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 62 GLN : amide:sc= -1.96 K(o=-3.6,f=-7.2!) USER MOD Set 1.2: A 64 TYR OH : rot 40:sc= -1.67 USER MOD Set 2.1: A 44 CYS SG : rot -148:sc= 0.687 USER MOD Set 2.2: A 47 CYS SG : rot 180:sc= 0.544 USER MOD Set 2.3: A 65 CYS SG : rot -64:sc= 1.22 USER MOD Set 2.4: A 68 HIS : no HD1:sc= -3.49! C(o=-1!,f=-2!) USER MOD Set 3.1: A 42 TYR OH : rot 32:sc= 0.598 USER MOD Set 3.2: A 56 HIS : no HD1:sc= -1.66 K(o=-1.1,f=-9.8!) USER MOD Set 4.1: A 18 CYS SG : rot 173:sc= 0.29 USER MOD Set 4.2: A 21 CYS SG : rot -22:sc= -0.79! USER MOD Set 4.3: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 4.4: A 38 HIS : no HE2:sc= -0.919 K(o=-3,f=-4.7) USER MOD Set 4.5: A 41 CYS SG : rot -159:sc= -1.56 USER MOD Set 5.1: A 20 LYS NZ :NH3+ 169:sc= -0.903 (180deg=-0.908) USER MOD Set 5.2: A 45 THR OG1 : rot 88:sc= 0.426 USER MOD Single : A 17 MET CE :methyl -157:sc= -0.012 (180deg=-0.772) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -4.73! C(o=-4.7!,f=-6.5!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.06 K(o=-1.1,f=-2.6!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.497 -7.696 -3.284 1.00 0.00 N ATOM 186 CA PRO A 16 -14.175 -7.848 -2.668 1.00 0.00 C ATOM 187 C PRO A 16 -14.029 -7.021 -1.396 1.00 0.00 C ATOM 188 O PRO A 16 -13.682 -5.841 -1.448 1.00 0.00 O ATOM 189 CB PRO A 16 -13.219 -7.339 -3.750 1.00 0.00 C ATOM 190 CG PRO A 16 -14.038 -6.400 -4.567 1.00 0.00 C ATOM 191 CD PRO A 16 -15.437 -6.950 -4.552 1.00 0.00 C ATOM 0 HA PRO A 16 -13.985 -8.876 -2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.358 -6.835 -3.312 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.834 -8.159 -4.356 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -14.010 -5.393 -4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.656 -6.334 -5.586 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.182 -6.155 -4.586 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.623 -7.598 -5.409 1.00 0.00 H new ATOM 199 N MET A 17 -14.296 -7.647 -0.255 1.00 0.00 N ATOM 200 CA MET A 17 -14.193 -6.967 1.032 1.00 0.00 C ATOM 201 C MET A 17 -12.773 -6.460 1.266 1.00 0.00 C ATOM 202 O MET A 17 -11.809 -7.220 1.173 1.00 0.00 O ATOM 203 CB MET A 17 -14.604 -7.909 2.165 1.00 0.00 C ATOM 204 CG MET A 17 -13.589 -9.005 2.443 1.00 0.00 C ATOM 205 SD MET A 17 -14.347 -10.503 3.100 1.00 0.00 S ATOM 206 CE MET A 17 -15.510 -9.808 4.272 1.00 0.00 C ATOM 0 H MET A 17 -14.585 -8.623 -0.195 1.00 0.00 H new ATOM 0 HA MET A 17 -14.868 -6.111 1.018 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.755 -7.326 3.074 1.00 0.00 H new ATOM 0 HB3 MET A 17 -15.562 -8.367 1.917 1.00 0.00 H new ATOM 0 HG2 MET A 17 -13.058 -9.245 1.522 1.00 0.00 H new ATOM 0 HG3 MET A 17 -12.847 -8.637 3.152 1.00 0.00 H new ATOM 0 HE1 MET A 17 -15.753 -10.553 5.029 1.00 0.00 H new ATOM 0 HE2 MET A 17 -15.066 -8.935 4.751 1.00 0.00 H new ATOM 0 HE3 MET A 17 -16.420 -9.512 3.750 1.00 0.00 H new ATOM 216 N CYS A 18 -12.652 -5.172 1.570 1.00 0.00 N ATOM 217 CA CYS A 18 -11.351 -4.564 1.817 1.00 0.00 C ATOM 218 C CYS A 18 -10.568 -5.357 2.860 1.00 0.00 C ATOM 219 O CYS A 18 -11.143 -5.889 3.810 1.00 0.00 O ATOM 220 CB CYS A 18 -11.522 -3.116 2.284 1.00 0.00 C ATOM 221 SG CYS A 18 -9.967 -2.307 2.780 1.00 0.00 S ATOM 0 H CYS A 18 -13.440 -4.529 1.651 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.790 -4.574 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.980 -2.538 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.214 -3.096 3.126 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.189 -1.048 3.015 1.00 0.00 H new ATOM 226 N ASP A 19 -9.255 -5.431 2.675 1.00 0.00 N ATOM 227 CA ASP A 19 -8.393 -6.158 3.600 1.00 0.00 C ATOM 228 C ASP A 19 -8.023 -5.287 4.796 1.00 0.00 C ATOM 229 O ASP A 19 -7.892 -5.777 5.918 1.00 0.00 O ATOM 230 CB ASP A 19 -7.126 -6.630 2.885 1.00 0.00 C ATOM 231 CG ASP A 19 -6.352 -7.654 3.693 1.00 0.00 C ATOM 232 OD1 ASP A 19 -5.938 -7.326 4.825 1.00 0.00 O ATOM 233 OD2 ASP A 19 -6.163 -8.782 3.194 1.00 0.00 O ATOM 0 H ASP A 19 -8.764 -4.997 1.893 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.941 -7.027 3.963 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.396 -7.061 1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.485 -5.772 2.683 1.00 0.00 H new ATOM 238 N LYS A 20 -7.853 -3.992 4.549 1.00 0.00 N ATOM 239 CA LYS A 20 -7.498 -3.051 5.605 1.00 0.00 C ATOM 240 C LYS A 20 -8.570 -3.021 6.690 1.00 0.00 C ATOM 241 O LYS A 20 -8.336 -3.452 7.820 1.00 0.00 O ATOM 242 CB LYS A 20 -7.306 -1.649 5.023 1.00 0.00 C ATOM 243 CG LYS A 20 -6.781 -0.640 6.029 1.00 0.00 C ATOM 244 CD LYS A 20 -5.263 -0.570 6.009 1.00 0.00 C ATOM 245 CE LYS A 20 -4.751 0.644 6.769 1.00 0.00 C ATOM 246 NZ LYS A 20 -3.273 0.605 6.944 1.00 0.00 N ATOM 0 H LYS A 20 -7.955 -3.570 3.626 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.562 -3.383 6.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.614 -1.705 4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.258 -1.295 4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.194 0.344 5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.120 -0.911 7.029 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.850 -1.477 6.450 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.913 -0.529 4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.030 1.552 6.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.231 0.690 7.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.941 1.525 7.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.024 -0.138 7.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.821 0.400 6.030 1.00 0.00 H new ATOM 260 N CYS A 21 -9.745 -2.510 6.340 1.00 0.00 N ATOM 261 CA CYS A 21 -10.854 -2.425 7.283 1.00 0.00 C ATOM 262 C CYS A 21 -11.557 -3.772 7.420 1.00 0.00 C ATOM 263 O CYS A 21 -11.576 -4.367 8.497 1.00 0.00 O ATOM 264 CB CYS A 21 -11.854 -1.359 6.831 1.00 0.00 C ATOM 265 SG CYS A 21 -12.088 -1.276 5.027 1.00 0.00 S ATOM 0 H CYS A 21 -9.954 -2.148 5.410 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.450 -2.146 8.256 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.817 -1.556 7.303 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.517 -0.386 7.188 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.055 -1.793 4.431 1.00 0.00 H new ATOM 270 N GLY A 22 -12.133 -4.248 6.320 1.00 0.00 N ATOM 271 CA GLY A 22 -12.829 -5.521 6.339 1.00 0.00 C ATOM 272 C GLY A 22 -14.303 -5.381 6.013 1.00 0.00 C ATOM 273 O GLY A 22 -15.157 -5.910 6.725 1.00 0.00 O ATOM 0 H GLY A 22 -12.130 -3.775 5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.364 -6.197 5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.719 -5.977 7.323 1.00 0.00 H new ATOM 277 N THR A 23 -14.604 -4.664 4.935 1.00 0.00 N ATOM 278 CA THR A 23 -15.984 -4.453 4.518 1.00 0.00 C ATOM 279 C THR A 23 -16.137 -4.628 3.012 1.00 0.00 C ATOM 280 O THR A 23 -15.231 -4.306 2.244 1.00 0.00 O ATOM 281 CB THR A 23 -16.482 -3.050 4.913 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.601 -2.051 4.387 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.568 -2.912 6.426 1.00 0.00 C ATOM 0 H THR A 23 -13.910 -4.219 4.335 1.00 0.00 H new ATOM 0 HA THR A 23 -16.587 -5.203 5.031 1.00 0.00 H new ATOM 0 HB THR A 23 -17.479 -2.911 4.494 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.926 -1.162 4.641 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.922 -1.913 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.262 -3.654 6.820 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.582 -3.070 6.862 1.00 0.00 H new ATOM 291 N GLY A 24 -17.290 -5.141 2.594 1.00 0.00 N ATOM 292 CA GLY A 24 -17.541 -5.350 1.180 1.00 0.00 C ATOM 293 C GLY A 24 -17.327 -4.092 0.361 1.00 0.00 C ATOM 294 O GLY A 24 -18.037 -3.101 0.537 1.00 0.00 O ATOM 0 H GLY A 24 -18.055 -5.416 3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.884 -6.137 0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.565 -5.699 1.044 1.00 0.00 H new ATOM 298 N ILE A 25 -16.346 -4.130 -0.534 1.00 0.00 N ATOM 299 CA ILE A 25 -16.040 -2.984 -1.381 1.00 0.00 C ATOM 300 C ILE A 25 -17.116 -2.784 -2.444 1.00 0.00 C ATOM 301 O ILE A 25 -17.566 -3.741 -3.074 1.00 0.00 O ATOM 302 CB ILE A 25 -14.674 -3.144 -2.074 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.553 -3.192 -1.033 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.443 -2.007 -3.058 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.191 -3.477 -1.626 1.00 0.00 C ATOM 0 H ILE A 25 -15.749 -4.942 -0.691 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.008 -2.110 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.671 -4.083 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.518 -2.240 -0.504 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.787 -3.959 -0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.474 -2.134 -3.540 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.228 -2.015 -3.814 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.462 -1.056 -2.526 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.445 -3.496 -0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.209 -4.443 -2.131 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.936 -2.697 -2.344 1.00 0.00 H new ATOM 317 N VAL A 26 -17.522 -1.533 -2.639 1.00 0.00 N ATOM 318 CA VAL A 26 -18.543 -1.207 -3.627 1.00 0.00 C ATOM 319 C VAL A 26 -18.093 -0.056 -4.521 1.00 0.00 C ATOM 320 O VAL A 26 -17.853 1.054 -4.048 1.00 0.00 O ATOM 321 CB VAL A 26 -19.876 -0.829 -2.954 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.694 0.381 -2.050 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.946 -0.565 -4.003 1.00 0.00 C ATOM 0 H VAL A 26 -17.159 -0.729 -2.126 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.693 -2.099 -4.235 1.00 0.00 H new ATOM 0 HB VAL A 26 -20.202 -1.667 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.646 0.633 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.961 0.151 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.344 1.227 -2.641 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.881 -0.299 -3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.630 0.255 -4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -21.095 -1.462 -4.604 1.00 0.00 H new ATOM 333 N GLY A 27 -17.983 -0.329 -5.818 1.00 0.00 N ATOM 334 CA GLY A 27 -17.563 0.693 -6.758 1.00 0.00 C ATOM 335 C GLY A 27 -16.072 0.654 -7.029 1.00 0.00 C ATOM 336 O GLY A 27 -15.498 -0.416 -7.234 1.00 0.00 O ATOM 0 H GLY A 27 -18.177 -1.240 -6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -18.103 0.564 -7.696 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.833 1.674 -6.368 1.00 0.00 H new ATOM 340 N VAL A 28 -15.442 1.825 -7.033 1.00 0.00 N ATOM 341 CA VAL A 28 -14.008 1.921 -7.281 1.00 0.00 C ATOM 342 C VAL A 28 -13.210 1.316 -6.132 1.00 0.00 C ATOM 343 O VAL A 28 -13.598 1.421 -4.969 1.00 0.00 O ATOM 344 CB VAL A 28 -13.571 3.384 -7.483 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.994 4.236 -6.297 1.00 0.00 C ATOM 346 CG2 VAL A 28 -12.067 3.464 -7.699 1.00 0.00 C ATOM 0 H VAL A 28 -15.902 2.720 -6.867 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.805 1.360 -8.194 1.00 0.00 H new ATOM 0 HB VAL A 28 -14.065 3.774 -8.373 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.677 5.266 -6.458 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -15.079 4.202 -6.193 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.530 3.851 -5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.775 4.504 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.552 3.057 -6.829 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.795 2.888 -8.583 1.00 0.00 H new ATOM 356 N PHE A 29 -12.090 0.684 -6.466 1.00 0.00 N ATOM 357 CA PHE A 29 -11.235 0.061 -5.462 1.00 0.00 C ATOM 358 C PHE A 29 -9.890 -0.335 -6.063 1.00 0.00 C ATOM 359 O PHE A 29 -9.747 -0.438 -7.282 1.00 0.00 O ATOM 360 CB PHE A 29 -11.923 -1.169 -4.867 1.00 0.00 C ATOM 361 CG PHE A 29 -12.239 -2.229 -5.883 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.240 -3.051 -6.380 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.535 -2.403 -6.342 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.528 -4.027 -7.315 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.828 -3.378 -7.276 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.823 -4.190 -7.765 1.00 0.00 C ATOM 0 H PHE A 29 -11.753 0.590 -7.424 1.00 0.00 H new ATOM 0 HA PHE A 29 -11.059 0.788 -4.670 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.282 -1.596 -4.095 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.847 -0.858 -4.379 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.225 -2.927 -6.033 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.325 -1.770 -5.965 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.741 -4.662 -7.693 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.843 -3.505 -7.624 1.00 0.00 H new ATOM 0 HZ PHE A 29 -13.050 -4.950 -8.498 1.00 0.00 H new ATOM 376 N VAL A 30 -8.904 -0.557 -5.199 1.00 0.00 N ATOM 377 CA VAL A 30 -7.570 -0.943 -5.643 1.00 0.00 C ATOM 378 C VAL A 30 -7.390 -2.456 -5.592 1.00 0.00 C ATOM 379 O VAL A 30 -7.177 -3.032 -4.525 1.00 0.00 O ATOM 380 CB VAL A 30 -6.478 -0.278 -4.784 1.00 0.00 C ATOM 381 CG1 VAL A 30 -5.097 -0.733 -5.229 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.597 1.237 -4.850 1.00 0.00 C ATOM 0 H VAL A 30 -9.004 -0.476 -4.187 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.469 -0.602 -6.673 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.618 -0.585 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.339 -0.253 -4.611 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.019 -1.815 -5.124 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.942 -0.458 -6.272 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.818 1.690 -4.237 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.484 1.566 -5.883 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.575 1.542 -4.477 1.00 0.00 H new ATOM 392 N LYS A 31 -7.477 -3.096 -6.753 1.00 0.00 N ATOM 393 CA LYS A 31 -7.323 -4.543 -6.844 1.00 0.00 C ATOM 394 C LYS A 31 -5.856 -4.942 -6.716 1.00 0.00 C ATOM 395 O LYS A 31 -5.056 -4.703 -7.622 1.00 0.00 O ATOM 396 CB LYS A 31 -7.888 -5.055 -8.170 1.00 0.00 C ATOM 397 CG LYS A 31 -8.132 -6.554 -8.189 1.00 0.00 C ATOM 398 CD LYS A 31 -6.874 -7.319 -8.565 1.00 0.00 C ATOM 399 CE LYS A 31 -7.060 -8.818 -8.387 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.665 -9.449 -9.593 1.00 0.00 N ATOM 0 H LYS A 31 -7.654 -2.635 -7.645 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.878 -4.995 -6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.826 -4.540 -8.379 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.197 -4.798 -8.973 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.477 -6.880 -7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.926 -6.785 -8.899 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.612 -7.104 -9.601 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.042 -6.979 -7.949 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.095 -9.282 -8.180 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.696 -9.005 -7.