USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=10 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 156:sc= -3.36 USER MOD Set 1.2: A 40 HIS : no HD1:sc= -3.88! C(o=-7.7!,f=-12!) USER MOD Set 1.3: A 60 CYS SG : rot 51:sc= 0.148! USER MOD Set 1.4: A 63 CYS SG : rot -33:sc= -0.57 USER MOD Set 2.1: A 35 THR OG1 : rot -11:sc= 1.14 USER MOD Set 2.2: A 41 ASN : amide:sc= 1.1 K(o=2.2,f=1.6) USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= -0.414 USER MOD Set 3.2: A 26 CYS SG : rot -56:sc= 0.0819 USER MOD Set 3.3: A 43 CYS SG : rot -142:sc= -0.22 USER MOD Set 3.4: A 46 CYS SG : rot 101:sc= -3.77 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) 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 76:sc= 0.157 USER MOD Single : A 49 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.33) USER MOD Single : A 59 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.13) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.658 -6.370 -8.946 1.00 0.00 N ATOM 267 CA VAL A 21 -14.823 -6.290 -7.754 1.00 0.00 C ATOM 268 C VAL A 21 -14.769 -4.866 -7.215 1.00 0.00 C ATOM 269 O VAL A 21 -14.798 -3.900 -7.979 1.00 0.00 O ATOM 270 CB VAL A 21 -13.389 -6.774 -8.041 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.719 -5.877 -9.070 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.577 -6.823 -6.755 1.00 0.00 C ATOM 0 HA VAL A 21 -15.276 -6.941 -7.006 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.439 -7.783 -8.451 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.707 -6.234 -9.260 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.291 -5.897 -9.998 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.678 -4.856 -8.691 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.566 -7.167 -6.976 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.533 -5.827 -6.314 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.049 -7.510 -6.053 1.00 0.00 H new ATOM 282 N ILE A 22 -14.689 -4.741 -5.894 1.00 0.00 N ATOM 283 CA ILE A 22 -14.630 -3.434 -5.253 1.00 0.00 C ATOM 284 C ILE A 22 -13.287 -3.222 -4.561 1.00 0.00 C ATOM 285 O ILE A 22 -12.630 -4.179 -4.150 1.00 0.00 O ATOM 286 CB ILE A 22 -15.759 -3.261 -4.220 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.107 -3.637 -4.839 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.789 -1.831 -3.702 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.227 -3.745 -3.828 1.00 0.00 C ATOM 0 H ILE A 22 -14.664 -5.529 -5.247 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.753 -2.691 -6.041 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.567 -3.927 -3.379 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.375 -2.891 -5.587 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.006 -4.589 -5.360 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.592 -1.725 -2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.836 -1.595 -3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.960 -1.147 -4.533 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.152 -4.014 -4.337 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.981 -4.511 -3.093 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.356 -2.787 -3.324 1.00 0.00 H new ATOM 301 N CYS A 23 -12.886 -1.961 -4.433 1.00 0.00 N ATOM 302 CA CYS A 23 -11.623 -1.622 -3.789 1.00 0.00 C ATOM 303 C CYS A 23 -11.733 -1.751 -2.273 1.00 0.00 C ATOM 304 O CYS A 23 -12.522 -1.065 -1.622 1.00 0.00 O ATOM 305 CB CYS A 23 -11.204 -0.198 -4.162 1.00 0.00 C ATOM 306 SG CYS A 23 -9.522 0.247 -3.619 1.00 0.00 S ATOM 0 H CYS A 23 -13.418 -1.157 -4.767 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.865 -2.322 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.267 -0.083 -5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.913 0.505 -3.725 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.105 1.275 -4.297 1.00 0.00 H new ATOM 311 N PRO A 24 -10.924 -2.652 -1.696 1.00 0.00 N ATOM 312 CA PRO A 24 -10.911 -2.892 -0.250 1.00 0.00 C ATOM 313 C PRO A 24 -10.322 -1.719 0.527 1.00 0.00 C ATOM 314 O PRO A 24 -10.167 -1.786 1.747 1.00 0.00 O ATOM 315 CB PRO A 24 -10.022 -4.130 -0.104 1.00 0.00 C ATOM 316 CG PRO A 24 -9.138 -4.105 -1.303 1.00 0.00 C ATOM 317 CD PRO A 24 -9.959 -3.504 -2.410 1.00 0.00 C ATOM 0 HA PRO A 24 -11.916 -3.022 0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.441 -4.094 0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.617 -5.043 -0.070 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.243 -3.513 -1.115 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.806 -5.110 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.343 -2.924 -3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.460 -4.271 -3.000 1.00 0.00 H new ATOM 325 N ILE A 25 -9.996 -0.647 -0.186 1.00 0.00 N ATOM 326 CA ILE A 25 -9.426 0.541 0.438 1.00 0.00 C ATOM 327 C ILE A 25 -10.471 1.642 0.582 1.00 0.00 C ATOM 328 O ILE A 25 -10.682 2.174 1.672 1.00 0.00 O ATOM 329 CB ILE A 25 -8.233 1.084 -0.370 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.117 0.040 -0.437 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.720 2.377 0.246 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.930 0.476 -1.268 1.00 0.00 C ATOM 0 H ILE A 25 -10.117 -0.576 -1.196 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.079 0.242 1.427 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.568 1.296 -1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.779 -0.184 0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.520 -0.884 -0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.877 2.748 -0.337 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.517 3.121 0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.399 2.189 1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.178 -0.313 -1.271 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.254 0.672 -2.290 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.502 1.383 -0.842 1.00 0.00 H new ATOM 344 N CYS A 26 -11.126 1.977 -0.525 1.00 0.00 N ATOM 345 CA CYS A 26 -12.151 3.013 -0.523 1.00 0.00 C ATOM 346 C CYS A 26 -13.544 2.401 -0.636 1.00 0.00 C ATOM 347 O CYS A 26 -14.546 3.048 -0.328 1.00 0.00 O ATOM 348 CB CYS A 26 -11.918 3.993 -1.675 1.00 0.00 C ATOM 349 SG CYS A 26 -11.791 3.200 -3.311 1.00 0.00 S ATOM 0 H CYS A 26 -10.965 1.545 -1.435 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.085 3.551 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.735 4.714 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.003 4.553 -1.482 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.844 2.309 -3.289 1.00 0.00 H new ATOM 354 N LEU A 27 -13.599 1.149 -1.079 1.00 0.00 N ATOM 355 CA LEU A 27 -14.869 0.448 -1.232 1.00 0.00 C ATOM 356 C LEU A 27 -15.662 1.007 -2.409 1.00 0.00 C ATOM 357 O LEU A 27 -16.878 1.177 -2.327 1.00 0.00 O ATOM 358 CB LEU A 27 -15.694 0.559 0.051 1.00 0.00 C ATOM 359 CG LEU A 27 -14.928 0.369 1.361 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.751 0.866 2.538 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.551 -1.094 1.550 1.00 0.00 C ATOM 0 H LEU A 27 -12.780 0.599 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.654 -0.602 -1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.169 1.540 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.493 -0.181 0.010 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.011 0.957 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.189 0.722 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.970 1.926 2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.685 0.307 2.591 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.007 -1.211 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.455 -1.702 1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.921 -1.417 0.721 1.00 0.00 H new ATOM 373 N ASP A 28 -14.964 1.289 -3.504 1.00 0.00 N ATOM 374 CA ASP A 28 -15.603 1.826 -4.700 1.00 0.00 C ATOM 375 C ASP A 28 -15.369 0.911 -5.898 1.00 0.00 C ATOM 376 O ASP A 28 -14.297 0.323 -6.043 1.00 0.00 O ATOM 377 CB ASP A 28 -15.071 3.228 -5.002 1.00 0.00 C ATOM 378 CG ASP A 28 -15.439 4.231 -3.927 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.647 4.389 -3.651 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.519 4.859 -3.361 1.00 0.00 O ATOM 0 H ASP A 28 -13.956 1.155 -3.588 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.675 1.885 -4.514 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.986 3.188 -5.102 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.467 3.565 -5.960 1.00 0.00 H new ATOM 385 N ILE A 29 -16.380 0.795 -6.753 1.00 0.00 N ATOM 386 CA ILE A 29 -16.284 -0.049 -7.938 1.00 0.00 C ATOM 387 C ILE A 29 -14.934 0.121 -8.626 1.00 0.00 C ATOM 388 O ILE A 29 -14.675 1.141 -9.266 1.00 0.00 O ATOM 389 CB ILE A 29 -17.405 0.267 -8.946 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.776 0.029 -8.309 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.243 -0.579 -10.200 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.925 0.570 -9.129 1.00 0.00 C ATOM 0 H ILE A 29 -17.274 1.274 -6.647 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.390 -1.080 -7.601 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.334 1.317 -9.