USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 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 -155:sc= -0.406 USER MOD Set 1.2: A 42 CYS SG : rot 32:sc= 0.578 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.74! C(o=-11!,f=-9.6!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -6.01! C(o=-9.6!,f=-12!) USER MOD Set 2.1: A 24 CYS SG : rot 155:sc= -0.838 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -0.346 F(o=-11!,f=-4.2) USER MOD Set 2.3: A 27 CYS SG : rot -96:sc= -1.06 USER MOD Set 2.4: A 51 CYS SG : rot 172:sc= -1.31 USER MOD Set 2.5: A 54 CYS SG : rot -103:sc= -0.612 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.337 X(o=-0.34,f=-0.25) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc=-0.00203 X(o=-0.002,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.64 X(o=-2.6,f=-3.1) USER MOD Single : A 40 GLN : amide:sc= -0.0788 K(o=-0.079,f=-1.6!) 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 -97:sc= 0.536 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.973 USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.0794 F(o=-1.4,f=-0.079) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.774 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.456 8.049 7.864 1.00 0.00 N ATOM 214 CA GLN A 18 7.505 6.813 8.635 1.00 0.00 C ATOM 215 C GLN A 18 6.110 6.402 9.095 1.00 0.00 C ATOM 216 O GLN A 18 5.591 6.926 10.082 1.00 0.00 O ATOM 217 CB GLN A 18 8.426 6.978 9.845 1.00 0.00 C ATOM 218 CG GLN A 18 8.304 8.334 10.521 1.00 0.00 C ATOM 219 CD GLN A 18 8.693 8.293 11.986 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.780 8.732 12.364 1.00 0.00 O ATOM 221 NE2 GLN A 18 7.806 7.764 12.820 1.00 0.00 N ATOM 0 HA GLN A 18 7.901 6.028 7.990 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.201 6.197 10.572 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.458 6.831 9.528 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.937 9.053 10.001 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.277 8.689 10.431 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.917 7.412 12.464 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.013 7.709 13.817 1.00 0.00 H new ATOM 230 N HIS A 19 5.507 5.463 8.374 1.00 0.00 N ATOM 231 CA HIS A 19 4.171 4.982 8.708 1.00 0.00 C ATOM 232 C HIS A 19 4.232 3.933 9.815 1.00 0.00 C ATOM 233 O HIS A 19 4.762 2.839 9.619 1.00 0.00 O ATOM 234 CB HIS A 19 3.492 4.395 7.470 1.00 0.00 C ATOM 235 CG HIS A 19 3.441 5.340 6.310 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.375 6.182 6.071 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.334 5.576 5.320 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.613 6.893 4.984 1.00 0.00 C ATOM 239 NE2 HIS A 19 3.796 6.544 4.509 1.00 0.00 N ATOM 0 H HIS A 19 5.922 5.020 7.554 1.00 0.00 H new ATOM 0 HA HIS A 19 3.586 5.829 9.066 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.022 3.492 7.169 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.476 4.097 7.730 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.291 5.093 5.192 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.953 7.633 4.556 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.238 6.931 3.675 1.00 0.00 H new ATOM 247 N VAL A 20 3.688 4.275 10.978 1.00 0.00 N ATOM 248 CA VAL A 20 3.681 3.363 12.116 1.00 0.00 C ATOM 249 C VAL A 20 2.363 2.601 12.201 1.00 0.00 C ATOM 250 O VAL A 20 1.287 3.188 12.106 1.00 0.00 O ATOM 251 CB VAL A 20 3.911 4.116 13.440 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.890 3.150 14.615 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.224 4.884 13.394 1.00 0.00 C ATOM 0 H VAL A 20 3.246 5.177 11.157 1.00 0.00 H new ATOM 0 HA VAL A 20 4.497 2.657 11.961 1.00 0.00 H new ATOM 0 HB VAL A 20 3.101 4.833 13.576 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.054 3.700 15.541 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.923 2.649 14.657 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.678 2.407 14.490 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.371 5.410 14.337 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.047 4.188 13.235 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.195 5.605 12.577 1.00 0.00 H new ATOM 263 N GLY A 21 2.457 1.287 12.380 1.00 0.00 N ATOM 264 CA GLY A 21 1.265 0.464 12.475 1.00 0.00 C ATOM 265 C GLY A 21 1.006 -0.329 11.210 1.00 0.00 C ATOM 266 O GLY A 21 0.433 -1.417 11.257 1.00 0.00 O ATOM 0 H GLY A 21 3.337 0.778 12.461 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.367 -0.222 13.316 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.404 1.099 12.685 1.00 0.00 H new ATOM 270 N PHE A 22 1.427 0.218 10.074 1.00 0.00 N ATOM 271 CA PHE A 22 1.234 -0.444 8.789 1.00 0.00 C ATOM 272 C PHE A 22 2.457 -1.276 8.417 1.00 0.00 C ATOM 273 O PHE A 22 3.593 -0.891 8.696 1.00 0.00 O ATOM 274 CB PHE A 22 0.955 0.590 7.696 1.00 0.00 C ATOM 275 CG PHE A 22 -0.241 1.453 7.978 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.165 2.484 8.900 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.441 1.234 7.320 1.00 0.00 C ATOM 278 CE1 PHE A 22 -1.265 3.279 9.162 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.543 2.027 7.578 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.455 3.051 8.499 1.00 0.00 C ATOM 0 H PHE A 22 1.904 1.118 10.017 1.00 0.00 H new ATOM 0 HA PHE A 22 0.376 -1.111 8.877 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.832 1.226 7.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.805 0.073 6.748 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.764 2.669 9.420 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.516 0.435 6.598 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.194 4.078 9.885 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.473 1.845 7.059 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.315 3.673 8.701 1.00 0.00 H new ATOM 290 N LYS A 23 2.217 -2.421 7.787 1.00 0.00 N ATOM 291 CA LYS A 23 3.297 -3.310 7.376 1.00 0.00 C ATOM 292 C LYS A 23 3.071 -3.821 5.956 1.00 0.00 C ATOM 293 O LYS A 23 1.941 -4.109 5.562 1.00 0.00 O ATOM 294 CB LYS A 23 3.410 -4.491 8.342 1.00 0.00 C ATOM 295 CG LYS A 23 4.447 -5.520 7.927 1.00 0.00 C ATOM 296 CD LYS A 23 4.058 -6.918 8.380 1.00 0.00 C ATOM 297 CE LYS A 23 5.280 -7.808 8.552 1.00 0.00 C ATOM 298 NZ LYS A 23 5.825 -7.740 9.936 1.00 0.00 N ATOM 0 H LYS A 23 1.283 -2.755 7.550 1.00 0.00 H new ATOM 0 HA LYS A 23 4.227 -2.743 7.396 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.660 -4.115 9.334 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.438 -4.979 8.422 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.561 -5.506 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.415 -5.255 8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.514 -6.858 9.323 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.382 -7.363 7.650 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.015 -8.839 8.316 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.051 -7.507 7.