USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 440 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 54 CYS SG : rot 152:sc= -0.158 USER MOD Set 1.2: A 57 CYS SG : rot -45:sc= 0.974 USER MOD Set 1.3: A 75 CYS SG : rot -130:sc= 1.14 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -3.41! C(o=-1.5!,f=-1.8!) USER MOD Set 2.1: A 28 CYS SG : rot 20:sc= -0.34 USER MOD Set 2.2: A 31 CYS SG : rot -45:sc= -1.4! USER MOD Set 2.3: A 48 HIS : no HE2:sc= -2.6! C(o=-5.7!,f=-7.4!) USER MOD Set 2.4: A 51 CYS SG : rot 176:sc= -1.33! USER MOD Set 3.1: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.86 USER MOD Set 4.1: A 30 LYS NZ :NH3+ -138:sc= 0.241 (180deg=-1.89) USER MOD Set 4.2: A 58 ASN : amide:sc= -5.18! C(o=-4.9!,f=-11!) USER MOD Single : A 25 MET CE :methyl 145:sc= -0.0525 (180deg=-0.747) USER MOD Single : A 33 SER OG : rot 64:sc= 0.36 USER MOD Single : A 45 LYS NZ :NH3+ -165:sc=-0.00973 (180deg=-0.17) USER MOD Single : A 60 ASN : amide:sc= -0.0479 K(o=-0.048,f=-0.62) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.401 -11.270 0.787 1.00 0.00 N ATOM 310 CA MET A 25 -17.651 -10.168 0.195 1.00 0.00 C ATOM 311 C MET A 25 -16.281 -10.028 0.852 1.00 0.00 C ATOM 312 O MET A 25 -16.082 -10.391 2.012 1.00 0.00 O ATOM 313 CB MET A 25 -18.432 -8.860 0.333 1.00 0.00 C ATOM 314 CG MET A 25 -18.346 -8.244 1.720 1.00 0.00 C ATOM 315 SD MET A 25 -19.136 -9.261 2.981 1.00 0.00 S ATOM 316 CE MET A 25 -17.924 -9.171 4.297 1.00 0.00 C ATOM 0 HA MET A 25 -17.506 -10.386 -0.863 1.00 0.00 H new ATOM 0 HB2 MET A 25 -18.057 -8.144 -0.398 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.479 -9.044 0.090 1.00 0.00 H new ATOM 0 HG2 MET A 25 -17.299 -8.095 1.983 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.815 -7.260 1.706 1.00 0.00 H new ATOM 0 HE1 MET A 25 -18.433 -9.167 5.261 1.00 0.00 H new ATOM 0 HE2 MET A 25 -17.261 -10.034 4.240 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.340 -8.257 4.192 1.00 0.00 H new ATOM 326 N PRO A 26 -15.313 -9.489 0.096 1.00 0.00 N ATOM 327 CA PRO A 26 -13.946 -9.288 0.585 1.00 0.00 C ATOM 328 C PRO A 26 -13.863 -8.194 1.643 1.00 0.00 C ATOM 329 O PRO A 26 -14.610 -7.215 1.598 1.00 0.00 O ATOM 330 CB PRO A 26 -13.177 -8.876 -0.673 1.00 0.00 C ATOM 331 CG PRO A 26 -14.207 -8.280 -1.569 1.00 0.00 C ATOM 332 CD PRO A 26 -15.480 -9.034 -1.295 1.00 0.00 C ATOM 0 HA PRO A 26 -13.551 -10.181 1.070 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.392 -8.157 -0.439 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.694 -9.734 -1.141 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.332 -7.216 -1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.915 -8.373 -2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.357 -8.396 -1.407 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.606 -9.873 -1.980 1.00 0.00 H new ATOM 340 N LEU A 27 -12.952 -8.365 2.594 1.00 0.00 N ATOM 341 CA LEU A 27 -12.771 -7.390 3.664 1.00 0.00 C ATOM 342 C LEU A 27 -11.564 -6.498 3.391 1.00 0.00 C ATOM 343 O LEU A 27 -10.438 -6.981 3.264 1.00 0.00 O ATOM 344 CB LEU A 27 -12.599 -8.104 5.007 1.00 0.00 C ATOM 345 CG LEU A 27 -13.225 -7.413 6.219 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.609 -6.038 6.427 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.733 -7.305 6.051 1.00 0.00 C ATOM 0 H LEU A 27 -12.327 -9.169 2.646 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.661 -6.762 3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.027 -9.103 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.533 -8.229 5.196 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.021 -8.017 7.103 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.067 -5.562 7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.537 -6.141 6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.781 -5.425 5.543 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.162 -6.811 6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.959 -6.724 5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.161 -8.303 5.953 1.00 0.00 H new ATOM 359 N CYS A 28 -11.806 -5.195 3.303 1.00 0.00 N ATOM 360 CA CYS A 28 -10.740 -4.234 3.046 1.00 0.00 C ATOM 361 C CYS A 28 -9.590 -4.421 4.032 1.00 0.00 C ATOM 362 O CYS A 28 -9.791 -4.402 5.247 1.00 0.00 O ATOM 363 CB CYS A 28 -11.279 -2.805 3.140 1.00 0.00 C ATOM 364 SG CYS A 28 -10.095 -1.528 2.605 1.00 0.00 S ATOM 0 H CYS A 28 -12.732 -4.780 3.406 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.364 -4.408 2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.180 -2.727 2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.571 -2.605 4.171 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.179 -2.071 1.859 1.00 0.00 H new ATOM 369 N ASP A 29 -8.386 -4.603 3.501 1.00 0.00 N ATOM 370 CA ASP A 29 -7.204 -4.792 4.334 1.00 0.00 C ATOM 371 C ASP A 29 -6.667 -3.452 4.828 1.00 0.00 C ATOM 372 O ASP A 29 -5.658 -3.396 5.530 1.00 0.00 O ATOM 373 CB ASP A 29 -6.118 -5.534 3.553 1.00 0.00 C ATOM 374 CG ASP A 29 -6.204 -7.037 3.728 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.628 -7.555 4.708 1.00 0.00 O ATOM 376 OD2 ASP A 29 -6.848 -7.696 2.885 1.00 0.00 O ATOM 0 H ASP A 29 -8.203 -4.624 2.498 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.491 -5.389 5.200 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.204 -5.289 2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.138 -5.188 3.882 1.00 0.00 H new ATOM 381 N LYS A 30 -7.349 -2.374 4.456 1.00 0.00 N ATOM 382 CA LYS A 30 -6.942 -1.034 4.861 1.00 0.00 C ATOM 383 C LYS A 30 -7.740 -0.566 6.074 1.00 0.00 C ATOM 384 O LYS A 30 -7.169 -0.212 7.106 1.00 0.00 O ATOM 385 CB LYS A 30 -7.130 -0.050 3.704 1.00 0.00 C ATOM 386 CG LYS A 30 -6.661 1.359 4.021 1.00 0.00 C ATOM 387 CD LYS A 30 -5.230 1.588 3.563 1.00 0.00 C ATOM 388 CE LYS A 30 -4.656 2.870 4.146 1.00 0.00 C ATOM 389 NZ LYS A 30 -5.217 4.080 3.483 1.00 0.00 N ATOM 0 H LYS A 30 -8.186 -2.402 3.874 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.887 -1.069 5.