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 -156:sc= 0.116 USER MOD Set 1.2: A 42 CYS SG : rot 35:sc= 0.476 USER MOD Set 1.3: A 64 HIS : no HD1:sc= -4.68! X(o=-8!,f=-7.8) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -3.92! K(o=-8!,f=-9.2) USER MOD Set 2.1: A 24 CYS SG : rot 152:sc= 0.437 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -0.796! C(o=-9.7!,f=-5.3!) USER MOD Set 2.3: A 27 CYS SG : rot -44:sc= -1.72! USER MOD Set 2.4: A 51 CYS SG : rot -127:sc= -0.588 USER MOD Set 2.5: A 54 CYS SG : rot -106:sc= -1.15 USER MOD Set 2.6: A 57 CYS SG : rot 151:sc= -1.53! USER MOD Single : A 18 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.0089) USER MOD Single : A 19 HIS : no HD1:sc= -0.203 K(o=-0.2,f=-1.1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -3.38! C(o=-3.4!,f=-4.2!) USER MOD Single : A 38 HIS : no HD1:sc= -2.28 X(o=-2.3,f=-2.3) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.879 F(o=-1.7,f=-0.88) USER MOD Single : A 46 MET CE :methyl -170:sc= -2.38! (180deg=-2.67!) USER MOD Single : A 47 SER OG : rot 23:sc= 0.0334 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -96:sc= 0.634 USER MOD Single : A 59 HIS : no HD1:sc= -0.2 X(o=-0.2,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.463 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.0337 X(o=-0.034,f=-0.034) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.708 8.204 7.833 1.00 0.00 N ATOM 214 CA GLN A 18 7.708 6.929 8.541 1.00 0.00 C ATOM 215 C GLN A 18 6.298 6.550 8.981 1.00 0.00 C ATOM 216 O GLN A 18 5.794 7.051 9.986 1.00 0.00 O ATOM 217 CB GLN A 18 8.633 6.998 9.758 1.00 0.00 C ATOM 218 CG GLN A 18 8.496 8.286 10.554 1.00 0.00 C ATOM 219 CD GLN A 18 8.792 8.095 12.028 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.691 8.730 12.580 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.035 7.217 12.675 1.00 0.00 N ATOM 0 HA GLN A 18 8.074 6.163 7.857 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.422 6.152 10.412 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.666 6.894 9.425 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.174 9.035 10.145 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.484 8.675 10.438 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.301 6.713 12.178 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.188 7.047 13.669 1.00 0.00 H new ATOM 230 N HIS A 19 5.665 5.662 8.221 1.00 0.00 N ATOM 231 CA HIS A 19 4.312 5.215 8.532 1.00 0.00 C ATOM 232 C HIS A 19 4.328 4.167 9.641 1.00 0.00 C ATOM 233 O HIS A 19 4.832 3.060 9.456 1.00 0.00 O ATOM 234 CB HIS A 19 3.641 4.643 7.283 1.00 0.00 C ATOM 235 CG HIS A 19 3.668 5.572 6.109 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.663 6.478 5.843 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.588 5.734 5.129 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.963 7.156 4.749 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.126 6.724 4.297 1.00 0.00 N ATOM 0 H HIS A 19 6.067 5.238 7.385 1.00 0.00 H new ATOM 0 HA HIS A 19 3.742 6.077 8.879 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.136 3.711 7.010 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.605 4.397 7.517 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.513 5.187 5.022 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.360 7.932 4.301 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.604 7.070 3.465 1.00 0.00 H new ATOM 247 N VAL A 20 3.773 4.525 10.795 1.00 0.00 N ATOM 248 CA VAL A 20 3.723 3.616 11.934 1.00 0.00 C ATOM 249 C VAL A 20 2.401 2.859 11.974 1.00 0.00 C ATOM 250 O VAL A 20 1.356 3.391 11.600 1.00 0.00 O ATOM 251 CB VAL A 20 3.911 4.371 13.263 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.792 3.416 14.441 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.251 5.090 13.282 1.00 0.00 C ATOM 0 H VAL A 20 3.352 5.438 10.966 1.00 0.00 H new ATOM 0 HA VAL A 20 4.541 2.906 11.810 1.00 0.00 H new ATOM 0 HB VAL A 20 3.123 5.118 13.351 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.928 3.967 15.371 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.806 2.952 14.435 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.557 2.644 14.362 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.367 5.618 14.228 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.056 4.363 13.171 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.292 5.805 12.460 1.00 0.00 H new ATOM 263 N GLY A 21 2.453 1.611 12.432 1.00 0.00 N ATOM 264 CA GLY A 21 1.253 0.800 12.514 1.00 0.00 C ATOM 265 C GLY A 21 1.032 -0.036 11.269 1.00 0.00 C ATOM 266 O GLY A 21 0.545 -1.164 11.349 1.00 0.00 O ATOM 0 H GLY A 21 3.305 1.148 12.748 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.321 0.143 13.381 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.390 1.448 12.671 1.00 0.00 H new ATOM 270 N PHE A 22 1.390 0.517 10.115 1.00 0.00 N ATOM 271 CA PHE A 22 1.227 -0.185 8.848 1.00 0.00 C ATOM 272 C PHE A 22 2.435 -1.070 8.556 1.00 0.00 C ATOM 273 O PHE A 22 3.538 -0.815 9.040 1.00 0.00 O ATOM 274 CB PHE A 22 1.027 0.816 7.708 1.00 0.00 C ATOM 275 CG PHE A 22 -0.084 1.795 7.958 1.00 0.00 C ATOM 276 CD1 PHE A 22 0.143 2.951 8.687 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.357 1.560 7.463 1.00 0.00 C ATOM 278 CE1 PHE A 22 -0.878 3.853 8.919 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.382 2.458 7.691 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.142 3.607 8.419 1.00 0.00 C ATOM 0 H PHE A 22 1.795 1.449 10.031 1.00 0.00 H new ATOM 0 HA PHE A 22 0.344 -0.820 8.925 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.955 1.365 7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.819 0.270 6.788 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.130 3.150 9.079 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.550 0.664 6.892 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.688 4.749 9.491 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.370 2.262 7.300 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.941 4.312 8.597 1.00 0.00 H new ATOM 290 N LYS A 23 2.219 -2.113 7.762 1.00 0.00 N ATOM 291 CA LYS A 23 3.288 -3.038 7.403 1.00 0.00 C ATOM 292 C LYS A 23 3.074 -3.599 6.002 1.00 0.00 C ATOM 293 O LYS A 23 1.945 -3.879 5.599 1.00 0.00 O ATOM 294 CB LYS A 23 3.362 -4.182 8.417 1.00 0.00 C ATOM 295 CG LYS A 23 4.451 -5.195 8.113 1.00 0.00 C ATOM 296 CD LYS A 23 4.071 -6.585 8.595 1.00 0.00 C ATOM 297 CE LYS A 23 5.297 -7.466 8.777 1.00 0.00 C ATOM 298 NZ LYS A 23 5.853 -7.367 10.155 1.00 0.00 N ATOM 0 H LYS A 23 1.312 -2.339 7.354 1.00 0.00 H new ATOM 0 HA LYS A 23 4.229 -2.489 7.415 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.532 -3.766 9.410 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.400 -4.693 8.446 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.637 -5.220 7.039 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.381 -4.885 8.590 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.533 -6.509 9.540 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.393 -7.047 7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.034 -8.502 8.565 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.062 -7.178 8.