USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 453 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 44 CYS SG : rot 161:sc= -0.901 USER MOD Set 1.2: A 47 CYS SG : rot 180:sc= 0.66 USER MOD Set 1.3: A 65 CYS SG : rot -126:sc= 0.489 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -4.38! C(o=-4.1!,f=-5.5!) USER MOD Set 2.1: A 42 TYR OH : rot 21:sc= -0.226 USER MOD Set 2.2: A 56 HIS : no HD1:sc= -4.54! C(o=-4.8!,f=-6.8!) USER MOD Set 3.1: A 18 CYS SG : rot 11:sc= 1.43 USER MOD Set 3.2: A 21 CYS SG : rot -11:sc= 0.00629! USER MOD Set 3.3: A 23 THR OG1 : rot 180:sc= -0.0233 USER MOD Set 3.4: A 38 HIS : no HE2:sc= -0.474 K(o=-0.5,f=-5.6) USER MOD Set 3.5: A 41 CYS SG : rot 180:sc= -1.44 USER MOD Set 4.1: A 31 LYS NZ :NH3+ 180:sc= 0.31 (180deg=0.524) USER MOD Set 4.2: A 36 HIS : no HD1:sc= -3.17! C(o=-2.9!,f=-4.1!) USER MOD Set 5.1: A 20 LYS NZ :NH3+ -156:sc= 0.474 (180deg=0.279) USER MOD Set 5.2: A 45 THR OG1 : rot 85:sc= 0.901 USER MOD Single : A 17 MET CE :methyl -154:sc= -0.0894 (180deg=-1.15) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.151 K(o=-0.15,f=-2!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.0498 K(o=-0.05,f=-1.6) USER MOD Single : A 64 TYR OH : rot 70:sc= -0.723 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.916 -7.567 -3.005 1.00 0.00 N ATOM 186 CA PRO A 16 -14.735 -8.117 -2.332 1.00 0.00 C ATOM 187 C PRO A 16 -14.432 -7.404 -1.018 1.00 0.00 C ATOM 188 O PRO A 16 -14.027 -6.242 -1.011 1.00 0.00 O ATOM 189 CB PRO A 16 -13.609 -7.880 -3.341 1.00 0.00 C ATOM 190 CG PRO A 16 -14.068 -6.720 -4.156 1.00 0.00 C ATOM 191 CD PRO A 16 -15.565 -6.835 -4.234 1.00 0.00 C ATOM 0 HA PRO A 16 -14.870 -9.164 -2.062 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.667 -7.662 -2.838 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.443 -8.760 -3.963 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.773 -5.778 -3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.623 -6.741 -5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.042 -5.855 -4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.881 -7.375 -5.127 1.00 0.00 H new ATOM 199 N MET A 17 -14.630 -8.108 0.091 1.00 0.00 N ATOM 200 CA MET A 17 -14.376 -7.542 1.411 1.00 0.00 C ATOM 201 C MET A 17 -12.973 -6.946 1.485 1.00 0.00 C ATOM 202 O MET A 17 -11.989 -7.606 1.150 1.00 0.00 O ATOM 203 CB MET A 17 -14.546 -8.613 2.490 1.00 0.00 C ATOM 204 CG MET A 17 -15.989 -8.816 2.923 1.00 0.00 C ATOM 205 SD MET A 17 -16.125 -9.587 4.547 1.00 0.00 S ATOM 206 CE MET A 17 -17.256 -8.463 5.362 1.00 0.00 C ATOM 0 H MET A 17 -14.965 -9.071 0.102 1.00 0.00 H new ATOM 0 HA MET A 17 -15.100 -6.746 1.584 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.151 -9.558 2.118 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.949 -8.339 3.360 1.00 0.00 H new ATOM 0 HG2 MET A 17 -16.498 -7.853 2.939 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.501 -9.436 2.187 1.00 0.00 H new ATOM 0 HE1 MET A 17 -17.096 -8.503 6.439 1.00 0.00 H new ATOM 0 HE2 MET A 17 -17.079 -7.448 5.006 1.00 0.00 H new ATOM 0 HE3 MET A 17 -18.282 -8.753 5.137 1.00 0.00 H new ATOM 216 N CYS A 18 -12.890 -5.695 1.926 1.00 0.00 N ATOM 217 CA CYS A 18 -11.608 -5.010 2.045 1.00 0.00 C ATOM 218 C CYS A 18 -10.680 -5.753 3.001 1.00 0.00 C ATOM 219 O CYS A 18 -11.126 -6.330 3.993 1.00 0.00 O ATOM 220 CB CYS A 18 -11.817 -3.575 2.531 1.00 0.00 C ATOM 221 SG CYS A 18 -10.282 -2.601 2.654 1.00 0.00 S ATOM 0 H CYS A 18 -13.695 -5.135 2.207 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.143 -4.989 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.503 -3.069 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.298 -3.600 3.509 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.311 -3.248 2.082 1.00 0.00 H new ATOM 226 N ASP A 19 -9.387 -5.735 2.695 1.00 0.00 N ATOM 227 CA ASP A 19 -8.395 -6.405 3.527 1.00 0.00 C ATOM 228 C ASP A 19 -7.986 -5.523 4.703 1.00 0.00 C ATOM 229 O ASP A 19 -7.624 -6.020 5.770 1.00 0.00 O ATOM 230 CB ASP A 19 -7.164 -6.772 2.696 1.00 0.00 C ATOM 231 CG ASP A 19 -7.260 -8.163 2.102 1.00 0.00 C ATOM 232 OD1 ASP A 19 -7.172 -9.144 2.870 1.00 0.00 O ATOM 233 OD2 ASP A 19 -7.424 -8.271 0.869 1.00 0.00 O ATOM 0 H ASP A 19 -9.002 -5.264 1.877 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.844 -7.318 3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.041 -6.045 1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.274 -6.708 3.322 1.00 0.00 H new ATOM 238 N LYS A 20 -8.045 -4.211 4.500 1.00 0.00 N ATOM 239 CA LYS A 20 -7.682 -3.259 5.542 1.00 0.00 C ATOM 240 C LYS A 20 -8.705 -3.272 6.673 1.00 0.00 C ATOM 241 O LYS A 20 -8.370 -3.550 7.824 1.00 0.00 O ATOM 242 CB LYS A 20 -7.571 -1.849 4.957 1.00 0.00 C ATOM 243 CG LYS A 20 -6.865 -0.864 5.873 1.00 0.00 C ATOM 244 CD LYS A 20 -5.372 -0.816 5.596 1.00 0.00 C ATOM 245 CE LYS A 20 -4.733 0.426 6.199 1.00 0.00 C ATOM 246 NZ LYS A 20 -3.314 0.582 5.774 1.00 0.00 N ATOM 0 H LYS A 20 -8.341 -3.783 3.623 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.715 -3.555 5.948 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.035 -1.899 4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.571 -1.476 4.738 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.293 0.130 5.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.034 -1.147 6.912 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.896 -1.707 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.200 -0.829 4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.300 1.308 5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.782 0.368 7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.803 1.155 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.869 -0.355 5.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.279 1.055 4.849 1.00 0.00 H new ATOM 260 N CYS A 21 -9.955 -2.970 6.336 1.00 0.00 N ATOM 261 CA CYS A 21 -11.029 -2.949 7.323 1.00 0.00 C ATOM 262 C CYS A 21 -11.813 -4.257 7.302 1.00 0.00 C ATOM 263 O CYS A 21 -11.774 -5.032 8.256 1.00 0.00 O ATOM 264 CB CYS A 21 -11.970 -1.772 7.056 1.00 0.00 C ATOM 265 SG CYS A 21 -12.195 -1.385 5.290 1.00 0.00 S ATOM 0 H CYS A 21 -10.249 -2.737 5.388 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.581 -2.832 8.310 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.943 -1.992 7.496 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.583 -0.889 7.564 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.326 -2.048 4.586 1.00 0.00 H new ATOM 270 N GLY A 22 -12.527 -4.496 6.205 1.00 0.00 N ATOM 271 CA GLY A 22 -13.310 -5.711 6.080 1.00 0.00 C ATOM 272 C GLY A 22 -14.763 -5.432 5.748 1.00 0.00 C ATOM 273 O GLY A 22 -15.667 -5.897 6.444 1.00 0.00 O ATOM 0 H GLY A 22 -12.577 -3.870 5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.877 -6.340 5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -13.255 -6.273 7.012 1.00 0.00 H new ATOM 277 N THR A 23 -14.990 -4.670 4.683 1.00 0.00 N ATOM 278 CA THR A 23 -16.343 -4.327 4.263 1.00 0.00 C ATOM 279 C THR A 23 -16.485 -4.410 2.747 1.00 0.00 C ATOM 280 O THR A 23 -15.594 -3.996 2.007 1.00 0.00 O ATOM 281 CB THR A 23 -16.734 -2.912 4.727 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.687 -1.986 4.412 1.00 0.00 O