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 13:sc= 0.784 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.486 K(o=1.3,f=-2!) USER MOD Set 2.1: A 38 CYS SG : rot 118:sc= -4.89! USER MOD Set 2.2: A 40 HIS : no HE2:sc= 0.141 K(o=-5.3,f=-9.5) USER MOD Set 2.3: A 60 CYS SG : rot 71:sc= 0.442 USER MOD Set 2.4: A 63 CYS SG : rot -38:sc= -0.951 USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= 0.156 USER MOD Set 3.2: A 26 CYS SG : rot -55:sc= -0.233 USER MOD Set 3.3: A 43 CYS SG : rot -143:sc= -0.808 USER MOD Set 3.4: A 46 CYS SG : rot 102:sc= -3.28 USER MOD Single : A 31 GLN : amide:sc= -4.67! C(o=-4.7!,f=-9.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0889) USER MOD Single : A 48 THR OG1 : rot 87:sc= 0.212 USER MOD Single : A 49 GLN : amide:sc= -0.0519 X(o=-0.052,f=-0.052) 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 -15.742 -6.455 -8.884 1.00 0.00 N ATOM 267 CA VAL A 21 -14.755 -6.293 -7.823 1.00 0.00 C ATOM 268 C VAL A 21 -14.741 -4.862 -7.299 1.00 0.00 C ATOM 269 O VAL A 21 -14.921 -3.910 -8.060 1.00 0.00 O ATOM 270 CB VAL A 21 -13.342 -6.665 -8.309 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.333 -6.518 -7.180 1.00 0.00 C ATOM 272 CG2 VAL A 21 -13.326 -8.079 -8.868 1.00 0.00 C ATOM 0 HA VAL A 21 -15.043 -6.968 -7.017 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.060 -5.980 -9.108 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.340 -6.785 -7.542 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.326 -5.486 -6.830 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.609 -7.178 -6.357 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.320 -8.325 -9.207 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -13.629 -8.781 -8.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -14.018 -8.146 -9.708 1.00 0.00 H new ATOM 282 N ILE A 22 -14.526 -4.716 -5.996 1.00 0.00 N ATOM 283 CA ILE A 22 -14.486 -3.400 -5.371 1.00 0.00 C ATOM 284 C ILE A 22 -13.142 -3.153 -4.694 1.00 0.00 C ATOM 285 O ILE A 22 -12.482 -4.089 -4.240 1.00 0.00 O ATOM 286 CB ILE A 22 -15.610 -3.237 -4.331 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.960 -3.615 -4.943 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.642 -1.810 -3.805 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.078 -3.712 -3.929 1.00 0.00 C ATOM 0 H ILE A 22 -14.377 -5.493 -5.352 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.629 -2.668 -6.166 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.411 -3.907 -3.495 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.228 -2.875 -5.697 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.862 -4.572 -5.456 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.442 -1.711 -3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.687 -1.574 -3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.820 -1.122 -4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.005 -3.984 -4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.832 -4.473 -3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.204 -2.750 -3.433 1.00 0.00 H new ATOM 301 N CYS A 23 -12.743 -1.888 -4.627 1.00 0.00 N ATOM 302 CA CYS A 23 -11.479 -1.516 -4.004 1.00 0.00 C ATOM 303 C CYS A 23 -11.589 -1.558 -2.483 1.00 0.00 C ATOM 304 O CYS A 23 -12.412 -0.872 -1.876 1.00 0.00 O ATOM 305 CB CYS A 23 -11.055 -0.117 -4.457 1.00 0.00 C ATOM 306 SG CYS A 23 -9.362 0.342 -3.965 1.00 0.00 S ATOM 0 H CYS A 23 -13.278 -1.102 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.723 -2.237 -4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.135 -0.058 -5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.752 0.613 -4.046 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.948 1.329 -4.703 1.00 0.00 H new ATOM 311 N PRO A 24 -10.740 -2.382 -1.850 1.00 0.00 N ATOM 312 CA PRO A 24 -10.722 -2.533 -0.392 1.00 0.00 C ATOM 313 C PRO A 24 -10.193 -1.289 0.313 1.00 0.00 C ATOM 314 O PRO A 24 -10.032 -1.277 1.533 1.00 0.00 O ATOM 315 CB PRO A 24 -9.776 -3.716 -0.170 1.00 0.00 C ATOM 316 CG PRO A 24 -8.889 -3.722 -1.367 1.00 0.00 C ATOM 317 CD PRO A 24 -9.733 -3.229 -2.510 1.00 0.00 C ATOM 0 HA PRO A 24 -11.722 -2.686 0.014 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.201 -3.596 0.748 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.327 -4.652 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.023 -3.077 -1.215 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.509 -4.724 -1.566 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.142 -2.664 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.195 -4.053 -3.053 1.00 0.00 H new