USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 36 CYS SG : rot 167:sc= 2.01 USER MOD Set 1.2: A 47 CYS SG : rot -96:sc= 1.43 USER MOD Set 2.1: A 23 CYS SG : rot -140:sc= -2.87! USER MOD Set 2.2: A 26 CYS SG : rot 32:sc= -0.215 USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -1.63 (180deg=-2.76!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.0332 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.0589 (180deg=-0.314) USER MOD Single : A 35 THR OG1 : rot 99:sc= 1.25 USER MOD Single : A 40 ASN : amide:sc= -0.52 K(o=-0.52,f=-3.9!) USER MOD Single : A 42 GLN : amide:sc= -0.911! C(o=-0.91!,f=-4.2!) USER MOD Single : A 44 SER OG : rot 168:sc= 0.707 USER MOD Single : A 46 LYS NZ :NH3+ 143:sc= 0.00105 (180deg=-0.27) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -169:sc= -0.0258 (180deg=-0.173) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 90:sc= 0.205 USER MOD Single : A 58 MET CE :methyl -112:sc= -1.33 (180deg=-3.84!) USER MOD Single : A 59 LYS NZ :NH3+ -122:sc= -1.85! (180deg=-3.71!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -1.120 6.534 -5.455 1.00 0.00 N ATOM 301 CA PRO A 20 -1.946 7.484 -6.188 1.00 0.00 C ATOM 302 C PRO A 20 -1.232 8.047 -7.416 1.00 0.00 C ATOM 303 O PRO A 20 -1.699 7.891 -8.545 1.00 0.00 O ATOM 304 CB PRO A 20 -2.197 8.580 -5.154 1.00 0.00 C ATOM 305 CG PRO A 20 -1.004 8.556 -4.248 1.00 0.00 C ATOM 306 CD PRO A 20 -0.356 7.197 -4.382 1.00 0.00 C ATOM 0 HA PRO A 20 -2.856 7.030 -6.582 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.307 9.553 -5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.116 8.392 -4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.301 9.344 -4.519 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.303 8.737 -3.216 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.700 7.283 -4.640 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -0.411 6.636 -3.449 1.00 0.00 H new ATOM 314 N LYS A 21 -0.096 8.698 -7.184 1.00 0.00 N ATOM 315 CA LYS A 21 0.699 9.281 -8.260 1.00 0.00 C ATOM 316 C LYS A 21 2.065 9.711 -7.726 1.00 0.00 C ATOM 317 O LYS A 21 2.270 10.881 -7.401 1.00 0.00 O ATOM 318 CB LYS A 21 -0.030 10.478 -8.878 1.00 0.00 C ATOM 319 CG LYS A 21 0.669 11.054 -10.103 1.00 0.00 C ATOM 320 CD LYS A 21 0.615 10.099 -11.288 1.00 0.00 C ATOM 321 CE LYS A 21 -0.677 10.250 -12.078 1.00 0.00 C ATOM 322 NZ LYS A 21 -1.875 9.867 -11.279 1.00 0.00 N ATOM 0 H LYS A 21 0.297 8.836 -6.253 1.00 0.00 H new ATOM 0 HA LYS A 21 0.843 8.528 -9.035 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.039 10.174 -9.156 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.129 11.260 -8.125 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.201 12.000 -10.377 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.709 11.272 -9.859 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.466 10.285 -11.944 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.705 9.073 -10.932 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.779 11.283 -12.410 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.627 9.631 -12.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.641 9.576 -11.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.633 9.077 -10.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.189 10.680 -10.712 1.00 0.00 H new ATOM 336 N PRO A 22 3.014 8.759 -7.615 1.00 0.00 N ATOM 337 CA PRO A 22 4.361 9.033 -7.105 1.00 0.00 C ATOM 338 C PRO A 22 4.969 10.305 -7.683 1.00 0.00 C ATOM 339 O PRO A 22 5.101 10.447 -8.898 1.00 0.00 O ATOM 340 CB PRO A 22 5.155 7.810 -7.555 1.00 0.00 C ATOM 341 CG PRO A 22 4.154 6.708 -7.576 1.00 0.00 C ATOM 342 CD PRO A 22 2.847 7.337 -7.981 1.00 0.00 C ATOM 0 HA PRO A 22 4.360 9.195 -6.027 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.598 7.964 -8.539 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.972 7.592 -6.868 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.446 5.930 -8.281 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.073 6.237 -6.596 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.659 7.218 -9.048 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.005 6.885 -7.456 1.00 0.00 H new ATOM 350 N CYS A 23 5.333 11.230 -6.799 1.00 0.00 N ATOM 351 CA CYS A 23 5.932 12.493 -7.215 1.00 0.00 C ATOM 352 C CYS A 23 7.454 12.447 -7.086 1.00 0.00 C ATOM 353 O CYS A 23 8.047 11.369 -7.045 1.00 0.00 O ATOM 354 CB CYS A 23 5.356 13.645 -6.389 1.00 0.00 C ATOM 355 SG CYS A 23 5.163 13.265 -4.633 1.00 0.00 S ATOM 0 H CYS A 23 5.223 11.128 -5.790 1.00 0.00 H new ATOM 0 HA CYS A 23 5.691 12.658 -8.265 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.006 14.514 -6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.385 13.923 -6.799 1.00 0.00 H new ATOM 0 HG CYS A 23 4.048 13.773 -4.199 1.00 0.00 H new ATOM 361 N CYS A 24 8.082 13.618 -7.025 1.00 0.00 N ATOM 362 CA CYS A 24 9.537 13.702 -6.918 1.00 0.00 C ATOM 363 C CYS A 24 10.007 13.627 -5.467 1.00 0.00 C ATOM 364 O CYS A 24 11.191 13.414 -5.206 1.00 0.00 O ATOM 365 CB CYS A 24 10.037 14.999 -7.557 1.00 0.00 C ATOM 366 SG CYS A 24 9.396 16.501 -6.782 1.00 0.00 S ATOM 0 H CYS A 24 7.608 14.521 -7.048 1.00 0.00 H new ATOM 0 HA CYS A 24 9.954 12.846 -7.448 1.00 0.00 H new ATOM 0 HB2 CYS A 24 11.126 15.017 -7.512 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.761 15.001 -8.612 1.00 0.00 H new ATOM 0 HG CYS A 24 9.878 17.543 -7.391 1.00 0.00 H new ATOM 372 N VAL A 25 9.084 13.802 -4.525 1.00 0.00 N ATOM 373 CA VAL A 25 9.432 13.755 -3.108 1.00 0.00 C ATOM 374 C VAL A 25 9.869 12.352 -2.698 1.00 0.00 C ATOM 375 O VAL A 25 10.600 12.180 -1.722 1.00 0.00 O ATOM 376 CB VAL A 25 8.258 14.202 -2.210 1.00 0.00 C ATOM 377 CG1 VAL A 25 7.611 15.463 -2.760 1.00 0.00 C ATOM 378 CG2 VAL A 25 7.233 13.088 -2.058 1.00 0.00 C ATOM 0 H VAL A 25 8.097 13.976 -4.715 1.00 0.00 H new ATOM 0 HA VAL A 25 10.260 14.450 -2.968 1.00 0.00 H new ATOM 0 HB VAL A 25 8.656 14.428 -1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.786 15.761 -2.113 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.350 16.264 -2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.233 15.270 -3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.417 13.429 -1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.840 12.819 -3.038 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.707 12.217 -1.605 1.00 0.00 H new ATOM 388 N CYS A 26 9.417 11.354 -3.450 1.00 0.00 N ATOM 389 CA CYS A 26 9.759 9.966 -3.165 1.00 0.00 C ATOM 390 C CYS A 26 10.119 9.218 -4.444 1.00 0.00 C ATOM 391 O CYS A 26 9.392 9.280 -5.437 1.00 0.00 O ATOM 392 CB CYS A 26 8.594 9.268 -2.462 1.00 0.00 C ATOM 393 SG CYS A 26 7.036 9.328 -3.377 1.00 0.00 S ATOM 0 H CYS A 26 8.813 11.481 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 26 10.629 9.960 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.861 8.226 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.446 9.727 -1.484 1.00 0.00 H new ATOM 0 HG CYS A 26 7.282 9.317 -4.654 1.00 0.00 H new ATOM 399 N LYS A 27 11.245 8.512 -4.412 1.00 0.00 N ATOM 400 CA LYS A 27 11.705 7.749 -5.568 1.00 0.00 C ATOM 401 C LYS A 27 12.833 6.781 -5.187 1.00 0.00 C ATOM 402 O LYS A 27 12.767 5.597 -5.519 1.00 0.00 O ATOM 403 CB LYS A 27 12.162 8.688 -6.691 1.00 0.00 C ATOM 404 CG LYS A 27 12.587 7.964 -7.958 1.00 0.00 C ATOM 405 CD LYS A 27 12.978 8.940 -9.058 1.00 0.00 C ATOM 406 CE LYS A 27 14.260 9.684 -8.719 1.00 0.00 C ATOM 407 NZ LYS A 27 14.623 10.672 -9.774 1.00 0.00 N ATOM 0 H LYS A 27 11.856 8.452 -3.598 1.00 0.00 H new ATOM 0 HA LYS A 27 10.863 7.158 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.351 9.375 -6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.995 9.292 -6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.429 7.308 -7.737 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.771 7.330 -8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.108 8.399 -9.995 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.171 9.656 -9.213 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.140 10.198 -7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.073 8.969 -8.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.502 11.159 -9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.762 10.178 -10.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.858 11.370 -9.874 1.00 0.00 H new ATOM 421 N PRO A 28 13.890 7.259 -4.487 1.00 0.00 N ATOM 422 CA PRO A 28 15.007 6.397 -4.077 1.00 0.00 C ATOM 423 C PRO A 28 14.552 5.261 -3.169 1.00 0.00 C ATOM 424 O PRO A 28 15.127 4.173 -3.184 1.00 0.00 O ATOM 425 CB PRO A 28 15.944 7.342 -3.316 1.00 0.00 C ATOM 426 CG PRO A 28 15.563 8.711 -3.765 1.00 0.00 C ATOM 427 CD PRO A 28 14.090 8.653 -4.048 1.00 0.00 C ATOM 0 HA PRO A 28 15.478 5.915 -4.933 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.824 7.233 -2.238 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.989 7.129 -3.543 1.00 0.00 H new ATOM 0 HG2 PRO A 28 15.785 9.451 -2.996 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.121 9.000 -4.655 1.00 0.00 H new ATOM 0 HD2 PRO A 28 13.500 8.885 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.799 9.365 -4.821 1.00 0.00 H new ATOM 435 N GLU A 29 13.514 5.522 -2.377 1.00 0.00 N ATOM 436 CA GLU A 29 12.978 4.523 -1.458 1.00 0.00 C ATOM 437 C GLU A 29 12.536 3.271 -2.209 1.00 0.00 C ATOM 438 O GLU A 29 12.919 2.156 -1.856 1.00 0.00 O ATOM 439 CB GLU A 29 11.796 5.102 -0.678 1.00 0.00 C ATOM 440 CG GLU A 29 12.134 6.362 0.102 1.00 0.00 C ATOM 441 CD GLU A 29 10.930 6.946 0.814 1.00 0.00 C ATOM 442 OE1 GLU A 29 10.671 6.544 1.969 1.00 0.00 O ATOM 443 OE2 GLU A 29 10.245 7.803 0.218 1.00 0.00 O ATOM 0 H GLU A 29 13.028 6.418 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 29 13.769 4.247 -0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.987 5.323 -1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.424 4.346 0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.910 6.135 0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.546 7.107 -0.579 1.00 0.00 H new ATOM 450 N LYS A 30 11.727 3.467 -3.246 1.00 0.00 N ATOM 451 CA LYS A 30 11.226 2.357 -4.049 1.00 0.00 C ATOM 452 C LYS A 30 12.372 1.547 -4.645 1.00 0.00 C ATOM 453 O LYS A 30 12.304 0.320 -4.718 1.00 0.00 O ATOM 454 CB LYS A 30 10.326 2.878 -5.171 1.00 0.00 C ATOM 455 CG LYS A 30 9.038 3.513 -4.675 1.00 0.00 C ATOM 456 CD LYS A 30 8.201 4.055 -5.824 1.00 0.00 C ATOM 457 CE LYS A 30 7.685 2.938 -6.719 1.00 0.00 C ATOM 458 NZ LYS A 30 6.819 1.982 -5.973 1.00 0.00 N ATOM 0 H LYS A 30 11.404 4.386 -3.550 1.00 0.00 H new ATOM 0 HA LYS A 30 10.647 1.706 -3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.879 3.611 -5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.080 2.053 -5.840 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.459 2.776 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.273 4.321 -3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.359 4.621 -5.426 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.800 4.748 -6.415 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.121 3.368 -7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.529 2.401 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.276 