45.464 1.00 0.00 N ATOM 363 CA HIS A 191 -10.627 -4.573 -45.270 1.00 0.00 C ATOM 364 C HIS A 191 -11.459 -4.305 -43.999 1.00 0.00 C ATOM 365 O HIS A 191 -12.527 -3.686 -44.035 1.00 0.00 O ATOM 366 CB HIS A 191 -11.147 -3.914 -46.561 1.00 0.00 C ATOM 367 CG HIS A 191 -10.955 -2.418 -46.574 1.00 0.00 C ATOM 368 ND1 HIS A 191 -9.811 -1.754 -46.978 1.00 0.00 N ATOM 369 CD2 HIS A 191 -11.864 -1.475 -46.178 1.00 0.00 C ATOM 370 CE1 HIS A 191 -10.020 -0.431 -46.830 1.00 0.00 C ATOM 371 NE2 HIS A 191 -11.263 -0.241 -46.344 1.00 0.00 N ATOM 0 H HIS A 191 -9.454 -6.270 -45.594 1.00 0.00 H new ATOM 0 HA HIS A 191 -9.671 -4.085 -45.083 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -10.632 -4.349 -47.418 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -12.207 -4.140 -46.677 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -12.861 -1.660 -45.806 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -9.309 0.348 -47.062 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -11.689 0.662 -46.134 1.00 0.00 H new ATOM 380 N ALA A 192 -10.970 -4.830 -42.872 1.00 0.00 N ATOM 381 CA ALA A 192 -11.618 -4.804 -41.557 1.00 0.00 C ATOM 382 C ALA A 192 -10.678 -4.266 -40.463 1.00 0.00 C ATOM 383 O ALA A 192 -9.467 -4.467 -40.535 1.00 0.00 O ATOM 384 CB ALA A 192 -12.085 -6.234 -41.237 1.00 0.00 C ATOM 0 H ALA A 192 -10.069 -5.307 -42.850 1.00 0.00 H new ATOM 0 HA ALA A 192 -12.470 -4.124 -41.582 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -12.572 -6.248 -40.262 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -12.789 -6.566 -42.000 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -11.225 -6.903 -41.222 1.00 0.00 H new ATOM 390 N THR A 193 -11.235 -3.598 -39.448 1.00 0.00 N ATOM 391 CA THR A 193 -10.492 -2.957 -38.340 1.00 0.00 C ATOM 392 C THR A 193 -10.979 -3.479 -36.985 1.00 0.00 C ATOM 393 O THR A 193 -12.167 -3.776 -36.827 1.00 0.00 O ATOM 394 CB THR A 193 -10.662 -1.424 -38.408 1.00 0.00 C ATOM 395 OG1 THR A 193 -10.374 -0.950 -39.710 1.00 0.00 O ATOM 396 CG2 THR A 193 -9.740 -0.655 -37.459 1.00 0.00 C ATOM 0 H THR A 193 -12.245 -3.481 -39.365 1.00 0.00 H new ATOM 0 HA THR A 193 -9.436 -3.206 -38.445 1.00 0.00 H new ATOM 0 HB THR A 193 -11.698 -1.248 -38.119 1.00 0.00 H new ATOM 0 HG1 THR A 193 -10.488 0.023 -39.737 1.00 0.00 H new ATOM 0 HG21 THR A 193 -9.919 0.415 -37.565 1.00 0.00 H new ATOM 0 HG22 THR A 193 -9.943 -0.956 -36.431 1.00 0.00 H new ATOM 0 HG23 THR A 193 -8.701 -0.875 -37.704 1.00 0.00 H new ATOM 404 N PHE A 194 -10.080 -3.585 -35.999 1.00 0.00 N ATOM 405 CA PHE A 194 -10.367 -4.120 -34.660 1.00 0.00 C ATOM 406 C PHE A 194 -9.735 -3.235 -33.576 1.00 0.00 C ATOM 407 O PHE A 194 -8.727 -2.570 -33.819 1.00 0.00 O ATOM 408 CB PHE A 194 -9.854 -5.574 -34.558 1.00 0.00 C ATOM 409 CG PHE A 194 -9.943 -6.362 -35.856 1.00 0.00 C ATOM 410 CD1 PHE A 194 -11.190 -6.819 -36.325 1.00 0.00 C ATOM 411 CD2 PHE A 194 -8.797 -6.517 -36.662 1.00 0.00 C ATOM 412 CE1 PHE A 194 -11.292 -7.397 -37.602 1.00 0.00 C ATOM 413 CE2 PHE A 194 -8.899 -7.092 -37.938 1.00 0.00 C ATOM 414 CZ PHE A 194 -10.149 -7.521 -38.411 1.00 0.00 C ATOM 0 H PHE A 194 -9.109 -3.294 -36.112 1.00 0.00 H new ATOM 0 HA PHE A 194 -11.445 -4.119 -34.501 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -8.816 -5.558 -34.227 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -10.426 -6.095 -33.790 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -12.068 -6.725 -35.703 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -7.835 -6.191 -36.295 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -12.249 -7.746 -37.962 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -8.019 -7.204 -38.554 1.00 0.00 H new ATOM 0 HZ PHE A 194 -10.233 -7.948 -39.400 1.00 0.00 H new ATOM 424 N ASN A 195 -10.326 -3.226 -32.377 1.00 0.00 N ATOM 425 CA ASN A 195 -9.893 -2.397 -31.241 1.00 0.00 C ATOM 426 C ASN A 195 -9.811 -3.197 -29.919 1.00 0.00 C ATOM 427 O ASN A 195 -9.856 -2.621 -28.833 1.00 0.00 O ATOM 428 CB ASN A 195 -10.845 -1.187 -31.129 1.00 0.00 C ATOM 429 CG ASN A 195 -10.966 -0.373 -32.411 1.00 0.00 C ATOM 430 OD1 ASN A 195 -10.050 0.313 -32.841 1.00 0.00 O ATOM 431 ND2 ASN A 195 -12.107 -0.410 -33.065 1.00 0.00 N ATOM 0 H ASN A 195 -11.137 -3.806 -32.162 1.00 0.00 H new ATOM 0 HA ASN A 195 -8.877 -2.046 -31.424 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -11.835 -1.542 -30.841 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -10.495 -0.535 -30.329 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -12.221 0.131 -33.922 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -12.877 -0.979 -32.715 1.00 0.00 H new ATOM 438 N ASP A 196 -9.706 -4.529 -29.998 1.00 0.00 N ATOM 439 CA ASP A 196 -9.624 -5.461 -28.862 1.00 0.00 C ATOM 440 C ASP A 196 -8.729 -6.668 -29.215 1.00 0.00 C ATOM 441 O ASP A 196 -8.635 -7.031 -30.395 1.00 0.00 O ATOM 442 CB ASP A 196 -11.039 -5.936 -28.486 1.00 0.00 C ATOM 443 CG ASP A 196 -11.847 -4.854 -27.763 1.00 0.00 C ATOM 444 OD1 ASP A 196 -11.569 -4.630 -26.560 1.00 0.00 O ATOM 445 OD2 ASP A 196 -12.756 -4.271 -28.401 1.00 0.00 O ATOM 0 H ASP A 196 -9.674 -5.011 -30.896 1.00 0.00 H new ATOM 0 HA ASP A 196 -9.179 -4.946 -28.010 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -11.569 -6.239 -29.389 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -10.966 -6.817 -27.849 1.00 0.00 H new ATOM 450 N PRO A 197 -8.074 -7.311 -28.224 1.00 0.00 N ATOM 451 CA PRO A 197 -7.147 -8.416 -28.477 1.00 0.00 C ATOM 452 C PRO A 197 -7.834 -9.661 -29.035 1.00 0.00 C ATOM 453 O PRO A 197 -7.399 -10.238 -30.031 1.00 0.00 O ATOM 454 CB PRO A 197 -6.502 -8.745 -27.120 1.00 0.00 C ATOM 455 CG PRO A 197 -7.456 -8.160 -26.078 1.00 0.00 C ATOM 456 CD PRO A 197 -8.142 -7.006 -26.799 1.00 0.00 C ATOM 0 HA PRO A 197 -6.421 -8.116 -29.232 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -6.385 -9.821 -26.989 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -5.509 -8.304 -27.038 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -8.178 -8.903 -25.739 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -6.917 -7.814 -25.196 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.177 -6.905 -26.473 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -7.645 -6.061 -26.580 1.00 0.00 H new ATOM 464 N VAL A 198 -8.915 -10.079 -28.376 1.00 0.00 N ATOM 465 CA VAL A 198 -9.674 -11.283 -28.732 1.00 0.00 C ATOM 466 C VAL A 198 -10.406 -11.091 -30.059 1.00 0.00 C ATOM 467 O VAL A 198 -10.436 -12.018 -30.860 1.00 0.00 O ATOM 468 CB VAL A 198 -10.604 -11.684 -27.572 1.00 0.00 C ATOM 469 CG1 VAL A 198 -11.445 -12.926 -27.892 1.00 0.00 C ATOM 470 CG2 VAL A 198 -9.758 -11.996 -26.324 1.00 0.00 C ATOM 0 H VAL A 198 -9.295 -9.585 -27.568 1.00 0.00 H new ATOM 0 HA VAL A 198 -8.987 -12.115 -28.886 1.00 0.00 H new ATOM 0 HB VAL A 198 -11.279 -10.845 -27.403 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -12.082 -13.164 -27.040 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -12.066 -12.729 -28.766 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -10.785 -13.769 -28.098 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -10.414 -12.280 -25.501 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -9.075 -12.817 -26.543 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -9.185 -11.112 -26.043 1.00 0.00 H new ATOM 480 N MET A 199 -10.923 -9.891 -30.351 1.00 0.00 N ATOM 481 CA MET A 199 -11.561 -9.595 -31.643 1.00 0.00 C ATOM 482 C MET A 199 -10.553 -9.746 -32.794 1.00 0.00 C ATOM 483 O MET A 199 -10.837 -10.429 -33.778 1.00 0.00 O ATOM 484 CB MET A 199 -12.159 -8.180 -31.610 1.00 0.00 C ATOM 485 CG MET A 199 -12.964 -7.809 -32.864 1.00 0.00 C ATOM 486 SD MET A 199 -14.537 -8.691 -33.103 1.00 0.00 S ATOM 487 CE MET A 199 -14.043 -10.029 -34.228 1.00 0.00 C ATOM 0 H MET A 199 -10.912 -9.102 -29.705 1.00 0.00 H new ATOM 0 HA MET A 199 -12.366 -10.309 -31.817 1.00 0.00 H new ATOM 0 HB2 MET A 199 -12.806 -8.091 -30.737 1.00 0.00 H new ATOM 0 HB3 MET A 199 -11.351 -7.459 -31.483 1.00 0.00 H new ATOM 0 HG2 MET A 199 -13.173 -6.740 -32.832 1.00 0.00 H new ATOM 0 HG3 MET A 199 -12.337 -7.986 -33.738 1.00 0.00 H new ATOM 0 HE1 MET A 199 -14.913 -10.374 -34.787 1.00 0.00 H new ATOM 0 HE2 MET A 199 -13.288 -9.660 -34.923 1.00 0.00 H new ATOM 0 HE3 MET A 199 -13.631 -10.856 -33.650 1.00 0.00 H new ATOM 497 N ALA A 200 -9.356 -9.164 -32.649 1.00 0.00 N ATOM 498 CA ALA A 200 -8.279 -9.297 -33.630 1.00 0.00 C ATOM 499 C ALA A 200 -7.883 -10.771 -33.822 1.00 0.00 C ATOM 500 O ALA A 200 -7.872 -11.282 -34.945 1.00 0.00 O ATOM 501 CB ALA A 200 -7.075 -8.478 -33.148 1.00 0.00 C ATOM 0 H ALA A 200 -9.109 -8.587 -31.845 1.00 0.00 H new ATOM 0 HA ALA A 200 -8.622 -8.923 -34.595 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -6.262 -8.567 -33.869 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -7.362 -7.431 -33.052 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -6.744 -8.854 -32.180 1.00 0.00 H new ATOM 507 N GLN A 201 -7.582 -11.465 -32.718 1.00 0.00 N ATOM 508 CA GLN A 201 -7.168 -12.867 -32.729 1.00 0.00 C ATOM 509 C GLN A 201 -8.220 -13.791 -33.371 1.00 0.00 C ATOM 510 O GLN A 201 -7.875 -14.630 -34.204 1.00 0.00 O ATOM 511 CB GLN A 201 -6.829 -13.300 -31.292 1.00 0.00 C ATOM 512 CG GLN A 201 -6.227 -14.713 -31.226 1.00 0.00 C ATOM 513 CD GLN A 201 -5.793 -15.108 -29.812 1.00 0.00 C ATOM 514 OE1 GLN A 201 -6.413 -14.770 -28.811 1.00 0.00 O ATOM 515 NE2 GLN A 201 -4.711 -15.845 -29.667 1.00 0.00 N ATOM 0 H GLN A 201 -7.621 -11.061 -31.782 1.00 0.00 H new ATOM 0 HA GLN A 201 -6.280 -12.960 -33.354 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -6.126 -12.589 -30.859 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -7.733 -13.265 -30.683 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -6.960 -15.433 -31.590 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -5.367 -14.768 -31.894 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -4.180 -16.138 -30.487 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -4.405 -16.123 -28.735 1.00 0.00 H new ATOM 524 N GLN A 202 -9.501 -13.622 -33.017 1.00 0.00 N ATOM 525 CA GLN A 202 -10.617 -14.393 -33.575 1.00 0.00 C ATOM 526 C GLN A 202 -10.786 -14.120 -35.074 1.00 0.00 C ATOM 527 O GLN A 202 -10.982 -15.062 -35.844 1.00 0.00 O ATOM 528 CB GLN A 202 -11.926 -14.065 -32.830 1.00 0.00 C ATOM 529 CG GLN A 202 -12.009 -14.691 -31.424 1.00 0.00 C ATOM 530 CD GLN A 202 -12.335 -16.187 -31.409 1.00 0.00 C ATOM 531 OE1 GLN A 202 -12.222 -16.912 -32.390 1.00 0.00 O ATOM 532 NE2 GLN A 202 -12.766 -16.717 -30.283 1.00 0.00 N ATOM 0 H GLN A 202 -9.794 -12.934 -32.323 1.00 0.00 H new ATOM 0 HA GLN A 202 -10.388 -15.450 -33.443 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -12.023 -12.983 -32.743 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -12.770 -14.414 -33.425 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -11.058 -14.535 -30.915 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -12.769 -14.161 -30.849 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -12.869 -16.135 -29.452 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -12.997 -17.710 -30.242 1.00 0.00 H new ATOM 541 N HIS A 203 -10.675 -12.858 -35.510 1.00 0.00 N ATOM 542 CA HIS A 203 -10.781 -12.520 -36.929 1.00 0.00 C ATOM 543 C HIS A 203 -9.722 -13.264 -37.758 1.00 0.00 C ATOM 544 O HIS A 203 -10.071 -13.949 -38.715 1.00 0.00 O ATOM 545 CB HIS A 203 -10.691 -11.002 -37.156 1.00 0.00 C ATOM 546 CG HIS A 203 -10.902 -10.673 -38.614 1.00 0.00 C ATOM 547 ND1 HIS A 203 -12.121 -10.530 -39.244 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.941 -10.674 -39.594 1.00 0.00 C ATOM 549 CE1 HIS A 203 -11.903 -10.489 -40.570 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.590 -10.593 -40.830 1.00 0.00 N ATOM 0 H HIS A 203 -10.512 -12.058 -34.899 1.00 0.00 H new ATOM 0 HA HIS A 203 -11.764 -12.846 -37.269 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -11.440 -10.492 -36.550 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -9.716 -10.637 -36.832 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -13.029 -10.466 -38.784 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.874 -10.728 -39.438 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -12.674 -10.387 -41.319 1.00 0.00 H new ATOM 558 N TYR A 204 -8.442 -13.182 -37.376 1.00 0.00 N ATOM 559 CA TYR A 204 -7.324 -13.813 -38.094 1.00 0.00 C ATOM 560 C TYR A 204 -7.342 -15.358 -38.193 1.00 0.00 C ATOM 561 O TYR A 204 -6.455 -15.927 -38.836 1.00 0.00 O ATOM 562 CB TYR A 204 -5.996 -13.327 -37.486 1.00 0.00 C ATOM 563 CG TYR A 204 -5.757 -11.824 -37.507 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.118 -11.051 -38.631 1.00 0.00 C ATOM 565 CD2 TYR A 204 -5.131 -11.201 -36.408 1.00 0.00 C ATOM 566 CE1 TYR A 204 -5.878 -9.666 -38.649 1.00 0.00 C ATOM 