USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=20 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 -151:sc= -5.34! (180deg=-6.89!) USER MOD Set 1.2: A 53 THR OG1 : rot 39:sc= -0.833 USER MOD Set 2.1: A 32 CYS SG : rot -160:sc= -0.298 USER MOD Set 2.2: A 34 THR OG1 : rot -140:sc= -0.208 USER MOD Set 2.3: A 48 HIS :FLIP no HD1:sc= -3.16! C(o=-5.4!,f=-4.6!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.891 K(o=-4.6,f=-5.9) USER MOD Set 3.1: A 21 CYS SG : rot 142:sc= 1.12 USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.0602 K(o=0.79,f=-0.07) USER MOD Set 3.3: A 40 CYS SG : rot -41:sc= -0.0882 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= -0.311 USER MOD Set 4.1: A 20 LYS NZ :NH3+ 174:sc= 0.78 (180deg=0) USER MOD Set 4.2: A 27 THR OG1 : rot 90:sc= 0.701 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -118:sc= 0 (180deg=-1.26) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.849 F(o=-3!,f=-0.85) USER MOD Single : A 36 GLN : amide:sc= -0.0893 K(o=-0.089,f=-1.5!) 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= -1.88 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 49 LYS NZ :NH3+ -170:sc= -0.0266 (180deg=-0.144) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.0798 F(o=-1.9!,f=-0.08) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.892 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.761 9.916 -2.082 1.00 0.00 N ATOM 275 CA LYS A 20 1.462 10.200 -1.482 1.00 0.00 C ATOM 276 C LYS A 20 0.332 9.884 -2.457 1.00 0.00 C ATOM 277 O LYS A 20 0.526 9.898 -3.673 1.00 0.00 O ATOM 278 CB LYS A 20 1.385 11.667 -1.054 1.00 0.00 C ATOM 279 CG LYS A 20 1.941 11.924 0.336 1.00 0.00 C ATOM 280 CD LYS A 20 2.509 13.328 0.459 1.00 0.00 C ATOM 281 CE LYS A 20 2.534 13.796 1.906 1.00 0.00 C ATOM 282 NZ LYS A 20 3.813 13.439 2.582 1.00 0.00 N ATOM 0 HA LYS A 20 1.349 9.565 -0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.932 12.276 -1.774 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.345 11.992 -1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.153 11.783 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.720 11.195 0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.520 13.349 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.910 14.017 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.394 14.876 1.941 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.700 13.349 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.833 13.862 3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.887 12.405 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.613 13.801 2.025 1.00 0.00 H new ATOM 296 N CYS A 21 -0.848 9.602 -1.916 1.00 0.00 N ATOM 297 CA CYS A 21 -2.010 9.284 -2.737 1.00 0.00 C ATOM 298 C CYS A 21 -2.446 10.496 -3.555 1.00 0.00 C ATOM 299 O CYS A 21 -2.706 11.575 -3.023 1.00 0.00 O ATOM 300 CB CYS A 21 -3.167 8.806 -1.858 1.00 0.00 C ATOM 301 SG CYS A 21 -4.646 8.293 -2.789 1.00 0.00 S ATOM 0 H CYS A 21 -1.025 9.587 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.730 8.485 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.825 7.968 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.443 9.607 -1.172 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.180 7.254 -2.218 1.00 0.00 H new ATOM 306 N PRO A 22 -2.529 10.316 -4.882 1.00 0.00 N ATOM 307 CA PRO A 22 -2.934 11.382 -5.802 1.00 0.00 C ATOM 308 C PRO A 22 -4.409 11.742 -5.660 1.00 0.00 C ATOM 309 O PRO A 22 -4.855 12.781 -6.146 1.00 0.00 O ATOM 310 CB PRO A 22 -2.661 10.782 -7.183 1.00 0.00 C ATOM 311 CG PRO A 22 -2.741 9.309 -6.979 1.00 0.00 C ATOM 312 CD PRO A 22 -2.235 9.056 -5.586 1.00 0.00 C ATOM 0 HA PRO A 22 -2.396 12.310 -5.611 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.395 11.121 -7.914 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.680 11.077 -7.556 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.765 8.954 -7.092 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.137 8.780 -7.716 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.741 8.209 -5.122 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.168 8.832 -5.580 1.00 0.00 H new ATOM 320 N VAL A 23 -5.163 10.875 -4.990 1.00 0.00 N ATOM 321 CA VAL A 23 -6.588 11.102 -4.782 1.00 0.00 C ATOM 322 C VAL A 23 -6.850 11.749 -3.427 1.00 0.00 C ATOM 323 O VAL A 23 -7.740 12.588 -3.289 1.00 0.00 O ATOM 324 CB VAL A 23 -7.385 9.787 -4.874 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.867 10.044 -4.648 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.150 9.115 -6.218 1.00 0.00 C ATOM 0 H VAL A 23 -4.810 10.009 -4.582 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.920 11.775 -5.572 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.035 9.114 -4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.414 9.104 -4.717 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.014 10.478 -3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.236 10.735 -5.406 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.721 8.188 -6.266 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.472 9.781 -7.019 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.089 8.895 -6.334 1.00 0.00 H new ATOM 336 N HIS A 24 -6.067 11.354 -2.427 1.00 0.00 N ATOM 337 CA HIS A 24 -6.213 11.896 -1.081 1.00 0.00 C ATOM 338 C HIS A 24 -5.055 12.830 -0.743 1.00 0.00 C ATOM 339 O HIS A 24 -5.262 13.941 -0.258 1.00 0.00 O ATOM 340 CB HIS A 24 -6.286 10.763 -0.057 1.00 0.00 C ATOM 341 CG HIS A 24 -7.551 9.965 -0.135 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.664 8.802 -0.866 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.762 10.169 0.434 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.890 8.325 -0.745 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.577 9.136 0.039 1.00 0.00 N ATOM 0 H HIS A 24 -5.325 10.661 -2.524 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.140 12.468 -1.045 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.436 10.096 -0.204 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.192 11.183 0.944 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.917 8.376 -1.415 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.037 10.991 1.079 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.266 7.425 -1.208 1.00 0.00 H new ATOM 353 N GLY A 25 -3.835 12.370 -1.002 1.00 0.00 N ATOM 354 CA GLY A 25 -2.662 13.176 -0.718 1.00 0.00 C ATOM 355 C GLY A 25 -1.955 12.744 0.551 1.00 0.00 C ATOM 356 O GLY A 25 -1.176 13.504 1.127 1.00 0.00 O ATOM 0 H GLY A 25 -3.638 11.453 -1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.969 13.111 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.957 14.222 -0.628 1.00 0.00 H new ATOM 360 N LYS A 26 -2.227 11.519 0.990 1.00 0.00 N ATOM 361 CA LYS A 26 -1.611 10.986 2.200 1.00 0.00 C ATOM 362 C LYS A 26 -0.546 9.950 1.856 1.00 0.00 C ATOM 363 O LYS A 26 -0.789 9.027 1.078 1.00 0.00 O ATOM 364 CB LYS A 26 -2.675 10.359 3.103 1.00 0.00 C ATOM 365 CG LYS A 26 -3.933 11.199 3.236 1.00 0.00 C ATOM 366 CD LYS A 26 -3.704 12.410 4.125 1.00 0.00 C ATOM 367 CE LYS A 26 -4.030 12.104 5.578 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.195 12.906 6.515 1.00 0.00 N ATOM 0 H LYS A 26 -2.870 10.877 0.526 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.133 11.810 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.943 9.379 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.250 10.198 4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.258 11.528 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.736 10.590 3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.666 12.731 4.044 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.322 13.239 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.084 12.309 5.765 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.873 11.042 5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.448 12.668 7.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.190 12.692 6.