USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 294 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 44 MET CE :methyl -148:sc= -5.59! (180deg=-6.99!) USER MOD Set 1.2: A 53 THR OG1 : rot -100:sc= -0.658 USER MOD Set 2.1: A 21 CYS SG : rot 142:sc= 1.05 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0425 K(o=2.3,f=1.7) USER MOD Set 2.3: A 40 CYS SG : rot -40:sc= 0.355 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= 0.824 USER MOD Set 3.1: A 32 CYS SG : rot 145:sc= -1.37 USER MOD Set 3.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 48 HIS : no HD1:sc= -5.98! C(o=-7.9!,f=-6.7!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -0.547 X(o=-7.9,f=-7.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -148:sc= 0 (180deg=-0.268) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 36 GLN : amide:sc= -1.44 K(o=-1.4,f=-0.052) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.253 USER MOD Single : A 46 GLN : amide:sc= -0.429 X(o=-0.43,f=-0.71) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.363 X(o=-0.36,f=-0.29) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.115 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.850 9.654 -2.177 1.00 0.00 N ATOM 275 CA LYS A 20 1.564 9.831 -1.513 1.00 0.00 C ATOM 276 C LYS A 20 0.412 9.560 -2.476 1.00 0.00 C ATOM 277 O LYS A 20 0.599 9.543 -3.693 1.00 0.00 O ATOM 278 CB LYS A 20 1.448 11.249 -0.950 1.00 0.00 C ATOM 279 CG LYS A 20 2.389 11.521 0.211 1.00 0.00 C ATOM 280 CD LYS A 20 2.823 12.977 0.248 1.00 0.00 C ATOM 281 CE LYS A 20 3.689 13.330 -0.952 1.00 0.00 C ATOM 282 NZ LYS A 20 4.591 14.480 -0.665 1.00 0.00 N ATOM 0 HA LYS A 20 1.506 9.115 -0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.651 11.965 -1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.422 11.418 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.896 11.264 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.267 10.881 0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.943 13.620 0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.376 13.170 1.167 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.285 12.463 -1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.051 13.572 -1.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.165 14.690 -1.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.022 15.314 -0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.217 14.240 0.130 1.00 0.00 H new ATOM 296 N CYS A 21 -0.778 9.349 -1.924 1.00 0.00 N ATOM 297 CA CYS A 21 -1.960 9.080 -2.734 1.00 0.00 C ATOM 298 C CYS A 21 -2.356 10.311 -3.544 1.00 0.00 C ATOM 299 O CYS A 21 -2.540 11.405 -3.009 1.00 0.00 O ATOM 300 CB CYS A 21 -3.126 8.646 -1.843 1.00 0.00 C ATOM 301 SG CYS A 21 -4.646 8.232 -2.757 1.00 0.00 S ATOM 0 H CYS A 21 -0.949 9.359 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.720 8.273 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.819 7.779 -1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.346 9.446 -1.136 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.231 7.219 -2.190 1.00 0.00 H new ATOM 306 N PRO A 22 -2.492 10.130 -4.866 1.00 0.00 N ATOM 307 CA PRO A 22 -2.868 11.214 -5.779 1.00 0.00 C ATOM 308 C PRO A 22 -4.316 11.653 -5.591 1.00 0.00 C ATOM 309 O PRO A 22 -4.724 12.707 -6.079 1.00 0.00 O ATOM 310 CB PRO A 22 -2.673 10.594 -7.165 1.00 0.00 C ATOM 311 CG PRO A 22 -2.826 9.128 -6.949 1.00 0.00 C ATOM 312 CD PRO A 22 -2.289 8.854 -5.572 1.00 0.00 C ATOM 0 HA PRO A 22 -2.274 12.113 -5.612 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.411 10.969 -7.874 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.690 10.834 -7.571 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.871 8.829 -7.027 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.276 8.563 -7.702 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.824 8.037 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.236 8.573 -5.600 1.00 0.00 H new ATOM 320 N VAL A 23 -5.090 10.838 -4.881 1.00 0.00 N ATOM 321 CA VAL A 23 -6.493 11.143 -4.628 1.00 0.00 C ATOM 322 C VAL A 23 -6.674 11.804 -3.266 1.00 0.00 C ATOM 323 O VAL A 23 -7.533 12.669 -3.093 1.00 0.00 O ATOM 324 CB VAL A 23 -7.364 9.875 -4.690 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.823 10.215 -4.429 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.202 9.184 -6.036 1.00 0.00 C ATOM 0 H VAL A 23 -4.769 9.961 -4.471 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.813 11.832 -5.410 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.031 9.188 -3.911 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.423 9.306 -4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.921 10.663 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.173 10.921 -5.183 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.824 8.290 -6.063 