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.687 -7.982 10.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.128 -6.383 10.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.132 -7.667 10.842 1.00 0.00 H new ATOM 312 N CYS A 24 4.166 -3.764 5.263 1.00 0.00 N ATOM 313 CA CYS A 24 4.099 -4.294 3.906 1.00 0.00 C ATOM 314 C CYS A 24 3.657 -5.754 3.913 1.00 0.00 C ATOM 315 O CYS A 24 4.248 -6.589 4.599 1.00 0.00 O ATOM 316 CB CYS A 24 5.460 -4.165 3.218 1.00 0.00 C ATOM 317 SG CYS A 24 5.453 -4.642 1.460 1.00 0.00 S ATOM 0 H CYS A 24 5.108 -3.538 5.581 1.00 0.00 H new ATOM 0 HA CYS A 24 3.362 -3.713 3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.801 -3.133 3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.183 -4.784 3.749 1.00 0.00 H new ATOM 0 HG CYS A 24 6.375 -3.979 0.827 1.00 0.00 H new ATOM 322 N ASP A 25 2.614 -6.054 3.147 1.00 0.00 N ATOM 323 CA ASP A 25 2.093 -7.414 3.063 1.00 0.00 C ATOM 324 C ASP A 25 2.920 -8.254 2.095 1.00 0.00 C ATOM 325 O ASP A 25 2.735 -9.467 1.997 1.00 0.00 O ATOM 326 CB ASP A 25 0.629 -7.395 2.620 1.00 0.00 C ATOM 327 CG ASP A 25 -0.152 -8.579 3.153 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.479 -8.581 4.358 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.438 -9.504 2.364 1.00 0.00 O ATOM 0 H ASP A 25 2.113 -5.374 2.575 1.00 0.00 H new ATOM 0 HA ASP A 25 2.159 -7.864 4.053 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.161 -6.472 2.961 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.582 -7.393 1.531 1.00 0.00 H new ATOM 334 N ASN A 26 3.831 -7.601 1.382 1.00 0.00 N ATOM 335 CA ASN A 26 4.685 -8.289 0.420 1.00 0.00 C ATOM 336 C ASN A 26 5.915 -8.875 1.106 1.00 0.00 C ATOM 337 O ASN A 26 6.048 -10.093 1.232 1.00 0.00 O ATOM 338 CB ASN A 26 5.116 -7.327 -0.689 1.00 0.00 C ATOM 339 CG ASN A 26 5.896 -8.024 -1.788 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.162 -8.319 -1.519 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.365 -8.293 -2.865 1.00 0.00 N flip ATOM 0 H ASN A 26 3.997 -6.597 1.452 1.00 0.00 H new ATOM 0 HA ASN A 26 4.112 -9.106 -0.018 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.233 -6.853 -1.118 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.728 -6.533 -0.260 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.389 -8.047 -3.028 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.901 -8.762 -3.595 1.00 0.00 H new ATOM 348 N CYS A 27 6.812 -8.000 1.550 1.00 0.00 N ATOM 349 CA CYS A 27 8.031 -8.430 2.224 1.00 0.00 C ATOM 350 C CYS A 27 7.818 -8.513 3.733 1.00 0.00 C ATOM 351 O CYS A 27 8.189 -9.498 4.369 1.00 0.00 O ATOM 352 CB CYS A 27 9.177 -7.466 1.912 1.00 0.00 C ATOM 353 SG CYS A 27 8.836 -5.734 2.364 1.00 0.00 S ATOM 0 H CYS A 27 6.717 -6.989 1.455 1.00 0.00 H new ATOM 0 HA CYS A 27 8.289 -9.423 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.071 -7.799 2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.399 -7.515 0.846 1.00 0.00 H new ATOM 0 HG CYS A 27 7.631 -5.418 1.992 1.00 0.00 H new ATOM 358 N GLY A 28 7.216 -7.471 4.299 1.00 0.00 N ATOM 359 CA GLY A 28 6.964 -7.445 5.727 1.00 0.00 C ATOM 360 C GLY A 28 7.745 -6.357 6.435 1.00 0.00 C ATOM 361 O GLY A 28 8.100 -6.499 7.606 1.00 0.00 O ATOM 0 H GLY A 28 6.898 -6.644 3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.899 -7.295 5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.224 -8.412 6.156 1.00 0.00 H new ATOM 365 N ILE A 29 8.016 -5.267 5.724 1.00 0.00 N ATOM 366 CA ILE A 29 8.761 -4.151 6.292 1.00 0.00 C ATOM 367 C ILE A 29 7.850 -3.239 7.107 1.00 0.00 C ATOM 368 O ILE A 29 6.883 -2.686 6.586 1.00 0.00 O ATOM 369 CB ILE A 29 9.452 -3.319 5.195 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.139 -2.097 5.808 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.443 -2.892 4.139 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.357 -1.638 5.037 1.00 0.00 C ATOM 0 H ILE A 29 7.731 -5.134 4.754 1.00 0.00 H new ATOM 0 HA ILE A 29 9.521 -4.579 6.945 1.00 0.00 H new ATOM 0 HB ILE A 29 10.211 -3.937 4.715 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.423 -1.277 5.862 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.434 -2.331 6.831 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.947 -2.305 3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.995 -3.776 3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.663 -2.289 4.604 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.793 -0.768 5.529 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.092 -2.443 5.005 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.066 -1.372 4.021 1.00 0.00 H new ATOM 384 N GLU A 30 8.168 -3.087 8.389 1.00 0.00 N ATOM 385 CA GLU A 30 7.377 -2.242 9.276 1.00 0.00 C ATOM 386 C GLU A 30 8.247 -1.651 10.382 1.00 0.00 C ATOM 387 O GLU A 30 9.080 -2.331 10.982 1.00 0.00 O ATOM 388 CB GLU A 30 6.227 -3.043 9.890 1.00 0.00 C ATOM 389 CG GLU A 30 5.789 -2.533 11.253 1.00 0.00 C ATOM 390 CD GLU A 30 6.525 -3.211 12.392 1.00 0.00 C ATOM 391 OE1 GLU A 30 6.213 -4.383 12.687 1.00 0.00 O ATOM 392 OE2 GLU A 30 7.413 -2.567 12.990 1.00 0.00 O ATOM 0 H GLU A 30 8.967 -3.537 8.836 1.00 0.00 H new ATOM 0 HA GLU A 30 6.965 -1.424 8.685 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.375 -3.018 9.211 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.530 -4.086 9.982 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.957 -1.457 11.306 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.717 -2.694 11.370 1.00 0.00 H new ATOM 399 N PRO A 31 8.051 -0.353 10.659 1.00 0.00 N ATOM 400 CA PRO A 31 7.063 0.466 9.951 1.00 0.00 C ATOM 401 C PRO A 31 7.462 0.735 8.504 1.00 0.00 C ATOM 402 O PRO A 31 8.638 0.651 8.149 1.00 0.00 O ATOM 403 CB PRO A 31 7.045 1.771 10.752 1.00 0.00 C ATOM 404 CG PRO A 31 8.386 1.837 11.398 1.00 0.00 C ATOM 405 CD PRO A 31 8.778 0.414 11.684 1.00 0.00 C ATOM 0 HA PRO A 31 6.093 -0.027 9.891 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.875 2.631 10.104 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.247 1.769 11.495 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.112 2.317 10.742 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.349 2.424 12.316 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.856 0.270 11.604 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.490 0.113 12.691 1.00 0.00 H new ATOM 413 N ILE A 32 6.476 1.058 7.674 1.00 0.00 N ATOM 414 CA ILE A 32 6.726 1.341 6.266 1.00 0.00 C ATOM 415 C ILE A 32 7.154 2.790 6.063 1.00 0.00 C ATOM 416 O ILE A 32 6.411 3.717 6.385 1.00 0.00 O ATOM 417 CB ILE A 32 5.479 1.060 5.406 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.109 -0.423 5.474 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.723 1.486 3.966 