ATOM 283 CG2 THR A 23 -17.005 -2.888 6.223 1.00 0.00 C ATOM 0 H THR A 23 -14.254 -4.278 4.095 1.00 0.00 H new ATOM 0 HA THR A 23 -17.012 -5.051 4.729 1.00 0.00 H new ATOM 0 HB THR A 23 -17.645 -2.622 4.204 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.944 -1.088 4.709 1.00 0.00 H new ATOM 0 HG21 THR A 23 -17.279 -1.878 6.527 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.822 -3.571 6.456 1.00 0.00 H new ATOM 0 HG23 THR A 23 -16.109 -3.198 6.760 1.00 0.00 H new ATOM 291 N GLY A 24 -17.612 -4.948 2.291 1.00 0.00 N ATOM 292 CA GLY A 24 -17.850 -5.075 0.865 1.00 0.00 C ATOM 293 C GLY A 24 -17.436 -3.836 0.096 1.00 0.00 C ATOM 294 O GLY A 24 -18.069 -2.787 0.209 1.00 0.00 O ATOM 0 H GLY A 24 -18.365 -5.298 2.884 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.301 -5.936 0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.909 -5.269 0.692 1.00 0.00 H new ATOM 298 N ILE A 25 -16.369 -3.958 -0.687 1.00 0.00 N ATOM 299 CA ILE A 25 -15.871 -2.839 -1.477 1.00 0.00 C ATOM 300 C ILE A 25 -16.844 -2.478 -2.594 1.00 0.00 C ATOM 301 O ILE A 25 -16.900 -3.149 -3.624 1.00 0.00 O ATOM 302 CB ILE A 25 -14.494 -3.153 -2.092 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.444 -3.314 -0.991 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.086 -2.056 -3.065 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.130 -3.876 -1.487 1.00 0.00 C ATOM 0 H ILE A 25 -15.833 -4.820 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.772 -1.992 -0.798 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.563 -4.092 -2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.263 -2.344 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.840 -3.969 -0.215 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.111 -2.292 -3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.824 -1.985 -3.864 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.030 -1.104 -2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.433 -3.963 -0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.297 -4.860 -1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.711 -3.210 -2.242 1.00 0.00 H new ATOM 317 N VAL A 26 -17.609 -1.412 -2.383 1.00 0.00 N ATOM 318 CA VAL A 26 -18.579 -0.959 -3.373 1.00 0.00 C ATOM 319 C VAL A 26 -18.081 0.284 -4.102 1.00 0.00 C ATOM 320 O VAL A 26 -18.029 1.373 -3.531 1.00 0.00 O ATOM 321 CB VAL A 26 -19.941 -0.649 -2.724 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.774 0.339 -1.579 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.916 -0.115 -3.762 1.00 0.00 C ATOM 0 H VAL A 26 -17.576 -0.846 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.703 -1.771 -4.089 1.00 0.00 H new ATOM 0 HB VAL A 26 -20.350 -1.574 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.747 0.546 -1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -19.112 -0.086 -0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.344 1.266 -1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.873 0.099 -3.286 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.516 0.800 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -21.058 -0.860 -4.545 1.00 0.00 H new ATOM 333 N GLY A 27 -17.714 0.114 -5.369 1.00 0.00 N ATOM 334 CA GLY A 27 -17.225 1.231 -6.156 1.00 0.00 C ATOM 335 C GLY A 27 -15.743 1.124 -6.454 1.00 0.00 C ATOM 336 O GLY A 27 -15.168 0.037 -6.402 1.00 0.00 O ATOM 0 H GLY A 27 -17.747 -0.777 -5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.779 1.281 -7.094 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.419 2.161 -5.621 1.00 0.00 H new ATOM 340 N VAL A 28 -15.121 2.256 -6.769 1.00 0.00 N ATOM 341 CA VAL A 28 -13.697 2.286 -7.077 1.00 0.00 C ATOM 342 C VAL A 28 -12.877 1.675 -5.947 1.00 0.00 C ATOM 343 O VAL A 28 -13.149 1.912 -4.769 1.00 0.00 O ATOM 344 CB VAL A 28 -13.208 3.725 -7.332 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.606 4.636 -6.181 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.701 3.745 -7.542 1.00 0.00 C ATOM 0 H VAL A 28 -15.582 3.165 -6.817 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.557 1.696 -7.983 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.684 4.097 -8.239 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.252 5.648 -6.379 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.691 4.644 -6.082 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.160 4.270 -5.256 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.372 4.769 -7.721 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.205 3.354 -6.654 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.445 3.126 -8.402 1.00 0.00 H new ATOM 356 N PHE A 29 -11.870 0.888 -6.312 1.00 0.00 N ATOM 357 CA PHE A 29 -11.009 0.242 -5.328 1.00 0.00 C ATOM 358 C PHE A 29 -9.671 -0.149 -5.949 1.00 0.00 C ATOM 359 O PHE A 29 -9.518 -0.150 -7.170 1.00 0.00 O ATOM 360 CB PHE A 29 -11.698 -0.997 -4.752 1.00 0.00 C ATOM 361 CG PHE A 29 -12.050 -2.024 -5.789 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.056 -2.729 -6.450 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.373 -2.285 -6.105 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.376 -3.676 -7.405 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.699 -3.230 -7.059 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.700 -3.926 -7.711 1.00 0.00 C ATOM 0 H PHE A 29 -11.630 0.682 -7.282 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.822 0.953 -4.523 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.045 -1.453 -4.008 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.606 -0.690 -4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.019 -2.536 -6.216 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.159 -1.744 -5.600 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.592 -4.220 -7.911 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.735 -3.424 -7.295 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.953 -4.664 -8.458 1.00 0.00 H new ATOM 376 N VAL A 30 -8.705 -0.480 -5.098 1.00 0.00 N ATOM 377 CA VAL A 30 -7.380 -0.873 -5.562 1.00 0.00 C ATOM 378 C VAL A 30 -7.203 -2.386 -5.501 1.00 0.00 C ATOM 379 O VAL A 30 -7.003 -2.956 -4.428 1.00 0.00 O ATOM 380 CB VAL A 30 -6.272 -0.203 -4.728 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.907 -0.457 -5.350 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.535 1.289 -4.592 1.00 0.00 C ATOM 0 H VAL A 30 -8.815 -0.484 -4.084 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.296 -0.542 -6.597 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.278 -0.642 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.137 0.024 -4.747 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.719 -1.530 -5.390 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.885 -0.047 -6.360 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.742 1.746 -4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.558 1.746 -5.581 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.494 1.446 -4.097 1.00 0.00 H new ATOM 392 N LYS A 31 -7.277 -3.032 -6.659 1.00 0.00 N ATOM 393 CA LYS A 31 -7.123 -4.479 -6.740 1.00 0.00 C ATOM 394 C LYS A 31 -5.657 -4.879 -6.603 1.00 0.00 C ATOM 395 O LYS A 31 -4.838 -4.583 -7.475 1.00 0.00 O ATOM 396 CB LYS A 31 -7.683 -4.999 -8.066 1.00 0.00 C ATOM 397 CG LYS A 31 -7.836 -6.510 -8.111 1.00 0.00 C ATOM 398 CD LYS A 31 -6.553 -7.187 -8.564 1.00 0.00 C ATOM 399 CE LYS A 31 -6.609 -8.691 -8.343 1.00 0.00 C ATOM 400 NZ LYS A 31 -6.791 -9.034 -6.905 1.00 0.00 N ATOM 0 H LYS A 31 -7.443 -2.575 -7.556 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.681 -4.925 -5.917 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.654 -4.538 -8.246 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.026 -4.684 -8.877 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.114 -6.878 -7.123 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.647 -6.774 -8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.384 -6.979 -9.621 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.707 -6.769 -8.018 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.429 -9.113 -8.924 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.690 -9.147 -8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.824 -10.068 -6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.995 -8.653 -6.