USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 454 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 Single : A 19 THR OG1 : rot 47:sc= 0.0838 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -8.97! C(o=-9!,f=-18!) USER MOD Single : A 28 ASN : amide:sc= -0.179! C(o=-0.18!,f=-8.7!) USER MOD Single : A 30 SER OG : rot 73:sc= 0.932 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 35:sc= 1.19 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 50:sc= -2.15! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 64:sc= -1.62! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 30:sc= -2.43 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -165:sc=0.000627 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -13! C(o=-13!,f=-22!) USER MOD Single : A 61 TYR OH : rot -20:sc= 0.295 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 46:sc= -3.65! USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.975 USER MOD Single : A 73 ASN :FLIP amide:sc= -0.219 F(o=-2,f=-0.22) USER MOD Single : A 75 LYS NZ :NH3+ -148:sc= -0.203 (180deg=-0.949) USER MOD ----------------------------------------------------------------- ATOM 252 N VAL A 18 -21.465 -4.141 -3.302 1.00 0.00 N ATOM 253 CA VAL A 18 -20.637 -2.911 -3.233 1.00 0.00 C ATOM 254 C VAL A 18 -19.156 -3.290 -3.267 1.00 0.00 C ATOM 255 O VAL A 18 -18.510 -3.397 -2.244 1.00 0.00 O ATOM 256 CB VAL A 18 -20.940 -2.177 -1.933 1.00 0.00 C ATOM 257 CG1 VAL A 18 -22.264 -1.422 -2.067 1.00 0.00 C ATOM 258 CG2 VAL A 18 -21.039 -3.187 -0.789 1.00 0.00 C ATOM 0 HA VAL A 18 -20.866 -2.267 -4.082 1.00 0.00 H new ATOM 0 HB VAL A 18 -20.140 -1.467 -1.722 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -22.479 -0.897 -1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -22.191 -0.701 -2.881 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -23.066 -2.129 -2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -21.256 -2.663 0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -21.838 -3.898 -0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -20.094 -3.721 -0.693 1.00 0.00 H new ATOM 268 N THR A 19 -18.614 -3.493 -4.432 1.00 0.00 N ATOM 269 CA THR A 19 -17.175 -3.866 -4.526 1.00 0.00 C ATOM 270 C THR A 19 -16.331 -2.606 -4.726 1.00 0.00 C ATOM 271 O THR A 19 -16.443 -1.922 -5.724 1.00 0.00 O ATOM 272 CB THR A 19 -16.969 -4.799 -5.716 1.00 0.00 C ATOM 273 OG1 THR A 19 -17.794 -4.378 -6.795 1.00 0.00 O ATOM 274 CG2 THR A 19 -17.333 -6.231 -5.320 1.00 0.00 C ATOM 0 H THR A 19 -19.103 -3.417 -5.324 1.00 0.00 H new ATOM 0 HA THR A 19 -16.872 -4.368 -3.607 1.00 0.00 H new ATOM 0 HB THR A 19 -15.924 -4.767 -6.023 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.701 -3.411 -6.920 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.184 -6.893 -6.173 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.697 -6.553 -4.495 1.00 0.00 H new ATOM 0 HG23 THR A 19 -18.377 -6.268 -5.009 1.00 0.00 H new ATOM 282 N ILE A 20 -15.476 -2.300 -3.790 1.00 0.00 N ATOM 283 CA ILE A 20 -14.616 -1.094 -3.926 1.00 0.00 C ATOM 284 C ILE A 20 -13.263 -1.538 -4.488 1.00 0.00 C ATOM 285 O ILE A 20 -13.063 -2.704 -4.766 1.00 0.00 O ATOM 286 CB ILE A 20 -14.449 -0.464 -2.542 1.00 0.00 C ATOM 287 CG1 ILE A 20 -13.864 0.945 -2.663 1.00 0.00 C ATOM 288 CG2 ILE A 20 -13.512 -1.328 -1.713 1.00 0.00 C ATOM 289 CD1 ILE A 20 -14.706 1.914 -1.829 1.00 0.00 C ATOM 0 H ILE A 20 -15.336 -2.836 -2.934 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.059 -0.358 -4.598 1.00 0.00 H new ATOM 0 HB ILE A 20 -15.425 -0.399 -2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.830 0.953 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -13.854 1.259 -3.707 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.388 -0.885 -0.725 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -13.933 -2.328 -1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.542 -1.391 -2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -14.293 2.919 -1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.733 1.912 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -14.693 1.602 -0.785 1.00 0.00 H new ATOM 301 N LYS A 21 -12.330 -0.645 -4.672 1.00 0.00 N ATOM 302 CA LYS A 21 -11.021 -1.084 -5.229 1.00 0.00 C ATOM 303 C LYS A 21 -9.868 -0.274 -4.634 1.00 0.00 C ATOM 304 O LYS A 21 -10.043 0.804 -4.102 1.00 0.00 O ATOM 305 CB LYS A 21 -11.024 -0.906 -6.747 1.00 0.00 C ATOM 306 CG LYS A 21 -10.974 -2.280 -7.419 1.00 0.00 C ATOM 307 CD LYS A 21 -10.544 -2.122 -8.878 1.00 0.00 C ATOM 308 CE LYS A 21 -11.183 -3.224 -9.723 1.00 0.00 C ATOM 309 NZ LYS A 21 -10.615 -3.183 -11.099 1.00 0.00 N ATOM 0 H LYS A 21 -12.414 0.350 -4.465 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.879 -2.134 -4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.919 -0.368 -7.060 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.168 -0.306 -7.056 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.275 -2.929 -6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.953 -2.757 -7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.844 -1.143 -9.252 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.458 -2.174 -8.955 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.998 -4.198 -9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.264 -3.089 -9.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.048 -3.932 -11.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.813 -2.257 -11.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.587 -3.331 -11.055 1.00 0.00 H new ATOM 323 N ALA A 22 -8.684 -0.804 -4.747 1.00 0.00 N ATOM 324 CA ALA A 22 -7.468 -0.117 -4.230 1.00 0.00 C ATOM 325 C ALA A 22 -6.268 -0.733 -4.943 1.00 0.00 C ATOM 326 O ALA A 22 -5.665 -1.670 -4.464 1.00 0.00 O ATOM 327 CB ALA A 22 -7.346 -0.338 -2.722 1.00 0.00 C ATOM 0 H ALA A 22 -8.503 -1.706 -5.187 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.521 0.956 -4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.454 0.167 -2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.226 0.066 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.270 -1.406 -2.516 1.00 0.00 H new ATOM 333 N ASN A 23 -5.946 -0.242 -6.106 1.00 0.00 N ATOM 334 CA ASN A 23 -4.822 -0.833 -6.882 1.00 0.00 C ATOM 335 C ASN A 23 -3.468 -0.365 -6.353 1.00 0.00 C ATOM 336 O ASN A 23 -3.313 0.744 -5.883 1.00 0.00 O ATOM 337 CB ASN A 23 -4.956 -0.415 -8.340 1.00 0.00 C ATOM 338 CG ASN A 23 -5.880 -1.374 -9.072 1.00 0.00 C ATOM 339 OD1 ASN A 23 -6.275 -2.383 -8.533 1.00 0.00 O ATOM 340 ND2 ASN A 23 -6.256 -1.088 -10.285 1.00 0.00 N ATOM 0 H ASN A 23 -6.414 0.546 -6.554 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.870 -1.917 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.349 0.600 -8.401 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.976 -0.407 -8.816 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.886 -1.715 -10.785 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.921 -0.237 -10.735 1.00 0.00 H new ATOM 347 N LEU A 24 -2.483 -1.214 -6.452 1.00 0.00 N