USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 CYS SG : rot -153:sc= 0.0681 USER MOD Set 1.2: A 42 CYS SG : rot 34:sc= 0.882 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.75! C(o=-9.1!,f=-8!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -5.24! C(o=-8!,f=-8.9!) USER MOD Set 2.1: A 24 CYS SG : rot 159:sc= -0.549 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -0.834 F(o=-15!,f=-6.4) USER MOD Set 2.3: A 27 CYS SG : rot -46:sc= -2.97! USER MOD Set 2.4: A 51 CYS SG : rot -122:sc= -0.801 USER MOD Set 2.5: A 54 CYS SG : rot -108:sc= -1.26 USER MOD Single : A 18 GLN : amide:sc=-0.00407 X(o=-0.0041,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.179 K(o=-0.18,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.004) USER MOD Single : A 38 HIS : no HD1:sc= -2.36 X(o=-2.4,f=-2.3) USER MOD Single : A 40 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.3) 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 -85:sc= 1.18 USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.0076) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.0757 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.793 K(o=-0.79,f=-2.1!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.546 8.051 7.992 1.00 0.00 N ATOM 214 CA GLN A 18 7.549 6.747 8.644 1.00 0.00 C ATOM 215 C GLN A 18 6.143 6.361 9.095 1.00 0.00 C ATOM 216 O GLN A 18 5.663 6.824 10.129 1.00 0.00 O ATOM 217 CB GLN A 18 8.497 6.755 9.845 1.00 0.00 C ATOM 218 CG GLN A 18 8.546 8.088 10.573 1.00 0.00 C ATOM 219 CD GLN A 18 9.090 7.964 11.982 1.00 0.00 C ATOM 220 OE1 GLN A 18 10.196 8.420 12.275 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.314 7.346 12.864 1.00 0.00 N ATOM 0 HA GLN A 18 7.896 6.009 7.921 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.189 5.979 10.546 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.501 6.498 9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.167 8.784 10.008 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.543 8.514 10.611 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.405 6.984 12.578 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.627 7.234 13.828 1.00 0.00 H new ATOM 230 N HIS A 19 5.489 5.510 8.311 1.00 0.00 N ATOM 231 CA HIS A 19 4.138 5.061 8.629 1.00 0.00 C ATOM 232 C HIS A 19 4.164 3.984 9.709 1.00 0.00 C ATOM 233 O HIS A 19 4.660 2.880 9.487 1.00 0.00 O ATOM 234 CB HIS A 19 3.447 4.526 7.375 1.00 0.00 C ATOM 235 CG HIS A 19 3.545 5.447 6.197 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.564 6.359 5.871 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.518 5.595 5.268 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.928 7.026 4.790 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.111 6.582 4.405 1.00 0.00 N ATOM 0 H HIS A 19 5.872 5.118 7.451 1.00 0.00 H new ATOM 0 HA HIS A 19 3.577 5.916 9.007 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.886 3.564 7.111 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.395 4.346 7.598 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.443 5.040 5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.356 7.802 4.304 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.637 6.918 3.598 1.00 0.00 H new ATOM 247 N VAL A 20 3.626 4.313 10.879 1.00 0.00 N ATOM 248 CA VAL A 20 3.587 3.373 11.993 1.00 0.00 C ATOM 249 C VAL A 20 2.260 2.623 12.034 1.00 0.00 C ATOM 250 O VAL A 20 1.213 3.175 11.699 1.00 0.00 O ATOM 251 CB VAL A 20 3.800 4.090 13.340 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.705 3.102 14.492 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.140 4.810 13.353 1.00 0.00 C ATOM 0 H VAL A 20 3.211 5.223 11.080 1.00 0.00 H new ATOM 0 HA VAL A 20 4.398 2.662 11.835 1.00 0.00 H new ATOM 0 HB VAL A 20 3.012 4.833 13.465 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.858 3.627 15.435 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.719 2.636 14.492 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.469 2.334 14.376 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.274 5.311 14.312 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.943 4.087 13.205 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.164 5.548 12.551 1.00 0.00 H new ATOM 263 N GLY A 21 2.312 1.361 12.447 1.00 0.00 N ATOM 264 CA GLY A 21 1.108 0.555 12.524 1.00 0.00 C ATOM 265 C GLY A 21 0.895 -0.290 11.284 1.00 0.00 C ATOM 266 O GLY A 21 0.402 -1.415 11.368 1.00 0.00 O ATOM 0 H GLY A 21 3.167 0.882 12.730 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.165 -0.095 13.397 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.247 1.207 12.668 1.00 0.00 H new ATOM 270 N PHE A 22 1.266 0.253 10.129 1.00 0.00 N ATOM 271 CA PHE A 22 1.111 -0.458 8.865 1.00 0.00 C ATOM 272 C PHE A 22 2.314 -1.356 8.595 1.00 0.00 C ATOM 273 O PHE A 22 3.437 -1.047 8.994 1.00 0.00 O ATOM 274 CB PHE A 22 0.933 0.536 7.715 1.00 0.00 C ATOM 275 CG PHE A 22 -0.253 1.442 7.884 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.233 2.464 8.820 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.387 1.273 7.106 1.00 0.00 C ATOM 278 CE1 PHE A 22 -1.324 3.298 8.977 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.480 2.105 7.258 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.448 3.119 8.194 1.00 0.00 C ATOM 0 H PHE A 22 1.676 1.183 10.042 1.00 0.00 H new ATOM 0 HA PHE A 22 0.222 -1.084 8.936 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.834 1.143 7.627 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.828 -0.016 6.781 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.644 2.610 9.433 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.417 0.481 6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.298 4.089 9.712 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.358 1.962 6.645 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.300 3.771 8.314 1.00 0.00 H new ATOM 290 N LYS A 23 2.071 -2.471 7.915 1.00 0.00 N ATOM 291 CA LYS A 23 3.133 -3.416 7.589 1.00 0.00 C ATOM 292 C LYS A 23 2.943 -3.986 6.187 1.00 0.00 C ATOM 293 O LYS A 23 1.873 -4.497 5.853 1.00 0.00 O ATOM 294 CB LYS A 23 3.164 -4.553 8.613 1.00 0.00 C ATOM 295 CG LYS A 23 4.006 -5.740 8.180 1.00 0.00 C ATOM 296 CD LYS A 23 3.156 -6.821 7.533 1.00 0.00 C ATOM 297 CE LYS A 23 3.821 -8.185 7.631 1.00 0.00 C ATOM 298 NZ LYS A 23 2.820 -9.285 7.713 1.00 0.00 N ATOM 0 H LYS A 23 1.147 -2.743 7.579 1.00 0.00 H new ATOM 0 HA LYS A 23 4.082 -2.881 7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.551 -4.170 9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.144 -4.890 8.799 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.770 -5.408 7.477 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.526 -6.153 9.045 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.179 -6.855 8.016 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.985 -6.573 6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.461 -8.340 6.763 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.464 -8.213 8.