USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=12 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 -175:sc= -5.68! USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.731 K(o=-6,f=-9.6) USER MOD Set 1.3: A 60 CYS SG : rot 54:sc= 1.6 USER MOD Set 1.4: A 63 CYS SG : rot -37:sc= -1.16 USER MOD Set 2.1: A 35 THR OG1 : rot -28:sc= 1.11 USER MOD Set 2.2: A 41 ASN : amide:sc= 0.729 K(o=1.8,f=-1.2!) USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= -0.358 USER MOD Set 3.2: A 26 CYS SG : rot -54:sc= 0.417 USER MOD Set 3.3: A 43 CYS SG : rot -145:sc= -1.33 USER MOD Set 3.4: A 46 CYS SG : rot 106:sc= -3.63 USER MOD Single : A 31 GLN : amide:sc= -0.0349 K(o=-0.035,f=-1.8!) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc= -0.0712 (180deg=-0.423) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 83:sc= 0.337 USER MOD Single : A 49 GLN : amide:sc=-0.00654 X(o=-0.0065,f=-0.24) USER MOD Single : A 59 LYS NZ :NH3+ -134:sc= 0 (180deg=-1.03) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.150 -6.845 -8.585 1.00 0.00 N ATOM 267 CA VAL A 21 -14.151 -6.589 -7.554 1.00 0.00 C ATOM 268 C VAL A 21 -14.130 -5.115 -7.164 1.00 0.00 C ATOM 269 O VAL A 21 -14.091 -4.235 -8.025 1.00 0.00 O ATOM 270 CB VAL A 21 -12.744 -7.006 -8.020 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.305 -6.167 -9.211 1.00 0.00 C ATOM 272 CG2 VAL A 21 -11.747 -6.886 -6.877 1.00 0.00 C ATOM 0 HA VAL A 21 -14.430 -7.187 -6.687 1.00 0.00 H new ATOM 0 HB VAL A 21 -12.779 -8.049 -8.334 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.308 -6.476 -9.526 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.006 -6.308 -10.034 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.286 -5.115 -8.927 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.758 -7.185 -7.224 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.713 -5.853 -6.530 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.055 -7.534 -6.056 1.00 0.00 H new ATOM 282 N ILE A 22 -14.154 -4.853 -5.862 1.00 0.00 N ATOM 283 CA ILE A 22 -14.135 -3.485 -5.358 1.00 0.00 C ATOM 284 C ILE A 22 -12.823 -3.180 -4.644 1.00 0.00 C ATOM 285 O ILE A 22 -12.149 -4.084 -4.148 1.00 0.00 O ATOM 286 CB ILE A 22 -15.305 -3.226 -4.391 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.635 -3.584 -5.057 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.307 -1.773 -3.940 1.00 0.00 C ATOM 289 CD1 ILE A 22 -17.795 -3.659 -4.089 1.00 0.00 C ATOM 0 H ILE A 22 -14.187 -5.570 -5.137 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.236 -2.829 -6.222 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.178 -3.859 -3.513 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -16.859 -2.842 -5.823 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.532 -4.544 -5.563 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.140 -1.605 -3.257 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.369 -1.549 -3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.413 -1.123 -4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.705 -3.917 -4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.592 -4.421 -3.336 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.925 -2.693 -3.601 1.00 0.00 H new ATOM 301 N CYS A 23 -12.466 -1.901 -4.594 1.00 0.00 N ATOM 302 CA CYS A 23 -11.235 -1.475 -3.939 1.00 0.00 C ATOM 303 C CYS A 23 -11.389 -1.503 -2.421 1.00 0.00 C ATOM 304 O CYS A 23 -12.227 -0.809 -1.844 1.00 0.00 O ATOM 305 CB CYS A 23 -10.850 -0.068 -4.398 1.00 0.00 C ATOM 306 SG CYS A 23 -9.195 0.465 -3.853 1.00 0.00 S ATOM 0 H CYS A 23 -13.012 -1.141 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.444 -2.170 -4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.893 -0.028 -5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.590 0.640 -4.024 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.796 1.461 -4.587 1.00 0.00 H new ATOM 311 N PRO A 24 -10.561 -2.323 -1.757 1.00 0.00 N ATOM 312 CA PRO A 24 -10.584 -2.460 -0.298 1.00 0.00 C ATOM 313 C PRO A 24 -10.073 -1.210 0.411 1.00 0.00 C ATOM 314 O PRO A 24 -9.962 -1.182 1.637 1.00 0.00 O ATOM 315 CB PRO A 24 -9.648 -3.643 -0.038 1.00 0.00 C ATOM 316 CG PRO A 24 -8.727 -3.662 -1.209 1.00 0.00 C ATOM 317 CD PRO A 24 -9.537 -3.178 -2.380 1.00 0.00 C ATOM 0 HA PRO A 24 -11.595 -2.607 0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.099 -3.516 0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.204 -4.577 0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.865 -3.018 -1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.344 -4.667 -1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.925 -2.620 -3.089 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.985 -4.007 -2.929 1.00 0.00 H new ATOM 325 N ILE A 25 -9.762 -0.180 -0.369 1.00 0.00 N ATOM 326 CA ILE A 25 -9.264 1.073 0.185 1.00 0.00 C ATOM 327 C ILE A 25 -10.360 2.132 0.223 1.00 0.00 C ATOM 328 O ILE A 25 -10.683 2.671 1.282 1.00 0.00 O ATOM 329 CB ILE A 25 -8.072 1.613 -0.626 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.909 0.619 -0.588 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.636 2.968 -0.090 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.788 0.964 -1.543 1.00 0.00 C ATOM 0 H ILE A 25 -9.846 -0.188 -1.385 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.934 0.859 1.202 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.384 1.738 -1.663 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.511 0.576 0.426 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.284 -0.376 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.792 3.336 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.464 3.673 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.338 2.868 0.954 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.998 0.217 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.171 0.978 -2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.386 1.946 -1.292 1.00 0.00 H new ATOM 344 N CYS A 26 -10.932 2.425 -0.941 1.00 0.00 N ATOM 345 CA CYS A 26 -11.994 3.419 -1.043 1.00 0.00 C ATOM 346 C CYS A 26 -13.363 2.748 -1.109 1.00 0.00 C ATOM 347 O CYS A 26 -14.383 3.359 -0.789 1.00 0.00 O ATOM 348 CB CYS A 26 -11.784 4.296 -2.279 1.00 0.00 C ATOM 349 SG CYS A 26 -11.560 3.360 -3.825 1.00 0.00 S ATOM 0 H CYS A 26 -10.677 1.988 -1.827 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.958 4.045 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.641 4.960 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.910 4.927 -2.119 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.598 2.498 -3.675 1.00 0.00 H new ATOM 354 N LEU A 27 -13.377 1.486 -1.526 1.00 0.00 N ATOM 355 CA LEU A 27 -14.620 0.730 -1.634 1.00 0.00 C ATOM 356 C LEU A 27 -15.459 1.227 -2.807 1.00 0.00 C ATOM 357 O LEU A 27 -16.669 1.417 -2.681 1.00 0.00 O ATOM 358 CB LEU A 27 -15.421 0.840 -0.336 1.00 0.00 C ATOM 359 CG LEU A 27 -14.621 0.710 0.960 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.470 1.114 2.155 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.103 -0.711 1.127 1.00 0.00 C ATOM 0 H LEU A 27 -12.542 0.965 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.367 -0.316 -1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.932 1.803 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.192 0.070 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.765 1.383 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.883 1.015 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.790 2.149 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.346 0.468 2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.536 -0.785 2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.944 -1.403 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.457 -0.964 0.286 1.00 0.00 H new ATOM 373 N ASP A 28 -14.809 1.434 -3.947 1.00 0.00 N ATOM 374 CA ASP A 28 -15.496 1.906 -5.144 1.00 0.00 C ATOM 375 C ASP A 28 -15.184 1.010 -6.338 1.00 0.00 C ATOM 376 O ASP A 28 -14.041 0.594 -6.532 1.00 0.00 O ATOM 377 CB ASP A 28 -15.093 3.349 -5.454 1.00 0.00 C ATOM 378 CG ASP A 28 -15.301 4.274 -4.271 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.416 4.277 -3.709 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.349 4.997 -3.909 1.00 0.00 O ATOM 0 H ASP A 28 -13.808 1.282 -4.068 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.569 1.869 -4.956 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.045 3.375 -5.752 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.674 3.712 -6.302 1.00 0.00 H new ATOM 385 N ILE A 29 -16.206 0.716 -7.134 1.00 0.00 N ATOM 386 CA ILE A 29 -16.041 -0.130 -8.309 1.00 0.00 C ATOM 387 C ILE A 29 -14.672 0.079 -8.949 1.00 0.00 C ATOM 388 O ILE A 29 -14.427 1.096 -9.598 1.00 0.00 O ATOM 389 CB ILE A 29 -17.133 0.144 -9.360 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.516 -0.160 -8.780 1.00 0.00 C ATOM 391 CG2 ILE A 29 -16.883 -0.683 -10.612 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.653 0.399 -9.606 1.00 0.00 C ATOM 0 H ILE A 29 -17.158 1.052 -6.986 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.128 -1.162 -7.968 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.098 1.199 -9.633 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.636 -1.240 -8.695 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.576 0.248 -7.771 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -17.663 -0.478 -11.345 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -15.912 -0.422 -11.033 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -16.894 -1.743 -10.356 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.603 0.146 -9.136 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.558 1.483 -9.670 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.619 -0.028 -10.608 1.00 0.00 H new ATOM 404 N LEU A 30 -13.784 -0.892 -8.762 1.00 0.00 N ATOM 405 CA LEU A 30 -12.439 -0.816 -9.323 1.00 0.00 C ATOM 406 C LEU A 30 -12.488 -0.715 -10.844 1.00 0.00 C ATOM 407 O LEU A 30 -12.553 -1.728 -11.540 1.00 0.00 O ATOM 408 CB LEU A 30 -11.622 -2.040 -8.907 1.00 0.00 C ATOM 409 CG LEU A 30 -10.965 -1.973 -7.528 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.839 -3.364 -6.928 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.602 -1.303 -7.619 1.00 0.00 C ATOM 0 H LEU A 30 -13.971 -1.740 -8.227 1.00 0.00 H new ATOM 0 HA LEU A 30 -11.960 0.082 -8.934 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.274 -2.913 -8.934 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.842 -2.201 -9.651 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.599 -1.374 -6.874 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.369 -3.296 -5.947 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.830 -3.807 -6.826 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.228 -3.988 -7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.149 -1.264 -6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.960 -1.874 -8.289 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.719 -0.290 -8.004 1.00 0.00 H new ATOM 423 N GLN A 31 -12.455 0.512 -11.352 1.00 0.00 N ATOM 424 CA GLN A 31 -12.494 0.744 -12.791 1.00 0.00 C ATOM 425 C GLN A 31 -11.282 0.120 -13.476 1.00 0.00 C ATOM 426 O GLN A 31 -11.394 -0.450 -14.562 1.00 0.00 O ATOM 427 CB GLN A 31 -12.545 2.244 -13.086 1.00 0.00 C ATOM 428 CG GLN A 31 -13.954 2.816 -13.089 1.00 0.00 C ATOM 429 CD GLN A 31 -14.059 4.105 -13.880 1.00 0.00 C ATOM 430 OE1 GLN A 31 -13.078 4.576 -14.454 1.00 0.00 O ATOM 431 NE2 GLN A 31 -15.255 4.682 -13.914 1.00 0.00 N ATOM 0 H GLN A 31 -12.401 1.361 -10.789 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.394 0.273 -13.185 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.949 2.773 -12.342 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.084 2.431 -14.056 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.640 2.080 -13.508 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.270 2.998 -12.062 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -16.041 4.256 -13.423 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.387 5.551 -14.431 1.00 0.00 H new ATOM 440 N LYS A 32 -10.124 0.233 -12.835 1.00 0.00 N ATOM 441 CA LYS A 32 -8.890 -0.321 -13.381 1.00 0.00 C ATOM 442 C LYS A 32 -8.107 -1.068 -12.307 1.00 0.00 C ATOM 443 O LYS A 32 -7.246 -0.507 -11.629 1.00 0.00 O ATOM 444 CB LYS A 32 -8.026 0.794 -13.975 1.00 0.00 C ATOM 445 CG LYS A 32 -8.415 1.177 -15.392 1.00 0.00 C ATOM 446 CD LYS A 32 -7.994 2.599 -15.722 1.00 0.00 C ATOM 447 CE LYS A 32 -6.487 2.707 -15.898 1.00 0.00 C ATOM 448 NZ LYS A 32 -6.006 1.911 -17.061 1.00 0.00 N ATOM 0 H LYS A 32 -10.014 0.703 -11.937 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.155 -1.026 -14.169 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.096 1.675 -13.337 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.983 0.477 -13.967 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.951 0.487 -16.097 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.494 1.079 -15.513 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.492 2.925 -16.635 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.317 3.270 -14.926 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.211 3.753 -16.035 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.990 2.362 -14.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.065 2.248 -17.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.948 0.907 -16.