USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 CYS SG : rot 133:sc= -2.75 USER MOD Set 1.2: A 40 HIS : no HD1:sc= -0.346 K(o=-4.5,f=-6.9) USER MOD Set 1.3: A 60 CYS SG : rot 58:sc= -0.266! USER MOD Set 1.4: A 63 CYS SG : rot -32:sc= -1.13 USER MOD Set 2.1: A 35 THR OG1 : rot 17:sc= 0.751 USER MOD Set 2.2: A 41 ASN : amide:sc= 0.841 K(o=1.6,f=-0.8!) USER MOD Set 3.1: A 23 CYS SG : rot 162:sc= 0.789 USER MOD Set 3.2: A 26 CYS SG : rot -56:sc= -1.52 USER MOD Set 3.3: A 43 CYS SG : rot -141:sc= 0.177 USER MOD Set 3.4: A 46 CYS SG : rot 104:sc= -2.58 USER MOD Single : A 31 GLN : amide:sc= -0.0924 K(o=-0.092,f=-2.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 74:sc= 0.636 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -114:sc= -0.0321 (180deg=-1.93!) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.993 -6.839 -8.287 1.00 0.00 N ATOM 267 CA VAL A 21 -14.893 -6.601 -7.360 1.00 0.00 C ATOM 268 C VAL A 21 -14.826 -5.133 -6.953 1.00 0.00 C ATOM 269 O VAL A 21 -14.893 -4.240 -7.798 1.00 0.00 O ATOM 270 CB VAL A 21 -13.543 -7.014 -7.974 1.00 0.00 C ATOM 271 CG1 VAL A 21 -13.113 -6.017 -9.039 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.482 -7.140 -6.891 1.00 0.00 C ATOM 0 HA VAL A 21 -15.084 -7.212 -6.478 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.663 -7.988 -8.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.157 -6.326 -9.461 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.864 -5.981 -9.828 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.010 -5.028 -8.592 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.534 -7.433 -7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.363 -6.182 -6.385 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.788 -7.896 -6.168 1.00 0.00 H new ATOM 282 N ILE A 22 -14.693 -4.891 -5.653 1.00 0.00 N ATOM 283 CA ILE A 22 -14.615 -3.531 -5.134 1.00 0.00 C ATOM 284 C ILE A 22 -13.237 -3.246 -4.545 1.00 0.00 C ATOM 285 O ILE A 22 -12.526 -4.161 -4.130 1.00 0.00 O ATOM 286 CB ILE A 22 -15.685 -3.278 -4.056 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.052 -3.764 -4.540 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.738 -1.799 -3.700 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.089 -3.842 -3.441 1.00 0.00 C ATOM 0 H ILE A 22 -14.637 -5.619 -4.940 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.793 -2.861 -5.975 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.417 -3.838 -3.160 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.411 -3.094 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.939 -4.749 -4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.499 -1.635 -2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.767 -1.482 -3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.986 -1.219 -4.589 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.033 -4.194 -3.856 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.751 -4.535 -2.670 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.231 -2.854 -3.004 1.00 0.00 H new ATOM 301 N CYS A 23 -12.868 -1.970 -4.509 1.00 0.00 N ATOM 302 CA CYS A 23 -11.577 -1.562 -3.969 1.00 0.00 C ATOM 303 C CYS A 23 -11.584 -1.615 -2.443 1.00 0.00 C ATOM 304 O CYS A 23 -12.368 -0.938 -1.778 1.00 0.00 O ATOM 305 CB CYS A 23 -11.226 -0.149 -4.440 1.00 0.00 C ATOM 306 SG CYS A 23 -9.446 0.234 -4.381 1.00 0.00 S ATOM 0 H CYS A 23 -13.445 -1.200 -4.848 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.822 -2.257 -4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.581 -0.020 -5.463 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.762 0.572 -3.823 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.197 1.260 -5.140 1.00 0.00 H new ATOM 311 N PRO A 24 -10.690 -2.438 -1.876 1.00 0.00 N ATOM 312 CA PRO A 24 -10.572 -2.598 -0.423 1.00 0.00 C ATOM 313 C PRO A 24 -10.004 -1.355 0.253 1.00 0.00 C ATOM 314 O PRO A 24 -9.758 -1.351 1.460 1.00 0.00 O ATOM 315 CB PRO A 24 -9.607 -3.776 -0.273 1.00 0.00 C ATOM 316 CG PRO A 24 -8.803 -3.769 -1.527 1.00 0.00 C ATOM 317 CD PRO A 24 -9.724 -3.274 -2.608 1.00 0.00 C ATOM 0 HA PRO A 24 -11.541 -2.760 0.049 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.972 -3.658 0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.145 -4.716 -0.153 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.933 -3.120 -1.429 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.432 -4.767 -1.758 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.186 -2.700 -3.362 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.216 -4.098 -3.125 1.00 0.00 H new ATOM 325 N ILE A 25 -9.799 -0.302 -0.531 1.00 0.00 N ATOM 326 CA ILE A 25 -9.261 0.947 -0.006 1.00 0.00 C ATOM 327 C ILE A 25 -10.318 2.047 -0.014 1.00 0.00 C ATOM 328 O ILE A 25 -10.513 2.742 0.983 1.00 0.00 O ATOM 329 CB ILE A 25 -8.040 1.419 -0.817 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.920 0.378 -0.746 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.551 2.765 -0.304 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.689 0.760 -1.537 1.00 0.00 C ATOM 0 H ILE A 25 -9.997 -0.289 -1.531 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.951 0.750 1.020 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.338 1.535 -1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.640 0.228 0.297 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.298 -0.576 -1.115 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.688 3.085 -0.887 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.348 3.503 -0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.267 2.673 0.744 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.937 -0.023 -1.441 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.955 0.882 -2.587 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.287 1.698 -1.154 1.00 0.00 H new ATOM 344 N CYS A 26 -10.998 2.197 -1.146 1.00 0.00 N ATOM 345 CA CYS A 26 -12.037 3.211 -1.285 1.00 0.00 C ATOM 346 C CYS A 26 -13.411 2.565 -1.438 1.00 0.00 C ATOM 347 O CYS A 26 -14.394 3.237 -1.752 1.00 0.00 O ATOM 348 CB CYS A 26 -11.746 4.108 -2.490 1.00 0.00 C ATOM 349 SG CYS A 26 -11.587 3.207 -4.065 1.00 0.00 S ATOM 0 H CYS A 26 -10.848 1.629 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.039 3.819 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.545 4.844 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.825 4.660 -2.305 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.666 2.296 -3.953 1.00 0.00 H new ATOM 354 N LEU A 27 -13.471 1.257 -1.214 1.00 0.00 N ATOM 355 CA LEU A 27 -14.724 0.518 -1.326 1.00 0.00 C ATOM 356 C LEU A 27 -15.527 0.989 -2.535 1.00 0.00 C ATOM 357 O LEU A 27 -16.757 1.021 -2.502 1.00 0.00 O ATOM 358 CB LEU A 27 -15.554 0.687 -0.052 1.00 0.00 C ATOM 359 CG LEU A 27 -14.837 0.375 1.262 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.710 0.752 2.449 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.455 -1.097 1.325 1.00 0.00 C ATOM 0 H LEU A 27 -12.667 0.686 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.485 -0.537 -1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.915 1.715 -0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.431 0.044 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.924 0.969 1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.183 0.523 3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.933 1.818 2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.640 0.185 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.946 -1.301 2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.354 -1.709 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.791 -1.336 0.494 1.00 0.00 H new ATOM 373 N ASP A 28 -14.822 1.350 -3.602 1.00 0.00 N ATOM 374 CA ASP A 28 -15.469 1.815 -4.823 1.00 0.00 C ATOM 375 C ASP A 28 -15.287 0.806 -5.953 1.00 0.00 C ATOM 376 O ASP A 28 -14.243 0.162 -6.061 1.00 0.00 O ATOM 377 CB ASP A 28 -14.902 3.173 -5.241 1.00 0.00 C ATOM 378 CG ASP A 28 -15.507 3.680 -6.535 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.616 3.228 -6.889 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.873 4.531 -7.193 1.00 0.00 O ATOM 0 H ASP A 28 -13.803 1.329 -3.646 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.535 1.921 -4.622 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.085 3.899 -4.449 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.821 3.092 -5.356 1.00 0.00 H new ATOM 385 N ILE A 29 -16.310 0.672 -6.790 1.00 0.00 N ATOM 386 CA ILE A 29 -16.263 -0.259 -7.911 1.00 0.00 C ATOM 387 C ILE A 29 -14.941 -0.148 -8.662 1.00 0.00 C ATOM 388 O ILE A 29 -14.748 0.761 -9.471 1.00 0.00 O ATOM 389 CB ILE A 29 -17.422 -0.015 -8.895 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.767 -0.171 -8.182 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.327 -0.972 -10.073 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.911 0.515 -8.894 1.00 0.00 C ATOM 0 H ILE A 29 -17.182 1.196 -6.713 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.358 -1.261 -7.493 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.349 1.005 -9.274 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.996 -1.232 -8.083 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.683 0.233 -7.173 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.153 -0.787 -10.760 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.382 -0.817 -10.593 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.378 -1.999 -9.712 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.833 0.363 -8.332 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.704 1.583 -8.970 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.022 0.095 -9.894 1.00 0.00 H new ATOM 404 N LEU A 30 -14.032 -1.078 -8.391 1.00 0.00 N ATOM 405 CA LEU A 30 -12.728 -1.087 -9.044 1.00 0.00 C ATOM 406 C LEU A 30 -12.876 -1.026 -10.560 1.00 0.00 C ATOM 407 O LEU A 30 -13.240 -2.014 -11.198 1.00 0.00 O ATOM 408 CB LEU A 30 -11.945 -2.340 -8.647 1.00 0.00 C ATOM 409 CG LEU A 30 -11.092 -2.227 -7.383 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.843 -3.602 -6.782 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.775 -1.530 -7.689 1.00 0.00 C ATOM 0 H LEU A 30 -14.174 -1.836 -7.723 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.180 -0.204 -8.716 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.652 -3.158 -8.512 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.294 -2.615 -9.477 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.636 -1.628 -6.653 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.234 -3.502 -5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.796 -4.065 -6.525 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.320 -4.226 -7.506 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.181 -1.458 -6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.226 -2.102 -8.436 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.974 -0.529 -8.072 1.00 0.00 H new ATOM 423 N GLN A 31 -12.591 0.140 -11.131 1.00 0.00 N ATOM 424 CA GLN A 31 -12.692 0.329 -12.573 1.00 0.00 C ATOM 425 C GLN A 31 -11.447 -0.195 -13.280 1.00 0.00 C ATOM 426 O GLN A 31 -11.528 -0.745 -14.378 1.00 0.00 O ATOM 427 CB GLN A 31 -12.894 1.809 -12.902 1.00 0.00 C ATOM 428 CG GLN A 31 -13.079 2.083 -14.386 1.00 0.00 C ATOM 429 CD GLN A 31 -14.485 1.780 -14.865 1.00 0.00 C ATOM 430 OE1 GLN A 31 -15.228 1.041 -14.217 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.859 2.350 -16.004 1.00 0.00 N ATOM 0 H GLN A 31 -12.288 0.968 -10.617 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.554 -0.236 -12.928 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.766 2.177 -12.362 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.034 2.373 -12.541 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.847 3.128 -14.590 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -12.369 1.482 -14.954 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.211 2.955 -16.508 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.794 2.183 -16.375 1.00 0.00 H new ATOM 440 N LYS A 32 -10.294 -0.022 -12.642 1.00 0.00 N ATOM 441 CA LYS A 32 -9.030 -0.478 -13.207 1.00 0.00 C ATOM 442 C LYS A 32 -8.241 -1.294 -12.188 1.00 0.00 C ATOM 443 O LYS A 32 -7.365 -0.782 -11.491 1.00 0.00 O ATOM 444 CB LYS A 32 -8.196 0.717 -13.675 1.00 0.00 C ATOM 445 CG LYS A 32 -8.857 1.525 -14.778 1.00 0.00 C ATOM 446 CD LYS A 32 -9.708 2.649 -14.212 1.00 0.00 C ATOM 447 CE LYS A 32 -9.759 3.840 -15.157 1.00 0.00 C ATOM 448 NZ LYS A 32 -8.521 4.663 -15.078 1.00 0.00 N ATOM 0 H LYS A 32 -10.209 0.431 -11.732 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.253 -1.115 -14.063 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.002 1.370 -12.824 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.229 0.359 -14.028 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.092 1.941 -15.434 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.478 0.869 -15.389 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.719 2.285 -14.029 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.304 2.964 -13.250 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.896 3.487 -16.179 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.623 4.459 -14.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.594 5.465 -15.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.403 5.021 -14.