USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 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 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HD1:sc= 0.0898 F(o=-1.1,f=0.09) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= -0.0867 (180deg=-0.48) USER MOD Single : A 24 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0677) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 30 HIS : no HD1:sc= -1.93! C(o=-1.9!,f=-3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.951 K(o=-0.95,f=-9.3!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 134:sc= 0.569 (180deg=0.0386) USER MOD Single : A 45 SER OG : rot 120:sc= 0.757 USER MOD Single : A 49 CYS SG : rot -43:sc= 0.277 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 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 8:sc= 0.754 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -1.449 2.131 1.195 1.00 0.00 N ATOM 187 CA TRP A 15 -1.680 1.153 0.137 1.00 0.00 C ATOM 188 C TRP A 15 -1.990 1.845 -1.185 1.00 0.00 C ATOM 189 O TRP A 15 -2.661 2.878 -1.215 1.00 0.00 O ATOM 190 CB TRP A 15 -2.829 0.220 0.520 1.00 0.00 C ATOM 191 CG TRP A 15 -2.417 -0.880 1.451 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.371 -0.824 2.815 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.991 -2.197 1.087 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.942 -2.027 3.320 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.703 -2.887 2.281 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.828 -2.862 -0.131 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.260 -4.207 2.289 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.387 -4.172 -0.121 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.108 -4.833 1.082 1.00 0.00 C ATOM 0 HA TRP A 15 -0.770 0.566 0.013 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.621 0.804 0.988 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.249 -0.218 -0.385 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.633 0.039 3.409 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.821 -2.245 4.309 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.043 -2.361 -1.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.044 -4.719 3.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.255 -4.695 -1.057 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.766 -5.857 1.056 1.00 0.00 H new ATOM 210 N THR A 16 -1.496 1.273 -2.279 1.00 0.00 N ATOM 211 CA THR A 16 -1.720 1.836 -3.604 1.00 0.00 C ATOM 212 C THR A 16 -2.265 0.784 -4.563 1.00 0.00 C ATOM 213 O THR A 16 -2.208 -0.414 -4.284 1.00 0.00 O ATOM 214 CB THR A 16 -0.423 2.425 -4.190 1.00 0.00 C ATOM 215 OG1 THR A 16 0.616 1.439 -4.168 1.00 0.00 O ATOM 216 CG2 THR A 16 0.017 3.652 -3.405 1.00 0.00 C ATOM 0 H THR A 16 -0.938 0.419 -2.273 1.00 0.00 H new ATOM 0 HA THR A 16 -2.454 2.634 -3.489 1.00 0.00 H new ATOM 0 HB THR A 16 -0.618 2.724 -5.220 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.437 1.820 -4.544 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.935 4.051 -3.837 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.764 4.411 -3.448 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.196 3.374 -2.366 1.00 0.00 H new ATOM 224 N ASP A 17 -2.794 1.239 -5.694 1.00 0.00 N ATOM 225 CA ASP A 17 -3.348 0.336 -6.696 1.00 0.00 C ATOM 226 C ASP A 17 -2.384 -0.809 -6.989 1.00 0.00 C ATOM 227 O ASP A 17 -2.766 -1.979 -6.956 1.00 0.00 O ATOM 228 CB ASP A 17 -3.659 1.100 -7.985 1.00 0.00 C ATOM 229 CG ASP A 17 -4.595 2.270 -7.753 1.00 0.00 C ATOM 230 OD1 ASP A 17 -5.794 2.029 -7.502 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.129 3.425 -7.824 1.00 0.00 O ATOM 0 H ASP A 17 -2.851 2.227 -5.939 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.272 -0.084 -6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.729 1.464 -8.422 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.106 0.419 -8.709 1.00 0.00 H new ATOM 236 N HIS A 18 -1.133 -0.464 -7.276 1.00 0.00 N ATOM 237 CA HIS A 18 -0.114 -1.464 -7.575 1.00 0.00 C ATOM 238 C HIS A 18 -0.111 -2.568 -6.523 1.00 0.00 C ATOM 239 O HIS A 18 0.214 -3.718 -6.818 1.00 0.00 O ATOM 240 CB HIS A 18 1.266 -0.810 -7.649 1.00 0.00 C ATOM 241 CG HIS A 18 1.312 0.394 -8.539 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.905 1.667 -8.327 1.00 0.00 N flip ATOM 243 CD2 HIS A 18 1.822 0.364 -9.819 1.00 0.00 C flip ATOM 244 CE1 HIS A 18 1.175 2.377 -9.471 1.00 0.00 C flip ATOM 245 NE2 HIS A 18 1.729 1.568 -10.356 1.00 0.00 N flip ATOM 0 H HIS A 18 -0.801 0.500 -7.308 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.349 -1.909 -8.542 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.576 -0.521 -6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.988 -1.544 -8.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.233 -0.507 -10.307 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.968 3.426 -9.622 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.033 1.828 -11.294 1.00 0.00 H new ATOM 253 N GLU A 19 -0.474 -2.210 -5.295 1.00 0.00 N ATOM 254 CA GLU A 19 -0.511 -3.172 -4.199 1.00 0.00 C ATOM 255 C GLU A 19 -1.858 -3.887 -4.148 1.00 0.00 C ATOM 256 O GLU A 19 -1.921 -5.108 -3.994 1.00 0.00 O ATOM 257 CB GLU A 19 -0.243 -2.470 -2.866 1.00 0.00 C ATOM 258 CG GLU A 19 1.179 -1.953 -2.725 1.00 0.00 C ATOM 259 CD GLU A 19 2.134 -3.008 -2.201 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.675 -3.914 -1.475 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.339 -2.927 -2.517 1.00 0.00 O ATOM 0 H GLU A 19 -0.746 -1.262 -5.034 1.00 0.00 H new ATOM 0 HA GLU A 19 0.268 -3.914 -4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.936 -1.636 