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.586 -0.418 2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.185 -0.020 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.319 2.080 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.733 1.534 5.094 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.611 0.742 3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.199 1.636 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.868 2.910 5.214 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.572 2.865 4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.456 4.770 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.644 3.811 2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.943 4.505 4.094 1.00 0.00 H new ATOM 403 N CYS A 31 -9.062 -0.568 5.943 1.00 0.00 N ATOM 404 CA CYS A 31 -9.939 -0.145 7.028 1.00 0.00 C ATOM 405 C CYS A 31 -10.733 -1.327 7.578 1.00 0.00 C ATOM 406 O CYS A 31 -11.709 -1.148 8.306 1.00 0.00 O ATOM 407 CB CYS A 31 -10.897 0.945 6.543 1.00 0.00 C ATOM 408 SG CYS A 31 -12.023 0.408 5.215 1.00 0.00 S ATOM 0 H CYS A 31 -9.550 -0.858 5.096 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.317 0.257 7.828 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.490 1.295 7.388 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.314 1.795 6.189 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.353 -0.256 4.320 1.00 0.00 H new ATOM 413 N GLY A 32 -10.305 -2.535 7.225 1.00 0.00 N ATOM 414 CA GLY A 32 -10.987 -3.729 7.692 1.00 0.00 C ATOM 415 C GLY A 32 -12.491 -3.553 7.748 1.00 0.00 C ATOM 416 O GLY A 32 -13.123 -3.875 8.754 1.00 0.00 O ATOM 0 H GLY A 32 -9.499 -2.709 6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.746 -4.563 7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.618 -3.990 8.684 1.00 0.00 H new ATOM 420 N SER A 33 -13.066 -3.039 6.666 1.00 0.00 N ATOM 421 CA SER A 33 -14.506 -2.815 6.598 1.00 0.00 C ATOM 422 C SER A 33 -15.112 -3.537 5.399 1.00 0.00 C ATOM 423 O SER A 33 -14.710 -3.315 4.258 1.00 0.00 O ATOM 424 CB SER A 33 -14.807 -1.318 6.512 1.00 0.00 C ATOM 425 OG SER A 33 -14.665 -0.695 7.777 1.00 0.00 O ATOM 0 H SER A 33 -12.557 -2.770 5.824 1.00 0.00 H new ATOM 0 HA SER A 33 -14.955 -3.217 7.507 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.133 -0.849 5.795 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.821 -1.169 6.141 1.00 0.00 H new ATOM 0 HG SER A 33 -13.732 -0.756 8.069 1.00 0.00 H new ATOM 431 N GLY A 34 -16.083 -4.405 5.668 1.00 0.00 N ATOM 432 CA GLY A 34 -16.730 -5.148 4.602 1.00 0.00 C ATOM 433 C GLY A 34 -16.866 -4.335 3.329 1.00 0.00 C ATOM 434 O GLY A 34 -17.217 -3.156 3.372 1.00 0.00 O ATOM 0 H GLY A 34 -16.433 -4.607 6.605 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.157 -6.051 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.718 -5.467 4.933 1.00 0.00 H new ATOM 438 N ILE A 35 -16.587 -4.967 2.194 1.00 0.00 N ATOM 439 CA ILE A 35 -16.679 -4.294 0.904 1.00 0.00 C ATOM 440 C ILE A 35 -17.896 -4.774 0.120 1.00 0.00 C ATOM 441 O ILE A 35 -18.128 -5.976 -0.013 1.00 0.00 O ATOM 442 CB ILE A 35 -15.414 -4.525 0.057 1.00 0.00 C ATOM 443 CG1 ILE A 35 -14.165 -4.131 0.849 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.494 -3.736 -1.242 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.894 -4.766 0.328 1.00 0.00 C ATOM 0 H ILE A 35 -16.296 -5.943 2.141 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.779 -3.228 1.110 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.348 -5.585 -0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -14.056 -3.047 0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.302 -4.414 1.893 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.592 -3.910 -1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.366 -4.059 -1.811 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.581 -2.673 -1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -12.050 -4.442 0.937 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.983 -5.851 0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.733 -4.462 -0.706 1.00 0.00 H new ATOM 457 N VAL A 36 -18.670 -3.826 -0.399 1.00 0.00 N ATOM 458 CA VAL A 36 -19.862 -4.151 -1.173 1.00 0.00 C ATOM 459 C VAL A 36 -20.219 -3.022 -2.134 1.00 0.00 C ATOM 460 O VAL A 36 -20.611 -1.935 -1.712 1.00 0.00 O ATOM 461 CB VAL A 36 -21.068 -4.430 -0.256 1.00 0.00 C ATOM 462 CG1 VAL A 36 -21.149 -3.390 0.851 1.00 0.00 C ATOM 463 CG2 VAL A 36 -22.356 -4.461 -1.065 1.00 0.00 C ATOM 0 H VAL A 36 -18.493 -2.827 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.633 -5.051 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 36 -20.932 -5.408 0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -22.007 -3.603 1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -20.237 -3.421 1.447 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.261 -2.399 0.412 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -23.198 -4.659 -0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -22.500 -3.499 -1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -22.294 -5.247 -1.817 1.00 0.00 H new ATOM 473 N GLY A 37 -20.080 -3.288 -3.429 1.00 0.00 N ATOM 474 CA GLY A 37 -20.392 -2.285 -4.430 1.00 0.00 C ATOM 475 C GLY A 37 -19.205 -1.962 -5.316 1.00 0.00 C ATOM 476 O GLY A 37 -19.332 -1.907 -6.539 1.00 0.00 O ATOM 0 H GLY A 37 -19.757 -4.180 -3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.218 -2.637 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.730 -1.375 -3.935 1.00 0.00 H new ATOM 480 N ALA A 38 -18.049 -1.745 -4.699 1.00 0.00 N ATOM 481 CA ALA A 38 -16.835 -1.426 -5.440 1.00 0.00 C ATOM 482 C ALA A 38 -15.591 -1.837 -4.659 1.00 0.00 C ATOM 483 O ALA A 38 -15.418 -1.458 -3.501 1.00 0.00 O ATOM 484 CB ALA A 38 -16.789 0.060 -5.763 1.00 0.00 C ATOM 0 H ALA A 38 -17.927 -1.784 -3.687 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.850 -1.990 -6.373 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.877 0.284 -6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.655 0.328 -6.368 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.801 0.634 -4.837 1.00 0.00 H new ATOM 490 N VAL A 39 -14.726 -2.617 -5.301 1.00 0.00 N ATOM 491 CA VAL A 39 -13.498 -3.080 -4.667 1.00 0.00 C ATOM 492 C VAL A 39 -12.326 -3.038 -5.642 1.00 0.00 C ATOM 493 O VAL A 39 -12.515 -3.072 -6.858 1.00 0.00 O ATOM 494 CB VAL A 39 -13.651 -4.514 -4.128 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.286 -5.530 -5.200 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.796 -4.710 -2.884 1.00 0.00 C ATOM 0 H VAL A 39 -14.854 -2.941 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.299 -2.406 -3.834 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.694 -4.670 -3.853 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.400 -6.538 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.944 -5.404 -6.060 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.252 -5.377 -5.509 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.916 -5.729 -2.517 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.749 -4.535 -3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.110 -4.007 -2.112 1.00 0.00 H new ATOM 506 N VAL A 40 -11.115 -2.963 -5.101 1.00 0.00 N ATOM 507 CA VAL A 40 -9.911 -2.918 -5.922 1.00 0.00 C ATOM 508 C VAL A 40 -8.902 -3.970 -5.477 1.00 0.00 C ATOM 509 O VAL A 40 -8.201 -3.791 -4.480 1.00 0.00 O ATOM 510 CB VAL A 40 -9.247 -1.529 -5.869 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.963 -1.520 -6.684 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.209 -0.459 -6.361 1.00 0.00 C ATOM 0 H VAL A 40 -10.941 -2.932 -4.096 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.219 -3.126 -6.947 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.993 -1.306 -4.833 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.508 -0.531 -6.635 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.270 -2.258 -6.280 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.189 -1.764 -7.722 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.723 0.516 -6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.497 -0.674 -7.390 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.098 -0.450 -5.730 1.00 0.00 H new ATOM 522 N LYS A 41 -8.832 -5.067 -6.222 1.00 0.00 N ATOM 523 CA LYS A 41 -7.907 -6.149 -5.906 1.00 0.00 C ATOM 524 C LYS A 41 -6.763 -6.199 -6.915 1.00 0.00 C ATOM 525 O LYS A 41 -6.987 -6.367 -8.113 1.00 0.00 O ATOM 526 CB LYS A 41 -8.644 -7.490 -5.889 1.00 0.00 C ATOM 527 CG LYS A 41 -7.781 -8.665 -6.316 1.00 0.00 C ATOM 528 CD LYS A 41 -8.625 -9.818 -6.832 1.00 0.00 C ATOM 529 CE LYS A 41 -7.934 -11.156 -6.614 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.296 -12.145 -7.667 1.00 0.00 N ATOM 0 H LYS A 41 -9.405 -5.231 -7.050 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.489 -5.958 -4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -9.022 -7.674 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.510 -7.427 -6.548 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.087 -8.345 -7.093 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.180 -9.002 -5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.590 -9.819 -6.325 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.823 -9.678 -7.895 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.854 -11.010 -6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.207 -11.551 -5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.805 -13.043 -7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.324 -12.304 -7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.012 -11.780 -8.599 1.00 0.00 H new ATOM 544 N ALA A 42 -5.538 -6.054 -6.421 1.00 0.00 N ATOM 545 CA ALA A 42 -4.360 -6.086 -7.279 1.00 0.00 C ATOM 546 C ALA A 42 -3.985 -7.518 -7.644 1.00 0.00 C ATOM 547 O ALA A 42 -4.303 -7.994 -8.734 1.00 0.00 O ATOM 548 CB ALA A 42 -3.191 -5.390 -6.597 1.00 0.00 C ATOM 0 H ALA A 42 -5.335 -5.913 -5.431 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.598 -5.554 -8.200 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.318 -5.421 -7.249 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.454 -4.352 -6.393 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.962 -5.897 -5.660 1.00 0.00 H new ATOM 554 N ARG A 43 -3.308 -8.200 -6.726 1.00 0.00 N ATOM 555 CA ARG A 43 -2.889 -9.578 -6.953 1.00 0.00 C ATOM 556 C ARG A 43 -3.862 -10.556 -6.303 1.00 0.00 C ATOM 557 O ARG A 43 -4.739 -11.108 -6.967 1.00 0.00 O ATOM 558 CB ARG A 43 -1.480 -9.802 -6.401 1.00 0.00 C ATOM 559 CG ARG A 43 -0.376 -9.394 -7.364 1.00 0.00 C ATOM 560 CD ARG A 43 0.926 -9.110 -6.631 1.00 0.00 C ATOM 561 NE ARG A 43 2.083 -9.202 -7.517 1.00 0.00 N ATOM 562 CZ ARG A 43 3.312 -9.478 -7.094 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.541 -9.689 -5.805 1.00 0.00 N ATOM 564 NH2 ARG A 43 4.314 -9.545 -7.961 1.00 0.00 N ATOM 0 H ARG A 43 -3.038 -7.821 -5.818 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.884 -9.757 -8.028 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.368 -9.239 -5.474 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.361 -10.856 -6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.218 -10.187 -8.095 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.684 -8.507 -7.918 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.885 -8.114 -6.191 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.041 -9.817 -5.809 1.00 0.00 H new ATOM 0 HE ARG A 43 1.940 -9.046 -8.515 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.773 -9.640 -5.136 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.485 -9.901 -5.483 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.141 -9.385 -8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.257 -9.757 -7.635 1.00 0.00 H new ATOM 578 N ASP A 44 -3.701 -10.766 -5.001 1.00 0.00 N ATOM 579 CA ASP A 44 -4.566 -11.678 -4.261 1.00 0.00 C ATOM 580 C ASP A 44 -5.335 -10.935 -3.173 1.00 0.00 C ATOM 581 O ASP A 44 -6.364 -11.408 -2.690 1.00 0.00 O ATOM 582 CB ASP A 44 -3.741 -12.806 -3.640 1.00 0.00 C ATOM 583 CG ASP A 44 -2.575 -12.288 -2.822 1.00 0.00 C ATOM 584 OD1 ASP A 44 -1.740 -11.546 -3.382 1.00 0.00 O ATOM 585 OD2 ASP A 44 -2.497 -12.623 -1.622 1.00 0.00 O ATOM 0 H ASP A 44 -2.980 -10.317 -4.436 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.284 -12.106 -4.960 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.384 -13.415 -3.005 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -3.366 -13.456 -4.431 1.00 0.00 H new ATOM 590 N LYS A 45 -4.828 -9.767 -2.790 1.00 0.00 N ATOM 591 CA LYS A 45 -5.466 -8.957 -1.759 1.00 0.00 C ATOM 592 C LYS A 45 -6.502 -8.018 -2.369 1.00 0.00 C ATOM 593 O LYS A 45 -6.543 -7.828 -3.585 1.00 0.00 O ATOM 594 CB LYS A 45 -4.416 -8.148 -0.995 1.00 0.00 C ATOM 595 CG LYS A 45 -3.816 -8.891 0.186 1.00 0.00 C ATOM 596 CD LYS A 45 -3.290 -7.931 1.240 1.00 0.00 C ATOM 597 CE LYS A 45 -2.029 -7.222 0.769 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.870 -8.152 0.682 1.00 0.00 N ATOM 0 H LYS A 45 -3.977 -9.361 -3.179 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.973 -9.628 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.617 -7.867 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.870 -7.223 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.570 -9.541 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.005 -9.532 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.057 -7.193 1.477 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.079 -8.478 2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.208 -6.773 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.792 -6.409 1.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.011 -7.603 0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.838 -8.747 1.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.972 -8.756 -0.158 1.00 0.00 H new ATOM 612 N TYR A 46 -7.337 -7.433 -1.517 1.00 0.00 N ATOM 613 CA TYR A 46 -8.374 -6.514 -1.972 1.00 0.00 C ATOM 614 C TYR A 46 -8.347 -5.220 -1.165 1.00 0.00 C ATOM 615 O TYR A 46 -8.052 -5.227 0.030 1.00 0.00 O ATOM 616 CB TYR A 46 -9.751 -7.171 -1.860 1.00 0.00 C ATOM 617 CG TYR A 46 -9.871 -8.462 -2.638 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.073 -9.557 -2.331 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.782 -8.586 -3.680 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.179 -10.739 -3.039 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.896 -9.764 -4.392 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.092 -10.838 -4.068 1.00 0.00 C ATOM 623 OH TYR A 46 -10.201 -12.012 -4.777 1.00 0.00 O ATOM 0 H TYR A 46 -7.316 -7.579 -0.508 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.178 -6.273 -3.017 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.966 -7.368 -0.810 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.508 -6.471 -2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.358 -9.483 -1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.412 -7.747 -3.937 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.550 -11.581 -2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.610 -9.844 -5.198 