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 38 CYS SG : rot -175:sc= -5.1! USER MOD Set 1.2: A 40 HIS : no HE2:sc=-0.00444 K(o=-5.3,f=-7.2) USER MOD Set 1.3: A 60 CYS SG : rot 53:sc= 0.797 USER MOD Set 1.4: A 63 CYS SG : rot 37:sc= -1.03 USER MOD Set 2.1: A 35 THR OG1 : rot 4:sc= 1.27 USER MOD Set 2.2: A 41 ASN : amide:sc= 0.991 K(o=2.3,f=0.33) USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= -0.459 USER MOD Set 3.2: A 26 CYS SG : rot -55:sc= -2.42 USER MOD Set 3.3: A 43 CYS SG : rot -145:sc= -0.854 USER MOD Set 3.4: A 46 CYS SG : rot 109:sc= -3.34! USER MOD Single : A 31 GLN : amide:sc= -0.178 K(o=-0.18,f=-2.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.412) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.813 -6.582 -8.782 1.00 0.00 N ATOM 267 CA VAL A 21 -14.733 -6.392 -7.821 1.00 0.00 C ATOM 268 C VAL A 21 -14.714 -4.962 -7.291 1.00 0.00 C ATOM 269 O VAL A 21 -14.864 -4.006 -8.052 1.00 0.00 O ATOM 270 CB VAL A 21 -13.363 -6.714 -8.445 1.00 0.00 C ATOM 271 CG1 VAL A 21 -13.042 -5.735 -9.564 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.275 -6.696 -7.381 1.00 0.00 C ATOM 0 HA VAL A 21 -14.919 -7.080 -6.996 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.405 -7.716 -8.872 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.070 -5.979 -9.993 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.807 -5.803 -10.337 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.019 -4.721 -9.165 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.313 -6.926 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.231 -5.708 -6.922 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.500 -7.441 -6.618 1.00 0.00 H new ATOM 282 N ILE A 22 -14.530 -4.824 -5.983 1.00 0.00 N ATOM 283 CA ILE A 22 -14.490 -3.511 -5.351 1.00 0.00 C ATOM 284 C ILE A 22 -13.165 -3.288 -4.631 1.00 0.00 C ATOM 285 O ILE A 22 -12.511 -4.239 -4.201 1.00 0.00 O ATOM 286 CB ILE A 22 -15.644 -3.334 -4.347 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.985 -3.627 -5.022 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.631 -1.926 -3.769 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.151 -3.666 -4.058 1.00 0.00 C ATOM 0 H ILE A 22 -14.406 -5.606 -5.339 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.596 -2.774 -6.147 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.508 -4.042 -3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.175 -2.866 -5.779 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.920 -4.584 -5.540 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.452 -1.816 -3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.685 -1.752 -3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.747 -1.201 -4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.069 -3.878 -4.606 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.983 -4.446 -3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.242 -2.702 -3.558 1.00 0.00 H new ATOM 301 N CYS A 23 -12.774 -2.024 -4.499 1.00 0.00 N ATOM 302 CA CYS A 23 -11.528 -1.674 -3.829 1.00 0.00 C ATOM 303 C CYS A 23 -11.670 -1.801 -2.315 1.00 0.00 C ATOM 304 O CYS A 23 -12.522 -1.169 -1.691 1.00 0.00 O ATOM 305 CB CYS A 23 -11.111 -0.248 -4.195 1.00 0.00 C ATOM 306 SG CYS A 23 -9.477 0.237 -3.552 1.00 0.00 S ATOM 0 H CYS A 23 -13.303 -1.225 -4.848 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.757 -2.368 -4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.106 -0.150 -5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.860 0.447 -3.815 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.033 1.259 -4.222 1.00 0.00 H new ATOM 311 N PRO A 24 -10.815 -2.639 -1.709 1.00 0.00 N ATOM 312 CA PRO A 24 -10.824 -2.869 -0.262 1.00 0.00 C ATOM 313 C PRO A 24 -10.341 -1.653 0.521 1.00 0.00 C ATOM 314 O PRO A 24 -10.207 -1.704 1.744 1.00 0.00 O ATOM 315 CB PRO A 24 -9.855 -4.040 -0.082 1.00 0.00 C ATOM 316 CG PRO A 24 -8.943 -3.960 -1.257 1.00 0.00 C ATOM 317 CD PRO A 24 -9.773 -3.426 -2.391 1.00 0.00 C ATOM 0 HA PRO A 24 -11.828 -3.068 0.112 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.303 -3.957 0.854 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.385 -4.992 -0.056 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.097 -3.304 -1.050 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.534 -4.941 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.181 -2.809 -3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.203 -4.230 -2.988 1.00 0.00 H new ATOM 325 N ILE A 25 -10.082 -0.561 -0.190 1.00 0.00 N ATOM 326 CA ILE A 25 -9.615 0.668 0.439 1.00 0.00 C ATOM 327 C ILE A 25 -10.722 1.717 0.485 1.00 0.00 C ATOM 328 O ILE A 25 -11.152 2.135 1.560 1.00 0.00 O ATOM 329 CB ILE A 25 -8.399 1.253 -0.302 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.205 0.301 -0.200 1.00 0.00 C ATOM 331 CG2 ILE A 25 -8.043 2.621 0.262 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.965 0.809 -0.902 1.00 0.00 C ATOM 0 H ILE A 25 -10.188 -0.502 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.320 0.410 1.456 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.656 1.371 -1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.974 0.133 0.852 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.483 -0.664 -0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.181 3.022 -0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.890 3.296 0.142 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.802 2.527 1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.159 0.084 -0.788 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.179 0.951 -1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.662 1.759 -0.463 1.00 0.00 H new ATOM 344 N CYS A 26 -11.180 2.137 -0.690 1.00 0.00 N ATOM 345 CA CYS A 26 -12.237 3.136 -0.786 1.00 0.00 C ATOM 346 C CYS A 26 -13.610 2.471 -0.846 1.00 0.00 C ATOM 347 O CYS A 26 -14.631 3.105 -0.580 1.00 0.00 O ATOM 348 CB CYS A 26 -12.028 4.013 -2.021 1.00 0.00 C ATOM 349 SG CYS A 26 -11.806 3.077 -3.569 1.00 0.00 S ATOM 0 H CYS A 26 -10.835 1.801 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.194 3.761 0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.885 4.678 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.153 4.644 -1.862 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.832 2.228 -3.427 1.00 0.00 H new ATOM 354 N LEU A 27 -13.625 1.190 -1.199 1.00 0.00 N ATOM 355 CA LEU A 27 -14.871 0.438 -1.294 1.00 0.00 C ATOM 356 C LEU A 27 -15.712 0.925 -2.470 1.00 0.00 C ATOM 357 O LEU A 27 -16.923 1.108 -2.346 1.00 0.00 O ATOM 358 CB LEU A 27 -15.668 0.566 0.005 1.00 0.00 C ATOM 359 CG LEU A 27 -14.873 0.395 1.300 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.604 1.043 2.465 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.621 -1.080 1.580 1.00 0.00 C ATOM 0 H LEU A 27 -12.789 0.651 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.622 -0.610 -1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.143 1.547 0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.467 -0.175 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.910 0.892 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.023 0.911 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.732 2.107 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.581 0.576 2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.054 -1.183 2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.574 -1.600 1.679 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.054 -1.515 0.757 1.00 0.00 H new ATOM 373 N ASP A 28 -15.062 1.131 -3.610 1.00 0.00 N ATOM 374 CA ASP A 28 -15.751 1.593 -4.810 1.00 0.00 C ATOM 375 C ASP A 28 -15.517 0.635 -5.974 1.00 0.00 C ATOM 376 O ASP A 28 -14.512 -0.075 -6.013 1.00 0.00 O ATOM 377 CB ASP A 28 -15.277 2.998 -5.186 1.00 0.00 C ATOM 378 CG ASP A 28 -13.933 2.987 -5.887 1.00 0.00 C ATOM 379 OD1 ASP A 28 -13.198 1.989 -5.744 1.00 0.00 O ATOM 380 OD2 ASP A 28 -13.617 3.978 -6.579 1.00 0.00 O ATOM 0 H ASP A 28 -14.059 0.986 -3.729 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.820 1.623 -4.597 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -16.018 3.467 -5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.209 3.608 -4.286 1.00 0.00 H new ATOM 385 N ILE A 29 -16.451 0.621 -6.918 1.00 0.00 N ATOM 386 CA ILE A 29 -16.346 -0.249 -8.083 1.00 0.00 C ATOM 387 C ILE A 29 -14.990 -0.096 -8.763 1.00 0.00 C ATOM 388 O ILE A 29 -14.755 0.867 -9.495 1.00 0.00 O ATOM 389 CB ILE A 29 -17.458 0.044 -9.107 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.834 -0.143 -8.466 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.308 -0.856 -10.325 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.964 0.452 -9.277 1.00 0.00 C ATOM 0 H ILE A 29 -17.289 1.202 -6.899 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.456 -1.272 -7.723 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.368 1.080 -9.432 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.019 -1.208 -8.327 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.829 0.312 -7.476 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.101 -0.637 -11.039 