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 -153:sc= 0.837 USER MOD Set 1.2: A 190 CYS SG : rot 155:sc= 0.53 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -0.835 K(o=0.53,f=-0.25) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=0.53,f=-0.15) USER MOD Single : A 185 LYS NZ :NH3+ -111:sc=-0.00665 (180deg=-0.359) USER MOD Single : A 188 SER OG : rot 180:sc= 0 USER MOD Single : A 191 HIS : no HE2:sc= 0.00934 X(o=0.0093,f=-0.11) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= -0.0413 X(o=-0.041,f=-0.041) 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=-0.32) USER MOD Single : A 202 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD Single : A 204 TYR OH : rot 30:sc= 0 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ -140:sc= -0.0142 (180deg=-1.07) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -13.528 0.655 -28.023 1.00 0.00 N ATOM 233 CA ASP A 182 -14.261 -0.070 -29.076 1.00 0.00 C ATOM 234 C ASP A 182 -14.412 0.718 -30.400 1.00 0.00 C ATOM 235 O ASP A 182 -15.526 1.091 -30.784 1.00 0.00 O ATOM 236 CB ASP A 182 -15.599 -0.567 -28.484 1.00 0.00 C ATOM 237 CG ASP A 182 -16.623 0.535 -28.149 1.00 0.00 C ATOM 238 OD1 ASP A 182 -16.229 1.564 -27.546 1.00 0.00 O ATOM 239 OD2 ASP A 182 -17.823 0.333 -28.456 1.00 0.00 O ATOM 0 HA ASP A 182 -13.669 -0.932 -29.384 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -16.055 -1.260 -29.191 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -15.388 -1.131 -27.576 1.00 0.00 H new ATOM 244 N PRO A 183 -13.304 0.987 -31.118 1.00 0.00 N ATOM 245 CA PRO A 183 -13.334 1.693 -32.398 1.00 0.00 C ATOM 246 C PRO A 183 -13.856 0.788 -33.528 1.00 0.00 C ATOM 247 O PRO A 183 -13.768 -0.442 -33.462 1.00 0.00 O ATOM 248 CB PRO A 183 -11.879 2.101 -32.651 1.00 0.00 C ATOM 249 CG PRO A 183 -11.085 0.966 -32.004 1.00 0.00 C ATOM 250 CD PRO A 183 -11.936 0.596 -30.791 1.00 0.00 C ATOM 0 HA PRO A 183 -14.006 2.550 -32.372 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -11.664 2.188 -33.716 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -11.646 3.065 -32.199 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -10.962 0.122 -32.683 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -10.086 1.289 -31.712 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -11.875 -0.473 -30.585 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -11.586 1.114 -29.898 1.00 0.00 H new ATOM 258 N ASP A 184 -14.362 1.394 -34.604 1.00 0.00 N ATOM 259 CA ASP A 184 -14.797 0.659 -35.798 1.00 0.00 C ATOM 260 C ASP A 184 -13.581 0.187 -36.622 1.00 0.00 C ATOM 261 O ASP A 184 -12.599 0.924 -36.766 1.00 0.00 O ATOM 262 CB ASP A 184 -15.746 1.523 -36.646 1.00 0.00 C ATOM 263 CG ASP A 184 -15.060 2.733 -37.297 1.00 0.00 C ATOM 264 OD1 ASP A 184 -14.796 3.719 -36.567 1.00 0.00 O ATOM 265 OD2 ASP A 184 -14.821 2.681 -38.527 1.00 0.00 O ATOM 0 H ASP A 184 -14.482 2.404 -34.674 1.00 0.00 H new ATOM 0 HA ASP A 184 -15.345 -0.228 -35.479 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -16.188 0.903 -37.426 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -16.564 1.875 -36.017 1.00 0.00 H new ATOM 270 N LYS A 185 -13.646 -1.029 -37.177 1.00 0.00 N ATOM 271 CA LYS A 185 -12.594 -1.645 -37.998 1.00 0.00 C ATOM 272 C LYS A 185 -13.202 -2.368 -39.199 1.00 0.00 C ATOM 273 O LYS A 185 -14.384 -2.717 -39.192 1.00 0.00 O ATOM 274 CB LYS A 185 -11.783 -2.628 -37.133 1.00 0.00 C ATOM 275 CG LYS A 185 -10.864 -1.974 -36.090 1.00 0.00 C ATOM 276 CD LYS A 185 -9.676 -1.241 -36.737 1.00 0.00 