USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 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 42 LYS NZ :NH3+ -131:sc= -0.538 (180deg=-2.05!) USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -169:sc= -0.141 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= -0.0115 (180deg=-0.163) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0852 USER MOD Single : A 32 ASN : amide:sc= -2.02! C(o=-2!,f=-3!) USER MOD Single : A 38 MET CE :methyl 146:sc= -5.37! (180deg=-8.5!) USER MOD Single : A 39 LYS NZ :NH3+ 163:sc= -0.108 (180deg=-0.473) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 90:sc= 0.0508 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.085 X(o=-0.085,f=-0.3) USER MOD Single : A 60 HIS : no HD1:sc= -3.6! C(o=-3.6!,f=-3.2!) USER MOD Single : A 62 HIS : no HD1:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 70 ASN : amide:sc= 0.022 X(o=0.022,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 1.729 0.094 9.752 1.00 0.00 N ATOM 187 CA TYR A 16 1.764 0.969 8.586 1.00 0.00 C ATOM 188 C TYR A 16 0.523 1.855 8.533 1.00 0.00 C ATOM 189 O TYR A 16 0.586 3.009 8.105 1.00 0.00 O ATOM 190 CB TYR A 16 1.868 0.142 7.304 1.00 0.00 C ATOM 191 CG TYR A 16 1.354 0.859 6.076 1.00 0.00 C ATOM 192 CD1 TYR A 16 -0.008 1.053 5.879 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.231 1.345 5.113 1.00 0.00 C ATOM 194 CE1 TYR A 16 -0.481 1.707 4.759 1.00 0.00 C ATOM 195 CE2 TYR A 16 1.766 2.002 3.991 1.00 0.00 C ATOM 196 CZ TYR A 16 0.409 2.180 3.818 1.00 0.00 C ATOM 197 OH TYR A 16 -0.059 2.834 2.701 1.00 0.00 O ATOM 0 HA TYR A 16 2.643 1.609 8.670 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.910 -0.134 7.143 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.309 -0.785 7.433 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.708 0.686 6.615 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.294 1.206 5.245 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.543 1.847 4.621 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.461 2.374 3.253 1.00 0.00 H new ATOM 0 HH TYR A 16 0.672 2.948 2.058 1.00 0.00 H new ATOM 207 N LEU A 17 -0.605 1.308 8.972 1.00 0.00 N ATOM 208 CA LEU A 17 -1.863 2.048 8.976 1.00 0.00 C ATOM 209 C LEU A 17 -1.836 3.163 10.017 1.00 0.00 C ATOM 210 O LEU A 17 -2.424 4.225 9.818 1.00 0.00 O ATOM 211 CB LEU A 17 -3.032 1.102 9.256 1.00 0.00 C ATOM 212 CG LEU A 17 -4.427 1.729 9.217 1.00 0.00 C ATOM 213 CD1 LEU A 17 -5.461 0.704 8.779 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.789 2.307 10.577 1.00 0.00 C ATOM 0 H LEU A 17 -0.675 0.355 9.330 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.995 2.498 7.992 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.999 0.291 8.528 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.884 0.655 10.239 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.420 2.541 8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.447 1.168 8.757 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.211 0.337 7.784 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.468 -0.129 9.482 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.784 2.749 10.531 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.778 1.513 11.324 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.064 3.073 10.851 1.00 0.00 H new ATOM 226 N ASP A 18 -1.147 2.913 11.125 1.00 0.00 N ATOM 227 CA ASP A 18 -1.040 3.897 12.196 1.00 0.00 C ATOM 228 C ASP A 18 -0.533 5.232 11.659 1.00 0.00 C ATOM 229 O ASP A 18 -0.802 6.285 12.236 1.00 0.00 O ATOM 230 CB ASP A 18 -0.105 3.387 13.294 1.00 0.00 C ATOM 231 CG ASP A 18 -0.476 3.920 14.664 1.00 0.00 C ATOM 232 OD1 ASP A 18 -0.798 5.123 14.766 1.00 0.00 O ATOM 233 OD2 ASP A 18 -0.446 3.135 15.634 1.00 0.00 O ATOM 0 H ASP A 18 -0.655 2.038 11.305 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.034 4.049 12.617 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.131 2.297 13.312 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.919 3.678 13.059 1.00 0.00 H new ATOM 238 N GLN A 19 0.202 5.178 10.553 1.00 0.00 N ATOM 239 CA GLN A 19 0.748 6.384 9.940 1.00 0.00 C ATOM 240 C GLN A 19 -0.304 7.085 9.087 1.00 0.00 C ATOM 241 O GLN A 19 -0.516 8.291 9.211 1.00 0.00 O ATOM 242 CB GLN A 19 1.968 6.039 9.085 1.00 0.00 C ATOM 243 CG GLN A 19 3.061 5.311 9.850 1.00 0.00 C ATOM 244 CD GLN A 19 4.028 6.259 10.531 1.00 0.00 C ATOM 245 OE1 GLN A 19 5.044 6.649 9.955 1.00 0.00 O ATOM 246 NE2 GLN A 19 3.715 6.637 11.766 1.00 0.00 N ATOM 0 H GLN A 19 0.433 4.314 10.063 1.00 0.00 H new ATOM 0 HA GLN A 19 1.052 7.061 10.738 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.650 5.421 8.246 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.379 6.957 8.666 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.605 4.663 10.599 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.612 4.667 9.164 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.863 6.289 12.205 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.327 7.275 12.275 1.00 0.00 H new ATOM 255 N VAL A 20 -0.961 6.321 8.221 1.00 0.00 N ATOM 256 CA VAL A 20 -1.992 6.868 7.347 1.00 0.00 C ATOM 257 C VAL A 20 -3.083 7.564 8.153 1.00 0.00 C ATOM 258 O VAL A 20 -3.758 8.466 7.657 1.00 0.00 O ATOM 259 CB VAL A 20 -2.633 5.770 6.478 1.00 0.00 C ATOM 260 CG1 VAL A 20 -1.592 4.743 6.060 1.00 0.00 C ATOM 261 CG2 VAL A 20 -3.781 5.105 7.223 1.00 0.00 C ATOM 0 H VAL A 20 -0.798 5.321 8.106 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.503 7.595 6.698 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.034 6.232 5.576 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.064 3.975 5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.807 5.234 5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.158 4.282 6.948 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.223 4.332 6.595 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.406 4.655 8.142 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.538 5.851 7.466 1.00 0.00 H new ATOM 271 N LYS A 21 -3.250 7.141 9.402 1.00 0.00 N ATOM 272 CA LYS A 21 -4.257 7.724 10.280 1.00 0.00 C ATOM 273 C LYS A 21 -3.788 9.066 10.830 1.00 0.00 C ATOM 274 O LYS A 21 -4.495 10.070 10.730 1.00 0.00 O ATOM 275 CB LYS A 21 -4.571 6.769 11.434 1.00 0.00 C ATOM 276 CG LYS A 21 -5.574 7.327 12.429 1.00 0.00 C ATOM 277 CD LYS A 21 -5.931 6.304 13.494 1.00 0.00 C ATOM 278 CE LYS A 21 -4.797 6.118 14.491 1.00 0.00 C ATOM 279 NZ LYS A 21 -4.633 7.307 15.372 1.00 0.00 N ATOM 0 H LYS A 21 -2.700 6.396 9.829 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.162 7.888 9.695 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.957 5.835 11.027 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.646 6.530 11.959 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.161 8.218 12.903 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.477 7.636 11.902 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.831 6.624 14.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.161 5.349 13.021 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.992 5.237 15.102 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.867 5.933 13.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.039 7.055 16.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.180 8.075 14.