USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 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 56 SER OG : rot -35:sc= 0.968 USER MOD Set 1.2: A 57 GLN : amide:sc= -0.214 X(o=0.75,f=0.65) USER MOD Single : A 16 TYR OH : rot 38:sc= 0.11 USER MOD Single : A 19 GLN : amide:sc= -0.075 K(o=-0.075,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 101:sc= 1.31 USER MOD Single : A 31 TYR OH : rot 180:sc= -2.64! USER MOD Single : A 32 ASN : amide:sc= 0.961 K(o=0.96,f=-0.01) USER MOD Single : A 38 MET CE :methyl -135:sc= -0.263 (180deg=-1.02) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -4.16! C(o=-4.2!,f=-3.3!) USER MOD Single : A 62 HIS : no HD1:sc= -0.0808 X(o=-0.081,f=0) USER MOD Single : A 70 ASN : amide:sc= 0.569 K(o=0.57,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.078 -0.071 9.863 1.00 0.00 N ATOM 187 CA TYR A 16 1.952 0.812 8.710 1.00 0.00 C ATOM 188 C TYR A 16 0.655 1.612 8.775 1.00 0.00 C ATOM 189 O TYR A 16 0.547 2.693 8.194 1.00 0.00 O ATOM 190 CB TYR A 16 2.000 0.002 7.413 1.00 0.00 C ATOM 191 CG TYR A 16 1.626 0.802 6.185 1.00 0.00 C ATOM 192 CD1 TYR A 16 2.568 1.585 5.529 1.00 0.00 C ATOM 193 CD2 TYR A 16 0.332 0.775 5.682 1.00 0.00 C ATOM 194 CE1 TYR A 16 2.232 2.318 4.408 1.00 0.00 C ATOM 195 CE2 TYR A 16 -0.014 1.503 4.560 1.00 0.00 C ATOM 196 CZ TYR A 16 0.940 2.273 3.927 1.00 0.00 C ATOM 197 OH TYR A 16 0.599 3.001 2.810 1.00 0.00 O ATOM 0 HA TYR A 16 2.789 1.510 8.726 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.005 -0.400 7.282 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.325 -0.849 7.501 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.581 1.621 5.902 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.417 0.174 6.177 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.976 2.923 3.911 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.025 1.470 4.181 1.00 0.00 H new ATOM 0 HH TYR A 16 1.340 2.982 2.168 1.00 0.00 H new ATOM 207 N LEU A 17 -0.329 1.074 9.488 1.00 0.00 N ATOM 208 CA LEU A 17 -1.621 1.736 9.631 1.00 0.00 C ATOM 209 C LEU A 17 -1.476 3.054 10.387 1.00 0.00 C ATOM 210 O LEU A 17 -1.879 4.109 9.897 1.00 0.00 O ATOM 211 CB LEU A 17 -2.606 0.822 10.361 1.00 0.00 C ATOM 212 CG LEU A 17 -4.080 1.219 10.274 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.296 2.604 10.865 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.561 1.171 8.831 1.00 0.00 C ATOM 0 H LEU A 17 -0.257 0.181 9.976 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.005 1.950 8.634 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.498 -0.187 9.963 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.323 0.782 11.413 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.664 0.504 10.854 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.351 2.869 10.794 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.991 2.605 11.911 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.701 3.332 10.313 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.612 1.456 8.788 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.972 1.862 8.228 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.444 0.160 8.442 1.00 0.00 H new ATOM 226 N ASP A 18 -0.897 2.985 11.580 1.00 0.00 N ATOM 227 CA ASP A 18 -0.695 4.172 12.402 1.00 0.00 C ATOM 228 C ASP A 18 -0.137 5.322 11.569 1.00 0.00 C ATOM 229 O ASP A 18 -0.710 6.410 11.534 1.00 0.00 O ATOM 230 CB ASP A 18 0.251 3.861 13.563 1.00 0.00 C ATOM 231 CG ASP A 18 -0.021 4.724 14.779 1.00 0.00 C ATOM 232 OD1 ASP A 18 -1.179 4.740 15.248 1.00 0.00 O ATOM 233 OD2 ASP A 18 0.923 5.384 15.262 1.00 0.00 O ATOM 0 H ASP A 18 -0.559 2.119 12.000 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.662 4.474 12.803 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.152 2.811 13.837 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.281 4.010 13.238 1.00 0.00 H new ATOM 238 N GLN A 19 0.985 5.071 10.901 1.00 0.00 N ATOM 239 CA GLN A 19 1.621 6.086 10.070 1.00 0.00 C ATOM 240 C GLN A 19 0.581 6.868 9.273 1.00 0.00 C ATOM 241 O GLN A 19 0.445 8.081 9.433 1.00 0.00 O ATOM 242 CB GLN A 19 2.629 5.438 9.119 1.00 0.00 C ATOM 243 CG GLN A 19 4.010 5.258 9.726 1.00 0.00 C ATOM 244 CD GLN A 19 4.750 6.570 9.894 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.309 7.611 9.407 1.00 0.00 O ATOM 246 NE2 GLN A 19 5.883 6.527 10.586 1.00 0.00 N ATOM 0 H GLN A 19 1.471 4.175 10.919 1.00 0.00 H new ATOM 0 HA GLN A 19 2.146 6.780 10.726 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.249 4.465 8.808 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.713 6.050 8.221 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.915 4.772 10.697 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.597 4.593 9.093 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.211 5.642 10.972 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.424 7.379 10.731 1.00 0.00 H new ATOM 255 N VAL A 20 -0.150 6.164 8.415 1.00 0.00 N ATOM 256 CA VAL A 20 -1.179 6.792 7.594 1.00 0.00 C ATOM 257 C VAL A 20 -2.088 7.680 8.435 1.00 0.00 C ATOM 258 O VAL A 20 -2.292 8.853 8.122 1.00 0.00 O ATOM 259 CB VAL A 20 -2.037 5.739 6.867 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.098 6.414 6.011 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.159 4.827 6.023 1.00 0.00 C ATOM 0 H VAL A 20 -0.049 5.159 8.270 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.663 7.404 6.854 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.543 5.128 7.615 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.694 5.655 5.505 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.745 7.021 6.645 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.616 7.051 5.269 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.782 4.089 5.517 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.624 5.421 5.282 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.441 4.317 6.665 1.00 0.00 H new ATOM 271 N LYS A 21 -2.632 7.113 9.507 1.00 0.00 N ATOM 272 CA LYS A 21 -3.520 7.853 10.396 1.00 0.00 C ATOM 273 C LYS A 21 -2.918 9.206 10.763 1.00 0.00 C ATOM 274 O LYS A 21 -3.612 10.223 10.768 1.00 0.00 O ATOM 275 CB LYS A 21 -3.793 7.044 11.666 1.00 0.00 C ATOM 276 CG LYS A 21 -4.586 7.805 12.714 1.00 0.00 C ATOM 277 CD LYS A 21 -4.313 7.277 14.113 1.00 0.00 C ATOM 278 CE LYS A 21 -4.477 8.366 15.161 1.00 0.00 C ATOM 279 NZ LYS A 21 -5.903 8.759 15.335 1.00 0.00 N ATOM 0 H LYS A 21 -2.473 6.143 9.781 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.460 8.023 9.871 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.336 6.137 11.399 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.843 6.731 12.098 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.330 8.864 12.667 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.651 7.725 12.495 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.994 6.454 14.332 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.301 6.875 14.160 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.078 8.017 16.113 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.892 9.239 14.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.972 9.503 16.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.277 9.116 14.