C ATOM 277 CE LYS A 185 -8.716 -0.666 -35.690 1.00 0.00 C ATOM 278 NZ LYS A 185 -9.323 0.468 -34.963 1.00 0.00 N ATOM 0 H LYS A 185 -14.460 -1.633 -37.064 1.00 0.00 H new ATOM 0 HA LYS A 185 -11.932 -0.865 -38.375 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -12.477 -3.292 -36.617 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -11.176 -3.250 -37.790 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -11.441 -1.269 -35.492 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -10.489 -2.738 -35.409 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -9.135 -1.930 -37.385 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -10.048 -0.435 -37.369 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.438 -1.447 -34.982 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.798 -0.337 -36.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -8.838 1.349 -35.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -10.331 0.540 -35.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -9.228 0.314 -33.939 1.00 0.00 H new ATOM 292 N PHE A 186 -12.386 -2.603 -40.223 1.00 0.00 N ATOM 293 CA PHE A 186 -12.799 -3.267 -41.459 1.00 0.00 C ATOM 294 C PHE A 186 -11.644 -4.038 -42.113 1.00 0.00 C ATOM 295 O PHE A 186 -10.609 -3.457 -42.455 1.00 0.00 O ATOM 296 CB PHE A 186 -13.361 -2.214 -42.430 1.00 0.00 C ATOM 297 CG PHE A 186 -13.729 -2.751 -43.803 1.00 0.00 C ATOM 298 CD1 PHE A 186 -14.821 -3.626 -43.949 1.00 0.00 C ATOM 299 CD2 PHE A 186 -12.982 -2.377 -44.938 1.00 0.00 C ATOM 300 CE1 PHE A 186 -15.164 -4.131 -45.216 1.00 0.00 C ATOM 301 CE2 PHE A 186 -13.333 -2.870 -46.208 1.00 0.00 C ATOM 302 CZ PHE A 186 -14.422 -3.749 -46.347 1.00 0.00 C ATOM 0 H PHE A 186 -11.402 -2.333 -40.218 1.00 0.00 H new ATOM 0 HA PHE A 186 -13.569 -3.999 -41.215 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -14.246 -1.762 -41.982 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -12.624 -1.420 -42.551 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -15.399 -3.912 -43.083 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -12.139 -1.711 -44.833 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -15.996 -4.811 -45.320 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -12.765 -2.573 -47.077 1.00 0.00 H new ATOM 0 HZ PHE A 186 -14.688 -4.130 -47.322 1.00 0.00 H new ATOM 312 N CYS A 187 -11.845 -5.340 -42.321 1.00 0.00 N ATOM 313 CA CYS A 187 -10.930 -6.217 -43.037 1.00 0.00 C ATOM 314 C CYS A 187 -11.216 -6.067 -44.541 1.00 0.00 C ATOM 315 O CYS A 187 -12.257 -6.507 -45.040 1.00 0.00 O ATOM 316 CB CYS A 187 -11.126 -7.665 -42.566 1.00 0.00 C ATOM 317 SG CYS A 187 -9.900 -8.730 -43.387 1.00 0.00 S ATOM 0 H CYS A 187 -12.677 -5.824 -41.983 1.00 0.00 H new ATOM 0 HA CYS A 187 -9.892 -5.949 -42.840 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -11.013 -7.727 -41.484 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -12.135 -8.003 -42.801 1.00 0.00 H new ATOM 0 HG CYS A 187 -10.368 -9.939 -43.480 1.00 0.00 H new ATOM 322 N SER A 188 -10.311 -5.408 -45.268 1.00 0.00 N ATOM 323 CA SER A 188 -10.455 -5.199 -46.715 1.00 0.00 C ATOM 324 C SER A 188 -10.250 -6.497 -47.517 1.00 0.00 C ATOM 325 O SER A 188 -10.771 -6.634 -48.627 1.00 0.00 O ATOM 326 CB SER A 188 -9.464 -4.116 -47.164 1.00 0.00 C ATOM 327 OG SER A 188 -9.675 -3.716 -48.509 1.00 0.00 O ATOM 0 H SER A 188 -9.461 -5.005 -44.875 1.00 0.00 H new ATOM 0 HA SER A 188 -11.476 -4.873 -46.915 1.00 0.00 H new ATOM 0 HB2 SER A 188 -9.557 -3.248 -46.511 1.00 0.00 H new ATOM 0 HB3 