USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 Single : A 16 THR OG1 : rot -66:sc= 0.711 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc=-0.00133 (180deg=-0.812) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.341 (180deg=-0.11) USER MOD Single : A 29 GLN : amide:sc= -0.0251 K(o=-0.025,f=-1) USER MOD Single : A 30 HIS : no HD1:sc= -3.37! X(o=-3.4!,f=-3.3) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 39 SER OG : rot -64:sc= 0.612 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 159:sc= 0.596 (180deg=0.24) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 160:sc= -2.4! USER MOD Single : A 52 TYR OH : rot 100:sc= -1.23 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -64:sc= 0.00989 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 1.206 1.744 1.574 1.00 0.00 N ATOM 187 CA TRP A 15 0.578 0.965 0.512 1.00 0.00 C ATOM 188 C TRP A 15 0.280 1.842 -0.700 1.00 0.00 C ATOM 189 O TRP A 15 0.447 3.061 -0.655 1.00 0.00 O ATOM 190 CB TRP A 15 -0.712 0.319 1.019 1.00 0.00 C ATOM 191 CG TRP A 15 -0.478 -0.927 1.817 1.00 0.00 C ATOM 192 CD1 TRP A 15 0.057 -1.010 3.071 1.00 0.00 C ATOM 193 CD2 TRP A 15 -0.770 -2.269 1.413 1.00 0.00 C ATOM 194 NE1 TRP A 15 0.115 -2.323 3.471 1.00 0.00 N ATOM 195 CE2 TRP A 15 -0.386 -3.115 2.473 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.319 -2.839 0.262 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -0.535 -4.498 2.411 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.465 -4.212 0.202 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.075 -5.030 1.272 1.00 0.00 C ATOM 0 HA TRP A 15 1.273 0.181 0.210 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.253 1.039 1.633 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.350 0.082 0.168 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.386 -0.167 3.661 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.473 -2.654 4.367 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.624 -2.217 -0.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.235 -5.129 3.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.887 -4.663 -0.684 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.203 -6.100 1.196 1.00 0.00 H new ATOM 210 N THR A 16 -0.163 1.214 -1.785 1.00 0.00 N ATOM 211 CA THR A 16 -0.483 1.936 -3.009 1.00 0.00 C ATOM 212 C THR A 16 -1.691 1.323 -3.709 1.00 0.00 C ATOM 213 O THR A 16 -2.174 0.260 -3.318 1.00 0.00 O ATOM 214 CB THR A 16 0.710 1.947 -3.984 1.00 0.00 C ATOM 215 OG1 THR A 16 1.200 0.615 -4.174 1.00 0.00 O ATOM 216 CG2 THR A 16 1.829 2.833 -3.459 1.00 0.00 C ATOM 0 H THR A 16 -0.308 0.206 -1.840 1.00 0.00 H new ATOM 0 HA THR A 16 -0.715 2.961 -2.719 1.00 0.00 H new ATOM 0 HB THR A 16 0.367 2.347 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.583 0.285 -3.335 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.660 2.825 -4.164 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.462 3.853 -3.343 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.168 2.457 -2.494 1.00 0.00 H new ATOM 224 N ASP A 17 -2.173 1.998 -4.746 1.00 0.00 N ATOM 225 CA ASP A 17 -3.324 1.519 -5.503 1.00 0.00 C ATOM 226 C ASP A 17 -3.016 0.185 -6.174 1.00 0.00 C ATOM 227 O ASP A 17 -3.803 -0.760 -6.095 1.00 0.00 O ATOM 228 CB ASP A 17 -3.736 2.550 -6.555 1.00 0.00 C ATOM 229 CG ASP A 17 -4.032 3.909 -5.949 1.00 0.00 C ATOM 230 OD1 ASP A 17 -4.719 3.957 -4.908 1.00 0.00 O ATOM 231 OD2 ASP A 17 -3.576 4.924 -6.517 1.00 0.00 O ATOM 0 H ASP A 17 -1.785 2.879 -5.082 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.150 1.373 -4.807 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.940 2.650 -7.293 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.619 2.192 -7.085 1.00 0.00 H new ATOM 236 N HIS A 18 -1.865 0.113 -6.836 1.00 0.00 N ATOM 237 CA HIS A 18 -1.453 -1.106 -7.523 1.00 0.00 C ATOM 238 C HIS A 18 -1.384 -2.280 -6.551 1.00 0.00 C ATOM 239 O HIS A 18 -2.109 -3.263 -6.699 1.00 0.00 O ATOM 240 CB HIS A 18 -0.093 -0.905 -8.193 1.00 0.00 C ATOM 241 CG HIS A 18 -0.172 -0.173 -9.498 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.817 -0.238 -10.457 1.00 0.00 N ATOM 243 CD2 HIS A 18 -1.130 0.640 -10.001 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.471 0.504 -11.493 1.00 0.00 C ATOM 245 NE2 HIS A 18 -0.706 1.049 -11.242 1.00 0.00 N ATOM 0 H HIS A 18 -1.202 0.884 -6.911 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.197 -1.331 -8.287 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.559 -0.354 -7.515 1.00 0.00 H new ATOM 0 HB3 HIS A 18 0.369 -1.878 -8.359 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.055 0.916 -9.517 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.052 0.642 -12.393 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.217 1.672 -11.868 1.00 0.00 H new ATOM 253 N GLU A 19 -0.508 -2.169 -5.557 1.00 0.00 N ATOM 254 CA GLU A 19 -0.345 -3.223 -4.562 1.00 0.00 C ATOM 255 C GLU A 19 -1.678 -3.906 -4.269 1.00 0.00 C ATOM 256 O GLU A 19 -1.775 -5.133 -4.278 1.00 0.00 O ATOM 257 CB GLU A 19 0.242 -2.649 -3.271 1.00 0.00 C ATOM 258 CG GLU A 19 1.727 -2.343 -3.361 1.00 0.00 C ATOM 259 CD GLU A 19 2.271 -1.715 -2.092 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.925 -0.548 -1.812 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.042 -2.391 -1.379 1.00 0.00 O ATOM 0 H GLU A 19 0.099 -1.361 -5.419 1.00 0.00 H new ATOM 0 HA GLU A 19 0.342 -3.966 -4.966 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.294 -1.735 -3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.074 -3.357 -2.459 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.272 -3.264 -3.569 