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 -154:sc= 0.16 USER MOD Set 1.2: A 42 CYS SG : rot 36:sc= 0.689 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -4.71! C(o=-10!,f=-9.6!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -5.73! C(o=-9.6!,f=-12!) USER MOD Set 2.1: A 24 CYS SG : rot 153:sc= 0.272 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -1.38! C(o=-9.7!,f=-4.6!) USER MOD Set 2.3: A 27 CYS SG : rot -45:sc= -1.5! USER MOD Set 2.4: A 51 CYS SG : rot -126:sc= 0.119 USER MOD Set 2.5: A 54 CYS SG : rot -109:sc= -0.879 USER MOD Set 2.6: A 57 CYS SG : rot 151:sc= -1.21! USER MOD Single : A 18 GLN : amide:sc= -0.0603 X(o=-0.06,f=0) USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.206 F(o=-0.91,f=-0.21) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 38 HIS : no HD1:sc= -2.45 X(o=-2.5,f=-2.6!) USER MOD Single : A 40 GLN : amide:sc= -0.396 K(o=-0.4,f=-2!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -96:sc= 0.755 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.764 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.115 K(o=-0.11,f=-1.7!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.646 7.891 7.578 1.00 0.00 N ATOM 214 CA GLN A 18 7.620 6.655 8.350 1.00 0.00 C ATOM 215 C GLN A 18 6.207 6.346 8.835 1.00 0.00 C ATOM 216 O GLN A 18 5.746 6.905 9.831 1.00 0.00 O ATOM 217 CB GLN A 18 8.572 6.753 9.543 1.00 0.00 C ATOM 218 CG GLN A 18 8.418 8.039 10.340 1.00 0.00 C ATOM 219 CD GLN A 18 8.775 7.865 11.803 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.728 8.468 12.297 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.010 7.038 12.505 1.00 0.00 N ATOM 0 HA GLN A 18 7.947 5.843 7.700 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.402 5.903 10.204 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.599 6.678 9.185 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.053 8.810 9.904 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.389 8.390 10.260 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.230 6.559 12.055 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.202 6.882 13.494 1.00 0.00 H new ATOM 230 N HIS A 19 5.525 5.453 8.126 1.00 0.00 N ATOM 231 CA HIS A 19 4.164 5.070 8.485 1.00 0.00 C ATOM 232 C HIS A 19 4.170 3.961 9.533 1.00 0.00 C ATOM 233 O HIS A 19 4.600 2.840 9.262 1.00 0.00 O ATOM 234 CB HIS A 19 3.397 4.611 7.244 1.00 0.00 C ATOM 235 CG HIS A 19 3.479 5.573 6.099 1.00 0.00 C ATOM 236 ND1 HIS A 19 4.446 5.765 5.172 1.00 0.00 N flip ATOM 237 CD2 HIS A 19 2.484 6.483 5.808 1.00 0.00 C flip ATOM 238 CE1 HIS A 19 4.021 6.776 4.345 1.00 0.00 C flip ATOM 239 NE2 HIS A 19 2.835 7.191 4.750 1.00 0.00 N flip ATOM 0 H HIS A 19 5.892 4.981 7.300 1.00 0.00 H new ATOM 0 HA HIS A 19 3.667 5.943 8.908 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.785 3.644 6.924 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.350 4.462 7.508 1.00 0.00 H new ATOM 0 HD1 HIS A 19 5.326 5.254 5.101 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.562 6.598 6.359 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.568 7.168 3.500 1.00 0.00 H new ATOM 247 N VAL A 20 3.691 4.283 10.730 1.00 0.00 N ATOM 248 CA VAL A 20 3.641 3.314 11.819 1.00 0.00 C ATOM 249 C VAL A 20 2.345 2.513 11.783 1.00 0.00 C ATOM 250 O VAL A 20 1.296 3.026 11.395 1.00 0.00 O ATOM 251 CB VAL A 20 3.768 4.004 13.190 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.663 2.983 14.313 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.075 4.776 13.279 1.00 0.00 C ATOM 0 H VAL A 20 3.332 5.207 10.971 1.00 0.00 H new ATOM 0 HA VAL A 20 4.485 2.639 11.681 1.00 0.00 H new ATOM 0 HB VAL A 20 2.947 4.713 13.298 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.755 3.489 15.274 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.697 2.480 14.258 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.461 2.248 14.212 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.148 5.257 14.254 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.912 4.090 13.149 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.103 5.535 12.497 1.00 0.00 H new ATOM 263 N GLY A 21 2.424 1.250 12.191 1.00 0.00 N ATOM 264 CA GLY A 21 1.250 0.397 12.197 1.00 0.00 C ATOM 265 C GLY A 21 1.045 -0.318 10.877 1.00 0.00 C ATOM 266 O GLY A 21 0.566 -1.451 10.844 1.00 0.00 O ATOM 0 H GLY A 21 3.280 0.802 12.518 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.344 -0.340 12.995 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.369 0.998 12.421 1.00 0.00 H new ATOM 270 N PHE A 22 1.406 0.347 9.784 1.00 0.00 N ATOM 271 CA PHE A 22 1.256 -0.231 8.453 1.00 0.00 C ATOM 272 C PHE A 22 2.480 -1.062 8.080 1.00 0.00 C ATOM 273 O PHE A 22 3.608 -0.567 8.090 1.00 0.00 O ATOM 274 CB PHE A 22 1.039 0.873 7.416 1.00 0.00 C ATOM 275 CG PHE A 22 -0.040 1.846 7.793 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.363 1.595 7.467 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.268 3.013 8.474 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.359 2.489 7.813 1.00 0.00 C ATOM 279 CE2 PHE A 22 -0.724 3.911 8.823 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.039 3.648 8.491 1.00 0.00 C ATOM 0 H PHE A 22 1.804 1.286 9.794 1.00 0.00 H new ATOM 0 HA PHE A 22 0.384 -0.885 8.464 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.973 1.416 7.274 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.787 0.417 6.459 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.619 0.690 6.936 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.295 3.224 8.735 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.386 2.281 7.553 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.471 4.817 9.354 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.815 4.348 8.762 1.00 0.00 H new ATOM 290 N LYS A 23 2.251 -2.329 7.752 1.00 0.00 N ATOM 291 CA LYS A 23 3.333 -3.230 7.375 1.00 0.00 C ATOM 292 C LYS A 23 3.125 -3.769 5.963 1.00 0.00 C ATOM 293 O LYS A 23 1.997 -4.047 5.553 1.00 0.00 O ATOM 294 CB LYS A 23 3.426 -4.392 8.367 1.00 0.00 C ATOM 295 CG LYS A 23 4.461 -5.436 7.986 1.00 0.00 C ATOM 296 CD LYS A 23 4.051 -6.823 8.450 1.00 0.00 C ATOM 297 CE LYS A 23 5.247 -7.760 8.530 1.00 0.00 C ATOM 298 NZ LYS A 23 4.965 -8.948 9.383 1.00 0.00 N ATOM 0 H LYS A 23 1.324 -2.755 7.740 1.00 0.00 H new ATOM 0 HA LYS A 23 4.266 -2.666 7.396 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.667 -3.997 9.354 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.450 -4.871 8.445 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.596 -5.438 6.904 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.423 -5.174 8.426 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.575 -6.755 9.428 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.311 -7.234 7.763 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.518 -8.089 7.527 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.105 -7.220 8.