ATOM 348 CA LEU A 24 -1.117 -0.860 -5.989 1.00 0.00 C ATOM 349 C LEU A 24 -0.171 -0.992 -7.181 1.00 0.00 C ATOM 350 O LEU A 24 0.241 -2.077 -7.535 1.00 0.00 O ATOM 351 CB LEU A 24 -0.695 -1.825 -4.886 1.00 0.00 C ATOM 352 CG LEU A 24 -1.819 -1.950 -3.856 1.00 0.00 C ATOM 353 CD1 LEU A 24 -1.255 -2.570 -2.584 1.00 0.00 C ATOM 354 CD2 LEU A 24 -2.392 -0.566 -3.531 1.00 0.00 C ATOM 0 H LEU A 24 -2.571 -2.153 -6.841 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.092 0.157 -5.597 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.468 -2.802 -5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.215 -1.467 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.613 -2.577 -4.262 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.048 -2.664 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.850 -3.557 -2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.463 -1.934 -2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.191 -0.666 -2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.604 0.068 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.789 -0.114 -4.440 1.00 0.00 H new ATOM 366 N ILE A 25 0.152 0.092 -7.825 1.00 0.00 N ATOM 367 CA ILE A 25 1.039 -0.001 -9.016 1.00 0.00 C ATOM 368 C ILE A 25 2.448 0.486 -8.697 1.00 0.00 C ATOM 369 O ILE A 25 2.665 1.633 -8.372 1.00 0.00 O ATOM 370 CB ILE A 25 0.458 0.849 -10.136 1.00 0.00 C ATOM 371 CG1 ILE A 25 -0.989 0.397 -10.394 1.00 0.00 C ATOM 372 CG2 ILE A 25 1.312 0.670 -11.396 1.00 0.00 C ATOM 373 CD1 ILE A 25 -1.384 0.670 -11.846 1.00 0.00 C ATOM 0 H ILE A 25 -0.157 1.033 -7.581 1.00 0.00 H new ATOM 0 HA ILE A 25 1.099 -1.046 -9.320 1.00 0.00 H new ATOM 0 HB ILE A 25 0.460 1.903 -9.860 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.088 -0.667 -10.178 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.666 0.923 -9.721 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.901 1.277 -12.203 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.335 0.985 -11.190 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.308 -0.379 -11.692 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.411 0.344 -12.011 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.305 1.738 -12.050 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.718 0.123 -12.513 1.00 0.00 H new ATOM 385 N PHE A 26 3.408 -0.384 -8.823 1.00 0.00 N ATOM 386 CA PHE A 26 4.815 0.002 -8.559 1.00 0.00 C ATOM 387 C PHE A 26 5.516 0.255 -9.881 1.00 0.00 C ATOM 388 O PHE A 26 5.036 -0.102 -10.937 1.00 0.00 O ATOM 389 CB PHE A 26 5.509 -1.123 -7.817 1.00 0.00 C ATOM 390 CG PHE A 26 4.845 -1.306 -6.473 1.00 0.00 C ATOM 391 CD1 PHE A 26 5.227 -0.509 -5.388 1.00 0.00 C ATOM 392 CD2 PHE A 26 3.832 -2.258 -6.319 1.00 0.00 C ATOM 393 CE1 PHE A 26 4.595 -0.667 -4.150 1.00 0.00 C ATOM 394 CE2 PHE A 26 3.200 -2.414 -5.084 1.00 0.00 C ATOM 395 CZ PHE A 26 3.579 -1.619 -3.999 1.00 0.00 C ATOM 0 H PHE A 26 3.274 -1.356 -9.101 1.00 0.00 H new ATOM 0 HA PHE A 26 4.847 0.907 -7.953 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.453 -2.046 -8.394 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.566 -0.893 -7.687 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.009 0.227 -5.506 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.538 -2.873 -7.157 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.891 -0.055 -3.311 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.418 -3.149 -4.967 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.089 -1.739 -3.044 1.00 0.00 H new ATOM 405 N ALA A 27 6.648 0.873 -9.822 1.00 0.00 N ATOM 406 CA ALA A 27 7.402 1.164 -11.067 1.00 0.00 C ATOM 407 C ALA A 27 8.172 -0.084 -11.481 1.00 0.00 C ATOM 408 O ALA A 27 8.414 -0.322 -12.647 1.00 0.00 O ATOM 409 CB ALA A 27 8.381 2.311 -10.817 1.00 0.00 C ATOM 0 H ALA A 27 7.091 1.194 -8.961 1.00 0.00 H new ATOM 0 HA ALA A 27 6.710 1.451 -11.859 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.934 2.523 -11.732 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.829 3.200 -10.512 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.079 2.028 -10.029 1.00 0.00 H new ATOM 415 N ASN A 28 8.581 -0.873 -10.526 1.00 0.00 N ATOM 416 CA ASN A 28 9.360 -2.084 -10.854 1.00 0.00 C ATOM 417 C ASN A 28 9.036 -3.215 -9.873 1.00 0.00 C ATOM 418 O ASN A 28 8.951 -4.367 -10.254 1.00 0.00 O ATOM 419 CB ASN A 28 10.839 -1.743 -10.750 1.00 0.00 C ATOM 420 CG ASN A 28 11.059 -0.612 -9.738 1.00 0.00 C ATOM 421 OD1 ASN A 28 10.330 -0.489 -8.777 1.00 0.00 O ATOM 422 ND2 ASN A 28 12.044 0.225 -9.916 1.00 0.00 N ATOM 0 H ASN A 28 8.405 -0.725 -9.532 1.00 0.00 H new ATOM 0 HA ASN A 28 9.108 -2.415 -11.861 1.00 0.00 H new ATOM 0 HB2 ASN A 28 11.401 -2.626 -10.446 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.219 -1.444 -11.727 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.199 0.980 -9.248 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.659 0.124 -10.723 1.00 0.00 H new ATOM 429 N GLY A 29 8.871 -2.902 -8.616 1.00 0.00 N ATOM 430 CA GLY A 29 8.568 -3.963 -7.614 1.00 0.00 C ATOM 431 C GLY A 29 7.547 -4.940 -8.193 1.00 0.00 C ATOM 432 O GLY A 29 7.687 -6.142 -8.072 1.00 0.00 O ATOM 0 H GLY A 29 8.933 -1.956 -8.240 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.481 -4.494 -7.344 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.179 -3.514 -6.700 1.00 0.00 H new ATOM 436 N SER A 30 6.524 -4.428 -8.822 1.00 0.00 N ATOM 437 CA SER A 30 5.478 -5.306 -9.417 1.00 0.00 C ATOM 438 C SER A 30 4.181 -4.509 -9.555 1.00 0.00 C ATOM 439 O SER A 30 4.055 -3.418 -9.047 1.00 0.00 O ATOM 440 CB SER A 30 5.226 -6.508 -8.503 1.00 0.00 C ATOM 441 OG SER A 30 5.884 -7.649 -9.033 1.00 0.00 O ATOM 0 H SER A 30 6.368 -3.428 -8.950 1.00 0.00 H new ATOM 0 HA SER A 30 5.813 -5.657 -10.393 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.592 -6.298 -7.498 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.156 -6.698 -8.420 1.00 0.00 H new ATOM 0 HG SER A 30 6.850 -7.563 -8.896 1.00 0.00 H new ATOM 447 N THR A 31 3.211 -5.050 -10.224 1.00 0.00 N ATOM 448 CA THR A 31 1.919 -4.326 -10.367 1.00 0.00 C ATOM 449 C THR A 31 0.819 -5.201 -9.756 1.00 0.00 C ATOM 450 O THR A 31 0.784 -6.395 -9.974 1.00 0.00 O ATOM 451 CB THR A 31 1.622 -4.094 -11.851 1.00 0.00 C ATOM 452 OG1 THR A 31 0.393 -3.393 -11.984 1.00 0.00 O ATOM 453 CG2 THR A 31 1.521 -5.443 -12.565 1.00 0.00 C ATOM 0 H THR A 31 3.253 -5.962 -10.679 1.00 0.00 H new ATOM 0 HA THR A 31 1.965 -3.361 -9.862 1.00 0.00 H new ATOM 0 HB THR A 31 2.424 -3.506 -12.296 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.203 -3.243 -12.934 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.310 -5.280 -13.622 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.464 -5.981 -12.462 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.718 -6.031 -12.121 1.00 0.00 H new ATOM 461 N GLN A 32 -0.074 -4.641 -8.986 1.00 0.00 N ATOM 462 CA GLN A 32 -1.139 -5.484 -8.377 1.00 0.00 C ATOM 463 C GLN A 32 -2.403 -4.655 -8.172 1.00 0.00 C ATOM 464 O GLN A 32 -2.411 -3.458 -8.364 1.00 