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.457 7.932 15.636 1.00 0.00 H new ATOM 293 N ILE A 22 -1.625 9.211 11.067 1.00 0.00 N ATOM 294 CA ILE A 22 -0.931 10.439 11.432 1.00 0.00 C ATOM 295 C ILE A 22 -0.737 11.342 10.218 1.00 0.00 C ATOM 296 O ILE A 22 -0.967 12.550 10.287 1.00 0.00 O ATOM 297 CB ILE A 22 0.443 10.144 12.063 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.280 9.269 13.307 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.156 11.442 12.411 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.475 8.384 13.584 1.00 0.00 C ATOM 0 H ILE A 22 -1.037 8.378 11.068 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.556 10.948 12.165 1.00 0.00 H new ATOM 0 HB ILE A 22 1.050 9.602 11.338 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.104 9.909 14.171 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.605 8.644 13.188 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.125 11.217 12.856 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.300 12.032 11.506 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.554 12.009 13.121 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.289 7.792 14.480 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.639 7.718 12.737 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.359 9.003 13.735 1.00 0.00 H new ATOM 312 N ARG A 23 -0.313 10.748 9.107 1.00 0.00 N ATOM 313 CA ARG A 23 -0.089 11.499 7.878 1.00 0.00 C ATOM 314 C ARG A 23 -1.324 12.315 7.506 1.00 0.00 C ATOM 315 O ARG A 23 -1.235 13.519 7.265 1.00 0.00 O ATOM 316 CB ARG A 23 0.270 10.549 6.734 1.00 0.00 C ATOM 317 CG ARG A 23 0.325 11.226 5.374 1.00 0.00 C ATOM 318 CD ARG A 23 1.712 11.772 5.079 1.00 0.00 C ATOM 319 NE ARG A 23 2.713 10.711 4.998 1.00 0.00 N ATOM 320 CZ ARG A 23 4.022 10.930 5.048 1.00 0.00 C ATOM 321 NH1 ARG A 23 4.486 12.165 5.179 1.00 0.00 N ATOM 322 NH2 ARG A 23 4.870 9.913 4.968 1.00 0.00 N ATOM 0 H ARG A 23 -0.118 9.750 9.033 1.00 0.00 H new ATOM 0 HA ARG A 23 0.741 12.185 8.047 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.238 10.092 6.942 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.462 9.742 6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.041 10.513 4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.401 12.038 5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.692 12.324 4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.996 12.480 5.858 1.00 0.00 H new ATOM 0 HE ARG A 23 2.389 9.749 4.898 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.837 12.950 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.492 12.331 5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.517 8.961 4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.875 10.083 5.007 1.00 0.00 H new ATOM 336 N PHE A 24 -2.474 11.651 7.462 1.00 0.00 N ATOM 337 CA PHE A 24 -3.726 12.315 7.118 1.00 0.00 C ATOM 338 C PHE A 24 -4.511 12.680 8.375 1.00 0.00 C ATOM 339 O PHE A 24 -5.721 12.467 8.448 1.00 0.00 O ATOM 340 CB PHE A 24 -4.575 11.415 6.217 1.00 0.00 C ATOM 341 CG PHE A 24 -3.907 11.068 4.917 1.00 0.00 C ATOM 342 CD1 PHE A 24 -3.091 9.952 4.818 1.00 0.00 C ATOM 343 CD2 PHE A 24 -4.094 11.858 3.794 1.00 0.00 C ATOM 344 CE1 PHE A 24 -2.476 9.630 3.623 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.481 11.541 2.597 1.00 0.00 C ATOM 346 CZ PHE A 24 -2.670 10.426 2.512 1.00 0.00 C ATOM 0 H PHE A 24 -2.565 10.655 7.660 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.486 13.233 6.581 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.809 10.495 6.753 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.522 11.913 6.008 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.934 9.327 5.685 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.726 12.732 3.855 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.844 8.756 3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.636 12.164 1.729 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.188 10.177 1.578 1.00 0.00 H new ATOM 356 N GLY A 25 -3.812 13.230 9.363 1.00 0.00 N ATOM 357 CA GLY A 25 -4.459 13.615 10.604 1.00 0.00 C ATOM 358 C GLY A 25 -5.431 14.763 10.419 1.00 0.00 C ATOM 359 O GLY A 25 -6.562 14.712 10.902 1.00 0.00 O ATOM 0 H GLY A 25 -2.810 13.416 9.326 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.990 12.756 11.015 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.700 13.899 11.333 1.00 0.00 H new ATOM 363 N SER A 26 -4.989 15.804 9.720 1.00 0.00 N ATOM 364 CA SER A 26 -5.827 16.973 9.477 1.00 0.00 C ATOM 365 C SER A 26 -6.668 16.786 8.218 1.00 0.00 C ATOM 366 O SER A 26 -7.467 17.651 7.858 1.00 0.00 O ATOM 367 CB SER A 26 -4.962 18.228 9.345 1.00 0.00 C ATOM 368 OG SER A 26 -4.194 18.443 10.516 1.00 0.00 O ATOM 0 H SER A 26 -4.056 15.862 9.312 1.00 0.00 H new ATOM 0 HA SER A 26 -6.499 17.091 10.327 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.300 18.128 8.485 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.598 19.094 9.159 1.00 0.00 H new ATOM 0 HG SER A 26 -3.649 19.250 10.406 1.00 0.00 H new ATOM 374 N ASP A 27 -6.482 15.652 7.552 1.00 0.00 N ATOM 375 CA ASP A 27 -7.223 15.350 6.333 1.00 0.00 C ATOM 376 C ASP A 27 -7.922 13.999 6.443 1.00 0.00 C ATOM 377 O ASP A 27 -7.432 12.977 5.961 1.00 0.00 O ATOM 378 CB ASP A 27 -6.285 15.356 5.125 1.00 0.00 C ATOM 379 CG ASP A 27 -7.008 15.675 3.832 1.00 0.00 C ATOM 380 OD1 ASP A 27 -7.691 16.719 3.775 1.00 0.00 O ATOM 381 OD2 ASP A 27 -6.890 14.881 2.875 1.00 0.00 O ATOM 0 H ASP A 27 -5.824 14.926 7.836 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.981 16.121 6.198 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.495 16.089 5.286 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.804 14.382 5.038 1.00 0.00 H new ATOM 386 N PRO A 28 -9.095 13.990 7.094 1.00 0.00 N ATOM 387 CA PRO A 28 -9.887 12.771 7.283 1.00 0.00 C ATOM 388 C PRO A 28 -10.495 12.266 5.979 1.00 0.00 C ATOM 389 O PRO A 28 -10.668 11.063 5.789 1.00 0.00 O ATOM 390 CB PRO A 28 -10.988 13.210 8.252 1.00 0.00 C ATOM 391 CG PRO A 28 -11.118 14.678 8.037 1.00 0.00 C ATOM 392 CD PRO A 28 -9.740 15.171 7.694 1.00 0.00 C ATOM 0 HA PRO A 28 -9.280 11.944 7.652 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -11.926 12.695 8.045 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.721 12.983 9.284 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.821 14.894 7.232 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.497 15.171 8.932 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.775 16.008 6.996 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.205 15.515 8.579 1.00 0.00 H new ATOM 400 N ALA A 29 -10.817 13.194 5.083 1.00 0.00 N ATOM 401 CA ALA A 29 -11.403 12.843 3.796 1.00 0.00 C ATOM 402 C ALA A 29 -10.629 11.709 3.131 1.00 0.00 C ATOM 403 O ALA A 29 -11.219 10.753 2.625 1.00 0.00 O ATOM 404 CB ALA A 29 -11.445 14.061 2.885 1.00 0.00 C ATOM 0 H ALA A 29 -10.682 14.195 5.226 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.422 12.499 3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.885 13.784 1.927 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.048 14.842 3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.432 14.431 2.725 1.00 0.00 H new ATOM 410 N THR A 30 -9.304 11.821 3.135 1.00 0.00 N ATOM 411 CA THR A 30 -8.450 10.807 2.531 1.00 0.00 C ATOM 412 C THR A 30 -8.520 9.496 3.307 1.00 0.00 C ATOM 413 O THR A 30 -8.794 8.440 2.736 1.00 0.00 O ATOM 414 CB THR A 30 -6.983 11.274 