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.566 7.622 15.707 1.00 0.00 H new ATOM 293 N ILE A 22 -2.592 9.078 11.410 1.00 0.00 N ATOM 294 CA ILE A 22 -2.029 10.299 11.973 1.00 0.00 C ATOM 295 C ILE A 22 -1.724 11.318 10.881 1.00 0.00 C ATOM 296 O ILE A 22 -2.156 12.469 10.954 1.00 0.00 O ATOM 297 CB ILE A 22 -0.740 10.010 12.765 1.00 0.00 C ATOM 298 CG1 ILE A 22 -1.027 9.044 13.916 1.00 0.00 C ATOM 299 CG2 ILE A 22 -0.140 11.306 13.291 1.00 0.00 C ATOM 300 CD1 ILE A 22 0.217 8.418 14.505 1.00 0.00 C ATOM 0 H ILE A 22 -1.995 8.256 11.502 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.778 10.710 12.650 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.018 9.543 12.096 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.562 9.577 14.702 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.688 8.254 13.560 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.770 11.086 13.849 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.097 11.963 12.454 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.857 11.799 13.947 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.063 7.745 15.316 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.742 7.857 13.733 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.870 9.200 14.892 1.00 0.00 H new ATOM 312 N ARG A 23 -0.979 10.888 9.868 1.00 0.00 N ATOM 313 CA ARG A 23 -0.616 11.763 8.760 1.00 0.00 C ATOM 314 C ARG A 23 -1.847 12.474 8.204 1.00 0.00 C ATOM 315 O ARG A 23 -1.871 13.700 8.093 1.00 0.00 O ATOM 316 CB ARG A 23 0.067 10.961 7.651 1.00 0.00 C ATOM 317 CG ARG A 23 0.701 11.827 6.575 1.00 0.00 C ATOM 318 CD ARG A 23 1.980 12.484 7.071 1.00 0.00 C ATOM 319 NE ARG A 23 3.099 11.547 7.104 1.00 0.00 N ATOM 320 CZ ARG A 23 3.646 11.017 6.016 1.00 0.00 C ATOM 321 NH1 ARG A 23 3.180 11.331 4.815 1.00 0.00 N ATOM 322 NH2 ARG A 23 4.663 10.172 6.127 1.00 0.00 N ATOM 0 H ARG A 23 -0.615 9.938 9.792 1.00 0.00 H new ATOM 0 HA ARG A 23 0.079 12.514 9.136 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.835 10.326 8.093 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.666 10.300 7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.920 11.218 5.698 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.006 12.595 6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.230 13.325 6.424 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.816 12.888 8.070 1.00 0.00 H new ATOM 0 HE ARG A 23 3.482 11.285 8.012 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.399 11.981 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.602 10.922 3.981 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.026 9.929 7.049 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.082 9.766 5.291 1.00 0.00 H new ATOM 336 N PHE A 24 -2.866 11.696 7.856 1.00 0.00 N ATOM 337 CA PHE A 24 -4.099 12.250 7.310 1.00 0.00 C ATOM 338 C PHE A 24 -5.022 12.728 8.427 1.00 0.00 C ATOM 339 O PHE A 24 -6.236 12.535 8.370 1.00 0.00 O ATOM 340 CB PHE A 24 -4.817 11.206 6.452 1.00 0.00 C ATOM 341 CG PHE A 24 -4.120 10.916 5.153 1.00 0.00 C ATOM 342 CD1 PHE A 24 -3.790 11.943 4.284 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.794 9.615 4.803 1.00 0.00 C ATOM 344 CE1 PHE A 24 -3.149 11.678 3.088 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.153 9.344 3.609 1.00 0.00 C ATOM 346 CZ PHE A 24 -2.829 10.377 2.751 1.00 0.00 C ATOM 0 H PHE A 24 -2.862 10.680 7.942 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.838 13.105 6.687 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.908 10.281 7.021 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.829 11.553 6.243 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.036 12.962 4.544 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.044 8.804 5.471 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.899 12.487 2.418 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.906 8.326 3.347 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.326 10.168 1.818 1.00 0.00 H new ATOM 356 N GLY A 25 -4.436 13.353 9.444 1.00 0.00 N ATOM 357 CA GLY A 25 -5.220 13.848 10.561 1.00 0.00 C ATOM 358 C GLY A 25 -6.149 14.978 10.162 1.00 0.00 C ATOM 359 O GLY A 25 -7.344 14.939 10.452 1.00 0.00 O ATOM 0 H GLY A 25 -3.433 13.525 9.514 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.807 13.030 10.980 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.549 14.194 11.347 1.00 0.00 H new ATOM 363 N SER A 26 -5.598 15.987 9.496 1.00 0.00 N ATOM 364 CA SER A 26 -6.385 17.136 9.061 1.00 0.00 C ATOM 365 C SER A 26 -7.099 16.838 7.746 1.00 0.00 C ATOM 366 O SER A 26 -7.746 17.711 7.167 1.00 0.00 O ATOM 367 CB SER A 26 -5.488 18.364 8.901 1.00 0.00 C ATOM 368 OG SER A 26 -5.015 18.818 10.157 1.00 0.00 O ATOM 0 H SER A 26 -4.610 16.033 9.246 1.00 0.00 H new ATOM 0 HA SER A 26 -7.136 17.341 9.824 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.643 18.119 8.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.043 19.162 8.408 1.00 0.00 H new ATOM 0 HG SER A 26 -4.443 19.603 10.027 1.00 0.00 H new ATOM 374 N ASP A 27 -6.977 15.600 7.281 1.00 0.00 N ATOM 375 CA ASP A 27 -7.611 15.186 6.035 1.00 0.00 C ATOM 376 C ASP A 27 -8.397 13.893 6.229 1.00 0.00 C ATOM 377 O ASP A 27 -7.925 12.798 5.919 1.00 0.00 O ATOM 378 CB ASP A 27 -6.559 14.999 4.940 1.00 0.00 C ATOM 379 CG ASP A 27 -6.200 16.302 4.253 1.00 0.00 C ATOM 380 OD1 ASP A 27 -7.016 17.245 4.307 1.00 0.00 O ATOM 381 OD2 ASP A 27 -5.102 16.378 3.662 1.00 0.00 O ATOM 0 H ASP A 27 -6.445 14.866 7.748 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.305 15.970 5.731 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.660 14.561 5.375 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.932 14.292 4.199 1.00 0.00 H new ATOM 386 N PRO A 28 -9.624 14.019 6.755 1.00 0.00 N ATOM 387 CA PRO A 28 -10.501 12.871 7.003 1.00 0.00 C ATOM 388 C PRO A 28 -11.012 12.242 5.711 1.00 0.00 C ATOM 389 O PRO A 28 -11.277 11.042 5.656 1.00 0.00 O ATOM 390 CB PRO A 28 -11.660 13.475 7.799 1.00 0.00 C ATOM 391 CG PRO A 28 -11.682 14.911 7.405 1.00 0.00 C ATOM 392 CD PRO A 28 -10.250 15.292 7.148 1.00 0.00 C ATOM 0 HA PRO A 28 -9.982 12.067 7.524 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -12.603 12.984 7.559 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.505 13.361 8.872 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.292 15.062 6.514 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.114 15.526 8.195 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.169 16.040 6.360 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.780 15.713 8.037 1.00 0.00 H new ATOM 400 N ALA A 29 -11.149 13.062 4.673 1.00 0.00 N ATOM 401 CA ALA A 29 -11.627 12.585 3.381 1.00 0.00 C ATOM 402 C ALA A 29 -10.736 11.470 2.844 1.00 0.00 C ATOM 403 O ALA A 29 -11.224 10.438 2.384 1.00 0.00 O ATOM 404 CB ALA A 29 -11.694 13.735 2.387 1.00 0.00 C ATOM 0 H ALA A 29 -10.936 14.059 4.702 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.629 12.179 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.052 13.365 1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.377 14.499 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.701 14.166 2.262 1.00 0.00 H new ATOM 410 N THR A 30 -9.425 11.685 2.904 1.00 0.00 N ATOM 411 CA THR A 30 -8.466 10.699 