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 -33:sc= 0.178 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.165 K(o=0.34,f=-0.74) USER MOD Set 2.1: A 38 CYS SG : rot 130:sc= -7.95! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -0.708 K(o=-9.1,f=-14!) USER MOD Set 2.3: A 60 CYS SG : rot 59:sc= 0.315 USER MOD Set 2.4: A 63 CYS SG : rot -40:sc= -0.711 USER MOD Set 3.1: A 23 CYS SG : rot 164:sc= -0.773 USER MOD Set 3.2: A 26 CYS SG : rot -54:sc= 0.923 USER MOD Set 3.3: A 43 CYS SG : rot -148:sc= -0.722 USER MOD Set 3.4: A 46 CYS SG : rot 106:sc= -2.76 USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc= -0.0297 (180deg=-0.321) 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= -2.92! C(o=-2.9!,f=-2.7!) 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 -15.608 -6.499 -8.770 1.00 0.00 N ATOM 267 CA VAL A 21 -14.757 -6.338 -7.596 1.00 0.00 C ATOM 268 C VAL A 21 -14.683 -4.877 -7.167 1.00 0.00 C ATOM 269 O VAL A 21 -14.677 -3.974 -8.004 1.00 0.00 O ATOM 270 CB VAL A 21 -13.332 -6.857 -7.862 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.484 -6.757 -6.603 1.00 0.00 C ATOM 272 CG2 VAL A 21 -13.373 -8.289 -8.375 1.00 0.00 C ATOM 0 HA VAL A 21 -15.206 -6.926 -6.795 1.00 0.00 H new ATOM 0 HB VAL A 21 -12.874 -6.234 -8.630 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.480 -7.128 -6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.427 -5.716 -6.284 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.936 -7.355 -5.811 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.357 -8.639 -8.558 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -13.849 -8.928 -7.632 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.942 -8.327 -9.304 1.00 0.00 H new ATOM 282 N ILE A 22 -14.626 -4.653 -5.859 1.00 0.00 N ATOM 283 CA ILE A 22 -14.550 -3.301 -5.319 1.00 0.00 C ATOM 284 C ILE A 22 -13.256 -3.092 -4.539 1.00 0.00 C ATOM 285 O ILE A 22 -12.660 -4.046 -4.037 1.00 0.00 O ATOM 286 CB ILE A 22 -15.746 -2.995 -4.398 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.062 -3.306 -5.114 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.711 -1.541 -3.951 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.256 -3.359 -4.187 1.00 0.00 C ATOM 0 H ILE A 22 -14.631 -5.390 -5.154 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.573 -2.620 -6.170 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.677 -3.629 -3.514 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.239 -2.549 -5.878 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.969 -4.262 -5.629 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.562 -1.340 -3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.786 -1.350 -3.407 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.760 -0.891 -4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.154 -3.584 -4.763 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.101 -4.136 -3.438 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.375 -2.396 -3.691 1.00 0.00 H new ATOM 301 N CYS A 23 -12.827 -1.838 -4.441 1.00 0.00 N ATOM 302 CA CYS A 23 -11.604 -1.503 -3.721 1.00 0.00 C ATOM 303 C CYS A 23 -11.829 -1.556 -2.213 1.00 0.00 C ATOM 304 O CYS A 23 -12.660 -0.837 -1.658 1.00 0.00 O ATOM 305 CB CYS A 23 -11.116 -0.110 -4.126 1.00 0.00 C ATOM 306 SG CYS A 23 -9.522 0.364 -3.382 1.00 0.00 S ATOM 0 H CYS A 23 -13.308 -1.037 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.844 -2.239 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.025 -0.070 -5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.870 0.624 -3.842 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.026 1.377 -4.028 1.00 0.00 H new ATOM 311 N PRO A 24 -11.070 -2.428 -1.532 1.00 0.00 N ATOM 312 CA PRO A 24 -11.167 -2.596 -0.079 1.00 0.00 C ATOM 313 C PRO A 24 -10.632 -1.388 0.681 1.00 0.00 C ATOM 314 O PRO A 24 -10.565 -1.396 1.911 1.00 0.00 O ATOM 315 CB PRO A 24 -10.300 -3.828 0.194 1.00 0.00 C ATOM 316 CG PRO A 24 -9.328 -3.864 -0.935 1.00 0.00 C ATOM 317 CD PRO A 24 -10.060 -3.318 -2.129 1.00 0.00 C ATOM 0 HA PRO A 24 -12.200 -2.704 0.251 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.789 -3.748 1.154 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.902 -4.736 0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.446 -3.264 -0.710 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.983 -4.881 -1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.391 -2.776 -2.797 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.521 -4.113 -2.716 1.00 0.00 H new ATOM 325 N ILE A 25 -10.252 -0.351 -0.058 1.00 