ATOM 325 N ILE A 25 -9.926 -0.244 -0.463 1.00 0.00 N ATOM 326 CA ILE A 25 -9.417 1.006 0.089 1.00 0.00 C ATOM 327 C ILE A 25 -10.496 2.083 0.096 1.00 0.00 C ATOM 328 O ILE A 25 -10.809 2.657 1.140 1.00 0.00 O ATOM 329 CB ILE A 25 -8.201 1.518 -0.706 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.077 0.481 -0.686 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.717 2.844 -0.137 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.924 0.822 -1.603 1.00 0.00 C ATOM 0 H ILE A 25 -10.053 -0.238 -1.475 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.109 0.797 1.114 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.503 1.678 -1.741 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.703 0.382 0.333 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.484 -0.489 -0.972 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.857 3.193 -0.709 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.518 3.581 -0.199 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.429 2.709 0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.164 0.043 -1.537 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.284 0.892 -2.629 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.491 1.777 -1.304 1.00 0.00 H new ATOM 344 N CYS A 26 -11.064 2.353 -1.074 1.00 0.00 N ATOM 345 CA CYS A 26 -12.109 3.360 -1.204 1.00 0.00 C ATOM 346 C CYS A 26 -13.489 2.710 -1.243 1.00 0.00 C ATOM 347 O CYS A 26 -14.502 3.360 -0.981 1.00 0.00 O ATOM 348 CB CYS A 26 -11.890 4.194 -2.468 1.00 0.00 C ATOM 349 SG CYS A 26 -11.677 3.205 -3.983 1.00 0.00 S ATOM 0 H CYS A 26 -10.817 1.887 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.059 4.013 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.740 4.864 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.009 4.821 -2.329 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.702 2.361 -3.817 1.00 0.00 H new ATOM 354 N LEU A 27 -13.521 1.423 -1.572 1.00 0.00 N ATOM 355 CA LEU A 27 -14.776 0.683 -1.646 1.00 0.00 C ATOM 356 C LEU A 27 -15.618 1.155 -2.827 1.00 0.00 C ATOM 357 O LEU A 27 -16.826 1.354 -2.701 1.00 0.00 O ATOM 358 CB LEU A 27 -15.565 0.847 -0.345 1.00 0.00 C ATOM 359 CG LEU A 27 -14.760 0.717 0.949 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.578 1.199 2.137 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.313 -0.723 1.156 1.00 0.00 C ATOM 0 H LEU A 27 -12.692 0.870 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.539 -0.371 -1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.044 1.826 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.361 0.103 -0.330 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.872 1.344 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.989 1.099 3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.848 2.245 1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.484 0.599 2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.742 -0.797 2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.188 -1.370 1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.689 -1.034 0.318 1.00 0.00 H new ATOM 373 N ASP A 28 -14.972 1.330 -3.974 1.00 0.00 N ATOM 374 CA ASP A 28 -15.662 1.776 -5.180 1.00 0.00 C ATOM 375 C ASP A 28 -15.406 0.816 -6.338 1.00 0.00 C ATOM 376 O ASP A 28 -14.299 0.299 -6.496 1.00 0.00 O ATOM 377 CB ASP A 28 -15.209 3.186 -5.561 1.00 0.00 C ATOM 378 CG ASP A 28 -15.290 4.154 -4.397 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.239 4.037 -3.594 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.405 5.029 -4.289 1.00 0.00 O ATOM 0 H ASP A 28 -13.972 1.170 -4.095 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.732 1.791 -4.973 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.183 3.148 -5.928 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.827 3.554 -6.380 1.00 0.00 H new ATOM 385 N ILE A 29 -16.436 0.582 -7.144 1.00 0.00 N ATOM 386 CA ILE A 29 -16.322 -0.315 -8.287 1.00 0.00 C ATOM 387 C ILE A 29 -14.943 -0.215 -8.930 1.00 0.00 C ATOM 388 O ILE A 29 -14.636 0.758 -9.620 1.00 0.00 O ATOM 389 CB ILE A 29 -17.394 -0.011 -9.350 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.794 -0.170 -8.754 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.219 -0.924 -10.555 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.899 0.306 -9.671 1.00 0.00 C ATOM 0 H ILE A 29 -17.359 1.001 -7.027 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.472 -1.327 -7.910 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.275 1.021 -9.680 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.960 -1.220 -8.513 