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.451 -3.164 -2.051 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.531 -1.599 -3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.185 -1.096 -2.051 1.00 0.00 H new ATOM 268 N LYS A 20 -2.934 -3.119 -4.278 1.00 0.00 N ATOM 269 CA LYS A 20 -4.281 -3.677 -4.248 1.00 0.00 C ATOM 270 C LYS A 20 -4.439 -4.774 -5.296 1.00 0.00 C ATOM 271 O LYS A 20 -5.047 -5.811 -5.034 1.00 0.00 O ATOM 272 CB LYS A 20 -5.317 -2.576 -4.486 1.00 0.00 C ATOM 273 CG LYS A 20 -5.622 -1.749 -3.249 1.00 0.00 C ATOM 274 CD LYS A 20 -6.752 -0.765 -3.500 1.00 0.00 C ATOM 275 CE LYS A 20 -6.227 0.564 -4.018 1.00 0.00 C ATOM 276 NZ LYS A 20 -5.430 1.286 -2.987 1.00 0.00 N ATOM 0 H LYS A 20 -2.900 -2.108 -4.405 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.444 -4.114 -3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.958 -1.915 -5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.240 -3.030 -4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.891 -2.410 -2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.727 -1.207 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.451 -1.188 -4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.307 -0.603 -2.576 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.609 0.392 -4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.064 1.187 -4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.448 2.307 -3.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.837 1.109 -2.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.447 0.947 -3.008 1.00 0.00 H new ATOM 290 N GLU A 21 -3.887 -4.537 -6.482 1.00 0.00 N ATOM 291 CA GLU A 21 -3.967 -5.507 -7.568 1.00 0.00 C ATOM 292 C GLU A 21 -3.162 -6.760 -7.239 1.00 0.00 C ATOM 293 O GLU A 21 -3.413 -7.834 -7.787 1.00 0.00 O ATOM 294 CB GLU A 21 -3.459 -4.888 -8.872 1.00 0.00 C ATOM 295 CG GLU A 21 -1.960 -4.640 -8.883 1.00 0.00 C ATOM 296 CD GLU A 21 -1.175 -5.829 -9.402 1.00 0.00 C ATOM 297 OE1 GLU A 21 -1.734 -6.946 -9.419 1.00 0.00 O ATOM 298 OE2 GLU A 21 -0.003 -5.643 -9.791 1.00 0.00 O ATOM 0 H GLU A 21 -3.380 -3.683 -6.715 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.012 -5.791 -7.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.716 -5.547 -9.702 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.976 -3.944 -9.042 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.744 -3.769 -9.502 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.627 -4.403 -7.872 1.00 0.00 H new ATOM 305 N ILE A 22 -2.194 -6.616 -6.341 1.00 0.00 N ATOM 306 CA ILE A 22 -1.352 -7.736 -5.938 1.00 0.00 C ATOM 307 C ILE A 22 -2.022 -8.562 -4.844 1.00 0.00 C ATOM 308 O ILE A 22 -1.845 -9.778 -4.773 1.00 0.00 O ATOM 309 CB ILE A 22 0.022 -7.255 -5.435 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.797 -6.582 -6.569 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.814 -8.421 -4.863 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.962 -5.744 -6.090 1.00 0.00 C ATOM 0 H ILE A 22 -1.973 -5.734 -5.878 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.208 -8.357 -6.822 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.133 -6.523 -4.642 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.167 -7.348 -7.250 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.116 -5.950 -7.139 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.783 -8.065 -4.512 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.265 -8.860 -4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.963 -9.174 -5.637 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.466 -5.297 -6.947 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.597 -4.955 -5.432 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.664 -6.375 -5.545 1.00 0.00 H new ATOM 324 N PHE A 23 -2.792 -7.891 -3.993 1.00 0.00 N ATOM 325 CA PHE A 23 -3.489 -8.562 -2.903 1.00 0.00 C ATOM 326 C PHE A 23 -4.704 -9.327 -3.422 1.00 0.00 C ATOM 327 O PHE A 23 -5.014 -10.420 -2.946 1.00 0.00 O ATOM 328 CB PHE A 23 -3.927 -7.545 -1.846 1.00 0.00 C ATOM 329 CG PHE A 23 -4.472 -8.177 -0.597 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.805 -8.546 -0.517 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.653 -8.399 0.498 1.00 0.00 C ATOM 332 CE1 PHE A 23 -6.310 -9.125 0.631 1.00 0.00 C ATOM 333 CE2 PHE A 23 -4.152 -8.979 1.649 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.482 -9.344 1.715 1.00 0.00 C ATOM 0 H PHE A 23 -2.949 -6.884 -4.038 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.800 -9.274 -2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.076 -6.916 -1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.687 -6.892 -2.275 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.457 -8.379 -1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.612 -8.115 0.452 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.352 -9.406 0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.503 -9.146 2.496 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.874 -9.800 2.612 1.00 0.00 H new ATOM 344 N LYS A 24 -5.387 -8.744 -4.401 1.00 0.00 N ATOM 345 CA LYS A 24 -6.567 -9.369 -4.988 1.00 0.00 C ATOM 346 C LYS A 24 -6.181 -10.584 -5.825 1.00 0.00 C ATOM 347 O LYS A 24 -6.906 -11.578 -5.865 1.00 0.00 O ATOM 348 CB LYS A 24 -7.326 -8.361 -5.853 1.00 0.00 C ATOM 349 CG LYS A 24 -6.705 -8.146 -7.223 1.00 0.00 C ATOM 350 CD LYS A 24 -7.666 -7.443 -8.167 1.00 0.00 C ATOM 351 CE LYS A 24 -8.685 -8.413 -8.747 1.00 0.00 C ATOM 352 NZ LYS A 24 -8.085 -9.290 -9.790 1.00 0.00 N ATOM 0 H LYS A 24 -5.144 -7.839 -4.805 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.213 -9.701 -4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.353 -8.703 -5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.370 -7.406 -5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.795 -7.555 -7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.415 -9.107 -7.647 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.183 -6.645 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.106 -6.975 -8.976 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.096 -9.029 -7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.515 -7.853 -9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.841 -9.790 -10.