0.00 N ATOM 326 CA ILE A 25 -9.724 0.865 0.548 1.00 0.00 C ATOM 327 C ILE A 25 -10.780 1.964 0.585 1.00 0.00 C ATOM 328 O ILE A 25 -11.104 2.495 1.648 1.00 0.00 O ATOM 329 CB ILE A 25 -8.488 1.381 -0.211 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.394 0.312 -0.236 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.970 2.661 0.428 1.00 0.00 C ATOM 332 CD1 ILE A 25 -6.240 0.649 -1.154 1.00 0.00 C ATOM 0 H ILE A 25 -10.300 -0.329 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.434 0.609 1.567 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.778 1.602 -1.238 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.013 0.170 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.831 -0.636 -0.548 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.096 3.013 -0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.749 3.423 0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.694 2.465 1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.503 -0.153 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.608 0.762 -2.174 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.777 1.581 -0.829 1.00 0.00 H new ATOM 344 N CYS A 26 -11.316 2.301 -0.584 1.00 0.00 N ATOM 345 CA CYS A 26 -12.337 3.336 -0.687 1.00 0.00 C ATOM 346 C CYS A 26 -13.722 2.719 -0.864 1.00 0.00 C ATOM 347 O CYS A 26 -14.740 3.379 -0.651 1.00 0.00 O ATOM 348 CB CYS A 26 -12.030 4.270 -1.859 1.00 0.00 C ATOM 349 SG CYS A 26 -11.762 3.411 -3.444 1.00 0.00 S ATOM 0 H CYS A 26 -11.060 1.872 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.330 3.911 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.854 4.974 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.142 4.855 -1.620 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.846 2.500 -3.295 1.00 0.00 H new ATOM 354 N LEU A 27 -13.752 1.449 -1.253 1.00 0.00 N ATOM 355 CA LEU A 27 -15.010 0.742 -1.458 1.00 0.00 C ATOM 356 C LEU A 27 -15.748 1.284 -2.678 1.00 0.00 C ATOM 357 O LEU A 27 -16.944 1.568 -2.618 1.00 0.00 O ATOM 358 CB LEU A 27 -15.896 0.865 -0.217 1.00 0.00 C ATOM 359 CG LEU A 27 -15.195 0.671 1.129 1.00 0.00 C ATOM 360 CD1 LEU A 27 -16.135 1.015 2.274 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.685 -0.756 1.264 1.00 0.00 C ATOM 0 H LEU A 27 -12.919 0.888 -1.433 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.782 -0.310 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.361 1.851 -0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.700 0.133 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.340 1.346 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.620 0.871 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.450 2.055 2.186 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.010 0.366 2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.189 -0.876 2.227 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.523 -1.450 1.199 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.977 -0.967 0.463 1.00 0.00 H new ATOM 373 N ASP A 28 -15.027 1.423 -3.785 1.00 0.00 N ATOM 374 CA ASP A 28 -15.613 1.929 -5.021 1.00 0.00 C ATOM 375 C ASP A 28 -15.341 0.975 -6.181 1.00 0.00 C ATOM 376 O ASP A 28 -14.261 0.391 -6.277 1.00 0.00 O ATOM 377 CB ASP A 28 -15.057 3.316 -5.345 1.00 0.00 C ATOM 378 CG ASP A 28 -15.604 3.871 -6.645 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.658 4.539 -6.609 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.977 3.637 -7.700 1.00 0.00 O ATOM 0 H ASP A 28 -14.036 1.192 -3.852 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.691 2.003 -4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.299 4.000 -4.531 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.970 3.263 -5.405 1.00 0.00 H new ATOM 385 N ILE A 29 -16.328 0.822 -7.058 1.00 0.00 N ATOM 386 CA ILE A 29 -16.195 -0.060 -8.210 1.00 0.00 C ATOM 387 C ILE A 29 -14.817 0.076 -8.850 1.00 0.00 C ATOM 388 O ILE A 29 -14.498 1.104 -9.449 1.00 0.00 O ATOM 389 CB ILE A 29 -17.273 0.232 -9.270 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.669 0.029 -8.679 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.073 -0.657 -10.488 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.777 0.606 -9.533 1.00 0.00 C ATOM 0 H ILE A 29 -17.228 1.298 -6.992 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.324 -1.079 -7.844 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.180 1.272 -9.584 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.845 -1.038 -8.542 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.707 0.488 -7.691 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -17.843 -0.439 -11.228 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.090 -0.467 -10.920 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.142 -1.703 -10.190 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.738 0.425 -9.052 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.626 1.679 -9.649 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.766 0.130 -10.513 1.00 0.00 H new ATOM 404 N LEU A 30 -14.006 -0.968 -8.723 1.00 0.00 N ATOM 405 CA LEU A 30 -12.662 -0.967 -9.291 1.00 0.00 C ATOM 406 C LEU A 30 -12.712 -0.804 -10.807 1.00 0.00 C ATOM 407 O LEU A 30 -12.663 -1.786 -11.547 1.00 0.00 O ATOM 408 CB LEU A 30 -11.933 -2.262 -8.929 1.00 0.00 C ATOM 409 CG LEU A 30 -11.125 -2.238 -7.631 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.048 -3.630 -7.024 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.730 -1.685 -7.882 1.00 0.00 C ATOM 0 H LEU A 30 -14.255 -1.826 -8.232 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.117 -0.122 -8.871 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.669 -3.063 -8.860 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.260 -2.517 -9.748 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.632 -1.583 -6.922 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.469 -3.593 -6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.054 -3.989 -6.807 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.565 -4.308 -7.728 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.169 -1.675 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.215 -2.314 -8.608 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.806 -0.669 -8.270 1.00 0.00 H new ATOM 423 N GLN A 31 -12.808 0.441 -11.260 1.00 0.00 N ATOM 424 CA GLN A 31 -12.863 0.732 -12.688 1.00 0.00 C ATOM 425 C GLN A 31 -11.672 0.116 -13.415 1.00 0.00 C ATOM 426 O GLN A 31 -11.819 -0.464 -14.490 1.00 0.00 O ATOM 427 CB GLN A 31 -12.893 2.243 -12.921 1.00 0.00 C ATOM 428 CG GLN A 31 -11.704 2.975 -12.320 1.00 0.00 C ATOM 429 CD GLN A 31 -11.903 4.477 -12.279 1.00 0.00 C ATOM 430 OE1 GLN A 31 -12.965 4.984 -12.642 1.00 0.00 O ATOM 431 NE2 GLN A 31 -10.881 5.199 -11.835 1.00 0.00 N ATOM 0 H GLN A 31 -12.849 1.265 -10.660 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.776 0.292 -13.088 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.924 2.436 -13.993 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.811 2.649 -12.497 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -11.530 2.608 -11.309 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.810 2.747 -12.901 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.019 4.738 -11.544 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.958 6.215 -11.785 1.00 0.00 H new ATOM 440 N LYS A 32 -10.490 0.247 -12.820 1.00 0.00 N ATOM 441 CA LYS A 32 -9.273 -0.296 -13.410 1.00 0.00 C ATOM 442 C LYS A 32 -8.447 -1.039 -12.364 1.00 0.00 C ATOM 443 O LYS A 32 -7.618 -0.456 -11.664 1.00 0.00 O ATOM 444 CB LYS A 32 -8.438 0.825 -14.032 1.00 0.00 C ATOM 445 CG LYS A 32 -8.913 1.242 -15.413 1.00 0.00 C ATOM 446 CD LYS A 32 -8.299 2.566 -15.838 1.00 0.00 C ATOM 447 CE LYS A 32 -6.854 2.394 -16.279 1.00 0.00 C ATOM 448 NZ LYS A 32 -6.748 1.608 -17.539 1.00 0.00 N ATOM 0 H LYS A 32 -10.350 0.725 -11.930 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.560 -1.001 -14.190 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.460 1.692 -13.372 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.400 0.500 -14.097 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.652 0.470 -16.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.000 1.327 -15.415 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.881 2.993 -16.655 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.346 3.273 -15.009 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.399 3.374 -16.423 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.291 1.894 -15.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.820 1.778 -17.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.850 0.595 -17.