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.905 -1.671 -4.200 1.00 0.00 H new ATOM 268 N LYS A 20 -2.703 -3.101 -4.010 1.00 0.00 N ATOM 269 CA LYS A 20 -4.031 -3.625 -3.714 1.00 0.00 C ATOM 270 C LYS A 20 -4.404 -4.741 -4.685 1.00 0.00 C ATOM 271 O LYS A 20 -4.822 -5.822 -4.271 1.00 0.00 O ATOM 272 CB LYS A 20 -5.071 -2.505 -3.785 1.00 0.00 C ATOM 273 CG LYS A 20 -4.794 -1.357 -2.830 1.00 0.00 C ATOM 274 CD LYS A 20 -5.455 -0.071 -3.297 1.00 0.00 C ATOM 275 CE LYS A 20 -6.878 0.046 -2.775 1.00 0.00 C ATOM 276 NZ LYS A 20 -7.823 -0.811 -3.543 1.00 0.00 N ATOM 0 H LYS A 20 -2.639 -2.083 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.016 -4.035 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.108 -2.119 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.055 -2.920 -3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.158 -1.614 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.718 -1.204 -2.746 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.870 0.784 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.462 -0.039 -4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.903 -0.238 -1.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.202 1.085 -2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.778 -0.400 -3.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.514 -0.866 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.838 -1.766 -3.132 1.00 0.00 H new ATOM 290 N GLU A 21 -4.249 -4.472 -5.978 1.00 0.00 N ATOM 291 CA GLU A 21 -4.569 -5.455 -7.006 1.00 0.00 C ATOM 292 C GLU A 21 -3.846 -6.772 -6.744 1.00 0.00 C ATOM 293 O GLU A 21 -4.426 -7.849 -6.881 1.00 0.00 O ATOM 294 CB GLU A 21 -4.192 -4.920 -8.389 1.00 0.00 C ATOM 295 CG GLU A 21 -5.142 -3.854 -8.910 1.00 0.00 C ATOM 296 CD GLU A 21 -6.598 -4.259 -8.782 1.00 0.00 C ATOM 297 OE1 GLU A 21 -6.881 -5.474 -8.820 1.00 0.00 O ATOM 298 OE2 GLU A 21 -7.454 -3.359 -8.645 1.00 0.00 O ATOM 0 H GLU A 21 -3.904 -3.582 -6.338 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.643 -5.638 -6.975 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.184 -4.507 -8.347 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.168 -5.749 -9.096 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.977 -2.926 -8.362 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.916 -3.651 -9.957 1.00 0.00 H new ATOM 305 N ILE A 22 -2.575 -6.678 -6.365 1.00 0.00 N ATOM 306 CA ILE A 22 -1.773 -7.861 -6.083 1.00 0.00 C ATOM 307 C ILE A 22 -2.243 -8.553 -4.808 1.00 0.00 C ATOM 308 O ILE A 22 -2.499 -9.757 -4.800 1.00 0.00 O ATOM 309 CB ILE A 22 -0.280 -7.510 -5.943 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.253 -6.921 -7.251 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.519 -8.741 -5.545 1.00 0.00 C ATOM 312 CD1 ILE A 22 0.040 -5.428 -7.373 1.00 0.00 C ATOM 0 H ILE A 22 -2.079 -5.794 -6.246 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.901 -8.537 -6.929 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.170 -6.761 -5.158 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.319 -7.135 -7.329 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.234 -7.419 -8.089 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.572 -8.476 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.153 -9.120 -4.591 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.406 -9.511 -6.308 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.442 -5.080 -8.324 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.027 -5.208 -7.328 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.551 -4.920 -6.555 1.00 0.00 H new ATOM 324 N PHE A 23 -2.356 -7.783 -3.731 1.00 0.00 N ATOM 325 CA PHE A 23 -2.797 -8.321 -2.449 1.00 0.00 C ATOM 326 C PHE A 23 -4.089 -9.115 -2.608 1.00 0.00 C ATOM 327 O PHE A 23 -4.215 -10.229 -2.096 1.00 0.00 O ATOM 328 CB PHE A 23 -3.001 -7.189 -1.440 1.00 0.00 C ATOM 329 CG PHE A 23 -3.793 -7.599 -0.232 1.00 0.00 C ATOM 330 CD1 PHE A 23 -3.194 -8.309 0.797 1.00 0.00 C ATOM 331 CD2 PHE A 23 -5.136 -7.275 -0.124 1.00 0.00 C ATOM 332 CE1 PHE A 23 -3.920 -8.688 1.911 1.00 0.00 C ATOM 333 CE2 PHE A 23 -5.866 -7.651 0.987 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.258 -8.359 2.005 1.00 0.00 C ATOM 0 H PHE A 23 -2.148 -6.784 -3.720 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.022 -8.993 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.027 -6.820 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.509 -6.360 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.148 -8.569 0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.617 -6.722 -0.917 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.442 -9.240 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.912 -7.391 1.059 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.828 -8.655 2.873 1.00 0.00 H new ATOM 344 N LYS A 24 -5.049 -8.536 -3.321 1.00 0.00 N ATOM 345 CA LYS A 24 -6.333 -9.188 -3.550 1.00 0.00 C ATOM 346 C LYS A 24 -6.202 -10.302 -4.585 1.00 0.00 C ATOM 347 O LYS A 24 -6.647 -11.427 -4.360 1.00 0.00 O ATOM 348 CB LYS A 24 -7.372 -8.165 -4.014 1.00 0.00 C ATOM 349 CG LYS A 24 -8.750 -8.760 -4.245 1.00 0.00 C ATOM 350 CD LYS A 24 -9.800 -7.678 -4.439 1.00 0.00 C ATOM 351 CE LYS A 24 -11.198 -8.269 -4.538 1.00 0.00 C ATOM 352 NZ LYS A 24 -12.248 -7.214 -4.527 1.00 0.00 N ATOM 0 H LYS A 24 -4.962 -7.615 -3.751 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.661 -9.629 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.448 -7.373 -3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.026 -7.702 -4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.726 -9.406 -5.123 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.024 -9.386 -3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.759 -6.976 -3.606 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.578 -7.112 -5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.281 -8.854 -5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.363 -8.954 -3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.186 -7.657 -4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.186 -6.671 -3.