USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 -147:sc= 0.439 USER MOD Set 1.2: A 190 CYS SG : rot -170:sc= 0.526 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.668 K(o=0.27,f=-1.3) USER MOD Set 1.4: A 209 HIS : no HD1:sc= -0.0275 K(o=0.27,f=-0.52) 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= -0.0673 X(o=-0.067,f=-0.067) USER MOD Single : A 199 MET CE :methyl -176:sc= 0 (180deg=-0.03) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 202 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.16) USER MOD Single : A 204 TYR OH : rot 60:sc= 0.00463 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0106) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -11.075 -4.023 -24.291 1.00 0.00 N ATOM 233 CA ASP A 182 -11.622 -3.836 -25.643 1.00 0.00 C ATOM 234 C ASP A 182 -10.846 -2.847 -26.550 1.00 0.00 C ATOM 235 O ASP A 182 -11.376 -1.791 -26.914 1.00 0.00 O ATOM 236 CB ASP A 182 -13.121 -3.497 -25.494 1.00 0.00 C ATOM 237 CG ASP A 182 -13.428 -2.125 -24.863 1.00 0.00 C ATOM 238 OD1 ASP A 182 -12.799 -1.781 -23.832 1.00 0.00 O ATOM 239 OD2 ASP A 182 -14.329 -1.425 -25.385 1.00 0.00 O ATOM 0 HA ASP A 182 -11.497 -4.769 -26.193 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -13.585 -3.537 -26.480 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -13.593 -4.271 -24.888 1.00 0.00 H new ATOM 244 N PRO A 183 -9.596 -3.163 -26.944 1.00 0.00 N ATOM 245 CA PRO A 183 -8.815 -2.329 -27.858 1.00 0.00 C ATOM 246 C PRO A 183 -9.329 -2.457 -29.306 1.00 0.00 C ATOM 247 O PRO A 183 -9.996 -3.431 -29.669 1.00 0.00 O ATOM 248 CB PRO A 183 -7.381 -2.857 -27.738 1.00 0.00 C ATOM 249 CG PRO A 183 -7.584 -4.347 -27.466 1.00 0.00 C ATOM 250 CD PRO A 183 -8.849 -4.370 -26.608 1.00 0.00 C ATOM 0 HA PRO A 183 -8.888 -1.271 -27.607 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -6.811 -2.688 -28.652 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -6.838 -2.369 -26.928 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -7.712 -4.912 -28.389 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -6.733 -4.781 -26.942 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -9.441 -5.262 -26.812 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -8.599 -4.389 -25.547 1.00 0.00 H new ATOM 258 N ASP A 184 -8.984 -1.493 -30.162 1.00 0.00 N ATOM 259 CA ASP A 184 -9.320 -1.541 -31.592 1.00 0.00 C ATOM 260 C ASP A 184 -8.429 -2.564 -32.331 1.00 0.00 C ATOM 261 O ASP A 184 -7.230 -2.663 -32.051 1.00 0.00 O ATOM 262 CB ASP A 184 -9.201 -0.143 -32.220 1.00 0.00 C ATOM 263 CG ASP A 184 -7.759 0.381 -32.287 1.00 0.00 C ATOM 264 OD1 ASP A 184 -7.239 0.802 -31.226 1.00 0.00 O ATOM 265 OD2 ASP A 184 -7.185 0.382 -33.403 1.00 0.00 O ATOM 0 H ASP A 184 -8.466 -0.659 -29.888 1.00 0.00 H new ATOM 0 HA ASP A 184 -10.355 -1.869 -31.693 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -9.616 -0.170 -33.228 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -9.807 0.557 -31.645 1.00 0.00 H new ATOM 270 N LYS A 185 -9.000 -3.315 -33.282 1.00 0.00 N ATOM 271 CA LYS A 185 -8.319 -4.343 -34.088 1.00 0.00 C ATOM 272 C LYS A 185 -8.781 -4.282 -35.549 1.00 0.00 C ATOM 273 O LYS A 185 -9.829 -3.705 -35.842 1.00 0.00 O ATOM 274 CB LYS A 185 -8.607 -5.727 -33.474 1.00 0.00 C ATOM 275 CG LYS A 185 -7.976 -6.001 -32.098 1.00 0.00 C ATOM 276 CD LYS A 185 -6.442 -6.051 -32.132 1.00 0.00 C ATOM 277 CE LYS A 185 -5.897 -6.372 -30.737 1.00 0.00 C ATOM 278 NZ LYS A 185 -4.421 -6.440 -30.744 1.00 0.00 N ATOM 0 H LYS A 185 -9.987 -3.221 -33.522 