USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 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 150:sc= -0.312 USER MOD Set 1.2: A 57 CYS SG : rot -44:sc= -0.596! USER MOD Set 1.3: A 75 CYS SG : rot -130:sc= 0.888 USER MOD Set 1.4: A 78 HIS : no HE2:sc= -3.25! C(o=-3.3!,f=-3.7!) USER MOD Set 2.1: A 28 CYS SG : rot 40:sc= 0.218 USER MOD Set 2.2: A 31 CYS SG : rot -41:sc= -1.1 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -3.54! C(o=-6.5!,f=-7.1!) USER MOD Set 2.4: A 51 CYS SG : rot 174:sc= -2.1! USER MOD Set 3.1: A 41 LYS NZ :NH3+ 162:sc= 0.014 (180deg=0) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= 0.0166 USER MOD Single : A 25 MET CE :methyl -125:sc= -1.34 (180deg=-4.29!) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc=-0.000619 (180deg=-0.0815) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -151:sc= 0.282 (180deg=0.0447) USER MOD Single : A 58 ASN :FLIP amide:sc= -5.51! C(o=-6!,f=-5.5!) USER MOD Single : A 60 ASN : amide:sc= -0.925 K(o=-0.92,f=-1.7!) 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+ 144:sc= -0.517 (180deg=-1.86) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.402 -11.279 0.536 1.00 0.00 N ATOM 310 CA MET A 25 -17.649 -10.175 -0.048 1.00 0.00 C ATOM 311 C MET A 25 -16.270 -10.057 0.594 1.00 0.00 C ATOM 312 O MET A 25 -16.056 -10.457 1.739 1.00 0.00 O ATOM 313 CB MET A 25 -18.416 -8.862 0.119 1.00 0.00 C ATOM 314 CG MET A 25 -18.229 -8.218 1.484 1.00 0.00 C ATOM 315 SD MET A 25 -18.772 -9.283 2.834 1.00 0.00 S ATOM 316 CE MET A 25 -17.329 -9.245 3.896 1.00 0.00 C ATOM 0 HA MET A 25 -17.519 -10.379 -1.111 1.00 0.00 H new ATOM 0 HB2 MET A 25 -18.093 -8.162 -0.651 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.478 -9.048 -0.044 1.00 0.00 H new ATOM 0 HG2 MET A 25 -17.177 -7.969 1.623 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.785 -7.281 1.519 1.00 0.00 H new ATOM 0 HE1 MET A 25 -16.994 -10.264 4.092 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.531 -8.689 3.405 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.583 -8.759 4.838 1.00 0.00 H new ATOM 326 N PRO A 26 -15.312 -9.496 -0.158 1.00 0.00 N ATOM 327 CA PRO A 26 -13.938 -9.313 0.317 1.00 0.00 C ATOM 328 C PRO A 26 -13.838 -8.253 1.408 1.00 0.00 C ATOM 329 O PRO A 26 -14.534 -7.237 1.366 1.00 0.00 O ATOM 330 CB PRO A 26 -13.185 -8.862 -0.937 1.00 0.00 C ATOM 331 CG PRO A 26 -14.227 -8.238 -1.800 1.00 0.00 C ATOM 332 CD PRO A 26 -15.497 -8.997 -1.531 1.00 0.00 C ATOM 0 HA PRO A 26 -13.538 -10.222 0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.397 -8.151 -0.691 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.709 -9.705 -1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.347 -7.181 -1.564 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.951 -8.300 -2.853 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.374 -8.354 -1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.635 -9.813 -2.240 1.00 0.00 H new ATOM 340 N LEU A 27 -12.970 -8.494 2.384 1.00 0.00 N ATOM 341 CA LEU A 27 -12.779 -7.558 3.487 1.00 0.00 C ATOM 342 C LEU A 27 -11.537 -6.701 3.265 1.00 0.00 C ATOM 343 O LEU A 27 -10.432 -7.220 3.099 1.00 0.00 O ATOM 344 CB LEU A 27 -12.659 -8.316 4.810 1.00 0.00 C ATOM 345 CG LEU A 27 -13.238 -7.616 6.040 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.624 -6.234 6.205 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.753 -7.519 5.936 1.00 0.00 C ATOM 0 H LEU A 27 -12.387 -9.330 2.434 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.648 -6.902 3.529 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.154 -9.281 4.699 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.604 -8.519 4.995 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.992 -8.209 6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.048 -5.750 7.085 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.545 -6.327 6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.839 -5.633 5.322 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.147 -7.018 6.820 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.021 -6.949 5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.178 -8.520 5.867 1.00 0.00 H new ATOM 359 N CYS A 28 -11.724 -5.386 3.266 1.00 0.00 N ATOM 360 CA CYS A 28 -10.620 -4.455 3.066 1.00 0.00 C ATOM 361 C CYS A 28 -9.473 -4.758 4.027 1.00 0.00 C ATOM 362 O CYS A 28 -9.659 -5.435 5.038 1.00 0.00 O ATOM 363 CB CYS A 28 -11.097 -3.015 3.262 1.00 0.00 C ATOM 364 SG CYS A 28 -9.807 -1.759 2.980 1.00 0.00 S ATOM 0 H CYS A 28 -12.631 -4.940 3.403 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.257 -4.574 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.929 -2.824 2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.480 -2.905 4.277 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.083 -2.103 1.957 1.00 0.00 H new ATOM 369 N ASP A 29 -8.289 -4.252 3.703 1.00 0.00 N ATOM 370 CA ASP A 29 -7.112 -4.466 4.538 1.00 0.00 C ATOM 371 C ASP A 29 -6.686 -3.170 5.220 1.00 0.00 C ATOM 372 O ASP A 29 -6.107 -3.189 6.307 1.00 0.00 O ATOM 373 CB ASP A 29 -5.959 -5.018 3.698 1.00 0.00 C ATOM 374 CG ASP A 29 -4.836 -5.575 4.551 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.000 -6.688 5.093 1.00 0.00 O ATOM 376 OD2 ASP A 29 -3.794 -4.899 4.677 1.00 0.00 O ATOM 0 H ASP A 29 -8.118 -3.691 2.869 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.371 -5.192 5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.335 -5.802 3.041 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.568 -4.227 3.059 1.00 0.00 H new ATOM 381 N LYS A 30 -6.974 -2.045 4.574 1.00 0.00 N ATOM 382 CA LYS A 30 -6.622 -0.739 5.118 1.00 0.00 C ATOM 383 C LYS A 30 -7.455 -0.421 6.355 1.00 0.00 C ATOM 384 O LYS A 30 -6.916 -0.093 7.412 1.00 0.00 O ATOM 385 CB LYS A 30 -6.825 0.348 4.060 1.00 0.00 C ATOM 386 CG LYS A 30 -6.215 1.687 4.437 1.00 0.00 C ATOM 387 CD LYS A 30 -4.821 1.849 3.853 1.00 0.00 C ATOM 388 CE LYS A 30 -4.244 3.222 4.163 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.037 3.420 5.624 1.00 0.00 N ATOM 0 H LYS A 30 -7.450 -2.012 3.673 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.571 -0.765 5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.390 0.012 3.119 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.893 0.481 3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.856 2.493 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.168 1.774 5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.165 1.078 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.858 1.704 2.773 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.294 3.343 3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.916 3.992 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.505 4.299 5.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.960 3.482 6.