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.846 0.385 -7.817 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -17.984 -0.697 -11.298 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.232 -0.766 -10.991 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.315 -1.963 -10.241 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.863 0.163 -9.183 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.758 1.364 -9.892 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.873 -0.265 -10.599 1.00 0.00 H new ATOM 404 N LEU A 30 -14.114 -1.228 -8.700 1.00 0.00 N ATOM 405 CA LEU A 30 -12.767 -1.256 -9.257 1.00 0.00 C ATOM 406 C LEU A 30 -12.808 -1.249 -10.782 1.00 0.00 C ATOM 407 O LEU A 30 -12.983 -2.292 -11.411 1.00 0.00 O ATOM 408 CB LEU A 30 -12.013 -2.491 -8.761 1.00 0.00 C ATOM 409 CG LEU A 30 -11.221 -2.319 -7.465 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.740 -3.667 -6.951 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.046 -1.377 -7.679 1.00 0.00 C ATOM 0 H LEU A 30 -14.352 -2.041 -8.131 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.244 -0.360 -8.922 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.732 -3.298 -8.619 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.325 -2.811 -9.544 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.879 -1.881 -6.715 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.178 -3.525 -6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.599 -4.310 -6.758 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.098 -4.133 -7.698 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.494 -1.266 -6.746 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.387 -1.786 -8.445 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.415 -0.403 -8.000 1.00 0.00 H new ATOM 423 N GLN A 31 -12.644 -0.068 -11.369 1.00 0.00 N ATOM 424 CA GLN A 31 -12.662 0.073 -12.820 1.00 0.00 C ATOM 425 C GLN A 31 -11.349 -0.408 -13.429 1.00 0.00 C ATOM 426 O GLN A 31 -11.327 -0.955 -14.532 1.00 0.00 O ATOM 427 CB GLN A 31 -12.915 1.530 -13.209 1.00 0.00 C ATOM 428 CG GLN A 31 -13.498 1.695 -14.604 1.00 0.00 C ATOM 429 CD GLN A 31 -12.756 0.881 -15.646 1.00 0.00 C ATOM 430 OE1 GLN A 31 -11.621 1.195 -16.003 1.00 0.00 O ATOM 431 NE2 GLN A 31 -13.397 -0.173 -16.139 1.00 0.00 N ATOM 0 H GLN A 31 -12.497 0.805 -10.862 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.471 -0.545 -13.210 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.595 1.978 -12.485 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -11.977 2.082 -13.149 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.546 1.396 -14.593 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -13.470 2.748 -14.883 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.338 -0.396 -15.814 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.949 -0.759 -16.843 1.00 0.00 H new ATOM 440 N LYS A 32 -10.255 -0.199 -12.705 1.00 0.00 N ATOM 441 CA LYS A 32 -8.937 -0.611 -13.172 1.00 0.00 C ATOM 442 C LYS A 32 -8.181 -1.359 -12.079 1.00 0.00 C ATOM 443 O LYS A 32 -7.339 -0.798 -11.377 1.00 0.00 O ATOM 444 CB LYS A 32 -8.129 0.608 -13.623 1.00 0.00 C ATOM 445 CG LYS A 32 -8.871 1.502 -14.602 1.00 0.00 C ATOM 446 CD LYS A 32 -9.667 2.576 -13.881 1.00 0.00 C ATOM 447 CE LYS A 32 -8.843 3.838 -13.675 1.00 0.00 C ATOM 448 NZ LYS A 32 -9.595 4.874 -12.916 1.00 0.00 N ATOM 0 H LYS A 32 -10.255 0.254 -11.791 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.073 -1.283 -14.019 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.852 1.194 -12.747 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.202 0.268 -14.085 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.158 1.970 -15.281 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.543 0.897 -15.212 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.562 2.814 -14.456 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.000 2.196 -12.915 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.926 3.590 -13.140 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.547 4.241 -14.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.999 5.718 -12.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.457 5.130 -13.