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 -133:sc= 0.732 USER MOD Set 1.2: A 190 CYS SG : rot 165:sc= 0.721 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -0.962 X(o=0.49,f=0.48) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 X(o=0.49,f=-0.0037) 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=-0.0024) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= -0.0722 X(o=-0.072,f=-0.1) USER MOD Single : A 202 GLN : amide:sc= -0.0867 X(o=-0.087,f=-0.097) USER MOD Single : A 204 TYR OH : rot -6:sc= 0.34 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ -140:sc= -0.0182 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -10.288 0.560 -26.554 1.00 0.00 N ATOM 233 CA ASP A 182 -11.241 -0.247 -27.336 1.00 0.00 C ATOM 234 C ASP A 182 -11.943 0.492 -28.507 1.00 0.00 C ATOM 235 O ASP A 182 -13.176 0.567 -28.542 1.00 0.00 O ATOM 236 CB ASP A 182 -12.230 -0.895 -26.339 1.00 0.00 C ATOM 237 CG ASP A 182 -13.209 0.083 -25.661 1.00 0.00 C ATOM 238 OD1 ASP A 182 -12.772 1.186 -25.250 1.00 0.00 O ATOM 239 OD2 ASP A 182 -14.398 -0.289 -25.509 1.00 0.00 O ATOM 0 HA ASP A 182 -10.678 -1.013 -27.869 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -12.807 -1.655 -26.866 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -11.658 -1.407 -25.565 1.00 0.00 H new ATOM 244 N PRO A 183 -11.196 1.047 -29.484 1.00 0.00 N ATOM 245 CA PRO A 183 -11.769 1.720 -30.651 1.00 0.00 C ATOM 246 C PRO A 183 -12.312 0.707 -31.677 1.00 0.00 C ATOM 247 O PRO A 183 -12.003 -0.487 -31.631 1.00 0.00 O ATOM 248 CB PRO A 183 -10.602 2.518 -31.244 1.00 0.00 C ATOM 249 CG PRO A 183 -9.400 1.620 -30.956 1.00 0.00 C ATOM 250 CD PRO A 183 -9.743 1.033 -29.588 1.00 0.00 C ATOM 0 HA PRO A 183 -12.615 2.351 -30.381 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -10.731 2.691 -32.312 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -10.499 3.496 -30.773 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -9.283 0.844 -31.712 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -8.468 2.185 -30.933 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -9.357 0.018 -29.494 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -9.291 1.621 -28.789 1.00 0.00 H new ATOM 258 N ASP A 184 -13.087 1.190 -32.652 1.00 0.00 N ATOM 259 CA ASP A 184 -13.578 0.361 -33.759 1.00 0.00 C ATOM 260 C ASP A 184 -12.416 0.027 -34.722 1.00 0.00 C ATOM 261 O ASP A 184 -11.637 0.912 -35.095 1.00 0.00 O ATOM 262 CB ASP A 184 -14.711 1.098 -34.491 1.00 0.00 C ATOM 263 CG ASP A 184 -15.349 0.231 -35.585 1.00 0.00 C ATOM 264 OD1 ASP A 184 -14.839 0.267 -36.730 1.00 0.00 O ATOM 265 OD2 ASP A 184 -16.350 -0.461 -35.283 1.00 0.00 O ATOM 0 H ASP A 184 -13.391 2.162 -32.697 1.00 0.00 H new ATOM 0 HA ASP A 184 -13.973 -0.577 -33.368 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -15.475 1.394 -33.772 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -14.320 2.013 -34.936 1.00 0.00 H new ATOM 270 N LYS A 185 -12.307 -1.239 -35.139 1.00 0.00 N ATOM 271 CA LYS A 185 -11.285 -1.759 -36.060 1.00 0.00 C ATOM 272 C LYS A 185 -11.941 -2.641 -37.127 1.00 0.00 C ATOM 273 O LYS A 185 -13.067 -3.107 -36.947 1.00 0.00 O ATOM 274 CB LYS A 185 -10.223 -2.535 -35.257 1.00 0.00 C ATOM 275 CG LYS A 185 -9.322 -1.683 -34.347 1.00 0.00 C ATOM 276 CD LYS A 185 -8.395 -0.744 -35.133 1.00 0.00 C ATOM 277 CE LYS A 185 -7.450 -0.014 -34.175 1.00 0.00 C ATOM 278 NZ LYS A 185 -6.529 0.878 -34.911 1.00 0.00 N ATOM 0 H LYS A 185 -12.956 -1.963 -34.831 1.00 0.00 