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.107 -6.575 -5.335 1.00 0.00 H new ATOM 366 N ASP A 25 -5.587 -9.979 -5.717 1.00 0.00 N ATOM 367 CA ASP A 25 -5.394 -10.953 -6.786 1.00 0.00 C ATOM 368 C ASP A 25 -5.058 -12.328 -6.215 1.00 0.00 C ATOM 369 O ASP A 25 -5.626 -13.339 -6.628 1.00 0.00 O ATOM 370 CB ASP A 25 -4.282 -10.493 -7.730 1.00 0.00 C ATOM 371 CG ASP A 25 -3.957 -11.528 -8.789 1.00 0.00 C ATOM 372 OD1 ASP A 25 -3.864 -12.724 -8.442 1.00 0.00 O ATOM 373 OD2 ASP A 25 -3.797 -11.142 -9.966 1.00 0.00 O ATOM 0 H ASP A 25 -5.214 -9.051 -5.919 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.326 -11.030 -7.346 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.582 -9.564 -8.214 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.384 -10.276 -7.151 1.00 0.00 H new ATOM 378 N LYS A 26 -4.131 -12.356 -5.264 1.00 0.00 N ATOM 379 CA LYS A 26 -3.718 -13.606 -4.635 1.00 0.00 C ATOM 380 C LYS A 26 -4.776 -14.095 -3.653 1.00 0.00 C ATOM 381 O LYS A 26 -5.202 -15.250 -3.708 1.00 0.00 O ATOM 382 CB LYS A 26 -2.382 -13.418 -3.912 1.00 0.00 C ATOM 383 CG LYS A 26 -1.175 -13.516 -4.829 1.00 0.00 C ATOM 384 CD LYS A 26 -1.007 -12.257 -5.664 1.00 0.00 C ATOM 385 CE LYS A 26 -0.218 -12.533 -6.935 1.00 0.00 C ATOM 386 NZ LYS A 26 -0.957 -13.436 -7.861 1.00 0.00 N ATOM 0 H LYS A 26 -3.651 -11.528 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.599 -14.357 -5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.377 -12.444 -3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.294 -14.170 -3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.277 -13.682 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.285 -14.378 -5.487 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.987 -11.857 -5.923 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.497 -11.494 -5.076 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.003 -11.592 -7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.741 -12.983 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.562 -13.349 -8.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.863 -14.419 -7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.963 -13.171 -7.875 1.00 0.00 H new ATOM 400 N PHE A 27 -5.198 -13.212 -2.754 1.00 0.00 N ATOM 401 CA PHE A 27 -6.207 -13.556 -1.760 1.00 0.00 C ATOM 402 C PHE A 27 -7.290 -14.441 -2.367 1.00 0.00 C ATOM 403 O PHE A 27 -7.663 -15.465 -1.794 1.00 0.00 O ATOM 404 CB PHE A 27 -6.836 -12.285 -1.181 1.00 0.00 C ATOM 405 CG PHE A 27 -7.752 -12.547 -0.020 1.00 0.00 C ATOM 406 CD1 PHE A 27 -9.079 -12.887 -0.229 1.00 0.00 C ATOM 407 CD2 PHE A 27 -7.286 -12.451 1.282 1.00 0.00 C ATOM 408 CE1 PHE A 27 -9.924 -13.125 0.838 1.00 0.00 C ATOM 409 CE2 PHE A 27 -8.126 -12.691 2.353 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.446 -13.028 2.131 1.00 0.00 C ATOM 0 H PHE A 27 -4.857 -12.253 -2.694 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.718 -14.110 -0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.043 -11.609 -0.863 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.394 -11.775 -1.966 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -9.457 -12.967 -1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.255 -12.186 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -10.957 -13.387 0.662 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -7.750 -12.615 3.363 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.104 -13.216 2.966 1.00 0.00 H new ATOM 420 N ILE A 28 -7.791 -14.040 -3.531 1.00 0.00 N ATOM 421 CA ILE A 28 -8.830 -14.797 -4.217 1.00 0.00 C ATOM 422 C ILE A 28 -8.431 -16.262 -4.374 1.00 0.00 C ATOM 423 O ILE A 28 -9.237 -17.161 -4.141 1.00 0.00 O ATOM 424 CB ILE A 28 -9.133 -14.207 -5.607 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.580 -12.750 -5.480 1.00 0.00 C ATOM 426 CG2 ILE A 28 -10.197 -15.035 -6.313 1.00 0.00 C ATOM 427 CD1 ILE A 28 -9.603 -12.007 -6.797 1.00 0.00 C ATOM 0 H ILE A 28 -7.494 -13.195 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.727 -14.731 -3.601 1.00 0.00 H new ATOM 0 HB ILE A 28 -8.222 -14.236 -6.205 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.576 -12.721 -5.039 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.912 -12.232 -4.792 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -10.401 -14.606 -7.294 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.842 -16.059 -6.431 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.112 -15.034 -5.720 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.929 -10.981 -6.630 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.603 -12.004 -7.230 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.293 -12.500 -7.481 1.00 0.00 H new ATOM 439 N GLN A 29 -7.183 -16.490 -4.768 1.00 0.00 N ATOM 440 CA GLN A 29 -6.676 -17.844 -4.955 1.00 0.00 C ATOM 441 C GLN A 29 -6.369 -18.500 -3.613 1.00 0.00 C ATOM 442 O GLN A 29 -6.579 -19.701 -3.435 1.00 0.00 O ATOM 443 CB GLN A 29 -5.420 -17.826 -5.826 1.00 0.00 C ATOM 444 CG GLN A 29 -5.713 -17.837 -7.318 1.00 0.00 C ATOM 445 CD GLN A 29 -6.087 -19.215 -7.828 1.00 0.00 C ATOM 446 OE1 GLN A 29 -7.206 -19.684 -7.618 1.00 0.00 O ATOM 447 