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.775 -10.471 -9.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.597 -9.025 -9.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.046 -9.293 -10.414 1.00 0.00 H new ATOM 414 N LEU A 32 -5.510 -5.552 -5.588 1.00 0.00 N ATOM 415 CA LEU A 32 -4.139 -5.987 -5.343 1.00 0.00 C ATOM 416 C LEU A 32 -3.861 -7.323 -6.024 1.00 0.00 C ATOM 417 O LEU A 32 -4.785 -8.032 -6.423 1.00 0.00 O ATOM 418 CB LEU A 32 -3.882 -6.105 -3.839 1.00 0.00 C ATOM 419 CG LEU A 32 -3.815 -4.789 -3.064 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.758 -5.053 -1.568 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.613 -3.968 -3.509 1.00 0.00 C ATOM 0 H LEU A 32 -6.159 -5.757 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.466 -5.239 -5.763 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.669 -6.720 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.943 -6.638 -3.692 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.719 -4.218 -3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.711 -4.105 -1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.650 -5.599 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.872 -5.645 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.581 -3.035 -2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.699 -4.533 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.697 -3.748 -4.573 1.00 0.00 H new ATOM 433 N ARG A 33 -2.582 -7.660 -6.153 1.00 0.00 N ATOM 434 CA ARG A 33 -2.182 -8.912 -6.786 1.00 0.00 C ATOM 435 C ARG A 33 -3.219 -10.003 -6.535 1.00 0.00 C ATOM 436 O ARG A 33 -3.970 -10.378 -7.436 1.00 0.00 O ATOM 437 CB ARG A 33 -0.817 -9.360 -6.261 1.00 0.00 C ATOM 438 CG ARG A 33 0.355 -8.746 -7.009 1.00 0.00 C ATOM 439 CD ARG A 33 0.812 -7.449 -6.359 1.00 0.00 C ATOM 440 NE ARG A 33 1.782 -6.735 -7.185 1.00 0.00 N ATOM 441 CZ ARG A 33 3.085 -6.997 -7.181 1.00 0.00 C ATOM 442 NH1 ARG A 33 3.570 -7.950 -6.398 1.00 0.00 N ATOM 443 NH2 ARG A 33 3.904 -6.304 -7.961 1.00 0.00 N ATOM 0 H ARG A 33 -1.805 -7.084 -5.828 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.112 -8.741 -7.860 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.740 -9.100 -5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.750 -10.446 -6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.184 -9.454 -7.034 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.068 -8.555 -8.043 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.052 -6.809 -6.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.254 -7.667 -5.387 1.00 0.00 H new ATOM 0 HE ARG A 33 1.441 -5.995 -7.798 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.943 -8.484 -5.797 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.570 -8.149 -6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.534 -5.570 -8.564 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.904 -6.506 -7.957 1.00 0.00 H new ATOM 457 N ASP A 34 -3.253 -10.509 -5.307 1.00 0.00 N ATOM 458 CA ASP A 34 -4.197 -11.557 -4.938 1.00 0.00 C ATOM 459 C ASP A 34 -5.142 -11.075 -3.841 1.00 0.00 C ATOM 460 O ASP A 34 -5.882 -11.864 -3.255 1.00 0.00 O ATOM 461 CB ASP A 34 -3.449 -12.806 -4.471 1.00 0.00 C ATOM 462 CG ASP A 34 -4.376 -13.849 -3.880 1.00 0.00 C ATOM 463 OD1 ASP A 34 -5.234 -14.371 -4.623 1.00 0.00 O ATOM 464 OD2 ASP A 34 -4.243 -14.145 -2.674 1.00 0.00 O ATOM 0 H ASP A 34 -2.638 -10.210 -4.550 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.788 -11.806 -5.819 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.910 -13.239 -5.313 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.704 -12.523 -3.727 1.00 0.00 H new ATOM 469 N ARG A 35 -5.109 -9.774 -3.568 1.00 0.00 N ATOM 470 CA ARG A 35 -5.960 -9.188 -2.540 1.00 0.00 C ATOM 471 C ARG A 35 -6.713 -7.977 -3.083 1.00 0.00 C ATOM 472 O ARG A 35 -6.489 -7.550 -4.216 1.00 0.00 O ATOM 473 CB ARG A 35 -5.123 -8.779 -1.326 1.00 0.00 C ATOM 474 CG ARG A 35 -4.514 -9.957 -0.582 1.00 0.00 C ATOM 475 CD ARG A 35 -5.515 -10.592 0.370 1.00 0.00 C ATOM 476 NE ARG A 35 -4.909 -11.649 1.176 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.604 -12.619 1.758 1.00 0.00 C ATOM 478 NH1 ARG A 35 -6.922 -12.667 1.623 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.981 -13.545 2.476 1.00 0.00 N ATOM 0 H ARG A 35 -4.502 -9.107 -4.044 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.687 -9.940 -2.234 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.324 -8.114 -1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.749 -8.210 -0.639 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.169 -10.702 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.640 -9.623 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.927 -9.826 1.027 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.348 -11.003 -0.201 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.896 -11.641 1.298 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.404 -11.958 1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.454 -13.413 2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.967 -13.512 2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.516 -14.290 2.923 1.00 0.00 H new ATOM 493 N HIS A 36 -7.607 -7.428 -2.267 1.00 0.00 N ATOM 494 CA HIS A 36 -8.393 -6.266 -2.666 1.00 0.00 C ATOM 495 C HIS A 36 -8.526 -5.278 -1.511 1.00 0.00 C ATOM 496 O HIS A 36 -8.759 -5.672 -0.368 1.00 0.00 O ATOM 497 CB HIS A 36 -9.780 -6.700 -3.142 1.00 0.00 C ATOM 498 CG HIS A 36 -9.748 -7.574 -4.359 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.301 -8.878 -4.338 1.00 0.00 N ATOM 500 CD2 HIS A 36 -10.114 -7.323 -5.638 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.391 -9.391 -5.551 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.882 -8.469 -6.359 1.00 0.00 N ATOM 0 H HIS A 36 -7.805 -7.769 -1.326 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.873 -5.772 -3.487 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.282 -7.233 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.376 -5.813 -3.357 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.514 -6.395 -6.020 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.111 -10.395 -5.835 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.060 -8.588 -7.356 1.00 0.00 H new ATOM 511 N ARG A 37 -8.376 -3.993 -1.817 1.00 0.00 N ATOM 512 CA ARG A 37 -8.477 -2.950 -0.804 1.00 0.00 C ATOM 513 C ARG A 37 -9.137 -1.698 -1.376 1.00 0.00 C ATOM 514 O ARG A 37 -9.334 -1.586 -2.587 1.00 0.00 