USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 294 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 MET CE :methyl -141:sc= -5.74! (180deg=-6.96!) USER MOD Set 1.2: A 53 THR OG1 : rot 60:sc= -0.713 USER MOD Set 2.1: A 21 CYS SG : rot 144:sc= 1.04 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0544 K(o=1.5,f=0.8) USER MOD Set 2.3: A 40 CYS SG : rot -42:sc= 0.257 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= 0.12 USER MOD Set 3.1: A 32 CYS SG : rot -149:sc= -1.94 USER MOD Set 3.2: A 34 THR OG1 : rot -150:sc= 0 USER MOD Set 3.3: A 48 HIS : no HE2:sc= -3.28 X(o=-5.8,f=-5.8!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -0.546 X(o=-5.8,f=-6) USER MOD Set 4.1: A 20 LYS NZ :NH3+ 174:sc= 0.755 (180deg=0) USER MOD Set 4.2: A 27 THR OG1 : rot 80:sc= 0.696 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -116:sc=-0.00466 (180deg=-2.1!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.347 F(o=-3.2,f=-0.35) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.89 USER MOD Single : A 46 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.38) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.136 F(o=-2!,f=-0.14) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.22 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.954 9.698 -2.131 1.00 0.00 N ATOM 275 CA LYS A 20 1.676 9.955 -1.478 1.00 0.00 C ATOM 276 C LYS A 20 0.515 9.675 -2.427 1.00 0.00 C ATOM 277 O LYS A 20 0.695 9.608 -3.643 1.00 0.00 O ATOM 278 CB LYS A 20 1.612 11.405 -0.991 1.00 0.00 C ATOM 279 CG LYS A 20 2.199 11.607 0.395 1.00 0.00 C ATOM 280 CD LYS A 20 2.817 12.987 0.543 1.00 0.00 C ATOM 281 CE LYS A 20 2.900 13.407 2.002 1.00 0.00 C ATOM 282 NZ LYS A 20 4.184 12.988 2.629 1.00 0.00 N ATOM 0 HA LYS A 20 1.592 9.286 -0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.144 12.041 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.572 11.733 -0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.419 11.475 1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.956 10.846 0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.815 12.988 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.224 13.714 -0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.797 14.490 2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.067 12.970 2.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.245 13.380 3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.225 11.950 2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.980 13.341 2.060 1.00 0.00 H new ATOM 296 N CYS A 21 -0.678 9.513 -1.863 1.00 0.00 N ATOM 297 CA CYS A 21 -1.869 9.241 -2.658 1.00 0.00 C ATOM 298 C CYS A 21 -2.302 10.483 -3.431 1.00 0.00 C ATOM 299 O CYS A 21 -2.520 11.554 -2.864 1.00 0.00 O ATOM 300 CB CYS A 21 -3.010 8.764 -1.757 1.00 0.00 C ATOM 301 SG CYS A 21 -4.527 8.309 -2.657 1.00 0.00 S ATOM 0 H CYS A 21 -0.845 9.566 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.627 8.455 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.669 7.903 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.247 9.551 -1.041 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.086 7.289 -2.077 1.00 0.00 H new ATOM 306 N PRO A 22 -2.430 10.338 -4.759 1.00 0.00 N ATOM 307 CA PRO A 22 -2.839 11.436 -5.639 1.00 0.00 C ATOM 308 C PRO A 22 -4.300 11.825 -5.442 1.00 0.00 C ATOM 309 O PRO A 22 -4.729 12.899 -5.862 1.00 0.00 O ATOM 310 CB PRO A 22 -2.622 10.865 -7.043 1.00 0.00 C ATOM 311 CG PRO A 22 -2.729 9.389 -6.872 1.00 0.00 C ATOM 312 CD PRO A 22 -2.186 9.090 -5.502 1.00 0.00 C ATOM 0 HA PRO A 22 -2.274 12.347 -5.442 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.371 11.238 -7.742 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.647 11.148 -7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.764 9.060 -6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.160 8.865 -7.640 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.696 8.243 -5.043 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.125 8.843 -5.535 1.00 0.00 H new ATOM 320 N VAL A 23 -5.060 10.943 -4.800 1.00 0.00 N ATOM 321 CA VAL A 23 -6.474 11.195 -4.545 1.00 0.00 C ATOM 322 C VAL A 23 -6.682 11.817 -3.170 1.00 0.00 C ATOM 323 O VAL A 23 -7.556 12.665 -2.986 1.00 0.00 O ATOM 324 CB VAL A 23 -7.300 9.899 -4.641 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.770 10.182 -4.372 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.115 9.248 -6.004 1.00 0.00 C ATOM 0 H VAL A 23 -4.721 10.048 -4.447 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.815 11.892 -5.310 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.943 9.204 -3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.338 9.255 -4.444 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.883 10.600 -3.372 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.144 10.895 