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.918 -1.042 -8.161 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.795 0.492 -7.322 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.042 -0.345 -10.903 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.279 -0.364 -10.662 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.291 -1.635 -9.935 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.865 0.366 -8.617 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.807 1.646 -9.255 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.932 0.089 -10.107 1.00 0.00 H new ATOM 404 N LEU A 30 -14.077 -0.885 -8.492 1.00 0.00 N ATOM 405 CA LEU A 30 -12.753 -0.849 -9.102 1.00 0.00 C ATOM 406 C LEU A 30 -12.856 -0.721 -10.619 1.00 0.00 C ATOM 407 O LEU A 30 -12.912 -1.722 -11.332 1.00 0.00 O ATOM 408 CB LEU A 30 -11.966 -2.109 -8.737 1.00 0.00 C ATOM 409 CG LEU A 30 -11.145 -2.038 -7.449 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.004 -3.420 -6.829 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.776 -1.432 -7.722 1.00 0.00 C ATOM 0 H LEU A 30 -14.276 -1.736 -7.966 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.226 0.024 -8.717 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.667 -2.939 -8.652 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.292 -2.344 -9.561 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.670 -1.396 -6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.417 -3.350 -5.913 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.992 -3.817 -6.597 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.502 -4.085 -7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.205 -1.389 -6.794 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.244 -2.047 -8.447 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.897 -0.425 -8.120 1.00 0.00 H new ATOM 423 N GLN A 31 -12.878 0.516 -11.103 1.00 0.00 N ATOM 424 CA GLN A 31 -12.972 0.774 -12.535 1.00 0.00 C ATOM 425 C GLN A 31 -11.757 0.217 -13.270 1.00 0.00 C ATOM 426 O GLN A 31 -11.880 -0.345 -14.359 1.00 0.00 O ATOM 427 CB GLN A 31 -13.097 2.276 -12.798 1.00 0.00 C ATOM 428 CG GLN A 31 -13.638 2.609 -14.178 1.00 0.00 C ATOM 429 CD GLN A 31 -14.361 3.941 -14.216 1.00 0.00 C ATOM 430 OE1 GLN A 31 -13.805 4.951 -14.647 1.00 0.00 O ATOM 431 NE2 GLN A 31 -15.610 3.950 -13.763 1.00 0.00 N ATOM 0 H GLN A 31 -12.832 1.355 -10.525 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.863 0.271 -12.911 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.751 2.715 -12.045 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.118 2.740 -12.679 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.815 2.626 -14.892 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.320 1.821 -14.497 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -16.032 3.089 -13.415 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -16.147 4.817 -13.764 1.00 0.00 H new ATOM 440 N LYS A 32 -10.583 0.376 -12.668 1.00 0.00 N ATOM 441 CA LYS A 32 -9.345 -0.112 -13.263 1.00 0.00 C ATOM 442 C LYS A 32 -8.497 -0.846 -12.230 1.00 0.00 C ATOM 443 O LYS A 32 -7.617 -0.269 -11.590 1.00 0.00 O ATOM 444 CB LYS A 32 -8.549 1.052 -13.859 1.00 0.00 C ATOM 445 CG LYS A 32 -9.041 1.488 -15.228 1.00 0.00 C ATOM 446 CD LYS A 32 -8.402 2.797 -15.659 1.00 0.00 C ATOM 447 CE LYS A 32 -8.920 3.968 -14.837 1.00 0.00 C ATOM 448 NZ LYS A 32 -8.526 5.277 -15.427 1.00 0.00 N ATOM 0 H LYS A 32 -10.463 0.840 -11.767 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.604 -0.812 -14.057 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.598 1.901 -13.177 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.501 0.763 -13.934 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.815 0.713 -15.961 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.125 1.601 -15.207 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.319 2.727 -15.552 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.608 2.973 -16.715 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.007 3.912 -14.770 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.534 3.897 -13.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.898 6.049 -14.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.489 5.341 -15.