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.714 -0.721 4.970 1.00 0.00 C ATOM 0 H ILE A 32 5.497 1.130 7.952 1.00 0.00 H new ATOM 0 HA ILE A 32 7.533 0.680 5.950 1.00 0.00 H new ATOM 0 HB ILE A 32 4.645 1.641 5.800 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.828 -0.996 4.889 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.194 -0.764 6.506 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.833 1.281 3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.943 2.553 3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.567 0.929 3.560 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.520 -1.791 5.048 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.986 -0.176 5.571 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.630 -0.412 3.928 1.00 0.00 H new ATOM 432 N GLN A 33 8.356 2.977 5.527 1.00 0.00 N ATOM 433 CA GLN A 33 8.882 4.314 5.281 1.00 0.00 C ATOM 434 C GLN A 33 8.833 4.653 3.794 1.00 0.00 C ATOM 435 O GLN A 33 9.092 3.802 2.945 1.00 0.00 O ATOM 436 CB GLN A 33 10.319 4.422 5.793 1.00 0.00 C ATOM 437 CG GLN A 33 11.321 3.630 4.968 1.00 0.00 C ATOM 438 CD GLN A 33 11.164 2.132 5.141 1.00 0.00 C ATOM 439 OE1 GLN A 33 10.771 1.426 4.212 1.00 0.00 O ATOM 440 NE2 GLN A 33 11.472 1.638 6.334 1.00 0.00 N ATOM 0 H GLN A 33 8.983 2.220 5.255 1.00 0.00 H new ATOM 0 HA GLN A 33 8.258 5.027 5.819 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.615 5.471 5.800 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.355 4.074 6.825 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.201 3.885 3.915 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.332 3.921 5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.794 2.260 7.076 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.387 0.637 6.509 1.00 0.00 H new ATOM 449 N GLY A 34 8.499 5.903 3.488 1.00 0.00 N ATOM 450 CA GLY A 34 8.422 6.332 2.104 1.00 0.00 C ATOM 451 C GLY A 34 6.993 6.470 1.618 1.00 0.00 C ATOM 452 O GLY A 34 6.215 7.250 2.169 1.00 0.00 O ATOM 0 H GLY A 34 8.280 6.626 4.174 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.934 7.288 1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.949 5.615 1.475 1.00 0.00 H new ATOM 456 N VAL A 35 6.644 5.712 0.583 1.00 0.00 N ATOM 457 CA VAL A 35 5.299 5.754 0.023 1.00 0.00 C ATOM 458 C VAL A 35 4.560 4.443 0.270 1.00 0.00 C ATOM 459 O VAL A 35 4.976 3.386 -0.204 1.00 0.00 O ATOM 460 CB VAL A 35 5.330 6.037 -1.490 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.945 5.860 -2.095 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.864 7.435 -1.760 1.00 0.00 C ATOM 0 H VAL A 35 7.275 5.061 0.115 1.00 0.00 H new ATOM 0 HA VAL A 35 4.772 6.565 0.525 1.00 0.00 H new ATOM 0 HB VAL A 35 6.001 5.320 -1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.987 6.064 -3.165 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.606 4.837 -1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.249 6.552 -1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.879 7.618 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.221 8.170 -1.276 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.876 7.521 -1.363 1.00 0.00 H new ATOM 472 N ARG A 36 3.462 4.520 1.014 1.00 0.00 N ATOM 473 CA ARG A 36 2.665 3.340 1.324 1.00 0.00 C ATOM 474 C ARG A 36 1.621 3.088 0.240 1.00 0.00 C ATOM 475 O ARG A 36 0.585 3.752 0.196 1.00 0.00 O ATOM 476 CB ARG A 36 1.977 3.504 2.680 1.00 0.00 C ATOM 477 CG ARG A 36 1.084 2.333 3.056 1.00 0.00 C ATOM 478 CD ARG A 36 1.010 2.151 4.564 1.00 0.00 C ATOM 479 NE ARG A 36 0.476 3.334 5.233 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.795 3.714 5.151 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.656 3.007 4.432 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.205 4.802 5.789 1.00 0.00 N ATOM 0 H ARG A 36 3.104 5.388 1.413 1.00 0.00 H new ATOM 0 HA ARG A 36 3.335 2.482 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.737 3.632 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.380 4.416 2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.082 2.496 2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.465 1.421 2.597 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.383 1.290 4.795 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.005 1.933 4.952 1.00 0.00 H new ATOM 0 HE ARG A 36 1.113 3.900 5.794 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.343 2.170 3.940 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.631 3.300 4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.545 5.348 6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.181 5.093 5.726 1.00 0.00 H new ATOM 496 N TRP A 37 1.901 2.127 -0.633 1.00 0.00 N ATOM 497 CA TRP A 37 0.987 1.789 -1.717 1.00 0.00 C ATOM 498 C TRP A 37 -0.218 1.016 -1.192 1.00 0.00 C ATOM 499 O TRP A 37 -0.158 -0.201 -1.014 1.00 0.00 O ATOM 500 CB TRP A 37 1.711 0.966 -2.784 1.00 0.00 C ATOM 501 CG TRP A 37 2.666 1.773 -3.611 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.982 2.016 -3.339 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.378 2.445 -4.842 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.529 2.798 -4.327 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.566 3.074 -5.261 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.232 2.574 -5.632 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.639 3.821 -6.434 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.306 3.316 -6.796 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.502 3.931 -7.188 1.00 0.00 C ATOM 0 H TRP A 37 2.754 1.568 -0.611 1.00 0.00 H new ATOM 0 HA TRP A 37 0.633 2.718 -2.163 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.256 0.156 -2.300 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.973 0.506 -3.440 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.514 1.648 -2.474 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.496 3.121 -4.360 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.306 2.103 -5.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.560 4.297 -6.