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.507 9.863 -6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.158 8.904 -6.178 1.00 0.00 H new ATOM 336 N HIS A 24 -5.859 11.392 -2.301 1.00 0.00 N ATOM 337 CA HIS A 24 -5.928 11.945 -0.953 1.00 0.00 C ATOM 338 C HIS A 24 -4.706 12.809 -0.657 1.00 0.00 C ATOM 339 O HIS A 24 -4.831 13.940 -0.190 1.00 0.00 O ATOM 340 CB HIS A 24 -6.034 10.820 0.078 1.00 0.00 C ATOM 341 CG HIS A 24 -7.346 10.100 0.045 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.546 8.931 -0.659 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.530 10.387 0.636 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.795 8.532 -0.501 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.413 9.398 0.281 1.00 0.00 N ATOM 0 H HIS A 24 -5.143 10.677 -2.427 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.818 12.571 -0.889 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.231 10.103 -0.094 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.882 11.236 1.074 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.839 8.450 -1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.740 11.236 1.269 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.236 7.648 -0.937 1.00 0.00 H new ATOM 353 N GLY A 25 -3.523 12.266 -0.931 1.00 0.00 N ATOM 354 CA GLY A 25 -2.295 13.001 -0.686 1.00 0.00 C ATOM 355 C GLY A 25 -1.568 12.519 0.553 1.00 0.00 C ATOM 356 O GLY A 25 -0.771 13.251 1.140 1.00 0.00 O ATOM 0 H GLY A 25 -3.393 11.331 -1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.638 12.903 -1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.525 14.061 -0.579 1.00 0.00 H new ATOM 360 N LYS A 26 -1.843 11.282 0.955 1.00 0.00 N ATOM 361 CA LYS A 26 -1.210 10.702 2.133 1.00 0.00 C ATOM 362 C LYS A 26 -0.163 9.667 1.734 1.00 0.00 C ATOM 363 O LYS A 26 -0.380 8.869 0.821 1.00 0.00 O ATOM 364 CB LYS A 26 -2.263 10.056 3.037 1.00 0.00 C ATOM 365 CG LYS A 26 -3.289 11.038 3.574 1.00 0.00 C ATOM 366 CD LYS A 26 -2.633 12.144 4.383 1.00 0.00 C ATOM 367 CE LYS A 26 -3.611 12.772 5.364 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.091 14.051 5.924 1.00 0.00 N ATOM 0 H LYS A 26 -2.500 10.662 0.482 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.713 11.503 2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.778 9.274 2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.762 9.572 3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.845 11.474 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.009 10.508 4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.779 11.741 4.927 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.249 12.910 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.561 12.955 4.862 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.809 12.073 6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.786 14.447 6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.197 13.873 6.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.926 14.727 5.151 1.00 0.00 H new ATOM 382 N THR A 27 0.973 9.684 2.424 1.00 0.00 N ATOM 383 CA THR A 27 2.053 8.747 2.142 1.00 0.00 C ATOM 384 C THR A 27 1.532 7.317 2.059 1.00 0.00 C ATOM 385 O THR A 27 1.294 6.673 3.080 1.00 0.00 O ATOM 386 CB THR A 27 3.154 8.819 3.217 1.00 0.00 C ATOM 387 OG1 THR A 27 3.678 10.149 3.294 1.00 0.00 O ATOM 388 CG2 THR A 27 4.279 7.843 2.905 1.00 0.00 C ATOM 0 H THR A 27 1.169 10.337 3.183 1.00 0.00 H new ATOM 0 HA THR A 27 2.477 9.033 1.179 1.00 0.00 H new ATOM 0 HB THR A 27 2.713 8.547 4.176 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.376 10.186 3.981 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.045 7.912 3.678 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.883 6.828 2.876 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.717 8.089 1.938 1.00 0.00 H new ATOM 396 N MET A 28 1.359 6.825 0.836 1.00 0.00 N ATOM 397 CA MET A 28 0.868 5.469 0.620 1.00 0.00 C ATOM 398 C MET A 28 1.716 4.456 1.384 1.00 0.00 C ATOM 399 O MET A 28 2.901 4.287 1.101 1.00 0.00 O ATOM 400 CB MET A 28 0.873 5.133 -0.872 1.00 0.00 C ATOM 401 CG MET A 28 -0.248 5.803 -1.650 1.00 0.00 C ATOM 402 SD MET A 28 -0.335 5.246 -3.362 1.00 0.00 S ATOM 403 CE MET A 28 1.074 6.098 -4.067 1.00 0.00 C ATOM 0 H MET A 28 1.552 7.345 -0.020 1.00 0.00 H new ATOM 0 HA MET A 28 -0.155 5.416 0.993 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.830 5.432 -1.300 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.793 4.053 -0.993 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.199 5.600 -1.157 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.103 6.883 -1.630 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.868 6.342 -5.109 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.261 7.016 -3.509 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.953 5.455 -4.012 1.00 0.00 H