2.466 1.00 0.00 C ATOM 415 OG1 THR A 30 -6.891 12.495 1.724 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.106 10.213 1.819 1.00 0.00 C ATOM 0 H THR A 30 -8.800 12.604 3.550 1.00 0.00 H new ATOM 0 HA THR A 30 -8.818 10.647 1.518 1.00 0.00 H new ATOM 0 HB THR A 30 -6.632 11.441 3.484 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.813 13.250 2.344 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.075 10.565 1.784 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.156 9.294 2.403 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.458 10.019 0.806 1.00 0.00 H new ATOM 424 N TYR A 31 -8.271 9.571 4.609 1.00 0.00 N ATOM 425 CA TYR A 31 -8.305 8.389 5.463 1.00 0.00 C ATOM 426 C TYR A 31 -9.582 7.587 5.233 1.00 0.00 C ATOM 427 O TYR A 31 -9.535 6.383 4.986 1.00 0.00 O ATOM 428 CB TYR A 31 -8.202 8.794 6.934 1.00 0.00 C ATOM 429 CG TYR A 31 -7.603 7.723 7.817 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.320 7.242 7.587 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.320 7.191 8.882 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.769 6.263 8.390 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.777 6.212 9.691 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.501 5.751 9.441 1.00 0.00 C ATOM 435 OH TYR A 31 -5.956 4.776 10.245 1.00 0.00 O ATOM 0 H TYR A 31 -8.043 10.437 5.097 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.452 7.761 5.205 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.597 9.697 7.012 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.197 9.044 7.304 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.743 7.641 6.766 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.319 7.549 9.081 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.770 5.900 8.196 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.348 5.810 10.515 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.601 4.525 10.939 1.00 0.00 H new ATOM 445 N ASN A 32 -10.722 8.265 5.315 1.00 0.00 N ATOM 446 CA ASN A 32 -12.013 7.616 5.116 1.00 0.00 C ATOM 447 C ASN A 32 -11.974 6.688 3.906 1.00 0.00 C ATOM 448 O ASN A 32 -12.231 5.490 4.021 1.00 0.00 O ATOM 449 CB ASN A 32 -13.111 8.666 4.933 1.00 0.00 C ATOM 450 CG ASN A 32 -13.676 9.149 6.255 1.00 0.00 C ATOM 451 OD1 ASN A 32 -14.601 8.550 6.803 1.00 0.00 O ATOM 452 ND2 ASN A 32 -13.120 10.238 6.773 1.00 0.00 N ATOM 0 H ASN A 32 -10.778 9.263 5.518 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.233 7.020 6.002 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.709 9.515 4.381 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -13.915 8.245 4.329 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -13.458 10.610 7.660 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -12.355 10.702 6.283 1.00 0.00 H new ATOM 459 N GLY A 33 -11.650 7.250 2.745 1.00 0.00 N ATOM 460 CA GLY A 33 -11.583 6.458 1.531 1.00 0.00 C ATOM 461 C GLY A 33 -10.880 5.132 1.742 1.00 0.00 C ATOM 462 O GLY A 33 -11.314 4.102 1.225 1.00 0.00 O ATOM 0 H GLY A 33 -11.433 8.239 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.593 6.276 1.164 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.060 7.024 0.760 1.00 0.00 H new ATOM 466 N PHE A 34 -9.790 5.156 2.501 1.00 0.00 N ATOM 467 CA PHE A 34 -9.023 3.947 2.776 1.00 0.00 C ATOM 468 C PHE A 34 -9.873 2.921 3.521 1.00 0.00 C ATOM 469 O PHE A 34 -9.937 1.753 3.136 1.00 0.00 O ATOM 470 CB PHE A 34 -7.776 4.284 3.596 1.00 0.00 C ATOM 471 CG PHE A 34 -6.984 3.075 4.007 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.271 2.346 3.069 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.952 2.668 5.331 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.542 1.233 3.444 1.00 0.00 C ATOM 475 CE2 PHE A 34 -6.225 1.557 5.712 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.518 0.839 4.768 1.00 0.00 C ATOM 0 H PHE A 34 -9.418 6.000 2.937 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.717 3.516 1.823 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.136 4.947 3.014 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.075 4.833 4.489 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.285 2.651 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.502 3.226 6.074 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.992 0.672 2.703 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.210 1.250 6.747 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.947 -0.029 5.064 1.00 0.00 H new ATOM 486 N LEU A 35 -10.524 3.367 4.590 1.00 0.00 N ATOM 487 CA LEU A 35 -11.371 2.489 5.390 1.00 0.00 C ATOM 488 C LEU A 35 -12.407 1.787 4.518 1.00 0.00 C ATOM 489 O LEU A 35 -12.624 0.583 4.644 1.00 0.00 O ATOM 490 CB LEU A 35 -12.071 3.288 6.491 1.00 0.00 C ATOM 491 CG LEU A 35 -11.182 3.776 7.635 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.854 4.917 8.383 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.858 2.632 8.584 1.00 0.00 C ATOM 0 H LEU A 35 -10.482 4.330 4.923 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.736 1.731 5.847 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.550 4.154 6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.864 2.670 6.912 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.248 4.146 7.212 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.207 5.252 9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.035 5.745 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.803 4.573 8.795 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.224 2.998 9.392 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.782 2.232 9.001 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.335 1.845 8.040 1.00 0.00 H new ATOM 505 N GLU A 36 -13.041 2.549 3.632 1.00 0.00 N ATOM 506 CA GLU A 36 -14.053 1.999 2.738 1.00 0.00 C ATOM 507 C GLU A 36 -13.487 0.840 1.924 1.00 0.00 C ATOM 508 O GLU A 36 -14.166 -0.162 1.696 1.00 0.00 O ATOM 509 CB GLU A 36 -14.581 3.086 1.799 1.00 0.00 C ATOM 510 CG GLU A 36 -15.754 3.866 2.370 1.00 0.00 C ATOM 511 CD GLU A 36 -16.489 4.669 1.314 1.00 0.00 C ATOM 512 OE1 GLU A 36 -15.854 5.535 0.678 1.00 0.00 O ATOM 513 OE2 GLU A 36 -17.700 4.431 1.125 1.00 0.00 O ATOM 0 H GLU A 36 -12.872 3.548 3.514 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.875 1.625 3.348 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.772 3.779 1.568 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -14.885 2.626 0.859 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.450 3.174 2.844 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.394 4.539 3.148 1.00 0.00 H new ATOM 520 N ILE A 37 -12.240 0.984 1.488 1.00 0.00 N ATOM 521 CA ILE A 37 -11.582 -0.051 0.699 1.00 0.00 C ATOM 522 C ILE A 37 -11.420 -1.336 1.505 1.00 0.00 C ATOM 523 O ILE A 37 -11.678 -2.430 1.005 1.00 0.00 O ATOM 524 CB ILE A 37 -10.198 0.411 0.206 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.335 1.657 -0.671 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.508 -0.708 -0.558 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.060 2.462 -0.781 1.00 0.00 C ATOM 0 H ILE A 37 -11.665 1.807 1.668 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.220 -0.244 -0.164 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.586 0.665 1.071 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.652 1.355 -1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.122 