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.427 3.423 -7.414 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.527 4.503 -8.103 1.00 0.00 H new ATOM 520 N HIS A 38 -1.312 1.730 -0.946 1.00 0.00 N ATOM 521 CA HIS A 38 -2.532 1.110 -0.442 1.00 0.00 C ATOM 522 C HIS A 38 -3.455 0.712 -1.590 1.00 0.00 C ATOM 523 O HIS A 38 -3.882 1.557 -2.378 1.00 0.00 O ATOM 524 CB HIS A 38 -3.260 2.063 0.506 1.00 0.00 C ATOM 525 CG HIS A 38 -4.746 1.876 0.519 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.371 0.861 1.212 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.733 2.583 -0.080 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.677 0.950 1.037 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.923 1.988 0.257 1.00 0.00 N ATOM 0 H HIS A 38 -1.378 2.738 -1.087 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.252 0.209 0.104 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.875 1.922 1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.034 3.090 0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.607 3.454 -0.707 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.418 0.287 1.459 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.847 2.297 -0.045 1.00 0.00 H new ATOM 537 N CYS A 39 -3.757 -0.578 -1.680 1.00 0.00 N ATOM 538 CA CYS A 39 -4.627 -1.089 -2.733 1.00 0.00 C ATOM 539 C CYS A 39 -5.917 -0.278 -2.813 1.00 0.00 C ATOM 540 O CYS A 39 -6.390 0.256 -1.809 1.00 0.00 O ATOM 541 CB CYS A 39 -4.953 -2.563 -2.484 1.00 0.00 C ATOM 542 SG CYS A 39 -5.825 -3.374 -3.862 1.00 0.00 S ATOM 0 H CYS A 39 -3.412 -1.290 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.100 -0.996 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.026 -3.101 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.564 -2.642 -1.585 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.499 -4.390 -3.411 1.00 0.00 H new ATOM 547 N GLN A 40 -6.481 -0.190 -4.013 1.00 0.00 N ATOM 548 CA GLN A 40 -7.716 0.556 -4.224 1.00 0.00 C ATOM 549 C GLN A 40 -8.889 -0.389 -4.462 1.00 0.00 C ATOM 550 O GLN A 40 -10.000 -0.145 -3.991 1.00 0.00 O ATOM 551 CB GLN A 40 -7.565 1.509 -5.411 1.00 0.00 C ATOM 552 CG GLN A 40 -6.233 2.242 -5.438 1.00 0.00 C ATOM 553 CD GLN A 40 -6.202 3.359 -6.462 1.00 0.00 C ATOM 554 OE1 GLN A 40 -5.099 4.098 -6.499 1.00 0.00 O flip ATOM 555 NE2 GLN A 40 -7.158 3.556 -7.212 1.00 0.00 N flip ATOM 0 H GLN A 40 -6.103 -0.626 -4.854 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.918 1.137 -3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.678 0.944 -6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.372 2.241 -5.384 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.030 2.655 -4.450 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.436 1.531 -5.657 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -7.986 2.964 -7.149 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.122 4.312 -7.896 1.00 0.00 H new ATOM 564 N ASP A 41 -8.635 -1.467 -5.195 1.00 0.00 N ATOM 565 CA ASP A 41 -9.670 -2.449 -5.494 1.00 0.00 C ATOM 566 C ASP A 41 -10.181 -3.107 -4.216 1.00 0.00 C ATOM 567 O ASP A 41 -11.387 -3.169 -3.976 1.00 0.00 O ATOM 568 CB ASP A 41 -9.131 -3.514 -6.451 1.00 0.00 C ATOM 569 CG ASP A 41 -9.215 -3.084 -7.902 1.00 0.00 C ATOM 570 OD1 ASP A 41 -8.899 -1.911 -8.192 1.00 0.00 O ATOM 571 OD2 ASP A 41 -9.595 -3.920 -8.748 1.00 0.00 O ATOM 0 H ASP A 41 -7.721 -1.683 -5.593 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.502 -1.930 -5.971 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.093 -3.733 -6.199 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.693 -4.438 -6.316 1.00 0.00 H new ATOM 576 N CYS A 42 -9.255 -3.599 -3.400 1.00 0.00 N ATOM 577 CA CYS A 42 -9.611 -4.255 -2.147 1.00 0.00 C ATOM 578 C CYS A 42 -10.579 -3.395 -1.339 1.00 0.00 C ATOM 579 O CYS A 42 -10.577 -2.167 -1.424 1.00 0.00 O ATOM 580 CB CYS A 42 -8.354 -4.539 -1.322 1.00 0.00 C ATOM 581 SG CYS A 42 -7.411 -5.994 -1.880 1.00 0.00 S ATOM 0 H CYS A 42 -8.253 -3.556 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.103 -5.198 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.705 -3.664 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.641 -4.683 -0.280 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.476 -6.083 -3.175 1.00 0.00 H new ATOM 586 N PRO A 43 -11.427 -4.055 -0.536 1.00 0.00 N ATOM 587 CA PRO A 43 -12.416 -3.372 0.304 1.00 0.00 C ATOM 588 C PRO A 43 -11.770 -2.605 1.452 1.00 0.00 C ATOM 589 O PRO A 43 -10.578 -2.741 1.729 1.00 0.00 O ATOM 590 CB PRO A 43 -13.275 -4.518 0.842 1.00 0.00 C ATOM 591 CG PRO A 43 -12.383 -5.711 0.805 1.00 0.00 C ATOM 592 CD PRO A 43 -11.485 -5.519 -0.385 1.00 0.00 C ATOM 0 HA PRO A 43 -12.980 -2.625 -0.255 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.619 -4.312 1.856 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.163 -4.669 0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.802 -5.792 1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.963 -6.629 0.712 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.496 -5.945 -0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.890 -5.999 -1.276 1.00 0.00 H new ATOM 600 N PRO A 44 -12.574 -1.779 2.139 1.00 0.00 N ATOM 601 CA PRO A 44 -12.102 -0.975 3.270 1.00 0.00 C ATOM 602 C PRO A 44 -11.773 -1.827 4.490 1.00 0.00 C ATOM 603 O PRO A 44 -11.389 -1.306 5.537 1.00 0.00 O ATOM 604 CB PRO A 44 -13.287 -0.052 3.567 1.00 0.00 C ATOM 605 CG PRO A 44 -14.478 -0.789 3.060 1.00 0.00 C ATOM 606 CD PRO A 44 -14.005 -1.568 1.865 1.00 0.00 C ATOM 0 HA PRO A 44 -11.179 -0.445 3.036 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.372 0.152 4.634 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.174 0.910 3.067 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.880 -1.453 3.825 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.276 -0.099 2.785 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.538 -2.513 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.159 -1.015 0.938 1.00 0.00 H new ATOM 614 N GLU A 45 -11.924 -3.140 4.348 1.00 0.00 N ATOM 615 CA GLU A 45 -11.642 -4.064 5.440 1.00 0.00 C ATOM 616 C GLU A 45 -10.416 -4.918 5.129 1.00 0.00 C ATOM 617 O GLU A 45 -9.645 -5.264 6.023 1.00 0.00 O ATOM 618 CB GLU A 45 -12.851 -4.965 5.701 1.00 0.00 C ATOM 619 CG GLU A 45 -14.123 -4.199 6.026 1.00 0.00 C ATOM 620 CD GLU A 45 -14.243 -3.869 7.501 1.00 0.00 C ATOM 621 OE1 GLU A 45 -13.207 -3.560 8.126 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.373 -3.919 8.030 1.00 0.00 O ATOM 0 H GLU A 45 -12.240 -3.588 3.488 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.436 -3.476 6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -13.026 -5.587 4.823 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.621 -5.637 6.527 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.144 -3.275 5.448 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.987 -4.788 5.718 1.00 0.00 H new ATOM 629 N MET A 46 -10.244 -5.252 3.854 1.00 0.00 N ATOM 630 CA MET A 46 -9.112 -6.065 3.424 1.00 0.00 C ATOM 631 C MET A 46 -8.048 -5.202 2.753 1.00 0.00 C ATOM 632 O MET A 46 -7.260 -5.689 1.943 1.00 0.00 O ATOM 633 CB MET A 46 -9.578 -7.159 2.462 1.00 0.00 C ATOM 634 CG MET A 46 -8.542 -8.247 2.231 1.00 0.00 C ATOM 635 SD MET A 46 -8.749 -9.651 3.343 1.00 0.00 S ATOM 636 CE MET A 46 -8.678 -8.834 4.936 1.00 0.00 C ATOM 0 H MET A 46 -10.873 -4.973 3.101 1.00 0.00 H new ATOM 0 HA MET A 46 -8.675 -6.530 4.307 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.488 -7.613 2.854 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.835 -6.705 1.505 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.608 -8.593 1.199 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.545 -7.828 2.363 1.00 0.00 H new ATOM 0 HE1 MET A 46 -8.613 -9.582 5.726 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.801 -8.188 4.975 1.00 0.00 H