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.340 -0.678 -10.792 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.375 -1.899 -10.017 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.910 0.282 -8.763 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.802 1.523 -9.395 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.995 -0.020 -10.259 1.00 0.00 H new ATOM 404 N LEU A 30 -14.100 -1.052 -8.519 1.00 0.00 N ATOM 405 CA LEU A 30 -12.767 -1.025 -9.110 1.00 0.00 C ATOM 406 C LEU A 30 -12.846 -0.947 -10.631 1.00 0.00 C ATOM 407 O LEU A 30 -12.921 -1.969 -11.311 1.00 0.00 O ATOM 408 CB LEU A 30 -11.977 -2.267 -8.692 1.00 0.00 C ATOM 409 CG LEU A 30 -11.192 -2.155 -7.385 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.944 -3.533 -6.792 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.876 -1.427 -7.614 1.00 0.00 C ATOM 0 H LEU A 30 -14.278 -1.855 -7.916 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.254 -0.135 -8.746 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.672 -3.102 -8.605 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.279 -2.515 -9.492 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.785 -1.578 -6.676 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.384 -3.434 -5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.898 -4.020 -6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.372 -4.135 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.331 -1.357 -6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.277 -1.977 -8.340 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.076 -0.425 -7.993 1.00 0.00 H new ATOM 423 N GLN A 31 -12.828 0.274 -11.157 1.00 0.00 N ATOM 424 CA GLN A 31 -12.896 0.485 -12.598 1.00 0.00 C ATOM 425 C GLN A 31 -11.583 0.095 -13.269 1.00 0.00 C ATOM 426 O GLN A 31 -11.577 -0.546 -14.320 1.00 0.00 O ATOM 427 CB GLN A 31 -13.225 1.947 -12.906 1.00 0.00 C ATOM 428 CG GLN A 31 -13.608 2.192 -14.356 1.00 0.00 C ATOM 429 CD GLN A 31 -14.515 3.395 -14.525 1.00 0.00 C ATOM 430 OE1 GLN A 31 -15.182 3.821 -13.582 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.543 3.951 -15.731 1.00 0.00 N ATOM 0 H GLN A 31 -12.767 1.131 -10.607 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.688 -0.150 -12.995 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -14.044 2.270 -12.263 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.362 2.565 -12.657 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.704 2.338 -14.947 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.107 1.307 -14.750 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.974 3.565 -16.484 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.134 4.764 -15.904 1.00 0.00 H new ATOM 440 N LYS A 32 -10.472 0.485 -12.654 1.00 0.00 N ATOM 441 CA LYS A 32 -9.151 0.177 -13.190 1.00 0.00 C ATOM 442 C LYS A 32 -8.355 -0.683 -12.213 1.00 0.00 C ATOM 443 O LYS A 32 -7.510 -0.193 -11.464 1.00 0.00 O ATOM 444 CB LYS A 32 -8.386 1.467 -13.491 1.00 0.00 C ATOM 445 CG LYS A 32 -9.086 2.370 -14.492 1.00 0.00 C ATOM 446 CD LYS A 32 -8.573 3.798 -14.410 1.00 0.00 C ATOM 447 CE LYS A 32 -9.203 4.679 -15.477 1.00 0.00 C ATOM 448 NZ LYS A 32 -8.403 5.911 -15.723 1.00 0.00 N ATOM 0 H LYS A 32 -10.460 1.016 -11.783 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.284 -0.383 -14.116 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.237 2.016 -12.561 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.397 1.212 -13.873 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.933 1.985 -15.500 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.160 2.357 -14.306 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.790 4.208 -13.424 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.489 3.803 -14.526 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.296 4.115 -16.405 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.212 4.956 -15.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.866 6.485 -16.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.335 6.462 -14.