USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=13 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 124:sc= -3.47 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.0154 K(o=-4.2,f=-6.3) USER MOD Set 1.3: A 60 CYS SG : rot 53:sc= 0.287! USER MOD Set 1.4: A 63 CYS SG : rot -37:sc= -0.999 USER MOD Set 2.1: A 35 THR OG1 : rot 9:sc= 0.938 USER MOD Set 2.2: A 41 ASN : amide:sc= 0.93 K(o=1.9,f=-1.1) USER MOD Set 3.1: A 23 CYS SG : rot 166:sc= -1.15 USER MOD Set 3.2: A 26 CYS SG : rot -51:sc= 0.609 USER MOD Set 3.3: A 43 CYS SG : rot -147:sc= -0.953 USER MOD Set 3.4: A 46 CYS SG : rot 104:sc= -3.34 USER MOD Single : A 31 GLN : amide:sc= -2.63 K(o=-2.6,f=-7.2!) USER MOD Single : A 32 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.019) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ -136:sc= -0.54 (180deg=-2.57!) USER MOD Single : A 64 LYS NZ :NH3+ -174:sc= 0.331 (180deg=0.318) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.480 -6.646 -8.557 1.00 0.00 N ATOM 267 CA VAL A 21 -14.558 -6.421 -7.450 1.00 0.00 C ATOM 268 C VAL A 21 -14.495 -4.943 -7.078 1.00 0.00 C ATOM 269 O VAL A 21 -14.561 -4.072 -7.946 1.00 0.00 O ATOM 270 CB VAL A 21 -13.139 -6.913 -7.792 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.524 -6.053 -8.885 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.263 -6.917 -6.549 1.00 0.00 C ATOM 0 HA VAL A 21 -14.938 -6.991 -6.602 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.208 -7.935 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.522 -6.416 -9.113 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.142 -6.107 -9.781 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.467 -5.019 -8.545 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.264 -7.267 -6.809 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.200 -5.906 -6.145 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.697 -7.580 -5.800 1.00 0.00 H new ATOM 282 N ILE A 22 -14.368 -4.669 -5.785 1.00 0.00 N ATOM 283 CA ILE A 22 -14.295 -3.297 -5.299 1.00 0.00 C ATOM 284 C ILE A 22 -12.999 -3.054 -4.531 1.00 0.00 C ATOM 285 O ILE A 22 -12.396 -3.986 -3.998 1.00 0.00 O ATOM 286 CB ILE A 22 -15.489 -2.958 -4.388 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.758 -3.647 -4.896 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.690 -1.452 -4.316 1.00 0.00 C ATOM 289 CD1 ILE A 22 -17.928 -3.536 -3.944 1.00 0.00 C ATOM 0 H ILE A 22 -14.313 -5.379 -5.055 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.322 -2.650 -6.176 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.276 -3.325 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.038 -3.213 -5.856 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.543 -4.701 -5.074 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.538 -1.229 -3.668 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.792 -0.984 -3.913 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.885 -1.063 -5.315 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.792 -4.047 -4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.667 -3.996 -2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.169 -2.485 -3.785 1.00 0.00 H new ATOM 301 N CYS A 23 -12.577 -1.795 -4.478 1.00 0.00 N ATOM 302 CA CYS A 23 -11.354 -1.427 -3.775 1.00 0.00 C ATOM 303 C CYS A 23 -11.572 -1.435 -2.264 1.00 0.00 C ATOM 304 O CYS A 23 -12.393 -0.691 -1.727 1.00 0.00 O ATOM 305 CB CYS A 23 -10.878 -0.045 -4.225 1.00 0.00 C ATOM 306 SG CYS A 23 -9.294 0.472 -3.490 1.00 0.00 S ATOM 0 H CYS A 23 -13.064 -1.012 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.589 -2.164 -4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.781 -0.042 -5.311 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.641 0.691 -3.971 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.824 1.491 -4.146 1.00 0.00 H new ATOM 311 N PRO A 24 -10.820 -2.295 -1.563 1.00 0.00 N ATOM 312 CA PRO A 24 -10.911 -2.421 -0.105 1.00 0.00 C ATOM 313 C PRO A 24 -10.359 -1.197 0.618 1.00 0.00 C ATOM 314 O PRO A 24 -10.309 -1.161 1.848 1.00 0.00 O ATOM 315 CB PRO A 24 -10.056 -3.653 0.200 1.00 0.00 C ATOM 316 CG PRO A 24 -9.090 -3.732 -0.931 1.00 0.00 C ATOM 317 CD PRO A 24 -9.821 -3.212 -2.138 1.00 0.00 C ATOM 0 HA PRO A 24 -11.944 -2.509 0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.540 -3.551 1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.667 -4.553 0.263 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.201 -3.136 -0.727 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.757 -4.758 -1.089 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.149 -2.696 -2.823 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.292 -4.018 -2.701 1.00 0.00 H new ATOM 325 N ILE A 25 -9.947 -0.196 -0.153 1.00 0.00 N ATOM 326 CA ILE A 25 -9.400 1.030 0.415 1.00 0.00 C ATOM 327 C ILE A 25 -10.460 2.125 0.483 1.00 0.00 C ATOM 328 O ILE A 25 -10.733 2.674 1.550 1.00 0.00 O ATOM 329 CB ILE A 25 -8.200 1.543 -0.403 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.137 0.450 -0.529 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.612 2.789 0.244 1.00 0.00 C ATOM 332 CD1 ILE A 25 -6.140 0.702 -1.639 1.00 0.00 C ATOM 0 H ILE A 25 -9.982 -0.210 -1.172 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.065 0.788 1.424 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.546 1.805 -1.403 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.602 0.364 0.417 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.630 -0.506 -0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.765 3.140 -0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.372 3.569 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.278 2.551 1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.416 -0.113 -1.670 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.664 0.758 -2.593 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.620 1.642 -1.455 1.00 0.00 H new ATOM 344 N CYS A 26 -11.055 2.436 -0.664 1.00 0.00 N ATOM 345 CA CYS A 26 -12.087 3.463 -0.736 1.00 0.00 C ATOM 346 C CYS A 26 -13.470 2.836 -0.885 1.00 0.00 C ATOM 347 O CYS A 26 -14.489 3.504 -0.706 1.00 0.00 O ATOM 348 CB CYS A 26 -11.814 4.408 -1.908 1.00 0.00 C ATOM 349 SG CYS A 26 -11.567 3.562 -3.503 1.00 0.00 S ATOM 0 H CYS A 26 -10.840 1.991 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.064 4.031 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.649 5.103 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.928 5.002 -1.683 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.680 2.622 -3.363 1.00 0.00 H new ATOM 354 N LEU A 27 -13.498 1.549 -1.213 1.00 0.00 N ATOM 355 CA LEU A 27 -14.756 0.831 -1.386 1.00 0.00 C ATOM 356 C LEU A 27 -15.496 1.320 -2.626 1.00 0.00 C ATOM 357 O LEU A 27 -16.724 1.413 -2.632 1.00 0.00 O ATOM 358 CB LEU A 27 -15.639 1.004 -0.149 1.00 0.00 C ATOM 359 CG LEU A 27 -14.940 0.845 1.202 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.864 1.268 2.334 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.477 -0.591 1.398 1.00 0.00 C ATOM 0 H LEU A 27 -12.664 0.981 -1.364 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.527 -0.227 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.093 1.994 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.451 0.279 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.063 1.493 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.350 1.148 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.146 2.313 2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.760 0.647 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.982 -0.685 2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.338 -1.259 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.779 -0.860 0.605 1.00 0.00 H new ATOM 373 N ASP A 28 -14.743 1.630 -3.675 1.00 0.00 N ATOM 374 CA ASP A 28 -15.328 2.106 -4.923 1.00 0.00 C ATOM 375 C ASP A 28 -15.110 1.097 -6.046 1.00 0.00 C ATOM 376 O ASP A 28 -14.053 0.471 -6.135 1.00 0.00 O ATOM 377 CB ASP A 28 -14.724 3.457 -5.311 1.00 0.00 C ATOM 378 CG ASP A 28 -15.265 3.976 -6.629 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.437 4.406 -6.662 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.515 3.952 -7.627 1.00 0.00 O ATOM 0 H ASP A 28 -13.725 1.560 -3.686 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.401 2.226 -4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.931 4.183 -4.525 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.640 3.361 -5.379 1.00 0.00 H new ATOM 385 N ILE A 29 -16.117 0.942 -6.899 1.00 0.00 N ATOM 386 CA ILE A 29 -16.036 0.008 -8.015 1.00 0.00 C ATOM 387 C ILE A 29 -14.689 0.113 -8.722 1.00 0.00 C ATOM 388 O ILE A 29 -14.385 1.125 -9.356 1.00 0.00 O ATOM 389 CB ILE A 29 -17.161 0.254 -9.038 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.529 0.113 -8.368 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.035 -0.712 -10.206 1.00 0.00 C ATOM 392 CD1 ILE A 29 -18.790 -1.270 -7.813 1.00 0.00 C ATOM 0 H ILE A 29 -16.999 1.451 -6.838 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.148 -0.993 -7.598 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.068 1.270 -9.421 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.606 0.840 -7.560 