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.313 -10.199 7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.225 -9.151 8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.222 -9.274 6.862 1.00 0.00 H new ATOM 312 N CYS A 24 3.987 -3.897 5.370 1.00 0.00 N ATOM 313 CA CYS A 24 3.936 -4.404 4.005 1.00 0.00 C ATOM 314 C CYS A 24 3.554 -5.881 3.987 1.00 0.00 C ATOM 315 O CYS A 24 4.180 -6.703 4.657 1.00 0.00 O ATOM 316 CB CYS A 24 5.287 -4.207 3.315 1.00 0.00 C ATOM 317 SG CYS A 24 5.267 -4.558 1.527 1.00 0.00 S ATOM 0 H CYS A 24 4.880 -3.478 5.631 1.00 0.00 H new ATOM 0 HA CYS A 24 3.174 -3.843 3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.615 -3.179 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.024 -4.852 3.793 1.00 0.00 H new ATOM 0 HG CYS A 24 6.267 -3.956 0.955 1.00 0.00 H new ATOM 322 N ASP A 25 2.523 -6.211 3.217 1.00 0.00 N ATOM 323 CA ASP A 25 2.058 -7.589 3.111 1.00 0.00 C ATOM 324 C ASP A 25 2.878 -8.361 2.082 1.00 0.00 C ATOM 325 O ASP A 25 2.610 -9.532 1.813 1.00 0.00 O ATOM 326 CB ASP A 25 0.577 -7.622 2.730 1.00 0.00 C ATOM 327 CG ASP A 25 -0.333 -7.633 3.943 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.684 -6.539 4.432 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.694 -8.737 4.402 1.00 0.00 O ATOM 0 H ASP A 25 1.993 -5.543 2.657 1.00 0.00 H new ATOM 0 HA ASP A 25 2.186 -8.066 4.083 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.344 -6.754 2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.380 -8.506 2.124 1.00 0.00 H new ATOM 334 N ASN A 26 3.876 -7.697 1.509 1.00 0.00 N ATOM 335 CA ASN A 26 4.734 -8.321 0.508 1.00 0.00 C ATOM 336 C ASN A 26 6.030 -8.823 1.139 1.00 0.00 C ATOM 337 O ASN A 26 6.243 -10.028 1.271 1.00 0.00 O ATOM 338 CB ASN A 26 5.050 -7.329 -0.613 1.00 0.00 C ATOM 339 CG ASN A 26 5.888 -7.949 -1.714 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.155 -8.214 -1.416 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.402 -8.186 -2.820 1.00 0.00 N flip ATOM 0 H ASN A 26 4.111 -6.727 1.720 1.00 0.00 H new ATOM 0 HA ASN A 26 4.200 -9.174 0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.118 -6.955 -1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.578 -6.471 -0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.423 -7.966 -3.005 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.978 -8.603 -3.552 1.00 0.00 H new ATOM 348 N CYS A 27 6.892 -7.889 1.527 1.00 0.00 N ATOM 349 CA CYS A 27 8.167 -8.235 2.144 1.00 0.00 C ATOM 350 C CYS A 27 8.025 -8.352 3.659 1.00 0.00 C ATOM 351 O CYS A 27 8.627 -9.223 4.284 1.00 0.00 O ATOM 352 CB CYS A 27 9.225 -7.184 1.800 1.00 0.00 C ATOM 353 SG CYS A 27 8.794 -5.494 2.326 1.00 0.00 S ATOM 0 H CYS A 27 6.731 -6.887 1.425 1.00 0.00 H new ATOM 0 HA CYS A 27 8.482 -9.202 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.169 -7.468 2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.388 -7.187 0.722 1.00 0.00 H new ATOM 0 HG CYS A 27 7.564 -5.237 1.994 1.00 0.00 H new ATOM 358 N GLY A 28 7.222 -7.467 4.242 1.00 0.00 N ATOM 359 CA GLY A 28 7.014 -7.488 5.679 1.00 0.00 C ATOM 360 C GLY A 28 7.706 -6.337 6.381 1.00 0.00 C ATOM 361 O GLY A 28 7.896 -6.369 7.598 1.00 0.00 O ATOM 0 H GLY A 28 6.712 -6.736 3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.945 -7.448 5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.383 -8.431 6.083 1.00 0.00 H new ATOM 365 N ILE A 29 8.084 -5.320 5.615 1.00 0.00 N ATOM 366 CA ILE A 29 8.760 -4.154 6.173 1.00 0.00 C ATOM 367 C ILE A 29 7.806 -3.319 7.020 1.00 0.00 C ATOM 368 O ILE A 29 6.835 -2.761 6.511 1.00 0.00 O ATOM 369 CB ILE A 29 9.356 -3.266 5.065 1.00 0.00 C ATOM 370 CG1 ILE A 29 9.992 -2.014 5.672 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.283 -2.886 4.056 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.156 -1.477 4.869 1.00 0.00 C ATOM 0 H ILE A 29 7.934 -5.279 4.607 1.00 0.00 H new ATOM 0 HA ILE A 29 9.568 -4.528 6.802 1.00 0.00 H new ATOM 0 HB ILE A 29 10.131 -3.829 4.546 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.233 -1.237 5.760 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.333 -2.243 6.682 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.720 -2.258 3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.872 -3.789 3.604 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.487 -2.338 4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.557 -0.590 5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.934 -2.238 4.803 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.817 -1.216 3.866 1.00 0.00 H new ATOM 384 N GLU A 30 8.091 -3.237 8.316 1.00 0.00 N ATOM 385 CA GLU A 30 7.259 -2.469 9.234 1.00 0.00 C ATOM 386 C GLU A 30 8.095 -1.889 10.371 1.00 0.00 C ATOM 387 O GLU A 30 8.917 -2.573 10.981 1.00 0.00 O ATOM 388 CB GLU A 30 6.142 -3.347 9.802 1.00 0.00 C ATOM 389 CG GLU A 30 5.577 -2.838 11.117 1.00 0.00 C ATOM 390 CD GLU A 30 4.614 -3.819 11.757 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.975 -5.008 11.881 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.501 -3.398 12.134 1.00 0.00 O ATOM 0 H GLU A 30 8.892 -3.693 8.753 1.00 0.00 H new ATOM 0 HA GLU A 30 6.814 -1.644 8.677 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.336 -3.413 9.071 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.524 -4.358 9.947 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.397 -2.637 11.807 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.065 -1.891 10.946 1.00 0.00 H new ATOM 399 N PRO A 31 7.880 -0.598 10.665 1.00 0.00 N ATOM 400 CA PRO A 31 6.904 0.225 9.945 1.00 0.00 C ATOM 401 C PRO A 31 7.338 0.521 8.514 1.00 0.00 C ATOM 402 O PRO A 31 8.507 0.357 8.163 1.00 0.00 O ATOM 403 CB PRO A 31 6.855 1.516 10.767 1.00 0.00 C ATOM 404 CG PRO A 31 8.178 1.582 11.448 1.00 0.00 C ATOM 405 CD PRO A 31 8.575 0.157 11.721 1.00 0.00 C ATOM 0 HA PRO A 31 5.940 -0.274 9.851 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.694 2.385 10.129 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.039 1.495 11.489 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.916 2.079 10.819 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.112 2.153 12.374 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.655 0.023 11.666 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.264 -0.164 12.715 1.00 0.00 H new ATOM 413 N ILE A 32 6.390 0.958 7.692 1.00 0.00 N ATOM 414 CA ILE A 32 6.676 1.278 6.298 1.00 0.00 C ATOM 415 C ILE A 32 7.152 2.719 6.152 1.00 0.00 C ATOM 416 O ILE A 32 6.471 3.654 6.572 1.00 0.00 O ATOM 417 CB ILE A 32 5.438 1.066 5.407 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.007 -0.402 5.437 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.730 1.509 3.981 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.638 -0.642 4.841 1.00 0.00 C ATOM 0 H ILE A 32 5.418 1.099 7.966 1.00 0.00 H new ATOM 0 HA ILE A 32 7.467 0.602 5.974 1.00 0.00 H new ATOM 0 HB