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.448 5.647 -16.041 1.00 0.00 H new ATOM 462 N PRO A 33 -8.629 -1.996 -12.220 1.00 0.00 N ATOM 463 CA PRO A 33 -7.947 -2.951 -11.342 1.00 0.00 C ATOM 464 C PRO A 33 -6.486 -3.153 -11.728 1.00 0.00 C ATOM 465 O PRO A 33 -6.184 -3.667 -12.806 1.00 0.00 O ATOM 466 CB PRO A 33 -8.738 -4.246 -11.544 1.00 0.00 C ATOM 467 CG PRO A 33 -9.340 -4.114 -12.900 1.00 0.00 C ATOM 468 CD PRO A 33 -9.624 -2.649 -13.086 1.00 0.00 C ATOM 0 HA PRO A 33 -7.922 -2.608 -10.308 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.089 -5.120 -11.482 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.506 -4.364 -10.780 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.658 -4.480 -13.667 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.254 -4.702 -12.980 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.511 -2.347 -14.127 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.642 -2.396 -12.790 1.00 0.00 H new ATOM 476 N VAL A 34 -5.582 -2.746 -10.843 1.00 0.00 N ATOM 477 CA VAL A 34 -4.152 -2.885 -11.091 1.00 0.00 C ATOM 478 C VAL A 34 -3.545 -3.976 -10.216 1.00 0.00 C ATOM 479 O VAL A 34 -3.697 -3.964 -8.994 1.00 0.00 O ATOM 480 CB VAL A 34 -3.407 -1.561 -10.833 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.915 -1.733 -11.073 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.972 -0.453 -11.708 1.00 0.00 C ATOM 0 H VAL A 34 -5.815 -2.317 -9.947 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.038 -3.160 -12.140 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.553 -1.279 -9.790 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.405 -0.788 -10.886 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.524 -2.496 -10.400 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.745 -2.039 -12.105 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.434 0.475 -11.513 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.858 -0.724 -12.758 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.029 -0.314 -11.482 1.00 0.00 H new ATOM 492 N THR A 35 -2.855 -4.920 -10.850 1.00 0.00 N ATOM 493 CA THR A 35 -2.226 -6.019 -10.130 1.00 0.00 C ATOM 494 C THR A 35 -0.774 -5.697 -9.794 1.00 0.00 C ATOM 495 O THR A 35 0.076 -5.621 -10.681 1.00 0.00 O ATOM 496 CB THR A 35 -2.274 -7.325 -10.946 1.00 0.00 C ATOM 497 OG1 THR A 35 -3.632 -7.672 -11.235 1.00 0.00 O ATOM 498 CG2 THR A 35 -1.605 -8.462 -10.187 1.00 0.00 C ATOM 0 H THR A 35 -2.718 -4.945 -11.860 1.00 0.00 H new ATOM 0 HA THR A 35 -2.789 -6.155 -9.206 1.00 0.00 H new ATOM 0 HB THR A 35 -1.734 -7.165 -11.879 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.228 -6.971 -10.896 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.651 -9.374 -10.783 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.563 -8.207 -9.994 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.121 -8.621 -9.240 1.00 0.00 H new ATOM 506 N ILE A 36 -0.497 -5.508 -8.508 1.00 0.00 N ATOM 507 CA ILE A 36 0.852 -5.196 -8.056 1.00 0.00 C ATOM 508 C ILE A 36 1.662 -6.467 -7.823 1.00 0.00 C ATOM 509 O ILE A 36 1.148 -7.577 -7.960 1.00 0.00 O ATOM 510 CB ILE A 36 0.833 -4.368 -6.757 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.030 -5.057 -5.699 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.321 -2.962 -7.033 1.00 0.00 C ATOM 513 CD1 ILE A 36 -0.007 -4.365 -4.355 1.00 0.00 C ATOM 0 H ILE A 36 -1.189 -5.566 -7.761 1.00 0.00 H new ATOM 0 HA ILE A 36 1.321 -4.609 -8.845 1.00 0.00 H new ATOM 0 HB ILE A 36 1.851 -4.295 -6.376 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.059 -5.105 -6.056 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.313 -6.084 -5.575 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.313 -2.389 -6.106 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.973 -2.473 -7.756 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.691 -3.016 -7.435 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.641 -4.909 -3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.015 -4.340 -3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.378 -3.346 -4.464 1.00 0.00 H new ATOM 525 N ASP A 37 2.931 -6.296 -7.468 1.00 0.00 N ATOM 526 CA ASP A 37 3.813 -7.430 -7.213 1.00 0.00 C ATOM 527 C ASP A 37 3.153 -8.429 -6.268 1.00 0.00 C ATOM 528 O ASP A 37 3.219 -9.640 -6.483 1.00 0.00 O ATOM 529 CB ASP A 37 5.139 -6.949 -6.622 1.00 0.00 C ATOM 530 CG ASP A 37 6.229 -7.998 -6.717 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.018 -9.121 -6.212 1.00 0.00 O ATOM 532 OD2 ASP A 37 7.293 -7.696 -7.297 1.00 0.00 O ATOM 0 H ASP A 37 3.372 -5.384 -7.350 1.00 0.00 H new ATOM 0 HA ASP A 37 4.007 -7.929 -8.162 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.460 -6.047 -7.143 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.990 -6.677 -5.577 1.00 0.00 H new ATOM 537 N CYS A 38 2.517 -7.915 -5.221 1.00 0.00 N ATOM 538 CA CYS A 38 1.846 -8.761 -4.242 1.00 0.00 C ATOM 539 C CYS A 38 0.710 -9.547 -4.890 1.00 0.00 C ATOM 540 O CYS A 38 0.359 -10.637 -4.439 1.00 0.00 O ATOM 541 CB CYS A 38 1.302 -7.912 -3.091 1.00 0.00 C ATOM 542 