USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 292 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 35 HIS : no HD1:sc= -2.6! C(o=-2.6!,f=-3.1!) USER MOD Set 1.2: A 38 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 27 CYS SG : rot 157:sc= 1.55 USER MOD Set 2.2: A 30 CYS SG : rot -37:sc= -0.0936 USER MOD Set 2.3: A 60 CYS SG : rot -131:sc= 1.28 USER MOD Set 2.4: A 63 CYS SG : rot 107:sc= -2.18! USER MOD Single : A 24 MET CE :methyl -125:sc= -0.998 (180deg=-3.89!) USER MOD Single : A 25 MET CE :methyl -139:sc= -3.51 (180deg=-7.86!) USER MOD Single : A 26 GLN : amide:sc= -1.35 K(o=-1.3,f=-4.9!) USER MOD Single : A 29 LYS NZ :NH3+ -132:sc= 0.888 (180deg=-0.363) USER MOD Single : A 36 SER OG : rot 93:sc= 0.39 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.954 X(o=-0.95,f=-1.4!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 177:sc= -6.12! (180deg=-6.14!) USER MOD Single : A 46 TYR OH : rot 102:sc= -0.875 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.405 X(o=-0.41,f=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 29:sc= -3.4! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc=-0.000826 X(o=-0.00083,f=0) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -6.890 -4.182 1.270 1.00 0.00 N ATOM 331 CA MET A 24 -5.549 -3.612 1.191 1.00 0.00 C ATOM 332 C MET A 24 -4.720 -4.026 2.400 1.00 0.00 C ATOM 333 O MET A 24 -5.265 -4.375 3.446 1.00 0.00 O ATOM 334 CB MET A 24 -5.620 -2.090 1.091 1.00 0.00 C ATOM 335 CG MET A 24 -6.193 -1.602 -0.227 1.00 0.00 C ATOM 336 SD MET A 24 -6.384 0.184 -0.272 1.00 0.00 S ATOM 337 CE MET A 24 -4.668 0.661 -0.409 1.00 0.00 C ATOM 0 HA MET A 24 -5.065 -3.996 0.293 1.00 0.00 H new ATOM 0 HB2 MET A 24 -6.230 -1.707 1.909 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.619 -1.677 1.220 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.540 -1.915 -1.042 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.162 -2.073 -0.395 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.417 1.353 0.395 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.037 -0.225 -0.335 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.501 1.146 -1.371 1.00 0.00 H new ATOM 347 N MET A 25 -3.399 -3.995 2.250 1.00 0.00 N ATOM 348 CA MET A 25 -2.505 -4.379 3.338 1.00 0.00 C ATOM 349 C MET A 25 -1.710 -3.199 3.865 1.00 0.00 C ATOM 350 O MET A 25 -1.396 -2.268 3.131 1.00 0.00 O ATOM 351 CB MET A 25 -1.538 -5.460 2.882 1.00 0.00 C ATOM 352 CG MET A 25 -0.611 -5.939 3.982 1.00 0.00 C ATOM 353 SD MET A 25 -1.460 -6.917 5.227 1.00 0.00 S ATOM 354 CE MET A 25 -1.503 -8.492 4.386 1.00 0.00 C ATOM 0 H MET A 25 -2.926 -3.710 1.392 1.00 0.00 H new ATOM 0 HA MET A 25 -3.136 -4.759 4.142 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.106 -6.308 2.500 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.941 -5.078 2.054 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.190 -6.533 3.543 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.144 -5.077 4.459 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.473 -8.963 4.545 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.344 -8.339 3.319 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.718 -9.137 4.781 1.00 0.00 H new ATOM 364 N GLN A 26 -1.374 -3.272 5.145 1.00 0.00 N ATOM 365 CA GLN A 26 -0.595 -2.231 5.807 1.00 0.00 C ATOM 366 C GLN A 26 0.901 -2.546 5.782 1.00 0.00 C ATOM 367 O GLN A 26 1.357 -3.466 6.462 1.00 0.00 O ATOM 368 CB GLN A 26 -1.064 -2.071 7.250 1.00 0.00 C ATOM 369 CG GLN A 26 -0.779 -0.699 7.834 1.00 0.00 C ATOM 370 CD GLN A 26 -1.837 -0.267 8.828 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.799 -0.992 9.081 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.664 0.918 9.401 1.00 0.00 N ATOM 0 H GLN A 26 -1.631 -4.050 5.753 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.752 -1.300 5.263 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.136 -2.261 7.298 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.578 -2.827 7.867 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.194 -0.710 8.324 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.721 0.032 7.028 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.852 1.486 9.162 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.343 1.260 10.081 1.00 0.00 H new ATOM 381 N CYS A 27 1.665 -1.777 5.015 1.00 0.00 N ATOM 382 CA CYS A 27 3.101 -1.976 4.928 1.00 0.00 C ATOM 383 C CYS A 27 3.757 -1.783 6.301 1.00 0.00 C ATOM 384 O CYS A 27 3.185 -1.149 7.183 1.00 0.00 O ATOM 385 CB CYS A 27 3.665 -0.994 3.902 1.00 0.00 C ATOM 386 SG CYS A 27 5.461 -0.967 3.791 1.00 0.00 S ATOM 0 H CYS A 27 1.310 -1.009 4.445 1.00 0.00 H new ATOM 0 HA CYS A 27 3.317 -2.996 4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.258 -1.241 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.315 