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.891 -11.915 -5.466 1.00 0.00 H new ATOM 633 N ARG A 47 -8.660 -4.111 -1.827 1.00 0.00 N ATOM 634 CA ARG A 47 -8.672 -2.808 -1.173 1.00 0.00 C ATOM 635 C ARG A 47 -9.750 -1.909 -1.772 1.00 0.00 C ATOM 636 O ARG A 47 -9.985 -1.924 -2.980 1.00 0.00 O ATOM 637 CB ARG A 47 -7.304 -2.137 -1.301 1.00 0.00 C ATOM 638 CG ARG A 47 -6.169 -2.946 -0.695 1.00 0.00 C ATOM 639 CD ARG A 47 -5.931 -2.571 0.759 1.00 0.00 C ATOM 640 NE ARG A 47 -4.790 -3.284 1.328 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.567 -2.772 1.402 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.326 -1.551 0.946 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.580 -3.483 1.934 1.00 0.00 N ATOM 0 H ARG A 47 -8.909 -4.089 -2.816 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.896 -2.961 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.092 -1.963 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.341 -1.161 -0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.401 -4.009 -0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.257 -2.781 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.761 -1.497 0.833 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.825 -2.793 1.342 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.941 -4.226 1.688 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.081 -1.001 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.385 -1.161 1.005 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.761 -4.423 2.286 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.641 -3.089 1.991 1.00 0.00 H new ATOM 657 N HIS A 48 -10.403 -1.128 -0.918 1.00 0.00 N ATOM 658 CA HIS A 48 -11.456 -0.222 -1.362 1.00 0.00 C ATOM 659 C HIS A 48 -10.960 0.676 -2.492 1.00 0.00 C ATOM 660 O HIS A 48 -9.758 0.834 -2.709 1.00 0.00 O ATOM 661 CB HIS A 48 -11.949 0.634 -0.195 1.00 0.00 C ATOM 662 CG HIS A 48 -13.080 0.014 0.567 1.00 0.00 C ATOM 663 ND1 HIS A 48 -13.150 0.015 1.944 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.191 -0.627 0.135 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.255 -0.601 2.326 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.905 -0.999 1.248 1.00 0.00 N ATOM 0 H HIS A 48 -10.222 -1.104 0.085 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.284 -0.824 -1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.119 0.816 0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.267 1.604 -0.576 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.458 0.427 2.570 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.465 -0.812 -0.893 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.573 -0.753 3.347 1.00 0.00 H new ATOM 674 N PRO A 49 -11.905 1.278 -3.229 1.00 0.00 N ATOM 675 CA PRO A 49 -11.587 2.169 -4.349 1.00 0.00 C ATOM 676 C PRO A 49 -10.972 3.485 -3.885 1.00 0.00 C ATOM 677 O PRO A 49 -10.461 4.260 -4.694 1.00 0.00 O ATOM 678 CB PRO A 49 -12.949 2.416 -5.003 1.00 0.00 C ATOM 679 CG PRO A 49 -13.938 2.204 -3.909 1.00 0.00 C ATOM 680 CD PRO A 49 -13.356 1.135 -3.026 1.00 0.00 C ATOM 0 HA PRO A 49 -10.849 1.732 -5.022 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.017 3.426 -5.408 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.121 1.729 -5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.104 3.125 -3.349 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.904 1.896 -4.310 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.632 1.282 -1.982 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.706 0.143 -3.312 1.00 0.00 H new ATOM 688 N GLU A 50 -11.025 3.731 -2.580 1.00 0.00 N ATOM 689 CA GLU A 50 -10.472 4.954 -2.011 1.00 0.00 C ATOM 690 C GLU A 50 -9.340 4.638 -1.037 1.00 0.00 C ATOM 691 O GLU A 50 -8.457 5.464 -0.805 1.00 0.00 O ATOM 692 CB GLU A 50 -11.566 5.751 -1.297 1.00 0.00 C ATOM 693 CG GLU A 50 -12.176 5.021 -0.112 1.00 0.00 C ATOM 694 CD GLU A 50 -13.612 5.430 0.150 1.00 0.00 C ATOM 695 OE1 GLU A 50 -13.858 6.640 0.341 1.00 0.00 O ATOM 696 OE2 GLU A 50 -14.489 4.542 0.164 1.00 0.00 O ATOM 0 H GLU A 50 -11.445 3.100 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.069 5.554 -2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.149 6.698 -0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.354 5.990 -2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.135 3.947 -0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.578 5.218 0.778 1.00 0.00 H new ATOM 703 N CYS A 51 -9.375 3.438 -0.469 1.00 0.00 N ATOM 704 CA CYS A 51 -8.354 3.011 0.481 1.00 0.00 C ATOM 705 C CYS A 51 -7.045 2.692 -0.234 1.00 0.00 C ATOM 706 O CYS A 51 -5.960 2.916 0.303 1.00 0.00 O ATOM 707 CB CYS A 51 -8.834 1.786 1.261 1.00 0.00 C ATOM 708 SG CYS A 51 -10.160 2.139 2.459 1.00 0.00 S ATOM 0 H CYS A 51 -10.100 2.743 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.176 3.830 1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.188 1.035 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.987 1.351 1.791 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.561 1.028 3.002 1.00 0.00 H new ATOM 713 N PHE A 52 -7.154 2.166 -1.450 1.00 0.00 N ATOM 714 CA PHE A 52 -5.980 1.815 -2.240 1.00 0.00 C ATOM 715 C PHE A 52 -5.015 2.993 -2.334 1.00 0.00 C ATOM 716 O PHE A 52 -5.231 3.927 -3.107 1.00 0.00 O ATOM 717 CB PHE A 52 -6.397 1.369 -3.643 1.00 0.00 C ATOM 718 CG PHE A 52 -5.482 0.339 -4.241 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.091 -0.769 -3.507 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.014 0.478 -5.538 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.249 -1.719 -4.055 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.172 -0.468 -6.091 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.790 -1.569 -5.349 1.00 0.00 C ATOM 0 H PHE A 52 -8.044 1.974 -1.910 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.471 0.990 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.408 0.965 -3.601 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.428 2.240 -4.298 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.448 -0.892 -2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.311 1.336 -6.123 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.951 -2.578 -3.472 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.813 -0.347 -7.102 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.134 -2.311 -5.780 1.00 0.00 H new ATOM 733 N VAL A 53 -3.950 2.944 -1.541 1.00 0.00 N ATOM 734 CA VAL A 53 -2.951 4.006 -1.534 1.00 0.00 C ATOM 735 C VAL A 53 -1.603 3.490 -1.044 1.00 0.00 C ATOM 736 O VAL A 53 -1.471 2.324 -0.670 1.00 0.00 O ATOM 737 CB VAL A 53 -3.391 5.184 -0.645 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.712 5.758 -1.134 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.496 4.745 0.808 1.00 0.00 C ATOM 0 H VAL A 53 -3.756 2.179 -0.894 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.851 4.353 -2.562 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.636 5.967 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.007 6.589 -0.494 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.598 