ILE A 32 4.620 1.673 5.795 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.740 -0.999 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.012 -0.753 6.469 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.846 1.353 3.363 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.995 2.566 3.975 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.559 0.925 3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.398 -1.704 4.896 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.894 -0.073 5.398 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.634 -0.323 3.799 1.00 0.00 H new ATOM 432 N GLN A 33 8.326 2.890 5.552 1.00 0.00 N ATOM 433 CA GLN A 33 8.893 4.218 5.349 1.00 0.00 C ATOM 434 C GLN A 33 8.859 4.605 3.874 1.00 0.00 C ATOM 435 O GLN A 33 9.199 3.805 3.004 1.00 0.00 O ATOM 436 CB GLN A 33 10.331 4.266 5.868 1.00 0.00 C ATOM 437 CG GLN A 33 11.281 3.351 5.113 1.00 0.00 C ATOM 438 CD GLN A 33 12.512 2.991 5.922 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.641 3.244 5.502 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.299 2.398 7.091 1.00 0.00 N ATOM 0 H GLN A 33 8.902 2.126 5.198 1.00 0.00 H new ATOM 0 HA GLN A 33 8.288 4.933 5.907 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.698 5.290 5.803 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.337 3.992 6.923 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.755 2.438 4.834 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.589 3.837 4.187 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.346 2.207 7.400 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.089 2.133 7.680 1.00 0.00 H new ATOM 449 N GLY A 34 8.445 5.839 3.600 1.00 0.00 N ATOM 450 CA GLY A 34 8.373 6.310 2.230 1.00 0.00 C ATOM 451 C GLY A 34 6.949 6.383 1.715 1.00 0.00 C ATOM 452 O GLY A 34 6.108 7.074 2.290 1.00 0.00 O ATOM 0 H GLY A 34 8.158 6.520 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.831 7.297 2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.954 5.646 1.590 1.00 0.00 H new ATOM 456 N VAL A 35 6.678 5.668 0.628 1.00 0.00 N ATOM 457 CA VAL A 35 5.346 5.655 0.035 1.00 0.00 C ATOM 458 C VAL A 35 4.641 4.328 0.296 1.00 0.00 C ATOM 459 O VAL A 35 5.143 3.265 -0.068 1.00 0.00 O ATOM 460 CB VAL A 35 5.405 5.901 -1.484 1.00 0.00 C ATOM 461 CG1 VAL A 35 4.008 5.866 -2.086 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.089 7.227 -1.782 1.00 0.00 C ATOM 0 H VAL A 35 7.363 5.090 0.140 1.00 0.00 H new ATOM 0 HA VAL A 35 4.783 6.462 0.505 1.00 0.00 H new ATOM 0 HB VAL A 35 5.992 5.104 -1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.070 6.042 -3.160 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.557 4.890 -1.903 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.394 6.641 -1.626 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.122 7.385 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.531 8.038 -1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.105 7.210 -1.386 1.00 0.00 H new ATOM 472 N ARG A 36 3.475 4.398 0.930 1.00 0.00 N ATOM 473 CA ARG A 36 2.701 3.203 1.241 1.00 0.00 C ATOM 474 C ARG A 36 1.635 2.953 0.178 1.00 0.00 C ATOM 475 O ARG A 36 0.553 3.538 0.222 1.00 0.00 O ATOM 476 CB ARG A 36 2.044 3.338 2.616 1.00 0.00 C ATOM 477 CG ARG A 36 0.952 2.312 2.873 1.00 0.00 C ATOM 478 CD ARG A 36 0.287 2.533 4.222 1.00 0.00 C ATOM 479 NE ARG A 36 -0.590 3.700 4.215 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.884 4.405 5.302 1.00 0.00 C ATOM 481 NH1 ARG A 36 -0.373 4.062 6.477 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.691 5.455 5.216 1.00 0.00 N ATOM 0 H ARG A 36 3.046 5.270 1.238 1.00 0.00 H new ATOM 0 HA ARG A 36 3.383 2.353 1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.809 3.242 3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.621 4.338 2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.203 2.370 2.083 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.377 1.309 2.836 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.289 1.648 4.491 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.053 2.660 4.987 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.999 3.990 3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.247 3.255 6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.600 4.605 7.310 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.087 5.722 4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.916 5.995 6.051 1.00 0.00 H new ATOM 496 N TRP A 37 1.949 2.083 -0.774 1.00 0.00 N ATOM 497 CA TRP A 37 1.018 1.756 -1.849 1.00 0.00 C ATOM 498 C TRP A 37 -0.182 0.984 -1.313 1.00 0.00 C ATOM 499 O TRP A 37 -0.131 -0.238 -1.165 1.00 0.00 O ATOM 500 CB TRP A 37 1.723 0.939 -2.932 1.00 0.00 C ATOM 501 CG TRP A 37 2.675 1.748 -3.761 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.992 1.992 -3.492 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.383 2.420 -4.990 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.536 2.775 -4.481 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.570 3.051 -5.413 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.235 2.549 -5.777 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.638 3.799 -6.585 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.305 3.292 -6.940 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.500 3.909 -7.336 1.00 0.00 C ATOM 0 H TRP A 37 2.841 1.591 -0.824 1.00 0.00 H new ATOM 0 HA TRP A 37 0.661 2.690 -2.283 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.267 0.120 -2.462 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.974 0.491 -3.585 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.527 1.624 -2.629 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.503 3.099 -4.516 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.310 2.076 -5.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.557 4.276 -6.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.424 3.399 -7.555 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.522 4.482 -8.251 1.00 0.00 H new ATOM 520 N HIS A 38 -1.262 1.703 -1.023 1.00 0.00 N ATOM 521 CA HIS A 38 -2.477 1.084 -0.504 1.00 0.00 C ATOM 522 C HIS A 38 -3.400 0.662 -1.642 1.00 0.00 C ATOM 523 O HIS A 38 -3.776 1.476 -2.486 1.00 0.00 O ATOM 524 CB HIS A 38 -3.207 2.049 0.430 1.00 0.00 C ATOM 525 CG HIS A 38 -4.693 1.862 0.441 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.321 0.858 1.147 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.677 2.560 -0.173 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.627 0.945 0.966 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.869 1.970 0.169 1.00 0.00 N ATOM 0 H HIS A 38 -1.321 2.715 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.191 0.194 0.057 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.825 1.920 1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.980 3.072 0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.549 3.421 -0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.370 