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.681 -8.621 -6.559 1.00 0.00 H new ATOM 414 N LEU A 32 -5.333 -5.555 -5.507 1.00 0.00 N ATOM 415 CA LEU A 32 -3.965 -5.997 -5.257 1.00 0.00 C ATOM 416 C LEU A 32 -3.666 -7.291 -6.006 1.00 0.00 C ATOM 417 O LEU A 32 -4.577 -7.969 -6.483 1.00 0.00 O ATOM 418 CB LEU A 32 -3.739 -6.199 -3.757 1.00 0.00 C ATOM 419 CG LEU A 32 -3.725 -4.930 -2.904 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.691 -5.282 -1.425 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.537 -4.053 -3.272 1.00 0.00 C ATOM 0 H LEU A 32 -5.998 -5.809 -4.777 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.288 -5.224 -5.619 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.519 -6.859 -3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.789 -6.716 -3.619 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.639 -4.371 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.681 -4.367 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.573 -5.869 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.794 -5.863 -1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.543 -3.154 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.612 -4.604 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.604 -3.772 -4.323 1.00 0.00 H new ATOM 433 N ARG A 33 -2.385 -7.629 -6.105 1.00 0.00 N ATOM 434 CA ARG A 33 -1.965 -8.843 -6.796 1.00 0.00 C ATOM 435 C ARG A 33 -3.016 -9.940 -6.653 1.00 0.00 C ATOM 436 O ARG A 33 -3.732 -10.255 -7.603 1.00 0.00 O ATOM 437 CB ARG A 33 -0.624 -9.331 -6.245 1.00 0.00 C ATOM 438 CG ARG A 33 0.579 -8.753 -6.971 1.00 0.00 C ATOM 439 CD ARG A 33 1.869 -9.432 -6.539 1.00 0.00 C ATOM 440 NE ARG A 33 2.950 -9.214 -7.497 1.00 0.00 N ATOM 441 CZ ARG A 33 4.238 -9.265 -7.176 1.00 0.00 C ATOM 442 NH1 ARG A 33 4.604 -9.526 -5.929 1.00 0.00 N ATOM 443 NH2 ARG A 33 5.163 -9.055 -8.105 1.00 0.00 N ATOM 0 H ARG A 33 -1.619 -7.079 -5.715 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.851 -8.608 -7.854 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.559 -9.072 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.588 -10.419 -6.309 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.447 -8.870 -8.047 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.646 -7.683 -6.773 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.169 -9.053 -5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.695 -10.502 -6.426 1.00 0.00 H new ATOM 0 HE ARG A 33 2.702 -9.012 -8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.896 -9.688 -5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.594 -9.565 -5.685 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.885 -8.854 -9.066 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.152 -9.094 -7.858 1.00 0.00 H new ATOM 457 N ASP A 34 -3.102 -10.518 -5.460 1.00 0.00 N ATOM 458 CA ASP A 34 -4.065 -11.580 -5.192 1.00 0.00 C ATOM 459 C ASP A 34 -5.051 -11.158 -4.107 1.00 0.00 C ATOM 460 O ASP A 34 -5.886 -11.951 -3.671 1.00 0.00 O ATOM 461 CB ASP A 34 -3.341 -12.860 -4.772 1.00 0.00 C ATOM 462 CG ASP A 34 -2.132 -13.152 -5.637 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.301 -13.790 -6.697 1.00 0.00 O ATOM 464 OD2 ASP A 34 -1.015 -12.743 -5.255 1.00 0.00 O ATOM 0 H ASP A 34 -2.516 -10.269 -4.663 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.622 -11.772 -6.109 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.027 -12.772 -3.732 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.034 -13.700 -4.826 1.00 0.00 H new ATOM 469 N ARG A 35 -4.947 -9.906 -3.674 1.00 0.00 N ATOM 470 CA ARG A 35 -5.827 -9.380 -2.638 1.00 0.00 C ATOM 471 C ARG A 35 -6.575 -8.146 -3.135 1.00 0.00 C ATOM 472 O ARG A 35 -6.325 -7.658 -4.238 1.00 0.00 O ATOM 473 CB ARG A 35 -5.023 -9.031 -1.384 1.00 0.00 C ATOM 474 CG ARG A 35 -4.335 -10.229 -0.750 1.00 0.00 C ATOM 475 CD ARG A 35 -5.331 -11.134 -0.042 1.00 0.00 C ATOM 476 NE ARG A 35 -5.570 -10.712 1.336 1.00 0.00 N ATOM 477 CZ ARG A 35 -4.735 -10.965 2.337 1.00 0.00 C ATOM 478 NH1 ARG A 35 -3.612 -11.634 2.115 1.00 0.00 N ATOM 479 NH2 ARG A 35 -5.023 -10.548 3.564 1.00 0.00 N ATOM 0 H ARG A 35 -4.262 -9.237 -4.025 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.556 -10.151 -2.391 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.271 -8.284 -1.640 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.688 -8.575 -0.651 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.809 -10.796 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.585 -9.884 -0.038 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.273 -11.134 -0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.958 -12.158 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.425 -10.195 1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.388 -11.956 1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.972 -11.827 2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.886 -10.033 3.738 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.381 -10.743 4.333 1.00 0.00 H new ATOM 493 N HIS A 36 -7.493 -7.646 -2.314 1.00 0.00 N ATOM 494 CA HIS A 36 -8.277 -6.468 -2.670 1.00 0.00 C ATOM 495 C HIS A 36 -8.328 -5.478 -1.510 1.00 0.00 C ATOM 496 O HIS A 36 -8.367 -5.874 -0.345 1.00 0.00 O ATOM 497 CB HIS A 36 -9.695 -6.876 -3.071 1.00 0.00 C ATOM 498 CG HIS A 36 -9.757 -7.643 -4.355 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.726 -9.021 -4.411 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.851 -7.218 -5.637 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.796 -9.410 -5.672 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.873 -8.335 -6.436 1.00 0.00 N ATOM 0 H HIS A 36 -7.712 -8.038 -1.398 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.793 -5.982 -3.517 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.129 -7.481 -2.275 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.310 -5.981 -3.162 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.900 -6.192 -5.970 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.791 -10.433 -6.019 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.938 -8.335 -7.454 1.00 0.00 H new ATOM 511 N ARG A 37 -8.326 -4.190 -1.837 1.00 0.00 N ATOM 512 