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.706 8.334 -6.054 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.444 9.935 -6.783 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.062 9.008 -6.153 1.00 0.00 H new ATOM 336 N HIS A 24 -5.874 11.390 -2.204 1.00 0.00 N ATOM 337 CA HIS A 24 -5.969 11.907 -0.844 1.00 0.00 C ATOM 338 C HIS A 24 -4.783 12.812 -0.522 1.00 0.00 C ATOM 339 O HIS A 24 -4.956 13.926 -0.028 1.00 0.00 O ATOM 340 CB HIS A 24 -6.031 10.754 0.159 1.00 0.00 C ATOM 341 CG HIS A 24 -7.324 9.998 0.123 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.532 8.901 -0.686 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.478 10.186 0.804 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.759 8.448 -0.502 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.354 9.210 0.398 1.00 0.00 N ATOM 0 H HIS A 24 -5.147 10.688 -2.338 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.884 12.495 -0.769 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.211 10.065 -0.041 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.878 11.148 1.164 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.846 8.502 -1.326 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.674 10.960 1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.201 7.599 -1.002 1.00 0.00 H new ATOM 353 N GLY A 25 -3.579 12.326 -0.806 1.00 0.00 N ATOM 354 CA GLY A 25 -2.383 13.104 -0.539 1.00 0.00 C ATOM 355 C GLY A 25 -1.639 12.620 0.689 1.00 0.00 C ATOM 356 O GLY A 25 -0.830 13.351 1.262 1.00 0.00 O ATOM 0 H GLY A 25 -3.410 11.408 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.721 13.055 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.656 14.151 -0.405 1.00 0.00 H new ATOM 360 N LYS A 26 -1.912 11.386 1.097 1.00 0.00 N ATOM 361 CA LYS A 26 -1.263 10.804 2.266 1.00 0.00 C ATOM 362 C LYS A 26 -0.257 9.735 1.854 1.00 0.00 C ATOM 363 O LYS A 26 -0.546 8.888 1.008 1.00 0.00 O ATOM 364 CB LYS A 26 -2.308 10.201 3.208 1.00 0.00 C ATOM 365 CG LYS A 26 -3.523 11.088 3.416 1.00 0.00 C ATOM 366 CD LYS A 26 -3.197 12.282 4.298 1.00 0.00 C ATOM 367 CE LYS A 26 -3.442 11.973 5.767 1.00 0.00 C ATOM 368 NZ LYS A 26 -2.533 12.748 6.656 1.00 0.00 N ATOM 0 H LYS A 26 -2.579 10.768 0.635 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.729 11.599 2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.634 9.241 2.809 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.843 10.003 4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.890 11.437 2.451 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.325 10.507 3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.155 12.568 4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.806 13.135 3.998 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.478 12.202 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.299 10.907 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.731 12.509 7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.545 12.511 6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.687 13.766 6.507 1.00 0.00 H new ATOM 382 N THR A 27 0.927 9.777 2.458 1.00 0.00 N ATOM 383 CA THR A 27 1.976 8.812 2.154 1.00 0.00 C ATOM 384 C THR A 27 1.423 7.392 2.120 1.00 0.00 C ATOM 385 O THR A 27 1.245 6.760 3.160 1.00 0.00 O ATOM 386 CB THR A 27 3.118 8.881 3.185 1.00 0.00 C ATOM 387 OG1 THR A 27 3.733 10.174 3.150 1.00 0.00 O ATOM 388 CG2 THR A 27 4.162 7.810 2.908 1.00 0.00 C ATOM 0 H THR A 27 1.183 10.470 3.161 1.00 0.00 H new ATOM 0 HA THR A 27 2.368 9.070 1.170 1.00 0.00 H new ATOM 0 HB THR A 27 2.695 8.707 4.175 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.185 10.811 3.654 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.959 7.878 3.649 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.697 6.826 2.964 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.579 7.958 1.912 1.00 0.00 H new ATOM 396 N MET A 28 1.152 6.896 0.917 1.00 0.00 N ATOM 397 CA MET A 28 0.621 5.549 0.747 1.00 0.00 C ATOM 398 C MET A 28 1.534 4.518 1.403 1.00 0.00 C ATOM 399 O MET A 28 2.701 4.386 1.035 1.00 0.00 O ATOM 400 CB MET A 28 0.453 5.227 -0.739 1.00 0.00 C ATOM 401 CG MET A 28 -0.505 6.161 -1.459 1.00 0.00 C ATOM 402 SD MET A 28 -0.807 5.667 -3.166 1.00 0.00 S ATOM 403 CE MET A 28 0.595 6.418 -3.989 1.00 0.00 C ATOM 0 H MET A 28 1.292 7.407 0.045 1.00 0.00 H new ATOM 0 HA MET A 28 -0.354 5.506 1.233 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.428 5.274 -1.225 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.095 4.203 -0.842 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.452 6.189 -0.920 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.100 7.173 -1.444 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.243 7.178 -4.686 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.248 6.880 -3.248 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.149 