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.363 13.919 6.350 1.00 0.00 H new ATOM 382 N THR A 27 0.637 10.107 2.443 1.00 0.00 N ATOM 383 CA THR A 27 1.739 9.185 2.200 1.00 0.00 C ATOM 384 C THR A 27 1.255 7.740 2.185 1.00 0.00 C ATOM 385 O THR A 27 1.072 7.126 3.236 1.00 0.00 O ATOM 386 CB THR A 27 2.842 9.334 3.265 1.00 0.00 C ATOM 387 OG1 THR A 27 3.450 10.627 3.163 1.00 0.00 O ATOM 388 CG2 THR A 27 3.902 8.256 3.101 1.00 0.00 C ATOM 0 H THR A 27 0.856 10.864 3.090 1.00 0.00 H new ATOM 0 HA THR A 27 2.151 9.437 1.223 1.00 0.00 H new ATOM 0 HB THR A 27 2.384 9.224 4.248 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.968 11.261 3.733 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.670 8.382 3.864 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.442 7.274 3.208 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.355 8.339 2.113 1.00 0.00 H new ATOM 396 N MET A 28 1.049 7.202 0.988 1.00 0.00 N ATOM 397 CA MET A 28 0.587 5.826 0.838 1.00 0.00 C ATOM 398 C MET A 28 1.514 4.859 1.567 1.00 0.00 C ATOM 399 O MET A 28 2.683 4.718 1.210 1.00 0.00 O ATOM 400 CB MET A 28 0.504 5.453 -0.643 1.00 0.00 C ATOM 401 CG MET A 28 -0.490 6.293 -1.428 1.00 0.00 C ATOM 402 SD MET A 28 -0.646 5.764 -3.144 1.00 0.00 S ATOM 403 CE MET A 28 0.782 6.560 -3.875 1.00 0.00 C ATOM 0 H MET A 28 1.194 7.697 0.108 1.00 0.00 H new ATOM 0 HA MET A 28 -0.406 5.752 1.280 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.492 5.560 -1.092 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.227 4.402 -0.729 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.466 6.239 -0.945 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.178 7.337 -1.401 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.454 7.270 -4.634 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.340 7.087 -3.102 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.422 5.807 -4.335 1.00 0.00 H new ATOM 413 N GLU A 29 0.984 4.196 2.590 1.00 0.00 N ATOM 414 CA GLU A 29 1.765 3.243 3.369 1.00 0.00 C ATOM 415 C GLU A 29 1.160 1.844 3.284 1.00 0.00 C ATOM 416 O GLU A 29 1.229 1.066 4.236 1.00 0.00 O ATOM 417 CB GLU A 29 1.843 3.688 4.831 1.00 0.00 C ATOM 418 CG GLU A 29 2.028 5.186 5.002 1.00 0.00 C ATOM 419 CD GLU A 29 2.739 5.543 6.293 1.00 0.00 C ATOM 420 OE1 GLU A 29 3.795 4.938 6.574 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.240 6.426 7.021 1.00 0.00 O ATOM 0 H GLU A 29 0.017 4.301 2.898 1.00 0.00 H new ATOM 0 HA GLU A 29 2.771 3.211 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.931 3.382 5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.671 3.170 5.316 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.597 5.577 4.158 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.053 5.673 4.982 1.00 0.00 H new ATOM 428 N LEU A 30 0.567 1.532 2.137 1.00 0.00 N ATOM 429 CA LEU A 30 -0.051 0.227 1.925 1.00 0.00 C ATOM 430 C LEU A 30 0.113 -0.225 0.478 1.00 0.00 C ATOM 431 O LEU A 30 0.549 0.545 -0.378 1.00 0.00 O ATOM 432 CB LEU A 30 -1.535 0.279 2.290 1.00 0.00 C ATOM 433 CG LEU A 30 -1.879 0.985 3.603 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.245 1.648 3.510 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.840 0.001 4.763 1.00 0.00 C ATOM 0 H LEU A 30 0.501 2.164 1.339 1.00 0.00 H new ATOM 0 HA LEU A 30 0.451 -0.494 2.570 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.070 0.777 1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.912 -0.742 2.340 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.133 1.759 3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.473 2.145 4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.239 2.382 2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.003 0.892 3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.087 0.520 5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.564 -0.795 4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.841 -0.428 4.843 1.00 0.00 H new ATOM 447 N PHE A 31 -0.241 -1.477 0.211 1.00 0.00 N ATOM 448 CA PHE A 31 -0.135 -2.032 -1.133 1.00 0.00 C ATOM 449 C PHE A 31 -1.276 -3.007 -1.412 1.00 0.00 C ATOM 450 O PHE A 31 -1.412 -4.029 -0.739 1.00 0.00 O ATOM 451 CB PHE A 31 1.210 -2.740 -1.311 1.00 0.00 C ATOM 452 CG PHE A 31 1.385 -3.364 -2.666 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.759 -2.594 -3.755 1.00 0.00 C ATOM 454 CD2 PHE A 31 1.175 -4.721 -2.850 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.920 -3.166 -5.003 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.334 -5.299 -4.095 1.00 0.00 C ATOM 457 CZ PHE A 31 1.708 -4.521 -5.173 1.00 0.00 C ATOM 0 H PHE A 31 -0.604 -2.127 0.908 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.202 -1.209 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.014 -2.023 -1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.308 -3.513 -0.549 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.927 -1.535 -3.628 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.884 -5.334 -2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.211 -2.555 -5.844 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.166 -6.358 -4.225 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.835 -4.971 -6.147 1.00 0.00 H new ATOM 467 N CYS A 32 -2.093 -2.682 -2.407 1.00 0.00 N ATOM 468 CA CYS A 32 -3.224 -3.526 -2.775 1.00 0.00 C ATOM 469 C CYS A 32 -2.745 -4.844 -3.377 1.00 0.00 C ATOM 470 O CYS A 32 -1.785 -4.873 -4.147 1.00 0.00 O ATOM 471 CB CYS A 32 -4.128 -2.797 -3.771 1.00 0.00 C ATOM 472 SG CYS A 32 -5.750 -3.590 -4.020 1.00 0.00 S ATOM 0 H CYS A 32 -1.994 -1.840 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.792 -3.744 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.284 -1.776 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.616 -2.733 -4.731 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.265 -3.182 -5.142 1.00 0.00 H new ATOM 477 N GLN A 33 -3.420 -5.932 -3.020 1.00 0.00 N ATOM 478 CA GLN A 33 -3.063 -7.252 -3.524 1.00 0.00 C ATOM 479 C GLN A 33 -3.907 -7.617 -4.741 1.00 0.00 C ATOM 480 O GLN A 33 -3.674 -8.637 -5.389 1.00 0.00 O ATOM 481 CB GLN A 33 -3.244 -8.305 -2.429 1.00 0.00 C ATOM 482 CG GLN A 33 -2.304 -8.123 -1.249 1.00 0.00 C ATOM 483 CD GLN A 33 -1.995 -9.428 -0.541 1.00 0.00 C ATOM 484 OE1 GLN A 33 -0.897 -9.452 0.205 1.00 0.00 O flip ATOM 485 NE2 GLN A 33 -2.736 -10.404 -0.664 1.00 0.00 N flip ATOM 0 H GLN A 33 -4.217 -5.925 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.016 -7.227 -3.825 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.273 -8.272 -2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.087 -9.294 -2.859 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.374 -7.674 -1.597 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.749 -7.426 -0.539 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.570 -10.341 -1.248 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.516 -11.276 -0.182 1.00 0.00 H new ATOM 494 N THR A 34 -4.891 -6.776 -5.046 1.00 0.00 N ATOM 495 CA THR A 34 -5.771 -7.010 -6.184 1.00 0.00 C ATOM 496 C THR A 34 -5.160 -6.469 -7.472 1.00 0.00 C ATOM 497 O THR A 34 -5.022 -7.194 -8.457 1.00 0.00 O ATOM 498 CB THR A 34 -7.150 -6.359 -5.970 1.00 0.00 C ATOM 499 OG1 THR A 34 -7.846 -7.024 -4.910 1.00 0.00 O ATOM 500 CG2 THR A 34 -7.980 -6.420 -7.244 1.00 0.00 C ATOM 0 H THR A 34 -5.098 -5.927 -4.520 1.00 0.00 H new ATOM 0 HA THR A 34 -5.896 -8.089 -6.270 1.00 0.00 H new ATOM 0 HB THR A 34 -6.997 -5.313 -5.704 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.793 -7.113 -5.146 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.950 -5.954 -7.069 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.461 -5.889 -8.042 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.124 -7.461 -7.535 1.00 0.00 H new ATOM 508 N ASP A 35 -4.796 -5.192 -7.457 1.00 0.00 N ATOM 509 CA ASP A 35 -4.198 -4.553 -8.624 1.00 0.00 C ATOM 510 C ASP A 35 -2.705 -4.326 -8.413 1.00 0.00 C ATOM 511 O ASP A 35 -2.052 -3.652 -9.210 1.00 0.00 O ATOM 512 CB ASP A 35 -4.893 -3.223 -8.916 1.00 0.00 C ATOM 513 CG ASP A 35 -5.436 -2.566 -7.662 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.623 -2.144 -6.814 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.675 -2.473 -7.529 1.00 0.00 O ATOM 0 H ASP A 35 -4.904 -4.578 -6.650 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.329 -5.217 -9.478 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.189 -2.547 -9.401 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.710 -3.390 -9.618 1.00 0.00 H new ATOM 520 N GLN A 36 -2.171 -4.893 -7.336 1.00 0.00 N ATOM 521 CA GLN A 36 -0.755 -4.750 -7.020 1.00 0.00 C ATOM 522 C GLN A 36 -0.308 -3.299 -7.169 1.00 0.00 C ATOM 523 O GLN A 36 0.690 -3.010 -7.829 1.00 0.00 O ATOM 524 CB GLN A 36 0.085 -5.650 -7.928 1.00 0.00 C ATOM 525 CG GLN A 36 0.238 -7.069 -7.405 1.00 0.00 C ATOM 526 CD GLN A 36 -0.923 -7.963 -7.793 1.00 0.00 C ATOM 527 OE1 GLN A 36 -1.546 -7.772 -8.838 1.00 0.00 O ATOM 528 NE2 GLN