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.855 4.499 -11.981 1.00 0.00 H new ATOM 462 N PRO A 33 -8.485 -2.657 -11.930 1.00 0.00 N ATOM 463 CA PRO A 33 -7.843 -3.510 -10.925 1.00 0.00 C ATOM 464 C PRO A 33 -6.380 -3.789 -11.250 1.00 0.00 C ATOM 465 O PRO A 33 -6.066 -4.393 -12.276 1.00 0.00 O ATOM 466 CB PRO A 33 -8.660 -4.803 -10.984 1.00 0.00 C ATOM 467 CG PRO A 33 -9.232 -4.828 -12.359 1.00 0.00 C ATOM 468 CD PRO A 33 -9.477 -3.392 -12.732 1.00 0.00 C ATOM 0 HA PRO A 33 -7.830 -3.042 -9.941 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.033 -5.676 -10.800 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.446 -4.810 -10.228 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.544 -5.301 -13.059 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.158 -5.402 -12.386 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.335 -3.224 -13.800 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.495 -3.083 -12.494 1.00 0.00 H new ATOM 476 N VAL A 34 -5.488 -3.346 -10.370 1.00 0.00 N ATOM 477 CA VAL A 34 -4.057 -3.550 -10.563 1.00 0.00 C ATOM 478 C VAL A 34 -3.513 -4.588 -9.588 1.00 0.00 C ATOM 479 O VAL A 34 -3.372 -4.321 -8.394 1.00 0.00 O ATOM 480 CB VAL A 34 -3.274 -2.236 -10.386 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.781 -2.478 -10.544 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.760 -1.189 -11.377 1.00 0.00 C ATOM 0 H VAL A 34 -5.731 -2.843 -9.516 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.924 -3.909 -11.583 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.452 -1.861 -9.378 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.244 -1.538 -10.416 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.447 -3.192 -9.792 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.580 -2.877 -11.538 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.196 -0.267 -11.238 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.613 -1.554 -12.393 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.820 -0.995 -11.211 1.00 0.00 H new ATOM 492 N THR A 35 -3.208 -5.774 -10.104 1.00 0.00 N ATOM 493 CA THR A 35 -2.679 -6.854 -9.280 1.00 0.00 C ATOM 494 C THR A 35 -1.166 -6.743 -9.132 1.00 0.00 C ATOM 495 O THR A 35 -0.415 -7.185 -10.002 1.00 0.00 O ATOM 496 CB THR A 35 -3.027 -8.233 -9.870 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.443 -8.346 -10.053 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.538 -9.350 -8.960 1.00 0.00 C ATOM 0 H THR A 35 -3.318 -6.011 -11.090 1.00 0.00 H new ATOM 0 HA THR A 35 -3.144 -6.760 -8.299 1.00 0.00 H new ATOM 0 HB THR A 35 -2.528 -8.326 -10.835 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.856 -7.461 -9.966 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.795 -10.315 -9.398 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.456 -9.280 -8.847 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.012 -9.257 -7.983 1.00 0.00 H new ATOM 506 N ILE A 36 -0.726 -6.152 -8.027 1.00 0.00 N ATOM 507 CA ILE A 36 0.699 -5.985 -7.766 1.00 0.00 C ATOM 508 C ILE A 36 1.366 -7.327 -7.483 1.00 0.00 C ATOM 509 O ILE A 36 0.715 -8.372 -7.503 1.00 0.00 O ATOM 510 CB ILE A 36 0.946 -5.040 -6.576 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.240 -5.565 -5.324 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.470 -3.634 -6.908 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.207 -4.569 -4.186 1.00 0.00 C ATOM 0 H ILE A 36 -1.335 -5.781 -7.298 1.00 0.00 H new ATOM 0 HA ILE A 36 1.136 -5.547 -8.663 1.00 0.00 H new ATOM 0 HB ILE A 36 2.017 -5.003 -6.378 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.782 -5.843 -5.583 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.742 -6.472 -4.987 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.652 -2.978 -6.057 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.014 -3.261 -7.776 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.597 -3.654 -7.130 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.308 -5.009 -3.332 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.226 -4.309 -3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.321 -3.670 -4.504 1.00 0.00 H new ATOM 525 N ASP A 37 2.667 -7.290 -7.216 1.00 0.00 N ATOM 526 CA ASP A 37 3.423 -8.502 -6.925 1.00 0.00 C ATOM 527 C ASP A 37 2.744 -9.316 -5.828 1.00 0.00 C ATOM 528 O ASP A 37 2.670 -10.543 -5.905 1.00 0.00 O ATOM 529 CB ASP A 37 4.851 -8.150 -6.507 1.00 0.00 C ATOM 530 CG ASP A 37 5.746 -7.856 -7.694 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.849 -8.720 -8.590 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.344 -6.760 -7.729 1.00 0.00 O ATOM 0 H ASP A 37 3.220 -6.433 -7.195 1.00 0.00 H new ATOM 0 HA ASP A 37 3.457 -9.106 -7.832 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.830 -7.282 -5.848 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.273 -8.976 -5.934 1.00 0.00 H new ATOM 537 N CYS A 38 2.249 -8.625 -4.806 1.00 0.00 N ATOM 538 CA CYS A 38 1.578 -9.282 -3.692 1.00 0.00 C ATOM 539 C CYS A 38 0.332 -10.024 -4.168 1.00 