O ATOM 515 CB ARG A 37 -7.091 -2.604 -0.257 1.00 0.00 C ATOM 516 CG ARG A 37 -6.685 -3.438 0.946 1.00 0.00 C ATOM 517 CD ARG A 37 -5.660 -2.715 1.806 1.00 0.00 C ATOM 518 NE ARG A 37 -5.181 -3.549 2.905 1.00 0.00 N ATOM 519 CZ ARG A 37 -4.188 -4.422 2.787 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.571 -4.576 1.624 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.810 -5.145 3.834 1.00 0.00 N ATOM 0 H ARG A 37 -8.184 -3.650 -2.758 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.097 -3.328 0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.353 -2.740 -1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.072 -1.550 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.566 -3.668 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.272 -4.389 0.608 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.816 -2.412 1.186 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.103 -1.804 2.209 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.635 -3.455 3.814 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.859 -4.023 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.808 -5.248 1.536 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.283 -5.030 4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.047 -5.815 3.742 1.00 0.00 H new ATOM 535 N HIS A 38 -9.476 -0.760 -0.498 1.00 0.00 N ATOM 536 CA HIS A 38 -10.114 0.484 -0.916 1.00 0.00 C ATOM 537 C HIS A 38 -9.089 1.449 -1.504 1.00 0.00 C ATOM 538 O HIS A 38 -7.881 1.298 -1.320 1.00 0.00 O ATOM 539 CB HIS A 38 -10.828 1.138 0.267 1.00 0.00 C ATOM 540 CG HIS A 38 -12.188 0.571 0.533 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.531 -0.037 1.723 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.295 0.523 -0.244 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.789 -0.435 1.665 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.276 -0.107 0.482 1.00 0.00 N ATOM 0 H HIS A 38 -9.320 -0.837 0.507 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.847 0.247 -1.687 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.214 1.023 1.160 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -10.920 2.208 0.079 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.910 -0.160 2.523 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.389 0.908 -1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.328 -0.942 2.451 1.00 0.00 H new ATOM 552 N PRO A 39 -9.580 2.464 -2.230 1.00 0.00 N ATOM 553 CA PRO A 39 -8.723 3.474 -2.860 1.00 0.00 C ATOM 554 C PRO A 39 -8.064 4.393 -1.838 1.00 0.00 C ATOM 555 O PRO A 39 -7.186 5.185 -2.179 1.00 0.00 O ATOM 556 CB PRO A 39 -9.694 4.263 -3.741 1.00 0.00 C ATOM 557 CG PRO A 39 -11.024 4.083 -3.095 1.00 0.00 C ATOM 558 CD PRO A 39 -11.009 2.706 -2.491 1.00 0.00 C ATOM 0 HA PRO A 39 -7.897 3.023 -3.410 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.417 5.316 -3.790 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.696 3.886 -4.764 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.193 4.842 -2.331 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.828 4.180 -3.824 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.598 2.663 -1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.424 1.964 -3.172 1.00 0.00 H new ATOM 566 N GLU A 40 -8.493 4.282 -0.584 1.00 0.00 N ATOM 567 CA GLU A 40 -7.943 5.106 0.486 1.00 0.00 C ATOM 568 C GLU A 40 -7.211 4.245 1.513 1.00 0.00 C ATOM 569 O GLU A 40 -6.262 4.696 2.154 1.00 0.00 O ATOM 570 CB GLU A 40 -9.056 5.901 1.171 1.00 0.00 C ATOM 571 CG GLU A 40 -10.150 5.029 1.764 1.00 0.00 C ATOM 572 CD GLU A 40 -11.474 5.758 1.888 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.895 6.393 0.898 1.00 0.00 O ATOM 574 OE2 GLU A 40 -12.088 5.694 2.973 1.00 0.00 O ATOM 0 H GLU A 40 -9.219 3.630 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.229 5.801 0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.621 6.512 1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.500 6.585 0.448 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.283 4.145 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.838 4.680 2.748 1.00 0.00 H new ATOM 581 N CYS A 41 -7.660 3.004 1.663 1.00 0.00 N ATOM 582 CA CYS A 41 -7.051 2.079 2.611 1.00 0.00 C ATOM 583 C CYS A 41 -5.773 1.474 2.037 1.00 0.00 C ATOM 584 O CYS A 41 -5.054 0.748 2.724 1.00 0.00 O ATOM 585 CB CYS A 41 -8.036 0.967 2.976 1.00 0.00 C ATOM 586 SG CYS A 41 -9.641 1.568 3.593 1.00 0.00 S ATOM 0 H CYS A 41 -8.444 2.615 1.140 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.795 2.638 3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.207 0.345 2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.583 0.330 3.735 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.224 0.627 4.274 1.00 0.00 H new ATOM 591 N TYR A 42 -5.498 1.778 0.773 1.00 0.00 N ATOM 592 CA TYR A 42 -4.309 1.263 0.105 1.00 0.00 C ATOM 593 C TYR A 42 -3.055 1.982 0.593 1.00 0.00 C ATOM 594 O TYR A 42 -1.970 1.808 0.039 1.00 0.00 O ATOM 595 CB TYR A 42 -4.443 1.418 -1.411 1.00 0.00 C ATOM 596 CG TYR A 42 -3.194 1.032 -2.171 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.548 -0.172 -1.921 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.659 1.873 -3.139 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.407 -0.528 -2.612 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.519 1.525 -3.837 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.896 0.323 -3.570 1.00 0.00 C ATOM 602 OH TYR A 42 0.241 -0.027 -4.262 1.00 0.00 O ATOM 0 H TYR A 42 -6.082 2.378 0.191 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.216 0.205 0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.274 0.804 -1.759 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.693 2.454 -1.641 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.945 -0.842 -1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.143 2.815 -3.349 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.917 -1.468 -2.404 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.118 2.190 -4.587 1.00 0.00 H new ATOM 0 HH TYR A 42 0.274 -1.001 -4.365 1.00 0.00 H new ATOM 612 N VAL A 43 -3.213 2.793 1.634 1.00 0.00 N ATOM 613 CA VAL A 43 -2.095 3.539 2.199 1.00 0.00 C ATOM 614 C VAL A 43 -1.234 2.649 3.089 1.00 0.00 C ATOM 615 O VAL A 43 -1.632 1.540 3.447 1.00 0.00 O ATOM 616 CB VAL A 43 -2.584 4.747 3.020 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.345 5.721 2.134 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.447 4.286 4.185 1.00 0.00 C ATOM 0 H VAL A 43 -4.105 2.950 2.103 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.497 3.897 1.361 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.715 5.265 3.425 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.683 6.568 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.691 6.076 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.208 5.218 1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.783 5.153 4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.312 3.743 3.804 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.864 3.631 4.833 1.00 0.00 H new ATOM 628 N CYS A 44 -0.052 3.142 3.443 1.00 0.00 N ATOM 629 CA CYS A 44 0.867 2.392 4.291 1.00 0.00 C ATOM 630 C CYS A 44 0.223 