SG CYS A 38 -0.399 -7.313 -3.348 1.00 0.00 S ATOM 0 H CYS A 38 2.452 -6.915 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 38 2.576 -9.469 -3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.334 -8.500 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.959 -7.055 -2.944 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.736 -6.530 -2.367 1.00 0.00 H new ATOM 547 N GLY A 39 0.140 -8.986 -5.952 1.00 0.00 N ATOM 548 CA GLY A 39 -0.950 -9.648 -6.645 1.00 0.00 C ATOM 549 C GLY A 39 -2.275 -8.936 -6.456 1.00 0.00 C ATOM 550 O GLY A 39 -2.989 -8.670 -7.423 1.00 0.00 O ATOM 0 H GLY A 39 0.413 -8.085 -6.345 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.719 -9.704 -7.709 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.037 -10.673 -6.284 1.00 0.00 H new ATOM 554 N HIS A 40 -2.606 -8.627 -5.206 1.00 0.00 N ATOM 555 CA HIS A 40 -3.855 -7.942 -4.893 1.00 0.00 C ATOM 556 C HIS A 40 -4.126 -6.822 -5.893 1.00 0.00 C ATOM 557 O HIS A 40 -3.203 -6.151 -6.353 1.00 0.00 O ATOM 558 CB HIS A 40 -3.808 -7.374 -3.474 1.00 0.00 C ATOM 559 CG HIS A 40 -3.671 -8.423 -2.413 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.054 -8.192 -1.202 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.077 -9.714 -2.387 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.085 -9.296 -0.477 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.700 -10.234 -1.173 1.00 0.00 N ATOM 0 H HIS A 40 -2.027 -8.840 -4.394 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.665 -8.668 -4.959 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.971 -6.680 -3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.716 -6.800 -3.291 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.638 -7.307 -0.911 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.600 -10.237 -3.174 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.677 -9.411 0.516 1.00 0.00 H new ATOM 571 N ASN A 41 -5.398 -6.627 -6.225 1.00 0.00 N ATOM 572 CA ASN A 41 -5.790 -5.590 -7.172 1.00 0.00 C ATOM 573 C ASN A 41 -6.395 -4.391 -6.447 1.00 0.00 C ATOM 574 O ASN A 41 -7.278 -4.544 -5.602 1.00 0.00 O ATOM 575 CB ASN A 41 -6.793 -6.146 -8.184 1.00 0.00 C ATOM 576 CG ASN A 41 -6.135 -7.037 -9.221 1.00 0.00 C ATOM 577 OD1 ASN A 41 -5.667 -6.562 -10.256 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.097 -8.336 -8.946 1.00 0.00 N ATOM 0 H ASN A 41 -6.175 -7.173 -5.852 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.896 -5.260 -7.700 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.561 -6.712 -7.657 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.295 -5.319 -8.686 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.667 -8.985 -9.606 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.498 -8.685 -8.075 1.00 0.00 H new ATOM 585 N PHE A 42 -5.914 -3.199 -6.782 1.00 0.00 N ATOM 586 CA PHE A 42 -6.406 -1.974 -6.163 1.00 0.00 C ATOM 587 C PHE A 42 -6.880 -0.982 -7.221 1.00 0.00 C ATOM 588 O PHE A 42 -6.766 -1.235 -8.421 1.00 0.00 O ATOM 589 CB PHE A 42 -5.312 -1.337 -5.304 1.00 0.00 C ATOM 590 CG PHE A 42 -5.041 -2.082 -4.028 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.780 -1.818 -2.886 1.00 0.00 C ATOM 592 CD2 PHE A 42 -4.047 -3.045 -3.971 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.534 -2.502 -1.711 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.796 -3.732 -2.798 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.540 -3.460 -1.667 1.00 0.00 C ATOM 0 H PHE A 42 -5.183 -3.055 -7.479 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.253 -2.232 -5.528 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.392 -1.281 -5.885 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.600 -0.314 -5.064 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.557 -1.069 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.462 -3.261 -4.853 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.118 -2.288 -0.828 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.019 -4.481 -2.766 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.345 -3.995 -0.750 1.00 0.00 H new ATOM 605 N CYS A 43 -7.414 0.147 -6.768 1.00 0.00 N ATOM 606 CA CYS A 43 -7.907 1.178 -7.673 1.00 0.00 C ATOM 607 C CYS A 43 -6.912 2.330 -7.780 1.00 0.00 C ATOM 608 O CYS A 43 -6.374 2.796 -6.775 1.00 0.00 O ATOM 609 CB CYS A 43 -9.261 1.703 -7.192 1.00 0.00 C ATOM 610 SG CYS A 43 -9.149 3.132 -6.068 1.00 0.00 S ATOM 0 H CYS A 43 -7.516 0.371 -5.778 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.027 0.732 -8.660 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.859 