new ATOM 413 N GLU A 29 1.099 3.787 2.353 1.00 0.00 N ATOM 414 CA GLU A 29 1.799 2.792 3.158 1.00 0.00 C ATOM 415 C GLU A 29 1.120 1.430 3.050 1.00 0.00 C ATOM 416 O GLU A 29 1.220 0.600 3.955 1.00 0.00 O ATOM 417 CB GLU A 29 1.852 3.233 4.622 1.00 0.00 C ATOM 418 CG GLU A 29 2.145 4.713 4.801 1.00 0.00 C ATOM 419 CD GLU A 29 2.827 5.017 6.121 1.00 0.00 C ATOM 420 OE1 GLU A 29 3.585 4.153 6.609 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.604 6.118 6.666 1.00 0.00 O ATOM 0 H GLU A 29 0.118 3.915 2.600 1.00 0.00 H new ATOM 0 HA GLU A 29 2.816 2.703 2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.900 3.000 5.098 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.617 2.654 5.140 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.777 5.056 3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.213 5.274 4.740 1.00 0.00 H new ATOM 428 N LEU A 30 0.429 1.206 1.938 1.00 0.00 N ATOM 429 CA LEU A 30 -0.268 -0.055 1.710 1.00 0.00 C ATOM 430 C LEU A 30 -0.181 -0.469 0.245 1.00 0.00 C ATOM 431 O LEU A 30 0.273 0.301 -0.602 1.00 0.00 O ATOM 432 CB LEU A 30 -1.734 0.067 2.131 1.00 0.00 C ATOM 433 CG LEU A 30 -1.993 0.755 3.472 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.331 1.478 3.452 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.948 -0.257 4.608 1.00 0.00 C ATOM 0 H LEU A 30 0.336 1.882 1.180 1.00 0.00 H new ATOM 0 HA LEU A 30 0.215 -0.823 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.269 0.614 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.164 -0.934 2.170 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.208 1.493 3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.498 1.961 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.326 2.231 2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.129 0.760 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.134 0.250 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.712 -1.018 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.966 -0.729 4.636 1.00 0.00 H new ATOM 447 N PHE A 31 -0.620 -1.689 -0.047 1.00 0.00 N ATOM 448 CA PHE A 31 -0.592 -2.205 -1.411 1.00 0.00 C ATOM 449 C PHE A 31 -1.785 -3.120 -1.670 1.00 0.00 C ATOM 450 O PHE A 31 -1.999 -4.099 -0.953 1.00 0.00 O ATOM 451 CB PHE A 31 0.712 -2.963 -1.665 1.00 0.00 C ATOM 452 CG PHE A 31 0.807 -3.545 -3.047 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.193 -2.757 -4.119 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.512 -4.880 -3.273 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.281 -3.289 -5.392 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.599 -5.418 -4.543 1.00 0.00 C ATOM 457 CZ PHE A 31 0.985 -4.621 -5.604 1.00 0.00 C ATOM 0 H PHE A 31 -0.999 -2.338 0.642 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.651 -1.358 -2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.553 -2.288 -1.505 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.805 -3.766 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.428 -1.715 -3.958 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.211 -5.507 -2.447 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.581 -2.663 -6.220 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.366 -6.460 -4.706 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.055 -5.039 -6.597 1.00 0.00 H new ATOM 467 N CYS A 32 -2.561 -2.795 -2.699 1.00 0.00 N ATOM 468 CA CYS A 32 -3.733 -3.586 -3.054 1.00 0.00 C ATOM 469 C CYS A 32 -3.323 -4.915 -3.680 1.00 0.00 C ATOM 470 O CYS A 32 -2.384 -4.975 -4.474 1.00 0.00 O ATOM 471 CB CYS A 32 -4.625 -2.807 -4.022 1.00 0.00 C ATOM 472 SG CYS A 32 -6.275 -3.539 -4.266 1.00 0.00 S ATOM 0 H CYS A 32 -2.399 -1.988 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.292 -3.792 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.742 -1.789 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.123 -2.739 -4.987 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.152 -2.591 -4.420 1.00 0.00 H new ATOM 477 N GLN A 33 -4.034 -5.978 -3.318 1.00 0.00 N ATOM 478 CA GLN A 33 -3.744 -7.307 -3.844 1.00 0.00 C ATOM 479 C GLN A 33 -4.645 -7.631 -5.031 1.00 0.00 C ATOM 480 O GLN A 33 -4.559 -8.712 -5.613 1.00 0.00 O ATOM 481 CB GLN A 33 -3.921 -8.361 -2.751 1.00 0.00 C ATOM 482 CG GLN A 33 -2.984 -8.175 -1.568 1.00 0.00 C ATOM 483 CD GLN A 33 -2.753 -9.460 -0.798 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.695 -10.193 -0.494 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.495 -9.741 -0.479 1.00 0.00 N ATOM 0 H GLN A 33 -4.815 -5.945 -2.663 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.708 -7.318 -4.184 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.951 -8.334 -2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.758 -9.349 -3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.027 -7.792 -1.924 