2.067 5.636 1.00 0.00 C ATOM 631 O CYS A 44 -0.627 2.811 6.127 1.00 0.00 O ATOM 632 CB CYS A 44 2.156 3.187 4.510 1.00 0.00 C ATOM 633 SG CYS A 44 3.383 2.340 5.556 1.00 0.00 S ATOM 0 H CYS A 44 0.292 4.058 3.156 1.00 0.00 H new ATOM 0 HA CYS A 44 1.106 1.456 3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.607 3.402 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.906 4.145 4.965 1.00 0.00 H new ATOM 0 HG CYS A 44 4.069 3.222 6.221 1.00 0.00 H new ATOM 638 N THR A 45 0.634 0.950 6.228 1.00 0.00 N ATOM 639 CA THR A 45 0.098 0.526 7.515 1.00 0.00 C ATOM 640 C THR A 45 0.825 1.210 8.667 1.00 0.00 C ATOM 641 O THR A 45 0.232 1.491 9.708 1.00 0.00 O ATOM 642 CB THR A 45 0.203 -1.001 7.691 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.536 -1.665 6.660 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.323 -1.426 9.054 1.00 0.00 C ATOM 0 H THR A 45 1.337 0.323 5.836 1.00 0.00 H new ATOM 0 HA THR A 45 -0.953 0.815 7.530 1.00 0.00 H new ATOM 0 HB THR A 45 1.254 -1.281 7.622 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.040 -1.798 5.879 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.239 -2.508 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.261 -0.942 9.837 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.369 -1.133 9.148 1.00 0.00 H new ATOM 652 N ASP A 46 2.113 1.475 8.473 1.00 0.00 N ATOM 653 CA ASP A 46 2.921 2.128 9.496 1.00 0.00 C ATOM 654 C ASP A 46 2.498 3.582 9.676 1.00 0.00 C ATOM 655 O ASP A 46 1.987 3.965 10.730 1.00 0.00 O ATOM 656 CB ASP A 46 4.404 2.058 9.126 1.00 0.00 C ATOM 657 CG ASP A 46 5.304 2.524 10.253 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.174 3.693 10.672 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.138 1.719 10.717 1.00 0.00 O ATOM 0 H ASP A 46 2.619 1.248 7.617 1.00 0.00 H new ATOM 0 HA ASP A 46 2.764 1.603 10.438 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.661 1.033 8.860 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.585 2.671 8.243 1.00 0.00 H new ATOM 664 N CYS A 47 2.714 4.389 8.643 1.00 0.00 N ATOM 665 CA CYS A 47 2.357 5.802 8.687 1.00 0.00 C ATOM 666 C CYS A 47 0.953 6.025 8.131 1.00 0.00 C ATOM 667 O CYS A 47 0.049 6.446 8.852 1.00 0.00 O ATOM 668 CB CYS A 47 3.369 6.630 7.894 1.00 0.00 C ATOM 669 SG CYS A 47 3.980 5.812 6.385 1.00 0.00 S ATOM 0 H CYS A 47 3.135 4.088 7.764 1.00 0.00 H new ATOM 0 HA CYS A 47 2.372 6.123 9.728 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.910 7.579 7.619 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.217 6.861 8.538 1.00 0.00 H new ATOM 0 HG CYS A 47 4.829 6.591 5.783 1.00 0.00 H new ATOM 674 N GLY A 48 0.779 5.740 6.844 1.00 0.00 N ATOM 675 CA GLY A 48 -0.516 5.916 6.214 1.00 0.00 C ATOM 676 C GLY A 48 -0.478 6.926 5.084 1.00 0.00 C ATOM 677 O GLY A 48 -1.247 7.888 5.074 1.00 0.00 O ATOM 0 H GLY A 48 1.512 5.390 6.227 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.863 4.957 5.829 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.240 6.239 6.962 1.00 0.00 H new ATOM 681 N THR A 49 0.420 6.710 4.128 1.00 0.00 N ATOM 682 CA THR A 49 0.558 7.610 2.990 1.00 0.00 C ATOM 683 C THR A 49 0.038 6.962 1.712 1.00 0.00 C ATOM 684 O THR A 49 0.091 5.743 1.557 1.00 0.00 O ATOM 685 CB THR A 49 2.025 8.030 2.780 1.00 0.00 C ATOM 686 OG1 THR A 49 2.101 9.064 1.792 1.00 0.00 O ATOM 687 CG2 THR A 49 2.871 6.843 2.346 1.00 0.00 C ATOM 0 H THR A 49 1.063 5.918 4.119 1.00 0.00 H new ATOM 0 HA THR A 49 -0.036 8.496 3.213 1.00 0.00 H new ATOM 0 HB THR A 49 2.413 8.404 3.728 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.036 9.327 1.665 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.903 7.164 2.204 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.834 6.070 3.113 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.483 6.443 1.409 1.00 0.00 H new ATOM 695 N ASN A 50 -0.462 7.787 0.797 1.00 0.00 N ATOM 696 CA ASN A 50 -0.991 7.294 -0.469 1.00 0.00 C ATOM 697 C ASN A 50 0.067 6.499 -1.228 1.00 0.00 C ATOM 698 O ASN A 50 1.085 7.047 -1.653 1.00 0.00 O ATOM 699 CB ASN A 50 -1.483 8.460 -1.329 1.00 0.00 C ATOM 700 CG ASN A 50 -2.604 8.055 -2.266 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.442 8.061 -3.486 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.751 7.700 -1.697 1.00 0.00 N ATOM 0 H ASN A 50 -0.512 8.800 0.909 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.830 6.633 -0.251 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.828 9.265 -0.681 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.651 8.854 -1.912 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.542 7.418 -2.276 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.841 7.710 -0.681 1.00 0.00 H new ATOM 709 N LEU A 51 -0.180 5.204 -1.395 1.00 0.00 N ATOM 710 CA LEU A 51 0.750 4.333 -2.103 1.00 0.00 C ATOM 711 C LEU A 51 0.308 4.123 -3.548 1.00 0.00 C ATOM 712 O LEU A 51 0.814 3.241 -4.242 1.00 0.00 O ATOM 713 CB LEU A 51 0.860 2.983 -1.390 1.00 0.00 C ATOM 714 CG LEU A 51 1.108 3.039 0.118 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.067 1.642 0.718 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.442 3.710 0.414 1.00 0.00 C ATOM 0 H LEU A 51 -1.017 4.735 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 51 1.728 4.815 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.060 2.426 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.669 2.416 -1.850 1.00 0.00 H new ATOM 0 HG LEU A 51 0.316 3.632 0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.246 1.702 1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.089 1.197 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.837 1.025 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.602 3.741 1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.246 3.144 -0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.434 4.726 0.019 1.00 0.00 H new ATOM 728 N LYS A 52 -0.638 4.941 -3.996 1.00 0.00 N ATOM 729 CA LYS A 52 -1.147 4.848 -5.359 1.00 0.00 C ATOM 730 C LYS A 52 -0.005 4.877 -6.369 1.00 0.00 C ATOM 731 O LYS A 52 0.168 3.941 -7.150 1.00 0.00 O ATOM 732 CB LYS A 52 -2.120 5.996 -5.641 1.00 0.00 C ATOM 733 CG LYS A 52 -3.110 5.695 -6.753 1.00 0.00 C ATOM 734 CD LYS A 52 -2.574 6.126 -8.108 1.00 0.00 C ATOM 735 CE LYS A 52 -3.410 5.558 -9.244 1.00 0.00 C ATOM 736 NZ LYS A 52 -2.738 5.723 -10.563 1.00 0.00 N ATOM 0 H LYS A 52 -1.068 5.676 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.674 3.899 -5.460 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.670 6.227 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.551 6.887 -5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.327 4.627 -6.769 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.051 6.208 -6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.567 7.214 -8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.541 5.795 -8.214 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.599 4.500 -9.062 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.380 6.056 -9.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.339 5.323 -11.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.581 6.734 -10.