1.983 -8.059 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.792 0.897 -6.686 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.099 3.064 -5.183 1.00 0.00 H new ATOM 615 N LEU A 44 -6.671 2.784 -9.005 1.00 0.00 N ATOM 616 CA LEU A 44 -5.741 3.882 -9.244 1.00 0.00 C ATOM 617 C LEU A 44 -5.921 4.985 -8.206 1.00 0.00 C ATOM 618 O LEU A 44 -4.994 5.315 -7.467 1.00 0.00 O ATOM 619 CB LEU A 44 -5.943 4.451 -10.650 1.00 0.00 C ATOM 620 CG LEU A 44 -5.155 5.719 -10.981 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.698 5.384 -11.257 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.774 6.436 -12.172 1.00 0.00 C ATOM 0 H LEU A 44 -7.106 2.409 -9.848 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.727 3.491 -9.159 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.675 3.681 -11.374 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.004 4.661 -10.786 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.197 6.385 -10.119 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.152 6.298 -11.491 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.259 4.915 -10.376 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.636 4.698 -12.102 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.200 7.336 -12.393 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.763 5.776 -13.040 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.803 6.710 -11.937 1.00 0.00 H new ATOM 634 N LYS A 45 -7.122 5.552 -8.155 1.00 0.00 N ATOM 635 CA LYS A 45 -7.427 6.615 -7.206 1.00 0.00 C ATOM 636 C LYS A 45 -6.777 6.341 -5.854 1.00 0.00 C ATOM 637 O LYS A 45 -6.400 7.267 -5.135 1.00 0.00 O ATOM 638 CB LYS A 45 -8.941 6.757 -7.036 1.00 0.00 C ATOM 639 CG LYS A 45 -9.692 6.877 -8.351 1.00 0.00 C ATOM 640 CD LYS A 45 -11.102 7.405 -8.142 1.00 0.00 C ATOM 641 CE LYS A 45 -11.659 8.026 -9.414 1.00 0.00 C ATOM 642 NZ LYS A 45 -12.060 6.992 -10.407 1.00 0.00 N ATOM 0 H LYS A 45 -7.900 5.292 -8.761 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.023 7.547 -7.602 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.319 5.894 -6.489 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.149 7.637 -6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.149 7.543 -9.022 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.736 5.902 -8.836 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.752 6.592 -7.818 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.099 8.148 -7.344 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.521 8.646 -9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.909 8.682 -9.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -12.434 7.456 -11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.233 6.416 -10.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -12.794 6.381 -9.995 1.00 0.00 H new ATOM 656 N CYS A 46 -6.647 5.063 -5.513 1.00 0.00 N ATOM 657 CA CYS A 46 -6.042 4.666 -4.248 1.00 0.00 C ATOM 658 C CYS A 46 -4.543 4.430 -4.413 1.00 0.00 C ATOM 659 O CYS A 46 -3.724 5.174 -3.872 1.00 0.00 O ATOM 660 CB CYS A 46 -6.712 3.399 -3.713 1.00 0.00 C ATOM 661 SG CYS A 46 -8.130 3.716 -2.614 1.00 0.00 S ATOM 0 H CYS A 46 -6.953 4.284 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.189 5.476 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.047 2.794 -4.556 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.971 2.810 -3.172 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.231 3.382 -3.219 1.00 0.00 H new ATOM 666 N ILE A 47 -4.192 3.391 -5.162 1.00 0.00 N ATOM 667 CA ILE A 47 -2.793 3.058 -5.399 1.00 0.00 C ATOM 668 C ILE A 47 -1.948 4.318 -5.560 1.00 0.00 C ATOM 669 O ILE A 47 -0.773 4.343 -5.190 1.00 0.00 O ATOM 670 CB ILE A 47 -2.627 2.179 -6.653 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.348 0.843 -6.464 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.153 1.954 -6.952 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.402 0.003 -7.721 1.00 0.00 C ATOM 0 H ILE A 47 -4.857 2.765 -5.616 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.450 2.501 -4.527 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.074 2.695 -7.502 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.847 0.276 -5.679 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.365 1.033 -6.120 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.053 1.331 -7.841 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.666 2.914 -7.125 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.682 1.456 -6.105 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.927 -0.929 -7.513 