2.292 -0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.531 -0.366 -0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.382 -1.571 0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.115 -0.990 -1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.232 3.330 -1.418 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.753 2.794 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.275 1.843 -1.216 1.00 0.00 H new ATOM 539 N MET A 38 -10.992 -1.193 2.755 1.00 0.00 N ATOM 540 CA MET A 38 -10.798 -2.343 3.631 1.00 0.00 C ATOM 541 C MET A 38 -12.056 -3.204 3.685 1.00 0.00 C ATOM 542 O MET A 38 -11.990 -4.426 3.554 1.00 0.00 O ATOM 543 CB MET A 38 -10.423 -1.880 5.040 1.00 0.00 C ATOM 544 CG MET A 38 -8.926 -1.715 5.247 1.00 0.00 C ATOM 545 SD MET A 38 -8.052 -3.293 5.281 1.00 0.00 S ATOM 546 CE MET A 38 -7.282 -3.288 3.664 1.00 0.00 C ATOM 0 H MET A 38 -10.773 -0.294 3.184 1.00 0.00 H new ATOM 0 HA MET A 38 -9.985 -2.944 3.225 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.917 -0.930 5.245 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.804 -2.600 5.764 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.519 -1.095 4.448 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.749 -1.185 6.183 1.00 0.00 H new ATOM 0 HE1 MET A 38 -7.412 -4.264 3.196 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.747 -2.523 3.042 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.218 -3.074 3.768 1.00 0.00 H new ATOM 556 N LYS A 39 -13.201 -2.559 3.878 1.00 0.00 N ATOM 557 CA LYS A 39 -14.475 -3.265 3.948 1.00 0.00 C ATOM 558 C LYS A 39 -14.621 -4.242 2.786 1.00 0.00 C ATOM 559 O LYS A 39 -14.837 -5.436 2.992 1.00 0.00 O ATOM 560 CB LYS A 39 -15.636 -2.267 3.938 1.00 0.00 C ATOM 561 CG LYS A 39 -15.976 -1.716 5.311 1.00 0.00 C ATOM 562 CD LYS A 39 -15.105 -0.522 5.665 1.00 0.00 C ATOM 563 CE LYS A 39 -15.579 0.156 6.941 1.00 0.00 C ATOM 564 NZ LYS A 39 -15.168 -0.599 8.157 1.00 0.00 N ATOM 0 H LYS A 39 -13.273 -1.548 3.989 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.497 -3.830 4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.386 -1.439 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.518 -2.753 3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -17.025 -1.422 5.336 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -15.846 -2.497 6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -14.072 -0.848 5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -15.118 0.195 4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.174 1.167 6.987 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.665 0.249 6.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -15.510 -0.104 9.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -15.575 -1.555 8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -14.131 -0.666 8.190 1.00 0.00 H new ATOM 578 N GLU A 40 -14.499 -3.727 1.567 1.00 0.00 N ATOM 579 CA GLU A 40 -14.616 -4.556 0.373 1.00 0.00 C ATOM 580 C GLU A 40 -13.848 -5.863 0.541 1.00 0.00 C ATOM 581 O GLU A 40 -14.424 -6.949 0.462 1.00 0.00 O ATOM 582 CB GLU A 40 -14.097 -3.800 -0.852 1.00 0.00 C ATOM 583 CG GLU A 40 -15.014 -2.678 -1.309 1.00 0.00 C ATOM 584 CD GLU A 40 -16.043 -3.140 -2.322 1.00 0.00 C ATOM 585 OE1 GLU A 40 -15.639 -3.554 -3.429 1.00 0.00 O ATOM 586 OE2 GLU A 40 -17.250 -3.088 -2.009 1.00 0.00 O ATOM 0 H GLU A 40 -14.319 -2.741 1.380 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.670 -4.791 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.115 -3.385 -0.623 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.962 -4.504 -1.673 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.526 -2.257 -0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.414 -1.879 -1.745 1.00 0.00 H new ATOM 593 N PHE A 41 -12.544 -5.751 0.772 1.00 0.00 N ATOM 594 CA PHE A 41 -11.696 -6.924 0.949 1.00 0.00 C ATOM 595 C PHE A 41 -12.229 -7.818 2.065 1.00 0.00 C ATOM 596 O PHE A 41 -12.160 -9.044 1.981 1.00 0.00 O ATOM 597 CB PHE A 41 -10.260 -6.498 1.264 1.00 0.00 C ATOM 598 CG PHE A 41 -9.260 -7.610 1.123 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.045 -8.502 2.161 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.536 -7.763 -0.048 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.125 -9.525 2.034 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.615 -8.785 -0.182 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.410 -9.668 0.861 1.00 0.00 C ATOM 0 H PHE A 41 -12.052 -4.860 0.841 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.704 -7.491 0.018 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.978 -5.680 0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.219 -6.111 2.282 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.603 -8.397 3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.693 -7.076 -0.866 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -7.965 -10.212 2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.057 -8.893 -1.100 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.692 -10.468 0.759 1.00 0.00 H new ATOM 613 N LYS A 42 -12.763 -7.194 3.110 1.00 0.00 N ATOM 614 CA LYS A 42 -13.310 -7.931 4.244 1.00 0.00 C ATOM 615 C LYS A 42 -14.620 -8.614 3.867 1.00 0.00 C ATOM 616 O LYS A 42 -15.028 -9.587 4.501 1.00 0.00 O ATOM 617 CB LYS A 42 -13.535 -6.989 5.429 1.00 0.00 C ATOM 618 CG LYS A 42 -13.950 -7.704 6.703 1.00 0.00 C ATOM 619 CD LYS A 42 -13.890 -6.779 7.907 1.00 0.00 C ATOM 620 CE LYS A 42 -15.191 -6.012 8.086 1.00 0.00 C ATOM 621 NZ LYS A 42 -15.045 -4.889 9.053 1.00 0.00 N ATOM 0 H LYS A 42 -12.829 -6.180 3.195 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.590 -8.698 4.529 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.618 -6.431 5.618 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.302 -6.262 5.164 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.963 -8.091 6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.298 -8.561 6.869 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -13.683 -7.362 8.805 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.066 -6.076 7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.518 -5.621 7.122 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.968 -6.692 8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -15.953 -4.391 9.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.758 -5.264 9.