2.422 1.00 0.00 C ATOM 412 C THR A 30 -8.547 9.411 3.234 1.00 0.00 C ATOM 413 O THR A 30 -8.745 8.329 2.681 1.00 0.00 O ATOM 414 CB THR A 30 -7.026 11.241 2.482 1.00 0.00 C ATOM 415 OG1 THR A 30 -6.924 12.447 1.717 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.038 10.213 1.950 1.00 0.00 C ATOM 0 H THR A 30 -9.004 12.534 3.282 1.00 0.00 H new ATOM 0 HA THR A 30 -8.724 10.488 1.384 1.00 0.00 H new ATOM 0 HB THR A 30 -6.784 11.450 3.524 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.006 12.786 1.762 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.028 10.618 2.002 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.097 9.306 2.552 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.281 9.977 0.914 1.00 0.00 H new ATOM 424 N TYR A 31 -8.393 9.535 4.547 1.00 0.00 N ATOM 425 CA TYR A 31 -8.446 8.379 5.435 1.00 0.00 C ATOM 426 C TYR A 31 -9.698 7.548 5.172 1.00 0.00 C ATOM 427 O TYR A 31 -9.633 6.323 5.072 1.00 0.00 O ATOM 428 CB TYR A 31 -8.418 8.831 6.896 1.00 0.00 C ATOM 429 CG TYR A 31 -8.146 7.708 7.872 1.00 0.00 C ATOM 430 CD1 TYR A 31 -7.115 6.804 7.651 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.920 7.553 9.015 1.00 0.00 C ATOM 432 CE1 TYR A 31 -6.863 5.776 8.539 1.00 0.00 C ATOM 433 CE2 TYR A 31 -8.675 6.529 9.910 1.00 0.00 C ATOM 434 CZ TYR A 31 -7.646 5.643 9.667 1.00 0.00 C ATOM 435 OH TYR A 31 -7.398 4.622 10.555 1.00 0.00 O ATOM 0 H TYR A 31 -8.230 10.424 5.020 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.572 7.759 5.236 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.653 9.598 7.016 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.374 9.293 7.143 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.499 6.906 6.770 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.727 8.245 9.207 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.058 5.081 8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.286 6.423 10.795 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.038 4.670 11.296 1.00 0.00 H new ATOM 445 N ASN A 32 -10.837 8.224 5.061 1.00 0.00 N ATOM 446 CA ASN A 32 -12.105 7.549 4.810 1.00 0.00 C ATOM 447 C ASN A 32 -11.974 6.557 3.658 1.00 0.00 C ATOM 448 O ASN A 32 -12.342 5.390 3.786 1.00 0.00 O ATOM 449 CB ASN A 32 -13.197 8.573 4.494 1.00 0.00 C ATOM 450 CG ASN A 32 -13.461 9.514 5.654 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.104 9.224 6.796 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.089 10.647 5.365 1.00 0.00 N ATOM 0 H ASN A 32 -10.908 9.238 5.141 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.381 6.999 5.710 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.905 9.153 3.619 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.118 8.050 4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.294 11.319 6.104 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.366 10.846 4.404 1.00 0.00 H new ATOM 459 N GLY A 33 -11.446 7.030 2.533 1.00 0.00 N ATOM 460 CA GLY A 33 -11.276 6.171 1.376 1.00 0.00 C ATOM 461 C GLY A 33 -10.409 4.963 1.672 1.00 0.00 C ATOM 462 O GLY A 33 -10.680 3.863 1.191 1.00 0.00 O ATOM 0 H GLY A 33 -11.133 7.992 2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.254 5.836 1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.829 6.745 0.564 1.00 0.00 H new ATOM 466 N PHE A 34 -9.363 5.168 2.465 1.00 0.00 N ATOM 467 CA PHE A 34 -8.452 4.087 2.823 1.00 0.00 C ATOM 468 C PHE A 34 -9.163 3.035 3.669 1.00 0.00 C ATOM 469 O PHE A 34 -8.723 1.887 3.752 1.00 0.00 O ATOM 470 CB PHE A 34 -7.245 4.640 3.585 1.00 0.00 C ATOM 471 CG PHE A 34 -6.210 3.599 3.904 1.00 0.00 C ATOM 472 CD1 PHE A 34 -5.581 2.895 2.890 1.00 0.00 C ATOM 473 CD2 PHE A 34 -5.866 3.326 5.218 1.00 0.00 C ATOM 474 CE1 PHE A 34 -4.629 1.937 3.181 1.00 0.00 C ATOM 475 CE2 PHE A 34 -4.914 2.369 5.515 1.00 0.00 C ATOM 476 CZ PHE A 34 -4.294 1.674 4.495 1.00 0.00 C ATOM 0 H PHE A 34 -9.125 6.072 2.872 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.107 3.616 1.903 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -6.783 5.431 2.994 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.589 5.096 4.514 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.838 3.097 1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.347 3.867 6.019 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.147 1.394 2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.655 2.165 6.543 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.549 0.927 4.724 1.00 0.00 H new ATOM 486 N LEU A 35 -10.264 3.433 4.297 1.00 0.00 N ATOM 487 CA LEU A 35 -11.037 2.526 5.138 1.00 0.00 C ATOM 488 C LEU A 35 -12.141 1.846 4.334 1.00 0.00 C ATOM 489 O LEU A 35 -12.491 0.696 4.594 1.00 0.00 O ATOM 490 CB LEU A 35 -11.644 3.285 6.318 1.00 0.00 C ATOM 491 CG LEU A 35 -10.652 3.837 7.343 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.305 4.918 8.191 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.116 2.717 8.223 1.00 0.00 C ATOM 0 H LEU A 35 -10.642 4.379 4.240 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.363 1.758 5.517 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.231 4.116 5.926 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.337 2.620 6.834 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.815 4.283 6.806 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.584 5.298 8.914 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.639 5.733 7.548 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.161 4.499 8.719 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.412 3.128 8.946 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.943 2.242 8.751 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.609 1.978 7.603 1.00 0.00 H new ATOM 505 N GLU A 36 -12.682 2.566 3.356 1.00 0.00 N ATOM 506 CA GLU A 36 -13.745 2.030 2.514 1.00 0.00 C ATOM 507 C GLU A 36 -13.205 0.958 1.572 1.00 0.00 C ATOM 508 O GLU A 36 -13.971 0.244 0.923 1.00 0.00 O ATOM 509 CB GLU A 36 -14.399 3.153 1.705 1.00 0.00 C ATOM 510 CG GLU A 36 -13.760 3.375 0.344 1.00 0.00 C ATOM 511 CD GLU A 36 -14.525 4.372 -0.504 1.00 0.00 C ATOM 512 OE1 GLU A 36 -15.284 5.180 0.072 1.00 0.00 O ATOM 513 OE2 GLU A 36 -14.364 4.346 -1.742 1.00 0.00 O ATOM 0 H GLU A 36 -12.402 3.520 3.128 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.493 1.575 3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -15.455 2.923 1.568 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -14.347 4.079 2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.738 3.728 0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.701 2.424 -0.185 1.00 0.00 H new ATOM 520 N ILE A 37 -11.883 0.852 1.502 1.00 0.00 N ATOM 521 CA ILE A 37 -11.240 -0.133 0.640 1.00 0.00 C ATOM 522 C ILE A 37 -10.950 -1.422 1.400 1.00 0.00 C ATOM 523 O ILE A 37 -11.028 -2.516 0.840 1.00 0.00 O ATOM 524 CB ILE A 37 -9.925 0.409 0.050 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.183 1.703 -0.725 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.280 -0.634 -0.851 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.001 2.647 -0.734 1.00 0.00 C ATOM 0 H ILE A 37 -11.236 1.436 2.032 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.935 -0.342 -0.173 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.240 0.628 0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.448 