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.916 5.356 -16.388 1.00 0.00 H new ATOM 462 N PRO A 33 -8.764 -2.150 -12.062 1.00 0.00 N ATOM 463 CA PRO A 33 -8.034 -2.991 -11.109 1.00 0.00 C ATOM 464 C PRO A 33 -6.593 -3.241 -11.541 1.00 0.00 C ATOM 465 O PRO A 33 -6.342 -3.770 -12.624 1.00 0.00 O ATOM 466 CB PRO A 33 -8.828 -4.300 -11.111 1.00 0.00 C ATOM 467 CG PRO A 33 -9.498 -4.334 -12.441 1.00 0.00 C ATOM 468 CD PRO A 33 -9.798 -2.903 -12.791 1.00 0.00 C ATOM 0 HA PRO A 33 -7.959 -2.523 -10.127 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.173 -5.161 -10.975 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.556 -4.323 -10.300 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.853 -4.792 -13.191 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.412 -4.926 -12.402 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.738 -2.731 -13.866 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.801 -2.614 -12.478 1.00 0.00 H new ATOM 476 N VAL A 34 -5.649 -2.857 -10.688 1.00 0.00 N ATOM 477 CA VAL A 34 -4.233 -3.042 -10.981 1.00 0.00 C ATOM 478 C VAL A 34 -3.613 -4.089 -10.063 1.00 0.00 C ATOM 479 O VAL A 34 -3.677 -3.974 -8.838 1.00 0.00 O ATOM 480 CB VAL A 34 -3.453 -1.721 -10.835 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.970 -1.947 -11.086 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.008 -0.668 -11.781 1.00 0.00 C ATOM 0 H VAL A 34 -5.839 -2.416 -9.788 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.166 -3.384 -12.014 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.573 -1.358 -9.814 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.435 -1.003 -10.979 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.584 -2.667 -10.364 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.826 -2.333 -12.095 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.446 0.258 -11.665 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.920 -1.020 -12.809 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.057 -0.487 -11.549 1.00 0.00 H new ATOM 492 N THR A 35 -3.012 -5.112 -10.662 1.00 0.00 N ATOM 493 CA THR A 35 -2.380 -6.181 -9.899 1.00 0.00 C ATOM 494 C THR A 35 -0.899 -5.898 -9.676 1.00 0.00 C ATOM 495 O THR A 35 -0.167 -5.596 -10.619 1.00 0.00 O ATOM 496 CB THR A 35 -2.530 -7.541 -10.607 1.00 0.00 C ATOM 497 OG1 THR A 35 -3.903 -7.769 -10.944 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.026 -8.671 -9.722 1.00 0.00 C ATOM 0 H THR A 35 -2.950 -5.223 -11.674 1.00 0.00 H new ATOM 0 HA THR A 35 -2.888 -6.223 -8.935 1.00 0.00 H new ATOM 0 HB THR A 35 -1.931 -7.519 -11.518 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.464 -7.097 -10.503 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.142 -9.621 -10.243 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.973 -8.510 -9.491 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.601 -8.692 -8.796 1.00 0.00 H new ATOM 506 N ILE A 36 -0.464 -5.997 -8.425 1.00 0.00 N ATOM 507 CA ILE A 36 0.931 -5.753 -8.080 1.00 0.00 C ATOM 508 C ILE A 36 1.654 -7.056 -7.759 1.00 0.00 C ATOM 509 O ILE A 36 1.066 -8.136 -7.820 1.00 0.00 O ATOM 510 CB ILE A 36 1.055 -4.800 -6.877 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.153 -5.268 -5.732 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.702 -3.378 -7.288 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.198 -4.365 -4.520 1.00 0.00 C ATOM 0 H ILE A 36 -1.057 -6.245 -7.633 1.00 0.00 H new ATOM 0 HA ILE A 36 1.394 -5.288 -8.950 1.00 0.00 H new ATOM 0 HB ILE A 36 2.088 -4.811 -6.529 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.874 -5.329 -6.091 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.448 -6.275 -5.436 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.795 -2.717 -6.426 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.381 -3.047 -8.074 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.323 -3.350 -7.658 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.465 -4.758 -3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.217 -4.323 -4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.126 -3.363 -4.801 1.00 0.00 H new ATOM 525 N ASP A 37 2.933 -6.947 -7.415 1.00 0.00 N ATOM 526 CA ASP A 37 3.737 -8.117 -7.080 1.00 0.00 C ATOM 527 C ASP A 37 3.018 -8.998 -6.063 1.00 0.00 C ATOM 528 O ASP A 37 2.991 -10.222 -6.194 1.00 0.00 O ATOM 529 CB ASP A 37 5.097 -7.687 -6.529 1.00 0.00 C ATOM 530 CG ASP A 37 6.053 -7.251 -7.623 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.948 -6.092 -8.074 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.905 -8.070 -8.027 1.00 0.00 O ATOM 0 H ASP A 37 3.435 -6.061 -7.361 1.00 0.00 H new ATOM 0 HA ASP A 37 3.889 -8.695 -7.991 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.958 -6.867 -5.824 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.539 -8.514 -5.973 1.00 0.00 H new ATOM 537 N CYS A 38 2.437 -8.367 -5.048 1.00 0.00 N ATOM 538 CA CYS A 38 1.718 -9.092 -4.007 1.00 0.00 C ATOM 539 C CYS A 38 0.504 -9.813 -4.585 