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.500 1.901 -18.195 1.00 0.00 H new ATOM 462 N PRO A 33 -8.675 -2.356 -12.254 1.00 0.00 N ATOM 463 CA PRO A 33 -7.960 -3.206 -11.298 1.00 0.00 C ATOM 464 C PRO A 33 -6.493 -3.392 -11.671 1.00 0.00 C ATOM 465 O PRO A 33 -6.172 -3.790 -12.791 1.00 0.00 O ATOM 466 CB PRO A 33 -8.706 -4.540 -11.382 1.00 0.00 C ATOM 467 CG PRO A 33 -9.314 -4.549 -12.742 1.00 0.00 C ATOM 468 CD PRO A 33 -9.648 -3.117 -13.056 1.00 0.00 C ATOM 0 HA PRO A 33 -7.946 -2.772 -10.298 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.028 -5.382 -11.246 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.469 -4.617 -10.607 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.620 -4.958 -13.477 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.208 -5.172 -12.766 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.545 -2.904 -14.120 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.674 -2.874 -12.780 1.00 0.00 H new ATOM 476 N VAL A 34 -5.605 -3.101 -10.726 1.00 0.00 N ATOM 477 CA VAL A 34 -4.172 -3.238 -10.955 1.00 0.00 C ATOM 478 C VAL A 34 -3.577 -4.335 -10.079 1.00 0.00 C ATOM 479 O VAL A 34 -3.580 -4.236 -8.851 1.00 0.00 O ATOM 480 CB VAL A 34 -3.430 -1.916 -10.677 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.931 -2.098 -10.853 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.952 -0.813 -11.585 1.00 0.00 C ATOM 0 H VAL A 34 -5.853 -2.769 -9.794 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.044 -3.505 -12.004 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.617 -1.624 -9.644 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.424 -1.154 -10.653 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.573 -2.857 -10.158 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.720 -2.413 -11.875 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.418 0.114 -11.376 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.796 -1.095 -12.626 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.017 -0.666 -11.404 1.00 0.00 H new ATOM 492 N THR A 35 -3.066 -5.383 -10.718 1.00 0.00 N ATOM 493 CA THR A 35 -2.469 -6.500 -9.998 1.00 0.00 C ATOM 494 C THR A 35 -0.995 -6.240 -9.705 1.00 0.00 C ATOM 495 O THR A 35 -0.137 -6.439 -10.565 1.00 0.00 O ATOM 496 CB THR A 35 -2.598 -7.814 -10.791 1.00 0.00 C ATOM 497 OG1 THR A 35 -3.927 -7.945 -11.308 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.270 -9.012 -9.913 1.00 0.00 C ATOM 0 H THR A 35 -3.054 -5.481 -11.733 1.00 0.00 H new ATOM 0 HA THR A 35 -3.013 -6.597 -9.058 1.00 0.00 H new ATOM 0 HB THR A 35 -1.888 -7.785 -11.617 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.563 -7.538 -10.683 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.368 -9.928 -10.496 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.248 -8.924 -9.545 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.958 -9.044 -9.069 1.00 0.00 H new ATOM 506 N ILE A 36 -0.709 -5.796 -8.486 1.00 0.00 N ATOM 507 CA ILE A 36 0.661 -5.511 -8.079 1.00 0.00 C ATOM 508 C ILE A 36 1.437 -6.798 -7.819 1.00 0.00 C ATOM 509 O ILE A 36 0.888 -7.895 -7.917 1.00 0.00 O ATOM 510 CB ILE A 36 0.703 -4.635 -6.813 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.113 -5.282 -5.692 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.180 -3.239 -7.117 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.130 -4.664 -4.333 1.00 0.00 C ATOM 0 H ILE A 36 -1.408 -5.626 -7.763 1.00 0.00 H new ATOM 0 HA ILE A 36 1.127 -4.968 -8.901 1.00 0.00 H new ATOM 0 HB ILE A 36 1.738 -4.550 -6.482 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.173 -5.203 -5.933 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.126 -6.345 -5.647 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.216 -2.632 -6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.798 -2.779 -7.888 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.850 -3.305 -7.469 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.481 -5.172 -3.588 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.183 -4.766 -4.070 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.136 -3.607 -4.361 1.00 0.00 H new ATOM 525 N ASP A 37 2.715 -6.655 -7.487 1.00 0.00 N ATOM 526 CA ASP A 37 3.566 -7.806 -7.209 1.00 0.00 C ATOM 527 C ASP A 37 2.901 -8.744 -6.207 1.00 0.00 C ATOM 528 O ASP A 37 2.930 -9.965 -6.370 1.00 0.00 O ATOM 529 CB ASP A 37 4.923 -7.346 -6.673 1.00 0.00 C ATOM 530 CG ASP A 37 5.822 -8.509 -6.301 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.830 -9.513 -7.042 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.517 -8.414 -5.267 1.00 0.00 O ATOM 0 H ASP A 37 3.185 -5.753 -7.404 1.00 0.00 H new ATOM 0 HA ASP A 37 3.717 -8.349 -8.142 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.419 -6.733 -7.426 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.770 -6.714 -5.798 1.00 0.00 H new ATOM 537 N CYS A 38 2.303 -8.167 -5.170 1.00 0.00 N ATOM 538 CA CYS A 38 1.632 -8.951 -4.140 1.00 0.00 C ATOM 539 C CYS A 38 0.451 -9.719 -4.725 1.00 0.00 C ATOM 540 O CYS A 38 0.099 -10.797 -4.246 1.00 0.00 O ATOM 541 CB