SER A 188 -8.446 -4.490 -47.054 1.00 0.00 H new ATOM 0 HG SER A 188 -9.023 -3.025 -48.751 1.00 0.00 H new ATOM 333 N LEU A 189 -9.531 -7.474 -46.949 1.00 0.00 N ATOM 334 CA LEU A 189 -9.269 -8.772 -47.568 1.00 0.00 C ATOM 335 C LEU A 189 -10.538 -9.650 -47.534 1.00 0.00 C ATOM 336 O LEU A 189 -10.957 -10.167 -48.574 1.00 0.00 O ATOM 337 CB LEU A 189 -8.088 -9.479 -46.863 1.00 0.00 C ATOM 338 CG LEU A 189 -6.716 -8.766 -46.790 1.00 0.00 C ATOM 339 CD1 LEU A 189 -6.233 -8.230 -48.140 1.00 0.00 C ATOM 340 CD2 LEU A 189 -6.650 -7.616 -45.780 1.00 0.00 C ATOM 0 H LEU A 189 -9.108 -7.378 -46.026 1.00 0.00 H new ATOM 0 HA LEU A 189 -8.994 -8.612 -48.611 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.399 -9.697 -45.841 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.934 -10.436 -47.361 1.00 0.00 H new ATOM 0 HG LEU A 189 -6.057 -9.566 -46.453 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -5.266 -7.743 -48.013 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -6.134 -9.055 -48.845 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.955 -7.509 -48.525 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -5.654 -7.175 -45.796 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -7.387 -6.858 -46.044 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -6.862 -7.997 -44.781 1.00 0.00 H new ATOM 352 N CYS A 190 -11.161 -9.800 -46.360 1.00 0.00 N ATOM 353 CA CYS A 190 -12.366 -10.604 -46.135 1.00 0.00 C ATOM 354 C CYS A 190 -13.694 -9.841 -46.342 1.00 0.00 C ATOM 355 O CYS A 190 -14.761 -10.466 -46.336 1.00 0.00 O ATOM 356 CB CYS A 190 -12.313 -11.135 -44.692 1.00 0.00 C ATOM 357 SG CYS A 190 -10.835 -12.153 -44.395 1.00 0.00 S ATOM 0 H CYS A 190 -10.827 -9.348 -45.509 1.00 0.00 H new ATOM 0 HA CYS A 190 -12.363 -11.401 -46.879 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -12.321 -10.296 -43.996 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -13.207 -11.725 -44.490 1.00 0.00 H new ATOM 0 HG CYS A 190 -10.536 -12.126 -43.130 1.00 0.00 H new ATOM 362 N HIS A 191 -13.655 -8.508 -46.488 1.00 0.00 N ATOM 363 CA HIS A 191 -14.831 -7.627 -46.580 1.00 0.00 C ATOM 364 C HIS A 191 -15.754 -7.814 -45.354 1.00 0.00 C ATOM 365 O HIS A 191 -16.940 -8.135 -45.476 1.00 0.00 O ATOM 366 CB HIS A 191 -15.507 -7.768 -47.958 1.00 0.00 C ATOM 367 CG HIS A 191 -16.367 -6.585 -48.331 1.00 0.00 C ATOM 368 ND1 HIS A 191 -17.578 -6.240 -47.759 1.00 0.00 N ATOM 369 CD2 HIS A 191 -16.087 -5.656 -49.295 1.00 0.00 C ATOM 370 CE1 HIS A 191 -18.025 -5.121 -48.360 1.00 0.00 C ATOM 371 NE2 HIS A 191 -17.131 -4.750 -49.298 1.00 0.00 N ATOM 0 H HIS A 191 -12.775 -7.996 -46.547 1.00 0.00 H new ATOM 0 HA HIS A 191 -14.526 -6.582 -46.530 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -14.738 -7.902 -48.719 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.121 -8.669 -47.962 1.00 0.00 H new ATOM 0 HD1 HIS A 191 -18.051 -6.746 -47.011 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -15.216 -5.634 -49.933 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -18.946 -4.607 -48.129 1.00 0.00 H new ATOM 380 N ALA A 192 -15.180 -7.640 -44.159 1.00 0.00 N ATOM 381 CA ALA A 192 -15.832 -7.833 -42.856 1.00 0.00 C ATOM 382 C ALA A 192 -15.632 -6.615 -41.933 1.00 0.00 C ATOM 383 O ALA A 192 -14.532 -6.073 -41.860 1.00 0.00 O ATOM 384 CB ALA A 192 -15.252 -9.110 -42.228 1.00 0.00 C ATOM 0 H ALA A 192 -14.207 -7.348 -44.068 1.00 0.00 H new ATOM 0 HA ALA A 192 -16.908 -7.936 -42.993 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -15.717 -9.282 -41.257 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -15.452 -9.960 -42.881 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -14.176 -8.996 -42.100 1.00 0.00 H new ATOM 390 N THR A 193 -16.684 -6.185 -41.227 1.00 0.00 N ATOM 391 CA THR A 193 -16.685 -5.001 -40.334 1.00 0.00 C ATOM 392 C THR A 193 -16.784 -5.408 -38.859 1.00 0.00 C ATOM 393 O THR A 193 -17.477 -6.375 -38.531 1.00 0.00 O ATOM 394 CB THR A 193 -17.875 -4.081 -40.680 1.00 0.00 C ATOM 395 OG1 THR A 193 -17.931 -3.815 -42.068 1.00 0.00 O ATOM 396 CG2 THR A 193 -17.839 -2.723 -39.975 1.00 0.00 C ATOM 0 H THR A 193 -17.587 -6.658 -41.256 1.00 0.00 H new ATOM 0 HA THR A 193 -15.743 -4.474 -40.487 1.00 0.00 H new ATOM 0 HB THR A 193 -18.748 -4.636 -40.337 1.00 0.00 H new ATOM 0 HG1 THR A 193 -18.695 -3.231 -42.259 1.00 0.00 H new ATOM 0 HG21 THR A 193 -18.709 -2.136 -40.271 1.00 0.00 H new ATOM 0 HG22 THR A 193 -17.853 -2.873 -38.895 1.00 0.00 H new ATOM 0 HG23 THR A 193 -16.930 -2.191 -40.256 1.00 0.00 H new ATOM 404 N PHE A 194 -16.129 -4.660 -37.960 1.00 0.00 N ATOM 405 CA PHE A 194 -16.116 -4.913 -36.511 1.00 0.00 C ATOM 406 C PHE A 194 -16.301 -3.604 -35.726 1.00 0.00 C ATOM 407 O PHE A 194 -15.943 -2.528 -36.209 1.00 0.00 O ATOM 408 CB PHE A 194 -14.800 -5.610 -36.100 1.00 0.00 C ATOM 409 CG PHE A 194 -14.252 -6.589 -37.125 1.00 0.00 C ATOM 410 CD1 PHE A 194 -14.908 -7.812 -37.361 1.00 0.00 C ATOM 411 CD2 PHE A 194 -13.143 -6.229 -37.916 1.00 0.00 C ATOM 412 CE1 PHE A 194 -14.482 -8.649 -38.407 1.00 0.00 C ATOM 413 CE2 PHE A 194 -12.715 -7.067 -38.957 1.00 0.00 C ATOM 414 CZ PHE A 194 -13.396 -8.267 -39.213 1.00 0.00 C ATOM 0 H PHE A 194 -15.580 -3.842 -38.226 1.00 0.00 H new ATOM 0 HA PHE A 194 -16.950 -5.573 -36.271 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -14.046 -4.847 -35.907 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -14.964 -6.141 -35.162 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -15.739 -8.107 -36.738 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -12.620 -5.304 -37.720 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -14.989 -9.585 -38.591 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -11.863 -6.789 -39.560 1.00 0.00 H new ATOM 0 HZ PHE A 194 -13.085 -8.899 -40.032 1.00 0.00 H new ATOM 424 N ASN A 195 -16.851 -3.696 -34.512 1.00 0.00 N ATOM 425 CA ASN A 195 -17.140 -2.552 -33.632 1.00 0.00 C ATOM 426 C ASN A 195 -16.762 -2.828 -32.158 1.00 0.00 C ATOM 427 O ASN A 195 -17.304 -2.212 -31.242 1.00 0.00 O ATOM 428 CB ASN A 195 -18.626 -2.168 -33.802 1.00 0.00 C ATOM 429 CG ASN A 195 -18.966 -1.690 -35.205 1.00 0.00 C ATOM 430 OD1 ASN A 195 -19.398 -2.448 -36.063 1.00 0.00 O ATOM 431 ND2 ASN A 195 -18.795 -0.416 -35.484 1.00 0.00 N ATOM 0 H ASN A 195 -17.116 -4.591 -34.100 1.00 0.00 H new ATOM 0 HA ASN A 195 -16.517 -1.707 -33.925 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -19.247 -3.030 -33.559 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -18.876 -1.383 -33.088 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -19.022 -0.062 -36.413 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -18.435 0.218 -34.771 1.00 0.00 H new ATOM 438 N ASP A 196 -15.831 -3.757 -31.918 1.00 0.00 N ATOM 439 CA ASP A 196 -15.319 -4.150 -30.597 1.00 0.00 C ATOM 440 C ASP A 196 -13.830 -4.541 -30.703 1.00 0.00 C ATOM 441 O ASP A 196 -13.402 -5.012 -31.764 1.00 0.00 O ATOM 442 CB ASP A 196 -16.147 -5.323 -30.042 1.00 0.00 C ATOM 443 CG ASP A 196 -17.521 -4.878 -29.531 1.00 0.00 C ATOM 444 OD1 ASP