USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=12 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 -2:sc= 0.813 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.735 K(o=1.5,f=-1.5) USER MOD Set 2.1: A 38 CYS SG : rot 176:sc= -5.73! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -0.44 K(o=-6.7,f=-11) USER MOD Set 2.3: A 60 CYS SG : rot 63:sc= 0.602 USER MOD Set 2.4: A 63 CYS SG : rot -36:sc= -1.14 USER MOD Set 3.1: A 23 CYS SG : rot 165:sc= -0.5 USER MOD Set 3.2: A 26 CYS SG : rot -52:sc= 0.582 USER MOD Set 3.3: A 43 CYS SG : rot -145:sc= -0.675 USER MOD Set 3.4: A 46 CYS SG : rot 107:sc= -4.99! USER MOD Single : A 31 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.6) USER MOD Single : A 32 LYS NZ :NH3+ 138:sc=-0.00652 (180deg=-1.44!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 86:sc= 0.328 USER MOD Single : A 49 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.0057) USER MOD Single : A 59 LYS NZ :NH3+ 161:sc= -0.0443 (180deg=-0.27) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.845 -6.768 -8.446 1.00 0.00 N ATOM 267 CA VAL A 21 -14.804 -6.511 -7.458 1.00 0.00 C ATOM 268 C VAL A 21 -14.719 -5.026 -7.124 1.00 0.00 C ATOM 269 O VAL A 21 -14.784 -4.175 -8.011 1.00 0.00 O ATOM 270 CB VAL A 21 -13.428 -6.994 -7.954 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.896 -6.068 -9.038 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.448 -7.089 -6.795 1.00 0.00 C ATOM 0 HA VAL A 21 -15.074 -7.068 -6.561 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.545 -7.989 -8.384 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.923 -6.425 -9.376 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.590 -6.055 -9.878 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.793 -5.060 -8.637 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.481 -7.432 -7.163 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.334 -6.108 -6.334 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.826 -7.796 -6.056 1.00 0.00 H new ATOM 282 N ILE A 22 -14.572 -4.722 -5.839 1.00 0.00 N ATOM 283 CA ILE A 22 -14.477 -3.340 -5.387 1.00 0.00 C ATOM 284 C ILE A 22 -13.179 -3.099 -4.624 1.00 0.00 C ATOM 285 O ILE A 22 -12.594 -4.027 -4.064 1.00 0.00 O ATOM 286 CB ILE A 22 -15.667 -2.958 -4.487 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.910 -3.757 -4.881 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.941 -1.464 -4.576 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.071 -3.579 -3.928 1.00 0.00 C ATOM 0 H ILE A 22 -14.516 -5.415 -5.092 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.492 -2.715 -6.280 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.415 -3.200 -3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.223 -3.457 -5.881 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.651 -4.815 -4.932 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.785 -1.210 -3.934 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.059 -0.912 -4.251 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -16.176 -1.198 -5.607 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.917 -4.175 -4.270 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.777 -3.906 -2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.357 -2.528 -3.895 1.00 0.00 H new ATOM 301 N CYS A 23 -12.734 -1.847 -4.605 1.00 0.00 N ATOM 302 CA CYS A 23 -11.505 -1.482 -3.909 1.00 0.00 C ATOM 303 C CYS A 23 -11.727 -1.440 -2.400 1.00 0.00 C ATOM 304 O CYS A 23 -12.520 -0.651 -1.886 1.00 0.00 O ATOM 305 CB CYS A 23 -11.001 -0.124 -4.400 1.00 0.00 C ATOM 306 SG CYS A 23 -9.336 0.311 -3.802 1.00 0.00 S ATOM 0 H CYS A 23 -13.206 -1.068 -5.064 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.754 -2.241 -4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.996 -0.123 -5.490 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.702 0.648 -4.084 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.869 1.303 -4.501 1.00 0.00 H new ATOM 311 N PRO A 24 -11.009 -2.308 -1.672 1.00 0.00 N ATOM 312 CA PRO A 24 -11.109 -2.389 -0.212 1.00 0.00 C ATOM 313 C PRO A 24 -10.512 -1.167 0.479 1.00 0.00 C ATOM 314 O PRO A 24 -10.466 -1.098 1.707 1.00 0.00 O ATOM 315 CB PRO A 24 -10.301 -3.644 0.130 1.00 0.00 C ATOM 316 CG PRO A 24 -9.336 -3.791 -0.996 1.00 0.00 C ATOM 317 CD PRO A 24 -10.045 -3.278 -2.219 1.00 0.00 C ATOM 0 HA PRO A 24 -12.145 -2.428 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.784 -3.534 1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.946 -4.519 0.216 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.425 -3.223 -0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.041 -4.833 -1.124 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.353 -2.807 -2.917 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.546 -4.081 -2.760 1.00 0.00 H new ATOM 325 N ILE A 25 -10.058 -0.206 -0.318 1.00 0.00 N ATOM 326 CA ILE A 25 -9.467 1.014 0.217 1.00 0.00 C ATOM 327 C ILE A 25 -10.477 2.156 0.228 1.00 0.00 C ATOM 328 O ILE A 25 -10.705 2.788 1.260 1.00 0.00 O ATOM 329 CB ILE A 25 -8.232 1.444 -0.596 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.157 0.357 -0.546 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.684 2.762 -0.069 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.918 0.694 -1.346 1.00 0.00 C ATOM 0 H ILE A 25 -10.088 -0.249 -1.337 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.161 0.794 1.240 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.531 1.586 -1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.873 0.186 0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.578 -0.576 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.811 3.053 -0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.450 3.533 -0.152 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.398 2.645 0.976 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.199 -0.122 -1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.188 0.837 -2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.473 1.610 -0.958 1.00 0.00 H new ATOM 344 N CYS A 26 -11.083 2.414 -0.926 1.00 0.00 N ATOM 345 CA CYS A 26 -12.071 3.479 -1.050 1.00 0.00 C ATOM 346 C CYS A 26 -13.480 2.903 -1.160 1.00 0.00 C ATOM 347 O CYS A 26 -14.468 3.600 -0.924 1.00 0.00 O ATOM 348 CB CYS A 26 -11.766 4.346 -2.273 1.00 0.00 C ATOM 349 SG CYS A 26 -11.540 3.404 -3.815 1.00 0.00 S ATOM 0 H CYS A 26 -10.907 1.900 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.018 4.096 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.579 5.059 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.863 4.925 -2.078 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.657 2.469 -3.627 1.00 0.00 H new ATOM 354 N LEU A 27 -13.565 1.627 -1.519 1.00 0.00 N ATOM 355 CA LEU A 27 -14.853 0.956 -1.660 1.00 0.00 C ATOM 356 C LEU A 27 -15.608 1.477 -2.880 1.00 0.00 C ATOM 357 O LEU A 27 -16.815 1.709 -2.822 1.00 0.00 O ATOM 358 CB LEU A 27 -15.696 1.158 -0.400 1.00 0.00 C ATOM 359 CG LEU A 27 -14.942 1.099 0.929 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.819 1.607 2.063 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.469 -0.319 1.211 1.00 0.00 C ATOM 0 H LEU A 27 -12.758 1.036 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.667 -0.109 -1.798 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.192 2.126 -0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.478 0.399 -0.385 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.067 1.745 0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.266 1.558 3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.107 2.640 1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.713 0.988 2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.934 -0.342 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.329 -0.986 1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.804 -0.646 0.412 1.00 0.00 H new ATOM 373 N ASP A 28 -14.888 1.657 -3.982 1.00 0.00 N ATOM 374 CA ASP A 28 -15.490 2.147 -5.216 1.00 0.00 C ATOM 375 C ASP A 28 -15.364 1.112 -6.330 1.00 0.00 C ATOM 376 O ASP A 28 -14.345 0.431 -6.445 1.00 0.00 O ATOM 377 CB ASP A 28 -14.830 3.458 -5.645 1.00 0.00 C ATOM 378 CG ASP A 28 -15.369 3.973 -6.965 1.00 0.00 C ATOM 379 OD1 ASP A 28 -14.886 3.514 -8.021 1.00 0.00 O ATOM 380 OD2 ASP A 28 -16.272 4.835 -6.942 1.00 0.00 O ATOM 0 H ASP A 28 -13.887 1.471 -4.046 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.549 2.326 -5.029 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.988 4.211 -4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.753 3.309 -5.729 1.00 0.00 H new ATOM 385 N ILE A 29 -16.406 1.000 -7.147 1.00 0.00 N ATOM 386 CA ILE A 29 -16.411 0.049 -8.251 1.00 0.00 C ATOM 387 C ILE A 29 -15.072 0.044 -8.980 1.00 0.00 C ATOM 388 O ILE A 29 -14.792 0.925 -9.795 1.00 0.00 O ATOM 389 CB ILE A 29 -17.531 0.364 -9.261 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.889 0.394 -8.557 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.533 -0.660 -10.386 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.022 -0.636 -7.457 1.00 0.00 C ATOM 0 H ILE A 29 -17.257 1.556 -7.065 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.589 -0.935 -7.818 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.345 