A 36 -1.221 -8.946 -6.952 1.00 0.00 N ATOM 0 H GLN A 36 -2.698 -5.456 -6.668 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.608 -5.052 -5.983 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.373 -5.683 -8.917 1.00 0.00 H new ATOM 0 HB3 GLN A 36 1.074 -5.208 -8.050 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.164 -7.496 -7.789 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.325 -7.044 -6.319 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.678 -9.068 -6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.993 -9.579 -7.161 1.00 0.00 H new ATOM 537 N THR A 37 -1.053 -2.389 -6.550 1.00 0.00 N ATOM 538 CA THR A 37 -0.735 -0.968 -6.614 1.00 0.00 C ATOM 539 C THR A 37 -0.677 -0.354 -5.220 1.00 0.00 C ATOM 540 O THR A 37 -1.301 -0.856 -4.284 1.00 0.00 O ATOM 541 CB THR A 37 -1.768 -0.199 -7.458 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.197 1.025 -7.935 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.017 0.102 -6.644 1.00 0.00 C ATOM 0 H THR A 37 -1.882 -2.611 -5.998 1.00 0.00 H new ATOM 0 HA THR A 37 0.244 -0.884 -7.086 1.00 0.00 H new ATOM 0 HB THR A 37 -2.049 -0.824 -8.306 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.860 1.507 -8.472 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.732 0.646 -7.262 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.466 -0.832 -6.307 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.750 0.709 -5.779 1.00 0.00 H new ATOM 551 N CYS A 38 0.075 0.733 -5.088 1.00 0.00 N ATOM 552 CA CYS A 38 0.214 1.416 -3.807 1.00 0.00 C ATOM 553 C CYS A 38 -1.006 2.283 -3.517 1.00 0.00 C ATOM 554 O CYS A 38 -1.630 2.820 -4.434 1.00 0.00 O ATOM 555 CB CYS A 38 1.479 2.275 -3.798 1.00 0.00 C ATOM 556 SG CYS A 38 3.002 1.349 -4.105 1.00 0.00 S ATOM 0 H CYS A 38 0.598 1.160 -5.853 1.00 0.00 H new ATOM 0 HA CYS A 38 0.292 0.659 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.382 3.054 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.559 2.775 -2.833 1.00 0.00 H new ATOM 0 HG CYS A 38 4.016 2.162 -4.080 1.00 0.00 H new ATOM 562 N ILE A 39 -1.342 2.415 -2.238 1.00 0.00 N ATOM 563 CA ILE A 39 -2.488 3.217 -1.829 1.00 0.00 C ATOM 564 C ILE A 39 -2.343 3.686 -0.385 1.00 0.00 C ATOM 565 O ILE A 39 -1.443 3.251 0.333 1.00 0.00 O ATOM 566 CB ILE A 39 -3.805 2.431 -1.972 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.731 1.122 -1.184 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.102 2.158 -3.439 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.084 0.591 -0.764 1.00 0.00 C ATOM 0 H ILE A 39 -0.837 1.977 -1.468 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.518 4.084 -2.489 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.617 3.033 -1.564 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.227 0.370 -1.791 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.119 1.277 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.036 1.602 -3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.193 3.103 -3.974 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.291 1.573 -3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.954 -0.339 -0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.582 1.325 -0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.692 0.404 -1.649 1.00 0.00 H new ATOM 581 N CYS A 40 -3.237 4.576 0.035 1.00 0.00 N ATOM 582 CA CYS A 40 -3.210 5.104 1.393 1.00 0.00 C ATOM 583 C CYS A 40 -4.276 4.436 2.257 1.00 0.00 C ATOM 584 O CYS A 40 -5.147 3.727 1.751 1.00 0.00 O ATOM 585 CB CYS A 40 -3.426 6.618 1.379 1.00 0.00 C ATOM 586 SG CYS A 40 -5.095 7.127 0.854 1.00 0.00 S ATOM 0 H CYS A 40 -3.989 4.946 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.231 4.887 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.236 7.011 2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.693 7.073 0.713 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.482 6.385 -0.141 1.00 0.00 H new ATOM 591 N TYR A 41 -4.202 4.667 3.563 1.00 0.00 N ATOM 592 CA TYR A 41 -5.158 4.086 4.498 1.00 0.00 C ATOM 593 C TYR A 41 -6.585 4.493 4.141 1.00 0.00 C ATOM 594 O TYR A 41 -7.515 3.692 4.240 1.00 0.00 O ATOM 595 CB TYR A 41 -4.835 4.522 5.928 1.00 0.00 C ATOM 596 CG TYR A 41 -4.144 5.865 6.010 