CA ARG A 37 -8.370 -3.144 -0.822 1.00 0.00 C ATOM 513 C ARG A 37 -9.079 -1.902 -1.353 1.00 0.00 C ATOM 514 O ARG A 37 -9.197 -1.711 -2.564 1.00 0.00 O ATOM 515 CB ARG A 37 -6.954 -2.783 -0.370 1.00 0.00 C ATOM 516 CG ARG A 37 -6.417 -3.685 0.729 1.00 0.00 C ATOM 517 CD ARG A 37 -5.282 -3.019 1.491 1.00 0.00 C ATOM 518 NE ARG A 37 -4.290 -3.986 1.951 1.00 0.00 N ATOM 519 CZ ARG A 37 -4.096 -4.289 3.230 1.00 0.00 C ATOM 520 NH1 ARG A 37 -4.824 -3.704 4.171 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.174 -5.180 3.570 1.00 0.00 N ATOM 0 H ARG A 37 -8.294 -3.846 -2.797 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.930 -3.524 0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.284 -2.832 -1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.946 -1.751 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.222 -3.937 1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.065 -4.620 0.294 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.799 -2.281 0.850 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.687 -2.480 2.348 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.714 -4.455 1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.535 -3.019 3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.673 -3.938 5.152 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.613 -5.634 2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.026 -5.412 4.552 1.00 0.00 H new ATOM 535 N HIS A 38 -9.551 -1.060 -0.438 1.00 0.00 N ATOM 536 CA HIS A 38 -10.248 0.165 -0.814 1.00 0.00 C ATOM 537 C HIS A 38 -9.291 1.157 -1.467 1.00 0.00 C ATOM 538 O HIS A 38 -8.070 1.036 -1.367 1.00 0.00 O ATOM 539 CB HIS A 38 -10.903 0.801 0.413 1.00 0.00 C ATOM 540 CG HIS A 38 -12.271 0.267 0.706 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.563 -0.477 1.830 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.430 0.375 0.016 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.843 -0.806 1.817 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.392 -0.300 0.727 1.00 0.00 N ATOM 0 H HIS A 38 -9.463 -1.204 0.568 1.00 0.00 H new ATOM 0 HA HIS A 38 -11.022 -0.094 -1.536 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.265 0.638 1.281 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -10.967 1.879 0.263 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.896 -0.733 2.557 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.572 0.895 -0.920 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.353 -1.389 2.569 1.00 0.00 H new ATOM 552 N PRO A 39 -9.856 2.162 -2.152 1.00 0.00 N ATOM 553 CA PRO A 39 -9.070 3.194 -2.835 1.00 0.00 C ATOM 554 C PRO A 39 -8.365 4.128 -1.857 1.00 0.00 C ATOM 555 O PRO A 39 -7.475 4.886 -2.241 1.00 0.00 O ATOM 556 CB PRO A 39 -10.119 3.961 -3.644 1.00 0.00 C ATOM 557 CG PRO A 39 -11.397 3.746 -2.908 1.00 0.00 C ATOM 558 CD PRO A 39 -11.305 2.368 -2.313 1.00 0.00 C ATOM 0 HA PRO A 39 -8.273 2.764 -3.442 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.872 5.021 -3.708 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -10.183 3.586 -4.666 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.531 4.498 -2.131 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.252 3.825 -3.579 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.828 2.307 -1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.747 1.617 -2.968 1.00 0.00 H new ATOM 566 N GLU A 40 -8.768 4.066 -0.592 1.00 0.00 N ATOM 567 CA GLU A 40 -8.174 4.907 0.441 1.00 0.00 C ATOM 568 C GLU A 40 -7.402 4.064 1.451 1.00 0.00 C ATOM 569 O GLU A 40 -6.475 4.549 2.102 1.00 0.00 O ATOM 570 CB GLU A 40 -9.257 5.716 1.157 1.00 0.00 C ATOM 571 CG GLU A 40 -10.203 4.865 1.988 1.00 0.00 C ATOM 572 CD GLU A 40 -10.922 5.666 3.057 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.945 6.304 2.731 1.00 0.00 O ATOM 574 OE2 GLU A 40 -10.462 5.655 4.217 1.00 0.00 O ATOM 0 H GLU A 40 -9.503 3.443 -0.258 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.478 5.593 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.780 6.452 1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.835 6.269 0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.938 4.400 1.332 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.641 4.059 2.460 1.00 0.00 H new ATOM 581 N CYS A 41 -7.790 2.800 1.578 1.00 0.00 N ATOM 582 CA CYS A 41 -7.136 1.888 2.509 1.00 0.00 C ATOM 583 C CYS A 41 -5.828 1.362 1.926 1.00 0.00 C ATOM 584 O CYS A 41 -5.073 0.660 2.601 1.00 0.00 O ATOM 585 CB CYS A 41 -8.064 0.719 2.846 1.00 0.00 C ATOM 586 SG CYS A 41 -9.597 1.209 3.700 1.00 0.00 S ATOM 0 H CYS A 41 -8.555 2.383 1.047 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.911 2.439 3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.325 0.199 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.523 0.009 3.471 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.316 0.153 3.940 1.00 0.00 H new ATOM 591 N TYR A 42 -5.565 1.705 0.670 1.00 0.00 N ATOM 592 CA TYR A 42 -4.350 1.265 -0.004 1.00 0.00 C ATOM 593 C TYR A 42 -3.133 2.025 0.516 1.00 0.00 C ATOM 594 O TYR A 42 -2.038 1.920 -0.036 1.00 0.00 O ATOM 595 CB TYR A 42 -4.480 1.463 -1.516 1.00 0.00 C ATOM 596 CG TYR A 42 -3.228 1.102 -2.284 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.535 -0.070 -2.009 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.739 1.934 -3.283 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.391 -0.404 -2.707 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.596 1.608 -3.987 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.926 0.438 -3.696 1.00 0.00 C ATOM 602 OH TYR A 42 0.214 0.111 -4.395 1.00 0.00 O ATOM 0 H TYR A 42 -6.177 2.287 0.098 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.212 0.205 0.207 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.309 0.858 -1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.732 2.504 -1.717 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.897 -0.732 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.261 2.851 -3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.864 -1.319 -2.480 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.229 2.266 -4.761 1.00 0.00 H new ATOM 0 HH TYR A 42 0.377 -0.853 -4.322 1.00 0.00 H new ATOM 612 N VAL A 43 -3.334 2.791 1.584 1.00 0.00 N ATOM 613 CA VAL A 43 -2.255 3.567 2.182 1.00 0.00 C ATOM 614 C VAL A 43 -1.388 2.698 3.087 1.00 0.00 C ATOM 615 O VAL A 43 -1.831 1.659 3.577 1.00 0.00 O ATOM 616 CB VAL A 43 -2.802 4.753 2.998 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.619 5.680 2.112 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.633 4.254 4.171 1.00 0.00 C ATOM 0 H VAL A 43 -4.235 2.890 2.052 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.648 3.949 1.361 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.959 5.319 3.394 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.997 6.512 2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.990 6.064 1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.457 5.129 1.684 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.012 5.105 4.737 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.471 3.664 3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.013 3.635 4.819 1.00 0.00 H new ATOM 