CYS A 38 1.153 -8.040 -3.008 1.00 0.00 C ATOM 542 SG CYS A 38 -0.527 -7.378 -3.247 1.00 0.00 S ATOM 0 H CYS A 38 2.269 -7.159 -5.021 1.00 0.00 H new ATOM 0 HA CYS A 38 2.348 -9.670 -3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.183 -8.596 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.849 -7.207 -2.907 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.228 -7.575 -2.170 1.00 0.00 H new ATOM 547 N GLY A 39 -0.159 -9.156 -5.764 1.00 0.00 N ATOM 548 CA GLY A 39 -1.294 -9.801 -6.397 1.00 0.00 C ATOM 549 C GLY A 39 -2.593 -9.058 -6.154 1.00 0.00 C ATOM 550 O GLY A 39 -3.349 -8.793 -7.089 1.00 0.00 O ATOM 0 H GLY A 39 0.113 -8.265 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.115 -9.873 -7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.386 -10.820 -6.020 1.00 0.00 H new ATOM 554 N HIS A 40 -2.854 -8.721 -4.895 1.00 0.00 N ATOM 555 CA HIS A 40 -4.072 -8.005 -4.532 1.00 0.00 C ATOM 556 C HIS A 40 -4.407 -6.941 -5.573 1.00 0.00 C ATOM 557 O HIS A 40 -3.515 -6.341 -6.171 1.00 0.00 O ATOM 558 CB HIS A 40 -3.917 -7.357 -3.156 1.00 0.00 C ATOM 559 CG HIS A 40 -3.759 -8.347 -2.042 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.074 -8.068 -0.879 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.204 -9.619 -1.919 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.103 -9.126 -0.089 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.783 -10.081 -0.697 1.00 0.00 N ATOM 0 H HIS A 40 -2.239 -8.932 -4.109 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.890 -8.724 -4.497 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.050 -6.697 -3.170 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.789 -6.734 -2.957 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.616 -7.183 -0.662 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.783 -10.168 -2.647 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.648 -9.198 0.888 1.00 0.00 H new ATOM 571 N ASN A 41 -5.699 -6.713 -5.784 1.00 0.00 N ATOM 572 CA ASN A 41 -6.152 -5.722 -6.754 1.00 0.00 C ATOM 573 C ASN A 41 -6.684 -4.477 -6.051 1.00 0.00 C ATOM 574 O ASN A 41 -7.521 -4.567 -5.152 1.00 0.00 O ATOM 575 CB ASN A 41 -7.238 -6.317 -7.653 1.00 0.00 C ATOM 576 CG ASN A 41 -6.671 -7.259 -8.698 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.456 -6.871 -9.846 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.428 -8.503 -8.304 1.00 0.00 N ATOM 0 H ASN A 41 -6.451 -7.201 -5.297 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.299 -5.434 -7.368 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.961 -6.853 -7.038 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.777 -5.510 -8.149 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.047 -9.182 -8.963 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.622 -8.780 -7.342 1.00 0.00 H new ATOM 585 N PHE A 42 -6.193 -3.314 -6.468 1.00 0.00 N ATOM 586 CA PHE A 42 -6.619 -2.050 -5.879 1.00 0.00 C ATOM 587 C PHE A 42 -7.041 -1.060 -6.961 1.00 0.00 C ATOM 588 O PHE A 42 -6.922 -1.340 -8.154 1.00 0.00 O ATOM 589 CB PHE A 42 -5.491 -1.451 -5.036 1.00 0.00 C ATOM 590 CG PHE A 42 -5.115 -2.294 -3.851 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.918 -2.322 -2.722 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.959 -3.057 -3.866 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.576 -3.097 -1.630 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.612 -3.834 -2.777 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.420 -3.853 -1.657 1.00 0.00 C ATOM 0 H PHE A 42 -5.500 -3.221 -7.211 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.478 -2.248 -5.238 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.612 -1.311 -5.666 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.794 -0.463 -4.688 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.822 -1.731 -2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.322 -3.045 -4.738 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.211 -3.112 -0.757 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.709 -4.426 -2.802 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.149 -4.458 -0.804 1.00 0.00 H new ATOM 605 N CYS A 43 -7.535 0.097 -6.535 1.00 0.00 N ATOM 606 CA CYS A 43 -7.977 1.129 -7.466 1.00 0.00 C ATOM 607 C CYS A 43 -6.923 2.224 -7.603 1.00 0.00 C ATOM 608 O CYS A 43 -6.368 2.695 -6.610 1.00 0.00 O ATOM 609 CB CYS A 43 -9.301 1.736 -6.996 1.00 0.00 C ATOM 610 SG CYS A 43 -9.111 3.210 -5.943 1.00 0.00 S ATOM 0 H CYS A 43 -7.640 0.344 -5.551 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.124 0.665 -8.442 