6.112 -2.159 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.479 4.985 -1.101 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.808 5.590 1.422 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.230 3.944 0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.525 4.386 1.151 1.00 0.00 H new ATOM 749 N CYS A 54 -0.603 4.365 -1.048 1.00 0.00 N ATOM 750 CA CYS A 54 0.736 3.999 -0.604 1.00 0.00 C ATOM 751 C CYS A 54 0.770 3.789 0.907 1.00 0.00 C ATOM 752 O CYS A 54 -0.184 4.118 1.611 1.00 0.00 O ATOM 753 CB CYS A 54 1.742 5.081 -1.002 1.00 0.00 C ATOM 754 SG CYS A 54 3.484 4.579 -0.825 1.00 0.00 S ATOM 0 H CYS A 54 -0.695 5.334 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 54 1.009 3.062 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.561 5.367 -2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.567 5.967 -0.392 1.00 0.00 H new ATOM 0 HG CYS A 54 4.212 5.230 -1.683 1.00 0.00 H new ATOM 759 N ALA A 55 1.876 3.238 1.397 1.00 0.00 N ATOM 760 CA ALA A 55 2.035 2.986 2.824 1.00 0.00 C ATOM 761 C ALA A 55 2.996 3.988 3.455 1.00 0.00 C ATOM 762 O ALA A 55 3.121 4.059 4.677 1.00 0.00 O ATOM 763 CB ALA A 55 2.524 1.564 3.057 1.00 0.00 C ATOM 0 H ALA A 55 2.674 2.958 0.827 1.00 0.00 H new ATOM 0 HA ALA A 55 1.062 3.107 3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.638 1.389 4.127 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.800 0.859 2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.485 1.424 2.562 1.00 0.00 H new ATOM 769 N ASP A 56 3.674 4.761 2.613 1.00 0.00 N ATOM 770 CA ASP A 56 4.624 5.760 3.088 1.00 0.00 C ATOM 771 C ASP A 56 4.063 7.168 2.917 1.00 0.00 C ATOM 772 O ASP A 56 4.239 8.027 3.782 1.00 0.00 O ATOM 773 CB ASP A 56 5.951 5.631 2.337 1.00 0.00 C ATOM 774 CG ASP A 56 7.105 6.263 3.089 1.00 0.00 C ATOM 775 OD1 ASP A 56 6.876 7.271 3.790 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.239 5.750 2.977 1.00 0.00 O ATOM 0 H ASP A 56 3.583 4.715 1.598 1.00 0.00 H new ATOM 0 HA ASP A 56 4.798 5.584 4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.167 4.577 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.858 6.101 1.358 1.00 0.00 H new ATOM 781 N CYS A 57 3.388 7.398 1.796 1.00 0.00 N ATOM 782 CA CYS A 57 2.803 8.702 1.509 1.00 0.00 C ATOM 783 C CYS A 57 1.284 8.604 1.400 1.00 0.00 C ATOM 784 O CYS A 57 0.584 9.615 1.410 1.00 0.00 O ATOM 785 CB CYS A 57 3.382 9.271 0.213 1.00 0.00 C ATOM 786 SG CYS A 57 3.184 8.180 -1.232 1.00 0.00 S ATOM 0 H CYS A 57 3.233 6.698 1.071 1.00 0.00 H new ATOM 0 HA CYS A 57 3.049 9.372 2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.902 10.226 0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.443 9.473 0.360 1.00 0.00 H new ATOM 0 HG CYS A 57 3.496 6.962 -0.902 1.00 0.00 H new ATOM 791 N ASN A 58 0.781 7.377 1.296 1.00 0.00 N ATOM 792 CA ASN A 58 -0.654 7.146 1.185 1.00 0.00 C ATOM 793 C ASN A 58 -1.214 7.802 -0.074 1.00 0.00 C ATOM 794 O ASN A 58 -2.265 8.444 -0.038 1.00 0.00 O ATOM 795 CB ASN A 58 -1.376 7.688 2.420 1.00 0.00 C ATOM 796 CG ASN A 58 -2.642 6.915 2.735 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.589 5.796 3.247 1.00 0.00 O ATOM 798 ND2 ASN A 58 -3.790 7.509 2.429 1.00 0.00 N ATOM 0 H ASN A 58 1.347 6.528 1.286 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.820 6.071 1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.705 7.646 3.278 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.624 8.737 2.261 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.674 7.037 2.617 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.787 8.437 2.006 1.00 0.00 H new ATOM 805 N LEU A 59 -0.507 7.635 -1.186 1.00 0.00 N ATOM 806 CA LEU A 59 -0.933 8.210 -2.457 1.00 0.00 C ATOM 807 C LEU A 59 -1.790 7.221 -3.242 1.00 0.00 C ATOM 808 O LEU A 59 -1.548 6.016 -3.213 1.00 0.00 O ATOM 809 CB LEU A 59 0.284 8.619 -3.288 1.00 0.00 C ATOM 810 CG LEU A 59 -0.006 9.111 -4.707 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.918 10.328 -4.674 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.290 9.432 -5.436 1.00 0.00 C ATOM 0 H LEU A 59 0.364 7.106 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.534 9.094 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.816 9.406 -2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.959 7.765 -3.352 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.516 8.315 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.113 10.664 -5.692 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.859 10.064 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.436 11.129 -4.114 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.064 9.780 -6.444 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.828 10.210 -4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.908 8.536 -5.492 1.00 0.00 H new ATOM 824 N ASN A 60 -2.792 7.741 -3.943 1.00 0.00 N ATOM 825 CA ASN A 60 -3.684 6.904 -4.738 1.00 0.00 C ATOM 826 C ASN A 60 -2.892 6.035 -5.710 1.00 0.00 C ATOM 827 O ASN A 60 -2.216 6.543 -6.605 1.00 0.00 O ATOM 828 CB ASN A 60 -4.680 7.773 -5.508 1.00 0.00 C ATOM 829 CG ASN A 60 -6.060 7.146 -5.579 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.553 6.824 -6.660 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.689 6.970 -4.423 1.00 0.00 N ATOM 0 H ASN A 60 -3.007 8.738 -3.977 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.231 6.251 -4.058 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.752 8.750 -5.029 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.307 7.940 -6.519 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.620 6.553 -4.407 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.242 7.252 -3.551 1.00 0.00 H new ATOM 838 N LEU A 61 -2.981 4.722 -5.527 1.00 0.00 N ATOM 839 CA LEU A 61 -2.273 3.780 -6.388 1.00 0.00 C ATOM 840 C LEU A 61 -3.198 3.232 -7.470 1.00 0.00 C ATOM 841 O LEU A 61 -2.746 2.830 -8.543 1.00 0.00 O ATOM 842 CB LEU A 61 -1.702 2.630 -5.558 1.00 0.00 C ATOM 843 CG LEU A 61 -0.820 3.029 -4.374 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.453 1.807 -3.546 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.434 3.741 -4.861 1.00 0.00 C ATOM 0 H LEU A 61 -3.536 4.286 -4.791 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.453 4.312 -6.871 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.533 2.033 -5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.120 1.986 -6.218 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.382 3.716 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.175 2.110 -2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.361 1.338 -3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.091 1.096 -4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.050 4.018 -4.006 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.999 3.077 -5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.152 4.639 -5.411 1.00 0.00 H new ATOM 857 N LYS A 62 -4.495 3.221 -7.183 1.00 0.00 N ATOM 858 CA LYS A 62 -5.485 2.726 -8.132 1.00 0.00 C ATOM 859 C LYS A 62 -5.109 3.108 -9.560 1.00 0.00 C ATOM 860 O LYS A 62 -4.760 2.250 -10.370 1.00 0.00 O ATOM 861 CB LYS A 62 -6.870 3.281 -7.792 1.00 0.00 C ATOM 862 CG LYS A 62 -7.872 3.151 -8.926 1.00 0.00 C ATOM 863 CD LYS A 62 -8.468 1.754 -8.986 1.00 0.00 C ATOM 864 CE LYS A 62 -7.648 0.836 -9.879 1.00 0.00 C ATOM 865 NZ LYS A 62 -8.460 -0.295 -10.407 1.00 0.00 N ATOM 0 H LYS A 62 -4.885 3.550 -6.300 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.508 1.639 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.256 2.760 -6.916 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.775 4.333 -7.521 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.669 3.882 -8.794 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.383 3.380 -9.873 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -8.519 1.335 -7.981 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.490 1.809 -9.360 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.239 1.409 -10.711 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -6.801 0.443 -9.