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 157:sc= 0.305 USER MOD Set 1.2: A 47 CYS SG : rot -72:sc= 0.861 USER MOD Set 1.3: A 65 CYS SG : rot -130:sc= 0.365 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -4! C(o=-2.5!,f=-3.7!) USER MOD Set 2.1: A 42 TYR OH : rot 0:sc= 0.00667 USER MOD Set 2.2: A 56 HIS : no HD1:sc= -4.14! C(o=-4.1!,f=-4.6!) USER MOD Set 3.1: A 18 CYS SG : rot 155:sc= 0.641 USER MOD Set 3.2: A 21 CYS SG : rot -30:sc= 0.0251 USER MOD Set 3.3: A 23 THR OG1 : rot -73:sc= -0.187 USER MOD Set 3.4: A 38 HIS : no HE2:sc= -5.32! C(o=-6.1!,f=-8.6!) USER MOD Set 3.5: A 41 CYS SG : rot -160:sc= -1.26 USER MOD Single : A 17 MET CE :methyl -163:sc= 0 (180deg=-0.469) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -7.66! C(o=-7.7!,f=-7.6!) USER MOD Single : A 45 THR OG1 : rot 102:sc= 0.443 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 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.49 X(o=-0.49,f=-0.7) USER MOD Single : A 64 TYR OH : rot 30:sc= -0.0934 USER MOD Single : A 67 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.081) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.265 -7.441 -3.415 1.00 0.00 N ATOM 186 CA PRO A 16 -13.946 -7.621 -2.801 1.00 0.00 C ATOM 187 C PRO A 16 -13.805 -6.850 -1.493 1.00 0.00 C ATOM 188 O PRO A 16 -13.413 -5.684 -1.489 1.00 0.00 O ATOM 189 CB PRO A 16 -12.985 -7.067 -3.856 1.00 0.00 C ATOM 190 CG PRO A 16 -13.799 -6.092 -4.635 1.00 0.00 C ATOM 191 CD PRO A 16 -15.199 -6.640 -4.649 1.00 0.00 C ATOM 0 HA PRO A 16 -13.757 -8.662 -2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.125 -6.584 -3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.599 -7.861 -4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.771 -5.104 -4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.413 -5.982 -5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.942 -5.843 -4.651 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.383 -7.249 -5.534 1.00 0.00 H new ATOM 199 N MET A 17 -14.126 -7.509 -0.385 1.00 0.00 N ATOM 200 CA MET A 17 -14.034 -6.885 0.929 1.00 0.00 C ATOM 201 C MET A 17 -12.606 -6.429 1.215 1.00 0.00 C ATOM 202 O MET A 17 -11.655 -7.192 1.047 1.00 0.00 O ATOM 203 CB MET A 17 -14.497 -7.859 2.014 1.00 0.00 C ATOM 204 CG MET A 17 -13.492 -8.959 2.313 1.00 0.00 C ATOM 205 SD MET A 17 -14.277 -10.491 2.850 1.00 0.00 S ATOM 206 CE MET A 17 -15.420 -9.871 4.083 1.00 0.00 C ATOM 0 H MET A 17 -14.452 -8.475 -0.371 1.00 0.00 H new ATOM 0 HA MET A 17 -14.685 -6.011 0.935 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.697 -7.302 2.929 1.00 0.00 H new ATOM 0 HB3 MET A 17 -15.439 -8.313 1.705 1.00 0.00 H new ATOM 0 HG2 MET A 17 -12.897 -9.154 1.421 1.00 0.00 H new ATOM 0 HG3 MET A 17 -12.805 -8.617 3.087 1.00 0.00 H new ATOM 0 HE1 MET A 17 -15.757 -10.694 4.713 1.00 0.00 H new ATOM 0 HE2 MET A 17 -14.920 -9.123 4.699 1.00 0.00 H new ATOM 0 HE3 MET A 17 -16.279 -9.418 3.588 1.00 0.00 H new ATOM 216 N CYS A 18 -12.464 -5.181 1.647 1.00 0.00 N ATOM 217 CA CYS A 18 -11.153 -4.623 1.956 1.00 0.00 C ATOM 218 C CYS A 18 -10.410 -5.501 2.959 1.00 0.00 C ATOM 219 O CYS A 18 -11.022 -6.282 3.687 1.00 0.00 O ATOM 220 CB CYS A 18 -11.297 -3.204 2.511 1.00 0.00 C ATOM 221 SG CYS A 18 -9.722 -2.438 3.011 1.00 0.00 S ATOM 0 H CYS A 18 -13.241 -4.536 1.791 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.574 -4.588 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.770 -2.576 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.966 -3.228 3.371 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.832 -1.144 2.954 1.00 0.00 H new ATOM 226 N ASP A 19 -9.089 -5.365 2.991 1.00 0.00 N ATOM 227 CA ASP A 19 -8.262 -6.144 3.905 1.00 0.00 C ATOM 228 C ASP A 19 -7.916 -5.333 5.150 1.00 0.00 C ATOM 229 O ASP A 19 -7.943 -5.848 6.268 1.00 0.00 O ATOM 230 CB ASP A 19 -6.981 -6.600 3.205 1.00 0.00 C ATOM 231 CG ASP A 19 -5.977 -7.201 4.170 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.404 -7.717 5.224 1.00 0.00 O ATOM 233 OD2 ASP A 19 -4.766 -7.155 3.871 1.00 0.00 O ATOM 0 H ASP A 19 -8.568 -4.722 2.394 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.831 -7.022 4.212 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.230 -7.335 2.440 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.527 -5.751 2.695 1.00 0.00 H new ATOM 238 N LYS A 20 -7.589 -4.061 4.949 1.00 0.00 N ATOM 239 CA LYS A 20 -7.237 -3.177 6.054 1.00 0.00 C ATOM 240 C LYS A 20 -8.334 -3.168 7.114 1.00 0.00 C ATOM 241 O LYS A 20 -8.094 -3.509 8.272 1.00 0.00 O ATOM 242 CB LYS A 20 -6.997 -1.756 5.540 1.00 0.00 C ATOM 243 CG LYS A 20 -6.330 -0.846 6.557 1.00 0.00 C ATOM 244 CD LYS A 20 -5.437 0.183 5.884 1.00 0.00 C ATOM 245 CE LYS A 20 -4.984 1.254 6.864 1.00 0.00 C ATOM 246 NZ LYS A 20 -6.020 2.307 7.054 1.00 0.00 N ATOM 0 H LYS A 20 -7.560 -3.619 4.030 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.320 -3.552 6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.377 -1.802 4.645 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.951 -1.319 5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.093 -0.337 7.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.739 -1.445 7.250 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.565 -0.314 5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.975 0.648 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.754 0.793 7.825 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.063 1.712 6.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.673 3.018 7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.221 2.765 6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.891 1.875 7.424 1.00 0.00 H new ATOM 260 N CYS A 21 -9.538 -2.776 6.710 1.00 0.00 N ATOM 261 CA CYS A 21 -10.672 -2.724 7.624 1.00 0.00 C ATOM 262 C CYS A 21 -11.427 -4.050 7.631 1.00 0.00 C ATOM 263 O CYS A 21 -11.594 -4.676 8.677 1.00 0.00 O ATOM 264 CB CYS A 21 -11.618 -1.588 7.231 1.00 0.00 C ATOM 265 SG CYS A 21 -11.878 -1.424 5.435 1.00 0.00 S ATOM 0 H CYS A 21 -9.753 -2.490 5.755 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.289 -2.539 8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.582 -1.749 7.714 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.221 -0.649 7.617 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.811 -1.817 4.804 1.00 0.00 H new ATOM 270 N GLY A 22 -11.881 -4.472 6.455 1.00 0.00 N ATOM 271 CA GLY A 22 -12.613 -5.721 6.347 1.00 0.00 C ATOM 272 C GLY A 22 -14.090 -5.507 6.082 1.00 0.00 C ATOM 273 O GLY A 22 -14.940 -5.979 6.838 1.00 0.00 O ATOM 0 H GLY A 22 -11.755 -3.972 5.575 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.186 -6.320 5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.491 -6.291 7.268 1.00 0.00 H new ATOM 277 N THR A 23 -14.398 -4.790 5.005 1.00 0.00 N ATOM 278 CA THR A 23 -15.782 -4.512 4.644 1.00 0.00 C ATOM 279 C THR A 23 -15.980 -4.578 3.134 1.00 0.00 C ATOM 280 O THR A 23 -15.116 -4.158 2.366 1.00 0.00 O ATOM 281 CB THR A 23 -16.227 -3.126 5.148 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.414 -2.106 4.557 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.128 -3.045 6.664 1.00 0.00 C ATOM 0 H THR A 23 -13.708 -4.392 4.368 1.00 0.00 H new