5.654 -4.534 1.00 0.00 H new ATOM 413 N GLU A 29 0.995 3.791 2.377 1.00 0.00 N ATOM 414 CA GLU A 29 1.763 2.773 3.084 1.00 0.00 C ATOM 415 C GLU A 29 1.086 1.409 2.979 1.00 0.00 C ATOM 416 O GLU A 29 1.146 0.601 3.907 1.00 0.00 O ATOM 417 CB GLU A 29 1.933 3.160 4.554 1.00 0.00 C ATOM 418 CG GLU A 29 2.199 4.640 4.768 1.00 0.00 C ATOM 419 CD GLU A 29 3.016 4.912 6.016 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.056 4.245 6.200 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.616 5.790 6.808 1.00 0.00 O ATOM 0 H GLU A 29 0.030 3.888 2.694 1.00 0.00 H new ATOM 0 HA GLU A 29 2.746 2.707 2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.033 2.879 5.101 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.757 2.586 4.979 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.724 5.040 3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.249 5.170 4.838 1.00 0.00 H new ATOM 428 N LEU A 30 0.441 1.161 1.845 1.00 0.00 N ATOM 429 CA LEU A 30 -0.250 -0.104 1.618 1.00 0.00 C ATOM 430 C LEU A 30 -0.132 -0.535 0.160 1.00 0.00 C ATOM 431 O LEU A 30 0.400 0.199 -0.674 1.00 0.00 O ATOM 432 CB LEU A 30 -1.724 0.020 2.008 1.00 0.00 C ATOM 433 CG LEU A 30 -2.008 0.680 3.357 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.324 1.441 3.312 1.00 0.00 C ATOM 435 CD2 LEU A 30 -2.030 -0.361 4.466 1.00 0.00 C ATOM 0 H LEU A 30 0.382 1.819 1.068 1.00 0.00 H new ATOM 0 HA LEU A 30 0.221 -0.864 2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.238 0.589 1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.162 -0.978 2.015 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.208 1.390 3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.510 1.904 4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.272 2.213 2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.135 0.752 3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.234 0.127 5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.809 -1.095 4.261 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.063 -0.862 4.514 1.00 0.00 H new ATOM 447 N PHE A 31 -0.632 -1.728 -0.141 1.00 0.00 N ATOM 448 CA PHE A 31 -0.584 -2.257 -1.500 1.00 0.00 C ATOM 449 C PHE A 31 -1.775 -3.171 -1.770 1.00 0.00 C ATOM 450 O PHE A 31 -1.956 -4.189 -1.100 1.00 0.00 O ATOM 451 CB PHE A 31 0.722 -3.021 -1.726 1.00 0.00 C ATOM 452 CG PHE A 31 0.820 -3.649 -3.087 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.275 -2.917 -4.172 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.458 -4.973 -3.281 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.366 -3.493 -5.425 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.547 -5.554 -4.532 1.00 0.00 C ATOM 457 CZ PHE A 31 1.003 -4.813 -5.605 1.00 0.00 C ATOM 0 H PHE A 31 -1.075 -2.348 0.537 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.630 -1.417 -2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.561 -2.339 -1.588 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.815 -3.799 -0.968 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.562 -1.885 -4.037 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.102 -5.557 -2.445 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.721 -2.911 -6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.260 -6.586 -4.670 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.075 -5.265 -6.583 1.00 0.00 H new ATOM 467 N CYS A 32 -2.586 -2.802 -2.755 1.00 0.00 N ATOM 468 CA CYS A 32 -3.761 -3.586 -3.115 1.00 0.00 C ATOM 469 C CYS A 32 -3.356 -4.934 -3.703 1.00 0.00 C ATOM 470 O CYS A 32 -2.337 -5.043 -4.385 1.00 0.00 O ATOM 471 CB CYS A 32 -4.626 -2.819 -4.117 1.00 0.00 C ATOM 472 SG CYS A 32 -6.277 -3.541 -4.380 1.00 0.00 S ATOM 0 H CYS A 32 -2.451 -1.963 -3.319 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.339 -3.764 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.741 -1.792 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.104 -2.775 -5.073 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.666 -3.302 -5.597 1.00 0.00 H new ATOM 477 N GLN A 33 -4.160 -5.957 -3.435 1.00 0.00 N ATOM 478 CA GLN A 33 -3.885 -7.298 -3.938 1.00 0.00 C ATOM 479 C GLN A 33 -4.749 -7.611 -5.155 1.00 0.00 C ATOM 480 O GLN A 33 -4.552 -8.625 -5.826 1.00 0.00 O ATOM 481 CB GLN A 33 -4.130 -8.337 -2.842 1.00 0.00 C ATOM 482 CG GLN A 33 -3.151 -8.241 -1.683 1.00 0.00 C ATOM 483 CD GLN A 33 -2.981 -9.559 -0.952 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.953 -10.271 -0.698 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.742 -9.891 -0.610 1.00 0.00 N ATOM 0 H GLN A 33 -5.008 -5.883 -2.872 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.838 -7.338 -4.239 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.144 -8.218 -2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.068 -9.334 -3.278 