628 N CYS A 44 -0.151 3.131 3.305 1.00 0.00 N ATOM 629 CA CYS A 44 0.779 2.394 4.151 1.00 0.00 C ATOM 630 C CYS A 44 0.169 2.122 5.523 1.00 0.00 C ATOM 631 O CYS A 44 -0.703 2.860 5.985 1.00 0.00 O ATOM 632 CB CYS A 44 2.087 3.173 4.307 1.00 0.00 C ATOM 633 SG CYS A 44 3.331 2.337 5.342 1.00 0.00 S ATOM 0 H CYS A 44 0.231 3.989 2.907 1.00 0.00 H new ATOM 0 HA CYS A 44 0.988 1.438 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.512 3.350 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.867 4.149 4.739 1.00 0.00 H new ATOM 0 HG CYS A 44 4.506 2.838 5.099 1.00 0.00 H new ATOM 638 N THR A 45 0.633 1.059 6.171 1.00 0.00 N ATOM 639 CA THR A 45 0.134 0.689 7.490 1.00 0.00 C ATOM 640 C THR A 45 0.899 1.413 8.591 1.00 0.00 C ATOM 641 O THR A 45 0.334 1.757 9.630 1.00 0.00 O ATOM 642 CB THR A 45 0.235 -0.830 7.723 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.374 -1.535 6.635 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.438 -1.224 9.029 1.00 0.00 C ATOM 0 H THR A 45 1.354 0.438 5.804 1.00 0.00 H new ATOM 0 HA THR A 45 -0.914 0.986 7.525 1.00 0.00 H new ATOM 0 HB THR A 45 1.290 -1.096 7.782 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.277 -1.645 5.911 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.354 -2.301 9.171 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.047 -0.709 9.858 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.491 -0.944 8.995 1.00 0.00 H new ATOM 652 N ASP A 46 2.186 1.643 8.358 1.00 0.00 N ATOM 653 CA ASP A 46 3.030 2.328 9.330 1.00 0.00 C ATOM 654 C ASP A 46 2.615 3.789 9.474 1.00 0.00 C ATOM 655 O ASP A 46 2.137 4.209 10.529 1.00 0.00 O ATOM 656 CB ASP A 46 4.499 2.241 8.915 1.00 0.00 C ATOM 657 CG ASP A 46 5.443 2.366 10.094 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.747 1.331 10.723 1.00 0.00 O ATOM 659 OD2 ASP A 46 5.877 3.499 10.390 1.00 0.00 O ATOM 0 H ASP A 46 2.668 1.365 7.503 1.00 0.00 H new ATOM 0 HA ASP A 46 2.904 1.835 10.294 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.675 1.290 8.412 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.717 3.029 8.194 1.00 0.00 H new ATOM 664 N CYS A 47 2.802 4.560 8.408 1.00 0.00 N ATOM 665 CA CYS A 47 2.449 5.975 8.415 1.00 0.00 C ATOM 666 C CYS A 47 1.040 6.187 7.868 1.00 0.00 C ATOM 667 O CYS A 47 0.154 6.665 8.574 1.00 0.00 O ATOM 668 CB CYS A 47 3.455 6.777 7.588 1.00 0.00 C ATOM 669 SG CYS A 47 4.020 5.929 6.078 1.00 0.00 S ATOM 0 H CYS A 47 3.196 4.228 7.528 1.00 0.00 H new ATOM 0 HA CYS A 47 2.476 6.325 9.447 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.003 7.729 7.310 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.321 7.005 8.210 1.00 0.00 H new ATOM 0 HG CYS A 47 4.867 6.686 5.446 1.00 0.00 H new ATOM 674 N GLY A 48 0.842 5.826 6.603 1.00 0.00 N ATOM 675 CA GLY A 48 -0.460 5.984 5.982 1.00 0.00 C ATOM 676 C GLY A 48 -0.432 6.954 4.817 1.00 0.00 C ATOM 677 O GLY A 48 -1.205 7.912 4.778 1.00 0.00 O ATOM 0 H GLY A 48 1.560 5.427 5.998 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.814 5.013 5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.174 6.336 6.727 1.00 0.00 H new ATOM 681 N THR A 49 0.462 6.707 3.865 1.00 0.00 N ATOM 682 CA THR A 49 0.589 7.567 2.695 1.00 0.00 C ATOM 683 C THR A 49 0.045 6.881 1.447 1.00 0.00 C ATOM 684 O THR A 49 0.111 5.660 1.320 1.00 0.00 O ATOM 685 CB THR A 49 2.056 7.968 2.449 1.00 0.00 C ATOM 686 OG1 THR A 49 2.124 8.982 1.441 1.00 0.00 O ATOM 687 CG2 THR A 49 2.881 6.764 2.021 1.00 0.00 C ATOM 0 H THR A 49 1.109 5.918 3.881 1.00 0.00 H new ATOM 0 HA THR A 49 0.004 8.464 2.897 1.00 0.00 H new ATOM 0 HB THR A 49 2.465 8.356 3.382 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.060 9.233 1.292 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.913 7.071 1.853 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.851 6.006 2.803 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.471 6.351 1.099 1.00 0.00 H new ATOM 695 N ASN A 50 -0.491 7.677 0.526 1.00 0.00 N ATOM 696 CA ASN A 50 -1.046 7.145 -0.713 1.00 0.00 C ATOM 697 C ASN A 50 0.011 6.371 -1.495 1.00 0.00 C ATOM 698 O ASN A 50 0.943 6.957 -2.047 1.00 0.00 O ATOM 699 CB ASN A 50 -1.604 8.280 -1.574 1.00 0.00 C ATOM 700 CG ASN A 50 -2.931 8.800 -1.056 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.984 9.817 -0.364 1.00 0.00 O ATOM 702 ND2 ASN A 50 -4.011 8.102 -1.389 1.00 0.00 N ATOM 0 H ASN A 50 -0.552 8.691 0.615 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.855 6.461 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.883 9.097 -1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.730 7.928 -2.598 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.932 8.403 -1.069 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.920 7.265 -1.965 1.00 0.00 H new ATOM 709 N LEU A 51 -0.140 5.052 -1.538 1.00 0.00 N ATOM 710 CA LEU A 51 0.801 4.197 -2.252 1.00 0.00 C ATOM 711 C LEU A 51 0.395 4.044 -3.715 1.00 0.00 C ATOM 712 O LEU A 51 0.890 3.164 -4.419 1.00 0.00 O ATOM 713 CB LEU A 51 0.878 2.822 -1.586 1.00 0.00 C ATOM 714 CG LEU A 51 1.142 2.819 -0.081 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.096 1.401 0.467 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.485 3.468 0.226 1.00 0.00 C ATOM 0 H LEU A 51 -0.905 4.551 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 51 1.783 4.668 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.060 2.298 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.666 2.248 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 51 0.359 3.400 0.407 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.286 1.419 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.112 0.970 0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.857 0.796 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.657 3.457 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.280 2.914 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.481 4.498 -0.131 1.00 0.00 H new ATOM 728 N LYS A 52 -0.507 4.909 -4.167 1.00 0.00 N ATOM 729 CA LYS A 52 -0.977 4.874 -5.546 1.00 0.00 C ATOM 730 C LYS A 52 0.192 4.966 -6.522 1.00 0.00 C ATOM 731 O LYS A 52 0.347 4.116 -7.399 1.00 0.00 O ATOM 732 CB LYS A 52 -1.959 6.019 -5.801 1.00 0.00 C ATOM 733 CG LYS A 52 -2.612 5.967 -7.172 1.00 0.00 C ATOM 734 CD LYS A 52 -3.582 4.803 -7.284 1.00 0.00 C ATOM 735 CE LYS A 52 -3.732 4.339 -8.725 1.00 0.00 C ATOM 736 NZ LYS A 52 -2.673 3.364 -9.106 1.00 0.00 N ATOM 0 H LYS A 52 -0.927 5.643 -3.597 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.487 3.924 -5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.736 5.997 -5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.433 6.968 -5.694 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.141 6.902 -7.360 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.843 5.876 -7.939 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.231 3.975 -6.669 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.555 5.100 -6.893 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.712 3.882 -8.859 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.689 5.201 -9.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.810 3.072 -10.