USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=11 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 35 THR OG1 : rot 180:sc= -0.0152 USER MOD Set 1.2: A 41 ASN : amide:sc= -0.464 K(o=-0.48,f=-3.5!) USER MOD Set 2.1: A 38 CYS SG : rot 173:sc= -5.96! USER MOD Set 2.2: A 40 HIS : no HD1:sc= -3.14 K(o=-9.4,f=-12!) USER MOD Set 2.3: A 60 CYS SG : rot 60:sc= 0.366 USER MOD Set 2.4: A 63 CYS SG : rot -33:sc= -0.682 USER MOD Set 3.1: A 31 GLN : amide:sc= 0.292 K(o=0.6,f=-0.082) USER MOD Set 3.2: A 32 LYS NZ :NH3+ 166:sc= 0.307 (180deg=0) USER MOD Set 4.1: A 23 CYS SG : rot 161:sc= -0.0667 USER MOD Set 4.2: A 26 CYS SG : rot -56:sc= -0.0749 USER MOD Set 4.3: A 43 CYS SG : rot -142:sc= -0.888 USER MOD Set 4.4: A 46 CYS SG : rot 106:sc= -3.66 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 80:sc= 0.569 USER MOD Single : A 49 GLN : amide:sc= -2.48! C(o=-2.5!,f=-2.1!) USER MOD Single : A 59 LYS NZ :NH3+ 138:sc= -0.288 (180deg=-2.75!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.903 -6.358 -8.823 1.00 0.00 N ATOM 267 CA VAL A 21 -14.737 -6.165 -7.970 1.00 0.00 C ATOM 268 C VAL A 21 -14.671 -4.734 -7.446 1.00 0.00 C ATOM 269 O VAL A 21 -14.756 -3.776 -8.215 1.00 0.00 O ATOM 270 CB VAL A 21 -13.431 -6.485 -8.722 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.230 -6.301 -7.808 1.00 0.00 C ATOM 272 CG2 VAL A 21 -13.473 -7.898 -9.283 1.00 0.00 C ATOM 0 HA VAL A 21 -14.842 -6.853 -7.131 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.332 -5.790 -9.556 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.317 -6.532 -8.356 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.193 -5.269 -7.459 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.318 -6.970 -6.952 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.543 -8.108 -9.811 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -13.595 -8.610 -8.467 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -14.311 -7.990 -9.974 1.00 0.00 H new ATOM 282 N ILE A 22 -14.518 -4.597 -6.133 1.00 0.00 N ATOM 283 CA ILE A 22 -14.439 -3.284 -5.507 1.00 0.00 C ATOM 284 C ILE A 22 -13.094 -3.085 -4.815 1.00 0.00 C ATOM 285 O ILE A 22 -12.444 -4.048 -4.410 1.00 0.00 O ATOM 286 CB ILE A 22 -15.567 -3.081 -4.479 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.917 -3.465 -5.088 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.590 -1.640 -3.993 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.031 -3.572 -4.070 1.00 0.00 C ATOM 0 H ILE A 22 -14.446 -5.380 -5.483 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.548 -2.548 -6.304 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.378 -3.729 -3.623 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.192 -2.724 -5.839 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.815 -4.419 -5.605 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.393 -1.514 -3.267 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.636 -1.399 -3.524 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.757 -0.973 -4.839 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.958 -3.847 -4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.778 -4.334 -3.333 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.161 -2.612 -3.570 1.00 0.00 H new ATOM 301 N CYS A 23 -12.684 -1.828 -4.682 1.00 0.00 N ATOM 302 CA CYS A 23 -11.418 -1.500 -4.038 1.00 0.00 C ATOM 303 C CYS A 23 -11.527 -1.637 -2.522 1.00 0.00 C ATOM 304 O CYS A 23 -12.343 -0.982 -1.872 1.00 0.00 O ATOM 305 CB CYS A 23 -10.989 -0.078 -4.403 1.00 0.00 C ATOM 306 SG CYS A 23 -9.298 0.347 -3.877 1.00 0.00 S ATOM 0 H CYS A 23 -13.211 -1.019 -5.012 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.665 -2.202 -4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.064 0.047 -5.483 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.686 0.628 -3.952 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.875 1.370 -4.559 1.00 0.00 H new ATOM 311 N PRO A 24 -10.686 -2.508 -1.945 1.00 0.00 N ATOM 312 CA PRO A 24 -10.668 -2.750 -0.499 1.00 0.00 C ATOM 313 C PRO A 24 -10.126 -1.558 0.282 1.00 0.00 C ATOM 314 O PRO A 24 -9.958 -1.627 1.500 1.00 0.00 O ATOM 315 CB PRO A 24 -9.734 -3.954 -0.354 1.00 0.00 C ATOM 316 CG PRO A 24 -8.848 -3.893 -1.550 1.00 0.00 C ATOM 317 CD PRO A 24 -9.688 -3.322 -2.658 1.00 0.00 C ATOM 0 HA PRO A 24 -11.669 -2.918 -0.101 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.157 -3.898 0.569 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.294 -4.888 -0.324 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.976 -3.267 -1.359 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.477 -4.884 -1.812 