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.656 -8.360 10.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.102 -6.761 10.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.098 -8.051 10.611 1.00 0.00 H new ATOM 312 N CYS A 24 4.153 -3.931 5.193 1.00 0.00 N ATOM 313 CA CYS A 24 4.073 -4.408 3.817 1.00 0.00 C ATOM 314 C CYS A 24 3.636 -5.870 3.773 1.00 0.00 C ATOM 315 O CYS A 24 4.223 -6.725 4.436 1.00 0.00 O ATOM 316 CB CYS A 24 5.426 -4.248 3.121 1.00 0.00 C ATOM 317 SG CYS A 24 5.403 -4.663 1.347 1.00 0.00 S ATOM 0 H CYS A 24 5.096 -3.696 5.504 1.00 0.00 H new ATOM 0 HA CYS A 24 3.329 -3.808 3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.763 -3.218 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.158 -4.882 3.622 1.00 0.00 H new ATOM 0 HG CYS A 24 6.358 -4.023 0.739 1.00 0.00 H new ATOM 322 N ASP A 25 2.602 -6.148 2.987 1.00 0.00 N ATOM 323 CA ASP A 25 2.087 -7.506 2.854 1.00 0.00 C ATOM 324 C ASP A 25 2.885 -8.291 1.817 1.00 0.00 C ATOM 325 O ASP A 25 2.495 -9.389 1.421 1.00 0.00 O ATOM 326 CB ASP A 25 0.609 -7.477 2.462 1.00 0.00 C ATOM 327 CG ASP A 25 -0.298 -7.195 3.644 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.631 -8.150 4.377 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.675 -6.020 3.837 1.00 0.00 O ATOM 0 H ASP A 25 2.104 -5.452 2.432 1.00 0.00 H new ATOM 0 HA ASP A 25 2.190 -8.003 3.818 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.453 -6.715 1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.335 -8.434 2.018 1.00 0.00 H new ATOM 334 N ASN A 26 4.003 -7.720 1.382 1.00 0.00 N ATOM 335 CA ASN A 26 4.855 -8.366 0.390 1.00 0.00 C ATOM 336 C ASN A 26 6.111 -8.938 1.042 1.00 0.00 C ATOM 337 O ASN A 26 6.267 -10.155 1.152 1.00 0.00 O ATOM 338 CB ASN A 26 5.244 -7.371 -0.704 1.00 0.00 C ATOM 339 CG ASN A 26 5.985 -8.032 -1.851 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.273 -8.287 -1.653 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.405 -8.310 -2.901 1.00 0.00 N flip ATOM 0 H ASN A 26 4.340 -6.812 1.700 1.00 0.00 H new ATOM 0 HA ASN A 26 4.293 -9.186 -0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.346 -6.887 -1.087 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.869 -6.589 -0.274 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.414 -8.095 -3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.916 -8.755 -3.663 1.00 0.00 H new ATOM 348 N CYS A 27 7.003 -8.053 1.473 1.00 0.00 N ATOM 349 CA CYS A 27 8.245 -8.469 2.114 1.00 0.00 C ATOM 350 C CYS A 27 8.071 -8.561 3.627 1.00 0.00 C ATOM 351 O CYS A 27 8.520 -9.518 4.257 1.00 0.00 O ATOM 352 CB CYS A 27 9.370 -7.488 1.777 1.00 0.00 C ATOM 353 SG CYS A 27 8.990 -5.753 2.185 1.00 0.00 S ATOM 0 H CYS A 27 6.889 -7.043 1.390 1.00 0.00 H new ATOM 0 HA CYS A 27 8.508 -9.457 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.271 -7.787 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.593 -7.559 0.712 1.00 0.00 H new ATOM 0 HG CYS A 27 8.541 -5.147 1.126 1.00 0.00 H new ATOM 358 N GLY A 28 7.416 -7.559 4.205 1.00 0.00 N ATOM 359 CA GLY A 28 7.195 -7.546 5.639 1.00 0.00 C ATOM 360 C GLY A 28 7.914 -6.402 6.326 1.00 0.00 C ATOM 361 O GLY A 28 8.262 -6.498 7.504 1.00 0.00 O ATOM 0 H GLY A 28 7.034 -6.756 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.126 -7.471 5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.533 -8.491 6.064 1.00 0.00 H new ATOM 365 N ILE A 29 8.139 -5.319 5.591 1.00 0.00 N ATOM 366 CA ILE A 29 8.822 -4.153 6.137 1.00 0.00 C ATOM 367 C ILE A 29 7.882 -3.320 7.002 1.00 0.00 C ATOM 368 O ILE A 29 6.870 -2.811 6.521 1.00 0.00 O ATOM 369 CB ILE A 29 9.398 -3.263 5.020 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.032 -2.005 5.617 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.310 -2.893 4.024 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.178 -1.458 4.794 1.00 0.00 C ATOM 0 H ILE A 29 7.858 -5.224 4.615 1.00 0.00 H new ATOM 0 HA ILE A 29 9.641 -4.527 6.751 1.00 0.00 H new ATOM 0 HB ILE A 29 10.171 -3.821 4.492 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.267 -1.235 5.717 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.391 -2.230 6.621 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.733 -2.264 3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.900 -3.800 3.579 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.516 -2.350 4.537 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.579 -0.567 5.276 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.961 -2.212 4.715 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.820 -1.201 3.797 1.00 0.00 H new ATOM 384 N GLU A 30 8.225 -3.184 8.279 1.00 0.00 N ATOM 385 CA GLU A 30 7.411 -2.411 9.210 1.00 0.00 C ATOM 386 C GLU A 30 8.272 -1.819 10.322 1.00 0.00 C ATOM 387 O GLU A 30 9.107 -2.496 10.923 1.00 0.00 O ATOM 388 CB GLU A 30 6.313 -3.290 9.812 1.00 0.00 C ATOM 389 CG GLU A 30 5.714 -2.725 11.089 1.00 0.00 C ATOM 390 CD GLU A 30 4.854 -3.733 11.826 1.00 0.00 C ATOM 391 OE1 GLU A 30 3.640 -3.798 11.545 1.00 0.00 O ATOM 392 OE2 GLU A 30 5.398 -4.459 12.685 1.00 0.00 O ATOM 0 H GLU A 30 9.060 -3.599 8.692 1.00 0.00 H new ATOM 0 HA GLU A 30 6.949 -1.593 8.658 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.520 -3.422 9.076 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.723 -4.278 10.019 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.517 -2.390 11.745 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.113 -1.848 10.847 1.00 0.00 H new ATOM 399 N PRO A 31 8.064 -0.524 10.605 1.00 0.00 N ATOM 400 CA PRO A 31 7.074 0.291 9.896 1.00 0.00 C ATOM 401 C PRO A 31 7.477 0.569 8.452 1.00 0.00 C ATOM 402 O PRO A 31 8.653 0.479 8.098 1.00 0.00 O ATOM 403 CB PRO A 31 7.043 1.592 10.703 1.00 0.00 C ATOM 404 CG PRO A 31 8.380 1.665 11.355 1.00 0.00 C ATOM 405 CD PRO A 31 8.782 0.243 11.636 1.00 0.00 C ATOM 0 HA PRO A 31 6.108 -0.209 9.829 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.869 2.454 10.058 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.242 1.580 11.442 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.105 2.154 10.705 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.334 2.247 12.276 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.861 0.108 11.559 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.493 -0.065 12.641 1.00 0.00 H new ATOM 413 N ILE A 32 6.495 0.908 7.623 1.00 0.00 N ATOM 414 CA ILE A 32 6.749 1.201 6.218 1.00 0.00 C ATOM 415 C ILE A 32 7.244 2.632 6.036 1.00 0.00 C ATOM 416 O ILE A 32 6.515 3.588 6.296 1.00 0.00 O ATOM 417 CB ILE A 32 5.486 0.993 5.363 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.015 -0.459 5.454 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.757 1.379 3.916 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.596 -0.666 4.973 1.00 0.00 C ATOM 0 H ILE A 32 5.517 0.986 7.900 1.00 0.00 H new ATOM 0 HA ILE A 32 7.521 0.507 5.885 1.00 0.00 H new ATOM 