NE2 GLN A 29 -5.150 -19.872 -8.502 1.00 0.00 N ATOM 0 H GLN A 29 -6.504 -15.755 -4.964 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.448 -18.428 -5.456 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.834 -16.939 -5.586 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.804 -18.691 -5.579 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.526 -17.142 -7.530 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.837 -17.478 -7.859 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.236 -19.445 -8.653 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.344 -20.804 -8.869 1.00 0.00 H new ATOM 456 N HIS A 30 -5.872 -17.705 -2.671 1.00 0.00 N ATOM 457 CA HIS A 30 -5.536 -18.209 -1.344 1.00 0.00 C ATOM 458 C HIS A 30 -6.073 -17.281 -0.258 1.00 0.00 C ATOM 459 O HIS A 30 -5.350 -16.458 0.301 1.00 0.00 O ATOM 460 CB HIS A 30 -4.021 -18.358 -1.200 1.00 0.00 C ATOM 461 CG HIS A 30 -3.502 -19.681 -1.672 1.00 0.00 C ATOM 462 ND1 HIS A 30 -3.623 -20.117 -2.975 1.00 0.00 N ATOM 463 CD2 HIS A 30 -2.854 -20.667 -1.007 1.00 0.00 C ATOM 464 CE1 HIS A 30 -3.075 -21.312 -3.090 1.00 0.00 C ATOM 465 NE2 HIS A 30 -2.600 -21.669 -1.910 1.00 0.00 N ATOM 0 H HIS A 30 -5.693 -16.709 -2.802 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.003 -19.187 -1.225 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.531 -17.563 -1.762 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.749 -18.223 -0.153 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.587 -20.665 0.039 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.024 -21.899 -3.995 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.122 -22.546 -1.704 1.00 0.00 H new ATOM 473 N PRO A 31 -7.372 -17.417 0.047 1.00 0.00 N ATOM 474 CA PRO A 31 -8.035 -16.599 1.067 1.00 0.00 C ATOM 475 C PRO A 31 -7.567 -16.941 2.478 1.00 0.00 C ATOM 476 O PRO A 31 -7.207 -18.083 2.764 1.00 0.00 O ATOM 477 CB PRO A 31 -9.515 -16.948 0.895 1.00 0.00 C ATOM 478 CG PRO A 31 -9.515 -18.312 0.294 1.00 0.00 C ATOM 479 CD PRO A 31 -8.294 -18.379 -0.580 1.00 0.00 C ATOM 0 HA PRO A 31 -7.817 -15.538 0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.038 -16.937 1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.018 -16.230 0.248 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.484 -19.079 1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.421 -18.482 -0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.872 -19.384 -0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.522 -18.105 -1.610 1.00 0.00 H new ATOM 487 N LYS A 32 -7.575 -15.944 3.356 1.00 0.00 N ATOM 488 CA LYS A 32 -7.153 -16.139 4.739 1.00 0.00 C ATOM 489 C LYS A 32 -5.680 -16.528 4.808 1.00 0.00 C ATOM 490 O LYS A 32 -5.242 -17.167 5.763 1.00 0.00 O ATOM 491 CB LYS A 32 -8.008 -17.217 5.407 1.00 0.00 C ATOM 492 CG LYS A 32 -9.484 -16.865 5.483 1.00 0.00 C ATOM 493 CD LYS A 32 -10.207 -17.708 6.520 1.00 0.00 C ATOM 494 CE LYS A 32 -10.022 -17.147 7.922 1.00 0.00 C ATOM 495 NZ LYS A 32 -10.196 -18.195 8.965 1.00 0.00 N ATOM 0 H LYS A 32 -7.869 -14.993 3.135 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.287 -15.197 5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.894 -18.151 4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.633 -17.393 6.415 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.595 -15.809 5.730 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.945 -17.014 4.507 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.270 -17.749 6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.833 -18.731 6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.028 -16.709 8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.740 -16.344 8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.062 -17.774 9.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.153 -18.596 8.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.494 -18.949 8.820 1.00 0.00 H new ATOM 509 N ASN A 33 -4.920 -16.134 3.791 1.00 0.00 N ATOM 510 CA ASN A 33 -3.495 -16.441 3.738 1.00 0.00 C ATOM 511 C ASN A 33 -2.673 -15.174 3.527 1.00 0.00 C ATOM 512 O ASN A 33 -2.403 -14.778 2.393 1.00 0.00 O ATOM 513 CB ASN A 33 -3.209 -17.441 2.615 1.00 0.00 C ATOM 514 CG ASN A 33 -3.304 -18.879 3.084 1.00 0.00 C ATOM 515 OD1 ASN A 33 -4.398 -19.415 3.267 1.00 0.00 O ATOM 516 ND2 ASN A 33 -2.154 -19.514 3.281 1.00 0.00 N ATOM 0 H ASN A 33 -5.267 -15.602 2.993 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.208 -16.884 4.692 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.915 -17.280 1.800 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.212 -17.258 2.214 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.155 -20.484 3.596 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.270 -19.032 3.117 1.00 0.00 H new ATOM 523 N PHE A 34 -2.278 -14.542 4.628 1.00 0.00 N ATOM 524 CA PHE A 34 -1.487 -13.318 4.564 1.00 0.00 C ATOM 525 C PHE A 34 -0.030 -13.629 4.235 1.00 0.00 C ATOM 526 O PHE A 34 0.562 -13.016 3.348 1.00 0.00 O ATOM 527 CB PHE A 34 -1.571 -12.562 5.892 1.00 0.00 C ATOM 528 CG PHE A 34 -2.962 -12.490 6.453 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.892 -11.608 5.925 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.340 -13.304 7.510 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.173 -11.540 6.439 1.00 0.00 C ATOM 532 CE2 PHE A 34 -4.620 -13.240 8.028 1.00 0.00 C ATOM 533 CZ PHE A 34 -5.537 -12.356 7.493 1.00 0.00 C ATOM 0 H PHE A 34 -2.493 -14.857 5.574 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.895 -12.692 3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -0.919 -13.047 6.619 