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.501 2.617 6.011 1.00 0.00 H new ATOM 403 N CYS A 31 -8.773 -0.522 6.217 1.00 0.00 N ATOM 404 CA CYS A 31 -9.682 -0.247 7.323 1.00 0.00 C ATOM 405 C CYS A 31 -10.338 -1.531 7.820 1.00 0.00 C ATOM 406 O CYS A 31 -10.681 -1.651 8.996 1.00 0.00 O ATOM 407 CB CYS A 31 -10.755 0.754 6.892 1.00 0.00 C ATOM 408 SG CYS A 31 -11.858 0.141 5.578 1.00 0.00 S ATOM 0 H CYS A 31 -9.235 -0.793 5.349 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.101 0.183 8.139 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.356 1.022 7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.268 1.666 6.547 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.160 -0.505 4.692 1.00 0.00 H new ATOM 413 N GLY A 32 -10.511 -2.490 6.915 1.00 0.00 N ATOM 414 CA GLY A 32 -11.125 -3.753 7.280 1.00 0.00 C ATOM 415 C GLY A 32 -12.637 -3.663 7.350 1.00 0.00 C ATOM 416 O GLY A 32 -13.263 -4.276 8.215 1.00 0.00 O ATOM 0 H GLY A 32 -10.237 -2.414 5.935 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.843 -4.514 6.553 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.738 -4.076 8.246 1.00 0.00 H new ATOM 420 N SER A 33 -13.225 -2.896 6.438 1.00 0.00 N ATOM 421 CA SER A 33 -14.673 -2.724 6.402 1.00 0.00 C ATOM 422 C SER A 33 -15.277 -3.448 5.202 1.00 0.00 C ATOM 423 O SER A 33 -14.922 -3.176 4.056 1.00 0.00 O ATOM 424 CB SER A 33 -15.030 -1.237 6.348 1.00 0.00 C ATOM 425 OG SER A 33 -15.072 -0.676 7.648 1.00 0.00 O ATOM 0 H SER A 33 -12.721 -2.384 5.714 1.00 0.00 H new ATOM 0 HA SER A 33 -15.088 -3.157 7.312 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.296 -0.705 5.742 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.997 -1.109 5.862 1.00 0.00 H new ATOM 0 HG SER A 33 -15.300 0.275 7.587 1.00 0.00 H new ATOM 431 N GLY A 34 -16.193 -4.372 5.476 1.00 0.00 N ATOM 432 CA GLY A 34 -16.832 -5.121 4.410 1.00 0.00 C ATOM 433 C GLY A 34 -16.921 -4.332 3.119 1.00 0.00 C ATOM 434 O GLY A 34 -17.391 -3.194 3.111 1.00 0.00 O ATOM 0 H GLY A 34 -16.504 -4.615 6.417 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.275 -6.041 4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.834 -5.411 4.725 1.00 0.00 H new ATOM 438 N ILE A 35 -16.467 -4.936 2.026 1.00 0.00 N ATOM 439 CA ILE A 35 -16.497 -4.281 0.724 1.00 0.00 C ATOM 440 C ILE A 35 -17.630 -4.826 -0.139 1.00 0.00 C ATOM 441 O ILE A 35 -17.700 -6.025 -0.407 1.00 0.00 O ATOM 442 CB ILE A 35 -15.164 -4.459 -0.027 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.990 -4.079 0.878 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.155 -3.620 -1.296 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.701 -4.788 0.524 1.00 0.00 C ATOM 0 H ILE A 35 -16.074 -5.877 2.016 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.662 -3.219 0.909 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.058 -5.507 -0.307 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.831 -3.002 0.820 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.249 -4.308 1.912 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.207 -3.756 -1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -15.973 -3.933 -1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.279 -2.568 -1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.912 -4.471 1.206 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.843 -5.865 0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.418 -4.539 -0.499 1.00 0.00 H new ATOM 457 N VAL A 36 -18.516 -3.935 -0.574 1.00 0.00 N ATOM 458 CA VAL A 36 -19.645 -4.325 -1.410 1.00 0.00 C ATOM 459 C VAL A 36 -20.076 -3.181 -2.320 1.00 0.00 C ATOM 460 O VAL A 36 -20.586 -2.162 -1.855 1.00 0.00 O ATOM 461 CB VAL A 36 -20.848 -4.770 -0.557 1.00 0.00 C ATOM 462 CG1 VAL A 36 -21.225 -3.685 0.441 1.00 0.00 C ATOM 463 CG2 VAL A 36 -22.031 -5.122 -1.446 1.00 0.00 C ATOM 0 H VAL A 36 -18.473 -2.938 -0.361 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.312 -5.165 -2.020 1.00 0.00 H new ATOM 0 HB VAL A 36 -20.565 -5.662 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -22.077 -4.017 1.035 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -20.379 -3.486 1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.490 -2.774 -0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -22.872 -5.434 -0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -22.317 -4.249 -2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -21.753 -5.935 -2.117 1.00 0.00 H new ATOM 473 N GLY A 37 -19.869 -3.357 -3.622 1.00 0.00 N ATOM 474 CA GLY A 37 -20.243 -2.331 -4.577 1.00 0.00 C ATOM 475 C GLY A 37 -19.054 -1.806 -5.359 1.00 0.00 C ATOM 476 O GLY A 37 -19.152 -1.563 -6.561 1.00 0.00 O ATOM 0 H GLY A 37 -19.449 -4.191 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -20.980 -2.736 -5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.721 -1.505 -4.050 1.00 0.00 H new ATOM 480 N ALA A 38 -17.929 -1.628 -4.673 1.00 0.00 N ATOM 481 CA ALA A 38 -16.717 -1.129 -5.311 1.00 0.00 C ATOM 482 C ALA A 38 -15.476 -1.530 -4.521 1.00 0.00 C ATOM 483 O ALA A 38 -15.329 -1.172 -3.352 1.00 0.00 O ATOM 484 CB ALA A 38 -16.784 0.384 -5.460 1.00 0.00 C ATOM 0 H ALA A 38 -17.832 -1.822 -3.676 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.646 -1.578 -6.302 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.873 0.743 -5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.645 0.651 -6.073 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.883 0.842 -4.476 1.00 0.00 H new ATOM 490 N VAL A 39 -14.585 -2.276 -5.166 1.00 0.00 N ATOM 491 CA VAL A 39 -13.356 -2.726 -4.524 1.00 0.00 C ATOM 492 C VAL A 39 -12.174 -2.648 -5.484 1.00 0.00 C ATOM 493 O VAL A 39 -12.351 -2.490 -6.692 1.00 0.00 O ATOM 494 CB VAL A 39 -13.489 -4.171 -4.008 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.460 -5.157 -5.166 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.389 -4.482 -3.005 1.00 0.00 C ATOM 0 H VAL A 39 -14.692 -2.582 -6.133 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.179 -2.061 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.449 -4.270 -3.502 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.555 -6.173 -4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -14.287 -4.947 -5.844 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.517 -5.059 -5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.499 -5.507 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.417 -4.365 -3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.462 -3.797 -2.161 1.00 0.00 H new ATOM 506 N VAL A 40 -10.967 -2.759 -4.937 1.00 0.00 N ATOM 507 CA VAL A 40 -9.755 -2.702 -5.745 1.00 0.00 C ATOM 508 C VAL A 40 -8.784 -3.812 -5.358 1.00 0.00 C ATOM 509 O VAL A 40 -8.091 -3.721 -4.344 1.00 0.00 O ATOM 510 CB VAL A 40 -9.047 -1.342 -5.599 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.746 -1.330 -6.387 1.00 0.00 C ATOM 512 CG2 VAL A 40 -9.962 -0.214 -6.049 1.00 0.00 C ATOM 0 H VAL A 40 -10.803 -2.889 -3.939 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.060 -2.835 -6.783 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.808 -1.188 -4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.260 -0.361 -6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.087 -2.113 -6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.958 -1.507 -7.442 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.445 0.739 -5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.234 -0.361 -7.094 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.864 -0.211 -5.437 1.00 0.00 H new ATOM 522 N LYS A 41 -8.738 -4.861 -6.172 1.00 0.00 N ATOM 523 CA LYS A 41 -7.851 -5.990 -5.917 1.00 0.00 C ATOM 524 C LYS A 41 -6.717 -6.031 -6.936 1.00 0.00 C ATOM 525 O LYS A 41 -6.954 -6.128 -8.140 1.00 0.00 O ATOM 526 CB LYS A 41 -8.637 -7.302 -5.960 1.00 0.00 C ATOM 527 CG LYS A 41 -7.821 -8.484 -6.455 1.00 0.00 C ATOM 528 CD LYS A 41 -8.712 -9.586 -7.002 1.00 0.00 C ATOM 529 CE LYS A 41 -8.023 -10.941 -6.943 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.751 -11.969 -7.737 1.00 0.00 N ATOM 0 H LYS A 41 -9.305 -4.953 -7.015 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.420 -5.864 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -9.013 -7.524 -4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.505 -7.175 -6.606 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.132 -8.152 -7.232 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.215 -8.876 -5.638 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.639 -9.623 -6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.982 -9.359 -8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.004 -10.847 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.952 -11.267 -5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.119 -12.772 -7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.579 -12.299 -7.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.065 -11.554 -8.638 1.00 0.00 H new ATOM 544 N ALA A 42 -5.484 -5.957 -6.445 1.00 0.00 N ATOM 545 CA ALA A 42 -4.313 -5.990 -7.313 1.00 0.00 C ATOM 546 C ALA A 42 -3.994 -7.415 -7.751 1.00 0.00 C ATOM 547 O ALA A 42 -4.335 -7.824 -8.861 1.00 0.00 O ATOM 548 CB ALA A 42 -3.115 -5.372 -6.606 1.00 0.00 C ATOM 0 H ALA A 42 -5.270 -5.874 -5.451 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.536 -5.405 -8.205 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.248 -5.403 -7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.338 -4.337 -6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.900 -5.933 -5.697 1.00 0.00 H new ATOM 554 N ARG A 43 -3.338 -8.167 -6.873 1.00 0.00 N ATOM 555 CA ARG A 43 -2.972 -9.546 -7.171 1.00 0.00 C ATOM 556 C ARG A 43 -3.979 -10.519 -6.565 1.00 0.00 C ATOM 557 O ARG A 43 -4.870 -11.015 -7.254 1.00 0.00 O ATOM 558 CB ARG A 43 -1.569 -9.849 -6.640 1.00 0.00 C ATOM 559 CG ARG A 43 -0.462 -9.144 -7.405 1.00 0.00 C ATOM 560 CD ARG A 43 0.832 -9.108 -6.606 1.00 0.00 C ATOM 561 NE ARG A 43 1.981 -8.769 -7.441 1.00 0.00 N ATOM 562 CZ ARG A 43 2.781 -9.675 -7.993 1.00 0.00 C ATOM 563 NH1 ARG A 43 2.558 -10.967 -7.799 1.00 0.00 N ATOM 564 NH2 ARG A 43 3.807 -9.288 -8.740 1.00 0.00 N ATOM 0 H ARG A 43 -3.049 -7.844 -5.950 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.978 -9.672 -8.254 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.516 -9.558 -5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.399 -10.925 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.291 -9.654 -8.353 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.773 -8.127 -7.642 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.741 -8.379 -5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.997 -10.079 -6.139 1.00 0.00 H new ATOM 0 HE ARG A 43 2.180 -7.783 -7.610 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.771 -11.268 -7.225 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.174 -11.660 -8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.982 -8.295 -8.891 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.421 -9.984 -9.163 1.00 0.00 H new ATOM 578 N ASP A 44 -3.830 -10.787 -5.272 1.00 0.00 N ATOM 579 CA ASP A 44 -4.726 -11.700 -4.573 1.00 0.00 C ATOM 580 C ASP A 44 -5.476 -10.978 -3.458 1.00 0.00 C ATOM 581 O ASP A 44 -6.531 -11.429 -3.010 1.00 0.00 O ATOM 582 CB ASP A 44 -3.940 -12.878 -3.995 1.00 0.00 C ATOM 583 CG ASP A 44 -2.936 -12.445 -2.945 1.00 0.00 C ATOM 584 OD1 ASP A 44 -1.795 -12.101 -3.320 1.00 0.00 O ATOM 585 OD2 ASP A 44 -3.291 -12.449 -1.748 1.00 0.00 O ATOM 0 H ASP A 44 -3.097 -10.385 -4.687 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.454 -12.076 -5.292 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.635 -13.594 -3.556 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -3.418 -13.394 -4.801 1.00 0.00 H new ATOM 590 N LYS A 45 -4.925 -9.854 -3.013 1.00 0.00 N ATOM 591 CA LYS A 45 -5.541 -9.068 -1.950 1.00 0.00 C ATOM 592 C LYS A 45 -6.541 -8.068 -2.522 1.00 0.00 C ATOM 593 O LYS A 45 -6.576 -7.834 -3.731 1.00 0.00 O ATOM 594 CB LYS A 45 -4.468 -8.329 -1.147 1.00 0.00 C ATOM 595 CG LYS A 45 -3.889 -9.149 -0.007 1.00 0.00 C ATOM 596 CD LYS A 45 -3.432 -8.264 1.141 1.00 0.00 C ATOM 597 CE LYS A 45 -2.226 -7.423 0.750 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.949 -8.166 0.931 1.00 0.00 N ATOM 0 H LYS A 45 -4.052 -9.466 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.075 -9.752 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.661 -8.035 -1.819 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.896 -7.412 -0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.638 -9.854 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.047 -9.737 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.249 -7.610 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.181 -8.884 2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.321 -7.113 -0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.206 -6.515 1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.183 -7.494 1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.046 -8.836 1.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.724 -8.688 0.060 1.00 0.00 H new ATOM 612 N TYR A 46 -7.350 -7.482 -1.648 1.00 0.00 N ATOM 613 CA TYR A 46 -8.351 -6.508 -2.067 1.00 0.00 C ATOM 614 C TYR A 46 -8.269 -5.243 -1.218 1.00 0.00 C ATOM 615 O TYR A 46 -7.909 -5.294 -0.042 1.00 0.00 O ATOM 616 CB TYR A 46 -9.753 -7.112 -1.968 1.00 0.00 C ATOM 617 CG TYR A 46 -9.934 -8.361 -2.801 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.157 -9.490 -2.573 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.882 -8.412 -3.816 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.318 -10.633 -3.332 1.00 0.00 C ATOM 621 CE2 TYR A 46 -11.051 -9.551 -4.578 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.267 -10.659 -4.333 1.00 0.00 C ATOM 623 OH TYR A 46 -10.431 -11.796 -5.091 1.00 0.00 O ATOM 0 H TYR A 46 -7.333 -7.664 -0.645 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.150 -6.241 -3.104 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.966 -7.347 -0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.484 -6.367 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.414 -9.474 -1.789 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.497 -7.546 -4.012 