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.093 -2.719 -3.343 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.159 -4.107 -3.251 1.00 0.00 H new ATOM 325 N ILE A 25 -9.854 -0.467 -0.426 1.00 0.00 N ATOM 326 CA ILE A 25 -9.332 0.740 0.203 1.00 0.00 C ATOM 327 C ILE A 25 -10.406 1.819 0.296 1.00 0.00 C ATOM 328 O ILE A 25 -10.730 2.296 1.384 1.00 0.00 O ATOM 329 CB ILE A 25 -8.124 1.300 -0.570 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.995 0.268 -0.612 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.641 2.595 0.067 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.889 0.621 -1.582 1.00 0.00 C ATOM 0 H ILE A 25 -9.986 -0.394 -1.435 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.013 0.460 1.207 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.434 1.514 -1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.572 0.164 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.410 -0.702 -0.885 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.787 2.978 -0.491 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.445 3.331 0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.345 2.405 1.099 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.123 -0.155 -1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.299 0.696 -2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.447 1.576 -1.298 1.00 0.00 H new ATOM 344 N CYS A 26 -10.957 2.199 -0.852 1.00 0.00 N ATOM 345 CA CYS A 26 -11.995 3.220 -0.902 1.00 0.00 C ATOM 346 C CYS A 26 -13.381 2.584 -0.979 1.00 0.00 C ATOM 347 O CYS A 26 -14.387 3.222 -0.667 1.00 0.00 O ATOM 348 CB CYS A 26 -11.777 4.141 -2.104 1.00 0.00 C ATOM 349 SG CYS A 26 -11.602 3.264 -3.691 1.00 0.00 S ATOM 0 H CYS A 26 -10.701 1.814 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.935 3.808 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.616 4.833 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.883 4.740 -1.932 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.639 2.396 -3.603 1.00 0.00 H new ATOM 354 N LEU A 27 -13.424 1.324 -1.397 1.00 0.00 N ATOM 355 CA LEU A 27 -14.685 0.601 -1.515 1.00 0.00 C ATOM 356 C LEU A 27 -15.503 1.121 -2.693 1.00 0.00 C ATOM 357 O LEU A 27 -16.701 1.378 -2.564 1.00 0.00 O ATOM 358 CB LEU A 27 -15.493 0.728 -0.222 1.00 0.00 C ATOM 359 CG LEU A 27 -14.715 0.523 1.078 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.575 0.888 2.278 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.227 -0.914 1.186 1.00 0.00 C ATOM 0 H LEU A 27 -12.601 0.782 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.457 -0.450 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.948 1.718 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.307 0.004 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.846 1.181 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.005 0.736 3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.874 1.934 2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.463 0.257 2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.675 -1.042 2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.082 -1.590 1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.574 -1.141 0.343 1.00 0.00 H new ATOM 373 N ASP A 28 -14.850 1.272 -3.839 1.00 0.00 N ATOM 374 CA ASP A 28 -15.517 1.759 -5.041 1.00 0.00 C ATOM 375 C ASP A 28 -15.253 0.831 -6.223 1.00 0.00 C ATOM 376 O ASP A 28 -14.157 0.289 -6.366 1.00 0.00 O ATOM 377 CB ASP A 28 -15.046 3.176 -5.374 1.00 0.00 C ATOM 378 CG ASP A 28 -15.683 3.715 -6.639 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.826 3.317 -6.946 1.00 0.00 O ATOM 380 OD2 ASP A 28 -15.038 4.537 -7.324 1.00 0.00 O ATOM 0 H ASP A 28 -13.859 1.064 -3.962 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.590 1.777 -4.849 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.281 3.839 -4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.962 3.178 -5.487 1.00 0.00 H new ATOM 385 N ILE A 29 -16.265 0.653 -7.066 1.00 0.00 N ATOM 386 CA ILE A 29 -16.141 -0.209 -8.235 1.00 0.00 C ATOM 387 C ILE A 29 -14.773 -0.056 -8.889 1.00 0.00 C ATOM 388 O ILE A 29 -14.506 0.936 -9.570 1.00 0.00 O ATOM 389 CB ILE A 29 -17.234 0.095 -9.277 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.622 -0.124 -8.672 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.045 -0.774 -10.511 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.738 0.503 -9.478 1.00 0.00 C ATOM 0 H ILE A 29 -17.179 1.094 -6.961 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.260 -1.234 -7.885 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.150 1.140 -9.576 