ATOM 0 HA THR A 23 -16.393 -5.278 5.122 1.00 0.00 H new ATOM 0 HB THR A 23 -17.267 -2.975 4.859 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.520 -2.127 4.958 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.447 -2.057 6.997 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.770 -3.804 7.112 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.096 -3.215 6.971 1.00 0.00 H new ATOM 291 N GLY A 24 -17.125 -5.108 2.714 1.00 0.00 N ATOM 292 CA GLY A 24 -17.415 -5.218 1.296 1.00 0.00 C ATOM 293 C GLY A 24 -17.182 -3.918 0.553 1.00 0.00 C ATOM 294 O GLY A 24 -17.807 -2.901 0.856 1.00 0.00 O ATOM 0 H GLY A 24 -17.856 -5.463 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.791 -5.998 0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.452 -5.528 1.163 1.00 0.00 H new ATOM 298 N ILE A 25 -16.277 -3.948 -0.420 1.00 0.00 N ATOM 299 CA ILE A 25 -15.963 -2.763 -1.207 1.00 0.00 C ATOM 300 C ILE A 25 -17.005 -2.533 -2.296 1.00 0.00 C ATOM 301 O ILE A 25 -17.653 -3.472 -2.759 1.00 0.00 O ATOM 302 CB ILE A 25 -14.571 -2.873 -1.858 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.501 -3.103 -0.790 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.263 -1.619 -2.663 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.130 -3.393 -1.361 1.00 0.00 C ATOM 0 H ILE A 25 -15.749 -4.780 -0.682 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.968 -1.917 -0.520 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.569 -3.726 -2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.441 -2.222 -0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.805 -3.936 -0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.276 -1.711 -3.117 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.012 -1.496 -3.445 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.280 -0.751 -2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.422 -3.546 -0.547 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.175 -4.292 -1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.805 -2.551 -1.972 1.00 0.00 H new ATOM 317 N VAL A 26 -17.160 -1.277 -2.703 1.00 0.00 N ATOM 318 CA VAL A 26 -18.122 -0.924 -3.741 1.00 0.00 C ATOM 319 C VAL A 26 -17.628 0.257 -4.568 1.00 0.00 C ATOM 320 O VAL A 26 -17.214 1.280 -4.024 1.00 0.00 O ATOM 321 CB VAL A 26 -19.496 -0.575 -3.138 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.355 0.506 -2.077 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.461 -0.140 -4.230 1.00 0.00 C ATOM 0 H VAL A 26 -16.632 -0.488 -2.330 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.228 -1.797 -4.385 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.902 -1.467 -2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.336 0.739 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.700 0.152 -1.281 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -18.928 1.403 -2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.427 0.103 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.064 0.739 -4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.585 -0.949 -4.949 1.00 0.00 H new ATOM 333 N GLY A 27 -17.675 0.109 -5.889 1.00 0.00 N ATOM 334 CA GLY A 27 -17.230 1.172 -6.771 1.00 0.00 C ATOM 335 C GLY A 27 -15.731 1.146 -6.999 1.00 0.00 C ATOM 336 O GLY A 27 -15.144 0.082 -7.194 1.00 0.00 O ATOM 0 H GLY A 27 -18.013 -0.728 -6.364 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.742 1.083 -7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.513 2.135 -6.346 1.00 0.00 H new ATOM 340 N VAL A 28 -15.111 2.322 -6.977 1.00 0.00 N ATOM 341 CA VAL A 28 -13.672 2.431 -7.183 1.00 0.00 C ATOM 342 C VAL A 28 -12.902 1.803 -6.027 1.00 0.00 C ATOM 343 O VAL A 28 -13.270 1.962 -4.863 1.00 0.00 O ATOM 344 CB VAL A 28 -13.236 3.900 -7.338 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.687 4.720 -6.139 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.729 3.992 -7.521 1.00 0.00 C ATOM 0 H VAL A 28 -15.583 3.212 -6.819 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.443 1.893 -8.103 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.712 4.310 -8.228 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.370 5.755 -6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.773 4.680 -6.059 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.241 4.313 -5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.439 5.037 -7.629 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.230 3.565 -6.651 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.437 3.440 -8.414 1.00 0.00 H new ATOM 356 N PHE A 29 -11.830 1.089 -6.355 1.00 0.00 N ATOM 357 CA PHE A 29 -11.007 0.436 -5.344 1.00 0.00 C ATOM 358 C PHE A 29 -9.665 0.007 -5.929 1.00 0.00 C ATOM 359 O PHE A 29 -9.455 0.067 -7.140 1.00 0.00 O ATOM 360 CB PHE A 29 -11.737 -0.780 -4.769 1.00 0.00 C ATOM 361 CG PHE A 29 -12.109 -1.802 -5.806 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.143 -2.624 -6.364 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.423 -1.939 -6.222 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.482 -3.566 -7.318 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.768 -2.879 -7.175 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.796 -3.692 -7.724 1.00 0.00 C ATOM 0 H PHE A 29 -11.511 0.948 -7.314 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.822 1.153 -4.544 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.104 -1.251 -4.017 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.641 -0.444 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.114 -2.528 -6.050 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.187 -1.304 -5.797 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.721 -4.202 -7.745 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.796 -2.977 -7.490 1.00 0.00 H new ATOM 0 HZ PHE A 29 -13.063 -4.426 -8.470 1.00 0.00 H new ATOM 376 N VAL A 30 -8.758 -0.426 -5.059 1.00 0.00 N ATOM 377 CA VAL A 30 -7.435 -0.865 -5.487 1.00 0.00 C ATOM 378 C VAL A 30 -7.294 -2.378 -5.370 1.00 0.00 C ATOM 379 O VAL A 30 -7.104 -2.913 -4.277 1.00 0.00 O ATOM 380 CB VAL A 30 -6.324 -0.191 -4.660 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.954 -0.547 -5.216 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.522 1.317 -4.632 1.00 0.00 C ATOM 0 H VAL A 30 -8.915 -0.482 -4.053 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.327 -0.572 -6.531 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.381 -0.561 -3.636 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.182 -0.062 -4.619 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.816 -1.628 -5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.881 -0.207 -6.249 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.728 1.777 -4.043 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.492 1.707 -5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.488 1.549 -4.183 1.00 0.00 H new ATOM 392 N LYS A 31 -7.388 -3.066 -6.503 1.00 0.00 N ATOM 393 CA LYS A 31 -7.269 -4.519 -6.529 1.00 0.00 C ATOM 394 C LYS A 31 -5.810 -4.947 -6.412 1.00 0.00 C ATOM 395 O LYS A 31 -4.966 -4.539 -7.211 1.00 0.00 O ATOM 396 CB LYS A 31 -7.873 -5.077 -7.820 1.00 0.00 C ATOM 397 CG LYS A 31 -8.196 -6.559 -7.749 1.00 0.00 C ATOM 398 CD LYS A 31 -7.027 -7.408 -8.222 1.00 0.00 C ATOM 399 CE LYS A 31 -7.212 -8.870 -7.847 1.00 0.00 C ATOM 400 NZ LYS A 31 -8.040 -9.599 -8.848 1.00 0.00 N ATOM 0 H LYS A 31 -7.546 -2.640 -7.416 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.817 -4.919 -5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.784 -4.526 -8.053 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.177 -4.904 -8.641 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.451 -6.828 -6.724 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.072 -6.771 -8.362 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.925 -7.319 -9.304 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.102 -7.033 -7.783 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.237 -9.350 -7.764 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.685 -8.937 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.143 -10.592 -8.