0.00 O ATOM 465 CB GLN A 32 -0.655 -6.015 -7.024 1.00 0.00 C ATOM 466 CG GLN A 32 -0.974 -7.507 -6.916 1.00 0.00 C ATOM 467 CD GLN A 32 -1.305 -7.855 -5.463 1.00 0.00 C ATOM 468 OE1 GLN A 32 -2.459 -7.955 -5.098 1.00 0.00 O ATOM 469 NE2 GLN A 32 -0.333 -8.046 -4.614 1.00 0.00 N ATOM 0 H GLN A 32 -0.112 -3.648 -8.755 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.361 -6.318 -9.042 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.418 -5.854 -6.921 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.139 -5.470 -6.214 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.816 -7.757 -7.562 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.124 -8.097 -7.258 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.636 -7.962 -4.921 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.542 -8.279 -3.643 1.00 0.00 H new ATOM 478 N THR A 33 -3.470 -5.294 -7.787 1.00 0.00 N ATOM 479 CA THR A 33 -4.740 -4.571 -7.564 1.00 0.00 C ATOM 480 C THR A 33 -5.372 -5.081 -6.268 1.00 0.00 C ATOM 481 O THR A 33 -5.866 -6.189 -6.208 1.00 0.00 O ATOM 482 CB THR A 33 -5.687 -4.873 -8.714 1.00 0.00 C ATOM 483 OG1 THR A 33 -5.873 -6.278 -8.813 1.00 0.00 O ATOM 484 CG2 THR A 33 -5.103 -4.337 -10.021 1.00 0.00 C ATOM 0 H THR A 33 -3.512 -6.299 -7.617 1.00 0.00 H new ATOM 0 HA THR A 33 -4.554 -3.499 -7.501 1.00 0.00 H new ATOM 0 HB THR A 33 -6.647 -4.390 -8.529 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.860 -6.674 -7.916 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.786 -4.556 -10.842 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.965 -3.259 -9.942 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.141 -4.813 -10.212 1.00 0.00 H new ATOM 492 N ALA A 34 -5.364 -4.297 -5.234 1.00 0.00 N ATOM 493 CA ALA A 34 -5.968 -4.762 -3.955 1.00 0.00 C ATOM 494 C ALA A 34 -7.357 -4.145 -3.793 1.00 0.00 C ATOM 495 O ALA A 34 -7.541 -2.959 -3.959 1.00 0.00 O ATOM 496 CB ALA A 34 -5.082 -4.337 -2.788 1.00 0.00 C ATOM 0 H ALA A 34 -4.968 -3.357 -5.215 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.053 -5.849 -3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.525 -4.678 -1.852 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.092 -4.779 -2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.995 -3.251 -2.774 1.00 0.00 H new ATOM 502 N GLU A 35 -8.339 -4.943 -3.476 1.00 0.00 N ATOM 503 CA GLU A 35 -9.711 -4.392 -3.318 1.00 0.00 C ATOM 504 C GLU A 35 -10.368 -4.988 -2.073 1.00 0.00 C ATOM 505 O GLU A 35 -9.964 -6.018 -1.573 1.00 0.00 O ATOM 506 CB GLU A 35 -10.541 -4.752 -4.551 1.00 0.00 C ATOM 507 CG GLU A 35 -10.494 -6.266 -4.772 1.00 0.00 C ATOM 508 CD GLU A 35 -9.419 -6.597 -5.808 1.00 0.00 C ATOM 509 OE1 GLU A 35 -9.380 -5.929 -6.828 1.00 0.00 O ATOM 510 OE2 GLU A 35 -8.651 -7.513 -5.564 1.00 0.00 O ATOM 0 H GLU A 35 -8.250 -5.947 -3.321 1.00 0.00 H new ATOM 0 HA GLU A 35 -9.657 -3.309 -3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -11.572 -4.425 -4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.153 -4.233 -5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -10.278 -6.775 -3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -11.465 -6.625 -5.113 1.00 0.00 H new ATOM 517 N PHE A 36 -11.389 -4.344 -1.578 1.00 0.00 N ATOM 518 CA PHE A 36 -12.094 -4.855 -0.375 1.00 0.00 C ATOM 519 C PHE A 36 -13.587 -4.558 -0.541 1.00 0.00 C ATOM 520 O PHE A 36 -14.070 -3.507 -0.166 1.00 0.00 O ATOM 521 CB PHE A 36 -11.554 -4.175 0.888 1.00 0.00 C ATOM 522 CG PHE A 36 -10.412 -3.230 0.554 1.00 0.00 C ATOM 523 CD1 PHE A 36 -10.670 -2.066 -0.165 1.00 0.00 C ATOM 524 CD2 PHE A 36 -9.101 -3.523 0.963 1.00 0.00 C ATOM 525 CE1 PHE A 36 -9.631 -1.184 -0.485 1.00 0.00 C ATOM 526 CE2 PHE A 36 -8.054 -2.643 0.644 1.00 0.00 C ATOM 527 CZ PHE A 36 -8.318 -1.476 -0.079 1.00 0.00 C ATOM 0 H PHE A 36 -11.766 -3.477 -1.961 1.00 0.00 H new ATOM 0 HA PHE A 36 -11.932 -5.928 -0.272 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -12.356 -3.623 1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -11.210 -4.931 1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -11.679 -1.842 -0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.898 -4.424 1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.838 -0.282 -1.042 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.045 -2.868 0.957 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.513 -0.799 -0.325 1.00 0.00 H new ATOM 537 N LYS A 37 -14.317 -5.472 -1.128 1.00 0.00 N ATOM 538 CA LYS A 37 -15.772 -5.243 -1.356 1.00 0.00 C ATOM 539 C LYS A 37 -16.553 -5.487 -0.068 1.00 0.00 C ATOM 540 O LYS A 37 -15.997 -5.805 0.965 1.00 0.00 O ATOM 541 CB LYS A 37 -16.272 -6.196 -2.442 1.00 0.00 C ATOM 542 CG LYS A 37 -15.963 -7.628 -2.034 1.00 0.00 C ATOM 543 CD LYS A 37 -15.047 -8.271 -3.078 1.00 0.00 C ATOM 544 CE LYS A 37 -14.533 -9.614 -2.551 1.00 0.00 C ATOM 545 NZ LYS A 37 -15.606 -10.640 -2.674 1.00 0.00 N ATOM 0 H LYS A 37 -13.965 -6.370 -1.460 1.00 0.00 H new ATOM 0 HA LYS A 37 -15.923 -4.211 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -17.345 -6.070 -2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -15.793 -5.965 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -15.483 -7.643 -1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -16.887 -8.199 -1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.590 -8.419 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.209 -7.610 -3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.652 -9.924 -3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.228 -9.515 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.257 -11.552 -2.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -16.434 -10.344 -2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.877 -10.741 -3.673 1.00 0.00 H new ATOM 559 N GLY A 38 -17.844 -5.320 -0.125 1.00 0.00 N ATOM 560 CA GLY A 38 -18.681 -5.517 1.091 1.00 0.00 C ATOM 561 C GLY A 38 -19.136 -4.146 1.589 1.00 0.00 C ATOM 562 O GLY A 38 -20.309 -3.827 1.586 1.00 0.00 O ATOM 0 H GLY A 38 -18.358 -5.054 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -19.543 -6.143 0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.111 -6.032 1.865 1.00 0.00 H new ATOM 566 N THR A 39 -18.207 -3.326 1.994 1.00 0.00 N ATOM 567 CA THR A 39 -18.567 -1.963 2.471 1.00 0.00 C ATOM 568 C THR A 39 -18.454 -0.997 1.292 1.00 0.00 C ATOM 569 O THR A 39 -18.165 -1.402 0.183 1.00 0.00 O ATOM 570 CB THR A 39 -17.605 -1.544 3.583 1.00 0.00 C ATOM 571 OG1 THR A 39 -17.925 -0.231 4.015 1.00 0.00 O ATOM 572 CG2 THR A 39 -16.167 -1.577 3.059 1.00 0.00 C ATOM 0 H THR A 39 -17.210 -3.542 2.015 1.00 0.00 H new ATOM 0 HA THR A 39 -19.584 -1.953 2.863 1.00 0.00 H new ATOM 0 HB THR A 39 -17.698 -2.234 4.422 1.00 0.00 H new ATOM 0 HG1 THR A 39 -18.885 -0.173 4.202 1.00 0.00 H new ATOM 0 HG21 THR A 39 -15.483 -1.278 3.853 1.00 0.00 H new ATOM 0 HG22 THR A 39 -15.922 -2.587 2.731 1.00 0.00 H new ATOM 0 HG23 THR A 39 -16.070 -0.889 2.219 1.00 0.00 H new ATOM 580 N PHE A 40 -18.683 0.274 1.496 1.00 0.00 N ATOM 