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.806 -1.195 -8.583 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.639 0.287 -7.663 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -17.825 -0.548 -11.238 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.069 -0.573 -10.952 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.106 -1.825 -10.229 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.693 0.308 -8.990 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.578 1.579 -9.545 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.748 0.074 -10.480 1.00 0.00 H new ATOM 404 N LEU A 30 -13.909 -1.043 -8.680 1.00 0.00 N ATOM 405 CA LEU A 30 -12.567 -1.019 -9.252 1.00 0.00 C ATOM 406 C LEU A 30 -12.624 -1.004 -10.776 1.00 0.00 C ATOM 407 O LEU A 30 -12.773 -2.048 -11.411 1.00 0.00 O ATOM 408 CB LEU A 30 -11.765 -2.230 -8.772 1.00 0.00 C ATOM 409 CG LEU A 30 -10.980 -2.044 -7.473 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.600 -3.392 -6.882 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.739 -1.197 -7.717 1.00 0.00 C ATOM 0 H LEU A 30 -14.113 -1.870 -8.119 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.073 -0.107 -8.917 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.452 -3.066 -8.641 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.065 -2.512 -9.559 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.616 -1.523 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.042 -3.240 -5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.503 -3.964 -6.670 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.982 -3.940 -7.593 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.192 -1.075 -6.782 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.100 -1.690 -8.449 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.035 -0.218 -8.095 1.00 0.00 H new ATOM 423 N GLN A 31 -12.503 0.186 -11.356 1.00 0.00 N ATOM 424 CA GLN A 31 -12.540 0.336 -12.806 1.00 0.00 C ATOM 425 C GLN A 31 -11.200 -0.047 -13.427 1.00 0.00 C ATOM 426 O GLN A 31 -11.150 -0.640 -14.504 1.00 0.00 O ATOM 427 CB GLN A 31 -12.898 1.774 -13.182 1.00 0.00 C ATOM 428 CG GLN A 31 -12.998 2.004 -14.682 1.00 0.00 C ATOM 429 CD GLN A 31 -13.866 3.196 -15.033 1.00 0.00 C ATOM 430 OE1 GLN A 31 -13.700 4.284 -14.481 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.800 2.997 -15.956 1.00 0.00 N ATOM 0 H GLN A 31 -12.379 1.060 -10.844 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.305 -0.335 -13.196 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.849 2.036 -12.718 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.146 2.447 -12.769 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -11.999 2.155 -15.090 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -13.405 1.111 -15.156 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.903 2.079 -16.388 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.415 3.762 -16.233 1.00 0.00 H new ATOM 440 N LYS A 32 -10.116 0.297 -12.740 1.00 0.00 N ATOM 441 CA LYS A 32 -8.775 -0.011 -13.223 1.00 0.00 C ATOM 442 C LYS A 32 -8.004 -0.836 -12.198 1.00 0.00 C ATOM 443 O LYS A 32 -7.224 -0.312 -11.403 1.00 0.00 O ATOM 444 CB LYS A 32 -8.013 1.280 -13.531 1.00 0.00 C ATOM 445 CG LYS A 32 -8.623 2.092 -14.660 1.00 0.00 C ATOM 446 CD LYS A 32 -9.567 3.160 -14.133 1.00 0.00 C ATOM 447 CE LYS A 32 -9.825 4.239 -15.173 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.738 5.297 -14.660 1.00 0.00 N ATOM 0 H LYS A 32 -10.140 0.789 -11.847 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.871 -0.597 -14.137 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.977 1.894 -12.631 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.983 1.032 -13.789 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.830 2.561 -15.241 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.163 1.429 -15.335 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.512 2.701 -13.842 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.143 3.612 -13.236 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.878 4.690 -15.471 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.258 3.787 -16.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.704 6.122 -15.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.710 4.929 -14.