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.930 0.550 -8.502 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.388 -0.218 -8.055 1.00 0.00 H new ATOM 685 N THR A 48 -2.554 5.364 -6.114 1.00 0.00 N ATOM 686 CA THR A 48 -1.859 6.627 -6.323 1.00 0.00 C ATOM 687 C THR A 48 -1.865 7.475 -5.056 1.00 0.00 C ATOM 688 O THR A 48 -0.876 8.132 -4.734 1.00 0.00 O ATOM 689 CB THR A 48 -2.494 7.435 -7.470 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.455 6.676 -8.684 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.768 8.756 -7.669 1.00 0.00 C ATOM 0 H THR A 48 -3.525 5.360 -6.426 1.00 0.00 H new ATOM 0 HA THR A 48 -0.831 6.381 -6.587 1.00 0.00 H new ATOM 0 HB THR A 48 -3.530 7.645 -7.206 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.862 7.196 -9.408 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.235 9.309 -8.484 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.825 9.344 -6.753 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.723 8.564 -7.913 1.00 0.00 H new ATOM 699 N GLN A 49 -2.985 7.454 -4.341 1.00 0.00 N ATOM 700 CA GLN A 49 -3.118 8.221 -3.108 1.00 0.00 C ATOM 701 C GLN A 49 -2.195 7.675 -2.024 1.00 0.00 C ATOM 702 O GLN A 49 -1.591 8.437 -1.268 1.00 0.00 O ATOM 703 CB GLN A 49 -4.568 8.195 -2.621 1.00 0.00 C ATOM 704 CG GLN A 49 -4.866 7.055 -1.660 1.00 0.00 C ATOM 705 CD GLN A 49 -6.263 7.133 -1.077 1.00 0.00 C ATOM 706 OE1 GLN A 49 -7.111 7.880 -1.566 1.00 0.00 O ATOM 707 NE2 GLN A 49 -6.511 6.360 -0.026 1.00 0.00 N ATOM 0 H GLN A 49 -3.813 6.915 -4.594 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.831 9.251 -3.318 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.795 9.142 -2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.231 8.116 -3.483 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.746 6.105 -2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.137 7.068 -0.850 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.779 5.756 0.347 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.434 6.370 0.408 1.00 0.00 H new ATOM 716 N ILE A 50 -2.090 6.352 -1.955 1.00 0.00 N ATOM 717 CA ILE A 50 -1.239 5.705 -0.964 1.00 0.00 C ATOM 718 C ILE A 50 0.057 6.482 -0.760 1.00 0.00 C ATOM 719 O ILE A 50 0.446 6.778 0.369 1.00 0.00 O ATOM 720 CB ILE A 50 -0.900 4.259 -1.371 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.181 3.448 -1.571 1.00 0.00 C ATOM 722 CG2 ILE A 50 -0.012 3.608 -0.321 1.00 0.00 C ATOM 723 CD1 ILE A 50 -3.045 3.368 -0.332 1.00 0.00 C ATOM 0 H ILE A 50 -2.583 5.708 -2.573 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.800 5.688 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.356 4.281 -2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.760 3.893 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.917 2.438 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.219 2.586 -0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.913 4.176 -0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.531 3.595 0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.936 2.778 -0.547 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.483 2.896 0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.340 4.373 -0.028 1.00 0.00 H new ATOM 840 N LYS A 59 3.947 0.235 -0.223 1.00 0.00 N ATOM 841 CA LYS A 59 3.620 -1.122 0.197 1.00 0.00 C ATOM 842 C LYS A 59 2.114 -1.361 0.144 1.00 0.00 C ATOM 843 O LYS A 59 1.325 -0.416 0.167 1.00 0.00 O ATOM 844 CB LYS A 59 4.138 -1.378 1.615 1.00 0.00 C ATOM 845 CG LYS A 59 3.536 -0.452 2.658 1.00 0.00 C ATOM 846 CD LYS A 59 2.135 -0.890 3.051 1.00 0.00 C ATOM 847 CE LYS A 59 1.792 -0.454 4.467 1.00 0.00 C ATOM 848 NZ LYS A 59 1.232 0.926 4.502 1.00 0.00 N ATOM 0 HA LYS A 59 4.104 -1.815 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.923 -2.411 1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.222 -1.265 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.174 -0.434 3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.504 0.565 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.411 -0.468 2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.056 -1.974 2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.071 -1.150 4.897 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.687 -0.499 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.011 1.186 5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.930 1.594 4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.364 0.963 3.931 1.00 0.00 H new ATOM 862 N CYS A 60 1.723 -2.629 0.074 1.00 0.00 N ATOM 863 CA CYS A 60 0.313 -2.992 