0 HB ILE A 32 4.694 1.636 5.748 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.684 -1.087 4.866 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.091 -0.793 6.489 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.855 1.227 3.324 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.050 2.428 3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.561 0.759 3.519 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.330 -1.719 5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.916 -0.065 5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.518 -0.364 3.929 1.00 0.00 H new ATOM 432 N GLN A 33 8.487 2.770 5.586 1.00 0.00 N ATOM 433 CA GLN A 33 9.078 4.085 5.367 1.00 0.00 C ATOM 434 C GLN A 33 9.003 4.477 3.895 1.00 0.00 C ATOM 435 O GLN A 33 9.350 3.692 3.014 1.00 0.00 O ATOM 436 CB GLN A 33 10.534 4.097 5.836 1.00 0.00 C ATOM 437 CG GLN A 33 11.424 3.119 5.086 1.00 0.00 C ATOM 438 CD GLN A 33 12.717 2.825 5.819 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.799 3.208 5.373 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.613 2.141 6.953 1.00 0.00 N ATOM 0 H GLN A 33 9.104 1.988 5.366 1.00 0.00 H new ATOM 0 HA GLN A 33 8.510 4.812 5.947 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.936 5.103 5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.566 3.862 6.900 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.881 2.187 4.928 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.654 3.525 4.101 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.696 1.843 7.287 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.450 1.914 7.490 1.00 0.00 H new ATOM 449 N GLY A 34 8.546 5.699 3.636 1.00 0.00 N ATOM 450 CA GLY A 34 8.433 6.175 2.270 1.00 0.00 C ATOM 451 C GLY A 34 6.993 6.263 1.804 1.00 0.00 C ATOM 452 O GLY A 34 6.150 6.855 2.479 1.00 0.00 O ATOM 0 H GLY A 34 8.252 6.367 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.898 7.158 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.985 5.507 1.609 1.00 0.00 H new ATOM 456 N VAL A 35 6.710 5.674 0.647 1.00 0.00 N ATOM 457 CA VAL A 35 5.363 5.689 0.091 1.00 0.00 C ATOM 458 C VAL A 35 4.647 4.368 0.348 1.00 0.00 C ATOM 459 O VAL A 35 5.177 3.296 0.053 1.00 0.00 O ATOM 460 CB VAL A 35 5.384 5.962 -1.425 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.968 6.003 -1.980 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.119 7.260 -1.722 1.00 0.00 C ATOM 0 H VAL A 35 7.396 5.180 0.076 1.00 0.00 H new ATOM 0 HA VAL A 35 4.824 6.494 0.590 1.00 0.00 H new ATOM 0 HB VAL A 35 5.918 5.148 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.003 6.197 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.479 5.046 -1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.406 6.796 -1.486 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.124 7.437 -2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.615 8.086 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.145 7.188 -1.361 1.00 0.00 H new ATOM 472 N ARG A 36 3.441 4.451 0.899 1.00 0.00 N ATOM 473 CA ARG A 36 2.652 3.262 1.197 1.00 0.00 C ATOM 474 C ARG A 36 1.600 3.023 0.118 1.00 0.00 C ATOM 475 O ARG A 36 0.558 3.679 0.098 1.00 0.00 O ATOM 476 CB ARG A 36 1.977 3.400 2.562 1.00 0.00 C ATOM 477 CG ARG A 36 1.046 2.247 2.901 1.00 0.00 C ATOM 478 CD ARG A 36 0.384 2.445 4.255 1.00 0.00 C ATOM 479 NE ARG A 36 -0.570 3.552 4.242 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.908 4.244 5.324 1.00 0.00 C ATOM 481 NH1 ARG A 36 -0.373 3.945 6.500 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.783 5.237 5.231 1.00 0.00 N ATOM 0 H ARG A 36 2.988 5.330 1.148 1.00 0.00 H new ATOM 0 HA ARG A 36 3.326 2.406 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.745 3.474 3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.411 4.331 2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.281 2.157 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.608 1.313 2.903 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.129 1.528 4.545 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.149 2.635 5.008 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.000 3.807 3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.300 3.182 6.575 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.634 4.478 7.329 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.197 5.469 4.328 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.042 5.768 6.062 1.00 0.00 H new ATOM 496 N TRP A 37 1.880 2.082 -0.776 1.00 0.00 N ATOM 497 CA TRP A 37 0.957 1.757 -1.858 1.00 0.00 C ATOM 498 C TRP A 37 -0.259 1.005 -1.329 1.00 0.00 C ATOM 499 O TRP A 37 -0.238 -0.220 -1.205 1.00 0.00 O ATOM 500 CB TRP A 37 1.665 0.921 -2.925 1.00 0.00 C ATOM 501 CG TRP A 37 2.636 1.710 -3.750 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.961 1.911 -3.487 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.358 2.404 -4.971 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.523 2.688 -4.471 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.561 3.004 -5.393 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.210 2.577 -5.749 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.645 3.762 -6.557 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.296 3.330 -6.905 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.506 3.915 -7.300 1.00 0.00 C ATOM 0 H TRP A 37 2.738 1.531 -0.774 1.00 0.00 H new ATOM 0 HA TRP A 37 0.616 2.691 -2.305 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.194 0.100 -2.441 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.918 0.476 -3.582 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.489 1.517 -2.631 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.499 2.982 -4.509 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.272 2.130 -5.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.577 4.214 -6.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.415 3.470 -7.514 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.541 4.498 -8.208 1.00 0.00 H new ATOM 520 N HIS A 38 -1.318 1.745 -1.018 1.00 0.00 N ATOM 521 CA HIS A 38 -2.545 1.147 -0.503 1.00 0.00 C ATOM 522 C HIS A 38 -3.466 0.727 -1.645 1.00 0.00 C ATOM 523 O HIS A 38 -3.879 1.553 -2.458 1.00 0.00 O ATOM 524 CB HIS A 38 -3.269 2.129 0.417 1.00 0.00 C ATOM 525 CG HIS A 38 -4.755 1.942 0.442 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.384 1.022 1.254 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.738 2.565 -0.250 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.689 1.086 1.059 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.930 2.014 0.151 1.00 0.00 N ATOM 0 H HIS A 38 -1.352 2.760 -1.114 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.275 0.258 0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.880 2.020 1.429 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.044 3.147 0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.609 3.349 -0.981 