USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=16 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 153:sc= -0.521! USER MOD Set 1.2: A 57 CYS SG : rot -46:sc= 0.938 USER MOD Set 1.3: A 75 CYS SG : rot -130:sc= 1.18 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -3.16! C(o=-1.6!,f=-1.7!) USER MOD Set 2.1: A 28 CYS SG : rot 20:sc= -0.768! USER MOD Set 2.2: A 31 CYS SG : rot -50:sc= 0.0308 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -2.48! C(o=-4.4!,f=-6.1!) USER MOD Set 2.4: A 51 CYS SG : rot 172:sc= -1.21 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=-0.00867 USER MOD Single : A 25 MET CE :methyl -153:sc= -0.162 (180deg=-1.82) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.0391 (180deg=-0.321) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= 0.634 (180deg=0.389) USER MOD Single : A 58 ASN : amide:sc= -4.41! C(o=-4.4!,f=-4.9!) USER MOD Single : A 60 ASN : amide:sc= -0.0321 X(o=-0.032,f=0) 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+ 175:sc= 0 (180deg=-0.0153) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 165:sc= -0.38 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.208 -11.234 0.831 1.00 0.00 N ATOM 310 CA MET A 25 -17.423 -10.154 0.245 1.00 0.00 C ATOM 311 C MET A 25 -16.057 -10.050 0.916 1.00 0.00 C ATOM 312 O MET A 25 -15.874 -10.437 2.071 1.00 0.00 O ATOM 313 CB MET A 25 -18.169 -8.824 0.373 1.00 0.00 C ATOM 314 CG MET A 25 -17.942 -8.126 1.704 1.00 0.00 C ATOM 315 SD MET A 25 -18.382 -9.159 3.114 1.00 0.00 S ATOM 316 CE MET A 25 -17.085 -8.724 4.270 1.00 0.00 C ATOM 0 HA MET A 25 -17.274 -10.378 -0.811 1.00 0.00 H new ATOM 0 HB2 MET A 25 -17.855 -8.162 -0.434 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.237 -9.001 0.242 1.00 0.00 H new ATOM 0 HG2 MET A 25 -16.894 -7.836 1.784 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.530 -7.208 1.733 1.00 0.00 H new ATOM 0 HE1 MET A 25 -16.911 -9.557 4.951 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.168 -8.505 3.723 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.386 -7.845 4.840 1.00 0.00 H new ATOM 326 N PRO A 26 -15.073 -9.516 0.178 1.00 0.00 N ATOM 327 CA PRO A 26 -13.706 -9.349 0.682 1.00 0.00 C ATOM 328 C PRO A 26 -13.613 -8.275 1.760 1.00 0.00 C ATOM 329 O PRO A 26 -14.392 -7.320 1.769 1.00 0.00 O ATOM 330 CB PRO A 26 -12.919 -8.927 -0.561 1.00 0.00 C ATOM 331 CG PRO A 26 -13.930 -8.298 -1.455 1.00 0.00 C ATOM 332 CD PRO A 26 -15.218 -9.033 -1.206 1.00 0.00 C ATOM 0 HA PRO A 26 -13.331 -10.258 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.124 -8.225 -0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.446 -9.784 -1.040 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.038 -7.236 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.631 -8.378 -2.500 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.082 -8.378 -1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.353 -9.857 -1.907 1.00 0.00 H new ATOM 340 N LEU A 27 -12.656 -8.435 2.668 1.00 0.00 N ATOM 341 CA LEU A 27 -12.461 -7.478 3.751 1.00 0.00 C ATOM 342 C LEU A 27 -11.266 -6.573 3.470 1.00 0.00 C ATOM 343 O LEU A 27 -10.131 -7.039 3.371 1.00 0.00 O ATOM 344 CB LEU A 27 -12.257 -8.214 5.077 1.00 0.00 C ATOM 345 CG LEU A 27 -12.843 -7.537 6.317 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.280 -6.133 6.475 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.362 -7.499 6.236 1.00 0.00 C ATOM 0 H LEU A 27 -12.003 -9.219 2.675 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.355 -6.858 3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.695 -9.208 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.187 -8.350 5.233 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.560 -8.120 7.194 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.708 -5.667 7.362 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.196 -6.185 6.580 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.531 -5.539 5.596 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.762 -7.014 7.126 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.665 -6.940 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.749 -8.516 6.172 1.00 0.00 H new ATOM 359 N CYS A 28 -11.529 -5.277 3.344 1.00 0.00 N ATOM 360 CA CYS A 28 -10.476 -4.305 3.076 1.00 0.00 C ATOM 361 C CYS A 28 -9.335 -4.449 4.079 1.00 0.00 C ATOM 362 O CYS A 28 -9.534 -4.312 5.286 1.00 0.00 O ATOM 363 CB CYS A 28 -11.040 -2.883 3.129 1.00 0.00 C ATOM 364 SG CYS A 28 -9.900 -1.608 2.502 1.00 0.00 S ATOM 0 H CYS A 28 -12.463 -4.875 3.423 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.085 -4.497 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.962 -2.847 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.302 -2.646 4.160 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.999 -2.164 1.748 1.00 0.00 H new ATOM 369 N ASP A 29 -8.139 -4.726 3.570 1.00 0.00 N ATOM 370 CA ASP A 29 -6.965 -4.887 4.420 1.00 0.00 C ATOM 371 C ASP A 29 -6.439 -3.532 4.882 1.00 0.00 C ATOM 372 O ASP A 29 -5.433 -3.452 5.588 1.00 0.00 O ATOM 373 CB ASP A 29 -5.868 -5.646 3.672 1.00 0.00 C ATOM 374 CG ASP A 29 -4.938 -6.391 4.609 1.00 0.00 C ATOM 375 OD1 ASP A 29 -3.955 -5.780 5.080 1.00 0.00 O ATOM 376 OD2 ASP A 29 -5.193 -7.585 4.872 1.00 0.00 O ATOM 0 H ASP A 29 -7.957 -4.844 2.573 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.259 -5.461 5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.326 -6.354 2.981 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.289 -4.944 3.072 1.00 0.00 H new ATOM 381 N LYS A 30 -7.125 -2.468 4.479 1.00 0.00 N ATOM 382 CA LYS A 30 -6.728 -1.115 4.851 1.00 0.00 C ATOM 383 C LYS A 30 -7.539 -0.619 6.044 1.00 0.00 C ATOM 384 O LYS A 30 -6.978 -0.208 7.061 1.00 0.00 O ATOM 385 CB LYS A 30 -6.910 -0.164 3.667 1.00 0.00 C ATOM 386 CG LYS A 30 -6.521 1.272 3.974 1.00 0.00 C ATOM 387 CD LYS A 30 -5.087 1.561 3.566 1.00 0.00 C ATOM 388 CE LYS A 30 -4.616 2.906 4.098 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.523 2.913 5.584 1.00 0.00 N ATOM 0 H LYS A 30 -7.959 -2.516 3.894 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.675 -1.137 5.