H new ATOM 0 HA LYS A 185 -10.791 -0.933 -36.573 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -10.730 -3.278 -34.642 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -9.590 -3.079 -35.958 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -9.946 -1.092 -33.677 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -8.719 -2.342 -33.722 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.818 -1.315 -35.860 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.987 -0.021 -35.693 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.031 0.568 -33.460 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.876 -0.741 -33.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -5.900 1.360 -34.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.959 0.317 -35.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -7.079 1.586 -35.438 1.00 0.00 H new ATOM 292 N PHE A 186 -11.245 -2.866 -38.240 1.00 0.00 N ATOM 293 CA PHE A 186 -11.763 -3.617 -39.390 1.00 0.00 C ATOM 294 C PHE A 186 -10.666 -4.374 -40.162 1.00 0.00 C ATOM 295 O PHE A 186 -9.490 -3.997 -40.124 1.00 0.00 O ATOM 296 CB PHE A 186 -12.476 -2.598 -40.305 1.00 0.00 C ATOM 297 CG PHE A 186 -13.088 -3.148 -41.583 1.00 0.00 C ATOM 298 CD1 PHE A 186 -14.187 -4.023 -41.516 1.00 0.00 C ATOM 299 CD2 PHE A 186 -12.571 -2.780 -42.841 1.00 0.00 C ATOM 300 CE1 PHE A 186 -14.736 -4.570 -42.689 1.00 0.00 C ATOM 301 CE2 PHE A 186 -13.150 -3.291 -44.018 1.00 0.00 C ATOM 302 CZ PHE A 186 -14.222 -4.197 -43.943 1.00 0.00 C ATOM 0 H PHE A 186 -10.292 -2.528 -38.374 1.00 0.00 H new ATOM 0 HA PHE A 186 -12.448 -4.389 -39.038 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -13.265 -2.115 -39.729 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -11.760 -1.822 -40.576 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -14.612 -4.277 -40.556 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -11.730 -2.105 -42.902 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -15.551 -5.276 -42.627 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -12.769 -2.986 -44.982 1.00 0.00 H new ATOM 0 HZ PHE A 186 -14.650 -4.606 -44.847 1.00 0.00 H new ATOM 312 N CYS A 187 -11.074 -5.419 -40.886 1.00 0.00 N ATOM 313 CA CYS A 187 -10.258 -6.253 -41.765 1.00 0.00 C ATOM 314 C CYS A 187 -10.969 -6.349 -43.129 1.00 0.00 C ATOM 315 O CYS A 187 -12.049 -6.940 -43.253 1.00 0.00 O ATOM 316 CB CYS A 187 -10.036 -7.627 -41.114 1.00 0.00 C ATOM 317 SG CYS A 187 -8.848 -8.592 -42.099 1.00 0.00 S ATOM 0 H CYS A 187 -12.047 -5.723 -40.871 1.00 0.00 H new ATOM 0 HA CYS A 187 -9.271 -5.818 -41.923 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -9.663 -7.502 -40.098 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.983 -8.163 -41.042 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.304 -9.797 -42.270 1.00 0.00 H new ATOM 322 N SER A 188 -10.391 -5.709 -44.150 1.00 0.00 N ATOM 323 CA SER A 188 -10.955 -5.623 -45.504 1.00 0.00 C ATOM 324 C SER A 188 -10.877 -6.913 -46.329 1.00 0.00 C ATOM 325 O SER A 188 -11.659 -7.070 -47.270 1.00 0.00 O ATOM 326 CB SER A 188 -10.299 -4.469 -46.272 1.00 0.00 C ATOM 327 OG SER A 188 -8.886 -4.603 -46.291 1.00 0.00 O ATOM 0 H SER A 188 -9.498 -5.225 -44.058 1.00 0.00 H new ATOM 0 HA SER A 188 -12.020 -5.441 -45.359 1.00 0.00 H new ATOM 0 HB2 SER A 188 -10.679 -4.446 -47.294 1.00 0.00 H new ATOM 0 HB3 SER A 188 -10.571 -3.520 -45.810 1.00 0.00 H new ATOM 0 HG SER A 188 -8.493 -3.855 -46.788 1.00 0.00 H new ATOM 333 N LEU A 189 -9.984 -7.853 -45.993 1.00 0.00 N ATOM 334 CA LEU A 189 -9.875 -9.139 -46.695 1.00 0.00 C ATOM 335 C LEU A 189 -10.930 -10.127 -46.163 1.00 0.00 C ATOM 336 O LEU A 189 -11.585 -10.816 -46.950 1.00 0.00 O ATOM 337 CB LEU A 189 -8.457 -9.729 -46.557 1.00 0.00 C ATOM 338 CG LEU A 189 -7.378 -9.050 -47.426 1.00 0.00 C ATOM 339 CD1 LEU A 189 -6.918 -7.690 -46.895 1.00 0.00 C ATOM 340 CD2 LEU A 189 -6.143 -9.947 -47.509 1.00 0.00 C ATOM 0 H LEU A 189 -9.318 -7.744 -45.228 1.00 0.00 H new ATOM 0 HA LEU A 189 -10.061 -8.966 -47.755 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.154 -9.664 -45.512 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -8.494 -10.788 -46.813 1.00 0.00 H new ATOM 0 HG LEU A 189 -7.843 -8.893 -48.399 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -6.160 -7.277 -47.560 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -7.769 -7.011 -46.849 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.497 -7.812 -45.897 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -5.383 -9.464 -48.124 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.747 -10.115 -46.507 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -6.417 -10.903 -47.955 1.00 0.00 H new ATOM 352 N CYS A 190 -11.102 -10.176 -44.839 1.00 0.00 N ATOM 353 CA CYS A 190 -12.043 -11.036 -44.122 1.00 0.00 C ATOM 354 C CYS A 190 -13.462 -10.440 -43.996 1.00 0.00 C ATOM 355 O CYS A 190 -14.393 -11.159 -43.619 1.00 0.00 O ATOM 356 CB CYS A 190 -11.464 -11.264 -42.714 1.00 0.00 C ATOM 357 SG CYS A 190 -9.819 -12.041 -42.777 1.00 0.00 S ATOM 0 H CYS A 190 -10.560 -9.586 -44.208 1.00 0.00 H new ATOM 0 HA CYS A 190 -12.156 -11.960 -44.688 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.396 -10.310 -42.190 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -12.142 -11.895 -42.140 1.00 0.00 H new ATOM 0 HG CYS A 190 -9.238 -11.921 -41.620 1.00 0.00 H new ATOM 362 N HIS A 191 -13.631 -9.138 -44.277 1.00 0.00 N ATOM 363 CA HIS A 191 -14.887 -8.382 -44.124 1.00 0.00 C ATOM 364 C HIS A 191 -15.444 -8.526 -42.693 1.00 0.00 C ATOM 365 O HIS A 191 -16.606 -8.888 -42.488 1.00 0.00 O ATOM 366 CB HIS A 191 -15.882 -8.748 -45.244 1.00 0.00 C ATOM 367 CG HIS A 191 -15.316 -8.570 -46.633 1.00 0.00 C ATOM 368 ND1 HIS A 191 -14.571 -9.504 -47.330 1.00 0.00 N ATOM 369 CD2 HIS A 191 -15.421 -7.454 -47.417 1.00 0.00 C ATOM 370 CE1 HIS A 191 -14.220 -8.963 -48.512 1.00 0.00 C ATOM 371 NE2 HIS A 191 -14.734 -7.719 -48.587 1.00 0.00 N ATOM 0 H HIS A 191 -12.868 -8.560 -44.630 1.00 0.00 H new ATOM 0 HA HIS A 191 -14.692 -7.317 -44.247 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -16.194 -9.785 -45.117 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.775 -8.131 -45.142 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -15.941 -6.541 -47.169 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -13.625 -9.446 -49.274 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -14.633 -7.080 -49.375 1.00 0.00 H new ATOM 380 N ALA A 192 -14.582 -8.267 -41.704 1.00 0.00 N ATOM 381 CA ALA A 192 -14.848 -8.420 -40.270 1.00 0.00 C ATOM 382 C ALA A 192 -14.538 -7.134 -39.482 1.00 0.00 C ATOM 383 O ALA A 192 -13.575 -6.431 -39.790 1.00 0.00 O ATOM 384 CB ALA A 192 -14.007 -9.602 -39.763 1.00 0.00 C ATOM 0 H ALA A 192 -13.637 -7.930 -41.890 1.00 0.00 H new ATOM 0 HA ALA A 192 -15.909 -8.614 -40.115 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.183 -9.743 -38.696 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.291 -10.507 -40.300 