1.406 -6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.412 1.361 -5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.163 2.511 -5.363 1.00 0.00 H new ATOM 472 N GLU A 31 13.421 2.241 -5.071 1.00 0.00 N ATOM 473 CA GLU A 31 14.580 1.584 -5.663 1.00 0.00 C ATOM 474 C GLU A 31 15.266 0.671 -4.651 1.00 0.00 C ATOM 475 O GLU A 31 15.633 -0.459 -4.973 1.00 0.00 O ATOM 476 CB GLU A 31 15.569 2.626 -6.184 1.00 0.00 C ATOM 477 CG GLU A 31 14.995 3.519 -7.272 1.00 0.00 C ATOM 478 CD GLU A 31 15.998 4.531 -7.789 1.00 0.00 C ATOM 479 OE1 GLU A 31 16.731 4.204 -8.745 1.00 0.00 O ATOM 480 OE2 GLU A 31 16.051 5.650 -7.237 1.00 0.00 O ATOM 0 H GLU A 31 13.493 3.257 -5.018 1.00 0.00 H new ATOM 0 HA GLU A 31 14.235 0.973 -6.497 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.900 3.248 -5.352 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.451 2.116 -6.572 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.650 2.900 -8.100 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.123 4.044 -6.882 1.00 0.00 H new ATOM 487 N GLU A 32 15.432 1.166 -3.430 1.00 0.00 N ATOM 488 CA GLU A 32 16.077 0.396 -2.371 1.00 0.00 C ATOM 489 C GLU A 32 15.279 -0.863 -2.043 1.00 0.00 C ATOM 490 O GLU A 32 15.848 -1.940 -1.866 1.00 0.00 O ATOM 491 CB GLU A 32 16.240 1.254 -1.116 1.00 0.00 C ATOM 492 CG GLU A 32 17.158 2.451 -1.311 1.00 0.00 C ATOM 493 CD GLU A 32 18.565 2.048 -1.707 1.00 0.00 C ATOM 494 OE1 GLU A 32 19.391 1.809 -0.801 1.00 0.00 O ATOM 495 OE2 GLU A 32 18.841 1.972 -2.923 1.00 0.00 O ATOM 0 H GLU A 32 15.129 2.098 -3.148 1.00 0.00 H new ATOM 0 HA GLU A 32 17.062 0.093 -2.727 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.259 1.607 -0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.632 0.633 -0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.741 3.103 -2.079 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.196 3.029 -0.388 1.00 0.00 H new ATOM 502 N ARG A 33 13.959 -0.719 -1.960 1.00 0.00 N ATOM 503 CA ARG A 33 13.083 -1.845 -1.649 1.00 0.00 C ATOM 504 C ARG A 33 13.209 -2.948 -2.698 1.00 0.00 C ATOM 505 O ARG A 33 13.485 -4.103 -2.369 1.00 0.00 O ATOM 506 CB ARG A 33 11.630 -1.376 -1.557 1.00 0.00 C ATOM 507 CG ARG A 33 10.644 -2.495 -1.263 1.00 0.00 C ATOM 508 CD ARG A 33 9.218 -1.977 -1.189 1.00 0.00 C ATOM 509 NE ARG A 33 8.252 -3.058 -1.022 1.00 0.00 N ATOM 510 CZ ARG A 33 6.934 -2.886 -1.090 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.428 -1.679 -1.308 1.00 0.00 N ATOM 512 NH2 ARG A 33 6.122 -3.923 -0.933 1.00 0.00 N ATOM 0 H ARG A 33 13.473 0.166 -2.104 1.00 0.00 H new ATOM 0 HA ARG A 33 13.390 -2.253 -0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.551 -0.619 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.352 -0.896 -2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.715 -3.257 -2.039 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.907 -2.975 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.129 -1.279 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.987 -1.421 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 33 8.607 -3.998 -0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.050 -0.879 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.417 -1.551 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.508 -4.851 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.112 -3.792 -0.985 1.00 0.00 H new ATOM 526 N ASP A 34 13.006 -2.583 -3.960 1.00 0.00 N ATOM 527 CA ASP A 34 13.088 -3.536 -5.063 1.00 0.00 C ATOM 528 C ASP A 34 14.448 -4.229 -5.097 1.00 0.00 C ATOM 529 O ASP A 34 14.529 -5.447 -5.266 1.00 0.00 O ATOM 530 CB ASP A 34 12.832 -2.826 -6.393 1.00 0.00 C ATOM 531 CG ASP A 34 12.943 -3.761 -7.581 1.00 0.00 C ATOM 532 OD1 ASP A 34 11.922 -4.382 -7.946 1.00 0.00 O ATOM 533 OD2 ASP A 34 14.051 -3.871 -8.148 1.00 0.00 O ATOM 0 H ASP A 34 12.782 -1.630 -4.246 1.00 0.00 H new ATOM 0 HA ASP A 34 12.323 -4.296 -4.906 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.838 -2.380 -6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.546 -2.010 -6.509 1.00 0.00 H new ATOM 538 N THR A 35 15.510 -3.448 -4.935 1.00 0.00 N ATOM 539 CA THR A 35 16.866 -3.987 -4.953 1.00 0.00 C ATOM 540 C THR A 35 17.047 -5.060 -3.883 1.00 0.00 C ATOM 541 O THR A 35 17.606 -6.125 -4.147 1.00 0.00 O ATOM 542 CB THR A 35 17.914 -2.879 -4.736 1.00 0.00 C ATOM 543 OG1 THR A 35 17.757 -1.856 -5.725 1.00 0.00 O ATOM 544 CG2 THR A 35 19.325 -3.446 -4.807 1.00 0.00 C ATOM 0 H THR A 35 15.459 -2.440 -4.790 1.00 0.00 H new ATOM 0 HA THR A 35 17.016 -4.431 -5.937 1.00 0.00 H new ATOM 0 HB THR A 35 17.759 -2.453 -3.745 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.251 -1.108 -5.345 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.047 -2.645 -4.651 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.452 -4.204 -4.034 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.488 -3.895 -5.787 1.00 0.00 H new ATOM 552 N CYS A 36 16.568 -4.773 -2.678 1.00 0.00 N ATOM 553 CA CYS A 36 16.679 -5.712 -1.566 1.00 0.00 C ATOM 554 C CYS A 36 15.949 -7.014 -1.878 1.00 0.00 C ATOM 555 O CYS A 36 16.466 -8.101 -1.623 1.00 0.00 O ATOM 556 CB CYS A 36 16.112 -5.088 -0.289 1.00 0.00 C ATOM 557 SG CYS A 36 16.271 -6.137 1.175 1.00 0.00 S ATOM 0 H CYS A 36 16.099 -3.898 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 36 17.735 -5.937 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.620 -4.142 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.058 -4.858 -0.446 1.00 0.00 H new ATOM 0 HG CYS A 36 16.028 -5.434 2.241 1.00 0.00 H new ATOM 563 N ILE A 37 14.747 -6.895 -2.430 1.00 