1.00 0.00 H new ATOM 0 HA LYS A 185 -7.244 -4.162 -34.080 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -9.687 -5.845 -33.386 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -8.258 -6.490 -34.170 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.292 -5.225 -31.400 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -8.355 -6.948 -31.714 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.110 -6.807 -32.844 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -6.046 -5.095 -32.475 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.225 -5.609 -30.031 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.306 -7.322 -30.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.079 -6.659 -29.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.111 -7.184 -31.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.033 -5.525 -31.050 1.00 0.00 H new ATOM 292 N PHE A 186 -8.009 -4.870 -36.465 1.00 0.00 N ATOM 293 CA PHE A 186 -8.287 -4.845 -37.908 1.00 0.00 C ATOM 294 C PHE A 186 -7.805 -6.109 -38.647 1.00 0.00 C ATOM 295 O PHE A 186 -6.734 -6.648 -38.350 1.00 0.00 O ATOM 296 CB PHE A 186 -7.611 -3.589 -38.493 1.00 0.00 C ATOM 297 CG PHE A 186 -7.679 -3.454 -40.005 1.00 0.00 C ATOM 298 CD1 PHE A 186 -8.885 -3.085 -40.628 1.00 0.00 C ATOM 299 CD2 PHE A 186 -6.539 -3.710 -40.793 1.00 0.00 C ATOM 300 CE1 PHE A 186 -8.968 -3.014 -42.030 1.00 0.00 C ATOM 301 CE2 PHE A 186 -6.611 -3.600 -42.194 1.00 0.00 C ATOM 302 CZ PHE A 186 -7.827 -3.263 -42.813 1.00 0.00 C ATOM 0 H PHE A 186 -7.161 -5.384 -36.225 1.00 0.00 H new ATOM 0 HA PHE A 186 -9.368 -4.819 -38.049 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -8.072 -2.708 -38.046 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -6.563 -3.588 -38.192 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -9.752 -2.855 -40.026 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -5.609 -3.991 -40.321 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -9.907 -2.769 -42.505 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -5.731 -3.775 -42.795 1.00 0.00 H new ATOM 0 HZ PHE A 186 -7.885 -3.195 -43.889 1.00 0.00 H new ATOM 312 N CYS A 187 -8.584 -6.528 -39.648 1.00 0.00 N ATOM 313 CA CYS A 187 -8.338 -7.647 -40.555 1.00 0.00 C ATOM 314 C CYS A 187 -8.059 -7.093 -41.964 1.00 0.00 C ATOM 315 O CYS A 187 -8.934 -6.502 -42.606 1.00 0.00 O ATOM 316 CB CYS A 187 -9.563 -8.576 -40.549 1.00 0.00 C ATOM 317 SG CYS A 187 -9.298 -9.997 -41.655 1.00 0.00 S ATOM 0 H CYS A 187 -9.465 -6.059 -39.859 1.00 0.00 H new ATOM 0 HA CYS A 187 -7.471 -8.224 -40.233 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -9.753 -8.928 -39.535 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.447 -8.022 -40.865 1.00 0.00 H new ATOM 0 HG CYS A 187 -10.430 -10.349 -42.188 1.00 0.00 H new ATOM 322 N SER A 188 -6.821 -7.261 -42.438 1.00 0.00 N ATOM 323 CA SER A 188 -6.388 -6.786 -43.761 1.00 0.00 C ATOM 324 C SER A 188 -6.939 -7.638 -44.916 1.00 0.00 C ATOM 325 O SER A 188 -7.146 -7.130 -46.022 1.00 0.00 O ATOM 326 CB SER A 188 -4.855 -6.753 -43.803 1.00 0.00 C ATOM 327 OG SER A 188 -4.387 -6.032 -44.931 1.00 0.00 O ATOM 0 H SER A 188 -6.084 -7.733 -41.913 1.00 0.00 H new ATOM 0 HA SER A 188 -6.794 -5.784 -43.902 1.00 0.00 H new ATOM 0 HB2 SER A 188 -4.474 -6.294 -42.891 1.00 0.00 H new ATOM 0 HB3 SER A 188 -4.468 -7.771 -43.833 1.00 0.00 H new ATOM 0 HG SER A 188 -3.407 -6.026 -44.932 1.00 0.00 H new ATOM 333 N LEU A 189 -7.218 -8.924 -44.669 1.00 0.00 N ATOM 334 CA LEU A 189 -7.763 -9.856 -45.661 1.00 0.00 C ATOM 335 C LEU A 189 -9.219 -9.491 -46.006 1.00 0.00 C ATOM 336 O LEU A 189 -9.560 -9.360 -47.186 1.00 0.00 O ATOM 337 CB LEU A 189 -7.684 -11.304 -45.129 1.00 0.00 C ATOM 338 CG LEU A 189 -6.302 -11.987 -45.068 1.00 0.00 C ATOM 339 CD1 LEU A 189 -5.693 -12.185 -46.458 1.00 0.00 C ATOM 340 CD2 LEU A 189 -5.269 -11.273 -44.194 1.00 0.00 C ATOM 0 H LEU A 189 -7.068 -9.353 -43.756 1.00 0.00 H new ATOM 0 HA LEU A 189 -7.167 -9.782 -46.570 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.103 -11.312 -44.123 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -8.333 -11.922 -45.750 1.00 0.00 H new ATOM 0 HG LEU A 189 -6.521 -12.949 -44.604 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -4.721 -12.669 -46.364 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -6.353 -12.811 -47.059 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -5.570 -11.217 -46.943 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -4.331 -11.827 -44.214 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.104 -10.265 -44.576 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -5.636 -11.217 -43.169 1.00 0.00 H new ATOM 352 N CYS A 190 -10.064 -9.315 -44.987 1.00 0.00 N ATOM 353 CA CYS A 190 -11.484 -8.984 -45.109 1.00 0.00 C ATOM 354 C CYS A 190 -11.778 -7.468 -45.138 1.00 0.00 C ATOM 355 O CYS A 190 -12.924 -7.075 -45.385 1.00 0.00 O ATOM 356 CB CYS A 190 -12.209 -9.616 -43.906 1.00 0.00 C ATOM 357 SG CYS A 190 -11.956 -11.416 -43.820 1.00 0.00 S ATOM 0 H CYS A 190 -9.765 -9.403 -44.016 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.834 -9.374 -46.065 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.851 -9.156 -42.985 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -13.276 -9.403 -43.974 1.00 0.00 H new ATOM 0 HG CYS A 190 -12.749 -11.923 -42.923 1.00 0.00 H new ATOM 362 N HIS A 191 -10.779 -6.617 -44.852 1.00 0.00 N ATOM 363 CA HIS A 191 -10.919 -5.158 -44.705 1.00 0.00 C ATOM 364 C HIS A 191 -12.028 -4.831 -43.682 1.00 0.00 C ATOM 365 O HIS A 191 -13.003 -4.133 -43.976 1.00 0.00 O ATOM 366 CB HIS A 191 -11.054 -4.481 -46.082 1.00 0.00 C ATOM 367 CG HIS A 191 -10.775 -2.999 -46.042 1.00 0.00 C ATOM 368 ND1 HIS A 191 -9.530 -2.408 -46.157 1.00 0.00 N ATOM 369 CD2 HIS A 191 -11.695 -2.000 -45.878 1.00 0.00 C ATOM 370 CE1 HIS A 191 -9.689 -1.074 -46.063 1.00 0.00 C ATOM 371 NE2 HIS A 191 -10.999 -0.806 -45.892 1.00 0.00 N ATOM 0 H HIS A 191 -9.820 -6.936 -44.712 1.00 0.00 H new ATOM 0 HA HIS A 191 -10.012 -4.725 -44.283 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -10.367 -4.955 -46.783 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -12.062 -4.645 -46.464 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -12.762 -2.121 -45.760 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -8.898 -0.340 -46.116 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -11.408 0.123 -45.790 1.00 0.00 H new ATOM 380 N ALA A 192 -11.884 -5.395 -42.479 1.00 0.00 N ATOM 381 CA ALA A 192 -12.845 -5.326 -41.372 1.00 0.00 C ATOM 382 C ALA A 192 -12.194 -4.799 -40.080 1.00 0.00 C ATOM 383 O ALA A 192 -11.029 -5.086 -39.813 1.00 0.00 O ATOM 384 CB ALA A 192 -13.432 -6.734 -41.170 1.00 0.00 C ATOM 0 H ALA A 192 -11.055 -5.938 -42.238 1.00 0.00 H new ATOM 0 HA ALA A 192 -13.638 -4.620 -41.618 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.152 -6.714 -40.352 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -13.931 -7.055 -42.084 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -12.630 -7.432 -40.931 1.00 0.00 H new ATOM 390 N THR A 193 -12.946 -4.046 -39.271 1.00 0.00 N ATOM 391 CA THR A 193 -12.476 -3.423 -38.012 1.00 0.00 C ATOM 392 C THR A 193 -13.309 -3.910 -36.823 1.00 0.00 C ATOM 393 O THR A 193 -14.515 -4.133 -36.963 1.00 0.00 O ATOM 394 CB THR A 193 -12.551 -1.885 -38.111 1.00 0.00 C ATOM 395 OG1 THR A 193 -11.925 -1.424 -39.292 1.00 0.00 O ATOM 396 CG2 THR A 193 -11.856 -1.158 -36.958 1.00 0.00 C ATOM 0 H THR A 193 -13.925 -3.843 -39.472 1.00 0.00 H new ATOM 0 HA THR A 193 -11.438 -3.717 -37.855 1.00 0.00 H new ATOM 0 HB THR A 193 -13.618 -1.664 -38.091 1.00 0.00 H new ATOM 0 HG1 THR A 193 -11.986 -0.447 -39.334 1.00 0.00 H new ATOM 0 HG21 THR A 193 -11.951 -0.081 -37.097 1.00 0.00 H new ATOM 0 HG22 THR A 193 -12.321 -1.444 -36.015 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.801 -1.430 -36.940 1.00 0.00 H new ATOM 404 N PHE A 194 -12.683 -4.062 -35.650 1.00 0.00 N ATOM 405 CA PHE A 194 -13.314 -4.564 -34.421 1.00 0.00 C ATOM 406 C PHE A 194 -12.963 -3.676 -33.223 1.00 0.00 C ATOM 407 O PHE A 194 -11.905 -3.042 -33.201 1.00 0.00 O ATOM 408 CB PHE A 194 -12.877 -6.023 -34.162 1.00 0.00 C ATOM 409 CG PHE A 194 -12.674 -6.848 -35.420 1.00 0.00 C ATOM 410 CD1 PHE A 194 -13.775 -7.175 -36.233 1.00 0.00 C ATOM 411 CD2 PHE A 194 -11.371 -7.171 -35.847 1.00 0.00 C ATOM 412 CE1 PHE A 194 -13.569 -7.778 -37.485 1.00 0.00 C ATOM 413 CE2 PHE A 194 -11.166 -7.784 -37.092 1.00 0.00 C ATOM 414 CZ PHE A 194 -12.264 -8.072 -37.918 1.00 0.00 C ATOM 0 H PHE A 194 -11.697 -3.833 -35.525 1.00 0.00 H new ATOM 0 HA PHE A 194 -14.396 -4.537 -34.551 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -11.948 -6.016 -33.593 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -13.628 -6.510 -33.540 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -14.778 -6.962 -35.895 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -10.526 -6.946 -35.213 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -14.413 -8.016 -38.115 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -10.166 -8.034 -37.414 1.00 0.00 H new ATOM 0 HZ PHE A 194 -12.106 -8.520 -38.888 1.00 0.00 H new ATOM 424 N ASN A 195 -13.844 -3.637 -32.221 1.00 0.00 N ATOM 425 CA ASN A 195 -13.696 -2.814 -31.011 1.00 0.00 C ATOM 426 C ASN A 195 -14.095 -3.580 -29.729 1.00 0.00 C ATOM 427 O ASN A 195 -14.519 -2.980 -28.743 1.00 0.00 O ATOM 428 CB ASN A 195 -14.490 -1.505 -31.203 1.00 0.00 C ATOM 429 CG ASN A 195 -13.965 -0.646 -32.343 1.00 0.00 C ATOM 430 OD1 ASN A 195 -14.433 -0.709 -33.473 1.00 0.00 O ATOM 431 ND2 ASN A 195 -12.985 0.193 -32.087 1.00 0.00 N ATOM 0 H ASN A 195 -14.702 -4.189 -32.225 1.00 0.00 H new ATOM 0 HA ASN A 195 -12.644 -2.565 -30.869 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -15.536 -1.747 -31.391 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -14.457 -0.929 -30.278 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -12.617 0.789 -32.829 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -12.593 0.248 -31.147 1.00 0.00 H new ATOM 438 N ASP A 196 -13.963 -4.910 -29.736 1.00 0.00 N ATOM 439 CA ASP A 196 -14.241 -5.820 -28.615 1.00 0.00 C ATOM 440 C ASP A 196 -13.309 -7.049 -28.698 1.00 0.00 C ATOM 441 O ASP A 196 -12.939 -7.453 -29.807 1.00 0.00 O ATOM 442 CB ASP A 196 -15.717 -6.254 -28.631 1.00 0.00 C ATOM 443 CG ASP A 196 -16.656 -5.172 -28.088 1.00 0.00 C ATOM 444 OD1 ASP A 196 -16.620 -4.940 -26.856 1.00 0.00 O ATOM 445 OD2 ASP A 196 -17.431 -4.604 -28.894 1.00 0.00 O ATOM 0 H ASP A 196 -13.643 -5.409 -30.566 1.00 0.00 H new ATOM 0 HA ASP A 196 -14.051 -5.299 -27.677 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -16.007 -6.503 -29.652 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -15.832 -7.161 -28.037 1.00 0.00 H new ATOM 450 N PRO A 197 -12.922 -7.662 -27.559 1.00 0.00 N ATOM 451 CA PRO A 197 -11.980 -8.784 -27.551 1.00 0.00 C ATOM 452 C PRO A 197 -12.533 -10.032 -28.238 1.00 0.00 C ATOM 453 O PRO A 197 -11.877 -10.648 -29.079 1.00 0.00 O ATOM 454 CB PRO A 197 -11.695 -9.083 -26.070 1.00 0.00 C ATOM 455 CG PRO A 197 -12.856 -8.448 -25.305 1.00 0.00 C ATOM 456 CD PRO A 197 -13.317 -7.305 -26.202 1.00 0.00 C ATOM 0 HA PRO A 197 -11.082 -8.515 -28.108 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -11.643 -10.156 -25.887 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -10.740 -8.660 -25.759 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -13.658 -9.166 -25.131 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -12.537 -8.084 -24.328 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -14.396 -7.170 -26.135 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -12.858 -6.364 -25.899 1.00 0.00 H new ATOM 464 N VAL A 198 -13.760 -10.406 -27.871 1.00 0.00 N ATOM 465 CA VAL A 198 -14.444 -11.593 -28.393 1.00 0.00 C ATOM 466 C VAL A 198 -14.828 -11.393 -29.859 1.00 0.00 C ATOM 467 O VAL A 198 -14.710 -12.330 -30.639 1.00 0.00 O ATOM 468 CB VAL A 198 -15.636 -11.957 -27.488 1.00 0.00 C ATOM 469 CG1 VAL A 198 -16.405 -13.185 -27.990 1.00 0.00 C ATOM 470 CG2 VAL A 198 -15.125 -12.268 -26.069 1.00 0.00 C ATOM 0 H VAL A 198 -14.316 -9.885 -27.192 1.00 0.00 H new ATOM 0 HA VAL A 198 -13.767 -12.447 -28.374 1.00 0.00 H new ATOM 0 HB VAL A 198 -16.311 -11.101 -27.495 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -17.234 -13.396 -27.315 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -16.792 -12.988 -28.990 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -15.736 -14.045 -28.023 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -15.967 -12.526 -25.427 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -14.429 -13.106 -26.108 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -14.616 -11.393 -25.666 1.00 0.00 H new ATOM 480 N MET A 199 -15.200 -10.175 -30.274 1.00 0.00 N ATOM 481 CA MET A 199 -15.489 -9.855 -31.681 1.00 0.00 C ATOM 482 C MET A 199 -14.250 -10.093 -32.557 1.00 0.00 C ATOM 483 O MET A 199 -14.343 -10.772 -33.581 1.00 0.00 O ATOM 484 CB MET A 199 -15.957 -8.394 -31.776 1.00 0.00 C ATOM 485 CG MET A 199 -16.370 -7.964 -33.189 1.00 0.00 C ATOM 486 SD MET A 199 -16.666 -6.180 -33.368 1.00 0.00 S ATOM 487 CE MET A 199 -18.144 -5.968 -32.337 1.00 0.00 C ATOM 0 H MET A 199 -15.310 -9.381 -29.643 1.00 0.00 H new ATOM 0 HA MET A 199 -16.280 -10.509 -32.048 1.00 0.00 H new ATOM 0 HB2 MET A 199 -16.801 -8.249 -31.101 1.00 0.00 H new ATOM 0 HB3 MET A 199 -15.155 -7.743 -31.428 1.00 0.00 H new ATOM 0 HG2 MET A 199 -15.591 -8.264 -33.890 1.00 0.00 H new ATOM 0 HG3 MET A 199 -17.276 -8.501 -33.470 1.00 0.00 H new ATOM 0 HE1 MET A 199 -18.489 -4.936 -32.404 1.00 0.00 H new ATOM 0 HE2 MET A 199 -18.930 -6.637 -32.686 1.00 0.00 H new ATOM 0 HE3 MET A 199 -17.901 -6.203 -31.301 1.00 0.00 H new ATOM 497 N ALA A 200 -13.086 -9.588 -32.130 1.00 0.00 N ATOM 498 CA ALA A 200 -11.816 -9.809 -32.819 1.00 0.00 C ATOM 499 C ALA A 200 -11.491 -11.310 -32.902 1.00 0.00 C ATOM 500 O ALA A 200 -11.266 -11.846 -33.988 1.00 0.00 O ATOM 501 CB ALA A 200 -10.706 -9.063 -32.066 1.00 0.00 C ATOM 0 H ALA