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.398 -7.423 -0.896 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.746 -9.105 -0.751 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.278 -10.593 0.038 1.00 0.00 H new ATOM 494 N THR A 34 -5.512 -6.687 -5.385 1.00 0.00 N ATOM 495 CA THR A 34 -6.430 -6.872 -6.501 1.00 0.00 C ATOM 496 C THR A 34 -5.858 -6.289 -7.788 1.00 0.00 C ATOM 497 O THR A 34 -5.758 -6.978 -8.803 1.00 0.00 O ATOM 498 CB THR A 34 -7.797 -6.220 -6.218 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.582 -7.072 -5.378 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.545 -5.948 -7.514 1.00 0.00 C ATOM 0 H THR A 34 -5.597 -5.786 -4.914 1.00 0.00 H new ATOM 0 HA THR A 34 -6.566 -7.947 -6.622 1.00 0.00 H new ATOM 0 HB THR A 34 -7.624 -5.271 -5.711 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.448 -6.649 -5.202 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.507 -5.488 -7.289 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.958 -5.275 -8.139 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.707 -6.886 -8.044 1.00 0.00 H new ATOM 508 N ASP A 35 -5.482 -5.015 -7.738 1.00 0.00 N ATOM 509 CA ASP A 35 -4.917 -4.339 -8.900 1.00 0.00 C ATOM 510 C ASP A 35 -3.407 -4.181 -8.755 1.00 0.00 C ATOM 511 O ASP A 35 -2.743 -3.638 -9.638 1.00 0.00 O ATOM 512 CB ASP A 35 -5.570 -2.969 -9.087 1.00 0.00 C ATOM 513 CG ASP A 35 -6.019 -2.357 -7.774 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.180 -2.245 -6.856 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.208 -1.992 -7.665 1.00 0.00 O ATOM 0 H ASP A 35 -5.558 -4.430 -6.906 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.118 -4.951 -9.779 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.864 -2.297 -9.575 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.429 -3.067 -9.751 1.00 0.00 H new ATOM 520 N GLN A 36 -2.871 -4.657 -7.636 1.00 0.00 N ATOM 521 CA GLN A 36 -1.439 -4.566 -7.375 1.00 0.00 C ATOM 522 C GLN A 36 -0.951 -3.128 -7.514 1.00 0.00 C ATOM 523 O GLN A 36 0.046 -2.861 -8.186 1.00 0.00 O ATOM 524 CB GLN A 36 -0.667 -5.474 -8.333 1.00 0.00 C ATOM 525 CG GLN A 36 -0.542 -6.908 -7.845 1.00 0.00 C ATOM 526 CD GLN A 36 -1.684 -7.786 -8.314 1.00 0.00 C ATOM 527 OE1 GLN A 36 -1.497 -8.679 -9.142 1.00 0.00 O ATOM 528 NE2 GLN A 36 -2.878 -7.538 -7.787 1.00 0.00 N ATOM 0 H GLN A 36 -3.407 -5.110 -6.895 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.260 -4.894 -6.351 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.164 -5.471 -9.303 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.331 -5.063 -8.485 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.401 -7.326 -8.197 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.507 -6.915 -6.756 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.988 -6.788 -7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.684 -8.097 -8.065 1.00 0.00 H new ATOM 537 N THR A 37 -1.661 -2.203 -6.875 1.00 0.00 N ATOM 538 CA THR A 37 -1.301 -0.791 -6.929 1.00 0.00 C ATOM 539 C THR A 37 -1.180 -0.201 -5.528 1.00 0.00 C ATOM 540 O THR A 37 -1.949 -0.546 -4.631 1.00 0.00 O ATOM 541 CB THR A 37 -2.336 0.022 -7.729 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.721 1.194 -8.275 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.508 0.423 -6.846 1.00 0.00 C ATOM 0 H THR A 37 -2.488 -2.406 -6.314 1.00 0.00 H new ATOM 0 HA THR A 37 -0.335 -0.729 -7.431 1.00 0.00 H new ATOM 0 HB THR A 37 -2.710 -0.603 -8.540 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.385 1.705 -8.784 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.226 0.996 -7.433 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.991 -0.472 -6.454 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.147 1.033 -6.017 1.00 0.00 H new ATOM 551 N CYS A 38 -0.211 0.690 -5.349 1.00 0.00 N ATOM 552 CA CYS A 38 0.010 1.328 -4.056 1.00 0.00 C ATOM 553 C CYS A 38 -1.151 2.250 -3.699 1.00 0.00 C ATOM 554 O CYS A 38 -1.692 2.945 -4.559 1.00 0.00 O ATOM 555 CB CYS A 38 1.319 2.119 -4.072 1.00 0.00 C ATOM 556 SG CYS A 38 2.798 1.097 -4.261 1.00 0.00 S ATOM 0 H CYS A 38 0.433 0.987 -6.082 1.00 0.00 H new ATOM 0 HA CYS A 38 0.075 0.546 -3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.284 2.842 -4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.399 2.687 -3.145 1.00 0.00 H new ATOM 0 HG CYS A 38 3.853 1.857 -4.265 1.00 0.00 H new ATOM 562 N ILE A 39 -1.530 2.248 -2.425 1.00 0.00 N ATOM 563 CA ILE A 39 -2.628 3.084 -1.955 1.00 0.00 C ATOM 564 C ILE A 39 -2.409 3.517 -0.509 1.00 0.00 C ATOM 565 O ILE A 39 -1.487 3.047 0.159 1.00 0.00 O ATOM 566 CB ILE A 39 -3.978 2.350 -2.059 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.889 0.975 -1.395 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.396 2.215 -3.516 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.200 0.504 -0.803 1.00 0.00 C ATOM 0 H ILE A 39 -1.093 1.678 -1.701 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.651 3.965 -2.597 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.734 2.936 -1.537 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.549 0.246 -2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.135 1.008 -0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.352 1.694 -3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.495 3.206 -3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.641 1.648 -4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.063 -0.477 -0.349 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.531 1.212 -0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.952 0.438 -1.590 1.00 0.00 H new ATOM 581 N CYS A 40 -3.262 4.417 -0.031 1.00 0.00 N ATOM 582 CA CYS A 40 -3.163 4.914 1.336 1.00 0.00 C ATOM 583 C CYS A 40 -4.200 4.245 2.234 1.00 0.00 C ATOM 584 O CYS A 40 -5.031 3.466 1.767 1.00 0.00 O ATOM 585 CB CYS A 40 -3.352 6.432 1.363 1.00 0.00 C ATOM 586 SG CYS A 40 -5.006 6.986 0.838 1.00 0.00 S ATOM 0 H CYS A 40 -4.030 4.817 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.170 4.671 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.164 6.793 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.605 6.892 0.716 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.402 6.273 -0.174 1.00 0.00 H new ATOM 591 N TYR A 41 -4.145 4.556 3.524 1.00 0.00 N ATOM 592 CA TYR A 41 -5.077 3.985 4.489 1.00 0.00 C ATOM 593 C TYR A 41 -6.504 4.448 4.208 1.00 0.00 C ATOM 594 O TYR A 41 -7.457 3.679 4.341 1.00 0.00 O ATOM 595 CB TYR A 41 -4.674 4.373 5.912 1.00 0.00 C ATOM 596 CG TYR A 41 -3.994 5.720 6.002 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.736 6.892 6.080 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.608 5.822 6.011 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.119 8.125 6.161 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.982 7.051 6.094 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.742 8.199 6.168 1.00 0.00 C ATOM 602 OH TYR A 41 -2.123 9.426 6.251 1.00 0.00 O ATOM 0 H TYR A 41 -3.464 5.201 3.926 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.040 2.900 4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.563 4.381 6.543 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.006 3.610 6.312 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.815 6.838 6.077 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.010 4.925 5.952 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.712 9.026 6.219 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.904 7.112 6.101 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.151 9.303 6.245 1.00 0.00 H new ATOM 612 N LEU A 42 -6.643 5.710 3.819 1.00 0.00 N ATOM 613 CA LEU A 42 -7.952 6.279 3.518 1.00 0.00 C ATOM 614 C LEU A 42 -8.571 5.604 2.299 1.00 0.00 C ATOM 615 O LEU A 42 -9.783 5.669 2.088 1.00 0.00 O ATOM 616 CB LEU A 42 -7.833 7.785 3.277 1.00 0.00 C ATOM 617 CG LEU A 42 -7.302 8.612 4.448 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.126 10.066 4.037 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.236 8.504 5.644 1.00 0.00 C ATOM 0 H LEU A 42 -5.865 6.359 3.704 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.602 6.106 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.180 7.945 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.816 8.168 3.004 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.328 8.216 4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.747 10.640 4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.418 10.127 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.087 10.474 3.723 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.842 9.099 6.468 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.224 8.874 5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.312 7.462 5.953 1.00 0.00 H new ATOM 631 N CYS A 43 -7.733 4.954 1.499 1.00 0.00 N ATOM 632 CA CYS A 43 -8.197 4.265 0.301 1.00 0.00 C ATOM 633 C CYS A 43 -8.716 2.871 0.642 1.00 0.00 C ATOM 634 O CYS A 43 -9.812 2.489 0.233 1.00 0.00 O ATOM 635 CB CYS A 43 -7.066 4.163 -0.725 1.00 0.00 C ATOM 636 SG CYS A 43 -6.983 5.568 -1.882 1.00 0.00 S ATOM 0 H CYS A 43 -6.728 4.890 1.659 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.015 4.844 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.116 4.085 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.190 3.243 -1.296 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.995 5.392 -2.708 1.00 0.00 H new ATOM 641 N MET A 44 -7.920 2.117 1.393 1.00 0.00 N ATOM 642 CA MET A 44 -8.300 0.766 1.790 1.00 0.00 C ATOM 643 C MET A 44 -9.650 0.768 2.501 1.00 0.00 C ATOM 644 O MET A 44 -10.308 -0.268 2.607 1.00 0.00 O ATOM 645 CB MET A 44 -7.231 0.160 2.702 1.00 0.00 C ATOM 646 CG