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 -5:sc= 0.879 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.669 K(o=1.5,f=-1.8) USER MOD Set 2.1: A 38 CYS SG : rot 170:sc= -4.84! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -3.4! K(o=-7.8!,f=-10) USER MOD Set 2.3: A 60 CYS SG : rot 67:sc= 1.55 USER MOD Set 2.4: A 63 CYS SG : rot -32:sc= -1.14 USER MOD Set 3.1: A 23 CYS SG : rot 156:sc= 0.07 USER MOD Set 3.2: A 26 CYS SG : rot -50:sc= -3.16! USER MOD Set 3.3: A 43 CYS SG : rot -142:sc= -0.617 USER MOD Set 3.4: A 46 CYS SG : rot 101:sc= -2.43 USER MOD Single : A 31 GLN : amide:sc= -0.0286 X(o=-0.029,f=-0.11) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -156:sc= -0.0899 (180deg=-0.523) USER MOD Single : A 48 THR OG1 : rot 72:sc= 1.08 USER MOD Single : A 49 GLN : amide:sc= -0.425 X(o=-0.42,f=-0.4) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.682 -5.560 -9.542 1.00 0.00 N ATOM 267 CA VAL A 21 -15.095 -5.727 -8.218 1.00 0.00 C ATOM 268 C VAL A 21 -14.999 -4.393 -7.487 1.00 0.00 C ATOM 269 O VAL A 21 -15.023 -3.330 -8.108 1.00 0.00 O ATOM 270 CB VAL A 21 -13.692 -6.357 -8.301 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.749 -5.458 -9.086 1.00 0.00 C ATOM 272 CG2 VAL A 21 -13.146 -6.627 -6.907 1.00 0.00 C ATOM 0 HA VAL A 21 -15.753 -6.396 -7.663 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.771 -7.309 -8.826 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.763 -5.919 -9.134 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.135 -5.320 -10.096 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.673 -4.490 -8.591 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.154 -7.072 -6.985 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -13.081 -5.690 -6.354 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.811 -7.313 -6.382 1.00 0.00 H new ATOM 282 N ILE A 22 -14.890 -4.455 -6.164 1.00 0.00 N ATOM 283 CA ILE A 22 -14.789 -3.251 -5.348 1.00 0.00 C ATOM 284 C ILE A 22 -13.397 -3.114 -4.742 1.00 0.00 C ATOM 285 O ILE A 22 -12.693 -4.105 -4.544 1.00 0.00 O ATOM 286 CB ILE A 22 -15.832 -3.249 -4.216 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.242 -3.394 -4.792 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.719 -1.974 -3.394 1.00 0.00 C ATOM 289 CD1 ILE A 22 -17.823 -2.095 -5.304 1.00 0.00 C ATOM 0 H ILE A 22 -14.869 -5.326 -5.634 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.980 -2.405 -6.008 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.638 -4.099 -3.562 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.220 -4.118 -5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.900 -3.798 -4.023 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.463 -1.987 -2.598 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.722 -1.909 -2.958 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.891 -1.110 -4.037 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.824 -2.274 -5.697 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.877 -1.374 -4.488 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.187 -1.699 -6.096 1.00 0.00 H new ATOM 301 N CYS A 23 -13.005 -1.879 -4.447 1.00 0.00 N ATOM 302 CA CYS A 23 -11.697 -1.610 -3.861 1.00 0.00 C ATOM 303 C CYS A 23 -11.717 -1.847 -2.354 1.00 0.00 C ATOM 304 O CYS A 23 -12.508 -1.257 -1.618 1.00 0.00 O ATOM 305 CB CYS A 23 -11.270 -0.171 -4.156 1.00 0.00 C ATOM 306 SG CYS A 23 -9.562 0.216 -3.651 1.00 0.00 S ATOM 0 H CYS A 23 -13.575 -1.048 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.978 -2.295 -4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.373 0.015 -5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.951 0.511 -3.647 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.118 1.216 -4.353 1.00 0.00 H new ATOM 311 N PRO A 24 -10.827 -2.733 -1.883 1.00 0.00 N ATOM 312 CA PRO A 24 -10.721 -3.069 -0.460 1.00 0.00 C ATOM 313 C PRO A 24 -10.160 -1.917 0.367 1.00 0.00 C ATOM 314 O PRO A 24 -9.853 -2.081 1.548 1.00 0.00 O ATOM 315 CB PRO A 24 -9.756 -4.257 -0.447 1.00 0.00 C ATOM 316 CG PRO A 24 -8.941 -4.097 -1.684 1.00 0.00 C ATOM 317 CD PRO A 24 -9.854 -3.474 -2.704 1.00 0.00 C ATOM 0 HA PRO A 24 -11.693 -3.288 -0.019 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.129 -4.248 0.444 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.295 -5.205 -0.448 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.072 -3.465 -1.500 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.567 -5.060 -2.032 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.311 -2.812 -3.379 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.341 -4.229 -3.321 1.00 0.00 H new ATOM 325 N ILE A 25 -10.029 -0.753 -0.260 1.00 0.00 N ATOM 326 CA ILE A 25 -9.507 0.426 0.420 1.00 0.00 C ATOM 327 C ILE A 25 -10.577 1.504 0.552 1.00 0.00 C ATOM 328 O ILE A 25 -10.937 1.904 1.659 1.00 0.00 O ATOM 329 CB ILE A 25 -8.292 1.012 -0.324 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.173 -0.027 -0.417 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.799 2.269 0.377 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.921 0.492 -1.090 1.00 0.00 C ATOM 0 H ILE A 25 -10.277 -0.601 -1.238 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.195 0.105 1.414 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.598 1.279 -1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.921 -0.369 0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.538 -0.894 -0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.940 2.672 -0.160 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.597 3.012 0.396 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.507 2.025 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.170 -0.298 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.158 0.807 -2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.531 1.341 -0.528 1.00 0.00 H new ATOM 344 N CYS A 26 -11.084 1.969 -0.585 1.00 0.00 N ATOM 345 CA CYS A 26 -12.115 2.999 -0.598 1.00 0.00 C ATOM 346 C CYS A 26 -13.496 2.385 -0.809 1.00 0.00 C ATOM 347 O CYS A 26 -14.500 3.096 -0.879 1.00 0.00 O ATOM 348 CB CYS A 26 -11.827 4.024 -1.698 1.00 0.00 C ATOM 349 SG CYS A 26 -11.619 3.297 -3.355 1.00 0.00 S ATOM 0 H CYS A 26 -10.797 1.648 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.104 3.501 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.643 4.746 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.923 4.575 -1.439 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.774 2.311 -3.293 1.00 0.00 H new ATOM 354 N LEU A 27 -13.539 1.061 -0.909 1.00 0.00 N ATOM 355 CA LEU A 27 -14.797 0.350 -1.111 1.00 0.00 C ATOM 356 C LEU A 27 -15.549 0.906 -2.316 1.00 0.00 C ATOM 357 O LEU A 27 -16.779 0.867 -2.364 1.00 0.00 O ATOM 358 CB LEU A 27 -15.669 0.450 0.141 1.00 0.00 C ATOM 359 CG LEU A 27 -15.037 -0.045 1.442 1.00 0.00 C ATOM 360 CD1 LEU A 27 -16.008 0.112 2.602 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.598 -1.495 1.303 1.00 0.00 C ATOM 0 H LEU A 27 -12.718 0.458 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.567 -0.698 -1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.959 1.492 0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.585 -0.115 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.156 0.562 1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.540 -0.246 3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.272 1.163 2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.909 -0.469 2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.150 -1.831 2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.463 -2.116 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.866 -1.578 0.500 1.00 0.00 H new ATOM 373 N ASP A 28 -14.803 1.421 -3.287 1.00 0.00 N ATOM 374 CA ASP A 28 -15.399 1.982 -4.493 1.00 0.00 C ATOM 375 C ASP A 28 -15.281 1.008 -5.661 1.00 0.00 C ATOM 376 O ASP A 28 -14.457 0.093 -5.639 1.00 0.00 O ATOM 377 CB ASP A 28 -14.728 3.309 -4.850 1.00 0.00 C ATOM 378 CG ASP A 28 -13.467 3.118 -5.670 1.00 0.00 C ATOM 379 OD1 ASP A 28 -12.910 2.000 -5.650 1.00 0.00 O ATOM 380 OD2 ASP A 28 -13.036 4.086 -6.331 1.00 0.00 O ATOM 0 H ASP A 28 -13.784 1.461 -3.262 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.456 2.160 -4.297 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.430 3.929 -5.407 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.484 3.848 -3.934 1.00 0.00 H new ATOM 385 N ILE A 29 -16.111 1.210 -6.680 1.00 0.00 N ATOM 386 CA ILE A 29 -16.099 0.350 -7.856 1.00 0.00 C ATOM 387 C ILE A 29 -14.742 0.387 -8.551 1.00 0.00 C ATOM 388 O ILE A 29 -14.409 1.357 -9.234 1.00 0.00 O ATOM 389 CB ILE A 29 -17.191 0.758 -8.863 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.572 0.687 -8.208 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.136 -0.134 -10.094 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.647 1.413 -8.985 1.00 0.00 C ATOM 0 H ILE A 29 -16.800 1.962 -6.714 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.298 -0.663 -7.508 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.011 1.787 -9.175 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.859 -0.359 -8.097 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.512 1.110 -7.205 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -17.914 0.167 -10.796 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.160 -0.037 -10.570 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.295 -1.171 -9.799 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.599 1.321 -8.462 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.383 2.467 -9.074 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.735 0.976 -9.979 1.00 0.00 H new ATOM 404 N LEU A 30 -13.964 -0.674 -8.374 1.00 0.00 N ATOM 405 CA LEU A 30 -12.642 -0.765 -8.986 1.00 0.00 C ATOM 406 C LEU A 30 -12.733 -0.621 -10.502 1.00 0.00 C ATOM 407 O LEU A 30 -13.037 -1.582 -11.208 1.00 0.00 O ATOM 408 CB LEU A 30 -11.983 -2.097 -8.628 1.00 0.00 C ATOM 409 CG LEU A 30 -11.159 -2.113 -7.340 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.034 -3.531 -6.803 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.783 -1.508 -7.579 1.00 0.00 C ATOM 0 H LEU A 30 -14.225 -1.484 -7.812 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.032 0.051 -8.598 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.762 -2.855 -8.547 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.336 -2.393 -9.454 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.675 -1.508 -6.594 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.444 -3.522 -5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.027 -3.929 -6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.541 -4.159 -7.545 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.211 -1.528 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.259 -2.085 -8.341 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.892 -0.477 -7.916 1.00 0.00 H new ATOM 423 N GLN A 31 -12.466 0.585 -10.994 1.00 0.00 N ATOM 424 CA GLN A 31 -12.516 0.853 -12.426 1.00 0.00 C ATOM 425 C GLN A 31 -11.356 0.176 -13.148 1.00 0.00 C ATOM 426 O GLN A 31 -11.533 -0.411 -14.216 1.00 0.00 O ATOM 427 CB GLN A 31 -12.484 2.360 -12.686 1.00 0.00 C ATOM 428 CG GLN A 31 -11.206 3.032 -12.210 1.00 0.00 C ATOM 429 CD GLN A 31 -11.255 4.541 -12.343 1.00 0.00 C ATOM 430 OE1 GLN A 31 -12.211 5.183 -11.905 1.00 0.00 O ATOM 431 NE2 GLN A 31 -10.224 5.117 -12.949 1.00 0.00 N ATOM 0 H GLN A 31 -12.213 1.391 -10.422 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.449 0.444 -12.814 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.602 2.539 -13.755 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.336 2.824 -12.189 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -11.028 2.769 -11.167 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.363 2.648 -12.784 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.453 4.547 -13.297 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.203 6.130 -13.067 1.00 0.00 H new ATOM 440 N LYS A 32 -10.168 0.260 -12.558 1.00 0.00 N ATOM 441 CA LYS A 32 -8.978 -0.345 -13.144 1.00 0.00 C ATOM 442 C LYS A 32 -8.178 -1.102 -12.089 1.00 0.00 C ATOM 443 O LYS A 32 -7.357 -0.531 -11.370 1.00 0.00 O ATOM 444 CB LYS A 32 -8.101 0.729 -13.792 1.00 0.00 C ATOM 445 CG LYS A 32 -8.824 1.551 -14.845 1.00 0.00 C ATOM 446 CD LYS A 32 -8.189 2.921 -15.016 1.00 0.00 C ATOM 447 CE LYS A 32 -6.965 2.861 -15.916 1.00 0.00 C ATOM 448 NZ LYS A 32 -7.329 2.974 -17.355 1.00 0.00 N ATOM 0 H LYS A 32 -10.004 0.742 -11.674 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.299 -1.053 -13.909 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.726 1.397 -13.016 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.234 0.252 -14.248 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.808 1.020 -15.797 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.870 1.667 -14.562 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.919 3.611 -15.439 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.905 3.316 -14.040 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.279 3.666 -15.651 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.436 1.923 -15.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.467 2.929 -17.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.963 2.192 -17.