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.699 4.079 -15.334 1.00 0.00 H new ATOM 462 N PRO A 33 -8.555 -2.595 -12.100 1.00 0.00 N ATOM 463 CA PRO A 33 -7.886 -3.510 -11.170 1.00 0.00 C ATOM 464 C PRO A 33 -6.440 -3.786 -11.569 1.00 0.00 C ATOM 465 O PRO A 33 -6.177 -4.379 -12.615 1.00 0.00 O ATOM 466 CB PRO A 33 -8.721 -4.789 -11.268 1.00 0.00 C ATOM 467 CG PRO A 33 -9.347 -4.731 -12.618 1.00 0.00 C ATOM 468 CD PRO A 33 -9.589 -3.274 -12.900 1.00 0.00 C ATOM 0 HA PRO A 33 -7.830 -3.098 -10.162 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.099 -5.677 -11.158 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.476 -4.830 -10.483 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.693 -5.171 -13.371 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.281 -5.293 -12.640 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.488 -3.048 -13.962 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.592 -2.968 -12.603 1.00 0.00 H new ATOM 476 N VAL A 34 -5.506 -3.352 -10.729 1.00 0.00 N ATOM 477 CA VAL A 34 -4.086 -3.554 -10.994 1.00 0.00 C ATOM 478 C VAL A 34 -3.495 -4.597 -10.052 1.00 0.00 C ATOM 479 O VAL A 34 -3.327 -4.349 -8.858 1.00 0.00 O ATOM 480 CB VAL A 34 -3.296 -2.240 -10.848 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.808 -2.487 -11.048 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.809 -1.199 -11.831 1.00 0.00 C ATOM 0 H VAL A 34 -5.707 -2.858 -9.859 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.002 -3.907 -12.022 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.444 -1.857 -9.838 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.266 -1.548 -10.941 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.454 -3.198 -10.301 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.637 -2.893 -12.045 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.240 -0.277 -11.714 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.692 -1.571 -12.849 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.863 -1.002 -11.635 1.00 0.00 H new ATOM 492 N THR A 35 -3.179 -5.768 -10.598 1.00 0.00 N ATOM 493 CA THR A 35 -2.607 -6.850 -9.807 1.00 0.00 C ATOM 494 C THR A 35 -1.098 -6.687 -9.663 1.00 0.00 C ATOM 495 O THR A 35 -0.361 -6.748 -10.648 1.00 0.00 O ATOM 496 CB THR A 35 -2.906 -8.224 -10.436 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.321 -8.434 -10.505 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.261 -9.340 -9.628 1.00 0.00 C ATOM 0 H THR A 35 -3.310 -5.990 -11.585 1.00 0.00 H new ATOM 0 HA THR A 35 -3.071 -6.801 -8.822 1.00 0.00 H new ATOM 0 HB THR A 35 -2.488 -8.237 -11.443 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.785 -7.577 -10.397 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.486 -10.301 -10.091 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.181 -9.193 -9.602 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.653 -9.327 -8.611 1.00 0.00 H new ATOM 506 N ILE A 36 -0.644 -6.481 -8.432 1.00 0.00 N ATOM 507 CA ILE A 36 0.778 -6.312 -8.160 1.00 0.00 C ATOM 508 C ILE A 36 1.417 -7.630 -7.736 1.00 0.00 C ATOM 509 O ILE A 36 0.767 -8.675 -7.734 1.00 0.00 O ATOM 510 CB ILE A 36 1.019 -5.260 -7.061 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.176 -5.578 -5.825 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.701 -3.867 -7.583 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.383 -4.607 -4.685 1.00 0.00 C ATOM 0 H ILE A 36 -1.241 -6.427 -7.606 1.00 0.00 H new ATOM 0 HA ILE A 36 1.239 -5.970 -9.087 1.00 0.00 H new ATOM 0 HB ILE A 36 2.071 -5.288 -6.776 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.878 -5.578 -6.104 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.415 -6.585 -5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.876 -3.134 -6.795 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.342 -3.643 -8.436 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.343 -3.824 -7.893 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.247 -4.895 -3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.429 -4.624 -4.378 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.116 -3.602 -5.011 1.00 0.00 H new ATOM 525 N ASP A 37 2.694 -7.572 -7.376 1.00 0.00 N ATOM 526 CA ASP A 37 3.422 -8.760 -6.946 1.00 0.00 C ATOM 527 C ASP A 37 2.659 -9.499 -5.851 1.00 0.00 C ATOM 528 O ASP A 37 2.536 -10.724 -5.883 1.00 0.00 O ATOM 529 CB ASP A 37 4.816 -8.378 -6.445 1.00 0.00 C ATOM 530 CG ASP A 37 5.819 -9.503 -6.610 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.755 -10.475 -5.828 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.668 -9.411 -7.521 1.00 0.00 O ATOM 0 H ASP A 37 3.247 -6.715 -7.373 1.00 0.00 H new ATOM 0 HA ASP A 37 3.523 -9.424 -7.805 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.166 -7.500 -6.988 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.757 -8.099 -5.393 1.00 0.00 H new ATOM 537 N CYS A 38 2.150 -8.746 -4.882 1.00 0.00 N ATOM 538 CA CYS A 38 1.400 -9.328 -3.775 1.00 0.00 C ATOM 539 C CYS A 38 0.155 -10.050 -4.282 1.00 0.00 C ATOM 540 O CYS A 38 -0.309 -11.012 -3.672 1.00 0.00 O ATOM 541 CB CYS A 38 1.002 -8.241 -2.774 1.00 0.00 C ATOM 542 SG CYS A 38 -0.613 -7.471 -3.117 1.00 0.00 S ATOM 0 H CYS A 38 2.243 -7.731 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 38 2.041 -10.054 -3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.981 -8.673 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.769 -7.466 -2.771 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.308 -7.414 -2.020 1.00 0.00 H new ATOM 547 N GLY A 39 -0.382 -9.577 -5.403 1.00 0.00 N ATOM 548 CA GLY A 39 -1.568 -10.189 -5.973 1.00 0.00 C ATOM 549 C GLY A 39 -2.799 -9.318 -5.821 1.00 0.00 C ATOM 550 O GLY A 39 -3.538 -9.101 -6.782 1.00 0.00 O ATOM 0 H GLY A 39 -0.017 -8.781 -5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.397 -10.390 -7.031 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.745 -11.150 -5.491 1.00 0.00 H new ATOM 554 N HIS A 40 -3.023 -8.817 -4.610 1.00 0.00 N ATOM 555 CA HIS A 40 -4.175 -7.966 -4.335 1.00 0.00 C ATOM 556 C HIS A 40 -4.395 -6.967 -5.468 1.00 0.00 C ATOM 557 O HIS A 40 -3.440 -6.460 -6.054 1.00 0.00 O ATOM 558 CB HIS A 40 -3.982 -7.221 -3.013 1.00 0.00 C ATOM 559 CG HIS A 40 -3.876 -8.127 -1.826 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.235 -7.767 -0.659 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.336 -9.385 -1.628 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.304 -8.765 0.205 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.967 -9.758 -0.359 1.00 0.00 N ATOM 0 H HIS A 40 -2.422 -8.986 -3.804 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.056 -8.603 -4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.080 -6.612 -3.077 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.818 -6.538 -2.865 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.890 -9.983 -2.336 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.889 -8.768 1.202 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -4.172 -10.657 0.077 1.00 0.00 H new ATOM 571 N ASN A 41 -5.659 -6.691 -5.769 1.00 0.00 N ATOM 572 CA ASN A 41 -6.004 -5.755 -6.833 1.00 0.00 C ATOM 573 C ASN A 41 -6.489 -4.429 -6.254 1.00 0.00 C ATOM 574 O ASN A 41 -7.330 -4.402 -5.355 1.00 0.00 O ATOM 575 CB ASN A 41 -7.082 -6.353 -7.738 1.00 0.00 C ATOM 576 CG ASN A 41 -6.514 -7.341 -8.739 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.183 -6.977 -9.867 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.399 -8.599 -8.328 1.00 0.00 N ATOM 0 H ASN A 41 -6.461 -7.102 -5.292 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.107 -5.568 -7.423 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.832 -6.852 -7.124 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.590 -5.550 -8.272 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.023 -9.309 -8.957 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.686 -8.855 -7.383 1.00 0.00 H new ATOM 585 N PHE A 42 -5.953 -3.331 -6.775 1.00 0.00 N ATOM 586 CA PHE A 42 -6.331 -2.001 -6.310 1.00 0.00 C ATOM 587 C PHE A 42 -6.780 -1.124 -7.476 1.00 0.00 C ATOM 588 O PHE A 42 -6.645 -1.502 -8.640 1.00 0.00 O ATOM 589 CB PHE A 42 -5.158 -1.340 -5.582 1.00 0.00 C ATOM 590 CG PHE A 42 -4.744 -2.064 -4.333 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.612 -2.172 -3.259 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.485 -2.634 -4.233 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.234 -2.838 -2.108 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.102 -3.301 -3.085 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.977 -3.402 -2.021 1.00 0.00 C ATOM 0 H PHE A 42 -5.256 -3.335 -7.519 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.166 -2.109 -5.617 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.306 -1.283 -6.259 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.430 -0.316 -5.326 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.596 -1.731 -3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.796 -2.556 -5.061 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.921 -2.917 -1.278 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.119 -3.743 -3.020 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.678 -3.921 -1.122 1.00 0.00 H new ATOM 605 N CYS A 43 -7.314 0.049 -7.154 1.00 0.00 N ATOM 606 CA CYS A 43 -7.785 0.980 -8.172 1.00 0.00 C ATOM 607 C CYS A 43 -6.779 2.109 -8.384 1.00 0.00 C ATOM 608 O CYS A 43 -6.250 2.671 -7.424 1.00 0.00 O ATOM 609 CB CYS A 43 -9.143 1.561 -7.774 1.00 0.00 C ATOM 610 SG CYS A 43 -9.038 3.093 -6.793 1.00 0.00 S ATOM 0 H CYS A 43 -7.431 0.378 -6.196 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.893 