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.878 7.043 6.071 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.758 5.955 6.028 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.251 8.272 6.145 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.122 7.179 6.103 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.873 8.335 6.161 1.00 0.00 C ATOM 602 OH TYR A 41 -2.245 9.557 6.236 1.00 0.00 O ATOM 0 H TYR A 41 -3.489 5.253 3.998 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.080 3.001 4.430 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.759 4.563 6.504 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.201 3.768 6.395 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.957 6.997 6.060 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.167 5.052 5.983 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.837 9.178 6.190 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.043 7.231 6.116 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.274 9.426 6.238 1.00 0.00 H new ATOM 612 N LEU A 42 -6.749 5.743 3.724 1.00 0.00 N ATOM 613 CA LEU A 42 -8.062 6.259 3.350 1.00 0.00 C ATOM 614 C LEU A 42 -8.604 5.531 2.124 1.00 0.00 C ATOM 615 O LEU A 42 -9.808 5.537 1.867 1.00 0.00 O ATOM 616 CB LEU A 42 -7.981 7.761 3.072 1.00 0.00 C ATOM 617 CG LEU A 42 -7.456 8.628 4.217 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.311 10.074 3.768 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.376 8.532 5.425 1.00 0.00 C ATOM 0 H LEU A 42 -5.990 6.418 3.636 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.744 6.086 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.341 7.915 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.976 8.114 2.802 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.472 8.258 4.505 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.936 10.676 4.596 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.611 10.128 2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.282 10.456 3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.986 9.156 6.230 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.374 8.875 5.151 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.428 7.496 5.761 1.00 0.00 H new ATOM 631 N CYS A 43 -7.707 4.903 1.371 1.00 0.00 N ATOM 632 CA CYS A 43 -8.094 4.169 0.173 1.00 0.00 C ATOM 633 C CYS A 43 -8.572 2.764 0.526 1.00 0.00 C ATOM 634 O CYS A 43 -9.645 2.337 0.102 1.00 0.00 O ATOM 635 CB CYS A 43 -6.919 4.090 -0.804 1.00 0.00 C ATOM 636 SG CYS A 43 -6.827 5.485 -1.972 1.00 0.00 S ATOM 0 H CYS A 43 -6.707 4.888 1.570 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.917 4.705 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.990 4.044 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.992 3.161 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.800 5.329 -2.754 1.00 0.00 H new ATOM 641 N MET A 44 -7.767 2.050 1.306 1.00 0.00 N ATOM 642 CA MET A 44 -8.108 0.693 1.718 1.00 0.00 C ATOM 643 C MET A 44 -9.473 0.659 2.399 1.00 0.00 C ATOM 644 O MET A 44 -10.061 -0.408 2.579 1.00 0.00 O ATOM 645 CB MET A 44 -7.040 0.141 2.664 1.00 0.00 C ATOM 646 CG MET A 44 -7.098 0.736 4.061 1.00 0.00 C ATOM 647 SD MET A 44 -6.633 -0.447 5.340 1.00 0.00 S ATOM 648 CE MET A 44 -5.006 -0.938 4.771 1.00 0.00 C ATOM 0 H MET A 44 -6.874 2.388 1.665 1.00 0.00 H new ATOM 0 HA MET A 44 -8.151 0.069 0.826 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.153 -0.941 2.734 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.055 0.332 2.238 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.435 1.599 4.112 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.108 1.098 4.256 1.00 0.00 H new ATOM 0 HE1 MET A 44 -4.801 -1.959 5.093 1.00 0.00 H new ATOM 0 HE2 MET A 44 -4.970 -0.887 3.683 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.256 -0.267 5.191 1.00 0.00 H new ATOM 658 N PHE A 45 -9.971 1.832 2.775 1.00 0.00 N ATOM 659 CA PHE A 45 -11.266 1.935 3.437 1.00 0.00 C ATOM 660 C PHE A 45 -12.376 2.196 2.423 1.00 0.00 C ATOM 661 O PHE A 45 -13.477 1.659 2.541 1.00 0.00 O ATOM 662 CB PHE A 45 -11.241 3.053 4.482 1.00 0.00 C ATOM 663 CG PHE A 45 -10.090 2.952 5.441 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.655 