1.348 -9.692 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.049 1.386 -8.136 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.675 0.230 -9.294 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.330 -0.424 -11.091 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.573 -0.636 -10.902 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.698 -1.655 -9.972 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.009 -0.557 -7.002 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -18.894 -1.634 -7.876 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.258 -0.460 -6.699 1.00 0.00 H new ATOM 404 N LEU A 30 -14.246 -0.953 -8.682 1.00 0.00 N ATOM 405 CA LEU A 30 -12.935 -1.075 -9.310 1.00 0.00 C ATOM 406 C LEU A 30 -13.063 -1.152 -10.828 1.00 0.00 C ATOM 407 O LEU A 30 -13.082 -2.239 -11.404 1.00 0.00 O ATOM 408 CB LEU A 30 -12.209 -2.314 -8.784 1.00 0.00 C ATOM 409 CG LEU A 30 -11.365 -2.114 -7.525 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.950 -3.456 -6.942 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.141 -1.263 -7.833 1.00 0.00 C ATOM 0 H LEU A 30 -14.461 -1.689 -8.009 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.355 -0.187 -9.058 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.951 -3.086 -8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.562 -2.694 -9.574 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.970 -1.591 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.350 -3.294 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.839 -4.031 -6.684 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.363 -4.006 -7.677 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.552 -1.131 -6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.534 -1.759 -8.591 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.459 -0.289 -8.204 1.00 0.00 H new ATOM 423 N GLN A 31 -13.149 0.009 -11.469 1.00 0.00 N ATOM 424 CA GLN A 31 -13.273 0.073 -12.921 1.00 0.00 C ATOM 425 C GLN A 31 -11.949 -0.268 -13.596 1.00 0.00 C ATOM 426 O GLN A 31 -11.923 -0.907 -14.648 1.00 0.00 O ATOM 427 CB GLN A 31 -13.737 1.464 -13.354 1.00 0.00 C ATOM 428 CG GLN A 31 -14.160 1.539 -14.812 1.00 0.00 C ATOM 429 CD GLN A 31 -12.994 1.801 -15.745 1.00 0.00 C ATOM 430 OE1 GLN A 31 -12.469 0.883 -16.375 1.00 0.00 O ATOM 431 NE2 GLN A 31 -12.582 3.060 -15.838 1.00 0.00 N ATOM 0 H GLN A 31 -13.135 0.918 -11.006 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.017 -0.662 -13.229 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -14.573 1.771 -12.726 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.931 2.177 -13.181 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.644 0.604 -15.095 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.901 2.330 -14.931 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.046 3.790 -15.297 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.801 3.297 -16.450 1.00 0.00 H new ATOM 440 N LYS A 32 -10.851 0.162 -12.985 1.00 0.00 N ATOM 441 CA LYS A 32 -9.522 -0.097 -13.525 1.00 0.00 C ATOM 442 C LYS A 32 -8.591 -0.638 -12.445 1.00 0.00 C ATOM 443 O LYS A 32 -7.617 0.005 -12.052 1.00 0.00 O ATOM 444 CB LYS A 32 -8.934 1.182 -14.126 1.00 0.00 C ATOM 445 CG LYS A 32 -9.468 2.454 -13.490 1.00 0.00 C ATOM 446 CD LYS A 32 -8.769 2.756 -12.175 1.00 0.00 C ATOM 447 CE LYS A 32 -9.529 3.794 -11.365 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.580 3.173 -10.513 1.00 0.00 N ATOM 0 H LYS A 32 -10.855 0.692 -12.114 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.617 -0.849 -14.308 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.850 1.159 -14.018 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.147 1.203 -15.195 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.331 3.290 -14.176 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.540 2.354 -13.319 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.673 1.839 -11.594 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.759 3.115 -12.373 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.831 4.346 -10.736 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.989 4.516 -12.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.577 3.623 -9.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.511 3.305 -10.