0.008 4.149 1.00 0.00 H new ATOM 0 HG CYS A 27 5.817 -0.516 2.625 1.00 0.00 H new ATOM 391 N GLY A 28 4.952 -2.345 6.486 1.00 0.00 N ATOM 392 CA GLY A 28 5.641 -2.221 7.764 1.00 0.00 C ATOM 393 C GLY A 28 6.751 -1.189 7.733 1.00 0.00 C ATOM 394 O GLY A 28 7.217 -0.733 8.779 1.00 0.00 O ATOM 0 H GLY A 28 5.454 -2.881 5.778 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.920 -1.950 8.536 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.058 -3.189 8.043 1.00 0.00 H new ATOM 398 N LYS A 29 7.174 -0.821 6.531 1.00 0.00 N ATOM 399 CA LYS A 29 8.231 0.163 6.352 1.00 0.00 C ATOM 400 C LYS A 29 7.647 1.580 6.338 1.00 0.00 C ATOM 401 O LYS A 29 8.056 2.434 7.124 1.00 0.00 O ATOM 402 CB LYS A 29 8.987 -0.112 5.050 1.00 0.00 C ATOM 403 CG LYS A 29 10.502 -0.134 5.204 1.00 0.00 C ATOM 404 CD LYS A 29 11.182 -0.842 4.034 1.00 0.00 C ATOM 405 CE LYS A 29 11.763 0.151 3.033 1.00 0.00 C ATOM 406 NZ LYS A 29 13.134 -0.229 2.587 1.00 0.00 N ATOM 0 H LYS A 29 6.797 -1.193 5.659 1.00 0.00 H new ATOM 0 HA LYS A 29 8.927 0.085 7.188 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.659 -1.071 4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.718 0.650 4.318 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.875 0.888 5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.765 -0.636 6.135 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.977 -1.486 4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.461 -1.487 3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.106 0.215 2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.792 1.143 3.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.760 0.599 2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.501 -0.986 3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.098 -0.566 1.604 1.00 0.00 H new ATOM 420 N CYS A 30 6.681 1.817 5.447 1.00 0.00 N ATOM 421 CA CYS A 30 6.037 3.126 5.344 1.00 0.00 C ATOM 422 C CYS A 30 4.612 3.079 5.893 1.00 0.00 C ATOM 423 O CYS A 30 3.905 4.087 5.902 1.00 0.00 O ATOM 424 CB CYS A 30 6.036 3.618 3.891 1.00 0.00 C ATOM 425 SG CYS A 30 5.025 2.634 2.763 1.00 0.00 S ATOM 0 H CYS A 30 6.329 1.121 4.789 1.00 0.00 H new ATOM 0 HA CYS A 30 6.611 3.830 5.946 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.681 4.648 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.062 3.627 3.524 1.00 0.00 H new ATOM 0 HG CYS A 30 5.119 1.377 3.081 1.00 0.00 H new ATOM 430 N ASP A 31 4.199 1.901 6.350 1.00 0.00 N ATOM 431 CA ASP A 31 2.865 1.704 6.907 1.00 0.00 C ATOM 432 C ASP A 31 1.763 2.064 5.914 1.00 0.00 C ATOM 433 O ASP A 31 0.598 2.193 6.290 1.00 0.00 O ATOM 434 CB ASP A 31 2.697 2.517 8.190 1.00 0.00 C ATOM 435 CG ASP A 31 3.280 1.814 9.400 1.00 0.00 C ATOM 436 OD1 ASP A 31 4.455 1.396 9.336 1.00 0.00 O ATOM 437 OD2 ASP A 31 2.561 1.680 10.415 1.00 0.00 O ATOM 0 H ASP A 31 4.776 1.060 6.345 1.00 0.00 H new ATOM 0 HA ASP A 31 2.768 0.642 7.134 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.180 3.486 8.069 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.637 2.708 8.360 1.00 0.00 H new ATOM 442 N ARG A 32 2.127 2.213 4.645 1.00 0.00 N ATOM 443 CA ARG A 32 1.154 2.542 3.611 1.00 0.00 C ATOM 444 C ARG A 32 0.310 1.325 3.255 1.00 0.00 C ATOM 445 O ARG A 32 0.777 0.188 3.325 1.00 0.00 O ATOM 446 CB ARG A 32 1.856 3.077 2.363 1.00 0.00 C ATOM 447 CG ARG A 32 0.920 3.801 1.409 1.00 0.00 C ATOM 448 CD ARG A 32 1.248 5.282 1.320 1.00 0.00 C ATOM 449 NE ARG A 32 1.898 5.625 0.060 1.00 0.00 N ATOM 450 CZ ARG A 32 1.243 5.912 -1.065 1.00 0.00 C ATOM 451 NH1 ARG A 32 -0.085 5.882 -1.098 1.00 0.00 N ATOM 452 NH2 ARG A 32 1.920 6.224 -2.160 1.00 0.00 N ATOM 0 H ARG A 32 3.085 2.112 4.309 1.00 0.00 H new ATOM 0 HA ARG A 32 0.496 3.317 4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.652 3.757 2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.329 2.248 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.991 3.352 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.110 3.675 1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.332 5.863 1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.898 5.560 2.150 1.00 0.00 H new ATOM 0 HE ARG A 32 2.918 5.647 0.038 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.611 5.638 -0.259 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.579 6.103 -1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.940 6.244 -2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.422 6.444 -3.022 1.00 0.00 H new ATOM 466 N TRP A 33 -0.936 1.571 2.877 1.00 0.00 N ATOM 467 CA TRP A 33 -1.840 0.491 2.514 1.00 0.00 C ATOM 468 C TRP A 33 -1.699 0.115 1.044 1.00 0.00 C ATOM 469 O TRP A 33 -1.815 0.968 0.164 1.00 0.00 O ATOM 470 CB TRP A 33 -3.285 0.879 2.818 1.00 0.00 C ATOM 471 CG TRP A 33 -3.584 0.938 4.285 