567 CE2 TYR A 204 -4.878 -9.816 -36.426 1.00 0.00 C ATOM 568 CZ TYR A 204 -5.245 -9.045 -37.550 1.00 0.00 C ATOM 569 OH TYR A 204 -4.953 -7.717 -37.572 1.00 0.00 O ATOM 0 H TYR A 204 -8.147 -12.667 -36.546 1.00 0.00 H new ATOM 0 HA TYR A 204 -7.439 -13.493 -39.130 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -5.948 -13.667 -36.451 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -5.178 -13.811 -38.019 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -6.582 -11.526 -39.483 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -4.844 -11.789 -35.548 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -6.178 -9.077 -39.503 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -4.403 -9.343 -35.579 1.00 0.00 H new ATOM 0 HH TYR A 204 -5.043 -7.377 -38.487 1.00 0.00 H new ATOM 579 N VAL A 205 -8.318 -16.053 -37.591 1.00 0.00 N ATOM 580 CA VAL A 205 -8.432 -17.528 -37.626 1.00 0.00 C ATOM 581 C VAL A 205 -9.840 -18.043 -37.979 1.00 0.00 C ATOM 582 O VAL A 205 -9.985 -19.199 -38.380 1.00 0.00 O ATOM 583 CB VAL A 205 -7.898 -18.119 -36.300 1.00 0.00 C ATOM 584 CG1 VAL A 205 -8.858 -17.926 -35.120 1.00 0.00 C ATOM 585 CG2 VAL A 205 -7.535 -19.604 -36.411 1.00 0.00 C ATOM 0 H VAL A 205 -9.063 -15.605 -37.057 1.00 0.00 H new ATOM 0 HA VAL A 205 -7.811 -17.882 -38.449 1.00 0.00 H new ATOM 0 HB VAL A 205 -6.990 -17.549 -36.102 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -8.423 -18.363 -34.221 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -9.028 -16.861 -34.960 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -9.807 -18.416 -35.339 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -7.167 -19.961 -35.449 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -8.419 -20.174 -36.696 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -6.761 -19.734 -37.167 1.00 0.00 H new ATOM 595 N GLY A 206 -10.881 -17.209 -37.864 1.00 0.00 N ATOM 596 CA GLY A 206 -12.271 -17.576 -38.160 1.00 0.00 C ATOM 597 C GLY A 206 -12.549 -17.932 -39.629 1.00 0.00 C ATOM 598 O GLY A 206 -11.851 -17.496 -40.549 1.00 0.00 O ATOM 0 H GLY A 206 -10.778 -16.242 -37.557 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -12.547 -18.427 -37.537 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -12.919 -16.748 -37.874 1.00 0.00 H new ATOM 602 N LYS A 207 -13.612 -18.718 -39.856 1.00 0.00 N ATOM 603 CA LYS A 207 -14.050 -19.187 -41.188 1.00 0.00 C ATOM 604 C LYS A 207 -14.273 -18.051 -42.192 1.00 0.00 C ATOM 605 O LYS A 207 -13.888 -18.176 -43.354 1.00 0.00 O ATOM 606 CB LYS A 207 -15.318 -20.050 -41.046 1.00 0.00 C ATOM 607 CG LYS A 207 -15.036 -21.374 -40.312 1.00 0.00 C ATOM 608 CD LYS A 207 -16.254 -22.309 -40.195 1.00 0.00 C ATOM 609 CE LYS A 207 -17.229 -21.950 -39.062 1.00 0.00 C ATOM 610 NZ LYS A 207 -18.095 -20.797 -39.389 1.00 0.00 N ATOM 0 H LYS A 207 -14.209 -19.056 -39.101 1.00 0.00 H new ATOM 0 HA LYS A 207 -13.238 -19.789 -41.596 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -16.079 -19.489 -40.503 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.724 -20.263 -42.035 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -14.237 -21.901 -40.834 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -14.669 -21.149 -39.311 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -16.796 -22.298 -41.140 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -15.900 -23.328 -40.043 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -17.854 -22.815 -38.840 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -16.661 -21.726 -38.