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.312 -0.522 2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.952 -0.189 3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.193 1.952 3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.642 1.463 5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.435 0.772 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.008 1.551 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.641 3.144 3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.305 3.686 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.940 3.717 5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.476 3.000 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.088 2.026 5.909 1.00 0.00 H new ATOM 403 N CYS A 31 -8.860 -0.662 5.914 1.00 0.00 N ATOM 404 CA CYS A 31 -9.749 -0.218 6.982 1.00 0.00 C ATOM 405 C CYS A 31 -10.539 -1.391 7.555 1.00 0.00 C ATOM 406 O CYS A 31 -11.519 -1.201 8.274 1.00 0.00 O ATOM 407 CB CYS A 31 -10.710 0.853 6.461 1.00 0.00 C ATOM 408 SG CYS A 31 -11.879 0.253 5.200 1.00 0.00 S ATOM 0 H CYS A 31 -9.340 -1.000 5.080 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.137 0.208 7.777 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.274 1.259 7.301 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.129 1.674 6.041 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.227 -0.382 4.271 1.00 0.00 H new ATOM 413 N GLY A 32 -10.105 -2.605 7.229 1.00 0.00 N ATOM 414 CA GLY A 32 -10.783 -3.791 7.720 1.00 0.00 C ATOM 415 C GLY A 32 -12.289 -3.622 7.763 1.00 0.00 C ATOM 416 O GLY A 32 -12.933 -3.985 8.747 1.00 0.00 O ATOM 0 H GLY A 32 -9.297 -2.788 6.634 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.534 -4.639 7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.418 -4.027 8.720 1.00 0.00 H new ATOM 420 N SER A 33 -12.851 -3.068 6.693 1.00 0.00 N ATOM 421 CA SER A 33 -14.290 -2.847 6.615 1.00 0.00 C ATOM 422 C SER A 33 -14.887 -3.573 5.412 1.00 0.00 C ATOM 423 O SER A 33 -14.374 -3.477 4.298 1.00 0.00 O ATOM 424 CB SER A 33 -14.593 -1.350 6.523 1.00 0.00 C ATOM 425 OG SER A 33 -15.837 -1.043 7.129 1.00 0.00 O ATOM 0 H SER A 33 -12.332 -2.764 5.869 1.00 0.00 H new ATOM 0 HA SER A 33 -14.744 -3.248 7.521 1.00 0.00 H new ATOM 0 HB2 SER A 33 -13.798 -0.784 7.010 1.00 0.00 H new ATOM 0 HB3 SER A 33 -14.609 -1.043 5.477 1.00 0.00 H new ATOM 0 HG SER A 33 -16.007 -0.080 7.058 1.00 0.00 H new ATOM 431 N GLY A 34 -15.975 -4.299 5.648 1.00 0.00 N ATOM 432 CA GLY A 34 -16.625 -5.031 4.576 1.00 0.00 C ATOM 433 C GLY A 34 -16.660 -4.249 3.278 1.00 0.00 C ATOM 434 O GLY A 34 -16.865 -3.035 3.283 1.00 0.00 O ATOM 0 H GLY A 34 -16.418 -4.394 6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.102 -5.974 4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.644 -5.279 4.875 1.00 0.00 H new ATOM 438 N ILE A 35 -16.458 -4.945 2.164 1.00 0.00 N ATOM 439 CA ILE A 35 -16.466 -4.307 0.854 1.00 0.00 C ATOM 440 C ILE A 35 -17.665 -4.762 0.029 1.00 0.00 C ATOM 441 O ILE A 35 -17.895 -5.959 -0.144 1.00 0.00 O ATOM 442 CB ILE A 35 -15.175 -4.610 0.071 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.950 -4.176 0.879 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.198 -3.912 -1.280 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.678 -4.891 0.479 1.00 0.00 C ATOM 0 H ILE A 35 -16.287 -5.950 2.143 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.532 -3.233 1.027 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.114 -5.685 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.807 -3.102 0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.141 -4.355 1.937 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.279 -4.136 -1.821 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.053 -4.264 -1.857 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.278 -2.835 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.851 -4.534 1.093 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.802 -5.964 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.463 -4.691 -0.571 1.00 0.00 H new ATOM 457 N VAL A 36 -18.427 -3.799 -0.481 1.00 0.00 N ATOM 458 CA VAL A 36 -19.601 -4.100 -1.291 1.00 0.00 C ATOM 459 C VAL A 36 -19.933 -2.945 -2.229 1.00 0.00 C ATOM 460 O VAL A 36 -20.151 -1.817 -1.788 1.00 0.00 O ATOM 461 CB VAL A 36 -20.828 -4.401 -0.410 1.00 0.00 C ATOM 462 CG1 VAL A 36 -20.969 -3.354 0.685 1.00 0.00 C ATOM 463 CG2 VAL A 36 -22.089 -4.468 -1.259 1.00 0.00 C ATOM 0 H VAL A 36 -18.252 -2.803 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.360 -4.985 -1.881 1.00 0.00 H new ATOM 0 HB VAL A 36 -20.684 -5.372 0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -21.841 -3.583 1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -20.076 -3.358 1.310 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.091 -2.369 0.233 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -22.946 -4.681 -0.621 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -22.240 -3.513 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -21.985 -5.258 -2.003 1.00 0.00 H new ATOM 473 N GLY A 37 -19.970 -3.235 -3.526 1.00 0.00 N ATOM 474 CA GLY A 37 -20.276 -2.210 -4.506 1.00 0.00 C ATOM 475 C GLY A 37 -19.095 -1.892 -5.401 1.00 0.00 C ATOM 476 O GLY A 37 -19.230 -1.839 -6.623 1.00 0.00 O ATOM 0 H GLY A 37 -19.794 -4.161 -3.915 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.115 -2.538 -5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.593 -1.303 -3.991 1.00 0.00 H new ATOM 480 N ALA A 38 -17.934 -1.678 -4.791 1.00 0.00 N ATOM 481 CA ALA A 38 -16.724 -1.363 -5.541 1.00 0.00 C ATOM 482 C ALA A 38 -15.475 -1.751 -4.756 1.00 0.00 C ATOM 483 O ALA A 38 -15.301 -1.346 -3.607 1.00 0.00 O ATOM 484 CB ALA A 38 -16.690 0.117 -5.892 1.00 0.00 C ATOM 0 H ALA A 38 -17.806 -1.717 -3.780 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.737 -1.943 -6.463 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.781 0.337 -6.452 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.560 0.367 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.705 0.708 -4.977 1.00 0.00 H new ATOM 490 N VAL A 39 -14.608 -2.539 -5.384 1.00 0.00 N ATOM 491 CA VAL A 39 -13.375 -2.982 -4.744 1.00 0.00 C ATOM 492 C VAL A 39 -12.199 -2.918 -5.713 1.00 0.00 C ATOM 493 O VAL A 39 -12.385 -2.861 -6.929 1.00 0.00 O ATOM 494 CB VAL A 39 -13.506 -4.419 -4.207 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.125 -5.427 -5.281 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.649 -4.603 -2.964 1.00 0.00 C ATOM 0 H VAL A 39 -14.737 -2.884 -6.335 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.191 -2.306 -3.909 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.546 -4.592 -3.932 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.224 -6.437 -4.883 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.785 -5.309 -6.141 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.093 -5.258 -5.589 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.754 -5.624 -2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.605 -4.411 -3.210 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.974 -3.906 -2.192 1.00 0.00 H new ATOM 506 N VAL A 40 -10.988 -2.927 -5.166 1.00 0.00 N ATOM 507 CA VAL A 40 -9.781 -2.872 -5.982 1.00 0.00 C ATOM 508 C VAL A 40 -8.770 -3.925 -5.540 1.00 0.00 C ATOM 509 O VAL A 40 -8.074 -3.752 -4.539 1.00 0.00 O ATOM 510 CB VAL A 40 -9.120 -1.482 -5.914 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.837 -1.460 -6.730 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.086 -0.410 -6.394 1.00 0.00 C ATOM 0 H VAL A 40 -10.817 -2.972 -4.162 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.085 -3.072 -7.010 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.865 -1.270 -4.876 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.385 -0.470 -6.670 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.142 -2.201 -6.335 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.064 -1.693 -7.770 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.603 0.566 -6.339 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.374 -0.615 -7.425 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.974 -0.411 -5.762 1.00 0.00 H new ATOM 522 N LYS A 41 -8.694 -5.016 -6.293 1.00 0.00 N ATOM 523 CA LYS A 41 -7.767 -6.098 -5.982 1.00 0.00 C ATOM 524 C LYS A 41 -6.609 -6.124 -6.973 1.00 0.00 C ATOM 525 O LYS A 41 -6.816 -6.222 -8.182 1.00 0.00 O ATOM 526 CB LYS A 41 -8.497 -7.443 -5.998 1.00 0.00 C ATOM 527 CG LYS A 41 -7.624 -8.604 -6.444 1.00 0.00 C ATOM 528 CD LYS A 41 -8.460 -9.780 -6.920 1.00 0.00 C ATOM 529 CE LYS A 41 -7.750 -11.103 -6.679 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.287 -12.187 -7.546 1.00 0.00 N ATOM 0 H LYS A 41 -9.264 -5.175 -7.124 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.364 -5.922 -4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.881 -7.651 -4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.359 -7.371 -6.662 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.964 -8.277 -7.248 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.987 -8.920 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.418 -9.780 -6.401 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.674 -9.669 -7.983 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.683 -10.982 -6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.858 -11.388 -5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.777 -13.072 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.299 -12.320 -7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.161 -11.927 -8.545 1.00 0.00 H new ATOM 544 N ALA A 42 -5.389 -6.038 -6.453 1.00 0.00 N ATOM 545 CA ALA A 42 -4.197 -6.056 -7.293 1.00 0.00 C ATOM 546 C ALA A 42 -3.841 -7.479 -7.710 1.00 0.00 C ATOM 547 O ALA A 42 -4.170 -7.913 -8.814 1.00 0.00 O ATOM 548 CB ALA A 42 -3.029 -5.409 -6.565 1.00 0.00 C ATOM 0 H ALA A 42 -5.200 -5.955 -5.454 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.410 -5.484 -8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.146 -5.429 -7.204 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.278 -4.376 -6.323 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.825 -5.958 -5.646 1.00 0.00 H new ATOM 554 N ARG A 43 -3.165 -8.199 -6.821 1.00 0.00 N ATOM 555 CA ARG A 43 -2.762 -9.572 -7.098 1.00 0.00 C ATOM 556 C ARG A 43 -3.742 -10.563 -6.476 1.00 0.00 C ATOM 557 O ARG A 43 -4.586 -11.133 -7.167 1.00 0.00 O ATOM 558 CB ARG A 43 -1.352 -9.830 -6.564 1.00 0.00 C ATOM 559 CG ARG A 43 -0.566 -10.841 -7.383 1.00 0.00 C ATOM 560 CD ARG A 43 0.922 -10.770 -7.076 1.00 0.00 C ATOM 561 NE ARG A 43 1.706 -11.620 -7.968 1.00 0.00 N ATOM 562 CZ ARG A 43 1.853 -11.384 -9.267 1.00 0.00 C ATOM 563 NH1 ARG A 43 1.272 -10.329 -9.822 1.00 0.00 N ATOM 564 NH2 ARG A 43 2.582 -12.204 -10.014 1.00 0.00 N ATOM 0 H ARG A 43 -2.885 -7.854 -5.903 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.766 -9.714 -8.179 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.803 -8.888 -6.541 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.421 -10.184 -5.535 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.934 -11.845 -7.174 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.729 -10.656 -8.445 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.262 -9.738 -7.167 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.094 -11.073 -6.043 1.00 0.00 H new ATOM 0 HE ARG A 43 2.166 -12.440 -7.572 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.711 -9.697 -9.251 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.386 -10.150 -10.820 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.030 -13.017 -9.591 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.694 -12.022 -11.011 1.00 0.00 H new ATOM 578 N ASP A 44 -3.623 -10.763 -5.168 1.00 0.00 N ATOM 579 CA ASP A 44 -4.498 -11.684 -4.453 1.00 0.00 C ATOM 580 C ASP A 44 -5.289 -10.953 -3.372 1.00 0.00 C ATOM 581 O ASP A 44 -6.365 -11.395 -2.968 1.00 0.00 O ATOM 582 CB ASP A 44 -3.681 -12.815 -3.827 1.00 0.00 C ATOM 583 CG ASP A 44 -3.439 -13.958 -4.793 1.00 0.00 C ATOM 584 OD1 ASP A 44 -3.077 -13.683 -5.957 1.00 0.00 O ATOM 585 OD2 ASP A 44 -3.612 -15.126 -4.387 1.00 0.00 O ATOM 0 H ASP A 44 -2.929 -10.300 -4.582 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.202 -12.108 -5.169 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.723 -12.422 -3.487 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.202 -13.191 -2.947 1.00 0.00 H new ATOM 590 N LYS A 45 -4.749 -9.831 -2.907 1.00 0.00 N ATOM 591 CA LYS A 45 -5.403 -9.038 -1.874 1.00 0.00 C ATOM 592 C LYS A 45 -6.417 -8.076 -2.486 1.00 0.00 C ATOM 593 O LYS A 45 -6.417 -7.847 -3.696 1.00 0.00 O ATOM 594 CB LYS A 45 -4.363 -8.255 -1.069 1.00 0.00 C ATOM 595 CG LYS A 45 -3.791 -9.032 0.104 1.00 0.00 C ATOM 596 CD LYS A 45 -3.352 -8.106 1.226 1.00 0.00 C ATOM 597 CE LYS A 45 -2.088 -7.344 0.858 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.859 -8.115 1.191 1.00 0.00 N ATOM 0 H LYS A 45 -3.859 -9.451 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.932 -9.720 -1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.549 -7.962 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.819 -7.337 -0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.540 -9.730 0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.941 -9.626 -0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.151 -7.400 1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.177 -8.687 2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.097 -7.118 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.072 -6.390 1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.048 -7.467 1.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.987 -8.595 2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.682 -8.823 0.450 1.00 0.00 H new ATOM 612 N TYR A 46 -7.277 -7.516 -1.643 1.00 0.00 N ATOM 613 CA TYR A 46 -8.297 -6.580 -2.102 1.00 0.00 C ATOM 614 C TYR A 46 -8.251 -5.286 -1.295 1.00 0.00 C ATOM 615 O TYR A 46 -7.936 -5.294 -0.105 1.00 0.00 O ATOM 616 CB TYR A 46 -9.685 -7.212 -1.994 1.00 0.00 C ATOM 617 CG TYR A 46 -9.840 -8.476 -2.810 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.057 -9.594 -2.550 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.769 -8.551 -3.841 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.195 -10.750 -3.293 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.914 -9.704 -4.588 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.125 -10.801 -4.310 1.00 0.00 C ATOM 623 OH TYR A 46 -10.266 -11.950 -5.053 1.00 0.00 O ATOM 0 H TYR A 46 -7.288 -7.694 -0.639 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.093 -6.344 -3.146 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.892 -7.437 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.431 -6.487 -2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.328 -9.558 -1.754 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.388 -7.694 -4.062 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.578 -11.610 -3.079 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.641 -9.746 -5.385 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.964 -11.819 -5.728 1.00 0.00 H new ATOM 633 N ARG A 47 -8.567 -4.175 -1.953 1.00 0.00 N ATOM 634 CA ARG A 47 -8.562 -2.872 -1.298 1.00 0.00 C ATOM 635 C ARG A 47 -9.649 -1.969 -1.875 1.00 0.00 C ATOM 636 O ARG A 47 -9.926 -2.002 -3.074 1.00 0.00 O ATOM 637 CB ARG A 47 -7.194 -2.205 -1.454 1.00 0.00 C ATOM 638 CG ARG A 47 -6.050 -3.018 -0.871 1.00 0.00 C ATOM 639 CD ARG A 47 -5.766 -2.625 0.571 1.00 0.00 C ATOM 640 NE ARG A 47 -4.594 -3.313 1.105 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.373 -2.789 1.112 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.166 -1.577 0.617 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.357 -3.478 1.615 1.00 0.00 N ATOM 0 H ARG A 47 -8.829 -4.151 -2.938 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.766 -3.025 -0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.002 -2.032 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.218 -1.229 -0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.295 -4.079 -0.919 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.153 -2.870 -1.473 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.612 -1.548 0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.634 -2.857 1.188 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.720 -4.247 1.494 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.945 -1.044 0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.228 -1.177 0.624 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.513 -4.411 1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.420 -3.075 1.620 1.00 0.00 H new ATOM 657 N HIS A 48 -10.262 -1.165 -1.012 1.00 0.00 N ATOM 658 CA HIS A 48 -11.319 -0.253 -1.436 1.00 0.00 C ATOM 659 C HIS A 48 -10.834 0.653 -2.564 1.00 0.00 C ATOM 660 O HIS A 48 -9.636 0.805 -2.799 1.00 0.00 O ATOM 661 CB HIS A 48 -11.795 0.593 -0.255 1.00 0.00 C ATOM 662 CG HIS A 48 -12.910 -0.037 0.522 1.00 0.00 C ATOM 663 ND1 HIS A 48 -12.962 -0.035 1.900 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.020 -0.691 0.106 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.054 -0.662 2.298 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.714 -1.069 1.229 1.00 0.00 N ATOM 0 H HIS A 48 -10.045 -1.126 -0.016 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.153 -0.849 -1.806 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.954 0.774 0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.124 1.565 -0.624 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.266 0.385 2.516 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.306 -0.880 -0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.356 -0.816 3.323 1.00 0.00 H new ATOM 674 N PRO A 49 -11.787 1.270 -3.279 1.00 0.00 N ATOM 675 CA PRO A 49 -11.482 2.171 -4.394 1.00 0.00 C ATOM 676 C PRO A 49 -10.850 3.478 -3.926 1.00 0.00 C ATOM 677 O PRO A 49 -10.351 4.260 -4.734 1.00 0.00 O ATOM 678 CB PRO A 49 -12.852 2.435 -5.022 1.00 0.00 C ATOM 679 CG PRO A 49 -13.825 2.217 -3.915 1.00 0.00 C ATOM 680 CD PRO A 49 -13.236 1.135 -3.054 1.00 0.00 C ATOM 0 HA PRO A 49 -10.759 1.736 -5.084 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -12.919 3.450 -5.414 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.042 1.759 -5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -13.977 3.132 -3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.799 1.920 -4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.494 1.272 -2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.598 0.149 -3.345 1.00 0.00 H new ATOM 688 N GLU A 50 -10.874 3.707 -2.617 1.00 0.00 N ATOM 689 CA GLU A 50 -10.303 4.920 -2.043 1.00 0.00 C ATOM 690 C GLU A 50 -9.151 4.585 -1.100 1.00 0.00 C ATOM 691 O GLU A 50 -8.240 5.391 -0.904 1.00 0.00 O ATOM 692 CB GLU A 50 -11.377 5.710 -1.293 1.00 0.00 C ATOM 693 CG GLU A 50 -11.984 4.955 -0.123 1.00 0.00 C ATOM 694 CD GLU A 50 -13.321 5.525 0.309 1.00 0.00 C ATOM 695 OE1 GLU A 50 -14.196 5.714 -0.561 1.00 0.00 O ATOM 696 OE2 GLU A 50 -13.492 5.782 1.520 1.00 0.00 O ATOM 0 H GLU A 50 -11.282 3.069 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.916 5.531 -2.859 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.943 6.640 -0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.170 5.981 -1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.112 3.908 -0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.293 4.981 0.719 1.00 0.00 H new ATOM 703 N CYS A 51 -9.199 3.392 -0.517 1.00 0.00 N ATOM 704 CA CYS A 51 -8.161 2.949 0.406 1.00 0.00 C ATOM 705 C CYS A 51 -6.861 2.654 -0.337 1.00 0.00 C ATOM 706 O CYS A 51 -5.770 2.884 0.184 1.00 0.00 O ATOM 707 CB CYS A 51 -8.622 1.704 1.165 1.00 0.00 C ATOM 708 SG CYS A 51 -9.917 2.025 2.406 1.00 0.00 S ATOM 0 H CYS A 51 -9.946 2.714 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.976 3.753 1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.994 0.972 0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.762 1.255 1.661 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.364 0.895 2.869 1.00 0.00 H new ATOM 713 N PHE A 52 -6.987 2.143 -1.557 1.00 0.00 N ATOM 714 CA PHE A 52 -5.823 1.815 -2.373 1.00 0.00 C ATOM 715 C PHE A 52 -4.871 3.005 -2.465 1.00 0.00 C ATOM 716 O PHE A 52 -5.108 3.946 -3.222 1.00 0.00 O ATOM 717 CB PHE A 52 -6.261 1.388 -3.775 1.00 0.00 C ATOM 718 CG PHE A 52 -5.372 0.343 -4.388 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.043 -0.804 -3.685 1.00 0.00 C ATOM 720 CD2 PHE A 52 -4.866 0.509 -5.667 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.225 -1.767 -4.246 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.047 -0.450 -6.233 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.727 -1.590 -5.522 1.00 0.00 C ATOM 0 H PHE A 52 -7.883 1.947 -2.003 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.297 0.987 -1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.280 1.004 -3.728 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.280 2.264 -4.424 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.430 -0.948 -2.687 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.114 1.398 -6.228 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.976 -2.657 -3.687 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.658 -0.308 -7.230 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.089 -2.341 -5.963 1.00 0.00 H new ATOM 733 N VAL A 53 -3.794 2.954 -1.688 1.00 0.00 N ATOM 734 CA VAL A 53 -2.805 4.026 -1.682 1.00 0.00 C ATOM 735 C VAL A 53 -1.482 3.549 -1.093 1.00 0.00 C ATOM 736 O VAL A 53 -1.373 2.418 -0.618 1.00 0.00 O ATOM 737 CB VAL A 53 -3.302 5.243 -0.880 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.615 5.758 -1.450 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.454 4.886 0.591 1.00 0.00 C ATOM 0 H VAL A 53 -3.584 2.182 -1.055 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.652 4.322 