1.455 -1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.042 2.213 -0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.351 -0.237 -1.261 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.066 -1.533 -0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.960 -0.881 -1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.255 3.543 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.749 2.925 0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.146 2.155 -1.197 1.00 0.00 H new ATOM 539 N MET A 38 -10.618 -1.287 2.680 1.00 0.00 N ATOM 540 CA MET A 38 -10.319 -2.442 3.518 1.00 0.00 C ATOM 541 C MET A 38 -11.594 -3.202 3.870 1.00 0.00 C ATOM 542 O MET A 38 -11.567 -4.415 4.084 1.00 0.00 O ATOM 543 CB MET A 38 -9.606 -2.000 4.798 1.00 0.00 C ATOM 544 CG MET A 38 -8.182 -1.522 4.565 1.00 0.00 C ATOM 545 SD MET A 38 -6.975 -2.856 4.677 1.00 0.00 S ATOM 546 CE MET A 38 -7.335 -3.766 3.176 1.00 0.00 C ATOM 0 H MET A 38 -10.549 -0.389 3.159 1.00 0.00 H new ATOM 0 HA MET A 38 -9.663 -3.107 2.956 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.178 -1.198 5.265 1.00 0.00 H new ATOM 0 HB3 MET A 38 -9.591 -2.832 5.502 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.115 -1.058 3.581 1.00 0.00 H new ATOM 0 HG3 MET A 38 -7.937 -0.753 5.297 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.413 -4.189 2.777 1.00 0.00 H new ATOM 0 HE2 MET A 38 -8.037 -4.570 3.398 1.00 0.00 H new ATOM 0 HE3 MET A 38 -7.775 -3.094 2.439 1.00 0.00 H new ATOM 556 N LYS A 39 -12.710 -2.483 3.929 1.00 0.00 N ATOM 557 CA LYS A 39 -13.995 -3.089 4.254 1.00 0.00 C ATOM 558 C LYS A 39 -14.487 -3.968 3.108 1.00 0.00 C ATOM 559 O LYS A 39 -15.139 -4.988 3.332 1.00 0.00 O ATOM 560 CB LYS A 39 -15.031 -2.005 4.560 1.00 0.00 C ATOM 561 CG LYS A 39 -15.750 -1.485 3.327 1.00 0.00 C ATOM 562 CD LYS A 39 -16.808 -0.457 3.691 1.00 0.00 C ATOM 563 CE LYS A 39 -17.564 0.023 2.461 1.00 0.00 C ATOM 564 NZ LYS A 39 -18.138 -1.111 1.685 1.00 0.00 N ATOM 0 H LYS A 39 -12.750 -1.479 3.756 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.861 -3.714 5.137 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.767 -2.404 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.536 -1.172 5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.027 -1.038 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -16.216 -2.317 2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -17.509 -0.891 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -16.337 0.393 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -18.365 0.696 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.892 0.597 1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.870 -0.754 1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -17.385 -1.572 1.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -18.561 -1.800 2.339 1.00 0.00 H new ATOM 578 N GLU A 40 -14.170 -3.566 1.881 1.00 0.00 N ATOM 579 CA GLU A 40 -14.580 -4.319 0.702 1.00 0.00 C ATOM 580 C GLU A 40 -13.951 -5.709 0.697 1.00 0.00 C ATOM 581 O GLU A 40 -14.651 -6.719 0.627 1.00 0.00 O ATOM 582 CB GLU A 40 -14.189 -3.566 -0.572 1.00 0.00 C ATOM 583 CG GLU A 40 -15.056 -2.351 -0.852 1.00 0.00 C ATOM 584 CD GLU A 40 -16.305 -2.695 -1.641 1.00 0.00 C ATOM 585 OE1 GLU A 40 -17.245 -3.263 -1.048 1.00 0.00 O ATOM 586 OE2 GLU A 40 -16.341 -2.394 -2.853 1.00 0.00 O ATOM 0 H GLU A 40 -13.631 -2.724 1.678 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.664 -4.430 0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.149 -3.249 -0.492 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.250 -4.248 -1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.343 -1.889 0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.474 -1.613 -1.404 1.00 0.00 H new ATOM 593 N PHE A 41 -12.625 -5.753 0.773 1.00 0.00 N ATOM 594 CA PHE A 41 -11.900 -7.018 0.777 1.00 0.00 C ATOM 595 C PHE A 41 -12.381 -7.917 1.912 1.00 0.00 C ATOM 596 O PHE A 41 -12.621 -9.109 1.717 1.00 0.00 O ATOM 597 CB PHE A 41 -10.397 -6.769 0.910 1.00 0.00 C ATOM 598 CG PHE A 41 -9.575 -8.025 0.870 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.348 -8.758 2.024 1.00 0.00 C ATOM 600 CD2 PHE A 41 -9.029 -8.474 -0.322 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.591 -9.914 1.990 1.00 0.00 C ATOM 602 CE2 PHE A 41 -8.272 -9.630 -0.362 1.00 0.00 C ATOM 603 CZ PHE A 41 -8.054 -10.351 0.795 1.00 0.00 C ATOM 0 H PHE A 41 -12.030 -4.926 0.833 1.00 0.00 H new ATOM 0 HA PHE A 41 -12.095 -7.522 -0.170 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -10.074 -6.107 0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.205 -6.248 1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.767 -8.422 2.961 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -9.197 -7.914 -1.230 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.420 -10.475 2.897 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.852 -9.969 -1.297 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.464 -11.255 0.766 1.00 0.00 H new ATOM 613 N LYS A 42 -12.520 -7.337 3.100 1.00 0.00 N ATOM 614 CA LYS A 42 -12.972 -8.083 4.268 1.00 0.00 C ATOM 615 C LYS A 42 -14.329 -8.731 4.008 1.00 0.00 C ATOM 616 O LYS A 42 -14.649 -9.772 4.580 1.00 0.00 O ATOM 617 CB LYS A 42 -13.061 -7.160 5.485 1.00 0.00 C ATOM 618 CG LYS A 42 -13.123 -7.902 6.809 1.00 0.00 C ATOM 619 CD LYS A 42 -13.694 -7.028 7.912 1.00 0.00 C ATOM 620 CE LYS A 42 -15.214 -6.995 7.866 1.00 0.00 C ATOM 621 NZ LYS A 42 -15.719 -5.895 6.998 1.00 0.00 N ATOM 0 H LYS A 42 -12.326 -6.352 3.279 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.245 -8.870 4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.197 -6.496 5.491 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.946 -6.531 5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.737 -8.796 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.123 -8.234 7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -13.366 -7.403 8.881 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.304 -6.015 7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.587 -7.950 7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.605 -6.870 8.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.449 -5.358 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.933 -5.261 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -16.127 -6.297 6.130 1.00 0.00 H new ATOM 635 N SER A 43 -15.120 -8.108 3.141 1.00 0.00 N ATOM 636 CA SER A 43 -16.443 -8.622 2.807 1.00 0.00 C ATOM 637 C SER A 43 -16.407 -9.405 1.498 1.00 0.00 C ATOM 638 O SER A 43 -17.411 -9.500 0.793 1.00 0.00 O ATOM 639 CB SER A 43 -17.449 -7.474 2.701 1.00 0.00 C ATOM 640 OG SER A 43 -17.941 -7.108 3.978 1.00 0.00 O ATOM 0 H SER A 43 -14.868 -7.246 2.657 1.00 0.00 H new ATOM 0 HA SER A 43 -16.755 -9.296 3.605 1.00 0.00 H new ATOM 0 HB2 SER A 43 -16.975 -6.613 2.230 1.00 0.00 H new ATOM 0 HB3 SER A 43 -18.279 -7.771 2.060 1.00 0.00 H new ATOM 0 HG SER A 43 -18.581 -6.372 3.883 1.00 0.00 H new ATOM 646 N GLN A 44 -15.243 -9.962 1.181 1.00 0.00 N ATOM 647 CA GLN A 44 -15.075 -10.735 -0.044 1.00 0.00 C ATOM 648 C GLN A 44 -15.578 -9.955 -1.254 1.00 0.00 C ATOM 649 O GLN A 44 -16.245 -10.508 -2.128 1.00 0.00 O ATOM 650 CB GLN A 44 -15.819 -12.068 0.064 1.00 0.00 C ATOM 651 CG