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.979 -9.157 -8.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.577 -9.558 -9.778 1.00 0.00 H new ATOM 414 N LEU A 32 -5.520 -5.773 -5.412 1.00 0.00 N ATOM 415 CA LEU A 32 -4.162 -6.258 -5.191 1.00 0.00 C ATOM 416 C LEU A 32 -3.936 -7.588 -5.904 1.00 0.00 C ATOM 417 O LEU A 32 -4.886 -8.237 -6.343 1.00 0.00 O ATOM 418 CB LEU A 32 -3.894 -6.418 -3.693 1.00 0.00 C ATOM 419 CG LEU A 32 -3.954 -5.137 -2.860 1.00 0.00 C ATOM 420 CD1 LEU A 32 -4.024 -5.467 -1.377 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.752 -4.252 -3.155 1.00 0.00 C ATOM 0 H LEU A 32 -6.206 -6.120 -4.742 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.469 -5.524 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.618 -7.125 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.908 -6.864 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.857 -4.591 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.066 -4.543 -0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.917 -6.060 -1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.139 -6.035 -1.088 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.812 -3.345 -2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.836 -4.790 -2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.746 -3.986 -4.212 1.00 0.00 H new ATOM 433 N ARG A 33 -2.674 -7.988 -6.013 1.00 0.00 N ATOM 434 CA ARG A 33 -2.323 -9.241 -6.671 1.00 0.00 C ATOM 435 C ARG A 33 -3.421 -10.283 -6.476 1.00 0.00 C ATOM 436 O ARG A 33 -4.151 -10.612 -7.412 1.00 0.00 O ATOM 437 CB ARG A 33 -0.997 -9.774 -6.127 1.00 0.00 C ATOM 438 CG ARG A 33 -0.221 -10.614 -7.129 1.00 0.00 C ATOM 439 CD ARG A 33 0.706 -11.598 -6.432 1.00 0.00 C ATOM 440 NE ARG A 33 1.745 -12.098 -7.327 1.00 0.00 N ATOM 441 CZ ARG A 33 2.200 -13.346 -7.299 1.00 0.00 C ATOM 442 NH1 ARG A 33 1.709 -14.215 -6.427 1.00 0.00 N ATOM 443 NH2 ARG A 33 3.148 -13.727 -8.146 1.00 0.00 N ATOM 0 H ARG A 33 -1.877 -7.463 -5.654 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.217 -9.045 -7.738 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.378 -8.933 -5.814 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.193 -10.373 -5.238 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.918 -11.158 -7.766 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.362 -9.961 -7.779 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.170 -11.113 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.123 -12.436 -6.049 1.00 0.00 H new ATOM 0 HE ARG A 33 2.143 -11.455 -8.011 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.980 -13.926 -5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.060 -15.172 -6.408 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.528 -13.062 -8.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.497 -14.685 -8.124 1.00 0.00 H new ATOM 457 N ASP A 34 -3.531 -10.797 -5.257 1.00 0.00 N ATOM 458 CA ASP A 34 -4.539 -11.802 -4.939 1.00 0.00 C ATOM 459 C ASP A 34 -5.505 -11.285 -3.877 1.00 0.00 C ATOM 460 O ASP A 34 -6.452 -11.973 -3.497 1.00 0.00 O ATOM 461 CB ASP A 34 -3.872 -13.090 -4.455 1.00 0.00 C ATOM 462 CG ASP A 34 -2.953 -13.693 -5.499 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.005 -13.001 -5.926 1.00 0.00 O ATOM 464 OD2 ASP A 34 -3.181 -14.857 -5.889 1.00 0.00 O ATOM 0 H ASP A 34 -2.935 -10.535 -4.472 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.104 -12.014 -5.847 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.302 -12.882 -3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.640 -13.816 -4.189 1.00 0.00 H new ATOM 469 N ARG A 35 -5.258 -10.069 -3.401 1.00 0.00 N ATOM 470 CA ARG A 35 -6.104 -9.461 -2.382 1.00 0.00 C ATOM 471 C ARG A 35 -6.778 -8.200 -2.915 1.00 0.00 C ATOM 472 O ARG A 35 -6.516 -7.772 -4.040 1.00 0.00 O ATOM 473 CB ARG A 35 -5.279 -9.123 -1.138 1.00 0.00 C ATOM 474 CG ARG A 35 -4.740 -10.346 -0.415 1.00 0.00 C ATOM 475 CD ARG A 35 -5.852 -11.120 0.276 1.00 0.00 C ATOM 476 NE ARG A 35 -6.432 -10.371 1.387 1.00 0.00 N ATOM 477 CZ ARG A 35 -7.458 -10.805 2.110 1.00 0.00 C ATOM 478 NH1 ARG A 35 -8.015 -11.977 1.839 1.00 0.00 N ATOM 479 NH2 ARG A 35 -7.930 -10.065 3.105 1.00 0.00 N ATOM 0 H ARG A 35 -4.479 -9.486 -3.705 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.878 -10.180 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.444 -8.485 -1.428 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.896 -8.546 -0.449 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.231 -10.996 -1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.998 -10.037 0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.632 -11.357 -0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.459 -12.068 0.644 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.027 -9.465 1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.656 -12.548 1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.803 -12.308 2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.505 -9.162 3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.718 -10.399 3.660 1.00 0.00 H new ATOM 493 N HIS A 36 -7.648 -7.611 -2.101 1.00 0.00 N ATOM 494 CA HIS A 36 -8.360 -6.399 -2.492 1.00 0.00 C ATOM 495 C HIS A 36 -8.400 -5.398 -1.341 1.00 0.00 C ATOM 496 O HIS A 36 -8.448 -5.782 -0.172 1.00 0.00 O ATOM 497 CB HIS A 36 -9.783 -6.739 -2.936 1.00 0.00 C ATOM 498 CG HIS A 36 -9.838 -7.598 -4.162 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.399 -8.905 -4.185 1.00 0.00 N ATOM 500 CD2 HIS A 36 -10.287 -7.332 -5.411 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.573 -9.405 -5.395 1.00 0.00 C ATOM 502 NE2 HIS A 36 -10.110 -8.470 -6.158 1.00 0.00 N ATOM 0 H HIS A 36 -7.877 -7.953 -1.168 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.825 -5.946 -3.327 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.297 -7.249 -2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.327 -5.814 -3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.706 -6.398 -5.756 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.319 -10.407 -5.707 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.354 -8.576 -7.143 1.00 0.00 H new ATOM 511 N ARG A 37 -8.379 -4.113 -1.680 1.00 0.00 N ATOM 512 CA ARG A 37 -8.410 -3.057 -0.675 1.00 0.00 C ATOM 513 C ARG A 37 -9.158 -1.833 -1.196 1.00 0.00 