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.824 5.227 -10.551 1.00 0.00 H new ATOM 750 N GLN A 53 0.772 5.955 -6.348 1.00 0.00 N ATOM 751 CA GLN A 53 1.898 6.104 -7.262 1.00 0.00 C ATOM 752 C GLN A 53 3.188 5.601 -6.623 1.00 0.00 C ATOM 753 O GLN A 53 3.945 4.849 -7.237 1.00 0.00 O ATOM 754 CB GLN A 53 2.056 7.568 -7.676 1.00 0.00 C ATOM 755 CG GLN A 53 0.811 8.157 -8.318 1.00 0.00 C ATOM 756 CD GLN A 53 0.801 9.673 -8.290 1.00 0.00 C ATOM 757 OE1 GLN A 53 0.806 10.285 -7.221 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.788 10.287 -9.467 1.00 0.00 N ATOM 0 H GLN A 53 0.642 6.738 -5.708 1.00 0.00 H new ATOM 0 HA GLN A 53 1.696 5.503 -8.149 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.316 8.159 -6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.889 7.651 -8.374 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.744 7.816 -9.351 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.072 7.782 -7.800 1.00 0.00 H new ATOM 0 HE21 GLN A 53 0.784 9.740 -10.328 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.782 11.306 -9.511 1.00 0.00 H new ATOM 767 N LYS A 54 3.432 6.021 -5.387 1.00 0.00 N ATOM 768 CA LYS A 54 4.630 5.613 -4.662 1.00 0.00 C ATOM 769 C LYS A 54 4.886 4.119 -4.831 1.00 0.00 C ATOM 770 O LYS A 54 5.905 3.712 -5.387 1.00 0.00 O ATOM 771 CB LYS A 54 4.494 5.953 -3.177 1.00 0.00 C ATOM 772 CG LYS A 54 4.211 7.422 -2.912 1.00 0.00 C ATOM 773 CD LYS A 54 4.327 7.755 -1.434 1.00 0.00 C ATOM 774 CE LYS A 54 5.740 8.182 -1.069 1.00 0.00 C ATOM 775 NZ LYS A 54 5.980 9.620 -1.369 1.00 0.00 N ATOM 0 H LYS A 54 2.816 6.644 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 54 5.478 6.158 -5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.691 5.354 -2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.412 5.670 -2.663 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.910 8.036 -3.480 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.210 7.670 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.628 8.553 -1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.044 6.886 -0.841 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.912 7.999 -0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.457 7.572 -1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.954 9.872 -1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.841 9.791 -2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.313 10.204 -0.825 1.00 0.00 H new ATOM 789 N GLY A 55 3.952 3.305 -4.349 1.00 0.00 N ATOM 790 CA GLY A 55 4.094 1.864 -4.457 1.00 0.00 C ATOM 791 C GLY A 55 3.906 1.161 -3.128 1.00 0.00 C ATOM 792 O GLY A 55 4.130 1.748 -2.069 1.00 0.00 O ATOM 0 H GLY A 55 3.099 3.618 -3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.365 1.483 -5.172 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.082 1.628 -4.853 1.00 0.00 H new ATOM 796 N HIS A 56 3.490 -0.101 -3.182 1.00 0.00 N ATOM 797 CA HIS A 56 3.270 -0.885 -1.972 1.00 0.00 C ATOM 798 C HIS A 56 4.123 -2.150 -1.982 1.00 0.00 C ATOM 799 O HIS A 56 4.484 -2.659 -3.043 1.00 0.00 O ATOM 800 CB HIS A 56 1.792 -1.253 -1.839 1.00 0.00 C ATOM 801 CG HIS A 56 1.432 -2.540 -2.515 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.780 -2.596 -3.728 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.639 -3.824 -2.140 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.599 -3.859 -4.070 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.112 -4.625 -3.124 1.00 0.00 N ATOM 0 H HIS A 56 3.299 -0.602 -4.050 1.00 0.00 H new ATOM 0 HA HIS A 56 3.563 -0.277 -1.116 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.538 -1.324 -0.782 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.187 -0.450 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.127 -4.157 -1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.114 -4.206 -4.970 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.116 -5.645 -3.124 1.00 0.00 H new ATOM 814 N PHE A 57 4.441 -2.653 -0.794 1.00 0.00 N ATOM 815 CA PHE A 57 5.252 -3.858 -0.666 1.00 0.00 C ATOM 816 C PHE A 57 4.558 -4.890 0.219 1.00 0.00 C ATOM 817 O PHE A 57 3.547 -4.597 0.857 1.00 0.00 O ATOM 818 CB PHE A 57 6.626 -3.515 -0.086 1.00 0.00 C ATOM 819 CG PHE A 57 7.561 -2.898 -1.087 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.377 -1.593 -1.514 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.625 -3.624 -1.599 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.236 -1.024 -2.435 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.487 -3.060 -2.520 1.00 0.00 C ATOM 824 CZ PHE A 57 9.293 -1.758 -2.938 1.00 0.00 C ATOM 0 H PHE A 57 4.149 -2.245 0.094 1.00 0.00 H new ATOM 0 HA PHE A 57 5.381 -4.285 -1.660 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.497 -2.828 0.751 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.080 -4.422 0.313 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.553 -1.014 -1.123 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.782 -4.642 -1.274 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.081 -0.006 -2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.311 -3.637 -2.913 1.00 0.00 H new ATOM 0 HZ PHE A 57 9.966 -1.314 -3.657 1.00 0.00 H new ATOM 834 N PHE A 58 5.108 -6.099 0.250 1.00 0.00 N ATOM 835 CA PHE A 58 4.542 -7.176 1.055 1.00 0.00 C ATOM 836 C PHE A 58 5.475 -7.543 2.205 1.00 0.00 C ATOM 837 O PHE A 58 6.595 -8.005 1.988 1.00 0.00 O ATOM 838 CB PHE A 58 4.278 -8.406 0.184 1.00 0.00 C ATOM 839 CG PHE A 58 3.008 -8.315 -0.613 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.823 -7.925 -0.010 1.00 0.00 C ATOM 841 CD2 PHE A 58 3.000 -8.620 -1.964 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.653 -7.840 -0.741 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.833 -8.537 -2.700 1.00 0.00 C ATOM 844 CZ PHE A 58 0.658 -8.147 -2.088 1.00 0.00 C ATOM 0 H PHE A 58 5.945 -6.358 -0.273 1.00 0.00 H new ATOM 0 HA PHE A 58 3.598 -6.827 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.117 -8.545 -0.498 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.235 -9.290 0.821 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.813 -7.685 1.043 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.916 -8.926 -2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.264 -7.534 -0.260 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.840 -8.777 -3.753 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.255 -8.082 -2.661 1.00 0.00 H new ATOM 854 N VAL A 59 5.004 -7.334 3.431 1.00 0.00 N ATOM 855 CA VAL A 59 5.794 -7.643 4.616 1.00 0.00 C ATOM 856 C VAL A 59 4.911 -8.163 5.745 1.00 0.00 C ATOM 857 O VAL A 59 4.070 -7.435 6.273 1.00 0.00 O ATOM 858 CB VAL A 59 6.569 -6.408 5.112 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.412 -6.759 6.328 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.436 -5.840 3.998 1.00 0.00 C ATOM 0 H VAL A 59 4.079 -6.952 3.629 1.00 0.00 H new ATOM 0 HA VAL A 59 6.505 -8.417 4.329 1.00 0.00 H new ATOM 0 HB VAL A 59 5.850 -5.644 5.407 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.952 -5.874 6.664 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.764 -7.115 7.129 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.125 -7.540 6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.976 -4.968 4.366 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.149 -6.597 3.670 