GLN A 44 -15.390 -12.910 1.254 1.00 0.00 C ATOM 652 CD GLN A 44 -15.586 -14.395 1.020 1.00 0.00 C ATOM 653 OE1 GLN A 44 -16.697 -14.851 0.748 1.00 0.00 O ATOM 654 NE2 GLN A 44 -14.505 -15.158 1.125 1.00 0.00 N ATOM 0 H GLN A 44 -14.403 -9.893 1.755 1.00 0.00 H new ATOM 0 HA GLN A 44 -14.011 -10.930 -0.178 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.889 -11.873 0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -15.659 -12.639 -0.851 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -14.340 -12.716 1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -15.959 -12.606 2.133 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.604 -14.737 1.352 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.575 -16.165 0.978 1.00 0.00 H new ATOM 663 N SER A 45 -15.255 -8.667 -1.297 1.00 0.00 N ATOM 664 CA SER A 45 -15.677 -7.809 -2.398 1.00 0.00 C ATOM 665 C SER A 45 -14.558 -7.649 -3.422 1.00 0.00 C ATOM 666 O SER A 45 -14.775 -7.806 -4.624 1.00 0.00 O ATOM 667 CB SER A 45 -16.100 -6.437 -1.870 1.00 0.00 C ATOM 668 OG SER A 45 -17.178 -6.552 -0.956 1.00 0.00 O ATOM 0 H SER A 45 -14.702 -8.194 -0.582 1.00 0.00 H new ATOM 0 HA SER A 45 -16.529 -8.281 -2.887 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.254 -5.956 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.392 -5.798 -2.703 1.00 0.00 H new ATOM 0 HG SER A 45 -16.827 -6.658 -0.047 1.00 0.00 H new ATOM 674 N ILE A 46 -13.361 -7.335 -2.938 1.00 0.00 N ATOM 675 CA ILE A 46 -12.208 -7.154 -3.810 1.00 0.00 C ATOM 676 C ILE A 46 -11.161 -8.237 -3.568 1.00 0.00 C ATOM 677 O ILE A 46 -11.195 -8.931 -2.552 1.00 0.00 O ATOM 678 CB ILE A 46 -11.558 -5.773 -3.606 1.00 0.00 C ATOM 679 CG1 ILE A 46 -11.069 -5.623 -2.164 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.544 -4.668 -3.954 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.388 -4.300 -1.892 1.00 0.00 C ATOM 0 H ILE A 46 -13.165 -7.201 -1.946 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.573 -7.226 -4.835 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.699 -5.690 -4.271 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.917 -5.732 -1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.375 -6.433 -1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -12.070 -3.698 -3.805 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.849 -4.767 -4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.420 -4.747 -3.311 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.067 -4.263 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.520 -4.197 -2.543 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.085 -3.485 -2.086 1.00 0.00 H new ATOM 693 N ASP A 47 -10.231 -8.373 -4.507 1.00 0.00 N ATOM 694 CA ASP A 47 -9.171 -9.369 -4.395 1.00 0.00 C ATOM 695 C ASP A 47 -7.881 -8.734 -3.885 1.00 0.00 C ATOM 696 O ASP A 47 -7.841 -7.542 -3.578 1.00 0.00 O ATOM 697 CB ASP A 47 -8.926 -10.037 -5.748 1.00 0.00 C ATOM 698 CG ASP A 47 -10.161 -10.734 -6.283 1.00 0.00 C ATOM 699 OD1 ASP A 47 -11.143 -10.034 -6.608 1.00 0.00 O ATOM 700 OD2 ASP A 47 -10.147 -11.979 -6.376 1.00 0.00 O ATOM 0 H ASP A 47 -10.189 -7.806 -5.354 1.00 0.00 H new ATOM 0 HA ASP A 47 -9.490 -10.125 -3.678 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.597 -9.286 -6.466 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.117 -10.761 -5.651 1.00 0.00 H new ATOM 705 N THR A 48 -6.827 -9.539 -3.796 1.00 0.00 N ATOM 706 CA THR A 48 -5.535 -9.057 -3.322 1.00 0.00 C ATOM 707 C THR A 48 -5.077 -7.839 -4.116 1.00 0.00 C ATOM 708 O THR A 48 -4.837 -6.764 -3.567 1.00 0.00 O ATOM 709 CB THR A 48 -4.457 -10.153 -3.417 1.00 0.00 C ATOM 710 OG1 THR A 48 -4.410 -10.901 -2.196 1.00 0.00 O ATOM 711 CG2 THR A 48 -3.091 -9.546 -3.698 1.00 0.00 C ATOM 0 H THR A 48 -6.842 -10.528 -4.046 1.00 0.00 H new ATOM 0 HA THR A 48 -5.667 -8.777 -2.277 1.00 0.00 H new ATOM 0 HB THR A 48 -4.718 -10.818 -4.241 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.723 -11.597 -2.265 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.346 -10.339 -3.761 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.122 -9.002 -4.642 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.825 -8.861 -2.893 1.00 0.00 H new ATOM 719 N PRO A 49 -4.952 -8.009 -5.441 1.00 0.00 N ATOM 720 CA PRO A 49 -4.523 -6.933 -6.340 1.00 0.00 C ATOM 721 C PRO A 49 -5.576 -5.840 -6.480 1.00 0.00 C ATOM 722 O PRO A 49 -5.362 -4.842 -7.167 1.00 0.00 O ATOM 723 CB PRO A 49 -4.315 -7.650 -7.676 1.00 0.00 C ATOM 724 CG PRO A 49 -5.202 -8.845 -7.608 1.00 0.00 C ATOM 725 CD PRO A 49 -5.221 -9.263 -6.164 1.00 0.00 C ATOM 0 HA PRO A 49 -3.633 -6.423 -5.971 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.581 -7.007 -8.515 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.273 -7.938 -7.812 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.206 -8.606 -7.959 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.825 -9.648 -8.242 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.183 -9.690 -5.882 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.463 -10.018 -5.954 1.00 0.00 H new ATOM 733 N GLY A 50 -6.716 -6.034 -5.823 1.00 0.00 N ATOM 734 CA GLY A 50 -7.786 -5.056 -5.888 1.00 0.00 C ATOM 735 C GLY A 50 -7.620 -3.947 -4.868 1.00 0.00 C ATOM 736 O GLY A 50 -7.833 -2.774 -5.174 1.00 0.00 O ATOM 0 H GLY A 50 -6.917 -6.851 -5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.819 -4.624 -6.888 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.741 -5.555 -5.725 1.00 0.00 H new ATOM 740 N VAL A 51 -7.239 -4.318 -3.649 1.00 0.00 N ATOM 741 CA VAL A 51 -7.045 -3.346 -2.580 1.00 0.00 C ATOM 742 C VAL A 51 -5.836 -2.459 -2.856 1.00 0.00 C ATOM 743 O VAL A 51 -5.620 -1.457 -2.174 1.00 0.00 O ATOM 744 CB VAL A 51 -6.859 -4.040 -1.217 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.469 -4.649 -1.114 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.106 -3.059 -0.082 1.00 0.00 C ATOM 0 H VAL A 51 -7.059 -5.285 -3.378 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.943 -2.730 -2.546 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.589 -4.845 -1.136 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.356 -5.135 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.335 -5.385 -1.907 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.719 -3.864 -1.216 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.970 -3.566 0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.401 -2.231 -0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.124 -2.675 -0.148 1.00 0.00 H new ATOM 756 N ILE A 52 -5.051 -2.835 -3.860 1.00 0.00 N ATOM 757 CA ILE A 52 -3.864 -2.073 -4.227 1.00 0.00 C ATOM 758 C ILE A 52 -4.203 -0.977 -5.231 1.00 0.00 C ATOM 759 O ILE A 52 -3.809 0.177 -5.063 1.00 0.00 O ATOM 760 CB ILE A 52 -2.774 -2.981 -4.824 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.377 -4.067 -3.821 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.560 -2.158 -5.229 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.581 -5.196 -4.436 1.00 0.00 C ATOM 0 H ILE A 52 -5.216 -3.662 -4.433 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.485 -1.619 -3.311 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.174 -3.464 -5.715 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.791 -3.614 