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.439 5.581 -13.705 1.00 0.00 H new ATOM 462 N PRO A 33 -8.224 -2.159 -12.215 1.00 0.00 N ATOM 463 CA PRO A 33 -7.558 -3.085 -11.295 1.00 0.00 C ATOM 464 C PRO A 33 -6.070 -3.230 -11.595 1.00 0.00 C ATOM 465 O PRO A 33 -5.676 -3.454 -12.740 1.00 0.00 O ATOM 466 CB PRO A 33 -8.284 -4.410 -11.537 1.00 0.00 C ATOM 467 CG PRO A 33 -8.811 -4.305 -12.927 1.00 0.00 C ATOM 468 CD PRO A 33 -9.141 -2.853 -13.136 1.00 0.00 C ATOM 0 HA PRO A 33 -7.607 -2.739 -10.262 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.606 -5.257 -11.434 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.090 -4.557 -10.818 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.071 -4.645 -13.652 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.695 -4.929 -13.057 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.979 -2.549 -14.170 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.184 -2.640 -12.901 1.00 0.00 H new ATOM 476 N VAL A 34 -5.247 -3.102 -10.559 1.00 0.00 N ATOM 477 CA VAL A 34 -3.802 -3.220 -10.712 1.00 0.00 C ATOM 478 C VAL A 34 -3.236 -4.287 -9.781 1.00 0.00 C ATOM 479 O VAL A 34 -3.121 -4.075 -8.573 1.00 0.00 O ATOM 480 CB VAL A 34 -3.096 -1.881 -10.429 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.591 -2.022 -10.605 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.646 -0.788 -11.333 1.00 0.00 C ATOM 0 H VAL A 34 -5.556 -2.917 -9.605 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.616 -3.509 -11.747 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.292 -1.599 -9.394 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.110 -1.066 -10.401 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.213 -2.774 -9.913 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.371 -2.328 -11.628 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.136 0.151 -11.120 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.482 -1.061 -12.375 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.714 -0.670 -11.153 1.00 0.00 H new ATOM 492 N THR A 35 -2.884 -5.435 -10.350 1.00 0.00 N ATOM 493 CA THR A 35 -2.330 -6.536 -9.572 1.00 0.00 C ATOM 494 C THR A 35 -0.821 -6.396 -9.417 1.00 0.00 C ATOM 495 O THR A 35 -0.061 -6.707 -10.335 1.00 0.00 O ATOM 496 CB THR A 35 -2.643 -7.897 -10.222 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.041 -7.986 -10.523 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.243 -9.041 -9.303 1.00 0.00 C ATOM 0 H THR A 35 -2.973 -5.627 -11.348 1.00 0.00 H new ATOM 0 HA THR A 35 -2.799 -6.494 -8.589 1.00 0.00 H new ATOM 0 HB THR A 35 -2.067 -7.975 -11.144 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.232 -8.853 -10.937 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.474 -9.992 -9.784 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.173 -8.987 -9.100 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.795 -8.965 -8.366 1.00 0.00 H new ATOM 506 N ILE A 36 -0.392 -5.925 -8.250 1.00 0.00 N ATOM 507 CA ILE A 36 1.028 -5.746 -7.975 1.00 0.00 C ATOM 508 C ILE A 36 1.686 -7.068 -7.593 1.00 0.00 C ATOM 509 O ILE A 36 1.013 -8.088 -7.448 1.00 0.00 O ATOM 510 CB ILE A 36 1.258 -4.726 -6.844 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.684 -5.253 -5.528 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.630 -3.387 -7.203 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.820 -4.281 -4.376 1.00 0.00 C ATOM 0 H ILE A 36 -1.008 -5.661 -7.481 1.00 0.00 H new ATOM 0 HA ILE A 36 1.481 -5.369 -8.892 1.00 0.00 H new ATOM 0 HB ILE A 36 2.331 -4.581 -6.718 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.370 -5.490 -5.670 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.188 -6.184 -5.268 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.801 -2.677 -6.394 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.081 -3.008 -8.120 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.442 -3.516 -7.352 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.392 -4.722 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.874 -4.063 -4.207 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.292 -3.358 -4.615 1.00 0.00 H new ATOM 525 N ASP A 37 3.004 -7.041 -7.430 1.00 0.00 N ATOM 526 CA ASP A 37 3.753 -8.236 -7.062 1.00 0.00 C ATOM 527 C ASP A 37 3.097 -8.948 -5.883 1.00 0.00 C ATOM 528 O ASP A 37 2.935 -10.168 -5.892 1.00 0.00 O ATOM 529 CB ASP A 37 5.197 -7.872 -6.714 1.00 0.00 C ATOM 530 CG ASP A 37 6.150 -9.036 -6.904 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.003 -9.764 -7.907 1.00 0.00 O ATOM 532 OD2 ASP A 37 7.042 -9.219 -6.048 1.00 0.00 O ATOM 0 H ASP A 37 3.576 -6.204 -7.547 1.00 0.00 H new ATOM 0 HA ASP A 37 3.753 -8.912 -7.917 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.519 -7.038 -7.337 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.244 -7.533 -5.679 1.00 0.00 H new ATOM 537 N CYS A 38 2.721 -8.176 -4.868 1.00 0.00 N ATOM 538 CA CYS A 38 2.083 -8.731 -3.681 1.00 0.00 C ATOM 539 C CYS A 38 