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.805 -5.548 3.159 1.00 0.00 H new ATOM 870 N GLU A 60 5.109 -9.425 6.111 1.00 0.00 N ATOM 871 CA GLU A 60 4.330 -10.042 7.178 1.00 0.00 C ATOM 872 C GLU A 60 2.838 -9.992 6.861 1.00 0.00 C ATOM 873 O GLU A 60 2.014 -9.740 7.740 1.00 0.00 O ATOM 874 CB GLU A 60 4.603 -9.341 8.510 1.00 0.00 C ATOM 875 CG GLU A 60 6.041 -9.470 8.982 1.00 0.00 C ATOM 876 CD GLU A 60 6.175 -9.342 10.487 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.394 -8.575 11.089 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.060 -10.008 11.064 1.00 0.00 O ATOM 0 H GLU A 60 5.802 -10.040 5.685 1.00 0.00 H new ATOM 0 HA GLU A 60 4.633 -11.086 7.257 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.355 -8.284 8.412 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.941 -9.755 9.271 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.438 -10.435 8.666 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.648 -8.703 8.500 1.00 0.00 H new ATOM 885 N ASP A 61 2.499 -10.232 5.599 1.00 0.00 N ATOM 886 CA ASP A 61 1.107 -10.215 5.164 1.00 0.00 C ATOM 887 C ASP A 61 0.507 -8.821 5.317 1.00 0.00 C ATOM 888 O ASP A 61 -0.685 -8.674 5.581 1.00 0.00 O ATOM 889 CB ASP A 61 0.288 -11.227 5.967 1.00 0.00 C ATOM 890 CG ASP A 61 -0.985 -11.638 5.253 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.650 -10.757 4.670 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.315 -12.842 5.276 1.00 0.00 O ATOM 0 H ASP A 61 3.169 -10.441 4.859 1.00 0.00 H new ATOM 0 HA ASP A 61 1.078 -10.490 4.110 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.896 -12.111 6.159 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.035 -10.798 6.937 1.00 0.00 H new ATOM 897 N GLN A 62 1.343 -7.801 5.149 1.00 0.00 N ATOM 898 CA GLN A 62 0.895 -6.419 5.270 1.00 0.00 C ATOM 899 C GLN A 62 1.412 -5.576 4.108 1.00 0.00 C ATOM 900 O GLN A 62 2.161 -6.062 3.261 1.00 0.00 O ATOM 901 CB GLN A 62 1.365 -5.822 6.597 1.00 0.00 C ATOM 902 CG GLN A 62 0.580 -6.320 7.800 1.00 0.00 C ATOM 903 CD GLN A 62 1.016 -5.663 9.095 1.00 0.00 C ATOM 904 OE1 GLN A 62 0.636 -4.529 9.388 1.00 0.00 O ATOM 905 NE2 GLN A 62 1.819 -6.374 9.878 1.00 0.00 N ATOM 0 H GLN A 62 2.333 -7.906 4.929 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.195 -6.413 5.243 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.420 -6.058 6.739 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.285 -4.736 6.546 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.481 -6.130 7.640 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.701 -7.400 7.886 1.00 0.00 H new ATOM 0 HE21 GLN A 62 2.109 -7.310 9.595 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.146 -5.984 10.762 1.00 0.00 H new ATOM 914 N ILE A 63 1.007 -4.310 4.076 1.00 0.00 N ATOM 915 CA ILE A 63 1.430 -3.400 3.020 1.00 0.00 C ATOM 916 C ILE A 63 2.076 -2.147 3.600 1.00 0.00 C ATOM 917 O ILE A 63 1.569 -1.559 4.556 1.00 0.00 O ATOM 918 CB ILE A 63 0.246 -2.986 2.126 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.887 -2.410 2.977 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.247 -4.176 1.315 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.831 -1.517 2.202 1.00 0.00 C ATOM 0 H ILE A 63 0.387 -3.892 4.770 1.00 0.00 H new ATOM 0 HA ILE A 63 2.161 -3.937 2.416 1.00 0.00 H new ATOM 0 HB ILE A 63 0.585 -2.214 1.435 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.454 -3.231 3.416 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.458 -1.842 3.802 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.084 -3.868 0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.561 -4.547 0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.572 -4.967 1.991 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.609 -1.144 2.868 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.277 -0.676 1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.289 -2.086 1.393 1.00 0.00 H new ATOM 933 N TYR A 64 3.198 -1.742 3.015 1.00 0.00 N ATOM 934 CA TYR A 64 3.915 -0.558 3.474 1.00 0.00 C ATOM 935 C TYR A 64 4.496 0.218 2.295 1.00 0.00 C ATOM 936 O TYR A 64 4.397 -0.210 1.145 1.00 0.00 O ATOM 937 CB TYR A 64 5.033 -0.955 4.439 1.00 0.00 C ATOM 938 CG TYR A 64 4.554 -1.777 5.614 1.00 0.00 C ATOM 939 CD1 TYR A 64 4.093 -1.164 6.773 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.565 -3.165 5.567 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.655 -1.911 7.850 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.128 -3.920 6.638 1.00 0.00 C ATOM 943 CZ TYR A 64 3.674 -3.288 7.778 1.00 0.00 C ATOM 944 OH TYR A 64 3.239 -4.036 8.848 1.00 0.00 O ATOM 0 H TYR A 64 3.631 -2.216 2.222 1.00 0.00 H new ATOM 0 HA TYR A 64 3.206 0.086 3.995 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.788 -1.521 3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.518 -0.053 4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.077 -0.086 6.833 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.922 -3.663 4.677 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.300 -1.419 8.743 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.141 -4.999 6.584 1.00 0.00 H new ATOM 0 HH TYR A 64 2.446 -3.615 9.240 1.00 0.00 H new ATOM 954 N CYS A 65 5.105 1.361 2.591 1.00 0.00 N ATOM 955 CA CYS A 65 5.703 2.199 1.559 1.00 0.00 C ATOM 956 C CYS A 65 7.193 1.901 1.413 1.00 0.00 C ATOM 957 O CYS A 65 7.889 1.670 2.400 1.00 0.00 O ATOM 958 CB CYS A 65 5.499 3.678 1.890 1.00 0.00 C ATOM 959 SG CYS A 65 5.810 4.099 3.635 1.00 0.00 S ATOM 0 H CYS A 65 5.197 1.728 3.538 1.00 0.00 H new ATOM 0 HA CYS A 65 5.210 1.974 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.159 4.275 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.477 3.958 1.636 1.00 0.00 H new ATOM 0 HG CYS A 65 4.949 3.484 4.390 1.00 0.00 H new ATOM 964 N GLU A 66 7.673 1.908 0.173 1.00 0.00 N ATOM 965 CA GLU A 66 9.080 1.638 -0.102 1.00 0.00 C ATOM 966 C GLU A 66 9.963 2.145 1.034 1.00 0.00 C ATOM 967 O GLU A 66 10.934 1.494 1.419 1.00 0.00 O ATOM 968 CB GLU A 66 9.499 2.291 -1.420 1.00 0.00 C ATOM 969 CG GLU A 66 10.980 2.144 -1.728 1.00 0.00 C ATOM 970 CD GLU A 66 11.360 2.748 -3.066 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.031 3.930 -3.298 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.986 2.039 -3.881 1.00 0.00 O ATOM 0 H GLU A 66 7.109 2.097 -0.656 1.00 0.00 H new ATOM 0 HA GLU A 66 9.208 0.559 -0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.922 1.851 -2.233 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.247 3.351 -1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.561 2.623 -0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.245 1.087 -1.722 1.00 0.00 H new ATOM 979 N LYS A 67 9.620 3.313 1.566 1.00 0.00 N ATOM 980 CA LYS A 67 10.380 3.910 2.658 1.00 0.00 C ATOM 981 C LYS A 67 10.484 2.948 3.838 1.00 0.00 C ATOM 982 O LYS A 67 11.581 2.583 4.259 1.00 0.00 O ATOM 983 CB LYS A 67 9.725 5.217 3.108 1.00 0.00 C ATOM 984 CG LYS A 67 10.481 5.926 4.219 1.00 0.00 C ATOM 985 CD LYS A 67 9.941 5.550 5.588 1.00 0.00 C ATOM 986 CE LYS A 67 10.606 6.359 6.691 1.00 0.00 C ATOM 987 NZ LYS A 67 10.036 7.731 6.793 1.00 0.00 N ATOM 0 H LYS A 67 8.820 3.866 1.258 1.00 0.00 H new ATOM 0 HA LYS A 67 11.386 4.122 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.643 5.886 2.251 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.710 5.007 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.539 5.670 4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 67 10.406 7.005 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.864 5.715 5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.105 4.487 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.484 5.843 7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.677 6.424 6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 10.516 8.250 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.175 8.232 5.