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.182 -7.910 -2.057 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.498 -7.483 -0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.966 -9.271 -0.841 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.566 -10.766 -0.117 1.00 0.00 H new ATOM 494 N THR A 34 -5.709 -6.735 -5.434 1.00 0.00 N ATOM 495 CA THR A 34 -6.605 -6.919 -6.569 1.00 0.00 C ATOM 496 C THR A 34 -6.009 -6.328 -7.841 1.00 0.00 C ATOM 497 O THR A 34 -5.838 -7.026 -8.841 1.00 0.00 O ATOM 498 CB THR A 34 -7.979 -6.273 -6.310 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.674 -6.992 -5.286 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.816 -6.253 -7.581 1.00 0.00 C ATOM 0 H THR A 34 -5.886 -5.891 -4.889 1.00 0.00 H new ATOM 0 HA THR A 34 -6.736 -7.993 -6.698 1.00 0.00 H new ATOM 0 HB THR A 34 -7.817 -5.245 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.640 -6.925 -5.437 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.782 -5.792 -7.373 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.298 -5.679 -8.349 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.969 -7.274 -7.932 1.00 0.00 H new ATOM 508 N ASP A 35 -5.695 -5.038 -7.797 1.00 0.00 N ATOM 509 CA ASP A 35 -5.116 -4.352 -8.947 1.00 0.00 C ATOM 510 C ASP A 35 -3.600 -4.249 -8.811 1.00 0.00 C ATOM 511 O ASP A 35 -2.918 -3.766 -9.715 1.00 0.00 O ATOM 512 CB ASP A 35 -5.723 -2.956 -9.095 1.00 0.00 C ATOM 513 CG ASP A 35 -6.161 -2.372 -7.766 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.384 -2.464 -6.793 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.281 -1.823 -7.699 1.00 0.00 O ATOM 0 H ASP A 35 -5.832 -4.446 -6.978 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.345 -4.935 -9.839 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.992 -2.292 -9.557 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.580 -3.005 -9.767 1.00 0.00 H new ATOM 520 N GLN A 36 -3.080 -4.705 -7.676 1.00 0.00 N ATOM 521 CA GLN A 36 -1.645 -4.662 -7.422 1.00 0.00 C ATOM 522 C GLN A 36 -1.108 -3.242 -7.570 1.00 0.00 C ATOM 523 O GLN A 36 -0.134 -3.006 -8.285 1.00 0.00 O ATOM 524 CB GLN A 36 -0.908 -5.601 -8.379 1.00 0.00 C ATOM 525 CG GLN A 36 -0.819 -7.033 -7.878 1.00 0.00 C ATOM 526 CD GLN A 36 -1.994 -7.881 -8.325 1.00 0.00 C ATOM 527 OE1 GLN A 36 -3.179 -7.566 -7.815 1.00 0.00 O flip ATOM 528 NE2 GLN A 36 -1.838 -8.810 -9.118 1.00 0.00 N flip ATOM 0 H GLN A 36 -3.631 -5.108 -6.918 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.473 -4.991 -6.397 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.415 -5.593 -9.344 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.100 -5.220 -8.545 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.107 -7.483 -8.237 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.771 -7.031 -6.789 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.909 -9.017 -9.485 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.638 -9.373 -9.408 1.00 0.00 H new ATOM 537 N THR A 37 -1.751 -2.298 -6.890 1.00 0.00 N ATOM 538 CA THR A 37 -1.340 -0.901 -6.947 1.00 0.00 C ATOM 539 C THR A 37 -1.191 -0.314 -5.548 1.00 0.00 C ATOM 540 O THR A 37 -1.857 -0.750 -4.608 1.00 0.00 O ATOM 541 CB THR A 37 -2.347 -0.051 -7.743 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.781 1.231 -8.039 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.640 0.129 -6.962 1.00 0.00 C ATOM 0 H THR A 37 -2.559 -2.476 -6.293 1.00 0.00 H new ATOM 0 HA THR A 37 -0.375 -0.876 -7.453 1.00 0.00 H new ATOM 0 HB THR A 37 -2.572 -0.572 -8.674 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.427 1.765 -8.547 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.336 0.733 -7.544 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.084 -0.846 -6.764 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.428 0.630 -6.017 1.00 0.00 H new ATOM 551 N CYS A 38 -0.315 0.676 -5.416 1.00 0.00 N ATOM 552 CA CYS A 38 -0.079 1.323 -4.130 1.00 0.00 C ATOM 553 C CYS A 38 -1.247 2.229 -3.756 1.00 0.00 C ATOM 554 O CYS A 38 -1.827 2.897 -4.613 1.00 0.00 O ATOM 555 CB CYS A 38 1.218 2.132 -4.174 1.00 0.00 C ATOM 556 SG CYS A 38 2.679 1.162 -4.612 1.00 0.00 S ATOM 0 H CYS A 38 0.244 1.048 -6.184 1.00 0.00 H new ATOM 0 HA CYS A 38 0.012 0.547 -3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.104 2.942 -4.894 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.380 2.592 -3.199 1.00 0.00 H new ATOM 0 HG CYS A 38 3.725 1.934 -4.625 1.00 0.00 H new ATOM 562 N ILE A 39 -1.587 2.247 -2.471 1.00 0.00 N ATOM 563 CA ILE A 39 -2.686 3.072 -1.984 1.00 0.00 C ATOM 564 C ILE A 39 -2.465 3.479 -0.531 1.00 0.00 C ATOM 565 O ILE A 39 -1.599 2.933 0.154 1.00 0.00 O ATOM 566 CB ILE A 39 -4.035 2.338 -2.100 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.981 1.005 -1.350 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.393 2.115 -3.562 