1.00 0.00 C ATOM 540 O CYS A 38 0.098 -10.863 -4.089 1.00 0.00 O ATOM 541 CB CYS A 38 1.276 -8.133 -2.900 1.00 0.00 C ATOM 542 SG CYS A 38 -0.359 -7.381 -3.178 1.00 0.00 S ATOM 0 H CYS A 38 2.450 -7.355 -4.924 1.00 0.00 H new ATOM 0 HA CYS A 38 2.394 -9.836 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.260 -8.671 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.017 -7.340 -2.804 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.872 -7.024 -2.038 1.00 0.00 H new ATOM 547 N GLY A 39 -0.071 -9.242 -5.639 1.00 0.00 N ATOM 548 CA GLY A 39 -1.232 -9.843 -6.268 1.00 0.00 C ATOM 549 C GLY A 39 -2.495 -9.034 -6.047 1.00 0.00 C ATOM 550 O GLY A 39 -3.234 -8.753 -6.991 1.00 0.00 O ATOM 0 H GLY A 39 0.247 -8.373 -6.069 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.051 -9.943 -7.338 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.375 -10.849 -5.874 1.00 0.00 H new ATOM 554 N HIS A 40 -2.745 -8.660 -4.796 1.00 0.00 N ATOM 555 CA HIS A 40 -3.929 -7.880 -4.454 1.00 0.00 C ATOM 556 C HIS A 40 -4.204 -6.817 -5.514 1.00 0.00 C ATOM 557 O HIS A 40 -3.280 -6.277 -6.119 1.00 0.00 O ATOM 558 CB HIS A 40 -3.752 -7.218 -3.086 1.00 0.00 C ATOM 559 CG HIS A 40 -3.633 -8.197 -1.959 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.076 -7.875 -0.739 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.005 -9.495 -1.870 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.109 -8.934 0.050 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.669 -9.931 -0.612 1.00 0.00 N ATOM 0 H HIS A 40 -2.144 -8.884 -4.003 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.781 -8.558 -4.414 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.861 -6.591 -3.107 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.600 -6.560 -2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.478 -10.080 -2.645 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.741 -8.977 1.064 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.826 -10.871 -0.248 1.00 0.00 H new ATOM 571 N ASN A 41 -5.482 -6.525 -5.733 1.00 0.00 N ATOM 572 CA ASN A 41 -5.879 -5.528 -6.721 1.00 0.00 C ATOM 573 C ASN A 41 -6.413 -4.271 -6.042 1.00 0.00 C ATOM 574 O ASN A 41 -7.236 -4.347 -5.129 1.00 0.00 O ATOM 575 CB ASN A 41 -6.942 -6.105 -7.659 1.00 0.00 C ATOM 576 CG ASN A 41 -6.342 -6.967 -8.752 1.00 0.00 C ATOM 577 OD1 ASN A 41 -5.819 -6.457 -9.743 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.415 -8.281 -8.577 1.00 0.00 N ATOM 0 H ASN A 41 -6.260 -6.964 -5.240 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.997 -5.258 -7.303 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.650 -6.698 -7.080 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.505 -5.289 -8.112 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.028 -8.911 -9.280 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.858 -8.660 -7.740 1.00 0.00 H new ATOM 585 N PHE A 42 -5.939 -3.114 -6.493 1.00 0.00 N ATOM 586 CA PHE A 42 -6.367 -1.840 -5.929 1.00 0.00 C ATOM 587 C PHE A 42 -6.809 -0.879 -7.029 1.00 0.00 C ATOM 588 O PHE A 42 -6.569 -1.120 -8.213 1.00 0.00 O ATOM 589 CB PHE A 42 -5.235 -1.212 -5.113 1.00 0.00 C ATOM 590 CG PHE A 42 -4.805 -2.049 -3.942 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.675 -2.294 -2.892 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.530 -2.591 -3.892 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.282 -3.064 -1.813 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.132 -3.362 -2.816 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.009 -3.598 -1.775 1.00 0.00 C ATOM 0 H PHE A 42 -5.258 -3.033 -7.248 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.216 -2.030 -5.273 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.377 -1.045 -5.765 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.556 -0.235 -4.753 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.672 -1.879 -2.917 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.840 -2.409 -4.703 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.970 -3.248 -1.001 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.136 -3.780 -2.789 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.700 -4.199 -0.933 1.00 0.00 H new ATOM 605 N CYS A 43 -7.457 0.210 -6.630 1.00 0.00 N ATOM 606 CA CYS A 43 -7.935 1.208 -7.580 1.00 0.00 C ATOM 607 C CYS A 43 -6.934 2.352 -7.716 1.00 0.00 C ATOM 608 O CYS A 43 -6.386 2.834 -6.724 1.00 0.00 O ATOM 609 CB CYS A 43 -9.293 1.754 -7.138 1.00 0.00 C ATOM 610 SG CYS A 43 -9.190 3.211 -6.049 1.00 0.00 S ATOM 0 H CYS A 43 -7.663 0.424 -5.654 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.044 