USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=15 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 -134:sc= -5.52! (180deg=-7.95!) USER MOD Set 1.2: A 53 THR OG1 : rot -100:sc= -0.282 USER MOD Set 2.1: A 21 CYS SG : rot 145:sc= 0.94 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0175 X(o=0.15,f=-0.15) USER MOD Set 2.3: A 40 CYS SG : rot -43:sc= -1.07 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= 0.265 USER MOD Set 3.1: A 32 CYS SG : rot 145:sc= -0.0111 USER MOD Set 3.2: A 34 THR OG1 : rot -150:sc= -0.235 USER MOD Set 3.3: A 48 HIS : no HD1:sc= -3.23 X(o=-3.8,f=-4.2!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -0.286 X(o=-3.8,f=-3.8) USER MOD Set 4.1: A 28 MET CE :methyl -156:sc= -0.771 (180deg=-2.81) USER MOD Set 4.2: A 38 CYS SG : rot 38:sc= 0.0729 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.046 X(o=-0.046,f=-0.17) USER MOD Single : A 36 GLN : amide:sc= -0.998 K(o=-1,f=-2.3) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0133 K(o=-0.013,f=-0.98) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.0055) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0981 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.846 9.566 -2.255 1.00 0.00 N ATOM 275 CA LYS A 20 1.580 9.850 -1.590 1.00 0.00 C ATOM 276 C LYS A 20 0.402 9.568 -2.517 1.00 0.00 C ATOM 277 O LYS A 20 0.561 9.502 -3.736 1.00 0.00 O ATOM 278 CB LYS A 20 1.540 11.308 -1.126 1.00 0.00 C ATOM 279 CG LYS A 20 2.073 11.514 0.281 1.00 0.00 C ATOM 280 CD LYS A 20 2.651 12.908 0.460 1.00 0.00 C ATOM 281 CE LYS A 20 2.506 13.391 1.895 1.00 0.00 C ATOM 282 NZ LYS A 20 3.289 14.633 2.144 1.00 0.00 N ATOM 0 HA LYS A 20 1.500 9.196 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.121 11.917 -1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.512 11.667 -1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.271 11.357 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.842 10.771 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.705 12.905 0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.145 13.602 -0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.454 13.576 2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.839 12.609 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.164 14.930 3.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.297 14.451 1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.954 15.387 1.511 1.00 0.00 H new ATOM 296 N CYS A 21 -0.779 9.403 -1.932 1.00 0.00 N ATOM 297 CA CYS A 21 -1.984 9.129 -2.706 1.00 0.00 C ATOM 298 C CYS A 21 -2.400 10.353 -3.516 1.00 0.00 C ATOM 299 O CYS A 21 -2.581 11.449 -2.985 1.00 0.00 O ATOM 300 CB CYS A 21 -3.125 8.706 -1.778 1.00 0.00 C ATOM 301 SG CYS A 21 -4.657 8.242 -2.649 1.00 0.00 S ATOM 0 H CYS A 21 -0.928 9.454 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.765 8.315 -3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.793 7.862 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.343 9.524 -1.091 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.240 7.270 -2.013 1.00 0.00 H new ATOM 306 N PRO A 22 -2.556 10.164 -4.835 1.00 0.00 N ATOM 307 CA PRO A 22 -2.953 11.240 -5.748 1.00 0.00 C ATOM 308 C PRO A 22 -4.401 11.673 -5.539 1.00 0.00 C ATOM 309 O PRO A 22 -4.826 12.714 -6.039 1.00 0.00 O ATOM 310 CB PRO A 22 -2.776 10.614 -7.133 1.00 0.00 C ATOM 311 CG PRO A 22 -2.917 9.149 -6.907 1.00 0.00 C ATOM 312 CD PRO A 22 -2.357 8.885 -5.537 1.00 0.00 C ATOM 0 HA PRO A 22 -2.362 12.143 -5.595 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.527 10.981 -7.832 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.801 10.857 -7.556 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.962 8.844 -6.967 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.376 8.583 -7.665 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.880 8.068 -5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.303 8.610 -5.580 1.00 0.00 H new ATOM 320 N VAL A 23 -5.154 10.866 -4.798 1.00 0.00 N ATOM 321 CA VAL A 23 -6.554 11.166 -4.523 1.00 0.00 C ATOM 322 C VAL A 23 -6.715 11.831 -3.161 1.00 0.00 C ATOM 323 O VAL A 23 -7.537 12.732 -2.991 1.00 0.00 O ATOM 324 CB VAL A 23 -7.419 9.892 -4.566 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.876 10.228 -4.286 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.273 9.194 -5.909 1.00 0.00 C ATOM 0 H VAL A 23 -4.818 10.000 -4.378 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.891 11.851 -5.301 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.072 9.211 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.473 9.316 -4.320 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.962 10.681 -3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.239 10.928 -5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.891 8.296 -5.921 