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 -126:sc= 0.811 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.801 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.309 K(o=1.3,f=0.35) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 X(o=1.3,f=0.94) 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= 0.346 X(o=0.35,f=-0.054) USER MOD Single : A 199 MET CE :methyl 176:sc= 0 (180deg=-0.0235) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 202 GLN : amide:sc=-0.00511 X(o=-0.0051,f=-0.18) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -7.080 -3.867 -24.717 1.00 0.00 N ATOM 233 CA ASP A 182 -8.143 -3.836 -25.734 1.00 0.00 C ATOM 234 C ASP A 182 -7.834 -2.812 -26.856 1.00 0.00 C ATOM 235 O ASP A 182 -8.458 -1.749 -26.929 1.00 0.00 O ATOM 236 CB ASP A 182 -9.501 -3.614 -25.029 1.00 0.00 C ATOM 237 CG ASP A 182 -9.688 -2.240 -24.356 1.00 0.00 C ATOM 238 OD1 ASP A 182 -8.763 -1.782 -23.642 1.00 0.00 O ATOM 239 OD2 ASP A 182 -10.787 -1.656 -24.517 1.00 0.00 O ATOM 0 HA ASP A 182 -8.196 -4.794 -26.252 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -10.296 -3.750 -25.762 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -9.628 -4.389 -24.273 1.00 0.00 H new ATOM 244 N PRO A 183 -6.837 -3.095 -27.720 1.00 0.00 N ATOM 245 CA PRO A 183 -6.410 -2.185 -28.783 1.00 0.00 C ATOM 246 C PRO A 183 -7.360 -2.171 -29.991 1.00 0.00 C ATOM 247 O PRO A 183 -8.094 -3.128 -30.250 1.00 0.00 O ATOM 248 CB PRO A 183 -5.025 -2.701 -29.193 1.00 0.00 C ATOM 249 CG PRO A 183 -5.143 -4.210 -28.983 1.00 0.00 C ATOM 250 CD PRO A 183 -6.030 -4.311 -27.743 1.00 0.00 C ATOM 0 HA PRO A 183 -6.402 -1.154 -28.428 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -4.793 -2.455 -30.229 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -4.235 -2.269 -28.578 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -5.593 -4.704 -29.844 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -4.170 -4.673 -28.823 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -6.663 -5.197 -27.788 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -5.427 -4.395 -26.839 1.00 0.00 H new ATOM 258 N ASP A 184 -7.295 -1.095 -30.779 1.00 0.00 N ATOM 259 CA ASP A 184 -8.019 -0.963 -32.049 1.00 0.00 C ATOM 260 C ASP A 184 -7.242 -1.711 -33.151 1.00 0.00 C ATOM 261 O ASP A 184 -6.028 -1.523 -33.293 1.00 0.00 O ATOM 262 CB ASP A 184 -8.162 0.526 -32.401 1.00 0.00 C ATOM 263 CG ASP A 184 -8.941 0.760 -33.703 1.00 0.00 C ATOM 264 OD1 ASP A 184 -8.323 0.656 -34.789 1.00 0.00 O ATOM 265 OD2 ASP A 184 -10.156 1.058 -33.611 1.00 0.00 O ATOM 0 H ASP A 184 -6.730 -0.277 -30.550 1.00 0.00 H new ATOM 0 HA ASP A 184 -9.015 -1.397 -31.963 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -8.667 1.040 -31.584 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -7.170 0.969 -32.492 1.00 0.00 H new ATOM 270 N LYS A 185 -7.930 -2.548 -33.935 1.00 0.00 N ATOM 271 CA LYS A 185 -7.353 -3.343 -35.027 1.00 0.00 C ATOM 272 C LYS A 185 -8.280 -3.363 -36.243 1.00 0.00 C ATOM 273 O LYS A 185 -9.483 -3.136 -36.121 1.00 0.00 O ATOM 274 CB LYS A 185 -7.096 -4.775 -34.529 1.00 0.00 C ATOM 275 CG LYS A 185 -5.928 -4.887 -33.538 1.00 0.00 C ATOM 276 CD LYS A 185 -5.685 -6.354 -33.161 1.00 0.00 C ATOM 277 CE LYS A 185 -4.473 -6.478 -32.234 1.00 0.00 C ATOM 278 NZ LYS A 185 -4.234 -7.888 -31.857 1.00 0.00 N ATOM 0 H LYS A 185 -8.933 -2.696 -33.825 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.412 -2.887 -35.335 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -8.001 -5.152 -34.053 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.895 -5.417 -35.387 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -5.026 -4.464 -33.980 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.146 -4.306 -32.642 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.569 -6.760 -32.669 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -5.522 -6.945 -34.062 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -3.589 -6.076 -32.730 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -4.635 -5.881 -31.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -3.407 -7.944 -31.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.070 -8.262 -31.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.057 -8.451 -32.713 1.00 0.00 H new ATOM 292 N PHE A 186 -7.715 -3.664 -37.409 1.00 0.00 N ATOM 293 CA PHE A 186 -8.423 -3.733 -38.690 1.00 0.00 C ATOM 294 C PHE A 186 -7.818 -4.813 -39.601 1.00 0.00 C ATOM 295 O PHE A 186 -6.596 -4.875 -39.775 1.00 0.00 O ATOM 296 CB PHE A 186 -8.366 -2.352 -39.366 1.00 0.00 C ATOM 297 CG PHE A 186 -8.962 -2.300 -40.763 1.00 0.00 C ATOM 298 CD1 PHE A 186 -10.354 -2.401 -40.939 1.00 0.00 C ATOM 299 CD2 PHE A 186 -8.131 -2.153 -41.891 1.00 0.00 C ATOM 300 CE1 PHE A 186 -10.913 -2.387 -42.229 1.00 0.00 C ATOM 301 CE2 PHE A 186 -8.691 -2.107 -43.181 1.00 0.00 C ATOM 302 CZ PHE A 186 -10.081 -2.236 -43.352 1.00 0.00 C ATOM 0 H PHE A 186 -6.720 -3.874 -37.494 1.00 0.00 H new ATOM 0 HA PHE A 186 -9.462 -4.008 -38.511 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -8.890 -1.633 -38.736 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -7.325 -2.032 -39.418 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -10.998 -2.490 -40.077 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -7.061 -2.075 -41.765 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -11.980 -2.492 -42.357 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -8.052 -1.972 -44.041 1.00 0.00 H new ATOM 0 HZ PHE A 186 -10.508 -2.219 -44.344 1.00 0.00 H new ATOM 312 N CYS A 187 -8.682 -5.637 -40.196 1.00 0.00 N ATOM 313 CA CYS A 187 -8.335 -6.701 -41.132 1.00 0.00 C ATOM 314 C CYS A 187 -8.594 -6.201 -42.567 1.00 0.00 C ATOM 315 O CYS A 187 -9.728 -6.187 -43.057 1.00 0.00 O ATOM 316 CB CYS A 187 -9.133 -7.965 -40.772 1.00 0.00 C ATOM 317 SG CYS A 187 -8.454 -9.409 -41.642 1.00 0.00 S ATOM 0 H CYS A 187 -9.686 -5.576 -40.029 1.00 0.00 H new ATOM 0 HA CYS A 187 -7.279 -6.965 -41.069 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -9.098 -8.131 -39.695 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.181 -7.830 -41.040 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.405 -10.010 -42.293 1.00 0.00 H new ATOM 322 N SER A 188 -7.536 -5.737 -43.237 1.00 0.00 N ATOM 323 CA SER A 188 -7.603 -5.189 -44.601 1.00 0.00 C ATOM 324 C SER A 188 -8.000 -6.210 -45.677 1.00 0.00 C ATOM 325 O SER A 188 -8.468 -5.816 -46.748 1.00 0.00 O ATOM 326 CB SER A 188 -6.266 -4.535 -44.968 1.00 0.00 C ATOM 327 OG SER A 188 -5.201 -5.469 -44.867 1.00 0.00 O ATOM 0 H SER A 188 -6.594 -5.730 -42.845 1.00 0.00 H new ATOM 0 HA SER A 188 -8.402 -4.448 -44.585 1.00 0.00 H new ATOM 0 HB2 SER A 188 -6.315 -4.142 -45.983 1.00 0.00 H new ATOM 0 HB3 SER A 188 -6.077 -3.689 -44.307 1.00 0.00 H new ATOM 0 HG SER A 188 -4.358 -5.031 -45.107 1.00 0.00 H new ATOM 333 N LEU A 189 -7.851 -7.511 -45.403 1.00 0.00 N ATOM 334 CA LEU A 189 -8.213 -8.598 -46.323 1.00 0.00 C ATOM 335 C LEU A 189 -9.709 -8.978 -46.236 1.00 0.00 C ATOM 336 O LEU A 189 -10.239 -9.572 -47.181 1.00 0.00 O ATOM 337 CB LEU A 189 -7.332 -9.834 -46.044 1.00 0.00 C ATOM 338 CG LEU A 189 -5.811 -9.583 -45.957 1.00 0.00 C ATOM 339 CD1 LEU A 189 -5.080 -10.917 -45.793 1.00 0.00 C ATOM 340 CD2 LEU A 189 -5.235 -8.881 -47.189 1.00 0.00 C ATOM 0 H LEU A 189 -7.468 -7.845 -44.519 1.00 0.00 H new ATOM 0 HA LEU A 189 -8.036 -8.238 -47.336 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -7.659 -10.283 -45.106 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.513 -10.568 -46.829 1.00 0.00 H new ATOM 0 HG LEU A 189 -5.662 -8.928 -45.099 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -4.006 -10.738 -45.732 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -5.419 -11.408 -44.881 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -5.293 -11.556 -46.650 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -4.162 -8.737 -47.058 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.414 -9.493 -48.073 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -5.718 -7.912 -47.315 1.00 0.00 H new ATOM 352 N CYS A 190 -10.375 -8.624 -45.128 1.00 0.00 N ATOM 353 CA CYS A 190 -11.772 -8.952 -44.810 1.00 0.00 C ATOM 354 C CYS A 190 -12.689 -7.722 -44.619 1.00 0.00 C ATOM 355 O CYS A 190 -13.910 -7.879 -44.521 1.00 0.00 O ATOM 356 CB CYS A 190 -11.772 -9.781 -43.509 1.00 0.00 C ATOM 357 SG CYS A 190 -10.801 -11.317 -43.629 1.00 0.00 S ATOM 0 H CYS A 190 -9.932 -8.074 -44.392 1.00 0.00 H new ATOM 0 HA CYS A 190 -12.177 -9.498 -45.662 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.374 -9.171 -42.698 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -12.800 -10.030 -43.246 1.00 0.00 H new ATOM 0 HG CYS A 190 -11.601 -12.322 -43.830 1.00 0.00 H new ATOM 362 N HIS A 191 -12.120 -6.509 -44.542 1.00 0.00 N ATOM 363 CA HIS A 191 -12.821 -5.243 -44.274 1.00 0.00 C ATOM 364 C HIS A 191 -13.629 -5.309 -42.960 1.00 0.00 C ATOM 365 O HIS A 191 -14.844 -5.090 -42.930 1.00 0.00 O ATOM 366 CB HIS A 191 -13.611 -4.794 -45.519 1.00 0.00 C ATOM 367 CG HIS A 191 -14.038 -3.347 -45.469 1.00 0.00 C ATOM 368 ND1 HIS A 191 -13.251 -2.259 -45.795 1.00 0.00 N ATOM 369 CD2 HIS A 191 -15.267 -2.874 -45.099 1.00 0.00 C ATOM 370 CE1 HIS A 191 -13.986 -1.144 -45.624 1.00 0.00 C ATOM 371 NE2 HIS A 191 -15.216 -1.497 -45.200 1.00 0.00 N ATOM 0 H HIS A 191 -11.117 -6.378 -44.670 1.00 0.00 H new ATOM 0 HA HIS A 191 -12.095 -4.450 -44.094 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -12.998 -4.954 -46.406 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -14.495 -5.422 -45.625 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -16.116 -3.465 -44.787 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -13.646 -0.134 -45.798 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -15.980 -0.855 -44.989 1.00 0.00 H new ATOM 380 N ALA A 192 -12.936 -5.640 -41.867 1.00 0.00 N ATOM 381 CA ALA A 192 -13.486 -5.803 -40.515 1.00 0.00 C ATOM 382 C ALA A 192 -12.629 -5.058 -39.471 1.00 0.00 C ATOM 383 O ALA A 192 -11.408 -4.995 -39.608 1.00 0.00 O ATOM 384 CB ALA A 192 -13.568 -7.307 -40.214 1.00 0.00 C ATOM 0 H ALA A 192 -11.931 -5.810 -41.900 1.00 0.00 H new ATOM 0 HA ALA A 192 -14.483 -5.365 -40.461 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -13.974 -7.456 -39.214 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.217 -7.789 -40.945 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -12.571 -7.744 -40.270 1.00 0.00 H new ATOM 390 N THR A 193 -13.260 -4.502 -38.430 1.00 0.00 N ATOM 391 CA THR A 193 -12.608 -3.699 -37.366 1.00 0.00 C ATOM 392 C THR A 193 -12.896 -4.288 -35.981 1.00 0.00 C ATOM 393 O THR A 193 -13.994 -4.804 -35.752 1.00 0.00 O ATOM 394 CB THR A 193 -13.104 -2.237 -37.409 1.00 0.00 C ATOM 395 OG1 THR A 193 -13.110 -1.730 -38.730 1.00 0.00 O ATOM 396 CG2 THR A 193 -12.237 -1.274 -36.596 1.00 0.00 C ATOM 0 H THR A 193 -14.266 -4.596 -38.293 1.00 0.00 H new ATOM 0 HA THR A 193 -11.533 -3.723 -37.546 1.00 0.00 H new ATOM 0 HB THR A 193 -14.107 -2.284 -36.984 1.00 0.00 H new ATOM 0 HG1 THR A 193 -13.430 -0.804 -38.723 1.00 0.00 H new ATOM 0 HG21 THR A 193 -12.644 -0.266 -36.672 1.00 0.00 H new ATOM 0 HG22 THR A 193 -12.229 -1.585 -35.551 1.00 0.00 H new ATOM 0 HG23 THR A 193 -11.219 -1.284 -36.985 1.00 0.00 H new ATOM 404 N PHE A 194 -11.937 -4.208 -35.049 1.00 0.00 N ATOM 405 CA PHE A 194 -12.048 -4.773 -33.695 1.00 0.00 C ATOM 406 C PHE A 194 -11.519 -3.794 -32.636 1.00 0.00 C ATOM 407 O PHE A 194 -10.617 -3.001 -32.912 1.00 0.00 O ATOM 408 CB PHE A 194 -11.283 -6.114 -33.619 1.00 0.00 C ATOM 409 CG PHE A 194 -11.270 -6.918 -34.910 1.00 0.00 C ATOM 410 CD1 PHE A 194 -12.446 -7.529 -35.384 1.00 0.00 C ATOM 411 CD2 PHE A 194 -10.101 -6.959 -35.695 1.00 0.00 C ATOM 412 CE1 PHE A 194 -12.462 -8.137 -36.651 1.00 0.00 C ATOM 413 CE2 PHE A 194 -10.115 -7.570 -36.958 1.00 0.00 C ATOM 414 CZ PHE A 194 -11.300 -8.146 -37.442 1.00 0.00 C ATOM 0 H PHE A 194 -11.046 -3.741 -35.217 1.00 0.00 H new ATOM 0 HA PHE A 194 -13.103 -4.950 -33.485 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -10.253 -5.912 -33.324 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -11.726 -6.724 -32.832 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -13.337 -7.531 -34.774 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -9.189 -6.517 -35.322 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -13.368 -8.598 -37.017 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -9.216 -7.597 -37.556 1.00 0.00 H new ATOM 0 HZ PHE A 194 -11.319 -8.597 -38.423 1.00 0.00 H new ATOM 424 N ASN A 195 -12.074 -3.862 -31.422 1.00 0.00 N ATOM 425 CA ASN A 195 -11.723 -2.996 -30.284 1.00 0.00 C ATOM 426 C ASN A 195 -11.650 -3.768 -28.945 1.00 0.00 C ATOM 427 O ASN A 195 -11.730 -3.174 -27.871 1.00 0.00 O ATOM 428 CB ASN A 195 -12.725 -1.823 -30.239 1.00 0.00 C ATOM 429 CG ASN A 195 -12.555 -0.881 -31.418 1.00 0.00 C ATOM 430 OD1 ASN A 195 -13.250 -0.960 -32.422 1.00 0.00 O ATOM 431 ND2 ASN A 195 -11.629 0.047 -31.326 1.00 0.00 N ATOM 0 H ASN A 195 -12.801 -4.540 -31.194 1.00 0.00 H new ATOM 0 HA ASN A 195 -10.716 -2.604 -30.430 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -13.742 -2.215 -30.233 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -12.592 -1.268 -29.310 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -11.488 0.704 -32.093 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -11.052 0.110 -30.488 1.00 0.00 H new ATOM 438 N ASP A 196 -11.494 -5.094 -28.996 1.00 0.00 N ATOM 439 CA ASP A 196 -11.379 -5.997 -27.842 1.00 0.00 C ATOM 440 C ASP A 196 -10.447 -7.177 -28.191 1.00 0.00 C ATOM 441 O ASP A 196 -10.378 -7.565 -29.364 1.00 0.00 O ATOM 442 CB ASP A 196 -12.771 -6.511 -27.434 1.00 0.00 C ATOM 443 CG ASP A 196 -13.596 -5.448 -26.701 1.00 0.00 C ATOM 444 OD1 ASP A 196 -13.286 -5.193 -25.513 1.00 0.00 O ATOM 445 OD2 ASP A 196 -14.551 -4.915 -27.315 1.00 0.00 O ATOM 0 H ASP A 196 -11.442 -5.593 -29.884 1.00 0.00 H new ATOM 0 HA ASP A 196 -10.952 -5.451 -27.001 