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.227 1.930 5.154 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.298 -0.035 5.056 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.682 1.634 6.417 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.342 0.434 6.382 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.909 -1.256 4.755 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.970 -0.276 7.404 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.531 -1.957 5.772 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.557 -1.465 7.079 1.00 0.00 C ATOM 0 H TRP A 33 -1.342 2.505 2.814 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.570 -0.379 3.113 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.495 1.851 2.372 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.955 0.160 2.346 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.670 2.816 4.888 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.550 2.214 7.246 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.895 -1.644 3.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.991 0.101 8.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.005 -2.902 5.552 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.052 -2.038 7.849 1.00 0.00 H new ATOM 490 N VAL A 34 -1.446 -1.164 0.778 1.00 0.00 N ATOM 491 CA VAL A 34 -1.290 -1.638 -0.590 1.00 0.00 C ATOM 492 C VAL A 34 -2.467 -2.514 -0.989 1.00 0.00 C ATOM 493 O VAL A 34 -3.090 -3.157 -0.148 1.00 0.00 O ATOM 494 CB VAL A 34 0.010 -2.442 -0.776 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.235 -2.758 -2.245 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.196 -1.686 -0.206 1.00 0.00 C ATOM 0 H VAL A 34 -1.345 -1.887 1.491 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.248 -0.754 -1.226 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.089 -3.381 -0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.158 -3.327 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.602 -3.346 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.310 -1.829 -2.810 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.104 -2.272 -0.348 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.298 -0.729 -0.718 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.039 -1.512 0.859 1.00 0.00 H new ATOM 506 N HIS A 35 -2.778 -2.519 -2.277 1.00 0.00 N ATOM 507 CA HIS A 35 -3.896 -3.295 -2.789 1.00 0.00 C ATOM 508 C HIS A 35 -3.674 -4.780 -2.561 1.00 0.00 C ATOM 509 O HIS A 35 -2.724 -5.361 -3.081 1.00 0.00 O ATOM 510 CB HIS A 35 -4.045 -3.031 -4.282 1.00 0.00 C ATOM 511 CG HIS A 35 -5.309 -2.348 -4.681 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.366 -1.607 -5.837 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.524 -2.320 -4.072 1.00 0.00 C ATOM 514 CE1 HIS A 35 -6.602 -1.151 -5.902 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.340 -1.557 -4.860 1.00 0.00 N ATOM 0 H HIS A 35 -2.270 -1.993 -2.988 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.801 -2.995 -2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.202 -2.424 -4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.981 -3.982 -4.811 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.792 -2.806 -3.146 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.975 -0.525 -6.700 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.321 -1.339 -4.688 1.00 0.00 H new ATOM 523 N SER A 36 -4.567 -5.397 -1.804 1.00 0.00 N ATOM 524 CA SER A 36 -4.467 -6.823 -1.543 1.00 0.00 C ATOM 525 C SER A 36 -4.585 -7.615 -2.841 1.00 0.00 C ATOM 526 O SER A 36 -3.806 -8.524 -3.107 1.00 0.00 O ATOM 527 CB SER A 36 -5.523 -7.277 -0.534 1.00 0.00 C ATOM 528 OG SER A 36 -5.690 -8.682 -0.571 1.00 0.00 O ATOM 0 H SER A 36 -5.363 -4.937 -1.363 1.00 0.00 H new ATOM 0 HA SER A 36 -3.486 -7.017 -1.108 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.229 -6.969 0.469 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.473 -6.789 -0.752 1.00 0.00 H new ATOM 0 HG SER A 36 -5.110 -9.098 0.100 1.00 0.00 H new ATOM 534 N LYS A 37 -5.586 -7.271 -3.641 1.00 0.00 N ATOM 535 CA LYS A 37 -5.827 -7.964 -4.898 1.00 0.00 C ATOM 536 C LYS A 37 -4.900 -7.489 -6.015 1.00 0.00 C ATOM 537 O LYS A 37 -4.294 -8.305 -6.709 1.00 0.00 O ATOM 538 CB LYS A 37 -7.284 -7.776 -5.320 1.00 0.00 C ATOM 539 CG LYS A 37 -7.727 -8.740 -6.406 1.00 0.00 C ATOM 540 CD LYS A 37 -9.023 -8.285 -7.058 1.00 0.00 C ATOM 541 CE LYS A 37 -8.846 -8.037 -8.548 1.00 0.00 C ATOM 542 NZ LYS A 37 -10.119 -8.232 -9.295 1.00 0.00 N ATOM 0 H LYS A 37 -6.243 -6.517 -3.441 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.617 -9.021 -4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.926 -7.903 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.423 -6.754 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.947 -8.821 -7.163 