0.290 1.396 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.792 2.274 -0.142 1.00 0.00 H new ATOM 537 N CYS A 39 -3.763 -0.617 -1.661 1.00 0.00 N ATOM 538 CA CYS A 39 -4.642 -1.148 -2.695 1.00 0.00 C ATOM 539 C CYS A 39 -5.969 -0.396 -2.721 1.00 0.00 C ATOM 540 O CYS A 39 -6.502 -0.023 -1.677 1.00 0.00 O ATOM 541 CB CYS A 39 -4.893 -2.640 -2.464 1.00 0.00 C ATOM 542 SG CYS A 39 -5.780 -3.464 -3.825 1.00 0.00 S ATOM 0 H CYS A 39 -3.461 -1.305 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.150 -1.014 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.936 -3.139 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.465 -2.763 -1.544 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.427 -4.492 -3.362 1.00 0.00 H new ATOM 547 N GLN A 40 -6.496 -0.177 -3.922 1.00 0.00 N ATOM 548 CA GLN A 40 -7.760 0.531 -4.083 1.00 0.00 C ATOM 549 C GLN A 40 -8.909 -0.449 -4.300 1.00 0.00 C ATOM 550 O GLN A 40 -10.023 -0.231 -3.823 1.00 0.00 O ATOM 551 CB GLN A 40 -7.677 1.505 -5.259 1.00 0.00 C ATOM 552 CG GLN A 40 -6.321 2.180 -5.395 1.00 0.00 C ATOM 553 CD GLN A 40 -6.358 3.384 -6.315 1.00 0.00 C ATOM 554 OE1 GLN A 40 -6.251 3.252 -7.535 1.00 0.00 O ATOM 555 NE2 GLN A 40 -6.511 4.568 -5.735 1.00 0.00 N ATOM 0 H GLN A 40 -6.067 -0.480 -4.797 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.952 1.092 -3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.901 0.968 -6.181 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.444 2.270 -5.141 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -5.974 2.491 -4.410 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.597 1.459 -5.775 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.596 4.632 -4.721 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.544 5.414 -6.304 1.00 0.00 H new ATOM 564 N ASP A 41 -8.631 -1.528 -5.023 1.00 0.00 N ATOM 565 CA ASP A 41 -9.641 -2.542 -5.302 1.00 0.00 C ATOM 566 C ASP A 41 -10.118 -3.204 -4.013 1.00 0.00 C ATOM 567 O ASP A 41 -11.313 -3.218 -3.716 1.00 0.00 O ATOM 568 CB ASP A 41 -9.082 -3.600 -6.256 1.00 0.00 C ATOM 569 CG ASP A 41 -10.134 -4.602 -6.690 1.00 0.00 C ATOM 570 OD1 ASP A 41 -10.701 -5.285 -5.811 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.390 -4.703 -7.907 1.00 0.00 O ATOM 0 H ASP A 41 -7.715 -1.723 -5.427 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.492 -2.051 -5.774 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.667 -3.109 -7.136 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.261 -4.127 -5.769 1.00 0.00 H new ATOM 576 N CYS A 42 -9.177 -3.752 -3.252 1.00 0.00 N ATOM 577 CA CYS A 42 -9.501 -4.417 -1.996 1.00 0.00 C ATOM 578 C CYS A 42 -10.487 -3.587 -1.179 1.00 0.00 C ATOM 579 O CYS A 42 -10.554 -2.363 -1.297 1.00 0.00 O ATOM 580 CB CYS A 42 -8.228 -4.663 -1.182 1.00 0.00 C ATOM 581 SG CYS A 42 -7.247 -6.089 -1.750 1.00 0.00 S ATOM 0 H CYS A 42 -8.184 -3.749 -3.483 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.966 -5.375 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.606 -3.769 -1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.501 -4.816 -0.138 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.340 -6.193 -3.043 1.00 0.00 H new ATOM 586 N PRO A 43 -11.272 -4.267 -0.330 1.00 0.00 N ATOM 587 CA PRO A 43 -12.268 -3.613 0.524 1.00 0.00 C ATOM 588 C PRO A 43 -11.627 -2.780 1.628 1.00 0.00 C ATOM 589 O PRO A 43 -10.431 -2.881 1.901 1.00 0.00 O ATOM 590 CB PRO A 43 -13.047 -4.786 1.122 1.00 0.00 C ATOM 591 CG PRO A 43 -12.095 -5.931 1.087 1.00 0.00 C ATOM 592 CD PRO A 43 -11.246 -5.727 -0.137 1.00 0.00 C ATOM 0 HA PRO A 43 -12.889 -2.913 -0.035 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.368 -4.569 2.141 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.945 -5.000 0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.481 -5.956 1.988 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.628 -6.880 1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.231 -6.095 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.652 -6.254 -1.000 1.00 0.00 H new ATOM 600 N PRO A 44 -12.440 -1.936 2.281 1.00 0.00 N ATOM 601 CA PRO A 44 -11.974 -1.069 3.368 1.00 0.00 C ATOM 602 C PRO A 44 -11.620 -1.856 4.625 1.00 0.00 C ATOM 603 O PRO A 44 -11.175 -1.285 5.620 1.00 0.00 O ATOM 604 CB PRO A 44 -13.172 -0.154 3.630 1.00 0.00 C ATOM 605 CG PRO A 44 -14.354 -0.935 3.170 1.00 0.00 C ATOM 606 CD PRO A 44 -13.877 -1.763 2.009 1.00 0.00 C ATOM 0 HA PRO A 44 -11.062 -0.534 3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.252 0.100 4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.080 0.784 3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.738 -1.569 3.969 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.166 -0.273 2.870 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.395 -2.721 1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.048 -1.258 1.058 1.00 0.00 H new ATOM 614 N GLU A 45 -11.820 -3.170 4.572 1.00 0.00 N ATOM 615 CA GLU A 45 -11.522 -4.034 5.708 1.00 0.00 C ATOM 616 C GLU A 45 -10.304 -4.908 5.422 1.00 0.00 C ATOM 617 O GLU A 45 -9.540 -5.242 6.326 1.00 0.00 O ATOM 618 CB GLU A 45 -12.729 -4.913 6.039 1.00 0.00 C ATOM 619 CG GLU A 45 -13.202 -5.762 4.871 1.00 0.00 C ATOM 620 CD GLU A 45 -14.303 -6.729 5.261 1.00 0.00 C ATOM 621 OE1 GLU A 45 -15.367 -6.263 5.718 1.00 0.00 O ATOM 622 OE2 GLU A 45 -14.100 -7.952 5.109 1.00 0.00 O ATOM 0 H GLU A 45 -12.187 -3.658 3.755 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.298 -3.400 6.566 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.474 -5.567 6.873 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.550 -4.278 6.372 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.561 -5.110 4.075 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.358 -6.322 4.468 1.00 0.00 H new ATOM 629 N MET A 46 -10.132 -5.276 4.156 1.00 0.00 N ATOM 630 CA MET A 46 -9.008 -6.111 3.750 1.00 0.00 C ATOM 631 C MET A 46 -7.975 -5.295 2.978 1.00 0.00 C ATOM 632 O MET A 46 -7.265 -5.824 2.124 1.00 0.00 O ATOM 633 CB MET A 46 -9.497 -7.279 2.891 1.00 0.00 C ATOM 634 CG MET A 46 -8.482 -8.403 2.760 1.00 0.00 C ATOM 635 SD MET A 46 -8.640 -9.637 4.066 1.00 0.00 S ATOM 636 CE MET A 46 -7.439 -10.853 3.529 1.00 0.00 C ATOM 0 H MET A 46 -10.756 -5.009 3.395 1.00 0.00 H new ATOM 0 HA MET A 46 -8.536 -6.504 4.650 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.415 -7.678 3.323 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.747 -6.909 1.897 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.605 -8.887 1.791 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.476 -7.983 2.782 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.419 -11.682 4.237 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.714 -11.225 2.542 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.452 -10.393 3.481 1.00 0.00 H new ATOM 646 N SER A 47 -7.899 -4.004 3.285 1.00 0.00 N ATOM 647 CA SER A 47 -6.956 -3.114 2.617 1.00 0.00 