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.306 0.358 -9.092 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -17.837 -0.526 -10.920 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.072 -0.567 -10.696 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.106 -1.736 -9.840 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -19.778 -1.297 -7.353 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -18.746 -2.000 -8.621 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.035 -1.510 -7.065 1.00 0.00 H new ATOM 404 N LEU A 30 -13.885 -0.938 -8.611 1.00 0.00 N ATOM 405 CA LEU A 30 -12.570 -0.966 -9.242 1.00 0.00 C ATOM 406 C LEU A 30 -12.693 -0.900 -10.761 1.00 0.00 C ATOM 407 O LEU A 30 -12.768 -1.929 -11.432 1.00 0.00 O ATOM 408 CB LEU A 30 -11.814 -2.232 -8.835 1.00 0.00 C ATOM 409 CG LEU A 30 -10.974 -2.132 -7.561 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.895 -3.482 -6.866 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.580 -1.612 -7.881 1.00 0.00 C ATOM 0 H LEU A 30 -14.120 -1.783 -8.090 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.013 -0.093 -8.903 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.537 -3.038 -8.707 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.158 -2.520 -9.657 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.457 -1.427 -6.885 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.293 -3.391 -5.962 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.899 -3.815 -6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.436 -4.210 -7.535 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.996 -1.547 -6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.089 -2.293 -8.576 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.655 -0.623 -8.333 1.00 0.00 H new ATOM 423 N GLN A 31 -12.712 0.316 -11.296 1.00 0.00 N ATOM 424 CA GLN A 31 -12.824 0.515 -12.736 1.00 0.00 C ATOM 425 C GLN A 31 -11.589 -0.015 -13.457 1.00 0.00 C ATOM 426 O GLN A 31 -11.690 -0.601 -14.535 1.00 0.00 O ATOM 427 CB GLN A 31 -13.016 1.999 -13.053 1.00 0.00 C ATOM 428 CG GLN A 31 -14.470 2.442 -13.037 1.00 0.00 C ATOM 429 CD GLN A 31 -15.004 2.641 -11.632 1.00 0.00 C ATOM 430 OE1 GLN A 31 -15.906 1.928 -11.192 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.449 3.615 -10.921 1.00 0.00 N ATOM 0 H GLN A 31 -12.651 1.178 -10.754 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.693 -0.040 -13.087 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.456 2.592 -12.329 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.591 2.210 -14.034 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.568 3.374 -13.594 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -15.078 1.698 -13.551 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.704 4.181 -11.326 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -14.768 3.797 -9.969 1.00 0.00 H new ATOM 440 N LYS A 32 -10.423 0.193 -12.855 1.00 0.00 N ATOM 441 CA LYS A 32 -9.168 -0.264 -13.438 1.00 0.00 C ATOM 442 C LYS A 32 -8.290 -0.933 -12.384 1.00 0.00 C ATOM 443 O LYS A 32 -7.480 -0.289 -11.717 1.00 0.00 O ATOM 444 CB LYS A 32 -8.417 0.910 -14.071 1.00 0.00 C ATOM 445 CG LYS A 32 -9.225 1.653 -15.120 1.00 0.00 C ATOM 446 CD LYS A 32 -8.836 3.120 -15.188 1.00 0.00 C ATOM 447 CE LYS A 32 -7.711 3.354 -16.185 1.00 0.00 C ATOM 448 NZ LYS A 32 -6.372 3.140 -15.570 1.00 0.00 N ATOM 0 H LYS A 32 -10.321 0.676 -11.962 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.402 -0.997 -14.210 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.125 1.609 -13.287 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.499 0.540 -14.527 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.071 1.189 -16.094 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.287 1.568 -14.890 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.704 3.715 -15.472 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.525 3.461 -14.201 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.832 2.681 -17.034 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.775 4.371 -16.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.771 3.970 -15.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.479 3.005 -14.