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.433 0.482 1.558 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.852 2.279 -0.196 1.00 0.00 H new ATOM 537 N CYS A 39 -3.782 -0.562 -1.700 1.00 0.00 N ATOM 538 CA CYS A 39 -4.653 -1.093 -2.742 1.00 0.00 C ATOM 539 C CYS A 39 -5.964 -0.314 -2.804 1.00 0.00 C ATOM 540 O CYS A 39 -6.463 0.162 -1.785 1.00 0.00 O ATOM 541 CB CYS A 39 -4.939 -2.575 -2.491 1.00 0.00 C ATOM 542 SG CYS A 39 -5.867 -3.390 -3.830 1.00 0.00 S ATOM 0 H CYS A 39 -3.448 -1.259 -1.035 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.141 -0.986 -3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.993 -3.098 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.501 -2.673 -1.562 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.514 -4.411 -3.351 1.00 0.00 H new ATOM 547 N GLN A 40 -6.515 -0.190 -4.007 1.00 0.00 N ATOM 548 CA GLN A 40 -7.768 0.531 -4.201 1.00 0.00 C ATOM 549 C GLN A 40 -8.935 -0.438 -4.358 1.00 0.00 C ATOM 550 O GLN A 40 -10.024 -0.203 -3.834 1.00 0.00 O ATOM 551 CB GLN A 40 -7.673 1.438 -5.430 1.00 0.00 C ATOM 552 CG GLN A 40 -6.391 2.251 -5.488 1.00 0.00 C ATOM 553 CD GLN A 40 -6.460 3.378 -6.501 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.541 3.759 -6.949 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.303 3.917 -6.867 1.00 0.00 N ATOM 0 H GLN A 40 -6.115 -0.579 -4.861 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.946 1.145 -3.318 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.746 0.826 -6.329 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.525 2.118 -5.436 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.184 2.666 -4.502 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.559 1.593 -5.738 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.430 3.570 -6.470 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.287 4.679 -7.545 1.00 0.00 H new ATOM 564 N ASP A 41 -8.700 -1.526 -5.083 1.00 0.00 N ATOM 565 CA ASP A 41 -9.732 -2.532 -5.308 1.00 0.00 C ATOM 566 C ASP A 41 -10.202 -3.134 -3.988 1.00 0.00 C ATOM 567 O ASP A 41 -11.395 -3.139 -3.685 1.00 0.00 O ATOM 568 CB ASP A 41 -9.207 -3.635 -6.228 1.00 0.00 C ATOM 569 CG ASP A 41 -9.448 -3.331 -7.694 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.386 -2.142 -8.070 1.00 0.00 O ATOM 571 OD2 ASP A 41 -9.700 -4.281 -8.464 1.00 0.00 O ATOM 0 H ASP A 41 -7.805 -1.734 -5.525 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.581 -2.044 -5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.138 -3.767 -6.058 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.690 -4.578 -5.972 1.00 0.00 H new ATOM 576 N CYS A 42 -9.256 -3.643 -3.206 1.00 0.00 N ATOM 577 CA CYS A 42 -9.571 -4.250 -1.918 1.00 0.00 C ATOM 578 C CYS A 42 -10.531 -3.369 -1.123 1.00 0.00 C ATOM 579 O CYS A 42 -10.559 -2.148 -1.271 1.00 0.00 O ATOM 580 CB CYS A 42 -8.291 -4.485 -1.114 1.00 0.00 C ATOM 581 SG CYS A 42 -7.335 -5.941 -1.646 1.00 0.00 S ATOM 0 H CYS A 42 -8.264 -3.647 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.055 -5.209 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.659 -3.601 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.552 -4.600 -0.062 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.482 -6.112 -2.926 1.00 0.00 H new ATOM 586 N PRO A 43 -11.336 -4.004 -0.257 1.00 0.00 N ATOM 587 CA PRO A 43 -12.311 -3.298 0.579 1.00 0.00 C ATOM 588 C PRO A 43 -11.644 -2.458 1.664 1.00 0.00 C ATOM 589 O PRO A 43 -10.450 -2.584 1.934 1.00 0.00 O ATOM 590 CB PRO A 43 -13.126 -4.431 1.207 1.00 0.00 C ATOM 591 CG PRO A 43 -12.210 -5.606 1.200 1.00 0.00 C ATOM 592 CD PRO A 43 -11.356 -5.458 -0.029 1.00 0.00 C ATOM 0 HA PRO A 43 -12.909 -2.594 0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.439 -4.179 2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.032 -4.632 0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.597 -5.628 2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.773 -6.539 1.174 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.353 -5.854 0.129 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.780 -5.992 -0.879 1.00 0.00 H new ATOM 600 N PRO A 44 -12.432 -1.580 2.301 1.00 0.00 N ATOM 601 CA PRO A 44 -11.939 -0.703 3.367 1.00 0.00 C ATOM 602 C PRO A 44 -11.600 -1.471 4.640 1.00 0.00 C ATOM 603 O PRO A 44 -11.104 -0.897 5.608 1.00 0.00 O ATOM 604 CB PRO A 44 -13.112 0.249 3.614 1.00 0.00 C ATOM 605 CG PRO A 44 -14.316 -0.511 3.176 1.00 0.00 C ATOM 606 CD PRO A 44 -13.865 -1.376 2.031 1.00 0.00 C ATOM 0 HA PRO A 44 -11.015 -0.199 3.085 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.181 0.528 4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.999 1.172 3.046 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.713 -1.117 3.990 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.112 0.165 2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.407 -2.321 2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.027 -0.888 1.070 1.00 0.00 H new ATOM 614 N GLU A 45 -11.870 -2.773 4.630 1.00 0.00 N ATOM 615 CA GLU A 45 -11.593 -3.619 5.785 1.00 0.00 C ATOM 616 C GLU A 45 -10.394 -4.524 5.521 1.00 0.00 C ATOM 617 O GLU A 45 -9.632 -4.844 6.433 1.00 0.00 O ATOM 618 CB GLU A 45 -12.820 -4.467 6.129 1.00 0.00 C ATOM 619 CG GLU A 45 -13.985 -3.658 6.673 1.00 0.00 C ATOM 620 CD GLU A 45 -14.848 -4.452 7.635 1.00 0.00 C ATOM 621 OE1 GLU A 45 -15.689 -5.244 7.163 1.00 0.00 O ATOM 622 OE2 GLU A 45 -14.681 -4.281 8.861 1.00 0.00 O ATOM 0 H GLU A 45 -12.280 -3.264 3.836 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.359 -2.972 6.630 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -13.145 -5.000 5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.536 -5.220 6.864 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.602 -2.773 7.180 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.599 -3.309 5.843 1.00 0.00 H new ATOM 629 N MET A 46 -10.233 -4.933 4.266 1.00 0.00 N ATOM 630 CA MET A 46 -9.126 -5.801 3.882 1.00 0.00 C ATOM 631 C MET A 46 -8.091 -5.032 3.066 1.00 0.00 C ATOM 632 O MET A 46 -7.425 -5.598 2.200 1.00 0.00 O ATOM 633 CB MET A 46 -9.642 -6.995 3.077 1.00 0.00 C ATOM 634 CG MET A 46 -8.670 -8.163 3.033 1.00 0.00 C ATOM 635 SD MET A 46 -8.374 -8.882 4.659 1.00 0.00 S ATOM 636 CE MET A 46 -7.531 -10.398 4.211 1.00 0.00 C ATOM 0 H MET A 46 -10.855 -4.677 3.499 1.00 0.00 H new ATOM 0 HA MET A 46 -8.649 -6.165 4.792 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.585 -7.333 3.508 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.855 -6.671 2.058 1.00 0.00 H new ATOM 0 HG2 MET A 46 -9.061 -8.931 2.366 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.723 -7.827 2.611 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.281 -10.956 5.114 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.181 -11.003 3.579 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.617 -10.159 3.667 1.00 0.00 H new ATOM 646 N SER A 47 -7.962 -3.740 3.349 1.00 0.00 N ATOM 647 CA SER