0.00 C ATOM 540 O CYS A 38 -0.049 -11.046 -3.600 1.00 0.00 O ATOM 541 CB CYS A 38 1.196 -8.256 -2.623 1.00 0.00 C ATOM 542 SG CYS A 38 -0.444 -7.501 -2.869 1.00 0.00 S ATOM 0 H CYS A 38 2.300 -7.609 -4.727 1.00 0.00 H new ATOM 0 HA CYS A 38 2.269 -10.007 -3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.219 -8.739 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.948 -7.467 -2.606 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.211 -7.791 -1.860 1.00 0.00 H new ATOM 547 N GLY A 39 -0.297 -9.501 -5.216 1.00 0.00 N ATOM 548 CA GLY A 39 -1.492 -10.126 -5.751 1.00 0.00 C ATOM 549 C GLY A 39 -2.726 -9.262 -5.579 1.00 0.00 C ATOM 550 O GLY A 39 -3.479 -9.045 -6.529 1.00 0.00 O ATOM 0 H GLY A 39 -0.000 -8.656 -5.704 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.345 -10.337 -6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.651 -11.083 -5.255 1.00 0.00 H new ATOM 554 N HIS A 40 -2.935 -8.767 -4.363 1.00 0.00 N ATOM 555 CA HIS A 40 -4.087 -7.922 -4.069 1.00 0.00 C ATOM 556 C HIS A 40 -4.368 -6.966 -5.225 1.00 0.00 C ATOM 557 O HIS A 40 -3.457 -6.564 -5.946 1.00 0.00 O ATOM 558 CB HIS A 40 -3.851 -7.131 -2.783 1.00 0.00 C ATOM 559 CG HIS A 40 -3.858 -7.978 -1.548 1.00 0.00 C ATOM 560 ND1 HIS A 40 -2.996 -7.776 -0.491 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.631 -9.035 -1.204 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.237 -8.672 0.448 1.00 0.00 C ATOM 563 NE2 HIS A 40 -4.225 -9.448 0.041 1.00 0.00 N ATOM 0 H HIS A 40 -2.322 -8.936 -3.566 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.955 -8.567 -3.935 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.893 -6.615 -2.854 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.620 -6.364 -2.692 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.283 -7.048 -0.442 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.420 -9.472 -1.798 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.715 -8.756 1.390 1.00 0.00 H new ATOM 571 N ASN A 41 -5.637 -6.607 -5.394 1.00 0.00 N ATOM 572 CA ASN A 41 -6.038 -5.699 -6.462 1.00 0.00 C ATOM 573 C ASN A 41 -6.497 -4.359 -5.894 1.00 0.00 C ATOM 574 O ASN A 41 -7.316 -4.310 -4.977 1.00 0.00 O ATOM 575 CB ASN A 41 -7.159 -6.323 -7.296 1.00 0.00 C ATOM 576 CG ASN A 41 -6.635 -7.295 -8.335 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.353 -6.914 -9.471 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.502 -8.559 -7.949 1.00 0.00 N ATOM 0 H ASN A 41 -6.404 -6.931 -4.805 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.172 -5.525 -7.101 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.854 -6.841 -6.635 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.721 -5.533 -7.793 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.154 -9.259 -8.605 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.748 -8.830 -6.997 1.00 0.00 H new ATOM 585 N PHE A 42 -5.963 -3.275 -6.446 1.00 0.00 N ATOM 586 CA PHE A 42 -6.317 -1.934 -5.995 1.00 0.00 C ATOM 587 C PHE A 42 -6.759 -1.064 -7.168 1.00 0.00 C ATOM 588 O PHE A 42 -6.581 -1.432 -8.330 1.00 0.00 O ATOM 589 CB PHE A 42 -5.130 -1.284 -5.282 1.00 0.00 C ATOM 590 CG PHE A 42 -4.699 -2.017 -4.044 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.522 -2.067 -2.930 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.471 -2.656 -3.993 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.129 -2.741 -1.790 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.073 -3.332 -2.856 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.902 -3.374 -1.752 1.00 0.00 C ATOM 0 H PHE A 42 -5.284 -3.299 -7.206 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.149 -2.020 -5.296 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.288 -1.227 -5.972 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.393 -0.260 -5.015 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.482 -1.573 -2.953 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.817 -2.625 -4.852 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.781 -2.773 -0.929 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.114 -3.828 -2.830 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.592 -3.900 -0.861 1.00 0.00 H new ATOM 605 N CYS A 43 -7.336 0.091 -6.856 1.00 0.00 N ATOM 606 CA CYS A 43 -7.805 1.014 -7.882 1.00 0.00 C ATOM 607 C CYS A 43 -6.784 2.121 -8.126 1.00 0.00 C ATOM 608 O CYS A 43 -6.178 2.639 -7.187 1.00 0.00 O ATOM 609 CB CYS A 43 -9.148 1.624 -7.474 1.00 0.00 C ATOM 610 SG CYS A 43 -9.003 3.181 -6.539 1.00 0.00 S ATOM 0 H CYS A 43 -7.490 0.410 -5.900 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.935 