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.342 0.486 -0.941 1.00 0.00 C ATOM 0 H ILE A 39 -1.118 1.700 -1.749 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.712 3.964 -2.609 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.809 2.958 -1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.492 0.262 -1.981 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.364 1.123 -0.460 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.349 1.595 -3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.468 3.077 -4.069 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.619 1.513 -4.038 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.227 -0.461 -0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.825 1.210 -0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.956 0.335 -1.829 1.00 0.00 H new ATOM 581 N CYS A 40 -3.254 4.442 -0.066 1.00 0.00 N ATOM 582 CA CYS A 40 -3.146 4.923 1.306 1.00 0.00 C ATOM 583 C CYS A 40 -4.204 4.274 2.194 1.00 0.00 C ATOM 584 O CYS A 40 -5.093 3.573 1.709 1.00 0.00 O ATOM 585 CB CYS A 40 -3.293 6.445 1.348 1.00 0.00 C ATOM 586 SG CYS A 40 -4.956 7.044 0.905 1.00 0.00 S ATOM 0 H CYS A 40 -3.975 4.905 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.161 4.649 1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.047 6.796 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.566 6.889 0.668 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.403 6.370 -0.113 1.00 0.00 H new ATOM 591 N TYR A 41 -4.102 4.512 3.497 1.00 0.00 N ATOM 592 CA TYR A 41 -5.048 3.950 4.454 1.00 0.00 C ATOM 593 C TYR A 41 -6.463 4.449 4.178 1.00 0.00 C ATOM 594 O TYR A 41 -7.431 3.695 4.282 1.00 0.00 O ATOM 595 CB TYR A 41 -4.637 4.312 5.882 1.00 0.00 C ATOM 596 CG TYR A 41 -3.890 5.622 5.984 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.572 6.825 6.115 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.501 5.658 5.950 1.00 0.00 C ATOM 599 CE1 TYR A 41 -3.894 8.025 6.208 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.814 6.853 6.043 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.515 8.034 6.171 1.00 0.00 C ATOM 602 OH TYR A 41 -1.836 9.227 6.265 1.00 0.00 O ATOM 0 H TYR A 41 -3.373 5.091 3.915 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.036 2.866 4.344 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.529 4.363 6.506 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.012 3.515 6.284 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.652 6.822 6.145 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.949 4.735 5.849 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.441 8.951 6.309 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.734 6.862 6.016 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.871 9.059 6.224 1.00 0.00 H new ATOM 612 N LEU A 42 -6.575 5.725 3.826 1.00 0.00 N ATOM 613 CA LEU A 42 -7.871 6.328 3.534 1.00 0.00 C ATOM 614 C LEU A 42 -8.507 5.683 2.307 1.00 0.00 C ATOM 615 O LEU A 42 -9.717 5.781 2.097 1.00 0.00 O ATOM 616 CB LEU A 42 -7.717 7.833 3.311 1.00 0.00 C ATOM 617 CG LEU A 42 -7.135 8.629 4.479 1.00 0.00 C ATOM 618 CD1 LEU A 42 -6.974 10.093 4.101 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.017 8.488 5.712 1.00 0.00 C ATOM 0 H LEU A 42 -5.784 6.362 3.736 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.524 6.159 4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.081 7.988 2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.696 8.246 3.068 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.150 8.226 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.558 10.643 4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.302 10.176 3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.946 10.510 3.839 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.588 9.061 6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.016 8.864 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.080 7.438 5.996 1.00 0.00 H new ATOM 631 N CYS A 43 -7.685 5.020 1.500 1.00 0.00 N ATOM 632 CA CYS A 43 -8.166 4.357 0.294 1.00 0.00 C ATOM 633 C CYS A 43 -8.736 2.979 0.622 1.00 0.00 C ATOM 634 O CYS A 43 -9.887 2.681 0.304 1.00 0.00 O ATOM 635 CB CYS A 43 -7.034 4.223 -0.726 1.00 0.00 C ATOM 636 SG CYS A 43 -6.882 5.641 -1.859 1.00 0.00 S ATOM 0 H CYS A 43 -6.682 4.928 1.660 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.961 4.968 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.092 4.095 -0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.193 3.318 -1.313 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.897 5.435 -2.682 1.00 0.00 H new ATOM 641 N MET A 44 -7.922 2.145 1.259 1.00 0.00 N ATOM 642 CA MET A 44 -8.345 0.800 1.632 1.00 0.00 C ATOM 643 C MET A 44 -9.666 0.837 2.393 1.00 0.00 C ATOM 644 O MET A 44 -10.343 -0.182 2.532 1.00 0.00 O ATOM 645 CB MET A 44 -7.271 