A 47 -7.010 -2.893 2.639 1.00 0.00 C ATOM 648 C SER A 47 -5.587 -3.414 2.810 1.00 0.00 C ATOM 649 O SER A 47 -5.202 -3.860 3.891 1.00 0.00 O ATOM 650 CB SER A 47 -7.102 -1.452 3.144 1.00 0.00 C ATOM 651 OG SER A 47 -6.855 -1.383 4.538 1.00 0.00 O ATOM 0 H SER A 47 -8.504 -3.257 4.065 1.00 0.00 H new ATOM 0 HA SER A 47 -7.261 -2.916 1.579 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.381 -0.830 2.613 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.091 -1.050 2.926 1.00 0.00 H new ATOM 0 HG SER A 47 -6.918 -0.451 4.836 1.00 0.00 H new ATOM 657 N LEU A 48 -4.809 -3.354 1.735 1.00 0.00 N ATOM 658 CA LEU A 48 -3.426 -3.819 1.763 1.00 0.00 C ATOM 659 C LEU A 48 -2.455 -2.645 1.688 1.00 0.00 C ATOM 660 O LEU A 48 -2.841 -1.528 1.342 1.00 0.00 O ATOM 661 CB LEU A 48 -3.168 -4.784 0.605 1.00 0.00 C ATOM 662 CG LEU A 48 -3.681 -6.212 0.795 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.392 -7.052 -0.440 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.054 -6.844 2.030 1.00 0.00 C ATOM 0 H LEU A 48 -5.112 -2.988 0.833 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.263 -4.341 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.625 -4.371 -0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.094 -4.826 0.426 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.761 -6.173 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.764 -8.065 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.888 -6.611 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.317 -7.083 -0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.430 -7.860 2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.970 -6.870 1.915 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.312 -6.255 2.911 1.00 0.00 H new ATOM 676 N ASP A 49 -1.193 -2.906 2.012 1.00 0.00 N ATOM 677 CA ASP A 49 -0.166 -1.872 1.977 1.00 0.00 C ATOM 678 C ASP A 49 1.149 -2.430 1.440 1.00 0.00 C ATOM 679 O ASP A 49 1.654 -3.440 1.932 1.00 0.00 O ATOM 680 CB ASP A 49 0.047 -1.288 3.375 1.00 0.00 C ATOM 681 CG ASP A 49 -1.228 -1.268 4.194 1.00 0.00 C ATOM 682 OD1 ASP A 49 -1.607 -2.332 4.728 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.847 -0.189 4.302 1.00 0.00 O ATOM 0 H ASP A 49 -0.857 -3.825 2.302 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.504 -1.081 1.308 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.803 -1.873 3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.435 -0.273 3.286 1.00 0.00 H new ATOM 688 N PHE A 50 1.698 -1.767 0.428 1.00 0.00 N ATOM 689 CA PHE A 50 2.953 -2.198 -0.177 1.00 0.00 C ATOM 690 C PHE A 50 3.976 -1.066 -0.172 1.00 0.00 C ATOM 691 O PHE A 50 3.670 0.065 -0.551 1.00 0.00 O ATOM 692 CB PHE A 50 2.714 -2.678 -1.610 1.00 0.00 C ATOM 693 CG PHE A 50 1.728 -3.807 -1.708 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.123 -5.113 -1.464 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.406 -3.563 -2.042 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.219 -6.153 -1.554 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.504 -4.600 -2.133 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.097 -5.896 -1.888 1.00 0.00 C ATOM 0 H PHE A 50 1.294 -0.929 0.009 1.00 0.00 H new ATOM 0 HA PHE A 50 3.348 -3.024 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.357 -1.841 -2.210 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.663 -2.997 -2.041 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.150 -5.320 -1.200 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.082 -2.551 -2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.540 -7.166 -1.364 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.532 -4.396 -2.395 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.806 -6.708 -1.957 1.00 0.00 H new ATOM 708 N CYS A 51 5.193 -1.379 0.261 1.00 0.00 N ATOM 709 CA CYS A 51 6.262 -0.390 0.317 1.00 0.00 C ATOM 710 C CYS A 51 6.772 -0.059 -1.082 1.00 0.00 C ATOM 711 O CYS A 51 6.818 -0.923 -1.958 1.00 0.00 O ATOM 712 CB CYS A 51 7.414 -0.903 1.184 1.00 0.00 C ATOM 713 SG CYS A 51 8.263 -2.364 0.503 1.00 0.00 S ATOM 0 H CYS A 51 5.463 -2.310 0.578 1.00 0.00 H new ATOM 0 HA CYS A 51 5.858 0.520 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.141 -0.102 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.029 -1.148 2.174 1.00 0.00 H new ATOM 0 HG CYS A 51 9.322 -2.620 1.212 1.00 0.00 H new ATOM 718 N ASP A 52 7.154 1.197 -1.285 1.00 0.00 N ATOM 719 CA ASP A 52 7.661 1.643 -2.578 1.00 0.00 C ATOM 720 C ASP A 52 8.488 0.547 -3.244 1.00 0.00 C ATOM 721 O ASP A 52 8.502 0.424 -4.468 1.00 0.00 O ATOM 722 CB ASP A 52 8.507 2.906 -2.410 1.00 0.00 C ATOM 723 CG ASP A 52 9.589 3.023 -3.464 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.246 3.234 -4.646 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.781 2.903 -3.108 1.00 0.00 O ATOM 0 H ASP A 52 7.122 1.925 -0.571 1.00 0.00 H new ATOM 0 HA ASP A 52 6.808 1.869 -3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.860 3.782 -2.459 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.966 2.903 -1.421 1.00 0.00 H new ATOM 730 N SER A 53 9.178 -0.244 -2.429 1.00 0.00 N ATOM 731 CA SER A 53 10.012 -1.326 -2.939 1.00 0.00 C ATOM 732 C SER A 53 9.157 -2.412 -3.586 1.00 0.00 C ATOM 733 O SER A 53 9.466 -2.895 -4.675 1.00 0.00 O ATOM 734 CB SER A 53 10.851 -1.927 -1.810 1.00 0.00 C ATOM 735 OG SER A 53 11.920 -2.702 -2.326 1.00 0.00 O ATOM 0 H SER A 53 9.176 -0.156 -1.413 1.00 0.00 H new ATOM 0 HA SER A 53 10.678 -0.912 -3.696 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.246 -1.129 -1.182 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.220 -2.549 -1.175 1.00 0.00 H new ATOM 0 HG SER A 53 12.442 -3.074 -1.585 1.00 0.00 H new ATOM 741 N CYS A 54 8.080 -2.792 -2.906 1.00 0.00 N ATOM 742 CA CYS A 54 7.179 -3.820 -3.412 1.00 0.00 C ATOM 743 C CYS A 54 5.998 -3.195 -4.148 1.00 0.00 C ATOM 744 O CYS A 54 4.939 -3.809 -4.279 1.00 0.00 O ATOM 745 CB CYS A 54 6.674 -4.695 -2.263 1.00 0.00 C ATOM 746 SG CYS A 54 7.996 -5.517 -1.317 1.00 0.00 S ATOM 0 H CYS A 54 7.810 -2.403 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 54 7.734 -4.440 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.085 -4.079 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.004 -5.455 -2.666 1.00 0.00 H new ATOM 0 HG CYS A 54 8.060 -6.769 -1.660 1.00 0.00 H new ATOM 751 N SER A 55 6.187 -1.969 -4.626 1.00 0.00 N ATOM 752 CA SER A 55 5.137 -1.259 -5.346 1.00 0.00 C ATOM 753 C SER A 55 4.889 -1.893 -6.711 1.00 0.00 C ATOM 754 O SER A 55 3.750 -1.978 -7.170 1.00 0.00 O ATOM 755 CB SER A 55 5.513 0.215 -5.516 1.00 0.00 C ATOM 756 OG SER A 55 6.498 0.376 -6.523 1.00 0.00 O ATOM 0 H SER A 55 7.058 -1.447 -4.527 1.00 0.00 H new ATOM 0 HA SER A 55 4.220 -1.328 -4.761 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.626 0.793 -5.775 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.886 0.610 -4.571 1.00 0.00 H new ATOM 0 HG SER A 55 7.384 0.432 -6.108 1.00 0.00 