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -19.012 -20.905 -38.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -17.639 -19.919 -39.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -18.244 -20.755 -40.417 1.00 0.00 H new ATOM 624 N LYS A 208 -14.850 -16.926 -41.753 1.00 0.00 N ATOM 625 CA LYS A 208 -15.096 -15.743 -42.603 1.00 0.00 C ATOM 626 C LYS A 208 -13.801 -15.167 -43.192 1.00 0.00 C ATOM 627 O LYS A 208 -13.772 -14.847 -44.379 1.00 0.00 O ATOM 628 CB LYS A 208 -15.884 -14.677 -41.822 1.00 0.00 C ATOM 629 CG LYS A 208 -17.320 -15.142 -41.529 1.00 0.00 C ATOM 630 CD LYS A 208 -18.123 -14.058 -40.793 1.00 0.00 C ATOM 631 CE LYS A 208 -19.587 -14.468 -40.585 1.00 0.00 C ATOM 632 NZ LYS A 208 -19.719 -15.616 -39.662 1.00 0.00 N ATOM 0 H LYS A 208 -15.164 -16.805 -40.790 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.700 -16.067 -43.451 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -15.372 -14.459 -40.885 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -15.910 -13.750 -42.394 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -17.820 -15.395 -42.464 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -17.294 -16.050 -40.926 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -17.661 -13.859 -39.826 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -18.084 -13.129 -41.362 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -20.148 -13.620 -40.191 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -20.031 -14.724 -41.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -20.725 -15.848 -39.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -19.221 -16.439 -40.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -19.304 -15.370 -38.741 1.00 0.00 H new ATOM 646 N HIS A 209 -12.721 -15.104 -42.405 1.00 0.00 N ATOM 647 CA HIS A 209 -11.407 -14.641 -42.875 1.00 0.00 C ATOM 648 C HIS A 209 -10.824 -15.618 -43.898 1.00 0.00 C ATOM 649 O HIS A 209 -10.396 -15.192 -44.966 1.00 0.00 O ATOM 650 CB HIS A 209 -10.473 -14.430 -41.681 1.00 0.00 C ATOM 651 CG HIS A 209 -9.058 -14.030 -42.042 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.624 -12.749 -42.402 1.00 0.00 N ATOM 653 CD2 HIS A 209 -7.977 -14.863 -42.016 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.300 -12.849 -42.604 1.00 0.00 C ATOM 655 NE2 HIS A 209 -6.884 -14.110 -42.384 1.00 0.00 N ATOM 0 H HIS A 209 -12.732 -15.373 -41.421 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.522 -13.683 -43.382 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -10.899 -13.661 -41.036 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.438 -15.351 -41.099 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -7.978 -15.911 -41.757 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.659 -12.032 -42.901 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -5.926 -14.449 -42.474 1.00 0.00 H new