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.279 -4.476 -3.364 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.799 -2.815 -5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.854 -1.419 -5.975 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.157 -1.649 -4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.335 -5.928 -3.667 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.172 -5.675 -5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.662 -4.800 -4.868 1.00 0.00 H new ATOM 775 N ARG A 53 -4.939 -1.346 -6.275 1.00 0.00 N ATOM 776 CA ARG A 53 -5.332 -0.394 -7.307 1.00 0.00 C ATOM 777 C ARG A 53 -6.194 0.720 -6.719 1.00 0.00 C ATOM 778 O ARG A 53 -6.328 1.792 -7.310 1.00 0.00 O ATOM 779 CB ARG A 53 -6.095 -1.107 -8.425 1.00 0.00 C ATOM 780 CG ARG A 53 -7.577 -1.284 -8.134 1.00 0.00 C ATOM 781 CD ARG A 53 -8.272 -2.065 -9.239 1.00 0.00 C ATOM 782 NE ARG A 53 -7.956 -3.490 -9.184 1.00 0.00 N ATOM 783 CZ ARG A 53 -8.496 -4.393 -9.995 1.00 0.00 C ATOM 784 NH1 ARG A 53 -9.372 -4.022 -10.918 1.00 0.00 N ATOM 785 NH2 ARG A 53 -8.158 -5.672 -9.883 1.00 0.00 N ATOM 0 H ARG A 53 -5.275 -2.297 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.426 0.050 -7.720 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.980 -0.542 -9.350 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.647 -2.086 -8.592 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.703 -1.804 -7.185 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -8.047 -0.307 -8.027 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -9.350 -1.929 -9.156 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.974 -1.665 -10.208 1.00 0.00 H new ATOM 0 HE ARG A 53 -7.285 -3.809 -8.485 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.634 -3.040 -11.007 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.784 -4.718 -11.539 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.484 -5.961 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -8.573 -6.365 -10.506 1.00 0.00 H new ATOM 799 N ARG A 54 -6.776 0.458 -5.553 1.00 0.00 N ATOM 800 CA ARG A 54 -7.626 1.437 -4.887 1.00 0.00 C ATOM 801 C ARG A 54 -6.792 2.393 -4.039 1.00 0.00 C ATOM 802 O ARG A 54 -6.998 3.607 -4.067 1.00 0.00 O ATOM 803 CB ARG A 54 -8.662 0.732 -4.010 1.00 0.00 C ATOM 804 CG ARG A 54 -9.852 0.194 -4.787 1.00 0.00 C ATOM 805 CD ARG A 54 -10.917 1.261 -4.984 1.00 0.00 C ATOM 806 NE ARG A 54 -10.581 2.174 -6.073 1.00 0.00 N ATOM 807 CZ ARG A 54 -11.177 3.347 -6.259 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.133 3.747 -5.433 1.00 0.00 N ATOM 809 NH2 ARG A 54 -10.816 4.123 -7.274 1.00 0.00 N ATOM 0 H ARG A 54 -6.674 -0.424 -5.050 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.142 2.014 -5.654 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.180 -0.092 -3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.019 1.429 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.518 -0.172 -5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.281 -0.656 -4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.874 0.784 -5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.038 1.827 -4.060 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.849 1.896 -6.727 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.413 3.154 -4.652 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.589 4.648 -5.578 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.081 3.819 -7.912 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.274 5.023 -7.416 1.00 0.00 H new ATOM 823 N VAL A 55 -5.849 1.838 -3.284 1.00 0.00 N ATOM 824 CA VAL A 55 -4.984 2.640 -2.428 1.00 0.00 C ATOM 825 C VAL A 55 -4.069 3.536 -3.256 1.00 0.00 C ATOM 826 O VAL A 55 -3.839 4.695 -2.910 1.00 0.00 O ATOM 827 CB VAL A 55 -4.121 1.752 -1.512 1.00 0.00 C ATOM 828 CG1 VAL A 55 -2.962 2.549 -0.933 1.00 0.00 C ATOM 829 CG2 VAL A 55 -4.970 1.148 -0.403 1.00 0.00 C ATOM 0 H VAL A 55 -5.665 0.835 -3.248 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.636 3.260 -1.812 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.709 0.938 -2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.364 1.905 -0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.341 2.929 -1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.350 3.385 -0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.345 0.523 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.412 1.947 0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.762 0.541 -0.841 1.00 0.00 H new ATOM 839 N SER A 56 -3.551 2.991 -4.352 1.00 0.00 N ATOM 840 CA SER A 56 -2.659 3.740 -5.229 1.00 0.00 C ATOM 841 C SER A 56 -3.298 5.057 -5.658 1.00 0.00 C ATOM 842 O SER A 56 -2.652 6.104 -5.651 1.00 0.00 O ATOM 843 CB SER A 56 -2.304 2.907 -6.462 1.00 0.00 C ATOM 844 OG SER A 56 -1.493 3.645 -7.360 1.00 0.00 O ATOM 0 H SER A 56 -3.734 2.034 -4.654 1.00 0.00 H new ATOM 0 HA SER A 56 -1.747 3.962 -4.675 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.781 2.002 -6.155 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.217 2.592 -6.967 1.00 0.00 H new ATOM 0 HG SER A 56 -1.279 3.090 -8.139 1.00 0.00 H new ATOM 850 N GLN A 57 -4.572 4.995 -6.032 1.00 0.00 N ATOM 851 CA GLN A 57 -5.299 6.183 -6.466 1.00 0.00 C ATOM 852 C GLN A 57 -5.597 7.100 -5.284 1.00 0.00 C ATOM 853 O GLN A 57 -5.539 8.324 -5.405 1.00 0.00 O ATOM 854 CB GLN A 57 -6.604 5.783 -7.158 1.00 0.00 C ATOM 855 CG GLN A 57 -6.395 5.097 -8.498 1.00 0.00 C ATOM 856 CD GLN A 57 -5.865 6.040 -9.560 1.00 0.00 C ATOM 857 OE1 GLN A 57 -6.359 7.157 -9.718 1.00 0.00 O ATOM 858 NE2 GLN A 57 -4.853 5.594 -10.296 1.00 0.00 N ATOM 0 H GLN A 57 -5.122 4.136 -6.043 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.672 6.725 -7.174 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -7.165 5.117 -6.502 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.215 6.673 -7.306 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.698 4.268 -8.373 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.340 4.671 -8.835 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.474 4.661 -10.131 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.455 6.184 -11.026 1.00 0.00 H new ATOM 867 N LEU A 58 -5.917 6.501 -4.142 1.00 0.00 N ATOM 868 CA LEU A 58 -6.225 7.264 -2.938 1.00 0.00 C ATOM 869 C LEU A 58 -5.031 8.112 -2.511 1.00 0.00 C ATOM 870 O LEU A 58 -5.167 9.309 -2.256 1.00 0.00 O ATOM 871 CB LEU A 58 -6.627 6.321 -1.802 1.00 0.00 C ATOM 872 CG LEU A 58 -6.797 6.963 -0.425 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.986 7.911 -0.421 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.960 5.894 0.646 1.00 0.00 C ATOM 0 H LEU A 58 -5.970 5.489 -4.025 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.059 7.929 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.565 5.837 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.874 5.536 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.899 7.539 -0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.091 8.358 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.828 8.696 -1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.893 7.359 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.080 6.370 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.840 5.290 0.426 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.077 