1.717 5.894 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.443 4.092 5.890 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.595 1.620 6.776 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.382 4.001 6.772 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.959 2.764 7.216 1.00 0.00 C ATOM 0 H PHE A 45 -9.498 2.724 2.633 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.468 0.986 3.935 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.195 4.015 3.972 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.175 3.035 5.044 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.150 0.819 5.554 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.771 5.062 5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.265 0.651 7.120 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.885 4.897 7.113 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.132 2.691 7.907 1.00 0.00 H new ATOM 678 N GLN A 46 -12.077 3.025 1.428 1.00 0.00 N ATOM 679 CA GLN A 46 -13.050 3.359 0.394 1.00 0.00 C ATOM 680 C GLN A 46 -12.608 2.820 -0.963 1.00 0.00 C ATOM 681 O GLN A 46 -13.146 1.828 -1.452 1.00 0.00 O ATOM 682 CB GLN A 46 -13.243 4.874 0.316 1.00 0.00 C ATOM 683 CG GLN A 46 -14.347 5.394 1.223 1.00 0.00 C ATOM 684 CD GLN A 46 -14.950 6.692 0.724 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.343 7.404 -0.076 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.152 7.006 1.194 1.00 0.00 N ATOM 0 H GLN A 46 -11.170 3.477 1.316 1.00 0.00 H new ATOM 0 HA GLN A 46 -13.999 2.892 0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.306 5.365 0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.470 5.151 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.131 4.641 1.303 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.947 5.546 2.226 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.619 6.386 1.856 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.608 7.867 0.893 1.00 0.00 H new ATOM 695 N GLU A 47 -11.625 3.482 -1.565 1.00 0.00 N ATOM 696 CA GLU A 47 -11.112 3.069 -2.867 1.00 0.00 C ATOM 697 C GLU A 47 -11.018 1.549 -2.957 1.00 0.00 C ATOM 698 O GLU A 47 -11.703 0.921 -3.765 1.00 0.00 O ATOM 699 CB GLU A 47 -9.738 3.692 -3.119 1.00 0.00 C ATOM 700 CG GLU A 47 -9.802 5.072 -3.753 1.00 0.00 C ATOM 701 CD GLU A 47 -10.867 5.952 -3.129 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.976 5.958 -1.885 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.592 6.633 -3.884 1.00 0.00 O ATOM 0 H GLU A 47 -11.168 4.305 -1.173 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.807 3.418 -3.631 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.201 3.761 -2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.162 3.031 -3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.831 5.558 -3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.001 4.969 -4.820 1.00 0.00 H new ATOM 710 N HIS A 48 -10.165 0.964 -2.122 1.00 0.00 N ATOM 711 CA HIS A 48 -9.981 -0.483 -2.108 1.00 0.00 C ATOM 712 C HIS A 48 -10.438 -1.075 -0.778 1.00 0.00 C ATOM 713 O HIS A 48 -9.622 -1.364 0.098 1.00 0.00 O ATOM 714 CB HIS A 48 -8.514 -0.834 -2.358 1.00 0.00 C ATOM 715 CG HIS A 48 -7.896 -0.058 -3.480 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.584 1.255 -3.583 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.527 -0.632 -4.679 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.036 1.448 -4.827 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.013 0.293 -5.468 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.591 1.469 -1.447 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.590 -0.910 -2.905 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -7.945 -0.654 -1.446 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.436 -1.899 -2.577 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.641 -1.676 -4.933 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.682 2.390 -5.218 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.658 0.142 -6.412 1.00 0.00 H new ATOM 727 N LYS A 49 -11.747 -1.253 -0.634 1.00 0.00 N ATOM 728 CA LYS A 49 -12.313 -1.811 0.588 1.00 0.00 C ATOM 729 C LYS A 49 -12.559 -3.309 0.439 1.00 0.00 C ATOM 730 O LYS A 49 -12.201 -4.096 1.314 1.00 0.00 O ATOM 731 