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -14.321 -4.226 8.709 1.00 0.00 H new ATOM 635 N SER A 43 -15.275 -8.098 2.831 1.00 0.00 N ATOM 636 CA SER A 43 -16.541 -8.658 2.372 1.00 0.00 C ATOM 637 C SER A 43 -16.335 -9.520 1.131 1.00 0.00 C ATOM 638 O SER A 43 -17.290 -9.852 0.428 1.00 0.00 O ATOM 639 CB SER A 43 -17.538 -7.537 2.069 1.00 0.00 C ATOM 640 OG SER A 43 -18.210 -7.121 3.245 1.00 0.00 O ATOM 0 H SER A 43 -14.950 -7.294 2.294 1.00 0.00 H new ATOM 0 HA SER A 43 -16.942 -9.287 3.167 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.014 -6.690 1.627 1.00 0.00 H new ATOM 0 HB3 SER A 43 -18.265 -7.881 1.333 1.00 0.00 H new ATOM 0 HG SER A 43 -18.840 -6.403 3.025 1.00 0.00 H new ATOM 646 N GLN A 44 -15.083 -9.879 0.868 1.00 0.00 N ATOM 647 CA GLN A 44 -14.751 -10.702 -0.289 1.00 0.00 C ATOM 648 C GLN A 44 -15.197 -10.028 -1.582 1.00 0.00 C ATOM 649 O GLN A 44 -15.542 -10.698 -2.555 1.00 0.00 O ATOM 650 CB GLN A 44 -15.405 -12.080 -0.165 1.00 0.00 C ATOM 651 CG GLN A 44 -14.975 -12.848 1.074 1.00 0.00 C ATOM 652 CD GLN A 44 -15.022 -14.350 0.874 1.00 0.00 C ATOM 653 OE1 GLN A 44 -13.989 -14.999 0.706 1.00 0.00 O ATOM 654 NE2 GLN A 44 -16.225 -14.913 0.892 1.00 0.00 N ATOM 0 H GLN A 44 -14.282 -9.613 1.440 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.668 -10.823 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.488 -11.959 -0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -15.163 -12.669 -1.050 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -13.962 -12.553 1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -15.621 -12.576 1.908 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -17.055 -14.338 1.034 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -16.319 -15.921 0.764 1.00 0.00 H new ATOM 663 N SER A 45 -15.187 -8.699 -1.585 1.00 0.00 N ATOM 664 CA SER A 45 -15.595 -7.935 -2.758 1.00 0.00 C ATOM 665 C SER A 45 -14.424 -7.746 -3.718 1.00 0.00 C ATOM 666 O SER A 45 -14.597 -7.766 -4.937 1.00 0.00 O ATOM 667 CB SER A 45 -16.148 -6.572 -2.337 1.00 0.00 C ATOM 668 OG SER A 45 -17.521 -6.662 -1.997 1.00 0.00 O ATOM 0 H SER A 45 -14.901 -8.129 -0.789 1.00 0.00 H new ATOM 0 HA SER A 45 -16.377 -8.495 -3.272 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.583 -6.194 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.017 -5.856 -3.149 1.00 0.00 H new ATOM 0 HG SER A 45 -17.850 -5.779 -1.730 1.00 0.00 H new ATOM 674 N ILE A 46 -13.233 -7.564 -3.158 1.00 0.00 N ATOM 675 CA ILE A 46 -12.033 -7.373 -3.964 1.00 0.00 C ATOM 676 C ILE A 46 -10.987 -8.438 -3.652 1.00 0.00 C ATOM 677 O ILE A 46 -11.198 -9.299 -2.798 1.00 0.00 O ATOM 678 CB ILE A 46 -11.416 -5.981 -3.734 1.00 0.00 C ATOM 679 CG1 ILE A 46 -11.009 -5.815 -2.268 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.397 -4.893 -4.143 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.316 -4.502 -1.978 1.00 0.00 C ATOM 0 H ILE A 46 -13.073 -7.545 -2.151 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.336 -7.459 -5.007 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.523 -5.889 -4.352 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.898 -5.894 -1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.348 -6.635 -1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.947 -3.915 -3.975 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.642 -5.003 -5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.306 -4.981 -3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.056 -4.453 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.409 -4.429 -2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.983 -3.676 -2.226 1.00 0.00 H new ATOM 693 N ASP A 47 -9.858 -8.373 -4.350 1.00 0.00 N ATOM 694 CA ASP A 47 -8.777 -9.330 -4.146 1.00 0.00 C ATOM 695 C ASP A 47 -7.463 -8.611 -3.852 1.00 0.00 C ATOM 696 O ASP A 47 -7.408 -7.381 -3.826 1.00 0.00 O ATOM 697 CB ASP A 47 -8.619 -10.223 -5.377 1.00 0.00 C ATOM 698 CG ASP A 47 -9.932 -10.839 -5.818 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.609 -11.461 -4.972 1.00 0.00 O ATOM 700 OD2 ASP A 47 -10.284 -10.700 -7.008 1.00 0.00 O ATOM 0 H ASP A 47 -9.668 -7.668 -5.062 1.00 0.00 H new ATOM 0 HA ASP A 47 -9.031 -9.950 -3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.203 -9.637 -6.196 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.904 -11.016 -5.157 1.00 0.00 H new ATOM 705 N THR A 48 -6.407 -9.387 -3.630 1.00 0.00 N ATOM 706 CA THR A 48 -5.095 -8.826 -3.335 1.00 0.00 C ATOM 707 C THR A 48 -4.774 -7.661 -4.265 1.00 0.00 C ATOM 708 O THR A 48 -4.529 -6.536 -3.828 1.00 0.00 O ATOM 709 CB THR A 48 -3.987 -9.889 -3.462 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.776 -10.529 -2.199 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.687 -9.261 -3.942 1.00 0.00 C ATOM 0 H THR A 48 -6.435 -10.406 -3.649 1.00 0.00 H new ATOM 0 HA THR A 48 -5.129 -8.468 -2.306 1.00 0.00 H new ATOM 0 HB THR A 48 -4.306 -10.630 -4.195 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.072 -11.204 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.920 -10.031 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.844 -8.800 -4.917 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.365 -8.502 -3.229 1.00 0.00 H new ATOM 719 N PRO A 49 -4.775 -7.933 -5.578 1.00 0.00 N ATOM 720 CA PRO A 49 -4.487 -6.919 -6.597 1.00 0.00 C ATOM 721 C PRO A 49 -5.598 -5.880 -6.711 1.00 0.00 C ATOM 722 O PRO A 49 -5.467 -4.894 -7.435 1.00 0.00 O ATOM 723 CB PRO A 49 -4.382 -7.734 -7.888 1.00 0.00 C ATOM 724 CG PRO A 49 -5.203 -8.951 -7.636 1.00 0.00 C ATOM 725 CD PRO A 49 -5.059 -9.251 -6.170 1.00 0.00 C ATOM 0 HA PRO A 49 -3.588 -6.349 -6.363 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.759 -7.172 -8.743 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.347 -7.994 -8.109 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.247 -8.779 -7.898 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.856 -9.788 -8.242 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.968 -9.689 -5.758 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.251 -9.958 -5.982 1.00 0.00 H new ATOM 733 N GLY A 50 -6.692 -6.109 -5.992 1.00 0.00 N ATOM 734 CA GLY A 50 -7.810 -5.184 -6.027 1.00 0.00 C ATOM 735 C GLY A 50 -7.710 -4.113 -4.959 1.00 0.00 C ATOM 736 O GLY A 50 -8.192 -2.996 -5.142 1.00 0.00 O ATOM 0 H GLY A 50 -6.824 -6.919 -5.386 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.856 -4.711 -7.008 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.740 -5.738 -5.896 1.00 0.00 H new ATOM 740 N VAL A 51 -7.083 -4.455 -3.837 1.00 0.00 N ATOM 741 CA VAL A 51 -6.921 -3.514 -2.735 1.00 0.00 C ATOM 742 C VAL A 51 -5.721 -2.602 -2.962 1.00 0.00 C ATOM 743 O VAL A 51 -5.625 -1.527 -2.369 1.00 0.00 O ATOM 744 CB VAL A 51 -6.747 -4.248 -1.392 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.410 -4.972 -1.348 1.00 0.00 C ATOM 746 CG2 VAL A 51 -6.872 -3.273 -0.232 1.00 0.00 C ATOM 0 H VAL A 51 -6.679 -5.376 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.829 -2.912 -2.697 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.539 -4.991 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.305 -5.485 -0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.364 -5.701 -2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.601 -4.250 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.746 -3.809 0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.103 -2.505 -0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.856 -2.805 -0.254 1.00 0.00 H new ATOM 756 N ILE A 52 -4.809 -3.037 -3.824 1.00 0.00 N ATOM 757 CA ILE A 52 -3.616 -2.258 -4.131 1.00 0.00 C ATOM 758 C ILE A 52 -3.950 -1.069 -5.026 1.00 0.00 C ATOM 759 O ILE A 52 -3.506 0.052 -4.778 1.00 0.00 O ATOM 760 CB ILE A 52 -2.543 -3.120 -4.822 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.009 -4.180 -3.856 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.410 -2.245 -5.336 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.214 -5.272 -4.537 1.00 0.00 C ATOM 0 H ILE A 52 -4.873 -3.925 -4.322 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.223 -1.896 -3.181 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.998 -3.627 -5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.380 -3.696 -3.109 