new ATOM 0 HE3 MET A 46 -9.577 -8.234 5.078 1.00 0.00 H new ATOM 646 N SER A 47 -8.031 -3.918 3.096 1.00 0.00 N ATOM 647 CA SER A 47 -7.066 -2.986 2.524 1.00 0.00 C ATOM 648 C SER A 47 -5.638 -3.458 2.780 1.00 0.00 C ATOM 649 O SER A 47 -5.285 -3.829 3.900 1.00 0.00 O ATOM 650 CB SER A 47 -7.266 -1.587 3.110 1.00 0.00 C ATOM 651 OG SER A 47 -7.207 -1.615 4.526 1.00 0.00 O ATOM 0 H SER A 47 -8.675 -3.499 3.767 1.00 0.00 H new ATOM 0 HA SER A 47 -7.230 -2.947 1.447 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.500 -0.914 2.724 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.229 -1.190 2.791 1.00 0.00 H new ATOM 0 HG SER A 47 -6.704 -2.404 4.817 1.00 0.00 H new ATOM 657 N LEU A 48 -4.820 -3.442 1.733 1.00 0.00 N ATOM 658 CA LEU A 48 -3.429 -3.868 1.843 1.00 0.00 C ATOM 659 C LEU A 48 -2.481 -2.686 1.663 1.00 0.00 C ATOM 660 O LEU A 48 -2.878 -1.629 1.171 1.00 0.00 O ATOM 661 CB LEU A 48 -3.121 -4.945 0.802 1.00 0.00 C ATOM 662 CG LEU A 48 -3.808 -6.296 1.011 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.252 -7.332 0.046 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.641 -6.761 2.450 1.00 0.00 C ATOM 0 H LEU A 48 -5.096 -3.139 0.799 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.280 -4.281 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.403 -4.564 -0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.043 -5.107 0.784 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.873 -6.177 0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.752 -8.287 0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.423 -7.003 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.182 -7.450 0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.136 -7.723 2.581 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.580 -6.864 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.087 -6.029 3.123 1.00 0.00 H new ATOM 676 N ASP A 49 -1.228 -2.873 2.062 1.00 0.00 N ATOM 677 CA ASP A 49 -0.223 -1.823 1.942 1.00 0.00 C ATOM 678 C ASP A 49 1.094 -2.389 1.420 1.00 0.00 C ATOM 679 O ASP A 49 1.603 -3.384 1.937 1.00 0.00 O ATOM 680 CB ASP A 49 0.001 -1.144 3.295 1.00 0.00 C ATOM 681 CG ASP A 49 -1.268 -1.070 4.122 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.285 -0.565 3.603 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.243 -1.515 5.288 1.00 0.00 O ATOM 0 H ASP A 49 -0.884 -3.742 2.471 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.589 -1.084 1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.762 -1.691 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.386 -0.137 3.134 1.00 0.00 H new ATOM 688 N PHE A 50 1.640 -1.750 0.390 1.00 0.00 N ATOM 689 CA PHE A 50 2.896 -2.190 -0.204 1.00 0.00 C ATOM 690 C PHE A 50 3.931 -1.070 -0.181 1.00 0.00 C ATOM 691 O PHE A 50 3.640 0.068 -0.553 1.00 0.00 O ATOM 692 CB PHE A 50 2.667 -2.659 -1.642 1.00 0.00 C ATOM 693 CG PHE A 50 1.682 -3.788 -1.756 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.046 -5.079 -1.410 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.393 -3.556 -2.207 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.141 -6.119 -1.514 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.516 -4.592 -2.313 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.142 -5.875 -1.965 1.00 0.00 C ATOM 0 H PHE A 50 1.232 -0.926 -0.050 1.00 0.00 H new ATOM 0 HA PHE A 50 3.276 -3.023 0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.313 -1.818 -2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.619 -2.974 -2.069 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.047 -5.275 -1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.095 -2.554 -2.479 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.437 -7.122 -1.243 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.518 -4.398 -2.668 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.851 -6.686 -2.045 1.00 0.00 H new ATOM 708 N CYS A 51 5.141 -1.399 0.258 1.00 0.00 N ATOM 709 CA CYS A 51 6.221 -0.422 0.331 1.00 0.00 C ATOM 710 C CYS A 51 6.757 -0.099 -1.060 1.00 0.00 C ATOM 711 O CYS A 51 6.802 -0.963 -1.936 1.00 0.00 O ATOM 712 CB CYS A 51 7.353 -0.947 1.217 1.00 0.00 C ATOM 713 SG CYS A 51 8.213 -2.402 0.539 1.00 0.00 S ATOM 0 H CYS A 51 5.399 -2.336 0.569 1.00 0.00 H new ATOM 0 HA CYS A 51 5.821 0.493 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.079 -0.149 1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.946 -1.202 2.195 1.00 0.00 H new ATOM 0 HG CYS A 51 8.222 -3.353 1.425 1.00 0.00 H new ATOM 718 N ASP A 52 7.164 1.151 -1.256 1.00 0.00 N ATOM 719 CA ASP A 52 7.699 1.589 -2.540 1.00 0.00 C ATOM 720 C ASP A 52 8.508 0.476 -3.199 1.00 0.00 C ATOM 721 O ASP A 52 8.497 0.327 -4.421 1.00 0.00 O ATOM 722 CB ASP A 52 8.572 2.831 -2.356 1.00 0.00 C ATOM 723 CG ASP A 52 9.628 2.962 -3.436 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.312 3.514 -4.510 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.770 2.511 -3.207 1.00 0.00 O ATOM 0 H ASP A 52 7.133 1.879 -0.542 1.00 0.00 H new ATOM 0 HA ASP A 52 6.860 1.838 -3.190 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.940 3.719 -2.360 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.057 2.789 -1.381 1.00 0.00 H new ATOM 730 N SER A 53 9.211 -0.302 -2.382 1.00 0.00 N ATOM 731 CA SER A 53 10.030 -1.398 -2.886 1.00 0.00 C ATOM 732 C SER A 53 9.162 -2.469 -3.540 1.00 0.00 C ATOM 733 O SER A 53 9.467 -2.952 -4.631 1.00 0.00 O ATOM 734 CB SER A 53 10.850 -2.013 -1.751 1.00 0.00 C ATOM 735 OG SER A 53 11.893 -2.828 -2.259 1.00 0.00 O ATOM 0 H SER A 53 9.230 -0.193 -1.368 1.00 0.00 H new ATOM 0 HA SER A 53 10.708 -0.996 -3.638 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.272 -1.221 -1.132 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.200 -2.607 -1.109 1.00 0.00 H new ATOM 0 HG SER A 53 12.403 -3.208 -1.514 1.00 0.00 H new ATOM 741 N CYS A 54 8.078 -2.836 -2.865 1.00 0.00 N ATOM 742 CA CYS A 54 7.164 -3.850 -3.378 1.00 0.00 C ATOM 743 C CYS A 54 6.003 -3.205 -4.130 1.00 0.00 C ATOM 744 O CYS A 54 4.938 -3.805 -4.280 1.00 0.00 O ATOM 745 CB CYS A 54 6.629 -4.710 -2.232 1.00 0.00 C ATOM 746 SG CYS A 54 7.924 -5.559 -1.271 1.00 0.00 S ATOM 0 H CYS A 54 7.811 -2.446 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 54 7.716 -4.484 -4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.047 -4.079 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.946 -5.456 -2.640 1.00 0.00 H new ATOM 0 HG CYS A 54 7.932 -6.823 -1.575 1.00 0.00 H new ATOM 751 N SER A 55 6.217 -1.981 -4.600 1.00 0.00 N ATOM 752 CA SER A 55 5.188 -1.253 -5.333 1.00 0.00 C ATOM 753 C SER A 55 4.941 -1.888 -6.698 1.00 0.00 C ATOM 754 O SER A 55 3.806 -1.955 -7.168 1.00 0.00 O ATOM 755 CB SER A 55 5.594 0.212 -5.506 1.00 0.00 C ATOM 756 OG SER A 55 6.591 0.351 -6.503 1.00 0.00 O ATOM 0 H SER A 55 7.094 -1.472 -4.486 1.00 0.00 H new ATOM 0 HA SER A 55 4.264 -1.301 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.720 0.805 -5.776 