0.726 -8.552 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.873 2.016 -8.023 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.839 0.965 -6.621 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.113 3.137 -5.137 1.00 0.00 H new ATOM 615 N LEU A 44 -6.700 2.782 -8.951 1.00 0.00 N ATOM 616 CA LEU A 44 -5.766 3.870 -9.219 1.00 0.00 C ATOM 617 C LEU A 44 -5.875 4.955 -8.153 1.00 0.00 C ATOM 618 O LEU A 44 -4.935 5.191 -7.393 1.00 0.00 O ATOM 619 CB LEU A 44 -6.031 4.468 -10.602 1.00 0.00 C ATOM 620 CG LEU A 44 -4.935 5.374 -11.162 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.697 4.562 -11.510 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.440 6.129 -12.383 1.00 0.00 C ATOM 0 H LEU A 44 -7.144 2.394 -9.783 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.755 3.463 -9.195 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.193 3.650 -11.304 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.959 5.038 -10.558 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.664 6.101 -10.396 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.927 5.224 -11.907 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.323 4.067 -10.614 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.952 3.812 -12.259 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.647 6.769 -12.769 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.739 5.418 -13.153 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.297 6.742 -12.103 1.00 0.00 H new ATOM 634 N LYS A 45 -7.028 5.613 -8.102 1.00 0.00 N ATOM 635 CA LYS A 45 -7.263 6.672 -7.127 1.00 0.00 C ATOM 636 C LYS A 45 -6.588 6.348 -5.798 1.00 0.00 C ATOM 637 O LYS A 45 -6.085 7.238 -5.112 1.00 0.00 O ATOM 638 CB LYS A 45 -8.765 6.873 -6.913 1.00 0.00 C ATOM 639 CG LYS A 45 -9.539 7.093 -8.202 1.00 0.00 C ATOM 640 CD LYS A 45 -10.771 7.951 -7.972 1.00 0.00 C ATOM 641 CE LYS A 45 -11.331 8.485 -9.282 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.676 9.760 -9.686 1.00 0.00 N ATOM 0 H LYS A 45 -7.815 5.432 -8.725 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.832 7.593 -7.518 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.170 6.001 -6.400 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.919 7.729 -6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.893 7.572 -8.938 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.837 6.130 -8.617 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.534 7.364 -7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.518 8.784 -7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.192 7.741 -10.066 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.404 8.644 -9.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.085 10.091 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.830 10.478 -8.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.655 9.602 -9.808 1.00 0.00 H new ATOM 656 N CYS A 46 -6.580 5.068 -5.441 1.00 0.00 N ATOM 657 CA CYS A 46 -5.966 4.625 -4.195 1.00 0.00 C ATOM 658 C CYS A 46 -4.460 4.444 -4.364 1.00 0.00 C ATOM 659 O CYS A 46 -3.668 5.209 -3.814 1.00 0.00 O ATOM 660 CB CYS A 46 -6.599 3.313 -3.728 1.00 0.00 C ATOM 661 SG CYS A 46 -8.019 3.529 -2.607 1.00 0.00 S ATOM 0 H CYS A 46 -6.992 4.319 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.139 5.393 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.922 2.747 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.840 2.715 -3.224 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.125 3.367 -3.271 1.00 0.00 H new ATOM 666 N ILE A 47 -4.075 3.428 -5.129 1.00 0.00 N ATOM 667 CA ILE A 47 -2.665 3.148 -5.371 1.00 0.00 C ATOM 668 C ILE A 47 -1.873 4.437 -5.563 1.00 0.00 C ATOM 669 O ILE A 47 -0.830 4.637 -4.940 1.00 0.00 O ATOM 670 CB ILE A 47 -2.474 2.253 -6.610 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.133 0.890 -6.388 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.994 2.087 -6.921 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.137 0.012 -7.620 1.00 0.00 C ATOM 0 H ILE A 47 -4.719 2.786 -5.591 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.292 2.623 -4.492 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.953 2.733 -7.464 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.612 0.371 -5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.160 1.042 -6.057 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.876 1.452 -7.799 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.552 3.064 -7.117 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.493 1.626 -6.070 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.620 -0.938 -7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.683 0.511 -8.421 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.111 -0.171 -7.940 1.00 0.00 H new ATOM 685 N THR A 48 -2.377 5.311 -6.429 1.00 0.00 N ATOM 686 CA THR A 48 -1.717 6.582 -6.703 1.00 0.00 C ATOM 687 C THR A 48 -1.659 7.452 -5.452 1.00 0.00 C ATOM 688 O THR A 48 -0.579 7.819 -4.991 1.00 0.00 O ATOM 689 CB THR A 48 -2.437 7.358 -7.822 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.729 6.483 -8.916 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.585 8.521 -8.308 1.00 0.00 C ATOM 0 H THR A 48 -3.240 5.162 -6.952 1.00 0.00 H new ATOM 0 HA THR A 48 -0.703 6.349 -7.027 1.00 0.00 H new ATOM 0 HB THR A 48 -3.368 7.755 -7.418 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.495 5.917 -8.687 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.114 9.054 -9.098 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.390 9.201 -7.479 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.640 8.142 -8.696 1.00 0.00 H new ATOM 699 N GLN A 49 -2.828 7.777 -4.909 1.00 0.00 N ATOM 700 CA GLN A 49 -2.908 8.604 -3.711 1.00 0.00 C ATOM 701 C GLN A 49 -1.812 8.233 -2.718 1.00 0.00 C ATOM 702 O GLN A 49 -1.014 9.080 -2.315 1.00 0.00 O ATOM 703 CB GLN A 49 -4.281 8.453 -3.052 1.00 0.00 C ATOM 704 CG GLN A 49 -5.319 9.431 -3.578 1.00 0.00 C ATOM 705 CD GLN A 49 -6.691 9.208 -2.973 1.00 0.00 C ATOM 706 OE1 GLN A 49 -6.819 8.948 -1.776 1.00 0.00 O ATOM 707 NE2 GLN A 49 -7.726 9.309 -3.798 1.00 0.00 N ATOM 0 H GLN A 49 -3.731 7.481 -5.279 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.767 9.643 -4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.640 7.436 -3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.176 8.592 -1.976 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.994 10.449 -3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.385 9.337 -4.662 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.574 9.526 -4.783 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -8.673 9.169 -3.447 1.00 0.00 H new ATOM 716 N ILE A 50 -1.778 6.964 -2.328 1.00 0.00 N ATOM 717 CA ILE A 50 -0.779 6.481 -1.383 1.00 0.00 C ATOM 718 C ILE A 50 0.584 7.109 -1.656 1.00 0.00 C ATOM 719 O ILE A 50 1.281 7.530 -0.734 1.00 0.00 O ATOM 720 CB ILE A 50 -0.645 4.948 -1.439 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.975 4.285 -1.075 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.460 4.478 -0.505 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.091 2.857 -1.561 1.00 0.00 C ATOM 0 H ILE A 50 -2.431 6.251 -2.652 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.119 6.772 -0.389 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.382 4.658 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.096 4.303 0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.791 4.871 -1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.542 3.392 -0.556 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.406 4.928 -0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.224 4.776 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.059 2.450 -1.268 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.002 2.834 -2.647 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.296 2.257 -1.119 1.00 0.00 H new ATOM 840 N LYS A 59 4.413 0.237 -0.406 1.00 0.00 N ATOM 841 CA LYS A 59 4.008 -1.043 0.164 1.00 0.00 C ATOM 842 C LYS A 59 2.513 -1.276 -0.029 1.00 0.00 C ATOM 843 O LYS A 59 1.771 -0.357 -0.375 1.00 0.00 O ATOM 844 CB LYS A 59 4.355 -1.093 1.654 1.00 0.00 C ATOM 845 CG LYS A 59 3.552 -0.118 2.498 1.00 0.00 C ATOM 846 CD LYS A 59 4.021 -0.115 3.943 1.00 0.00 C ATOM 847 CE LYS A 59 3.334 -1.203 4.755 1.00 0.00 C ATOM 848 NZ LYS A 59 3.792 -1.211 6.172 1.00 0.00 N ATOM 0 HA LYS A 59 4.551 -1.832 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.187 -2.105 2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.417 -0.880 1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.644 0.886 2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.496 -0.384 2.458 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.101 -0.262 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.817 0.858 4.391 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.255 -1.053 4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.534 -2.174 4.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.185 -1.846 6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.776 -1.545 6.