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.847 -4.630 -3.324 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.660 -2.869 -5.822 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.803 -1.525 -6.054 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -0.954 -1.713 -4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.867 -5.988 -3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.846 -5.782 -5.264 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.356 -4.834 -5.046 1.00 0.00 H new ATOM 775 N ARG A 53 -4.737 -1.322 -6.067 1.00 0.00 N ATOM 776 CA ARG A 53 -5.133 -0.272 -6.998 1.00 0.00 C ATOM 777 C ARG A 53 -5.883 0.842 -6.275 1.00 0.00 C ATOM 778 O ARG A 53 -5.501 2.010 -6.349 1.00 0.00 O ATOM 779 CB ARG A 53 -6.007 -0.852 -8.111 1.00 0.00 C ATOM 780 CG ARG A 53 -6.336 0.146 -9.210 1.00 0.00 C ATOM 781 CD ARG A 53 -5.301 0.109 -10.323 1.00 0.00 C ATOM 782 NE ARG A 53 -5.328 1.322 -11.136 1.00 0.00 N ATOM 783 CZ ARG A 53 -4.290 1.759 -11.841 1.00 0.00 C ATOM 784 NH1 ARG A 53 -3.148 1.084 -11.832 1.00 0.00 N ATOM 785 NH2 ARG A 53 -4.393 2.871 -12.557 1.00 0.00 N ATOM 0 H ARG A 53 -5.113 -2.244 -6.287 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.229 0.149 -7.437 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.498 -1.710 -8.551 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.936 -1.221 -7.677 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.321 -0.075 -9.620 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.384 1.150 -8.789 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -4.308 -0.016 -9.891 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -5.483 -0.758 -10.959 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.192 1.864 -11.164 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.066 0.228 -11.283 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.352 1.421 -12.374 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.270 3.392 -12.567 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.595 3.205 -13.098 1.00 0.00 H new ATOM 799 N ARG A 54 -6.952 0.473 -5.578 1.00 0.00 N ATOM 800 CA ARG A 54 -7.757 1.441 -4.843 1.00 0.00 C ATOM 801 C ARG A 54 -6.878 2.314 -3.952 1.00 0.00 C ATOM 802 O ARG A 54 -7.061 3.530 -3.882 1.00 0.00 O ATOM 803 CB ARG A 54 -8.808 0.724 -3.994 1.00 0.00 C ATOM 804 CG ARG A 54 -9.839 -0.035 -4.814 1.00 0.00 C ATOM 805 CD ARG A 54 -11.203 -0.025 -4.142 1.00 0.00 C ATOM 806 NE ARG A 54 -12.150 -0.910 -4.814 1.00 0.00 N ATOM 807 CZ ARG A 54 -12.742 -0.614 -5.966 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.484 0.537 -6.571 1.00 0.00 N ATOM 809 NH2 ARG A 54 -13.593 -1.471 -6.516 1.00 0.00 N ATOM 0 H ARG A 54 -7.281 -0.490 -5.507 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.260 2.081 -5.568 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.307 0.028 -3.322 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.320 1.456 -3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.917 0.412 -5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.508 -1.064 -4.953 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.097 -0.331 -3.101 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.597 0.991 -4.137 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.369 -1.804 -4.375 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.830 1.198 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.940 0.762 -7.455 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.793 -2.358 -6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.047 -1.242 -7.400 1.00 0.00 H new ATOM 823 N VAL A 55 -5.924 1.686 -3.273 1.00 0.00 N ATOM 824 CA VAL A 55 -5.016 2.405 -2.387 1.00 0.00 C ATOM 825 C VAL A 55 -4.090 3.323 -3.176 1.00 0.00 C ATOM 826 O VAL A 55 -4.033 4.527 -2.929 1.00 0.00 O ATOM 827 CB VAL A 55 -4.165 1.434 -1.547 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.152 2.199 -0.709 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.056 0.572 -0.665 1.00 0.00 C ATOM 0 H VAL A 55 -5.760 0.680 -3.319 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.635 3.005 -1.719 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.618 0.778 -2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.560 1.496 -0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.494 2.769 -1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.675 2.881 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.439 -0.108 -0.078 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.631 1.210 0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.738 -0.005 -1.290 1.00 0.00 H new ATOM 839 N SER A 56 -3.365 2.745 -4.129 1.00 0.00 N ATOM 840 CA SER A 56 -2.437 3.510 -4.954 1.00 0.00 C ATOM 841 C SER A 56 -3.063 4.831 -5.392 1.00 0.00 C ATOM 842 O SER A 56 -2.434 5.886 -5.307 1.00 0.00 O ATOM 843 CB SER A 56 -2.023 2.697 -6.182 1.00 0.00 C ATOM 844 OG SER A 56 -3.146 2.384 -6.988 1.00 0.00 O ATOM 0 H SER A 56 -3.402 1.750 -4.349 1.00 0.00 H new ATOM 0 HA SER A 56 -1.552 3.727 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.297 3.261 -6.768 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.531 1.777 -5.865 1.00 0.00 H new ATOM 0 HG SER A 56 -3.928 2.237 -6.416 1.00 0.00 H new ATOM 850 N GLN A 57 -4.305 4.764 -5.861 1.00 0.00 N ATOM 851 CA GLN A 57 -5.015 5.954 -6.313 1.00 0.00 C ATOM 852 C GLN A 57 -5.227 6.932 -5.162 1.00 0.00 C ATOM 853 O GLN A 57 -5.042 8.140 -5.317 1.00 0.00 O ATOM 854 CB GLN A 57 -6.364 5.568 -6.923 1.00 0.00 C ATOM 855 CG GLN A 57 -6.243 4.688 -8.158 1.00 0.00 C ATOM 856 CD GLN A 57 -5.250 5.232 -9.166 1.00 0.00 C ATOM 857 OE1 GLN A 57 -4.180 4.659 -9.373 1.00 0.00 O ATOM 858 NE2 GLN A 57 -5.601 6.343 -9.802 1.00 0.00 N ATOM 0 H GLN A 57 -4.840 3.899 -5.938 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.406 6.442 -7.074 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.957 5.046 -6.172 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -6.908 6.475 -7.185 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.938 3.686 -7.857 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.221 4.595 -8.631 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.498 6.785 -9.599 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.974 6.755 -10.493 1.00 0.00 H new ATOM 867 N LEU A 58 -5.616 6.403 -4.007 1.00 0.00 N ATOM 868 CA LEU A 58 -5.853 7.230 -2.828 1.00 0.00 C ATOM 869 C LEU A 58 -4.633 8.089 -2.511 1.00 0.00 C ATOM 870 O LEU A 58 -4.751 9.292 -2.280 1.00 0.00 O ATOM 871 CB LEU A 58 -6.199 6.350 -1.625 1.00 0.00 C ATOM 872 CG LEU A 58 -6.474 7.085 -0.313 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.804 7.821 -0.382 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.461 6.112 0.856 1.00 0.00 C ATOM 0 H LEU A 58 -5.774 5.406 -3.861 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.693 7.891 -3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.077 5.755 -1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.377 5.652 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.684 7.819 -0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.983 8.338 0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.776 8.547 -1.195 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.607 7.106 -0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.658 6.653 1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.230 5.354 