MET A 44 -7.231 0.740 4.107 1.00 0.00 C ATOM 647 SD MET A 44 -6.751 -0.468 5.357 1.00 0.00 S ATOM 648 CE MET A 44 -5.167 -1.005 4.717 1.00 0.00 C ATOM 0 H MET A 44 -7.009 2.418 1.739 1.00 0.00 H new ATOM 0 HA MET A 44 -8.385 0.159 0.889 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.385 -0.917 2.763 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.250 0.317 2.253 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.548 1.588 4.146 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.226 1.121 4.339 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.005 -2.051 4.977 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.157 -0.895 3.633 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.374 -0.396 5.151 1.00 0.00 H new ATOM 658 N PHE A 45 -10.056 1.936 2.987 1.00 0.00 N ATOM 659 CA PHE A 45 -11.327 2.071 3.689 1.00 0.00 C ATOM 660 C PHE A 45 -12.454 2.404 2.715 1.00 0.00 C ATOM 661 O PHE A 45 -13.529 1.807 2.766 1.00 0.00 O ATOM 662 CB PHE A 45 -11.229 3.157 4.762 1.00 0.00 C ATOM 663 CG PHE A 45 -10.040 3.000 5.666 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.638 1.744 6.092 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.325 4.108 6.092 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.545 1.595 6.924 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.230 3.965 6.923 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.840 2.708 7.341 1.00 0.00 C ATOM 0 H PHE A 45 -9.524 2.802 2.908 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.552 1.117 4.166 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.181 4.132 4.277 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.137 3.145 5.364 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.186 0.871 5.770 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.627 5.094 5.771 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.242 0.610 7.248 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.679 4.836 7.245 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.986 2.595 7.992 1.00 0.00 H new ATOM 678 N GLN A 46 -12.198 3.361 1.828 1.00 0.00 N ATOM 679 CA GLN A 46 -13.191 3.774 0.844 1.00 0.00 C ATOM 680 C GLN A 46 -12.807 3.292 -0.551 1.00 0.00 C ATOM 681 O GLN A 46 -13.389 2.340 -1.071 1.00 0.00 O ATOM 682 CB GLN A 46 -13.340 5.296 0.846 1.00 0.00 C ATOM 683 CG GLN A 46 -14.409 5.801 1.802 1.00 0.00 C ATOM 684 CD GLN A 46 -15.771 5.195 1.528 1.00 0.00 C ATOM 685 OE1 GLN A 46 -16.156 4.199 2.142 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.510 5.793 0.600 1.00 0.00 N ATOM 0 H GLN A 46 -11.312 3.864 1.771 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.145 3.322 1.116 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.384 5.746 1.113 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.579 5.631 -0.163 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.113 5.572 2.826 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.476 6.886 1.725 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.152 6.616 0.115 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -17.435 5.429 0.372 1.00 0.00 H new ATOM 695 N GLU A 47 -11.825 3.955 -1.152 1.00 0.00 N ATOM 696 CA GLU A 47 -11.365 3.594 -2.488 1.00 0.00 C ATOM 697 C GLU A 47 -11.325 2.078 -2.658 1.00 0.00 C ATOM 698 O GLU A 47 -12.160 1.497 -3.352 1.00 0.00 O ATOM 699 CB GLU A 47 -9.978 4.184 -2.751 1.00 0.00 C ATOM 700 CG GLU A 47 -9.512 4.026 -4.189 1.00 0.00 C ATOM 701 CD GLU A 47 -9.967 5.166 -5.079 1.00 0.00 C ATOM 702 OE1 GLU A 47 -11.046 5.735 -4.810 1.00 0.00 O ATOM 703 OE2 GLU A 47 -9.244 5.490 -6.044 1.00 0.00 O ATOM 0 H GLU A 47 -11.332 4.745 -0.735 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.070 4.005 -3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.989 5.244 -2.496 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.257 3.704 -2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.424 3.966 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.891 3.085 -4.588 1.00 0.00 H new ATOM 710 N HIS A 48 -10.347 1.442 -2.020 1.00 0.00 N ATOM 711 CA HIS A 48 -10.197 -0.006 -2.100 1.00 0.00 C ATOM 712 C HIS A 48 -10.731 -0.678 -0.839 1.00 0.00 C ATOM 713 O HIS A 48 -9.963 -1.087 0.033 1.00 0.00 O ATOM 714 CB HIS A 48 -8.728 -0.377 -2.307 1.00 0.00 C ATOM 715 CG HIS A 48 -8.094 0.313 -3.475 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.684 -0.353 -4.611 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.803 1.619 -3.681 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.166 0.513 -5.463 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.227 1.717 -4.923 1.00 0.00 N ATOM 0 H HIS A 48 -9.647 1.907 -1.442 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.777 -0.360 -2.952 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.169 -0.132 -1.404 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.651 -1.455 -2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.989 2.433 -2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.761 0.277 -6.436 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.899 2.579 -5.358 1.00 0.00 H new ATOM 727 N LYS A 49 -12.052 -0.789 -0.748 1.00 0.00 N ATOM 728 CA LYS A 49 -12.690 -1.412 0.406 1.00 0.00 C ATOM 729 C LYS A 49 -12.758 -2.926 0.239 1.00 0.00 C ATOM 730 O LYS A 49 -12.123 -3.671 0.984 1.00 0.00 O ATOM 731 CB LYS A 49 -14.098 -0.846 0.603 1.00 0.00 C ATOM 732 CG LYS A 49 -14.750 -1.275 1.906 1.00 0.00 C ATOM 733 CD LYS A 49 -15.745 -0.238 2.400 1.00 0.00 C ATOM 734 CE LYS A 49 -15.941 -0.327 3.906 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.936 0.667 4.395 1.00 0.00 N ATOM 0 H LYS A 49 -12.702 -0.455 -1.460 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.088 -1.188 1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.050 0.243 0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.727 -1.162 -0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.258 -2.229 1.763 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.982 -1.433 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.394 0.760 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.702 -0.382 1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.271 -1.332 4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.987 -0.163 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.041 0.575 5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.609 1.627 4.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.853 0.494 3.936 1.00 0.00 H new ATOM 749 N ASN A 50 -13.532 -3.374 -0.745 1.00 0.00 N ATOM 750 CA ASN A 50 -13.681 -4.800 -1.010 1.00 0.00 C ATOM 751 C ASN A 50 -12.324 -5.455 -1.249 1.00 0.00 C ATOM 752 O ASN A 50 -11.949 -6.402 -0.556 1.00 0.00 O ATOM 753 CB ASN A 50 -14.587 -5.022 -2.224 1.00 0.00 C ATOM 754 CG ASN A 50 -15.788 -4.097 -2.225 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.115 -3.487 -3.244 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.453 -3.988 -1.081 1.00 0.00 N ATOM 0 H ASN A 50 -14.065 -2.770 -1.371 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.137 -5.261 -0.134 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.012 -4.867 -3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.929 -6.057 -2.235 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.270 -3.380 -1.022 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.147 -4.512 -0.261 1.00 0.00 H new ATOM 763 N HIS A 51 -11.591 -4.944 -2.233 1.00 0.00 N ATOM 764 CA HIS A 51 -10.274 -5.478 -2.561 1.00 0.00 C ATOM 765 C HIS A 51 -9.495 -5.821 -1.295 1.00 0.00 C ATOM 766 O HIS A 51 -9.787 -5.305 -0.216 1.00 0.00 O ATOM 767 CB HIS A 51 -9.487 -4.470 -3.400 1.00 0.00 C ATOM 768 CG HIS A 51 -10.191 -4.057 -4.656 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.730 -3.054 -5.482 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.328 -4.520 -5.227 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.554 -2.916 -6.506 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.531 -3.794 -6.375 1.00 0.00 N ATOM 0 H HIS A 51 -11.886 -4.161 -2.817 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.414 -6.392 -3.139 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.288 -3.584 -2.797 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.521 -4.902 -3.660 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.958 -5.312 -4.850 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.446 -2.206 -7.313 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.311 -3.914 -7.022 1.00 0.00 H new ATOM 780 N SER A 52 -8.505 -6.697 -1.435 1.00 0.00 N ATOM 781 CA SER A 52 -7.687 -7.113 -0.301 1.00 0.00 C ATOM 782 C SER A 52 -6.392 -6.309 -0.242 1.00 0.00 C ATOM 783 O SER A 52 -5.449 -6.571 -0.989 1.00 0.00 O ATOM 784 CB SER A 52 -7.370 -8.606 -0.396 1.00 0.00 C ATOM 785 OG SER A 52 -8.441 -9.388 0.105 1.00 0.00 O ATOM 0 H SER A 52 -8.250 -7.132 -2.322 1.00 0.00 H new ATOM 0 HA SER A 52 -8.252 -6.926 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.175 -8.874 -1.434 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.462 -8.825 0.166 1.00 0.00 H new ATOM 0 HG SER A 52 -8.214 -10.339 0.032 1.00 0.00 H new ATOM 791 N THR A 53 -6.353 -5.327 0.654 1.00 0.00 N ATOM 792 CA THR A 53 -5.175 -4.483 0.812 1.00 0.00 C ATOM 793 C THR A 53 -4.293 -4.978 1.952 1.00 0.00 C ATOM 794 O THR A 53 -4.789 -5.449 2.976 1.00 0.00 O ATOM 795 CB THR A 53 -5.566 -3.018 1.080 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.473 -2.947 2.186 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.209 -2.395 -0.150 1.00 0.00 C ATOM 0 H THR A 53 -7.124 -5.097 1.281 1.00 0.00 H new ATOM 0 HA THR A 53 -4.619 -4.538 -0.124 1.00 0.00 H new ATOM 0 HB THR A 53 -4.659 -2.461 1.318 