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.704 -11.501 -3.143 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.793 -9.574 -5.362 1.00 0.00 H new ATOM 0 HH TYR A 46 -11.140 -11.649 -5.752 1.00 0.00 H new ATOM 633 N ARG A 47 -8.607 -4.109 -1.823 1.00 0.00 N ATOM 634 CA ARG A 47 -8.572 -2.830 -1.125 1.00 0.00 C ATOM 635 C ARG A 47 -9.665 -1.899 -1.640 1.00 0.00 C ATOM 636 O ARG A 47 -9.969 -1.882 -2.833 1.00 0.00 O ATOM 637 CB ARG A 47 -7.203 -2.170 -1.294 1.00 0.00 C ATOM 638 CG ARG A 47 -6.051 -3.012 -0.770 1.00 0.00 C ATOM 639 CD ARG A 47 -5.773 -2.723 0.697 1.00 0.00 C ATOM 640 NE ARG A 47 -4.590 -3.431 1.180 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.386 -2.876 1.264 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.206 -1.614 0.900 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.358 -3.585 1.713 1.00 0.00 N ATOM 0 H ARG A 47 -8.908 -4.050 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.749 -3.018 -0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.038 -1.961 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.205 -1.211 -0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.285 -4.069 -0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.155 -2.811 -1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.635 -1.651 0.835 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.638 -3.013 1.294 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.694 -4.404 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.993 -1.066 0.554 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.280 -1.191 0.966 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.492 -4.556 1.994 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.434 -3.159 1.777 1.00 0.00 H new ATOM 657 N HIS A 48 -10.253 -1.125 -0.733 1.00 0.00 N ATOM 658 CA HIS A 48 -11.313 -0.191 -1.096 1.00 0.00 C ATOM 659 C HIS A 48 -10.845 0.763 -2.190 1.00 0.00 C ATOM 660 O HIS A 48 -9.649 0.929 -2.433 1.00 0.00 O ATOM 661 CB HIS A 48 -11.764 0.603 0.131 1.00 0.00 C ATOM 662 CG HIS A 48 -12.869 -0.055 0.898 1.00 0.00 C ATOM 663 ND1 HIS A 48 -12.855 -0.190 2.270 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.026 -0.616 0.477 1.00 0.00 C ATOM 665 CE1 HIS A 48 -13.956 -0.808 2.660 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.684 -1.077 1.592 1.00 0.00 N ATOM 0 H HIS A 48 -10.013 -1.126 0.258 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.156 -0.767 -1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.910 0.749 0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.093 1.592 -0.187 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.111 0.136 2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.369 -0.688 -0.545 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.216 -1.052 3.679 1.00 0.00 H new ATOM 674 N PRO A 49 -11.808 1.404 -2.869 1.00 0.00 N ATOM 675 CA PRO A 49 -11.518 2.352 -3.949 1.00 0.00 C ATOM 676 C PRO A 49 -10.885 3.641 -3.435 1.00 0.00 C ATOM 677 O PRO A 49 -10.409 4.463 -4.217 1.00 0.00 O ATOM 678 CB PRO A 49 -12.897 2.636 -4.551 1.00 0.00 C ATOM 679 CG PRO A 49 -13.856 2.369 -3.442 1.00 0.00 C ATOM 680 CD PRO A 49 -13.254 1.255 -2.633 1.00 0.00 C ATOM 0 HA PRO A 49 -10.800 1.949 -4.664 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -12.972 3.666 -4.900 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.095 1.993 -5.409 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.003 3.259 -2.831 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.833 2.084 -3.831 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.500 1.348 -1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.616 0.280 -2.960 1.00 0.00 H new ATOM 688 N GLU A 50 -10.884 3.809 -2.116 1.00 0.00 N ATOM 689 CA GLU A 50 -10.309 4.999 -1.500 1.00 0.00 C ATOM 690 C GLU A 50 -9.139 4.630 -0.592 1.00 0.00 C ATOM 691 O GLU A 50 -8.226 5.430 -0.381 1.00 0.00 O ATOM 692 CB GLU A 50 -11.374 5.750 -0.698 1.00 0.00 C ATOM 693 CG GLU A 50 -11.817 5.020 0.559 1.00 0.00 C ATOM 694 CD GLU A 50 -13.218 5.403 0.993 1.00 0.00 C ATOM 695 OE1 GLU A 50 -14.089 5.566 0.113 1.00 0.00 O ATOM 696 OE2 GLU A 50 -13.444 5.539 2.214 1.00 0.00 O ATOM 0 H GLU A 50 -11.274 3.137 -1.455 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.939 5.646 -2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.984 6.730 -0.421 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.243 5.921 -1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -11.776 3.945 0.384 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.118 5.238 1.367 1.00 0.00 H new ATOM 703 N CYS A 51 -9.173 3.414 -0.057 1.00 0.00 N ATOM 704 CA CYS A 51 -8.118 2.938 0.828 1.00 0.00 C ATOM 705 C CYS A 51 -6.837 2.658 0.047 1.00 0.00 C ATOM 706 O CYS A 51 -5.733 2.894 0.538 1.00 0.00 O ATOM 707 CB CYS A 51 -8.569 1.672 1.560 1.00 0.00 C ATOM 708 SG CYS A 51 -9.874 1.955 2.799 1.00 0.00 S ATOM 0 H CYS A 51 -9.921 2.740 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.913 3.719 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.929 0.950 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.706 1.223 2.052 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.284 0.813 3.266 1.00 0.00 H new ATOM 713 N PHE A 52 -6.993 2.153 -1.172 1.00 0.00 N ATOM 714 CA PHE A 52 -5.850 1.840 -2.022 1.00 0.00 C ATOM 715 C PHE A 52 -4.913 3.038 -2.136 1.00 0.00 C ATOM 716 O PHE A 52 -5.187 3.987 -2.872 1.00 0.00 O ATOM 717 CB PHE A 52 -6.323 1.413 -3.413 1.00 0.00 C ATOM 718 CG PHE A 52 -5.409 0.426 -4.081 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.007 -0.723 -3.419 1.00 0.00 C ATOM 720 CD2 PHE A 52 -4.952 0.647 -5.370 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.166 -1.633 -4.031 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.111 -0.260 -5.987 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.718 -1.401 -5.317 1.00 0.00 C ATOM 0 H PHE A 52 -7.900 1.952 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.303 1.016 -1.564 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.318 0.976 -3.331 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.414 2.297 -4.044 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.355 -0.909 -2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.256 1.538 -5.899 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.859 -2.525 -3.504 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.762 -0.076 -6.992 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.061 -2.111 -5.797 1.00 0.00 H new ATOM 733 N VAL A 53 -3.805 2.988 -1.403 1.00 0.00 N ATOM 734 CA VAL A 53 -2.826 4.069 -1.421 1.00 0.00 C ATOM 735 C VAL A 53 -1.474 3.594 -0.902 1.00 0.00 C ATOM 736 O VAL A 53 -1.345 2.474 -0.407 1.00 0.00 O ATOM 737 CB VAL A 53 -3.297 5.267 -0.576 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.661 5.749 -1.045 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.332 4.896 0.899 1.00 0.00 C ATOM 0 H VAL A 53 -3.563 2.210 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.722 4.385 -2.459 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.586 