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.804 -9.562 9.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.731 -8.636 10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.163 -9.478 8.986 1.00 0.00 H new ATOM 312 N CYS A 24 4.219 -3.916 5.224 1.00 0.00 N ATOM 313 CA CYS A 24 4.158 -4.422 3.858 1.00 0.00 C ATOM 314 C CYS A 24 3.758 -5.895 3.842 1.00 0.00 C ATOM 315 O CYS A 24 4.385 -6.726 4.499 1.00 0.00 O ATOM 316 CB CYS A 24 5.509 -4.241 3.163 1.00 0.00 C ATOM 317 SG CYS A 24 5.502 -4.684 1.396 1.00 0.00 S ATOM 0 H CYS A 24 5.160 -3.692 5.548 1.00 0.00 H new ATOM 0 HA CYS A 24 3.401 -3.852 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.821 -3.202 3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.254 -4.849 3.676 1.00 0.00 H new ATOM 0 HG CYS A 24 6.423 -4.008 0.775 1.00 0.00 H new ATOM 322 N ASP A 25 2.712 -6.210 3.086 1.00 0.00 N ATOM 323 CA ASP A 25 2.229 -7.582 2.982 1.00 0.00 C ATOM 324 C ASP A 25 3.041 -8.368 1.957 1.00 0.00 C ATOM 325 O ASP A 25 2.852 -9.572 1.792 1.00 0.00 O ATOM 326 CB ASP A 25 0.749 -7.596 2.597 1.00 0.00 C ATOM 327 CG ASP A 25 -0.162 -7.417 3.795 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.336 -6.263 4.242 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.703 -8.429 4.286 1.00 0.00 O ATOM 0 H ASP A 25 2.182 -5.534 2.536 1.00 0.00 H new ATOM 0 HA ASP A 25 2.348 -8.058 3.955 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.557 -6.802 1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.514 -8.539 2.103 1.00 0.00 H new ATOM 334 N ASN A 26 3.946 -7.677 1.271 1.00 0.00 N ATOM 335 CA ASN A 26 4.786 -8.310 0.261 1.00 0.00 C ATOM 336 C ASN A 26 6.059 -8.871 0.886 1.00 0.00 C ATOM 337 O ASN A 26 6.242 -10.087 0.964 1.00 0.00 O ATOM 338 CB ASN A 26 5.144 -7.306 -0.837 1.00 0.00 C ATOM 339 CG ASN A 26 5.919 -7.944 -1.974 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.176 -8.285 -1.715 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.393 -8.129 -3.072 1.00 0.00 N flip ATOM 0 H ASN A 26 4.116 -6.679 1.396 1.00 0.00 H new ATOM 0 HA ASN A 26 4.224 -9.134 -0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.230 -6.860 -1.229 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.735 -6.497 -0.407 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.424 -7.851 -3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.927 -8.560 -3.827 1.00 0.00 H new ATOM 348 N CYS A 27 6.937 -7.978 1.331 1.00 0.00 N ATOM 349 CA CYS A 27 8.193 -8.383 1.951 1.00 0.00 C ATOM 350 C CYS A 27 8.037 -8.514 3.463 1.00 0.00 C ATOM 351 O CYS A 27 8.521 -9.470 4.067 1.00 0.00 O ATOM 352 CB CYS A 27 9.295 -7.372 1.626 1.00 0.00 C ATOM 353 SG CYS A 27 8.929 -5.673 2.171 1.00 0.00 S ATOM 0 H CYS A 27 6.802 -6.969 1.274 1.00 0.00 H new ATOM 0 HA CYS A 27 8.471 -9.357 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.224 -7.700 2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.464 -7.368 0.549 1.00 0.00 H new ATOM 0 HG CYS A 27 7.707 -5.368 1.850 1.00 0.00 H new ATOM 358 N GLY A 28 7.357 -7.544 4.068 1.00 0.00 N ATOM 359 CA GLY A 28 7.149 -7.569 5.504 1.00 0.00 C ATOM 360 C GLY A 28 7.891 -6.456 6.217 1.00 0.00 C ATOM 361 O GLY A 28 8.236 -6.585 7.392 1.00 0.00 O ATOM 0 H GLY A 28 6.947 -6.742 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.083 -7.484 5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.477 -8.531 5.899 1.00 0.00 H new ATOM 365 N ILE A 29 8.138 -5.362 5.505 1.00 0.00 N ATOM 366 CA ILE A 29 8.844 -4.222 6.078 1.00 0.00 C ATOM 367 C ILE A 29 7.896 -3.332 6.874 1.00 0.00 C ATOM 368 O ILE A 29 6.904 -2.834 6.343 1.00 0.00 O ATOM 369 CB ILE A 29 9.528 -3.378 4.987 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.272 -2.198 5.615 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.503 -2.887 3.976 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.482 -1.755 4.823 1.00 0.00 C ATOM 0 H ILE A 29 7.860 -5.241 4.531 1.00 0.00 H new ATOM 0 HA ILE A 29 9.606 -4.625 6.745 1.00 0.00 H new ATOM 0 HB ILE A 29 10.252 -4.004 4.466 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.585 -1.357 5.714 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.587 -2.472 6.622 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.002 -2.292 3.211 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.014 -3.742 3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.757 -2.275 4.482 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.960 -0.915 5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.189 -2.581 4.746 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.171 -1.449 3.824 1.00 0.00 H new ATOM 384 N GLU A 30 8.210 -3.135 8.151 1.00 0.00 N ATOM 385 CA GLU A 30 7.387 -2.303 9.020 1.00 0.00 C ATOM 386 C GLU A 30 8.226 -1.681 10.133 1.00 0.00 C ATOM 387 O GLU A 30 9.063 -2.337 10.753 1.00 0.00 O ATOM 388 CB GLU A 30 6.249 -3.128 9.624 1.00 0.00 C ATOM 389 CG GLU A 30 5.648 -2.511 10.876 1.00 0.00 C ATOM 390 CD GLU A 30 4.651 -3.428 11.558 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.781 -4.661 11.406 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.742 -2.914 12.242 1.00 0.00 O ATOM 0 H GLU A 30 9.028 -3.540 8.606 1.00 0.00 H new ATOM 0 HA GLU A 30 6.964 -1.500 8.417 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.465 -3.251 8.877 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.621 -4.124 9.863 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.447 -2.266 11.575 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.155 -1.575 10.614 1.00 0.00 H new ATOM 399 N PRO A 31 7.997 -0.385 10.392 1.00 0.00 N ATOM 400 CA PRO A 31 7.003 0.405 9.660 1.00 0.00 C ATOM 401 C PRO A 31 7.419 0.667 8.216 1.00 0.00 C ATOM 402 O PRO A 31 8.593 0.537 7.866 1.00 0.00 O ATOM 403 CB PRO A 31 6.945 1.718 10.445 1.00 0.00 C ATOM 404 CG PRO A 31 8.273 1.820 11.112 1.00 0.00 C ATOM 405 CD PRO A 31 8.692 0.409 11.420 1.00 0.00 C ATOM 0 HA PRO A 31 6.045 -0.110 9.591 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.768 2.567 9.784 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.135 1.707 11.175 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.999 2.310 10.463 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.207 2.415 12.023 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.774 0.288 11.358 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.395 0.112 12.426 1.00 0.00 H new ATOM 413 N ILE A 32 6.452 1.034 7.384 1.00 0.00 N ATOM 414 CA ILE A 32 6.719 1.315 5.979 1.00 0.00 C ATOM 415 C ILE A 32 7.259 2.729 5.794 1.00 0.00 C ATOM 416 O ILE A 32 6.591 3.707 6.128 1.00 0.00 O ATOM 417 CB ILE A 32 5.452 1.145 5.119 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.943 -0.296 5.202 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.736 1.529 3.675 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.534 -0.470 4.681 1.00 0.00 C ATOM 0 H ILE A 32 5.476 1.144 7.658 1.00 0.00 H new ATOM 0 HA ILE A 32 7.470 0.596 5.651 1.00 0.00 H new ATOM 0 HB ILE A 32 4.677 1.808 5.505 