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.593 9.866 -6.705 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.230 8.919 -6.064 1.00 0.00 H new ATOM 336 N HIS A 24 -5.925 11.381 -2.191 1.00 0.00 N ATOM 337 CA HIS A 24 -5.979 11.934 -0.842 1.00 0.00 C ATOM 338 C HIS A 24 -4.752 12.796 -0.559 1.00 0.00 C ATOM 339 O HIS A 24 -4.865 13.899 -0.026 1.00 0.00 O ATOM 340 CB HIS A 24 -6.076 10.810 0.189 1.00 0.00 C ATOM 341 CG HIS A 24 -7.391 10.092 0.170 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.602 8.927 -0.537 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.565 10.379 0.778 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.850 8.530 -0.365 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.456 9.394 0.430 1.00 0.00 N ATOM 0 H HIS A 24 -5.240 10.635 -2.314 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.867 12.562 -0.768 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.276 10.092 0.008 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.912 11.225 1.183 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.903 8.447 -1.104 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.764 11.226 1.418 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.299 7.649 -0.800 1.00 0.00 H new ATOM 353 N GLY A 25 -3.579 12.283 -0.917 1.00 0.00 N ATOM 354 CA GLY A 25 -2.348 13.019 -0.693 1.00 0.00 C ATOM 355 C GLY A 25 -1.596 12.531 0.530 1.00 0.00 C ATOM 356 O GLY A 25 -0.760 13.247 1.081 1.00 0.00 O ATOM 0 H GLY A 25 -3.459 11.371 -1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.708 12.926 -1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.577 14.078 -0.576 1.00 0.00 H new ATOM 360 N LYS A 26 -1.895 11.309 0.957 1.00 0.00 N ATOM 361 CA LYS A 26 -1.242 10.724 2.123 1.00 0.00 C ATOM 362 C LYS A 26 -0.215 9.677 1.703 1.00 0.00 C ATOM 363 O LYS A 26 -0.445 8.904 0.773 1.00 0.00 O ATOM 364 CB LYS A 26 -2.281 10.092 3.051 1.00 0.00 C ATOM 365 CG LYS A 26 -3.399 11.040 3.448 1.00 0.00 C ATOM 366 CD LYS A 26 -2.910 12.108 4.412 1.00 0.00 C ATOM 367 CE LYS A 26 -3.093 11.678 5.859 1.00 0.00 C ATOM 368 NZ LYS A 26 -2.050 12.261 6.747 1.00 0.00 N ATOM 0 H LYS A 26 -2.586 10.704 0.513 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.724 11.521 2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.713 9.220 2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.782 9.735 3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.809 11.514 2.556 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.209 10.475 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.857 12.315 4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.454 13.036 4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.079 11.985 6.207 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.057 10.590 5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.210 11.944 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.110 11.948 6.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.101 13.299 6.707 1.00 0.00 H new ATOM 382 N THR A 27 0.919 9.656 2.397 1.00 0.00 N ATOM 383 CA THR A 27 1.981 8.704 2.097 1.00 0.00 C ATOM 384 C THR A 27 1.448 7.275 2.075 1.00 0.00 C ATOM 385 O THR A 27 1.356 6.622 3.114 1.00 0.00 O ATOM 386 CB THR A 27 3.126 8.797 3.123 1.00 0.00 C ATOM 387 OG1 THR A 27 3.728 10.095 3.069 1.00 0.00 O ATOM 388 CG2 THR A 27 4.179 7.732 2.856 1.00 0.00 C ATOM 0 H THR A 27 1.125 10.288 3.171 1.00 0.00 H new ATOM 0 HA THR A 27 2.366 8.961 1.110 1.00 0.00 H new ATOM 0 HB THR A 27 2.709 8.632 4.116 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.454 10.147 3.725 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.978 7.817 3.593 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.724 6.744 2.927 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.591 7.871 1.857 1.00 0.00 H new ATOM 396 N MET A 28 1.100 6.797 0.885 1.00 0.00 N ATOM 397 CA MET A 28 0.579 5.444 0.729 1.00 0.00 C ATOM 398 C MET A 28 1.524 4.421 1.351 1.00 0.00 C ATOM 399 O MET A 28 2.612 4.173 0.832 1.00 0.00 O ATOM 400 CB MET A 28 0.366 5.124 -0.752 1.00 0.00 C ATOM 401 CG MET A 28 -0.658 6.022 -1.427 1.00 0.00 C ATOM 402 SD MET A 28 -0.734 5.771 -3.211 1.00 0.00 S ATOM 403 CE MET A 28 0.911 6.290 -3.695 1.00 0.00 C ATOM 0 H MET A 28 1.169 7.326 0.015 1.00 0.00 H new ATOM 0 HA MET A 28 -0.378 5.389 1.247 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.318 5.215 -1.275 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.047 4.086 -0.849 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.641 5.834 -0.995 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.414 7.064 -1.221 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.902 6.602 -4.739 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.228 7.125 -3.070 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.606 5.460 -3.571 1.00 