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -13.310 -6.835 -28.324 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -12.659 -7.385 -26.793 1.00 0.00 H new ATOM 450 N PRO A 197 -9.737 -7.767 -27.206 1.00 0.00 N ATOM 451 CA PRO A 197 -8.779 -8.846 -27.461 1.00 0.00 C ATOM 452 C PRO A 197 -9.432 -10.099 -28.047 1.00 0.00 C ATOM 453 O PRO A 197 -8.960 -10.668 -29.032 1.00 0.00 O ATOM 454 CB PRO A 197 -8.134 -9.166 -26.102 1.00 0.00 C ATOM 455 CG PRO A 197 -9.082 -8.575 -25.059 1.00 0.00 C ATOM 456 CD PRO A 197 -9.764 -7.424 -25.789 1.00 0.00 C ATOM 0 HA PRO A 197 -8.050 -8.525 -28.205 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -8.018 -10.241 -25.965 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -7.140 -8.726 -26.025 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -9.806 -9.313 -24.714 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -8.540 -8.225 -24.180 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -10.788 -7.294 -25.440 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -9.243 -6.484 -25.606 1.00 0.00 H new ATOM 464 N VAL A 198 -10.536 -10.526 -27.433 1.00 0.00 N ATOM 465 CA VAL A 198 -11.281 -11.726 -27.830 1.00 0.00 C ATOM 466 C VAL A 198 -12.010 -11.501 -29.155 1.00 0.00 C ATOM 467 O VAL A 198 -12.020 -12.400 -29.988 1.00 0.00 O ATOM 468 CB VAL A 198 -12.216 -12.165 -26.687 1.00 0.00 C ATOM 469 CG1 VAL A 198 -13.045 -13.404 -27.046 1.00 0.00 C ATOM 470 CG2 VAL A 198 -11.376 -12.503 -25.441 1.00 0.00 C ATOM 0 H VAL A 198 -10.946 -10.042 -26.634 1.00 0.00 H new ATOM 0 HA VAL A 198 -10.586 -12.547 -28.006 1.00 0.00 H new ATOM 0 HB VAL A 198 -12.899 -11.336 -26.500 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -13.686 -13.669 -26.205 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -13.662 -13.189 -27.918 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -12.377 -14.236 -27.270 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -12.036 -12.814 -24.631 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -10.685 -13.312 -25.677 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -10.812 -11.623 -25.132 1.00 0.00 H new ATOM 480 N MET A 199 -12.550 -10.301 -29.407 1.00 0.00 N ATOM 481 CA MET A 199 -13.193 -9.967 -30.688 1.00 0.00 C ATOM 482 C MET A 199 -12.194 -10.082 -31.851 1.00 0.00 C ATOM 483 O MET A 199 -12.493 -10.706 -32.871 1.00 0.00 O ATOM 484 CB MET A 199 -13.794 -8.555 -30.608 1.00 0.00 C ATOM 485 CG MET A 199 -14.610 -8.171 -31.850 1.00 0.00 C ATOM 486 SD MET A 199 -16.033 -9.233 -32.239 1.00 0.00 S ATOM 487 CE MET A 199 -17.126 -8.862 -30.837 1.00 0.00 C ATOM 0 H MET A 199 -12.554 -9.536 -28.732 1.00 0.00 H new ATOM 0 HA MET A 199 -13.996 -10.679 -30.880 1.00 0.00 H new ATOM 0 HB2 MET A 199 -14.433 -8.489 -29.727 1.00 0.00 H new ATOM 0 HB3 MET A 199 -12.989 -7.832 -30.473 1.00 0.00 H new ATOM 0 HG2 MET A 199 -14.970 -7.150 -31.721 1.00 0.00 H new ATOM 0 HG3 MET A 199 -13.941 -8.166 -32.711 1.00 0.00 H new ATOM 0 HE1 MET A 199 -18.074 -9.384 -30.967 1.00 0.00 H new ATOM 0 HE2 MET A 199 -16.655 -9.191 -29.911 1.00 0.00 H new ATOM 0 HE3 MET A 199 -17.306 -7.788 -30.790 1.00 0.00 H new ATOM 497 N ALA A 200 -10.986 -9.533 -31.672 1.00 0.00 N ATOM 498 CA ALA A 200 -9.902 -9.637 -32.647 1.00 0.00 C ATOM 499 C ALA A 200 -9.517 -11.106 -32.891 1.00 0.00 C ATOM 500 O ALA A 200 -9.500 -11.572 -34.032 1.00 0.00 O ATOM 501 CB ALA A 200 -8.695 -8.847 -32.124 1.00 0.00 C ATOM 0 H ALA A 200 -10.735 -9.001 -30.839 1.00 0.00 H new ATOM 0 HA ALA A 