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.965 0.604 -4.559 1.00 0.00 H new ATOM 0 HG SER A 55 7.475 0.381 -6.080 1.00 0.00 H new ATOM 762 N ASP A 56 6.014 -2.353 -7.330 1.00 0.00 N ATOM 763 CA ASP A 56 5.916 -2.985 -8.640 1.00 0.00 C ATOM 764 C ASP A 56 5.838 -4.502 -8.508 1.00 0.00 C ATOM 765 O ASP A 56 6.035 -5.231 -9.482 1.00 0.00 O ATOM 766 CB ASP A 56 7.115 -2.597 -9.508 1.00 0.00 C ATOM 767 CG ASP A 56 6.982 -1.202 -10.088 1.00 0.00 C ATOM 768 OD1 ASP A 56 7.168 -0.225 -9.333 1.00 0.00 O ATOM 769 OD2 ASP A 56 6.694 -1.088 -11.297 1.00 0.00 O ATOM 0 H ASP A 56 6.962 -2.304 -6.956 1.00 0.00 H new ATOM 0 HA ASP A 56 5.002 -2.633 -9.118 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.025 -2.654 -8.911 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.220 -3.317 -10.320 1.00 0.00 H new ATOM 774 N CYS A 57 5.551 -4.972 -7.299 1.00 0.00 N ATOM 775 CA CYS A 57 5.449 -6.403 -7.039 1.00 0.00 C ATOM 776 C CYS A 57 4.029 -6.901 -7.288 1.00 0.00 C ATOM 777 O CYS A 57 3.090 -6.110 -7.384 1.00 0.00 O ATOM 778 CB CYS A 57 5.866 -6.712 -5.600 1.00 0.00 C ATOM 779 SG CYS A 57 6.593 -8.353 -5.379 1.00 0.00 S ATOM 0 H CYS A 57 5.385 -4.382 -6.483 1.00 0.00 H new ATOM 0 HA CYS A 57 6.121 -6.920 -7.723 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.584 -5.961 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.993 -6.623 -4.953 1.00 0.00 H new ATOM 0 HG CYS A 57 7.435 -8.325 -4.389 1.00 0.00 H new ATOM 785 N LEU A 58 3.880 -8.217 -7.394 1.00 0.00 N ATOM 786 CA LEU A 58 2.574 -8.822 -7.634 1.00 0.00 C ATOM 787 C LEU A 58 2.204 -9.783 -6.509 1.00 0.00 C ATOM 788 O LEU A 58 2.790 -10.857 -6.377 1.00 0.00 O ATOM 789 CB LEU A 58 2.571 -9.561 -8.973 1.00 0.00 C ATOM 790 CG LEU A 58 1.236 -9.596 -9.718 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.835 -8.197 -10.160 1.00 0.00 C ATOM 792 CD2 LEU A 58 1.316 -10.533 -10.913 1.00 0.00 C ATOM 0 H LEU A 58 4.647 -8.885 -7.318 1.00 0.00 H new ATOM 0 HA LEU A 58 1.832 -8.025 -7.664 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.314 -9.098 -9.622 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.894 -10.587 -8.799 1.00 0.00 H new ATOM 0 HG LEU A 58 0.472 -9.973 -9.038 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.117 -8.241 -10.688 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.735 -7.554 -9.286 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.599 -7.792 -10.823 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.357 -10.545 -11.431 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.092 -10.187 -11.595 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.556 -11.540 -10.571 1.00 0.00 H new ATOM 804 N HIS A 59 1.225 -9.389 -5.700 1.00 0.00 N ATOM 805 CA HIS A 59 0.774 -10.217 -4.587 1.00 0.00 C ATOM 806 C HIS A 59 -0.731 -10.459 -4.665 1.00 0.00 C ATOM 807 O HIS A 59 -1.523 -9.519 -4.613 1.00 0.00 O ATOM 808 CB HIS A 59 1.127 -9.555 -3.255 1.00 0.00 C ATOM 809 CG HIS A 59 1.025 -10.479 -2.080 1.00 0.00 C ATOM 810 ND1 HIS A 59 1.976 -11.432 -1.788 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.076 -10.590 -1.122 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.617 -12.092 -0.701 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.467 -11.599 -0.277 1.00 0.00 N ATOM 0 H HIS A 59 0.729 -8.502 -5.794 1.00 0.00 H new ATOM 0 HA HIS A 59 1.283 -11.179 -4.652 1.00 0.00 H new ATOM 0 HB2 HIS A 59 2.143 -9.163 -3.311 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.465 -8.704 -3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.822 -9.996 -1.038 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.169 -12.897 -0.238 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.047 -11.916 0.545 1.00 0.00 H new ATOM 821 N GLU A 60 -1.116 -11.726 -4.789 1.00 0.00 N ATOM 822 CA GLU A 60 -2.525 -12.090 -4.876 1.00 0.00 C ATOM 823 C GLU A 60 -2.956 -12.892 -3.652 1.00 0.00 C ATOM 824 O GLU A 60 -2.356 -13.917 -3.323 1.00 0.00 O ATOM 825 CB GLU A 60 -2.789 -12.898 -6.148 1.00 0.00 C ATOM 826 CG GLU A 60 -2.671 -12.082 -7.424 1.00 0.00 C ATOM 827 CD GLU A 60 -3.540 -12.620 -8.544 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.222 -13.708 -9.069 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.536 -11.955 -8.895 1.00 0.00 O ATOM 0 H GLU A 60 -0.472 -12.516 -4.831 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.110 -11.171 -4.911 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.086 -13.730 -6.192 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.789 -13.329 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -2.950 -11.049 -7.217 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.631 -12.072 -7.749 1.00 0.00 H new ATOM 836 N THR A 61 -4.000 -12.419 -2.979 1.00 0.00 N ATOM 837 CA THR A 61 -4.511 -13.090 -1.790 1.00 0.00 C ATOM 838 C THR A 61 -5.979 -13.465 -1.958 1.00 0.00 C ATOM 839 O THR A 61 -6.556 -13.288 -3.032 1.00 0.00 O ATOM 840 CB THR A 61 -4.359 -12.207 -0.537 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.271 -11.105 -0.601 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.935 -11.687 -0.411 1.00 0.00 C ATOM 0 H THR A 61 -4.509 -11.573 -3.237 1.00 0.00 H new ATOM 0 HA THR A 61 -3.920 -13.996 -1.661 1.00 0.00 H new ATOM 0 HB THR A 61 -4.585 -12.815 0.339 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.169 -10.549 0.200 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.852 -11.066 0.481 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.246 -12.528 -0.333 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.685 -11.094 -1.291 1.00 0.00 H new ATOM 850 N ASP A 62 -6.579 -13.983 -0.892 1.00 0.00 N ATOM 851 CA ASP A 62 -7.981 -14.381 -0.921 1.00 0.00 C ATOM 852 C ASP A 62 -8.817 -13.369 -1.697 1.00 0.00 C ATOM 853 O ASP A 62 -9.590 -13.736 -2.583 1.00 0.00 O ATOM 854 CB ASP A 62 -8.523 -14.524 0.502 1.00 0.00 C ATOM 855 CG ASP A 62 -7.739 -15.531 1.321 1.00 0.00 C ATOM 856 OD1 ASP A 62 -6.513 -15.347 1.472 1.00 0.00 O ATOM 857 OD2 ASP A 62 -8.351 -16.503 1.811 1.00 0.00 O ATOM 0 H ASP A 62 -6.116 -14.137 0.004 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.049 -15.345 -1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.493 -13.554 0.998 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.569 -14.829 0.461 1.00 0.00 H new ATOM 862 N ILE A 63 -8.658 -12.094 -1.358 1.00 0.00 N ATOM 863 CA ILE A 63 -9.399 -11.029 -2.023 1.00 0.00 C ATOM 864 C ILE A 63 -8.507 -10.262 -2.994 1.00 0.00 C ATOM 865 O ILE A 63 -8.829 -10.126 -4.175 1.00 0.00 O ATOM 866 CB ILE A 63 -10.000 -10.041 -1.006 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.784 -10.795 0.069 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.894 -9.033 -1.712 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.365 -9.895 1.136 1.00 0.00 C ATOM 0 H ILE A 63 -8.023 -11.773 -0.627 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.208 -11.506 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.186 -9.500 -0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.592 -11.351 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.127 -11.526 0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.311 -8.342 -0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.308 -8.477 -2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.704 -9.557 -2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.907 -10.498 1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.560 -9.358 1.637 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -12.047 -9.180 0.677 1.00 0.00 H new ATOM 881 N HIS A 64 -7.382 -9.765 -2.489 1.00 0.00 N ATOM 882 CA HIS A 64 -6.441 -9.014 -3.312 1.00 0.00 C ATOM 883 C HIS A 64 -6.077 -9.795 -4.571 1.00 0.00 C ATOM 884 O HIS A 64 -6.143 -11.024 -4.594 1.00 0.00 O ATOM 885 CB HIS A 64 -5.177 -8.693 -2.514 1.00 0.00 C ATOM 886 CG HIS A 64 -4.247 -7.753 -3.218 1.00 0.00 C ATOM 887 ND1 HIS A 64 -4.685 -6.679 -3.964 1.00 0.00 N ATOM 888 CD2 HIS A 64 -2.895 -7.730 -3.286 1.00 0.00 C ATOM 889 CE1 HIS A 64 -3.643 -6.037 -4.461 1.00 0.00 C ATOM 890 NE2 HIS A 64 -2.545 -6.654 -4.064 1.00 0.00 N ATOM 0 H HIS A 64 -7.100 -9.869 -1.514 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.920 -8.082 -3.610 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.463 -8.259 -1.556 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.648 -9.621 -2.298 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -2.218 -8.428 -2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -3.682 -5.157 -5.086 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -1.592 -6.376 -4.297 1.00 0.00 H new ATOM 898 N LYS A 65 -5.693 -9.073 -5.619 1.00 0.00 N ATOM 899 CA LYS A 65 -5.318 -9.697 -6.882 1.00 0.00 C ATOM 900 C LYS A 65 -4.336 -8.820 -7.652 1.00 0.00 C ATOM 901 O LYS A 65 -4.006 -7.716 -7.219 1.00 0.00 O ATOM 902 CB LYS A 65 -6.562 -9.958 -7.735 1.00 0.00 C ATOM 903 CG LYS A 65 -7.548 -10.918 -7.094 1.00 0.00 C ATOM 904 CD LYS A 65 -7.003 -12.336 -7.056 1.00 0.00 C ATOM 905 CE LYS A 65 -7.761 -13.198 -6.058 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.791 -14.628 -6.473 1.00 0.00 N ATOM 0 H LYS A 65 -5.633 -8.055 -5.618 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.832 -10.647 -6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.064 -9.010 -7.929 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.253 -10.359 -8.700 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.773 -10.587 -6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.486 -10.903 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.073 -12.780 -8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.946 -12.314 -6.790 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.294 -13.114 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.781 -12.827 -5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.316 -15.183 -5.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.259 -14.711 -7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.818 -14.989 -6.544 1.00 0.00 H new ATOM 920 N GLU A 66 -3.874 -9.318 -8.795 1.00 0.00 N ATOM 921 CA GLU A 66 -2.930 -8.578 -9.624 1.00 0.00 C ATOM 922 C GLU A 66 -3.626 -7.425 -10.343 1.00 0.00 C ATOM 923 O GLU A 66 -3.104 -6.312 -10.403 1.00 0.00 O ATOM 924 CB GLU A 66 -2.275 -9.509 -10.645 1.00 0.00 C ATOM 925 CG GLU A 66 -3.268 -10.197 -11.567 1.00 0.00 C ATOM 926 CD GLU A 66 -2.612 -11.228 -12.465 1.00 0.00 C ATOM 927 OE1 GLU A 66 -1.951 -12.145 -11.934 1.00 0.00 O ATOM 928 OE2 GLU A 66 -2.761 -11.118 -13.700 1.00 0.00 O ATOM 0 H GLU A 66 -4.138 -10.230 -9.168 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.159 -8.166 -8.973 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.570 -8.936 -11.247 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.698 -10.267 -10.115 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.040 -10.681 -10.968 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -3.766 -9.448 -12.183 1.00 0.00 H new ATOM 935 N ASP A 67 -4.805 -7.701 -10.888 1.00 0.00 N ATOM 936 CA ASP A 67 -5.573 -6.689 -11.603 1.00 0.00 C ATOM 937 C ASP A 67 -5.830 -5.475 -10.716 1.00 0.00 C ATOM 938 O ASP A 67 -5.856 -4.339 -11.191 1.00 0.00 O ATOM 939 CB ASP A 67 -6.901 -7.273 -12.088 1.00 0.00 C ATOM 940 CG ASP A 67 -7.609 -6.362 -13.071 1.00 0.00 C ATOM 941 OD1 ASP A 67 -7.042 -6.102 -14.153 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.731 -5.909 -12.759 1.00 0.00 O ATOM 0 H ASP A 67 -5.250 -8.618 -10.848 1.00 0.00 H new ATOM 0 HA ASP A 67 -4.990 -6.369 -12.466 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -6.719 -8.239 -12.558 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.550 -7.453 -11.231 1.00 0.00 H new ATOM 947 N HIS A 68 -6.022 -5.722 -9.424 1.00 0.00 N ATOM 948 CA HIS A 68 -6.279 -4.650 -8.470 1.00 0.00 C ATOM 949 C HIS A 68 -5.299 -3.497 -8.671 1.00 0.00 C ATOM 950 O HIS A 68 -4.247 -3.666 -9.288 1.00 0.00 O ATOM 951 CB HIS A 68 -6.176 -5.177 -7.038 1.00 0.00 C ATOM 952 CG HIS A 68 -7.333 -6.037 -6.632 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.837 -6.064 -5.349 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.086 -6.904 -7.350 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.849 -6.912 -5.294 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.021 -7.434 -6.495 1.00 0.00 N ATOM 0 H HIS A 68 -6.004 -6.656 -9.014 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.290 -4.280 -8.641 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.254 -5.750 -6.936 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.104 -4.332 -6.353 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.972 -7.135 -8.399 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.436 -7.140 -4.416 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.733 -8.120 -6.747 1.00 0.00 H new ATOM 964 N GLN A 69 -5.653 -2.328 -8.149 1.00 0.00 N ATOM 965 CA GLN A 69 -4.805 -1.148 -8.274 1.00 0.00 C ATOM 966 C GLN A 69 -4.175 -0.786 -6.933 1.00 0.00 C ATOM 967 O GLN A 69 -4.581 -1.294 -5.887 1.00 0.00 O ATOM 968 CB GLN A 69 -5.616 0.035 -8.806 1.00 0.00 C ATOM 969 CG GLN A 69 -5.615 0.139 -10.322 1.00 0.00 C ATOM 970 CD GLN A 69 -4.302 0.660 -10.871 1.00 0.00 C ATOM 971 OE1 GLN A 69 -3.515 -0.091 -11.448 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.057 1.953 -10.695 1.00 0.00 N ATOM 0 H GLN A 69 -6.521 -2.172 -7.636 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.007 -1.378 -8.979 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.645 -0.054 -8.457 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.215 0.958 -8.386 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.819 -0.843 -10.750 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.423 0.799 -10.638 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.737 2.540 -10.211 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.189 2.360 -11.044 1.00 0.00 H new ATOM 981 N LEU A 70 -3.181 0.095 -6.970 1.00 0.00 N ATOM 982 CA LEU A 70 -2.495 0.525 -5.757 1.00 0.00 C ATOM 