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.669 2.020 -17.855 1.00 0.00 H new ATOM 462 N PRO A 33 -8.409 -2.365 -12.148 1.00 0.00 N ATOM 463 CA PRO A 33 -7.743 -3.218 -11.158 1.00 0.00 C ATOM 464 C PRO A 33 -6.290 -3.501 -11.522 1.00 0.00 C ATOM 465 O PRO A 33 -6.007 -4.202 -12.493 1.00 0.00 O ATOM 466 CB PRO A 33 -8.564 -4.510 -11.193 1.00 0.00 C ATOM 467 CG PRO A 33 -9.172 -4.536 -12.553 1.00 0.00 C ATOM 468 CD PRO A 33 -9.425 -3.100 -12.921 1.00 0.00 C ATOM 0 HA PRO A 33 -7.704 -2.748 -10.175 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.935 -5.384 -11.024 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.329 -4.514 -10.417 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.503 -5.011 -13.271 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.099 -5.109 -12.555 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.312 -2.934 -13.992 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.435 -2.789 -12.655 1.00 0.00 H new ATOM 476 N VAL A 34 -5.370 -2.951 -10.735 1.00 0.00 N ATOM 477 CA VAL A 34 -3.945 -3.145 -10.974 1.00 0.00 C ATOM 478 C VAL A 34 -3.385 -4.251 -10.086 1.00 0.00 C ATOM 479 O VAL A 34 -3.337 -4.117 -8.863 1.00 0.00 O ATOM 480 CB VAL A 34 -3.152 -1.849 -10.722 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.667 -2.076 -10.963 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.677 -0.724 -11.601 1.00 0.00 C ATOM 0 H VAL A 34 -5.587 -2.368 -9.927 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.835 -3.432 -12.020 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.286 -1.558 -9.680 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.123 -1.149 -10.780 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.303 -2.850 -10.287 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.510 -2.391 -11.994 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.105 0.184 -11.410 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.574 -1.003 -12.650 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.728 -0.545 -11.374 1.00 0.00 H new ATOM 492 N THR A 35 -2.961 -5.346 -10.710 1.00 0.00 N ATOM 493 CA THR A 35 -2.405 -6.476 -9.977 1.00 0.00 C ATOM 494 C THR A 35 -0.908 -6.301 -9.749 1.00 0.00 C ATOM 495 O THR A 35 -0.125 -6.278 -10.699 1.00 0.00 O ATOM 496 CB THR A 35 -2.647 -7.803 -10.723 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.038 -7.945 -11.030 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.184 -8.986 -9.886 1.00 0.00 C ATOM 0 H THR A 35 -2.992 -5.474 -11.721 1.00 0.00 H new ATOM 0 HA THR A 35 -2.915 -6.510 -9.014 1.00 0.00 H new ATOM 0 HB THR A 35 -2.071 -7.785 -11.648 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.571 -7.467 -10.361 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.365 -9.911 -10.433 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.118 -8.890 -9.678 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.737 -9.006 -8.947 1.00 0.00 H new ATOM 506 N ILE A 36 -0.518 -6.177 -8.485 1.00 0.00 N ATOM 507 CA ILE A 36 0.886 -6.006 -8.133 1.00 0.00 C ATOM 508 C ILE A 36 1.544 -7.347 -7.826 1.00 0.00 C ATOM 509 O ILE A 36 0.883 -8.386 -7.813 1.00 0.00 O ATOM 510 CB ILE A 36 1.052 -5.075 -6.917 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.299 -5.638 -5.710 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.558 -3.675 -7.250 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.335 -4.732 -4.499 1.00 0.00 C ATOM 0 H ILE A 36 -1.154 -6.192 -7.688 1.00 0.00 H new ATOM 0 HA ILE A 36 1.375 -5.554 -8.996 1.00 0.00 H new ATOM 0 HB ILE A 36 2.111 -5.015 -6.666 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.739 -5.815 -5.990 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.727 -6.604 -5.444 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.682 -3.029 -6.381 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.134 -3.275 -8.084 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.496 -3.717 -7.524 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.219 -5.195 -3.682 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.369 -4.574 -4.193 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.120 -3.773 -4.748 1.00 0.00 H new ATOM 525 N ASP A 37 2.849 -7.316 -7.577 1.00 0.00 N ATOM 526 CA ASP A 37 3.596 -8.529 -7.267 1.00 0.00 C ATOM 527 C ASP A 37 2.863 -9.368 -6.225 1.00 0.00 C ATOM 528 O ASP A 37 2.774 -10.591 -6.347 1.00 0.00 O ATOM 529 CB ASP A 37 4.996 -8.176 -6.761 1.00 0.00 C ATOM 530 CG ASP A 37 5.994 -9.293 -6.991 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.093 -10.189 -6.125 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.676 -9.274 -8.037 1.00 0.00 O ATOM 0 H ASP A 37 3.411 -6.465 -7.584 1.00 0.00 H new ATOM 0 HA ASP A 37 3.685 -9.115 -8.182 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.344 -7.273 -7.263 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.948 -7.950 -5.696 1.00 0.00 H new ATOM 537 N CYS A 38 2.338 -8.705 -5.200 1.00 0.00 N ATOM 538 CA CYS A 38 1.614 -9.388 -4.136 1.00 0.00 C ATOM 539 C CYS A 38 