H new ATOM 762 N ASP A 56 5.963 -2.336 -7.354 1.00 0.00 N ATOM 763 CA ASP A 56 5.864 -2.964 -8.667 1.00 0.00 C ATOM 764 C ASP A 56 5.726 -4.478 -8.536 1.00 0.00 C ATOM 765 O ASP A 56 5.901 -5.213 -9.508 1.00 0.00 O ATOM 766 CB ASP A 56 7.090 -2.622 -9.514 1.00 0.00 C ATOM 767 CG ASP A 56 7.078 -3.321 -10.859 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.311 -2.888 -11.745 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.836 -4.299 -11.027 1.00 0.00 O ATOM 0 H ASP A 56 6.913 -2.272 -6.988 1.00 0.00 H new ATOM 0 HA ASP A 56 4.973 -2.577 -9.161 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.132 -1.544 -9.669 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.993 -2.901 -8.971 1.00 0.00 H new ATOM 774 N CYS A 57 5.414 -4.936 -7.329 1.00 0.00 N ATOM 775 CA CYS A 57 5.256 -6.363 -7.070 1.00 0.00 C ATOM 776 C CYS A 57 3.806 -6.794 -7.268 1.00 0.00 C ATOM 777 O CYS A 57 2.886 -5.982 -7.160 1.00 0.00 O ATOM 778 CB CYS A 57 5.710 -6.698 -5.649 1.00 0.00 C ATOM 779 SG CYS A 57 7.505 -6.729 -5.436 1.00 0.00 S ATOM 0 H CYS A 57 5.265 -4.340 -6.514 1.00 0.00 H new ATOM 0 HA CYS A 57 5.879 -6.907 -7.780 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.286 -5.966 -4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.305 -7.670 -5.369 1.00 0.00 H new ATOM 0 HG CYS A 57 7.791 -7.019 -4.201 1.00 0.00 H new ATOM 785 N LEU A 58 3.610 -8.074 -7.561 1.00 0.00 N ATOM 786 CA LEU A 58 2.271 -8.614 -7.776 1.00 0.00 C ATOM 787 C LEU A 58 1.928 -9.657 -6.718 1.00 0.00 C ATOM 788 O LEU A 58 2.563 -10.709 -6.639 1.00 0.00 O ATOM 789 CB LEU A 58 2.168 -9.232 -9.171 1.00 0.00 C ATOM 790 CG LEU A 58 0.787 -9.183 -9.826 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.389 -7.747 -10.128 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.769 -10.022 -11.096 1.00 0.00 C ATOM 0 H LEU A 58 4.361 -8.758 -7.655 1.00 0.00 H new ATOM 0 HA LEU A 58 1.557 -7.794 -7.695 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.877 -8.724 -9.825 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.482 -10.274 -9.109 1.00 0.00 H new ATOM 0 HG LEU A 58 0.061 -9.600 -9.128 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.596 -7.733 -10.594 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.360 -7.175 -9.201 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.117 -7.303 -10.806 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.221 -9.976 -11.549 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.507 -9.635 -11.798 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.008 -11.057 -10.852 1.00 0.00 H new ATOM 804 N HIS A 59 0.917 -9.360 -5.908 1.00 0.00 N ATOM 805 CA HIS A 59 0.486 -10.274 -4.856 1.00 0.00 C ATOM 806 C HIS A 59 -1.006 -10.571 -4.971 1.00 0.00 C ATOM 807 O HIS A 59 -1.827 -9.657 -5.027 1.00 0.00 O ATOM 808 CB HIS A 59 0.796 -9.684 -3.480 1.00 0.00 C ATOM 809 CG HIS A 59 0.850 -10.707 -2.387 1.00 0.00 C ATOM 810 ND1 HIS A 59 -0.061 -11.046 -1.446 1.00 0.00 N flip ATOM 811 CD2 HIS A 59 1.943 -11.520 -2.171 1.00 0.00 C flip ATOM 812 CE1 HIS A 59 0.491 -12.048 -0.686 1.00 0.00 C flip ATOM 813 NE2 HIS A 59 1.701 -12.316 -1.144 1.00 0.00 N flip ATOM 0 H HIS A 59 0.381 -8.494 -5.960 1.00 0.00 H new ATOM 0 HA HIS A 59 1.034 -11.209 -4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.752 -9.162 -3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.038 -8.941 -3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.854 -11.508 -2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.014 -12.537 0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.339 -13.018 -0.769 1.00 0.00 H new ATOM 821 N GLU A 60 -1.348 -11.856 -5.005 1.00 0.00 N ATOM 822 CA GLU A 60 -2.741 -12.272 -5.115 1.00 0.00 C ATOM 823 C GLU A 60 -3.173 -13.058 -3.881 1.00 0.00 C ATOM 824 O GLU A 60 -2.620 -14.117 -3.580 1.00 0.00 O ATOM 825 CB GLU A 60 -2.945 -13.120 -6.372 1.00 0.00 C ATOM 826 CG GLU A 60 -2.956 -12.311 -7.658 1.00 0.00 C ATOM 827 CD GLU A 60 -3.829 -12.932 -8.731 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.492 -14.039 -9.202 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.848 -12.312 -9.100 1.00 0.00 O ATOM 0 H GLU A 60 -0.680 -12.625 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.357 -11.376 -5.187 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.152 -13.866 -6.429 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.887 -13.662 -6.286 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.311 -11.302 -7.445 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.937 -12.218 -8.033 1.00 0.00 H new ATOM 836 N THR A 61 -4.165 -12.533 -3.169 1.00 0.00 N ATOM 837 CA THR A 61 -4.671 -13.183 -1.967 1.00 0.00 C ATOM 838 C THR A 61 -6.152 -13.516 -2.104 1.00 0.00 C ATOM 839 O THR A 61 -6.756 -13.286 -3.152 1.00 0.00 O ATOM 840 CB THR A 61 -4.468 -12.299 -0.722 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.384 -11.199 -0.748 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.041 -11.776 -0.656 1.00 0.00 C ATOM 0 H THR A 61 -4.634 -11.658 -3.404 1.00 0.00 H new ATOM 0 HA THR A 61 -4.104 -14.106 -1.844 1.00 0.00 H new ATOM 0 HB THR A 61 -4.656 -12.907 0.163 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.250 -10.643 0.048 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.922 -11.154 0.231 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.348 -12.616 -0.607 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.829 -11.183 -1.546 1.00 0.00 H new ATOM 850 N ASP A 62 -6.733 -14.059 -1.039 1.00 0.00 N ATOM 851 CA ASP A 62 -8.145 -14.422 -1.040 1.00 0.00 C ATOM 852 C ASP A 62 -8.978 -13.362 -1.754 1.00 0.00 C ATOM 853 O ASP A 62 -9.773 -13.677 -2.640 1.00 0.00 O ATOM 854 CB ASP A 62 -8.648 -14.604 0.393 1.00 0.00 C ATOM 855 CG ASP A 62 -7.883 -15.676 1.143 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.935 -16.850 0.718 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.231 -15.342 2.155 1.00 0.00 O ATOM 0 H ASP A 62 -6.247 -14.257 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.252 -15.365 -1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.562 -13.658 0.928 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.706 -14.864 0.373 1.00 0.00 H new ATOM 862 N ILE A 63 -8.791 -12.106 -1.362 1.00 0.00 N ATOM 863 CA ILE A 63 -9.526 -11.001 -1.964 1.00 0.00 C ATOM 864 C ILE A 63 -8.652 -10.233 -2.950 1.00 0.00 C ATOM 865 O ILE A 63 -9.040 -10.011 -4.098 1.00 0.00 O ATOM 866 CB ILE A 63 -10.052 -10.025 -0.895 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.837 -10.785 0.177 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.921 -8.955 -1.537 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.349 -9.899 1.291 1.00 0.00 C ATOM 0 H ILE A 63 -8.137 -11.829 -0.630 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.373 -11.437 -2.494 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.202 -9.537 -0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.681 -11.290 -0.292 