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -7.865 -0.897 -11.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.829 -0.857 -9.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -9.254 0.079 -10.966 1.00 0.00 H new ATOM 879 N GLN A 63 -5.181 4.401 -9.860 1.00 0.00 N ATOM 880 CA GLN A 63 -4.847 4.896 -11.190 1.00 0.00 C ATOM 881 C GLN A 63 -3.340 4.855 -11.424 1.00 0.00 C ATOM 882 O GLN A 63 -2.879 4.519 -12.515 1.00 0.00 O ATOM 883 CB GLN A 63 -5.364 6.324 -11.371 1.00 0.00 C ATOM 884 CG GLN A 63 -4.988 7.257 -10.230 1.00 0.00 C ATOM 885 CD GLN A 63 -5.080 8.719 -10.617 1.00 0.00 C ATOM 886 OE1 GLN A 63 -4.079 9.437 -10.620 1.00 0.00 O ATOM 887 NE2 GLN A 63 -6.284 9.170 -10.948 1.00 0.00 N ATOM 0 H GLN A 63 -5.468 5.124 -9.200 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.328 4.247 -11.922 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.971 6.728 -12.304 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.450 6.299 -11.466 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.644 7.068 -9.380 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.972 7.035 -9.904 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -7.087 8.541 -10.932 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -6.406 10.146 -11.218 1.00 0.00 H new ATOM 896 N LYS A 64 -2.577 5.199 -10.392 1.00 0.00 N ATOM 897 CA LYS A 64 -1.122 5.201 -10.484 1.00 0.00 C ATOM 898 C LYS A 64 -0.576 3.777 -10.507 1.00 0.00 C ATOM 899 O LYS A 64 -1.334 2.810 -10.444 1.00 0.00 O ATOM 900 CB LYS A 64 -0.517 5.971 -9.307 1.00 0.00 C ATOM 901 CG LYS A 64 -0.934 7.431 -9.256 1.00 0.00 C ATOM 902 CD LYS A 64 -0.210 8.180 -8.151 1.00 0.00 C ATOM 903 CE LYS A 64 -0.553 9.662 -8.164 1.00 0.00 C ATOM 904 NZ LYS A 64 0.249 10.408 -9.173 1.00 0.00 N ATOM 0 H LYS A 64 -2.942 5.480 -9.482 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.843 5.694 -11.415 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.811 5.485 -8.377 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.570 5.914 -9.367 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.724 7.904 -10.215 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.010 7.497 -9.097 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.477 7.752 -7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.866 8.054 -8.269 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.614 9.787 -8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.376 10.084 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.014 11.414 -9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.261 10.310 -8.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.061 10.022 -10.120 1.00 0.00 H new ATOM 918 N GLY A 65 0.745 3.655 -10.597 1.00 0.00 N ATOM 919 CA GLY A 65 1.369 2.346 -10.625 1.00 0.00 C ATOM 920 C GLY A 65 1.569 1.768 -9.238 1.00 0.00 C ATOM 921 O GLY A 65 2.405 2.249 -8.473 1.00 0.00 O ATOM 0 H GLY A 65 1.394 4.440 -10.651 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.753 1.666 -11.213 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.333 2.418 -11.128 1.00 0.00 H new ATOM 925 N TYR A 66 0.799 0.736 -8.912 1.00 0.00 N ATOM 926 CA TYR A 66 0.892 0.095 -7.606 1.00 0.00 C ATOM 927 C TYR A 66 2.093 -0.845 -7.545 1.00 0.00 C ATOM 928 O TYR A 66 2.621 -1.264 -8.575 1.00 0.00 O ATOM 929 CB TYR A 66 -0.391 -0.679 -7.301 1.00 0.00 C ATOM 930 CG TYR A 66 -0.450 -2.038 -7.961 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.046 -3.166 -7.319 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.003 -2.194 -9.227 1.00 0.00 C ATOM 933 CE1 TYR A 66 -0.005 -4.409 -7.919 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.059 -3.434 -9.834 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.559 -4.538 -9.176 1.00 0.00 C ATOM 936 OH TYR A 66 -0.613 -5.775 -9.776 1.00 0.00 O ATOM 0 H TYR A 66 0.103 0.325 -9.535 1.00 0.00 H new ATOM 0 HA TYR A 66 1.025 0.875 -6.856 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.482 -0.804 -6.222 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.248 -0.089 -7.627 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.479 -3.069 -6.334 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.395 -1.331 -9.745 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.387 -5.275 -7.407 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.492 -3.538 -10.818 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.034 -5.693 -10.657 1.00 0.00 H new ATOM 946 N PHE A 67 2.518 -1.172 -6.329 1.00 0.00 N ATOM 947 CA PHE A 67 3.656 -2.062 -6.131 1.00 0.00 C ATOM 948 C PHE A 67 3.445 -2.952 -4.910 1.00 0.00 C ATOM 949 O PHE A 67 2.539 -2.722 -4.109 1.00 0.00 O ATOM 950 CB PHE A 67 4.943 -1.251 -5.968 1.00 0.00 C ATOM 951 CG PHE A 67 5.599 -0.899 -7.273 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.002 -0.003 -8.145 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.813 -1.465 -7.627 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.603 0.323 -9.346 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.420 -1.143 -8.826 1.00 0.00 C ATOM 956 CZ PHE A 67 6.813 -0.249 -9.687 1.00 0.00 C ATOM 0 H PHE A 67 2.092 -0.834 -5.466 1.00 0.00 H new ATOM 0 HA PHE A 67 3.745 -2.698 -7.012 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.718 -0.333 -5.424 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.646 -1.819 -5.359 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.055 0.446 -7.883 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.290 -2.166 -6.958 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.128 1.024 -10.016 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.367 -1.589 -9.090 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.284 0.002 -10.626 1.00 0.00 H new ATOM 966 N PHE A 68 4.287 -3.971 -4.775 1.00 0.00 N ATOM 967 CA PHE A 68 4.193 -4.898 -3.653 1.00 0.00 C ATOM 968 C PHE A 68 5.571 -5.179 -3.063 1.00 0.00 C ATOM 969 O PHE A 68 6.348 -5.958 -3.615 1.00 0.00 O ATOM 970 CB PHE A 68 3.539 -6.207 -4.099 1.00 0.00 C ATOM 971 CG PHE A 68 2.045 -6.214 -3.947 