0.359 -10.066 -4.681 1.00 0.00 C ATOM 540 O CYS A 38 -0.097 -11.075 -4.144 1.00 0.00 O ATOM 541 CB CYS A 38 1.234 -8.399 -3.032 1.00 0.00 C ATOM 542 SG CYS A 38 -0.372 -7.578 -3.290 1.00 0.00 S ATOM 0 H CYS A 38 2.401 -7.694 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 38 2.268 -10.154 -3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.211 -8.926 -2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.011 -7.638 -2.957 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.555 -6.683 -2.365 1.00 0.00 H new ATOM 547 N GLY A 39 -0.193 -9.504 -5.751 1.00 0.00 N ATOM 548 CA GLY A 39 -1.389 -10.066 -6.351 1.00 0.00 C ATOM 549 C GLY A 39 -2.607 -9.188 -6.149 1.00 0.00 C ATOM 550 O GLY A 39 -3.333 -8.892 -7.100 1.00 0.00 O ATOM 0 H GLY A 39 0.167 -8.669 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.222 -10.211 -7.418 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.579 -11.050 -5.922 1.00 0.00 H new ATOM 554 N HIS A 40 -2.835 -8.769 -4.908 1.00 0.00 N ATOM 555 CA HIS A 40 -3.975 -7.919 -4.585 1.00 0.00 C ATOM 556 C HIS A 40 -4.209 -6.884 -5.681 1.00 0.00 C ATOM 557 O HIS A 40 -3.265 -6.403 -6.305 1.00 0.00 O ATOM 558 CB HIS A 40 -3.752 -7.219 -3.244 1.00 0.00 C ATOM 559 CG HIS A 40 -3.662 -8.162 -2.084 1.00 0.00 C ATOM 560 ND1 HIS A 40 -2.990 -7.859 -0.919 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.165 -9.407 -1.913 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.082 -8.877 -0.082 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.791 -9.829 -0.661 1.00 0.00 N ATOM 0 H HIS A 40 -2.245 -9.004 -4.110 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.860 -8.551 -4.513 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.834 -6.633 -3.297 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.568 -6.518 -3.069 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.498 -6.985 -0.732 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.751 -9.965 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.651 -8.923 0.907 1.00 0.00 H new ATOM 571 N ASN A 41 -5.474 -6.546 -5.908 1.00 0.00 N ATOM 572 CA ASN A 41 -5.832 -5.568 -6.930 1.00 0.00 C ATOM 573 C ASN A 41 -6.357 -4.285 -6.294 1.00 0.00 C ATOM 574 O ASN A 41 -7.221 -4.322 -5.417 1.00 0.00 O ATOM 575 CB ASN A 41 -6.885 -6.150 -7.876 1.00 0.00 C ATOM 576 CG ASN A 41 -6.340 -7.288 -8.716 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.072 -7.123 -9.906 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.175 -8.452 -8.099 1.00 0.00 N ATOM 0 H ASN A 41 -6.268 -6.934 -5.399 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.934 -5.329 -7.500 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.735 -6.506 -7.294 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.255 -5.362 -8.532 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.813 -9.255 -8.613 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.410 -8.543 -7.111 1.00 0.00 H new ATOM 585 N PHE A 42 -5.830 -3.150 -6.742 1.00 0.00 N ATOM 586 CA PHE A 42 -6.246 -1.854 -6.217 1.00 0.00 C ATOM 587 C PHE A 42 -6.725 -0.940 -7.341 1.00 0.00 C ATOM 588 O PHE A 42 -6.649 -1.293 -8.518 1.00 0.00 O ATOM 589 CB PHE A 42 -5.090 -1.192 -5.464 1.00 0.00 C ATOM 590 CG PHE A 42 -4.639 -1.965 -4.258 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.424 -2.017 -3.118 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.429 -2.640 -4.265 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.012 -2.728 -2.006 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.012 -3.353 -3.157 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.804 -3.396 -2.026 1.00 0.00 C ATOM 0 H PHE A 42 -5.114 -3.101 -7.467 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.075 -2.017 -5.528 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.247 -1.070 -6.144 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.395 -0.193 -5.152 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.370 -1.496 -3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.805 -2.609 -5.146 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.634 -2.761 -1.124 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.067 -3.876 -3.175 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.479 -3.951 -1.159 1.00 0.00 H new ATOM 605 N CYS A 43 -7.221 0.235 -6.969 1.00 0.00 N ATOM 606 CA CYS A 43 -7.715 1.200 -7.943 1.00 0.00 C ATOM 607 C CYS A 43 -6.710 2.331 -8.147 1.00 0.00 C ATOM 608 O CYS A 43 -6.111 2.824 -7.190 1.00 0.00 O ATOM 609 CB CYS A 43 -9.058 1.774 -7.488 1.00 0.00 C ATOM 610 SG CYS A 43 -8.919 3.277 -6.469 1.00 0.00 S ATOM 0 H CYS A 43 -7.291 0.542 -5.999 