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.862 -9.734 -5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.793 -9.041 -6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.372 -7.372 -6.576 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.483 -7.022 -8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.086 -8.712 -8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.958 -8.054 -10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.452 -9.208 -9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.837 -7.570 -8.937 1.00 0.00 H new ATOM 556 N CYS A 38 -4.809 -6.175 -6.205 1.00 0.00 N ATOM 557 CA CYS A 38 -3.971 -5.622 -7.267 1.00 0.00 C ATOM 558 C CYS A 38 -2.489 -5.972 -7.061 1.00 0.00 C ATOM 559 O CYS A 38 -1.775 -6.238 -8.029 1.00 0.00 O ATOM 560 CB CYS A 38 -4.188 -4.097 -7.398 1.00 0.00 C ATOM 561 SG CYS A 38 -2.690 -3.133 -7.685 1.00 0.00 S ATOM 0 H CYS A 38 -5.300 -5.479 -5.644 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.275 -6.083 -8.207 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.882 -3.914 -8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.666 -3.734 -6.488 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.996 -1.873 -7.779 1.00 0.00 H new ATOM 566 N GLU A 39 -2.025 -5.985 -5.810 1.00 0.00 N ATOM 567 CA GLU A 39 -0.626 -6.322 -5.527 1.00 0.00 C ATOM 568 C GLU A 39 -0.378 -7.825 -5.722 1.00 0.00 C ATOM 569 O GLU A 39 0.719 -8.320 -5.477 1.00 0.00 O ATOM 570 CB GLU A 39 -0.239 -5.889 -4.100 1.00 0.00 C ATOM 571 CG GLU A 39 1.192 -6.231 -3.700 1.00 0.00 C ATOM 572 CD GLU A 39 2.218 -5.259 -4.251 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.229 -4.091 -3.808 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.020 -5.673 -5.115 1.00 0.00 O ATOM 0 H GLU A 39 -2.587 -5.770 -4.986 1.00 0.00 H new ATOM 0 HA GLU A 39 0.003 -5.778 -6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.380 -4.812 -4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.922 -6.360 -3.393 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.264 -6.247 -2.612 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.429 -7.236 -4.050 1.00 0.00 H new ATOM 581 N ASN A 40 -1.404 -8.547 -6.181 1.00 0.00 N ATOM 582 CA ASN A 40 -1.294 -9.985 -6.422 1.00 0.00 C ATOM 583 C ASN A 40 -1.154 -10.770 -5.121 1.00 0.00 C ATOM 584 O ASN A 40 -0.502 -11.814 -5.085 1.00 0.00 O ATOM 585 CB ASN A 40 -0.107 -10.286 -7.334 1.00 0.00 C ATOM 586 CG ASN A 40 -0.121 -11.713 -7.846 1.00 0.00 C ATOM 587 OD1 ASN A 40 0.513 -12.598 -7.269 1.00 0.00 O ATOM 588 ND2 ASN A 40 -0.842 -11.946 -8.937 1.00 0.00 N ATOM 0 H ASN A 40 -2.322 -8.156 -6.393 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.216 -10.301 -6.910 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -0.119 -9.599 -8.180 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.821 -10.107 -6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -0.886 -12.887 -9.328 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -1.352 -11.184 -9.384 1.00 0.00 H new ATOM 595 N LEU A 41 -1.777 -10.278 -4.057 1.00 0.00 N ATOM 596 CA LEU A 41 -1.727 -10.957 -2.766 1.00 0.00 C ATOM 597 C LEU A 41 -2.788 -12.054 -2.693 1.00 0.00 C ATOM 598 O LEU A 41 -3.976 -11.757 -2.569 1.00 0.00 O ATOM 599 CB LEU A 41 -1.959 -9.962 -1.631 1.00 0.00 C ATOM 600 CG LEU A 41 -0.722 -9.236 -1.117 1.00 0.00 C ATOM 601 CD1 LEU A 41 -1.129 -7.909 -0.499 1.00 0.00 C ATOM 602 CD2 LEU A 41 -0.003 -10.104 -0.102 1.00 0.00 C ATOM 0 H LEU A 41 -2.321 -9.415 -4.061 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.739 -11.405 -2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.679 -9.217 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.417 -10.493 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.042 -9.039 -1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.243 -7.391 -0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.623 -7.294 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.814 -8.088 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.881 -9.581 0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.670 -10.315 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.298 -11.040 -0.572 1.00 0.00 H new ATOM 614 N SER A 42 -2.374 -13.320 -2.760 1.00 0.00 N ATOM 615 CA SER A 42 -3.335 -14.420 -2.689 1.00 0.00 C ATOM 616 C SER A 42 -4.061 -14.388 -1.346 1.00 0.00 C ATOM 617 O SER A 42 -3.503 -13.965 -0.340 1.00 0.00 O ATOM 618 CB SER A 42 -2.646 -15.774 -2.904 1.00 0.00 C ATOM 619 OG SER A 42 -2.664 -16.145 -4.270 1.00 0.00 O ATOM 0 H SER A 42 -1.400 -13.605 -2.861 1.00 0.00 H new ATOM 0 HA SER A 42 -4.065 -14.294 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.616 -15.721 -2.552 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.147 -16.538 -2.310 1.00 0.00 H new ATOM 0 HG SER A 42 -2.217 -17.010 -4.380 1.00 0.00 H new ATOM 625 N ASP A 43 -5.313 -14.819 -1.335 1.00 0.00 N ATOM 626 CA ASP A 43 -6.106 -14.814 -0.112 1.00 0.00 C ATOM 627 C ASP A 43 -5.489 -15.682 0.971 1.00 0.00 C ATOM 628 O ASP A 43 -5.444 -15.303 2.142 1.00 0.00 O ATOM 629 CB ASP A 43 -7.540 -15.260 -0.405 1.00 0.00 C ATOM 630 CG ASP A 43 -8.405 -14.115 -0.894 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.343 -13.025 -0.290 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.142 -14.308 -1.884 1.00 0.00 O ATOM 0 H ASP A 43 -5.802 -15.176 -2.156 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.121 -13.791 0.263 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.527 -16.050 -1.156 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.979 -15.685 0.498 1.00 0.00 H new ATOM 637 N GLU A 44 -5.014 -16.840 0.568 1.00 0.00 N ATOM 638 CA GLU A 44 -4.389 -17.785 1.475 1.00 0.00 C ATOM 639 C GLU A 44 -3.126 -17.195 2.042 1.00 0.00 C ATOM 640 O GLU A 44 -2.902 -17.190 3.252 1.00 0.00 O ATOM 641 CB GLU A 44 -4.083 -19.096 0.743 1.00 0.00 C ATOM 642 CG GLU A 44 -2.608 -19.478 0.722 1.00 0.00 C ATOM 643 CD GLU A 44 -2.397 -20.973 0.842 1.00 0.00 C ATOM 644 OE1 GLU A 44 -2.844 -21.710 -0.061 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.785 -21.405 1.842 1.00 0.00 O ATOM 0 H GLU A 44 -5.049 -17.156 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.076 -17.997 2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.647 -19.901 1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.439 -19.016 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.157 -19.123 -0.205 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.093 -18.974 1.540 1.00 0.00 H new ATOM 652 N MET A 45 -2.312 -16.687 1.146 1.00 0.00 N ATOM 653 CA MET A 45 -1.063 -16.074 1.538 1.00 0.00 C ATOM 654 C MET A 45 -1.368 -14.825 2.348 1.00 0.00 C ATOM 655 O MET A 45 -0.668 -14.507 3.307 1.00 0.00 O ATOM 656 CB MET A 45 -0.189 -15.761 0.319 1.00 0.00 C ATOM 657 CG MET A 45 -0.721 -14.645 -0.558 1.00 0.00 C ATOM 658 SD MET A 45 0.425 -13.265 -0.690 1.00 0.00 S ATOM 659 CE MET A 45 0.631 -12.855 1.038 1.00 0.00 C ATOM 0 H MET A 45 -2.491 -16.686 0.142 1.00 0.00 H new ATOM 0 HA MET A 45 -0.492 -16.769 2.154 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.810 -15.493 0.662 1.00 0.00 H new ATOM 0 HB3 MET A 45 -0.088 -16.664 -0.283 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.928 -15.037 -1.554 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.668 -14.289 -0.152 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.357 -12.048 1.136 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.325 -12.535 1.453 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.986 -13.731 1.580 1.00 0.00 H new ATOM 669 N TYR A 46 -2.459 -14.151 1.981 1.00 0.00 N ATOM 670 CA TYR A 46 -2.909 -12.961 2.691 1.00 0.00 C ATOM 671 C TYR A 46 -3.438 -13.354 4.064 1.00 0.00 C ATOM 672 O TYR A 46 -3.343 -12.592 5.026 1.00 0.00 O ATOM 673 CB TYR A 46 -4.001 -12.245 1.894 1.00 0.00 C ATOM 674 CG TYR A 46 -4.211 -10.801 2.292 1.00 0.00 C ATOM 675 CD1 TYR A 46 -3.426 -9.796 1.746 1.00 0.00 C ATOM 676 CD2 TYR A 46 -5.200 -10.442 3.201 1.00 0.00 C ATOM 677 CE1 TYR A 46 -3.617 -8.474 2.094 1.00 0.00 C ATOM 678 CE2 TYR A 46 -5.397 -9.119 3.553 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.603 -8.139 2.996 1.00 0.00 C ATOM 680 OH TYR A 46 -4.790 -6.820 3.343 1.00 0.00 O ATOM 0 H TYR A 46 -3.048 -14.414 1.191 1.00 0.00 H new ATOM 0 HA TYR A 46 -2.066 -12.281 2.811 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.748 -12.285 0.835 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.940 -12.785 2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -2.653 -10.052 1.037 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -5.824 -11.208 3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -2.995 -7.705 1.660 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -6.169 -8.855 4.261 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.570 -6.464 2.869 1.00 0.00 H new ATOM 690 N GLU A 47 -4.003 -14.557 4.137 1.00 0.00 N ATOM 691 CA GLU A 47 -4.553 -15.072 5.385 1.00 0.00 C ATOM 692 C GLU A 47 -3.443 -15.469 6.347 1.00 0.00 C ATOM 693 O GLU A 47 -3.574 -15.312 7.561 1.00 0.00 O ATOM 694 CB GLU A 47 -5.454 -16.275 5.116 1.00 0.00 C ATOM 695 CG GLU A 47 -6.785 -15.906 4.485 1.00 0.00 C ATOM 696 CD GLU A 47 -7.959 -16.150 5.414 1.00 0.00 C ATOM 697 OE1 GLU A 47 -7.935 -17.162 6.146 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.901 -15.331 5.411 1.00 0.00 O ATOM 0 H GLU A 47 -4.091 -15.193 3.344 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.143 -14.278 5.842 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.931 -16.971 4.461 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.638 -16.798 6.054 