200 -10.233 -9.223 -33.599 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -7.877 -8.915 -32.841 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -8.974 -7.802 -31.990 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -8.375 -9.262 -31.168 1.00 0.00 H new ATOM 507 N GLN A 201 -9.232 -11.846 -31.813 1.00 0.00 N ATOM 508 CA GLN A 201 -8.833 -13.249 -31.887 1.00 0.00 C ATOM 509 C GLN A 201 -9.891 -14.131 -32.575 1.00 0.00 C ATOM 510 O GLN A 201 -9.551 -14.917 -33.460 1.00 0.00 O ATOM 511 CB GLN A 201 -8.507 -13.757 -30.472 1.00 0.00 C ATOM 512 CG GLN A 201 -7.934 -15.186 -30.471 1.00 0.00 C ATOM 513 CD GLN A 201 -7.578 -15.706 -29.075 1.00 0.00 C ATOM 514 OE1 GLN A 201 -7.659 -15.024 -28.061 1.00 0.00 O ATOM 515 NE2 GLN A 201 -7.168 -16.953 -28.964 1.00 0.00 N ATOM 0 H GLN A 201 -9.273 -11.482 -30.861 1.00 0.00 H new ATOM 0 HA GLN A 201 -7.942 -13.318 -32.511 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -7.790 -13.082 -30.004 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -9.411 -13.732 -29.864 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -8.661 -15.860 -30.925 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -7.042 -15.211 -31.097 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -7.092 -17.541 -29.794 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -6.926 -17.331 -28.048 1.00 0.00 H new ATOM 524 N GLN A 202 -11.169 -13.983 -32.201 1.00 0.00 N ATOM 525 CA GLN A 202 -12.297 -14.739 -32.760 1.00 0.00 C ATOM 526 C GLN A 202 -12.436 -14.538 -34.272 1.00 0.00 C ATOM 527 O GLN A 202 -12.777 -15.489 -34.978 1.00 0.00 O ATOM 528 CB GLN A 202 -13.606 -14.360 -32.041 1.00 0.00 C ATOM 529 CG GLN A 202 -13.730 -14.974 -30.635 1.00 0.00 C ATOM 530 CD GLN A 202 -14.074 -16.463 -30.666 1.00 0.00 C ATOM 531 OE1 GLN A 202 -13.222 -17.328 -30.821 1.00 0.00 O ATOM 532 NE2 GLN A 202 -15.332 -16.827 -30.517 1.00 0.00 N ATOM 0 H GLN A 202 -11.454 -13.317 -31.483 1.00 0.00 H new ATOM 0 HA GLN A 202 -12.093 -15.797 -32.594 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -13.668 -13.275 -31.962 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -14.452 -14.684 -32.647 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -12.792 -14.834 -30.099 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -14.499 -14.440 -30.077 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -16.055 -16.120 -30.387 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -15.582 -17.816 -30.532 1.00 0.00 H new ATOM 541 N HIS A 203 -12.128 -13.340 -34.785 1.00 0.00 N ATOM 542 CA HIS A 203 -12.134 -13.096 -36.228 1.00 0.00 C ATOM 543 C HIS A 203 -11.023 -13.916 -36.903 1.00 0.00 C ATOM 544 O HIS A 203 -11.316 -14.738 -37.771 1.00 0.00 O ATOM 545 CB HIS A 203 -11.986 -11.598 -36.540 1.00 0.00 C ATOM 546 CG HIS A 203 -11.983 -11.317 -38.027 1.00 0.00 C ATOM 547 ND1 HIS A 203 -13.084 -11.075 -38.820 1.00 0.00 N ATOM 548 CD2 HIS A 203 -10.888 -11.305 -38.855 1.00 0.00 C ATOM 549 CE1 HIS A 203 -12.661 -10.945 -40.092 1.00 0.00 C ATOM 550 NE2 HIS A 203 -11.327 -11.092 -40.167 1.00 0.00 N ATOM 0 H HIS A 203 -11.873 -12.529 -34.222 1.00 0.00 H new ATOM 0 HA HIS A 203 -13.095 -13.416 -36.630 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -12.803 -11.049 -36.071 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -11.060 -11.228 -36.101 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -9.862 -11.437 -38.546 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -13.305 -10.749 -40.936 