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.613 -0.943 4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.981 -0.627 6.240 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.831 1.403 3.080 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.057 2.570 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.524 0.889 3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.239 -1.516 4.771 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.852 0.150 5.262 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.494 -0.170 3.634 1.00 0.00 H new ATOM 432 N GLN A 33 8.471 2.829 5.257 1.00 0.00 N ATOM 433 CA GLN A 33 9.100 4.124 5.027 1.00 0.00 C ATOM 434 C GLN A 33 8.942 4.554 3.572 1.00 0.00 C ATOM 435 O GLN A 33 8.984 3.728 2.662 1.00 0.00 O ATOM 436 CB GLN A 33 10.583 4.067 5.396 1.00 0.00 C ATOM 437 CG GLN A 33 10.835 4.019 6.894 1.00 0.00 C ATOM 438 CD GLN A 33 12.285 3.731 7.233 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.198 4.340 6.675 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.504 2.798 8.152 1.00 0.00 N ATOM 0 H GLN A 33 9.037 2.029 4.973 1.00 0.00 H new ATOM 0 HA GLN A 33 8.604 4.859 5.661 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.031 3.188 4.932 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.087 4.939 4.979 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.544 4.971 7.338 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.202 3.252 7.341 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.717 2.318 8.589 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.459 2.561 8.421 1.00 0.00 H new ATOM 449 N GLY A 34 8.759 5.854 3.361 1.00 0.00 N ATOM 450 CA GLY A 34 8.597 6.372 2.015 1.00 0.00 C ATOM 451 C GLY A 34 7.143 6.449 1.595 1.00 0.00 C ATOM 452 O GLY A 34 6.355 7.183 2.192 1.00 0.00 O ATOM 0 H GLY A 34 8.720 6.558 4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.042 7.365 1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.141 5.736 1.316 1.00 0.00 H new ATOM 456 N VAL A 35 6.785 5.692 0.563 1.00 0.00 N ATOM 457 CA VAL A 35 5.416 5.679 0.062 1.00 0.00 C ATOM 458 C VAL A 35 4.725 4.359 0.387 1.00 0.00 C ATOM 459 O VAL A 35 5.292 3.284 0.187 1.00 0.00 O ATOM 460 CB VAL A 35 5.372 5.907 -1.460 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.937 5.880 -1.964 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.047 7.222 -1.821 1.00 0.00 C ATOM 0 H VAL A 35 7.425 5.079 0.057 1.00 0.00 H new ATOM 0 HA VAL A 35 4.890 6.494 0.559 1.00 0.00 H new ATOM 0 HB VAL A 35 5.918 5.098 -1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.927 6.043 -3.042 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.491 4.911 -1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.364 6.666 -1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.007 7.367 -2.901 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.531 8.044 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.087 7.198 -1.497 1.00 0.00 H new ATOM 472 N ARG A 36 3.497 4.447 0.888 1.00 0.00 N ATOM 473 CA ARG A 36 2.729 3.260 1.241 1.00 0.00 C ATOM 474 C ARG A 36 1.652 2.979 0.197 1.00 0.00 C ATOM 475 O ARG A 36 0.553 3.531 0.261 1.00 0.00 O ATOM 476 CB ARG A 36 2.087 3.433 2.618 1.00 0.00 C ATOM 477 CG ARG A 36 1.091 2.339 2.968 1.00 0.00 C ATOM 478 CD ARG A 36 0.984 2.143 4.472 1.00 0.00 C ATOM 479 NE ARG A 36 0.542 3.357 5.153 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.734 3.698 5.292 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.689 2.921 4.802 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.056 4.819 5.925 1.00 0.00 N ATOM 0 H ARG A 36 3.013 5.329 1.058 1.00 0.00 H new ATOM 0 HA ARG A 36 3.412 2.411 1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.871 3.454 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.582 4.398 2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.112 2.594 2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.397 1.404 2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.285 1.334 4.683 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.953 1.838 4.867 1.00 0.00 H new ATOM 0 HE ARG A 36 1.252 3.977 5.543 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.445 2.058 4.316 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.668 3.186 4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.324 5.419 6.305 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.036 5.081 6.032 1.00 0.00 H new ATOM 496 N TRP A 37 1.975 2.119 -0.761 1.00 0.00 N ATOM 497 CA TRP A 37 1.035 1.765 -1.819 1.00 0.00 C ATOM 498 C TRP A 37 -0.152 0.990 -1.257 1.00 0.00 C ATOM 499 O TRP A 37 -0.082 -0.227 -1.079 1.00 0.00 O ATOM 500 CB TRP A 37 1.736 0.937 -2.897 1.00 0.00 C ATOM 501 CG TRP A 37 2.693 1.735 -3.730 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.017 1.953 -3.474 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.400 2.421 -4.952 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.564 2.734 -4.464 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.593 3.034 -5.382 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.247 2.576 -5.725 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.663 3.789 -6.550 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.317 3.326 -6.884 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.518 3.924 -7.288 1.00 0.00 C ATOM 0 H TRP A 37 2.880 1.654 -0.828 1.00 0.00 H new ATOM 0 HA TRP A 37 0.664 2.688 -2.264 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.275 0.117 -2.422 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.984 0.490 -3.548 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.555 1.568 -2.620 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.536 3.041 -4.508 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.317 2.118 -5.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.588 4.252 -6.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.431 3.453 -7.488 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.541 4.503 -8.200 1.00 0.00 H new ATOM 520 N HIS A 38 -1.240 1.701 -0.979 1.00 0.00 N ATOM 521 CA HIS A 38 -2.442 1.078 -0.437 1.00 0.00 C ATOM 522 C HIS A 38 -3.380 0.641 -1.558 1.00 0.00 C ATOM 523 O HIS A 38 -3.806 1.455 -2.378 1.00 0.00 O ATOM 524 CB HIS A 38 -3.165 2.045 0.501 1.00 0.00 C ATOM 525 CG HIS A 38 -4.648 1.844 0.542 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.257 0.893 1.333 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.646 2.480 -0.116 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.566 0.951 1.159 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.828 1.906 0.285 1.00 0.00 N ATOM 0 H HIS A 38 -1.314 2.708 -1.120 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.141 0.195 0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.763 1.930 1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.954 3.068 0.188 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.534 3.288 -0.824 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.297 