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.811 3.880 -17.521 1.00 0.00 H new ATOM 462 N PRO A 33 -8.419 -2.418 -11.993 1.00 0.00 N ATOM 463 CA PRO A 33 -7.729 -3.281 -11.030 1.00 0.00 C ATOM 464 C PRO A 33 -6.257 -3.477 -11.378 1.00 0.00 C ATOM 465 O PRO A 33 -5.917 -3.820 -12.510 1.00 0.00 O ATOM 466 CB PRO A 33 -8.485 -4.607 -11.137 1.00 0.00 C ATOM 467 CG PRO A 33 -9.068 -4.601 -12.508 1.00 0.00 C ATOM 468 CD PRO A 33 -9.384 -3.164 -12.817 1.00 0.00 C ATOM 0 HA PRO A 33 -7.729 -2.854 -10.027 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.817 -5.456 -10.995 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.262 -4.682 -10.377 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.365 -5.011 -13.233 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.966 -5.217 -12.553 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.261 -2.945 -13.878 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.413 -2.914 -12.557 1.00 0.00 H new ATOM 476 N VAL A 34 -5.387 -3.257 -10.397 1.00 0.00 N ATOM 477 CA VAL A 34 -3.952 -3.411 -10.599 1.00 0.00 C ATOM 478 C VAL A 34 -3.370 -4.446 -9.642 1.00 0.00 C ATOM 479 O VAL A 34 -3.271 -4.208 -8.438 1.00 0.00 O ATOM 480 CB VAL A 34 -3.211 -2.075 -10.405 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.708 -2.275 -10.526 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.703 -1.043 -11.409 1.00 0.00 C ATOM 0 H VAL A 34 -5.652 -2.971 -9.454 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.812 -3.750 -11.625 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.424 -1.703 -9.403 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.201 -1.320 -10.386 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.372 -2.979 -9.765 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.472 -2.670 -11.514 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.169 -0.105 -11.258 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.522 -1.405 -12.421 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.771 -0.879 -11.268 1.00 0.00 H new ATOM 492 N THR A 35 -2.985 -5.596 -10.186 1.00 0.00 N ATOM 493 CA THR A 35 -2.413 -6.669 -9.382 1.00 0.00 C ATOM 494 C THR A 35 -0.906 -6.499 -9.231 1.00 0.00 C ATOM 495 O THR A 35 -0.139 -6.857 -10.126 1.00 0.00 O ATOM 496 CB THR A 35 -2.704 -8.050 -9.998 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.108 -8.191 -10.245 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.231 -9.164 -9.077 1.00 0.00 C ATOM 0 H THR A 35 -3.059 -5.808 -11.181 1.00 0.00 H new ATOM 0 HA THR A 35 -2.882 -6.612 -8.400 1.00 0.00 H new ATOM 0 HB THR A 35 -2.161 -8.125 -10.940 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.582 -7.406 -9.898 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.447 -10.130 -9.533 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.157 -9.071 -8.916 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.749 -9.090 -8.121 1.00 0.00 H new ATOM 506 N ILE A 36 -0.488 -5.952 -8.095 1.00 0.00 N ATOM 507 CA ILE A 36 0.929 -5.737 -7.827 1.00 0.00 C ATOM 508 C ILE A 36 1.621 -7.042 -7.448 1.00 0.00 C ATOM 509 O ILE A 36 1.000 -8.105 -7.437 1.00 0.00 O ATOM 510 CB ILE A 36 1.139 -4.711 -6.698 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.693 -5.297 -5.357 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.381 -3.427 -7.001 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.973 -4.390 -4.179 1.00 0.00 C ATOM 0 H ILE A 36 -1.110 -5.650 -7.345 1.00 0.00 H new ATOM 0 HA ILE A 36 1.369 -5.349 -8.746 1.00 0.00 H new ATOM 0 HB ILE A 36 2.201 -4.475 -6.634 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.376 -5.506 -5.398 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.198 -6.250 -5.200 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.539 -2.712 -6.194 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.743 -3.003 -7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.683 -3.645 -7.089 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.631 -4.869 -3.262 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.044 -4.201 -4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.446 -3.446 -4.314 1.00 0.00 H new ATOM 525 N ASP A 37 2.909 -6.953 -7.136 1.00 0.00 N ATOM 526 CA ASP A 37 3.686 -8.127 -6.753 1.00 0.00 C ATOM 527 C ASP A 37 3.045 -8.838 -5.566 1.00 0.00 C ATOM 528 O ASP A 37 2.902 -10.062 -5.564 1.00 0.00 O ATOM 529 CB ASP A 37 5.121 -7.724 -6.408 1.00 0.00 C ATOM 530 CG ASP A 37 5.857 -7.134 -7.595 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.933 -7.809 -8.643 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.356 -5.995 -7.476 1.00 0.00 O ATOM 0 H ASP A 37 3.437 -6.081 -7.141 1.00 0.00 H new ATOM 0 HA ASP A 37 3.703 -8.814 -7.599 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.106 -6.997 -5.596 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.663 -8.597 -6.045 1.00 0.00 H new ATOM 537 N CYS A 38 2.661 -8.065 -4.555 1.00 0.00 N ATOM 538 CA CYS A 38 2.037 -8.621 -3.361 1.00 0.00 C ATOM 539 C CYS A 38 0.999 -9.676 -3.730 1.00 0.00 C ATOM 540 O CYS A 38 0.953 -10.752 -3.135 1.00 0.00 O