0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.485 5.631 0.918 1.00 0.00 H new ATOM 886 N PHE A 59 -3.461 7.463 -2.503 1.00 0.00 N ATOM 887 CA PHE A 59 -2.219 8.170 -2.215 1.00 0.00 C ATOM 888 C PHE A 59 -1.494 8.543 -3.505 1.00 0.00 C ATOM 889 O PHE A 59 -0.265 8.498 -3.576 1.00 0.00 O ATOM 890 CB PHE A 59 -1.309 7.309 -1.336 1.00 0.00 C ATOM 891 CG PHE A 59 -2.004 6.735 -0.135 1.00 0.00 C ATOM 892 CD1 PHE A 59 -2.743 7.549 0.709 1.00 0.00 C ATOM 893 CD2 PHE A 59 -1.920 5.382 0.150 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.383 7.024 1.815 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.558 4.851 1.255 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.291 5.673 2.088 1.00 0.00 C ATOM 0 H PHE A 59 -3.345 6.467 -2.693 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.468 9.087 -1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.904 6.494 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.463 7.911 -1.003 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.819 8.606 0.500 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.349 4.734 -0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.955 7.669 2.466 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.483 3.795 1.467 1.00 0.00 H new ATOM 0 HZ PHE A 59 -3.792 5.260 2.951 1.00 0.00 H new ATOM 906 N HIS A 60 -2.264 8.909 -4.525 1.00 0.00 N ATOM 907 CA HIS A 60 -1.696 9.290 -5.814 1.00 0.00 C ATOM 908 C HIS A 60 -0.670 10.407 -5.646 1.00 0.00 C ATOM 909 O HIS A 60 0.293 10.496 -6.407 1.00 0.00 O ATOM 910 CB HIS A 60 -2.802 9.737 -6.770 1.00 0.00 C ATOM 911 CG HIS A 60 -3.462 11.019 -6.366 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.883 11.967 -7.274 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.774 11.507 -5.143 1.00 0.00 C ATOM 914 CE1 HIS A 60 -4.425 12.984 -6.627 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.371 12.729 -5.332 1.00 0.00 N ATOM 0 H HIS A 60 -3.282 8.950 -4.484 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.193 8.419 -6.234 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.382 9.853 -7.769 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.557 8.953 -6.831 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.588 11.025 -4.195 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.841 13.872 -7.080 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.717 13.341 -4.592 1.00 0.00 H new ATOM 924 N GLU A 61 -0.885 11.257 -4.647 1.00 0.00 N ATOM 925 CA GLU A 61 0.021 12.368 -4.382 1.00 0.00 C ATOM 926 C GLU A 61 1.219 11.909 -3.557 1.00 0.00 C ATOM 927 O GLU A 61 2.286 12.523 -3.595 1.00 0.00 O ATOM 928 CB GLU A 61 -0.716 13.492 -3.650 1.00 0.00 C ATOM 929 CG GLU A 61 -1.695 14.251 -4.529 1.00 0.00 C ATOM 930 CD GLU A 61 -1.010 15.261 -5.430 1.00 0.00 C ATOM 931 OE1 GLU A 61 -0.544 16.297 -4.911 1.00 0.00 O ATOM 932 OE2 GLU A 61 -0.940 15.015 -6.652 1.00 0.00 O ATOM 0 H GLU A 61 -1.678 11.197 -4.008 1.00 0.00 H new ATOM 0 HA GLU A 61 0.384 12.743 -5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.254 13.070 -2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.015 14.192 -3.247 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -2.252 13.542 -5.142 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.420 14.766 -3.898 1.00 0.00 H new ATOM 939 N HIS A 62 1.036 10.825 -2.810 1.00 0.00 N ATOM 940 CA HIS A 62 2.101 10.282 -1.974 1.00 0.00 C ATOM 941 C HIS A 62 2.604 8.953 -2.530 1.00 0.00 C ATOM 942 O HIS A 62 2.146 7.878 -2.141 1.00 0.00 O ATOM 943 CB HIS A 62 1.608 10.095 -0.539 1.00 0.00 C ATOM 944 CG HIS A 62 1.020 11.336 0.059 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.696 12.128 0.964 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.186 11.922 -0.124 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.929 13.146 1.313 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.218 13.044 0.666 1.00 0.00 N ATOM 0 H HIS A 62 0.160 10.305 -2.766 1.00 0.00 H new ATOM 0 HA HIS A 62 2.928 10.992 -1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.859 9.303 -0.521 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.440 9.761 0.082 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.976 11.572 -0.771 1.00 0.00 H new ATOM 0 HE1 HIS A 62 1.195 13.928 2.009 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.001 13.694 0.741 1.00 0.00 H new ATOM 957 N PRO A 63 3.566 9.026 -3.461 1.00 0.00 N ATOM 958 CA PRO A 63 4.151 7.838 -4.089 1.00 0.00 C ATOM 959 C PRO A 63 5.012 7.035 -3.121 1.00 0.00 C ATOM 960 O PRO A 63 5.323 5.870 -3.371 1.00 0.00 O ATOM 961 CB PRO A 63 5.011 8.419 -5.214 1.00 0.00 C ATOM 962 CG PRO A 63 5.346 9.799 -4.762 1.00 0.00 C ATOM 963 CD PRO A 63 4.158 10.274 -3.971 1.00 0.00 C ATOM 0 HA PRO A 63 3.387 7.141 -4.434 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.911 7.825 -5.371 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.469 8.433 -6.160 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.248 9.801 -4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.536 10.453 -5.613 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.455 10.939 -3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.455 10.827 -4.594 1.00 0.00 H new ATOM 971 N ASP A 64 5.395 7.663 -2.015 1.00 0.00 N ATOM 972 CA ASP A 64 6.220 7.006 -1.008 1.00 0.00 C ATOM 973 C ASP A 64 5.391 6.027 -0.182 1.00 0.00 C ATOM 974 O ASP A 64 5.880 4.970 0.221 1.00 0.00 O ATOM 975 CB ASP A 64 6.868 8.045 -0.091 1.00 0.00 C ATOM 976 CG ASP A 64 7.661 9.082 -0.862 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.179 8.747 -1.948 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.764 10.229 -0.379 1.00 0.00 O ATOM 0 H ASP A 64 5.147 8.627 -1.793 1.00 0.00 H new ATOM 0 HA ASP A 64 7.003 6.449 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.094 8.544 0.493 1.00 0.00 H new ATOM 0 HB3 ASP A 64 7.526 7.541 0.617 1.00 0.00 H new ATOM 983 N LEU A 65 4.136 6.384 0.066 1.00 0.00 N ATOM 984 CA LEU A 65 3.240 5.537 0.845 1.00 0.00 C ATOM 985 C LEU A 65 2.789 4.328 0.032 1.00 0.00 C ATOM 986 O LEU A 65 2.762 3.205 0.535 1.00 0.00 O ATOM 987 CB LEU A 65 2.021 6.339 1.306 1.00 0.00 C ATOM 988 CG LEU A 65 2.223 7.216 2.543 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.165 8.307 2.602 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.190 6.369 3.807 1.00 0.00 C ATOM 0 H LEU A 65 3.716 7.254 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 65 3.785 5.181 1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.698 6.976 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.208 5.642 1.508 1.00 0.00 H new ATOM 0 HG LEU A 65 3.201 7.691 2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.324 8.921 3.488 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.236 8.931 1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.176 7.852 2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.335 7.009 4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.226 5.866 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.985 5.625 3.767 1.00 0.00 H new ATOM 1002 N ILE A 66 2.438 4.566 -1.227 1.00 0.00 N ATOM 1003 CA ILE A 66 1.992 3.496 -2.111 1.00 0.00 C ATOM 1004 C ILE A 66 2.999 2.351 -2.140 1.00 0.00 C ATOM 1005 O ILE A 66 2.625 1.179 -2.105 1.00 0.00 O ATOM 1006 CB ILE A 66 1.771 4.007 -3.547 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.792 