0.324 1.648 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.757 2.174 -0.040 1.00 0.00 H new ATOM 537 N CYS A 39 -3.698 -0.649 -1.589 1.00 0.00 N ATOM 538 CA CYS A 39 -4.584 -1.195 -2.609 1.00 0.00 C ATOM 539 C CYS A 39 -5.897 -0.418 -2.662 1.00 0.00 C ATOM 540 O CYS A 39 -6.363 0.101 -1.648 1.00 0.00 O ATOM 541 CB CYS A 39 -4.864 -2.673 -2.333 1.00 0.00 C ATOM 542 SG CYS A 39 -5.806 -3.510 -3.650 1.00 0.00 S ATOM 0 H CYS A 39 -3.354 -1.336 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.087 -1.101 -3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.915 -3.192 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.415 -2.759 -1.396 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.448 -4.523 -3.148 1.00 0.00 H new ATOM 547 N GLN A 40 -6.487 -0.344 -3.850 1.00 0.00 N ATOM 548 CA GLN A 40 -7.745 0.369 -4.035 1.00 0.00 C ATOM 549 C GLN A 40 -8.908 -0.607 -4.181 1.00 0.00 C ATOM 550 O GLN A 40 -9.992 -0.381 -3.643 1.00 0.00 O ATOM 551 CB GLN A 40 -7.667 1.275 -5.265 1.00 0.00 C ATOM 552 CG GLN A 40 -6.416 2.138 -5.306 1.00 0.00 C ATOM 553 CD GLN A 40 -6.569 3.346 -6.210 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.680 3.708 -6.598 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.451 3.976 -6.550 1.00 0.00 N ATOM 0 H GLN A 40 -6.114 -0.769 -4.699 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.918 0.983 -3.151 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.703 0.658 -6.163 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.545 1.921 -5.287 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.177 2.472 -4.297 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.575 1.536 -5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.552 3.641 -6.205 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.491 4.795 -7.156 1.00 0.00 H new ATOM 564 N ASP A 41 -8.675 -1.691 -4.912 1.00 0.00 N ATOM 565 CA ASP A 41 -9.703 -2.702 -5.129 1.00 0.00 C ATOM 566 C ASP A 41 -10.153 -3.313 -3.805 1.00 0.00 C ATOM 567 O ASP A 41 -11.345 -3.351 -3.500 1.00 0.00 O ATOM 568 CB ASP A 41 -9.181 -3.799 -6.059 1.00 0.00 C ATOM 569 CG ASP A 41 -9.450 -3.495 -7.520 1.00 0.00 C ATOM 570 OD1 ASP A 41 -8.863 -2.525 -8.041 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.249 -4.228 -8.142 1.00 0.00 O ATOM 0 H ASP A 41 -7.783 -1.892 -5.364 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.561 -2.218 -5.596 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.108 -3.920 -5.907 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.649 -4.748 -5.796 1.00 0.00 H new ATOM 576 N CYS A 42 -9.191 -3.789 -3.022 1.00 0.00 N ATOM 577 CA CYS A 42 -9.487 -4.399 -1.732 1.00 0.00 C ATOM 578 C CYS A 42 -10.426 -3.516 -0.915 1.00 0.00 C ATOM 579 O CYS A 42 -10.447 -2.293 -1.056 1.00 0.00 O ATOM 580 CB CYS A 42 -8.194 -4.645 -0.952 1.00 0.00 C ATOM 581 SG CYS A 42 -7.249 -6.097 -1.516 1.00 0.00 S ATOM 0 H CYS A 42 -8.199 -3.764 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.981 -5.353 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.562 -3.761 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.437 -4.771 0.103 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.356 -6.210 -2.807 1.00 0.00 H new ATOM 586 N PRO A 43 -11.222 -4.149 -0.041 1.00 0.00 N ATOM 587 CA PRO A 43 -12.178 -3.441 0.816 1.00 0.00 C ATOM 588 C PRO A 43 -11.487 -2.614 1.894 1.00 0.00 C ATOM 589 O PRO A 43 -10.282 -2.725 2.119 1.00 0.00 O ATOM 590 CB PRO A 43 -12.992 -4.572 1.449 1.00 0.00 C ATOM 591 CG PRO A 43 -12.086 -5.754 1.421 1.00 0.00 C ATOM 592 CD PRO A 43 -11.250 -5.605 0.179 1.00 0.00 C ATOM 0 HA PRO A 43 -12.780 -2.728 0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.288 -4.324 2.468 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.908 -4.762 0.889 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.459 -5.786 2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.656 -6.683 1.399 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.248 -6.010 0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.691 -6.131 -0.668 1.00 0.00 H new ATOM 600 N PRO A 44 -12.267 -1.764 2.579 1.00 0.00 N ATOM 601 CA PRO A 44 -11.751 -0.902 3.647 1.00 0.00 C ATOM 602 C PRO A 44 -11.353 -1.692 4.889 1.00 0.00 C ATOM 603 O PRO A 44 -10.698 -1.164 5.787 1.00 0.00 O ATOM 604 CB PRO A 44 -12.930 0.024 3.956 1.00 0.00 C ATOM 605 CG PRO A 44 -14.136 -0.748 3.544 1.00 0.00 C ATOM 606 CD PRO A 44 -13.712 -1.579 2.364 1.00 0.00 C ATOM 0 HA PRO A 44 -10.846 -0.375 3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -12.966 0.279 5.015 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.852 0.961 3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.492 -1.379 4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.955 -0.080 3.277 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.239 -2.533 2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.916 -1.072 1.421 1.00 0.00 H new ATOM 614 N GLU A 45 -11.754 -2.959 4.932 1.00 0.00 N ATOM 615 CA GLU A 45 -11.439 -3.820 6.065 1.00 0.00 C ATOM 616 C GLU A 45 -10.210 -4.677 5.773 1.00 0.00 C ATOM 617 O GLU A 45 -9.374 -4.901 6.647 1.00 0.00 O ATOM 618 CB GLU A 45 -12.632 -4.718 6.400 1.00 0.00 C ATOM 619 CG GLU A 45 -13.861 -3.951 6.859 1.00 0.00 C ATOM 620 CD GLU A 45 -14.945 -4.860 7.404 1.00 0.00 C ATOM 621 OE1 GLU A 45 -15.091 -5.987 6.888 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.648 -4.443 8.349 1.00 0.00 O ATOM 0 H GLU A 45 -12.297 -3.411 4.196 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.221 -3.183 6.922 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.890 -5.308 5.521 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.340 -5.420 7.181 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.572 -3.235 7.628 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.260 -3.377 6.023 1.00 0.00 H new ATOM 629 N MET A 46 -10.109 -5.153 4.536 1.00 0.00 N ATOM 630 CA MET A 46 -8.983 -5.984 4.127 1.00 0.00 C ATOM 631 C MET A 46 -7.995 -5.184 3.284 1.00 0.00 C ATOM 632 O MET A 46 -7.346 -5.727 2.389 1.00 0.00 O ATOM 633 CB MET A 46 -9.478 -7.199 3.339 1.00 0.00 C ATOM 634 CG MET A 46 -8.420 -8.274 3.153 1.00 0.00 C ATOM 635 SD MET A 46 -8.426 -9.491 4.484 1.00 0.00 S ATOM 636 CE MET A 46 -7.015 -10.496 4.030 1.00 0.00 C ATOM 0 H MET A 46 -10.793 -4.977 3.800 1.00 0.00 H new ATOM 0 HA MET A 46 -8.471 -6.327 5.026 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.336 -7.631 3.854 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.826 -6.870 2.360 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.585 -8.780 2.202 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.437 -7.806 3.098 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.888 -11.295 4.760 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.179 -10.929 3.043 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.118 -9.877 4.010 1.00 0.00 H new ATOM 646 N SER A 47 -7.885 -3.892 3.575 