0.00 H new ATOM 413 N GLU A 29 1.102 3.832 2.466 1.00 0.00 N ATOM 414 CA GLU A 29 1.913 2.838 3.158 1.00 0.00 C ATOM 415 C GLU A 29 1.314 1.443 3.002 1.00 0.00 C ATOM 416 O GLU A 29 1.608 0.537 3.783 1.00 0.00 O ATOM 417 CB GLU A 29 2.034 3.190 4.642 1.00 0.00 C ATOM 418 CG GLU A 29 2.185 4.679 4.904 1.00 0.00 C ATOM 419 CD GLU A 29 2.846 4.972 6.237 1.00 0.00 C ATOM 420 OE1 GLU A 29 2.199 4.753 7.282 1.00 0.00 O ATOM 421 OE2 GLU A 29 4.012 5.421 6.234 1.00 0.00 O ATOM 0 H GLU A 29 0.204 4.026 2.909 1.00 0.00 H new ATOM 0 HA GLU A 29 2.906 2.840 2.709 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.151 2.825 5.166 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.893 2.667 5.062 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.774 5.127 4.104 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.202 5.150 4.878 1.00 0.00 H new ATOM 428 N LEU A 30 0.472 1.277 1.988 1.00 0.00 N ATOM 429 CA LEU A 30 -0.170 -0.007 1.728 1.00 0.00 C ATOM 430 C LEU A 30 -0.079 -0.372 0.250 1.00 0.00 C ATOM 431 O LEU A 30 0.378 0.425 -0.570 1.00 0.00 O ATOM 432 CB LEU A 30 -1.635 0.035 2.166 1.00 0.00 C ATOM 433 CG LEU A 30 -1.902 0.590 3.565 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.240 1.311 3.608 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.863 -0.528 4.598 1.00 0.00 C ATOM 0 H LEU A 30 0.218 2.016 1.332 1.00 0.00 H new ATOM 0 HA LEU A 30 0.353 -0.770 2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.191 0.636 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.038 -0.977 2.115 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.118 1.308 3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.412 1.699 4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.231 2.137 2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.037 0.615 3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.055 -0.115 5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.625 -1.270 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.881 -1.000 4.586 1.00 0.00 H new ATOM 447 N PHE A 31 -0.518 -1.581 -0.084 1.00 0.00 N ATOM 448 CA PHE A 31 -0.488 -2.052 -1.464 1.00 0.00 C ATOM 449 C PHE A 31 -1.649 -3.002 -1.740 1.00 0.00 C ATOM 450 O PHE A 31 -1.789 -4.036 -1.087 1.00 0.00 O ATOM 451 CB PHE A 31 0.840 -2.753 -1.756 1.00 0.00 C ATOM 452 CG PHE A 31 0.917 -3.338 -3.137 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.313 -2.560 -4.213 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.595 -4.667 -3.360 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.384 -3.096 -5.485 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.665 -5.209 -4.630 1.00 0.00 C ATOM 457 CZ PHE A 31 1.061 -4.422 -5.693 1.00 0.00 C ATOM 0 H PHE A 31 -0.899 -2.253 0.582 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.587 -1.187 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.654 -2.040 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.991 -3.547 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.569 -1.523 -4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.286 -5.287 -2.532 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.692 -2.478 -6.315 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.410 -6.246 -4.790 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.118 -4.843 -6.686 1.00 0.00 H new ATOM 467 N CYS A 32 -2.481 -2.643 -2.712 1.00 0.00 N ATOM 468 CA CYS A 32 -3.632 -3.461 -3.076 1.00 0.00 C ATOM 469 C CYS A 32 -3.187 -4.758 -3.744 1.00 0.00 C ATOM 470 O CYS A 32 -2.242 -4.769 -4.533 1.00 0.00 O ATOM 471 CB CYS A 32 -4.560 -2.684 -4.012 1.00 0.00 C ATOM 472 SG CYS A 32 -6.187 -3.465 -4.260 1.00 0.00 S ATOM 0 H CYS A 32 -2.379 -1.790 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.173 -3.710 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.707 -1.681 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.071 -2.571 -4.980 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.096 -2.544 -4.386 1.00 0.00 H new ATOM 477 N GLN A 33 -3.875 -5.849 -3.422 1.00 0.00 N ATOM 478 CA GLN A 33 -3.550 -7.152 -3.991 1.00 0.00 C ATOM 479 C GLN A 33 -4.391 -7.428 -5.233 1.00 0.00 C ATOM 480 O GLN A 33 -4.157 -8.401 -5.951 1.00 0.00 O ATOM 481 CB GLN A 33 -3.773 -8.254 -2.954 1.00 0.00 C ATOM 482 CG GLN A 33 -2.778 -8.220 -1.806 1.00 0.00 C ATOM 483 CD GLN A 33 -2.505 -9.594 -1.228 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.394 -10.445 -1.173 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.271 -9.820 -0.792 1.00 0.00 N ATOM 0 H GLN A 33 -4.660 -5.857 -2.771 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.499 -7.143 -4.281 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.782 -8.164 -2.552 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.712 -9.224 -3.448 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.842 -7.784 -2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.159 -7.569 -1.019 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.565 -9.087 -0.857 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.029 -10.727 -0.393 1.00 0.00 H new ATOM 494 N THR A 34 -5.372 -6.566 -5.481 1.00 0.00 N ATOM 495 CA THR A 34 -6.249 -6.718 -6.636 1.00 0.00 C ATOM 496 C THR A 34 -5.631 -6.093 -7.881 1.00 0.00 C ATOM 497 O THR A 34 -5.299 -6.792 -8.838 1.00 0.00 O ATOM 498 CB THR A 34 -7.627 -6.078 -6.383 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.310 -6.781 -5.339 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.471 -6.093 -7.648 1.00 0.00 C ATOM 0 H THR A 34 -5.579 -5.755 -4.898 1.00 0.00 H new ATOM 0 HA THR A 34 -6.378 -7.788 -6.796 1.00 0.00 H new ATOM 0 HB THR A 34 -7.472 -5.042 -6.081 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.277 -6.725 -5.486 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.439 -5.636 -7.445 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.962 -5.532 -8.432 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.617 -7.122 -7.976 1.00 0.00 H new ATOM 508 N ASP A 35 -5.480 -4.773 -7.862 1.00 0.00 N ATOM 509 CA ASP A 35 -4.900 -4.054 -8.990 1.00 0.00 C ATOM 510 C ASP A 35 -3.384 -3.956 -8.851 1.00 0.00 C ATOM 511 O ASP A 35 -2.706 -3.410 -9.721 1.00 0.00 O ATOM 512 CB ASP A 35 -5.506 -2.653 -9.095 1.00 0.00 C ATOM 513 CG ASP A 35 -5.908 -2.094 -7.745 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.029 -1.979 -6.865 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.102 -1.771 -7.567 1.00 0.00 O ATOM 0 H ASP A 35 -5.751 -4.180 -7.078 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.128 -4.610 -9.899 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.785 -1.982 -9.563 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.380 -2.686 -9.746 1.00 0.00 H new ATOM 520 N GLN A 36 -2.860 -4.488 -7.751 1.00 0.00 N ATOM 521 CA GLN A 36 -1.425 -4.458 -7.498 1.00 0.00 C ATOM 522 C GLN A 36 -0.885 -3.035 -7.589 1.00 0.00 C ATOM 523 O GLN A 36 0.119 -2.781 -8.256 1.00 0.00 O ATOM 524 CB GLN A 36 -0.692 -5.359 -8.494 1.00 0.00 C ATOM 525 CG GLN A 36 -0.755 -6.836 -8.138 1.00 0.00 C ATOM 526 CD GLN A 36 0.398 -7.274 -7.256 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.542 -6.869 -7.464 1.00 0.00 O ATOM 528 NE2 GLN A 36 0.102 -8.106 -6.265 1.00 0.00 N ATOM 0 H GLN A 36 -3.408 -4.945 -7.022 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.252 -4.828 -6.487 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.120 -5.214 -9.486 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.352 -5.051 -8.550 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.696 -7.043 -7.629 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.752 -7.427 -9.054 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.860 -8.416 -6.130 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.837 -8.435 -5.639 1.00 0.00 H new ATOM 537 N THR A 37 -1.558 -2.108 -6.915 1.00 0.00 N ATOM 538 CA THR A 37 -1.147 -0.709 -6.922 1.00 0.00 C ATOM 539 C THR A 37 -0.963 -0.184 -5.502 1.00 0.00 C ATOM 540 O THR A 37 -1.404 -0.809 -4.537 1.00 0.00 O ATOM 541 CB THR A 37 -2.173 0.175 -7.655 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.537 1.360 -8.146 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.320 0.554 -6.730 1.00 0.00 C ATOM 0 H THR A 37 -2.390 -2.300 -6.357 1.00 0.00 H new ATOM 0 HA THR A 37 -0.195 -0.662 -7.451 1.00 0.00 H new ATOM 0 HB THR A 37 -2.576 -0.394 -8.493 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.196 1.916 -8.612 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.032 1.178 -7.270 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.821 -0.350 -6.382 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.930 1.105 -5.874 1.00 0.00 H new ATOM 551 N CYS A 38 -0.311 0.967 -5.382 1.00 0.00 N ATOM 552 CA CYS A 38 -0.069 1.577 -4.080 1.00 0.00 C ATOM 553 C CYS A 38 -1.232 2.478 -3.677 1.00 0.00 C ATOM 554 O CYS A 38 -1.711 3.283 -4.475 1.00 0.00 O ATOM 555 CB CYS A 38 1.231 2.381 -4.104 1.00 0.00 C ATOM 556 SG CYS A 38 1.451 3.384 -5.592 1.00 0.00 S ATOM 0 H CYS A 38 0.060 1.497 -6.171 1.00 0.00 H new ATOM 0 HA CYS A 38 0.020 0.779 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.258 3.034 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.072 1.694 -4.014 1.00 0.00 H new ATOM 0 HG CYS A 38 0.306 3.884 -5.951 1.00 0.00 H new ATOM 562 N ILE A 39 -1.681 2.335 -2.434 1.00 0.00 N ATOM 563 CA ILE A 39 -2.788 3.135 -1.926 1.00 0.00 C ATOM 564 C ILE A 39 -2.552 3.543 -0.476 1.00 0.00 C ATOM 565 O ILE A 39 -1.647 3.031 0.185 1.00 0.00 O ATOM 566 CB ILE A 39 -4.124 2.375 -2.022 1.00 0.00 C ATOM 567 CG1 ILE A 39 -4.012 1.014 -1.331 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.532 2.203 -3.478 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.329 