A 200 -13.002 -9.012 -31.292 1.00 0.00 H new ATOM 0 HA ALA A 200 -11.890 -9.429 -33.838 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -9.753 -9.221 -32.572 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -10.933 -7.997 -32.045 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -10.642 -9.440 -31.045 1.00 0.00 H new ATOM 507 N GLN A 201 -11.498 -11.993 -31.751 1.00 0.00 N ATOM 508 CA GLN A 201 -11.191 -13.419 -31.658 1.00 0.00 C ATOM 509 C GLN A 201 -12.110 -14.283 -32.542 1.00 0.00 C ATOM 510 O GLN A 201 -11.626 -15.149 -33.270 1.00 0.00 O ATOM 511 CB GLN A 201 -11.253 -13.850 -30.182 1.00 0.00 C ATOM 512 CG GLN A 201 -10.789 -15.302 -29.969 1.00 0.00 C ATOM 513 CD GLN A 201 -10.777 -15.727 -28.499 1.00 0.00 C ATOM 514 OE1 GLN A 201 -11.449 -15.171 -27.638 1.00 0.00 O ATOM 515 NE2 GLN A 201 -10.012 -16.741 -28.147 1.00 0.00 N ATOM 0 H GLN A 201 -11.719 -11.565 -30.852 1.00 0.00 H new ATOM 0 HA GLN A 201 -10.183 -13.579 -32.041 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -10.631 -13.183 -29.586 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -12.275 -13.742 -29.819 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -11.444 -15.971 -30.527 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -9.787 -15.420 -30.382 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -9.444 -17.219 -28.847 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -9.988 -17.048 -27.175 1.00 0.00 H new ATOM 524 N GLN A 202 -13.426 -14.035 -32.507 1.00 0.00 N ATOM 525 CA GLN A 202 -14.425 -14.749 -33.307 1.00 0.00 C ATOM 526 C GLN A 202 -14.243 -14.502 -34.809 1.00 0.00 C ATOM 527 O GLN A 202 -14.350 -15.448 -35.592 1.00 0.00 O ATOM 528 CB GLN A 202 -15.846 -14.349 -32.868 1.00 0.00 C ATOM 529 CG GLN A 202 -16.254 -14.994 -31.530 1.00 0.00 C ATOM 530 CD GLN A 202 -16.407 -16.514 -31.620 1.00 0.00 C ATOM 531 OE1 GLN A 202 -17.131 -17.052 -32.448 1.00 0.00 O ATOM 532 NE2 GLN A 202 -15.733 -17.271 -30.778 1.00 0.00 N ATOM 0 H GLN A 202 -13.833 -13.316 -31.908 1.00 0.00 H new ATOM 0 HA GLN A 202 -14.281 -15.815 -33.132 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -15.903 -13.264 -32.777 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -16.557 -14.642 -33.640 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -15.506 -14.754 -30.774 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -17.196 -14.559 -31.196 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -15.125 -16.842 -30.081 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -15.820 -18.286 -30.823 1.00 0.00 H new ATOM 541 N HIS A 203 -13.931 -13.267 -35.224 1.00 0.00 N ATOM 542 CA HIS A 203 -13.698 -12.962 -36.638 1.00 0.00 C ATOM 543 C HIS A 203 -12.572 -13.836 -37.212 1.00 0.00 C ATOM 544 O HIS A 203 -12.765 -14.497 -38.230 1.00 0.00 O ATOM 545 CB HIS A 203 -13.390 -11.469 -36.846 1.00 0.00 C ATOM 546 CG HIS A 203 -13.276 -11.130 -38.314 1.00 0.00 C ATOM 547 ND1 HIS A 203 -14.301 -10.704 -39.132 1.00 0.00 N ATOM 548 CD2 HIS A 203 -12.172 -11.295 -39.113 1.00 0.00 C ATOM 549 CE1 HIS A 203 -13.834 -10.646 -40.393 1.00 0.00 C ATOM 550 NE2 HIS A 203 -12.545 -11.022 -40.433 1.00 0.00 N ATOM 0 H HIS A 203 -13.835 -12.466 -34.600 1.00 0.00 H new ATOM 0 HA HIS A 203 -14.616 -13.191 -37.179 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -14.177 -10.867 -36.392 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -12.460 -11.213 -36.338 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -11.186 -11.585 -38.780 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -14.414 -10.340 -41.251 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -11.955 -11.094 -41.262 1.00 0.00 H new ATOM 558 N TYR A 204 -11.417 -13.886 -36.541 1.00 0.00 N ATOM 559 CA TYR A 204 -10.244 -14.654 -36.978 1.00 0.00 C ATOM 560 C TYR A 204 -10.418 -16.189 -37.044 1.00 0.00 C ATOM 561 O TYR A 204 -9.507 -16.871 -37.520 1.00 0.00 O ATOM 562 CB TYR A 204 -9.036 -14.273 -36.102 1.00 0.00 C ATOM 563 CG TYR A 204 -8.706 -12.786 -36.045 1.00 0.00 C ATOM 564 CD1 TYR A 204 -8.771 -11.992 -37.209 1.00 0.00 C ATOM 565 CD2 TYR A 204 -8.326 -12.195 -34.821 1.00 0.00 C ATOM 566 CE1 TYR A 204 -8.506 -10.613 -37.142 1.00 0.00 C ATOM 567 CE2 TYR A 204 -8.036 -10.818 -34.756 1.00 0.00 C ATOM 568 CZ TYR A 204 -8.136 -10.020 -35.916 1.00 0.00 C ATOM 569 OH TYR A 204 -7.864 -8.688 -35.856 1.00 0.00 O ATOM 0 H TYR A 204 -11.267 -13.386 -35.665 1.00 0.00 H new ATOM 0 HA TYR A 204 -10.084 -14.373 -38.019 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -9.221 -14.625 -35.087 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -8.160 -14.807 -36.470 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -9.025 -12.445 -38.156 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -8.257 -12.801 -33.930 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.586 -10.006 -38.031 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -7.737 -10.373 -33.819 1.00 0.00 H new ATOM 0 HH TYR A 204 -8.656 -8.180 -36.128 1.00 0.00 H new ATOM 579 N VAL A 205 -11.555 -16.751 -36.602 1.00 0.00 N ATOM 580 CA VAL A 205 -11.830 -18.208 -36.631 1.00 0.00 C ATOM 581 C VAL A 205 -13.147 -18.598 -37.319 1.00 0.00 C ATOM 582 O VAL A 205 -13.369 -19.785 -37.570 1.00 0.00 O ATOM 583 CB VAL A 205 -11.745 -18.847 -35.227 1.00 0.00 C ATOM 584 CG1 VAL A 205 -10.378 -18.609 -34.573 1.00 0.00 C ATOM 585 CG2 VAL A 205 -12.842 -18.358 -34.274 1.00 0.00 C ATOM 0 H VAL A 205 -12.322 -16.205 -36.209 1.00 0.00 H new ATOM 0 HA VAL A 205 -11.032 -18.615 -37.252 1.00 0.00 H new ATOM 0 HB VAL A 205 -11.890 -19.914 -35.394 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -10.360 -19.074 -33.588 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -9.596 -19.046 -35.195 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -10.205 -17.538 -34.471 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -12.726 -18.845 -33.306 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -12.761 -17.278 -34.150 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -13.820 -18.603 -34.688 1.00 0.00 H new ATOM 595 N GLY A 206 -14.018 -17.638 -37.652 1.00 0.00 N ATOM 596 CA GLY A 206 -15.291 -17.897 -38.336 1.00 0.00 C ATOM 597 C GLY A 206 -15.101 -18.304 -39.802 1.00 0.00 C ATOM 598 O GLY A 206 -14.195 -17.811 -40.480 1.00 0.00 O ATOM 0 H GLY A 206 -13.858 -16.651 -37.453 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -15.827 -18.687 -37.810 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -15.913 -17.003 -38.289 1.00 0.00 H new ATOM 602 N LYS A 207 -15.957 -19.197 -40.320 1.00 0.00 N ATOM 603 CA LYS A 207 -15.877 -19.716 -41.704 1.00 0.00 C ATOM 604 C LYS A 207 -15.818 -18.622 -42.779 1.00 0.00 C ATOM 605 O LYS A 207 -15.070 -18.762 -43.746 1.00 0.00 O ATOM 606 CB LYS A 207 -17.018 -20.723 -41.938 1.00 0.00 C ATOM 607 CG LYS A 207 -16.873 -21.467 -43.278 1.00 0.00 C ATOM 608 CD LYS A 207 -17.797 -22.692 -43.388 1.00 0.00 C ATOM 609 CE LYS A 207 -19.291 -22.378 -43.237 1.00 0.00 C ATOM 610 NZ LYS A 207 -19.789 -21.518 -44.332 1.00 0.00 N ATOM 0 H LYS A 207 -16.735 -19.587 -39.788 1.00 0.00 H new ATOM 0 HA LYS A 207 -14.923 -20.232 -41.808 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -17.034 -21.446 -41.123 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -17.973 -20.198 -41.918 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -17.092 -20.779 -44.095 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -15.838 -21.787 -43.399 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -17.635 -23.168 -44.355 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -17.512 -23.416 -42.625 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -19.857 -23.309 -43.221 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -19.463 -21.884 -42.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -20.802 -21.330 -44.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -19.267 -20.619 -44.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -19.649 -22.000 -45.243 1.00 0.00 H new ATOM 624 N LYS A 208 -16.541 -17.508 -42.600 1.00 0.00 N ATOM 625 CA LYS A 208 -16.508 -16.364 -43.534 1.00 0.00 C ATOM 626 C LYS A 208 -15.105 -15.750 -43.674 1.00 0.00 C ATOM 627 O LYS A 208 -14.706 -15.404 -44.785 1.00 0.00 O ATOM 628 CB LYS A 208 -17.596 -15.335 -43.179 1.00 0.00 C ATOM 629 CG LYS A 208 -17.376 -14.571 -41.863 1.00 0.00 C ATOM 630 CD LYS A 208 -18.605 -13.701 -41.551 1.00 0.00 C ATOM 631 CE LYS A 208 -18.421 -12.854 -40.288 1.00 0.00 C ATOM 632 NZ LYS A 208 -17.441 -11.767 -40.495 1.00 0.00 N ATOM 0 H LYS A 208 -17.166 -17.370 -41.806 1.00 0.00 H new ATOM 0 HA LYS A 208 -16.744 -16.742 -44.529 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -17.668 -14.612 -43.992 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -18.555 -15.850 -43.125 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -17.201 -15.274 -41.049 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -16.487 -13.945 -41.940 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -18.806 -13.045 -42.398 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -19.478 -14.342 -41.430 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -19.380 -12.428 -39.993 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -18.090 -13.491 -39.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -17.394 -11.175 -39.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -16.504 -12.176 -40.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -17.735 -11.184 -41.304 1.00 0.00 H new ATOM 646 N HIS A 209 -14.324 -15.694 -42.588 1.00 0.00 N ATOM 647 CA HIS A 209 -12.928 -15.233 -42.631 1.00 0.00 C ATOM 648 C HIS A 209 -12.064 -16.223 -43.411 1.00 0.00 C ATOM 649 O HIS A 209 -11.288 -15.801 -44.261 1.00 0.00 O ATOM 650 CB HIS A 209 -12.373 -15.012 -41.219 1.00 0.00 C ATOM 651 CG HIS A 209 -10.902 -14.652 -41.193 1.00 0.00 C ATOM 652 ND1 HIS A 209 -10.365 -13.377 -41.407 1.00 0.00 N ATOM 653 CD2 HIS A 209 -9.874 -15.535 -41.010 1.00 0.00 C ATOM 654 CE1 HIS A 209 -9.031 -13.527 -41.365 1.00 0.00 C ATOM 655 NE2 HIS A 209 -8.707 -14.811 -41.128 1.00 0.00 N ATOM 0 H HIS A 209 -14.639 -15.966 -41.657 1.00 0.00 H new ATOM 0 HA HIS A 209 -12.902 -14.273 -43.147 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -12.941 -14.218 -40.735 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -12.527 -15.917 -40.632 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -9.960 -16.593 -40.812 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -8.318 -12.728 -41.502 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -7.761 -15.184 -41.049 1.00 0.00 H new