0.999 -9.735 -4.064 1.00 0.00 C ATOM 540 O CYS A 38 0.917 -10.823 -3.496 1.00 0.00 O ATOM 541 CB CYS A 38 1.479 -7.612 -2.830 1.00 0.00 C ATOM 542 SG CYS A 38 -0.252 -7.218 -3.239 1.00 0.00 S ATOM 0 H CYS A 38 2.848 -7.164 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 38 2.845 -9.250 -3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.537 -7.897 -1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.083 -6.713 -2.950 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.717 -6.362 -2.378 1.00 0.00 H new ATOM 547 N GLY A 39 0.169 -9.360 -5.032 1.00 0.00 N ATOM 548 CA GLY A 39 -0.899 -10.238 -5.475 1.00 0.00 C ATOM 549 C GLY A 39 -2.272 -9.713 -5.106 1.00 0.00 C ATOM 550 O GLY A 39 -3.178 -10.487 -4.797 1.00 0.00 O ATOM 0 H GLY A 39 0.217 -8.464 -5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.839 -10.361 -6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.760 -11.225 -5.034 1.00 0.00 H new ATOM 554 N HIS A 40 -2.427 -8.393 -5.136 1.00 0.00 N ATOM 555 CA HIS A 40 -3.700 -7.764 -4.800 1.00 0.00 C ATOM 556 C HIS A 40 -4.085 -6.723 -5.847 1.00 0.00 C ATOM 557 O HIS A 40 -3.221 -6.122 -6.484 1.00 0.00 O ATOM 558 CB HIS A 40 -3.622 -7.112 -3.420 1.00 0.00 C ATOM 559 CG HIS A 40 -3.581 -8.098 -2.293 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.069 -7.798 -1.048 1.00 0.00 N ATOM 561 CD2 HIS A 40 -3.994 -9.385 -2.227 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.167 -8.858 -0.267 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.725 -9.835 -0.958 1.00 0.00 N ATOM 0 H HIS A 40 -1.687 -7.738 -5.389 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.467 -8.538 -4.785 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.733 -6.483 -3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.483 -6.457 -3.288 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.450 -9.953 -3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.845 -8.916 0.762 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.924 -10.772 -0.606 1.00 0.00 H new ATOM 571 N ASN A 41 -5.386 -6.517 -6.019 1.00 0.00 N ATOM 572 CA ASN A 41 -5.885 -5.550 -6.989 1.00 0.00 C ATOM 573 C ASN A 41 -6.358 -4.276 -6.294 1.00 0.00 C ATOM 574 O ASN A 41 -7.146 -4.327 -5.350 1.00 0.00 O ATOM 575 CB ASN A 41 -7.031 -6.156 -7.802 1.00 0.00 C ATOM 576 CG ASN A 41 -6.540 -7.118 -8.866 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.482 -6.777 -10.048 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.183 -8.327 -8.451 1.00 0.00 N ATOM 0 H ASN A 41 -6.114 -7.007 -5.499 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.067 -5.293 -7.662 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.712 -6.678 -7.131 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.600 -5.356 -8.275 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.844 -9.017 -9.121 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.248 -8.566 -7.462 1.00 0.00 H new ATOM 585 N PHE A 42 -5.871 -3.134 -6.769 1.00 0.00 N ATOM 586 CA PHE A 42 -6.242 -1.847 -6.194 1.00 0.00 C ATOM 587 C PHE A 42 -6.663 -0.865 -7.283 1.00 0.00 C ATOM 588 O PHE A 42 -6.538 -1.151 -8.475 1.00 0.00 O ATOM 589 CB PHE A 42 -5.076 -1.267 -5.392 1.00 0.00 C ATOM 590 CG PHE A 42 -4.736 -2.065 -4.165 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.569 -2.046 -3.058 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.584 -2.833 -4.119 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.259 -2.779 -1.928 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.269 -3.568 -2.992 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.107 -3.540 -1.895 1.00 0.00 C ATOM 0 H PHE A 42 -5.219 -3.074 -7.551 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.089 -2.007 -5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.197 -1.210 -6.034 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.321 -0.247 -5.096 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.471 -1.452 -3.078 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.924 -2.858 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.917 -2.757 -1.072 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.368 -4.164 -2.969 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.862 -4.112 -1.012 1.00 0.00 H new ATOM 605 N CYS A 43 -7.163 0.293 -6.867 1.00 0.00 N ATOM 606 CA CYS A 43 -7.604 1.318 -7.805 1.00 0.00 C ATOM 607 C CYS A 43 -6.583 2.449 -7.894 1.00 0.00 C ATOM 608 O CYS A 43 -6.048 2.899 -6.880 1.00 0.00 O ATOM 609 CB CYS A 43 -8.964 1.876 -7.381 1.00 0.00 C ATOM 610 SG CYS A 43 -8.864 3.322 -6.278 1.00 0.00 S ATOM 0 H CYS A 43 -7.273 0.545 -5.885 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.698 