ATOM 541 CB CYS A 38 1.380 -7.509 -2.539 1.00 0.00 C ATOM 542 SG CYS A 38 -0.365 -7.205 -2.961 1.00 0.00 S ATOM 0 H CYS A 38 2.771 -7.051 -4.540 1.00 0.00 H new ATOM 0 HA CYS A 38 2.815 -9.096 -2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.448 -7.765 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.943 -6.586 -2.680 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.891 -6.406 -2.081 1.00 0.00 H new ATOM 547 N GLY A 39 0.166 -9.360 -4.717 1.00 0.00 N ATOM 548 CA GLY A 39 -0.860 -10.290 -5.150 1.00 0.00 C ATOM 549 C GLY A 39 -2.256 -9.822 -4.790 1.00 0.00 C ATOM 550 O GLY A 39 -3.115 -10.627 -4.427 1.00 0.00 O ATOM 0 H GLY A 39 0.184 -8.476 -5.225 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.792 -10.424 -6.230 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.678 -11.264 -4.696 1.00 0.00 H new ATOM 554 N HIS A 40 -2.484 -8.516 -4.889 1.00 0.00 N ATOM 555 CA HIS A 40 -3.787 -7.942 -4.570 1.00 0.00 C ATOM 556 C HIS A 40 -4.200 -6.916 -5.621 1.00 0.00 C ATOM 557 O HIS A 40 -3.355 -6.328 -6.294 1.00 0.00 O ATOM 558 CB HIS A 40 -3.755 -7.288 -3.188 1.00 0.00 C ATOM 559 CG HIS A 40 -3.703 -8.273 -2.060 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.214 -7.961 -0.810 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.086 -9.570 -2.000 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.296 -9.024 -0.029 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.822 -10.014 -0.728 1.00 0.00 N ATOM 0 H HIS A 40 -1.785 -7.836 -5.187 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.521 -8.748 -4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.887 -6.631 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.639 -6.661 -3.071 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.846 -7.051 -0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.519 -10.148 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.986 -9.075 1.004 1.00 0.00 H new ATOM 571 N ASN A 41 -5.506 -6.708 -5.756 1.00 0.00 N ATOM 572 CA ASN A 41 -6.031 -5.755 -6.727 1.00 0.00 C ATOM 573 C ASN A 41 -6.505 -4.480 -6.035 1.00 0.00 C ATOM 574 O ASN A 41 -7.266 -4.531 -5.068 1.00 0.00 O ATOM 575 CB ASN A 41 -7.185 -6.380 -7.514 1.00 0.00 C ATOM 576 CG ASN A 41 -6.702 -7.355 -8.571 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.370 -6.961 -9.689 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.663 -8.635 -8.220 1.00 0.00 N ATOM 0 H ASN A 41 -6.219 -7.186 -5.206 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.228 -5.497 -7.417 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.853 -6.897 -6.825 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.766 -5.590 -7.990 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.348 -9.338 -8.889 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.948 -8.915 -7.282 1.00 0.00 H new ATOM 585 N PHE A 42 -6.050 -3.337 -6.538 1.00 0.00 N ATOM 586 CA PHE A 42 -6.426 -2.048 -5.968 1.00 0.00 C ATOM 587 C PHE A 42 -6.842 -1.070 -7.064 1.00 0.00 C ATOM 588 O PHE A 42 -6.681 -1.347 -8.253 1.00 0.00 O ATOM 589 CB PHE A 42 -5.265 -1.464 -5.162 1.00 0.00 C ATOM 590 CG PHE A 42 -4.900 -2.283 -3.957 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.724 -2.305 -2.843 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.733 -3.029 -3.937 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.392 -3.058 -1.732 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.396 -3.784 -2.829 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.226 -3.797 -1.725 1.00 0.00 C ATOM 0 H PHE A 42 -5.421 -3.277 -7.339 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.276 -2.206 -5.304 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.392 -1.375 -5.809 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.527 -0.456 -4.840 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.636 -1.727 -2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.079 -3.021 -4.797 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.044 -3.068 -0.871 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.484 -4.363 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.963 -4.384 -0.858 1.00 0.00 H new ATOM 605 N CYS A 43 -7.379 0.074 -6.654 1.00 0.00 N ATOM 606 CA CYS A 43 -7.819 1.094 -7.599 1.00 0.00 C ATOM 607 C CYS A 43 -6.772 2.195 -7.738 1.00 0.00 C ATOM 608 O CYS A 43 -6.184 2.637 -6.750 1.00 0.00 O ATOM 609 CB CYS A 43 -9.151 1.696 -7.147 1.00 0.00 C ATOM 610 SG CYS A 43 -8.981 3.153 -6.067 1.00 0.00 S ATOM 0 H CYS A 43 -7.520 0.318 -5.674 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.953 0.620 -8.571 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.728 