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.897 2.001 -7.869 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.860 0.979 -6.446 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.084 3.257 -5.083 1.00 0.00 H new ATOM 615 N LEU A 44 -6.653 2.625 -8.841 1.00 0.00 N ATOM 616 CA LEU A 44 -5.667 3.666 -9.110 1.00 0.00 C ATOM 617 C LEU A 44 -5.798 4.812 -8.112 1.00 0.00 C ATOM 618 O LEU A 44 -4.866 5.109 -7.365 1.00 0.00 O ATOM 619 CB LEU A 44 -5.830 4.194 -10.536 1.00 0.00 C ATOM 620 CG LEU A 44 -4.774 5.196 -11.005 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.434 4.505 -11.204 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.220 5.878 -12.290 1.00 0.00 C ATOM 0 H LEU A 44 -7.103 2.245 -9.674 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.675 3.228 -9.003 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.825 3.345 -11.219 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.810 4.664 -10.618 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.656 5.958 -10.235 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.695 5.233 -11.538 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.109 4.064 -10.262 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.536 3.722 -11.955 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.457 6.588 -12.609 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.367 5.129 -13.068 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.157 6.407 -12.115 1.00 0.00 H new ATOM 634 N LYS A 45 -6.963 5.451 -8.103 1.00 0.00 N ATOM 635 CA LYS A 45 -7.219 6.563 -7.195 1.00 0.00 C ATOM 636 C LYS A 45 -6.584 6.309 -5.832 1.00 0.00 C ATOM 637 O LYS A 45 -6.165 7.243 -5.148 1.00 0.00 O ATOM 638 CB LYS A 45 -8.725 6.781 -7.036 1.00 0.00 C ATOM 639 CG LYS A 45 -9.463 6.923 -8.356 1.00 0.00 C ATOM 640 CD LYS A 45 -10.746 7.721 -8.195 1.00 0.00 C ATOM 641 CE LYS A 45 -10.459 9.196 -7.961 1.00 0.00 C ATOM 642 NZ LYS A 45 -11.630 10.050 -8.303 1.00 0.00 N ATOM 0 H LYS A 45 -7.745 5.218 -8.715 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.772 7.460 -7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.148 5.943 -6.481 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.893 7.677 -6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.817 7.414 -9.084 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.696 5.934 -8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.362 7.606 -9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.320 7.324 -7.358 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.188 9.352 -6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.601 9.499 -8.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.394 11.048 -8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.873 9.921 -9.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -12.442 9.779 -7.712 1.00 0.00 H new ATOM 656 N CYS A 46 -6.515 5.040 -5.443 1.00 0.00 N ATOM 657 CA CYS A 46 -5.930 4.663 -4.162 1.00 0.00 C ATOM 658 C CYS A 46 -4.437 4.385 -4.307 1.00 0.00 C ATOM 659 O CYS A 46 -3.603 5.127 -3.786 1.00 0.00 O ATOM 660 CB CYS A 46 -6.638 3.430 -3.598 1.00 0.00 C ATOM 661 SG CYS A 46 -8.047 3.814 -2.510 1.00 0.00 S ATOM 0 H CYS A 46 -6.857 4.255 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.061 5.496 -3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.990 2.815 -4.427 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.916 2.832 -3.042 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.159 3.567 -3.136 1.00 0.00 H new ATOM 666 N ILE A 47 -4.107 3.312 -5.018 1.00 0.00 N ATOM 667 CA ILE A 47 -2.715 2.936 -5.232 1.00 0.00 C ATOM 668 C ILE A 47 -1.842 4.166 -5.457 1.00 0.00 C ATOM 669 O ILE A 47 -0.743 4.270 -4.911 1.00 0.00 O ATOM 670 CB ILE A 47 -2.567 1.989 -6.437 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.335 0.689 -6.189 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.097 1.699 -6.705 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.458 -0.184 -7.418 1.00 0.00 C ATOM 0 H ILE A 47 -4.785 2.688 -5.456 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.386 2.419 -4.331 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.988 2.476 -7.317 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.835 0.125 -5.402 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.333 0.930 -5.823 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.008 1.028 -7.560 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.575 2.632 -6.920 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.653 1.229 -5.827 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.014 -1.088 -7.168 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.985 0.362 -8.201 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.464 -0.456 -7.772 1.00 0.00 H new ATOM 685 N THR A 48 -2.339 5.099 -6.263 1.00 0.00 N ATOM 686 CA THR A 48 -1.606 6.323 -6.559 1.00 0.00 C ATOM 687 C THR A 48 -1.476 7.200 -5.320 1.00 0.00 C ATOM 688 O THR A 48 -0.389 7.677 -4.997 1.00 0.00 O ATOM 689 CB THR A 48 -2.291 7.132 -7.677 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.335 6.361 -8.883 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.553 8.438 -7.930 1.00 0.00 C ATOM 0 H THR A 48 -3.247 5.030 -6.723 1.00 0.00 H new ATOM 0 HA THR A 48 -0.613 6.023 -6.894 1.00 0.00 H new ATOM 0 HB THR A 48 -3.307 7.364 -7.357 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.773 6.881 -9.588 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.055 8.992 -8.723 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.547 9.035 -7.018 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.527 8.224 -8.230 1.00 0.00 H new ATOM 699 N GLN A 49 -2.592 7.409 -4.629 1.00 0.00 N ATOM 700 CA GLN A 49 -2.602 8.229 -3.423 1.00 0.00 C ATOM 701 C GLN A 49 -1.624 7.686 -2.387 1.00 0.00 C ATOM 702 O GLN A 49 -0.893 8.446 -1.751 1.00 0.00 O ATOM 703 CB GLN A 49 -4.011 8.288 -2.831 1.00 0.00 C ATOM 704 CG GLN A 49 -4.258 9.513 -1.966 1.00 0.00 C ATOM 705 CD GLN A 49 -3.088 9.830 -1.056 1.00 0.00 C ATOM 706 OE1 GLN A 49 -2.328 10.766 -1.306 1.00 0.00 O ATOM 707 NE2 GLN A 49 -2.936 9.050 0.007 1.00 0.00 N ATOM 0 H GLN A 49 -3.501 7.022 -4.883 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.289 9.237 -3.697 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.738 8.275 -3.643 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.183 7.392 -2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.458 10.372 -2.607 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.151 9.352 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.589 8.285 0.176 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.166 9.215 0.655 1.00 0.00 H new ATOM 716 N ILE A 50 -1.618 6.368 -2.221 1.00 0.00 N ATOM 717 CA ILE A 50 -0.729 5.723 -1.262 1.00 0.00 C ATOM 718 C ILE A 50 0.732 5.895 -1.664 1.00 0.00 C ATOM 719 O ILE A 50 1.555 6.353 -0.873 1.00 0.00 O ATOM 720 CB ILE A 50 -1.040 4.220 -1.129 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.524 4.010 -0.820 1.00 0.00 C ATOM 722 CG2 ILE A 50 -0.174 3.595 -0.045 1.00 0.00 C ATOM 723 CD1 ILE A 50 -3.074 2.707 -1.357 1.00 0.00 C ATOM 0 H ILE A 50 -2.219 5.726 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.898 6.207 -0.300 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.813 3.731 -2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.670 4.039 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.095 4.837 -1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.405 2.533 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.878 3.719 -0.303 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.374 4.085 0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -4.130 2.625 -1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.960 2.683 -2.441 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.528 1.873 -0.917 1.00 0.00 H new ATOM 840 N LYS A 59 4.060 -0.014 0.424 1.00 0.00 N ATOM 841 CA LYS A 59 3.747 -1.373 0.847 1.00 0.00 C ATOM 842 C LYS A 59 2.239 -1.607 0.852 1.00 0.00 C ATOM 843 O LYS A 59 1.491 -0.889 1.516 1.00 0.00 O ATOM 844 CB LYS A 59 4.320 -1.640 2.241 1.00 0.00 C ATOM 845 CG LYS A 59 3.745 -0.737 3.318 1.00 0.00 C ATOM 846 CD LYS A 59 4.353 -1.036 4.678 1.00 0.00 C ATOM 847 CE LYS A 59 3.523 -0.437 5.803 1.00 0.00 C ATOM 848 NZ LYS A 59 3.675 1.043 5.877 1.00 0.00 N ATOM 0 HA LYS A 59 4.202 -2.062 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.130 -2.679 2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.402 -1.512 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.929 0.305 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.664 -0.868 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.429 -2.115 4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.367 -0.637 4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.473 -0.687 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.823 -0.881 6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.094 1.413 6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.673 1.281 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.364 1.469 4.981 1.00 0.00 H new ATOM 862 N CYS A 60 1.800 -2.618 0.110 1.00 0.00 N ATOM 863 CA CYS A 60 0.382 -2.948 