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -12.950 -9.396 -39.933 1.00 0.00 H new ATOM 390 N THR A 193 -15.350 -6.841 -38.461 1.00 0.00 N ATOM 391 CA THR A 193 -15.270 -5.634 -37.608 1.00 0.00 C ATOM 392 C THR A 193 -15.042 -6.018 -36.141 1.00 0.00 C ATOM 393 O THR A 193 -15.535 -7.054 -35.686 1.00 0.00 O ATOM 394 CB THR A 193 -16.574 -4.817 -37.728 1.00 0.00 C ATOM 395 OG1 THR A 193 -16.929 -4.606 -39.082 1.00 0.00 O ATOM 396 CG2 THR A 193 -16.512 -3.435 -37.075 1.00 0.00 C ATOM 0 H THR A 193 -16.115 -7.459 -38.189 1.00 0.00 H new ATOM 0 HA THR A 193 -14.428 -5.032 -37.948 1.00 0.00 H new ATOM 0 HB THR A 193 -17.311 -5.425 -37.203 1.00 0.00 H new ATOM 0 HG1 THR A 193 -17.759 -4.087 -39.125 1.00 0.00 H new ATOM 0 HG21 THR A 193 -17.468 -2.928 -37.205 1.00 0.00 H new ATOM 0 HG22 THR A 193 -16.301 -3.544 -36.011 1.00 0.00 H new ATOM 0 HG23 THR A 193 -15.723 -2.847 -37.543 1.00 0.00 H new ATOM 404 N PHE A 194 -14.313 -5.185 -35.389 1.00 0.00 N ATOM 405 CA PHE A 194 -13.952 -5.420 -33.983 1.00 0.00 C ATOM 406 C PHE A 194 -14.126 -4.138 -33.155 1.00 0.00 C ATOM 407 O PHE A 194 -13.999 -3.034 -33.687 1.00 0.00 O ATOM 408 CB PHE A 194 -12.497 -5.938 -33.900 1.00 0.00 C ATOM 409 CG PHE A 194 -12.051 -6.766 -35.097 1.00 0.00 C ATOM 410 CD1 PHE A 194 -12.513 -8.085 -35.259 1.00 0.00 C ATOM 411 CD2 PHE A 194 -11.285 -6.167 -36.117 1.00 0.00 C ATOM 412 CE1 PHE A 194 -12.253 -8.780 -36.452 1.00 0.00 C ATOM 413 CE2 PHE A 194 -11.020 -6.864 -37.307 1.00 0.00 C ATOM 414 CZ PHE A 194 -11.518 -8.164 -37.479 1.00 0.00 C ATOM 0 H PHE A 194 -13.947 -4.304 -35.750 1.00 0.00 H new ATOM 0 HA PHE A 194 -14.619 -6.175 -33.567 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -11.827 -5.085 -33.795 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -12.390 -6.540 -32.998 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -13.068 -8.564 -34.466 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -10.900 -5.167 -35.983 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -12.618 -9.788 -36.580 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -10.435 -6.401 -38.087 1.00 0.00 H new ATOM 0 HZ PHE A 194 -11.336 -8.693 -38.403 1.00 0.00 H new ATOM 424 N ASN A 195 -14.411 -4.274 -31.857 1.00 0.00 N ATOM 425 CA ASN A 195 -14.635 -3.151 -30.929 1.00 0.00 C ATOM 426 C ASN A 195 -13.978 -3.375 -29.547 1.00 0.00 C ATOM 427 O ASN A 195 -14.418 -2.834 -28.534 1.00 0.00 O ATOM 428 CB ASN A 195 -16.151 -2.857 -30.867 1.00 0.00 C ATOM 429 CG ASN A 195 -16.590 -1.978 -32.026 1.00 0.00 C ATOM 430 OD1 ASN A 195 -16.364 -0.777 -32.033 1.00 0.00 O ATOM 431 ND2 ASN A 195 -17.238 -2.525 -33.030 1.00 0.00 N ATOM 0 H ASN A 195 -14.495 -5.186 -31.408 1.00 0.00 H new ATOM 0 HA ASN A 195 -14.133 -2.261 -31.307 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -16.707 -3.794 -30.888 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -16.390 -2.366 -29.924 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -17.550 -1.948 -33.811 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -17.429 -3.527 -33.028 1.00 0.00 H new ATOM 438 N ASP A 196 -12.901 -4.164 -29.502 1.00 0.00 N ATOM 439 CA ASP A 196 -12.091 -4.453 -28.311 1.00 0.00 C ATOM 440 C ASP A 196 -10.625 -4.694 -28.729 1.00 0.00 C ATOM 441 O ASP A 196 -10.389 -5.210 -29.829 1.00 0.00 O ATOM 442 CB ASP A 196 -12.652 -5.674 -27.561 1.00 0.00 C ATOM 443 CG ASP A 196 -13.868 -5.323 -26.697 1.00 0.00 C ATOM 444 OD1 ASP A 196 -13.666 -4.637 -25.667 1.00 0.00 O ATOM 445 OD2 ASP