5.256 0.660 1.00 0.00 H new ATOM 886 N PHE A 59 -3.862 7.485 -2.437 1.00 0.00 N ATOM 887 CA PHE A 59 -2.644 8.182 -2.042 1.00 0.00 C ATOM 888 C PHE A 59 -1.812 8.558 -3.265 1.00 0.00 C ATOM 889 O PHE A 59 -0.582 8.595 -3.205 1.00 0.00 O ATOM 890 CB PHE A 59 -1.816 7.311 -1.096 1.00 0.00 C ATOM 891 CG PHE A 59 -2.581 6.838 0.107 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.568 7.629 0.672 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.314 5.601 0.672 1.00 0.00 C ATOM 894 CE1 PHE A 59 -4.273 7.196 1.779 1.00 0.00 C ATOM 895 CE2 PHE A 59 -3.016 5.163 1.779 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.998 5.961 2.332 1.00 0.00 C ATOM 0 H PHE A 59 -3.732 6.495 -2.646 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.931 9.097 -1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.444 6.445 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.945 7.876 -0.764 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.789 8.595 0.243 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.548 4.972 0.242 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -5.039 7.823 2.211 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.797 4.198 2.211 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.550 5.620 3.195 1.00 0.00 H new ATOM 906 N HIS A 60 -2.491 8.834 -4.374 1.00 0.00 N ATOM 907 CA HIS A 60 -1.815 9.207 -5.611 1.00 0.00 C ATOM 908 C HIS A 60 -0.773 10.291 -5.356 1.00 0.00 C ATOM 909 O HIS A 60 0.277 10.318 -5.998 1.00 0.00 O ATOM 910 CB HIS A 60 -2.831 9.693 -6.645 1.00 0.00 C ATOM 911 CG HIS A 60 -3.510 10.972 -6.263 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.727 12.004 -7.152 1.00 0.00 N ATOM 913 CD2 HIS A 60 -4.022 11.383 -5.079 1.00 0.00 C ATOM 914 CE1 HIS A 60 -4.342 12.994 -6.531 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.533 12.643 -5.272 1.00 0.00 N ATOM 0 H HIS A 60 -3.508 8.806 -4.441 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.307 8.324 -5.999 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.326 9.831 -7.601 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.586 8.920 -6.792 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.028 10.824 -4.155 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.639 13.932 -6.977 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.986 13.215 -4.559 1.00 0.00 H new ATOM 924 N GLU A 61 -1.071 11.182 -4.416 1.00 0.00 N ATOM 925 CA GLU A 61 -0.160 12.269 -4.078 1.00 0.00 C ATOM 926 C GLU A 61 0.989 11.766 -3.208 1.00 0.00 C ATOM 927 O GLU A 61 2.093 12.311 -3.241 1.00 0.00 O ATOM 928 CB GLU A 61 -0.911 13.388 -3.354 1.00 0.00 C ATOM 929 CG GLU A 61 -1.817 14.201 -4.263 1.00 0.00 C ATOM 930 CD GLU A 61 -1.041 15.049 -5.252 1.00 0.00 C ATOM 931 OE1 GLU A 61 -0.495 16.094 -4.838 1.00 0.00 O ATOM 932 OE2 GLU A 61 -0.979 14.669 -6.440 1.00 0.00 O ATOM 0 H GLU A 61 -1.936 11.173 -3.875 1.00 0.00 H new ATOM 0 HA GLU A 61 0.255 12.662 -5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.509 12.953 -2.553 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.188 14.055 -2.885 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -2.478 13.527 -4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.451 14.847 -3.655 1.00 0.00 H new ATOM 939 N HIS A 62 0.720 10.723 -2.429 1.00 0.00 N ATOM 940 CA HIS A 62 1.730 10.145 -1.550 1.00 0.00 C ATOM 941 C HIS A 62 2.215 8.803 -2.088 1.00 0.00 C ATOM 942 O HIS A 62 1.731 7.739 -1.699 1.00 0.00 O ATOM 943 CB HIS A 62 1.167 9.969 -0.139 1.00 0.00 C ATOM 944 CG HIS A 62 0.690 11.247 0.480 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.310 11.837 1.561 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.352 12.050 0.161 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.668 12.946 1.882 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.344 13.099 1.048 1.00 0.00 N ATOM 0 H HIS A 62 -0.189 10.261 -2.389 1.00 0.00 H new ATOM 0 HA HIS A 62 2.578 10.829 -1.512 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.339 9.260 -0.173 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.936 9.531 0.498 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.058 11.895 -0.641 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.927 13.614 2.690 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.011 13.870 1.060 1.00 0.00 H new ATOM 957 N PRO A 63 3.193 8.850 -3.004 1.00 0.00 N ATOM 958 CA PRO A 63 3.765 7.647 -3.615 1.00 0.00 C ATOM 959 C PRO A 63 4.596 6.834 -2.628 1.00 0.00 C ATOM 960 O PRO A 63 4.715 5.616 -2.758 1.00 0.00 O ATOM 961 CB PRO A 63 4.653 8.203 -4.731 1.00 0.00 C ATOM 962 CG PRO A 63 5.007 9.579 -4.283 1.00 0.00 C ATOM 963 CD PRO A 63 3.817 10.083 -3.514 1.00 0.00 C ATOM 0 HA PRO A 63 2.993 6.963 -3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.544 7.591 -4.870 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.126 8.221 -5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 63 5.900 9.568 -3.658 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.222 10.224 -5.135 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.115 10.748 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.135 10.644 -4.152 1.00 0.00 H new ATOM 971 N ASP A 64 5.167 7.516 -1.642 1.00 0.00 N ATOM 972 CA ASP A 64 5.986 6.857 -0.631 1.00 0.00 C ATOM 973 C ASP A 64 5.166 5.836 0.152 1.00 0.00 C ATOM 974 O ASP A 64 5.680 4.796 0.566 1.00 0.00 O ATOM 975 CB ASP A 64 6.585 7.890 0.325 1.00 0.00 C ATOM 976 CG ASP A 64 7.757 7.339 1.113 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.666 6.751 0.491 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.764 7.495 2.352 1.00 0.00 O ATOM 0 H ASP A 64 5.078 8.525 -1.521 1.00 0.00 H new ATOM 0 HA ASP A 64 6.795 6.333 -1.140 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.911 8.761 -0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.814 8.231 1.016 1.00 0.00 H new ATOM 983 N LEU A 65 3.888 6.140 0.352 1.00 0.00 N ATOM 984 CA LEU A 65 2.996 5.250 1.087 1.00 0.00 C ATOM 985 C LEU A 65 2.562 4.075 0.216 1.00 0.00 C ATOM 986 O LEU A 65 2.538 2.930 0.669 1.00 0.00 O ATOM 987 CB LEU A 65 1.767 6.018 1.577 1.00 0.00 C ATOM 988 CG LEU A 65 1.962 6.862 2.837 1.00 0.00 C ATOM 989 CD1 LEU A 65 0.923 7.970 2.903 1.00 0.00 C ATOM 990 CD2 LEU A 65 1.892 5.987 4.080 1.00 0.00 C ATOM 0 H LEU A 65 3.447 6.996 0.016 1.00 0.00 H new ATOM 0 HA LEU A 65 3.539 4.860 1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.428 6.673 0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.966 5.302 1.764 1.00 0.00 H new ATOM 0 HG LEU A 65 2.950 7.321 2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.077 8.560 3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.021 8.613 2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.075 7.532 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.033 6.604 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.918 5.500 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.675 5.230 4.036 1.00 0.00 H new ATOM 1002 N ILE A 66 2.221 4.366 -1.035 1.00 0.00 N ATOM 1003 CA ILE A 66 1.791 3.333 -1.969 1.00 0.00 C ATOM 1004 C ILE A 66 2.832 2.224 -2.079 1.00 0.00 C ATOM 1005 O ILE A 66 2.490 1.044 -2.169 1.00 0.00 O ATOM 1006 CB ILE A 66 1.528 3.915 -3.370 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.528 5.070 -3.287 