USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 412 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 39 CYS SG : rot -156:sc= -0.215 USER MOD Set 1.2: A 42 CYS SG : rot 34:sc= 0.905 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.79! C(o=-8.6!,f=-7.4!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -4.33! C(o=-7.4!,f=-9.1!) USER MOD Set 2.1: A 24 CYS SG : rot 152:sc= 0.271 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -3.93! C(o=-15!,f=-8.4!) USER MOD Set 2.3: A 27 CYS SG : rot -41:sc= -1.16! USER MOD Set 2.4: A 51 CYS SG : rot 160:sc= -1.71 USER MOD Set 2.5: A 54 CYS SG : rot -106:sc= -1.82! USER MOD Single : A 18 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.012) USER MOD Single : A 19 HIS : no HD1:sc= -0.351 K(o=-0.35,f=-2.3!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.18 X(o=-2.2,f=-2.2) USER MOD Single : A 40 GLN : amide:sc= -1.04 X(o=-1,f=-0.89) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -96:sc= 1.06 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.351 USER MOD Single : A 59 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.0048) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.476 K(o=-0.48,f=-2.7) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.741 7.861 7.424 1.00 0.00 N ATOM 214 CA GLN A 18 7.671 6.648 8.231 1.00 0.00 C ATOM 215 C GLN A 18 6.236 6.366 8.666 1.00 0.00 C ATOM 216 O GLN A 18 5.730 6.978 9.607 1.00 0.00 O ATOM 217 CB GLN A 18 8.573 6.774 9.459 1.00 0.00 C ATOM 218 CG GLN A 18 8.599 8.173 10.054 1.00 0.00 C ATOM 219 CD GLN A 18 9.158 8.197 11.463 1.00 0.00 C ATOM 220 OE1 GLN A 18 10.087 8.948 11.762 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.593 7.374 12.339 1.00 0.00 N ATOM 0 HA GLN A 18 8.017 5.815 7.619 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.236 6.071 10.220 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.588 6.486 9.185 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.199 8.823 9.418 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.588 8.580 10.061 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.825 6.769 12.048 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.927 7.347 13.302 1.00 0.00 H new ATOM 230 N HIS A 19 5.586 5.436 7.974 1.00 0.00 N ATOM 231 CA HIS A 19 4.209 5.072 8.290 1.00 0.00 C ATOM 232 C HIS A 19 4.164 4.012 9.386 1.00 0.00 C ATOM 233 O HIS A 19 4.599 2.878 9.186 1.00 0.00 O ATOM 234 CB HIS A 19 3.495 4.558 7.038 1.00 0.00 C ATOM 235 CG HIS A 19 3.581 5.495 5.873 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.562 6.356 5.523 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.573 5.704 4.976 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.923 7.053 4.461 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.139 6.677 4.109 1.00 0.00 N ATOM 0 H HIS A 19 5.990 4.921 7.192 1.00 0.00 H new ATOM 0 HA HIS A 19 3.698 5.964 8.651 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.924 3.597 6.754 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.446 4.381 7.275 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.528 5.200 4.947 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.325 7.803 3.965 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.670 7.049 3.321 1.00 0.00 H new ATOM 247 N VAL A 20 3.636 4.390 10.546 1.00 0.00 N ATOM 248 CA VAL A 20 3.535 3.473 11.675 1.00 0.00 C ATOM 249 C VAL A 20 2.171 2.792 11.709 1.00 0.00 C ATOM 250 O VAL A 20 1.145 3.421 11.451 1.00 0.00 O ATOM 251 CB VAL A 20 3.766 4.200 13.013 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.644 3.230 14.177 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.125 4.884 13.018 1.00 0.00 C ATOM 0 H VAL A 20 3.272 5.325 10.728 1.00 0.00 H new ATOM 0 HA VAL A 20 4.312 2.720 11.541 1.00 0.00 H new ATOM 0 HB VAL A 20 2.998 4.965 13.128 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.810 3.763 15.113 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.646 2.791 14.182 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.388 2.440 14.072 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.273 5.393 13.970 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.908 4.138 12.880 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.169 5.611 12.207 1.00 0.00 H new ATOM 263 N GLY A 21 2.167 1.502 12.029 1.00 0.00 N ATOM 264 CA GLY A 21 0.923 0.757 12.092 1.00 0.00 C ATOM 265 C GLY A 21 0.642 -0.010 10.815 1.00 0.00 C ATOM 266 O GLY A 21 -0.074 -1.011 10.828 1.00 0.00 O ATOM 0 H GLY A 21 3.003 0.959 12.246 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.962 0.060 12.930 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.100 1.445 12.288 1.00 0.00 H new ATOM 270 N PHE A 22 1.206 0.461 9.707 1.00 0.00 N ATOM 271 CA PHE A 22 1.010 -0.185 8.415 1.00 0.00 C ATOM 272 C PHE A 22 2.223 -1.032 8.041 1.00 0.00 C ATOM 273 O PHE A 22 3.357 -0.553 8.055 1.00 0.00 O ATOM 274 CB PHE A 22 0.751 0.863 7.331 1.00 0.00 C ATOM 275 CG PHE A 22 -0.395 1.782 7.646 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.203 2.905 8.434 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.664 1.522 7.153 1.00 0.00 C ATOM 278 CE1 PHE A 22 -1.256 3.751 8.726 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.720 2.365 7.442 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.516 3.482 8.229 1.00 0.00 C ATOM 0 H PHE A 22 1.802 1.288 9.679 1.00 0.00 H new ATOM 0 HA PHE A 22 0.142 -0.840 8.492 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.654 1.457 7.188 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.551 0.356 6.387 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.780 3.122 8.824 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.829 0.651 6.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.094 4.622 9.343 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.704 2.151 7.053 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.340 4.143 8.455 1.00 0.00 H new ATOM 290 N LYS A 23 1.975 -2.294 7.706 1.00 0.00 N ATOM 291 CA LYS A 23 3.045 -3.209 7.327 1.00 0.00 C ATOM 292 C LYS A 23 2.851 -3.712 5.900 1.00 0.00 C ATOM 293 O LYS A 23 1.723 -3.931 5.456 1.00 0.00 O ATOM 294 CB LYS A 23 3.096 -4.394 8.294 1.00 0.00 C ATOM 295 CG LYS A 23 4.096 -5.465 7.892 1.00 0.00 C ATOM 296 CD LYS A 23 3.630 -6.849 8.310 1.00 0.00 C ATOM 297 CE LYS A 23 4.793 -7.825 8.401 1.00 0.00 C ATOM 298 NZ LYS A 23 5.368 -7.877 9.774 1.00 0.00 N ATOM 0 H LYS A 23 1.042 -2.706 7.689 1.00 0.00 H new ATOM 0 HA LYS A 23 3.989 -2.666 7.377 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.348 -4.029 9.290 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.104 -4.841 8.360 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.242 -5.440 6.812 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.062 -5.252 8.350 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.128 -6.789 9.276 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.898 -7.220 7.593 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.456 -8.820 8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.569 -7.532 7.