0.859 -8.789 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.526 2.152 -8.274 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.527 1.089 -6.880 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.810 3.256 -5.389 1.00 0.00 H new ATOM 615 N LEU A 44 -6.319 2.905 -9.114 1.00 0.00 N ATOM 616 CA LEU A 44 -5.363 3.984 -9.337 1.00 0.00 C ATOM 617 C LEU A 44 -5.545 5.094 -8.307 1.00 0.00 C ATOM 618 O LEU A 44 -4.629 5.408 -7.547 1.00 0.00 O ATOM 619 CB LEU A 44 -5.524 4.551 -10.748 1.00 0.00 C ATOM 620 CG LEU A 44 -4.554 5.667 -11.138 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.162 5.105 -11.382 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.057 6.405 -12.370 1.00 0.00 C ATOM 0 H LEU A 44 -6.753 2.544 -9.963 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.359 3.574 -9.229 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.412 3.734 -11.461 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.541 4.928 -10.852 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.497 6.376 -10.312 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.486 5.914 -11.658 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.800 4.624 -10.474 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.201 4.374 -12.189 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.354 7.196 -12.633 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.145 5.706 -13.202 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.033 6.843 -12.159 1.00 0.00 H new ATOM 634 N LYS A 45 -6.735 5.685 -8.286 1.00 0.00 N ATOM 635 CA LYS A 45 -7.041 6.759 -7.348 1.00 0.00 C ATOM 636 C LYS A 45 -6.430 6.475 -5.979 1.00 0.00 C ATOM 637 O LYS A 45 -6.044 7.395 -5.258 1.00 0.00 O ATOM 638 CB LYS A 45 -8.555 6.934 -7.217 1.00 0.00 C ATOM 639 CG LYS A 45 -9.263 7.121 -8.547 1.00 0.00 C ATOM 640 CD LYS A 45 -10.591 7.840 -8.375 1.00 0.00 C ATOM 641 CE LYS A 45 -10.404 9.348 -8.308 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.473 9.977 -9.656 1.00 0.00 N ATOM 0 H LYS A 45 -7.504 5.438 -8.909 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.608 7.681 -7.736 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.971 6.061 -6.713 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.759 7.796 -6.582 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.625 7.690 -9.223 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.432 6.149 -9.010 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.251 7.591 -9.206 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.079 7.492 -7.465 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.171 9.781 -7.666 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.441 9.574 -7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.341 11.005 -9.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.725 9.583 -10.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -11.402 9.783 -10.082 1.00 0.00 H new ATOM 656 N CYS A 46 -6.345 5.196 -5.628 1.00 0.00 N ATOM 657 CA CYS A 46 -5.781 4.790 -4.346 1.00 0.00 C ATOM 658 C CYS A 46 -4.272 4.594 -4.455 1.00 0.00 C ATOM 659 O CYS A 46 -3.493 5.390 -3.930 1.00 0.00 O ATOM 660 CB CYS A 46 -6.441 3.499 -3.861 1.00 0.00 C ATOM 661 SG CYS A 46 -7.891 3.762 -2.790 1.00 0.00 S ATOM 0 H CYS A 46 -6.660 4.423 -6.214 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.976 5.582 -3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.744 2.911 -4.727 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.703 2.909 -3.317 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.975 3.490 -3.453 1.00 0.00 H new ATOM 666 N ILE A 47 -3.867 3.528 -5.138 1.00 0.00 N ATOM 667 CA ILE A 47 -2.452 3.228 -5.316 1.00 0.00 C ATOM 668 C ILE A 47 -1.634 4.505 -5.474 1.00 0.00 C ATOM 669 O ILE A 47 -0.506 4.598 -4.991 1.00 0.00 O ATOM 670 CB ILE A 47 -2.218 2.326 -6.542 1.00 0.00 C ATOM 671 CG1 ILE A 47 -2.974 1.005 -6.383 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.731 2.071 -6.736 1.00 0.00 C ATOM 673 CD1 ILE A 47 -2.952 0.143 -7.626 1.00 0.00 C ATOM 0 H ILE A 47 -4.499 2.858 -5.577 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.126 2.700 -4.420 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.598 2.836 -7.427 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.540 0.445 -5.555 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.009 1.218 -6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.582 1.432 -7.606 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.216 3.019 -6.890 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.328 1.579 -5.851 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.507 -0.777 -7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.412 0.684 -8.452 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.921 -0.101 -7.882 1.00 0.00 H new ATOM 685 N THR A 48 -2.212 5.491 -6.154 1.00 0.00 N ATOM 686 CA THR A 48 -1.539 6.764 -6.376 1.00 0.00 C ATOM 687 C THR A 48 -1.522 7.606 -5.106 1.00 0.00 C ATOM 688 O THR A 48 -0.499 8.193 -4.753 1.00 0.00 O ATOM 689 CB THR A 48 -2.214 7.568 -7.503 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.339 6.757 -8.676 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.414 8.820 -7.829 1.00 0.00 C ATOM 0 H THR A 48 -3.146 5.431 -6.561 1.00 0.00 H new ATOM 0 HA THR A 48 -0.515 6.533 -6.669 1.00 0.00 H new ATOM 0 HB THR A 48 -3.205 7.868 -7.162 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.108 6.157 -8.578 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.910 9.371 -8.628 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.346 9.449 -6.942 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.412 8.538 -8.152 1.00 0.00 H new ATOM 699 N GLN A 49 -2.661 7.661 -4.423 1.00 0.00 N ATOM 700 CA GLN A 49 -2.775 8.432 -3.191 1.00 0.00 C ATOM 701 C GLN A 49 -1.832 7.892 -2.121 1.00 0.00 C ATOM 702 O GLN A 49 -1.045 8.640 -1.539 1.00 0.00 O ATOM 703 CB GLN A 49 -4.217 8.403 -2.678 1.00 0.00 C ATOM 704 CG GLN A 49 -4.555 9.557 -1.747 1.00 0.00 C ATOM 705 CD GLN A 49 -3.507 9.764 -0.671 1.00 0.00 C ATOM 706 OE1 GLN A 49 -2.829 10.792 -0.638 1.00 0.00 O ATOM 707 NE2 GLN A 49 -3.369 8.787 0.217 1.00 0.00 N ATOM 0 H GLN A 49 -3.517 7.181 -4.702 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.495 9.462 -3.410 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.897 8.423 -3.529 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.389 7.462 -2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.657 10.472 -2.331 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.521 9.369 -1.277 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.952 7.953 0.152 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.680 8.871 0.964 1.00 0.00 H new ATOM 716 N ILE A 50 -1.917 6.591 -1.865 1.00 0.00 N ATOM 717 CA ILE A 50 -1.070 5.952 -0.866 1.00 0.00 C ATOM 718 C ILE A 50 0.342 6.528 -0.893 1.00 0.00 C ATOM 719 O ILE A 50 0.921 6.828 0.150 1.00 0.00 O ATOM 720 CB ILE A 50 -0.996 4.429 -1.081 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.376 3.797 -0.886 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.016 3.808 -0.130 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.452 2.358 -1.346 1.00 0.00 C ATOM 0 H ILE A 50 -2.564 5.959 -2.336 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.523 6.151 0.105 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.670 4.237 -2.103 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.644 3.847 0.169 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.116 4.384 -1.431 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.057 2.731 -0.294 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.000 4.240 -0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.282 4.007 0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.458 1.975 -1.178 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.216 2.303 -2.409 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.737 1.758 -0.784 1.00 0.00 H new ATOM 840 N LYS A 59 4.735 -0.166 0.228 1.00 0.00 N ATOM 841 CA LYS A 59 4.163 -1.331 0.892 1.00 0.00 C ATOM 842 C LYS A 59 2.665 -1.432 0.620 1.00 0.00 C ATOM 843 O LYS A 59 1.947 -0.433 0.669 1.00 0.00 O ATOM 844 CB LYS A 59 4.414 -1.258 2.400 1.00 0.00 C ATOM 845 CG LYS A 59 3.708 -0.097 3.079 1.00 0.00 C ATOM 846 CD LYS A 59 4.201 0.099 4.503 1.00 0.00 C ATOM 847 CE LYS A 59 3.385 -0.718 5.493 1.00 0.00 C ATOM 848 NZ LYS A 59 3.870 -2.122 5.586 1.00 0.00 N ATOM 0 HA LYS A 59 4.648 -2.221 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.086 -2.190 2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.486 -1.174 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.874 0.816 2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.633 -0.278 3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.250 -0.190 4.569 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.144 1.155 4.767 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.434 -0.251 6.477 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.338 -0.715 5.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.877 -2.422 6.