581 CA PHE A 40 -18.581 1.206 0.343 1.00 0.00 C ATOM 582 C PHE A 40 -17.508 2.268 0.571 1.00 0.00 C ATOM 583 O PHE A 40 -16.341 2.039 0.324 1.00 0.00 O ATOM 584 CB PHE A 40 -19.936 1.867 0.069 1.00 0.00 C ATOM 585 CG PHE A 40 -19.847 2.638 -1.232 1.00 0.00 C ATOM 586 CD1 PHE A 40 -19.432 3.980 -1.237 1.00 0.00 C ATOM 587 CD2 PHE A 40 -20.150 2.000 -2.441 1.00 0.00 C ATOM 588 CE1 PHE A 40 -19.321 4.675 -2.444 1.00 0.00 C ATOM 589 CE2 PHE A 40 -20.043 2.701 -3.649 1.00 0.00 C ATOM 590 CZ PHE A 40 -19.625 4.037 -3.650 1.00 0.00 C ATOM 0 H PHE A 40 -18.930 0.697 2.391 1.00 0.00 H new ATOM 0 HA PHE A 40 -18.289 0.622 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -20.719 1.111 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -20.202 2.536 0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -19.198 4.475 -0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -20.466 0.967 -2.442 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -19.000 5.706 -2.445 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -20.283 2.210 -4.581 1.00 0.00 H new ATOM 0 HZ PHE A 40 -19.537 4.575 -4.582 1.00 0.00 H new ATOM 600 N GLU A 41 -17.878 3.434 1.008 1.00 0.00 N ATOM 601 CA GLU A 41 -16.862 4.495 1.198 1.00 0.00 C ATOM 602 C GLU A 41 -16.114 4.262 2.506 1.00 0.00 C ATOM 603 O GLU A 41 -15.151 4.936 2.809 1.00 0.00 O ATOM 604 CB GLU A 41 -17.559 5.854 1.184 1.00 0.00 C ATOM 605 CG GLU A 41 -16.517 6.979 1.193 1.00 0.00 C ATOM 606 CD GLU A 41 -17.203 8.314 1.498 1.00 0.00 C ATOM 607 OE1 GLU A 41 -17.978 8.766 0.670 1.00 0.00 O ATOM 608 OE2 GLU A 41 -16.940 8.865 2.554 1.00 0.00 O ATOM 0 H GLU A 41 -18.836 3.697 1.241 1.00 0.00 H new ATOM 0 HA GLU A 41 -16.131 4.472 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.190 5.939 0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.212 5.946 2.052 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -15.751 6.773 1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.014 7.030 0.227 1.00 0.00 H new ATOM 615 N LYS A 42 -16.526 3.287 3.266 1.00 0.00 N ATOM 616 CA LYS A 42 -15.812 2.988 4.522 1.00 0.00 C ATOM 617 C LYS A 42 -14.504 2.280 4.160 1.00 0.00 C ATOM 618 O LYS A 42 -13.573 2.222 4.937 1.00 0.00 O ATOM 619 CB LYS A 42 -16.669 2.076 5.404 1.00 0.00 C ATOM 620 CG LYS A 42 -18.115 2.582 5.417 1.00 0.00 C ATOM 621 CD LYS A 42 -18.783 2.189 6.737 1.00 0.00 C ATOM 622 CE LYS A 42 -19.806 1.080 6.480 1.00 0.00 C ATOM 623 NZ LYS A 42 -20.769 1.023 7.616 1.00 0.00 N ATOM 0 H LYS A 42 -17.327 2.688 3.066 1.00 0.00 H new ATOM 0 HA LYS A 42 -15.609 3.907 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -16.635 1.053 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -16.271 2.056 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -18.133 3.665 5.297 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -18.667 2.159 4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -18.032 1.848 7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -19.273 3.055 7.181 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -20.337 1.269 5.547 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -19.300 0.121 6.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -21.465 0.270 7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -20.255 0.824 8.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -21.260 1.936 7.701 1.00 0.00 H new ATOM 637 N ALA A 43 -14.434 1.746 2.965 1.00 0.00 N ATOM 638 CA ALA A 43 -13.200 1.046 2.518 1.00 0.00 C ATOM 639 C ALA A 43 -12.310 2.023 1.753 1.00 0.00 C ATOM 640 O ALA A 43 -11.149 1.767 1.533 1.00 0.00 O ATOM 641 CB ALA A 43 -13.570 -0.119 1.600 1.00 0.00 C ATOM 0 H ALA A 43 -15.188 1.768 2.278 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.668 0.667 3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.663 -0.629 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -14.206 -0.820 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.105 0.260 0.729 1.00 0.00 H new ATOM 647 N THR A 44 -12.846 3.140 1.336 1.00 0.00 N ATOM 648 CA THR A 44 -12.008 4.125 0.584 1.00 0.00 C ATOM 649 C THR A 44 -10.843 4.577 1.466 1.00 0.00 C ATOM 650 O THR A 44 -9.705 4.571 1.049 1.00 0.00 O ATOM 651 CB THR A 44 -12.853 5.341 0.193 1.00 0.00 C ATOM 652 OG1 THR A 44 -14.164 5.202 0.719 1.00 0.00 O ATOM 653 CG2 THR A 44 -12.923 5.443 -1.332 1.00 0.00 C ATOM 0 H THR A 44 -13.818 3.413 1.481 1.00 0.00 H new ATOM 0 HA THR A 44 -11.624 3.652 -0.320 1.00 0.00 H new ATOM 0 HB THR A 44 -12.396 6.244 0.599 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.126 5.207 1.698 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.524 6.308 -1.612 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.917 5.555 -1.736 1.00 0.00 H new ATOM 0 HG23 THR A 44 -13.378 4.539 -1.737 1.00 0.00 H new ATOM 661 N SER A 45 -11.114 4.964 2.685 1.00 0.00 N ATOM 662 CA SER A 45 -10.010 5.405 3.586 1.00 0.00 C ATOM 663 C SER A 45 -9.224 4.178 4.046 1.00 0.00 C ATOM 664 O SER A 45 -8.027 4.234 4.229 1.00 0.00 O ATOM 665 CB SER A 45 -10.594 6.128 4.801 1.00 0.00 C ATOM 666 OG SER A 45 -11.559 7.076 4.364 1.00 0.00 O ATOM 0 H SER A 45 -12.048 4.994 3.094 1.00 0.00 H new ATOM 0 HA SER A 45 -9.349 6.087 3.051 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.054 5.410 5.480 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.801 6.629 5.357 1.00 0.00 H new ATOM 0 HG SER A 45 -11.937 7.540 5.140 1.00 0.00 H new ATOM 672 N GLU A 46 -9.885 3.065 4.216 1.00 0.00 N ATOM 673 CA GLU A 46 -9.160 1.837 4.639 1.00 0.00 C ATOM 674 C GLU A 46 -8.231 1.417 3.502 1.00 0.00 C ATOM 675 O GLU A 46 -7.228 0.761 3.704 1.00 0.00 O ATOM 676 CB GLU A 46 -10.162 0.725 4.921 1.00 0.00 C ATOM 677 CG GLU A 46 -9.421 -0.525 5.400 1.00 0.00 C ATOM 678 CD GLU A 46 -8.463 -0.146 6.528 1.00 0.00 C ATOM 679 OE1 GLU A 46 -8.933 0.382 7.522 1.00 0.00 O ATOM 680 OE2 GLU A 46 -7.278 -0.387 6.377 1.00 0.00 O ATOM 0 H GLU A 46 -10.890 2.955 4.081 1.00 0.00 H new ATOM 0 HA GLU A 46 -8.584 2.030 5.544 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.876 1.049 5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.733 0.499 4.020 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.134 -1.272 5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -8.869 -0.973 4.574 1.00 0.00 H new ATOM 687 N ALA A 47 -8.562 1.816 2.305 1.00 0.00 N ATOM 688 CA ALA A 47 -7.719 1.479 1.129 1.00 0.00 C ATOM 689 C ALA A 47 -6.556 2.459 1.081 1.00 0.00 C ATOM 690 O ALA A 47 -5.417 2.090 0.879 1.00 0.00 O ATOM 691 CB ALA A 47 -8.549 1.610 -0.148 1.00 0.00 C ATOM 0 H ALA A 47 -9.392 2.369 2.092 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.349 0.457 1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.931 1.363 -1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -9.397 0.927 -0.102 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -8.912 2.634 -0.243 1.00 0.00 H new ATOM 697 N TYR A 48 -6.841 3.713 1.283 1.00 0.00 N ATOM 698 CA TYR A 48 -5.769 4.726 1.272 1.00 0.00 C ATOM 699 C TYR A 48 -4.776 4.352 2.362 1.00 0.00 C ATOM 700 O TYR A 48 -3.585 4.561 2.248 1.00 0.00 O ATOM 701 CB TYR A 48 -6.380 6.095 1.545 1.00 0.00 C ATOM 702 CG TYR A 48 -5.735 7.118 0.648 1.00 0.00 C ATOM 703 CD1 TYR A 48 -4.364 7.380 0.748 1.00 0.00 C ATOM 704 CD2 TYR A 48 -6.514 7.807 -0.289 1.00 0.00 C ATOM 705 CE1 TYR A 48 -3.770 8.330 -0.089 1.00 0.00 C ATOM 706 CE2 TYR A 48 -5.921 8.759 -1.126 1.00 0.00 C ATOM 707 CZ TYR A 48 -4.548 9.020 -1.024 1.00 0.00 C ATOM 708 OH TYR A 48 -3.960 9.956 -1.853 1.00 0.00 O ATOM 0 H TYR A 48 -7.779 4.076 1.456 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.262 4.763 0.308 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -7.455 6.067 1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -6.235 6.368 2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.764 6.848 1.472 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.572 7.604 -0.366 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.711 8.531 -0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.521 9.292 -1.849 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.028 9.705 -2.020 1.00 0.00 H new ATOM 718 N ALA A 49 -5.272 3.746 3.400 1.00 0.00 N ATOM 719 CA ALA A 49 -4.385 3.288 4.496 1.00 0.00 C ATOM 720 C ALA A 49 -3.760 1.977 4.034 1.00 0.00 C ATOM 721 O ALA A 49 -2.655 1.632 4.401 1.00 0.00 O ATOM 722 CB ALA A 49 -5.204 3.056 5.768 1.00 0.00 C ATOM 0 H ALA A 49 -6.263 3.547 3.536 1.00 0.00 H new ATOM 0 HA ALA A 49 -3.620 4.031 4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.545 2.720 6.569 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -5.689 3.987 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.962 2.296 5.579 1.00 0.00 H new ATOM 728 N TYR A 50 -4.465 1.260 3.199 1.00 0.00 N ATOM 729 CA TYR A 50 -3.935 -0.017 2.657 1.00 0.00 C ATOM 730 C TYR A 50 -2.577 0.270 2.014 1.00 0.00 C ATOM 731 O TYR A 50 -1.575 -0.325 2.354 1.00 0.00 O ATOM 732 CB TYR A 50 -4.922 -0.539 1.612 1.00 0.00 C ATOM 733 CG TYR A 50 -4.649 -1.986 1.310 1.00 0.00 C ATOM 734 CD1 TYR A 50 -4.926 -2.969 2.264 1.00 0.00 C ATOM 735 CD2 TYR A 50 -4.131 -2.343 0.065 1.00 0.00 C ATOM 736 CE1 TYR A 50 -4.681 -4.314 1.969 1.00 0.00 C ATOM 737 CE2 TYR A 50 -3.888 -3.683 -0.231 1.00 0.00 C ATOM 738 CZ TYR A 50 -4.162 -4.672 0.720 1.00 0.00 C ATOM 739 OH TYR A 50 -3.923 -5.998 0.425 1.00 0.00 O ATOM 0 H TYR A 50 -5.396 1.512 2.868 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.814 -0.766 3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.943 -0.423 1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -4.841 0.051 0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.328 -2.691 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.918 -1.581 -0.670 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.892 -5.076 2.705 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.488 -3.958 -1.196 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.564 -6.071 -0.484 1.00 0.00 H new ATOM 749 N ALA A 51 -2.538 1.210 1.111 1.00 0.00 N ATOM 750 CA ALA A 51 -1.247 1.583 0.465 1.00 0.00 C ATOM 751 C ALA A 51 -0.370 2.276 1.502 1.00 0.00 C ATOM 752 O ALA A 51 0.833 2.358 1.356 1.00 0.00 O ATOM 753 CB ALA A 51 -1.521 2.530 -0.699 1.00 0.00 C ATOM 0 H ALA A 51 -3.349 1.739 0.791 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.741 0.695 0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.579 2.805 -1.174 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -2.164 2.035 -1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.016 3.428 -0.329 1.00 0.00 H new ATOM 759 N ASP A 52 -0.955 2.752 2.565 1.00 0.00 N ATOM 760 CA ASP A 52 -0.133 3.401 3.615 1.00 0.00 C ATOM 761 C ASP A 52 0.759 2.322 4.229 1.00 0.00 C ATOM 762 O ASP A 52 1.918 2.544 4.513 1.00 0.00 O ATOM 763 CB ASP A 52 -1.038 4.007 4.688 1.00 0.00 C ATOM 764 CG ASP A 52 -0.252 5.046 5.490 1.00 0.00 C ATOM 765 OD1 ASP A 52 0.616 5.677 4.911 1.00 0.00 O ATOM 766 OD2 ASP A 52 -0.533 5.194 6.668 1.00 0.00 O ATOM 0 H ASP A 52 -1.958 2.719 2.749 1.00 0.00 H new ATOM 0 HA ASP A 52 0.471 4.203 3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.908 4.472 4.225 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.409 3.225 5.350 1.00 0.00 H new ATOM 771 N THR A 53 0.223 1.139 4.407 1.00 0.00 N ATOM 772 CA THR A 53 1.036 0.027 4.969 1.00 0.00 C ATOM 773 C THR A 53 1.880 -0.584 3.845 1.00 0.00 C ATOM 774 O THR A 53 2.686 -1.466 4.070 1.00 0.00 O ATOM 775 CB THR A 53 0.112 -1.035 5.596 1.00 0.00 C ATOM 776 OG1 THR A 53 0.783 -1.643 6.689 1.00 0.00 O ATOM 777 CG2 THR A 53 -0.260 -2.115 4.572 1.00 0.00 C ATOM 0 H THR A 53 -0.744 0.900 4.186 1.00 0.00 H new ATOM 0 HA THR A 53 1.696 0.404 5.750 1.00 0.00 H new ATOM 0 HB THR A 53 -0.803 -0.546 5.931 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.201 -2.319 7.095 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.912 -2.852 5.041 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.778 -1.655 3.730 1.00 0.00 H new ATOM 0 HG23 THR A 53 0.646 -2.607 4.216 1.00 0.00 H new ATOM 785 N LEU A 54 1.711 -0.109 2.633 1.00 0.00 N ATOM 786 CA LEU A 54 2.512 -0.647 1.493 1.00 0.00 C ATOM 787 C LEU A 54 3.841 0.104 1.427 1.00 0.00 C ATOM 788 O LEU A 54 4.325 0.451 0.371 1.00 0.00 O ATOM 789 CB LEU A 54 1.742 -0.453 0.182 1.00 0.00 C ATOM 790 CG LEU A 54 2.055 -1.603 -0.781 1.00 0.00 C ATOM 791 CD1 LEU A 54 3.558 -1.884 -0.784 1.00 0.00 C ATOM 792 CD2 LEU A 54 1.304 -2.857 -0.332 1.00 0.00 C ATOM 0 H LEU A 54 1.051 0.629 2.387 1.00 0.00 H new ATOM 0 HA LEU A 54 2.696 -1.711 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 54 0.671 -0.415 0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.015 0.499 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 54 1.741 -1.326 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.774 -2.703 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.094 -0.991 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.879 -2.159 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.524 -3.677 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.619 -3.129 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.232 -2.660 -0.336 1.00 0.00 H new ATOM 804 N LYS A 55 4.411 0.368 2.564 1.00 0.00 N ATOM 805 CA LYS A 55 5.702 1.109 2.628 1.00 0.00 C ATOM 806 C LYS A 55 6.885 0.163 2.380 1.00 0.00 C ATOM 807 O LYS A 55 7.760 0.026 3.212 1.00 0.00 O ATOM 808 CB LYS A 55 5.845 1.730 4.021 1.00 0.00 C ATOM 809 CG LYS A 55 5.880 0.616 5.073 1.00 0.00 C ATOM 810 CD LYS A 55 4.533 0.548 5.798 1.00 0.00 C ATOM 811 CE LYS A 55 4.762 0.309 7.292 1.00 0.00 C ATOM 812 NZ LYS A 55 5.176 -1.105 7.516 1.00 0.00 N ATOM 0 H LYS A 55 4.031 0.097 3.471 1.00 0.00 H new ATOM 0 HA LYS A 55 5.705 1.882 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.757 2.325 4.074 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.012 2.405 4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.096 -0.340 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.680 0.804 5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.982 1.476 5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.925 -0.254 5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.530 0.987 7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.850 0.524 7.