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.387 2.156 -10.410 1.00 0.00 H new ATOM 462 N PRO A 33 -8.894 -1.848 -11.953 1.00 0.00 N ATOM 463 CA PRO A 33 -8.096 -2.503 -10.912 1.00 0.00 C ATOM 464 C PRO A 33 -6.729 -2.945 -11.423 1.00 0.00 C ATOM 465 O PRO A 33 -6.566 -3.253 -12.604 1.00 0.00 O ATOM 466 CB PRO A 33 -8.942 -3.719 -10.527 1.00 0.00 C ATOM 467 CG PRO A 33 -9.766 -4.004 -11.735 1.00 0.00 C ATOM 468 CD PRO A 33 -10.041 -2.671 -12.374 1.00 0.00 C ATOM 0 HA PRO A 33 -7.885 -1.833 -10.078 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.315 -4.571 -10.266 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.569 -3.507 -9.661 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.236 -4.664 -12.422 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.695 -4.506 -11.464 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.102 -2.751 -13.459 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.986 -2.249 -12.032 1.00 0.00 H new ATOM 476 N VAL A 34 -5.748 -2.976 -10.526 1.00 0.00 N ATOM 477 CA VAL A 34 -4.395 -3.383 -10.887 1.00 0.00 C ATOM 478 C VAL A 34 -3.839 -4.389 -9.885 1.00 0.00 C ATOM 479 O VAL A 34 -3.904 -4.178 -8.674 1.00 0.00 O ATOM 480 CB VAL A 34 -3.446 -2.172 -10.962 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.023 -2.626 -11.249 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.924 -1.187 -12.018 1.00 0.00 C ATOM 0 H VAL A 34 -5.865 -2.724 -9.545 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.456 -3.849 -11.871 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.452 -1.666 -9.997 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.367 -1.757 -11.298 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.686 -3.291 -10.454 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.995 -3.156 -12.201 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.242 -0.337 -12.058 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.948 -1.679 -12.990 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.925 -0.838 -11.763 1.00 0.00 H new ATOM 492 N THR A 35 -3.290 -5.486 -10.399 1.00 0.00 N ATOM 493 CA THR A 35 -2.723 -6.526 -9.551 1.00 0.00 C ATOM 494 C THR A 35 -1.211 -6.371 -9.427 1.00 0.00 C ATOM 495 O THR A 35 -0.482 -6.506 -10.409 1.00 0.00 O ATOM 496 CB THR A 35 -3.040 -7.931 -10.096 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.442 -8.048 -10.363 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.616 -9.005 -9.105 1.00 0.00 C ATOM 0 H THR A 35 -3.226 -5.676 -11.399 1.00 0.00 H new ATOM 0 HA THR A 35 -3.179 -6.415 -8.567 1.00 0.00 H new ATOM 0 HB THR A 35 -2.481 -8.072 -11.021 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.894 -7.218 -10.105 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.850 -9.989 -9.512 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.543 -8.932 -8.926 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.151 -8.865 -8.166 1.00 0.00 H new ATOM 506 N ILE A 36 -0.748 -6.086 -8.215 1.00 0.00 N ATOM 507 CA ILE A 36 0.678 -5.914 -7.963 1.00 0.00 C ATOM 508 C ILE A 36 1.349 -7.251 -7.668 1.00 0.00 C ATOM 509 O ILE A 36 0.716 -8.305 -7.742 1.00 0.00 O ATOM 510 CB ILE A 36 0.930 -4.955 -6.785 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.203 -5.448 -5.532 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.481 -3.546 -7.144 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.432 -4.576 -4.318 1.00 0.00 C ATOM 0 H ILE A 36 -1.339 -5.969 -7.392 1.00 0.00 H new ATOM 0 HA ILE A 36 1.109 -5.486 -8.868 1.00 0.00 H new ATOM 0 HB ILE A 36 2.000 -4.933 -6.576 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.866 -5.497 -5.738 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.531 -6.463 -5.307 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.665 -2.880 -6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.039 -3.196 -8.012 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.584 -3.551 -7.376 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.113 -4.986 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.497 -4.547 -4.086 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.078 -3.566 -4.524 1.00 0.00 H new ATOM 525 N ASP A 37 2.633 -7.201 -7.332 1.00 0.00 N ATOM 526 CA ASP A 37 3.390 -8.408 -7.022 1.00 0.00 C ATOM 527 C ASP A 37 2.773 -9.148 -5.840 1.00 0.00 C ATOM 528 O ASP A 37 2.632 -10.372 -5.865 1.00 0.00 O ATOM 529 CB ASP A 37 4.847 -8.057 -6.716 1.00 0.00 C ATOM 530 CG ASP A 37 5.654 -9.264 -6.278 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.316 -9.856 -5.232 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.622 -9.616 -6.982 1.00 0.00 O ATOM 0 H ASP A 37 3.172 -6.337 -7.267 1.00 0.00 H new ATOM 0 HA ASP A 37 3.357 -9.062 -7.894 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.306 -7.619 -7.602 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.878 -7.299 -5.933 1.00 0.00 H new ATOM 537 N CYS A 38 2.407 -8.400 -4.805 1.00 0.00 N ATOM 538 CA CYS A 38 1.807 -8.984 -3.612 1.00 