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.192 -11.550 5.749 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.612 -10.967 5.102 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.627 -13.996 7.933 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.889 -10.850 6.017 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.903 -13.881 8.850 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.537 -12.303 7.898 1.00 0.00 H new ATOM 543 N GLY A 35 0.542 -14.589 4.956 1.00 0.00 N ATOM 544 CA GLY A 35 1.925 -14.964 4.727 1.00 0.00 C ATOM 545 C GLY A 35 2.213 -15.252 3.267 1.00 0.00 C ATOM 546 O GLY A 35 3.196 -14.760 2.712 1.00 0.00 O ATOM 0 H GLY A 35 0.072 -15.113 5.694 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.578 -14.162 5.072 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.162 -15.846 5.322 1.00 0.00 H new ATOM 550 N LEU A 36 1.356 -16.052 2.643 1.00 0.00 N ATOM 551 CA LEU A 36 1.524 -16.406 1.238 1.00 0.00 C ATOM 552 C LEU A 36 1.640 -15.156 0.371 1.00 0.00 C ATOM 553 O LEU A 36 2.597 -15.003 -0.388 1.00 0.00 O ATOM 554 CB LEU A 36 0.348 -17.263 0.764 1.00 0.00 C ATOM 555 CG LEU A 36 0.287 -17.545 -0.738 1.00 0.00 C ATOM 556 CD1 LEU A 36 1.247 -18.665 -1.110 1.00 0.00 C ATOM 557 CD2 LEU A 36 -1.133 -17.898 -1.156 1.00 0.00 C ATOM 0 H LEU A 36 0.538 -16.468 3.088 1.00 0.00 H new ATOM 0 HA LEU A 36 2.446 -16.979 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.383 -18.216 1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.578 -16.769 1.059 1.00 0.00 H new ATOM 0 HG LEU A 36 0.589 -16.643 -1.271 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.190 -18.852 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.264 -18.375 -0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.976 -19.571 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.158 -18.096 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.461 -18.786 -0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.798 -17.066 -0.925 1.00 0.00 H new ATOM 569 N ILE A 37 0.661 -14.266 0.492 1.00 0.00 N ATOM 570 CA ILE A 37 0.655 -13.028 -0.278 1.00 0.00 C ATOM 571 C ILE A 37 1.967 -12.269 -0.107 1.00 0.00 C ATOM 572 O ILE A 37 2.561 -11.809 -1.082 1.00 0.00 O ATOM 573 CB ILE A 37 -0.512 -12.113 0.135 1.00 0.00 C ATOM 574 CG1 ILE A 37 -1.844 -12.854 -0.005 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.515 -10.845 -0.705 1.00 0.00 C ATOM 576 CD1 ILE A 37 -2.997 -12.161 0.686 1.00 0.00 C ATOM 0 H ILE A 37 -0.138 -14.379 1.116 1.00 0.00 H new ATOM 0 HA ILE A 37 0.533 -13.308 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.381 -11.832 1.180 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.079 -12.965 -1.064 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.736 -13.858 0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.346 -10.209 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.424 -10.310 -0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.625 -11.106 -1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.908 -12.742 0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.783 -12.074 1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.132 -11.167 0.260 1.00 0.00 H new ATOM 588 N ALA A 38 2.414 -12.144 1.138 1.00 0.00 N ATOM 589 CA ALA A 38 3.657 -11.444 1.437 1.00 0.00 C ATOM 590 C ALA A 38 4.750 -11.818 0.443 1.00 0.00 C ATOM 591 O ALA A 38 5.676 -11.043 0.202 1.00 0.00 O ATOM 592 CB ALA A 38 4.106 -11.750 2.858 1.00 0.00 C ATOM 0 H ALA A 38 1.934 -12.519 1.956 1.00 0.00 H new ATOM 0 HA ALA A 38 3.473 -10.373 1.348 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.035 -11.221 3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.338 -11.426 3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.267 -12.823 2.966 1.00 0.00 H new ATOM 598 N SER A 39 4.638 -13.012 -0.132 1.00 0.00 N ATOM 599 CA SER A 39 5.620 -13.491 -1.097 1.00 0.00 C ATOM 600 C SER A 39 5.564 -12.670 -2.382 1.00 0.00 C ATOM 601 O SER A 39 6.589 -12.198 -2.876 1.00 0.00 O ATOM 602 CB SER A 39 5.378 -14.969 -1.412 1.00 0.00 C ATOM 603 OG SER A 39 4.290 -15.129 -2.305 1.00 0.00 O ATOM 0 H SER A 39 3.877 -13.665 0.054 1.00 0.00 H new ATOM 0 HA SER A 39 6.611 -13.378 -0.657 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.278 -15.403 -1.849 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.178 -15.513 -0.489 1.00 0.00 H new ATOM 0 HG SER A 39 3.465 -14.822 -1.874 1.00 0.00 H new ATOM 609 N TYR A 40 4.360 -12.505 -2.919 1.00 0.00 N ATOM 610 CA TYR A 40 4.170 -11.743 -4.148 1.00 0.00 C ATOM 611 C TYR A 40 4.307 -10.247 -3.888 1.00 0.00 C ATOM 612 O TYR A 40 4.785 -9.497 -4.741 1.00 0.00 O ATOM 613 CB TYR A 40 2.796 -12.045 -4.751 1.00 0.00 C ATOM 614 CG TYR A 40 2.537 -13.519 -4.962 1.00 0.00 C ATOM 615 CD1 TYR A 40 1.978 -14.297 -3.955 1.00 0.00 C ATOM 616 CD2 TYR A 40 2.851 -14.134 -6.167 1.00 0.00 C ATOM 617 CE1 TYR A 40 1.740 -15.644 -4.143 1.00 0.00 C ATOM 618 CE2 TYR A 40 2.615 -15.481 -6.365 1.00 0.00 C ATOM 619 CZ TYR A 40 2.060 -16.233 -5.350 1.00 0.00 C ATOM 620 OH TYR A 40 1.824 -17.575 -5.541 1.00 0.00 O ATOM 0 H TYR A 40 3.502 -12.888 -2.523 1.00 0.00 H new ATOM 0 HA TYR A 40 4.944 -12.042 -4.855 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.024 -11.639 -4.097 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.707 -11.529 -5.707 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.726 -13.840 -3.009 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.287 -13.549 -6.963 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.306 -16.234 -3.350 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.864 -15.943 -7.309 1.00 0.00 H new ATOM 