A 196 -17.562 -4.262 -28.440 1.00 0.00 O ATOM 445 OD2 ASP A 196 -18.530 -5.176 -30.215 1.00 0.00 O ATOM 0 H ASP A 196 -15.392 -4.282 -32.674 1.00 0.00 H new ATOM 0 HA ASP A 196 -15.408 -3.306 -29.913 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -16.278 -6.073 -30.822 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -15.598 -5.800 -29.230 1.00 0.00 H new ATOM 450 N PRO A 197 -13.027 -4.364 -29.633 1.00 0.00 N ATOM 451 CA PRO A 197 -11.587 -4.627 -29.676 1.00 0.00 C ATOM 452 C PRO A 197 -11.255 -6.103 -29.892 1.00 0.00 C ATOM 453 O PRO A 197 -10.477 -6.460 -30.777 1.00 0.00 O ATOM 454 CB PRO A 197 -11.035 -4.154 -28.320 1.00 0.00 C ATOM 455 CG PRO A 197 -12.248 -4.130 -27.389 1.00 0.00 C ATOM 456 CD PRO A 197 -13.423 -3.859 -28.324 1.00 0.00 C ATOM 0 HA PRO A 197 -11.140 -4.102 -30.520 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.265 -4.831 -27.949 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -10.580 -3.167 -28.401 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -12.366 -5.077 -26.863 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -12.154 -3.353 -26.630 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -14.325 -4.359 -27.971 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -13.646 -2.793 -28.369 1.00 0.00 H new ATOM 464 N VAL A 198 -11.854 -6.969 -29.074 1.00 0.00 N ATOM 465 CA VAL A 198 -11.618 -8.415 -29.108 1.00 0.00 C ATOM 466 C VAL A 198 -12.177 -9.029 -30.391 1.00 0.00 C ATOM 467 O VAL A 198 -11.525 -9.889 -30.971 1.00 0.00 O ATOM 468 CB VAL A 198 -12.162 -9.071 -27.825 1.00 0.00 C ATOM 469 CG1 VAL A 198 -11.959 -10.591 -27.808 1.00 0.00 C ATOM 470 CG2 VAL A 198 -11.434 -8.485 -26.602 1.00 0.00 C ATOM 0 H VAL A 198 -12.525 -6.684 -28.360 1.00 0.00 H new ATOM 0 HA VAL A 198 -10.546 -8.609 -29.128 1.00 0.00 H new ATOM 0 HB VAL A 198 -13.232 -8.865 -27.794 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -12.361 -11.001 -26.882 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -12.477 -11.037 -28.657 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -10.895 -10.817 -27.873 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -11.818 -8.948 -25.693 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -10.365 -8.682 -26.686 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -11.602 -7.409 -26.559 1.00 0.00 H new ATOM 480 N MET A 199 -13.325 -8.556 -30.894 1.00 0.00 N ATOM 481 CA MET A 199 -13.890 -9.028 -32.169 1.00 0.00 C ATOM 482 C MET A 199 -12.924 -8.761 -33.335 1.00 0.00 C ATOM 483 O MET A 199 -12.636 -9.664 -34.123 1.00 0.00 O ATOM 484 CB MET A 199 -15.250 -8.352 -32.410 1.00 0.00 C ATOM 485 CG MET A 199 -15.966 -8.879 -33.660 1.00 0.00 C ATOM 486 SD MET A 199 -16.390 -10.643 -33.616 1.00 0.00 S ATOM 487 CE MET A 199 -17.099 -10.820 -35.275 1.00 0.00 C ATOM 0 H MET A 199 -13.887 -7.840 -30.433 1.00 0.00 H new ATOM 0 HA MET A 199 -14.037 -10.106 -32.112 1.00 0.00 H new ATOM 0 HB2 MET A 199 -15.887 -8.509 -31.540 1.00 0.00 H new ATOM 0 HB3 MET A 199 -15.103 -7.276 -32.508 1.00 0.00 H new ATOM 0 HG2 MET A 199 -16.881 -8.305 -33.805 1.00 0.00 H new ATOM 0 HG3 MET A 199 -15.333 -8.695 -34.528 1.00 0.00 H new ATOM 0 HE1 MET A 199 -17.418 -11.851 -35.426 1.00 0.00 H new ATOM 0 HE2 MET A 199 -17.958 -10.156 -35.376 1.00 0.00 H new ATOM 0 HE3 MET A 199 -16.348 -10.559 -36.021 1.00 0.00 H new ATOM 497 N ALA A 200 -12.380 -7.540 -33.409 1.00 0.00 N ATOM 498 CA ALA A 200 -11.385 -7.163 -34.411 1.00 0.00 C ATOM 499 C ALA A 200 -10.131 -8.048 -34.306 1.00 0.00 C ATOM 500 O ALA A 