0.00 N ATOM 564 CA ILE A 37 13.945 -8.062 -2.775 1.00 0.00 C ATOM 565 C ILE A 37 14.538 -8.803 -3.972 1.00 0.00 C ATOM 566 O ILE A 37 14.271 -9.988 -4.178 1.00 0.00 O ATOM 567 CB ILE A 37 12.486 -7.662 -3.090 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.876 -6.914 -1.900 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.652 -8.888 -3.434 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.488 -6.372 -2.167 1.00 0.00 C ATOM 0 H ILE A 37 14.306 -6.001 -2.648 1.00 0.00 H new ATOM 0 HA ILE A 37 13.952 -8.724 -1.909 1.00 0.00 H new ATOM 0 HB ILE A 37 12.488 -7.001 -3.956 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.835 -7.586 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.532 -6.088 -1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.629 -8.582 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.077 -9.384 -4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.653 -9.577 -2.590 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.122 -5.856 -1.280 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.525 -5.674 -3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.816 -7.195 -2.410 1.00 0.00 H new ATOM 582 N LEU A 38 15.352 -8.100 -4.754 1.00 0.00 N ATOM 583 CA LEU A 38 15.978 -8.692 -5.933 1.00 0.00 C ATOM 584 C LEU A 38 17.132 -9.615 -5.544 1.00 0.00 C ATOM 585 O LEU A 38 17.199 -10.759 -5.992 1.00 0.00 O ATOM 586 CB LEU A 38 16.482 -7.591 -6.874 1.00 0.00 C ATOM 587 CG LEU A 38 16.425 -7.922 -8.371 1.00 0.00 C ATOM 588 CD1 LEU A 38 17.270 -9.147 -8.691 1.00 0.00 C ATOM 589 CD2 LEU A 38 14.986 -8.136 -8.816 1.00 0.00 C ATOM 0 H LEU A 38 15.593 -7.122 -4.594 1.00 0.00 H new ATOM 0 HA LEU A 38 15.225 -9.289 -6.448 1.00 0.00 H new ATOM 0 HB2 LEU A 38 15.895 -6.690 -6.697 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.514 -7.357 -6.611 1.00 0.00 H new ATOM 0 HG LEU A 38 16.836 -7.075 -8.920 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.212 -9.360 -9.758 1.00 0.00 H new ATOM 0 HD12 LEU A 38 18.307 -8.956 -8.415 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.897 -10.003 -8.129 1.00 0.00 H new ATOM 0 HD21 LEU A 38 14.965 -8.370 -9.880 1.00 0.00 H new ATOM 0 HD22 LEU A 38 14.551 -8.963 -8.254 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.410 -7.229 -8.632 1.00 0.00 H new ATOM 601 N PHE A 39 18.040 -9.112 -4.711 1.00 0.00 N ATOM 602 CA PHE A 39 19.194 -9.896 -4.278 1.00 0.00 C ATOM 603 C PHE A 39 18.828 -10.866 -3.158 1.00 0.00 C ATOM 604 O PHE A 39 19.113 -12.060 -3.246 1.00 0.00 O ATOM 605 CB PHE A 39 20.323 -8.972 -3.818 1.00 0.00 C ATOM 606 CG PHE A 39 20.956 -8.197 -4.939 1.00 0.00 C ATOM 607 CD1 PHE A 39 21.957 -8.767 -5.708 1.00 0.00 C ATOM 608 CD2 PHE A 39 20.550 -6.904 -5.223 1.00 0.00 C ATOM 609 CE1 PHE A 39 22.544 -8.058 -6.741 1.00 0.00 C ATOM 610 CE2 PHE A 39 21.132 -6.191 -6.254 1.00 0.00 C ATOM 611 CZ PHE A 39 22.130 -6.769 -7.014 1.00 0.00 C ATOM 0 H PHE A 39 18.000 -8.169 -4.324 1.00 0.00 H new ATOM 0 HA PHE A 39 19.532 -10.481 -5.133 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.932 -8.273 -3.079 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.089 -9.567 -3.320 1.00 0.00 H new ATOM 0 HD1 PHE A 39 22.283 -9.775 -5.499 1.00 0.00 H new ATOM 0 HD2 PHE A 39 19.770 -6.448 -4.632 1.00 0.00 H new ATOM 0 HE1 PHE A 39 23.325 -8.512 -7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.807 -5.183 -6.465 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.586 -6.214 -7.820 1.00 0.00 H new ATOM 621 N ASN A 40 18.197 -10.348 -2.110 1.00 0.00 N ATOM 622 CA ASN A 40 17.803 -11.175 -0.973 1.00 0.00 C ATOM 623 C ASN A 40 16.597 -12.043 -1.316 1.00 0.00 C ATOM 624 O ASN A 40 16.687 -13.271 -1.322 1.00 0.00 O ATOM 625 CB ASN A 40 17.483 -10.296 0.239 1.00 0.00 C ATOM 626 CG ASN A 40 18.661 -9.440 0.665 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.493 -9.054 -0.156 1.00 0.00 O ATOM 628 ND2 ASN A 40 18.735 -9.135 1.954 1.00 0.00 N ATOM 0 H ASN A 40 17.948 -9.363 -2.023 1.00 0.00 H new ATOM 0 HA ASN A 40 18.640 -11.830 -0.730 1.00 0.00 H new ATOM 0 HB2 ASN A 40 16.637 -9.651 0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 40 17.178 -10.929 1.072 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.503 -8.559 2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.024 -9.476 2.600 1.00 0.00 H new ATOM 635 N GLY A 41 15.470 -11.399 -1.599 1.00 0.00 N ATOM 636 CA GLY A 41 14.262 -12.129 -1.940 1.00 0.00 C ATOM 637 C GLY A 41 13.011 -11.464 -1.405 1.00 0.00 C ATOM 638 O GLY A 41 13.081 -10.403 -0.783 1.00 0.00 O ATOM 0 H GLY A 41 15.371 -10.384 -1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.188 -12.216 -3.024 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.329 -13.142 -1.543 1.00 0.00 H new ATOM 642 N GLN A 42 11.863 -12.089 -1.646 1.00 0.00 N ATOM 643 CA GLN A 42 10.588 -11.553 -1.184 1.00 0.00 C ATOM 644 C GLN A 42 10.550 -11.483 0.339 1.00 0.00 C ATOM 645 O GLN A 42 9.718 -10.785 0.919 1.00 0.00 O ATOM 646 CB GLN A 42 9.426 -12.408 -1.699 1.00 0.00 C ATOM 647 CG GLN A 42 9.389 -13.814 -1.119 1.00 0.00 C ATOM 648 CD GLN A 42 10.505 -14.697 -1.646 1.00 0.00 C ATOM 649 OE1 GLN A 42 10.940 -14.552 -2.788 1.00 0.00 O ATOM 650 NE2 GLN A 42 10.974 -15.618 -0.813 1.00 0.00 N ATOM 0 H GLN A 42 11.790 -12.968 -2.159 1.00 0.00 H new ATOM 0 HA GLN A 42 10.484 -10.543 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 42 8.487 -11.905 -1.467 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.491 -12.475 -2.785 1.00 0.00 H new ATOM 0 HG2 GLN A 42 9.460 -13.756 -0.033 1.00 0.00 H new ATOM 0 HG3 GLN A 42 8.428 -14.273 -1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.584 -15.703 0.125 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.725 -16.241 -1.111 1.00 0.00 H new ATOM 659 N ASP A 43 11.460 -12.211 0.980 1.00 0.00 N ATOM 660 CA ASP A 43 11.535 -12.232 2.435 1.00 0.00 C ATOM 661 C ASP A 43 12.955 -12.541 2.899 1.00 0.00 C ATOM 662 O ASP A 43 13.711 -11.635 3.247 1.00 0.00 O ATOM 663 CB ASP A 43 10.561 -13.267 3.003 1.00 0.00 C ATOM 664 CG ASP A 43 10.591 -13.320 4.517 1.00 0.00 C ATOM 665 OD1 ASP A 43 9.819 -12.572 5.153 1.00 0.00 O ATOM 666 OD2 ASP A 43 11.386 -14.110 5.069 1.00 0.00 O ATOM 0 H ASP A 43 12.155 -12.794 0.513 1.00 0.00 H new ATOM 0 HA ASP A 43 11.257 -11.245 2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.550 -13.031 2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.807 -14.251 2.603 1.00 0.00 H new ATOM 671 N SER A 44 13.310 -13.826 2.888 1.00 0.00 N ATOM 672 CA SER A 44 14.633 -14.274 3.304 1.00 0.00 C ATOM 673 C SER A 44 15.031 -13.669 4.650 1.00 0.00 C ATOM 674 O SER A 44 14.744 -14.238 5.704 1.00 0.00 O ATOM 675 CB SER A 44 15.663 -13.922 2.234 1.00 0.00 C ATOM 676 OG SER A 44 15.207 -14.295 0.946 1.00 0.00 O ATOM 0 H SER A 44 12.690 -14.580 2.592 1.00 0.00 H new ATOM 0 HA SER A 44 14.601 -15.357 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.864 -12.851 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.604 -14.427 2.451 1.00 0.00 H new ATOM 0 HG SER A 44 15.783 -13.889 0.265 1.00 0.00 H new ATOM 682 N GLU A 45 15.691 -12.514 4.609 1.00 0.00 N ATOM 683 CA GLU A 45 16.123 -11.836 5.826 1.00 0.00 C ATOM 684 C GLU A 45 15.100 -10.786 6.245 1.00 0.00 C ATOM 685 O GLU A 45 15.446 -9.767 6.844 1.00 0.00 O ATOM 686 CB GLU A 45 17.490 -11.185 5.610 1.00 0.00 C ATOM 687 CG GLU A 45 18.554 -12.159 5.131 1.00 0.00 C ATOM 688 CD GLU A 45 19.905 -11.501 4.934 1.00 0.00 C ATOM 689 OE1 GLU A 45 20.101 -10.850 3.887 1.00 0.00 O ATOM 690 OE2 GLU A 45 20.768 -11.641 5.826 1.00 0.00 O ATOM 0 H GLU A 45 15.938 -12.029 3.746 1.00 0.00 H new ATOM 0 HA GLU A 45 16.206 -12.575 6.623 1.00 0.00 H new ATOM 0 HB2 GLU A 45 17.390 -10.381 4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.819 -10.730 6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.651 -12.969 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 45 18.233 -12.608 4.191 1.00 0.00 H new ATOM 697 N LYS A 46 13.835 -11.051 5.926 1.00 0.00 N ATOM 698 CA LYS A 46 12.746 -10.141 6.260 1.00 0.00 C ATOM 699 C LYS A 46 12.941 -8.783 5.596 1.00 0.00 C ATOM 700 O LYS A 46 13.536 -7.874 6.176 1.00 0.00 O ATOM 701 CB LYS A 46 12.621 -9.974 7.775 1.00 0.00 C ATOM 702 CG LYS A 46 12.113 -11.220 8.482 1.00 0.00 C ATOM 703 CD LYS A 46 13.209 -12.259 8.654 1.00 0.00 C ATOM 704 CE LYS A 46 12.658 -13.561 9.210 1.00 0.00 C ATOM 705 NZ LYS A 46 11.738 -14.230 8.250 1.00 0.00 N ATOM 0 H LYS A 46 13.540 -11.894 5.434 1.00 0.00 H new ATOM 0 HA LYS A 46 11.823 -10.579 5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.595 -9.705 8.185 1.00 0.00 H new ATOM 0 HB3 LYS A 46 11.946 -9.145 7.987 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.715 -10.946 9.459 1.00 0.00 H new ATOM 0 HG3 LYS A 46 11.290 -11.651 7.912 1.00 0.00 H new ATOM 0 HD2 LYS A 46 13.689 -12.446 7.693 1.00 0.00 H new ATOM 0 HD3 LYS A 46 13.977 -11.872 9.324 1.00 0.00 H new ATOM 0 HE2 LYS A 46 13.483 -14.232 9.449 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.128 -13.362 10.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.868 -15.260 8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.754 -13.992 8.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.948 -13.906 7.284 1.00 0.00 H new ATOM 719 N CYS A 47 12.442 -8.657 4.369 1.00 0.00 N ATOM 720 CA CYS A 47 12.551 -7.411 3.620 1.00 0.00 C ATOM 721 C CYS A 47 11.322 -6.540 3.847 1.00 0.00 C ATOM 722 O CYS A 47 11.124 -5.534 3.164 1.00 0.00 O ATOM 723 CB CYS A 47 12.715 -7.702 2.127 1.00 0.00 C ATOM 724 SG CYS A 47 14.158 -8.716 1.727 1.00 0.00 S ATOM 0 H CYS A 47 11.958 -9.405 3.873 1.00 0.00 H new ATOM 0 HA CYS A 47 13.430 -6.874 3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.819 -8.206 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.788 -6.757 1.589 1.00 0.00 H new ATOM 0 HG CYS A 47 15.145 -7.947 1.375 1.00 0.00 H new ATOM 730 N LYS A 48 10.499 -6.934 4.816 1.00 0.00 N ATOM 731 CA LYS A 48 9.288 -6.193 5.142 1.00 0.00 C ATOM 732 C LYS A 48 9.629 -4.861 5.803 1.00 0.00 C ATOM 733 O LYS A 48 8.837 -3.918 5.766 1.00 0.00 O ATOM 734 CB LYS A 48 8.397 -7.019 6.072 1.00 0.00 C ATOM 735 CG LYS A 48 9.061 -7.369 7.395 1.00 0.00 C ATOM 736 CD LYS A 48 8.153 -8.215 8.275 1.00 0.00 C ATOM 737 CE LYS A 48 6.925 -7.438 8.725 1.00 0.00 C ATOM 738 NZ LYS A 48 6.081 -8.228 9.664 1.00 0.00 N ATOM 0 H LYS A 48 10.651 -7.764 5.389 1.00 0.00 H new ATOM 0 HA LYS A 48 8.752 -5.994 4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.480 -6.465 6.270 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.110 -7.940 5.564 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.989 -7.909 7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.327 -6.453 7.922 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.841 -9.104 7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.708 -8.557 9.149 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.238 -6.513 9.209 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.333 -7.157 7.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.255 -7.663 9.