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.239 -2.744 5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.834 -2.183 5.200 1.00 0.00 H new ATOM 862 N CYS A 60 2.201 -2.643 0.335 1.00 0.00 N ATOM 863 CA CYS A 60 0.789 -2.875 0.056 1.00 0.00 C ATOM 864 C CYS A 60 -0.046 -2.743 1.326 1.00 0.00 C ATOM 865 O CYS A 60 0.339 -3.202 2.402 1.00 0.00 O ATOM 866 CB CYS A 60 0.589 -4.263 -0.556 1.00 0.00 C ATOM 867 SG CYS A 60 -1.153 -4.779 -0.679 1.00 0.00 S ATOM 0 H CYS A 60 2.782 -3.480 0.291 1.00 0.00 H new ATOM 0 HA CYS A 60 0.457 -2.120 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.032 -4.276 -1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.132 -4.994 0.043 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.802 -3.940 -1.431 1.00 0.00 H new ATOM 872 N PRO A 61 -1.217 -2.101 1.201 1.00 0.00 N ATOM 873 CA PRO A 61 -2.131 -1.894 2.329 1.00 0.00 C ATOM 874 C PRO A 61 -2.780 -3.193 2.794 1.00 0.00 C ATOM 875 O PRO A 61 -2.903 -3.443 3.994 1.00 0.00 O ATOM 876 CB PRO A 61 -3.186 -0.942 1.760 1.00 0.00 C ATOM 877 CG PRO A 61 -3.163 -1.186 0.290 1.00 0.00 C ATOM 878 CD PRO A 61 -1.739 -1.528 -0.051 1.00 0.00 C ATOM 0 HA PRO A 61 -1.615 -1.504 3.206 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.171 -1.146 2.180 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.949 0.096 1.993 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.835 -2.000 0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.494 -0.303 -0.257 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.683 -2.241 -0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.176 -0.646 -0.355 1.00 0.00 H new ATOM 886 N LEU A 62 -3.195 -4.017 1.838 1.00 0.00 N ATOM 887 CA LEU A 62 -3.832 -5.292 2.150 1.00 0.00 C ATOM 888 C LEU A 62 -2.855 -6.233 2.848 1.00 0.00 C ATOM 889 O LEU A 62 -3.227 -6.959 3.770 1.00 0.00 O ATOM 890 CB LEU A 62 -4.363 -5.945 0.873 1.00 0.00 C ATOM 891 CG LEU A 62 -5.727 -5.454 0.385 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.037 -6.022 -0.991 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.816 -5.832 1.378 1.00 0.00 C ATOM 0 H LEU A 62 -3.102 -3.825 0.841 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.665 -5.098 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.636 -5.785 0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.424 -7.021 1.037 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.695 -4.367 0.308 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.011 -5.662 -1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.272 -5.701 -1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.050 -7.111 -0.941 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.780 -5.475 1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.849 -6.916 1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.601 -5.376 2.345 1.00 0.00 H new ATOM 905 N CYS A 63 -1.603 -6.213 2.404 1.00 0.00 N ATOM 906 CA CYS A 63 -0.571 -7.062 2.986 1.00 0.00 C ATOM 907 C CYS A 63 0.754 -6.313 3.093 1.00 0.00 C ATOM 908 O CYS A 63 1.081 -5.482 2.245 1.00 0.00 O ATOM 909 CB CYS A 63 -0.388 -8.327 2.144 1.00 0.00 C ATOM 910 SG CYS A 63 0.215 -8.015 0.454 1.00 0.00 S ATOM 0 H CYS A 63 -1.278 -5.617 1.642 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.890 -7.344 3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.313 -8.990 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.341 -8.853 2.087 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.254 -6.880 0.029 1.00 0.00 H new ATOM 915 N LYS A 64 1.514 -6.613 4.141 1.00 0.00 N ATOM 916 CA LYS A 64 2.804 -5.970 4.360 1.00 0.00 C ATOM 917 C LYS A 64 3.886 -6.615 3.500 1.00 0.00 C ATOM 918 O LYS A 64 4.737 -7.350 4.002 1.00 0.00 O ATOM 919 CB LYS A 64 3.194 -6.053 5.837 1.00 0.00 C ATOM 920 CG LYS A 64 2.357 -5.163 6.739 1.00 0.00 C ATOM 921 CD LYS A 64 2.582 -5.485 8.206 1.00 0.00 C ATOM 922 CE LYS A 64 2.095 -4.359 9.106 1.00 0.00 C ATOM 923 NZ LYS A 64 2.325 -4.661 10.546 1.00 0.00 N ATOM 0 H LYS A 64 1.258 -7.298 4.852 1.00 0.00 H new ATOM 0 HA LYS A 64 2.713 -4.922 4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.099 -7.086 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.244 -5.779 5.943 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.606 -4.118 6.553 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.302 -5.287 6.496 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.060 -6.407 8.461 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.643 -5.660 8.382 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.609 -3.435 8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.032 -4.192 8.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 1.980 -3.870 11.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.814 -5.529 10.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.342 -4.795 10.714 1.00 0.00 H new