0.121 2.484 1.00 0.00 C ATOM 646 CG MET A 44 -7.191 0.660 3.903 1.00 0.00 C ATOM 647 SD MET A 44 -6.753 -0.612 5.104 1.00 0.00 S ATOM 648 CE MET A 44 -5.224 -1.228 4.403 1.00 0.00 C ATOM 0 H MET A 44 -6.966 2.376 1.528 1.00 0.00 H new ATOM 0 HA MET A 44 -8.489 0.225 0.717 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.472 -0.950 2.521 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.302 0.247 2.001 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.453 1.461 3.942 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.151 1.097 4.176 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.180 -2.311 4.521 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.182 -0.976 3.343 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.378 -0.772 4.918 1.00 0.00 H new ATOM 658 N PHE A 45 -10.027 2.017 2.886 1.00 0.00 N ATOM 659 CA PHE A 45 -11.267 2.187 3.635 1.00 0.00 C ATOM 660 C PHE A 45 -12.417 2.564 2.705 1.00 0.00 C ATOM 661 O PHE A 45 -13.547 2.110 2.884 1.00 0.00 O ATOM 662 CB PHE A 45 -11.094 3.259 4.713 1.00 0.00 C ATOM 663 CG PHE A 45 -9.910 3.025 5.606 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.531 1.738 5.954 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.176 4.092 6.099 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.441 1.520 6.776 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.085 3.879 6.921 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.718 2.592 7.261 1.00 0.00 C ATOM 0 H PHE A 45 -9.478 2.870 2.780 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.507 1.237 4.113 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -10.990 4.232 4.233 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -11.997 3.299 5.323 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.094 0.896 5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.459 5.101 5.838 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.155 0.512 7.039 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.520 4.719 7.297 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.867 2.424 7.905 1.00 0.00 H new ATOM 678 N GLN A 46 -12.119 3.398 1.714 1.00 0.00 N ATOM 679 CA GLN A 46 -13.128 3.838 0.758 1.00 0.00 C ATOM 680 C GLN A 46 -12.810 3.326 -0.643 1.00 0.00 C ATOM 681 O GLN A 46 -13.439 2.386 -1.127 1.00 0.00 O ATOM 682 CB GLN A 46 -13.219 5.365 0.747 1.00 0.00 C ATOM 683 CG GLN A 46 -14.217 5.923 1.748 1.00 0.00 C ATOM 684 CD GLN A 46 -15.610 5.355 1.561 1.00 0.00 C ATOM 685 OE1 GLN A 46 -16.122 4.638 2.421 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.233 5.673 0.431 1.00 0.00 N ATOM 0 H GLN A 46 -11.188 3.782 1.552 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.089 3.426 1.067 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.234 5.781 0.959 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.497 5.697 -0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.872 5.705 2.759 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.255 7.008 1.651 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.772 6.270 -0.255 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -17.173 5.320 0.250 1.00 0.00 H new ATOM 695 N GLU A 47 -11.830 3.951 -1.288 1.00 0.00 N ATOM 696 CA GLU A 47 -11.430 3.557 -2.634 1.00 0.00 C ATOM 697 C GLU A 47 -11.393 2.038 -2.769 1.00 0.00 C ATOM 698 O GLU A 47 -12.163 1.452 -3.530 1.00 0.00 O ATOM 699 CB GLU A 47 -10.059 4.144 -2.975 1.00 0.00 C ATOM 700 CG GLU A 47 -10.112 5.593 -3.430 1.00 0.00 C ATOM 701 CD GLU A 47 -10.292 5.727 -4.929 1.00 0.00 C ATOM 702 OE1 GLU A 47 -9.886 4.801 -5.661 1.00 0.00 O ATOM 703 OE2 GLU A 47 -10.839 6.760 -5.371 1.00 0.00 O ATOM 0 H GLU A 47 -11.299 4.731 -0.901 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.169 3.948 -3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.414 4.071 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.601 3.542 -3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.933 6.100 -2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.193 6.098 -3.132 1.00 0.00 H new ATOM 710 N HIS A 48 -10.491 1.406 -2.024 1.00 0.00 N ATOM 711 CA HIS A 48 -10.353 -0.046 -2.059 1.00 0.00 C ATOM 712 C HIS A 48 -10.872 -0.673 -0.769 1.00 0.00 C ATOM 713 O HIS A 48 -10.093 -1.110 0.079 1.00 0.00 O ATOM 714 CB HIS A 48 -8.890 -0.435 -2.277 1.00 0.00 C ATOM 715 CG HIS A 48 -8.245 0.279 -3.424 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.784 -0.369 -4.551 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.986 1.594 -3.616 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.268 0.516 -5.385 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.378 1.714 -4.841 1.00 0.00 N ATOM 0 H HIS A 48 -9.845 1.876 -1.389 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.949 -0.423 -2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.328 -0.226 -1.367 