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.158 -8.553 9.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.713 -6.933 10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.635 -8.181 10.446 1.00 0.00 H new ATOM 312 N CYS A 24 3.957 -3.894 5.186 1.00 0.00 N ATOM 313 CA CYS A 24 3.909 -4.371 3.810 1.00 0.00 C ATOM 314 C CYS A 24 3.414 -5.814 3.751 1.00 0.00 C ATOM 315 O CYS A 24 3.822 -6.654 4.553 1.00 0.00 O ATOM 316 CB CYS A 24 5.292 -4.269 3.164 1.00 0.00 C ATOM 317 SG CYS A 24 5.318 -4.690 1.392 1.00 0.00 S ATOM 0 H CYS A 24 4.898 -3.718 5.538 1.00 0.00 H new ATOM 0 HA CYS A 24 3.210 -3.742 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.666 -3.253 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.978 -4.930 3.694 1.00 0.00 H new ATOM 0 HG CYS A 24 6.286 -4.048 0.808 1.00 0.00 H new ATOM 322 N ASP A 25 2.533 -6.093 2.797 1.00 0.00 N ATOM 323 CA ASP A 25 1.983 -7.434 2.632 1.00 0.00 C ATOM 324 C ASP A 25 2.844 -8.261 1.683 1.00 0.00 C ATOM 325 O ASP A 25 2.714 -9.483 1.618 1.00 0.00 O ATOM 326 CB ASP A 25 0.549 -7.359 2.107 1.00 0.00 C ATOM 327 CG ASP A 25 -0.178 -8.685 2.216 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.598 -9.041 3.336 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.326 -9.366 1.180 1.00 0.00 O ATOM 0 H ASP A 25 2.184 -5.409 2.126 1.00 0.00 H new ATOM 0 HA ASP A 25 1.979 -7.921 3.607 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.000 -6.600 2.665 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.563 -7.040 1.065 1.00 0.00 H new ATOM 334 N ASN A 26 3.722 -7.586 0.948 1.00 0.00 N ATOM 335 CA ASN A 26 4.602 -8.259 0.000 1.00 0.00 C ATOM 336 C ASN A 26 5.795 -8.886 0.716 1.00 0.00 C ATOM 337 O ASN A 26 5.948 -10.107 0.739 1.00 0.00 O ATOM 338 CB ASN A 26 5.092 -7.272 -1.062 1.00 0.00 C ATOM 339 CG ASN A 26 6.037 -7.917 -2.058 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.253 -8.214 -1.612 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.679 -8.145 -3.213 1.00 0.00 N flip ATOM 0 H ASN A 26 3.843 -6.574 0.991 1.00 0.00 H new ATOM 0 HA ASN A 26 4.034 -9.052 -0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.235 -6.859 -1.594 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.596 -6.438 -0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.735 -7.900 -3.512 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.326 -8.579 -3.871 1.00 0.00 H new ATOM 348 N CYS A 27 6.638 -8.041 1.301 1.00 0.00 N ATOM 349 CA CYS A 27 7.817 -8.510 2.018 1.00 0.00 C ATOM 350 C CYS A 27 7.537 -8.615 3.515 1.00 0.00 C ATOM 351 O CYS A 27 7.845 -9.626 4.145 1.00 0.00 O ATOM 352 CB CYS A 27 8.997 -7.568 1.774 1.00 0.00 C ATOM 353 SG CYS A 27 8.676 -5.837 2.243 1.00 0.00 S ATOM 0 H CYS A 27 6.526 -7.027 1.292 1.00 0.00 H new ATOM 0 HA CYS A 27 8.069 -9.502 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.859 -7.931 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.264 -7.604 0.718 1.00 0.00 H new ATOM 0 HG CYS A 27 7.471 -5.507 1.884 1.00 0.00 H new ATOM 358 N GLY A 28 6.950 -7.563 4.077 1.00 0.00 N ATOM 359 CA GLY A 28 6.638 -7.557 5.494 1.00 0.00 C ATOM 360 C GLY A 28 7.370 -6.463 6.244 1.00 0.00 C ATOM 361 O GLY A 28 7.508 -6.524 7.466 1.00 0.00 O ATOM 0 H GLY A 28 6.685 -6.715 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.564 -7.427 5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.897 -8.524 5.924 1.00 0.00 H new ATOM 365 N ILE A 29 7.843 -5.460 5.512 1.00 0.00 N ATOM 366 CA ILE A 29 8.566 -4.348 6.116 1.00 0.00 C ATOM 367 C ILE A 29 7.630 -3.460 6.929 1.00 0.00 C ATOM 368 O ILE A 29 6.639 -2.946 6.409 1.00 0.00 O ATOM 369 CB ILE A 29 9.272 -3.489 5.050 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.001 -2.316 5.709 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.267 -2.987 4.024 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.208 -1.841 4.930 1.00 0.00 C ATOM 0 H ILE A 29 7.738 -5.395 4.499 1.00 0.00 H new ATOM 0 HA ILE A 29 9.317 -4.782 6.776 1.00 0.00 H new ATOM 0 HB ILE A 29 10.009 -4.107 4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.305 -1.486 5.827 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.317 -2.611 6.710 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.781 -2.382 3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.790 -3.837 3.536 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.509 -2.382 4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.675 -1.008 5.455 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.924 -2.657 4.835 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.895 -1.515 3.938 1.00 0.00 H new ATOM 384 N GLU A 30 7.952 -3.282 8.206 1.00 0.00 N ATOM 385 CA GLU A 30 7.139 -2.455 9.090 1.00 0.00 C ATOM 386 C GLU A 30 7.990 -1.851 10.204 1.00 0.00 C ATOM 387 O GLU A 30 8.805 -2.526 10.832 1.00 0.00 O ATOM 388 CB GLU A 30 6.001 -3.280 9.694 1.00 0.00 C ATOM 389 CG GLU A 30 5.402 -2.666 10.948 1.00 0.00 C ATOM 390 CD GLU A 30 4.442 -3.602 11.656 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.630 -4.833 11.551 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.504 -3.106 12.314 1.00 0.00 O ATOM 0 H GLU A 30 8.769 -3.699 8.651 1.00 0.00 H new ATOM 0 HA GLU A 30 6.715 -1.644 8.498 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.215 -3.400 8.948 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.372 -4.277 9.930 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.205 -2.390 11.632 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.879 -1.747 10.684 1.00 0.00 H new ATOM 399 N PRO A 31 7.796 -0.547 10.455 1.00 0.00 N ATOM 400 CA PRO A 31 6.829 0.266 9.713 1.00 0.00 C ATOM 401 C PRO A 31 7.259 0.507 8.270 1.00 0.00 C ATOM 402 O PRO A 31 8.425 0.319 7.921 1.00 0.00 O ATOM 403 CB PRO A 31 6.803 1.584 10.491 1.00 0.00 C ATOM 404 CG PRO A 31 8.131 1.653 11.163 1.00 0.00 C ATOM 405 CD PRO A 31 8.508 0.232 11.481 1.00 0.00 C ATOM 0 HA PRO A 31 5.857 -0.222 9.641 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.651 2.434 9.825 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.990 1.599 11.217 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.873 2.118 10.514 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.079 2.255 12.070 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.586 0.080 11.425 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.198 -0.051 12.487 1.00 0.00 H new ATOM 413 N ILE A 32 6.312 0.925 7.437 1.00 0.00 N ATOM 414 CA ILE A 32 6.595 1.193 6.033 1.00 0.00 C ATOM 415 C ILE A 32 7.169 2.594 5.845 1.00 0.00 C ATOM 416 O ILE A 32 6.534 3.587 6.199 1.00 0.00 O ATOM 417 CB ILE A 32 5.330 1.049 5.166 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.803 -0.387 5.230 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.625 1.447 3.728 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.387 -0.533 4.720 1.00 0.00 C ATOM 0 H ILE A 32 5.342 1.085 7.710 1.00 