0 HH TYR A 40 2.105 -17.831 -6.444 1.00 0.00 H new ATOM 630 N LEU A 41 3.884 -9.818 -2.704 1.00 0.00 N ATOM 631 CA LEU A 41 3.960 -8.410 -2.330 1.00 0.00 C ATOM 632 C LEU A 41 5.392 -7.894 -2.433 1.00 0.00 C ATOM 633 O LEU A 41 6.287 -8.608 -2.885 1.00 0.00 O ATOM 634 CB LEU A 41 3.437 -8.212 -0.906 1.00 0.00 C ATOM 635 CG LEU A 41 1.941 -7.924 -0.774 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.529 -7.898 0.689 1.00 0.00 C ATOM 637 CD2 LEU A 41 1.588 -6.609 -1.454 1.00 0.00 C ATOM 0 H LEU A 41 3.485 -10.424 -1.987 1.00 0.00 H new ATOM 0 HA LEU A 41 3.338 -7.842 -3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.667 -9.107 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.987 -7.389 -0.450 1.00 0.00 H new ATOM 0 HG LEU A 41 1.392 -8.724 -1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.461 -7.692 0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.744 -8.864 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.086 -7.119 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.519 -6.421 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.147 -5.797 -0.988 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.845 -6.666 -2.512 1.00 0.00 H new ATOM 649 N GLU A 42 5.601 -6.651 -2.010 1.00 0.00 N ATOM 650 CA GLU A 42 6.925 -6.043 -2.055 1.00 0.00 C ATOM 651 C GLU A 42 7.747 -6.438 -0.832 1.00 0.00 C ATOM 652 O GLU A 42 8.612 -5.685 -0.383 1.00 0.00 O ATOM 653 CB GLU A 42 6.807 -4.519 -2.133 1.00 0.00 C ATOM 654 CG GLU A 42 7.929 -3.861 -2.920 1.00 0.00 C ATOM 655 CD GLU A 42 8.266 -2.474 -2.407 1.00 0.00 C ATOM 656 OE1 GLU A 42 8.473 -2.327 -1.185 1.00 0.00 O ATOM 657 OE2 GLU A 42 8.322 -1.536 -3.229 1.00 0.00 O ATOM 0 H GLU A 42 4.871 -6.046 -1.633 1.00 0.00 H new ATOM 0 HA GLU A 42 7.435 -6.408 -2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.853 -4.260 -2.591 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.796 -4.112 -1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.819 -4.489 -2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.642 -3.796 -3.970 1.00 0.00 H new ATOM 664 N ARG A 43 7.470 -7.622 -0.297 1.00 0.00 N ATOM 665 CA ARG A 43 8.182 -8.118 0.875 1.00 0.00 C ATOM 666 C ARG A 43 7.710 -7.405 2.139 1.00 0.00 C ATOM 667 O ARG A 43 8.519 -6.896 2.916 1.00 0.00 O ATOM 668 CB ARG A 43 9.689 -7.926 0.700 1.00 0.00 C ATOM 669 CG ARG A 43 10.184 -8.236 -0.703 1.00 0.00 C ATOM 670 CD ARG A 43 10.565 -9.700 -0.851 1.00 0.00 C ATOM 671 NE ARG A 43 11.734 -10.045 -0.046 1.00 0.00 N ATOM 672 CZ ARG A 43 12.176 -11.288 0.113 1.00 0.00 C ATOM 673 NH1 ARG A 43 11.549 -12.297 -0.474 1.00 0.00 N ATOM 674 NH2 ARG A 43 13.246 -11.521 0.861 1.00 0.00 N ATOM 0 H ARG A 43 6.757 -8.257 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 43 7.968 -9.182 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.947 -6.896 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 43 10.213 -8.565 1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.408 -7.986 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.046 -7.610 -0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.723 -10.326 -0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 43 10.770 -9.917 -1.899 1.00 0.00 H new ATOM 0 HE ARG A 43 12.239 -9.291 0.419 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.725 -12.120 -1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.890 -13.250 -0.351 1.00 0.00 H new ATOM 0 HH21 ARG A 43 13.730 -10.746 1.314 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.585 -12.475 0.983 1.00 0.00 H new ATOM 688 N LYS A 44 6.397 -7.369 2.337 1.00 0.00 N ATOM 689 CA LYS A 44 5.817 -6.719 3.506 1.00 0.00 C ATOM 690 C LYS A 44 5.724 -7.690 4.679 1.00 0.00 C ATOM 691 O LYS A 44 5.973 -8.886 4.528 1.00 0.00 O ATOM 692 CB LYS A 44 4.427 -6.171 3.173 1.00 0.00 C ATOM 693 CG LYS A 44 4.455 -4.966 2.248 1.00 0.00 C ATOM 694 CD LYS A 44 3.236 -4.082 2.449 1.00 0.00 C ATOM 695 CE LYS A 44 2.953 -3.234 1.218 1.00 0.00 C ATOM 696 NZ LYS A 44 3.770 -1.989 1.201 1.00 0.00 N ATOM 0 H LYS A 44 5.714 -7.783 1.703 1.00 0.00 H new ATOM 0 HA LYS A 44 6.468 -5.893 3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.835 -6.961 2.710 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.922 -5.896 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 44 5.360 -4.387 2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.495 -5.302 1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.368 -4.703 2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.394 -3.433 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.161 -3.817 0.320 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.895 -2.974 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.829 -1.626 0.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.326 -1.274 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.727 -2.197 1.551 1.00 0.00 H new ATOM 710 N SER A 45 5.362 -7.168 5.847 1.00 0.00 N ATOM 711 CA SER A 45 5.239 -7.990 7.045 1.00 0.00 C ATOM 712 C SER A 45 3.947 -8.802 7.017 1.00 0.00 C ATOM 713 O SER A 45 3.000 -8.458 6.311 1.00 0.00 O ATOM 714 CB SER A 45 5.275 -7.110 8.297 1.00 0.00 C ATOM 715 OG SER A 45 6.285 -6.122 8.196 1.00 0.00 O ATOM 0 H SER A 45 5.149 -6.181 5.989 1.00 0.00 H new ATOM 0 HA SER A 45 6.081 -8.682 7.070 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.306 -6.631 8.437 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.454 -7.729 9.176 1.00 0.00 H new ATOM 0 HG SER A 45 6.287 -5.572 9.007 1.00 0.00 H new ATOM 721 N VAL A 46 3.917 -9.882 7.792 1.00 0.00 N ATOM 722 CA VAL A 46 2.743 -10.743 7.858 1.00 0.00 C ATOM 723 C VAL A 46 1.566 -10.018 8.502 