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.830 -1.510 -2.449 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -7.834 -1.375 -4.715 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.215 2.399 -2.933 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.831 0.297 -6.348 1.00 0.00 H new ATOM 727 N LYS A 49 -12.192 -0.713 -0.626 1.00 0.00 N ATOM 728 CA LYS A 49 -12.817 -1.286 0.561 1.00 0.00 C ATOM 729 C LYS A 49 -12.940 -2.801 0.432 1.00 0.00 C ATOM 730 O LYS A 49 -12.618 -3.540 1.361 1.00 0.00 O ATOM 731 CB LYS A 49 -14.199 -0.669 0.784 1.00 0.00 C ATOM 732 CG LYS A 49 -14.888 -1.159 2.045 1.00 0.00 C ATOM 733 CD LYS A 49 -15.811 -0.100 2.625 1.00 0.00 C ATOM 734 CE LYS A 49 -15.943 -0.240 4.133 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.889 0.759 4.703 1.00 0.00 N ATOM 0 H LYS A 49 -12.851 -0.355 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.184 -1.061 1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.100 0.415 0.832 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.831 -0.893 -0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.461 -2.059 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.138 -1.435 2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.427 0.891 2.383 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.795 -0.182 2.164 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.287 -1.245 4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.964 -0.118 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.951 0.630 5.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.548 1.719 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.830 0.627 4.280 1.00 0.00 H new ATOM 749 N ASN A 50 -13.407 -3.256 -0.726 1.00 0.00 N ATOM 750 CA ASN A 50 -13.572 -4.684 -0.976 1.00 0.00 C ATOM 751 C ASN A 50 -12.222 -5.352 -1.220 1.00 0.00 C ATOM 752 O ASN A 50 -11.823 -6.257 -0.487 1.00 0.00 O ATOM 753 CB ASN A 50 -14.491 -4.910 -2.178 1.00 0.00 C ATOM 754 CG ASN A 50 -15.944 -4.619 -1.857 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.188 -3.506 -1.175 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.837 -5.387 -2.218 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.678 -2.657 -1.506 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.025 -5.133 -0.092 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.169 -4.274 -3.003 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.396 -5.942 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.603 -6.231 -2.740 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.810 -5.179 -1.995 1.00 0.00 H new ATOM 763 N HIS A 51 -11.523 -4.900 -2.257 1.00 0.00 N ATOM 764 CA HIS A 51 -10.217 -5.453 -2.598 1.00 0.00 C ATOM 765 C HIS A 51 -9.417 -5.772 -1.339 1.00 0.00 C ATOM 766 O HIS A 51 -9.529 -5.080 -0.328 1.00 0.00 O ATOM 767 CB HIS A 51 -9.439 -4.474 -3.477 1.00 0.00 C ATOM 768 CG HIS A 51 -10.147 -4.117 -4.748 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.752 -3.077 -5.563 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.229 -4.671 -5.344 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.562 -3.005 -6.604 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.467 -3.961 -6.496 1.00 0.00 N ATOM 0 H HIS A 51 -11.839 -4.153 -2.875 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.375 -6.379 -3.151 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.247 -3.563 -2.910 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.470 -4.909 -3.721 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.799 -5.514 -4.982 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.496 -2.286 -7.407 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.220 -4.143 -7.160 1.00 0.00 H new ATOM 780 N SER A 52 -8.608 -6.825 -1.408 1.00 0.00 N ATOM 781 CA SER A 52 -7.792 -7.239 -0.273 1.00 0.00 C ATOM 782 C SER A 52 -6.506 -6.421 -0.202 1.00 0.00 C ATOM 783 O SER A 52 -5.538 -6.701 -0.911 1.00 0.00 O ATOM 784 CB SER A 52 -7.459 -8.729 -0.373 1.00 0.00 C ATOM 785 OG SER A 52 -8.489 -9.521 0.191 1.00 0.00 O ATOM 0 H SER A 52 -8.500 -7.407 -2.239 1.00 0.00 H new ATOM 0 HA SER A 52 -8.364 -7.063 0.638 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.316 -9.003 -1.418 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.519 -8.930 0.141 1.00 0.00 H new ATOM 0 HG SER A 52 -8.253 -10.469 0.113 1.00 0.00 H new ATOM 791 N THR A 53 -6.502 -5.408 0.659 1.00 0.00 N ATOM 792 CA THR A 53 -5.337 -4.549 0.823 1.00 0.00 C ATOM 793 C THR A 53 -4.428 -5.060 1.934 1.00 0.00 C ATOM 794 O THR A 53 -4.901 -5.505 2.981 1.00 0.00 O ATOM 795 CB THR A 53 -5.749 -3.098 1.138 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.731 -3.083 2.179 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.304 -2.412 -0.101 1.00 0.00 C ATOM 0 H THR A 53 -7.294 -5.163 1.254 1.00 0.00 H new ATOM 0 HA THR A 53 -4.795 -4.568 -0.123 1.00 0.00 H new ATOM 0 HB