C ATOM 648 C SER A 47 -5.525 -3.618 2.780 1.00 0.00 C ATOM 649 O SER A 47 -5.127 -4.052 3.861 1.00 0.00 O ATOM 650 CB SER A 47 -7.077 -1.696 3.176 1.00 0.00 C ATOM 651 OG SER A 47 -6.651 -1.643 4.527 1.00 0.00 O ATOM 0 H SER A 47 -8.479 -3.551 3.992 1.00 0.00 H new ATOM 0 HA SER A 47 -7.198 -3.099 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.477 -1.012 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.111 -1.360 3.104 1.00 0.00 H new ATOM 0 HG SER A 47 -6.736 -0.726 4.861 1.00 0.00 H new ATOM 657 N LEU A 48 -4.756 -3.557 1.698 1.00 0.00 N ATOM 658 CA LEU A 48 -3.369 -4.006 1.719 1.00 0.00 C ATOM 659 C LEU A 48 -2.411 -2.819 1.677 1.00 0.00 C ATOM 660 O LEU A 48 -2.808 -1.700 1.351 1.00 0.00 O ATOM 661 CB LEU A 48 -3.096 -4.939 0.538 1.00 0.00 C ATOM 662 CG LEU A 48 -3.570 -6.383 0.699 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.246 -7.194 -0.545 1.00 0.00 C ATOM 664 CD2 LEU A 48 -2.940 -7.017 1.931 1.00 0.00 C ATOM 0 H LEU A 48 -5.070 -3.201 0.795 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.203 -4.550 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.571 -4.519 -0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.022 -4.949 0.350 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.652 -6.377 0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.591 -8.219 -0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.746 -6.753 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.169 -7.193 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.289 -8.045 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.855 -7.010 1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.225 -6.450 2.818 1.00 0.00 H new ATOM 676 N ASP A 49 -1.149 -3.072 2.006 1.00 0.00 N ATOM 677 CA ASP A 49 -0.134 -2.025 2.002 1.00 0.00 C ATOM 678 C ASP A 49 1.173 -2.538 1.407 1.00 0.00 C ATOM 679 O ASP A 49 1.724 -3.541 1.863 1.00 0.00 O ATOM 680 CB ASP A 49 0.105 -1.512 3.423 1.00 0.00 C ATOM 681 CG ASP A 49 -1.172 -1.443 4.236 1.00 0.00 C ATOM 682 OD1 ASP A 49 -1.876 -0.415 4.150 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.469 -2.417 4.960 1.00 0.00 O ATOM 0 H ASP A 49 -0.805 -3.993 2.279 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.496 -1.204 1.383 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.818 -2.165 3.927 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.557 -0.521 3.377 1.00 0.00 H new ATOM 688 N PHE A 50 1.665 -1.845 0.385 1.00 0.00 N ATOM 689 CA PHE A 50 2.906 -2.232 -0.274 1.00 0.00 C ATOM 690 C PHE A 50 3.907 -1.079 -0.269 1.00 0.00 C ATOM 691 O PHE A 50 3.599 0.027 -0.714 1.00 0.00 O ATOM 692 CB PHE A 50 2.628 -2.674 -1.712 1.00 0.00 C ATOM 693 CG PHE A 50 1.647 -3.807 -1.812 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.040 -5.107 -1.539 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.332 -3.571 -2.179 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.139 -6.151 -1.630 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.573 -4.612 -2.272 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.169 -5.903 -1.996 1.00 0.00 C ATOM 0 H PHE A 50 1.223 -1.012 -0.004 1.00 0.00 H new ATOM 0 HA PHE A 50 3.337 -3.067 0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.248 -1.824 -2.278 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.566 -2.974 -2.179 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.062 -5.307 -1.252 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.010 -2.563 -2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.458 -7.160 -1.415 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.595 -4.415 -2.560 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.875 -6.717 -2.066 1.00 0.00 H new ATOM 708 N CYS A 51 5.105 -1.347 0.238 1.00 0.00 N ATOM 709 CA CYS A 51 6.152 -0.334 0.303 1.00 0.00 C ATOM 710 C CYS A 51 6.679 -0.005 -1.091 1.00 0.00 C ATOM 711 O CYS A 51 6.700 -0.861 -1.976 1.00 0.00 O ATOM 712 CB CYS A 51 7.300 -0.813 1.194 1.00 0.00 C ATOM 713 SG CYS A 51 8.194 -2.260 0.540 1.00 0.00 S ATOM 0 H CYS A 51 5.375 -2.257 0.610 1.00 0.00 H new ATOM 0 HA CYS A 51 5.721 0.571 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.006 0.006 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.903 -1.059 2.179 1.00 0.00 H new ATOM 0 HG CYS A 51 8.154 -3.225 1.411 1.00 0.00 H new ATOM 718 N ASP A 52 7.103 1.240 -1.279 1.00 0.00 N ATOM 719 CA ASP A 52 7.630 1.682 -2.564 1.00 0.00 C ATOM 720 C ASP A 52 8.468 0.585 -3.214 1.00 0.00 C ATOM 721 O ASP A 52 8.547 0.494 -4.439 1.00 0.00 O ATOM 722 CB ASP A 52 8.473 2.946 -2.386 1.00 0.00 C ATOM 723 CG ASP A 52 9.586 3.049 -3.411 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.306 3.482 -4.548 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.736 2.696 -3.076 1.00 0.00 O ATOM 0 H ASP A 52 7.092 1.961 -0.557 1.00 0.00 H new ATOM 0 HA ASP A 52 6.787 1.906 -3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.829 3.822 -2.464 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.903 2.954 -1.385 1.00 0.00 H new ATOM 730 N SER A 53 9.092 -0.246 -2.385 1.00 0.00 N ATOM 731 CA SER A 53 9.928 -1.334 -2.879 1.00 0.00 C ATOM 732 C SER A 53 9.076 -2.426 -3.519 1.00 0.00 C ATOM 733 O SER A 53 9.403 -2.936 -4.591 1.00 0.00 O ATOM 734 CB SER A 53 10.761 -1.923 -1.739 1.00 0.00 C ATOM 735 OG SER A 53 11.922 -2.565 -2.235 1.00 0.00 O ATOM 0 H SER A 53 9.034 -0.187 -1.368 1.00 0.00 H new ATOM 0 HA SER A 53 10.598 -0.929 -3.637 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.047 -1.131 -1.047 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.159 -2.637 -1.176 1.00 0.00 H new ATOM 0 HG SER A 53 12.438 -2.931 -1.487 1.00 0.00 H new ATOM 741 N CYS A 54 7.982 -2.779 -2.854 1.00 0.00 N ATOM 742 CA CYS A 54 7.081 -3.811 -3.355 1.00 0.00 C ATOM 743 C CYS A 54 5.929 -3.192 -4.140 1.00 0.00 C ATOM 744 O CYS A 54 4.905 -3.835 -4.372 1.00 0.00 O ATOM 745 CB CYS A 54 6.533 -4.646 -2.196 1.00 0.00 C ATOM 746 SG CYS A 54 7.818 -5.454 -1.189 1.00 0.00 S ATOM 0 H CYS A 54 7.697 -2.366 -1.966 1.00 0.00 H new ATOM 0 HA CYS A 54 7.647 -4.459 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 54 5.932 -4.004 -1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.866 -5.410 -2.596 1.00 0.00 H new ATOM 0 HG CYS A 54 7.808 -6.734 -1.418 1.00 0.00 H new ATOM 751 N SER A 55 6.103 -1.938 -4.547 1.00 0.00 N ATOM 752 CA SER A 55 5.076 -1.230 -5.303 1.00 0.00 C ATOM 753 C SER A 55 4.926 -1.822 -6.701 1.00 0.00 C ATOM 754 O SER A 55 3.817 -1.931 -7.225 1.00 0.00 O ATOM 755 CB SER A 55 5.420 0.257 -5.401 1.00 0.00 C ATOM 756 OG SER A 55 6.521 0.470 -6.267 1.00 0.00 O ATOM 0 H SER A 55 6.945 -1.392 -4.366 1.00 0.00 H new ATOM 0 HA SER A 55 4.129 -1.343 -4.776 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.554 0.810 -5.765 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.653 0.646 -4.410 1.00 0.00 H new ATOM 0 HG SER A 55 7.357 0.363 -5.766 1.00 0.00 H new ATOM 762 N ASP A 56 6.049 -2.203 -7.299 1.00 0.00 N ATOM 763 CA ASP