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.540 -8.710 -10.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.455 -9.984 -9.340 1.00 0.00 H new ATOM 366 N ASP A 25 -5.034 -10.498 -6.489 1.00 0.00 N ATOM 367 CA ASP A 25 -4.550 -11.592 -7.323 1.00 0.00 C ATOM 368 C ASP A 25 -4.288 -12.839 -6.485 1.00 0.00 C ATOM 369 O ASP A 25 -4.932 -13.872 -6.671 1.00 0.00 O ATOM 370 CB ASP A 25 -3.273 -11.177 -8.056 1.00 0.00 C ATOM 371 CG ASP A 25 -2.907 -12.137 -9.170 1.00 0.00 C ATOM 372 OD1 ASP A 25 -2.199 -13.128 -8.892 1.00 0.00 O ATOM 373 OD2 ASP A 25 -3.328 -11.898 -10.321 1.00 0.00 O ATOM 0 H ASP A 25 -4.422 -9.682 -6.466 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.321 -11.825 -8.057 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.404 -10.177 -8.470 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.450 -11.121 -7.343 1.00 0.00 H new ATOM 378 N LYS A 26 -3.337 -12.738 -5.563 1.00 0.00 N ATOM 379 CA LYS A 26 -2.989 -13.856 -4.695 1.00 0.00 C ATOM 380 C LYS A 26 -4.217 -14.372 -3.953 1.00 0.00 C ATOM 381 O LYS A 26 -4.414 -15.580 -3.822 1.00 0.00 O ATOM 382 CB LYS A 26 -1.913 -13.434 -3.692 1.00 0.00 C ATOM 383 CG LYS A 26 -0.496 -13.670 -4.184 1.00 0.00 C ATOM 384 CD LYS A 26 -0.020 -12.538 -5.079 1.00 0.00 C ATOM 385 CE LYS A 26 -0.334 -12.814 -6.541 1.00 0.00 C ATOM 386 NZ LYS A 26 0.382 -11.875 -7.449 1.00 0.00 N ATOM 0 H LYS A 26 -2.793 -11.891 -5.398 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.600 -14.660 -5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.037 -12.376 -3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.061 -13.982 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.175 -13.767 -3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.452 -14.611 -4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.496 -11.606 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.055 -12.403 -4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.055 -13.839 -6.785 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.408 -12.729 -6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.142 -12.096 -8.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.097 -10.898 -7.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.408 -11.974 -7.312 1.00 0.00 H new ATOM 400 N PHE A 27 -5.042 -13.448 -3.469 1.00 0.00 N ATOM 401 CA PHE A 27 -6.252 -13.811 -2.740 1.00 0.00 C ATOM 402 C PHE A 27 -7.046 -14.872 -3.497 1.00 0.00 C ATOM 403 O PHE A 27 -7.413 -15.905 -2.937 1.00 0.00 O ATOM 404 CB PHE A 27 -7.123 -12.575 -2.509 1.00 0.00 C ATOM 405 CG PHE A 27 -8.287 -12.823 -1.594 1.00 0.00 C ATOM 406 CD1 PHE A 27 -8.082 -13.188 -0.273 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.587 -12.694 -2.055 1.00 0.00 C ATOM 408 CE1 PHE A 27 -9.151 -13.417 0.572 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.661 -12.922 -1.215 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.442 -13.285 0.100 1.00 0.00 C ATOM 0 H PHE A 27 -4.895 -12.444 -3.569 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.955 -14.224 -1.776 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.506 -11.779 -2.091 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.496 -12.219 -3.469 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.074 -13.295 0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.763 -12.412 -3.083 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.977 -13.699 1.600 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.670 -12.817 -1.586 1.00 0.00 H new ATOM 0 HZ PHE A 27 -11.279 -13.465 0.758 1.00 0.00 H new ATOM 420 N ILE A 28 -7.308 -14.608 -4.773 1.00 0.00 N ATOM 421 CA ILE A 28 -8.058 -15.538 -5.607 1.00 0.00 C ATOM 422 C ILE A 28 -7.471 -16.944 -5.526 1.00 0.00 C ATOM 423 O ILE A 28 -8.153 -17.889 -5.134 1.00 0.00 O ATOM 424 CB ILE A 28 -8.077 -15.085 -7.079 1.00 0.00 C ATOM 425 CG1 ILE A 28 -8.739 -13.712 -7.204 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.803 -16.110 -7.938 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.256 -12.915 -8.395 1.00 0.00 C ATOM 0 H ILE A 28 -7.012 -13.757 -5.251 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.079 -15.551 -5.227 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.049 -15.005 -7.433 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.818 -13.843 -7.279 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.549 -13.142 -6.294 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.809 -15.777 -8.976 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.292 -17.070 -7.868 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.829 -16.218 -7.586 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.768 -11.953 -8.421 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.181 -12.752 -8.312 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -8.470 -13.465 -9.312 1.00 0.00 H new ATOM 439 N GLN A 29 -6.201 -17.071 -5.899 1.00 0.00 N ATOM 440 CA GLN A 29 -5.522 -18.361 -5.868 1.00 0.00 C ATOM 441 C GLN A 29 -5.532 -18.948 -4.460 1.00 0.00 C ATOM 442 O GLN A 29 -6.122 -20.000 -4.219 1.00 0.00 O ATOM 443 CB GLN A 29 -4.082 -18.215 -6.363 1.00 0.00 C ATOM 444 CG GLN A 29 -3.961 -18.181 -7.878 1.00 0.00 C ATOM 445 CD GLN A 29 -3.825 -19.564 -8.484 1.00 0.00 C ATOM 446 OE1 GLN A 29 -4.254 -20.556 -7.896 1.00 0.00 O ATOM 447 NE2 GLN A 29 -3.227 -19.637 -9.667 1.00 0.00 N ATOM 0 H GLN A 29 -5.622 -16.297 -6.226 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.058 -19.042 -6.529 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.656 -17.300 -5.952 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.488 -19.044 -5.978 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.839 -17.689 -8.298 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.095 -17.580 -8.156 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.886 -18.789 -10.119 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.108 -20.541 -10.124 1.00 0.00 H new ATOM 456 N HIS A 30 -4.873 -18.257 -3.533 1.00 0.00 N ATOM 457 CA HIS A 30 -4.806 -18.710 -2.148 1.00 0.00 C ATOM 458 C HIS A 30 -5.584 -17.771 -1.231 1.00 0.00 C ATOM 459 O HIS A 30 -5.018 -16.906 -0.563 1.00 0.00 O ATOM 460 CB HIS A 30 -3.350 -18.800 -1.689 1.00 0.00 C ATOM 461 CG HIS A 30 -2.453 -19.485 -2.673 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.966 -18.865 -3.805 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.953 -20.743 -2.689 1.00 0.00 C ATOM 464 CE1 HIS A 30 -1.207 -19.713 -4.476 1.00 0.00 C ATOM 465 NE2 HIS A 30 -1.182 -20.859 -3.820 1.00 0.00 N ATOM 0 H HIS A 30 -4.379 -17.383 -3.716 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.258 -19.700 -2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.973 -17.794 -1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.309 -19.334 -0.740 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.128 -21.512 -1.951 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.694 -19.505 -5.403 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.673 -21.695 -4.107 1.00 0.00 H new ATOM 473 N PRO A 31 -6.914 -17.944 -1.198 1.00 0.00 N ATOM 474 CA PRO A 31 -7.798 -17.120 -0.367 1.00 0.00 C ATOM 475 C PRO A 31 -7.625 -17.404 1.121 1.00 0.00 C ATOM 476 O PRO A 31 -7.305 -18.526 1.517 1.00 0.00 O ATOM 477 CB PRO A 31 -9.199 -17.528 -0.830 1.00 0.00 C ATOM 478 CG PRO A 31 -9.035 -18.906 -1.369 1.00 0.00 C ATOM 479 CD PRO A 31 -7.657 -18.955 -1.968 1.00 0.00 C ATOM 0 HA PRO A 31 -7.589 -16.056 -0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.910 -17.508 -0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.577 -16.847 -1.593 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.144 -19.649 -0.579 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.795 -19.124 -2.119 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.210 -19.944 -1.868 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.673 -18.718 -3.032 1.00 0.00 H new ATOM 487 N LYS A 32 -7.839 -16.382 1.942 1.00 0.00 N ATOM 488 CA LYS A 32 -7.709 -16.521 3.388 1.00 0.00 C ATOM 489 C LYS A 32 -6.302 -16.974 3.767 1.00 0.00 C ATOM 490 O LYS A 32 -6.109 -17.655 4.773 1.00 0.00 O ATOM 491 CB LYS A 32 -8.738 -17.521 3.920 1.00 0.00 C ATOM 492 CG LYS A 32 -10.128 -16.931 4.088 1.00 0.00 C ATOM 493 CD LYS A 32 -11.099 -17.948 4.664 1.00 0.00 C ATOM 494 CE LYS A 32 -11.774 -18.758 3.567 1.00 0.00 C ATOM 495 NZ LYS A 32 -12.812 -19.674 4.114 1.00 0.00 N ATOM 0 H LYS A 32 -8.104 -15.447 1.631 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.892 -15.546 3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.793 -18.370 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.396 -17.905 4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.079 -16.062 4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.495 -16.582 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.567 -18.619 5.338 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.856 -17.435 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.231 -18.081 2.845 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.024 -19.338 3.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.249 -20.208 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.372 -20.336 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.542 -19.118 4.605 1.00 0.00 H new ATOM 509 N ASN A 33 -5.323 -16.591 2.954 1.00 0.00 N ATOM 510 CA ASN A 33 -3.934 -16.958 3.204 1.00 0.00 C ATOM 511 C ASN A 33 -3.032 -15.727 3.171 1.00 0.00 C ATOM 512 O ASN A 33 -2.433 -15.413 2.143 1.00 0.00 O ATOM 513 CB ASN A 33 -3.460 -17.980 2.169 1.00 0.00 C ATOM 514 CG ASN A 33 -2.105 -18.568 2.516 1.00 0.00 C ATOM 515 OD1 ASN A 33 -1.297 -17.934 3.195 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.851 -19.785 2.049 1.00 0.00 N ATOM 0 H ASN A 33 -5.466 -16.027 2.116 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.875 -17.403 4.197 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.193 -18.783 2.093 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.407 -17.504 1.190 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.956 -20.232 2.249 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.551 -20.273 1.490 1.00 0.00 H new ATOM 523 N PHE A 34 -2.941 -15.038 4.302 1.00 0.00 N ATOM 524 CA PHE A 34 -2.113 -13.842 4.403 1.00 0.00 C ATOM 525 C PHE A 34 -0.651 -14.165 4.107 1.00 0.00 C ATOM 526 O PHE A 34 -0.011 -13.504 3.290 1.00 0.00 O ATOM 527 CB PHE A 34 -2.238 -13.224 5.798 1.00 0.00 C ATOM 528 CG PHE A 34 -3.652 -13.160 6.300 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.596 -12.378 5.655 1.00 0.00 C ATOM 530 CD2 PHE A 34 -4.037 -13.882 7.419 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.898 -12.318 6.114 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.337 -13.825 7.883 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.269 -13.040 7.230 1.00 0.00 C ATOM 0 H PHE A 34 -3.430 -15.287 5.162 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.465 -13.124 3.662 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.638 -13.804 6.499 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.821 -12.217 5.779 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.311 -11.808 4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.313 -14.496 7.934 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.625 -11.707 5.600 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.625 -14.393 8.755 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.285 -12.992 7.592 1.00 0.00 H new ATOM 543 N GLY A 35 -0.130 -15.188 4.779 1.00 0.00 N ATOM 544 CA GLY A 35 1.252 -15.582 4.576 1.00 0.00 C ATOM 545 C GLY A 35 1.628 -15.641 3.108 1.00 0.00 C ATOM 546 O GLY A 35 2.636 -15.068 2.694 1.00 0.00 O ATOM 0 H GLY A 35 -0.640 -15.750 5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.907 -14.877 5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.419 -16.559 5.030 1.00 0.00 H new ATOM 550 N LEU A 36 0.817 -16.337 2.319 1.00 0.00 N ATOM 551 CA LEU A 36 1.070 -16.472 0.889 1.00 0.00 C ATOM 552 C LEU A 36 1.239 -15.104 0.235 1.00 0.00 C ATOM 553 O LEU A 36 2.286 -14.804 -0.339 1.00 0.00 O ATOM 554 CB LEU A 36 -0.074 -17.233 0.218 1.00 0.00 C ATOM 555 CG LEU A 36 0.194 -17.733 -1.202 1.00 0.00 C ATOM 556 CD1 LEU A 36 0.600 -16.578 -2.106 1.00 0.00 C ATOM 557 CD2 LEU A 36 1.269 -18.809 -1.195 1.00 0.00 C ATOM 0 H LEU A 36 -0.022 -16.817 2.646 1.00 0.00 H new ATOM 0 HA LEU A 36 1.996 -17.033 0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.328 -18.090 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.950 -16.585 0.194 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.725 -18.169 -1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.787 -16.952 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.202 -15.840 -2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.506 -16.113 -1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.446 -19.153 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.192 -18.399 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.940 -19.648 -0.581 1.00 0.00 H new ATOM 569 N ILE A 37 0.202 -14.278 0.329 1.00 0.00 N ATOM 570 CA ILE A 37 0.237 -12.941 -0.251 1.00 0.00 C ATOM 571 C ILE A 37 1.499 -12.193 0.168 1.00 0.00 C ATOM 572 O ILE A 37 2.317 -11.816 -0.671 1.00 0.00 O ATOM 573 CB ILE A 37 -0.996 -12.115 0.162 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.281 -12.837 -0.249 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.939 -10.729 -0.462 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.465 -12.514 0.634 1.00 0.00 C ATOM 0 H ILE A 37 -0.672 -14.511 0.801 1.00 0.00 H new ATOM 0 HA ILE A 37 0.234 -13.067 -1.334 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.994 -12.004 1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.523 -12.573 -1.278 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.106 -13.913 -0.229 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.817 -10.158 -0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.039 -10.215 -0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.920 -10.819 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.340 -13.061 0.283 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.243 -12.804 1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.667 -11.444 0.595 1.00 0.00 H new ATOM 588 N ALA A 38 1.649 -11.981 1.471 1.00 0.00 N ATOM 589 CA ALA A 38 2.813 -11.282 2.002 1.00 0.00 C ATOM 590 C ALA A 38 4.104 -11.837 1.411 1.00 0.00 C ATOM 591 O ALA A 38 5.039 -11.090 1.126 1.00 0.00 O ATOM 592 CB ALA A 38 2.840 -11.380 3.520 1.00 0.00 C ATOM 0 H ALA A 38 0.979 -12.283 2.178 1.00 0.00 H new ATOM 0 HA ALA A 38 2.736 -10.232 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.714 -10.854 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.936 -10.929 3.930 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.889 -12.428 3.816 1.00 0.00 H new ATOM 598 N SER A 39 4.149 -13.153 1.230 1.00 0.00 N ATOM 599 CA SER A 39 5.328 -13.809 0.676 1.00 0.00 C ATOM 600 C SER A 39 5.712 -13.194 -0.666 1.00 0.00 C ATOM 601 O SER A 39 6.870 -12.844 -0.893 1.00 0.00 O ATOM 602 CB SER A 39 5.072 -15.309 0.509 1.00 0.00 C ATOM 603 OG SER A 39 6.287 -16.016 0.334 1.00 0.00 O ATOM 0 H SER A 39 3.383 -13.786 1.459 1.00 0.00 H new ATOM 0 HA SER A 39 6.155 -13.664 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.548 -15.692 1.385 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.423 -15.477 -0.350 1.00 0.00 H new ATOM 0 HG SER A 39 6.097 -16.972 0.231 1.00 0.00 H new ATOM 609 N TYR A 40 4.731 -13.066 -1.552 1.00 0.00 N ATOM 610 CA TYR A 40 4.965 -12.495 -2.874 1.00 0.00 C ATOM 611 C TYR A 40 5.547 -11.089 -2.765 1.00 0.00 C ATOM 612 O TYR A 40 6.618 -10.805 -3.303 1.00 0.00 O ATOM 613 CB TYR A 40 3.662 -12.458 -3.675 1.00 0.00 C ATOM 614 CG TYR A 40 3.409 -13.715 -4.477 1.00 0.00 C ATOM 615 CD1 TYR A 40 2.820 -14.830 -3.892 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.759 -13.788 -5.820 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.588 -15.979 -4.621 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.529 -14.934 -6.557 1.00 0.00 C ATOM 619 CZ TYR A 40 2.944 -16.027 -5.953 1.00 0.00 C ATOM 620 OH TYR A 40 2.713 -17.170 -6.683 1.00 0.00 O ATOM 0 H TYR A 40 3.767 -13.350 -1.380 1.00 0.00 H new ATOM 0 HA TYR A 40 5.685 -13.128 -3.392 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.829 -12.300 -2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.685 -11.604 -4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.539 -14.797 -2.850 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.219 -12.934 -6.296 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.130 -16.837 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.806 -14.973 -7.600 1.00 0.00 H new ATOM 0 HH TYR A 40 3.021 -17.038 -7.604 1.00 0.00 H new ATOM 630 N LEU A 41 4.835 -10.214 -2.065 1.00 0.00 N ATOM 631 CA LEU A 41 5.280 -8.835 -1.883 1.00 0.00 C ATOM 632 C LEU A 41 6.547 -8.781 -1.036 1.00 0.00 C ATOM 633 O LEU A 41 6.739 -9.597 -0.136 1.00 0.00 O ATOM 634 CB LEU A 41 4.177 -8.004 -1.226 1.00 0.00 C ATOM 635 CG LEU A 41 2.920 -7.773 -2.067 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.750 -7.378 -1.179 1.00 0.00 C ATOM 637 CD2 LEU A 41 3.174 -6.708 -3.123 1.00 0.00 C ATOM 0 H LEU A 41 3.947 -10.433 -1.614 1.00 0.00 H new ATOM 0 HA LEU A 41 5.503 -8.418 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.884 -8.495 -0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.593 -7.033 -0.956 1.00 0.00 H new ATOM 0 HG LEU A 41 2.667 -8.705 -2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.864 -7.218 -1.794 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.554 -8.174 -0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.992 -6.459 -0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.269 -6.557 -3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 41 3.451 -5.773 -2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 41 3.983 -7.031 -3.778 1.00 0.00 H new ATOM 649 N GLU A 42 7.407 -7.809 -1.329 1.00 0.00 N ATOM 650 CA GLU A 42 8.655 -7.647 -0.593 1.00 0.00 C ATOM 651 C GLU A 42 8.604 -6.409 0.298 1.00 0.00 C ATOM 652 O GLU A 42 9.305 -6.328 1.307 1.00 0.00 O ATOM 653 CB GLU A 42 9.835 -7.544 -1.561 1.00 0.00 C ATOM 654 CG GLU A 42 9.670 -6.455 -2.608 1.00 0.00 C ATOM 655 CD GLU A 42 10.779 -6.467 -3.642 1.00 0.00 C ATOM 656 OE1 GLU A 42 11.276 -7.565 -3.967 1.00 0.00 O ATOM 657 OE2 GLU A 42 11.149 -5.377 -4.128 1.00 0.00 O ATOM 0 H GLU A 42 7.262 -7.123 -2.070 1.00 0.00 H new ATOM 0 HA GLU A 42 8.790 -8.524 0.040 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.745 -7.354 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.967 -8.502 -2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.710 -6.580 -3.109 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.648 -5.483 -2.115 1.00 0.00 H new ATOM 664 N ARG A 43 7.771 -5.447 -0.084 1.00 0.00 N ATOM 665 CA ARG A 43 7.629 -4.212 0.678 1.00 0.00 C ATOM 666 C ARG A 43 6.749 -4.428 1.905 1.00 0.00 C ATOM 667 O ARG A 43 7.194 -4.257 3.040 1.00 0.00 O ATOM 668 CB ARG A 43 7.035 -3.110 -0.201 1.00 0.00 C ATOM 669 CG ARG A 43 7.978 -2.624 -1.290 1.00 0.00 C ATOM 670 CD ARG A 43 9.068 -1.728 -0.723 1.00 0.00 C ATOM 671 NE ARG A 43 8.529 -0.477 -0.196 1.00 0.00 N ATOM 672 CZ ARG A 43 9.225 0.360 0.563 1.00 0.00 C ATOM 673 NH1 ARG A 43 10.482 0.084 0.883 1.00 0.00 N ATOM 674 NH2 ARG A 43 8.665 1.481 1.004 1.00 0.00 N ATOM 0 H ARG A 43 7.184 -5.499 -0.917 1.00 0.00 H new ATOM 0 HA ARG A 43 8.620 -3.906 1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.120 -3.480 -0.663 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.755 -2.266 0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.432 -3.480 -1.789 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.413 -2.078 -2.045 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.597 -2.257 0.070 1.00 0.00 H new ATOM 0 HD3 ARG A 43 9.798 -1.509 -1.502 1.00 0.00 H new ATOM 0 HE ARG A 43 7.565 -0.233 -0.424 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.917 -0.774 0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.013 0.730 1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.699 1.699 0.759 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.201 2.124 1.587 1.00 0.00 H new ATOM 688 N LYS A 44 5.496 -4.806 1.670 1.00 0.00 N ATOM 689 CA LYS A 44 4.552 -5.046 2.754 1.00 0.00 C ATOM 690 C LYS A 44 4.959 -6.271 3.568 1.00 0.00 C ATOM 691 O LYS A 44 5.903 -6.977 3.214 1.00 0.00 O ATOM 692 CB LYS A 44 3.140 -5.237 2.196 1.00 0.00 C ATOM 693 CG LYS A 44 2.476 -3.941 1.765 1.00 0.00 C ATOM 694 CD LYS A 44 1.953 -3.159 2.958 1.00 0.00 C ATOM 695 CE LYS A 44 1.368 -1.821 2.534 1.00 0.00 C ATOM 696 NZ LYS A 44 0.971 -0.992 3.706 1.00 0.00 N ATOM 0 H LYS A 44 5.111 -4.953 0.737 1.00 0.00 H new ATOM 0 HA LYS A 44 4.561 -4.176 3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.184 -5.914 1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.521 -5.718 2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.191 -3.330 1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.654 -4.161 1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.190 -3.744 3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.762 -2.994 3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.100 -1.278 1.936 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.499 -1.990 1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.313 -0.019 3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.065 -0.986 3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.388 -1.392 4.571 1.00 0.00 H new ATOM 710 N SER A 45 4.239 -6.518 4.657 1.00 0.00 N ATOM 711 CA SER A 45 4.527 -7.656 5.522 1.00 0.00 C ATOM 712 C SER A 45 3.251 -8.427 5.849 1.00 0.00 C ATOM 713 O SER A 45 2.158 -8.045 5.431 1.00 0.00 O ATOM 714 CB SER A 45 5.197 -7.185 6.814 1.00 0.00 C ATOM 715 OG SER A 45 5.984 -6.028 6.589 1.00 0.00 O ATOM 0 H SER A 45 3.452 -5.945 4.962 1.00 0.00 H new ATOM 0 HA SER A 45 5.207 -8.322 4.990 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.436 -6.971 7.564 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.823 -7.982 7.214 1.00 0.00 H new ATOM 