0.00 H new ATOM 0 HA ILE A 32 7.331 0.455 5.714 1.00 0.00 H new ATOM 0 HB ILE A 32 4.562 1.716 5.556 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.459 -1.033 4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.847 -0.736 6.262 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.721 1.340 3.128 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.959 2.484 3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.406 0.803 3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.079 -1.576 4.795 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.719 0.086 5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.341 -0.215 3.678 1.00 0.00 H new ATOM 432 N GLN A 33 8.372 2.664 5.285 1.00 0.00 N ATOM 433 CA GLN A 33 9.030 3.944 5.049 1.00 0.00 C ATOM 434 C GLN A 33 8.815 4.410 3.613 1.00 0.00 C ATOM 435 O GLN A 33 8.674 3.598 2.700 1.00 0.00 O ATOM 436 CB GLN A 33 10.527 3.833 5.342 1.00 0.00 C ATOM 437 CG GLN A 33 10.855 3.795 6.826 1.00 0.00 C ATOM 438 CD GLN A 33 12.317 3.496 7.094 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.205 4.188 6.596 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.575 2.459 7.883 1.00 0.00 N ATOM 0 H GLN A 33 8.911 1.851 4.987 1.00 0.00 H new ATOM 0 HA GLN A 33 8.588 4.680 5.721 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.915 2.931 4.869 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.042 4.679 4.886 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.596 4.753 7.276 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.239 3.038 7.311 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.808 1.913 8.274 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.540 2.209 8.097 1.00 0.00 H new ATOM 449 N GLY A 34 8.790 5.726 3.420 1.00 0.00 N ATOM 450 CA GLY A 34 8.591 6.278 2.093 1.00 0.00 C ATOM 451 C GLY A 34 7.126 6.357 1.712 1.00 0.00 C ATOM 452 O GLY A 34 6.340 7.034 2.376 1.00 0.00 O ATOM 0 H GLY A 34 8.904 6.419 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.029 7.275 2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.120 5.664 1.364 1.00 0.00 H new ATOM 456 N VAL A 35 6.756 5.665 0.639 1.00 0.00 N ATOM 457 CA VAL A 35 5.376 5.661 0.170 1.00 0.00 C ATOM 458 C VAL A 35 4.692 4.336 0.489 1.00 0.00 C ATOM 459 O VAL A 35 5.274 3.266 0.310 1.00 0.00 O ATOM 460 CB VAL A 35 5.298 5.914 -1.348 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.849 5.958 -1.808 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.021 7.202 -1.710 1.00 0.00 C ATOM 0 H VAL A 35 7.393 5.100 0.078 1.00 0.00 H new ATOM 0 HA VAL A 35 4.862 6.468 0.692 1.00 0.00 H new ATOM 0 HB VAL A 35 5.792 5.090 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.814 6.138 -2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.367 5.007 -1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.327 6.761 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.956 7.366 -2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.558 8.039 -1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.068 7.126 -1.417 1.00 0.00 H new ATOM 472 N ARG A 36 3.452 4.416 0.962 1.00 0.00 N ATOM 473 CA ARG A 36 2.688 3.223 1.307 1.00 0.00 C ATOM 474 C ARG A 36 1.623 2.936 0.252 1.00 0.00 C ATOM 475 O ARG A 36 0.518 3.476 0.308 1.00 0.00 O ATOM 476 CB ARG A 36 2.031 3.392 2.678 1.00 0.00 C ATOM 477 CG ARG A 36 0.976 2.340 2.981 1.00 0.00 C ATOM 478 CD ARG A 36 0.682 2.260 4.471 1.00 0.00 C ATOM 479 NE ARG A 36 0.156 3.518 4.993 1.00 0.00 N ATOM 480 CZ ARG A 36 -1.111 3.896 4.862 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.977 3.117 4.229 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.514 5.056 5.365 1.00 0.00 N ATOM 0 H ARG A 36 2.956 5.294 1.115 1.00 0.00 H new ATOM 0 HA ARG A 36 3.376 2.378 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.802 3.354 3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.574 4.380 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.059 2.576 2.440 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.316 1.368 2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.037 1.462 4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.594 1.998 5.007 1.00 0.00 H new ATOM 0 HE ARG A 36 0.796 4.141 5.485 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.671 2.225 3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.949 3.410 4.130 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.851 5.658 5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.487 5.345 5.264 1.00 0.00 H new ATOM 496 N TRP A 37 1.964 2.083 -0.708 1.00 0.00 N ATOM 497 CA TRP A 37 1.037 1.725 -1.775 1.00 0.00 C ATOM 498 C TRP A 37 -0.159 0.957 -1.223 1.00 0.00 C ATOM 499 O TRP A 37 -0.102 -0.261 -1.050 1.00 0.00 O ATOM 500 CB TRP A 37 1.750 0.887 -2.838 1.00 0.00 C ATOM 501 CG TRP A 37 2.717 1.677 -3.667 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.047 1.862 -3.420 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.428 2.388 -4.875 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.603 2.647 -4.402 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.630 2.981 -5.307 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.271 2.580 -5.635 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.706 3.753 -6.463 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.348 3.346 -6.783 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.558 3.924 -7.188 1.00 0.00 C ATOM 0 H TRP A 37 2.874 1.627 -0.769 1.00 0.00 H new ATOM 0 HA TRP A 37 0.674 2.646 -2.231 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.283 0.071 -2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 37 1.006 0.435 -3.493 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.583 1.452 -2.577 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.581 2.934 -4.449 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.334 2.138 -5.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.637 4.201 -6.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.460 3.502 -7.378 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.585 4.516 -8.091 1.00 0.00 H new ATOM 520 N HIS A 38 -1.243 1.676 -0.948 1.00 0.00 N ATOM 521 CA HIS A 38 -2.454 1.062 -0.416 1.00 0.00 C ATOM 522 C HIS A 38 -3.408 0.678 -1.543 1.00 0.00 C ATOM 523 O HIS A 38 -3.826 1.525 -2.333 1.00 0.00 O ATOM 524 CB HIS A 38 -3.150 2.015 0.556 1.00 0.00 C ATOM 525 CG HIS A 38 -4.641 1.872 0.570 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.295 0.873 1.259 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.607 2.610 -0.026 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.598 1.001 1.086 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.814 2.048 0.311 1.00 0.00 N ATOM 0 H HIS A 38 -1.307 2.685 -1.085 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.168 0.156 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.767 1.839 1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.894 3.041 0.292 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.457 3.479 -0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.358 0.359 1.507 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.729 2.385 0.011 1.00 0.00 H new ATOM 537 N CYS A 39 -3.750 -0.605 -1.611 1.00 0.00 N ATOM 538 CA CYS A 39 -4.654 -1.102 -2.641 1.00 0.00 C ATOM 539 C CYS A 39 -5.943 -0.287 -2.673 1.00 0.00 C ATOM 540 O CYS A 39 -6.411 0.193 -1.640 1.00 0.00 O ATOM 541 CB CYS A 39 -4.976 -2.578 -2.397 1.00 0.00 C ATOM 542 SG CYS A 39 -5.862 -3.382 -3.770 1.00 0.00 S ATOM 0 H CYS A 39 -3.414 -1.319 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.157 -1.000 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.046 -3.116 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.577 -2.663 -1.492 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.525 -4.405 -3.319 1.00 0.00 H new ATOM 547 N GLN A 40 -6.512 -0.136 -3.864 1.00 0.00 N ATOM 548 CA GLN A 40 -7.747 0.621 -4.030 1.00 0.00 C ATOM 549 C GLN A 40 -8.933 -0.313 -4.247 1.00 0.00 C ATOM 550 O GLN A 40 -10.045 -0.035 -3.798 1.00 0.00 O ATOM 551 CB GLN A 40 -7.623 1.589 -5.208 1.00 0.00 C ATOM 552 CG GLN A 40 -6.259 2.253 -5.309 1.00 0.00 C ATOM 553 CD GLN A 40 -6.215 3.338 -6.366 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.214 3.616 -7.029 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.052 3.959 -6.529 1.00 0.00 N ATOM 0 H GLN A 40 -6.138 -0.528 -4.728 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.919 1.191 -3.117 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.825 1.050 -6.133 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.387 2.360 -5.116 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -5.996 2.682 -4.342 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.507 1.497 -5.538 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.249 3.696 -5.957 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.962 4.698 -7.226 1.00 0.00 H new ATOM 564 N ASP A 41 -8.689 -1.421 -4.939 1.00 0.00 N ATOM 565 CA ASP A 41 -9.737 -2.397 -5.215 1.00 0.00 C ATOM 566 C ASP A 41 -10.210 -3.065 -3.928 1.00 0.00 C ATOM 567 O ASP A 41 -11.405 -3.096 -3.635 1.00 0.00 O ATOM 568 CB ASP A 41 -9.232 -3.454 -6.198 1.00 0.00 C ATOM 569 CG ASP A 41 -10.356 -4.294 -6.773 1.00 0.00 C ATOM 570 OD1 ASP A 41 -11.450 -4.314 -6.170 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.142 -4.930 -7.825 1.00 0.00 O ATOM 0 H ASP A 41 -7.775 -1.666 -5.319 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.581 -1.871 -5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.696 -2.964 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.518 -4.104 -5.693 1.00 0.00 H new ATOM 576 N CYS A 42 -9.264 -3.600 -3.163 1.00 0.00 N ATOM 577 CA CYS A 42 -9.583 -4.269 -1.908 1.00 0.00 C ATOM 578 C CYS A 42 -10.546 -3.430 -1.073 1.00 0.00 C ATOM 579 O CYS A 42 -10.589 -2.204 -1.175 1.00 0.00 O ATOM 580 CB CYS A 42 -8.305 -4.542 -1.112 1.00 0.00 C ATOM 581 SG CYS A 42 -7.360 -5.986 -1.694 1.00 0.00 S ATOM 0 H CYS A 42 -8.270 -3.583 -3.391 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.066 -5.217 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.666 -3.660 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.567 -4.691 -0.065 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.474 -6.087 -2.985 1.00 0.00 H new ATOM 586 N PRO A 43 -11.338 -4.105 -0.226 1.00 0.00 N ATOM 587 CA PRO A 43 -12.314 -3.443 0.643 1.00 0.00 C ATOM 588 C PRO A 43 -11.648 -2.637 1.754 1.00 0.00 C ATOM 589 O PRO A 43 -10.443 -2.733 1.986 1.00 0.00 O ATOM 590 CB PRO A 43 -13.112 -4.608 1.233 1.00 0.00 C ATOM 591 CG PRO A 43 -12.183 -5.771 1.176 1.00 0.00 C ATOM 592 CD PRO A 43 -11.340 -5.568 -0.053 1.00 0.00 C ATOM 0 HA PRO A 43 -12.924 -2.724 0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.421 -4.398 2.257 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.019 -4.797 0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.563 -5.819 2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.735 -6.709 1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.331 -5.958 0.082 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.764 -6.075 -0.920 1.00 0.00 H new ATOM 600 N PRO A 44 -12.450 -1.824 2.458 1.00 0.00 N ATOM 601 CA PRO A 44 -11.960 -0.986 3.556 1.00 0.00 C ATOM 602 C PRO A 44 -11.558 -1.808 4.777 1.00 0.00 C ATOM 603 O PRO A 44 -10.961 -1.286 5.717 1.00 0.00 O ATOM 604 CB PRO A 44 -13.159 -0.093 3.884 1.00 0.00 C ATOM 605 CG PRO A 44 -14.346 -0.874 3.436 1.00 0.00 C ATOM 606 CD PRO A 44 -13.896 -1.659 2.235 1.00 0.00 C ATOM 0 HA PRO A 44 -11.063 -0.433 3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.209 0.127 4.950 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.095 0.863 3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.698 -1.537 4.226 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.175 -0.213 3.182 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.405 -2.621 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.101 -1.126 1.307 1.00 0.00 H new ATOM 614 N GLU A 45 -11.891 -3.095 4.754 1.00 0.00 N ATOM 615 CA GLU A 45 -11.564 -3.987 5.860 1.00 0.00 C ATOM 616 C GLU A 45 -10.341 -4.838 5.529 1.00 0.00 C ATOM 617 O GLU A 45 -9.535 -5.151 6.405 1.00 0.00 O ATOM 618 CB GLU A 45 -12.756 -4.891 6.184 1.00 0.00 C ATOM 619 CG GLU A 45 -14.008 -4.127 6.580 1.00 0.00 C ATOM 620 CD GLU A 45 -14.912 -4.926 7.499 1.00 0.00 C ATOM 621 OE1 GLU A 45 -14.549 -5.101 8.682 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.981 -5.377 7.037 1.00 0.00 O ATOM 0 H GLU A 45 -12.386 -3.542 3.983 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.334 -3.375 6.732 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.978 -5.511 5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.480 -5.565 6.995 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.722 -3.199 7.075 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.561 -3.852 5.682 1.00 0.00 H new ATOM 629 N MET A 46 -10.212 -5.210 4.260 1.00 0.00 N ATOM 630 CA MET A 46 -9.088 -6.024 3.813 1.00 0.00 C ATOM 631 C MET A 46 -8.079 -5.181 3.041 1.00 0.00 C ATOM 632 O MET A 46 -7.389 -5.681 2.151 1.00 0.00 O ATOM 633 CB MET A 46 -9.582 -7.178 2.938 1.00 0.00 C ATOM 634 CG MET A 46 -8.563 -8.293 2.770 1.00 0.00 C ATOM 635 SD MET A 46 -8.417 -9.328 4.239 1.00 0.00 S ATOM 636 CE MET A 46 -7.533 -10.737 3.575 1.00 0.00 C ATOM 0 H MET A 46 -10.872 -4.961 3.523 1.00 0.00 H new ATOM 0 HA MET A 46 -8.594 -6.432 4.695 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.491 -7.591 3.375 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.849 -6.789 1.955 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.846 -8.914 1.920 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.590 -7.859 2.538 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.367 -11.468 4.366 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.121 -11.193 2.778 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.573 -10.409 3.176 1.00 0.00 H new ATOM 646 N SER A 47 -7.997 -3.900 3.386 1.00 0.00 N ATOM 647 CA SER A 47 -7.075 -2.987 2.721 1.00 0.00 C ATOM 648 C SER A 47 -5.637 -3.483 2.842 1.00 0.00 C ATOM 649 O SER A 47 -5.194 -3.879 3.921 1.00 0.00 O ATOM 650 CB SER A 47 -7.194 -1.583 3.319 1.00 0.00 C ATOM 651 OG SER A 47 -6.856 -1.585 4.695 1.00 0.00 O ATOM 0 H SER A 47 -8.558 -3.471 4.122 1.00 0.00 H new ATOM 0 HA SER A 47 -7.340 -2.948 1.664 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.538 -0.898 2.781 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.212 -1.215 3.192 1.00 0.00 H new ATOM 0 HG SER A 47 -6.938 -0.677 5.053 1.00 0.00 H new ATOM 657 N LEU A 48 -4.914 -3.458 1.728 1.00 0.00 N ATOM 658 CA LEU A 48 -3.525 -3.905 1.708 1.00 0.00 C ATOM 659 C LEU A 48 -2.572 -2.717 1.634 1.00 0.00 C ATOM 660 O LEU A 48 -2.981 -1.598 1.326 1.00 0.00 O ATOM 661 CB LEU A 48 -3.287 -4.839 0.520 1.00 0.00 C ATOM 662 CG LEU A 48 -3.668 -6.304 0.731 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.366 -7.120 -0.517 1.00 0.00 C ATOM 664 CD2 LEU A 48 -2.935 -6.878 1.935 1.00 0.00 C ATOM 0 H LEU A 48 -5.266 -3.133 0.827 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.330 -4.447 2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.847 -4.458 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.231 -4.794 0.254 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.740 -6.356 0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.644 -8.160 -0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.936 -6.724 -1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.301 -7.061 -0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.219 -7.922 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.859 -6.812 1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.201 -6.311 2.827 1.00 0.00 H new ATOM 676 N ASP A 49 -1.299 -2.969 1.917 1.00 0.00 N ATOM 677 CA ASP A 49 -0.285 -1.921 1.880 1.00 0.00 C ATOM 678 C ASP A 49 1.052 -2.474 1.398 1.00 0.00 C ATOM 679 O ASP A 49 1.524 -3.501 1.887 1.00 0.00 O ATOM 680 CB ASP A 49 -0.121 -1.291 3.265 1.00 0.00 C ATOM 681 CG ASP A 49 -1.444 -1.127 3.986 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.330 -0.430 3.449 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.594 -1.694 5.089 1.00 0.00 O ATOM 0 H ASP A 49 -0.944 -3.890 2.175 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.615 -1.156 1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.543 -1.911 3.867 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.358 -0.317 3.164 1.00 0.00 H new ATOM 688 N PHE A 50 1.657 -1.788 0.434 1.00 0.00 N ATOM 689 CA PHE A 50 2.939 -2.212 -0.116 1.00 0.00 C ATOM 690 C PHE A 50 3.949 -1.068 -0.087 1.00 0.00 C ATOM 691 O PHE A 50 3.631 0.065 -0.448 1.00 0.00 O ATOM 692 CB PHE A 50 2.762 -2.714 -1.551 1.00 0.00 C ATOM 693 CG PHE A 50 1.765 -3.830 -1.676 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.119 -5.132 -1.359 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.473 -3.578 -2.111 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.204 -6.161 -1.475 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.446 -4.603 -2.228 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.081 -5.896 -1.908 1.00 0.00 C ATOM 0 H PHE A 50 1.280 -0.936 0.018 1.00 0.00 H new ATOM 0 HA PHE A 50 3.319 -3.025 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.446 -1.883 -2.182 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.726 -3.054 -1.930 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.121 -5.345 -1.017 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.181 -2.569 -2.361 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.493 -7.172 -1.227 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.449 -4.393 -2.569 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.799 -6.698 -1.996 1.00 0.00 H new ATOM 708 N CYS A 51 5.167 -1.374 0.347 1.00 0.00 N ATOM 709 CA CYS A 51 6.225 -0.373 0.426 1.00 0.00 C ATOM 710 C CYS A 51 6.735 -0.010 -0.966 1.00 0.00 C ATOM 711 O CYS A 51 6.818 -0.863 -1.850 1.00 0.00 O ATOM 712 CB CYS A 51 7.380 -0.889 1.286 1.00 0.00 C ATOM 713 SG CYS A 51 8.197 -2.374 0.621 1.00 0.00 S ATOM 0 H CYS A 51 5.446 -2.307 0.650 1.00 0.00 H new ATOM 0 HA CYS A 51 5.810 0.523 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.121 -0.097 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.004 -1.111 2.285 1.00 0.00 H new ATOM 0 HG CYS A 51 9.381 -2.490 1.146 1.00 0.00 H new ATOM 718 N ASP A 52 7.075 1.260 -1.152 1.00 0.00 N ATOM 719 CA ASP A 52 7.578 1.737 -2.435 1.00 0.00 C ATOM 720 C ASP A 52 8.406 0.660 -3.128 1.00 0.00 C ATOM 721 O ASP A 52 8.400 0.550 -4.354 1.00 0.00 O ATOM 722 CB ASP A 52 8.420 2.999 -2.240 1.00 0.00 C ATOM 723 CG ASP A 52 9.488 3.152 -3.305 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.136 3.497 -4.452 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.676 2.927 -2.991 1.00 0.00 O ATOM 0 H ASP A 52 7.012 1.978 -0.431 1.00 0.00 H new ATOM 0 HA ASP A 52 6.722 1.975 -3.067 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.769 3.873 -2.255 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.892 2.969 -1.258 1.00 0.00 H new ATOM 730 N SER A 53 9.119 -0.133 -2.335 1.00 0.00 N ATOM 731 CA SER A 53 9.957 -1.199 -2.872 1.00 0.00 C ATOM 732 C SER A 53 9.107 -2.268 -3.552 1.00 0.00 C ATOM 733 O SER A 53 9.393 -2.685 -4.674 1.00 0.00 O ATOM 734 CB SER A 53 10.794 -1.830 -1.757 1.00 0.00 C ATOM 735 OG SER A 53 12.042 -1.173 -1.623 1.00 0.00 O ATOM 0 H SER A 53 9.133 -0.058 -1.318 1.00 0.00 H new ATOM 0 HA SER A 53 10.625 -0.763 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.249 -1.778 -0.815 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.957 -2.886 -1.973 1.00 0.00 H new ATOM 0 HG SER A 53 12.557 -1.593 -0.903 1.00 0.00 H new ATOM 741 N CYS A 54 8.059 -2.707 -2.863 1.00 0.00 N ATOM 742 CA CYS A 54 7.165 -3.728 -3.398 1.00 0.00 C ATOM 743 C CYS A 54 6.016 -3.092 -4.174 1.00 0.00 C ATOM 744 O CYS A 54 4.959 -3.699 -4.347 1.00 0.00 O ATOM 745 CB CYS A 54 6.612 -4.595 -2.265 1.00 0.00 C ATOM 746 SG CYS A 54 7.892 -5.460 -1.298 1.00 0.00 S ATOM 0 H CYS A 54 7.808 -2.372 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 54 7.737 -4.356 -4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.027 -3.967 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.929 -5.333 -2.686 1.00 0.00 H new ATOM 0 HG CYS A 54 7.884 -6.724 -1.601 1.00 0.00 H new ATOM 751 N SER A 55 6.230 -1.865 -4.638 1.00 0.00 N ATOM 752 CA SER A 55 5.211 -1.145 -5.393 1.00 0.00 C ATOM 753 C SER A 55 5.056 -1.731 -6.793 1.00 0.00 C ATOM 754 O SER A 55 3.987 -1.646 -7.399 1.00 0.00 O ATOM 755 CB SER A 55 5.569 0.340 -5.485 1.00 0.00 C ATOM 756 OG SER A 55 6.622 0.554 -6.409 1.00 0.00 O ATOM 0 H SER A 55 7.100 -1.349 -4.504 1.00 0.00 H new ATOM 0 HA SER A 55 4.262 -1.251 -4.868 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.692 0.911 -5.790 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.863 0.708 -4.502 1.00 0.00 H new ATOM 0 