0.00 C ATOM 539 C CYS A 38 0.723 -9.992 -3.987 1.00 0.00 C ATOM 540 O CYS A 38 0.657 -11.085 -3.427 1.00 0.00 O ATOM 541 CB CYS A 38 1.214 -7.888 -2.725 1.00 0.00 C ATOM 542 SG CYS A 38 -0.522 -7.483 -3.102 1.00 0.00 S ATOM 0 H CYS A 38 2.516 -7.386 -4.769 1.00 0.00 H new ATOM 0 HA CYS A 38 2.589 -9.505 -3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.285 -8.201 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.817 -6.986 -2.829 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.958 -6.604 -2.249 1.00 0.00 H new ATOM 547 N GLY A 39 -0.125 -9.614 -4.939 1.00 0.00 N ATOM 548 CA GLY A 39 -1.194 -10.495 -5.372 1.00 0.00 C ATOM 549 C GLY A 39 -2.565 -9.974 -4.991 1.00 0.00 C ATOM 550 O GLY A 39 -3.470 -10.752 -4.687 1.00 0.00 O ATOM 0 H GLY A 39 -0.091 -8.714 -5.418 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.143 -10.618 -6.454 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.048 -11.481 -4.932 1.00 0.00 H new ATOM 554 N HIS A 40 -2.720 -8.654 -5.004 1.00 0.00 N ATOM 555 CA HIS A 40 -3.991 -8.029 -4.656 1.00 0.00 C ATOM 556 C HIS A 40 -4.409 -7.018 -5.719 1.00 0.00 C ATOM 557 O HIS A 40 -3.567 -6.447 -6.411 1.00 0.00 O ATOM 558 CB HIS A 40 -3.889 -7.342 -3.294 1.00 0.00 C ATOM 559 CG HIS A 40 -3.820 -8.300 -2.144 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.226 -7.987 -0.940 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.275 -9.568 -2.019 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.317 -9.023 -0.124 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.951 -9.995 -0.755 1.00 0.00 N ATOM 0 H HIS A 40 -1.981 -7.996 -5.252 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.750 -8.810 -4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.003 -6.708 -3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.751 -6.688 -3.160 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.785 -7.095 -0.714 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.796 -10.138 -2.773 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.938 -9.067 0.886 1.00 0.00 H new ATOM 571 N ASN A 41 -5.715 -6.803 -5.843 1.00 0.00 N ATOM 572 CA ASN A 41 -6.244 -5.861 -6.823 1.00 0.00 C ATOM 573 C ASN A 41 -6.674 -4.561 -6.151 1.00 0.00 C ATOM 574 O ASN A 41 -7.430 -4.572 -5.179 1.00 0.00 O ATOM 575 CB ASN A 41 -7.429 -6.480 -7.567 1.00 0.00 C ATOM 576 CG ASN A 41 -6.993 -7.333 -8.742 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.680 -6.818 -9.816 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.970 -8.646 -8.543 1.00 0.00 N ATOM 0 H ASN A 41 -6.426 -7.268 -5.278 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.452 -5.635 -7.537 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.010 -7.090 -6.875 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.086 -5.686 -7.922 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.685 -9.271 -9.297 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.238 -9.029 -7.636 1.00 0.00 H new ATOM 585 N PHE A 42 -6.187 -3.441 -6.676 1.00 0.00 N ATOM 586 CA PHE A 42 -6.521 -2.132 -6.127 1.00 0.00 C ATOM 587 C PHE A 42 -6.867 -1.147 -7.240 1.00 0.00 C ATOM 588 O PHE A 42 -6.577 -1.390 -8.412 1.00 0.00 O ATOM 589 CB PHE A 42 -5.354 -1.591 -5.297 1.00 0.00 C ATOM 590 CG PHE A 42 -5.113 -2.359 -4.029 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.988 -2.249 -2.960 1.00 0.00 C ATOM 592 CD2 PHE A 42 -4.012 -3.191 -3.906 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.770 -2.954 -1.792 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.789 -3.899 -2.740 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.668 -3.780 -1.682 1.00 0.00 C ATOM 0 H PHE A 42 -5.560 -3.414 -7.480 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.393 -2.247 -5.484 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.448 -1.611 -5.902 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.548 -0.548 -5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.851 -1.604 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.321 -3.287 -4.730 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.460 -2.860 -0.966 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.928 -4.545 -2.657 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.494 -4.332 -0.770 1.00 0.00 H new ATOM 605 N CYS A 43 -7.491 -0.035 -6.865 1.00 0.00 N ATOM 606 CA CYS A 43 -7.879 0.986 -7.830 1.00 0.00 C ATOM 607 C CYS A 43 -6.766 2.014 -8.011 1.00 0.00 C ATOM 608 O CYS A 43 -6.150 2.457 -7.041 1.00 0.00 O ATOM 609 CB CYS A 43 -9.163 1.684 -7.377 1.00 0.00 C ATOM 610 SG CYS A 43 -8.883 3.163 -6.350 1.00 0.00 S ATOM 0 H CYS A 43 -7.739 0.182 -5.899 