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.331 -1.265 8.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.429 -1.744 7.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.057 -1.295 6.997 1.00 0.00 H new ATOM 826 N LYS A 56 6.933 -0.477 1.240 1.00 0.00 N ATOM 827 CA LYS A 56 8.076 -1.396 0.941 1.00 0.00 C ATOM 828 C LYS A 56 9.280 -0.586 0.436 1.00 0.00 C ATOM 829 O LYS A 56 10.197 -1.133 -0.147 1.00 0.00 O ATOM 830 CB LYS A 56 7.660 -2.400 -0.134 1.00 0.00 C ATOM 831 CG LYS A 56 6.879 -1.677 -1.222 1.00 0.00 C ATOM 832 CD LYS A 56 6.961 -2.475 -2.522 1.00 0.00 C ATOM 833 CE LYS A 56 6.566 -3.929 -2.252 1.00 0.00 C ATOM 834 NZ LYS A 56 5.897 -4.495 -3.457 1.00 0.00 N ATOM 0 H LYS A 56 6.232 -0.404 0.503 1.00 0.00 H new ATOM 0 HA LYS A 56 8.352 -1.926 1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.541 -2.880 -0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.049 -3.189 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.838 -1.559 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 56 7.283 -0.676 -1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.299 -2.040 -3.271 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.972 -2.430 -2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.450 -4.517 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.897 -3.982 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.408 -5.376 -3.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.206 -3.810 -3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.609 -4.695 -4.188 1.00 0.00 H new ATOM 848 N ASP A 57 9.271 0.708 0.650 1.00 0.00 N ATOM 849 CA ASP A 57 10.395 1.581 0.190 1.00 0.00 C ATOM 850 C ASP A 57 10.133 2.056 -1.242 1.00 0.00 C ATOM 851 O ASP A 57 11.040 2.183 -2.038 1.00 0.00 O ATOM 852 CB ASP A 57 11.721 0.819 0.242 1.00 0.00 C ATOM 853 CG ASP A 57 12.879 1.812 0.362 1.00 0.00 C ATOM 854 OD1 ASP A 57 13.153 2.241 1.471 1.00 0.00 O ATOM 855 OD2 ASP A 57 13.471 2.128 -0.657 1.00 0.00 O ATOM 0 H ASP A 57 8.520 1.203 1.132 1.00 0.00 H new ATOM 0 HA ASP A 57 10.458 2.443 0.854 1.00 0.00 H new ATOM 0 HB2 ASP A 57 11.726 0.135 1.091 1.00 0.00 H new ATOM 0 HB3 ASP A 57 11.840 0.213 -0.656 1.00 0.00 H new ATOM 860 N ASN A 58 8.899 2.331 -1.574 1.00 0.00 N ATOM 861 CA ASN A 58 8.590 2.809 -2.949 1.00 0.00 C ATOM 862 C ASN A 58 8.836 4.316 -3.032 1.00 0.00 C ATOM 863 O ASN A 58 9.738 4.774 -3.705 1.00 0.00 O ATOM 864 CB ASN A 58 7.131 2.517 -3.275 1.00 0.00 C ATOM 865 CG ASN A 58 6.712 1.191 -2.653 1.00 0.00 C ATOM 866 OD1 ASN A 58 6.987 0.142 -3.201 1.00 0.00 O ATOM 867 ND2 ASN A 58 6.036 1.190 -1.531 1.00 0.00 N ATOM 0 H ASN A 58 8.095 2.245 -0.952 1.00 0.00 H new ATOM 0 HA ASN A 58 9.232 2.294 -3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.498 3.321 -2.898 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.992 2.481 -4.355 1.00 0.00 H new ATOM 0 HD21 ASN A 58 5.739 0.307 -1.115 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.807 2.072 -1.073 1.00 0.00 H new ATOM 874 N GLY A 59 8.038 5.093 -2.354 1.00 0.00 N ATOM 875 CA GLY A 59 8.223 6.572 -2.394 1.00 0.00 C ATOM 876 C GLY A 59 6.860 7.258 -2.412 1.00 0.00 C ATOM 877 O GLY A 59 6.660 8.256 -3.074 1.00 0.00 O ATOM 0 H GLY A 59 7.265 4.768 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 59 8.795 6.901 -1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.795 6.853 -3.278 1.00 0.00 H new ATOM 881 N GLU A 60 5.925 6.718 -1.693 1.00 0.00 N ATOM 882 CA GLU A 60 4.566 7.307 -1.650 1.00 0.00 C ATOM 883 C GLU A 60 3.925 7.195 -3.026 1.00 0.00 C ATOM 884 O GLU A 60 4.501 6.661 -3.953 1.00 0.00 O ATOM 885 CB GLU A 60 4.644 8.769 -1.216 1.00 0.00 C ATOM 886 CG GLU A 60 5.072 8.825 0.250 1.00 0.00 C ATOM 887 CD GLU A 60 4.164 9.792 1.014 1.00 0.00 C ATOM 888 OE1 GLU A 60 2.961 9.727 0.817 1.00 0.00 O ATOM 889 OE2 GLU A 60 4.688 10.580 1.785 1.00 0.00 O ATOM 0 H GLU A 60 6.047 5.880 -1.124 1.00 0.00 H new ATOM 0 HA GLU A 60 3.956 6.765 -0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.357 9.310 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.676 9.253 -1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.016 7.831 0.694 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.110 9.150 0.324 1.00 0.00 H new ATOM 896 N TYR A 61 2.725 7.667 -3.156 1.00 0.00 N ATOM 897 CA TYR A 61 2.023 7.561 -4.466 1.00 0.00 C ATOM 898 C TYR A 61 0.934 8.628 -4.573 1.00 0.00 C ATOM 899 O TYR A 61 0.652 9.348 -3.636 1.00 0.00 O ATOM 900 CB TYR A 61 1.358 6.191 -4.534 1.00 0.00 C ATOM 901 CG TYR A 61 0.518 6.022 -3.292 1.00 0.00 C ATOM 902 CD1 TYR A 61 -0.773 6.560 -3.238 1.00 0.00 C ATOM 903 CD2 TYR A 61 1.038 5.343 -2.183 1.00 0.00 C ATOM 904 CE1 TYR A 61 -1.540 6.422 -2.076 1.00 0.00 C ATOM 905 CE2 TYR A 61 0.273 5.203 -1.028 1.00 0.00 C ATOM 906 CZ TYR A 61 -1.018 5.743 -0.971 1.00 0.00 C ATOM 907 OH TYR A 61 -1.772 5.606 0.176 1.00 0.00 O ATOM 0 H TYR A 61 2.195 8.123 -2.414 1.00 0.00 H new ATOM 0 HA TYR A 61 2.740 7.698 -5.275 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.739 6.111 -5.427 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.110 5.404 -4.596 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -1.177 7.082 -4.093 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.034 4.927 -2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -2.535 6.840 -2.033 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.676 4.677 -0.175 1.00 0.00 H new ATOM 0 HH TYR A 61 -2.481 6.283 0.184 1.00 0.00 H new ATOM 917 N THR A 62 0.294 8.704 -5.709 1.00 0.00 N ATOM 918 CA THR A 62 -0.810 9.686 -5.889 1.00 0.00 C ATOM 919 C THR A 62 -2.115 8.900 -6.023 1.00 0.00 C ATOM 920 O THR A 62 -2.198 7.951 -6.777 1.00 0.00 O ATOM 921 CB THR A 62 -0.573 10.517 -7.153 1.00 0.00 C ATOM 922 OG1 THR A 62 -1.747 11.256 -7.455 1.00 0.00 O ATOM 923 CG2 THR A 62 -0.236 9.593 -8.324 1.00 0.00 C ATOM 0 H THR A 62 0.491 8.123 -6.524 1.00 0.00 H new ATOM 0 HA THR A 62 -0.856 10.364 -5.037 1.00 0.00 H new ATOM 0 HB THR A 62 0.259 11.201 -6.986 1.00 0.00 H new ATOM 0 HG1 THR A 62 -1.598 11.791 -8.263 1.00 0.00 H new ATOM 0 HG21 THR A 62 -0.068 10.189 -9.221 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.665 9.025 -8.092 1.00 0.00 H new ATOM 0 HG23 THR A 62 -1.064 8.905 -8.495 1.00 0.00 H new ATOM 931 N VAL A 63 -3.126 9.259 -5.284 1.00 0.00 N ATOM 932 CA VAL A 63 -4.404 8.497 -5.365 1.00 0.00 C ATOM 933 C VAL A 63 -5.211 8.927 -6.587 1.00 0.00 C ATOM 934 O VAL A 63 -5.626 10.062 -6.708 1.00 0.00 O ATOM 935 CB VAL A 63 -5.227 8.749 -4.105 1.00 0.00 C ATOM 936 CG1 VAL A 63 -5.577 10.234 -4.011 1.00 0.00 C ATOM 937 CG2 VAL A 63 -6.516 7.928 -4.165 1.00 0.00 C ATOM 0 H VAL A 63 -3.124 10.042 -4.631 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.171 7.436 -5.453 1.00 0.00 H new ATOM 0 HB VAL A 63 -4.647 8.455 -3.230 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -6.165 10.413 