6.083 -0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.977 6.596 -0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.599 6.056 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.386 4.941 -0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.667 5.754 1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.020 4.064 1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.334 4.604 1.224 1.00 0.00 H new ATOM 749 N CYS A 54 -0.467 4.454 -1.018 1.00 0.00 N ATOM 750 CA CYS A 54 0.877 4.124 -0.560 1.00 0.00 C ATOM 751 C CYS A 54 0.924 4.021 0.962 1.00 0.00 C ATOM 752 O CYS A 54 -0.021 4.406 1.649 1.00 0.00 O ATOM 753 CB CYS A 54 1.876 5.178 -1.042 1.00 0.00 C ATOM 754 SG CYS A 54 3.620 4.679 -0.879 1.00 0.00 S ATOM 0 H CYS A 54 -0.557 5.385 -1.425 1.00 0.00 H new ATOM 0 HA CYS A 54 1.149 3.156 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.671 5.406 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.718 6.097 -0.478 1.00 0.00 H new ATOM 0 HG CYS A 54 4.322 5.244 -1.816 1.00 0.00 H new ATOM 759 N ALA A 55 2.031 3.500 1.480 1.00 0.00 N ATOM 760 CA ALA A 55 2.203 3.349 2.920 1.00 0.00 C ATOM 761 C ALA A 55 3.163 4.397 3.471 1.00 0.00 C ATOM 762 O ALA A 55 3.376 4.483 4.681 1.00 0.00 O ATOM 763 CB ALA A 55 2.701 1.949 3.248 1.00 0.00 C ATOM 0 H ALA A 55 2.822 3.175 0.924 1.00 0.00 H new ATOM 0 HA ALA A 55 1.233 3.498 3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.825 1.850 4.326 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.977 1.214 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.658 1.779 2.756 1.00 0.00 H new ATOM 769 N ASP A 56 3.741 5.192 2.577 1.00 0.00 N ATOM 770 CA ASP A 56 4.679 6.235 2.974 1.00 0.00 C ATOM 771 C ASP A 56 4.113 7.619 2.670 1.00 0.00 C ATOM 772 O ASP A 56 4.273 8.554 3.456 1.00 0.00 O ATOM 773 CB ASP A 56 6.016 6.049 2.256 1.00 0.00 C ATOM 774 CG ASP A 56 7.173 6.664 3.019 1.00 0.00 C ATOM 775 OD1 ASP A 56 7.184 7.902 3.182 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.068 5.908 3.452 1.00 0.00 O ATOM 0 H ASP A 56 3.576 5.134 1.572 1.00 0.00 H new ATOM 0 HA ASP A 56 4.839 6.155 4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.203 4.985 2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.958 6.498 1.265 1.00 0.00 H new ATOM 781 N CYS A 57 3.451 7.744 1.525 1.00 0.00 N ATOM 782 CA CYS A 57 2.862 9.013 1.116 1.00 0.00 C ATOM 783 C CYS A 57 1.346 8.893 0.987 1.00 0.00 C ATOM 784 O CYS A 57 0.643 9.894 0.856 1.00 0.00 O ATOM 785 CB CYS A 57 3.463 9.473 -0.214 1.00 0.00 C ATOM 786 SG CYS A 57 3.321 8.249 -1.557 1.00 0.00 S ATOM 0 H CYS A 57 3.309 6.981 0.863 1.00 0.00 H new ATOM 0 HA CYS A 57 3.086 9.753 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.971 10.395 -0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.516 9.710 -0.062 1.00 0.00 H new ATOM 0 HG CYS A 57 3.629 7.070 -1.104 1.00 0.00 H new ATOM 791 N ASN A 58 0.850 7.660 1.025 1.00 0.00 N ATOM 792 CA ASN A 58 -0.582 7.409 0.912 1.00 0.00 C ATOM 793 C ASN A 58 -1.113 7.884 -0.437 1.00 0.00 C ATOM 794 O ASN A 58 -2.159 8.530 -0.512 1.00 0.00 O ATOM 795 CB ASN A 58 -1.335 8.109 2.045 1.00 0.00 C ATOM 796 CG ASN A 58 -2.691 7.484 2.311 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.722 6.494 3.195 1.00 0.00 O flip ATOM 798 ND2 ASN A 58 -3.697 7.888 1.729 1.00 0.00 N flip ATOM 0 H ASN A 58 1.418 6.820 1.133 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.744 6.334 0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.735 8.070 2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.466 9.162 1.794 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -3.625 8.652 1.057 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -4.603 7.459 1.918 1.00 0.00 H new ATOM 805 N LEU A 59 -0.386 7.560 -1.500 1.00 0.00 N ATOM 806 CA LEU A 59 -0.784 7.953 -2.848 1.00 0.00 C ATOM 807 C LEU A 59 -1.654 6.880 -3.494 1.00 0.00 C ATOM 808 O LEU A 59 -1.324 5.695 -3.457 1.00 0.00 O ATOM 809 CB LEU A 59 0.452 8.212 -3.711 1.00 0.00 C ATOM 810 CG LEU A 59 0.300 9.274 -4.800 1.00 0.00 C ATOM 811 CD1 LEU A 59 1.625 9.504 -5.510 1.00 0.00 C ATOM 812 CD2 LEU A 59 -0.776 8.867 -5.795 1.00 0.00 C ATOM 0 H LEU A 59 0.482 7.026 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.367 8.871 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 59 1.272 8.507 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.743 7.274 -4.184 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.004 10.209 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.497 10.263 -6.282 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.370 9.841 -4.789 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.959 8.573 -5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.871 9.635 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -0.502 7.920 -6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -1.728 8.754 -5.276 1.00 0.00 H new ATOM 824 N ASN A 60 -2.766 7.303 -4.086 1.00 0.00 N ATOM 825 CA ASN A 60 -3.682 6.378 -4.742 1.00 0.00 C ATOM 826 C ASN A 60 -2.948 5.521 -5.768 1.00 0.00 C ATOM 827 O ASN A 60 -2.577 5.998 -6.841 1.00 0.00 O ATOM 828 CB ASN A 60 -4.816 7.148 -5.422 1.00 0.00 C ATOM 829 CG ASN A 60 -6.149 6.432 -5.312 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.741 6.040 -6.318 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.627 6.257 -4.085 1.00 0.00 N ATOM 0 H ASN A 60 -3.054 8.281 -4.125 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.103 5.721 -3.981 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.900 8.137 -4.973 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.572 7.295 -6.474 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.519 5.781 -3.948 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.102 6.598 -3.280 1.00 0.00 H new ATOM 838 N LEU A 61 -2.742 4.252 -5.432 1.00 0.00 N ATOM 839 CA LEU A 61 -2.053 3.326 -6.324 1.00 0.00 C ATOM 840 C LEU A 61 -3.038 2.641 -7.266 1.00 0.00 C ATOM 841 O LEU A 61 -2.716 1.632 -7.892 1.00 0.00 O ATOM 842 CB LEU A 61 -1.292 2.276 -5.512 1.00 0.00 C ATOM 843 CG LEU A 61 -0.447 2.807 -4.353 1.00 0.00 C ATOM 844 CD1 LEU A 61 0.099 1.657 -3.521 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.688 3.676 -4.875 1.00 0.00 C ATOM 0 H LEU A 61 -3.042 3.841 -4.548 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.344 3.898 -6.923 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.012 1.562 -5.113 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.639 1.725 -6.189 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.083 3.420 -3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.698 2.053 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.729 1.075 -3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.720 1.017 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.279 4.045 -4.037 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.324 3.086 -5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.275 4.520 -5.428 1.00 0.00 H new ATOM 857 N LYS A 62 -4.241 3.198 -7.362 1.00 0.00 N ATOM 858 CA LYS A 62 -5.274 