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.761 -9.099 9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.637 -8.474 10.508 1.00 0.00 H new ATOM 752 N GLU A 49 10.812 -4.795 6.407 1.00 0.00 N ATOM 753 CA GLU A 49 11.266 -3.587 7.080 1.00 0.00 C ATOM 754 C GLU A 49 11.172 -2.376 6.158 1.00 0.00 C ATOM 755 O GLU A 49 10.762 -1.295 6.578 1.00 0.00 O ATOM 756 CB GLU A 49 12.706 -3.768 7.557 1.00 0.00 C ATOM 757 CG GLU A 49 12.890 -4.930 8.520 1.00 0.00 C ATOM 758 CD GLU A 49 14.326 -5.082 8.983 1.00 0.00 C ATOM 759 OE1 GLU A 49 14.692 -4.452 9.997 1.00 0.00 O ATOM 760 OE2 GLU A 49 15.083 -5.832 8.333 1.00 0.00 O ATOM 0 H GLU A 49 11.475 -5.569 6.443 1.00 0.00 H new ATOM 0 HA GLU A 49 10.618 -3.411 7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.350 -3.920 6.691 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.037 -2.850 8.042 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.246 -4.784 9.387 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.569 -5.852 8.036 1.00 0.00 H new ATOM 767 N PHE A 50 11.552 -2.568 4.899 1.00 0.00 N ATOM 768 CA PHE A 50 11.514 -1.493 3.913 1.00 0.00 C ATOM 769 C PHE A 50 10.080 -1.057 3.625 1.00 0.00 C ATOM 770 O PHE A 50 9.824 0.112 3.338 1.00 0.00 O ATOM 771 CB PHE A 50 12.201 -1.937 2.619 1.00 0.00 C ATOM 772 CG PHE A 50 13.676 -2.185 2.780 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.139 -3.378 3.314 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.598 -1.225 2.395 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.494 -3.607 3.462 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.954 -1.449 2.541 1.00 0.00 C ATOM 777 CZ PHE A 50 16.403 -2.642 3.075 1.00 0.00 C ATOM 0 H PHE A 50 11.890 -3.459 4.537 1.00 0.00 H new ATOM 0 HA PHE A 50 12.050 -0.638 4.326 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.724 -2.848 2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 50 12.050 -1.174 1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.433 -4.137 3.618 1.00 0.00 H new ATOM 0 HD2 PHE A 50 14.253 -0.291 1.976 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.842 -4.540 3.880 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.662 -0.692 2.238 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.462 -2.819 3.189 1.00 0.00 H new ATOM 787 N ILE A 51 9.147 -2.003 3.699 1.00 0.00 N ATOM 788 CA ILE A 51 7.740 -1.712 3.444 1.00 0.00 C ATOM 789 C ILE A 51 7.146 -0.840 4.548 1.00 0.00 C ATOM 790 O ILE A 51 6.556 0.206 4.276 1.00 0.00 O ATOM 791 CB ILE A 51 6.912 -3.008 3.322 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.507 -3.915 2.242 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.455 -2.683 3.011 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.798 -5.246 2.103 1.00 0.00 C ATOM 0 H ILE A 51 9.340 -2.977 3.933 1.00 0.00 H new ATOM 0 HA ILE A 51 7.696 -1.171 2.499 1.00 0.00 H new ATOM 0 HB ILE A 51 6.947 -3.536 4.275 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.474 -3.395 1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.557 -4.096 2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.885 -3.609 2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.040 -2.072 3.812 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.397 -2.136 2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.276 -5.833 1.319 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.853 -5.788 3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.753 -5.076 1.843 1.00 0.00 H new ATOM 806 N GLU A 52 7.306 -1.276 5.794 1.00 0.00 N ATOM 807 CA GLU A 52 6.782 -0.534 6.937 1.00 0.00 C ATOM 808 C GLU A 52 7.425 0.846 7.037 1.00 0.00 C ATOM 809 O GLU A 52 6.741 1.838 7.287 1.00 0.00 O ATOM 810 CB GLU A 52 7.010 -1.314 8.232 1.00 0.00 C ATOM 811 CG GLU A 52 6.050 -2.479 8.420 1.00 0.00 C ATOM 812 CD GLU A 52 6.178 -3.528 7.333 1.00 0.00 C ATOM 813 OE1 GLU A 52 5.527 -3.372 6.278 1.00 0.00 O ATOM 814 OE2 GLU A 52 6.926 -4.507 7.539 1.00 0.00 O ATOM 0 H GLU A 52 7.794 -2.138 6.038 1.00 0.00 H new ATOM 0 HA GLU A 52 5.710 -0.403 6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.032 -1.692 8.243 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.912 -0.634 9.078 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.234 -2.943 9.389 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.027 -2.102 8.436 1.00 0.00 H new ATOM 821 N LYS A 53 8.739 0.905 6.842 1.00 0.00 N ATOM 822 CA LYS A 53 9.462 2.172 6.913 1.00 0.00 C ATOM 823 C LYS A 53 8.952 3.152 5.859 1.00 0.00 C ATOM 824 O LYS A 53 8.647 4.303 6.168 1.00 0.00 O ATOM 825 CB LYS A 53 10.965 1.947 6.727 1.00 0.00 C ATOM 826 CG LYS A 53 11.636 1.278 7.915 1.00 0.00 C ATOM 827 CD LYS A 53 13.129 1.108 7.685 1.00 0.00 C ATOM 828 CE LYS A 53 13.792 0.366 8.833 1.00 0.00 C ATOM 829 NZ LYS A 53 13.590 1.058 10.135 1.00 0.00 N ATOM 0 H LYS A 53 9.323 0.095 6.635 1.00 0.00 H new ATOM 0 HA LYS A 53 9.287 2.600 7.900 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.124 1.335 5.839 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.447 2.907 6.543 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.470 1.875 8.812 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.180 0.304 8.091 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.295 0.563 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.593 2.087 7.568 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.388 -0.644 8.893 1.00 0.00 H new ATOM 0 HE3 LYS A 53 14.860 0.271 8.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.206 0.629 10.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.826 2.066 10.