1.00 0.00 C ATOM 724 O VAL A 46 0.496 -9.871 7.910 1.00 0.00 O ATOM 725 CB VAL A 46 3.035 -12.030 8.650 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.787 -12.502 9.382 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.562 -13.116 7.724 1.00 0.00 C ATOM 0 H VAL A 46 4.693 -10.181 8.383 1.00 0.00 H new ATOM 0 HA VAL A 46 2.486 -11.008 6.832 1.00 0.00 H new ATOM 0 HB VAL A 46 3.802 -11.813 9.393 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.013 -13.413 9.936 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.457 -11.728 10.075 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.996 -12.704 8.660 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.763 -14.019 8.300 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.818 -13.333 6.957 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.483 -12.775 7.250 1.00 0.00 H new ATOM 737 N PRO A 47 1.765 -9.555 9.744 1.00 0.00 N ATOM 738 CA PRO A 47 0.732 -8.837 10.497 1.00 0.00 C ATOM 739 C PRO A 47 0.451 -7.452 9.920 1.00 0.00 C ATOM 740 O PRO A 47 -0.359 -6.698 10.459 1.00 0.00 O ATOM 741 CB PRO A 47 1.332 -8.719 11.900 1.00 0.00 C ATOM 742 CG PRO A 47 2.805 -8.783 11.689 1.00 0.00 C ATOM 743 CD PRO A 47 3.015 -9.694 10.511 1.00 0.00 C ATOM 0 HA PRO A 47 -0.226 -9.356 10.471 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.041 -7.783 12.378 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.989 -9.527 12.546 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.215 -7.792 11.494 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.310 -9.168 12.575 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.883 -9.396 9.922 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.181 -10.725 10.825 1.00 0.00 H new ATOM 751 N ASP A 48 1.124 -7.127 8.822 1.00 0.00 N ATOM 752 CA ASP A 48 0.945 -5.834 8.171 1.00 0.00 C ATOM 753 C ASP A 48 -0.193 -5.889 7.157 1.00 0.00 C ATOM 754 O ASP A 48 -0.931 -4.918 6.984 1.00 0.00 O ATOM 755 CB ASP A 48 2.240 -5.403 7.480 1.00 0.00 C ATOM 756 CG ASP A 48 3.138 -4.589 8.390 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.087 -4.800 9.620 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.893 -3.740 7.872 1.00 0.00 O ATOM 0 H ASP A 48 1.798 -7.740 8.364 1.00 0.00 H new ATOM 0 HA ASP A 48 0.690 -5.102 8.937 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.778 -6.287 7.139 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.998 -4.816 6.594 1.00 0.00 H new ATOM 763 N CYS A 49 -0.329 -7.030 6.489 1.00 0.00 N ATOM 764 CA CYS A 49 -1.376 -7.210 5.490 1.00 0.00 C ATOM 765 C CYS A 49 -2.724 -7.469 6.156 1.00 0.00 C ATOM 766 O CYS A 49 -3.758 -6.981 5.700 1.00 0.00 O ATOM 767 CB CYS A 49 -1.024 -8.369 4.556 1.00 0.00 C ATOM 768 SG CYS A 49 0.454 -8.087 3.554 1.00 0.00 S ATOM 0 H CYS A 49 0.272 -7.843 6.621 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.450 -6.292 4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.880 -9.270 5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.869 -8.557 3.893 1.00 0.00 H new ATOM 0 HG CYS A 49 0.916 -9.226 3.131 1.00 0.00 H new ATOM 774 N VAL A 50 -2.705 -8.243 7.238 1.00 0.00 N ATOM 775 CA VAL A 50 -3.925 -8.566 7.967 1.00 0.00 C ATOM 776 C VAL A 50 -4.848 -7.357 8.059 1.00 0.00 C ATOM 777 O VAL A 50 -6.021 -7.427 7.688 1.00 0.00 O ATOM 778 CB VAL A 50 -3.612 -9.069 9.389 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.898 -9.312 10.164 1.00 0.00 C ATOM 780 CG2 VAL A 50 -2.767 -10.333 9.332 1.00 0.00 C ATOM 0 H VAL A 50 -1.858 -8.657 7.628 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.425 -9.359 7.411 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.041 -8.301 9.911 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.657 -9.667 11.166 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.462 -8.382 10.234 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.498 -10.062 9.648 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.555 -10.675 10.345 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.310 -11.110 8.793 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -1.830 -10.121 8.817 1.00 0.00 H new ATOM 790 N LEU A 51 -4.313 -6.247 8.555 1.00 0.00 N ATOM 791 CA LEU A 51 -5.089 -5.020 8.696 1.00 0.00 C ATOM 792 C LEU A 51 -5.833 -4.695 7.405 1.00 0.00 C ATOM 793 O LEU A 51 -7.055 -4.546 7.402 1.00 0.00 O ATOM 794 CB LEU A 51 -4.173 -3.855 9.077 1.00 0.00 C ATOM 795 CG LEU A 51 -3.843 -3.719 10.564 1.00 0.00 C ATOM 796 CD1 LEU A 51 -2.561 -2.923 10.755 1.00 0.00 C ATOM 797 CD2 LEU A 51 -4.996 -3.064 11.309 1.00 0.00 C ATOM 0 H LEU A 51 -3.345 -6.171 8.866 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.822 -5.172 9.488 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.238 -3.959 8.526 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.639 -2.928 8.743 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.692 -4.717 10.976 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.342 -2.836 11.819 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.738 -3.434 10.255 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.684 -1.928 10.328 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.743 -2.976 12.366 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.180 -2.072 10.896 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.893 -3.674 11.200 1.00 0.00 H new ATOM 809 N TYR A 52 -5.089 -4.589 6.310 1.00 0.00 N ATOM 810 CA TYR A 52 -5.679 -4.282 5.012 1.00 0.00 C ATOM 811 C TYR A 52 -7.011 -5.003 4.835 1.00 0.00 C ATOM 812 O TYR A 52 -8.041 -4.377 4.583 1.00 0.00 O ATOM 813 CB TYR A 52 -4.719 -4.674 3.887 1.00 0.00 C ATOM 814 CG TYR A 52 -5.217 -4.301 2.509 