1.976 -8.028 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.723 0.932 -6.621 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.904 3.125 -5.152 1.00 0.00 H new ATOM 615 N LEU A 44 -6.545 2.634 -8.971 1.00 0.00 N ATOM 616 CA LEU A 44 -5.569 3.685 -9.241 1.00 0.00 C ATOM 617 C LEU A 44 -5.670 4.801 -8.206 1.00 0.00 C ATOM 618 O LEU A 44 -4.702 5.105 -7.507 1.00 0.00 O ATOM 619 CB LEU A 44 -5.779 4.255 -10.644 1.00 0.00 C ATOM 620 CG LEU A 44 -4.978 5.512 -10.985 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.532 5.156 -11.295 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.611 6.246 -12.158 1.00 0.00 C ATOM 0 H LEU A 44 -7.023 2.279 -9.799 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.573 3.246 -9.179 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.529 3.481 -11.370 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.838 4.479 -10.769 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.990 6.173 -10.119 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.977 6.063 -11.535 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.082 4.675 -10.427 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.499 4.475 -12.145 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.028 7.138 -12.387 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.630 5.591 -13.029 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.630 6.535 -11.899 1.00 0.00 H new ATOM 634 N LYS A 45 -6.848 5.408 -8.111 1.00 0.00 N ATOM 635 CA LYS A 45 -7.078 6.488 -7.159 1.00 0.00 C ATOM 636 C LYS A 45 -6.427 6.178 -5.815 1.00 0.00 C ATOM 637 O LYS A 45 -5.993 7.082 -5.101 1.00 0.00 O ATOM 638 CB LYS A 45 -8.579 6.717 -6.970 1.00 0.00 C ATOM 639 CG LYS A 45 -9.328 6.950 -8.270 1.00 0.00 C ATOM 640 CD LYS A 45 -10.556 7.820 -8.058 1.00 0.00 C ATOM 641 CE LYS A 45 -11.083 8.371 -9.375 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.096 9.269 -10.035 1.00 0.00 N ATOM 0 H LYS A 45 -7.659 5.170 -8.682 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.626 7.395 -7.561 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.009 5.853 -6.463 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.727 7.576 -6.316 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.665 7.425 -8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.629 5.992 -8.695 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.336 7.237 -7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.308 8.645 -7.390 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.326 7.545 -10.043 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.008 8.918 -9.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.594 9.924 -10.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.583 9.812 -9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.421 8.699 -10.583 1.00 0.00 H new ATOM 656 N CYS A 46 -6.361 4.894 -5.478 1.00 0.00 N ATOM 657 CA CYS A 46 -5.761 4.464 -4.220 1.00 0.00 C ATOM 658 C CYS A 46 -4.260 4.244 -4.381 1.00 0.00 C ATOM 659 O CYS A 46 -3.451 5.040 -3.904 1.00 0.00 O ATOM 660 CB CYS A 46 -6.426 3.177 -3.728 1.00 0.00 C ATOM 661 SG CYS A 46 -7.842 3.451 -2.615 1.00 0.00 S ATOM 0 H CYS A 46 -6.715 4.134 -6.058 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.918 5.251 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.762 2.601 -4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.682 2.571 -3.210 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.950 3.302 -3.278 1.00 0.00 H new ATOM 666 N ILE A 47 -3.895 3.159 -5.056 1.00 0.00 N ATOM 667 CA ILE A 47 -2.492 2.835 -5.280 1.00 0.00 C ATOM 668 C ILE A 47 -1.662 4.098 -5.484 1.00 0.00 C ATOM 669 O ILE A 47 -0.526 4.190 -5.019 1.00 0.00 O ATOM 670 CB ILE A 47 -2.315 1.915 -6.502 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.025 0.579 -6.270 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.837 1.692 -6.788 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.107 -0.285 -7.508 1.00 0.00 C ATOM 0 H ILE A 47 -4.552 2.490 -5.457 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.142 2.313 -4.389 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.764 2.398 -7.369 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.501 0.030 -5.488 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.033 0.772 -5.904 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.728 1.040 -7.655 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.357 2.649 -6.992 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.365 1.227 -5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.622 -1.215 -7.269 