HG SER A 55 7.476 0.589 -5.929 1.00 0.00 H new ATOM 762 N ASP A 56 6.130 -2.324 -7.301 1.00 0.00 N ATOM 763 CA ASP A 56 6.115 -2.926 -8.629 1.00 0.00 C ATOM 764 C ASP A 56 5.959 -4.440 -8.538 1.00 0.00 C ATOM 765 O ASP A 56 6.115 -5.151 -9.532 1.00 0.00 O ATOM 766 CB ASP A 56 7.399 -2.577 -9.385 1.00 0.00 C ATOM 767 CG ASP A 56 7.365 -1.179 -9.969 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.296 -0.770 -10.468 1.00 0.00 O ATOM 769 OD2 ASP A 56 8.409 -0.493 -9.929 1.00 0.00 O ATOM 0 H ASP A 56 7.023 -2.401 -6.813 1.00 0.00 H new ATOM 0 HA ASP A 56 5.261 -2.523 -9.174 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.250 -2.665 -8.710 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.553 -3.299 -10.187 1.00 0.00 H new ATOM 774 N CYS A 57 5.652 -4.927 -7.341 1.00 0.00 N ATOM 775 CA CYS A 57 5.477 -6.358 -7.120 1.00 0.00 C ATOM 776 C CYS A 57 4.024 -6.768 -7.339 1.00 0.00 C ATOM 777 O CYS A 57 3.111 -5.950 -7.218 1.00 0.00 O ATOM 778 CB CYS A 57 5.917 -6.734 -5.705 1.00 0.00 C ATOM 779 SG CYS A 57 7.710 -6.765 -5.474 1.00 0.00 S ATOM 0 H CYS A 57 5.519 -4.352 -6.509 1.00 0.00 H new ATOM 0 HA CYS A 57 6.099 -6.890 -7.840 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.483 -6.025 -5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.513 -7.716 -5.459 1.00 0.00 H new ATOM 0 HG CYS A 57 7.984 -7.091 -4.246 1.00 0.00 H new ATOM 785 N LEU A 58 3.816 -8.039 -7.665 1.00 0.00 N ATOM 786 CA LEU A 58 2.474 -8.559 -7.903 1.00 0.00 C ATOM 787 C LEU A 58 2.112 -9.625 -6.874 1.00 0.00 C ATOM 788 O LEU A 58 2.777 -10.656 -6.773 1.00 0.00 O ATOM 789 CB LEU A 58 2.374 -9.141 -9.314 1.00 0.00 C ATOM 790 CG LEU A 58 0.999 -9.060 -9.978 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.598 -7.610 -10.200 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.996 -9.824 -11.294 1.00 0.00 C ATOM 0 H LEU A 58 4.560 -8.729 -7.771 1.00 0.00 H new ATOM 0 HA LEU A 58 1.769 -7.733 -7.806 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.093 -8.625 -9.950 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.676 -10.188 -9.276 1.00 0.00 H new ATOM 0 HG LEU A 58 0.268 -9.520 -9.313 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.383 -7.572 -10.673 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.559 -7.093 -9.241 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.331 -7.124 -10.845 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.009 -9.755 -11.752 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.739 -9.394 -11.966 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.238 -10.870 -11.108 1.00 0.00 H new ATOM 804 N HIS A 59 1.052 -9.370 -6.114 1.00 0.00 N ATOM 805 CA HIS A 59 0.599 -10.310 -5.094 1.00 0.00 C ATOM 806 C HIS A 59 -0.888 -10.609 -5.253 1.00 0.00 C ATOM 807 O HIS A 59 -1.698 -9.699 -5.427 1.00 0.00 O ATOM 808 CB HIS A 59 0.872 -9.750 -3.697 1.00 0.00 C ATOM 809 CG HIS A 59 0.983 -10.805 -2.640 1.00 0.00 C ATOM 810 ND1 HIS A 59 2.048 -11.677 -2.555 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.154 -11.125 -1.619 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.868 -12.489 -1.529 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.727 -12.174 -0.943 1.00 0.00 N ATOM 0 H HIS A 59 0.491 -8.521 -6.185 1.00 0.00 H new ATOM 0 HA HIS A 59 1.154 -11.240 -5.220 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.796 -9.172 -3.720 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.072 -9.061 -3.428 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.783 -10.645 -1.380 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.540 -13.277 -1.221 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.335 -12.635 -0.122 1.00 0.00 H new ATOM 821 N GLU A 60 -1.239 -11.890 -5.192 1.00 0.00 N ATOM 822 CA GLU A 60 -2.630 -12.308 -5.331 1.00 0.00 C ATOM 823 C GLU A 60 -3.066 -13.151 -4.137 1.00 0.00 C ATOM 824 O GLU A 60 -2.512 -14.221 -3.881 1.00 0.00 O ATOM 825 CB GLU A 60 -2.820 -13.100 -6.626 1.00 0.00 C ATOM 826 CG GLU A 60 -2.856 -12.231 -7.872 1.00 0.00 C ATOM 827 CD GLU A 60 -3.724 -12.818 -8.968 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.277 -13.781 -9.626 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.850 -12.315 -9.168 1.00 0.00 O ATOM 0 H GLU A 60 -0.581 -12.655 -5.047 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.251 -11.413 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.010 -13.824 -6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.749 -13.667 -6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.229 -11.241 -7.609 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.841 -12.100 -8.248 1.00 0.00 H new ATOM 836 N THR A 61 -4.064 -12.662 -3.407 1.00 0.00 N ATOM 837 CA THR A 61 -4.575 -13.368 -2.239 1.00 0.00 C ATOM 838 C THR A 61 -6.060 -13.675 -2.389 1.00 0.00 C ATOM 839 O THR A 61 -6.655 -13.416 -3.435 1.00 0.00 O ATOM 840 CB THR A 61 -4.358 -12.553 -0.951 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.236 -11.422 -0.933 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.915 -12.083 -0.844 1.00 0.00 C ATOM 0 H THR A 61 -4.535 -11.779 -3.605 1.00 0.00 H new ATOM 0 HA THR A 61 -4.019 -14.303 -2.166 1.00 0.00 H new ATOM 0 HB THR A 61 -4.578 -13.197 -0.099 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.093 -10.910 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.786 -11.509 0.074 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.251 -12.947 -0.828 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.672 -11.455 -1.701 1.00 0.00 H new ATOM 850 N ASP A 62 -6.654 -14.229 -1.337 1.00 0.00 N ATOM 851 CA ASP A 62 -8.071 -14.570 -1.351 1.00 0.00 C ATOM 852 C ASP A 62 -8.896 -13.443 -1.965 1.00 0.00 C ATOM 853 O ASP A 62 -9.770 -13.683 -2.798 1.00 0.00 O ATOM 854 CB ASP A 62 -8.562 -14.862 0.069 1.00 0.00 C ATOM 855 CG ASP A 62 -7.745 -15.941 0.752 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.713 -17.078 0.237 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.137 -15.647 1.803 1.00 0.00 O ATOM 0 H ASP A 62 -6.175 -14.451 -0.464 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.197 -15.464 -1.962 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.519 -13.948 0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.607 -15.169 0.033 1.00 0.00 H new ATOM 862 N ILE A 63 -8.612 -12.214 -1.547 1.00 0.00 N ATOM 863 CA ILE A 63 -9.327 -11.050 -2.057 1.00 0.00 C ATOM 864 C ILE A 63 -8.465 -10.260 -3.035 1.00 0.00 C ATOM 865 O ILE A 63 -8.870 -10.004 -4.170 1.00 0.00 O ATOM 866 CB ILE A 63 -9.772 -10.118 -0.914 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.552 -10.906 0.141 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.614 -8.975 -1.460 1.00 0.00 C ATOM 869 CD1 ILE A 63 -10.993 -10.065 1.319 1.00 0.00 C ATOM 0 H ILE A 63 -7.892 -11.998 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.210 -11.424 -2.575 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.885 -9.696 -0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.430 -11.352 -0.326 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.932 -11.726 0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.921 -8.325 -0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.027 -8.401 -2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.498 -9.378 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.540 -10.688 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.118 -9.640 1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.639 -9.260 0.970 1.00 0.00 H new ATOM 881 N HIS A 64 -7.272 -9.877 -2.589 1.00 0.00 N ATOM 882 CA HIS A 64 -6.351 -9.117 -3.427 1.00 0.00 C ATOM 883 C HIS A 64 -5.983 -9.904 -4.681 1.00 0.00 C ATOM 884 O HIS A 64 -5.839 -11.126 -4.641 1.00 0.00 O ATOM 885 CB HIS A 64 -5.087 -8.766 -2.642 1.00 0.00 C ATOM 886 CG HIS A 64 -4.159 -7.850 -3.380 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.852 -7.988 -3.705 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.548 -6.623 -3.874 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.480 -6.854 -4.384 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.521 -6.046 -4.472 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.921 -10.080 -1.653 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.849 -8.196 -3.730 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.372 -8.299 -1.700 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.556 -9.685 -2.394 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.255 -8.786 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.538 -6.200 -3.786 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.496 -6.655 -4.782 1.00 0.00 H new ATOM 898 N LYS A 65 -5.832 -9.196 -5.795 1.00 0.00 N ATOM 899 CA LYS A 65 -5.480 -9.826 -7.062 1.00 0.00 C ATOM 900 C LYS A 65 -4.472 -8.978 -7.831 1.00 0.00 C ATOM 901 O LYS A 65 -4.011 -7.948 -7.339 1.00 0.00 O ATOM 902 CB LYS A 65 -6.733 -10.044 -7.912 1.00 0.00 C ATOM 903 CG LYS A 65 -7.807 -10.861 -7.215 1.00 0.00 C ATOM 904 CD LYS A 65 -7.392 -12.314 -7.064 1.00 0.00 C ATOM 905 CE LYS A 65 -8.439 -13.117 -6.307 1.00 0.00 C ATOM 906 NZ LYS A 65 -9.475 -13.677 -7.219 1.00 0.00 N ATOM 0 H LYS A 65 -5.948 -8.184 -5.846 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.024 -10.792 -6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.148 -9.074 -8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.451 -10.545 -8.838 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.009 -10.435 -6.232 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.735 -10.804 -7.784 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.237 -12.754 -8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.439 -12.369 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.953 -13.930 -5.767 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.917 -12.480 -5.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.170 -14.217 -6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.957 -12.901 -7.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.023 -14.305 -7.914 1.00 0.00 H new ATOM 920 N GLU A 66 -4.136 -9.417 -9.040 1.00 0.00 N ATOM 921 CA GLU A 66 -3.183 -8.696 -9.876 1.00 0.00 C ATOM 922 C GLU A 66 -3.863 -7.540 -10.603 1.00 0.00 C ATOM 923 O GLU A 66 -3.221 -6.550 -10.955 1.00 0.00 O ATOM 924 CB GLU A 66 -2.541 -9.644 -10.890 1.00 0.00 C ATOM 925 CG GLU A 66 -3.548 -10.479 -11.665 1.00 0.00 C ATOM 926 CD GLU A 66 -2.937 -11.149 -12.881 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.097 -12.055 -12.700 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.301 -10.767 -14.013 1.00 0.00 O ATOM 0 H GLU A 66 -4.509 -10.267 -9.462 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.406 -8.289 -9.229 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.946 -9.061 -11.594 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.854 -10.310 -10.368 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -3.966 -11.241 -11.007 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.375 -9.843 -11.982 1.00 0.00 H new ATOM 935 N ASP A 67 -5.166 -7.673 -10.826 1.00 0.00 N ATOM 936 CA ASP A 67 -5.934 -6.641 -11.511 1.00 0.00 C ATOM 937 C ASP A 67 -6.187 -5.451 -10.590 1.00 0.00 C ATOM 938 O ASP A 67 -6.435 -4.336 -11.052 1.00 0.00 O ATOM 939 CB ASP A 67 -7.265 -7.209 -12.006 1.00 0.00 C ATOM 940 CG ASP A 67 -7.874 -6.375 -13.116 1.00 0.00 C ATOM 941 OD1 ASP A 67 -8.636 -5.436 -12.802 1.00 0.00 O ATOM 942 OD2 ASP A 67 -7.588 -6.659 -14.297 1.00 0.00 O ATOM 0 H ASP A 67 -5.712 -8.486 -10.542 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.353 -6.299 -12.367 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.112 -8.227 -12.363 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.965 -7.266 -11.172 1.00 0.00 H new ATOM 947 N HIS A 68 -6.125 -5.695 -9.285 1.00 0.00 N ATOM 948 CA HIS A 68 -6.347 -4.644 -8.299 1.00 0.00 C ATOM 949 C HIS A 68 -5.367 -3.492 -8.501 1.00 0.00 C ATOM 950 O HIS A 68 -4.273 -3.683 -9.031 1.00 0.00 O ATOM 951 CB HIS A 68 -6.208 -5.205 -6.883 1.00 0.00 C ATOM 952 CG HIS A 68 -7.351 -6.080 -6.470 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.770 -6.203 -5.163 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.164 -6.877 -7.202 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.792 -7.039 -5.107 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.051 -7.462 -6.331 1.00 0.00 N ATOM 0 H HIS A 68 -5.923 -6.612 -8.886 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.360 -4.264 -8.433 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.282 -5.776 -6.817 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.123 -4.377 -6.180 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.123 -7.025 -8.271 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.325 -7.327 -4.213 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.790 -8.117 -6.588 1.00 0.00 H new ATOM 964 N GLN A 69 -5.768 -2.298 -8.077 1.00 0.00 N ATOM 965 CA GLN A 69 -4.925 -1.117 -8.214 1.00 0.00 C ATOM 966 C GLN A 69 -4.307 -0.731 -6.874 1.00 0.00 C ATOM 967 O GLN A 69 -4.787 -1.140 -5.816 1.00 0.00 O ATOM 968 CB GLN A 69 -5.738 0.054 -8.770 1.00 0.00 C ATOM 969 CG GLN A 69 -4.883 1.149 -9.388 1.00 0.00 C ATOM 970 CD GLN A 69 -4.132 0.678 -10.617 1.00 0.00 C ATOM 971 OE1 GLN A 69 -4.296 -0.458 -11.062 1.00 0.00 O ATOM 972 NE2 GLN A 69 -3.302 1.552 -11.175 1.00 0.00 N ATOM 0 H GLN A 69 -6.671 -2.123 -7.636 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.120 -1.355 -8.910 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.432 -0.321 -9.522 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -6.338 0.483 -7.967 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.518 1.993 -9.656 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -4.170 1.510 -8.647 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.197 2.484 -10.773 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.770 1.292 -12.006 1.00 0.00 H new ATOM 981 N LEU A 70 -3.239 0.057 -6.926 1.00 0.00 N ATOM 982 