1.00 0.00 N ATOM 647 CA SER A 47 -6.979 -3.017 2.841 1.00 0.00 C ATOM 648 C SER A 47 -5.532 -3.472 3.006 1.00 0.00 C ATOM 649 O SER A 47 -5.090 -3.787 4.112 1.00 0.00 O ATOM 650 CB SER A 47 -7.130 -1.573 3.321 1.00 0.00 C ATOM 651 OG SER A 47 -6.996 -1.487 4.730 1.00 0.00 O ATOM 0 H SER A 47 -8.412 -3.428 4.314 1.00 0.00 H new ATOM 0 HA SER A 47 -7.240 -3.069 1.784 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.377 -0.947 2.842 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.104 -1.187 3.021 1.00 0.00 H new ATOM 0 HG SER A 47 -7.095 -0.554 5.012 1.00 0.00 H new ATOM 657 N LEU A 48 -4.799 -3.504 1.899 1.00 0.00 N ATOM 658 CA LEU A 48 -3.401 -3.920 1.919 1.00 0.00 C ATOM 659 C LEU A 48 -2.472 -2.717 1.785 1.00 0.00 C ATOM 660 O LEU A 48 -2.904 -1.626 1.410 1.00 0.00 O ATOM 661 CB LEU A 48 -3.128 -4.917 0.792 1.00 0.00 C ATOM 662 CG LEU A 48 -3.662 -6.334 1.006 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.353 -7.208 -0.200 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.073 -6.940 2.271 1.00 0.00 C ATOM 0 H LEU A 48 -5.149 -3.247 0.976 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.206 -4.402 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.560 -4.522 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.050 -4.976 0.639 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.744 -6.281 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.740 -8.213 -0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.823 -6.783 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.274 -7.255 -0.348 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.464 -7.948 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.987 -6.981 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.345 -6.326 3.129 1.00 0.00 H new ATOM 676 N ASP A 49 -1.196 -2.924 2.090 1.00 0.00 N ATOM 677 CA ASP A 49 -0.206 -1.857 2.000 1.00 0.00 C ATOM 678 C ASP A 49 1.124 -2.393 1.481 1.00 0.00 C ATOM 679 O ASP A 49 1.688 -3.334 2.041 1.00 0.00 O ATOM 680 CB ASP A 49 -0.006 -1.201 3.367 1.00 0.00 C ATOM 681 CG ASP A 49 -1.319 -0.928 4.076 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.039 0.000 3.653 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.626 -1.643 5.053 1.00 0.00 O ATOM 0 H ASP A 49 -0.823 -3.821 2.402 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.576 -1.110 1.298 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.612 -1.847 3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.537 -0.264 3.241 1.00 0.00 H new ATOM 688 N PHE A 50 1.620 -1.790 0.406 1.00 0.00 N ATOM 689 CA PHE A 50 2.883 -2.208 -0.191 1.00 0.00 C ATOM 690 C PHE A 50 3.892 -1.063 -0.187 1.00 0.00 C ATOM 691 O PHE A 50 3.562 0.072 -0.532 1.00 0.00 O ATOM 692 CB PHE A 50 2.658 -2.699 -1.623 1.00 0.00 C ATOM 693 CG PHE A 50 1.594 -3.753 -1.734 1.00 0.00 C ATOM 694 CD1 PHE A 50 0.268 -3.401 -1.925 1.00 0.00 C ATOM 695 CD2 PHE A 50 1.920 -5.097 -1.648 1.00 0.00 C ATOM 696 CE1 PHE A 50 -0.714 -4.369 -2.028 1.00 0.00 C ATOM 697 CE2 PHE A 50 0.944 -6.069 -1.751 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.375 -5.705 -1.940 1.00 0.00 C ATOM 0 H PHE A 50 1.167 -1.010 -0.070 1.00 0.00 H new ATOM 0 HA PHE A 50 3.285 -3.026 0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.385 -1.851 -2.251 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.595 -3.097 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -0.002 -2.358 -1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 50 2.949 -5.388 -1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.744 -4.081 -2.177 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.212 -7.113 -1.684 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.140 -6.464 -2.019 1.00 0.00 H new ATOM 708 N CYS A 51 5.124 -1.369 0.206 1.00 0.00 N ATOM 709 CA CYS A 51 6.182 -0.368 0.257 1.00 0.00 C ATOM 710 C CYS A 51 6.675 -0.025 -1.146 1.00 0.00 C ATOM 711 O CYS A 51 6.627 -0.857 -2.052 1.00 0.00 O ATOM 712 CB CYS A 51 7.348 -0.870 1.110 1.00 0.00 C ATOM 713 SG CYS A 51 8.206 -2.320 0.417 1.00 0.00 S ATOM 0 H CYS A 51 5.414 -2.304 0.494 1.00 0.00 H new ATOM 0 HA CYS A 51 5.772 0.535 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.068 -0.061 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.976 -1.122 2.103 1.00 0.00 H new ATOM 0 HG CYS A 51 8.241 -3.269 1.305 1.00 0.00 H new ATOM 718 N ASP A 52 7.148 1.204 -1.317 1.00 0.00 N ATOM 719 CA ASP A 52 7.651 1.657 -2.609 1.00 0.00 C ATOM 720 C ASP A 52 8.448 0.554 -3.299 1.00 0.00 C ATOM 721 O ASP A 52 8.437 0.440 -4.524 1.00 0.00 O ATOM 722 CB ASP A 52 8.524 2.900 -2.432 1.00 0.00 C ATOM 723 CG ASP A 52 9.549 3.049 -3.539 1.00 0.00 C ATOM 724 OD1 ASP A 52 10.668 2.515 -3.389 1.00 0.00 O ATOM 725 OD2 ASP A 52 9.233 3.700 -4.557 1.00 0.00 O ATOM 0 H ASP A 52 7.194 1.905 -0.577 1.00 0.00 H new ATOM 0 HA ASP A 52 6.796 1.909 -3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.889 3.786 -2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.036 2.847 -1.471 1.00 0.00 H new ATOM 730 N SER A 53 9.140 -0.255 -2.503 1.00 0.00 N ATOM 731 CA SER A 53 9.947 -1.346 -3.037 1.00 0.00 C ATOM 732 C SER A 53 9.063 -2.414 -3.674 1.00 0.00 C ATOM 733 O SER A 53 9.325 -2.871 -4.787 1.00 0.00 O ATOM 734 CB SER A 53 10.800 -1.968 -1.929 1.00 0.00 C ATOM 735 OG SER A 53 11.960 -2.582 -2.463 1.00 0.00 O ATOM 0 H SER A 53 9.158 -0.176 -1.486 1.00 0.00 H new ATOM 0 HA SER A 53 10.604 -0.937 -3.805 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.089 -1.199 -1.213 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.212 -2.706 -1.384 1.00 0.00 H new ATOM 0 HG SER A 53 12.489 -2.970 -1.735 1.00 0.00 H new ATOM 741 N CYS A 54 8.014 -2.808 -2.960 1.00 0.00 N ATOM 742 CA CYS A 54 7.090 -3.822 -3.452 1.00 0.00 C ATOM 743 C CYS A 54 5.893 -3.177 -4.145 1.00 0.00 C ATOM 744 O CYS A 54 4.824 -3.779 -4.248 1.00 0.00 O ATOM 745 CB CYS A 54 6.611 -4.708 -2.301 1.00 0.00 C ATOM 746 SG CYS A 54 7.956 -5.495 -1.358 1.00 0.00 S ATOM 0 H CYS A 54 7.783 -2.440 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 54 7.620 -4.438 -4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.008 -4.107 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.960 -5.485 -2.702 1.00 0.00 H new ATOM 0 HG CYS A 54 7.970 -6.771 -1.604 1.00 0.00 H new ATOM 751 N SER A 55 6.080 -1.949 -4.617 1.00 0.00 N ATOM 752 CA SER A 55 5.016 -1.220 -5.297 1.00 0.00 C ATOM 753 C SER A 55 4.754 -1.806 -6.681 1.00 0.00 C ATOM 754 O SER A 55 3.608 -1.901 -7.121 1.00 0.00 O ATOM 755 CB SER A 55 5.379 0.261 -5.418 1.00 0.00 C ATOM 756 OG SER A 55 6.357 0.465 -6.423 1.00 0.00 O ATOM 0 H SER A 55 6.959 -1.438 -4.541 1.00 0.00 H new ATOM 0 HA SER A 55 4.107 -1.316 -4.703 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.486 0.840 -5.652 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.754 0.626 -4.462 1.00 0.00 H new ATOM 0 HG SER A 55 7.246 0.501 -6.012 1.00 0.00 H new ATOM 762 N ASP A 56 5.824 -2.199 -7.362 1.00 0.00 N