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.735 -0.248 6.561 1.00 0.00 H new ATOM 862 N CYS A 60 2.078 -2.511 0.197 1.00 0.00 N ATOM 863 CA CYS A 60 0.672 -2.866 0.049 1.00 0.00 C ATOM 864 C CYS A 60 -0.058 -2.768 1.386 1.00 0.00 C ATOM 865 O CYS A 60 0.446 -3.186 2.429 1.00 0.00 O ATOM 866 CB CYS A 60 0.538 -4.282 -0.514 1.00 0.00 C ATOM 867 SG CYS A 60 -1.176 -4.896 -0.583 1.00 0.00 S ATOM 0 H CYS A 60 2.680 -3.283 0.484 1.00 0.00 H new ATOM 0 HA CYS A 60 0.217 -2.161 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.961 -4.304 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.132 -4.962 0.097 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.929 -4.016 -1.173 1.00 0.00 H new ATOM 872 N PRO A 61 -1.273 -2.202 1.356 1.00 0.00 N ATOM 873 CA PRO A 61 -2.099 -2.036 2.556 1.00 0.00 C ATOM 874 C PRO A 61 -2.623 -3.366 3.088 1.00 0.00 C ATOM 875 O PRO A 61 -2.566 -3.632 4.289 1.00 0.00 O ATOM 876 CB PRO A 61 -3.257 -1.160 2.072 1.00 0.00 C ATOM 877 CG PRO A 61 -3.344 -1.423 0.608 1.00 0.00 C ATOM 878 CD PRO A 61 -1.936 -1.681 0.149 1.00 0.00 C ATOM 0 HA PRO A 61 -1.535 -1.602 3.382 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.188 -1.419 2.577 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.068 -0.106 2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.985 -2.281 0.403 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.775 -0.570 0.083 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.906 -2.401 -0.669 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.457 -0.770 -0.211 1.00 0.00 H new ATOM 886 N LEU A 62 -3.133 -4.198 2.186 1.00 0.00 N ATOM 887 CA LEU A 62 -3.667 -5.501 2.565 1.00 0.00 C ATOM 888 C LEU A 62 -2.584 -6.372 3.193 1.00 0.00 C ATOM 889 O LEU A 62 -2.784 -6.959 4.257 1.00 0.00 O ATOM 890 CB LEU A 62 -4.259 -6.206 1.343 1.00 0.00 C ATOM 891 CG LEU A 62 -5.673 -5.782 0.943 1.00 0.00 C ATOM 892 CD1 LEU A 62 -5.957 -6.167 -0.501 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.701 -6.406 1.875 1.00 0.00 C ATOM 0 H LEU A 62 -3.188 -3.993 1.188 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.453 -5.343 3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.597 -6.036 0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.263 -7.279 1.534 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.745 -4.698 1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.967 -5.858 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.241 -5.672 -1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.867 -7.247 -0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.701 -6.093 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.629 -7.492 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.510 -6.080 2.898 1.00 0.00 H new ATOM 905 N CYS A 63 -1.436 -6.450 2.529 1.00 0.00 N ATOM 906 CA CYS A 63 -0.319 -7.248 3.022 1.00 0.00 C ATOM 907 C CYS A 63 0.955 -6.412 3.096 1.00 0.00 C ATOM 908 O CYS A 63 1.169 -5.511 2.284 1.00 0.00 O ATOM 909 CB CYS A 63 -0.094 -8.462 2.119 1.00 0.00 C ATOM 910 SG CYS A 63 0.398 -8.041 0.417 1.00 0.00 S ATOM 0 H CYS A 63 -1.254 -5.970 1.647 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.566 -7.592 4.026 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.676 -9.094 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.010 -9.052 2.086 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.166 -6.923 0.066 1.00 0.00 H new ATOM 915 N LYS A 64 1.800 -6.717 4.076 1.00 0.00 N ATOM 916 CA LYS A 64 3.054 -5.996 4.257 1.00 0.00 C ATOM 917 C LYS A 64 4.200 -6.711 3.548 1.00 0.00 C ATOM 918 O LYS A 64 5.270 -6.914 4.122 1.00 0.00 O ATOM 919 CB LYS A 64 3.373 -5.852 5.747 1.00 0.00 C ATOM 920 CG LYS A 64 2.419 -4.931 6.487 1.00 0.00 C ATOM 921 CD LYS A 64 3.026 -4.427 7.786 1.00 0.00 C ATOM 922 CE LYS A 64 1.986 -3.736 8.655 1.00 0.00 C ATOM 923 NZ LYS A 64 1.148 -4.715 9.401 1.00 0.00 N ATOM 0 H LYS A 64 1.638 -7.459 4.757 1.00 0.00 H new ATOM 0 HA LYS A 64 2.941 -5.005 3.818 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.348 -6.837 6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.389 -5.473 5.857 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.163 -4.084 5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.491 -5.462 6.700 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.462 -5.263 8.333 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.837 -3.733 7.565 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.486 -3.073 9.361 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.347 -3.113 8.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.452 -4.205 9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.651 -5.332 8.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 1.755 -5.293 10.017 1.00 0.00 H new