200 -9.720 -8.679 -35.282 1.00 0.00 O ATOM 501 CB ALA A 200 -11.018 -5.686 -34.206 1.00 0.00 C ATOM 0 H ALA A 200 -12.622 -6.783 -32.769 1.00 0.00 H new ATOM 0 HA ALA A 200 -11.804 -7.307 -35.407 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -10.276 -5.389 -34.947 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -11.910 -5.070 -34.320 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -10.607 -5.549 -33.206 1.00 0.00 H new ATOM 507 N GLN A 201 -9.537 -8.118 -33.110 1.00 0.00 N ATOM 508 CA GLN A 201 -8.324 -8.899 -32.862 1.00 0.00 C ATOM 509 C GLN A 201 -8.500 -10.398 -33.166 1.00 0.00 C ATOM 510 O GLN A 201 -7.618 -11.005 -33.777 1.00 0.00 O ATOM 511 CB GLN A 201 -7.852 -8.690 -31.414 1.00 0.00 C ATOM 512 CG GLN A 201 -7.263 -7.285 -31.196 1.00 0.00 C ATOM 513 CD GLN A 201 -6.851 -7.021 -29.745 1.00 0.00 C ATOM 514 OE1 GLN A 201 -7.398 -7.555 -28.788 1.00 0.00 O ATOM 515 NE2 GLN A 201 -5.859 -6.185 -29.519 1.00 0.00 N ATOM 0 H GLN A 201 -9.887 -7.632 -32.284 1.00 0.00 H new ATOM 0 HA GLN A 201 -7.562 -8.535 -33.551 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -8.691 -8.841 -30.734 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -7.101 -9.440 -31.166 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -6.394 -7.158 -31.842 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -7.998 -6.539 -31.500 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -5.389 -5.729 -30.301 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -5.561 -5.994 -28.562 1.00 0.00 H new ATOM 524 N GLN A 202 -9.637 -10.995 -32.784 1.00 0.00 N ATOM 525 CA GLN A 202 -9.955 -12.402 -33.051 1.00 0.00 C ATOM 526 C GLN A 202 -10.090 -12.673 -34.555 1.00 0.00 C ATOM 527 O GLN A 202 -9.576 -13.686 -35.033 1.00 0.00 O ATOM 528 CB GLN A 202 -11.237 -12.818 -32.307 1.00 0.00 C ATOM 529 CG GLN A 202 -10.999 -13.032 -30.801 1.00 0.00 C ATOM 530 CD GLN A 202 -10.126 -14.252 -30.499 1.00 0.00 C ATOM 531 OE1 GLN A 202 -10.412 -15.376 -30.892 1.00 0.00 O ATOM 532 NE2 GLN A 202 -9.025 -14.087 -29.794 1.00 0.00 N ATOM 0 H GLN A 202 -10.372 -10.506 -32.273 1.00 0.00 H new ATOM 0 HA GLN A 202 -9.126 -13.005 -32.680 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -11.999 -12.052 -32.446 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -11.626 -13.737 -32.745 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -10.527 -12.143 -30.384 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -11.960 -13.147 -30.300 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -8.769 -13.159 -29.457 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -8.429 -14.888 -29.585 1.00 0.00 H new ATOM 541 N HIS A 203 -10.717 -11.770 -35.321 1.00 0.00 N ATOM 542 CA HIS A 203 -10.808 -11.935 -36.774 1.00 0.00 C ATOM 543 C HIS A 203 -9.407 -11.961 -37.406 1.00 0.00 C ATOM 544 O HIS A 203 -9.077 -12.899 -38.129 1.00 0.00 O ATOM 545 CB HIS A 203 -11.674 -10.840 -37.416 1.00 0.00 C ATOM 546 CG HIS A 203 -11.777 -11.041 -38.910 1.00 0.00 C ATOM 547 ND1 HIS A 203 -12.682 -11.849 -39.565 1.00 0.00 N ATOM 548 CD2 HIS A 203 -10.894 -10.582 -39.856 1.00 0.00 C ATOM 549 CE1 HIS A 203 -12.332 -11.900 -40.864 1.00 0.00 C ATOM 550 NE2 HIS A 203 -11.237 -11.153 -41.086 1.00 0.00 N ATOM 0 H HIS A 203 -11.164 -10.927 -34.961 1.00 0.00 H new ATOM 0 HA HIS A 203 -11.293 -12.892 -36.967 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -12.670 -10.853 -36.974 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -11.244 -9.861 -37.206 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -13.478 -12.325 -39.140 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -10.076 -9.899 -39.681 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -12.858 -12.462 -41.622 1.00 0.00 H new ATOM 558 N TYR A 204 -8.564 -10.966 -37.104 1.00 0.00 N ATOM 559 CA TYR A 204 -7.203 -10.839 -37.644 1.00 0.00 C ATOM 560 C TYR A 204 -6.206 -11.960 -37.260 1.00 0.00 C ATOM 561 O TYR A 204 -5.058 -11.924 -37.713 1.00 0.00 O ATOM 562 CB TYR A 204 -6.642 -9.448 -37.287 1.00 0.00 C ATOM 563 CG TYR A 204 -7.429 -8.259 -37.824 1.00 0.00 C ATOM 564 CD1 TYR A 204 -7.874 -8.241 -39.163 1.00 0.00 C ATOM 565 CD2 TYR A 204 -7.689 -7.149 -36.993 1.00 0.00 C ATOM 566 CE1 TYR A 204 -8.604 -7.145 -39.656 1.00 0.00 C ATOM 567 CE2 TYR A 204 -8.416 -6.046 -37.486 1.00 0.00 C ATOM 568 CZ TYR A 204 -8.879 -6.042 -38.819 1.00 0.00 C ATOM 569 OH TYR A 204 -9.569 -4.969 -39.295 1.00 0.00 O ATOM 0 H TYR A 204 -8.813 -10.211 -36.465 1.00 0.00 H new ATOM 0 HA TYR A 204 -7.307 -10.956 -38.723 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -6.590 -9.365 -36.201 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -5.620 -9.382 -37.661 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -7.652 -9.074 -39.813 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -7.330 -7.144 -35.975 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.955 -7.147 -40.677 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -8.619 -5.203 -36.842 1.00 0.00 H new ATOM 0 HH TYR A 204 -10.189 -5.263 -39.995 1.00 0.00 H new ATOM 579 N VAL A 205 -6.606 -12.961 -36.459 1.00 0.00 N ATOM 580 CA VAL A 205 -5.749 -14.095 -36.046 1.00 0.00 C ATOM 581 C VAL A 205 -6.387 -15.477 -36.284 1.00 0.00 C ATOM 582 O VAL A 205 -5.663 -16.467 -36.406 1.00 0.00 O ATOM 583 CB VAL A 205 -5.283 -13.899 -34.584 1.00 0.00 C ATOM 584 CG1 VAL A 205 -6.366 -14.227 -33.550 1.00 0.00 C ATOM 585 CG2 VAL A 205 -4.029 -14.711 -34.242 1.00 0.00 C ATOM 0 H VAL A 205 -7.548 -13.010 -36.072 1.00 0.00 H new ATOM 0 HA VAL A 205 -4.873 -14.090 -36.694 1.00 0.00 H new ATOM 0 HB VAL A 205 -5.051 -12.835 -34.526 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -5.971 -14.068 -32.547 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -7.228 -13.579 -33.708 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -6.670 -15.268 -33.659 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -3.751 -14.532 -33.203 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -4.232 -15.772 -34.385 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -3.210 -14.407 -34.894 1.00 0.00 H new ATOM 595 N GLY A 206 -7.719 -15.566 -36.378 1.00 0.00 N ATOM 596 CA GLY A 206 -8.456 -16.819 -36.588 1.00 0.00 C ATOM 597 C GLY A 206 -8.287 -17.453 -37.977 1.00 0.00 C ATOM 598 O GLY A 206 -7.972 -16.781 -38.964 1.00 0.00 O ATOM 0 H GLY A 206 -8.329 -14.751 -36.309 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -8.136 -17.540 -35.836 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -9.516 -16.631 -36.419 1.00 0.00 H new ATOM 602 N LYS A 207 -8.529 -18.771 -38.055 1.00 0.00 N ATOM 603 CA LYS A 207 -8.410 -19.609 -39.270 1.00 0.00 C ATOM 604 C LYS A 207 -9.168 -19.071 -40.490 1.00 0.00 C ATOM 605 O LYS A 207 -8.675 -19.182 -41.613 1.00 0.00 O ATOM 606 CB LYS A 207 -8.853 -21.052 -38.961 1.00 0.00 C ATOM 607 CG LYS A 207 -7.923 -21.753 -37.953 1.00 0.00 C ATOM 608 CD LYS A 207 -8.375 -23.181 -37.609 1.00 0.00 C ATOM 609 CE LYS A 207 -8.294 -24.129 -38.812 1.00 0.00 C ATOM 610 NZ LYS A 207 -8.684 -25.503 -38.433 1.00 0.00 N ATOM 0 H LYS A 207 -8.826 -19.310 -37.241 1.00 0.00 H new ATOM 0 HA LYS A 207 -7.356 -19.585 -39.546 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -9.869 -21.040 -38.565 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -8.879 -21.627 -39.887 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -6.913 -21.786 -38.362 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -7.877 -21.162 -37.038 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -7.755 -23.570 -36.802 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -9.400 -23.155 -37.239 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -8.946 -23.769 -39.608 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -7.279 -24.132 -39.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -8.620 -26.124 -39.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -8.045 -25.853 -37.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -9.661 -25.501 -38.077 1.00 0.00 H new ATOM 624 N LYS A 208 -10.344 -18.465 -40.281 1.00 0.00 N ATOM 625 CA LYS A 208 -11.179 -17.880 -41.349 1.00 0.00 C ATOM 626 C LYS A 208 -10.437 -16.796 -42.140 1.00 0.00 C ATOM 627 O LYS A 208 -10.459 -16.828 -43.370 1.00 0.00 O ATOM 628 CB LYS A 208 -12.496 -17.335 -40.766 1.00 0.00 C ATOM 629 CG LYS A 208 -13.408 -18.463 -40.253 1.00 0.00 C ATOM 630 CD LYS A 208 -14.702 -17.983 -39.572 1.00 0.00 C ATOM 631 CE LYS A 208 -15.719 -17.319 -40.513 1.00 0.00 C ATOM 632 NZ LYS A 208 -15.429 -15.886 -40.741 1.00 0.00 N ATOM 0 H LYS A 208 -10.752 -18.364 -39.352 1.00 0.00 H new ATOM 0 HA LYS A 208 -11.412 -18.679 -42.053 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -12.274 -16.648 -39.949 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -13.022 -16.763 -41.530 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -13.672 -19.108 -41.091 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -12.846 -19.073 -39.546 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -15.179 -18.836 -39.088 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -14.441 -17.275 -38.785 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -15.720 -17.843 -41.469 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -16.719 -17.421 -40.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -16.319 -15.349 -40.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -14.817 -15.530 -39.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -14.947 -15.771 -41.655 1.00 0.00 H new ATOM 646 N HIS A 209 -9.727 -15.892 -41.457 1.00 0.00 N ATOM 647 CA HIS A 209 -8.936 -14.842 -42.111 1.00 0.00 C ATOM 648 C HIS A 209 -7.776 -15.447 -42.899 1.00 0.00 C ATOM 649 O HIS A 209 -7.511 -15.035 -44.026 1.00 0.00 O ATOM 650 CB HIS A 209 -8.434 -13.840 -41.066 1.00 0.00 C ATOM 651 CG HIS A 209 -7.604 -12.717 -41.648 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.110 -11.583 -42.294 1.00 0.00 N ATOM 653 CD2 HIS A 209 -6.238 -12.660 -41.664 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.040 -10.880 -42.697 1.00 0.00 C ATOM 655 NE2 HIS A 209 -5.903 -11.502 -42.333 1.00 0.00 N ATOM 0 H HIS A 209 -9.684 -15.867 -40.438 1.00 0.00 H new ATOM 0 HA HIS A 209 -9.572 -14.312 -42.820 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -9.291 -13.414 -40.544 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -7.840 -14.371 -40.323 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -5.556 -13.380 -41.237 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -7.085 -9.946 -43.238 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -4.956 -11.173 -42.520 1.00 0.00 H new