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.738 3.808 -9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.730 2.530 -8.487 1.00 0.00 H new ATOM 750 N GLN A 53 1.011 6.000 -6.362 1.00 0.00 N ATOM 751 CA GLN A 53 2.166 6.201 -7.229 1.00 0.00 C ATOM 752 C GLN A 53 3.428 5.623 -6.597 1.00 0.00 C ATOM 753 O GLN A 53 4.172 4.881 -7.238 1.00 0.00 O ATOM 754 CB GLN A 53 2.361 7.690 -7.517 1.00 0.00 C ATOM 755 CG GLN A 53 1.185 8.330 -8.237 1.00 0.00 C ATOM 756 CD GLN A 53 1.118 9.830 -8.028 1.00 0.00 C ATOM 757 OE1 GLN A 53 1.868 10.391 -7.228 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.217 10.489 -8.747 1.00 0.00 N ATOM 0 H GLN A 53 0.896 6.712 -5.640 1.00 0.00 H new ATOM 0 HA GLN A 53 1.980 5.679 -8.167 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.529 8.214 -6.576 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.260 7.820 -8.120 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.259 8.119 -9.304 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.258 7.876 -7.885 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.384 9.984 -9.398 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.126 11.500 -8.648 1.00 0.00 H new ATOM 767 N LYS A 54 3.663 5.969 -5.336 1.00 0.00 N ATOM 768 CA LYS A 54 4.835 5.484 -4.616 1.00 0.00 C ATOM 769 C LYS A 54 4.985 3.975 -4.774 1.00 0.00 C ATOM 770 O LYS A 54 6.020 3.489 -5.230 1.00 0.00 O ATOM 771 CB LYS A 54 4.732 5.844 -3.132 1.00 0.00 C ATOM 772 CG LYS A 54 4.525 7.328 -2.879 1.00 0.00 C ATOM 773 CD LYS A 54 4.611 7.658 -1.398 1.00 0.00 C ATOM 774 CE LYS A 54 6.034 7.995 -0.983 1.00 0.00 C ATOM 775 NZ LYS A 54 6.174 8.088 0.496 1.00 0.00 N ATOM 0 H LYS A 54 3.058 6.583 -4.791 1.00 0.00 H new ATOM 0 HA LYS A 54 5.716 5.965 -5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.905 5.290 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.641 5.521 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.276 7.899 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.552 7.632 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.956 8.500 -1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.252 6.811 -0.814 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.713 7.233 -1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.330 8.941 -1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.159 8.319 0.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.545 8.833 0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.917 7.177 0.927 1.00 0.00 H new ATOM 789 N GLY A 55 3.945 3.238 -4.396 1.00 0.00 N ATOM 790 CA GLY A 55 3.982 1.791 -4.506 1.00 0.00 C ATOM 791 C GLY A 55 3.841 1.104 -3.162 1.00 0.00 C ATOM 792 O GLY A 55 4.155 1.686 -2.123 1.00 0.00 O ATOM 0 H GLY A 55 3.078 3.617 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.181 1.459 -5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.922 1.489 -4.968 1.00 0.00 H new ATOM 796 N HIS A 56 3.366 -0.137 -3.180 1.00 0.00 N ATOM 797 CA HIS A 56 3.183 -0.904 -1.953 1.00 0.00 C ATOM 798 C HIS A 56 4.124 -2.105 -1.918 1.00 0.00 C ATOM 799 O HIS A 56 4.540 -2.612 -2.960 1.00 0.00 O ATOM 800 CB HIS A 56 1.733 -1.373 -1.832 1.00 0.00 C ATOM 801 CG HIS A 56 1.501 -2.749 -2.377 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.648 -3.007 -3.429 1.00 0.00 N ATOM 803 CD2 HIS A 56 2.017 -3.945 -2.010 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.649 -4.303 -3.685 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.472 -4.895 -2.839 1.00 0.00 N ATOM 0 H HIS A 56 3.101 -0.633 -4.031 1.00 0.00 H new ATOM 0 HA HIS A 56 3.419 -0.256 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.440 -1.353 -0.782 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.087 -0.669 -2.357 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.725 -4.120 -1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.074 -4.795 -4.456 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.671 -5.895 -2.806 1.00 0.00 H new ATOM 814 N PHE A 57 4.455 -2.555 -0.712 1.00 0.00 N ATOM 815 CA PHE A 57 5.348 -3.695 -0.541 1.00 0.00 C ATOM 816 C PHE A 57 4.671 -4.800 0.265 1.00 0.00 C ATOM 817 O PHE A 57 3.633 -4.581 0.890 1.00 0.00 O ATOM 818 CB PHE A 57 6.639 -3.259 0.154 1.00 0.00 C ATOM 819 CG PHE A 57 7.707 -2.800 -0.797 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.577 -1.599 -1.477 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.840 -3.568 -1.011 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.557 -1.175 -2.354 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.824 -3.148 -1.887 1.00 0.00 C ATOM 824 CZ PHE A 57 9.683 -1.949 -2.558 1.00 0.00 C ATOM 0 H PHE A 57 4.118 -2.148 0.161 1.00 0.00 H new ATOM 0 HA PHE A 57 5.590 -4.086 -1.529 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.412 -2.452 0.850 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.023 -4.091 0.745 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.700 -0.988 -1.320 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.956 -4.506 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.443 -0.239 -2.880 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.702 -3.757 -2.046 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.451 -1.617 -3.241 1.00 0.00 H new ATOM 834 N PHE A 58 5.266 -5.988 0.246 1.00 0.00 N ATOM 835 CA PHE A 58 4.721 -7.128 0.974 1.00 0.00 C ATOM 836 C PHE A 58 5.648 -7.540 2.114 1.00 0.00 C ATOM 837 O PHE A 58 6.743 -8.052 1.884 1.00 0.00 O ATOM 838 CB PHE A 58 4.504 -8.309 0.025 1.00 0.00 C ATOM 839 CG PHE A 58 3.202 -8.248 -0.720 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.996 -8.294 -0.040 1.00 0.00 C ATOM 841 CD2 PHE A 58 3.183 -8.146 -2.102 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.795 -8.238 -0.722 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.986 -8.090 -2.790 1.00 0.00 C ATOM 844 CZ PHE A 58 0.791 -8.137 -2.100 1.00 0.00 C ATOM 0 H PHE A 58 6.126 -6.186 -0.266 1.00 0.00 H new ATOM 0 HA PHE A 58 3.762 -6.831 1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.323 -8.343 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.543 -9.236 0.597 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.994 -8.375 1.037 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.114 -8.110 -2.647 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.138 -8.273 -0.179 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.985 -8.010 -3.867 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.145 -8.095 -2.637 1.00 0.00 H new ATOM 854 N VAL A 59 5.200 -7.312 3.344 1.00 0.00 N ATOM 855 CA VAL A 59 5.988 -7.659 4.521 1.00 0.00 C ATOM 856 C VAL A 59 5.102 -8.207 5.634 1.00 0.00 C ATOM 857 O VAL A 59 4.175 -7.537 6.088 1.00 0.00 O ATOM 858 CB VAL A 59 6.768 -6.442 5.053 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.571 -6.820 6.288 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.675 -5.876 3.971 1.00 0.00 C ATOM 0 H VAL A 59 4.296 -6.889 3.552 1.00 0.00 H new ATOM 0 HA VAL A 59 6.696 -8.428 4.212 1.00 0.00 H new ATOM 0 HB VAL A 59 6.052 -5.670 5.336 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.115 -5.947 6.649 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.896 -7.174 7.067 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.278 -7.609 6.034 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.218 -5.017 4.364 