2.645 -8.230 1.00 0.00 C ATOM 859 C LYS A 62 -4.860 2.737 -9.695 1.00 0.00 C ATOM 860 O LYS A 62 -4.633 1.720 -10.350 1.00 0.00 O ATOM 861 CB LYS A 62 -6.598 3.381 -8.015 1.00 0.00 C ATOM 862 CG LYS A 62 -7.621 3.124 -9.108 1.00 0.00 C ATOM 863 CD LYS A 62 -8.281 1.765 -8.946 1.00 0.00 C ATOM 864 CE LYS A 62 -8.940 1.309 -10.238 1.00 0.00 C ATOM 865 NZ LYS A 62 -9.534 -0.051 -10.108 1.00 0.00 N ATOM 0 H LYS A 62 -4.524 4.033 -6.849 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.405 1.594 -7.973 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.020 3.080 -7.056 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.403 4.452 -7.956 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.382 3.904 -9.086 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.136 3.180 -10.082 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.536 1.032 -8.638 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.027 1.814 -8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -9.717 2.019 -10.520 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.203 1.308 -11.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -9.973 -0.326 -11.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.788 -0.734 -9.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.256 -0.045 -9.359 1.00 0.00 H new ATOM 879 N GLN A 63 -4.764 3.962 -10.202 1.00 0.00 N ATOM 880 CA GLN A 63 -4.377 4.186 -11.590 1.00 0.00 C ATOM 881 C GLN A 63 -2.876 3.991 -11.775 1.00 0.00 C ATOM 882 O GLN A 63 -2.433 3.395 -12.757 1.00 0.00 O ATOM 883 CB GLN A 63 -4.779 5.594 -12.033 1.00 0.00 C ATOM 884 CG GLN A 63 -4.344 6.683 -11.065 1.00 0.00 C ATOM 885 CD GLN A 63 -4.482 8.074 -11.652 1.00 0.00 C ATOM 886 OE1 GLN A 63 -3.489 8.763 -11.886 1.00 0.00 O ATOM 887 NE2 GLN A 63 -5.718 8.494 -11.895 1.00 0.00 N ATOM 0 H GLN A 63 -4.949 4.814 -9.673 1.00 0.00 H new ATOM 0 HA GLN A 63 -4.899 3.456 -12.208 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.345 5.796 -13.013 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.862 5.634 -12.149 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.941 6.615 -10.156 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.306 6.515 -10.778 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -6.512 7.890 -11.686 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.873 9.421 -12.291 1.00 0.00 H new ATOM 896 N LYS A 64 -2.097 4.496 -10.824 1.00 0.00 N ATOM 897 CA LYS A 64 -0.645 4.377 -10.880 1.00 0.00 C ATOM 898 C LYS A 64 -0.208 2.934 -10.650 1.00 0.00 C ATOM 899 O LYS A 64 -0.804 2.215 -9.848 1.00 0.00 O ATOM 900 CB LYS A 64 0.003 5.290 -9.837 1.00 0.00 C ATOM 901 CG LYS A 64 -0.349 6.758 -10.012 1.00 0.00 C ATOM 902 CD LYS A 64 0.365 7.627 -8.990 1.00 0.00 C ATOM 903 CE LYS A 64 0.007 9.096 -9.160 1.00 0.00 C ATOM 904 NZ LYS A 64 -1.450 9.336 -8.969 1.00 0.00 N ATOM 0 H LYS A 64 -2.448 4.992 -10.005 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.319 4.683 -11.874 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.304 4.967 -8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.086 5.176 -9.889 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.079 7.081 -11.018 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.427 6.889 -9.914 1.00 0.00 H new ATOM 0 HD2 LYS A 64 0.099 7.301 -7.984 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.443 7.500 -9.092 1.00 0.00 H new ATOM 0 HE2 LYS A 64 0.571 9.693 -8.443 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.303 9.429 -10.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.592 10.252 -8.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.925 9.345 -9.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.853 8.578 -8.381 1.00 0.00 H new ATOM 918 N GLY A 65 0.838 2.517 -11.357 1.00 0.00 N ATOM 919 CA GLY A 65 1.337 1.162 -11.213 1.00 0.00 C ATOM 920 C GLY A 65 1.636 0.804 -9.771 1.00 0.00 C ATOM 921 O GLY A 65 2.676 1.184 -9.232 1.00 0.00 O ATOM 0 H GLY A 65 1.348 3.093 -12.026 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.602 0.463 -11.613 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.243 1.047 -11.808 1.00 0.00 H new ATOM 925 N TYR A 66 0.722 0.072 -9.143 1.00 0.00 N ATOM 926 CA TYR A 66 0.891 -0.334 -7.753 1.00 0.00 C ATOM 927 C TYR A 66 2.119 -1.225 -7.591 1.00 0.00 C ATOM 928 O TYR A 66 2.733 -1.640 -8.573 1.00 0.00 O ATOM 929 CB TYR A 66 -0.356 -1.069 -7.259 1.00 0.00 C ATOM 930 CG TYR A 66 -0.527 -2.445 -7.864 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.106 -3.552 -7.312 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.321 -2.637 -8.988 1.00 0.00 C ATOM 933 CE1 TYR A 66 -0.047 -4.810 -7.862 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.481 -3.891 -9.544 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.841 -4.974 -8.978 1.00 0.00 C ATOM 936 OH TYR A 66 -0.997 -6.226 -9.528 1.00 0.00 O ATOM 0 H TYR A 66 -0.143 -0.252 -9.575 1.00 0.00 H new ATOM 0 HA TYR A 66 1.036 0.565 -7.154 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.307 -1.162 -6.174 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.236 -0.468 -7.488 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.728 -3.427 -6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.822 -1.791 -9.435 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.452 -5.660 -7.421 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -2.103 -4.023 -10.417 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.588 -6.169 -10.308 1.00 0.00 H new ATOM 946 N PHE A 67 2.470 -1.515 -6.342 1.00 0.00 N ATOM 947 CA PHE A 67 3.624 -2.357 -6.049 1.00 0.00 C ATOM 948 C PHE A 67 3.335 -3.286 -4.874 1.00 0.00 C ATOM 949 O PHE A 67 2.259 -3.235 -4.277 1.00 0.00 O ATOM 950 CB PHE A 67 4.848 -1.492 -5.740 1.00 0.00 C ATOM 951 CG PHE A 67 5.682 -1.180 -6.950 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.211 -0.321 -7.930 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.937 -1.746 -7.107 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.976 -0.032 -9.044 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.707 -1.460 -8.218 1.00 0.00 C ATOM 956 CZ PHE A 67 7.226 -0.603 -9.189 1.00 0.00 C ATOM 0 H PHE A 67 1.972 -1.180 -5.517 1.00 0.00 H new ATOM 0 HA PHE A 67 3.831 -2.966 -6.929 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.518 -0.558 -5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.468 -2.003 -5.003 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.235 0.128 -7.822 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.318 -2.418 -6.352 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.597 0.639 -9.800 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.684 -1.906 -8.327 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.825 -0.380 -10.059 1.00 0.00 H new ATOM 966 N PHE A 68 4.303 -4.136 -4.547 1.00 0.00 N ATOM 967 CA PHE A 68 4.153 -5.079 -3.445 1.00 0.00 C ATOM 968 C PHE A 68 5.505 -5.391 -2.809 1.00 0.00 C ATOM 969 O PHE A 68 6.290 -6.174 -3.345 1.00 0.00 O ATOM 970 CB PHE A 68 3.497 -6.370 -3.936 1.00 0.00 C ATOM 971 CG PHE A 68 