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.930 2.296 -15.986 1.00 0.00 H new ATOM 462 N PRO A 33 -8.452 -2.256 -12.231 1.00 0.00 N ATOM 463 CA PRO A 33 -7.682 -3.040 -11.261 1.00 0.00 C ATOM 464 C PRO A 33 -6.214 -3.167 -11.653 1.00 0.00 C ATOM 465 O PRO A 33 -5.882 -3.254 -12.836 1.00 0.00 O ATOM 466 CB PRO A 33 -8.364 -4.411 -11.292 1.00 0.00 C ATOM 467 CG PRO A 33 -8.991 -4.491 -12.641 1.00 0.00 C ATOM 468 CD PRO A 33 -9.400 -3.087 -12.992 1.00 0.00 C ATOM 0 HA PRO A 33 -7.674 -2.574 -10.275 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.644 -5.215 -11.142 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.110 -4.500 -10.503 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.289 -4.888 -13.375 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.853 -5.158 -12.632 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.326 -2.903 -14.064 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.432 -2.885 -12.705 1.00 0.00 H new ATOM 476 N VAL A 34 -5.338 -3.176 -10.654 1.00 0.00 N ATOM 477 CA VAL A 34 -3.905 -3.294 -10.894 1.00 0.00 C ATOM 478 C VAL A 34 -3.294 -4.402 -10.044 1.00 0.00 C ATOM 479 O VAL A 34 -2.943 -4.188 -8.883 1.00 0.00 O ATOM 480 CB VAL A 34 -3.175 -1.971 -10.595 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.681 -2.117 -10.841 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.754 -0.842 -11.435 1.00 0.00 C ATOM 0 H VAL A 34 -5.596 -3.103 -9.670 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.780 -3.539 -11.949 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.323 -1.724 -9.544 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.183 -1.172 -10.624 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.280 -2.896 -10.193 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.509 -2.388 -11.883 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.227 0.085 -11.211 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.638 -1.079 -12.493 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.812 -0.722 -11.204 1.00 0.00 H new ATOM 492 N THR A 35 -3.168 -5.589 -10.629 1.00 0.00 N ATOM 493 CA THR A 35 -2.599 -6.732 -9.926 1.00 0.00 C ATOM 494 C THR A 35 -1.104 -6.547 -9.695 1.00 0.00 C ATOM 495 O THR A 35 -0.315 -6.553 -10.641 1.00 0.00 O ATOM 496 CB THR A 35 -2.830 -8.041 -10.704 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.229 -8.228 -10.944 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.278 -9.232 -9.934 1.00 0.00 C ATOM 0 H THR A 35 -3.453 -5.784 -11.589 1.00 0.00 H new ATOM 0 HA THR A 35 -3.106 -6.796 -8.963 1.00 0.00 H new ATOM 0 HB THR A 35 -2.305 -7.969 -11.657 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.716 -7.417 -10.689 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.452 -10.145 -10.503 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.207 -9.100 -9.779 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.778 -9.305 -8.968 1.00 0.00 H new ATOM 506 N ILE A 36 -0.720 -6.385 -8.434 1.00 0.00 N ATOM 507 CA ILE A 36 0.682 -6.201 -8.080 1.00 0.00 C ATOM 508 C ILE A 36 1.333 -7.528 -7.705 1.00 0.00 C ATOM 509 O ILE A 36 0.668 -8.562 -7.645 1.00 0.00 O ATOM 510 CB ILE A 36 0.842 -5.214 -6.908 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.079 -5.608 -5.752 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.547 -3.794 -7.368 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.095 -4.747 -4.520 1.00 0.00 C ATOM 0 H ILE A 36 -1.360 -6.377 -7.640 1.00 0.00 H new ATOM 0 HA ILE A 36 1.178 -5.791 -8.960 1.00 0.00 H new ATOM 0 HB ILE A 36 1.873 -5.254 -6.556 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.115 -5.545 -6.086 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.108 -6.649 -5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.664 -3.108 -6.529 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.240 -3.517 -8.162 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.475 -3.738 -7.743 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.590 -5.083 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.121 -4.828 -4.161 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.121 -3.708 -4.769 1.00 0.00 H new ATOM 525 N ASP A 37 2.637 -7.490 -7.452 1.00 0.00 N ATOM 526 CA ASP A 37 3.378 -8.689 -7.080 1.00 0.00 C ATOM 527 C ASP A 37 2.612 -9.500 -6.039 1.00 0.00 C ATOM 528 O ASP A 37 2.534 -10.726 -6.126 1.00 0.00 O ATOM 529 CB ASP A 37 4.758 -8.313 -6.537 1.00 0.00 C ATOM 530 CG ASP A 37 5.786 -9.404 -6.765 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.644 -10.156 -7.752 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.733 -9.505 -5.957 1.00 0.00 O ATOM 0 H ASP A 37 3.202 -6.642 -7.498 1.00 0.00 H new ATOM 0 HA ASP A 37 3.502 -9.302 -7.973 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.096 -7.394 -7.016 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.682 -8.107 -5.469 1.00 0.00 H new ATOM 537 N CYS A 38 2.049 -8.809 -5.054 1.00 0.00 N ATOM 538 CA CYS A 38 1.291 -9.464 -3.995 1.00 0.00 C ATOM 539 C CYS A 38 0.051 -10.152 -4.560 1.00 