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.463 -6.416 -2.705 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.222 -6.020 -5.044 1.00 0.00 C ATOM 974 CE1 PHE A 68 0.089 -6.422 -2.561 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.153 -6.026 -4.906 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.720 -6.228 -3.663 1.00 0.00 C ATOM 0 H PHE A 68 5.043 -4.176 -5.429 1.00 0.00 H new ATOM 0 HA PHE A 68 3.575 -4.436 -2.883 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.791 -6.392 -5.143 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.959 -7.029 -3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 68 2.091 -6.570 -1.840 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.660 -5.862 -6.019 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.352 -6.578 -1.588 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.784 -5.873 -5.769 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.794 -6.234 -3.553 1.00 0.00 H new ATOM 986 N VAL A 69 5.868 -4.539 -1.936 1.00 0.00 N ATOM 987 CA VAL A 69 7.152 -4.720 -1.269 1.00 0.00 C ATOM 988 C VAL A 69 6.962 -5.157 0.179 1.00 0.00 C ATOM 989 O VAL A 69 6.421 -4.412 0.996 1.00 0.00 O ATOM 990 CB VAL A 69 7.987 -3.426 -1.299 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.350 -3.656 -0.664 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.132 -2.919 -2.725 1.00 0.00 C ATOM 0 H VAL A 69 5.237 -3.890 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 69 7.685 -5.500 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 69 7.467 -2.664 -0.719 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.926 -2.731 -0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.221 -3.969 0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.881 -4.433 -1.214 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.725 -2.004 -2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.630 -3.676 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.145 -2.713 -3.140 1.00 0.00 H new ATOM 1002 N GLU A 70 7.412 -6.369 0.490 1.00 0.00 N ATOM 1003 CA GLU A 70 7.291 -6.904 1.841 1.00 0.00 C ATOM 1004 C GLU A 70 5.825 -7.037 2.244 1.00 0.00 C ATOM 1005 O GLU A 70 5.446 -6.701 3.365 1.00 0.00 O ATOM 1006 CB GLU A 70 8.026 -6.006 2.837 1.00 0.00 C ATOM 1007 CG GLU A 70 9.533 -5.982 2.637 1.00 0.00 C ATOM 1008 CD GLU A 70 10.262 -5.304 3.781 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.950 -4.130 4.070 1.00 0.00 O ATOM 1010 OE2 GLU A 70 11.144 -5.947 4.387 1.00 0.00 O ATOM 0 H GLU A 70 7.863 -6.998 -0.174 1.00 0.00 H new ATOM 0 HA GLU A 70 7.745 -7.895 1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.640 -4.990 2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.808 -6.345 3.850 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.898 -7.004 2.533 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.764 -5.464 1.706 1.00 0.00 H new ATOM 1017 N GLY A 71 5.005 -7.528 1.320 1.00 0.00 N ATOM 1018 CA GLY A 71 3.590 -7.696 1.598 1.00 0.00 C ATOM 1019 C GLY A 71 2.883 -6.374 1.825 1.00 0.00 C ATOM 1020 O GLY A 71 1.818 -6.331 2.438 1.00 0.00 O ATOM 0 H GLY A 71 5.295 -7.812 0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.119 -8.218 0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.468 -8.326 2.479 1.00 0.00 H new ATOM 1024 N GLU A 72 3.479 -5.293 1.331 1.00 0.00 N ATOM 1025 CA GLU A 72 2.900 -3.964 1.486 1.00 0.00 C ATOM 1026 C GLU A 72 2.857 -3.230 0.149 1.00 0.00 C ATOM 1027 O GLU A 72 3.681 -3.475 -0.734 1.00 0.00 O ATOM 1028 CB GLU A 72 3.703 -3.149 2.502 1.00 0.00 C ATOM 1029 CG GLU A 72 3.153 -1.752 2.732 1.00 0.00 C ATOM 1030 CD GLU A 72 2.082 -1.715 3.805 1.00 0.00 C ATOM 1031 OE1 GLU A 72 0.976 -2.240 3.559 1.00 0.00 O ATOM 1032 OE2 GLU A 72 2.351 -1.161 4.892 1.00 0.00 O ATOM 0 H GLU A 72 4.362 -5.312 0.820 1.00 0.00 H new ATOM 0 HA GLU A 72 1.879 -4.081 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.721 -3.684 3.451 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.735 -3.072 2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.969 -1.087 3.015 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.740 -1.370 1.798 1.00 0.00 H new ATOM 1039 N LEU A 73 1.892 -2.329 0.006 1.00 0.00 N ATOM 1040 CA LEU A 73 1.740 -1.558 -1.223 1.00 0.00 C ATOM 1041 C LEU A 73 2.563 -0.275 -1.166 1.00 0.00 C ATOM 1042 O LEU A 73 2.839 0.250 -0.088 1.00 0.00 O ATOM 1043 CB LEU A 73 0.266 -1.222 -1.459 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.510 -2.195 -2.346 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.985 -2.194 -1.977 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.326 -1.842 -3.815 1.00 0.00 C ATOM 0 H LEU A 73 1.202 -2.114 0.726 1.00 0.00 H new ATOM 0 HA LEU A 73 2.105 -2.165 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.233 -1.167 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.207 -0.229 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.116 -3.198 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.521 -2.893 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.100 -2.496 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.393 -1.192 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.886 -2.546 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.692 -0.831 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.732 -1.896 -4.072 1.00 0.00 H new ATOM 1058 N TYR A 74 2.950 0.225 -2.334 1.00 0.00 N ATOM 1059 CA TYR A 74 3.742 1.447 -2.418 1.00 0.00 C ATOM 1060 C TYR A 74 3.592 2.100 -3.788 1.00 0.00 C ATOM 1061 O TYR A 74 3.173 1.460 -4.753 1.00 0.00 O ATOM 1062 CB TYR A 74 5.216 1.144 -2.144 1.00 0.00 C ATOM 1063 CG TYR A 74 5.509 0.822 -0.696 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.609 1.831 0.254 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.685 -0.492 -0.278 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.878 1.541 1.578 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.952 -0.791 1.044 1.00 0.00 C ATOM 1068 CZ TYR A 74 6.048 0.229 1.968 1.00 0.00 C ATOM 1069 OH TYR A 74 6.314 -0.064 3.286 1.00 0.00 O ATOM 0 H TYR A 74 2.728 -0.197 -3.236 1.00 0.00 H new ATOM 0 HA TYR A 74 3.374 2.141 -1.662 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.527 0.303 -2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.817 2.002 -2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.474 2.859 -0.047 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.612 -1.293 -0.999 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.955 2.337 2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.085 -1.817 1.352 1.00 0.00 H new ATOM 0 HH TYR A 74 6.405 -1.034 3.394 1.00 0.00 H new ATOM 1079 N CYS A 75 3.938 3.381 -3.866 1.00 0.00 N ATOM 1080 CA CYS A 75 3.843 4.124 -5.117 1.00 0.00 C ATOM 1081 C CYS A 75 5.097 3.928 -5.963 1.00 0.00 C ATOM 1082 O CYS A 75 6.149 3.546 -5.451 1.00 0.00 O ATOM 1083 CB CYS A 75 3.632 5.613 -4.835 1.00 0.00 C ATOM 1084 SG CYS A 75 4.969 6.383 -3.866 1.00 0.00 S ATOM 0 H CYS A 75 4.287 3.926 -3.077 1.00 0.00 H new ATOM 0 HA CYS A 75 2.988 3.741 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.535 