0.431 -9.108 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.720 1.759 -8.677 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.693 0.813 -7.202 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.947 3.076 -5.863 1.00 0.00 H new ATOM 615 N LEU A 44 -6.521 2.434 -9.645 1.00 0.00 N ATOM 616 CA LEU A 44 -5.579 3.496 -9.984 1.00 0.00 C ATOM 617 C LEU A 44 -5.678 4.649 -8.990 1.00 0.00 C ATOM 618 O LEU A 44 -4.736 4.925 -8.247 1.00 0.00 O ATOM 619 CB LEU A 44 -5.843 4.005 -11.402 1.00 0.00 C ATOM 620 CG LEU A 44 -4.907 5.105 -11.905 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.593 4.509 -12.387 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.571 5.904 -13.017 1.00 0.00 C ATOM 0 H LEU A 44 -6.950 1.978 -10.450 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.571 3.084 -9.935 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.780 3.160 -12.088 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.866 4.377 -11.448 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.694 5.781 -11.076 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.940 5.307 -12.741 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.109 3.982 -11.565 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.787 3.811 -13.201 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.890 6.682 -13.362 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.814 5.240 -13.847 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.485 6.363 -12.640 1.00 0.00 H new ATOM 634 N LYS A 45 -6.825 5.319 -8.982 1.00 0.00 N ATOM 635 CA LYS A 45 -7.050 6.440 -8.077 1.00 0.00 C ATOM 636 C LYS A 45 -6.377 6.197 -6.730 1.00 0.00 C ATOM 637 O LYS A 45 -5.847 7.121 -6.114 1.00 0.00 O ATOM 638 CB LYS A 45 -8.550 6.666 -7.876 1.00 0.00 C ATOM 639 CG LYS A 45 -9.323 6.816 -9.175 1.00 0.00 C ATOM 640 CD LYS A 45 -10.578 7.650 -8.984 1.00 0.00 C ATOM 641 CE LYS A 45 -11.606 7.366 -10.069 1.00 0.00 C ATOM 642 NZ LYS A 45 -11.133 7.803 -11.411 1.00 0.00 N ATOM 0 H LYS A 45 -7.614 5.105 -9.592 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.611 7.331 -8.526 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.962 5.829 -7.312 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.696 7.561 -7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.686 7.282 -9.927 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.594 5.831 -9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.011 7.439 -8.006 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.318 8.708 -8.996 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.825 6.298 -10.091 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.538 7.877 -9.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.862 7.592 -12.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.949 8.826 -11.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.257 7.297 -11.652 1.00 0.00 H new ATOM 656 N CYS A 46 -6.400 4.947 -6.280 1.00 0.00 N ATOM 657 CA CYS A 46 -5.791 4.581 -5.007 1.00 0.00 C ATOM 658 C CYS A 46 -4.285 4.385 -5.161 1.00 0.00 C ATOM 659 O CYS A 46 -3.491 5.190 -4.674 1.00 0.00 O ATOM 660 CB CYS A 46 -6.430 3.302 -4.461 1.00 0.00 C ATOM 661 SG CYS A 46 -7.861 3.593 -3.372 1.00 0.00 S ATOM 0 H CYS A 46 -6.834 4.170 -6.778 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.964 5.395 -4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.745 2.680 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.677 2.738 -3.911 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.959 3.338 -4.020 1.00 0.00 H new ATOM 666 N ILE A 47 -3.901 3.310 -5.840 1.00 0.00 N ATOM 667 CA ILE A 47 -2.492 3.009 -6.059 1.00 0.00 C ATOM 668 C ILE A 47 -1.689 4.282 -6.301 1.00 0.00 C ATOM 669 O ILE A 47 -0.528 4.383 -5.903 1.00 0.00 O ATOM 670 CB ILE A 47 -2.298 2.058 -7.256 1.00 0.00 C ATOM 671 CG1 ILE A 47 -2.913 0.690 -6.953 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.820 1.919 -7.588 1.00 0.00 C ATOM 673 CD1 ILE A 47 -2.966 -0.227 -8.154 1.00 0.00 C ATOM 0 H ILE A 47 -4.546 2.633 -6.248 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.130 2.520 -5.155 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.807 2.480 -8.123 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.337 0.208 -6.163 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.923 0.832 -6.569 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.699 1.244 -8.435 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.411 2.897 -7.842 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.290 1.516 -6.725 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.413 -1.178 -7.866 