A 196 -14.989 -5.766 -27.045 1.00 0.00 O ATOM 0 H ASP A 196 -12.552 -4.642 -30.333 1.00 0.00 H new ATOM 0 HA ASP A 196 -12.130 -3.598 -27.636 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -12.932 -6.442 -28.282 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -11.872 -6.099 -26.929 1.00 0.00 H new ATOM 450 N PRO A 197 -9.631 -4.348 -27.884 1.00 0.00 N ATOM 451 CA PRO A 197 -8.212 -4.490 -28.224 1.00 0.00 C ATOM 452 C PRO A 197 -7.817 -5.940 -28.498 1.00 0.00 C ATOM 453 O PRO A 197 -7.196 -6.254 -29.514 1.00 0.00 O ATOM 454 CB PRO A 197 -7.426 -3.942 -27.021 1.00 0.00 C ATOM 455 CG PRO A 197 -8.435 -3.876 -25.874 1.00 0.00 C ATOM 456 CD PRO A 197 -9.789 -3.760 -26.561 1.00 0.00 C ATOM 0 HA PRO A 197 -7.994 -3.944 -29.142 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -6.588 -4.592 -26.770 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -7.012 -2.957 -27.238 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -8.383 -4.767 -25.248 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -8.244 -3.020 -25.227 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -10.559 -4.283 -25.993 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -10.099 -2.718 -26.634 1.00 0.00 H new ATOM 464 N VAL A 198 -8.193 -6.831 -27.581 1.00 0.00 N ATOM 465 CA VAL A 198 -7.885 -8.262 -27.657 1.00 0.00 C ATOM 466 C VAL A 198 -8.635 -8.913 -28.819 1.00 0.00 C ATOM 467 O VAL A 198 -8.044 -9.709 -29.538 1.00 0.00 O ATOM 468 CB VAL A 198 -8.163 -8.932 -26.298 1.00 0.00 C ATOM 469 CG1 VAL A 198 -7.864 -10.435 -26.315 1.00 0.00 C ATOM 470 CG2 VAL A 198 -7.282 -8.284 -25.214 1.00 0.00 C ATOM 0 H VAL A 198 -8.728 -6.577 -26.751 1.00 0.00 H new ATOM 0 HA VAL A 198 -6.824 -8.401 -27.866 1.00 0.00 H new ATOM 0 HB VAL A 198 -9.223 -8.792 -26.086 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -8.076 -10.859 -25.334 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -8.489 -10.922 -27.064 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -6.814 -10.594 -26.560 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -7.479 -8.759 -24.253 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -6.231 -8.414 -25.474 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -7.511 -7.220 -25.147 1.00 0.00 H new ATOM 480 N MET A 199 -9.894 -8.536 -29.073 1.00 0.00 N ATOM 481 CA MET A 199 -10.678 -9.038 -30.215 1.00 0.00 C ATOM 482 C MET A 199 -9.998 -8.697 -31.551 1.00 0.00 C ATOM 483 O MET A 199 -9.831 -9.575 -32.400 1.00 0.00 O ATOM 484 CB MET A 199 -12.088 -8.430 -30.144 1.00 0.00 C ATOM 485 CG MET A 199 -13.059 -8.953 -31.206 1.00 0.00 C ATOM 486 SD MET A 199 -14.631 -8.042 -31.210 1.00 0.00 S ATOM 487 CE MET A 199 -15.553 -8.992 -32.450 1.00 0.00 C ATOM 0 H MET A 199 -10.403 -7.871 -28.491 1.00 0.00 H new ATOM 0 HA MET A 199 -10.743 -10.125 -30.161 1.00 0.00 H new ATOM 0 HB2 MET A 199 -12.507 -8.629 -29.157 1.00 0.00 H new ATOM 0 HB3 MET A 199 -12.009 -7.347 -30.244 1.00 0.00 H new ATOM 0 HG2 MET A 199 -12.595 -8.876 -32.189 1.00 0.00 H new ATOM 0 HG3 MET A 199 -13.255 -10.010 -31.027 1.00 0.00 H new ATOM 0 HE1 MET A 199 -16.547 -8.561 -32.573 1.00 0.00 H new ATOM 0 HE2 MET A 199 -15.023 -8.959 -33.402 1.00 0.00 H new ATOM 0 HE3 MET A 199 -15.645 -10.027 -32.121 1.00 0.00 H new ATOM 497 N ALA A 200 -9.564 -7.442 -31.718 1.00 0.00 N ATOM 498 CA ALA A 200 -8.844 -6.991 -32.907 1.00 0.00 C ATOM 499 C ALA A 200 -7.528 -7.763 -33.087 1.00 0.00 C ATOM 500 O ALA A 200 -7.294 -8.375 -34.133 1.00 0.00 O ATOM 501 CB ALA A 200 -8.568 -5.487 -32.773 1.00 0.00 C ATOM 0 H ALA A 200 -9.706 -6.708 -31.024 1.00 0.00 H new ATOM 0 HA ALA A 200 -9.456 -7.181 -33.789 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -8.031 -5.136 -33.654 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -9.513 -4.950 -32.686 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -7.964 -5.306 -31.884 1.00 0.00 H new ATOM 507 N GLN A 201 -6.675 -7.761 -32.055 1.00 0.00 N ATOM 508 CA GLN A 201 -5.376 -8.431 -32.099 1.00 0.00 C ATOM 509 C GLN A 201 -5.491 -9.945 -32.343 1.00 0.00 C ATOM 510 O GLN A 201 -4.730 -10.487 -33.145 1.00 0.00 O ATOM 511 CB GLN A 201 -4.580 -8.142 -30.815 1.00 0.00 C ATOM 512 CG GLN A 201 -4.091 -6.686 -30.713 1.00 0.00 C ATOM 513 CD GLN A 201 -3.041 -6.342 -31.769 1.00 0.00 C ATOM 514 OE1 GLN A 201 -3.337 -5.825 -32.838 1.00 0.00 O ATOM 515 NE2 GLN A 201 -1.777 -6.618 -31.522 1.00 0.00 N ATOM 0 H GLN A 201 -6.869 -7.295 -31.169 1.00 0.00 H new ATOM 0 HA GLN A 201 -4.837 -8.022 -32.953 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -5.204 -8.369 -29.951 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -3.720 -8.810 -30.772 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -4.942 -6.013 -30.819 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -3.672 -6.516 -29.721 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -1.513 -7.049 -30.636 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -1.062 -6.401 -32.217 1.00 0.00 H new ATOM 524 N GLN A 202 -6.450 -10.626 -31.700 1.00 0.00 N ATOM 525 CA GLN A 202 -6.695 -12.061 -31.883 1.00 0.00 C ATOM 526 C GLN A 202 -7.126 -12.377 -33.319 1.00 0.00 C ATOM 527 O GLN A 202 -6.649 -13.361 -33.886 1.00 0.00 O ATOM 528 CB GLN A 202 -7.750 -12.570 -30.882 1.00 0.00 C ATOM 529 CG GLN A 202 -7.192 -12.744 -29.458 1.00 0.00 C ATOM 530 CD GLN A 202 -6.221 -13.918 -29.344 1.00 0.00 C ATOM 531 OE1 GLN A 202 -5.008 -13.771 -29.418 1.00 0.00 O ATOM 532 NE2 GLN A 202 -6.707 -15.130 -29.164 1.00 0.00 N ATOM 0 H GLN A 202 -7.084 -10.189 -31.031 1.00 0.00 H new ATOM 0 HA GLN A 202 -5.756 -12.580 -31.692 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -8.586 -11.871 -30.856 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -8.144 -13.524 -31.231 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -6.684 -11.828 -29.157 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -8.019 -12.893 -28.764 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -7.715 -15.271 -29.100 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -6.075 -15.927 -29.089 1.00 0.00 H new ATOM 541 N HIS A 203 -7.975 -11.543 -33.936 1.00 0.00 N ATOM 542 CA HIS A 203 -8.370 -11.747 -35.332 1.00 0.00 C ATOM 543 C HIS A 203 -7.142 -11.701 -36.255 1.00 0.00 C ATOM 544 O HIS A 203 -6.912 -12.644 -37.010 1.00 0.00 O ATOM 545 CB HIS A 203 -9.430 -10.727 -35.777 1.00 0.00 C ATOM 546 CG HIS A 203 -9.789 -10.920 -37.233 1.00 0.00 C ATOM 547 ND1 HIS A 203 -10.667 -11.853 -37.743 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.150 -10.345 -38.303 1.00 0.00 C ATOM 549 CE1 HIS A 203 -10.527 -11.867 -39.082 1.00 0.00 C ATOM 550 NE2 HIS A 203 -9.602 -10.972 -39.468 1.00 0.00 N ATOM 0 H HIS A 203 -8.397 -10.727 -33.492 1.00 0.00 H new ATOM 0 HA HIS A 203 -8.820 -12.737 -35.407 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -10.323 -10.833 -35.161 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -9.054 -9.716 -35.622 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -11.310 -12.431 -37.201 