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -10.752 -11.056 -41.009 1.00 0.00 H new ATOM 558 N TYR A 204 -9.763 -13.729 -36.490 1.00 0.00 N ATOM 559 CA TYR A 204 -8.597 -14.405 -37.077 1.00 0.00 C ATOM 560 C TYR A 204 -8.669 -15.942 -37.079 1.00 0.00 C ATOM 561 O TYR A 204 -8.254 -16.562 -38.060 1.00 0.00 O ATOM 562 CB TYR A 204 -7.310 -13.922 -36.387 1.00 0.00 C ATOM 563 CG TYR A 204 -7.069 -12.418 -36.410 1.00 0.00 C ATOM 564 CD1 TYR A 204 -7.269 -11.676 -37.594 1.00 0.00 C ATOM 565 CD2 TYR A 204 -6.629 -11.758 -35.244 1.00 0.00 C ATOM 566 CE1 TYR A 204 -7.076 -10.282 -37.602 1.00 0.00 C ATOM 567 CE2 TYR A 204 -6.423 -10.364 -35.251 1.00 0.00 C ATOM 568 CZ TYR A 204 -6.653 -9.620 -36.428 1.00 0.00 C ATOM 569 OH TYR A 204 -6.447 -8.273 -36.428 1.00 0.00 O ATOM 0 H TYR A 204 -9.521 -13.095 -35.728 1.00 0.00 H new ATOM 0 HA TYR A 204 -8.593 -14.125 -38.130 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -7.332 -14.251 -35.348 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -6.460 -14.414 -36.860 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -7.572 -12.181 -38.499 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -6.449 -12.323 -34.342 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -7.251 -9.718 -38.506 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -6.088 -9.864 -34.354 1.00 0.00 H new ATOM 0 HH TYR A 204 -7.044 -7.851 -37.080 1.00 0.00 H new ATOM 579 N VAL A 205 -9.193 -16.574 -36.018 1.00 0.00 N ATOM 580 CA VAL A 205 -9.316 -18.049 -35.948 1.00 0.00 C ATOM 581 C VAL A 205 -10.606 -18.592 -36.586 1.00 0.00 C ATOM 582 O VAL A 205 -10.718 -19.800 -36.804 1.00 0.00 O ATOM 583 CB VAL A 205 -9.174 -18.591 -34.508 1.00 0.00 C ATOM 584 CG1 VAL A 205 -7.879 -18.101 -33.846 1.00 0.00 C ATOM 585 CG2 VAL A 205 -10.368 -18.262 -33.602 1.00 0.00 C ATOM 0 H VAL A 205 -9.541 -16.090 -35.191 1.00 0.00 H new ATOM 0 HA VAL A 205 -8.479 -18.417 -36.541 1.00 0.00 H new ATOM 0 HB VAL A 205 -9.142 -19.675 -34.618 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -7.813 -18.502 -32.835 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -7.022 -18.441 -34.428 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -7.881 -17.012 -33.805 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -10.195 -18.675 -32.608 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -10.483 -17.180 -33.530 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -11.275 -18.696 -34.023 1.00 0.00 H new ATOM 595 N GLY A 206 -11.583 -17.728 -36.882 1.00 0.00 N ATOM 596 CA GLY A 206 -12.879 -18.106 -37.451 1.00 0.00 C ATOM 597 C GLY A 206 -12.841 -18.430 -38.950 1.00 0.00 C ATOM 598 O GLY A 206 -12.031 -17.890 -39.711 1.00 0.00 O ATOM 0 H GLY A 206 -11.491 -16.724 -36.729 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -13.259 -18.975 -36.913 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -13.586 -17.293 -37.285 1.00 0.00 H new ATOM 602 N LYS A 207 -13.752 -19.308 -39.391 1.00 0.00 N ATOM 603 CA LYS A 207 -13.871 -19.756 -40.796 1.00 0.00 C ATOM 604 C LYS A 207 -14.015 -18.604 -41.797 1.00 0.00 C ATOM 605 O LYS A 207 -13.471 -18.692 -42.897 1.00 0.00 O ATOM 606 CB LYS A 207 -15.026 -20.762 -40.947 1.00 0.00 C ATOM 607 CG LYS A 207 -14.739 -22.083 -40.210 1.00 0.00 C ATOM 608 CD LYS A 207 -15.803 -23.159 -40.471 1.00 0.00 C ATOM 609 CE LYS A 207 -17.175 -22.774 -39.904 1.00 0.00 C ATOM 610 NZ LYS A 207 -18.163 -23.851 -40.124 1.00 0.00 N ATOM 0 H LYS A 207 -14.442 -19.738 -38.775 1.00 0.00 H new ATOM 0 HA LYS A 207 -12.930 -20.249 -41.040 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -15.944 -20.322 -40.558 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.194 -20.966 -42.005 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -13.765 -22.461 -40.519 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -14.681 -21.890 -39.139 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -15.891 -23.327 -41.544 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -15.480 -24.101 -40.027 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -17.087 -22.570 -38.837 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -17.523 -21.855 -40.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -19.082 -23.564 -39.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -18.263 -24.028 -41.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -17.840 -24.720 -39.652 1.00 0.00 H new ATOM 624 N LYS A 208 -14.691 -17.512 -41.417 1.00 0.00 N ATOM 625 CA LYS A 208 -14.859 -16.311 -42.258 1.00 0.00 C ATOM 626 C LYS A 208 -13.507 -15.733 -42.694 1.00 0.00 C ATOM 627 O LYS A 208 -13.296 -15.528 -43.888 1.00 0.00 O ATOM 628 CB LYS A 208 -15.724 -15.276 -41.516 1.00 0.00 C ATOM 629 CG LYS A 208 -16.063 -14.069 -42.409 1.00 0.00 C ATOM 630 CD LYS A 208 -17.052 -13.092 -41.755 1.00 0.00 C ATOM 631 CE LYS A 208 -16.465 -12.414 -40.511 1.00 0.00 C ATOM 632 NZ LYS A 208 -17.413 -11.432 -39.944 1.00 0.00 N ATOM 0 H LYS A 208 -15.144 -17.433 -40.506 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.377 -16.592 -43.175 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -16.646 -15.748 -41.178 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -15.197 -14.933 -40.626 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -15.144 -13.536 -42.653 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -16.483 -14.427 -43.349 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -17.339 -12.330 -42.480 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -17.960 -13.628 -41.479 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -16.225 -13.168 -39.761 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -15.532 -11.915 -40.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -16.991 -10.988 -39.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -17.622 -10.701 -40.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -18.294 -11.915 -39.675 1.00 0.00 H new ATOM 646 N HIS A 209 -12.577 -15.535 -41.753 1.00 0.00 N ATOM 647 CA HIS A 209 -11.225 -15.040 -42.050 1.00 0.00 C ATOM 648 C HIS A 209 -10.454 -16.016 -42.939 1.00 0.00 C ATOM 649 O HIS A 209 -9.854 -15.599 -43.927 1.00 0.00 O ATOM 650 CB HIS A 209 -10.455 -14.769 -40.753 1.00 0.00 C ATOM 651 CG HIS A 209 -9.056 -14.244 -40.986 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.727 -12.927 -41.322 1.00 0.00 N ATOM 653 CD2 HIS A 209 -7.910 -14.988 -40.946 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.395 -12.912 -41.491 1.00 0.00 C ATOM 655 NE2 HIS A 209 -6.877 -14.134 -41.269 1.00 0.00 N ATOM 0 H HIS A 209 -12.739 -15.713 -40.762 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.327 -14.103 -42.598 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -11.011 -14.049 -40.153 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.398 -15.690 -40.173 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -7.830 -16.038 -40.708 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.820 -12.041 -41.767 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -5.890 -14.385 -41.329 1.00 0.00 H new