THR A 53 -4.863 -2.555 1.468 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.359 -3.496 2.986 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.588 -1.389 0.146 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.543 -2.399 -0.881 1.00 0.00 H new ATOM 0 HG23 THR A 53 -7.179 -2.956 -0.457 1.00 0.00 H new ATOM 805 N VAL A 54 -3.121 -4.994 1.702 1.00 0.00 N ATOM 806 CA VAL A 54 -2.146 -5.449 2.685 1.00 0.00 C ATOM 807 C VAL A 54 -1.012 -4.442 2.841 1.00 0.00 C ATOM 808 O VAL A 54 -0.592 -3.808 1.873 1.00 0.00 O ATOM 809 CB VAL A 54 -1.553 -6.817 2.297 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.627 -7.894 2.334 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.905 -6.745 0.923 1.00 0.00 C ATOM 0 H VAL A 54 -2.713 -4.630 0.841 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.675 -5.547 3.633 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.784 -7.080 3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.190 -8.853 2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.041 -7.961 3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.421 -7.641 1.631 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.491 -7.720 0.664 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.653 -6.460 0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.106 -6.003 0.936 1.00 0.00 H new ATOM 821 N THR A 55 -0.518 -4.300 4.067 1.00 0.00 N ATOM 822 CA THR A 55 0.567 -3.370 4.351 1.00 0.00 C ATOM 823 C THR A 55 1.775 -3.646 3.463 1.00 0.00 C ATOM 824 O THR A 55 2.285 -4.766 3.422 1.00 0.00 O ATOM 825 CB THR A 55 1.002 -3.446 5.827 1.00 0.00 C ATOM 826 OG1 THR A 55 1.048 -4.813 6.254 1.00 0.00 O ATOM 827 CG2 THR A 55 0.044 -2.665 6.714 1.00 0.00 C ATOM 0 H THR A 55 -0.853 -4.818 4.879 1.00 0.00 H new ATOM 0 HA THR A 55 0.187 -2.370 4.143 1.00 0.00 H new ATOM 0 HB THR A 55 1.995 -3.004 5.914 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.327 -4.853 7.193 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.371 -2.733 7.751 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.032 -1.620 6.405 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.959 -3.082 6.622 1.00 0.00 H new ATOM 835 N VAL A 56 2.229 -2.619 2.753 1.00 0.00 N ATOM 836 CA VAL A 56 3.379 -2.751 1.866 1.00 0.00 C ATOM 837 C VAL A 56 4.440 -3.661 2.474 1.00 0.00 C ATOM 838 O VAL A 56 4.881 -4.622 1.845 1.00 0.00 O ATOM 839 CB VAL A 56 4.010 -1.380 1.556 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.231 -1.544 0.664 1.00 0.00 C ATOM 841 CG2 VAL A 56 2.988 -0.457 0.911 1.00 0.00 C ATOM 0 H VAL A 56 1.818 -1.686 2.774 1.00 0.00 H new ATOM 0 HA VAL A 56 3.014 -3.192 0.938 1.00 0.00 H new ATOM 0 HB VAL A 56 4.333 -0.927 2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.663 -0.565 0.456 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.969 -2.167 1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.936 -2.017 -0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.451 0.507 0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.632 -0.901 -0.019 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.147 -0.314 1.590 1.00 0.00 H new ATOM 851 N GLU A 57 4.845 -3.351 3.702 1.00 0.00 N ATOM 852 CA GLU A 57 5.855 -4.142 4.395 1.00 0.00 C ATOM 853 C GLU A 57 5.562 -5.634 4.264 1.00 0.00 C ATOM 854 O GLU A 57 6.457 -6.429 3.981 1.00 0.00 O ATOM 855 CB GLU A 57 5.916 -3.750 5.873 1.00 0.00 C ATOM 856 CG GLU A 57 6.526 -2.380 6.114 1.00 0.00 C ATOM 857 CD GLU A 57 6.323 -1.893 7.536 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.158 -1.658 7.921 1.00 0.00 O ATOM 859 OE2 GLU A 57 7.327 -1.747 8.263 1.00 0.00 O ATOM 0 H GLU A 57 4.489 -2.558 4.237 1.00 0.00 H new ATOM 0 HA GLU A 57 6.821 -3.937 3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.908 -3.767 6.287 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.496 -4.497 6.415 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.593 -2.418 5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.085 -1.663 5.422 1.00 0.00 H new ATOM 866 N GLU A 58 4.303 -6.004 4.474 1.00 0.00 N ATOM 867 CA GLU A 58 3.892 -7.400 4.381 1.00 0.00 C ATOM 868 C GLU A 58 4.228 -7.976 3.008 1.00 0.00 C ATOM 869 O GLU A 58 4.726 -9.096 2.898 1.00 0.00 O ATOM 870 CB GLU A 58 2.392 -7.533 4.649 1.00 0.00 C ATOM 871 CG GLU A 58 1.972 -8.925 5.088 1.00 0.00 C ATOM 872 CD GLU A 58 2.381 -9.235 6.515 1.00 0.00 C ATOM 873 OE1 GLU A 58 3.575 -9.519 6.743 1.00 0.00 O ATOM 874 OE2 GLU A 58 1.505 -9.192 7.405 1.00 0.00 O ATOM 0 H GLU A 58 3.550 -5.357 4.710 1.00 0.00 H new ATOM 0 HA GLU A 58 4.439 -7.964 5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.104 -6.817 5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.845 -7.266 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.890 -9.020 4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.415 -9.662 4.419 1.00 0.00 H new