1.998 -6.356 -3.838 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.369 -6.554 -2.619 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.219 -6.146 -4.964 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.010 -6.541 -2.525 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.160 -6.132 -4.876 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.776 -6.331 -3.655 1.00 0.00 C ATOM 0 H PHE A 68 5.200 -4.191 -5.030 1.00 0.00 H new ATOM 0 HA PHE A 68 3.514 -4.620 -2.691 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.784 -6.542 -4.973 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.883 -7.208 -3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.963 -6.720 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.695 -5.992 -5.921 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.488 -6.695 -1.569 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.756 -5.966 -5.761 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.854 -6.322 -3.585 1.00 0.00 H new ATOM 986 N VAL A 69 5.770 -4.774 -1.662 1.00 0.00 N ATOM 987 CA VAL A 69 7.025 -4.986 -0.952 1.00 0.00 C ATOM 988 C VAL A 69 6.776 -5.357 0.506 1.00 0.00 C ATOM 989 O VAL A 69 6.339 -4.526 1.301 1.00 0.00 O ATOM 990 CB VAL A 69 7.919 -3.733 -1.006 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.292 -4.031 -0.424 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.036 -3.223 -2.435 1.00 0.00 C ATOM 0 H VAL A 69 5.132 -4.123 -1.205 1.00 0.00 H new ATOM 0 HA VAL A 69 7.536 -5.809 -1.451 1.00 0.00 H new ATOM 0 HB VAL A 69 7.457 -2.952 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.910 -3.134 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.187 -4.345 0.614 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.765 -4.828 -0.998 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.671 -2.337 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.475 -3.998 -3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.046 -2.968 -2.812 1.00 0.00 H new ATOM 1002 N GLU A 70 7.059 -6.610 0.849 1.00 0.00 N ATOM 1003 CA GLU A 70 6.865 -7.090 2.212 1.00 0.00 C ATOM 1004 C GLU A 70 5.383 -7.119 2.573 1.00 0.00 C ATOM 1005 O GLU A 70 5.005 -6.856 3.714 1.00 0.00 O ATOM 1006 CB GLU A 70 7.625 -6.205 3.201 1.00 0.00 C ATOM 1007 CG GLU A 70 9.120 -6.141 2.937 1.00 0.00 C ATOM 1008 CD GLU A 70 9.796 -5.007 3.682 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.691 -4.967 4.925 1.00 0.00 O ATOM 1010 OE2 GLU A 70 10.431 -4.159 3.020 1.00 0.00 O ATOM 0 H GLU A 70 7.423 -7.310 0.203 1.00 0.00 H new ATOM 0 HA GLU A 70 7.255 -8.106 2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.214 -5.196 3.162 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.459 -6.578 4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.577 -7.086 3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.291 -6.021 1.867 1.00 0.00 H new ATOM 1017 N GLY A 71 4.546 -7.440 1.590 1.00 0.00 N ATOM 1018 CA GLY A 71 3.115 -7.497 1.823 1.00 0.00 C ATOM 1019 C GLY A 71 2.466 -6.127 1.784 1.00 0.00 C ATOM 1020 O GLY A 71 1.261 -6.011 1.564 1.00 0.00 O ATOM 0 H GLY A 71 4.834 -7.661 0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.653 -8.136 1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.926 -7.958 2.793 1.00 0.00 H new ATOM 1024 N GLU A 72 3.268 -5.088 1.998 1.00 0.00 N ATOM 1025 CA GLU A 72 2.763 -3.720 1.988 1.00 0.00 C ATOM 1026 C GLU A 72 2.820 -3.129 0.582 1.00 0.00 C ATOM 1027 O GLU A 72 3.643 -3.534 -0.241 1.00 0.00 O ATOM 1028 CB GLU A 72 3.569 -2.849 2.953 1.00 0.00 C ATOM 1029 CG GLU A 72 2.975 -1.466 3.165 1.00 0.00 C ATOM 1030 CD GLU A 72 1.842 -1.466 4.172 1.00 0.00 C ATOM 1031 OE1 GLU A 72 1.919 -2.238 5.151 1.00 0.00 O ATOM 1032 OE2 GLU A 72 0.878 -0.696 3.981 1.00 0.00 O ATOM 0 H GLU A 72 4.268 -5.168 2.180 1.00 0.00 H new ATOM 0 HA GLU A 72 1.722 -3.741 2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.639 -3.356 3.915 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.585 -2.745 2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.757 -0.787 3.504 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.610 -1.082 2.213 1.00 0.00 H new ATOM 1039 N LEU A 73 1.941 -2.170 0.314 1.00 0.00 N ATOM 1040 CA LEU A 73 1.891 -1.523 -0.993 1.00 0.00 C ATOM 1041 C LEU A 73 2.706 -0.234 -0.994 1.00 0.00 C ATOM 1042 O LEU A 73 3.023 0.313 0.063 1.00 0.00 O ATOM 1043 CB LEU A 73 0.441 -1.223 -1.379 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.255 -2.276 -2.242 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.748 -2.301 -1.952 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.001 -2.008 -3.718 1.00 0.00 C ATOM 0 H LEU A 73 1.254 -1.823 0.983 1.00 0.00 H new ATOM 0 HA LEU A 73 2.323 -2.205 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.138 -1.091 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.417 -0.272 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 73 0.159 -3.253 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.227 -3.056 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.911 -2.541 -0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.178 -1.324 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.504 -2.767 -4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.388 -1.023 -3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.071 -2.041 -3.915 1.00 0.00 H new ATOM 1058 N TYR A 74 3.042 0.246 -2.186 1.00 0.00 N ATOM 1059 CA TYR A 74 3.821 1.471 -2.324 1.00 0.00 C ATOM 1060 C TYR A 74 3.706 2.033 -3.738 1.00 0.00 C ATOM 1061 O TYR A 74 3.357 1.317 -4.677 1.00 0.00 O ATOM 1062 CB TYR A 74 5.290 1.207 -1.986 1.00 0.00 C ATOM 1063 CG TYR A 74 5.522 0.848 -0.536 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.564 1.831 0.445 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.699 -0.474 -0.147 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.777 1.507 1.771 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.911 -0.807 1.177 1.00 0.00 C ATOM 1068 CZ TYR A 74 5.950 0.187 2.132 1.00 0.00 C ATOM 1069 OH TYR A 74 6.160 -0.140 3.452 1.00 0.00 O ATOM 0 H TYR A 74 2.787 -0.194 -3.070 1.00 0.00 H new ATOM 0 HA TYR A 74 3.421 2.207 -1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.659 0.398 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.875 2.093 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.428 2.866 0.166 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.670 -1.255 -0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.808 2.283 2.521 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.045 -1.840 1.462 1.00 0.00 H new ATOM 0 HH TYR A 74 6.262 -1.111 3.536 1.00 0.00 H new ATOM 1079 N CYS A 75 4.003 3.320 -3.882 1.00 0.00 N ATOM 1080 CA CYS A 75 3.934 3.981 -5.180 1.00 0.00 C ATOM 1081 C CYS A 75 5.195 3.710 -5.996 1.00 0.00 C ATOM 1082 O CYS A 75 6.240 3.364 -5.445 1.00 0.00 O ATOM 1083 CB CYS A 75 3.744 5.488 -4.999 1.00 0.00 C ATOM 1084 SG CYS A 75 5.080 6.299 -4.063 1.00 0.00 S ATOM 0 H CYS A 75 4.294 3.926 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 75 3.079 