C ATOM 514 O ARG A 37 -9.441 -1.727 -2.390 1.00 0.00 O ATOM 515 CB ARG A 37 -6.987 -2.665 -0.272 1.00 0.00 C ATOM 516 CG ARG A 37 -6.446 -3.461 0.904 1.00 0.00 C ATOM 517 CD ARG A 37 -5.464 -2.642 1.726 1.00 0.00 C ATOM 518 NE ARG A 37 -5.008 -3.363 2.912 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.974 -4.196 2.914 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.290 -4.411 1.799 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.620 -4.814 4.034 1.00 0.00 N ATOM 0 H ARG A 37 -8.341 -3.778 -2.643 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.936 -3.438 0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.325 -2.802 -1.127 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.969 -1.604 -0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.272 -3.783 1.538 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.954 -4.362 0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.605 -2.380 1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.936 -1.707 2.029 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.512 -3.218 3.787 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.558 -3.936 0.937 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.496 -5.051 1.803 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.142 -4.649 4.894 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.826 -5.454 4.034 1.00 0.00 H new ATOM 535 N HIS A 38 -9.477 -0.912 -0.292 1.00 0.00 N ATOM 536 CA HIS A 38 -10.192 0.305 -0.660 1.00 0.00 C ATOM 537 C HIS A 38 -9.247 1.319 -1.296 1.00 0.00 C ATOM 538 O HIS A 38 -8.026 1.237 -1.161 1.00 0.00 O ATOM 539 CB HIS A 38 -10.865 0.917 0.569 1.00 0.00 C ATOM 540 CG HIS A 38 -12.191 0.303 0.895 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.423 -0.418 2.048 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.360 0.305 0.213 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.678 -0.833 2.059 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.268 -0.407 0.957 1.00 0.00 N ATOM 0 H HIS A 38 -9.252 -0.985 0.700 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.957 0.041 -1.390 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.203 0.808 1.428 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.000 1.986 0.404 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.734 -0.602 2.778 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.544 0.779 -0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.142 -1.421 2.837 1.00 0.00 H new ATOM 552 N PRO A 39 -9.823 2.300 -2.008 1.00 0.00 N ATOM 553 CA PRO A 39 -9.050 3.349 -2.680 1.00 0.00 C ATOM 554 C PRO A 39 -8.401 4.313 -1.693 1.00 0.00 C ATOM 555 O PRO A 39 -7.565 5.132 -2.071 1.00 0.00 O ATOM 556 CB PRO A 39 -10.099 4.075 -3.526 1.00 0.00 C ATOM 557 CG PRO A 39 -11.390 3.828 -2.823 1.00 0.00 C ATOM 558 CD PRO A 39 -11.273 2.460 -2.211 1.00 0.00 C ATOM 0 HA PRO A 39 -8.224 2.938 -3.261 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.883 5.141 -3.595 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -10.123 3.688 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.569 4.584 -2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.228 3.874 -3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.820 2.392 -1.271 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.674 1.690 -2.870 1.00 0.00 H new ATOM 566 N GLU A 40 -8.793 4.209 -0.426 1.00 0.00 N ATOM 567 CA GLU A 40 -8.248 5.073 0.614 1.00 0.00 C ATOM 568 C GLU A 40 -7.393 4.273 1.593 1.00 0.00 C ATOM 569 O GLU A 40 -6.486 4.813 2.227 1.00 0.00 O ATOM 570 CB GLU A 40 -9.379 5.778 1.366 1.00 0.00 C ATOM 571 CG GLU A 40 -10.329 4.824 2.071 1.00 0.00 C ATOM 572 CD GLU A 40 -11.036 5.468 3.247 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.636 6.548 3.060 1.00 0.00 O ATOM 574 OE2 GLU A 40 -10.991 4.893 4.355 1.00 0.00 O ATOM 0 H GLU A 40 -9.485 3.536 -0.096 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.617 5.822 0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.947 6.457 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.946 6.389 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.071 4.464 1.359 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.772 3.954 2.419 1.00 0.00 H new ATOM 581 N CYS A 41 -7.690 2.983 1.712 1.00 0.00 N ATOM 582 CA CYS A 41 -6.950 2.108 2.613 1.00 0.00 C ATOM 583 C CYS A 41 -5.616 1.695 1.998 1.00 0.00 C ATOM 584 O CYS A 41 -4.648 1.429 2.710 1.00 0.00 O ATOM 585 CB CYS A 41 -7.778 0.865 2.943 1.00 0.00 C ATOM 586 SG CYS A 41 -9.335 1.219 3.820 1.00 0.00 S ATOM 0 H CYS A 41 -8.438 2.521 1.195 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.751 2.659 3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.007 0.338 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.175 0.192 3.552 1.00 0.00 H new ATOM 0 HG CYS A 41 -9.751 0.142 4.418 1.00 0.00 H new ATOM 591 N TYR A 42 -5.573 1.645 0.671 1.00 0.00 N ATOM 592 CA TYR A 42 -4.359 1.263 -0.041 1.00 0.00 C ATOM 593 C TYR A 42 -3.135 1.940 0.568 1.00 0.00 C ATOM 594 O TYR A 42 -2.008 1.470 0.410 1.00 0.00 O ATOM 595 CB TYR A 42 -4.475 1.628 -1.522 1.00 0.00 C ATOM 596 CG TYR A 42 -3.271 1.222 -2.341 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.673 -0.020 -2.165 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.731 2.080 -3.291 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.573 -0.395 -2.911 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.631 1.713 -4.042 1.00 0.00 C ATOM 601 CZ TYR A 42 -1.056 0.474 -3.849 1.00 0.00 C ATOM 602 OH TYR A 42 0.040 0.105 -4.594 1.00 0.00 O ATOM 0 H TYR A 42 -6.365 1.864 0.067 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.238 0.184 0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.363 1.152 -1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.619 2.705 -1.612 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.075 -0.704 -1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.179 3.051 -3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.120 -1.364 -2.761 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.224 2.392 -4.776 1.00 0.00 H new ATOM 0 HH TYR A 42 0.323 -0.797 -4.335 1.00 0.00 H new ATOM 612 N VAL A 43 -3.365 3.049 1.264 1.00 0.00 N ATOM 613 CA VAL A 43 -2.283 3.791 1.899 1.00 0.00 C ATOM 614 C VAL A 43 -1.462 2.891 2.815 1.00 0.00 C ATOM 615 O VAL A 43 -1.930 1.839 3.252 1.00 0.00 O ATOM 616 CB VAL A 43 -2.822 4.981 2.715 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.716 5.859 1.853 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.571 4.488 3.944 1.00 0.00 C ATOM 0 H VAL A 43 -4.291 3.453 1.402 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.646 4.167 1.099 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.977 5.582 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.087 6.694 2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.144 6.241 1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.558 5.272 1.486 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.945 5.342 4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.409 3.863 3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.897 3.905 4.571 1.00 0.00 H new ATOM 628 N CYS A 44 -0.235 3.311 3.103 1.00 0.00 N ATOM 629 CA CYS A 44 0.653 