CA LEU A 70 -2.553 0.498 -5.716 1.00 0.00 C ATOM 983 C LEU A 70 -2.513 2.021 -5.637 1.00 0.00 C ATOM 984 O LEU A 70 -2.461 2.703 -6.660 1.00 0.00 O ATOM 985 CB LEU A 70 -1.131 -0.064 -5.679 1.00 0.00 C ATOM 986 CG LEU A 70 -1.008 -1.585 -5.759 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.454 -2.000 -5.829 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.693 -2.240 -4.568 1.00 0.00 C ATOM 0 H LEU A 70 -2.829 0.404 -7.793 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.108 0.123 -4.856 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.569 0.370 -6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.653 0.271 -4.758 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.505 -1.922 -6.669 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.522 -3.086 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.915 -1.561 -6.714 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.975 -1.650 -4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.595 -3.323 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.226 -1.896 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.749 -1.971 -4.562 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.537 2.546 -4.416 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.502 3.988 -4.205 1.00 0.00 C ATOM 1002 C GLU A 71 -1.223 4.401 -3.482 1.00 0.00 C ATOM 1003 O GLU A 71 -0.986 4.038 -2.330 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.723 4.438 -3.400 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.737 5.926 -3.095 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.120 6.435 -2.737 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.495 6.351 -1.549 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.827 6.919 -3.646 1.00 0.00 O ATOM 0 H GLU A 71 -2.580 1.995 -3.559 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.520 4.473 -5.181 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.627 4.181 -3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.754 3.883 -2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.054 6.131 -2.271 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.365 6.474 -3.961 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.378 5.179 -4.174 1.00 0.00 N ATOM 1016 CA PRO A 72 0.891 5.659 -3.619 1.00 0.00 C ATOM 1017 C PRO A 72 0.688 6.693 -2.517 1.00 0.00 C ATOM 1018 O PRO A 72 0.392 7.856 -2.791 1.00 0.00 O ATOM 1019 CB PRO A 72 1.588 6.294 -4.825 1.00 0.00 C ATOM 1020 CG PRO A 72 0.480 6.684 -5.742 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.596 5.651 -5.552 1.00 0.00 C ATOM 0 HA PRO A 72 1.462 4.855 -3.153 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.180 7.160 -4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.269 5.591 -5.304 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.110 7.681 -5.505 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.820 6.708 -6.777 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.590 6.079 -5.677 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.505 4.839 -6.274 1.00 0.00 H new ATOM 1029 N ILE A 73 0.849 6.261 -1.271 1.00 0.00 N ATOM 1030 CA ILE A 73 0.685 7.150 -0.127 1.00 0.00 C ATOM 1031 C ILE A 73 2.026 7.719 0.324 1.00 0.00 C ATOM 1032 O ILE A 73 2.776 7.066 1.050 1.00 0.00 O ATOM 1033 CB ILE A 73 0.021 6.425 1.059 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.334 5.852 0.641 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.139 7.375 2.237 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.935 4.914 1.664 1.00 0.00 C ATOM 0 H ILE A 73 1.093 5.301 -1.028 1.00 0.00 H new ATOM 0 HA ILE A 73 0.038 7.965 -0.451 1.00 0.00 H new ATOM 0 HB ILE A 73 0.663 5.600 1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.027 6.674 0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.219 5.321 -0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.610 6.849 3.068 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.841 7.739 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.763 8.219 1.942 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.895 4.546 1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.262 4.072 1.826 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.083 5.447 2.604 1.00 0.00 H new ATOM 1048 N TYR A 74 2.320 8.939 -0.108 1.00 0.00 N ATOM 1049 CA TYR A 74 3.571 9.597 0.251 1.00 0.00 C ATOM 1050 C TYR A 74 3.634 9.866 1.751 1.00 0.00 C ATOM 1051 O TYR A 74 4.614 9.526 2.414 1.00 0.00 O ATOM 1052 CB TYR A 74 3.723 10.909 -0.521 1.00 0.00 C ATOM 1053 CG TYR A 74 4.070 10.716 -1.980 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.370 9.809 -2.767 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.097 11.441 -2.571 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.684 9.629 -4.100 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.417 11.269 -3.904 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.708 10.362 -4.664 1.00 0.00 C ATOM 1059 OH TYR A 74 5.024 10.186 -5.992 1.00 0.00 O ATOM 0 H TYR A 74 1.709 9.493 -0.708 1.00 0.00 H new ATOM 0 HA TYR A 74 4.391 8.930 -0.015 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.793 11.473 -0.449 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.499 11.511 -0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.567 9.235 -2.329 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.655 12.151 -1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.131 8.919 -4.697 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.218 11.841 -4.348 1.00 0.00 H new ATOM 0 HH TYR A 74 5.767 10.778 -6.233 1.00 0.00 H new ATOM 1069 N ARG A 75 2.580 10.479 2.280 1.00 0.00 N ATOM 1070 CA ARG A 75 2.514 10.795 3.702 1.00 0.00 C ATOM 1071 C ARG A 75 1.417 9.986 4.388 1.00 0.00 C ATOM 1072 O ARG A 75 0.424 9.613 3.765 1.00 0.00 O ATOM 1073 CB ARG A 75 2.260 12.290 3.902 1.00 0.00 C ATOM 1074 CG ARG A 75 3.416 13.170 3.455 1.00 0.00 C ATOM 1075 CD ARG A 75 4.398 13.419 4.590 1.00 0.00 C ATOM 1076 NE ARG A 75 3.781 14.145 5.697 1.00 0.00 N ATOM 1077 CZ ARG A 75 4.294 14.190 6.922 1.00 0.00 C ATOM 1078 NH1 ARG A 75 5.425 13.555 7.195 1.00 0.00 N ATOM 1079 NH2 ARG A 75 3.674 14.873 7.876 1.00 0.00 N ATOM 0 H ARG A 75 1.760 10.767 1.745 1.00 0.00 H new ATOM 0 HA ARG A 75 3.471 10.532 4.152 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.364 12.574 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.058 12.478 4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 75 3.934 12.696 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.030 14.122 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.784 12.466 4.952 1.00 0.00 H new ATOM 0 HD3 ARG A 75 5.250 13.986 4.215 1.00 0.00 H new ATOM 0 HE ARG A 75 2.909 14.644 5.520 1.00 0.00 H new ATOM 0 HH11 ARG A 75 5.904 13.030 6.464 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.816 13.592 8.136 1.00 0.00 H new ATOM 0 HH21 ARG A 75 2.804 15.363 7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 75 4.068 14.908 8.816 1.00 0.00 H new