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 9.019 7.670 7.002 1.00 0.00 H new ATOM 1001 N HIS A 68 9.334 2.541 4.366 1.00 0.00 N ATOM 1002 CA HIS A 68 9.295 1.620 5.497 1.00 0.00 C ATOM 1003 C HIS A 68 9.656 0.205 5.056 1.00 0.00 C ATOM 1004 O HIS A 68 10.490 -0.455 5.675 1.00 0.00 O ATOM 1005 CB HIS A 68 7.910 1.629 6.142 1.00 0.00 C ATOM 1006 CG HIS A 68 7.714 2.741 7.126 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.523 3.421 7.267 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.567 3.290 8.023 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.652 4.341 8.206 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.883 4.282 8.681 1.00 0.00 N ATOM 0 H HIS A 68 8.417 2.834 4.029 1.00 0.00 H new ATOM 0 HA HIS A 68 10.030 1.952 6.231 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.155 1.710 5.360 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.747 0.676 6.646 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.594 3.001 8.190 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.882 5.025 8.530 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.264 4.877 9.417 1.00 0.00 H new ATOM 1018 N ALA A 69 9.020 -0.256 3.983 1.00 0.00 N ATOM 1019 CA ALA A 69 9.274 -1.592 3.460 1.00 0.00 C ATOM 1020 C ALA A 69 10.764 -1.916 3.481 1.00 0.00 C ATOM 1021 O ALA A 69 11.195 -2.861 4.143 1.00 0.00 O ATOM 1022 CB ALA A 69 8.725 -1.719 2.047 1.00 0.00 C ATOM 0 H ALA A 69 8.325 0.277 3.460 1.00 0.00 H new ATOM 0 HA ALA A 69 8.764 -2.309 4.103 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.922 -2.722 1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.650 -1.539 2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.209 -0.986 1.401 1.00 0.00 H new ATOM 1028 N ARG A 70 11.547 -1.126 2.753 1.00 0.00 N ATOM 1029 CA ARG A 70 12.989 -1.331 2.688 1.00 0.00 C ATOM 1030 C ARG A 70 13.586 -1.452 4.087 1.00 0.00 C ATOM 1031 O ARG A 70 14.632 -2.071 4.274 1.00 0.00 O ATOM 1032 CB ARG A 70 13.656 -0.177 1.936 1.00 0.00 C ATOM 1033 CG ARG A 70 14.013 1.003 2.825 1.00 0.00 C ATOM 1034 CD ARG A 70 14.904 1.998 2.098 1.00 0.00 C ATOM 1035 NE ARG A 70 15.590 2.897 3.023 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.907 3.063 3.045 1.00 0.00 C ATOM 1037 NH1 ARG A 70 17.678 2.396 2.197 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.457 3.900 3.917 1.00 0.00 N ATOM 0 H ARG A 70 11.207 -0.339 2.200 1.00 0.00 H new ATOM 0 HA ARG A 70 13.174 -2.262 2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 70 14.561 -0.544 1.453 1.00 0.00 H new ATOM 0 HB3 ARG A 70 12.988 0.164 1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.101 1.502 3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 70 14.521 0.645 3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 70 15.641 1.458 1.504 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.302 2.583 1.403 1.00 0.00 H new ATOM 0 HE ARG A 70 15.026 3.426 3.688 1.00 0.00 H new ATOM 0 HH11 ARG A 70 17.260 1.753 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 70 18.689 2.526 2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 70 16.868 4.416 4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.469 4.027 3.933 1.00 0.00 H new ATOM 1052 N GLU A 71 12.911 -0.856 5.066 1.00 0.00 N ATOM 1053 CA GLU A 71 13.376 -0.896 6.447 1.00 0.00 C ATOM 1054 C GLU A 71 12.858 -2.142 7.159 1.00 0.00 C ATOM 1055 O GLU A 71 13.428 -2.582 8.158 1.00 0.00 O ATOM 1056 CB GLU A 71 12.924 0.358 7.198 1.00 0.00 C ATOM 1057 CG GLU A 71 13.492 1.647 6.627 1.00 0.00 C ATOM 1058 CD GLU A 71 13.144 2.861 7.466 1.00 0.00 C ATOM 1059 OE1 GLU A 71 13.519 2.885 8.657 1.00 0.00 O ATOM 1060 OE2 GLU A 71 12.496 3.785 6.933 1.00 0.00 O ATOM 0 H GLU A 71 12.042 -0.341 4.928 1.00 0.00 H new ATOM 0 HA GLU A 71 14.465 -0.931 6.435 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.835 0.410 7.179 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.220 0.272 8.243 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.576 1.560 6.553 1.00 0.00 H new ATOM 0 HG3 GLU A 71 13.114 1.789 5.615 1.00 0.00 H new ATOM 1067 N ARG A 72 11.773 -2.706 6.639 1.00 0.00 N ATOM 1068 CA ARG A 72 11.176 -3.900 7.225 1.00 0.00 C ATOM 1069 C ARG A 72 11.813 -5.163 6.653 1.00 0.00 C ATOM 1070 O ARG A 72 11.969 -6.164 7.353 1.00 0.00 O ATOM 1071 CB ARG A 72 9.667 -3.918 6.972 1.00 0.00 C ATOM 1072 CG ARG A 72 8.897 -2.911 7.810 1.00 0.00 C ATOM 1073 CD ARG A 72 7.448 -2.805 7.362 1.00 0.00 C ATOM 1074 NE ARG A 72 6.581 -3.730 8.087 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.380 -3.674 9.399 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.981 -2.742 10.125 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.577 -4.552 9.986 1.00 0.00 N ATOM 0 H ARG A 72 11.289 -2.355 5.813 1.00 0.00 H new ATOM 0 HA ARG A 72 11.358 -3.877 8.300 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.482 -3.717 5.917 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.284 -4.918 7.178 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.934 -3.205 8.859 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.374 -1.934 7.736 1.00 0.00 H new ATOM 0 HD2 ARG A 72 7.096 -1.785 7.513 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.383 -3.010 6.293 1.00 0.00 H new ATOM 0 HE ARG A 72 6.104 -4.459 7.557 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.599 -2.066 9.676 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.825 -2.701 11.132 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.114 -5.271 9.430 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.423 -4.508 10.993 1.00 0.00 H new ATOM 1091 N VAL A 73 12.180 -5.109 5.377 1.00 0.00 N ATOM 1092 CA VAL A 73 12.801 -6.248 4.711 1.00 0.00 C ATOM 1093 C VAL A 73 14.092 -6.657 5.411 1.00 0.00 C ATOM 1094 O VAL A 73 14.308 -7.833 5.701 1.00 0.00 O ATOM 1095 CB VAL A 73 13.108 -5.936 3.234 1.00 0.00 C ATOM 1096 CG1 VAL A 73 11.821 -5.865 2.425 1.00 0.00 C ATOM 1097 CG2 VAL A 73 13.894 -4.639 3.116 1.00 0.00 C ATOM 0 H VAL A 73 12.058 -4.289 4.783 1.00 0.00 H new ATOM 0 HA VAL A 73 12.088 -7.071 4.760 1.00 0.00 H new ATOM 0 HB VAL A 73 13.719 -6.742 2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 73 12.057 -5.644 1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 73 11.301 -6.821 2.484 1.00 0.00 H new ATOM 0 HG13 VAL A 73 11.182 -5.079 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 73 14.102 -4.434 2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 73 13.310 -3.820 3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 73 14.834 -4.732 3.661 1.00 0.00 H new