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.199 -11.559 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.285 -8.273 -0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.333 -8.399 -2.267 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.768 -9.425 -2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.896 -10.504 2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.508 -9.413 1.786 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -12.013 -9.141 0.877 1.00 0.00 H new ATOM 881 N HIS A 64 -7.469 -9.832 -2.496 1.00 0.00 N ATOM 882 CA HIS A 64 -6.537 -9.090 -3.339 1.00 0.00 C ATOM 883 C HIS A 64 -6.151 -9.906 -4.569 1.00 0.00 C ATOM 884 O HIS A 64 -6.051 -11.132 -4.509 1.00 0.00 O ATOM 885 CB HIS A 64 -5.285 -8.717 -2.546 1.00 0.00 C ATOM 886 CG HIS A 64 -4.339 -7.835 -3.301 1.00 0.00 C ATOM 887 ND1 HIS A 64 -3.002 -7.929 -3.494 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.741 -6.695 -3.965 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.625 -6.856 -4.264 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.693 -6.127 -4.534 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.133 -10.008 -1.549 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.032 -8.177 -3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.584 -8.213 -1.627 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.764 -9.629 -2.255 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.389 -8.661 -3.134 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.754 -6.325 -4.012 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.619 -6.643 -4.595 1.00 0.00 H new ATOM 898 N LYS A 65 -5.936 -9.218 -5.686 1.00 0.00 N ATOM 899 CA LYS A 65 -5.560 -9.878 -6.931 1.00 0.00 C ATOM 900 C LYS A 65 -4.551 -9.038 -7.708 1.00 0.00 C ATOM 901 O LYS A 65 -4.097 -7.999 -7.231 1.00 0.00 O ATOM 902 CB LYS A 65 -6.800 -10.132 -7.792 1.00 0.00 C ATOM 903 CG LYS A 65 -7.794 -11.089 -7.159 1.00 0.00 C ATOM 904 CD LYS A 65 -7.292 -12.523 -7.200 1.00 0.00 C ATOM 905 CE LYS A 65 -8.071 -13.413 -6.244 1.00 0.00 C ATOM 906 NZ LYS A 65 -8.116 -14.826 -6.714 1.00 0.00 N ATOM 0 H LYS A 65 -6.016 -8.203 -5.754 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.097 -10.833 -6.682 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.297 -9.182 -7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.487 -10.532 -8.756 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.975 -10.795 -6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.748 -11.022 -7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.380 -12.912 -8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.234 -12.547 -6.940 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.613 -13.373 -5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.087 -13.032 -6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.656 -15.401 -6.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.576 -14.867 -7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.148 -15.198 -6.789 1.00 0.00 H new ATOM 920 N GLU A 66 -4.208 -9.495 -8.908 1.00 0.00 N ATOM 921 CA GLU A 66 -3.253 -8.785 -9.751 1.00 0.00 C ATOM 922 C GLU A 66 -3.936 -7.650 -10.509 1.00 0.00 C ATOM 923 O GLU A 66 -3.302 -6.656 -10.863 1.00 0.00 O ATOM 924 CB GLU A 66 -2.594 -9.749 -10.739 1.00 0.00 C ATOM 925 CG GLU A 66 -3.589 -10.540 -11.572 1.00 0.00 C ATOM 926 CD GLU A 66 -2.966 -11.124 -12.826 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.284 -12.165 -12.721 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.160 -10.539 -13.912 1.00 0.00 O ATOM 0 H GLU A 66 -4.577 -10.353 -9.318 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.485 -8.358 -9.106 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.943 -9.184 -11.406 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.960 -10.444 -10.188 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.003 -11.347 -10.967 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.420 -9.892 -11.851 1.00 0.00 H new ATOM 935 N ASP A 67 -5.232 -7.808 -10.756 1.00 0.00 N ATOM 936 CA ASP A 67 -6.002 -6.798 -11.472 1.00 0.00 C ATOM 937 C ASP A 67 -6.241 -5.573 -10.594 1.00 0.00 C ATOM 938 O ASP A 67 -6.459 -4.470 -11.096 1.00 0.00 O ATOM 939 CB ASP A 67 -7.340 -7.378 -11.934 1.00 0.00 C ATOM 940 CG ASP A 67 -8.306 -6.307 -12.400 1.00 0.00 C ATOM 941 OD1 ASP A 67 -8.253 -5.938 -13.592 1.00 0.00 O ATOM 942 OD2 ASP A 67 -9.114 -5.835 -11.573 1.00 0.00 O ATOM 0 H ASP A 67 -5.771 -8.626 -10.471 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.427 -6.490 -12.345 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.166 -8.084 -12.746 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.791 -7.939 -11.116 1.00 0.00 H new ATOM 947 N HIS A 68 -6.198 -5.775 -9.281 1.00 0.00 N ATOM 948 CA HIS A 68 -6.410 -4.687 -8.333 1.00 0.00 C ATOM 949 C HIS A 68 -5.408 -3.560 -8.567 1.00 0.00 C ATOM 950 O HIS A 68 -4.347 -3.773 -9.152 1.00 0.00 O ATOM 951 CB HIS A 68 -6.291 -5.202 -6.899 1.00 0.00 C ATOM 952 CG HIS A 68 -7.464 -6.023 -6.457 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.951 -6.007 -5.168 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.248 -6.886 -7.144 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.983 -6.826 -5.079 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.185 -7.372 -6.265 1.00 0.00 N ATOM 0 H HIS A 68 -6.018 -6.682 -8.849 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.415 -4.294 -8.487 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.385 -5.801 -6.811 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.178 -4.353 -6.225 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.154 -7.144 -8.188 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.563 -7.017 -4.188 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.917 -8.045 -6.491 1.00 0.00 H new ATOM 964 N GLN A 69 -5.754 -2.362 -8.106 1.00 0.00 N ATOM 965 CA GLN A 69 -4.885 -1.203 -8.266 1.00 0.00 C ATOM 966 C GLN A 69 -4.245 -0.814 -6.938 1.00 0.00 C ATOM 967 O GLN A 69 -4.675 -1.264 -5.874 1.00 0.00 O ATOM 968 CB GLN A 69 -5.676 -0.021 -8.831 1.00 0.00 C ATOM 969 CG GLN A 69 -4.828 0.947 -9.640 1.00 0.00 C ATOM 970 CD GLN A 69 -5.660 1.841 -10.539 1.00 0.00 C ATOM 971 OE1 GLN A 69 -6.824 2.119 -10.250 1.00 0.00 O ATOM 972 NE2 GLN A 69 -5.066 2.296 -11.636 1.00 0.00 N ATOM 0 H GLN A 69 -6.629 -2.169 -7.619 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.092 -1.469 -8.965 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.480 -0.401 -9.461 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -6.144 0.519 -8.008 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -4.242 1.566 -8.961 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -4.121 0.383 -10.248 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.099 2.040 -11.836 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -5.577 2.902 -12.279 1.00 0.00 H new ATOM 981 N LEU A 70 -3.217 0.024 -7.005 1.00 0.00 N ATOM 982 CA LEU A 70 -2.517 0.474 -5.807 1.00 