0 HG SER A 45 5.653 -5.293 7.147 1.00 0.00 H new ATOM 721 N VAL A 46 3.399 -9.514 6.600 1.00 0.00 N ATOM 722 CA VAL A 46 2.260 -10.339 6.985 1.00 0.00 C ATOM 723 C VAL A 46 1.343 -9.592 7.948 1.00 0.00 C ATOM 724 O VAL A 46 0.158 -9.389 7.683 1.00 0.00 O ATOM 725 CB VAL A 46 2.717 -11.653 7.642 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.717 -12.097 8.699 1.00 0.00 C ATOM 727 CG2 VAL A 46 2.909 -12.736 6.591 1.00 0.00 C ATOM 0 H VAL A 46 4.297 -9.844 6.954 1.00 0.00 H new ATOM 0 HA VAL A 46 1.712 -10.571 6.072 1.00 0.00 H new ATOM 0 HB VAL A 46 3.675 -11.480 8.132 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.057 -13.028 9.153 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.634 -11.328 9.467 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.743 -12.254 8.235 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.232 -13.658 7.074 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.967 -12.910 6.071 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.666 -12.417 5.874 1.00 0.00 H new ATOM 737 N PRO A 47 1.902 -9.174 9.093 1.00 0.00 N ATOM 738 CA PRO A 47 1.152 -8.444 10.119 1.00 0.00 C ATOM 739 C PRO A 47 0.780 -7.034 9.672 1.00 0.00 C ATOM 740 O PRO A 47 -0.007 -6.351 10.328 1.00 0.00 O ATOM 741 CB PRO A 47 2.125 -8.391 11.299 1.00 0.00 C ATOM 742 CG PRO A 47 3.476 -8.502 10.681 1.00 0.00 C ATOM 743 CD PRO A 47 3.309 -9.382 9.474 1.00 0.00 C ATOM 0 HA PRO A 47 0.204 -8.928 10.352 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.020 -7.461 11.857 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.942 -9.205 12.000 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.858 -7.521 10.399 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.191 -8.933 11.382 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.989 -9.097 8.671 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.512 -10.427 9.707 1.00 0.00 H new ATOM 751 N ASP A 48 1.350 -6.604 8.551 1.00 0.00 N ATOM 752 CA ASP A 48 1.077 -5.276 8.015 1.00 0.00 C ATOM 753 C ASP A 48 -0.181 -5.286 7.152 1.00 0.00 C ATOM 754 O ASP A 48 -0.963 -4.334 7.166 1.00 0.00 O ATOM 755 CB ASP A 48 2.268 -4.780 7.195 1.00 0.00 C ATOM 756 CG ASP A 48 3.320 -4.104 8.053 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.155 -2.906 8.362 1.00 0.00 O ATOM 758 OD2 ASP A 48 4.310 -4.775 8.416 1.00 0.00 O ATOM 0 H ASP A 48 2.004 -7.156 7.996 1.00 0.00 H new ATOM 0 HA ASP A 48 0.915 -4.599 8.854 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.718 -5.621 6.668 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.917 -4.080 6.437 1.00 0.00 H new ATOM 763 N CYS A 49 -0.370 -6.367 6.403 1.00 0.00 N ATOM 764 CA CYS A 49 -1.532 -6.500 5.532 1.00 0.00 C ATOM 765 C CYS A 49 -2.796 -6.755 6.348 1.00 0.00 C ATOM 766 O CYS A 49 -3.837 -6.142 6.107 1.00 0.00 O ATOM 767 CB CYS A 49 -1.318 -7.637 4.532 1.00 0.00 C ATOM 768 SG CYS A 49 -1.353 -9.288 5.271 1.00 0.00 S ATOM 0 H CYS A 49 0.266 -7.164 6.382 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.656 -5.565 4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.088 -7.579 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.359 -7.493 4.035 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.687 -9.278 6.387 1.00 0.00 H new ATOM 774 N VAL A 50 -2.698 -7.664 7.312 1.00 0.00 N ATOM 775 CA VAL A 50 -3.834 -8.002 8.163 1.00 0.00 C ATOM 776 C VAL A 50 -4.620 -6.753 8.549 1.00 0.00 C ATOM 777 O VAL A 50 -5.850 -6.736 8.485 1.00 0.00 O ATOM 778 CB VAL A 50 -3.379 -8.726 9.444 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.540 -8.865 10.418 1.00 0.00 C ATOM 780 CG2 VAL A 50 -2.788 -10.085 9.106 1.00 0.00 C ATOM 0 H VAL A 50 -1.844 -8.180 7.524 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.476 -8.669 7.587 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.603 -8.129 9.924 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.201 -9.379 11.317 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -4.912 -7.876 10.684 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.340 -9.440 9.951 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.472 -10.582 10.023 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.540 -10.694 8.603 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -1.928 -9.955 8.449 1.00 0.00 H new ATOM 790 N LEU A 51 -3.903 -5.709 8.950 1.00 0.00 N ATOM 791 CA LEU A 51 -4.534 -4.455 9.346 1.00 0.00 C ATOM 792 C LEU A 51 -5.577 -4.023 8.322 1.00 0.00 C ATOM 793 O LEU A 51 -6.683 -3.616 8.680 1.00 0.00 O ATOM 794 CB LEU A 51 -3.478 -3.360 9.510 1.00 0.00 C ATOM 795 CG LEU A 51 -2.838 -3.246 10.894 1.00 0.00 C ATOM 796 CD1 LEU A 51 -1.794 -4.334 11.090 1.00 0.00 C ATOM 797 CD2 LEU A 51 -2.218 -1.869 11.083 1.00 0.00 C ATOM 0 H LEU A 51 -2.885 -5.706 9.009 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.035 -4.614 10.301 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.688 -3.533 8.780 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.936 -2.402 9.263 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.616 -3.378 11.645 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.349 -4.237 12.080 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.266 -5.312 10.998 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.017 -4.234 10.332 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.767 -1.806 12.073 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.452 -1.708 10.325 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.990 -1.106 10.987 1.00 0.00 H new ATOM 809 N TYR A 52 -5.219 -4.115 7.046 1.00 0.00 N ATOM 810 CA TYR A 52 -6.124 -3.732 5.968 1.00 0.00 C ATOM 811 C TYR A 52 -7.293 -4.708 5.867 1.00 0.00 C ATOM 812 O TYR A 52 -8.456 -4.306 5.899 1.00 0.00 O ATOM 813 CB TYR A 52 -5.373 -3.679 4.637 1.00 0.00 C ATOM 814 CG TYR A 52 -6.280 -3.546 3.435 1.00 0.00 C ATOM 815 CD1 TYR A 52 -6.669 -2.296 2.969 1.00 0.00 C ATOM 816 CD2 TYR A 52 -6.748 -4.669 2.765 1.00 0.00 C ATOM 817 CE1 TYR A 52 -7.498 -2.169 1.871 1.00 0.00 C ATOM 818 CE2 TYR A 52 -7.576 -4.552 1.665 1.00 0.00 C ATOM 819 CZ TYR A 52 -7.948 -3.300 1.222 1.00 0.00 C ATOM 820 OH TYR A 52 -8.774 -3.179 0.128 1.00 0.00 O ATOM 0 H TYR A 52 -4.309 -4.451 6.733 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.519 -2.741 6.194 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.680 -2.838 4.654 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.774 -4.583 4.531 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.317 -1.408 3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.460 -5.651 3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.792 -1.190 1.523 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.930 -5.436 1.155 1.00 0.00 H new ATOM 0 HH TYR A 52 -8.999 -4.070 -0.212 1.00 0.00 H new ATOM 830 N TYR A 53 -6.974 -5.991 5.744 1.00 0.00 N ATOM 831 CA TYR A 53 -7.996 -7.026 5.636 1.00 0.00 C ATOM 832 C TYR A 53 -9.081 -6.832 6.691 1.00 0.00 C ATOM 833 O TYR A 53 -10.267 -7.030 6.422 1.00 0.00 O ATOM 834 CB TYR A 53 -7.366 -8.413 5.785 1.00 0.00 C ATOM 835 CG TYR A 53 -8.374 -9.539 5.769 1.00 0.00 C ATOM 836 CD1 TYR A 53 -8.955 -9.962 4.580 1.00 0.00 C ATOM 837 CD2 TYR A 53 -8.743 -10.184 6.943 1.00 0.00 C ATOM 838 CE1 TYR A 53 -9.876 -10.990 4.561 1.00 0.00 C ATOM 839 CE2 TYR A 53 -9.662 -11.215 6.934 1.00 0.00 C ATOM 840 CZ TYR A 53 -10.226 -11.615 5.740 1.00 0.00 C ATOM 841 OH TYR A 53 -11.143 -12.641 5.725 1.00 0.00 O ATOM 0 H TYR A 53 -6.016 -6.340 5.717 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.454 -6.947 4.650 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.649 -8.566 4.978 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -6.806 -8.450 6.720 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.681 -9.478 3.654 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.303 -9.874 7.879 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -10.320 -11.303 3.628 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.938 -11.705 7.856 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.277 -12.973 6.637 1.00 0.00 H new ATOM 851 N TYR A 54 -8.667 -6.444 7.892 1.00 0.00 N ATOM 852 CA TYR A 54 -9.602 -6.224 8.989 1.00 0.00 C ATOM 853 C TYR A 54 -10.638 -5.167 8.618 1.00 0.00 C ATOM 854 O TYR A 54 -11.842 -5.382 8.765 1.00 0.00 O ATOM 855 CB TYR A 54 -8.850 -5.797 10.250 1.00 0.00 C ATOM 856 CG TYR A 54 -8.407 -6.957 11.114 1.00 0.00 C ATOM 857 CD1 TYR A 54 -7.763 -8.056 10.558 1.00 0.00 C ATOM 858 CD2 TYR A 54 -8.634 -6.955 12.484 1.00 0.00 C ATOM 859 CE1 TYR A 54 -7.358 -9.118 11.342 1.00 0.00 C ATOM 860 CE2 TYR A 54 -8.231 -8.012 13.277 1.00 0.00 C ATOM 861 CZ TYR A 54 -7.593 -9.091 12.701 1.00 0.00 C ATOM 862 OH TYR A 54 -7.191 -10.148 13.487 1.00 0.00 O ATOM 0 H TYR A 54 -7.690 -6.275 8.131 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.121 -7.162 9.184 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.975 -5.215 9.961 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.490 -5.140 10.839 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.576 -8.080 9.495 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.134 -6.112 12.938 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.860 -9.965 10.894 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -8.414 -7.994 14.341 1.00 0.00 H new ATOM 0 HH TYR A 54 -7.431 -9.971 14.421 1.00 0.00 H new ATOM 872 N LEU A 55 -10.161 -4.025 8.137 1.00 0.00 N ATOM 873 CA LEU A 55 -11.045 -2.932 7.743 1.00 0.00 C ATOM 874 C LEU A 55 -12.108 -3.418 6.763 1.00 0.00 C ATOM 875 O LEU A 55 -13.306 -3.304 7.023 1.00 0.00 O ATOM 876 CB LEU A 55 -10.235 -1.797 7.114 1.00 0.00 C ATOM 877 CG LEU A 55 -9.720 -0.726 8.077 1.00 0.00 C ATOM 878 CD1 LEU A 55 -8.394 -1.151 8.687 1.00 0.00 C ATOM 879 CD2 LEU A 55 -9.578 0.609 7.363 1.00 0.00 C ATOM 0 H LEU A 55 -9.168 -3.831 8.010 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.545 -2.561 8.638 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -9.381 -2.232 6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -10.853 -1.311 6.359 1.00 0.00 H new ATOM 0 HG LEU A 55 -10.445 -0.609 8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.043 -0.377 9.369 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -8.528 -2.084 9.234 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.659 -1.297 7.895 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -9.211 1.359 8.063 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.873 0.507 6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -10.548 0.919 6.975 1.00 0.00 H new ATOM 891 N THR A 56 -11.662 -3.961 5.635 1.00 0.00 N ATOM 892 CA THR A 56 -12.574 -4.466 4.617 1.00 0.00 C ATOM 893 C THR A 56 -13.525 -5.506 5.196 1.00 0.00 C ATOM 894 O THR A 56 -14.741 -5.318 5.199 1.00 0.00 O ATOM 895 CB THR A 56 -11.807 -5.089 3.435 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.855 -6.043 3.917 1.00 0.00 O ATOM 897 CG2 THR A 56 -11.093 -4.016 2.627 1.00 0.00 C ATOM 0 H THR A 56 -10.674 -4.062 5.403 1.00 0.00 H new ATOM 0 HA THR A 56 -13.150 -3.613 4.258 1.00 0.00 H new ATOM 0 HB THR A 56 -12.527 -5.590 2.788 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.988 -6.181 4.878 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.559 -4.480 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.824 -3.308 2.236 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.384 -3.490 3.267 1.00 0.00 H new