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.385 -6.640 3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.073 -5.565 3.118 1.00 0.00 H new ATOM 870 N GLU A 60 5.394 -9.429 6.068 1.00 0.00 N ATOM 871 CA GLU A 60 4.623 -10.067 7.128 1.00 0.00 C ATOM 872 C GLU A 60 3.131 -10.042 6.806 1.00 0.00 C ATOM 873 O GLU A 60 2.300 -9.795 7.680 1.00 0.00 O ATOM 874 CB GLU A 60 4.878 -9.369 8.466 1.00 0.00 C ATOM 875 CG GLU A 60 6.294 -9.549 8.986 1.00 0.00 C ATOM 876 CD GLU A 60 6.367 -9.527 10.500 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.391 -9.959 11.148 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.401 -9.077 11.037 1.00 0.00 O ATOM 0 H GLU A 60 6.158 -9.996 5.702 1.00 0.00 H new ATOM 0 HA GLU A 60 4.945 -11.106 7.201 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.673 -8.304 8.356 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.176 -9.753 9.206 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.694 -10.495 8.621 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.928 -8.759 8.584 1.00 0.00 H new ATOM 885 N ASP A 61 2.800 -10.300 5.545 1.00 0.00 N ATOM 886 CA ASP A 61 1.410 -10.308 5.106 1.00 0.00 C ATOM 887 C ASP A 61 0.774 -8.933 5.287 1.00 0.00 C ATOM 888 O ASP A 61 -0.422 -8.822 5.551 1.00 0.00 O ATOM 889 CB ASP A 61 0.613 -11.357 5.884 1.00 0.00 C ATOM 890 CG ASP A 61 -0.681 -11.733 5.190 1.00 0.00 C ATOM 891 OD1 ASP A 61 -0.696 -11.771 3.942 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.681 -11.987 5.895 1.00 0.00 O ATOM 0 H ASP A 61 3.476 -10.506 4.809 1.00 0.00 H new ATOM 0 HA ASP A 61 1.392 -10.560 4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.224 -12.250 6.015 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.390 -10.974 6.880 1.00 0.00 H new ATOM 897 N GLN A 62 1.585 -7.889 5.144 1.00 0.00 N ATOM 898 CA GLN A 62 1.102 -6.521 5.293 1.00 0.00 C ATOM 899 C GLN A 62 1.579 -5.646 4.139 1.00 0.00 C ATOM 900 O GLN A 62 2.350 -6.091 3.288 1.00 0.00 O ATOM 901 CB GLN A 62 1.574 -5.934 6.624 1.00 0.00 C ATOM 902 CG GLN A 62 0.862 -6.516 7.834 1.00 0.00 C ATOM 903 CD GLN A 62 -0.567 -6.025 7.962 1.00 0.00 C ATOM 904 OE1 GLN A 62 -1.030 -5.210 7.163 1.00 0.00 O ATOM 905 NE2 GLN A 62 -1.275 -6.518 8.972 1.00 0.00 N ATOM 0 H GLN A 62 2.578 -7.964 4.925 1.00 0.00 H new ATOM 0 HA GLN A 62 0.012 -6.543 5.280 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.646 -6.105 6.727 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.423 -4.855 6.609 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.864 -7.604 7.763 1.00 0.00 H new ATOM 0 HG3 GLN A 62 1.414 -6.254 8.737 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -0.852 -7.191 9.611 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -2.242 -6.223 9.109 1.00 0.00 H new ATOM 914 N ILE A 63 1.116 -4.401 4.117 1.00 0.00 N ATOM 915 CA ILE A 63 1.497 -3.464 3.067 1.00 0.00 C ATOM 916 C ILE A 63 2.136 -2.210 3.655 1.00 0.00 C ATOM 917 O ILE A 63 1.680 -1.686 4.671 1.00 0.00 O ATOM 918 CB ILE A 63 0.284 -3.055 2.211 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.815 -2.461 3.094 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.243 -4.251 1.433 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.808 -1.610 2.334 1.00 0.00 C ATOM 0 H ILE A 63 0.477 -4.018 4.814 1.00 0.00 H new ATOM 0 HA ILE A 63 2.222 -3.976 2.434 1.00 0.00 H new ATOM 0 HB ILE A 63 0.602 -2.294 1.498 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.349 -3.272 3.590 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.355 -1.857 3.876 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.100 -3.946 0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.540 -4.633 0.779 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.547 -5.032 2.129 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.558 -1.222 3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.287 -0.778 1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.296 -2.215 1.570 1.00 0.00 H new ATOM 933 N TYR A 64 3.193 -1.733 3.008 1.00 0.00 N ATOM 934 CA TYR A 64 3.896 -0.541 3.466 1.00 0.00 C ATOM 935 C TYR A 64 4.496 0.224 2.290 1.00 0.00 C ATOM 936 O TYR A 64 4.477 -0.248 1.153 1.00 0.00 O ATOM 937 CB TYR A 64 4.998 -0.922 4.456 1.00 0.00 C ATOM 938 CG TYR A 64 4.517 -1.801 5.589 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.938 -1.248 6.725 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.642 -3.183 5.524 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.497 -2.047 7.763 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.202 -3.989 6.556 1.00 0.00 C ATOM 943 CZ TYR A 64 3.631 -3.417 7.673 1.00 0.00 C ATOM 944 OH TYR A 64 3.194 -4.217 8.704 1.00 0.00 O ATOM 0 H TYR A 64 3.582 -2.154 2.164 1.00 0.00 H new ATOM 0 HA TYR A 64 3.175 0.105 3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.794 -1.438 3.920 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.432 -0.013 4.872 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.831 -0.176 6.798 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.091 -3.635 4.652 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.050 -1.601 8.639 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.305 -5.062 6.488 1.00 0.00 H new ATOM 0 HH TYR A 64 2.215 -4.202 8.737 1.00 0.00 H new ATOM 954 N CYS A 65 5.030 1.407 2.573 1.00 0.00 N ATOM 955 CA CYS A 65 5.636 2.240 1.542 1.00 0.00 C ATOM 956 C CYS A 65 7.116 1.906 1.374 1.00 0.00 C ATOM 957 O CYS A 65 7.806 1.598 2.345 1.00 0.00 O ATOM 958 CB CYS A 65 5.472 3.720 1.889 1.00 0.00 C ATOM 959 SG CYS A 65 6.137 4.179 3.522 1.00 0.00 S ATOM 0 H CYS A 65 5.055 1.811 3.509 1.00 0.00 H new ATOM 0 HA CYS A 65 5.126 2.037 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.968 4.318 1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.413 3.975 1.855 1.00 0.00 H new ATOM 0 HG CYS A 65 5.211 4.771 4.217 1.00 0.00 H new ATOM 964 N GLU A 66 7.595 1.971 0.136 1.00 0.00 N ATOM 965 CA GLU A 66 8.993 1.676 -0.158 1.00 0.00 C ATOM 966 C GLU A 66 9.899 2.151 0.973 1.00 0.00 C ATOM 967 O GLU A 66 10.818 1.445 1.387 1.00 0.00 O ATOM 968 CB GLU A 66 9.411 2.336 -1.474 1.00 0.00 C ATOM 969 CG GLU A 66 10.886 2.170 -1.796 1.00 0.00 C ATOM 970 CD GLU A 66 11.287 2.879 -3.075 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.952 2.372 -4.165 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.937 3.942 -2.985 1.00 0.00 O ATOM 0 H GLU A 66 7.037 2.225 -0.679 1.00 0.00 H new ATOM 0 HA GLU A 66 9.097 0.595 -0.253 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.820 1.913 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.175 3.399 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.481 2.557 -0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.117 1.109 -1.885 1.00 0.00 H new ATOM 979 N LYS A 67 9.634 3.355 1.469 1.00 0.00 N ATOM 980 CA LYS A 67 10.423 3.928 2.553 1.00 0.00 C ATOM 981 C LYS A 67 10.473 2.982 3.749 1.00 0.00 C ATOM 982 O LYS A 67 11.544 2.525 4.148 1.00 0.00 O ATOM 983 CB LYS A 67 9.839 5.276 2.980 1.00 0.00 C ATOM 984 CG LYS A 67 10.506 5.865 4.212 1.00 0.00 C ATOM 985 CD LYS A 67 9.723 7.047 4.758 1.00 0.00 C ATOM 986 CE LYS A 67 10.349 7.589 6.034 1.00 0.00 C ATOM 987 NZ LYS A 67 11.445 8.555 5.746 1.00 0.00 N ATOM 0 H LYS A 67 8.878 3.953 1.137 