2.543 3.968 1.00 0.00 C ATOM 630 C CYS A 44 -0.032 2.204 5.289 1.00 0.00 C ATOM 631 O CYS A 44 -0.947 2.904 5.724 1.00 0.00 O ATOM 632 CB CYS A 44 1.941 3.325 4.235 1.00 0.00 C ATOM 633 SG CYS A 44 3.132 2.454 5.303 1.00 0.00 S ATOM 0 H CYS A 44 0.167 4.179 2.750 1.00 0.00 H new ATOM 0 HA CYS A 44 0.900 1.612 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.421 3.550 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.685 4.279 4.697 1.00 0.00 H new ATOM 0 HG CYS A 44 4.327 2.922 5.092 1.00 0.00 H new ATOM 638 N THR A 45 0.417 1.126 5.923 1.00 0.00 N ATOM 639 CA THR A 45 -0.153 0.693 7.193 1.00 0.00 C ATOM 640 C THR A 45 0.544 1.370 8.367 1.00 0.00 C ATOM 641 O THR A 45 -0.080 1.663 9.387 1.00 0.00 O ATOM 642 CB THR A 45 -0.053 -0.835 7.362 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.727 -1.492 6.283 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.658 -1.273 8.687 1.00 0.00 C ATOM 0 H THR A 45 1.174 0.536 5.578 1.00 0.00 H new ATOM 0 HA THR A 45 -1.204 0.981 7.183 1.00 0.00 H new ATOM 0 HB THR A 45 1.001 -1.112 7.353 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.068 -1.819 5.636 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.576 -2.356 8.784 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.124 -0.793 9.507 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.709 -0.984 8.720 1.00 0.00 H new ATOM 652 N ASP A 46 1.841 1.615 8.217 1.00 0.00 N ATOM 653 CA ASP A 46 2.623 2.260 9.266 1.00 0.00 C ATOM 654 C ASP A 46 2.199 3.714 9.445 1.00 0.00 C ATOM 655 O ASP A 46 1.663 4.092 10.487 1.00 0.00 O ATOM 656 CB ASP A 46 4.115 2.188 8.936 1.00 0.00 C ATOM 657 CG ASP A 46 4.986 2.655 10.086 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.800 3.803 10.542 1.00 0.00 O ATOM 659 OD2 ASP A 46 5.852 1.873 10.530 1.00 0.00 O ATOM 0 H ASP A 46 2.373 1.377 7.380 1.00 0.00 H new ATOM 0 HA ASP A 46 2.439 1.730 10.200 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.378 1.162 8.678 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.320 2.800 8.057 1.00 0.00 H new ATOM 664 N CYS A 47 2.443 4.526 8.422 1.00 0.00 N ATOM 665 CA CYS A 47 2.088 5.939 8.465 1.00 0.00 C ATOM 666 C CYS A 47 0.713 6.174 7.847 1.00 0.00 C ATOM 667 O CYS A 47 -0.218 6.609 8.523 1.00 0.00 O ATOM 668 CB CYS A 47 3.139 6.774 7.731 1.00 0.00 C ATOM 669 SG CYS A 47 3.811 5.976 6.238 1.00 0.00 S ATOM 0 H CYS A 47 2.886 4.229 7.552 1.00 0.00 H new ATOM 0 HA CYS A 47 2.054 6.247 9.510 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.697 7.731 7.451 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.959 6.990 8.416 1.00 0.00 H new ATOM 0 HG CYS A 47 4.587 4.992 6.584 1.00 0.00 H new ATOM 674 N GLY A 48 0.594 5.883 6.555 1.00 0.00 N ATOM 675 CA GLY A 48 -0.670 6.068 5.866 1.00 0.00 C ATOM 676 C GLY A 48 -0.551 7.003 4.678 1.00 0.00 C ATOM 677 O GLY A 48 -1.316 7.960 4.552 1.00 0.00 O ATOM 0 H GLY A 48 1.350 5.522 5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.041 5.101 5.527 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.407 6.465 6.565 1.00 0.00 H new ATOM 681 N THR A 49 0.412 6.727 3.804 1.00 0.00 N ATOM 682 CA THR A 49 0.631 7.552 2.623 1.00 0.00 C ATOM 683 C THR A 49 0.028 6.904 1.381 1.00 0.00 C ATOM 684 O THR A 49 0.010 5.681 1.254 1.00 0.00 O ATOM 685 CB THR A 49 2.132 7.801 2.381 1.00 0.00 C ATOM 686 OG1 THR A 49 2.307 8.722 1.299 1.00 0.00 O ATOM 687 CG2 THR A 49 2.852 6.498 2.067 1.00 0.00 C ATOM 0 H THR A 49 1.053 5.938 3.892 1.00 0.00 H new ATOM 0 HA THR A 49 0.138 8.506 2.808 1.00 0.00 H new ATOM 0 HB THR A 49 2.560 8.224 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.264 8.877 1.152 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.910 6.698 1.900 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.741 5.810 2.905 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.421 6.051 1.171 1.00 0.00 H new ATOM 695 N ASN A 50 -0.464 7.733 0.466 1.00 0.00 N ATOM 696 CA ASN A 50 -1.068 7.240 -0.766 1.00 0.00 C ATOM 697 C ASN A 50 -0.051 6.466 -1.598 1.00 0.00 C ATOM 698 O ASN A 50 0.825 7.054 -2.234 1.00 0.00 O ATOM 699 CB ASN A 50 -1.632 8.404 -1.584 1.00 0.00 C ATOM 700 CG ASN A 50 -2.798 9.084 -0.893 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.713 10.251 -0.510 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.896 8.355 -0.731 1.00 0.00 N ATOM 0 H ASN A 50 -0.456 8.749 0.555 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.881 6.565 -0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.843 9.135 -1.763 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.954 8.037 -2.559 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.713 8.759 -0.273 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.922 7.391 -1.064 1.00 0.00 H new ATOM 709 N LEU A 51 -0.172 5.143 -1.590 1.00 0.00 N ATOM 710 CA LEU A 51 0.736 4.286 -2.344 1.00 0.00 C ATOM 711 C LEU A 51 0.280 4.151 -3.793 1.00 0.00 C ATOM 712 O LEU A 51 0.767 3.295 -4.532 1.00 0.00 O ATOM 713 CB LEU A 51 0.824 2.904 -1.694 1.00 0.00 C ATOM 714 CG LEU A 51 1.110 2.886 -0.192 1.00 0.00 C ATOM 715 CD1 LEU A 51 0.929 1.485 0.369 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.516 3.397 0.089 1.00 0.00 C ATOM 0 H LEU A 51 -0.891 4.640 -1.069 1.00 0.00 H new ATOM 0 HA LEU A 51 1.723 4.748 -2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.116 2.381 -1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.605 2.336 -2.199 1.00 0.00 H new ATOM 0 HG LEU A 51 0.398 3.548 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.137 1.492 1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.096 1.155 0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.616 0.802 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.702 3.377 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.242 2.761 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.612 4.419 -0.277 1.00 0.00 H new ATOM 728 N LYS A 52 -0.657 5.003 -4.195 1.00 0.00 N ATOM 729 CA LYS A 52 -1.178 4.982 -5.557 1.00 0.00 C ATOM 730 C LYS A 52 -0.042 4.986 -6.574 1.00 0.00 C ATOM 731 O LYS A 52 0.054 4.092 -7.413 1.00 0.00 O ATOM 732 CB LYS A 52 -2.093 6.187 -5.793 1.00 0.00 C ATOM 733 CG LYS A 52 -2.925 6.079 -7.059 1.00 0.00 C ATOM 734 CD LYS A 52 -4.038 7.113 -7.085 1.00 0.00 C ATOM 735 CE LYS A 52 -3.526 8.472 -7.535 1.00 0.00 C ATOM 736 NZ LYS A 52 -4.419 9.577 -7.088 1.00 0.00 N ATOM 0 H LYS A 52 -1.072 5.717 -3.596 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.754 4.065 -5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.760 6.299 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.485 7.090 -5.844 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.283 6.212 -7.930 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.354 5.079 -7.129 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.829 6.780 -7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.479 7.200 -6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.524 8.632 -7.138 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.445 8.488 -8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.036 10.487 -7.