0.00 C ATOM 983 C LEU A 70 -2.465 1.998 -5.746 1.00 0.00 C ATOM 984 O LEU A 70 -2.314 2.664 -6.770 1.00 0.00 O ATOM 985 CB LEU A 70 -1.099 -0.098 -5.776 1.00 0.00 C ATOM 986 CG LEU A 70 -0.989 -1.622 -5.814 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.469 -2.051 -5.890 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.665 -2.237 -4.598 1.00 0.00 C ATOM 0 H LEU A 70 -2.849 0.406 -7.876 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.067 0.113 -4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.547 0.307 -6.624 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.604 0.260 -4.873 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.499 -1.981 -6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.527 -3.139 -5.916 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.922 -1.642 -6.793 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.003 -1.680 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.576 -3.322 -4.643 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.185 -1.871 -3.691 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.719 -1.959 -4.588 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.589 2.541 -4.539 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.554 3.986 -4.346 1.00 0.00 C ATOM 1002 C GLU A 71 -1.286 4.406 -3.608 1.00 0.00 C ATOM 1003 O GLU A 71 -1.066 4.054 -2.449 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.787 4.449 -3.567 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.787 5.936 -3.254 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.142 6.435 -2.793 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.620 5.969 -1.738 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.726 7.293 -3.489 1.00 0.00 O ATOM 0 H GLU A 71 -2.714 2.003 -3.681 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.555 4.458 -5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.681 4.207 -4.142 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.847 3.890 -2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.046 6.141 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.483 6.490 -4.142 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.430 5.178 -4.295 1.00 0.00 N ATOM 1016 CA PRO A 72 0.831 5.663 -3.726 1.00 0.00 C ATOM 1017 C PRO A 72 0.611 6.707 -2.637 1.00 0.00 C ATOM 1018 O PRO A 72 0.238 7.846 -2.922 1.00 0.00 O ATOM 1019 CB PRO A 72 1.546 6.286 -4.928 1.00 0.00 C ATOM 1020 CG PRO A 72 0.451 6.667 -5.864 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.628 5.636 -5.681 1.00 0.00 C ATOM 0 HA PRO A 72 1.395 4.864 -3.244 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.134 7.155 -4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.234 5.578 -5.390 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.077 7.666 -5.641 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.806 6.682 -6.894 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.620 6.063 -5.825 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.527 4.817 -6.393 1.00 0.00 H new ATOM 1029 N ILE A 73 0.844 6.312 -1.390 1.00 0.00 N ATOM 1030 CA ILE A 73 0.673 7.215 -0.258 1.00 0.00 C ATOM 1031 C ILE A 73 2.014 7.769 0.211 1.00 0.00 C ATOM 1032 O ILE A 73 2.751 7.104 0.941 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.021 6.512 0.923 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.368 5.936 0.482 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.206 7.481 2.081 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.947 4.936 1.458 1.00 0.00 C ATOM 0 H ILE A 73 1.152 5.373 -1.138 1.00 0.00 H new ATOM 0 HA ILE A 73 0.044 8.036 -0.602 1.00 0.00 H new ATOM 0 HB ILE A 73 0.611 5.690 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.077 6.753 0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.248 5.456 -0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.698 6.970 2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.767 7.847 2.408 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.820 8.321 1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.902 4.570 1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.258 4.100 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.099 5.417 2.424 1.00 0.00 H new ATOM 1048 N TYR A 74 2.325 8.989 -0.211 1.00 0.00 N ATOM 1049 CA TYR A 74 3.578 9.633 0.165 1.00 0.00 C ATOM 1050 C TYR A 74 3.595 9.961 1.655 1.00 0.00 C ATOM 1051 O TYR A 74 4.611 9.786 2.328 1.00 0.00 O ATOM 1052 CB TYR A 74 3.785 10.909 -0.652 1.00 0.00 C ATOM 1053 CG TYR A 74 4.150 10.650 -2.097 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.405 9.772 -2.875 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.239 11.282 -2.683 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.735 9.532 -4.195 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.575 11.050 -4.003 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.820 10.174 -4.754 1.00 0.00 C ATOM 1059 OH TYR A 74 5.152 9.938 -6.069 1.00 0.00 O ATOM 0 H TYR A 74 1.726 9.553 -0.814 1.00 0.00 H new ATOM 0 HA TYR A 74 4.392 8.939 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.873 11.505 -0.617 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.572 11.504 -0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.554 9.269 -2.441 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.834 11.967 -2.097 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.147 8.846 -4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.424 11.552 -4.444 1.00 0.00 H new ATOM 0 HH TYR A 74 5.940 10.469 -6.308 1.00 0.00 H new ATOM 1069 N ARG A 75 2.464 10.438 2.163 1.00 0.00 N ATOM 1070 CA ARG A 75 2.348 10.792 3.572 1.00 0.00 C ATOM 1071 C ARG A 75 1.181 10.055 4.224 1.00 0.00 C ATOM 1072 O ARG A 75 0.278 9.573 3.539 1.00 0.00 O ATOM 1073 CB ARG A 75 2.162 12.302 3.727 1.00 0.00 C ATOM 1074 CG ARG A 75 3.386 13.110 3.331 1.00 0.00 C ATOM 1075 CD ARG A 75 3.151 14.602 3.509 1.00 0.00 C ATOM 1076 NE ARG A 75 3.138 14.990 4.917 1.00 0.00 N ATOM 1077 CZ ARG A 75 2.581 16.110 5.366 1.00 0.00 C ATOM 1078 NH1 ARG A 75 1.995 16.947 4.521 1.00 0.00 N ATOM 1079 NH2 ARG A 75 2.610 16.393 6.662 1.00 0.00 N ATOM 0 H ARG A 75 1.614 10.588 1.619 1.00 0.00 H new ATOM 0 HA ARG A 75 3.269 10.493 4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.315 12.620 3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 75 1.911 12.524 4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.239 12.800 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.640 12.902 2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.931 15.157 2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 75 2.202 14.877 3.048 1.00 0.00 H new ATOM 0 HE ARG A 75 3.581 14.367 5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 75 1.971 16.732 3.524 1.00 0.00 H new ATOM 0 HH12 ARG A 75 1.568 17.806 4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 75 3.060 15.751 7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 75 2.182 17.253 7.006 1.00 0.00 H new