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.424 -9.547 -38.254 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -11.081 -12.508 -39.752 1.00 0.00 H new ATOM 558 N TYR A 204 -6.327 -10.641 -36.168 1.00 0.00 N ATOM 559 CA TYR A 204 -5.132 -10.439 -37.001 1.00 0.00 C ATOM 560 C TYR A 204 -4.044 -11.537 -36.921 1.00 0.00 C ATOM 561 O TYR A 204 -3.113 -11.515 -37.730 1.00 0.00 O ATOM 562 CB TYR A 204 -4.533 -9.049 -36.713 1.00 0.00 C ATOM 563 CG TYR A 204 -5.450 -7.856 -36.958 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.260 -7.792 -38.112 1.00 0.00 C ATOM 565 CD2 TYR A 204 -5.463 -6.781 -36.044 1.00 0.00 C ATOM 566 CE1 TYR A 204 -7.102 -6.686 -38.333 1.00 0.00 C ATOM 567 CE2 TYR A 204 -6.300 -5.669 -36.264 1.00 0.00 C ATOM 568 CZ TYR A 204 -7.124 -5.617 -37.410 1.00 0.00 C ATOM 569 OH TYR A 204 -7.910 -4.527 -37.626 1.00 0.00 O ATOM 0 H TYR A 204 -6.483 -9.884 -35.503 1.00 0.00 H new ATOM 0 HA TYR A 204 -5.488 -10.510 -38.029 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -4.210 -9.024 -35.672 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -3.641 -8.927 -37.327 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -6.234 -8.598 -38.831 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -4.828 -6.811 -35.171 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -7.732 -6.655 -39.210 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -6.311 -4.855 -35.555 1.00 0.00 H new ATOM 0 HH TYR A 204 -8.329 -4.596 -38.509 1.00 0.00 H new ATOM 579 N VAL A 205 -4.141 -12.502 -35.993 1.00 0.00 N ATOM 580 CA VAL A 205 -3.179 -13.618 -35.842 1.00 0.00 C ATOM 581 C VAL A 205 -3.824 -15.013 -35.831 1.00 0.00 C ATOM 582 O VAL A 205 -3.102 -16.012 -35.860 1.00 0.00 O ATOM 583 CB VAL A 205 -2.273 -13.440 -34.602 1.00 0.00 C ATOM 584 CG1 VAL A 205 -1.539 -12.093 -34.613 1.00 0.00 C ATOM 585 CG2 VAL A 205 -3.030 -13.587 -33.276 1.00 0.00 C ATOM 0 H VAL A 205 -4.900 -12.534 -35.313 1.00 0.00 H new ATOM 0 HA VAL A 205 -2.565 -13.568 -36.741 1.00 0.00 H new ATOM 0 HB VAL A 205 -1.545 -14.248 -34.669 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -0.915 -12.012 -33.723 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -0.913 -12.027 -35.503 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -2.267 -11.282 -34.621 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -2.338 -13.451 -32.445 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -3.816 -12.834 -33.220 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -3.475 -14.581 -33.219 1.00 0.00 H new ATOM 595 N GLY A 206 -5.157 -15.114 -35.802 1.00 0.00 N ATOM 596 CA GLY A 206 -5.883 -16.389 -35.765 1.00 0.00 C ATOM 597 C GLY A 206 -5.941 -17.125 -37.110 1.00 0.00 C ATOM 598 O GLY A 206 -5.829 -16.519 -38.179 1.00 0.00 O ATOM 0 H GLY A 206 -5.772 -14.300 -35.804 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -5.412 -17.040 -35.029 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -6.901 -16.204 -35.422 1.00 0.00 H new ATOM 602 N LYS A 207 -6.144 -18.450 -37.059 1.00 0.00 N ATOM 603 CA LYS A 207 -6.223 -19.350 -38.232 1.00 0.00 C ATOM 604 C LYS A 207 -7.212 -18.892 -39.315 1.00 0.00 C ATOM 605 O LYS A 207 -6.925 -19.025 -40.506 1.00 0.00 O ATOM 606 CB LYS A 207 -6.480 -20.800 -37.771 1.00 0.00 C ATOM 607 CG LYS A 207 -7.851 -21.031 -37.104 1.00 0.00 C ATOM 608 CD LYS A 207 -8.034 -22.465 -36.585 1.00 0.00 C ATOM 609 CE LYS A 207 -7.107 -22.781 -35.404 1.00 0.00 C ATOM 610 NZ LYS A 207 -7.356 -24.140 -34.879 1.00 0.00 N ATOM 0 H LYS A 