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.767 -14.855 4.197 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.923 -16.485 3.572 1.00 0.00 H new ATOM 705 N ILE A 48 -2.357 -16.001 5.803 1.00 0.00 N ATOM 706 CA ILE A 48 -1.244 -16.432 6.631 1.00 0.00 C ATOM 707 C ILE A 48 -0.707 -15.275 7.471 1.00 0.00 C ATOM 708 O ILE A 48 -0.399 -15.463 8.646 1.00 0.00 O ATOM 709 CB ILE A 48 -0.110 -17.047 5.772 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.562 -18.397 5.207 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.169 -17.216 6.585 1.00 0.00 C ATOM 712 CD1 ILE A 48 -0.177 -18.617 3.761 1.00 0.00 C ATOM 0 H ILE A 48 -2.225 -16.143 4.802 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.616 -17.204 7.305 1.00 0.00 H new ATOM 0 HB ILE A 48 0.105 -16.365 4.949 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.132 -19.195 5.812 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.645 -18.474 5.300 1.00 0.00 H new ATOM 0 HG21 ILE A 48 1.946 -17.650 5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.499 -16.244 6.951 1.00 0.00 H new ATOM 0 HG23 ILE A 48 0.978 -17.876 7.431 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.532 -19.594 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.629 -17.842 3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.908 -18.574 3.663 1.00 0.00 H new ATOM 724 N LEU A 49 -0.624 -14.077 6.896 1.00 0.00 N ATOM 725 CA LEU A 49 -0.140 -12.933 7.663 1.00 0.00 C ATOM 726 C LEU A 49 -1.163 -12.558 8.720 1.00 0.00 C ATOM 727 O LEU A 49 -0.824 -12.230 9.857 1.00 0.00 O ATOM 728 CB LEU A 49 0.150 -11.703 6.785 1.00 0.00 C ATOM 729 CG LEU A 49 0.769 -11.951 5.403 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.599 -13.230 5.362 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.319 -11.976 4.348 1.00 0.00 C ATOM 0 H LEU A 49 -0.878 -13.876 5.929 1.00 0.00 H new ATOM 0 HA LEU A 49 0.801 -13.236 8.123 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.786 -11.163 6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.818 -11.043 7.339 1.00 0.00 H new ATOM 0 HG LEU A 49 1.453 -11.129 5.192 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.016 -13.361 4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.410 -13.161 6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.966 -14.083 5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.127 -12.152 3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.026 -12.774 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.841 -11.019 4.341 1.00 0.00 H new ATOM 743 N SER A 50 -2.417 -12.610 8.311 1.00 0.00 N ATOM 744 CA SER A 50 -3.541 -12.275 9.176 1.00 0.00 C ATOM 745 C SER A 50 -3.743 -13.315 10.279 1.00 0.00 C ATOM 746 O SER A 50 -4.423 -13.053 11.271 1.00 0.00 O ATOM 747 CB SER A 50 -4.818 -12.142 8.346 1.00 0.00 C ATOM 748 OG SER A 50 -4.981 -10.818 7.864 1.00 0.00 O ATOM 0 H SER A 50 -2.689 -12.886 7.368 1.00 0.00 H new ATOM 0 HA SER A 50 -3.314 -11.323 9.656 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.783 -12.836 7.506 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.680 -12.420 8.953 1.00 0.00 H new ATOM 0 HG SER A 50 -5.804 -10.761 7.335 1.00 0.00 H new ATOM 754 N ASN A 51 -3.139 -14.492 10.104 1.00 0.00 N ATOM 755 CA ASN A 51 -3.243 -15.568 11.086 1.00 0.00 C ATOM 756 C ASN A 51 -2.025 -15.566 12.003 1.00 0.00 C ATOM 757 O ASN A 51 -2.078 -16.057 13.130 1.00 0.00 O ATOM 758 CB ASN A 51 -3.360 -16.923 10.382 1.00 0.00 C ATOM 759 CG ASN A 51 -4.796 -17.292 10.064 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.221 -18.424 10.292 1.00 0.00 O ATOM 761 ND2 ASN A 51 -5.552 -16.338 9.532 1.00 0.00 N ATOM 0 H ASN A 51 -2.572 -14.723 9.288 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.139 -15.402 11.685 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.782 -16.900 9.458 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.921 -17.696 11.013 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.525 -16.531 9.296 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.159 -15.413 9.360 1.00 0.00 H new ATOM 768 N LEU A 52 -0.931 -15.000 11.508 1.00 0.00 N ATOM 769 CA LEU A 52 0.303 -14.909 12.258 1.00 0.00 C ATOM 770 C LEU A 52 0.135 -14.015 13.471 1.00 0.00 C ATOM 771 O LEU A 52 -0.809 -13.233 13.572 1.00 0.00 O ATOM 772 CB LEU A 52 1.421 -14.378 11.363 1.00 0.00 C ATOM 773 CG LEU A 52 2.164 -15.447 10.561 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.400 -14.977 9.135 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.483 -15.796 11.229 1.00 0.00 C ATOM 0 H LEU A 52 -0.880 -14.593 10.574 1.00 0.00 H new ATOM 0 HA LEU A 52 0.568 -15.908 12.606 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.998 -13.652 10.669 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.141 -13.844 11.983 1.00 0.00 H new ATOM 0 HG LEU A 52 