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.851 0.682 -8.892 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.661 1.999 -8.368 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.593 1.012 -6.921 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.864 3.285 -5.576 1.00 0.00 H new ATOM 615 N LEU A 44 -6.530 2.737 -9.399 1.00 0.00 N ATOM 616 CA LEU A 44 -5.598 3.809 -9.729 1.00 0.00 C ATOM 617 C LEU A 44 -5.762 4.986 -8.773 1.00 0.00 C ATOM 618 O LEU A 44 -4.797 5.435 -8.153 1.00 0.00 O ATOM 619 CB LEU A 44 -5.815 4.274 -11.170 1.00 0.00 C ATOM 620 CG LEU A 44 -4.851 5.345 -11.682 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.446 4.779 -11.815 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.332 5.903 -13.014 1.00 0.00 C ATOM 0 H LEU A 44 -7.017 2.340 -10.202 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.585 3.421 -9.628 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.743 3.406 -11.825 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.832 4.657 -11.258 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.825 6.159 -10.958 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.774 5.555 -12.181 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.101 4.429 -10.842 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.454 3.946 -12.518 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.634 6.664 -13.363 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.388 5.098 -13.747 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.319 6.347 -12.887 1.00 0.00 H new ATOM 634 N LYS A 45 -6.989 5.481 -8.656 1.00 0.00 N ATOM 635 CA LYS A 45 -7.282 6.604 -7.773 1.00 0.00 C ATOM 636 C LYS A 45 -6.619 6.413 -6.413 1.00 0.00 C ATOM 637 O LYS A 45 -6.291 7.383 -5.729 1.00 0.00 O ATOM 638 CB LYS A 45 -8.794 6.762 -7.598 1.00 0.00 C ATOM 639 CG LYS A 45 -9.541 6.949 -8.907 1.00 0.00 C ATOM 640 CD LYS A 45 -9.321 8.339 -9.481 1.00 0.00 C ATOM 641 CE LYS A 45 -10.233 8.602 -10.669 1.00 0.00 C ATOM 642 NZ LYS A 45 -9.842 9.836 -11.405 1.00 0.00 N ATOM 0 H LYS A 45 -7.798 5.122 -9.162 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.880 7.508 -8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.186 5.882 -7.088 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.989 7.618 -6.952 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.209 6.201 -9.627 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.606 6.785 -8.746 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.504 9.086 -8.708 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.281 8.446 -9.789 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.201 7.749 -11.347 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.262 8.696 -10.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.487 9.981 -12.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.896 10.654 -10.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.869 9.736 -11.757 1.00 0.00 H new ATOM 656 N CYS A 46 -6.422 5.157 -6.026 1.00 0.00 N ATOM 657 CA CYS A 46 -5.798 4.838 -4.748 1.00 0.00 C ATOM 658 C CYS A 46 -4.293 4.647 -4.911 1.00 0.00 C ATOM 659 O CYS A 46 -3.499 5.468 -4.451 1.00 0.00 O ATOM 660 CB CYS A 46 -6.422 3.575 -4.153 1.00 0.00 C ATOM 661 SG CYS A 46 -7.830 3.894 -3.042 1.00 0.00 S ATOM 0 H CYS A 46 -6.686 4.343 -6.580 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.969 5.674 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.753 2.929 -4.966 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.656 3.028 -3.603 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.938 3.578 -3.644 1.00 0.00 H new ATOM 666 N ILE A 47 -3.908 3.558 -5.569 1.00 0.00 N ATOM 667 CA ILE A 47 -2.499 3.260 -5.794 1.00 0.00 C ATOM 668 C ILE A 47 -1.704 4.533 -6.061 1.00 0.00 C ATOM 669 O ILE A 47 -0.534 4.637 -5.691 1.00 0.00 O ATOM 670 CB ILE A 47 -2.311 2.292 -6.978 1.00 0.00 C ATOM 671 CG1 ILE A 47 -2.933 0.932 -6.657 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.833 2.140 -7.307 1.00 0.00 C ATOM 673 CD1 ILE A 47 -2.927 -0.027 -7.827 1.00 0.00 C ATOM 0 H ILE A 47 -4.552 2.868 -5.955 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.127 2.786 -4.885 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.818 2.705 -7.850 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.391 0.481 -5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.960 1.081 -6.325 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.716 1.453 -8.145 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.418 3.112 -7.573 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.306 1.746 -6.438 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.383 -0.970 -7.527 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.493 0.403 -8.653 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.900 -0.206 -8.146 1.00 0.00 H new ATOM 685 N THR A 48 -2.346 5.502 -6.706 1.00 0.00 N ATOM 686 CA THR A 48 -1.700 6.769 -7.022 1.00 0.00 C ATOM 687 C THR A 48 -1.717 7.710 -5.823 1.00 0.00 C ATOM 688 O THR A 48 -0.706 8.331 -5.496 1.00 0.00 O ATOM 689 CB THR A 48 -2.381 7.465 -8.216 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.384 6.595 -9.353 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.668 8.763 -8.564 1.00 0.00 C ATOM 0 H THR A 48 -3.314 5.433 -7.020 1.00 0.00 H new ATOM 0 HA THR A 48 -0.667 6.539 -7.285 1.00 0.00 H new ATOM 0 HB THR A 48 -3.408 7.698 -7.936 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.137 5.971 -9.286 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.167 9.237 -9.410 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.694 9.434 -7.705 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.632 8.550 -8.827 1.00 0.00 H new ATOM 699 N GLN A 49 -2.871 7.808 -5.170 1.00 0.00 N ATOM 700 CA GLN A 49 -3.018 8.674 -4.006 1.00 0.00 C ATOM 701 C GLN A 49 -2.031 8.285 -2.911 1.00 0.00 C ATOM 702 O GLN A 49 -1.294 9.128 -2.398 1.00 0.00 O ATOM 703 CB GLN A 49 -4.449 8.603 -3.470 1.00 0.00 C ATOM 704 CG GLN A 49 -5.434 9.460 -4.248 1.00 0.00 C ATOM 705 CD GLN A 49 -5.335 10.931 -3.895 1.00 0.00 C ATOM 706 OE1 GLN A 49 -4.497 11.655 -4.434 1.00 0.00 O ATOM 707 NE2 GLN A 49 -6.192 11.381 -2.986 1.00 0.00 N ATOM 0 H GLN A 49 -3.717 7.299 -5.427 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.804 9.697 -4.315 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.785 7.566 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.453 8.917 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.255 9.334 -5.316 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.448 9.111 -4.051 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.870 10.745 -2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.173 12.362 -2.709 1.00 0.00 H new ATOM 716 N ILE A 50 -2.024 7.005 -2.556 1.00 0.00 N ATOM 717 CA ILE A 50 -1.127 6.505 -1.521 1.00 0.00 C ATOM 718 C ILE A 50 0.267 7.107 -1.664 1.00 0.00 C ATOM 719 O ILE A 50 0.870 7.542 -0.684 1.00 0.00 O ATOM 720 CB ILE A 50 -1.017 4.969 -1.564 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.395 4.333 -1.375 1.00 0.00 C ATOM 722 CG2 ILE A 50 -0.049 4.477 -0.499 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.502 2.939 -1.954 1.00 0.00 C ATOM 0 H ILE A 50 -2.629 6.295 -2.969 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.553 6.804 -0.563 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.632 4.674 -2.540 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.625 4.294 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.147 4.970 -1.841 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.018 3.390 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.936 4.908 -0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.406 4.780 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.506 2.550 -1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.304 2.974 -3.025 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.774 2.288 -1.471 1.00 0.00 H new ATOM 840 N LYS A 59 4.665 0.087 -0.679 1.00 0.00 N ATOM 841 CA LYS A 59 4.288 -1.248 -0.229 1.00 0.00 C ATOM 842 C LYS A 59 2.774 -1.430 -0.277 1.00 0.00 C ATOM 843 O LYS A 59 2.023 -0.457 -0.347 1.00 0.00 O ATOM 844 CB LYS A 59 4.797 -1.492 1.193 1.00 0.00 C ATOM 845 CG LYS A 59 4.137 -0.606 2.236 1.00 0.00 C ATOM 846 CD LYS A 59 2.891 -1.257 2.813 1.00 0.00 C ATOM 847 CE LYS A 59 2.002 -0.238 3.508 1.00 0.00 C ATOM 848 NZ LYS A 59 2.476 0.062 4.888 1.00 0.00 N ATOM 0 HA LYS A 59 4.745 -1.974 -0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.628 -2.536 1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.874 -1.327 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.845 -0.398 3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.874 0.352 1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.332 -1.746 2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.180 -2.033 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.979 0.682 2.924 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.980 -0.615 3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.669 0.046 5.