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.660 10.822 -3.969 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.156 10.527 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.104 8.108 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.094 8.222 -5.041 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.270 6.868 -4.232 1.00 0.00 H new ATOM 947 N ASP A 64 -5.459 8.012 -7.484 1.00 0.00 N ATOM 948 CA ASP A 64 -6.260 8.340 -8.684 1.00 0.00 C ATOM 949 C ASP A 64 -7.728 8.116 -8.346 1.00 0.00 C ATOM 950 O ASP A 64 -8.142 7.023 -8.014 1.00 0.00 O ATOM 951 CB ASP A 64 -5.861 7.422 -9.832 1.00 0.00 C ATOM 952 CG ASP A 64 -4.352 7.512 -10.059 1.00 0.00 C ATOM 953 OD1 ASP A 64 -3.728 8.358 -9.439 1.00 0.00 O ATOM 954 OD2 ASP A 64 -3.844 6.735 -10.852 1.00 0.00 O ATOM 0 H ASP A 64 -5.136 7.046 -7.431 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.089 9.375 -8.981 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -6.144 6.394 -9.605 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -6.393 7.706 -10.740 1.00 0.00 H new ATOM 959 N VAL A 65 -8.514 9.144 -8.406 1.00 0.00 N ATOM 960 CA VAL A 65 -9.955 8.997 -8.066 1.00 0.00 C ATOM 961 C VAL A 65 -10.765 8.690 -9.327 1.00 0.00 C ATOM 962 O VAL A 65 -10.871 9.503 -10.224 1.00 0.00 O ATOM 963 CB VAL A 65 -10.462 10.295 -7.437 1.00 0.00 C ATOM 964 CG1 VAL A 65 -11.973 10.201 -7.215 1.00 0.00 C ATOM 965 CG2 VAL A 65 -9.764 10.514 -6.094 1.00 0.00 C ATOM 0 H VAL A 65 -8.225 10.084 -8.676 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.073 8.175 -7.360 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.245 11.130 -8.103 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -12.333 11.127 -6.767 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.472 10.043 -8.171 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.192 9.366 -6.549 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -10.124 11.439 -5.643 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -9.983 9.678 -5.430 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.687 10.581 -6.250 1.00 0.00 H new ATOM 975 N ALA A 66 -11.344 7.523 -9.395 1.00 0.00 N ATOM 976 CA ALA A 66 -12.159 7.156 -10.587 1.00 0.00 C ATOM 977 C ALA A 66 -13.298 6.234 -10.149 1.00 0.00 C ATOM 978 O ALA A 66 -13.354 5.797 -9.016 1.00 0.00 O ATOM 979 CB ALA A 66 -11.278 6.440 -11.613 1.00 0.00 C ATOM 0 H ALA A 66 -11.287 6.805 -8.673 1.00 0.00 H new ATOM 0 HA ALA A 66 -12.572 8.057 -11.041 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -11.877 6.173 -12.484 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -10.467 7.100 -11.920 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -10.862 5.536 -11.168 1.00 0.00 H new ATOM 985 N ASP A 67 -14.210 5.940 -11.033 1.00 0.00 N ATOM 986 CA ASP A 67 -15.348 5.054 -10.660 1.00 0.00 C ATOM 987 C ASP A 67 -16.223 5.750 -9.616 1.00 0.00 C ATOM 988 O ASP A 67 -16.703 5.132 -8.692 1.00 0.00 O ATOM 989 CB ASP A 67 -14.817 3.749 -10.089 1.00 0.00 C ATOM 990 CG ASP A 67 -15.841 2.635 -10.309 1.00 0.00 C ATOM 991 OD1 ASP A 67 -16.781 2.561 -9.534 1.00 0.00 O ATOM 992 OD2 ASP A 67 -15.669 1.874 -11.248 1.00 0.00 O ATOM 0 H ASP A 67 -14.217 6.274 -11.997 1.00 0.00 H new ATOM 0 HA ASP A 67 -15.943 4.844 -11.548 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.873 3.488 -10.568 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -14.613 3.863 -9.024 1.00 0.00 H new ATOM 997 N LYS A 68 -16.430 7.033 -9.771 1.00 0.00 N ATOM 998 CA LYS A 68 -17.280 7.806 -8.810 1.00 0.00 C ATOM 999 C LYS A 68 -16.673 7.793 -7.401 1.00 0.00 C ATOM 1000 O LYS A 68 -17.381 7.786 -6.413 1.00 0.00 O ATOM 1001 CB LYS A 68 -18.713 7.234 -8.797 1.00 0.00 C ATOM 1002 CG LYS A 68 -18.857 6.099 -7.777 1.00 0.00 C ATOM 1003 CD LYS A 68 -19.960 6.449 -6.777 1.00 0.00 C ATOM 1004 CE LYS A 68 -21.050 5.378 -6.829 1.00 0.00 C ATOM 1005 NZ LYS A 68 -22.386 6.020 -6.676 1.00 0.00 N ATOM 0 H LYS A 68 -16.041 7.587 -10.534 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.320 8.844 -9.141 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -19.421 8.029 -8.561 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -18.968 6.866 -9.791 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -19.096 5.166 -8.287 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -17.913 5.944 -7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -19.547 6.514 -5.771 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -20.383 7.426 -7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -21.000 4.839 -7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.894 4.646 -6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -23.127 5.291 -6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -22.431 6.515 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -22.534 6.702 -7.447 1.00 0.00 H new ATOM 1019 N GLY A 69 -15.373 7.804 -7.295 1.00 0.00 N ATOM 1020 CA GLY A 69 -14.742 7.806 -5.944 1.00 0.00 C ATOM 1021 C GLY A 69 -14.809 6.404 -5.342 1.00 0.00 C ATOM 1022 O GLY A 69 -15.030 6.236 -4.159 1.00 0.00 O ATOM 0 H GLY A 69 -14.723 7.812 -8.081 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -13.704 8.131 -6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -15.254 8.516 -5.294 1.00 0.00 H new ATOM 1026 N TYR A 70 -14.628 5.396 -6.147 1.00 0.00 N ATOM 1027 CA TYR A 70 -14.688 4.013 -5.629 1.00 0.00 C ATOM 1028 C TYR A 70 -13.396 3.271 -5.973 1.00 0.00 C ATOM 1029 O TYR A 70 -12.873 2.515 -5.179 1.00 0.00 O ATOM 1030 CB TYR A 70 -15.862 3.296 -6.266 1.00 0.00 C ATOM 1031 CG TYR A 70 -16.538 2.430 -5.235 1.00 0.00 C ATOM 1032 CD1 TYR A 70 -16.770 2.923 -3.942 1.00 0.00 C ATOM 1033 CD2 TYR A 70 -16.933 1.131 -5.572 1.00 0.00 C ATOM 1034 CE1 TYR A 70 -17.396 2.113 -2.987 1.00 0.00 C ATOM 1035 CE2 TYR A 70 -17.558 0.324 -4.622 1.00 0.00 C ATOM 1036 CZ TYR A 70 -17.790 0.809 -3.332 1.00 0.00 C ATOM 1037 OH TYR A 70 -18.410 -0.001 -2.408 1.00 0.00 O ATOM 0 H TYR A 70 -14.440 5.477 -7.146 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.809 4.037 -4.546 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -16.570 4.020 -6.669 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -15.520 2.686 -7.102 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -16.466 3.927 -3.684 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -16.754 0.753 -6.568 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -17.575 2.488 -1.990 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -17.864 -0.678 -4.884 1.00 0.00 H new ATOM 0 HH TYR A 70 -19.114 0.504 -1.950 1.00 0.00 H new ATOM 1047 N THR A 71 -12.881 3.483 -7.150 1.00 0.00 N ATOM 1048 CA THR A 71 -11.627 2.790 -7.551 1.00 0.00 C ATOM 1049 C THR A 71 -10.452 3.751 -7.393 1.00 0.00 C ATOM 1050 O THR A 71 -10.455 4.843 -7.928 1.00 0.00 O ATOM 1051 CB THR A 71 -11.736 2.345 -9.009 1.00 0.00 C ATOM 1052 OG1 THR A 71 -13.006 1.742 -9.225 1.00 0.00 O ATOM 1053 CG2 THR A 71 -10.629 1.339 -9.320 1.00 0.00 C ATOM 0 H THR A 71 -13.275 4.108 -7.853 1.00 0.00 H new ATOM 0 HA THR A 71 -11.470 1.916 -6.919 