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.057 0.496 -8.787 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.738 1.970 -8.257 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.771 0.975 -6.815 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.820 3.253 -5.454 1.00 0.00 H new ATOM 615 N LEU A 44 -6.513 2.390 -9.260 1.00 0.00 N ATOM 616 CA LEU A 44 -5.474 3.366 -9.570 1.00 0.00 C ATOM 617 C LEU A 44 -5.557 4.566 -8.633 1.00 0.00 C ATOM 618 O LEU A 44 -4.567 4.951 -8.010 1.00 0.00 O ATOM 619 CB LEU A 44 -5.599 3.829 -11.023 1.00 0.00 C ATOM 620 CG LEU A 44 -4.551 4.836 -11.498 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.168 4.204 -11.507 1.00 0.00 C ATOM 622 CD2 LEU A 44 -4.908 5.364 -12.881 1.00 0.00 C ATOM 0 H LEU A 44 -7.013 2.034 -10.074 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.506 2.886 -9.430 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.550 2.952 -11.668 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.586 4.270 -11.159 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.539 5.675 -10.802 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.436 4.936 -11.848 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.911 3.876 -10.500 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.164 3.347 -12.180 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.152 6.079 -13.204 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.948 4.535 -13.588 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -5.880 5.856 -12.843 1.00 0.00 H new ATOM 634 N LYS A 45 -6.745 5.152 -8.535 1.00 0.00 N ATOM 635 CA LYS A 45 -6.961 6.307 -7.671 1.00 0.00 C ATOM 636 C LYS A 45 -6.340 6.080 -6.296 1.00 0.00 C ATOM 637 O LYS A 45 -5.948 7.030 -5.616 1.00 0.00 O ATOM 638 CB LYS A 45 -8.458 6.590 -7.526 1.00 0.00 C ATOM 639 CG LYS A 45 -8.840 7.168 -6.175 1.00 0.00 C ATOM 640 CD LYS A 45 -10.066 8.060 -6.276 1.00 0.00 C ATOM 641 CE LYS A 45 -9.740 9.380 -6.957 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.926 10.280 -7.019 1.00 0.00 N ATOM 0 H LYS A 45 -7.574 4.846 -9.044 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.478 7.169 -8.131 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.765 7.284 -8.309 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.011 5.664 -7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.036 6.357 -5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.004 7.741 -5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.847 7.544 -6.834 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.461 8.252 -5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.934 9.878 -6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.377 9.188 -7.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.663 11.169 -7.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.686 9.816 -7.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -11.258 10.484 -6.055 1.00 0.00 H new ATOM 656 N CYS A 46 -6.253 4.818 -5.892 1.00 0.00 N ATOM 657 CA CYS A 46 -5.679 4.466 -4.599 1.00 0.00 C ATOM 658 C CYS A 46 -4.194 4.141 -4.733 1.00 0.00 C ATOM 659 O CYS A 46 -3.339 4.884 -4.249 1.00 0.00 O ATOM 660 CB CYS A 46 -6.421 3.272 -3.996 1.00 0.00 C ATOM 661 SG CYS A 46 -7.811 3.731 -2.911 1.00 0.00 S ATOM 0 H CYS A 46 -6.573 4.021 -6.442 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.787 5.325 -3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.797 2.645 -4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.714 2.668 -3.427 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.934 3.477 -3.514 1.00 0.00 H new ATOM 666 N ILE A 47 -3.896 3.026 -5.391 1.00 0.00 N ATOM 667 CA ILE A 47 -2.515 2.603 -5.590 1.00 0.00 C ATOM 668 C ILE A 47 -1.604 3.800 -5.842 1.00 0.00 C ATOM 669 O ILE A 47 -0.437 3.802 -5.449 1.00 0.00 O ATOM 670 CB ILE A 47 -2.391 1.621 -6.770 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.238 0.373 -6.513 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.934 1.243 -6.993 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.356 -0.536 -7.717 1.00 0.00 C ATOM 0 H ILE A 47 -4.592 2.399 -5.795 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.205 2.099 -4.675 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.761 2.109 -7.672 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.803 -0.188 -5.686 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.236 0.679 -6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.862 0.549 -7.830 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.355 2.140 -7.215 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.539 0.770 -6.094 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.970 -1.400 -7.462 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.819 0.008 -8.540 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.364 -0.872 -8.018 1.00 0.00 H new ATOM 685 N THR A 48 -2.146 4.821 -6.501 1.00 0.00 N ATOM 686 CA THR A 48 -1.384 6.025 -6.806 1.00 0.00 C ATOM 687 C THR A 48 -1.347 6.969 -5.610 1.00 0.00 C ATOM 688 O THR A 48 -0.274 7.332 -5.128 1.00 0.00 O ATOM 689 CB THR A 48 -1.973 6.771 -8.017 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.057 5.890 -9.143 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.121 7.979 -8.375 1.00 0.00 C ATOM 0 H THR A 48 -3.110 4.837 -6.833 1.00 0.00 H new ATOM 0 HA THR A 48 -0.370 5.705 -7.045 1.00 0.00 H new ATOM 0 HB THR A 48 -2.972 7.116 -7.751 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.900 5.391 -9.106 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.557 8.490 -9.233 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.084 8.662 -7.526 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.111 7.652 -8.622 1.00 0.00 H new ATOM 699 N GLN A 49 -2.524 7.363 -5.136 1.00 0.00 N ATOM 700 CA GLN A 49 -2.625 8.266 -3.996 1.00 0.00 C ATOM 701 C GLN A 49 -1.635 7.876 -2.903 1.00 0.00 C ATOM 702 O GLN A 49 -0.923 8.725 -2.366 1.00 0.00 O ATOM 703 CB GLN A 49 -4.049 8.258 -3.436 1.00 0.00 C ATOM 704 CG GLN A 49 -4.993 9.204 -4.161 1.00 0.00 C ATOM 705 CD GLN A 49 -4.874 10.634 -3.673 1.00 0.00 C ATOM 706 OE1 GLN A 49 -4.594 11.547 -4.452 1.00 0.00 O ATOM 707 NE2 GLN A 49 -5.087 10.838 -2.379 1.00 0.00 N ATOM 0 H GLN A 49 -3.421 7.071 -5.524 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.382 9.272 -4.339 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.448 7.245 -3.494 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.017 8.528 -2.380 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.784 9.170 -5.230 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.019 8.862 -4.025 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.316 10.053 -1.770 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.021 11.780 -1.994 1.00 0.00 H new ATOM 716 N ILE A 50 -1.595 6.588 -2.580 1.00 0.00 N ATOM 717 CA ILE A 50 -0.692 6.087 -1.552 1.00 0.00 C ATOM 718 C ILE A 50 0.690 6.719 -1.678 1.00 0.00 C ATOM 719 O ILE A 50 1.282 7.146 -0.688 1.00 0.00 O ATOM 720 CB ILE A 50 -0.551 4.555 -1.624 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.909 3.885 -1.404 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.460 4.066 -0.598 1.00 0.00 C ATOM 723 CD1 ILE A 50 -1.941 2.431 -1.820 1.00 0.00 C ATOM 0 H ILE A 50 -2.177 5.873 -3.015 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.127 6.359 -0.591 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.190 4.285 -2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.174 3.958 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.669 4.431 -1.963 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.548 2.981 -0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.430 4.521 -0.798 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.127 4.345 0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.934 2.022 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.707 2.351 -2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.205 1.871 -1.243 1.00 0.00 H new ATOM 840 N LYS A 59 4.287 -0.097 0.044 1.00 0.00 N ATOM 841 CA LYS A 59 3.847 -1.386 0.565 1.00 0.00 C ATOM 842 C LYS A 59 2.332 -1.527 0.459 1.00 0.00 C ATOM 843 O LYS A 59 1.590 -0.580 0.720 1.00 0.00 O ATOM 844 CB LYS A 59 4.284 -1.545 2.024 1.00 0.00 C ATOM 845 CG LYS A 59 3.756 -0.454 2.939 1.00 0.00 C ATOM 846 CD LYS A 59 3.663 -0.930 4.379 1.00 0.00 C ATOM 847 CE LYS A 59 5.009 -0.844 5.082 1.00 0.00 C ATOM 848 NZ LYS A 59 5.421 0.567 5.322 1.00 0.00 N ATOM 0 HA LYS A 59 4.310 -2.170 -0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.944 -2.513 2.393 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.373 -1.551 2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.410 0.416 2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.772 -0.135 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.931 -0.327 4.916 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.305 -1.959 4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.956 -1.374 6.033 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.766 -1.346 4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.151 0.594 6.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.804 0.971 4.