0.00 C ATOM 540 O CYS A 38 -0.402 -11.167 -4.034 1.00 0.00 O ATOM 541 CB CYS A 38 0.881 -8.446 -2.929 1.00 0.00 C ATOM 542 SG CYS A 38 -0.731 -7.656 -3.235 1.00 0.00 S ATOM 0 H CYS A 38 2.104 -7.794 -4.967 1.00 0.00 H new ATOM 0 HA CYS A 38 1.930 -10.221 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.851 -8.943 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.647 -7.673 -2.867 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.503 -7.832 -2.204 1.00 0.00 H new ATOM 547 N GLY A 39 -0.492 -9.591 -5.636 1.00 0.00 N ATOM 548 CA GLY A 39 -1.673 -10.164 -6.255 1.00 0.00 C ATOM 549 C GLY A 39 -2.901 -9.292 -6.077 1.00 0.00 C ATOM 550 O GLY A 39 -3.615 -9.010 -7.040 1.00 0.00 O ATOM 0 H GLY A 39 -0.135 -8.750 -6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.487 -10.311 -7.319 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.864 -11.147 -5.825 1.00 0.00 H new ATOM 554 N HIS A 40 -3.148 -8.866 -4.843 1.00 0.00 N ATOM 555 CA HIS A 40 -4.300 -8.022 -4.542 1.00 0.00 C ATOM 556 C HIS A 40 -4.432 -6.898 -5.566 1.00 0.00 C ATOM 557 O HIS A 40 -3.437 -6.314 -5.992 1.00 0.00 O ATOM 558 CB HIS A 40 -4.174 -7.435 -3.136 1.00 0.00 C ATOM 559 CG HIS A 40 -4.042 -8.472 -2.063 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.283 -8.287 -0.927 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.579 -9.710 -1.958 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.357 -9.367 -0.170 1.00 0.00 C ATOM 563 NE2 HIS A 40 -4.138 -10.245 -0.773 1.00 0.00 N ATOM 0 H HIS A 40 -2.567 -9.091 -4.035 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.196 -8.641 -4.590 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.306 -6.777 -3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.049 -6.819 -2.929 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.748 -7.447 -0.706 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.232 -10.188 -2.673 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.863 -9.508 0.780 1.00 0.00 H new ATOM 571 N ASN A 41 -5.667 -6.602 -5.956 1.00 0.00 N ATOM 572 CA ASN A 41 -5.929 -5.549 -6.930 1.00 0.00 C ATOM 573 C ASN A 41 -6.486 -4.303 -6.248 1.00 0.00 C ATOM 574 O ASN A 41 -7.398 -4.387 -5.426 1.00 0.00 O ATOM 575 CB ASN A 41 -6.912 -6.043 -7.994 1.00 0.00 C ATOM 576 CG ASN A 41 -6.283 -7.050 -8.938 1.00 0.00 C ATOM 577 OD1 ASN A 41 -5.955 -6.727 -10.079 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.113 -8.279 -8.464 1.00 0.00 N ATOM 0 H ASN A 41 -6.502 -7.076 -5.613 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.985 -5.289 -7.409 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.775 -6.496 -7.506 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.281 -5.192 -8.567 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.695 -9.000 -9.053 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.400 -8.502 -7.511 1.00 0.00 H new ATOM 585 N PHE A 42 -5.929 -3.147 -6.595 1.00 0.00 N ATOM 586 CA PHE A 42 -6.369 -1.883 -6.017 1.00 0.00 C ATOM 587 C PHE A 42 -6.826 -0.916 -7.106 1.00 0.00 C ATOM 588 O PHE A 42 -6.693 -1.197 -8.297 1.00 0.00 O ATOM 589 CB PHE A 42 -5.240 -1.251 -5.200 1.00 0.00 C ATOM 590 CG PHE A 42 -4.880 -2.033 -3.969 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.720 -2.040 -2.867 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.703 -2.761 -3.915 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.392 -2.759 -1.733 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.370 -3.482 -2.783 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.215 -3.480 -1.691 1.00 0.00 C ATOM 0 H PHE A 42 -5.172 -3.060 -7.273 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.214 -2.088 -5.360 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.356 -1.154 -5.831 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.534 -0.243 -4.907 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.641 -1.477 -2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.038 -2.766 -4.766 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.055 -2.757 -0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.450 -4.046 -2.753 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.956 -4.041 -0.806 1.00 0.00 H new ATOM 605 N CYS A 43 -7.367 0.224 -6.688 1.00 0.00 N ATOM 606 CA CYS A 43 -7.846 1.232 -7.625 1.00 0.00 C ATOM 607 C CYS A 43 -6.811 2.338 -7.810 1.00 0.00 C ATOM 608 O CYS A 43 -6.239 2.837 -6.839 1.00 0.00 O ATOM 609 CB CYS A 43 -9.165 1.830 -7.133 1.00 0.00 C ATOM 610 SG CYS A 43 -8.967 3.303 -6.079 1.00 0.00 S ATOM 0 H CYS A 43 -7.484 0.472 -5.706 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.011 0.748 -8.588 