6.141 -5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.691 5.741 -4.301 1.00 0.00 H new ATOM 0 HG CYS A 75 4.458 7.046 -2.872 1.00 0.00 H new ATOM 1089 N GLU A 76 4.977 4.194 -7.260 1.00 0.00 N ATOM 1090 CA GLU A 76 6.102 4.046 -8.177 1.00 0.00 C ATOM 1091 C GLU A 76 7.369 4.655 -7.585 1.00 0.00 C ATOM 1092 O GLU A 76 8.458 4.091 -7.703 1.00 0.00 O ATOM 1093 CB GLU A 76 5.784 4.706 -9.520 1.00 0.00 C ATOM 1094 CG GLU A 76 6.820 4.427 -10.595 1.00 0.00 C ATOM 1095 CD GLU A 76 6.705 5.373 -11.775 1.00 0.00 C ATOM 1096 OE1 GLU A 76 6.215 6.505 -11.583 1.00 0.00 O ATOM 1097 OE2 GLU A 76 7.107 4.980 -12.891 1.00 0.00 O ATOM 0 H GLU A 76 4.113 4.513 -7.699 1.00 0.00 H new ATOM 0 HA GLU A 76 6.271 2.981 -8.336 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.811 4.357 -9.866 1.00 0.00 H new ATOM 0 HB3 GLU A 76 5.703 5.783 -9.376 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.817 4.510 -10.163 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.708 3.401 -10.945 1.00 0.00 H new ATOM 1104 N THR A 77 7.221 5.813 -6.949 1.00 0.00 N ATOM 1105 CA THR A 77 8.353 6.502 -6.341 1.00 0.00 C ATOM 1106 C THR A 77 8.977 5.661 -5.233 1.00 0.00 C ATOM 1107 O THR A 77 10.087 5.149 -5.379 1.00 0.00 O ATOM 1108 CB THR A 77 7.934 7.866 -5.760 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.342 8.673 -6.784 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.132 8.591 -5.165 1.00 0.00 C ATOM 0 H THR A 77 6.328 6.294 -6.842 1.00 0.00 H new ATOM 0 HA THR A 77 9.087 6.662 -7.130 1.00 0.00 H new ATOM 0 HB THR A 77 7.205 7.691 -4.969 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.077 9.538 -6.407 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.812 9.551 -4.761 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.563 7.987 -4.367 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.880 8.755 -5.941 1.00 0.00 H new ATOM 1118 N HIS A 78 8.256 5.521 -4.125 1.00 0.00 N ATOM 1119 CA HIS A 78 8.740 4.740 -2.992 1.00 0.00 C ATOM 1120 C HIS A 78 9.081 3.316 -3.420 1.00 0.00 C ATOM 1121 O HIS A 78 10.204 2.852 -3.228 1.00 0.00 O ATOM 1122 CB HIS A 78 7.691 4.713 -1.879 1.00 0.00 C ATOM 1123 CG HIS A 78 7.683 5.950 -1.035 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.539 6.673 -0.770 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.688 6.591 -0.393 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.841 7.705 -0.003 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.138 7.679 0.241 1.00 0.00 N ATOM 0 H HIS A 78 7.335 5.938 -3.988 1.00 0.00 H new ATOM 0 HA HIS A 78 9.646 5.214 -2.616 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.705 4.580 -2.323 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.872 3.848 -1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.728 6.301 -0.381 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.145 8.445 0.363 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.649 8.356 0.808 1.00 0.00 H new ATOM 1135 N ALA A 79 8.103 2.627 -3.999 1.00 0.00 N ATOM 1136 CA ALA A 79 8.300 1.257 -4.455 1.00 0.00 C ATOM 1137 C ALA A 79 9.627 1.109 -5.192 1.00 0.00 C ATOM 1138 O ALA A 79 10.445 0.255 -4.851 1.00 0.00 O ATOM 1139 CB ALA A 79 7.146 0.827 -5.350 1.00 0.00 C ATOM 0 H ALA A 79 7.166 2.996 -4.163 1.00 0.00 H new ATOM 0 HA ALA A 79 8.327 0.609 -3.579 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.307 -0.198 -5.683 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.212 0.885 -4.792 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.093 1.486 -6.217 1.00 0.00 H new ATOM 1145 N ARG A 80 9.832 1.945 -6.205 1.00 0.00 N ATOM 1146 CA ARG A 80 11.059 1.905 -6.991 1.00 0.00 C ATOM 1147 C ARG A 80 12.284 1.843 -6.084 1.00 0.00 C ATOM 1148 O ARG A 80 13.236 1.112 -6.359 1.00 0.00 O ATOM 1149 CB ARG A 80 11.146 3.131 -7.902 1.00 0.00 C ATOM 1150 CG ARG A 80 10.545 2.911 -9.280 1.00 0.00 C ATOM 1151 CD ARG A 80 10.925 4.029 -10.239 1.00 0.00 C ATOM 1152 NE ARG A 80 12.242 3.815 -10.834 1.00 0.00 N ATOM 1153 CZ ARG A 80 12.487 2.904 -11.769 1.00 0.00 C ATOM 1154 NH1 ARG A 80 11.509 2.126 -12.213 1.00 0.00 N ATOM 1155 NH2 ARG A 80 13.711 2.770 -12.262 1.00 0.00 N ATOM 0 H ARG A 80 9.165 2.658 -6.500 1.00 0.00 H new ATOM 0 HA ARG A 80 11.038 1.005 -7.606 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.636 3.966 -7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.192 3.417 -8.013 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.887 1.956 -9.679 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.460 2.852 -9.200 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.177 4.099 -11.029 1.00 0.00 H new ATOM 0 HD3 ARG A 80 10.917 4.981 -9.708 1.00 0.00 H new ATOM 0 HE ARG A 80 13.016 4.397 -10.514 1.00 0.00 H new ATOM 0 HH11 ARG A 80 10.566 2.227 -11.836 1.00 0.00 H new ATOM 0 HH12 ARG A 80 11.699 1.427 -12.931 1.00 0.00 H new ATOM 0 HH21 ARG A 80 14.465 3.367 -11.923 1.00 0.00 H new ATOM 0 HH22 ARG A 80 13.898 2.070 -12.980 1.00 0.00 H new ATOM 1169 N ALA A 81 12.254 2.616 -5.003 1.00 0.00 N ATOM 1170 CA ALA A 81 13.361 2.648 -4.056 1.00 0.00 C ATOM 1171 C ALA A 81 13.544 1.293 -3.380 1.00 0.00 C ATOM 1172 O ALA A 81 14.669 0.838 -3.175 1.00 0.00 O ATOM 1173 CB ALA A 81 13.132 3.733 -3.014 1.00 0.00 C ATOM 0 H ALA A 81 11.475 3.228 -4.762 1.00 0.00 H new ATOM 0 HA ALA A 81 14.273 2.876 -4.608 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.966 3.746 -2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.058 4.702 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.207 3.529 -2.474 1.00 0.00 H new ATOM 1179 N ARG A 82 12.431 0.653 -3.035 1.00 0.00 N ATOM 1180 CA ARG A 82 12.470 -0.649 -2.381 1.00 0.00 C ATOM 1181 C ARG A 82 12.915 -1.735 -3.356 1.00 0.00 C ATOM 1182 O ARG A 82 13.917 -2.415 -3.130 1.00 0.00 O ATOM 1183 CB ARG A 82 11.094 -0.996 -1.807 1.00 0.00 C ATOM 1184 CG ARG A 82 10.562 0.040 -0.831 1.00 0.00 C ATOM 1185 CD ARG A 82 9.042 0.034 -0.786 1.00 0.00 C ATOM 1186 NE ARG A 82 8.504 1.304 -0.306 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.648 1.739 0.941 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.311 1.009 1.829 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.130 2.905 1.303 1.00 0.00 N ATOM 0 H ARG A 82 11.492 1.015 -3.198 1.00 0.00 H new ATOM 0 HA ARG A 82 13.194 -0.597 -1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.385 -1.107 -2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.153 -1.961 -1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.957 -0.160 0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.915 1.030 -1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.651 -0.172 -1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.702 -0.773 -0.137 1.00 0.00 H new ATOM 0 HE ARG A 82 7.989 1.889 -0.964 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.711 0.112 1.555 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.420 1.345 2.786 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.620 3.469 0.624 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.242 3.237 2.261 1.00 0.00 H new