0.501 -0.791 1.00 0.00 C ATOM 0 H ILE A 39 -1.295 1.673 -1.761 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.842 4.028 -2.548 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.894 2.957 -1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.611 0.288 -2.038 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.297 1.089 -0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.478 1.664 -3.530 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.647 3.183 -3.942 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.764 1.639 -4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.175 -0.467 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.722 1.207 -0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.041 0.393 -1.610 1.00 0.00 H new ATOM 581 N CYS A 40 -3.372 4.466 0.015 1.00 0.00 N ATOM 582 CA CYS A 40 -3.254 4.942 1.388 1.00 0.00 C ATOM 583 C CYS A 40 -4.298 4.282 2.284 1.00 0.00 C ATOM 584 O CYS A 40 -5.285 3.727 1.801 1.00 0.00 O ATOM 585 CB CYS A 40 -3.411 6.463 1.438 1.00 0.00 C ATOM 586 SG CYS A 40 -5.076 7.053 0.991 1.00 0.00 S ATOM 0 H CYS A 40 -4.126 4.899 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.264 4.674 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.172 6.809 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.684 6.915 0.764 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.504 6.399 -0.048 1.00 0.00 H new ATOM 591 N TYR A 41 -4.073 4.347 3.592 1.00 0.00 N ATOM 592 CA TYR A 41 -4.992 3.754 4.556 1.00 0.00 C ATOM 593 C TYR A 41 -6.396 4.327 4.393 1.00 0.00 C ATOM 594 O TYR A 41 -7.385 3.695 4.766 1.00 0.00 O ATOM 595 CB TYR A 41 -4.493 3.994 5.982 1.00 0.00 C ATOM 596 CG TYR A 41 -3.632 5.229 6.122 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.188 6.500 6.053 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.261 5.124 6.325 1.00 0.00 C ATOM 599 CE1 TYR A 41 -3.404 7.630 6.180 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.470 6.249 6.454 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.046 7.500 6.380 1.00 0.00 C ATOM 602 OH TYR A 41 -1.262 8.623 6.509 1.00 0.00 O ATOM 0 H TYR A 41 -3.262 4.804 4.009 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.033 2.681 4.369 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.351 4.082 6.648 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.923 3.125 6.310 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.251 6.606 5.897 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.806 4.146 6.383 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -3.853 8.611 6.123 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.406 6.150 6.612 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.329 8.357 6.646 1.00 0.00 H new ATOM 612 N LEU A 42 -6.476 5.529 3.832 1.00 0.00 N ATOM 613 CA LEU A 42 -7.759 6.189 3.618 1.00 0.00 C ATOM 614 C LEU A 42 -8.484 5.593 2.415 1.00 0.00 C ATOM 615 O LEU A 42 -9.707 5.692 2.302 1.00 0.00 O ATOM 616 CB LEU A 42 -7.554 7.691 3.410 1.00 0.00 C ATOM 617 CG LEU A 42 -6.698 8.402 4.459 1.00 0.00 C ATOM 618 CD1 LEU A 42 -6.502 9.863 4.086 1.00 0.00 C ATOM 619 CD2 LEU A 42 -7.332 8.281 5.837 1.00 0.00 C ATOM 0 H LEU A 42 -5.668 6.066 3.517 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.373 6.031 4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.096 7.843 2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.532 8.171 3.382 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.720 7.922 4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.891 10.353 4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.003 9.928 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.472 10.357 4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.709 8.793 6.570 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.323 8.735 5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.419 7.228 6.106 1.00 0.00 H new ATOM 631 N CYS A 43 -7.724 4.972 1.520 1.00 0.00 N ATOM 632 CA CYS A 43 -8.293 4.357 0.327 1.00 0.00 C ATOM 633 C CYS A 43 -8.860 2.976 0.644 1.00 0.00 C ATOM 634 O CYS A 43 -9.970 2.641 0.233 1.00 0.00 O ATOM 635 CB CYS A 43 -7.232 4.246 -0.770 1.00 0.00 C ATOM 636 SG CYS A 43 -7.149 5.692 -1.874 1.00 0.00 S ATOM 0 H CYS A 43 -6.711 4.881 1.598 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.106 4.991 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.257 4.102 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.434 3.357 -1.368 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.222 5.505 -2.766 1.00 0.00 H new ATOM 641 N MET A 44 -8.088 2.180 1.378 1.00 0.00 N ATOM 642 CA MET A 44 -8.514 0.836 1.751 1.00 0.00 C ATOM 643 C MET A 44 -9.798 0.882 2.574 1.00 0.00 C ATOM 644 O MET A 44 -10.452 -0.141 2.778 1.00 0.00 O ATOM 645 CB MET A 44 -7.412 0.130 2.543 1.00 0.00 C ATOM 646 CG MET A 44 -7.259 0.647 3.964 1.00 0.00 C ATOM 647 SD MET A 44 -6.776 -0.646 5.125 1.00 0.00 S ATOM 648 CE MET A 44 -5.199 -1.145 4.439 1.00 0.00 C ATOM 0 H MET A 44 -7.166 2.442 1.726 1.00 0.00 H new ATOM 0 HA MET A 44 -8.709 0.276 0.836 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.626 -0.938 2.575 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.465 0.250 2.018 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.512 1.441 3.979 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.201 1.089 4.289 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.147 -2.233 4.401 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.096 -0.741 3.432 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.393 -0.765 5.066 1.00 0.00 H new ATOM 658 N PHE A 45 -10.152 2.073 3.044 1.00 0.00 N ATOM 659 CA PHE A 45 -11.357 2.251 3.846 1.00 0.00 C ATOM 660 C PHE A 45 -12.541 2.648 2.969 1.00 0.00 C ATOM 661 O PHE A 45 -13.689 2.337 3.282 1.00 0.00 O ATOM 662 CB PHE A 45 -11.126 3.314 4.922 1.00 0.00 C ATOM 663 CG PHE A 45 -9.962 3.013 5.822 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.568 1.705 6.054 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.261 4.039 6.436 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.496 1.425 6.881 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.189 3.765 7.264 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.807 2.456 7.487 1.00 0.00 C ATOM 0 H PHE A 45 -9.622 2.929 2.884 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.587 1.300 4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -10.963 4.278 4.440 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.028 3.409 5.527 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.105 0.895 5.583 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.556 5.064 6.265 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.198 0.401 7.053 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.650 4.573 7.736 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.970 2.240 8.135 1.00 0.00 H new ATOM 678 N GLN A 46 -12.250 3.336 1.870 1.00 0.00 N ATOM 679 CA GLN A 46 -13.290 3.777 0.947 1.00 0.00 C ATOM 680 C GLN A 46 -13.049 3.220 -0.452 1.00 0.00 C ATOM 681 O GLN A 46 -13.733 2.295 -0.888 1.00 0.00 O ATOM 682 CB GLN A 46 -13.344 5.305 0.899 1.00 0.00 C ATOM 683 CG GLN A 46 -14.292 5.913 1.920 1.00 0.00 C ATOM 684 CD GLN A 46 -14.883 7.230 1.457 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.373 7.861 0.530 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.966 7.652 2.099 1.00 0.00 N ATOM 0 H GLN A 46 -11.303 3.600 1.597 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.246 3.398 1.309 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.342 5.701 1.065 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.649 5.618 -0.099 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.099 5.209 2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.759 6.068 2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.355 7.098 2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.409 8.531 1.830 1.00 0.00 H new ATOM 695 N GLU A 47 -12.071 3.790 -1.150 1.00 0.00 N ATOM 696 CA GLU A 47 -11.742 3.351 -2.500 1.00 0.00 C ATOM 697 C GLU A 47 -11.685 1.828 -2.578 1.00 0.00 C ATOM 698 O GLU A 47 -12.553 1.193 -3.178 1.00 0.00 O ATOM 699 CB GLU A 47 -10.402 3.945 -2.941 1.00 0.00 C ATOM 700 CG GLU A 47 -10.481 5.418 -3.306 1.00 0.00 C ATOM 701 CD GLU A 47 -11.276 5.664 -4.573 1.00 0.00 C ATOM 702 OE1 GLU A 47 -11.053 4.938 -5.565 1.00 0.00 O ATOM 703 OE2 GLU A 47 -12.122 6.583 -4.573 1.00 0.00 O ATOM 0 H GLU A 47 -11.494 4.556 -0.803 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.526 3.703 -3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.675 3.816 -2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -10.031 3.386 -3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.937 5.968 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.472 5.812 -3.432 1.00 0.00 H new ATOM 710 N HIS A 48 -10.656 1.248 -1.968 1.00 0.00 N ATOM 711 CA HIS A 48 -10.485 -0.201 -1.967 1.00 0.00 C ATOM 712 C HIS A 48 -10.982 -0.806 -0.658 1.00 0.00 C ATOM 713 O HIS A 48 -10.188 -1.201 0.197 1.00 0.00 O ATOM 714 CB HIS A 48 -9.016 -0.562 -2.185 1.00 0.00 C ATOM 715 CG HIS A 48 -8.367 0.209 -3.293 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.846 -0.389 -4.421 1.00 0.00 N ATOM 717 CD2 HIS A 48 -8.158 1.538 -3.443 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.343 0.538 -5.216 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.520 1.716 -4.645 1.00 0.00 N ATOM 0 H HIS A 48 -9.928 1.759 -1.468 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.077 -0.613 -2.784 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.466 -0.386 -1.260 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.941 -1.627 -2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.441 2.314 -2.747 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.868 0.363 -6.170 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -7.229 2.613 -5.034 1.00 0.00 H new ATOM 727 N LYS A 49 -12.300 -0.876 -0.507 1.00 0.00 N ATOM 728 CA LYS A 49 -12.904 -1.433 0.698 1.00 0.00 C ATOM 729 C LYS A 49 -13.153 -2.930 0.539 1.00 0.00 C ATOM 730 O LYS A 49 -13.143 -3.677 1.516 1.00 0.00 O ATOM 731 CB LYS A 49 -14.220 -0.717 1.012 1.00 0.00 C ATOM 732 CG LYS A 49 -14.954 -1.292 2.210 1.00 0.00 C ATOM 733 CD LYS A 49 -15.797 -0.237 2.907 1.00 0.00 C ATOM 734 CE LYS A 49 -15.937 -0.527 4.393 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.971 0.333 5.032 1.00 0.00 N ATOM 0 H LYS A 49 -12.971 -0.554 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.210 -1.283 1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.015 0.338 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.870 -0.770 0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.593 -2.114 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.233 -1.707 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.342 0.744 2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.785 -0.198 2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.199 -1.576 4.535 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.978 -0.368 4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.036 0.104 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.709 1.333 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.892 0.163 4.579 1.00 0.00 H new ATOM 749 N ASN A 50 -13.375 -3.360 -0.699 1.00 0.00 N ATOM 750 CA ASN A 50 -13.626 -4.768 -0.985 1.00 0.00 C ATOM 751 C ASN A 50 -12.320 -5.509 -1.256 1.00 0.00 C ATOM 752 O ASN A 50 -12.047 -6.549 -0.657 1.00 0.00 O ATOM 753 CB ASN A 50 -14.563 -4.907 -2.186 1.00 0.00 C ATOM 754 CG ASN A 50 -16.016 -4.678 -1.816 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.902 -5.415 -2.247 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.266 -3.650 -1.012 1.00 0.00 N ATOM 0 H ASN A 50 -13.386 -2.754 -1.520 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.100 -5.212 -0.110 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.270 -4.193 -2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.453 -5.903 -2.616 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.224 -3.446 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.500 -3.065 -0.679 1.00 0.00 H new ATOM 763 N HIS A 51 -11.515 -4.965 -2.164 1.00 0.00 N ATOM 764 CA HIS A 51 -10.236 -5.573 -2.514 1.00 0.00 C ATOM 765 C HIS A 51 -9.453 -5.951 -1.261 1.00 0.00 C ATOM 766 O HIS A 51 -9.793 -5.533 -0.154 1.00 0.00 O ATOM 767 CB HIS A 51 -9.412 -4.616 -3.376 1.00 0.00 C ATOM 768 CG HIS A 51 -10.102 -4.202 -4.639 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.618 -3.215 -5.472 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.245 -4.647 -5.210 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.435 -3.071 -6.500 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.430 -3.928 -6.366 1.00 0.00 N ATOM 0 H HIS A 51 -11.726 -4.105 -2.670 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.437 -6.481 -3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.176 -3.726 -2.792 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.465 -5.092 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.892 -5.423 -4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.310 -2.371 -7.313 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.209 -4.038 -7.015 1.00 0.00 H new ATOM 780 N SER A 52 -8.402 -6.745 -1.443 1.00 0.00 N ATOM 781 CA SER A 52 -7.573 -7.183 -0.326 1.00 0.00 C ATOM 782 C SER A 52 -6.289 -6.364 -0.248 1.00 0.00 C ATOM 783 O SER A 52 -5.301 -6.670 -0.917 1.00 0.00 O ATOM 784 CB SER A 52 -7.236 -8.669 -0.466 1.00 0.00 C ATOM 785 OG SER A 52 -8.227 -9.477 0.145 1.00 0.00 O ATOM 0 H SER A 52 -8.105 -7.098 -2.353 1.00 0.00 H new ATOM 0 HA SER A 52 -8.137 -7.030 0.594 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.151 -8.928 -1.521 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.267 -8.870 -0.010 1.00 0.00 H new ATOM 0 HG SER A 52 -7.989 -10.422 0.040 1.00 0.00 H new ATOM 791 N THR A 53 -6.310 -5.318 0.572 1.00 0.00 N ATOM 792 CA THR A 53 -5.149 -4.453 0.738 1.00 0.00 C ATOM 793 C THR A 53 -4.221 -4.979 1.826 1.00 0.00 C ATOM 794 O THR A 53 -4.675 -5.510 2.840 1.00 0.00 O ATOM 795 CB THR A 53 -5.568 -3.012 1.088 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.557 -3.028 2.123 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.118 -2.296 -0.136 1.00 0.00 C ATOM 0 H THR A 53 -7.119 -5.049 1.132 1.00 0.00 H new ATOM 0 HA THR A 53 -4.620 -4.449 -0.215 1.00 0.00 H new ATOM 0 HB THR A 53 -4.686 -2.475 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.446 -2.908 1.728 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.407 -1.281 0.136 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.353 -2.260 -0.911 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.989 -2.833 -0.511 1.00 0.00 H new ATOM 805 N VAL A 54 -2.918 -4.828 1.611 1.00 0.00 N ATOM 806 CA VAL A 54 -1.926 -5.287 2.575 1.00 0.00 C ATOM 807 C VAL A 54 -0.779 -4.290 2.701 1.00 0.00 C ATOM 808 O VAL A 54 -0.266 -3.787 1.700 1.00 0.00 O ATOM 809 CB VAL A 54 -1.355 -6.663 2.182 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.452 -7.716 2.180 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.674 -6.588 0.823 1.00 0.00 C ATOM 0 H VAL A 54 -2.525 -4.391 0.777 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.435 -5.374 3.535 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.609 -6.952 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.030 -8.681 1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.890 -7.787 3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.224 -7.436 1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.276 -7.568 0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.398 -6.277 0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.141 -5.865 0.864 1.00 0.00 H new ATOM 821 N THR A 55 -0.379 -4.009 3.937 1.00 0.00 N ATOM 822 CA THR A 55 0.706 -3.071 4.194 1.00 0.00 C ATOM 823 C THR A 55 1.905 -3.359 3.298 1.00 0.00 C ATOM 824 O THR A 55 2.338 -4.505 3.172 1.00 0.00 O ATOM 825 CB THR A 55 1.156 -3.123 5.667 1.00 0.00 C ATOM 826 OG1 THR A 55 1.159 -4.477 6.131 1.00 0.00 O ATOM 827 CG2 THR A 55 0.238 -2.283 6.542 1.00 0.00 C ATOM 0 H THR A 55 -0.791 -4.418 4.776 1.00 0.00 H new ATOM 0 HA THR A 55 0.322 -2.075 3.974 1.00 0.00 H new ATOM 0 HB THR A 55 2.165 -2.716 5.731 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.448 -4.501 7.067 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.575 -2.335 7.577 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.261 -1.247 6.204 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.781 -2.665 6.472 1.00 0.00 H new ATOM 835 N VAL A 56 2.439 -2.312 2.677 1.00 0.00 N ATOM 836 CA VAL A 56 3.591 -2.453 1.793 1.00 0.00 C ATOM 837 C VAL A 56 4.656 -3.348 2.417 1.00 0.00 C ATOM 838 O VAL A 56 5.176 -4.254 1.767 1.00 0.00 O ATOM 839 CB VAL A 56 4.215 -1.084 1.463 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.414 -1.253 0.543 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.179 -0.163 0.839 1.00 0.00 C ATOM 0 H VAL A 56 2.093 -1.357 2.769 1.00 0.00 H new ATOM 0 HA VAL A 56 3.230 -2.911 0.872 1.00 0.00 H new ATOM 0 HB VAL A 56 4.560 -0.628 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.842 -0.276 0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.164 -1.875 1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.097 -1.730 -0.384 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.637 0.800 0.612 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.801 -0.610 -0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.355 -0.017 1.537 1.00 0.00 H new ATOM 851 N GLU A 57 4.974 -3.088 3.681 1.00 0.00 N ATOM 852 CA GLU A 57 5.978 -3.871 4.392 1.00 0.00 C ATOM 853 C GLU A 57 5.701 -5.366 4.253 1.00 0.00 C ATOM 854 O GLU A 57 6.616 -6.159 4.037 1.00 0.00 O ATOM 855 CB GLU A 57 6.007 -3.482 5.871 1.00 0.00 C ATOM 856 CG GLU A 57 6.480 -2.059 6.117 1.00 0.00 C ATOM 857 CD GLU A 57 6.696 -1.762 7.589 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.703 -1.465 8.285 1.00 0.00 O ATOM 859 OE2 GLU A 57 7.857 -1.827 8.044 1.00 0.00 O ATOM 0 H GLU A 57 4.551 -2.342 4.233 1.00 0.00 H new ATOM 0 HA GLU A 57 6.950 -3.656 3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.007 -3.601 6.289 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.660 -4.171 6.406 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.411 -1.891 5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.746 -1.361 5.713 1.00 0.00 H new ATOM 866 N GLU A 58 4.432 -5.740 4.380 1.00 0.00 N ATOM 867 CA GLU A 58 4.034 -7.139 4.270 1.00 0.00 C ATOM 868 C GLU A 58 4.311 -7.675 2.868 1.00 0.00 C ATOM 869 O GLU A 58 4.952 -8.712 2.704 1.00 0.00 O ATOM 870 CB GLU A 58 2.550 -7.299 4.605 1.00 0.00 C ATOM 871 CG GLU A 58 2.198 -8.663 5.173 1.00 0.00 C ATOM 872 CD GLU A 58 2.468 -9.790 4.196 1.00 0.00 C ATOM 873 OE1 GLU A 58 1.935 -9.738 3.068 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.213 -10.724 4.559 1.00 0.00 O ATOM 0 H GLU A 58 3.662 -5.095 4.559 1.00 0.00 H new ATOM 0 HA GLU A 58 4.624 -7.714 4.984 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.263 -6.531 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.962 -7.128 3.703 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.772 -8.832 6.084 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.145 -8.675 5.453 1.00 0.00 H new