207 -6.262 -18.946 -36.175 1.00 0.00 H new ATOM 0 HA LYS A 207 -5.253 -19.307 -38.727 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -6.395 -21.461 -38.633 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -5.697 -21.088 -37.070 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -7.967 -20.333 -36.275 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -8.640 -20.807 -37.822 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -9.070 -22.608 -36.279 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -7.840 -23.169 -37.394 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -6.068 -22.695 -35.721 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -7.260 -22.048 -34.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -6.715 -24.327 -34.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -8.342 -24.212 -34.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -7.186 -24.839 -35.630 1.00 0.00 H new ATOM 624 N LYS A 208 -8.347 -18.309 -38.909 1.00 0.00 N ATOM 625 CA LYS A 208 -9.389 -17.783 -39.810 1.00 0.00 C ATOM 626 C LYS A 208 -8.868 -16.652 -40.703 1.00 0.00 C ATOM 627 O LYS A 208 -9.157 -16.648 -41.898 1.00 0.00 O ATOM 628 CB LYS A 208 -10.612 -17.317 -38.999 1.00 0.00 C ATOM 629 CG LYS A 208 -11.330 -18.488 -38.305 1.00 0.00 C ATOM 630 CD LYS A 208 -12.501 -18.073 -37.397 1.00 0.00 C ATOM 631 CE LYS A 208 -13.719 -17.499 -38.137 1.00 0.00 C ATOM 632 NZ LYS A 208 -13.571 -16.059 -38.441 1.00 0.00 N ATOM 0 H LYS A 208 -8.575 -18.185 -37.922 1.00 0.00 H new ATOM 0 HA LYS A 208 -9.689 -18.597 -40.470 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -10.294 -16.592 -38.249 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -11.311 -16.805 -39.661 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -11.703 -19.172 -39.068 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -10.604 -19.041 -37.709 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -12.820 -18.941 -36.820 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -12.144 -17.330 -36.684 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -13.868 -18.050 -39.066 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -14.612 -17.649 -37.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -14.480 -15.577 -38.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -12.850 -15.645 -37.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -13.280 -15.942 -39.432 1.00 0.00 H new ATOM 646 N HIS A 209 -8.053 -15.742 -40.159 1.00 0.00 N ATOM 647 CA HIS A 209 -7.447 -14.649 -40.929 1.00 0.00 C ATOM 648 C HIS A 209 -6.433 -15.195 -41.932 1.00 0.00 C ATOM 649 O HIS A 209 -6.406 -14.755 -43.077 1.00 0.00 O ATOM 650 CB HIS A 209 -6.811 -13.632 -39.976 1.00 0.00 C ATOM 651 CG HIS A 209 -6.128 -12.467 -40.661 1.00 0.00 C ATOM 652 ND1 HIS A 209 -6.766 -11.341 -41.198 1.00 0.00 N ATOM 653 CD2 HIS A 209 -4.779 -12.328 -40.827 1.00 0.00 C ATOM 654 CE1 HIS A 209 -5.788 -10.559 -41.681 1.00 0.00 C ATOM 655 NE2 HIS A 209 -4.584 -11.126 -41.473 1.00 0.00 N ATOM 0 H HIS A 209 -7.794 -15.742 -39.172 1.00 0.00 H new ATOM 0 HA HIS A 209 -8.223 -14.139 -41.499 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -7.583 -13.244 -39.312 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -6.082 -14.147 -39.350 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -4.015 -13.024 -40.513 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -5.944 -9.608 -42.168 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -3.683 -10.734 -41.746 1.00 0.00 H new