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.567 0.234 -8.938 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.956 -0.399 -8.525 1.00 0.00 H new ATOM 685 N THR A 48 -2.315 5.255 -6.956 1.00 0.00 N ATOM 686 CA THR A 48 -1.660 6.523 -7.251 1.00 0.00 C ATOM 687 C THR A 48 -1.679 7.447 -6.038 1.00 0.00 C ATOM 688 O THR A 48 -0.702 8.142 -5.761 1.00 0.00 O ATOM 689 CB THR A 48 -2.330 7.239 -8.438 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.537 6.317 -9.513 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.478 8.404 -8.919 1.00 0.00 C ATOM 0 H THR A 48 -3.276 5.189 -7.292 1.00 0.00 H new ATOM 0 HA THR A 48 -0.627 6.292 -7.512 1.00 0.00 H new ATOM 0 HB THR A 48 -3.292 7.627 -8.103 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.276 5.713 -9.289 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.972 8.894 -9.758 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.347 9.119 -8.107 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.503 8.035 -9.237 1.00 0.00 H new ATOM 699 N GLN A 49 -2.797 7.449 -5.319 1.00 0.00 N ATOM 700 CA GLN A 49 -2.942 8.288 -4.135 1.00 0.00 C ATOM 701 C GLN A 49 -1.868 7.962 -3.103 1.00 0.00 C ATOM 702 O GLN A 49 -1.263 8.862 -2.517 1.00 0.00 O ATOM 703 CB GLN A 49 -4.330 8.103 -3.521 1.00 0.00 C ATOM 704 CG GLN A 49 -4.701 9.186 -2.520 1.00 0.00 C ATOM 705 CD GLN A 49 -6.200 9.341 -2.357 1.00 0.00 C ATOM 706 OE1 GLN A 49 -6.912 9.642 -3.316 1.00 0.00 O ATOM 707 NE2 GLN A 49 -6.689 9.137 -1.140 1.00 0.00 N ATOM 0 H GLN A 49 -3.615 6.879 -5.535 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.823 9.328 -4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -5.072 8.088 -4.319 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.373 7.132 -3.027 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.257 8.949 -1.553 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.274 10.136 -2.843 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.063 8.889 -0.374 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.691 9.228 -0.971 1.00 0.00 H new ATOM 716 N ILE A 50 -1.636 6.673 -2.883 1.00 0.00 N ATOM 717 CA ILE A 50 -0.635 6.230 -1.922 1.00 0.00 C ATOM 718 C ILE A 50 0.723 6.860 -2.212 1.00 0.00 C ATOM 719 O ILE A 50 1.351 7.441 -1.327 1.00 0.00 O ATOM 720 CB ILE A 50 -0.488 4.696 -1.928 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.837 4.032 -1.648 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.548 4.260 -0.902 1.00 0.00 C ATOM 723 CD1 ILE A 50 -1.925 2.608 -2.151 1.00 0.00 C ATOM 0 H ILE A 50 -2.128 5.916 -3.358 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.979 6.550 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.148 4.381 -2.915 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.022 4.041 -0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.627 4.622 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.641 3.174 -0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.511 4.710 -1.143 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.235 4.583 0.091 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.909 2.200 -1.918 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.772 2.593 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.158 2.003 -1.668 1.00 0.00 H new ATOM 840 N LYS A 59 4.594 0.161 -0.658 1.00 0.00 N ATOM 841 CA LYS A 59 4.200 -1.122 -0.088 1.00 0.00 C ATOM 842 C LYS A 59 2.682 -1.272 -0.082 1.00 0.00 C ATOM 843 O LYS A 59 1.957 -0.337 0.260 1.00 0.00 O ATOM 844 CB LYS A 59 4.743 -1.259 1.336 1.00 0.00 C ATOM 845 CG LYS A 59 4.299 -0.143 2.266 1.00 0.00 C ATOM 846 CD LYS A 59 4.354 -0.575 3.722 1.00 0.00 C ATOM 847 CE LYS A 59 3.311 0.151 4.558 1.00 0.00 C ATOM 848 NZ LYS A 59 3.697 1.565 4.820 1.00 0.00 N ATOM 0 HA LYS A 59 4.623 -1.912 -0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.420 -2.215 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.832 -1.279 1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.937 0.729 2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.283 0.160 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.192 -1.651 3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.347 -0.376 4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.351 0.126 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.178 -0.371 5.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.961 2.025 5.