0.018 1.00 0.00 C ATOM 864 C CYS A 60 -0.339 -2.855 1.391 1.00 0.00 C ATOM 865 O CYS A 60 0.173 -3.340 2.400 1.00 0.00 O ATOM 866 CB CYS A 60 0.154 -4.426 -0.493 1.00 0.00 C ATOM 867 SG CYS A 60 -1.578 -4.968 -0.660 1.00 0.00 S ATOM 0 H CYS A 60 2.364 -3.422 0.055 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.185 -2.310 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.645 -4.512 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.671 -5.102 0.188 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.235 -4.107 -1.379 1.00 0.00 H new ATOM 872 N PRO A 61 -1.496 -2.177 1.432 1.00 0.00 N ATOM 873 CA PRO A 61 -2.243 -1.961 2.674 1.00 0.00 C ATOM 874 C PRO A 61 -2.864 -3.246 3.209 1.00 0.00 C ATOM 875 O PRO A 61 -3.237 -3.328 4.380 1.00 0.00 O ATOM 876 CB PRO A 61 -3.336 -0.970 2.263 1.00 0.00 C ATOM 877 CG PRO A 61 -3.518 -1.193 0.801 1.00 0.00 C ATOM 878 CD PRO A 61 -2.164 -1.572 0.268 1.00 0.00 C ATOM 0 HA PRO A 61 -1.601 -1.600 3.478 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.261 -1.152 2.810 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.038 0.057 2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.246 -1.983 0.614 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.892 -0.293 0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.241 -2.275 -0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.620 -0.703 -0.101 1.00 0.00 H new ATOM 886 N LEU A 62 -2.973 -4.249 2.345 1.00 0.00 N ATOM 887 CA LEU A 62 -3.549 -5.533 2.731 1.00 0.00 C ATOM 888 C LEU A 62 -2.472 -6.476 3.259 1.00 0.00 C ATOM 889 O LEU A 62 -2.589 -7.015 4.359 1.00 0.00 O ATOM 890 CB LEU A 62 -4.264 -6.173 1.539 1.00 0.00 C ATOM 891 CG LEU A 62 -5.623 -5.575 1.172 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.000 -5.944 -0.254 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.692 -6.045 2.147 1.00 0.00 C ATOM 0 H LEU A 62 -2.670 -4.198 1.372 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.272 -5.355 3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.611 -6.103 0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.401 -7.234 1.750 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.551 -4.489 1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.970 -5.510 -0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.247 -5.558 -0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.054 -7.029 -0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.653 -5.610 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.763 -7.132 2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.428 -5.730 3.156 1.00 0.00 H new ATOM 905 N CYS A 63 -1.422 -6.669 2.467 1.00 0.00 N ATOM 906 CA CYS A 63 -0.323 -7.545 2.854 1.00 0.00 C ATOM 907 C CYS A 63 0.991 -6.773 2.918 1.00 0.00 C ATOM 908 O CYS A 63 1.434 -6.196 1.924 1.00 0.00 O ATOM 909 CB CYS A 63 -0.198 -8.708 1.867 1.00 0.00 C ATOM 910 SG CYS A 63 0.298 -8.206 0.187 1.00 0.00 S ATOM 0 H CYS A 63 -1.310 -6.230 1.553 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.539 -7.942 3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.531 -9.421 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.154 -9.228 1.812 1.00 0.00 H new ATOM 0 HG CYS A 63 1.154 -7.231 0.261 1.00 0.00 H new ATOM 915 N LYS A 64 1.612 -6.767 4.093 1.00 0.00 N ATOM 916 CA LYS A 64 2.876 -6.068 4.287 1.00 0.00 C ATOM 917 C LYS A 64 4.043 -6.896 3.757 1.00 0.00 C ATOM 918 O LYS A 64 5.070 -7.038 4.421 1.00 0.00 O ATOM 919 CB LYS A 64 3.089 -5.760 5.771 1.00 0.00 C ATOM 920 CG LYS A 64 2.355 -4.518 6.245 1.00 0.00 C ATOM 921 CD LYS A 64 3.066 -3.248 5.806 1.00 0.00 C ATOM 922 CE LYS A 64 4.119 -2.821 6.817 1.00 0.00 C ATOM 923 NZ LYS A 64 4.889 -1.636 6.348 1.00 0.00 N ATOM 0 H LYS A 64 1.260 -7.239 4.926 1.00 0.00 H new ATOM 0 HA LYS A 64 2.834 -5.132 3.730 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.759 -6.615 6.362 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.156 -5.635 5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.339 -4.522 5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.275 -4.534 7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.536 -3.410 4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.337 -2.448 5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.637 -2.589 7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.803 -3.649 7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.772 -1.559 6.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.112 -1.745 5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.321 -0.776 6.486 1.00 0.00 H new