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.776 2.094 -7.996 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.711 1.069 -6.576 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.918 3.333 -5.193 1.00 0.00 H new ATOM 615 N LEU A 44 -6.575 2.717 -9.061 1.00 0.00 N ATOM 616 CA LEU A 44 -5.609 3.765 -9.373 1.00 0.00 C ATOM 617 C LEU A 44 -5.733 4.930 -8.396 1.00 0.00 C ATOM 618 O LEU A 44 -4.773 5.286 -7.712 1.00 0.00 O ATOM 619 CB LEU A 44 -5.812 4.262 -10.806 1.00 0.00 C ATOM 620 CG LEU A 44 -4.787 5.276 -11.316 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.439 4.606 -11.538 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.277 5.930 -12.600 1.00 0.00 C ATOM 0 H LEU A 44 -7.039 2.315 -9.876 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.609 3.342 -9.279 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.803 3.400 -11.473 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.803 4.710 -10.877 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.665 6.052 -10.560 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.722 5.342 -11.901 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.083 4.185 -10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.545 3.810 -12.275 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.535 6.649 -12.948 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.428 5.166 -13.363 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.219 6.444 -12.410 1.00 0.00 H new ATOM 634 N LYS A 45 -6.922 5.519 -8.334 1.00 0.00 N ATOM 635 CA LYS A 45 -7.175 6.641 -7.439 1.00 0.00 C ATOM 636 C LYS A 45 -6.500 6.422 -6.088 1.00 0.00 C ATOM 637 O LYS A 45 -6.074 7.374 -5.434 1.00 0.00 O ATOM 638 CB LYS A 45 -8.680 6.835 -7.243 1.00 0.00 C ATOM 639 CG LYS A 45 -9.441 7.038 -8.542 1.00 0.00 C ATOM 640 CD LYS A 45 -9.531 8.509 -8.911 1.00 0.00 C ATOM 641 CE LYS A 45 -10.048 8.697 -10.329 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.209 10.137 -10.675 1.00 0.00 N ATOM 0 H LYS A 45 -7.727 5.237 -8.894 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.756 7.538 -7.894 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.086 5.965 -6.726 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.846 7.696 -6.596 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.946 6.490 -9.344 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.445 6.624 -8.445 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.191 9.021 -8.211 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.548 8.970 -8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.358 8.230 -11.032 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.006 8.188 -10.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.563 10.222 -11.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.886 10.578 -10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.290 10.618 -10.597 1.00 0.00 H new ATOM 656 N CYS A 46 -6.406 5.162 -5.677 1.00 0.00 N ATOM 657 CA CYS A 46 -5.782 4.818 -4.405 1.00 0.00 C ATOM 658 C CYS A 46 -4.286 4.575 -4.581 1.00 0.00 C ATOM 659 O CYS A 46 -3.460 5.359 -4.112 1.00 0.00 O ATOM 660 CB CYS A 46 -6.445 3.575 -3.808 1.00 0.00 C ATOM 661 SG CYS A 46 -7.825 3.939 -2.676 1.00 0.00 S ATOM 0 H CYS A 46 -6.754 4.362 -6.206 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.918 5.657 -3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.811 2.946 -4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.692 2.997 -3.272 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.953 3.704 -3.278 1.00 0.00 H new ATOM 666 N ILE A 47 -3.945 3.485 -5.260 1.00 0.00 N ATOM 667 CA ILE A 47 -2.549 3.139 -5.499 1.00 0.00 C ATOM 668 C ILE A 47 -1.708 4.388 -5.745 1.00 0.00 C ATOM 669 O ILE A 47 -0.600 4.516 -5.225 1.00 0.00 O ATOM 670 CB ILE A 47 -2.402 2.190 -6.703 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.068 0.845 -6.403 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.934 1.995 -7.047 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.171 -0.060 -7.611 1.00 0.00 C ATOM 0 H ILE A 47 -4.616 2.826 -5.654 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.191 2.633 -4.602 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.900 2.637 -7.563 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.503 0.334 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.067 1.024 -6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.846 1.322 -7.900 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.488 2.958 -7.297 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.414 1.566 -6.191 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.653 -0.995 -7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.762 0.431 -8.384 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.173 -0.269 -7.995 1.00 0.00 H new ATOM 685 N THR A 48 -2.244 5.308 -6.541 1.00 0.00 N ATOM 686 CA THR A 48 -1.544 6.547 -6.856 1.00 0.00 C ATOM 687 C THR A 48 -1.504 7.478 -5.650 1.00 0.00 C ATOM 688 O THR A 48 -0.431 7.879 -5.200 1.00 0.00 O ATOM 689 CB THR A 48 -2.207 7.282 -8.036 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.102 6.494 -9.227 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.558 8.639 -8.261 1.00 0.00 C ATOM 0 H THR A 48 -3.161 5.218 -6.979 1.00 0.00 H new ATOM 0 HA THR A 48 -0.526 6.273 -7.134 1.00 0.00 H new ATOM 0 HB THR A 48 -3.259 7.435 -7.795 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.528 6.968 -9.972 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.043 9.140 -9.099 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.666 9.247 -7.363 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.499 8.504 -8.482 1.00 0.00 H new ATOM 699 N GLN A 49 -2.680 7.816 -5.130 1.00 0.00 N ATOM 700 CA GLN A 49 -2.778 8.700 -3.975 1.00 0.00 C ATOM 701 C GLN A 49 -1.788 8.289 -2.889 1.00 0.00 C ATOM 702 O GLN A 49 -1.039 9.119 -2.373 1.00 0.00 O ATOM 703 CB GLN A 49 -4.201 8.688 -3.416 1.00 0.00 C ATOM 704 CG GLN A 49 -4.353 9.468 -2.120 1.00 0.00 C ATOM 705 CD GLN A 49 -4.162 10.959 -2.311 1.00 0.00 C ATOM 706 OE1 GLN A 49 -3.196 11.542 -1.816 1.00 0.00 O ATOM 707 NE2 GLN A 49 -5.085 11.587 -3.031 1.00 0.00 N ATOM 0 H GLN A 49 -3.577 7.491 -5.490 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.532 9.711 -4.301 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.879 9.103 -4.162 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.507 7.656 -3.247 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.343 9.283 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.627 9.103 -1.393 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.869 11.065 -3.422 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.010 12.591 -3.192 1.00 0.00 H new ATOM 716 N ILE A 50 -1.792 7.005 -2.549 1.00 0.00 N ATOM 717 CA ILE A 50 -0.894 6.484 -1.525 1.00 0.00 C ATOM 718 C ILE A 50 0.538 6.950 -1.761 1.00 0.00 C ATOM 719 O ILE A 50 1.222 7.384 -0.835 1.00 0.00 O ATOM 720 CB ILE A 50 -0.921 4.945 -1.482 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.335 4.446 -1.177 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.065 4.427 -0.446 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.626 3.072 -1.739 1.00 0.00 C ATOM 0 H ILE A 50 -2.406 6.306 -2.967 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.247 6.872 -0.569 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.625 4.564 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.479 4.426 -0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.057 5.155 -1.582 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.034 3.338 -0.427 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.071 4.757 -0.704 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.203 4.814 0.537 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.646 2.783 -1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.514 3.091 -2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.928 2.350 -1.315 1.00 0.00 H new ATOM 840 N LYS A 59 4.158 -0.152 -0.114 1.00 0.00 N ATOM 841 CA LYS A 59 3.773 -1.456 0.411 1.00 0.00 C ATOM 842 C LYS A 59 2.257 -1.628 0.383 1.00 0.00 C ATOM 843 O LYS A 59 1.511 -0.693 0.674 1.00 0.00 O ATOM 844 CB LYS A 59 4.289 -1.626 1.842 1.00 0.00 C ATOM 845 CG LYS A 59 3.671 -0.652 2.831 1.00 0.00 C ATOM 846 CD LYS A 59 3.767 -1.170 4.256 1.00 0.00 C ATOM 847 CE LYS A 59 5.190 -1.084 4.786 1.00 0.00 C ATOM 848 NZ LYS A 59 6.047 -2.179 4.255 1.00 0.00 N ATOM 0 HA LYS A 59 4.220 -2.221 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.087 -2.645 2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.371 -1.498 1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.176 0.311 2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.625 -0.484 2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.103 -0.593 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.426 -2.205 4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.621 -0.121 4.513 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.175 -1.130 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.621 -2.575 5.