ATOM 763 CA ASP A 56 5.712 -2.777 -8.696 1.00 0.00 C ATOM 764 C ASP A 56 5.629 -4.298 -8.624 1.00 0.00 C ATOM 765 O ASP A 56 5.818 -4.989 -9.626 1.00 0.00 O ATOM 766 CB ASP A 56 6.905 -2.360 -9.558 1.00 0.00 C ATOM 767 CG ASP A 56 6.845 -0.899 -9.960 1.00 0.00 C ATOM 768 OD1 ASP A 56 5.730 -0.399 -10.214 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.915 -0.256 -10.022 1.00 0.00 O ATOM 0 H ASP A 56 6.780 -2.128 -7.012 1.00 0.00 H new ATOM 0 HA ASP A 56 4.795 -2.402 -9.151 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.829 -2.545 -9.010 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.937 -2.980 -10.454 1.00 0.00 H new ATOM 774 N CYS A 57 5.345 -4.814 -7.433 1.00 0.00 N ATOM 775 CA CYS A 57 5.239 -6.254 -7.229 1.00 0.00 C ATOM 776 C CYS A 57 3.808 -6.732 -7.460 1.00 0.00 C ATOM 777 O CYS A 57 2.872 -5.932 -7.490 1.00 0.00 O ATOM 778 CB CYS A 57 5.691 -6.626 -5.816 1.00 0.00 C ATOM 779 SG CYS A 57 6.424 -8.273 -5.685 1.00 0.00 S ATOM 0 H CYS A 57 5.184 -4.256 -6.594 1.00 0.00 H new ATOM 0 HA CYS A 57 5.889 -6.747 -7.952 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.417 -5.889 -5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.834 -6.567 -5.145 1.00 0.00 H new ATOM 0 HG CYS A 57 7.290 -8.287 -4.716 1.00 0.00 H new ATOM 785 N LEU A 58 3.646 -8.040 -7.624 1.00 0.00 N ATOM 786 CA LEU A 58 2.330 -8.625 -7.854 1.00 0.00 C ATOM 787 C LEU A 58 1.985 -9.635 -6.765 1.00 0.00 C ATOM 788 O LEU A 58 2.562 -10.721 -6.705 1.00 0.00 O ATOM 789 CB LEU A 58 2.283 -9.301 -9.226 1.00 0.00 C ATOM 790 CG LEU A 58 0.926 -9.294 -9.931 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.507 -7.872 -10.269 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.975 -10.151 -11.188 1.00 0.00 C ATOM 0 H LEU A 58 4.410 -8.716 -7.602 1.00 0.00 H new ATOM 0 HA LEU A 58 1.593 -7.822 -7.826 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.010 -8.812 -9.875 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.605 -10.336 -9.110 1.00 0.00 H new ATOM 0 HG LEU A 58 0.184 -9.718 -9.254 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.461 -7.887 -10.770 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.432 -7.287 -9.352 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.249 -7.421 -10.927 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.001 -10.135 -11.677 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.730 -9.756 -11.868 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.229 -11.176 -10.920 1.00 0.00 H new ATOM 804 N HIS A 59 1.039 -9.271 -5.905 1.00 0.00 N ATOM 805 CA HIS A 59 0.614 -10.147 -4.819 1.00 0.00 C ATOM 806 C HIS A 59 -0.875 -10.461 -4.924 1.00 0.00 C ATOM 807 O HIS A 59 -1.700 -9.559 -5.070 1.00 0.00 O ATOM 808 CB HIS A 59 0.917 -9.500 -3.467 1.00 0.00 C ATOM 809 CG HIS A 59 1.074 -10.488 -2.352 1.00 0.00 C ATOM 810 ND1 HIS A 59 2.138 -11.362 -2.265 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.295 -10.737 -1.273 1.00 0.00 C ATOM 812 CE1 HIS A 59 2.005 -12.106 -1.182 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.896 -11.747 -0.562 1.00 0.00 N ATOM 0 H HIS A 59 0.552 -8.375 -5.939 1.00 0.00 H new ATOM 0 HA HIS A 59 1.170 -11.081 -4.900 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.831 -8.912 -3.552 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.114 -8.807 -3.217 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.627 -10.235 -1.019 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.688 -12.878 -0.858 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.543 -12.154 0.304 1.00 0.00 H new ATOM 821 N GLU A 60 -1.211 -11.745 -4.851 1.00 0.00 N ATOM 822 CA GLU A 60 -2.601 -12.176 -4.940 1.00 0.00 C ATOM 823 C GLU A 60 -2.985 -13.027 -3.732 1.00 0.00 C ATOM 824 O GLU A 60 -2.345 -14.038 -3.442 1.00 0.00 O ATOM 825 CB GLU A 60 -2.831 -12.967 -6.229 1.00 0.00 C ATOM 826 CG GLU A 60 -2.748 -12.119 -7.487 1.00 0.00 C ATOM 827 CD GLU A 60 -3.633 -12.640 -8.602 1.00 0.00 C ATOM 828 OE1 GLU A 60 -4.866 -12.682 -8.411 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.092 -13.007 -9.666 1.00 0.00 O ATOM 0 H GLU A 60 -0.540 -12.504 -4.731 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.231 -11.286 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.093 -13.767 -6.291 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.812 -13.441 -6.184 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.035 -11.095 -7.249 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.715 -12.089 -7.833 1.00 0.00 H new ATOM 836 N THR A 61 -4.035 -12.610 -3.032 1.00 0.00 N ATOM 837 CA THR A 61 -4.504 -13.332 -1.855 1.00 0.00 C ATOM 838 C THR A 61 -5.989 -13.656 -1.965 1.00 0.00 C ATOM 839 O THR A 61 -6.615 -13.404 -2.995 1.00 0.00 O ATOM 840 CB THR A 61 -4.260 -12.523 -0.567 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.064 -11.338 -0.572 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.793 -12.146 -0.434 1.00 0.00 C ATOM 0 H THR A 61 -4.577 -11.776 -3.259 1.00 0.00 H new ATOM 0 HA THR A 61 -3.935 -14.261 -1.805 1.00 0.00 H new ATOM 0 HB THR A 61 -4.537 -13.145 0.284 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.904 -10.831 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.646 -11.575 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.186 -13.051 -0.400 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.494 -11.541 -1.290 1.00 0.00 H new ATOM 850 N ASP A 62 -6.548 -14.215 -0.898 1.00 0.00 N ATOM 851 CA ASP A 62 -7.962 -14.572 -0.874 1.00 0.00 C ATOM 852 C ASP A 62 -8.803 -13.508 -1.571 1.00 0.00 C ATOM 853 O ASP A 62 -9.622 -13.819 -2.437 1.00 0.00 O ATOM 854 CB ASP A 62 -8.440 -14.754 0.568 1.00 0.00 C ATOM 855 CG ASP A 62 -7.788 -15.942 1.248 1.00 0.00 C ATOM 856 OD1 ASP A 62 -8.316 -17.066 1.115 1.00 0.00 O ATOM 857 OD2 ASP A 62 -6.749 -15.747 1.913 1.00 0.00 O ATOM 0 H ASP A 62 -6.044 -14.431 -0.038 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.083 -15.513 -1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.223 -13.850 1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.522 -14.884 0.575 1.00 0.00 H new ATOM 862 N ILE A 63 -8.596 -12.253 -1.188 1.00 0.00 N ATOM 863 CA ILE A 63 -9.336 -11.143 -1.776 1.00 0.00 C ATOM 864 C ILE A 63 -8.474 -10.374 -2.772 1.00 0.00 C ATOM 865 O ILE A 63 -8.849 -10.202 -3.932 1.00 0.00 O ATOM 866 CB ILE A 63 -9.845 -10.170 -0.696 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.659 -10.923 0.357 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.679 -9.066 -1.328 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.172 -10.038 1.472 1.00 0.00 C ATOM 0 H ILE A 63 -7.922 -11.979 -0.473 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.191 -11.575 -2.296 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.985 -9.713 -0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.505 -11.409 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.041 -11.712 0.786 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.031 -8.387 -0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.070 -8.514 -2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.534 -9.505 -1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.740 -10.639 2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.330 -9.572 1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.816 -9.264 1.055 1.00 0.00 H new ATOM 881 N HIS A 64 -7.315 -9.914 -2.311 1.00 0.00 N ATOM 882 CA HIS A 64 -6.397 -9.166 -3.162 1.00 0.00 C ATOM 883 C HIS A 64 -6.041 -9.964 -4.412 1.00 0.00 C ATOM 884 O HIS A 64 -6.009 -11.195 -4.388 1.00 0.00 O ATOM 885 CB HIS A 64 -5.125 -8.812 -2.390 1.00 0.00 C ATOM 886 CG HIS A 64 -4.184 -7.933 -3.155 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.855 -8.045 -3.381 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.584 -6.778 -3.792 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.479 -6.967 -4.145 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.541 -6.218 -4.379 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.990 -10.046 -1.353 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.895 -8.246 -3.469 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.401 -8.313 -1.461 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.608 -9.732 -2.116 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.245 -8.791 -3.046 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.592 -6.391 -3.809 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.478 -6.765 -4.497 1.00 0.00 H new ATOM 898 N LYS A 65 -5.776 -9.256 -5.505 1.00 0.00 N ATOM 899 CA LYS A 65 -5.423 -9.897 -6.766 1.00 0.00 C ATOM 900 C LYS A 65 -4.477 -9.018 -7.577 1.00 0.00 C ATOM 901 O LYS A 65 -4.106 -7.927 -7.145 1.00 0.00 O ATOM 902 CB LYS A 65 -6.683 -10.196 -7.581 1.00 0.00 C ATOM 903 CG LYS A 65 -7.702 -11.042 -6.836 1.00 0.00 C ATOM 904 CD LYS A 65 -7.236 -12.482 -6.697 1.00 0.00 C ATOM 905 CE LYS A 65 -8.259 -13.330 -5.957 1.00 0.00 C ATOM 906 NZ LYS A 65 -9.240 -13.953 -6.888 1.00 0.00 N ATOM 0 H LYS A 65 -5.799 -8.237 -5.543 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.915 -10.834 -6.538 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.149 -9.255 -7.873 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.398 -10.710 -8.499 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.875 -10.618 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.654 -11.016 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.058 -12.905 -7.686 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.286 -12.508 -6.163 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.746 -14.110 -5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.788 -12.711 -5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.920 -14.523 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.748 -13.208 -7.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.738 -14.564 -7.563 1.00 0.00 H new ATOM 920 N GLU A 66 -4.092 -9.500 -8.755 1.00 0.00 N ATOM 921 CA GLU A 66 -3.190 -8.755 -9.626 1.00 0.00 C ATOM 922 C GLU A 66 -3.909 -7.575 -10.273 1.00 0.00 C ATOM 923 O GLU A 66 -3.389 -6.460 -10.306 1.00 0.00 O ATOM 924 CB GLU A 66 -2.617 -9.673 -10.708 1.00 0.00 C ATOM 925 CG GLU A 66 -3.680 -10.342 -11.564 1.00 0.00 C ATOM 926 CD GLU A 66 -3.154 -11.557 -12.303 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.092 -11.444 -12.950 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.804 -12.621 -12.234 1.00 0.00 O ATOM 0 H GLU A 66 -4.390 -10.402 -9.128 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.373 -8.370 -9.016 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.956 -9.093 -11.352 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.007 -10.442 -10.234 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.516 -10.640 -10.931 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.067 -9.622 -12.285 1.00 0.00 H new ATOM 935 N ASP A 67 -5.107 -7.830 -10.787 1.00 0.00 N ATOM 936 CA ASP A 67 -5.899 -6.790 -11.434 1.00 0.00 C ATOM 937 C ASP A 67 -6.062 -5.582 -10.516 1.00 0.00 C ATOM 938 O ASP A 67 -6.036 -4.437 -10.969 1.00 0.00 O ATOM 939 CB ASP A 67 -7.273 -7.335 -11.828 1.00 0.00 C ATOM 940 CG ASP A 67 -7.242 -8.080 -13.148 1.00 0.00 C ATOM 941 OD1 ASP A 67 -6.293 -8.861 -13.367 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.168 -7.882 -13.963 1.00 0.00 O ATOM 0 H ASP A 67 -5.551 -8.748 -10.768 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.371 -6.473 -12.334 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.634 -8.002 -11.046 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.982 -6.510 -11.896 1.00 0.00 H new ATOM 947 N HIS A 68 -6.231 -5.845 -9.224 1.00 0.00 N ATOM 948 CA HIS A 68 -6.398 -4.780 -8.242 1.00 0.00 C ATOM 949 C HIS A 68 -5.412 -3.644 -8.499 1.00 0.00 C ATOM 950 O HIS A 68 -4.392 -3.835 -9.160 1.00 0.00 O ATOM 951 CB HIS A 68 -6.208 -5.326 -6.827 1.00 0.00 C ATOM 952 CG HIS A 68 -7.363 -6.149 -6.343 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.790 -6.147 -5.032 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.181 -7.001 -7.003 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.821 -6.964 -4.906 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.079 -7.494 -6.088 1.00 0.00 N ATOM 0 H HIS A 68 -6.256 -6.787 -8.833 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.410 -4.387 -8.338 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.303 -5.933 -6.799 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.054 -4.492 -6.142 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.136 -7.248 -8.054 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.361 -7.164 -3.992 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.824 -8.161 -6.289 1.00 0.00 H new ATOM 964 N GLN A 69 -5.724 -2.465 -7.971 1.00 0.00 N ATOM 965 CA GLN A 69 -4.864 -1.300 -8.145 1.00 0.00 C ATOM 966 C GLN A 69 -4.224 -0.894 -6.821 1.00 0.00 C ATOM 967 O GLN A 69 -4.642 -1.344 -5.753 1.00 0.00 O ATOM 968 CB GLN A 69 -5.666 -0.130 -8.717 1.00 0.00 C ATOM 969 CG GLN A 69 -5.675 -0.084 -10.237 1.00 0.00 C ATOM 970 CD GLN A 69 -6.753 -0.962 -10.840 1.00 0.00 C ATOM 971 OE1 GLN A 69 -7.814 -1.159 -10.247 1.00 0.00 O ATOM 972 NE2 GLN A 69 -6.487 -1.496 -12.027 1.00 0.00 N ATOM 0 H GLN A 69 -6.565 -2.291 -7.420 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.071 -1.565 -8.845 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.693 -0.194 -8.358 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.253 0.804 -8.336 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.824 0.945 -10.565 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -4.702 -0.400 -10.612 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -5.595 -1.306 -12.483 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -7.175 -2.096 -12.482 1.00 0.00 H new ATOM 981 N LEU A 70 -3.208 -0.042 -6.899 1.00 0.00 N ATOM 982 CA LEU A 70 -2.508 0.425 -5.707 1.00 0.00 C ATOM 983 C LEU A 70 -2.436 1.948 -5.680 1.00 0.00 C ATOM 984 O LEU A 70 -2.263 2.589 -6.716 1.00 0.00 O ATOM 985 CB LEU A 70 -1.098 -0.165 -5.654 1.00 0.00 C ATOM 986 CG LEU A 70 -1.005 -1.689 -5.734 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.449 -2.134 -5.773 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.729 -2.330 -4.559 1.00 0.00 C ATOM 0 H LEU A 70 -2.850 0.340 -7.775 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.067 0.090 -4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.518 0.258 -6.474 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.624 0.160 -4.728 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.488 -2.015 -6.655 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.495 -3.222 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.938 -1.704 -6.647 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.957 -1.796 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.652 -3.415 -4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.275 -1.996 -3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.779 -2.038 -4.576 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.567 2.521 -4.487 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.514 3.969 -4.326 1.00 0.00 C ATOM 1002 C GLU A 71 -1.248 4.389 -3.584 1.00 0.00 C ATOM 1003 O GLU A 71 -1.030 4.033 -2.426 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.749 4.466 -3.571 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.724 5.956 -3.276 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.100 6.514 -2.971 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.938 6.564 -3.895 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.340 6.900 -1.808 1.00 0.00 O ATOM 0 H GLU A 71 -2.710 2.005 -3.619 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.498 4.418 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.639 4.235 -4.156 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.834 3.920 -2.632 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.064 6.144 -2.429 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.303 6.485 -4.131 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.392 5.163 -4.267 1.00 0.00 N ATOM 1016 CA PRO A 72 0.867 5.648 -3.694 1.00 0.00 C ATOM 1017 C PRO A 72 0.644 6.689 -2.602 1.00 0.00 C ATOM 1018 O PRO A 72 0.315 7.841 -2.887 1.00 0.00 O ATOM 1019 CB PRO A 72 1.584 6.276 -4.892 1.00 0.00 C ATOM 1020 CG PRO A 72 0.491 6.658 -5.830 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.587 5.626 -5.652 1.00 0.00 C ATOM 0 HA PRO A 72 1.431 4.848 -3.214 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.170 7.145 -4.592 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.274 5.571 -5.355 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.116 7.657 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.849 6.675 -6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.579 6.053 -5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.484 4.810 -6.367 1.00 0.00 H new ATOM 1029 N ILE A 73 0.824 6.276 -1.352 1.00 0.00 N ATOM 1030 CA ILE A 73 0.644 7.174 -0.218 1.00 0.00 C ATOM 1031 C ILE A 73 1.980 7.735 0.257 1.00 0.00 C ATOM 1032 O ILE A 73 2.715 7.076 0.994 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.049 6.463 0.959 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.437 5.973 0.541 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.149 7.395 2.157 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.103 5.090 1.574 1.00 0.00 C ATOM 0 H ILE A 73 1.094 5.326 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 73 0.011 7.992 -0.561 1.00 0.00 H new ATOM 0 HB ILE A 73 0.550 5.599 1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.075 6.835 0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.352 5.422 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.641 6.878 2.980 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.851 7.699 2.466 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.729 8.277 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -3.083 4.780 1.210 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.486 4.209 1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.220 5.644 2.505 1.00 0.00 H new ATOM 1048 N TYR A 74 2.287 8.955 -0.167 1.00 0.00 N ATOM 1049 CA TYR A 74 3.536 9.605 0.214 1.00 0.00 C ATOM 1050 C TYR A 74 3.558 9.907 1.710 1.00 0.00 C ATOM 1051 O TYR A 74 4.564 9.685 2.384 1.00 0.00 O ATOM 1052 CB TYR A 74 3.726 10.898 -0.581 1.00 0.00 C ATOM 1053 CG TYR A 74 4.097 10.670 -2.028 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.395 9.760 -2.810 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.149 11.362 -2.614 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.731 9.548 -4.134 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.491 11.157 -3.937 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.779 10.249 -4.692 1.00 0.00 C ATOM 1059 OH TYR A 74 5.118 10.041 -6.010 1.00 0.00 O ATOM 0 H TYR A 74 1.689 9.514 -0.775 1.00 0.00 H new ATOM 0 HA TYR A 74 4.355 8.923 -0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.805 11.480 -0.538 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.503 11.496 -0.105 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.573 9.210 -2.376 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.710 12.073 -2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.176 8.837 -4.728 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.311 11.705 -4.377 1.00 0.00 H new ATOM 0 HH TYR A 74 5.877 10.614 -6.247 1.00 0.00 H new ATOM 1069 N ARG A 75 2.440 10.413 2.222 1.00 0.00 N ATOM 1070 CA ARG A 75 2.331 10.746 3.637 1.00 0.00 C ATOM 1071 C ARG A 75 1.079 10.121 4.246 1.00 0.00 C ATOM 1072 O ARG A 75 0.046 10.005 3.586 1.00 0.00 O ATOM 1073 CB ARG A 75 2.299 12.264 3.825 1.00 0.00 C ATOM 1074 CG ARG A 75 1.173 12.948 3.068 1.00 0.00 C ATOM 1075 CD ARG A 75 0.750 14.241 3.747 1.00 0.00 C ATOM 1076 NE ARG A 75 -0.512 14.750 3.218 1.00 0.00 N ATOM 1077 CZ ARG A 75 -0.997 15.954 3.504 1.00 0.00 C ATOM 1078 NH1 ARG A 75 -0.328 16.767 4.310 1.00 0.00 N ATOM 1079 NH2 ARG A 75 -2.152 16.346 2.983 1.00 0.00 N ATOM 0 H ARG A 75 1.598 10.601 1.678 1.00 0.00 H new ATOM 0 HA ARG A 75 3.205 10.342 4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 75 2.200 12.488 4.887 1.00 0.00 H new ATOM 0 HB3 ARG A 75 3.251 12.682 3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 75 1.495 13.160 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 75 0.318 12.275 2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 75 0.652 14.072 4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 75 1.528 14.992 3.613 1.00 0.00 H new ATOM 0 HE ARG A 75 -1.051 14.149 2.595 1.00 0.00 H new ATOM 0 HH11 ARG A 75 0.561 16.469 4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -0.702 17.691 4.528 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -2.669 15.723 2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -2.523 17.270 3.203 1.00 0.00 H new