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.369 9.438 -7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.477 9.578 -6.050 1.00 0.00 H new ATOM 750 N GLN A 53 0.817 5.998 -6.492 1.00 0.00 N ATOM 751 CA GLN A 53 1.947 6.116 -7.406 1.00 0.00 C ATOM 752 C GLN A 53 3.199 5.481 -6.808 1.00 0.00 C ATOM 753 O GLN A 53 3.886 4.700 -7.466 1.00 0.00 O ATOM 754 CB GLN A 53 2.213 7.586 -7.733 1.00 0.00 C ATOM 755 CG GLN A 53 1.060 8.268 -8.452 1.00 0.00 C ATOM 756 CD GLN A 53 1.001 7.916 -9.925 1.00 0.00 C ATOM 757 OE1 GLN A 53 1.825 8.372 -10.718 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.022 7.100 -10.301 1.00 0.00 N ATOM 0 H GLN A 53 0.752 6.747 -5.803 1.00 0.00 H new ATOM 0 HA GLN A 53 1.696 5.586 -8.325 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.422 8.123 -6.808 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.108 7.656 -8.351 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.121 7.984 -7.977 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.158 9.348 -8.344 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.640 6.745 -9.611 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.068 6.829 -11.280 1.00 0.00 H new ATOM 767 N LYS A 54 3.490 5.822 -5.558 1.00 0.00 N ATOM 768 CA LYS A 54 4.658 5.286 -4.870 1.00 0.00 C ATOM 769 C LYS A 54 4.702 3.765 -4.977 1.00 0.00 C ATOM 770 O LYS A 54 5.713 3.190 -5.378 1.00 0.00 O ATOM 771 CB LYS A 54 4.645 5.703 -3.398 1.00 0.00 C ATOM 772 CG LYS A 54 4.758 7.204 -3.191 1.00 0.00 C ATOM 773 CD LYS A 54 4.583 7.579 -1.729 1.00 0.00 C ATOM 774 CE LYS A 54 5.219 8.926 -1.419 1.00 0.00 C ATOM 775 NZ LYS A 54 4.431 10.055 -1.985 1.00 0.00 N ATOM 0 H LYS A 54 2.932 6.468 -5.000 1.00 0.00 H new ATOM 0 HA LYS A 54 5.549 5.693 -5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.723 5.349 -2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.469 5.210 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.731 7.549 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.004 7.713 -3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.521 7.612 -1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.031 6.810 -1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.304 9.048 -0.339 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.231 8.951 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.897 10.955 -1.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.372 9.953 -3.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.473 10.047 -1.581 1.00 0.00 H new ATOM 789 N GLY A 55 3.597 3.118 -4.618 1.00 0.00 N ATOM 790 CA GLY A 55 3.530 1.670 -4.683 1.00 0.00 C ATOM 791 C GLY A 55 3.498 1.029 -3.309 1.00 0.00 C ATOM 792 O GLY A 55 3.792 1.679 -2.306 1.00 0.00 O ATOM 0 H GLY A 55 2.747 3.571 -4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.640 1.375 -5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.391 1.294 -5.236 1.00 0.00 H new ATOM 796 N HIS A 56 3.138 -0.250 -3.263 1.00 0.00 N ATOM 797 CA HIS A 56 3.067 -0.979 -2.001 1.00 0.00 C ATOM 798 C HIS A 56 4.014 -2.175 -2.012 1.00 0.00 C ATOM 799 O HIS A 56 4.323 -2.726 -3.068 1.00 0.00 O ATOM 800 CB HIS A 56 1.636 -1.448 -1.739 1.00 0.00 C ATOM 801 CG HIS A 56 1.354 -2.827 -2.252 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.519 -3.076 -3.320 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.804 -4.034 -1.838 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.466 -4.378 -3.540 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.237 -4.982 -2.654 1.00 0.00 N ATOM 0 H HIS A 56 2.891 -0.803 -4.084 1.00 0.00 H new ATOM 0 HA HIS A 56 3.372 -0.304 -1.201 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.445 -1.422 -0.666 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.942 -0.747 -2.204 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.483 -4.218 -1.018 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.110 -4.865 -4.313 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.387 -5.989 -2.587 1.00 0.00 H new ATOM 814 N PHE A 57 4.471 -2.571 -0.828 1.00 0.00 N ATOM 815 CA PHE A 57 5.384 -3.701 -0.701 1.00 0.00 C ATOM 816 C PHE A 57 4.737 -4.837 0.085 1.00 0.00 C ATOM 817 O PHE A 57 3.719 -4.646 0.750 1.00 0.00 O ATOM 818 CB PHE A 57 6.679 -3.263 -0.014 1.00 0.00 C ATOM 819 CG PHE A 57 7.700 -2.701 -0.962 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.433 -1.550 -1.686 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.927 -3.322 -1.128 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.370 -1.031 -2.559 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.869 -2.808 -1.999 1.00 0.00 C ATOM 824 CZ PHE A 57 9.590 -1.660 -2.715 1.00 0.00 C ATOM 0 H PHE A 57 4.224 -2.126 0.056 1.00 0.00 H new ATOM 0 HA PHE A 57 5.617 -4.062 -1.703 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.444 -2.513 0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.111 -4.117 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.482 -1.053 -1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 57 9.150 -4.219 -0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.149 -0.134 -3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.821 -3.303 -2.120 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.324 -1.255 -3.396 1.00 0.00 H new ATOM 834 N PHE A 58 5.336 -6.021 0.004 1.00 0.00 N ATOM 835 CA PHE A 58 4.818 -7.190 0.706 1.00 0.00 C ATOM 836 C PHE A 58 5.747 -7.595 1.847 1.00 0.00 C ATOM 837 O PHE A 58 6.857 -8.075 1.618 1.00 0.00 O ATOM 838 CB PHE A 58 4.644 -8.359 -0.265 1.00 0.00 C ATOM 839 CG PHE A 58 3.338 -8.335 -1.006 1.00 0.00 C ATOM 840 CD1 PHE A 58 2.136 -8.309 -0.316 1.00 0.00 C ATOM 841 CD2 PHE A 58 3.311 -8.338 -2.391 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.932 -8.286 -0.995 1.00 0.00 C ATOM 843 CE2 PHE A 58 2.111 -8.314 -3.075 1.00 0.00 C ATOM 844 CZ PHE A 58 0.920 -8.290 -2.376 1.00 0.00 C ATOM 0 H PHE A 58 6.180 -6.196 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 58 3.847 -6.929 1.127 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.462 -8.347 -0.986 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.721 -9.295 0.288 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.140 -8.307 0.764 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.239 -8.359 -2.943 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.002 -8.265 -0.446 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.104 -8.314 -4.155 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.019 -8.274 -2.909 1.00 0.00 H new ATOM 854 N VAL A 59 5.285 -7.396 3.077 1.00 0.00 N ATOM 855 CA VAL A 59 6.073 -7.741 4.255 1.00 0.00 C ATOM 856 C VAL A 59 5.193 -8.330 5.351 1.00 0.00 C ATOM 857 O VAL A 59 4.331 -7.647 5.902 1.00 0.00 O ATOM 858 CB VAL A 59 6.815 -6.512 4.812 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.597 -6.882 6.063 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.735 -5.920 3.755 1.00 0.00 C ATOM 0 H VAL A 59 4.369 -6.998 3.284 1.00 0.00 H new ATOM 0 HA VAL A 59 6.804 -8.486 3.941 1.00 0.00 H new ATOM 0 HB VAL A 59 6.077 -5.757 5.083 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.115 -6.001 6.442 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.911 -7.255 6.824 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.326 -7.655 5.821 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.251 -5.052 4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.468 -6.667 3.451 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.146 -5.615 2.890 1.00 0.00 H new ATOM 870 N GLU A 60 5.419 -9.603 5.663 1.00 0.00 N ATOM 871 CA GLU A 60 4.646 -10.284 6.695 1.00 0.00 C ATOM 872 C GLU A 60 3.156 -10.259 6.365 1.00 0.00 C ATOM 873 O GLU A 60 2.319 -10.043 7.241 1.00 0.00 O ATOM 874 CB GLU A 60 4.888 -9.633 8.059 1.00 0.00 C ATOM 875 CG GLU A 60 6.349 -9.619 8.475 1.00 0.00 C ATOM 876 CD GLU A 60 6.581 -8.856 9.765 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.991 -7.766 9.923 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.350 -9.348 10.616 1.00 0.00 O ATOM 0 H GLU A 60 6.130 -10.182 5.216 1.00 0.00 H new ATOM 0 HA GLU A 60 4.975 -11.322 6.732 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.516 -8.609 8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.309 -10.165 8.814 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.698 -10.644 8.596 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.945 -9.171 7.680 1.00 0.00 H new ATOM 885 N ASP A 61 2.834 -10.480 5.095 1.00 0.00 N ATOM 886 CA ASP A 61 1.446 -10.483 4.647 1.00 0.00 C ATOM 887 C ASP A 61 0.800 -9.119 4.870 1.00 0.00 C ATOM 888 O ASP A 61 -0.399 -9.026 5.131 1.00 0.00 O ATOM 889 CB ASP A 61 0.653 -11.564 5.384 1.00 0.00 C ATOM 890 CG ASP A 61 -0.690 -11.838 4.738 1.00 0.00 C ATOM 891 OD1 ASP A 61 -0.776 -11.764 3.494 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.657 -12.126 5.475 1.00 0.00 O ATOM 0 H ASP A 61 3.515 -10.659 4.357 1.00 0.00 H new ATOM 0 HA ASP A 61 1.435 -10.700 3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.236 -12.485 5.409 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.499 -11.256 6.418 1.00 0.00 H new ATOM 897 N GLN A 62 1.604 -8.066 4.768 1.00 0.00 N ATOM 898 CA GLN A 62 1.110 -6.707 4.960 1.00 0.00 C ATOM 899 C GLN A 62 1.602 -5.787 3.848 1.00 0.00 C ATOM 900 O GLN A 62 2.369 -6.202 2.979 1.00 0.00 O ATOM 901 CB GLN A 62 1.556 -6.168 6.320 1.00 0.00 C ATOM 902 CG GLN A 62 0.661 -6.601 7.470 1.00 0.00 C ATOM 903 CD GLN A 62 -0.750 -6.060 7.346 1.00 0.00 C ATOM 904 OE1 GLN A 62 -1.594 -6.643 6.665 1.00 0.00 O ATOM 905 NE2 GLN A 62 -1.014 -4.938 8.006 1.00 0.00 N ATOM 0 H GLN A 62 2.599 -8.127 4.554 1.00 0.00 H new ATOM 0 HA GLN A 62 0.021 -6.735 4.928 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.574 -6.502 6.518 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.580 -5.079 6.280 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.627 -7.690 7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 62 1.095 -6.262 8.411 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -0.284 -4.488 8.559 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.946 -4.527 7.960 1.00 0.00 H new ATOM 914 N ILE A 63 1.155 -4.536 3.882 1.00 0.00 N ATOM 915 CA ILE A 63 1.551 -3.557 2.877 1.00 0.00 C ATOM 916 C ILE A 63 2.116 -2.299 3.528 1.00 0.00 C ATOM 917 O ILE A 63 1.563 -1.789 4.503 1.00 0.00 O ATOM 918 CB ILE A 63 0.366 -3.166 1.975 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.796 -2.642 2.820 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.076 -4.356 1.136 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.797 -1.826 2.032 1.00 0.00 C ATOM 0 H ILE A 63 0.519 -4.177 4.594 1.00 0.00 H new ATOM 0 HA ILE A 63 2.323 -4.026 2.267 1.00 0.00 H new ATOM 0 HB ILE A 63 0.688 -2.371 1.302 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.310 -3.486 3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.399 -2.031 3.630 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.914 -4.064 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.752 -4.688 0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.383 -5.170 1.793 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.593 -1.487 2.695 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.298 -0.962 1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.223 -2.440 1.238 1.00 0.00 H new ATOM 933 N TYR A 64 3.220 -1.802 2.982 1.00 0.00 N ATOM 934 CA TYR A 64 3.861 -0.603 3.510 1.00 0.00 C ATOM 935 C TYR A 64 4.521 0.199 2.392 1.00 0.00 C ATOM 936 O TYR A 64 4.627 -0.266 1.257 1.00 0.00 O ATOM 937 CB TYR A 64 4.902 -0.979 4.566 1.00 0.00 C ATOM 938 CG TYR A 64 4.384 -1.941 5.611 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.747 -1.478 6.755 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.533 -3.314 5.454 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.273 -2.354 7.713 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.061 -4.197 6.405 1.00 0.00 C ATOM 943 CZ TYR A 64 3.432 -3.712 7.533 1.00 0.00 C ATOM 944 OH TYR A 64 2.962 -4.589 8.484 1.00 0.00 O ATOM 0 H TYR A 64 3.690 -2.211 2.174 1.00 0.00 H new ATOM 0 HA TYR A 64 3.092 0.016 3.972 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.765 -1.424 4.071 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.250 -0.072 5.060 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.620 -0.415 6.898 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.026 -3.697 4.573 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.781 -1.977 8.597 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.184 -5.261 6.267 1.00 0.00 H new ATOM 0 HH TYR A 64 2.181 -4.200 8.930 1.00 0.00 H new ATOM 954 N CYS A 65 4.964 1.408 2.722 1.00 0.00 N ATOM 955 CA CYS A 65 5.614 2.277 1.749 1.00 0.00 C ATOM 956 C CYS A 65 7.105 1.966 1.652 1.00 0.00 C ATOM 957 O CYS A 65 7.767 1.739 2.664 1.00 0.00 O ATOM 958 CB CYS A 65 5.411 3.745 2.129 1.00 0.00 C ATOM 959 SG CYS A 65 6.017 4.173 3.792 1.00 0.00 S ATOM 0 H CYS A 65 4.884 1.808 3.657 1.00 0.00 H new ATOM 0 HA CYS A 65 5.159 2.095 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.919 4.372 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.349 3.981 2.069 1.00 0.00 H new ATOM 0 HG CYS A 65 5.088 4.808 4.442 1.00 0.00 H new ATOM 964 N GLU A 66 7.624 1.959 0.429 1.00 0.00 N ATOM 965 CA GLU A 66 9.037 1.676 0.201 1.00 0.00 C ATOM 966 C GLU A 66 9.889 2.201 1.352 1.00 0.00 C ATOM 967 O GLU A 66 10.876 1.578 1.744 1.00 0.00 O ATOM 968 CB GLU A 66 9.499 2.300 -1.117 1.00 0.00 C ATOM 969 CG GLU A 66 10.994 2.176 -1.358 1.00 0.00 C ATOM 970 CD GLU A 66 11.405 2.662 -2.735 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.320 1.868 -3.694 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.811 3.837 -2.851 1.00 0.00 O ATOM 0 H GLU A 66 7.089 2.146 -0.419 1.00 0.00 H new ATOM 0 HA GLU A 66 9.160 0.594 0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.966 1.825 -1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.224 3.355 -1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.529 2.748 -0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.292 1.134 -1.240 1.00 0.00 H new ATOM 979 N LYS A 67 9.502 3.353 1.890 1.00 0.00 N ATOM 980 CA LYS A 67 10.228 3.964 2.996 1.00 0.00 C ATOM 981 C LYS A 67 10.218 3.056 4.222 1.00 0.00 C ATOM 982 O LYS A 67 11.262 2.790 4.819 1.00 0.00 O ATOM 983 CB LYS A 67 9.615 5.321 3.349 1.00 0.00 C ATOM 984 CG LYS A 67 10.242 5.974 4.569 1.00 0.00 C ATOM 985 CD LYS A 67 9.359 7.077 5.126 1.00 0.00 C ATOM 986 CE LYS A 67 10.049 7.825 6.258 1.00 0.00 C ATOM 987 NZ LYS A 67 11.160 8.682 5.759 1.00 0.00 N ATOM 0 H LYS A 67 8.688 3.882 1.577 1.00 0.00 H new ATOM 0 HA LYS A 67 11.261 4.110 2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.720 5.990 2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.547 5.193 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.414 5.221 5.338 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.216 6.386 4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.102 7.776 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 67 8.424 6.649 5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.320 8.443 6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.439 7.109 6.