0.030 1.00 0.00 C ATOM 864 C CYS A 60 -0.279 -2.847 1.402 1.00 0.00 C ATOM 865 O CYS A 60 0.268 -3.283 2.415 1.00 0.00 O ATOM 866 CB CYS A 60 0.197 -4.358 -0.535 1.00 0.00 C ATOM 867 SG CYS A 60 -1.530 -4.939 -0.533 1.00 0.00 S ATOM 0 H CYS A 60 2.406 -3.223 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.096 -2.230 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.576 -4.381 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.804 -5.053 0.046 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.262 -4.125 -1.234 1.00 0.00 H new ATOM 872 N PRO A 61 -1.483 -2.258 1.436 1.00 0.00 N ATOM 873 CA PRO A 61 -2.245 -2.086 2.677 1.00 0.00 C ATOM 874 C PRO A 61 -2.768 -3.410 3.224 1.00 0.00 C ATOM 875 O PRO A 61 -2.871 -3.594 4.438 1.00 0.00 O ATOM 876 CB PRO A 61 -3.409 -1.185 2.256 1.00 0.00 C ATOM 877 CG PRO A 61 -3.574 -1.435 0.797 1.00 0.00 C ATOM 878 CD PRO A 61 -2.195 -1.716 0.267 1.00 0.00 C ATOM 0 HA PRO A 61 -1.633 -1.670 3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.318 -1.431 2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.190 -0.136 2.455 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.240 -2.279 0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.014 -0.571 0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.219 -2.431 -0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.718 -0.812 -0.110 1.00 0.00 H new ATOM 886 N LEU A 62 -3.096 -4.330 2.323 1.00 0.00 N ATOM 887 CA LEU A 62 -3.607 -5.638 2.716 1.00 0.00 C ATOM 888 C LEU A 62 -2.485 -6.526 3.243 1.00 0.00 C ATOM 889 O LEU A 62 -2.659 -7.249 4.225 1.00 0.00 O ATOM 890 CB LEU A 62 -4.295 -6.316 1.529 1.00 0.00 C ATOM 891 CG LEU A 62 -5.611 -5.689 1.068 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.080 -6.327 -0.230 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.674 -5.827 2.148 1.00 0.00 C ATOM 0 H LEU A 62 -3.017 -4.194 1.315 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.334 -5.491 3.515 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.603 -6.319 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.484 -7.357 1.790 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.442 -4.628 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.018 -5.868 -0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.326 -6.176 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.232 -7.395 -0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.604 -5.375 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.841 -6.883 2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.340 -5.322 3.054 1.00 0.00 H new ATOM 905 N CYS A 63 -1.331 -6.465 2.586 1.00 0.00 N ATOM 906 CA CYS A 63 -0.178 -7.261 2.989 1.00 0.00 C ATOM 907 C CYS A 63 1.089 -6.412 3.009 1.00 0.00 C ATOM 908 O CYS A 63 1.233 -5.472 2.227 1.00 0.00 O ATOM 909 CB CYS A 63 0.004 -8.448 2.041 1.00 0.00 C ATOM 910 SG CYS A 63 0.401 -7.976 0.327 1.00 0.00 S ATOM 0 H CYS A 63 -1.170 -5.872 1.772 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.359 -7.634 3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.800 -9.087 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -0.910 -9.042 2.041 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.301 -6.935 -0.010 1.00 0.00 H new ATOM 915 N LYS A 64 2.007 -6.750 3.908 1.00 0.00 N ATOM 916 CA LYS A 64 3.264 -6.022 4.030 1.00 0.00 C ATOM 917 C LYS A 64 4.344 -6.648 3.152 1.00 0.00 C ATOM 918 O LYS A 64 5.448 -6.934 3.616 1.00 0.00 O ATOM 919 CB LYS A 64 3.727 -6.002 5.488 1.00 0.00 C ATOM 920 CG LYS A 64 3.134 -4.863 6.299 1.00 0.00 C ATOM 921 CD LYS A 64 3.922 -4.617 7.575 1.00 0.00 C ATOM 922 CE LYS A 64 3.431 -5.500 8.712 1.00 0.00 C ATOM 923 NZ LYS A 64 4.058 -5.131 10.011 1.00 0.00 N ATOM 0 H LYS A 64 1.904 -7.525 4.564 1.00 0.00 H new ATOM 0 HA LYS A 64 3.095 -4.999 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.461 -6.949 5.958 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.814 -5.928 5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.122 -3.954 5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.098 -5.094 6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.979 -4.810 7.394 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.834 -3.569 7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.347 -5.416 8.795 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.654 -6.542 8.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.698 -5.756 10.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.090 -5.235 9.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.825 -4.144 10.241 1.00 0.00 H new