A 56 6.044 -2.786 -8.636 1.00 0.00 C ATOM 764 C ASP A 56 5.927 -4.305 -8.566 1.00 0.00 C ATOM 765 O ASP A 56 6.099 -4.997 -9.570 1.00 0.00 O ATOM 766 CB ASP A 56 7.315 -2.394 -9.391 1.00 0.00 C ATOM 767 CG ASP A 56 7.117 -2.389 -10.894 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.424 -3.293 -11.404 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.656 -1.480 -11.561 1.00 0.00 O ATOM 0 H ASP A 56 6.975 -2.119 -6.879 1.00 0.00 H new ATOM 0 HA ASP A 56 5.178 -2.397 -9.172 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.636 -1.404 -9.066 1.00 0.00 H new ATOM 0 HB3 ASP A 56 8.115 -3.089 -9.135 1.00 0.00 H new ATOM 774 N CYS A 57 5.634 -4.817 -7.376 1.00 0.00 N ATOM 775 CA CYS A 57 5.496 -6.255 -7.175 1.00 0.00 C ATOM 776 C CYS A 57 4.060 -6.703 -7.425 1.00 0.00 C ATOM 777 O CYS A 57 3.131 -5.894 -7.398 1.00 0.00 O ATOM 778 CB CYS A 57 5.922 -6.636 -5.757 1.00 0.00 C ATOM 779 SG CYS A 57 7.684 -7.009 -5.590 1.00 0.00 S ATOM 0 H CYS A 57 5.487 -4.258 -6.536 1.00 0.00 H new ATOM 0 HA CYS A 57 6.145 -6.761 -7.890 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.669 -5.819 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.346 -7.504 -5.437 1.00 0.00 H new ATOM 0 HG CYS A 57 7.947 -7.318 -4.355 1.00 0.00 H new ATOM 785 N LEU A 58 3.883 -7.997 -7.670 1.00 0.00 N ATOM 786 CA LEU A 58 2.560 -8.554 -7.927 1.00 0.00 C ATOM 787 C LEU A 58 2.207 -9.619 -6.894 1.00 0.00 C ATOM 788 O LEU A 58 2.876 -10.649 -6.796 1.00 0.00 O ATOM 789 CB LEU A 58 2.500 -9.151 -9.333 1.00 0.00 C ATOM 790 CG LEU A 58 1.138 -9.106 -10.025 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.706 -7.667 -10.261 1.00 0.00 C ATOM 792 CD2 LEU A 58 1.180 -9.874 -11.338 1.00 0.00 C ATOM 0 H LEU A 58 4.640 -8.680 -7.696 1.00 0.00 H new ATOM 0 HA LEU A 58 1.832 -7.746 -7.851 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.221 -8.626 -9.960 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.823 -10.191 -9.278 1.00 0.00 H new ATOM 0 HG LEU A 58 0.406 -9.581 -9.373 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.266 -7.655 -10.755 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.634 -7.147 -9.306 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.440 -7.166 -10.892 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.201 -9.831 -11.816 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.926 -9.428 -11.996 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.443 -10.914 -11.143 1.00 0.00 H new ATOM 804 N HIS A 59 1.152 -9.366 -6.126 1.00 0.00 N ATOM 805 CA HIS A 59 0.709 -10.305 -5.102 1.00 0.00 C ATOM 806 C HIS A 59 -0.770 -10.640 -5.275 1.00 0.00 C ATOM 807 O HIS A 59 -1.601 -9.748 -5.446 1.00 0.00 O ATOM 808 CB HIS A 59 0.953 -9.726 -3.708 1.00 0.00 C ATOM 809 CG HIS A 59 1.068 -10.767 -2.638 1.00 0.00 C ATOM 810 ND1 HIS A 59 2.128 -11.645 -2.553 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.249 -11.067 -1.603 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.955 -12.441 -1.513 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.822 -12.111 -0.919 1.00 0.00 N ATOM 0 H HIS A 59 0.588 -8.519 -6.193 1.00 0.00 H new ATOM 0 HA HIS A 59 1.287 -11.223 -5.212 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.867 -9.132 -3.725 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.137 -9.048 -3.457 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.682 -10.577 -1.360 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.626 -13.228 -1.201 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.436 -12.559 -0.088 1.00 0.00 H new ATOM 821 N GLU A 60 -1.089 -11.929 -5.230 1.00 0.00 N ATOM 822 CA GLU A 60 -2.467 -12.380 -5.383 1.00 0.00 C ATOM 823 C GLU A 60 -2.902 -13.218 -4.184 1.00 0.00 C ATOM 824 O GLU A 60 -2.316 -14.262 -3.895 1.00 0.00 O ATOM 825 CB GLU A 60 -2.621 -13.193 -6.670 1.00 0.00 C ATOM 826 CG GLU A 60 -2.667 -12.340 -7.927 1.00 0.00 C ATOM 827 CD GLU A 60 -3.502 -12.967 -9.027 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.024 -13.933 -9.657 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.634 -12.491 -9.257 1.00 0.00 O ATOM 0 H GLU A 60 -0.413 -12.679 -5.089 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.106 -11.499 -5.439 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -1.791 -13.895 -6.748 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.534 -13.785 -6.609 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.074 -11.359 -7.681 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.652 -12.182 -8.292 1.00 0.00 H new ATOM 836 N THR A 61 -3.935 -12.753 -3.488 1.00 0.00 N ATOM 837 CA THR A 61 -4.449 -13.457 -2.320 1.00 0.00 C ATOM 838 C THR A 61 -5.935 -13.762 -2.471 1.00 0.00 C ATOM 839 O THR A 61 -6.533 -13.484 -3.511 1.00 0.00 O ATOM 840 CB THR A 61 -4.232 -12.640 -1.032 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.232 -11.621 -0.924 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.850 -12.005 -1.020 1.00 0.00 C ATOM 0 H THR A 61 -4.432 -11.891 -3.713 1.00 0.00 H new ATOM 0 HA THR A 61 -3.895 -14.393 -2.246 1.00 0.00 H new ATOM 0 HB THR A 61 -4.310 -13.317 -0.181 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.088 -11.107 -0.102 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.720 -11.433 -0.101 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.091 -12.785 -1.072 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.747 -11.341 -1.878 1.00 0.00 H new ATOM 850 N ASP A 62 -6.526 -14.333 -1.427 1.00 0.00 N ATOM 851 CA ASP A 62 -7.943 -14.674 -1.443 1.00 0.00 C ATOM 852 C ASP A 62 -8.770 -13.534 -2.028 1.00 0.00 C ATOM 853 O ASP A 62 -9.638 -13.753 -2.873 1.00 0.00 O ATOM 854 CB ASP A 62 -8.428 -14.999 -0.029 1.00 0.00 C ATOM 855 CG ASP A 62 -7.806 -16.268 0.519 1.00 0.00 C ATOM 856 OD1 ASP A 62 -6.610 -16.236 0.877 1.00 0.00 O ATOM 857 OD2 ASP A 62 -8.515 -17.294 0.588 1.00 0.00 O ATOM 0 H ASP A 62 -6.045 -14.569 -0.559 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.072 -15.553 -2.074 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.191 -14.166 0.633 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.513 -15.103 -0.035 1.00 0.00 H new ATOM 862 N ILE A 63 -8.495 -12.316 -1.572 1.00 0.00 N ATOM 863 CA ILE A 63 -9.214 -11.142 -2.051 1.00 0.00 C ATOM 864 C ILE A 63 -8.364 -10.339 -3.030 1.00 0.00 C ATOM 865 O ILE A 63 -8.794 -10.046 -4.147 1.00 0.00 O ATOM 866 CB ILE A 63 -9.636 -10.227 -0.886 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.530 -10.991 0.093 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.354 -8.994 -1.414 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.229 -10.100 1.095 1.00 0.00 C ATOM 0 H ILE A 63 -7.780 -12.117 -0.872 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.107 -11.504 -2.560 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.741 -9.903 -0.355 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.279 -11.548 -0.470 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.926 -11.723 0.629 