5.183 -3.548 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.259 2.883 -4.436 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.635 5.837 -4.903 1.00 0.00 C ATOM 0 H ILE A 66 2.454 5.490 -1.658 1.00 0.00 H new ATOM 0 HA ILE A 66 1.044 3.133 -1.714 1.00 0.00 H new ATOM 0 HB ILE A 66 2.725 4.353 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.183 4.834 -3.207 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.133 5.929 -2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.108 3.259 -5.448 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.989 2.073 -4.456 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.313 2.510 -4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.073 6.662 -4.829 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.600 6.216 -5.238 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.265 5.104 -5.620 1.00 0.00 H new ATOM 1021 N VAL A 67 4.281 2.700 -2.202 1.00 0.00 N ATOM 1022 CA VAL A 67 5.344 1.702 -2.232 1.00 0.00 C ATOM 1023 C VAL A 67 5.500 1.024 -0.875 1.00 0.00 C ATOM 1024 O VAL A 67 5.737 -0.180 -0.794 1.00 0.00 O ATOM 1025 CB VAL A 67 6.690 2.328 -2.639 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.800 1.290 -2.587 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.592 2.947 -4.026 1.00 0.00 C ATOM 0 H VAL A 67 4.608 3.666 -2.232 1.00 0.00 H new ATOM 0 HA VAL A 67 5.059 0.958 -2.976 1.00 0.00 H new ATOM 0 HB VAL A 67 6.932 3.119 -1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.744 1.751 -2.878 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.885 0.899 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.568 0.475 -3.272 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.552 3.385 -4.298 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.326 2.177 -4.750 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.827 3.723 -4.025 1.00 0.00 H new ATOM 1037 N GLY A 68 5.365 1.808 0.191 1.00 0.00 N ATOM 1038 CA GLY A 68 5.495 1.266 1.531 1.00 0.00 C ATOM 1039 C GLY A 68 4.436 0.227 1.841 1.00 0.00 C ATOM 1040 O GLY A 68 4.703 -0.756 2.532 1.00 0.00 O ATOM 0 H GLY A 68 5.168 2.808 0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.483 0.819 1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.427 2.077 2.256 1.00 0.00 H new ATOM 1044 N PHE A 69 3.228 0.446 1.331 1.00 0.00 N ATOM 1045 CA PHE A 69 2.123 -0.479 1.560 1.00 0.00 C ATOM 1046 C PHE A 69 2.455 -1.867 1.022 1.00 0.00 C ATOM 1047 O PHE A 69 2.327 -2.865 1.730 1.00 0.00 O ATOM 1048 CB PHE A 69 0.847 0.045 0.898 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.259 -0.970 0.841 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.379 -1.823 -0.244 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -1.178 -1.071 1.873 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.396 -2.757 -0.299 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -2.197 -2.004 1.824 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.305 -2.848 0.736 1.00 0.00 C ATOM 0 H PHE A 69 2.989 1.255 0.757 1.00 0.00 H new ATOM 0 HA PHE A 69 1.962 -0.555 2.635 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.497 0.921 1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.081 0.373 -0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 69 0.330 -1.757 -1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -1.097 -0.413 2.726 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.480 -3.415 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.907 -2.073 2.635 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.100 -3.578 0.695 1.00 0.00 H new ATOM 1064 N ASN A 70 2.883 -1.922 -0.235 1.00 0.00 N ATOM 1065 CA ASN A 70 3.233 -3.188 -0.869 1.00 0.00 C ATOM 1066 C ASN A 70 4.503 -3.770 -0.257 1.00 0.00 C ATOM 1067 O ASN A 70 4.504 -4.894 0.244 1.00 0.00 O ATOM 1068 CB ASN A 70 3.422 -2.992 -2.375 1.00 0.00 C ATOM 1069 CG ASN A 70 2.153 -2.526 -3.062 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.311 -3.336 -3.450 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.011 -1.215 -3.215 1.00 0.00 N ATOM 0 H ASN A 70 2.996 -1.105 -0.835 1.00 0.00 H new ATOM 0 HA ASN A 70 2.416 -3.889 -0.700 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.214 -2.263 -2.547 1.00 0.00 H new ATOM 0 HB3 ASN A 70 3.750 -3.930 -2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 70 1.178 -0.842 -3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 70 2.735 -0.581 -2.878 1.00 0.00 H new ATOM 1078 N ALA A 71 5.583 -2.996 -0.301 1.00 0.00 N ATOM 1079 CA ALA A 71 6.859 -3.434 0.251 1.00 0.00 C ATOM 1080 C ALA A 71 6.690 -3.960 1.673 1.00 0.00 C ATOM 1081 O ALA A 71 7.299 -4.962 2.051 1.00 0.00 O ATOM 1082 CB ALA A 71 7.864 -2.292 0.226 1.00 0.00 C ATOM 0 H ALA A 71 5.599 -2.063 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 71 7.235 -4.249 -0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.812 -2.633 0.641 1.00 0.00 H new ATOM 0 HB2 ALA A 71 8.015 -1.963 -0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.485 -1.461 0.821 1.00 0.00 H new ATOM 1088 N PHE A 72 5.861 -3.280 2.456 1.00 0.00 N ATOM 1089 CA PHE A 72 5.614 -3.678 3.837 1.00 0.00 C ATOM 1090 C PHE A 72 4.716 -4.911 3.895 1.00 0.00 C ATOM 1091 O PHE A 72 5.120 -5.965 4.388 1.00 0.00 O ATOM 1092 CB PHE A 72 4.970 -2.528 4.615 1.00 0.00 C ATOM 1093 CG PHE A 72 4.702 -2.856 6.056 1.00 0.00 C ATOM 1094 CD1 PHE A 72 5.747 -2.993 6.955 1.00 0.00 C ATOM 1095 CD2 PHE A 72 3.404 -3.025 6.512 1.00 0.00 C ATOM 1096 CE1 PHE A 72 5.503 -3.295 8.282 1.00 0.00 C ATOM 1097 CE2 PHE A 72 3.154 -3.326 7.837 1.00 0.00 C ATOM 1098 CZ PHE A 72 4.205 -3.461 8.724 1.00 0.00 C ATOM 0 H PHE A 72 5.348 -2.450 2.158 1.00 0.00 H new ATOM 0 HA PHE A 72 6.572 -3.925 4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.622 -1.656 4.564 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.032 -2.254 4.132 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.764 -2.862 6.615 1.00 0.00 H new ATOM 0 HD2 PHE A 72 2.579 -2.920 5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 72 6.327 -3.401 8.972 1.00 0.00 H new ATOM 0 HE2 PHE A 72 2.138 -3.456 8.179 1.00 0.00 H new ATOM 0 HZ PHE A 72 4.012 -3.696 9.760 1.00 0.00 H new ATOM 1108 N LEU A 73 3.496 -4.771 3.388 1.00 0.00 N ATOM 1109 CA LEU A 73 2.540 -5.873 3.382 1.00 0.00 C ATOM 1110 C LEU A 73 3.250 -7.210 3.201 1.00 0.00 C ATOM 1111 O LEU A 73 4.135 -7.362 2.357 1.00 0.00 O ATOM 1112 CB LEU A 73 1.511 -5.674 2.267 1.00 0.00 C ATOM 1113 CG LEU A 73 0.635 -6.884 1.939 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -0.637 -6.864 2.773 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.301 -6.913 0.455 1.00 0.00 C ATOM 0 H LEU A 73 3.146 -3.906 2.976 1.00 0.00 H new ATOM 0 HA LEU A 73 2.028 -5.883 4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 73 0.861 -4.844 2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.039 -5.377 1.361 1.00 0.00 H new ATOM 0 HG LEU A 73 1.191 -7.789 2.184 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.248 -7.732 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.378 -6.891 3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.198 -5.954 2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.323 -7.780 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.236 -6.004 0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.222 -6.976 -0.124 1.00 0.00 H new