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.597 0.963 10.428 1.00 0.00 H new ATOM 843 N TYR A 54 8.859 2.685 4.617 1.00 0.00 N ATOM 844 CA TYR A 54 8.387 3.520 3.514 1.00 0.00 C ATOM 845 C TYR A 54 7.009 4.102 3.818 1.00 0.00 C ATOM 846 O TYR A 54 6.841 5.319 3.893 1.00 0.00 O ATOM 847 CB TYR A 54 8.339 2.703 2.219 1.00 0.00 C ATOM 848 CG TYR A 54 7.758 3.450 1.038 1.00 0.00 C ATOM 849 CD1 TYR A 54 8.517 4.378 0.336 1.00 0.00 C ATOM 850 CD2 TYR A 54 6.451 3.223 0.622 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.991 5.059 -0.746 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.918 3.900 -0.459 1.00 0.00 C ATOM 853 CZ TYR A 54 6.691 4.816 -1.139 1.00 0.00 C ATOM 854 OH TYR A 54 6.164 5.493 -2.216 1.00 0.00 O ATOM 0 H TYR A 54 9.104 1.732 4.348 1.00 0.00 H new ATOM 0 HA TYR A 54 9.086 4.347 3.390 1.00 0.00 H new ATOM 0 HB2 TYR A 54 9.349 2.379 1.969 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.749 1.803 2.392 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.535 4.571 0.641 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.842 2.506 1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.595 5.777 -1.281 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.901 3.712 -0.769 1.00 0.00 H new ATOM 0 HH TYR A 54 5.239 5.206 -2.362 1.00 0.00 H new ATOM 864 N LYS A 55 6.032 3.220 4.002 1.00 0.00 N ATOM 865 CA LYS A 55 4.662 3.632 4.290 1.00 0.00 C ATOM 866 C LYS A 55 4.605 4.627 5.447 1.00 0.00 C ATOM 867 O LYS A 55 4.041 5.712 5.314 1.00 0.00 O ATOM 868 CB LYS A 55 3.805 2.406 4.612 1.00 0.00 C ATOM 869 CG LYS A 55 3.708 1.417 3.461 1.00 0.00 C ATOM 870 CD LYS A 55 2.956 0.156 3.861 1.00 0.00 C ATOM 871 CE LYS A 55 1.501 0.451 4.190 1.00 0.00 C ATOM 872 NZ LYS A 55 0.742 -0.789 4.511 1.00 0.00 N ATOM 0 H LYS A 55 6.165 2.210 3.956 1.00 0.00 H new ATOM 0 HA LYS A 55 4.269 4.129 3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.222 1.899 5.482 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.802 2.735 4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.204 1.889 2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.710 1.151 3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.006 -0.570 3.050 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.440 -0.298 4.726 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.452 1.136 5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.033 0.955 3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.245 -0.545 4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.767 -1.433 3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.173 -1.257 5.334 1.00 0.00 H new ATOM 886 N GLU A 56 5.191 4.251 6.579 1.00 0.00 N ATOM 887 CA GLU A 56 5.197 5.107 7.762 1.00 0.00 C ATOM 888 C GLU A 56 5.865 6.450 7.482 1.00 0.00 C ATOM 889 O GLU A 56 5.505 7.465 8.077 1.00 0.00 O ATOM 890 CB GLU A 56 5.906 4.407 8.924 1.00 0.00 C ATOM 891 CG GLU A 56 5.138 3.218 9.476 1.00 0.00 C ATOM 892 CD GLU A 56 5.860 2.534 10.619 1.00 0.00 C ATOM 893 OE1 GLU A 56 5.757 3.025 11.764 1.00 0.00 O ATOM 894 OE2 GLU A 56 6.531 1.511 10.372 1.00 0.00 O ATOM 0 H GLU A 56 5.669 3.358 6.703 1.00 0.00 H new ATOM 0 HA GLU A 56 4.158 5.296 8.034 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.888 4.072 8.591 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.070 5.127 9.726 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.158 3.551 9.818 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.968 2.497 8.676 1.00 0.00 H new ATOM 901 N CYS A 57 6.841 6.455 6.579 1.00 0.00 N ATOM 902 CA CYS A 57 7.550 7.683 6.235 1.00 0.00 C ATOM 903 C CYS A 57 6.795 8.473 5.173 1.00 0.00 C ATOM 904 O CYS A 57 7.072 9.652 4.950 1.00 0.00 O ATOM 905 CB CYS A 57 8.964 7.368 5.746 1.00 0.00 C ATOM 906 SG CYS A 57 10.068 6.740 7.034 1.00 0.00 S ATOM 0 H CYS A 57 7.158 5.627 6.075 1.00 0.00 H new ATOM 0 HA CYS A 57 7.615 8.293 7.136 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.904 6.633 4.944 1.00 0.00 H new ATOM 0 HB3 CYS A 57 9.399 8.272 5.319 1.00 0.00 H new ATOM 0 HG CYS A 57 9.985 5.444 7.082 1.00 0.00 H new ATOM 912 N MET A 58 5.840 7.819 4.518 1.00 0.00 N ATOM 913 CA MET A 58 5.052 8.465 3.476 1.00 0.00 C ATOM 914 C MET A 58 3.771 9.072 4.043 1.00 0.00 C ATOM 915 O MET A 58 3.633 10.293 4.115 1.00 0.00 O ATOM 916 CB MET A 58 4.710 7.461 2.374 1.00 0.00 C ATOM 917 CG MET A 58 5.919 6.966 1.594 1.00 0.00 C ATOM 918 SD MET A 58 6.408 8.085 0.264 1.00 0.00 S ATOM 919 CE MET A 58 7.377 9.296 1.158 1.00 0.00 C ATOM 0 H MET A 58 5.594 6.844 4.691 1.00 0.00 H new ATOM 0 HA MET A 58 5.652 9.272 3.055 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.203 6.606 2.820 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.007 7.923 1.681 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.757 6.836 2.278 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.696 5.986 1.173 1.00 0.00 H new ATOM 0 HE1 MET A 58 6.853 10.252 1.160 1.00 0.00 H new ATOM 0 HE2 MET A 58 7.522 8.960 2.185 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.347 9.415 0.675 1.00 0.00 H new ATOM 929 N LYS A 59 2.839 8.216 4.444 1.00 0.00 N ATOM 930 CA LYS A 59 1.569 8.679 4.992 1.00 0.00 C ATOM 931 C LYS A 59 1.740 9.229 6.406 1.00 0.00 C ATOM 932 O LYS A 59 0.911 10.004 6.883 1.00 0.00 O ATOM 933 CB LYS A 59 0.547 7.543 4.995 1.00 0.00 C ATOM 934 CG LYS A 59 0.828 6.472 6.036 1.00 0.00 C ATOM 935 CD LYS A 59 1.003 5.106 5.395 1.00 0.00 C ATOM 936 CE LYS A 59 1.016 3.998 6.436 1.00 0.00 C ATOM 937 NZ LYS A 59 2.098 4.189 7.440 1.00 0.00 N ATOM 0 H LYS A 59 2.937 7.202 4.401 1.00 0.00 H new ATOM 0 HA LYS A 59 1.207 9.486 4.355 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.445 7.959 5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.527 7.081 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.728 6.732 6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.008 6.436 6.753 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.195 4.930 4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.934 5.085 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.052 3.966 6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.147 3.036 5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.722 3.357 7.