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.657 0.245 -8.286 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.101 -0.508 -7.863 1.00 0.00 H new ATOM 685 N THR A 48 -2.238 5.072 -6.182 1.00 0.00 N ATOM 686 CA THR A 48 -1.553 6.330 -6.448 1.00 0.00 C ATOM 687 C THR A 48 -1.420 7.162 -5.178 1.00 0.00 C ATOM 688 O THR A 48 -0.321 7.578 -4.811 1.00 0.00 O ATOM 689 CB THR A 48 -2.293 7.158 -7.515 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.577 6.343 -8.658 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.464 8.361 -7.938 1.00 0.00 C ATOM 0 H THR A 48 -3.178 5.013 -6.573 1.00 0.00 H new ATOM 0 HA THR A 48 -0.560 6.077 -6.819 1.00 0.00 H new ATOM 0 HB THR A 48 -3.228 7.515 -7.082 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.289 5.707 -8.437 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.007 8.930 -8.692 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.274 8.995 -7.072 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.515 8.021 -8.354 1.00 0.00 H new ATOM 699 N GLN A 49 -2.545 7.401 -4.511 1.00 0.00 N ATOM 700 CA GLN A 49 -2.552 8.184 -3.281 1.00 0.00 C ATOM 701 C GLN A 49 -1.573 7.608 -2.263 1.00 0.00 C ATOM 702 O GLN A 49 -0.679 8.306 -1.784 1.00 0.00 O ATOM 703 CB GLN A 49 -3.960 8.224 -2.686 1.00 0.00 C ATOM 704 CG GLN A 49 -4.796 9.394 -3.180 1.00 0.00 C ATOM 705 CD GLN A 49 -4.097 10.727 -3.002 1.00 0.00 C ATOM 706 OE1 GLN A 49 -3.957 11.223 -1.883 1.00 0.00 O ATOM 707 NE2 GLN A 49 -3.654 11.315 -4.106 1.00 0.00 N ATOM 0 H GLN A 49 -3.463 7.064 -4.802 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.239 9.199 -3.524 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.474 7.294 -2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.885 8.275 -1.600 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.030 9.249 -4.235 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.744 9.411 -2.643 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.792 10.868 -5.012 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.176 12.214 -4.048 1.00 0.00 H new ATOM 716 N ILE A 50 -1.748 6.332 -1.938 1.00 0.00 N ATOM 717 CA ILE A 50 -0.880 5.662 -0.977 1.00 0.00 C ATOM 718 C ILE A 50 0.573 6.089 -1.159 1.00 0.00 C ATOM 719 O ILE A 50 1.258 6.425 -0.194 1.00 0.00 O ATOM 720 CB ILE A 50 -0.973 4.131 -1.106 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.400 3.659 -0.821 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.011 3.459 -0.160 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.724 2.312 -1.430 1.00 0.00 C ATOM 0 H ILE A 50 -2.483 5.741 -2.326 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.222 5.956 0.016 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.715 3.851 -2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.548 3.606 0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.102 4.400 -1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.067 2.377 -0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.025 3.775 -0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.219 3.743 0.867 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.751 2.041 -1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.609 2.365 -2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.046 1.559 -1.029 1.00 0.00 H new ATOM 840 N LYS A 59 4.039 -0.024 0.514 1.00 0.00 N ATOM 841 CA LYS A 59 3.641 -1.237 1.218 1.00 0.00 C ATOM 842 C LYS A 59 2.137 -1.464 1.103 1.00 0.00 C ATOM 843 O LYS A 59 1.339 -0.645 1.560 1.00 0.00 O ATOM 844 CB LYS A 59 4.044 -1.151 2.692 1.00 0.00 C ATOM 845 CG LYS A 59 5.440 -1.680 2.973 1.00 0.00 C ATOM 846 CD LYS A 59 5.434 -3.184 3.188 1.00 0.00 C ATOM 847 CE LYS A 59 6.826 -3.775 3.032 1.00 0.00 C ATOM 848 NZ LYS A 59 6.878 -5.197 3.472 1.00 0.00 N ATOM 0 HA LYS A 59 4.154 -2.081 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.986 -0.112 3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.325 -1.711 3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 59 6.098 -1.433 2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.846 -1.187 3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.052 -3.409 4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.757 -3.652 2.474 1.00 0.00 H new ATOM 0 HE2 LYS A 59 7.135 -3.706 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.537 -3.189 3.