1.545 -16.344 10.531 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.930 -15.751 8.580 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.442 -14.777 8.655 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.997 -14.065 9.147 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.997 -16.558 10.643 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.107 -14.904 11.291 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.293 -16.176 12.233 1.00 0.00 H new ATOM 787 N PRO A 53 1.065 -14.141 14.412 1.00 0.00 N ATOM 788 CA PRO A 53 1.064 -13.374 15.653 1.00 0.00 C ATOM 789 C PRO A 53 1.652 -11.972 15.487 1.00 0.00 C ATOM 790 O PRO A 53 1.953 -11.302 16.474 1.00 0.00 O ATOM 791 CB PRO A 53 1.948 -14.232 16.545 1.00 0.00 C ATOM 792 CG PRO A 53 2.962 -14.786 15.607 1.00 0.00 C ATOM 793 CD PRO A 53 2.210 -15.066 14.336 1.00 0.00 C ATOM 0 HA PRO A 53 0.061 -13.194 16.040 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.413 -13.642 17.335 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.378 -15.023 17.032 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.771 -14.076 15.438 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.413 -15.694 16.006 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.823 -14.876 13.455 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.885 -16.105 14.281 1.00 0.00 H new ATOM 801 N GLU A 54 1.808 -11.542 14.229 1.00 0.00 N ATOM 802 CA GLU A 54 2.348 -10.220 13.893 1.00 0.00 C ATOM 803 C GLU A 54 3.871 -10.232 13.836 1.00 0.00 C ATOM 804 O GLU A 54 4.499 -9.185 13.682 1.00 0.00 O ATOM 805 CB GLU A 54 1.856 -9.134 14.862 1.00 0.00 C ATOM 806 CG GLU A 54 0.536 -8.510 14.445 1.00 0.00 C ATOM 807 CD GLU A 54 -0.421 -8.332 15.607 1.00 0.00 C ATOM 808 OE1 GLU A 54 0.046 -8.004 16.718 1.00 0.00 O ATOM 809 OE2 GLU A 54 -1.640 -8.522 15.406 1.00 0.00 O ATOM 0 H GLU A 54 1.562 -12.103 13.413 1.00 0.00 H new ATOM 0 HA GLU A 54 1.972 -9.976 12.899 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.747 -9.567 15.857 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.612 -8.352 14.935 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.727 -7.540 13.985 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.067 -9.136 13.686 1.00 0.00 H new ATOM 816 N SER A 55 4.467 -11.413 13.954 1.00 0.00 N ATOM 817 CA SER A 55 5.916 -11.528 13.908 1.00 0.00 C ATOM 818 C SER A 55 6.448 -11.066 12.552 1.00 0.00 C ATOM 819 O SER A 55 7.555 -10.540 12.456 1.00 0.00 O ATOM 820 CB SER A 55 6.351 -12.970 14.184 1.00 0.00 C ATOM 821 OG SER A 55 6.605 -13.172 15.566 1.00 0.00 O ATOM 0 H SER A 55 3.973 -12.296 14.081 1.00 0.00 H new ATOM 0 HA SER A 55 6.334 -10.885 14.683 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.574 -13.658 13.850 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.248 -13.199 13.609 1.00 0.00 H new ATOM 0 HG SER A 55 6.879 -14.101 15.716 1.00 0.00 H new ATOM 827 N VAL A 56 5.646 -11.257 11.508 1.00 0.00 N ATOM 828 CA VAL A 56 6.010 -10.861 10.176 1.00 0.00 C ATOM 829 C VAL A 56 5.722 -9.395 9.963 1.00 0.00 C ATOM 830 O VAL A 56 5.152 -8.713 10.813 1.00 0.00 O ATOM 831 CB VAL A 56 5.248 -11.675 9.104 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.065 -11.788 7.824 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.879 -13.051 9.632 1.00 0.00 C ATOM 0 H VAL A 56 4.726 -11.693 11.576 1.00 0.00 H new ATOM 0 HA VAL A 56 7.078 -11.054 10.070 1.00 0.00 H new ATOM 0 HB VAL A 56 4.326 -11.143 8.869 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.507 -12.365 7.086 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.264 -10.791 7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.009 -12.289 8.038 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.344 -13.605 8.861 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.786 -13.591 9.904 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.242 -12.945 10.510 1.00 0.00 H new ATOM 843 N ALA A 57 6.109 -8.945 8.803 1.00 0.00 N ATOM 844 CA ALA A 57 5.912 -7.570 8.385 1.00 0.00 C ATOM 845 C ALA A 57 5.659 -7.508 6.888 1.00 0.00 C ATOM 846 O ALA A 57 6.405 -8.095 6.103 1.00 0.00 O ATOM 847 CB ALA A 57 7.123 -6.726 8.742 1.00 0.00 C ATOM 0 H ALA A 57 6.577 -9.524 8.106 1.00 0.00 H new ATOM 0 HA ALA A 57 5.043 -7.172 8.909 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.957 -5.698 8.421 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.277 -6.749 9.821 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.005 -7.125 8.241 1.00 0.00 H new ATOM 853 N TYR A 58 4.619 -6.792 6.491 1.00 0.00 N ATOM 854 CA TYR A 58 4.304 -6.660 5.084 1.00 0.00 C ATOM 855 C TYR A 58 4.929 -5.403 4.532 1.00 0.00 C ATOM 856 O TYR A 58 4.622 -4.300 4.967 1.00 0.00 O ATOM 857 CB TYR A 58 2.795 -6.651 4.853 1.00 0.00 C ATOM 858 CG TYR A 58 2.419 -6.495 3.401 