1.00 0.00 H new ATOM 0 HB THR A 71 -11.630 3.210 -9.664 1.00 0.00 H new ATOM 0 HG1 THR A 71 -13.078 1.458 -10.160 1.00 0.00 H new ATOM 0 HG21 THR A 71 -10.707 1.022 -10.360 1.00 0.00 H new ATOM 0 HG22 THR A 71 -9.657 1.804 -9.155 1.00 0.00 H new ATOM 0 HG23 THR A 71 -10.732 0.472 -8.668 1.00 0.00 H new ATOM 1061 N LEU A 72 -9.447 3.361 -6.660 1.00 0.00 N ATOM 1062 CA LEU A 72 -8.277 4.264 -6.470 1.00 0.00 C ATOM 1063 C LEU A 72 -7.030 3.628 -7.079 1.00 0.00 C ATOM 1064 O LEU A 72 -6.410 2.765 -6.489 1.00 0.00 O ATOM 1065 CB LEU A 72 -8.025 4.522 -4.975 1.00 0.00 C ATOM 1066 CG LEU A 72 -9.169 3.959 -4.127 1.00 0.00 C ATOM 1067 CD1 LEU A 72 -8.763 3.968 -2.653 1.00 0.00 C ATOM 1068 CD2 LEU A 72 -10.416 4.824 -4.317 1.00 0.00 C ATOM 0 H LEU A 72 -9.385 2.460 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.494 5.211 -6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -7.083 4.062 -4.675 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -7.927 5.593 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 72 -9.384 2.937 -4.438 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -9.577 3.567 -2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -7.873 3.353 -2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -8.549 4.990 -2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -11.231 4.424 -3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -10.201 5.846 -4.005 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -10.706 4.819 -5.368 1.00 0.00 H new ATOM 1080 N ASN A 73 -6.646 4.056 -8.248 1.00 0.00 N ATOM 1081 CA ASN A 73 -5.424 3.484 -8.881 1.00 0.00 C ATOM 1082 C ASN A 73 -4.197 4.154 -8.267 1.00 0.00 C ATOM 1083 O ASN A 73 -3.809 5.240 -8.648 1.00 0.00 O ATOM 1084 CB ASN A 73 -5.454 3.737 -10.382 1.00 0.00 C ATOM 1085 CG ASN A 73 -6.784 3.246 -10.961 1.00 0.00 C ATOM 1086 OD1 ASN A 73 -7.512 2.402 -10.279 1.00 0.00 O flip ATOM 1087 ND2 ASN A 73 -7.164 3.632 -12.049 1.00 0.00 N flip ATOM 0 H ASN A 73 -7.123 4.775 -8.792 1.00 0.00 H new ATOM 0 HA ASN A 73 -5.385 2.409 -8.708 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -5.329 4.801 -10.584 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -4.624 3.221 -10.864 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -6.597 4.291 -12.583 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -8.050 3.297 -12.428 1.00 0.00 H new ATOM 1094 N ILE A 74 -3.598 3.518 -7.302 1.00 0.00 N ATOM 1095 CA ILE A 74 -2.408 4.113 -6.637 1.00 0.00 C ATOM 1096 C ILE A 74 -1.158 3.871 -7.483 1.00 0.00 C ATOM 1097 O ILE A 74 -1.004 2.841 -8.111 1.00 0.00 O ATOM 1098 CB ILE A 74 -2.234 3.467 -5.265 1.00 0.00 C ATOM 1099 CG1 ILE A 74 -3.480 3.740 -4.420 1.00 0.00 C ATOM 1100 CG2 ILE A 74 -1.009 4.056 -4.569 1.00 0.00 C ATOM 1101 CD1 ILE A 74 -4.059 2.417 -3.919 1.00 0.00 C ATOM 0 H ILE A 74 -3.883 2.607 -6.943 1.00 0.00 H new ATOM 0 HA ILE A 74 -2.552 5.188 -6.526 1.00 0.00 H new ATOM 0 HB ILE A 74 -2.097 2.392 -5.384 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -3.226 4.381 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -4.224 4.273 -5.012 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -0.889 3.592 -3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -0.121 3.866 -5.172 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.142 5.131 -4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -4.946 2.613 -3.317 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.329 1.792 -4.770 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -3.315 1.901 -3.312 1.00 0.00 H new ATOM 1113 N LYS A 75 -0.261 4.817 -7.496 1.00 0.00 N ATOM 1114 CA LYS A 75 0.988 4.662 -8.289 1.00 0.00 C ATOM 1115 C LYS A 75 2.179 5.065 -7.421 1.00 0.00 C ATOM 1116 O LYS A 75 2.480 6.232 -7.267 1.00 0.00 O ATOM 1117 CB LYS A 75 0.927 5.561 -9.518 1.00 0.00 C ATOM 1118 CG LYS A 75 1.607 4.863 -10.699 1.00 0.00 C ATOM 1119 CD LYS A 75 0.558 4.137 -11.540 1.00 0.00 C ATOM 1120 CE LYS A 75 0.917 4.270 -13.020 1.00 0.00 C ATOM 1121 NZ LYS A 75 0.828 5.700 -13.425 1.00 0.00 N ATOM 0 H LYS A 75 -0.341 5.697 -6.987 1.00 0.00 H new ATOM 0 HA LYS A 75 1.096 3.625 -8.608 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -0.110 5.787 -9.764 1.00 0.00 H new ATOM 0 HB3 LYS A 75 1.420 6.511 -9.311 1.00 0.00 H new ATOM 0 HG2 LYS A 75 2.136 5.594 -11.311 1.00 0.00 H new ATOM 0 HG3 LYS A 75 2.351 4.154 -10.336 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.513 3.085 -11.258 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.430 4.559 -11.354 1.00 0.00 H new ATOM 0 HE2 LYS A 75 1.924 3.893 -13.196 1.00 0.00 H new ATOM 0 HE3 LYS A 75 0.240 3.667 -13.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 0.533 5.761 -14.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 0.131 6.188 -12.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 1.758 6.151 -13.312 1.00 0.00 H new ATOM 1135 N PHE A 76 2.861 4.112 -6.848 1.00 0.00 N ATOM 1136 CA PHE A 76 4.030 4.458 -5.988 1.00 0.00 C ATOM 1137 C PHE A 76 5.200 4.877 -6.880 1.00 0.00 C ATOM 1138 O PHE A 76 5.491 4.248 -7.878 1.00 0.00 O ATOM 1139 CB PHE A 76 4.442 3.257 -5.119 1.00 0.00 C ATOM 1140 CG PHE A 76 3.219 2.522 -4.623 1.00 0.00 C ATOM 1141 CD1 PHE A 76 2.636 1.520 -5.402 1.00 0.00 C ATOM 1142 CD2 PHE A 76 2.672 2.846 -3.377 1.00 0.00 C ATOM 1143 CE1 PHE A 76 1.505 0.841 -4.938 1.00 0.00 C ATOM 1144 CE2 PHE A 76 1.540 2.168 -2.910 1.00 0.00 C ATOM 1145 CZ PHE A 76 0.955 1.166 -3.692 1.00 0.00 C ATOM 0 H PHE A 76 2.662 3.115 -6.936 1.00 0.00 H new ATOM 0 HA PHE A 76 3.753 5.279 -5.327 1.00 0.00 H new ATOM 0 HB2 PHE A 76 5.071 2.580 -5.697 1.00 0.00 H new ATOM 0 HB3 PHE A 76 5.037 3.600 -4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.059 1.269 -6.364 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.124 3.620 -2.775 1.00 0.00 H new ATOM 0 HE1 PHE A 76 1.056 0.066 -5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.119 2.418 -1.947 1.00 0.00 H new ATOM 0 HZ PHE A 76 0.080 0.644 -3.335 1.00 0.00 H new ATOM 1155 N ALA A 77 5.867 5.947 -6.535 1.00 0.00 N ATOM 1156 CA ALA A 77 7.010 6.419 -7.369 1.00 0.00 C ATOM 1157 C ALA A 77 8.091 5.339 -7.433 1.00 0.00 C ATOM 1158 O ALA A 77 8.420 4.840 -8.492 1.00 0.00 O ATOM 1159 CB ALA A 77 7.595 7.691 -6.750 1.00 0.00 C ATOM 0 H ALA A 77 5.669 6.514 -5.711 1.00 0.00 H new ATOM 0 HA ALA A 77 6.657 6.629 -8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.431 8.040 -7.356 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.827 8.464 -6.712 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.944 7.477 -5.740 1.00 0.00 H new ATOM 1165 N GLY A 78 8.651 4.976 -6.313 1.00 0.00 N ATOM 1166 CA GLY A 78 9.714 3.932 -6.317 1.00 0.00 C ATOM 1167 C GLY A 78 11.076 4.595 -6.531 1.00 0.00 C ATOM 1168 O GLY A 78 11.381 5.524 -5.802 1.00 0.00 O ATOM 1169 OXT GLY A 78 11.791 4.162 -7.420 1.00 0.00 O ATOM 0 H GLY A 78 8.419 5.357 -5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 78 9.707 3.386 -5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 78 9.523 3.205 -7.107 1.00 0.00 H new