1.00 0.00 H new ATOM 0 HA LYS A 67 11.439 4.079 2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.933 5.981 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.774 5.155 3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.593 5.098 4.982 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.519 6.182 3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.683 7.836 4.007 1.00 0.00 H new ATOM 0 HD3 LYS A 67 8.695 6.743 4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.583 8.078 6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.740 6.762 6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.846 8.902 6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.188 8.082 5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 11.067 9.357 5.202 1.00 0.00 H new ATOM 1001 N HIS A 68 9.306 2.690 4.316 1.00 0.00 N ATOM 1002 CA HIS A 68 9.216 1.796 5.465 1.00 0.00 C ATOM 1003 C HIS A 68 9.580 0.368 5.071 1.00 0.00 C ATOM 1004 O HIS A 68 10.478 -0.238 5.657 1.00 0.00 O ATOM 1005 CB HIS A 68 7.807 1.831 6.056 1.00 0.00 C ATOM 1006 CG HIS A 68 7.605 2.926 7.059 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.531 3.790 7.023 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.346 3.292 8.130 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.622 4.643 8.028 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.714 4.362 8.716 1.00 0.00 N ATOM 0 H HIS A 68 8.410 3.060 3.998 1.00 0.00 H new ATOM 0 HA HIS A 68 9.926 2.139 6.218 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.086 1.952 5.248 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.597 0.872 6.530 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.263 2.829 8.462 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.922 5.435 8.249 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.036 4.858 9.547 1.00 0.00 H new ATOM 1018 N ALA A 69 8.878 -0.165 4.077 1.00 0.00 N ATOM 1019 CA ALA A 69 9.128 -1.521 3.605 1.00 0.00 C ATOM 1020 C ALA A 69 10.612 -1.862 3.677 1.00 0.00 C ATOM 1021 O ALA A 69 11.009 -2.808 4.357 1.00 0.00 O ATOM 1022 CB ALA A 69 8.614 -1.688 2.183 1.00 0.00 C ATOM 0 H ALA A 69 8.131 0.322 3.582 1.00 0.00 H new ATOM 0 HA ALA A 69 8.592 -2.211 4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.807 -2.706 1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.541 -1.495 2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.124 -0.983 1.527 1.00 0.00 H new ATOM 1028 N ARG A 70 11.428 -1.086 2.970 1.00 0.00 N ATOM 1029 CA ARG A 70 12.868 -1.308 2.952 1.00 0.00 C ATOM 1030 C ARG A 70 13.408 -1.488 4.368 1.00 0.00 C ATOM 1031 O ARG A 70 14.203 -2.391 4.629 1.00 0.00 O ATOM 1032 CB ARG A 70 13.578 -0.137 2.270 1.00 0.00 C ATOM 1033 CG ARG A 70 13.459 -0.152 0.755 1.00 0.00 C ATOM 1034 CD ARG A 70 14.342 0.908 0.116 1.00 0.00 C ATOM 1035 NE ARG A 70 15.755 0.700 0.423 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.746 1.159 -0.333 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.480 1.849 -1.434 1.00 0.00 N ATOM 1038 NH2 ARG A 70 18.007 0.929 0.012 1.00 0.00 N ATOM 0 H ARG A 70 11.116 -0.298 2.402 1.00 0.00 H new ATOM 0 HA ARG A 70 13.062 -2.220 2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.165 0.798 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.633 -0.154 2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.738 -1.136 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.421 0.017 0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.200 0.895 -0.965 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.036 1.894 0.466 1.00 0.00 H new ATOM 0 HE ARG A 70 15.994 0.174 1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.512 2.028 -1.702 1.00 0.00 H new ATOM 0 HH12 ARG A 70 17.243 2.200 -2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 70 18.216 0.399 0.858 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.767 1.282 -0.569 1.00 0.00 H new ATOM 1052 N GLU A 71 12.970 -0.623 5.278 1.00 0.00 N ATOM 1053 CA GLU A 71 13.411 -0.687 6.666 1.00 0.00 C ATOM 1054 C GLU A 71 12.967 -1.993 7.318 1.00 0.00 C ATOM 1055 O GLU A 71 13.671 -2.549 8.162 1.00 0.00 O ATOM 1056 CB GLU A 71 12.860 0.502 7.455 1.00 0.00 C ATOM 1057 CG GLU A 71 13.298 1.851 6.908 1.00 0.00 C ATOM 1058 CD GLU A 71 14.590 2.341 7.532 1.00 0.00 C ATOM 1059 OE1 GLU A 71 14.699 2.311 8.775 1.00 0.00 O ATOM 1060 OE2 GLU A 71 15.494 2.755 6.775 1.00 0.00 O ATOM 0 H GLU A 71 12.311 0.129 5.079 1.00 0.00 H new ATOM 0 HA GLU A 71 14.500 -0.647 6.676 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.771 0.455 7.454 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.181 0.419 8.493 1.00 0.00 H new ATOM 0 HG2 GLU A 71 13.426 1.777 5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.511 2.584 7.087 1.00 0.00 H new ATOM 1067 N ARG A 72 11.794 -2.477 6.922 1.00 0.00 N ATOM 1068 CA ARG A 72 11.255 -3.716 7.469 1.00 0.00 C ATOM 1069 C ARG A 72 12.073 -4.917 7.004 1.00 0.00 C ATOM 1070 O ARG A 72 12.564 -5.700 7.817 1.00 0.00 O ATOM 1071 CB ARG A 72 9.793 -3.889 7.051 1.00 0.00 C ATOM 1072 CG ARG A 72 8.823 -3.054 7.871 1.00 0.00 C ATOM 1073 CD ARG A 72 7.427 -3.069 7.267 1.00 0.00 C ATOM 1074 NE ARG A 72 6.607 -4.148 7.811 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.287 -4.252 9.096 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.715 -3.347 9.965 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.536 -5.263 9.514 1.00 0.00 N ATOM 0 H ARG A 72 11.199 -2.030 6.224 1.00 0.00 H new ATOM 0 HA ARG A 72 11.311 -3.659 8.556 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.690 -3.622 5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.520 -4.940 7.141 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.784 -3.437 8.891 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.184 -2.027 7.930 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.940 -2.113 7.456 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.501 -3.180 6.185 1.00 0.00 H new ATOM 0 HE ARG A 72 6.261 -4.861 7.169 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.292 -2.568 9.648 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.467 -3.430 10.951 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.204 -5.961 8.848 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.291 -5.342 10.501 1.00 0.00 H new ATOM 1091 N VAL A 73 12.215 -5.057 5.689 1.00 0.00 N ATOM 1092 CA VAL A 73 12.974 -6.162 5.115 1.00 0.00 C ATOM 1093 C VAL A 73 14.437 -6.101 5.537 1.00 0.00 C ATOM 1094 O VAL A 73 15.082 -7.132 5.730 1.00 0.00 O ATOM 1095 CB VAL A 73 12.894 -6.158 3.577 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.342 -4.815 3.022 1.00 0.00 C ATOM 1097 CG2 VAL A 73 13.729 -7.290 2.998 1.00 0.00 C ATOM 0 H VAL A 73 11.814 -4.419 5.002 1.00 0.00 H new ATOM 0 HA VAL A 73 12.528 -7.082 5.492 1.00 0.00 H new ATOM 0 HB VAL A 73 11.856 -6.316 3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.279 -4.831 1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 73 12.697 -4.027 3.411 1.00 0.00 H new ATOM 0 HG13 VAL A 73 14.372 -4.622 3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 73 13.661 -7.273 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 73 14.769 -7.165 3.299 1.00 0.00 H new ATOM 0 HG23 VAL A 73 13.356 -8.244 3.369 1.00 0.00 H new