983 C LEU A 70 -2.427 2.047 -5.681 1.00 0.00 C ATOM 984 O LEU A 70 -2.238 2.721 -6.693 1.00 0.00 O ATOM 985 CB LEU A 70 -1.083 -0.063 -5.711 1.00 0.00 C ATOM 986 CG LEU A 70 -0.989 -1.588 -5.765 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.465 -2.034 -5.748 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.753 -2.210 -4.605 1.00 0.00 C ATOM 0 H LEU A 70 -2.832 0.525 -7.827 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.062 0.162 -4.900 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.513 0.346 -6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.598 0.279 -4.796 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.441 -1.928 -6.697 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.512 -3.122 -5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.984 -1.617 -6.611 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.943 -1.683 -4.833 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.676 -3.296 -4.659 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.330 -1.862 -3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.802 -1.918 -4.662 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.580 2.581 -4.473 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.534 4.024 -4.265 1.00 0.00 C ATOM 1002 C GLU A 71 -1.259 4.428 -3.530 1.00 0.00 C ATOM 1003 O GLU A 71 -1.047 4.082 -2.368 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.760 4.487 -3.475 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.799 5.987 -3.235 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.210 6.514 -3.065 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.958 6.538 -4.064 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.566 6.903 -1.933 1.00 0.00 O ATOM 0 H GLU A 71 -2.737 2.037 -3.625 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.537 4.506 -5.242 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.661 4.190 -4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.778 3.973 -2.514 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.217 6.224 -2.344 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.323 6.498 -4.072 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.389 5.178 -4.223 1.00 0.00 N ATOM 1016 CA PRO A 72 0.879 5.645 -3.657 1.00 0.00 C ATOM 1017 C PRO A 72 0.677 6.703 -2.577 1.00 0.00 C ATOM 1018 O PRO A 72 0.427 7.870 -2.878 1.00 0.00 O ATOM 1019 CB PRO A 72 1.607 6.245 -4.863 1.00 0.00 C ATOM 1020 CG PRO A 72 0.520 6.637 -5.804 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.578 5.627 -5.613 1.00 0.00 C ATOM 0 HA PRO A 72 1.428 4.840 -3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.210 7.106 -4.574 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.283 5.521 -5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.164 7.645 -5.591 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.876 6.636 -6.834 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.563 6.070 -5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.491 4.800 -6.318 1.00 0.00 H new ATOM 1029 N ILE A 73 0.789 6.287 -1.320 1.00 0.00 N ATOM 1030 CA ILE A 73 0.620 7.200 -0.196 1.00 0.00 C ATOM 1031 C ILE A 73 1.961 7.762 0.262 1.00 0.00 C ATOM 1032 O ILE A 73 2.698 7.112 1.004 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.067 6.506 0.995 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.408 5.910 0.562 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.263 7.488 2.140 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.013 4.975 1.586 1.00 0.00 C ATOM 0 H ILE A 73 0.996 5.324 -1.054 1.00 0.00 H new ATOM 0 HA ILE A 73 -0.013 8.016 -0.545 1.00 0.00 H new ATOM 0 HB ILE A 73 0.574 5.696 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.109 6.720 0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.271 5.370 -0.375 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.750 6.982 2.974 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.706 7.869 2.462 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.886 8.317 1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.962 4.590 1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.331 4.144 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.183 5.516 2.517 1.00 0.00 H new ATOM 1048 N TYR A 74 2.271 8.974 -0.183 1.00 0.00 N ATOM 1049 CA TYR A 74 3.525 9.625 0.180 1.00 0.00 C ATOM 1050 C TYR A 74 3.568 9.928 1.675 1.00 0.00 C ATOM 1051 O TYR A 74 4.553 9.632 2.351 1.00 0.00 O ATOM 1052 CB TYR A 74 3.704 10.916 -0.619 1.00 0.00 C ATOM 1053 CG TYR A 74 4.087 10.687 -2.063 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.361 9.814 -2.865 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.175 11.341 -2.627 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.707 9.600 -4.185 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.528 11.135 -3.946 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.791 10.264 -4.721 1.00 0.00 C ATOM 1059 OH TYR A 74 5.140 10.054 -6.036 1.00 0.00 O ATOM 0 H TYR A 74 1.671 9.526 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 74 4.341 8.943 -0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.776 11.486 -0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.471 11.526 -0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.511 9.294 -2.449 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.755 12.023 -2.023 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.133 8.917 -4.794 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.376 11.653 -4.368 1.00 0.00 H new ATOM 0 HH TYR A 74 5.925 10.598 -6.257 1.00 0.00 H new ATOM 1069 N ARG A 75 2.491 10.519 2.183 1.00 0.00 N ATOM 1070 CA ARG A 75 2.405 10.863 3.597 1.00 0.00 C ATOM 1071 C ARG A 75 1.175 10.226 4.237 1.00 0.00 C ATOM 1072 O ARG A 75 0.142 10.058 3.590 1.00 0.00 O ATOM 1073 CB ARG A 75 2.354 12.382 3.772 1.00 0.00 C ATOM 1074 CG ARG A 75 3.584 13.098 3.238 1.00 0.00 C ATOM 1075 CD ARG A 75 3.262 14.524 2.821 1.00 0.00 C ATOM 1076 NE ARG A 75 4.454 15.367 2.786 1.00 0.00 N ATOM 1077 CZ ARG A 75 4.488 16.569 2.222 1.00 0.00 C ATOM 1078 NH1 ARG A 75 3.400 17.068 1.651 1.00 0.00 N ATOM 1079 NH2 ARG A 75 5.611 17.276 2.231 1.00 0.00 N ATOM 0 H ARG A 75 1.667 10.769 1.637 1.00 0.00 H new ATOM 0 HA ARG A 75 3.295 10.476 4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.470 12.768 3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.240 12.614 4.831 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.361 13.108 4.003 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.984 12.550 2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 75 2.794 14.517 1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 75 2.537 14.950 3.515 1.00 0.00 H new ATOM 0 HE ARG A 75 5.307 15.013 3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 75 2.534 16.528 1.644 1.00 0.00 H new ATOM 0 HH12 ARG A 75 3.429 17.991 1.219 1.00 0.00 H new ATOM 0 HH21 ARG A 75 6.449 16.896 2.671 1.00 0.00 H new ATOM 0 HH22 ARG A 75 5.636 18.199 1.798 1.00 0.00 H new