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.389 -2.853 1.852 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.476 -1.360 0.064 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.506 -2.423 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 53 -7.106 -2.954 -0.414 1.00 0.00 H new ATOM 805 N VAL A 54 -2.981 -4.869 1.769 1.00 0.00 N ATOM 806 CA VAL A 54 -2.028 -5.304 2.784 1.00 0.00 C ATOM 807 C VAL A 54 -0.862 -4.329 2.898 1.00 0.00 C ATOM 808 O VAL A 54 -0.282 -3.916 1.893 1.00 0.00 O ATOM 809 CB VAL A 54 -1.480 -6.709 2.473 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.608 -7.729 2.442 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.719 -6.704 1.155 1.00 0.00 C ATOM 0 H VAL A 54 -2.553 -4.483 0.927 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.566 -5.333 3.731 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.788 -6.993 3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.201 -8.715 2.221 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.105 -7.751 3.412 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.328 -7.452 1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.339 -7.705 0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.387 -6.399 0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.115 -6.005 1.219 1.00 0.00 H new ATOM 821 N THR A 55 -0.522 -3.963 4.130 1.00 0.00 N ATOM 822 CA THR A 55 0.575 -3.035 4.376 1.00 0.00 C ATOM 823 C THR A 55 1.796 -3.392 3.537 1.00 0.00 C ATOM 824 O THR A 55 2.259 -4.533 3.551 1.00 0.00 O ATOM 825 CB THR A 55 0.974 -3.020 5.864 1.00 0.00 C ATOM 826 OG1 THR A 55 1.114 -4.361 6.347 1.00 0.00 O ATOM 827 CG2 THR A 55 -0.063 -2.281 6.696 1.00 0.00 C ATOM 0 H THR A 55 -0.991 -4.295 4.973 1.00 0.00 H new ATOM 0 HA THR A 55 0.221 -2.044 4.092 1.00 0.00 H new ATOM 0 HB THR A 55 1.927 -2.500 5.956 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.369 -4.343 7.293 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.241 -2.284 7.743 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.145 -1.252 6.345 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.029 -2.776 6.597 1.00 0.00 H new ATOM 835 N VAL A 56 2.315 -2.410 2.807 1.00 0.00 N ATOM 836 CA VAL A 56 3.484 -2.621 1.963 1.00 0.00 C ATOM 837 C VAL A 56 4.520 -3.491 2.666 1.00 0.00 C ATOM 838 O VAL A 56 5.124 -4.371 2.053 1.00 0.00 O ATOM 839 CB VAL A 56 4.138 -1.284 1.565 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.342 -1.524 0.668 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.124 -0.379 0.880 1.00 0.00 C ATOM 0 H VAL A 56 1.944 -1.460 2.783 1.00 0.00 H new ATOM 0 HA VAL A 56 3.137 -3.129 1.063 1.00 0.00 H new ATOM 0 HB VAL A 56 4.484 -0.785 2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.790 -0.568 0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.075 -2.132 1.198 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.025 -2.045 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.602 0.561 0.605 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.746 -0.869 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.296 -0.180 1.560 1.00 0.00 H new ATOM 851 N GLU A 57 4.720 -3.238 3.956 1.00 0.00 N ATOM 852 CA GLU A 57 5.684 -3.999 4.742 1.00 0.00 C ATOM 853 C GLU A 57 5.395 -5.495 4.656 1.00 0.00 C ATOM 854 O GLU A 57 6.310 -6.307 4.522 1.00 0.00 O ATOM 855 CB GLU A 57 5.655 -3.546 6.203 1.00 0.00 C ATOM 856 CG GLU A 57 6.127 -2.116 6.406 1.00 0.00 C ATOM 857 CD GLU A 57 5.069 -1.094 6.036 1.00 0.00 C ATOM 858 OE1 GLU A 57 4.034 -1.032 6.732 1.00 0.00 O ATOM 859 OE2 GLU A 57 5.276 -0.357 5.050 1.00 0.00 O ATOM 0 H GLU A 57 4.228 -2.513 4.478 1.00 0.00 H new ATOM 0 HA GLU A 57 6.677 -3.814 4.331 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.638 -3.642 6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.281 -4.214 6.794 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.413 -1.976 7.449 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.020 -1.943 5.805 1.00 0.00 H new ATOM 866 N GLU A 58 4.117 -5.851 4.736 1.00 0.00 N ATOM 867 CA GLU A 58 3.708 -7.249 4.669 1.00 0.00 C ATOM 868 C GLU A 58 4.034 -7.847 3.303 1.00 0.00 C ATOM 869 O GLU A 58 4.604 -8.933 3.209 1.00 0.00 O ATOM 870 CB GLU A 58 2.210 -7.380 4.951 1.00 0.00 C ATOM 871 CG GLU A 58 1.824 -8.704 5.589 1.00 0.00 C ATOM 872 CD GLU A 58 2.560 -8.962 6.889 1.00 0.00 C ATOM 873 OE1 GLU A 58 2.282 -8.252 7.878 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.414 -9.872 6.917 1.00 0.00 O ATOM 0 H GLU A 58 3.347 -5.191 4.847 1.00 0.00 H new ATOM 0 HA GLU A 58 4.263 -7.799 5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.900 -6.566 5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.661 -7.263 4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.750 -8.714 5.776 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.033 -9.514 4.891 1.00 0.00 H new