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.493 9.300 6.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 11.943 8.080 5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 10.820 9.265 4.968 1.00 0.00 H new ATOM 1001 N HIS A 68 9.033 2.581 4.591 1.00 0.00 N ATOM 1002 CA HIS A 68 8.888 1.700 5.744 1.00 0.00 C ATOM 1003 C HIS A 68 9.220 0.258 5.372 1.00 0.00 C ATOM 1004 O HIS A 68 10.001 -0.405 6.055 1.00 0.00 O ATOM 1005 CB HIS A 68 7.465 1.780 6.299 1.00 0.00 C ATOM 1006 CG HIS A 68 7.280 2.861 7.319 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.258 3.785 7.259 1.00 0.00 N ATOM 1008 CD2 HIS A 68 7.992 3.161 8.430 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.351 4.608 8.288 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.395 4.251 9.015 1.00 0.00 N ATOM 0 H HIS A 68 8.159 2.791 4.108 1.00 0.00 H new ATOM 0 HA HIS A 68 9.589 2.030 6.511 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.771 1.947 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.204 0.821 6.746 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.867 2.640 8.790 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.686 5.433 8.499 1.00 0.00 H new ATOM 0 HE2 HIS A 68 7.707 4.710 9.871 1.00 0.00 H new ATOM 1018 N ALA A 69 8.623 -0.221 4.286 1.00 0.00 N ATOM 1019 CA ALA A 69 8.857 -1.583 3.823 1.00 0.00 C ATOM 1020 C ALA A 69 10.341 -1.929 3.863 1.00 0.00 C ATOM 1021 O ALA A 69 10.746 -2.893 4.513 1.00 0.00 O ATOM 1022 CB ALA A 69 8.309 -1.763 2.415 1.00 0.00 C ATOM 0 H ALA A 69 7.973 0.314 3.710 1.00 0.00 H new ATOM 0 HA ALA A 69 8.334 -2.264 4.495 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.491 -2.785 2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.237 -1.566 2.414 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.806 -1.067 1.739 1.00 0.00 H new ATOM 1028 N ARG A 70 11.148 -1.137 3.164 1.00 0.00 N ATOM 1029 CA ARG A 70 12.588 -1.362 3.119 1.00 0.00 C ATOM 1030 C ARG A 70 13.151 -1.562 4.523 1.00 0.00 C ATOM 1031 O ARG A 70 13.985 -2.439 4.747 1.00 0.00 O ATOM 1032 CB ARG A 70 13.288 -0.183 2.440 1.00 0.00 C ATOM 1033 CG ARG A 70 13.396 1.051 3.321 1.00 0.00 C ATOM 1034 CD ARG A 70 14.190 2.154 2.639 1.00 0.00 C ATOM 1035 NE ARG A 70 15.620 2.051 2.918 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.489 1.473 2.096 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.076 0.949 0.951 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.775 1.418 2.420 1.00 0.00 N ATOM 0 H ARG A 70 10.829 -0.334 2.621 1.00 0.00 H new ATOM 0 HA ARG A 70 12.772 -2.267 2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 70 14.289 -0.491 2.137 1.00 0.00 H new ATOM 0 HB3 ARG A 70 12.745 0.076 1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 70 12.398 1.416 3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 70 13.875 0.786 4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.026 2.106 1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 70 13.824 3.125 2.974 1.00 0.00 H new ATOM 0 HE ARG A 70 15.970 2.444 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.088 0.989 0.699 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.746 0.506 0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 70 18.097 1.820 3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.442 0.974 1.788 1.00 0.00 H new ATOM 1052 N GLU A 71 12.690 -0.743 5.462 1.00 0.00 N ATOM 1053 CA GLU A 71 13.149 -0.830 6.844 1.00 0.00 C ATOM 1054 C GLU A 71 12.766 -2.172 7.461 1.00 0.00 C ATOM 1055 O GLU A 71 13.524 -2.747 8.241 1.00 0.00 O ATOM 1056 CB GLU A 71 12.560 0.313 7.673 1.00 0.00 C ATOM 1057 CG GLU A 71 12.935 1.693 7.161 1.00 0.00 C ATOM 1058 CD GLU A 71 14.269 2.173 7.699 1.00 0.00 C ATOM 1059 OE1 GLU A 71 15.230 1.376 7.698 1.00 0.00 O ATOM 1060 OE2 GLU A 71 14.352 3.346 8.120 1.00 0.00 O ATOM 0 H GLU A 71 11.999 -0.012 5.292 1.00 0.00 H new ATOM 0 HA GLU A 71 14.236 -0.747 6.845 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.474 0.221 7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.897 0.214 8.705 1.00 0.00 H new ATOM 0 HG2 GLU A 71 12.972 1.674 6.072 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.158 2.404 7.441 1.00 0.00 H new ATOM 1067 N ARG A 72 11.583 -2.663 7.106 1.00 0.00 N ATOM 1068 CA ARG A 72 11.097 -3.936 7.626 1.00 0.00 C ATOM 1069 C ARG A 72 11.825 -5.105 6.969 1.00 0.00 C ATOM 1070 O ARG A 72 12.448 -5.922 7.647 1.00 0.00 O ATOM 1071 CB ARG A 72 9.591 -4.064 7.394 1.00 0.00 C ATOM 1072 CG ARG A 72 8.757 -3.172 8.299 1.00 0.00 C ATOM 1073 CD ARG A 72 7.268 -3.395 8.084 1.00 0.00 C ATOM 1074 NE ARG A 72 6.462 -2.741 9.111 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.385 -3.168 10.367 1.00 0.00 C ATOM 1076 NH1 ARG A 72 7.061 -4.243 10.748 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.630 -2.520 11.244 1.00 0.00 N ATOM 0 H ARG A 72 10.944 -2.199 6.461 1.00 0.00 H new ATOM 0 HA ARG A 72 11.296 -3.962 8.697 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.370 -3.821 6.355 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.295 -5.102 7.548 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.009 -3.372 9.341 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.001 -2.127 8.107 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.983 -3.015 7.103 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.058 -4.465 8.085 1.00 0.00 H new ATOM 0 HE ARG A 72 5.929 -1.911 8.850 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.642 -4.745 10.076 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.000 -4.568 11.713 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.108 -1.693 10.955 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.572 -2.849 12.208 1.00 0.00 H new ATOM 1091 N VAL A 73 11.742 -5.178 5.645 1.00 0.00 N ATOM 1092 CA VAL A 73 12.393 -6.246 4.896 1.00 0.00 C ATOM 1093 C VAL A 73 13.889 -6.287 5.184 1.00 0.00 C ATOM 1094 O VAL A 73 14.524 -7.336 5.078 1.00 0.00 O ATOM 1095 CB VAL A 73 12.178 -6.080 3.379 1.00 0.00 C ATOM 1096 CG1 VAL A 73 12.657 -4.712 2.919 1.00 0.00 C ATOM 1097 CG2 VAL A 73 12.889 -7.188 2.617 1.00 0.00 C ATOM 0 H VAL A 73 11.230 -4.510 5.069 1.00 0.00 H new ATOM 0 HA VAL A 73 11.938 -7.182 5.220 1.00 0.00 H new ATOM 0 HB VAL A 73 11.111 -6.153 3.170 1.00 0.00 H new ATOM 0 HG11 VAL A 73 12.497 -4.613 1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 73 12.098 -3.936 3.442 1.00 0.00 H new ATOM 0 HG13 VAL A 73 13.719 -4.605 3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 73 12.727 -7.056 1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 73 13.957 -7.148 2.830 1.00 0.00 H new ATOM 0 HG23 VAL A 73 12.493 -8.155 2.927 1.00 0.00 H new