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.596 1.122 5.628 1.00 0.00 H new ATOM 862 N CYS A 60 1.879 -2.716 0.075 1.00 0.00 N ATOM 863 CA CYS A 60 0.452 -2.982 -0.066 1.00 0.00 C ATOM 864 C CYS A 60 -0.259 -2.857 1.279 1.00 0.00 C ATOM 865 O CYS A 60 0.244 -3.286 2.318 1.00 0.00 O ATOM 866 CB CYS A 60 0.228 -4.379 -0.646 1.00 0.00 C ATOM 867 SG CYS A 60 -1.494 -4.964 -0.531 1.00 0.00 S ATOM 0 H CYS A 60 2.480 -3.511 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 60 0.034 -2.242 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.531 -4.379 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.876 -5.085 -0.126 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.265 -4.185 -1.230 1.00 0.00 H new ATOM 872 N PRO A 61 -1.458 -2.256 1.260 1.00 0.00 N ATOM 873 CA PRO A 61 -2.265 -2.062 2.469 1.00 0.00 C ATOM 874 C PRO A 61 -2.822 -3.373 3.011 1.00 0.00 C ATOM 875 O PRO A 61 -2.679 -3.677 4.196 1.00 0.00 O ATOM 876 CB PRO A 61 -3.402 -1.154 1.993 1.00 0.00 C ATOM 877 CG PRO A 61 -3.513 -1.420 0.532 1.00 0.00 C ATOM 878 CD PRO A 61 -2.118 -1.721 0.058 1.00 0.00 C ATOM 0 HA PRO A 61 -1.680 -1.643 3.287 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.334 -1.383 2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.179 -0.105 2.189 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.181 -2.260 0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.925 -0.557 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.118 -2.445 -0.757 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.617 -0.826 -0.311 1.00 0.00 H new ATOM 886 N LEU A 62 -3.455 -4.148 2.137 1.00 0.00 N ATOM 887 CA LEU A 62 -4.033 -5.429 2.529 1.00 0.00 C ATOM 888 C LEU A 62 -2.980 -6.331 3.163 1.00 0.00 C ATOM 889 O LEU A 62 -3.256 -7.044 4.128 1.00 0.00 O ATOM 890 CB LEU A 62 -4.653 -6.124 1.315 1.00 0.00 C ATOM 891 CG LEU A 62 -6.030 -5.620 0.884 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.442 -6.255 -0.435 1.00 0.00 C ATOM 893 CD2 LEU A 62 -7.065 -5.908 1.962 1.00 0.00 C ATOM 0 H LEU A 62 -3.581 -3.912 1.153 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.812 -5.237 3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.969 -6.018 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.730 -7.190 1.531 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.972 -4.541 0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.425 -5.884 -0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.715 -5.998 -1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.482 -7.338 -0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.039 -5.542 1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.120 -6.983 2.136 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.778 -5.406 2.886 1.00 0.00 H new ATOM 905 N CYS A 63 -1.769 -6.294 2.615 1.00 0.00 N ATOM 906 CA CYS A 63 -0.673 -7.106 3.128 1.00 0.00 C ATOM 907 C CYS A 63 0.641 -6.329 3.096 1.00 0.00 C ATOM 908 O CYS A 63 1.038 -5.801 2.057 1.00 0.00 O ATOM 909 CB CYS A 63 -0.537 -8.392 2.309 1.00 0.00 C ATOM 910 SG CYS A 63 0.039 -8.129 0.601 1.00 0.00 S ATOM 0 H CYS A 63 -1.523 -5.710 1.816 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.898 -7.364 4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.158 -9.061 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.503 -8.896 2.282 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.468 -7.025 0.137 1.00 0.00 H new ATOM 915 N LYS A 64 1.310 -6.264 4.242 1.00 0.00 N ATOM 916 CA LYS A 64 2.579 -5.553 4.347 1.00 0.00 C ATOM 917 C LYS A 64 3.690 -6.315 3.632 1.00 0.00 C ATOM 918 O LYS A 64 4.506 -6.985 4.266 1.00 0.00 O ATOM 919 CB LYS A 64 2.952 -5.347 5.817 1.00 0.00 C ATOM 920 CG LYS A 64 2.269 -4.150 6.456 1.00 0.00 C ATOM 921 CD LYS A 64 3.046 -3.641 7.658 1.00 0.00 C ATOM 922 CE LYS A 64 2.408 -2.392 8.246 1.00 0.00 C ATOM 923 NZ LYS A 64 2.852 -2.148 9.646 1.00 0.00 N ATOM 0 H LYS A 64 0.995 -6.695 5.111 1.00 0.00 H new ATOM 0 HA LYS A 64 2.463 -4.581 3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.693 -6.245 6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.032 -5.223 5.895 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.170 -3.351 5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.261 -4.427 6.764 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.092 -4.420 8.419 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.072 -3.422 7.363 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.662 -1.530 7.629 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.323 -2.493 8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 2.395 -1.288 10.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.587 -2.959 10.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.885 -2.026 9.666 1.00 0.00 H new