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.017 2.831 -4.307 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.386 5.842 -4.580 1.00 0.00 C ATOM 0 H ILE A 66 2.234 5.308 -1.425 1.00 0.00 H new ATOM 0 HA ILE A 66 0.862 2.919 -1.576 1.00 0.00 H new ATOM 0 HB ILE A 66 2.466 4.300 -3.769 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.447 4.676 -3.000 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.840 5.754 -2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.836 3.258 -5.293 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.761 2.038 -4.386 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.088 2.419 -3.914 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.339 6.645 -4.447 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.351 6.266 -4.858 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.044 5.172 -5.368 1.00 0.00 H new ATOM 1021 N VAL A 67 4.104 2.610 -2.069 1.00 0.00 N ATOM 1022 CA VAL A 67 5.195 1.648 -2.164 1.00 0.00 C ATOM 1023 C VAL A 67 5.411 0.927 -0.838 1.00 0.00 C ATOM 1024 O VAL A 67 5.677 -0.273 -0.808 1.00 0.00 O ATOM 1025 CB VAL A 67 6.510 2.331 -2.584 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.650 1.324 -2.611 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.351 3.004 -3.939 1.00 0.00 C ATOM 0 H VAL A 67 4.404 3.582 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 67 4.911 0.922 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 67 6.752 3.098 -1.848 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.571 1.825 -2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.778 0.892 -1.618 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.420 0.533 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.290 3.482 -4.220 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.085 2.257 -4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.564 3.756 -3.882 1.00 0.00 H new ATOM 1037 N GLY A 68 5.293 1.670 0.259 1.00 0.00 N ATOM 1038 CA GLY A 68 5.477 1.085 1.574 1.00 0.00 C ATOM 1039 C GLY A 68 4.385 0.095 1.927 1.00 0.00 C ATOM 1040 O GLY A 68 4.588 -0.796 2.752 1.00 0.00 O ATOM 0 H GLY A 68 5.073 2.666 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.444 0.583 1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.499 1.878 2.321 1.00 0.00 H new ATOM 1044 N PHE A 69 3.223 0.251 1.302 1.00 0.00 N ATOM 1045 CA PHE A 69 2.093 -0.635 1.556 1.00 0.00 C ATOM 1046 C PHE A 69 2.365 -2.034 1.010 1.00 0.00 C ATOM 1047 O PHE A 69 2.170 -3.031 1.704 1.00 0.00 O ATOM 1048 CB PHE A 69 0.820 -0.067 0.925 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.333 -1.029 0.933 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -1.064 -1.246 2.090 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.687 -1.717 -0.217 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -2.126 -2.131 2.100 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.748 -2.602 -0.213 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.468 -2.810 0.948 1.00 0.00 C ATOM 0 H PHE A 69 3.039 0.983 0.616 1.00 0.00 H new ATOM 0 HA PHE A 69 1.955 -0.706 2.635 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.532 0.838 1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.033 0.224 -0.104 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.801 -0.718 2.994 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.127 -1.559 -1.127 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -2.688 -2.291 3.009 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.014 -3.131 -1.116 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.297 -3.503 0.954 1.00 0.00 H new ATOM 1064 N ASN A 70 2.815 -2.097 -0.239 1.00 0.00 N ATOM 1065 CA ASN A 70 3.113 -3.373 -0.879 1.00 0.00 C ATOM 1066 C ASN A 70 4.326 -4.036 -0.233 1.00 0.00 C ATOM 1067 O ASN A 70 4.239 -5.156 0.271 1.00 0.00 O ATOM 1068 CB ASN A 70 3.366 -3.170 -2.375 1.00 0.00 C ATOM 1069 CG ASN A 70 2.113 -2.754 -3.121 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.188 -3.548 -3.296 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.077 -1.503 -3.566 1.00 0.00 N ATOM 0 H ASN A 70 2.981 -1.280 -0.827 1.00 0.00 H new ATOM 0 HA ASN A 70 2.251 -4.027 -0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.136 -2.410 -2.511 1.00 0.00 H new ATOM 0 HB3 ASN A 70 3.751 -4.095 -2.805 1.00 0.00 H new ATOM 0 HD21 ASN A 70 1.260 -1.166 -4.075 1.00 0.00 H new ATOM 0 HD22 ASN A 70 2.866 -0.879 -3.398 1.00 0.00 H new ATOM 1078 N ALA A 71 5.456 -3.337 -0.252 1.00 0.00 N ATOM 1079 CA ALA A 71 6.685 -3.857 0.334 1.00 0.00 C ATOM 1080 C ALA A 71 6.446 -4.362 1.753 1.00 0.00 C ATOM 1081 O ALA A 71 6.839 -5.476 2.101 1.00 0.00 O ATOM 1082 CB ALA A 71 7.766 -2.786 0.328 1.00 0.00 C ATOM 0 H ALA A 71 5.546 -2.409 -0.667 1.00 0.00 H new ATOM 0 HA ALA A 71 7.019 -4.699 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.679 -3.188 0.768 1.00 0.00 H new ATOM 0 HB2 ALA A 71 7.964 -2.475 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.430 -1.927 0.909 1.00 0.00 H new ATOM 1088 N PHE A 72 5.801 -3.535 2.569 1.00 0.00 N ATOM 1089 CA PHE A 72 5.512 -3.898 3.952 1.00 0.00 C ATOM 1090 C PHE A 72 4.714 -5.197 4.018 1.00 0.00 C ATOM 1091 O PHE A 72 5.221 -6.228 4.463 1.00 0.00 O ATOM 1092 CB PHE A 72 4.736 -2.775 4.644 1.00 0.00 C ATOM 1093 CG PHE A 72 4.257 -3.137 6.021 1.00 0.00 C ATOM 1094 CD1 PHE A 72 5.161 -3.418 7.032 1.00 0.00 C ATOM 1095 CD2 PHE A 72 2.902 -3.197 6.303 1.00 0.00 C ATOM 1096 CE1 PHE A 72 4.722 -3.753 8.299 1.00 0.00 C ATOM 1097 CE2 PHE A 72 2.457 -3.531 7.569 1.00 0.00 C ATOM 1098 CZ PHE A 72 3.369 -3.808 8.568 1.00 0.00 C ATOM 0 H PHE A 72 5.469 -2.610 2.297 1.00 0.00 H new ATOM 0 HA PHE A 72 6.460 -4.048 4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.372 -1.892 4.710 1.00 0.00 H new ATOM 0 HB3 PHE A 72 3.878 -2.505 4.029 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.221 -3.375 6.828 1.00 0.00 H new ATOM 0 HD2 PHE A 72 2.185 -2.980 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 72 5.437 -3.972 9.078 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.398 -3.575 7.776 1.00 0.00 H new ATOM 0 HZ PHE A 72 3.024 -4.067 9.558 1.00 0.00 H new ATOM 1108 N LEU A 73 3.464 -5.140 3.573 1.00 0.00 N ATOM 1109 CA LEU A 73 2.595 -6.311 3.581 1.00 0.00 C ATOM 1110 C LEU A 73 3.397 -7.586 3.339 1.00 0.00 C ATOM 1111 O LEU A 73 4.271 -7.644 2.474 1.00 0.00 O ATOM 1112 CB LEU A 73 1.506 -6.170 2.516 1.00 0.00 C ATOM 1113 CG LEU A 73 0.745 -7.448 2.161 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -0.459 -7.624 3.074 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.311 -7.423 0.703 1.00 0.00 C ATOM 0 H LEU A 73 3.029 -4.295 3.202 1.00 0.00 H new ATOM 0 HA LEU A 73 2.127 -6.379 4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 73 0.787 -5.425 2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 73 1.963 -5.779 1.607 1.00 0.00 H new ATOM 0 HG LEU A 73 1.413 -8.297 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.988 -8.539 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.124 -7.688 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.129 -6.771 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.229 -8.340 0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.339 -6.565 0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.190 -7.346 0.063 1.00 0.00 H new