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.561 6.038 -0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.951 6.618 -0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.469 6.055 -2.489 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.367 4.971 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.806 5.758 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.175 4.075 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.490 4.569 0.990 1.00 0.00 H new ATOM 749 N CYS A 54 -0.478 4.419 -1.128 1.00 0.00 N ATOM 750 CA CYS A 54 0.839 4.088 -0.598 1.00 0.00 C ATOM 751 C CYS A 54 0.804 3.989 0.925 1.00 0.00 C ATOM 752 O CYS A 54 -0.177 4.374 1.559 1.00 0.00 O ATOM 753 CB CYS A 54 1.864 5.140 -1.028 1.00 0.00 C ATOM 754 SG CYS A 54 3.594 4.663 -0.718 1.00 0.00 S ATOM 0 H CYS A 54 -0.552 5.359 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 54 1.132 3.118 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.739 5.340 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.655 6.071 -0.502 1.00 0.00 H new ATOM 0 HG CYS A 54 4.369 5.265 -1.571 1.00 0.00 H new ATOM 759 N ALA A 55 1.882 3.471 1.503 1.00 0.00 N ATOM 760 CA ALA A 55 1.976 3.323 2.950 1.00 0.00 C ATOM 761 C ALA A 55 2.923 4.358 3.548 1.00 0.00 C ATOM 762 O ALA A 55 3.009 4.504 4.767 1.00 0.00 O ATOM 763 CB ALA A 55 2.434 1.917 3.309 1.00 0.00 C ATOM 0 H ALA A 55 2.703 3.147 0.992 1.00 0.00 H new ATOM 0 HA ALA A 55 0.985 3.489 3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.500 1.821 4.393 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.718 1.191 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.413 1.730 2.868 1.00 0.00 H new ATOM 769 N ASP A 56 3.633 5.073 2.682 1.00 0.00 N ATOM 770 CA ASP A 56 4.574 6.095 3.124 1.00 0.00 C ATOM 771 C ASP A 56 4.030 7.493 2.844 1.00 0.00 C ATOM 772 O ASP A 56 4.191 8.407 3.653 1.00 0.00 O ATOM 773 CB ASP A 56 5.924 5.911 2.429 1.00 0.00 C ATOM 774 CG ASP A 56 7.072 6.487 3.233 1.00 0.00 C ATOM 775 OD1 ASP A 56 6.934 7.622 3.736 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.111 5.804 3.359 1.00 0.00 O ATOM 0 H ASP A 56 3.575 4.963 1.670 1.00 0.00 H new ATOM 0 HA ASP A 56 4.710 5.987 4.200 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.100 4.849 2.259 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.894 6.390 1.450 1.00 0.00 H new ATOM 781 N CYS A 57 3.386 7.651 1.693 1.00 0.00 N ATOM 782 CA CYS A 57 2.819 8.937 1.304 1.00 0.00 C ATOM 783 C CYS A 57 1.303 8.839 1.151 1.00 0.00 C ATOM 784 O CYS A 57 0.607 9.853 1.108 1.00 0.00 O ATOM 785 CB CYS A 57 3.444 9.418 -0.007 1.00 0.00 C ATOM 786 SG CYS A 57 3.276 8.242 -1.387 1.00 0.00 S ATOM 0 H CYS A 57 3.244 6.904 1.013 1.00 0.00 H new ATOM 0 HA CYS A 57 3.042 9.657 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.982 10.364 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.503 9.617 0.159 1.00 0.00 H new ATOM 0 HG CYS A 57 3.588 7.048 -0.980 1.00 0.00 H new ATOM 791 N ASN A 58 0.800 7.612 1.070 1.00 0.00 N ATOM 792 CA ASN A 58 -0.632 7.381 0.923 1.00 0.00 C ATOM 793 C ASN A 58 -1.145 7.966 -0.390 1.00 0.00 C ATOM 794 O ASN A 58 -2.208 8.586 -0.434 1.00 0.00 O ATOM 795 CB ASN A 58 -1.393 7.997 2.099 1.00 0.00 C ATOM 796 CG ASN A 58 -2.716 7.303 2.358 1.00 0.00 C ATOM 797 OD1 ASN A 58 -3.756 7.710 1.838 1.00 0.00 O ATOM 798 ND2 ASN A 58 -2.684 6.249 3.165 1.00 0.00 N ATOM 0 H ASN A 58 1.363 6.762 1.104 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.802 6.304 0.913 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.776 7.943 2.996 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.573 9.053 1.899 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -3.543 5.742 3.376 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -1.800 5.946 3.574 1.00 0.00 H new ATOM 805 N LEU A 59 -0.382 7.764 -1.459 1.00 0.00 N ATOM 806 CA LEU A 59 -0.758 8.270 -2.774 1.00 0.00 C ATOM 807 C LEU A 59 -1.615 7.254 -3.524 1.00 0.00 C ATOM 808 O LEU A 59 -1.444 6.046 -3.365 1.00 0.00 O ATOM 809 CB LEU A 59 0.491 8.602 -3.591 1.00 0.00 C ATOM 810 CG LEU A 59 0.254 9.009 -5.046 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.278 10.432 -5.122 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.536 8.873 -5.854 1.00 0.00 C ATOM 0 H LEU A 59 0.501 7.253 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.344 9.178 -2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 59 1.023 9.411 -3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 59 1.149 7.733 -3.581 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.493 8.340 -5.473 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.441 10.704 -6.165 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.221 10.498 -4.579 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.446 11.115 -4.677 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.348 9.167 -6.887 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.305 9.517 -5.428 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.875 7.837 -5.827 1.00 0.00 H new ATOM 824 N ASN A 60 -2.535 7.753 -4.343 1.00 0.00 N ATOM 825 CA ASN A 60 -3.417 6.889 -5.119 1.00 0.00 C ATOM 826 C ASN A 60 -2.613 5.985 -6.048 1.00 0.00 C ATOM 827 O ASN A 60 -1.861 6.462 -6.899 1.00 0.00 O ATOM 828 CB ASN A 60 -4.402 7.730 -5.934 1.00 0.00 C ATOM 829 CG ASN A 60 -5.530 8.283 -5.085 1.00 0.00 C ATOM 830 OD1 ASN A 60 -5.665 9.496 -4.926 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.348 7.392 -4.535 1.00 0.00 N ATOM 0 H ASN A 60 -2.689 8.751 -4.486 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.974 6.262 -4.423 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -3.868 8.555 -6.406 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.819 7.121 -6.736 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.126 7.704 -3.954 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.198 6.396 -4.694 1.00 0.00 H new ATOM 838 N LEU A 61 -2.777 4.677 -5.879 1.00 0.00 N ATOM 839 CA LEU A 61 -2.067 3.705 -6.703 1.00 0.00 C ATOM 840 C LEU A 61 -3.002 3.077 -7.732 1.00 0.00 C ATOM 841 O LEU A 61 -2.558 2.562 -8.758 1.00 0.00 O ATOM 842 CB LEU A 61 -1.453 2.614 -5.823 1.00 0.00 C ATOM 843 CG LEU A 61 -0.598 3.099 -4.652 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.159 1.925 -3.790 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.610 3.873 -5.158 1.00 0.00 C ATOM 0 H LEU A 61 -3.395 4.266 -5.179 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.271 4.227 -7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.260 1.998 -5.427 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.839 1.970 -6.453 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.202 3.768 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.449 2.289 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.038 1.413 -3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.427 1.231 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.207 4.210 -4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.215 3.227 -5.794 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.274 