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.646 -8.357 -0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.688 -8.441 -2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.243 -9.299 -1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.845 -10.709 1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.486 -9.562 1.684 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.861 -9.385 0.568 1.00 0.00 H new ATOM 881 N HIS A 64 -7.155 -9.987 -2.606 1.00 0.00 N ATOM 882 CA HIS A 64 -6.243 -9.219 -3.447 1.00 0.00 C ATOM 883 C HIS A 64 -5.868 -10.005 -4.700 1.00 0.00 C ATOM 884 O HIS A 64 -5.766 -11.232 -4.669 1.00 0.00 O ATOM 885 CB HIS A 64 -4.982 -8.852 -2.665 1.00 0.00 C ATOM 886 CG HIS A 64 -4.069 -7.921 -3.402 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.756 -8.030 -3.713 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.483 -6.709 -3.913 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.405 -6.894 -4.400 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.465 -6.113 -4.508 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.784 -10.221 -1.685 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.752 -8.304 -3.752 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.272 -8.391 -1.720 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.437 -9.764 -2.421 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.142 -8.810 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.484 -6.309 -3.838 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.422 -6.675 -4.789 1.00 0.00 H new ATOM 898 N LYS A 65 -5.665 -9.291 -5.801 1.00 0.00 N ATOM 899 CA LYS A 65 -5.301 -9.920 -7.065 1.00 0.00 C ATOM 900 C LYS A 65 -4.313 -9.054 -7.840 1.00 0.00 C ATOM 901 O LYS A 65 -3.951 -7.963 -7.398 1.00 0.00 O ATOM 902 CB LYS A 65 -6.551 -10.168 -7.913 1.00 0.00 C ATOM 903 CG LYS A 65 -7.556 -11.099 -7.257 1.00 0.00 C ATOM 904 CD LYS A 65 -7.057 -12.534 -7.235 1.00 0.00 C ATOM 905 CE LYS A 65 -7.963 -13.427 -6.402 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.762 -14.868 -6.715 1.00 0.00 N ATOM 0 H LYS A 65 -5.746 -8.275 -5.844 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.824 -10.874 -6.843 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.034 -9.213 -8.121 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.251 -10.589 -8.873 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.751 -10.765 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.503 -11.051 -7.795 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.004 -12.917 -8.254 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.045 -12.562 -6.831 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.769 -13.255 -5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.004 -13.158 -6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.398 -15.443 -6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.972 -15.038 -7.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.775 -15.132 -6.518 1.00 0.00 H new ATOM 920 N GLU A 66 -3.881 -9.546 -8.996 1.00 0.00 N ATOM 921 CA GLU A 66 -2.935 -8.815 -9.831 1.00 0.00 C ATOM 922 C GLU A 66 -3.633 -7.687 -10.586 1.00 0.00 C ATOM 923 O GLU A 66 -3.013 -6.683 -10.935 1.00 0.00 O ATOM 924 CB GLU A 66 -2.257 -9.763 -10.823 1.00 0.00 C ATOM 925 CG GLU A 66 -3.235 -10.595 -11.636 1.00 0.00 C ATOM 926 CD GLU A 66 -2.602 -11.192 -12.877 1.00 0.00 C ATOM 927 OE1 GLU A 66 -1.410 -11.560 -12.818 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.299 -11.291 -13.909 1.00 0.00 O ATOM 0 H GLU A 66 -4.171 -10.447 -9.376 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.178 -8.379 -9.180 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.636 -9.180 -11.503 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.591 -10.431 -10.277 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -3.630 -11.397 -11.012 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.081 -9.972 -11.928 1.00 0.00 H new ATOM 935 N ASP A 67 -4.927 -7.861 -10.833 1.00 0.00 N ATOM 936 CA ASP A 67 -5.710 -6.859 -11.545 1.00 0.00 C ATOM 937 C ASP A 67 -5.997 -5.657 -10.651 1.00 0.00 C ATOM 938 O ASP A 67 -6.207 -4.545 -11.136 1.00 0.00 O ATOM 939 CB ASP A 67 -7.024 -7.465 -12.041 1.00 0.00 C ATOM 940 CG ASP A 67 -7.774 -8.198 -10.946 1.00 0.00 C ATOM 941 OD1 ASP A 67 -7.402 -9.351 -10.641 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.731 -7.618 -10.393 1.00 0.00 O ATOM 0 H ASP A 67 -5.455 -8.687 -10.550 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.128 -6.521 -12.402 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.656 -6.674 -12.443 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.817 -8.154 -12.859 1.00 0.00 H new ATOM 947 N HIS A 68 -6.005 -5.888 -9.342 1.00 0.00 N ATOM 948 CA HIS A 68 -6.266 -4.824 -8.379 1.00 0.00 C ATOM 949 C HIS A 68 -5.325 -3.645 -8.604 1.00 0.00 C ATOM 950 O HIS A 68 -4.258 -3.796 -9.198 1.00 0.00 O ATOM 951 CB HIS A 68 -6.112 -5.350 -6.951 1.00 0.00 C ATOM 952 CG HIS A 68 -7.237 -6.236 -6.514 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.699 -6.281 -5.216 1.00 0.00 N ATOM 954 CD2 HIS A 68 -7.996 -7.113 -7.213 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.692 -7.149 -5.134 1.00 0.00 C ATOM 956 NE2 HIS A 68 -8.892 -7.668 -6.332 1.00 0.00 N ATOM 0 H HIS A 68 -5.834 -6.802 -8.924 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.291 -4.481 -8.523 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.175 -5.902 -6.875 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.040 -4.504 -6.267 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.912 -7.335 -8.267 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.246 -7.393 -4.239 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.597 -8.367 -6.565 1.00 0.00 H new ATOM 964 N GLN A 69 -5.729 -2.472 -8.125 1.00 0.00 N ATOM 965 CA GLN A 69 -4.921 -1.267 -8.276 1.00 0.00 C ATOM 966 C GLN A 69 -4.279 -0.873 -6.950 1.00 0.00 C ATOM 967 O GLN A 69 -4.693 -1.334 -5.886 1.00 0.00 O ATOM 968 CB GLN A 69 -5.779 -0.116 -8.803 1.00 0.00 C ATOM 969 CG GLN A 69 -5.924 -0.108 -10.316 1.00 0.00 C ATOM 970 CD GLN A 69 -4.587 -0.102 -11.031 1.00 0.00 C ATOM 971 OE1 GLN A 69 -3.951 -1.144 -11.191 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.153 1.075 -11.464 1.00 0.00 N ATOM 0 H GLN A 69 -6.610 -2.331 -7.630 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.128 -1.478 -8.994 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.769 -0.176 -8.352 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.340 0.829 -8.483 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -6.494 -0.983 -10.627 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.497 0.769 -10.618 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.713 1.913 -11.310 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.259 1.141 -11.951 1.00 0.00 H new ATOM 981 N LEU A 70 -3.264 -0.019 -7.021 1.00 0.00 N ATOM 982 CA LEU A 70 -2.563 0.438 -5.826 1.00 0.00 C ATOM 983 C LEU A 70 -2.531 