3.576 -5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.668 5.954 -5.981 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.798 5.665 -4.488 1.00 0.00 H new ATOM 0 HG CYS A 75 4.566 7.037 -3.125 1.00 0.00 H new ATOM 1089 N GLU A 76 5.088 3.871 -7.311 1.00 0.00 N ATOM 1090 CA GLU A 76 6.219 3.643 -8.202 1.00 0.00 C ATOM 1091 C GLU A 76 7.476 4.329 -7.673 1.00 0.00 C ATOM 1092 O GLU A 76 8.588 3.827 -7.837 1.00 0.00 O ATOM 1093 CB GLU A 76 5.900 4.154 -9.609 1.00 0.00 C ATOM 1094 CG GLU A 76 6.755 3.523 -10.694 1.00 0.00 C ATOM 1095 CD GLU A 76 6.587 4.203 -12.039 1.00 0.00 C ATOM 1096 OE1 GLU A 76 7.271 5.219 -12.281 1.00 0.00 O ATOM 1097 OE2 GLU A 76 5.770 3.718 -12.850 1.00 0.00 O ATOM 0 H GLU A 76 4.230 4.158 -7.782 1.00 0.00 H new ATOM 0 HA GLU A 76 6.403 2.570 -8.246 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.850 3.960 -9.827 1.00 0.00 H new ATOM 0 HB3 GLU A 76 6.037 5.235 -9.633 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.803 3.567 -10.397 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.495 2.469 -10.789 1.00 0.00 H new ATOM 1104 N THR A 77 7.290 5.481 -7.036 1.00 0.00 N ATOM 1105 CA THR A 77 8.407 6.238 -6.484 1.00 0.00 C ATOM 1106 C THR A 77 9.063 5.486 -5.332 1.00 0.00 C ATOM 1107 O THR A 77 10.179 4.981 -5.463 1.00 0.00 O ATOM 1108 CB THR A 77 7.955 7.624 -5.987 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.258 8.315 -7.029 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.148 8.451 -5.532 1.00 0.00 C ATOM 0 H THR A 77 6.376 5.910 -6.890 1.00 0.00 H new ATOM 0 HA THR A 77 9.131 6.368 -7.289 1.00 0.00 H new ATOM 0 HB THR A 77 7.287 7.481 -5.137 1.00 0.00 H new ATOM 0 HG1 THR A 77 6.973 9.194 -6.704 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.804 9.426 -5.185 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.659 7.936 -4.718 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.837 8.585 -6.366 1.00 0.00 H new ATOM 1118 N HIS A 78 8.365 5.416 -4.203 1.00 0.00 N ATOM 1119 CA HIS A 78 8.881 4.724 -3.027 1.00 0.00 C ATOM 1120 C HIS A 78 9.215 3.271 -3.354 1.00 0.00 C ATOM 1121 O HIS A 78 10.356 2.837 -3.202 1.00 0.00 O ATOM 1122 CB HIS A 78 7.863 4.781 -1.888 1.00 0.00 C ATOM 1123 CG HIS A 78 7.816 6.107 -1.192 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.643 6.791 -0.954 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.807 6.873 -0.680 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.915 7.922 -0.328 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.221 7.996 -0.149 1.00 0.00 N ATOM 0 H HIS A 78 7.441 5.830 -4.078 1.00 0.00 H new ATOM 0 HA HIS A 78 9.796 5.227 -2.713 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.874 4.553 -2.284 1.00 0.00 H new ATOM 0 HB3 HIS A 78 8.101 4.006 -1.160 1.00 0.00 H new ATOM 0 HD1 HIS A 78 5.711 6.473 -1.220 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.862 6.644 -0.687 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.192 8.661 -0.016 1.00 0.00 H new ATOM 1135 N ALA A 79 8.211 2.525 -3.803 1.00 0.00 N ATOM 1136 CA ALA A 79 8.398 1.123 -4.153 1.00 0.00 C ATOM 1137 C ALA A 79 9.732 0.907 -4.861 1.00 0.00 C ATOM 1138 O ALA A 79 10.549 0.094 -4.430 1.00 0.00 O ATOM 1139 CB ALA A 79 7.250 0.638 -5.026 1.00 0.00 C ATOM 0 H ALA A 79 7.259 2.869 -3.933 1.00 0.00 H new ATOM 0 HA ALA A 79 8.408 0.543 -3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.404 -0.411 -5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.310 0.747 -4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.213 1.230 -5.940 1.00 0.00 H new ATOM 1145 N ARG A 80 9.944 1.639 -5.949 1.00 0.00 N ATOM 1146 CA ARG A 80 11.177 1.526 -6.718 1.00 0.00 C ATOM 1147 C ARG A 80 12.395 1.565 -5.800 1.00 0.00 C ATOM 1148 O ARG A 80 13.376 0.856 -6.024 1.00 0.00 O ATOM 1149 CB ARG A 80 11.266 2.653 -7.749 1.00 0.00 C ATOM 1150 CG ARG A 80 10.679 2.288 -9.103 1.00 0.00 C ATOM 1151 CD ARG A 80 11.087 3.287 -10.174 1.00 0.00 C ATOM 1152 NE ARG A 80 11.030 2.707 -11.514 1.00 0.00 N ATOM 1153 CZ ARG A 80 10.870 3.426 -12.619 1.00 0.00 C ATOM 1154 NH1 ARG A 80 10.753 4.744 -12.546 1.00 0.00 N ATOM 1155 NH2 ARG A 80 10.829 2.825 -13.802 1.00 0.00 N ATOM 0 H ARG A 80 9.277 2.317 -6.318 1.00 0.00 H new ATOM 0 HA ARG A 80 11.165 0.568 -7.238 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.747 3.530 -7.362 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.311 2.933 -7.879 1.00 0.00 H new ATOM 0 HG2 ARG A 80 11.012 1.290 -9.388 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.592 2.253 -9.032 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.431 4.157 -10.127 1.00 0.00 H new ATOM 0 HD3 ARG A 80 12.099 3.640 -9.974 1.00 0.00 H new ATOM 0 HE ARG A 80 11.118 1.695 -11.606 1.00 0.00 H new ATOM 0 HH11 ARG A 80 10.786 5.209 -11.639 1.00 0.00 H new ATOM 0 HH12 ARG A 80 10.630 5.293 -13.397 1.00 0.00 H new ATOM 0 HH21 ARG A 80 10.920 1.811 -13.862 1.00 0.00 H new ATOM 0 HH22 ARG A 80 10.706 3.377 -14.651 1.00 0.00 H new ATOM 1169 N ALA A 81 12.325 2.398 -4.767 1.00 0.00 N ATOM 1170 CA ALA A 81 13.421 2.529 -3.815 1.00 0.00 C ATOM 1171 C ALA A 81 13.478 1.328 -2.877 1.00 0.00 C ATOM 1172 O ALA A 81 14.523 1.030 -2.297 1.00 0.00 O ATOM 1173 CB ALA A 81 13.278 3.817 -3.019 1.00 0.00 C ATOM 0 H ALA A 81 11.520 2.992 -4.568 1.00 0.00 H new ATOM 0 HA ALA A 81 14.355 2.564 -4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 81 14.103 3.901 -2.312 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.294 4.669 -3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.334 3.805 -2.475 1.00 0.00 H new ATOM 1179 N ARG A 82 12.349 0.643 -2.730 1.00 0.00 N ATOM 1180 CA ARG A 82 12.270 -0.524 -1.860 1.00 0.00 C ATOM 1181 C ARG A 82 12.848 -1.756 -2.549 1.00 0.00 C ATOM 1182 O ARG A 82 13.865 -2.303 -2.120 1.00 0.00 O ATOM 1183 CB ARG A 82 10.819 -0.787 -1.453 1.00 0.00 C ATOM 1184 CG ARG A 82 10.026 0.479 -1.173 1.00 0.00 C ATOM 1185 CD ARG A 82 8.634 0.160 -0.650 1.00 0.00 C ATOM 1186 NE ARG A 82 8.419 0.691 0.693 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.772 0.050 1.802 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.355 -1.138 1.727 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.543 0.598 2.988 1.00 0.00 N ATOM 0 H ARG A 82 11.476 0.876 -3.203 1.00 0.00 H new ATOM 0 HA ARG A 82 12.859 -0.319 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.324 -1.348 -2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 82 10.809 -1.416 -0.563 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.559 1.090 -0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 82 9.947 1.069 -2.086 1.00 0.00 H new ATOM 0 HD2 ARG A 82 7.888 0.575 -1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.489 -0.920 -0.640 1.00 0.00 H new ATOM 0 HE ARG A 82 7.973 1.604 0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.534 -1.562 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.625 -1.628 2.580 1.00 0.00 H new ATOM 0 HH21 ARG A 82 8.095 1.512 3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.814 0.105 3.839 1.00 0.00 H new