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.601 1.589 5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.799 2.070 3.917 1.00 0.00 H new ATOM 862 N CYS A 60 2.207 -2.454 -0.459 1.00 0.00 N ATOM 863 CA CYS A 60 0.776 -2.727 -0.496 1.00 0.00 C ATOM 864 C CYS A 60 0.121 -2.379 0.838 1.00 0.00 C ATOM 865 O CYS A 60 0.649 -2.672 1.911 1.00 0.00 O ATOM 866 CB CYS A 60 0.525 -4.198 -0.832 1.00 0.00 C ATOM 867 SG CYS A 60 -1.225 -4.694 -0.737 1.00 0.00 S ATOM 0 H CYS A 60 2.793 -3.239 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 60 0.332 -2.103 -1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.894 -4.398 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.105 -4.820 -0.150 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.930 -3.954 -1.541 1.00 0.00 H new ATOM 872 N PRO A 61 -1.056 -1.740 0.770 1.00 0.00 N ATOM 873 CA PRO A 61 -1.808 -1.339 1.963 1.00 0.00 C ATOM 874 C PRO A 61 -2.389 -2.535 2.710 1.00 0.00 C ATOM 875 O PRO A 61 -2.306 -2.613 3.937 1.00 0.00 O ATOM 876 CB PRO A 61 -2.931 -0.466 1.397 1.00 0.00 C ATOM 877 CG PRO A 61 -3.108 -0.937 -0.005 1.00 0.00 C ATOM 878 CD PRO A 61 -1.743 -1.360 -0.475 1.00 0.00 C ATOM 0 HA PRO A 61 -1.177 -0.828 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.850 -0.581 1.972 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.665 0.591 1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.812 -1.768 -0.052 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.509 -0.144 -0.636 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.799 -2.195 -1.174 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.226 -0.549 -0.988 1.00 0.00 H new ATOM 886 N LEU A 62 -2.977 -3.464 1.965 1.00 0.00 N ATOM 887 CA LEU A 62 -3.572 -4.657 2.558 1.00 0.00 C ATOM 888 C LEU A 62 -2.513 -5.503 3.257 1.00 0.00 C ATOM 889 O LEU A 62 -2.620 -5.790 4.450 1.00 0.00 O ATOM 890 CB LEU A 62 -4.276 -5.487 1.483 1.00 0.00 C ATOM 891 CG LEU A 62 -5.618 -4.945 0.988 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.101 -5.735 -0.217 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.653 -4.983 2.103 1.00 0.00 C ATOM 0 H LEU A 62 -3.055 -3.415 0.949 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.304 -4.338 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.607 -5.580 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.435 -6.492 1.874 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.479 -3.908 0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.057 -5.335 -0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.370 -5.655 -1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.223 -6.782 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.601 -4.594 1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.789 -6.011 2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.311 -4.371 2.938 1.00 0.00 H new ATOM 905 N CYS A 63 -1.489 -5.899 2.508 1.00 0.00 N ATOM 906 CA CYS A 63 -0.409 -6.710 3.055 1.00 0.00 C ATOM 907 C CYS A 63 0.921 -5.966 2.984 1.00 0.00 C ATOM 908 O CYS A 63 1.378 -5.591 1.904 1.00 0.00 O ATOM 909 CB CYS A 63 -0.305 -8.036 2.299 1.00 0.00 C ATOM 910 SG CYS A 63 0.162 -7.858 0.547 1.00 0.00 S ATOM 0 H CYS A 63 -1.385 -5.671 1.519 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.636 -6.913 4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.429 -8.669 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.263 -8.552 2.358 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.322 -6.746 0.080 1.00 0.00 H new ATOM 915 N LYS A 64 1.538 -5.755 4.141 1.00 0.00 N ATOM 916 CA LYS A 64 2.816 -5.057 4.212 1.00 0.00 C ATOM 917 C LYS A 64 3.955 -5.960 3.748 1.00 0.00 C ATOM 918 O LYS A 64 4.678 -6.534 4.562 1.00 0.00 O ATOM 919 CB LYS A 64 3.081 -4.579 5.641 1.00 0.00 C ATOM 920 CG LYS A 64 2.366 -3.285 5.992 1.00 0.00 C ATOM 921 CD LYS A 64 2.089 -3.188 7.483 1.00 0.00 C ATOM 922 CE LYS A 64 3.277 -2.606 8.233 1.00 0.00 C ATOM 923 NZ LYS A 64 3.380 -1.132 8.052 1.00 0.00 N ATOM 0 H LYS A 64 1.173 -6.058 5.044 1.00 0.00 H new ATOM 0 HA LYS A 64 2.767 -4.193 3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.771 -5.357 6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.154 -4.440 5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.973 -2.436 5.678 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.427 -3.226 5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.210 -2.565 7.651 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.858 -4.178 7.877 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.184 -2.836 9.294 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.194 -3.080 7.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.245 -0.907 7.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.551 -0.788 7.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.416 -0.670 8.983 1.00 0.00 H new