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.650 5.036 7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.678 4.307 8.384 1.00 0.00 H new ATOM 951 N GLY A 60 2.818 8.827 7.070 1.00 0.00 N ATOM 952 CA GLY A 60 3.071 9.291 8.423 1.00 0.00 C ATOM 953 C GLY A 60 3.297 10.789 8.495 1.00 0.00 C ATOM 954 O GLY A 60 2.597 11.492 9.224 1.00 0.00 O ATOM 0 H GLY A 60 3.521 8.189 6.697 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.226 9.024 9.058 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.945 8.776 8.822 1.00 0.00 H new ATOM 958 N TYR A 61 4.275 11.277 7.738 1.00 0.00 N ATOM 959 CA TYR A 61 4.594 12.701 7.726 1.00 0.00 C ATOM 960 C TYR A 61 5.178 13.114 6.377 1.00 0.00 C ATOM 961 O TYR A 61 5.501 14.282 6.159 1.00 0.00 O ATOM 962 CB TYR A 61 5.585 13.022 8.850 1.00 0.00 C ATOM 963 CG TYR A 61 5.772 14.502 9.104 1.00 0.00 C ATOM 964 CD1 TYR A 61 4.767 15.255 9.694 1.00 0.00 C ATOM 965 CD2 TYR A 61 6.957 15.142 8.758 1.00 0.00 C ATOM 966 CE1 TYR A 61 4.934 16.606 9.933 1.00 0.00 C ATOM 967 CE2 TYR A 61 7.132 16.494 8.994 1.00 0.00 C ATOM 968 CZ TYR A 61 6.117 17.220 9.582 1.00 0.00 C ATOM 969 OH TYR A 61 6.287 18.563 9.821 1.00 0.00 O ATOM 0 H TYR A 61 4.860 10.708 7.126 1.00 0.00 H new ATOM 0 HA TYR A 61 3.674 13.264 7.887 1.00 0.00 H new ATOM 0 HB2 TYR A 61 5.242 12.547 9.769 1.00 0.00 H new ATOM 0 HB3 TYR A 61 6.551 12.581 8.605 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.839 14.777 9.971 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.753 14.575 8.298 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.141 17.178 10.393 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.058 16.978 8.720 1.00 0.00 H new ATOM 0 HH TYR A 61 7.176 18.840 9.516 1.00 0.00 H new ATOM 979 N GLY A 62 5.301 12.148 5.471 1.00 0.00 N ATOM 980 CA GLY A 62 5.852 12.427 4.158 1.00 0.00 C ATOM 981 C GLY A 62 4.810 12.907 3.164 1.00 0.00 C ATOM 982 O GLY A 62 4.341 14.043 3.246 1.00 0.00 O ATOM 0 H GLY A 62 5.029 11.177 5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 62 6.632 13.183 4.251 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.327 11.525 3.771 1.00 0.00 H new ATOM 986 N PHE A 63 4.447 12.035 2.227 1.00 0.00 N ATOM 987 CA PHE A 63 3.469 12.373 1.197 1.00 0.00 C ATOM 988 C PHE A 63 3.058 11.119 0.420 1.00 0.00 C ATOM 989 O PHE A 63 3.548 10.024 0.700 1.00 0.00 O ATOM 990 CB PHE A 63 4.066 13.422 0.250 1.00 0.00 C ATOM 991 CG PHE A 63 3.057 14.105 -0.631 1.00 0.00 C ATOM 992 CD1 PHE A 63 2.141 15.000 -0.099 1.00 0.00 C ATOM 993 CD2 PHE A 63 3.025 13.852 -1.993 1.00 0.00 C ATOM 994 CE1 PHE A 63 1.214 15.629 -0.909 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.103 14.478 -2.808 1.00 0.00 C ATOM 996 CZ PHE A 63 1.195 15.367 -2.265 1.00 0.00 C ATOM 0 H PHE A 63 4.817 11.087 2.160 1.00 0.00 H new ATOM 0 HA PHE A 63 2.578 12.786 1.669 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.584 14.176 0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.815 12.942 -0.380 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.152 15.208 0.961 1.00 0.00 H new ATOM 0 HD2 PHE A 63 3.730 13.156 -2.423 1.00 0.00 H new ATOM 0 HE1 PHE A 63 0.506 16.324 -0.482 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.091 14.273 -3.868 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.471 15.856 -2.900 1.00 0.00 H new ATOM 1006 N GLU A 64 2.156 11.284 -0.546 1.00 0.00 N ATOM 1007 CA GLU A 64 1.682 10.169 -1.364 1.00 0.00 C ATOM 1008 C GLU A 64 0.969 9.122 -0.509 1.00 0.00 C ATOM 1009 O GLU A 64 0.727 9.339 0.678 1.00 0.00 O ATOM 1010 CB GLU A 64 2.847 9.525 -2.124 1.00 0.00 C ATOM 1011 CG GLU A 64 3.436 10.415 -3.205 1.00 0.00 C ATOM 1012 CD GLU A 64 2.433 10.753 -4.290 1.00 0.00 C ATOM 1013 OE1 GLU A 64 1.871 9.814 -4.891 1.00 0.00 O ATOM 1014 OE2 GLU A 64 2.209 11.956 -4.538 1.00 0.00 O ATOM 0 H GLU A 64 1.737 12.184 -0.782 1.00 0.00 H new ATOM 0 HA GLU A 64 0.967 10.565 -2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.632 9.262 -1.414 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.504 8.595 -2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.801 11.337 -2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.296 9.917 -3.652 1.00 0.00 H new ATOM 1021 N VAL A 65 0.631 7.990 -1.129 1.00 0.00 N ATOM 1022 CA VAL A 65 -0.058 6.900 -0.439 1.00 0.00 C ATOM 1023 C VAL A 65 -1.465 7.323 -0.002 1.00 0.00 C ATOM 1024 O VAL A 65 -1.618 8.101 0.938 1.00 0.00 O ATOM 1025 CB VAL A 65 0.734 6.418 0.796 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.033 5.335 1.541 1.00 0.00 C ATOM 1027 CG2 VAL A 65 2.110 5.916 0.387 1.00 0.00 C ATOM 0 H VAL A 65 0.825 7.805 -2.113 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.135 6.077 -1.150 1.00 0.00 H new ATOM 0 HB VAL A 65 0.864 7.266 1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.544 5.011 2.407 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -0.993 5.731 1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.200 4.486 0.878 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.653 5.581 1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 65 2.002 5.084 -0.309 1.00 0.00 H new ATOM 0 HG23 VAL A 65 2.663 6.722 -0.094 1.00 0.00 H new