0.453 -8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.740 1.805 -8.371 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.696 0.900 -6.871 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.929 3.228 -5.628 1.00 0.00 H new ATOM 615 N LEU A 44 -6.599 2.479 -9.392 1.00 0.00 N ATOM 616 CA LEU A 44 -5.651 3.525 -9.760 1.00 0.00 C ATOM 617 C LEU A 44 -5.842 4.764 -8.890 1.00 0.00 C ATOM 618 O LEU A 44 -4.877 5.328 -8.374 1.00 0.00 O ATOM 619 CB LEU A 44 -5.816 3.894 -11.235 1.00 0.00 C ATOM 620 CG LEU A 44 -4.980 5.075 -11.730 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.596 4.610 -12.153 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.683 5.781 -12.880 1.00 0.00 C ATOM 0 H LEU A 44 -7.093 2.061 -10.181 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.644 3.141 -9.598 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.566 3.020 -11.837 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.867 4.117 -11.417 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.867 5.784 -10.910 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.016 5.464 -12.502 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.091 4.151 -11.303 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.687 3.880 -12.958 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.074 6.619 -13.220 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.828 5.081 -13.703 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.652 6.150 -12.543 1.00 0.00 H new ATOM 634 N LYS A 45 -7.093 5.181 -8.730 1.00 0.00 N ATOM 635 CA LYS A 45 -7.413 6.350 -7.920 1.00 0.00 C ATOM 636 C LYS A 45 -6.783 6.241 -6.535 1.00 0.00 C ATOM 637 O LYS A 45 -6.523 7.250 -5.879 1.00 0.00 O ATOM 638 CB LYS A 45 -8.929 6.508 -7.792 1.00 0.00 C ATOM 639 CG LYS A 45 -9.366 7.142 -6.483 1.00 0.00 C ATOM 640 CD LYS A 45 -8.947 8.600 -6.402 1.00 0.00 C ATOM 641 CE LYS A 45 -9.029 9.126 -4.977 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.366 8.879 -4.371 1.00 0.00 N ATOM 0 H LYS A 45 -7.903 4.726 -9.151 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.004 7.229 -8.418 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.294 7.116 -8.620 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.397 5.528 -7.886 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.449 7.068 -6.386 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.932 6.591 -5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.928 8.708 -6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.586 9.200 -7.050 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.261 8.648 -4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.820 10.196 -4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.459 9.436 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.109 9.161 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.465 7.868 -4.149 1.00 0.00 H new ATOM 656 N CYS A 46 -6.540 5.011 -6.096 1.00 0.00 N ATOM 657 CA CYS A 46 -5.940 4.769 -4.790 1.00 0.00 C ATOM 658 C CYS A 46 -4.425 4.624 -4.905 1.00 0.00 C ATOM 659 O CYS A 46 -3.672 5.472 -4.426 1.00 0.00 O ATOM 660 CB CYS A 46 -6.537 3.512 -4.156 1.00 0.00 C ATOM 661 SG CYS A 46 -7.984 3.829 -3.096 1.00 0.00 S ATOM 0 H CYS A 46 -6.750 4.165 -6.626 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.158 5.627 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.825 2.820 -4.948 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.768 3.016 -3.564 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.070 3.518 -3.740 1.00 0.00 H new ATOM 666 N ILE A 47 -3.987 3.544 -5.544 1.00 0.00 N ATOM 667 CA ILE A 47 -2.563 3.289 -5.723 1.00 0.00 C ATOM 668 C ILE A 47 -1.809 4.576 -6.039 1.00 0.00 C ATOM 669 O ILE A 47 -0.722 4.817 -5.513 1.00 0.00 O ATOM 670 CB ILE A 47 -2.312 2.270 -6.851 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.002 0.943 -6.532 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.818 2.062 -7.053 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.030 -0.019 -7.699 1.00 0.00 C ATOM 0 H ILE A 47 -4.597 2.832 -5.946 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.195 2.877 -4.783 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.733 2.663 -7.776 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.491 0.470 -5.693 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.024 1.142 -6.211 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.656 1.340 -7.853 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.352 3.010 -7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.375 1.687 -6.130 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.534 -0.938 -7.401 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.566 0.435 -8.532 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.010 -0.248 -8.006 1.00 0.00 H new ATOM 685 N THR A 48 -2.395 5.403 -6.899 1.00 0.00 N ATOM 686 CA THR A 48 -1.779 6.667 -7.285 1.00 0.00 C ATOM 687 C THR A 48 -1.796 7.661 -6.129 1.00 0.00 C ATOM 688 O THR A 48 -0.748 8.141 -5.697 1.00 0.00 O ATOM 689 CB THR A 48 -2.494 7.293 -8.497 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.418 6.410 -9.621 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.875 8.635 -8.856 1.00 0.00 C ATOM 0 H THR A 48 -3.296 5.220 -7.342 1.00 0.00 H new ATOM 0 HA THR A 48 -0.747 6.447 -7.556 1.00 0.00 H new ATOM 0 HB THR A 48 -3.539 7.452 -8.232 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.168 5.780 -9.593 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.396 9.058 -9.715 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.962 9.314 -8.008 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.823 8.496 -9.103 1.00 0.00 H new ATOM 699 N GLN A 49 -2.991 7.965 -5.633 1.00 0.00 N ATOM 700 CA GLN A 49 -3.142 8.903 -4.527 1.00 0.00 C ATOM 701 C GLN A 49 -2.169 8.577 -3.400 1.00 0.00 C ATOM 702 O GLN A 49 -1.480 9.459 -2.886 1.00 0.00 O ATOM 703 CB GLN A 49 -4.578 8.877 -4.002 1.00 0.00 C ATOM 704 CG GLN A 49 -5.508 9.839 -4.724 1.00 0.00 C ATOM 705 CD GLN A 49 -5.250 11.287 -4.357 1.00 0.00 C ATOM 706 OE1 GLN A 49 -4.733 12.061 -5.163 1.00 0.00 O ATOM 707 NE2 GLN A 49 -5.610 11.661 -3.135 1.00 0.00 N ATOM 0 H GLN A 49 -3.868 7.576 -5.979 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.917 9.903 -4.898 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.972 7.865 -4.096 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.572 9.120 -2.939 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.389 9.714 -5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.541 9.587 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.035 10.986 -2.500 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.461 12.623 -2.832 1.00 0.00 H new ATOM 716 N ILE A 50 -2.118 7.305 -3.019 1.00 0.00 N ATOM 717 CA ILE A 50 -1.229 6.862 -1.952 1.00 0.00 C ATOM 718 C ILE A 50 0.201 7.332 -2.198 1.00 0.00 C ATOM 719 O ILE A 50 0.902 7.732 -1.269 1.00 0.00 O ATOM 720 CB ILE A 50 -1.236 5.328 -1.813 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.648 4.830 -1.495 1.00 0.00 C ATOM 722 CG2 ILE A 50 -0.258 4.889 -0.734 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.881 3.387 -1.887 1.00 0.00 C ATOM 0 H ILE A 50 -2.682 6.563 -3.433 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.601 7.304 -1.028 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.921 4.890 -2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.832 4.942 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.372 5.460 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.275 3.803 -0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.747 5.217 -0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.545 5.333 0.219 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.902 3.101 -1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.729 3.272 -2.960 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.181 2.747 -1.351 1.00 0.00 H new ATOM 840 N LYS A 59 4.969 -0.430 -0.219 1.00 0.00 N ATOM 841 CA LYS A 59 4.599 -1.703 0.388 1.00 0.00 C ATOM 842 C LYS A 59 3.085 -1.813 0.542 1.00 0.00 C ATOM 843 O LYS A 59 2.470 -1.052 1.290 1.00 0.00 O ATOM 844 CB LYS A 59 5.273 -1.856 1.753 1.00 0.00 C ATOM 845 CG LYS A 59 5.579 -3.298 2.122 1.00 0.00 C ATOM 846 CD LYS A 59 6.729 -3.388 3.111 1.00 0.00 C ATOM 847 CE LYS A 59 6.363 -2.764 4.449 1.00 0.00 C ATOM 848 NZ LYS A 59 7.555 -2.585 5.323 1.00 0.00 N ATOM 0 HA LYS A 59 4.939 -2.503 -0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.201 -1.284 1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.628 -1.423 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.691 -3.761 2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.827 -3.860 1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 59 7.003 -4.433 3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 59 7.604 -2.884 2.700 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.888 -1.798 4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.633 -3.395 4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.263 -2.157 6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.994 -3.510 5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 8.241 -1.963 4.851 1.00 0.00 H new ATOM 862 N CYS A 60 2.490 -2.765 -0.169 1.00 0.00 N ATOM 863 CA CYS A 60 1.049 -2.975 -0.111 1.00 0.00 C ATOM 864 C CYS A 60 0.518 -2.723 1.298 1.00 0.00 C ATOM 865 O CYS A 60 1.121 -3.121 2.295 1.00 0.00 O ATOM 866 CB CYS A 60 0.702 -4.399 -0.551 1.00 0.00 C ATOM 867 SG CYS A 60 -1.044 -4.852 -0.293 1.00 0.00 S ATOM 0 H CYS A 60 2.984 -3.403 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 60 0.576 -2.266 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.943 -4.510 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.333 -5.101 -0.005 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.790 -4.203 -1.137 1.00 0.00 H new ATOM 872 N PRO A 61 -0.636 -2.046 1.383 1.00 0.00 N ATOM 873 CA PRO A 61 -1.274 -1.727 2.664 1.00 0.00 C ATOM 874 C PRO A 61 -1.834 -2.964 3.357 1.00 0.00 C ATOM 875 O PRO A 61 -1.571 -3.199 4.538 1.00 0.00 O ATOM 876 CB PRO A 61 -2.407 -0.776 2.269 1.00 0.00 C ATOM 877 CG PRO A 61 -2.714 -1.122 0.853 1.00 0.00 C ATOM 878 CD PRO A 61 -1.409 -1.542 0.236 1.00 0.00 C ATOM 0 HA PRO A 61 -0.568 -1.299 3.375 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.279 -0.912 2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.101 0.266 2.365 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.448 -1.926 0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.138 -0.267 0.326 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.552 -2.312 -0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -0.907 -0.706 -0.251 1.00 0.00 H new ATOM 886 N LEU A 62 -2.607 -3.751 2.618 1.00 0.00 N ATOM 887 CA LEU A 62 -3.205 -4.966 3.162 1.00 0.00 C ATOM 888 C LEU A 62 -2.134 -5.893 3.729 1.00 0.00 C ATOM 889 O LEU A 62 -2.205 -6.307 4.886 1.00 0.00 O ATOM 890 CB LEU A 62 -4.005 -5.693 2.080 1.00 0.00 C ATOM 891 CG LEU A 62 -5.481 -5.312 1.967 1.00 0.00 C ATOM 892 CD1 LEU A 62 -5.627 -3.886 1.457 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.215 -6.284 1.054 1.00 0.00 C ATOM 0 H LEU A 62 -2.835 -3.570 1.640 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.877 -4.680 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.528 -5.508 1.118 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.940 -6.765 2.267 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.928 -5.369 2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.685 -3.633 1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.137 -3.200 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.164 -3.802 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.264 -5.997 0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.767 -6.260 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.140 -7.292 1.461 1.00 0.00 H new ATOM 905 N CYS A 63 -1.142 -6.214 2.906 1.00 0.00 N ATOM 906 CA CYS A 63 -0.054 -7.091 3.324 1.00 0.00 C ATOM 907 C CYS A 63 1.295 -6.392 3.178 1.00 0.00 C ATOM 908 O CYS A 63 1.555 -5.724 2.177 1.00 0.00 O ATOM 909 CB CYS A 63 -0.065 -8.380 2.501 1.00 0.00 C ATOM 910 SG CYS A 63 0.419 -8.155 0.760 1.00 0.00 S ATOM 0 H CYS A 63 -1.069 -5.880 1.945 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.203 -7.338 4.375 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.610 -9.100 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.065 -8.812 2.536 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.072 -7.037 0.314 1.00 0.00 H new ATOM 915 N LYS A 64 2.149 -6.552 4.182 1.00 0.00 N ATOM 916 CA LYS A 64 3.472 -5.939 4.166 1.00 0.00 C ATOM 917 C LYS A 64 4.447 -6.770 3.338 1.00 0.00 C ATOM 918 O LYS A 64 5.281 -7.495 3.882 1.00 0.00 O ATOM 919 CB LYS A 64 4.003 -5.785 5.593 1.00 0.00 C ATOM 920 CG LYS A 64 3.121 -4.923 6.480 1.00 0.00 C ATOM 921 CD LYS A 64 3.314 -3.444 6.190 1.00 0.00 C ATOM 922 CE LYS A 64 2.059 -2.645 6.506 1.00 0.00 C ATOM 923 NZ LYS A 64 1.832 -2.526 7.973 1.00 0.00 N ATOM 0 H LYS A 64 1.949 -7.101 5.018 1.00 0.00 H new ATOM 0 HA LYS A 64 3.382 -4.953 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.102 -6.773 6.043 1.00 0.00 H new ATOM 0 HB3 LYS A 64 5.002 -5.350 5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.076 -5.191 6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.351 -5.122 7.527 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.147 -3.062 6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.578 -3.309 5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.143 -1.650 6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.197 -3.125 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.967 -1.975 8.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.727 -3.475 8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 2.643 -2.045 8.412 1.00 0.00 H new