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.172 -0.654 5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.919 1.003 4.906 1.00 0.00 H new ATOM 862 N CYS A 60 2.332 -2.683 -0.237 1.00 0.00 N ATOM 863 CA CYS A 60 0.908 -2.993 -0.275 1.00 0.00 C ATOM 864 C CYS A 60 0.264 -2.757 1.088 1.00 0.00 C ATOM 865 O CYS A 60 0.733 -3.242 2.117 1.00 0.00 O ATOM 866 CB CYS A 60 0.693 -4.445 -0.708 1.00 0.00 C ATOM 867 SG CYS A 60 -1.057 -4.944 -0.792 1.00 0.00 S ATOM 0 H CYS A 60 2.940 -3.500 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 60 0.436 -2.330 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.149 -4.592 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.214 -5.102 -0.011 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.711 -4.108 -1.543 1.00 0.00 H new ATOM 872 N PRO A 61 -0.838 -1.992 1.096 1.00 0.00 N ATOM 873 CA PRO A 61 -1.572 -1.674 2.325 1.00 0.00 C ATOM 874 C PRO A 61 -2.291 -2.889 2.902 1.00 0.00 C ATOM 875 O PRO A 61 -2.640 -2.913 4.083 1.00 0.00 O ATOM 876 CB PRO A 61 -2.584 -0.619 1.871 1.00 0.00 C ATOM 877 CG PRO A 61 -2.777 -0.880 0.417 1.00 0.00 C ATOM 878 CD PRO A 61 -1.454 -1.380 -0.093 1.00 0.00 C ATOM 0 HA PRO A 61 -0.908 -1.333 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.523 -0.710 2.418 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.210 0.390 2.046 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.562 -1.618 0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.079 0.028 -0.106 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.581 -2.105 -0.897 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -0.843 -0.568 -0.489 1.00 0.00 H new ATOM 886 N LEU A 62 -2.509 -3.895 2.063 1.00 0.00 N ATOM 887 CA LEU A 62 -3.186 -5.114 2.490 1.00 0.00 C ATOM 888 C LEU A 62 -2.202 -6.090 3.127 1.00 0.00 C ATOM 889 O LEU A 62 -2.430 -6.587 4.230 1.00 0.00 O ATOM 890 CB LEU A 62 -3.882 -5.778 1.300 1.00 0.00 C ATOM 891 CG LEU A 62 -5.282 -5.261 0.968 1.00 0.00 C ATOM 892 CD1 LEU A 62 -5.776 -5.860 -0.340 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.249 -5.577 2.099 1.00 0.00 C ATOM 0 H LEU A 62 -2.227 -3.891 1.083 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.933 -4.842 3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.252 -5.652 0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.948 -6.848 1.494 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.230 -4.178 0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.774 -5.481 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.097 -5.583 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.812 -6.946 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.240 -5.202 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.296 -6.656 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.904 -5.100 3.016 1.00 0.00 H new ATOM 905 N CYS A 63 -1.105 -6.358 2.426 1.00 0.00 N ATOM 906 CA CYS A 63 -0.084 -7.272 2.922 1.00 0.00 C ATOM 907 C CYS A 63 1.281 -6.591 2.966 1.00 0.00 C ATOM 908 O CYS A 63 1.783 -6.115 1.947 1.00 0.00 O ATOM 909 CB CYS A 63 -0.015 -8.521 2.041 1.00 0.00 C ATOM 910 SG CYS A 63 0.480 -8.189 0.320 1.00 0.00 S ATOM 0 H CYS A 63 -0.901 -5.954 1.512 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.357 -7.566 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.691 -9.225 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -0.991 -9.007 2.040 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.048 -7.069 -0.075 1.00 0.00 H new ATOM 915 N LYS A 64 1.878 -6.549 4.152 1.00 0.00 N ATOM 916 CA LYS A 64 3.185 -5.929 4.330 1.00 0.00 C ATOM 917 C LYS A 64 4.298 -6.864 3.870 1.00 0.00 C ATOM 918 O LYS A 64 5.038 -7.415 4.686 1.00 0.00 O ATOM 919 CB LYS A 64 3.397 -5.550 5.798 1.00 0.00 C ATOM 920 CG LYS A 64 2.358 -4.579 6.331 1.00 0.00 C ATOM 921 CD LYS A 64 2.794 -3.135 6.141 1.00 0.00 C ATOM 922 CE LYS A 64 3.665 -2.660 7.294 1.00 0.00 C ATOM 923 NZ LYS A 64 2.855 -2.302 8.491 1.00 0.00 N ATOM 0 H LYS A 64 1.477 -6.938 5.005 1.00 0.00 H new ATOM 0 HA LYS A 64 3.217 -5.027 3.720 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.381 -6.456 6.404 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.387 -5.108 5.911 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.409 -4.744 5.820 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.188 -4.772 7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.344 -3.040 5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.915 -2.496 6.060 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.376 -3.443 7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.247 -1.794 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.486 -1.983 9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.193 -1.538 8.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 2.319 -3.135 8.809 1.00 0.00 H new