1.961 -5.762 1.00 0.00 C ATOM 984 O LEU A 70 -2.491 2.634 -6.792 1.00 0.00 O ATOM 985 CB LEU A 70 -1.137 -0.115 -5.805 1.00 0.00 C ATOM 986 CG LEU A 70 -1.007 -1.638 -5.849 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.458 -2.048 -5.858 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.733 -2.270 -4.671 1.00 0.00 C ATOM 0 H LEU A 70 -2.908 0.371 -7.894 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.103 0.068 -4.954 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.595 0.301 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.642 0.246 -4.904 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.469 -1.997 -6.769 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.531 -3.135 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.949 -1.626 -6.735 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.945 -1.677 -4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.630 -3.354 -4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.301 -1.905 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.789 -2.004 -4.710 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.547 2.498 -4.546 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.518 3.943 -4.349 1.00 0.00 C ATOM 1002 C GLU A 71 -1.254 4.366 -3.607 1.00 0.00 C ATOM 1003 O GLU A 71 -1.043 4.024 -2.443 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.755 4.398 -3.572 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.753 5.881 -3.240 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.082 6.357 -2.686 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -6.130 5.968 -3.243 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.075 7.117 -1.695 1.00 0.00 O ATOM 0 H GLU A 71 -2.580 1.955 -3.683 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.518 4.418 -5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.646 4.166 -4.155 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.823 3.827 -2.646 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -2.967 6.086 -2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.513 6.450 -4.138 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.390 5.126 -4.296 1.00 0.00 N ATOM 1016 CA PRO A 72 0.868 5.613 -3.723 1.00 0.00 C ATOM 1017 C PRO A 72 0.645 6.669 -2.646 1.00 0.00 C ATOM 1018 O PRO A 72 0.301 7.812 -2.947 1.00 0.00 O ATOM 1019 CB PRO A 72 1.594 6.220 -4.926 1.00 0.00 C ATOM 1020 CG PRO A 72 0.508 6.596 -5.874 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.577 5.571 -5.687 1.00 0.00 C ATOM 0 HA PRO A 72 1.425 4.817 -3.228 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.184 7.089 -4.635 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.282 5.504 -5.376 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.137 7.599 -5.665 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.870 6.598 -6.902 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.567 6.001 -5.842 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.475 4.745 -6.390 1.00 0.00 H new ATOM 1029 N ILE A 73 0.844 6.279 -1.391 1.00 0.00 N ATOM 1030 CA ILE A 73 0.666 7.193 -0.271 1.00 0.00 C ATOM 1031 C ILE A 73 2.003 7.760 0.195 1.00 0.00 C ATOM 1032 O ILE A 73 2.734 7.116 0.947 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.026 6.500 0.918 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.373 5.918 0.483 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.212 7.478 2.067 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.961 4.943 1.479 1.00 0.00 C ATOM 0 H ILE A 73 1.129 5.336 -1.125 1.00 0.00 H new ATOM 0 HA ILE A 73 0.033 8.006 -0.626 1.00 0.00 H new ATOM 0 HB ILE A 73 0.608 5.683 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.078 6.734 0.326 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.249 5.415 -0.476 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.702 6.973 2.899 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.761 7.849 2.390 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.828 8.314 1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.915 4.571 1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.275 4.107 1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.117 5.447 2.433 1.00 0.00 H new ATOM 1048 N TYR A 74 2.315 8.970 -0.256 1.00 0.00 N ATOM 1049 CA TYR A 74 3.565 9.624 0.113 1.00 0.00 C ATOM 1050 C TYR A 74 3.589 9.951 1.603 1.00 0.00 C ATOM 1051 O TYR A 74 4.620 9.819 2.262 1.00 0.00 O ATOM 1052 CB TYR A 74 3.757 10.902 -0.704 1.00 0.00 C ATOM 1053 CG TYR A 74 4.129 10.649 -2.147 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.431 9.723 -2.913 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.180 11.333 -2.745 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.768 9.487 -4.232 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.523 11.105 -4.063 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.815 10.181 -4.802 1.00 0.00 C ATOM 1059 OH TYR A 74 5.155 9.950 -6.116 1.00 0.00 O ATOM 0 H TYR A 74 1.720 9.518 -0.877 1.00 0.00 H new ATOM 0 HA TYR A 74 4.383 8.937 -0.103 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.837 11.485 -0.672 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.534 11.507 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.611 9.178 -2.469 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.739 12.056 -2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.215 8.764 -4.813 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.341 11.648 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 74 5.912 10.521 -6.363 1.00 0.00 H new ATOM 1069 N ARG A 75 2.445 10.378 2.127 1.00 0.00 N ATOM 1070 CA ARG A 75 2.333 10.724 3.539 1.00 0.00 C ATOM 1071 C ARG A 75 1.153 10.004 4.184 1.00 0.00 C ATOM 1072 O ARG A 75 0.210 9.603 3.502 1.00 0.00 O ATOM 1073 CB ARG A 75 2.173 12.237 3.703 1.00 0.00 C ATOM 1074 CG ARG A 75 3.365 13.034 3.200 1.00 0.00 C ATOM 1075 CD ARG A 75 3.199 13.424 1.740 1.00 0.00 C ATOM 1076 NE ARG A 75 2.146 14.420 1.557 1.00 0.00 N ATOM 1077 CZ ARG A 75 2.028 15.173 0.469 1.00 0.00 C ATOM 1078 NH1 ARG A 75 2.893 15.043 -0.528 1.00 0.00 N ATOM 1079 NH2 ARG A 75 1.043 16.057 0.376 1.00 0.00 N ATOM 0 H ARG A 75 1.582 10.493 1.595 1.00 0.00 H new ATOM 0 HA ARG A 75 3.247 10.405 4.039 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.280 12.559 3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.013 12.465 4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 75 3.485 13.932 3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.274 12.445 3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.142 13.819 1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 75 2.965 12.537 1.152 1.00 0.00 H new ATOM 0 HE ARG A 75 1.464 14.544 2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 75 3.651 14.364 -0.460 1.00 0.00 H new ATOM 0 HH12 ARG A 75 2.800 15.622 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.375 16.159 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.953 16.635 -0.460 1.00 0.00 H new