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.844 -5.563 3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.608 -5.260 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.219 -5.762 2.900 1.00 0.00 H new ATOM 862 N CYS A 60 1.757 -2.581 0.492 1.00 0.00 N ATOM 863 CA CYS A 60 0.349 -2.916 0.318 1.00 0.00 C ATOM 864 C CYS A 60 -0.383 -2.902 1.657 1.00 0.00 C ATOM 865 O CYS A 60 0.129 -3.361 2.677 1.00 0.00 O ATOM 866 CB CYS A 60 0.208 -4.292 -0.338 1.00 0.00 C ATOM 867 SG CYS A 60 -1.489 -4.954 -0.319 1.00 0.00 S ATOM 0 H CYS A 60 2.405 -3.270 0.109 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.100 -2.164 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.550 -4.227 -1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.867 -4.995 0.172 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.249 -4.221 -1.077 1.00 0.00 H new ATOM 872 N PRO A 61 -1.610 -2.361 1.654 1.00 0.00 N ATOM 873 CA PRO A 61 -2.440 -2.273 2.859 1.00 0.00 C ATOM 874 C PRO A 61 -2.936 -3.639 3.321 1.00 0.00 C ATOM 875 O PRO A 61 -2.790 -4.001 4.490 1.00 0.00 O ATOM 876 CB PRO A 61 -3.616 -1.398 2.418 1.00 0.00 C ATOM 877 CG PRO A 61 -3.697 -1.589 0.943 1.00 0.00 C ATOM 878 CD PRO A 61 -2.283 -1.793 0.473 1.00 0.00 C ATOM 0 HA PRO A 61 -1.886 -1.870 3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.541 -1.702 2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.449 -0.352 2.673 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.319 -2.449 0.695 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.147 -0.721 0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.237 -2.470 -0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.824 -0.855 0.161 1.00 0.00 H new ATOM 886 N LEU A 62 -3.523 -4.393 2.399 1.00 0.00 N ATOM 887 CA LEU A 62 -4.041 -5.721 2.712 1.00 0.00 C ATOM 888 C LEU A 62 -2.959 -6.593 3.340 1.00 0.00 C ATOM 889 O LEU A 62 -3.165 -7.194 4.395 1.00 0.00 O ATOM 890 CB LEU A 62 -4.582 -6.390 1.447 1.00 0.00 C ATOM 891 CG LEU A 62 -6.070 -6.185 1.164 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.357 -4.726 0.847 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.523 -7.081 0.020 1.00 0.00 C ATOM 0 H LEU A 62 -3.653 -4.108 1.428 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.853 -5.608 3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.016 -6.019 0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.390 -7.461 1.516 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.632 -6.458 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.421 -4.599 0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -6.070 -4.106 1.696 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.786 -4.425 -0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.585 -6.922 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.955 -6.839 -0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.354 -8.124 0.286 1.00 0.00 H new ATOM 905 N CYS A 63 -1.804 -6.658 2.685 1.00 0.00 N ATOM 906 CA CYS A 63 -0.688 -7.455 3.179 1.00 0.00 C ATOM 907 C CYS A 63 0.602 -6.639 3.188 1.00 0.00 C ATOM 908 O CYS A 63 0.794 -5.751 2.357 1.00 0.00 O ATOM 909 CB CYS A 63 -0.506 -8.706 2.317 1.00 0.00 C ATOM 910 SG CYS A 63 0.039 -8.362 0.613 1.00 0.00 S ATOM 0 H CYS A 63 -1.617 -6.168 1.810 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.914 -7.756 4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.223 -9.361 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.449 -9.251 2.282 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.443 -7.218 0.226 1.00 0.00 H new ATOM 915 N LYS A 64 1.483 -6.946 4.134 1.00 0.00 N ATOM 916 CA LYS A 64 2.755 -6.243 4.252 1.00 0.00 C ATOM 917 C LYS A 64 3.834 -6.928 3.419 1.00 0.00 C ATOM 918 O LYS A 64 4.638 -7.702 3.940 1.00 0.00 O ATOM 919 CB LYS A 64 3.191 -6.178 5.717 1.00 0.00 C ATOM 920 CG LYS A 64 2.516 -5.069 6.504 1.00 0.00 C ATOM 921 CD LYS A 64 3.410 -4.552 7.619 1.00 0.00 C ATOM 922 CE LYS A 64 3.517 -5.554 8.758 1.00 0.00 C ATOM 923 NZ LYS A 64 3.920 -4.902 10.035 1.00 0.00 N ATOM 0 H LYS A 64 1.339 -7.677 4.830 1.00 0.00 H new ATOM 0 HA LYS A 64 2.618 -5.229 3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.975 -7.134 6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.271 -6.037 5.760 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.260 -4.249 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.582 -5.439 6.927 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.404 -4.343 7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.013 -3.610 7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.558 -6.054 8.893 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.244 -6.323 8.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.982 -5.619 10.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.847 -4.446 9.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.213 -4.186 10.297 1.00 0.00 H new