1.00 0.00 C ATOM 815 CD1 TYR A 52 -6.356 -4.892 1.977 1.00 0.00 C ATOM 816 CD2 TYR A 52 -4.549 -3.356 1.740 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.814 -4.554 0.718 1.00 0.00 C ATOM 818 CE2 TYR A 52 -5.000 -3.011 0.481 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.133 -3.613 -0.026 1.00 0.00 C ATOM 820 OH TYR A 52 -6.587 -3.273 -1.280 1.00 0.00 O ATOM 0 H TYR A 52 -4.076 -4.711 6.295 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.860 -3.208 4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.756 -4.193 4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.549 -5.750 3.924 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.893 -5.628 2.557 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.662 -2.883 2.134 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.700 -5.024 0.319 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.469 -2.274 -0.103 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.086 -2.431 -1.230 1.00 0.00 H new ATOM 830 N TYR A 53 -6.983 -6.324 4.969 1.00 0.00 N ATOM 831 CA TYR A 53 -8.187 -7.133 4.822 1.00 0.00 C ATOM 832 C TYR A 53 -9.382 -6.457 5.487 1.00 0.00 C ATOM 833 O TYR A 53 -10.458 -6.353 4.898 1.00 0.00 O ATOM 834 CB TYR A 53 -7.971 -8.523 5.426 1.00 0.00 C ATOM 835 CG TYR A 53 -9.247 -9.316 5.590 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.923 -9.819 4.485 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.777 -9.564 6.850 1.00 0.00 C ATOM 838 CE1 TYR A 53 -11.089 -10.545 4.630 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.942 -10.290 7.005 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.595 -10.778 5.892 1.00 0.00 C ATOM 841 OH TYR A 53 -12.756 -11.502 6.041 1.00 0.00 O ATOM 0 H TYR A 53 -6.140 -6.858 5.179 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.397 -7.236 3.757 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.284 -9.083 4.792 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.491 -8.417 6.399 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.530 -9.639 3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.269 -9.183 7.724 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.602 -10.928 3.760 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -11.339 -10.475 7.992 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.975 -11.576 6.993 1.00 0.00 H new ATOM 851 N TYR A 54 -9.184 -5.999 6.718 1.00 0.00 N ATOM 852 CA TYR A 54 -10.245 -5.334 7.465 1.00 0.00 C ATOM 853 C TYR A 54 -10.647 -4.025 6.793 1.00 0.00 C ATOM 854 O TYR A 54 -11.815 -3.818 6.460 1.00 0.00 O ATOM 855 CB TYR A 54 -9.793 -5.065 8.902 1.00 0.00 C ATOM 856 CG TYR A 54 -10.109 -6.194 9.857 1.00 0.00 C ATOM 857 CD1 TYR A 54 -9.328 -7.343 9.887 1.00 0.00 C ATOM 858 CD2 TYR A 54 -11.188 -6.112 10.729 1.00 0.00 C ATOM 859 CE1 TYR A 54 -9.613 -8.378 10.758 1.00 0.00 C ATOM 860 CE2 TYR A 54 -11.479 -7.140 11.604 1.00 0.00 C ATOM 861 CZ TYR A 54 -10.689 -8.271 11.615 1.00 0.00 C ATOM 862 OH TYR A 54 -10.976 -9.299 12.484 1.00 0.00 O ATOM 0 H TYR A 54 -8.299 -6.076 7.219 1.00 0.00 H new ATOM 0 HA TYR A 54 -11.112 -5.994 7.481 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.718 -4.885 8.908 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -10.271 -4.153 9.260 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -8.484 -7.429 9.219 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -11.810 -5.229 10.722 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -8.997 -9.265 10.768 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -12.321 -7.059 12.276 1.00 0.00 H new ATOM 0 HH TYR A 54 -11.763 -9.065 13.019 1.00 0.00 H new ATOM 872 N LEU A 55 -9.672 -3.145 6.596 1.00 0.00 N ATOM 873 CA LEU A 55 -9.922 -1.855 5.963 1.00 0.00 C ATOM 874 C LEU A 55 -10.872 -2.005 4.779 1.00 0.00 C ATOM 875 O LEU A 55 -11.845 -1.260 4.650 1.00 0.00 O ATOM 876 CB LEU A 55 -8.606 -1.228 5.499 1.00 0.00 C ATOM 877 CG LEU A 55 -7.771 -0.543 6.582 1.00 0.00 C ATOM 878 CD1 LEU A 55 -8.424 0.760 7.014 1.00 0.00 C ATOM 879 CD2 LEU A 55 -7.582 -1.468 7.775 1.00 0.00 C ATOM 0 H LEU A 55 -8.701 -3.301 6.866 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.389 -1.201 6.700 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.998 -2.007 5.038 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -8.829 -0.496 4.723 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.790 -0.314 6.167 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.816 1.234 7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -8.507 1.427 6.156 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.418 0.555 7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.986 -0.964 8.535 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.555 -1.729 8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.070 -2.375 7.454 1.00 0.00 H new ATOM 891 N THR A 56 -10.585 -2.974 3.915 1.00 0.00 N ATOM 892 CA THR A 56 -11.413 -3.222 2.742 1.00 0.00 C ATOM 893 C THR A 56 -12.889 -3.005 3.055 1.00 0.00 C ATOM 894 O THR A 56 -13.588 -2.290 2.338 1.00 0.00 O ATOM 895 CB THR A 56 -11.218 -4.655 2.210 1.00 0.00 C ATOM 896 OG1 THR A 56 -9.822 -4.939 2.068 1.00 0.00 O ATOM 897 CG2 THR A 56 -11.916 -4.834 0.870 1.00 0.00 C ATOM 0 H THR A 56 -9.785 -3.600 4.006 1.00 0.00 H new ATOM 0 HA THR A 56 -11.099 -2.512 1.977 1.00 0.00 H new ATOM 0 HB THR A 56 -11.658 -5.348 2.927 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.434 -4.344 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 56 -11.765 -5.853 0.514 1.00 0.00 H new ATOM 0 HG22 THR A 56 -12.983 -4.646 0.988 1.00 0.00 H new ATOM 0 HG23 THR A 56 -11.501 -4.132 0.147 1.00 0.00 H new