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.446 -2.926 3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.673 -1.802 3.515 1.00 0.00 H new ATOM 862 N CYS A 60 1.809 -2.829 0.032 1.00 0.00 N ATOM 863 CA CYS A 60 0.383 -3.124 -0.033 1.00 0.00 C ATOM 864 C CYS A 60 -0.268 -2.968 1.338 1.00 0.00 C ATOM 865 O CYS A 60 0.272 -3.389 2.361 1.00 0.00 O ATOM 866 CB CYS A 60 0.158 -4.543 -0.558 1.00 0.00 C ATOM 867 SG CYS A 60 -1.583 -5.078 -0.532 1.00 0.00 S ATOM 0 H CYS A 60 2.413 -3.614 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.079 -2.413 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.530 -4.604 -1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.749 -5.238 0.039 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.317 -4.196 -1.143 1.00 0.00 H new ATOM 872 N PRO A 61 -1.457 -2.347 1.361 1.00 0.00 N ATOM 873 CA PRO A 61 -2.208 -2.121 2.600 1.00 0.00 C ATOM 874 C PRO A 61 -2.762 -3.416 3.186 1.00 0.00 C ATOM 875 O PRO A 61 -2.709 -3.634 4.397 1.00 0.00 O ATOM 876 CB PRO A 61 -3.350 -1.202 2.160 1.00 0.00 C ATOM 877 CG PRO A 61 -3.529 -1.487 0.708 1.00 0.00 C ATOM 878 CD PRO A 61 -2.160 -1.818 0.180 1.00 0.00 C ATOM 0 HA PRO A 61 -1.581 -1.699 3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.262 -1.409 2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.103 -0.154 2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.218 -2.318 0.555 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.949 -0.625 0.190 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.206 -2.554 -0.623 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.661 -0.937 -0.223 1.00 0.00 H new ATOM 886 N LEU A 62 -3.294 -4.271 2.320 1.00 0.00 N ATOM 887 CA LEU A 62 -3.858 -5.546 2.752 1.00 0.00 C ATOM 888 C LEU A 62 -2.776 -6.453 3.328 1.00 0.00 C ATOM 889 O LEU A 62 -2.932 -7.013 4.413 1.00 0.00 O ATOM 890 CB LEU A 62 -4.553 -6.242 1.580 1.00 0.00 C ATOM 891 CG LEU A 62 -5.774 -5.525 1.003 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.244 -6.213 -0.269 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.897 -5.473 2.029 1.00 0.00 C ATOM 0 H LEU A 62 -3.347 -4.105 1.315 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.591 -5.345 3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.825 -6.378 0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.860 -7.236 1.904 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.488 -4.503 0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.114 -5.689 -0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.443 -6.198 -1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.513 -7.246 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.758 -4.959 1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.182 -6.487 2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.557 -4.935 2.914 1.00 0.00 H new ATOM 905 N CYS A 63 -1.676 -6.593 2.594 1.00 0.00 N ATOM 906 CA CYS A 63 -0.566 -7.430 3.031 1.00 0.00 C ATOM 907 C CYS A 63 0.733 -6.630 3.080 1.00 0.00 C ATOM 908 O CYS A 63 1.163 -6.062 2.076 1.00 0.00 O ATOM 909 CB CYS A 63 -0.405 -8.629 2.095 1.00 0.00 C ATOM 910 SG CYS A 63 0.092 -8.186 0.399 1.00 0.00 S ATOM 0 H CYS A 63 -1.531 -6.137 1.693 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.788 -7.789 4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.338 -9.307 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.348 -9.175 2.055 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.497 -7.081 0.049 1.00 0.00 H new ATOM 915 N LYS A 64 1.353 -6.590 4.254 1.00 0.00 N ATOM 916 CA LYS A 64 2.603 -5.862 4.436 1.00 0.00 C ATOM 917 C LYS A 64 3.772 -6.628 3.825 1.00 0.00 C ATOM 918 O LYS A 64 4.504 -7.327 4.526 1.00 0.00 O ATOM 919 CB LYS A 64 2.862 -5.616 5.923 1.00 0.00 C ATOM 920 CG LYS A 64 2.084 -4.441 6.490 1.00 0.00 C ATOM 921 CD LYS A 64 0.611 -4.777 6.658 1.00 0.00 C ATOM 922 CE LYS A 64 -0.138 -3.659 7.367 1.00 0.00 C ATOM 923 NZ LYS A 64 -0.569 -2.593 6.420 1.00 0.00 N ATOM 0 H LYS A 64 1.010 -7.054 5.095 1.00 0.00 H new ATOM 0 HA LYS A 64 2.514 -4.903 3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.604 -6.516 6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.927 -5.442 6.074 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.505 -4.155 7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.189 -3.581 5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 64 0.163 -4.953 5.680 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.510 -5.702 7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.012 -4.071 7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.501 -3.225 8.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.985 -1.803 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.254 -2.253 5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.277 -2.978 5.763 1.00 0.00 H new