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.501 -5.258 2.777 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.978 -7.582 2.656 1.00 0.00 C ATOM 861 CE1 TYR A 58 2.155 -5.104 1.451 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.631 -7.435 1.330 1.00 0.00 C ATOM 863 CZ TYR A 58 1.722 -6.195 0.731 1.00 0.00 C ATOM 864 OH TYR A 58 1.376 -6.048 -0.590 1.00 0.00 O ATOM 0 H TYR A 58 3.985 -6.298 7.120 1.00 0.00 H new ATOM 0 HA TYR A 58 4.715 -7.523 4.560 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.370 -7.579 5.234 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.351 -5.838 5.426 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.842 -4.401 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.906 -8.554 3.122 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.223 -4.134 0.980 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.289 -8.287 0.762 1.00 0.00 H new ATOM 0 HH TYR A 58 1.891 -5.313 -0.983 1.00 0.00 H new ATOM 874 N THR A 59 5.821 -5.578 3.578 1.00 0.00 N ATOM 875 CA THR A 59 6.500 -4.452 2.970 1.00 0.00 C ATOM 876 C THR A 59 5.994 -4.224 1.553 1.00 0.00 C ATOM 877 O THR A 59 5.882 -5.159 0.760 1.00 0.00 O ATOM 878 CB THR A 59 8.019 -4.639 2.984 1.00 0.00 C ATOM 879 OG1 THR A 59 8.429 -5.311 4.168 1.00 0.00 O ATOM 880 CG2 THR A 59 8.776 -3.321 2.895 1.00 0.00 C ATOM 0 H THR A 59 6.092 -6.489 3.207 1.00 0.00 H new ATOM 0 HA THR A 59 6.274 -3.566 3.564 1.00 0.00 H new ATOM 0 HB THR A 59 8.258 -5.233 2.102 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.402 -5.424 4.160 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.848 -3.516 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.512 -2.812 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.510 -2.691 3.744 1.00 0.00 H new ATOM 888 N CYS A 60 5.665 -2.976 1.251 1.00 0.00 N ATOM 889 CA CYS A 60 5.145 -2.619 -0.055 1.00 0.00 C ATOM 890 C CYS A 60 6.268 -2.610 -1.085 1.00 0.00 C ATOM 891 O CYS A 60 7.445 -2.494 -0.743 1.00 0.00 O ATOM 892 CB CYS A 60 4.437 -1.257 0.017 1.00 0.00 C ATOM 893 SG CYS A 60 5.547 0.162 0.184 1.00 0.00 S ATOM 0 H CYS A 60 5.751 -2.192 1.898 1.00 0.00 H new ATOM 0 HA CYS A 60 4.413 -3.364 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.836 -1.127 -0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.749 -1.264 0.862 1.00 0.00 H new ATOM 0 HG CYS A 60 5.131 0.927 1.149 1.00 0.00 H new ATOM 898 N VAL A 61 5.895 -2.781 -2.343 1.00 0.00 N ATOM 899 CA VAL A 61 6.857 -2.851 -3.433 1.00 0.00 C ATOM 900 C VAL A 61 7.827 -1.670 -3.463 1.00 0.00 C ATOM 901 O VAL A 61 9.018 -1.845 -3.721 1.00 0.00 O ATOM 902 CB VAL A 61 6.132 -2.921 -4.784 1.00 0.00 C ATOM 903 CG1 VAL A 61 5.177 -1.749 -4.926 1.00 0.00 C ATOM 904 CG2 VAL A 61 7.130 -2.943 -5.929 1.00 0.00 C ATOM 0 H VAL A 61 4.923 -2.875 -2.637 1.00 0.00 H new ATOM 0 HA VAL A 61 7.439 -3.756 -3.257 1.00 0.00 H new ATOM 0 HB VAL A 61 5.556 -3.845 -4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.668 -1.809 -5.888 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.440 -1.781 -4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.736 -0.815 -4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 61 6.595 -2.993 -6.877 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.736 -2.037 -5.901 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.777 -3.815 -5.831 1.00 0.00 H new ATOM 914 N ASN A 62 7.321 -0.470 -3.235 1.00 0.00 N ATOM 915 CA ASN A 62 8.166 0.721 -3.274 1.00 0.00 C ATOM 916 C ASN A 62 9.228 0.686 -2.194 1.00 0.00 C ATOM 917 O ASN A 62 10.383 1.045 -2.420 1.00 0.00 O ATOM 918 CB ASN A 62 7.318 1.980 -3.128 1.00 0.00 C ATOM 919 CG ASN A 62 7.973 3.194 -3.752 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.411 4.106 -3.053 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.039 3.211 -5.076 1.00 0.00 N ATOM 0 H ASN A 62 6.340 -0.291 -3.023 1.00 0.00 H new ATOM 0 HA ASN A 62 8.668 0.736 -4.241 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.346 1.816 -3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.137 2.172 -2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.467 4.003 -5.555 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.662 2.432 -5.615 1.00 0.00 H new ATOM 928 N CYS A 63 8.825 0.244 -1.028 1.00 0.00 N ATOM 929 CA CYS A 63 9.713 0.138 0.104 1.00 0.00 C ATOM 930 C CYS A 63 10.736 -0.961 -0.140 1.00 0.00 C ATOM 931 O CYS A 63 11.916 -0.822 0.186 1.00 0.00 O ATOM 932 CB CYS A 63 8.888 -0.135 1.353 1.00 0.00 C ATOM 933 SG CYS A 63 8.197 1.365 2.088 1.00 0.00 S ATOM 0 H CYS A 63 7.868 -0.054 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 63 10.259 1.071 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.076 -0.817 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.512 -0.640 2.090 1.00 0.00 H new ATOM 0 HG CYS A 63 6.918 1.409 1.862 1.00 0.00 H new