4.737 -5.732 1.00 0.00 H new ATOM 857 N LYS A 62 -4.300 3.126 -7.452 1.00 0.00 N ATOM 858 CA LYS A 62 -5.299 2.566 -8.354 1.00 0.00 C ATOM 859 C LYS A 62 -4.909 2.799 -9.810 1.00 0.00 C ATOM 860 O LYS A 62 -4.602 1.855 -10.537 1.00 0.00 O ATOM 861 CB LYS A 62 -6.671 3.187 -8.077 1.00 0.00 C ATOM 862 CG LYS A 62 -7.686 2.936 -9.179 1.00 0.00 C ATOM 863 CD LYS A 62 -8.283 1.542 -9.080 1.00 0.00 C ATOM 864 CE LYS A 62 -8.733 1.031 -10.440 1.00 0.00 C ATOM 865 NZ LYS A 62 -9.180 -0.388 -10.378 1.00 0.00 N ATOM 0 H LYS A 62 -4.685 3.548 -6.607 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.350 1.492 -8.177 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.059 2.788 -7.140 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.553 4.262 -7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.482 3.679 -9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.208 3.060 -10.151 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.546 0.858 -8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.132 1.556 -8.396 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -9.548 1.653 -10.810 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.913 1.123 -11.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -9.479 -0.699 -11.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.395 -0.985 -10.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -9.979 -0.472 -9.718 1.00 0.00 H new ATOM 879 N GLN A 63 -4.922 4.061 -10.227 1.00 0.00 N ATOM 880 CA GLN A 63 -4.569 4.415 -11.596 1.00 0.00 C ATOM 881 C GLN A 63 -3.061 4.327 -11.810 1.00 0.00 C ATOM 882 O GLN A 63 -2.596 3.851 -12.845 1.00 0.00 O ATOM 883 CB GLN A 63 -5.060 5.827 -11.923 1.00 0.00 C ATOM 884 CG GLN A 63 -4.682 6.861 -10.875 1.00 0.00 C ATOM 885 CD GLN A 63 -4.977 8.279 -11.321 1.00 0.00 C ATOM 886 OE1 GLN A 63 -4.065 9.066 -11.572 1.00 0.00 O ATOM 887 NE2 GLN A 63 -6.259 8.613 -11.423 1.00 0.00 N ATOM 0 H GLN A 63 -5.173 4.854 -9.637 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.055 3.704 -12.265 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.650 6.131 -12.886 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.145 5.810 -12.030 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.225 6.654 -9.953 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.620 6.770 -10.646 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -6.983 7.929 -11.205 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -6.519 9.554 -11.719 1.00 0.00 H new ATOM 896 N LYS A 64 -2.301 4.791 -10.823 1.00 0.00 N ATOM 897 CA LYS A 64 -0.845 4.764 -10.901 1.00 0.00 C ATOM 898 C LYS A 64 -0.320 3.338 -10.774 1.00 0.00 C ATOM 899 O LYS A 64 -1.092 2.392 -10.623 1.00 0.00 O ATOM 900 CB LYS A 64 -0.239 5.641 -9.803 1.00 0.00 C ATOM 901 CG LYS A 64 -0.681 7.093 -9.872 1.00 0.00 C ATOM 902 CD LYS A 64 0.064 7.950 -8.862 1.00 0.00 C ATOM 903 CE LYS A 64 -0.334 9.414 -8.973 1.00 0.00 C ATOM 904 NZ LYS A 64 -1.724 9.650 -8.494 1.00 0.00 N ATOM 0 H LYS A 64 -2.670 5.190 -9.960 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.551 5.156 -11.875 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.513 5.232 -8.830 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.848 5.597 -9.873 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.509 7.480 -10.876 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.753 7.157 -9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.144 7.591 -7.854 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.138 7.851 -9.020 1.00 0.00 H new ATOM 0 HE2 LYS A 64 0.358 10.023 -8.392 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.248 9.736 -10.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.927 10.670 -8.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.394 9.156 -9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.823 9.289 -7.524 1.00 0.00 H new ATOM 918 N GLY A 65 1.000 3.190 -10.837 1.00 0.00 N ATOM 919 CA GLY A 65 1.606 1.876 -10.726 1.00 0.00 C ATOM 920 C GLY A 65 1.735 1.416 -9.288 1.00 0.00 C ATOM 921 O GLY A 65 2.446 2.032 -8.493 1.00 0.00 O ATOM 0 H GLY A 65 1.661 3.957 -10.963 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.007 1.155 -11.282 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.593 1.894 -11.188 1.00 0.00 H new ATOM 925 N TYR A 66 1.044 0.333 -8.951 1.00 0.00 N ATOM 926 CA TYR A 66 1.081 -0.207 -7.597 1.00 0.00 C ATOM 927 C TYR A 66 2.283 -1.127 -7.410 1.00 0.00 C ATOM 928 O TYR A 66 2.878 -1.596 -8.380 1.00 0.00 O ATOM 929 CB TYR A 66 -0.211 -0.969 -7.294 1.00 0.00 C ATOM 930 CG TYR A 66 -0.248 -2.358 -7.889 1.00 0.00 C ATOM 931 CD1 TYR A 66 -0.748 -2.575 -9.167 1.00 0.00 C ATOM 932 CD2 TYR A 66 0.216 -3.455 -7.173 1.00 0.00 C ATOM 933 CE1 TYR A 66 -0.785 -3.843 -9.715 1.00 0.00 C ATOM 934 CE2 TYR A 66 0.185 -4.726 -7.713 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.316 -4.915 -8.984 1.00 0.00 C ATOM 936 OH TYR A 66 -0.351 -6.180 -9.525 1.00 0.00 O ATOM 0 H TYR A 66 0.451 -0.188 -9.597 1.00 0.00 H new ATOM 0 HA TYR A 66 1.174 0.628 -6.902 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.335 -1.042 -6.214 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.058 -0.397 -7.674 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.114 -1.738 -9.742 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.608 -3.311 -6.177 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.179 -3.994 -10.709 1.00 0.00 H new ATOM 0 HE2 TYR A 66 0.551 -5.567 -7.143 1.00 0.00 H new ATOM 0 HH TYR A 66 0.017 -6.821 -8.882 1.00 0.00 H new ATOM 946 N PHE A 67 2.635 -1.382 -6.154 1.00 0.00 N ATOM 947 CA PHE A 67 3.766 -2.246 -5.837 1.00 0.00 C ATOM 948 C PHE A 67 3.479 -3.085 -4.595 1.00 0.00 C ATOM 949 O PHE A 67 2.598 -2.756 -3.800 1.00 0.00 O ATOM 950 CB PHE A 67 5.029 -1.409 -5.620 1.00 0.00 C ATOM 951 CG PHE A 67 5.771 -1.104 -6.890 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.211 -0.282 -7.855 1.00 0.00 C ATOM 953 CD2 PHE A 67 7.028 -1.639 -7.118 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.891 0.001 -9.024 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.714 -1.359 -8.285 1.00 0.00 C ATOM 956 CZ PHE A 67 7.144 -0.539 -9.240 1.00 0.00 C ATOM 0 H PHE A 67 2.153 -1.002 -5.339 1.00 0.00 H new ATOM 0 HA PHE A 67 3.924 -2.919 -6.680 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.756 -0.472 -5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.694 -1.939 -4.938 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.231 0.142 -7.691 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.477 -2.282 -6.376 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.444 0.644 -9.768 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.694 -1.781 -8.450 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.677 -0.321 -10.154 1.00 0.00 H new ATOM 966 N PHE A 68 4.228 -4.171 -4.436 1.00 0.00 N ATOM 967 CA PHE A 68 4.053 -5.059 -3.292 1.00 0.00 C ATOM 968 C PHE A 68 5.391 -5.344 -2.617 1.00 0.00 C ATOM 969 O PHE A 68 6.185 -6.151 -3.101 1.00 0.00 O ATOM 970 CB PHE A 68 3.402 -6.371 -3.734 1.00 0.00 C ATOM 971 CG PHE A 68 1.902 -6.348 -3.666 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.252 -6.205 -2.450 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.141 -6.470 -4.818 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.129 -6.183 -2.385 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.240 -6.448 -4.758 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.875 -6.306 -3.540 1.00 0.00 C ATOM 0 H PHE A 68 4.962 -4.457 -5.084 1.00 0.00 H new ATOM 0 HA PHE A 68 3.401 -4.562 -2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.708 -6.593 -4.756 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.774 -7.181 -3.107 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.831 -6.110 -1.543 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.632 -6.584 -5.773 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.624 -6.070 -1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.822 -6.542 -5.663 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.954 -6.291 -3.491 1.00 0.00 H new ATOM 986 N VAL A 69 5.635 -4.675 -1.494 1.00 0.00 N ATOM 987 CA VAL A 69 6.876 -4.856 -0.750 1.00 0.00 C ATOM 988 C VAL A 69 6.606 -5.425 0.638 1.00 0.00 C ATOM 989 O VAL A 69 6.168 -4.709 1.538 1.00 0.00 O ATOM 990 CB VAL A 69 7.644 -3.529 -0.609 1.00 0.00 C ATOM 991 CG1 VAL A 69 8.910 -3.729 0.211 1.00 0.00 C ATOM 992 CG2 VAL A 69 7.972 -2.955 -1.979 1.00 0.00 C ATOM 0 H VAL A 69 4.989 -4.003 -1.080 1.00 0.00 H new ATOM 0 HA VAL A 69 7.485 -5.561 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 69 7.008 -2.816 -0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.440 -2.780 0.300 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.646 -4.092 1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.552 -4.458 -0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.515 -2.017 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.589 -3.663 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.048 -2.772 -2.528 1.00 0.00 H new ATOM 1002 N GLU A 70 6.872 -6.717 0.805 1.00 0.00 N ATOM 1003 CA GLU A 70 6.657 -7.382 2.085 1.00 0.00 C ATOM 1004 C GLU A 70 5.187 -7.324 2.488 1.00 0.00 C ATOM 1005 O GLU A 70 4.859 -7.079 3.648 1.00 0.00 O ATOM 1006 CB GLU A 70 7.521 -6.737 3.171 1.00 0.00 C ATOM 1007 CG GLU A 70 9.010 -6.777 2.868 1.00 0.00 C ATOM 1008 CD GLU A 70 9.855 -6.294 4.031 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.621 -5.163 4.504 1.00 0.00 O ATOM 1010 OE2 GLU A 70 10.749 -7.048 4.467 1.00 0.00 O ATOM 0 H GLU A 70 7.236 -7.324 0.070 1.00 0.00 H new ATOM 0 HA GLU A 70 6.944 -8.428 1.975 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.213 -5.699 3.300 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.338 -7.244 4.118 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.298 -7.797 2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.216 -6.160 1.993 1.00 0.00 H new ATOM 1017 N GLY A 71 4.304 -7.550 1.520 1.00 0.00 N ATOM 1018 CA GLY A 71 2.879 -7.518 1.793 1.00 0.00 C ATOM 1019 C GLY A 71 2.307 -6.116 1.726 1.00 0.00 C ATOM 1020 O GLY A 71 1.168 -5.924 1.303 1.00 0.00 O ATOM 0 H GLY A 71 4.550 -7.755 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.360 -8.153 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.692 -7.936 2.782 1.00 0.00 H new ATOM 1024 N GLU A 72 3.099 -5.135 2.146 1.00 0.00 N ATOM 1025 CA GLU A 72 2.662 -3.743 2.134 1.00 0.00 C ATOM 1026 C GLU A 72 2.729 -3.164 0.724 1.00 0.00 C ATOM 1027 O GLU A 72 3.496 -3.635 -0.117 1.00 0.00 O ATOM 1028 CB GLU A 72 3.525 -2.907 3.082 1.00 0.00 C ATOM 1029 CG GLU A 72 2.930 -1.546 3.405 1.00 0.00 C ATOM 1030 CD GLU A 72 1.750 -1.635 4.353 1.00 0.00 C ATOM 1031 OE1 GLU A 72 1.970 -1.930 5.547 1.00 0.00 O ATOM 1032 OE2 GLU A 72 0.608 -1.410 3.902 1.00 0.00 O ATOM 0 H GLU A 72 4.046 -5.277 2.498 1.00 0.00 H new ATOM 0 HA GLU A 72 1.626 -3.711 2.472 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.671 -3.460 4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.510 -2.767 2.636 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.699 -0.913 3.847 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.613 -1.064 2.480 1.00 0.00 H new ATOM 1039 N LEU A 73 1.921 -2.141 0.473 1.00 0.00 N ATOM 1040 CA LEU A 73 1.887 -1.496 -0.836 1.00 0.00 C ATOM 1041 C LEU A 73 2.720 -0.219 -0.836 1.00 0.00 C ATOM 1042 O LEU A 73 3.040 0.326 0.221 1.00 0.00 O ATOM 1043 CB LEU A 73 0.444 -1.178 -1.232 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.292 -2.264 -2.018 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.793 -2.154 -1.804 1.00 0.00 C ATOM 1046 CD2 LEU A 73 0.046 -2.171 -3.499 1.00 0.00 C ATOM 0 H LEU A 73 1.280 -1.740 1.158 1.00 0.00 H new ATOM 0 HA LEU A 73 2.314 -2.185 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.122 -0.967 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.445 -0.265 -1.827 1.00 0.00 H new ATOM 0 HG LEU A 73 0.036 -3.237 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.300 -2.935 -2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.019 -2.271 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.138 -1.177 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.486 -2.951 -4.043 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.253 -1.194 -3.880 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.120 -2.301 -3.636 1.00 0.00 H new ATOM 1058 N TYR A 74 3.066 0.256 -2.027 1.00 0.00 N ATOM 1059 CA TYR A 74 3.862 1.470 -2.164 1.00 0.00 C ATOM 1060 C TYR A 74 3.767 2.026 -3.582 1.00 0.00 C ATOM 1061 O TYR A 74 3.457 1.300 -4.527 1.00 0.00 O ATOM 1062 CB TYR A 74 5.323 1.189 -1.811 1.00 0.00 C ATOM 1063 CG TYR A 74 5.555 0.954 -0.336 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.676 2.019 0.548 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.651 -0.335 0.175 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.889 1.808 1.896 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.863 -0.555 1.522 1.00 0.00 C ATOM 1068 CZ TYR A 74 5.981 0.519 2.379 1.00 0.00 C ATOM 1069 OH TYR A 74 6.191 0.305 3.722 1.00 0.00 O ATOM 0 H TYR A 74 2.808 -0.181 -2.912 1.00 0.00 H new ATOM 0 HA TYR A 74 3.465 2.215 -1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.661 0.314 -2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.935 2.030 -2.137 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.602 3.030 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.558 -1.179 -0.493 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.983 2.648 2.569 1.00 0.00 H new ATOM 0 HE2 TYR A 74 5.936 -1.563 1.902 1.00 0.00 H new ATOM 0 HH TYR A 74 5.994 -0.630 3.939 1.00 0.00 H new ATOM 1079 N CYS A 75 4.037 3.319 -3.723 1.00 0.00 N ATOM 1080 CA CYS A 75 3.984 3.975 -5.023 1.00 0.00 C ATOM 1081 C CYS A 75 5.254 3.701 -5.824 1.00 0.00 C ATOM 1082 O CYS A 75 6.276 3.302 -5.266 1.00 0.00 O ATOM 1083 CB CYS A 75 3.793 5.483 -4.850 1.00 0.00 C ATOM 1084 SG CYS A 75 5.098 6.290 -3.867 1.00 0.00 S ATOM 0 H CYS A 75 4.295 3.934 -2.951 1.00 0.00 H new ATOM 0 HA CYS A 75 3.135 3.568 -5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.754 5.949 -5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.830 5.664 -4.373 1.00 0.00 H new ATOM 0 HG CYS A 75 4.554 7.023 -2.941 1.00 0.00 H new ATOM 1089 N GLU A 76 5.180 3.917 -7.133 1.00 0.00 N ATOM 1090 CA GLU A 76 6.323 3.693 -8.010 1.00 0.00 C ATOM 1091 C GLU A 76 7.586 4.320 -7.428 1.00 0.00 C ATOM 1092 O GLU A 76 8.672 3.745 -7.505 1.00 0.00 O ATOM 1093 CB GLU A 76 6.049 4.268 -9.401 1.00 0.00 C ATOM 1094 CG GLU A 76 7.044 3.814 -10.455 1.00 0.00 C ATOM 1095 CD GLU A 76 7.001 4.671 -11.705 1.00 0.00 C ATOM 1096 OE1 GLU A 76 6.749 5.887 -11.583 1.00 0.00 O ATOM 1097 OE2 GLU A 76 7.221 4.123 -12.806 1.00 0.00 O ATOM 0 H GLU A 76 4.341 4.247 -7.610 1.00 0.00 H new ATOM 0 HA GLU A 76 6.478 2.617 -8.094 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.045 3.979 -9.713 1.00 0.00 H new ATOM 0 HB3 GLU A 76 6.064 5.356 -9.344 1.00 0.00 H new ATOM 0 HG2 GLU A 76 8.050 3.840 -10.035 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.837 2.778 -10.722 1.00 0.00 H new ATOM 1104 N THR A 77 7.437 5.506 -6.845 1.00 0.00 N ATOM 1105 CA THR A 77 8.564 6.214 -6.252 1.00 0.00 C ATOM 1106 C THR A 77 9.140 5.439 -5.072 1.00 0.00 C ATOM 1107 O THR A 77 10.245 4.902 -5.149 1.00 0.00 O ATOM 1108 CB THR A 77 8.157 7.622 -5.777 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.646 8.381 -6.879 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.342 8.348 -5.159 1.00 0.00 C ATOM 0 H THR A 77 6.546 5.996 -6.771 1.00 0.00 H new ATOM 0 HA THR A 77 9.323 6.306 -7.029 1.00 0.00 H new ATOM 0 HB THR A 77 7.381 7.517 -5.019 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.388 9.274 -6.569 1.00 0.00 H new ATOM 0 HG21 THR A 77 9.030 9.340 -4.831 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.710 7.782 -4.303 1.00 0.00 H new ATOM 0 HG23 THR A 77 10.136 8.444 -5.899 1.00 0.00 H new ATOM 1118 N HIS A 78 8.384 5.385 -3.980 1.00 0.00 N ATOM 1119 CA HIS A 78 8.820 4.674 -2.783 1.00 0.00 C ATOM 1120 C HIS A 78 9.141 3.217 -3.103 1.00 0.00 C ATOM 1121 O HIS A 78 10.251 2.747 -2.854 1.00 0.00 O ATOM 1122 CB HIS A 78 7.741 4.745 -1.701 1.00 0.00 C ATOM 1123 CG HIS A 78 7.742 6.033 -0.938 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.614 6.807 -0.765 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.743 6.682 -0.298 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.921 7.877 -0.054 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.207 7.825 0.243 1.00 0.00 N ATOM 0 H HIS A 78 7.467 5.825 -3.899 1.00 0.00 H new ATOM 0 HA HIS A 78 9.726 5.155 -2.414 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.764 4.607 -2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.882 3.919 -1.004 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.772 6.361 -0.226 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.237 8.661 0.235 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.719 8.521 0.786 1.00 0.00 H new ATOM 1135 N ALA A 79 8.162 2.508 -3.656 1.00 0.00 N ATOM 1136 CA ALA A 79 8.342 1.106 -4.011 1.00 0.00 C ATOM 1137 C ALA A 79 9.685 0.881 -4.697 1.00 0.00 C ATOM 1138 O ALA A 79 10.484 0.052 -4.261 1.00 0.00 O ATOM 1139 CB ALA A 79 7.204 0.639 -4.907 1.00 0.00 C ATOM 0 H ALA A 79 7.237 2.882 -3.868 1.00 0.00 H new ATOM 0 HA ALA A 79 8.331 0.520 -3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.351 -0.410 -5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.256 0.754 -4.381 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.189 1.238 -5.818 1.00 0.00 H new ATOM 1145 N ARG A 80 9.926 1.622 -5.773 1.00 0.00 N ATOM 1146 CA ARG A 80 11.172 1.502 -6.521 1.00 0.00 C ATOM 1147 C ARG A 80 12.375 1.547 -5.583 1.00 0.00 C ATOM 1148 O ARG A 80 13.328 0.785 -5.743 1.00 0.00 O ATOM 1149 CB ARG A 80 11.279 2.620 -7.559 1.00 0.00 C ATOM 1150 CG ARG A 80 10.627 2.280 -8.889 1.00 0.00 C ATOM 1151 CD ARG A 80 10.903 3.351 -9.934 1.00 0.00 C ATOM 1152 NE ARG A 80 10.655 2.868 -11.290 1.00 0.00 N ATOM 1153 CZ ARG A 80 10.894 3.588 -12.381 1.00 0.00 C ATOM 1154 NH1 ARG A 80 11.384 4.815 -12.275 1.00 0.00 N ATOM 1155 NH2 ARG A 80 10.643 3.079 -13.581 1.00 0.00 N ATOM 0 H ARG A 80 9.275 2.312 -6.147 1.00 0.00 H new ATOM 0 HA ARG A 80 11.168 0.540 -7.033 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.817 3.522 -7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.331 2.848 -7.728 1.00 0.00 H new ATOM 0 HG2 ARG A 80 11.000 1.319 -9.244 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.551 2.173 -8.751 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.275 4.220 -9.738 1.00 0.00 H new ATOM 0 HD3 ARG A 80 11.938 3.681 -9.850 1.00 0.00 H new ATOM 0 HE ARG A 80 10.278 1.927 -11.406 1.00 0.00 H new ATOM 0 HH11 ARG A 80 11.579 5.209 -11.354 1.00 0.00 H new ATOM 0 HH12 ARG A 80 11.567 5.366 -13.114 1.00 0.00 H new ATOM 0 HH21 ARG A 80 10.266 2.135 -13.666 1.00 0.00 H new ATOM 0 HH22 ARG A 80 10.827 3.632 -14.418 1.00 0.00 H new ATOM 1169 N ALA A 81 12.323 2.445 -4.605 1.00 0.00 N ATOM 1170 CA ALA A 81 13.407 2.588 -3.641 1.00 0.00 C ATOM 1171 C ALA A 81 13.542 1.339 -2.777 1.00 0.00 C ATOM 1172 O ALA A 81 14.633 1.011 -2.310 1.00 0.00 O ATOM 1173 CB ALA A 81 13.179 3.814 -2.769 1.00 0.00 C ATOM 0 H ALA A 81 11.542 3.084 -4.459 1.00 0.00 H new ATOM 0 HA ALA A 81 14.337 2.717 -4.194 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.996 3.909 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.141 4.705 -3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.237 3.708 -2.232 1.00 0.00 H new ATOM 1179 N ARG A 82 12.427 0.647 -2.567 1.00 0.00 N ATOM 1180 CA ARG A 82 12.421 -0.565 -1.757 1.00 0.00 C ATOM 1181 C ARG A 82 12.856 -1.772 -2.582 1.00 0.00 C ATOM 1182 O ARG A 82 13.840 -2.438 -2.259 1.00 0.00 O ATOM 1183 CB ARG A 82 11.027 -0.807 -1.174 1.00 0.00 C ATOM 1184 CG ARG A 82 10.459 0.394 -0.435 1.00 0.00 C ATOM 1185 CD ARG A 82 8.946 0.306 -0.311 1.00 0.00 C ATOM 1186 NE ARG A 82 8.537 -0.576 0.779 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.776 -0.322 2.060 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.419 0.784 2.411 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.372 -1.174 2.994 1.00 0.00 N ATOM 0 H ARG A 82 11.516 0.905 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 82 13.130 -0.430 -0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.347 -1.081 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.070 -1.656 -0.492 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.904 0.455 0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.730 1.309 -0.962 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.537 1.303 -0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.526 -0.058 -1.249 1.00 0.00 H new ATOM 0 HE ARG A 82 8.040 -1.435 0.543 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.731 1.441 1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.601 0.977 3.396 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.877 -2.025 2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.556 -0.977 3.978 1.00 0.00 H new