CB LYS A 49 -13.623 -1.101 0.939 1.00 0.00 C ATOM 732 CG LYS A 49 -14.023 -1.247 2.396 1.00 0.00 C ATOM 733 CD LYS A 49 -15.415 -0.693 2.651 1.00 0.00 C ATOM 734 CE LYS A 49 -15.785 -0.771 4.124 1.00 0.00 C ATOM 735 NZ LYS A 49 -15.789 -2.174 4.622 1.00 0.00 N ATOM 0 H LYS A 49 -12.436 -1.019 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.596 -1.656 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.527 -0.041 0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.421 -1.497 0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -13.992 -2.299 2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.302 -0.726 3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.462 0.344 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.143 -1.251 2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.078 -0.181 4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -16.770 -0.329 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.206 -2.203 5.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.350 -2.769 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.813 -2.531 4.661 1.00 0.00 H new ATOM 749 N ASN A 50 -13.171 -3.696 -0.675 1.00 0.00 N ATOM 750 CA ASN A 50 -13.464 -5.100 -0.939 1.00 0.00 C ATOM 751 C ASN A 50 -12.185 -5.876 -1.237 1.00 0.00 C ATOM 752 O ASN A 50 -12.056 -7.045 -0.875 1.00 0.00 O ATOM 753 CB ASN A 50 -14.437 -5.228 -2.113 1.00 0.00 C ATOM 754 CG ASN A 50 -15.861 -4.882 -1.724 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.019 -3.827 -0.934 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.808 -5.557 -2.129 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.474 -3.057 -1.410 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.925 -5.523 -0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.115 -4.572 -2.922 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.406 -6.247 -2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.640 -6.360 -2.735 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.761 -5.313 -1.859 1.00 0.00 H new ATOM 763 N HIS A 51 -11.240 -5.216 -1.900 1.00 0.00 N ATOM 764 CA HIS A 51 -9.969 -5.843 -2.246 1.00 0.00 C ATOM 765 C HIS A 51 -9.205 -6.251 -0.991 1.00 0.00 C ATOM 766 O HIS A 51 -9.663 -6.022 0.129 1.00 0.00 O ATOM 767 CB HIS A 51 -9.119 -4.891 -3.088 1.00 0.00 C ATOM 768 CG HIS A 51 -9.702 -4.602 -4.437 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.184 -3.653 -5.293 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.763 -5.145 -5.078 1.00 0.00 C ATOM 771 CE1 HIS A 51 -9.902 -3.623 -6.401 1.00 0.00 C ATOM 772 NE2 HIS A 51 -10.867 -4.519 -6.296 1.00 0.00 N ATOM 0 H HIS A 51 -11.330 -4.248 -2.208 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.181 -6.740 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.994 -3.953 -2.547 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.125 -5.320 -3.215 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.408 -5.925 -4.702 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -9.730 -2.976 -7.249 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.574 -4.714 -7.004 1.00 0.00 H new ATOM 780 N SER A 52 -8.038 -6.857 -1.185 1.00 0.00 N ATOM 781 CA SER A 52 -7.212 -7.301 -0.068 1.00 0.00 C ATOM 782 C SER A 52 -5.943 -6.461 0.037 1.00 0.00 C ATOM 783 O SER A 52 -4.882 -6.851 -0.451 1.00 0.00 O ATOM 784 CB SER A 52 -6.847 -8.778 -0.232 1.00 0.00 C ATOM 785 OG SER A 52 -7.857 -9.615 0.304 1.00 0.00 O ATOM 0 H SER A 52 -7.643 -7.052 -2.105 1.00 0.00 H new ATOM 0 HA SER A 52 -7.787 -7.175 0.849 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.704 -9.006 -1.288 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.900 -8.980 0.268 1.00 0.00 H new ATOM 0 HG SER A 52 -7.601 -10.554 0.185 1.00 0.00 H new ATOM 791 N THR A 53 -6.060 -5.302 0.679 1.00 0.00 N ATOM 792 CA THR A 53 -4.924 -4.404 0.848 1.00 0.00 C ATOM 793 C THR A 53 -4.052 -4.836 2.022 1.00 0.00 C ATOM 794 O THR A 53 -4.554 -5.327 3.033 1.00 0.00 O ATOM 795 CB THR A 53 -5.385 -2.951 1.072 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.592 -2.934 1.843 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.614 -2.245 -0.256 1.00 0.00 C ATOM 0 H THR A 53 -6.930 -4.964 1.090 1.00 0.00 H new ATOM 0 HA THR A 53 -4.341 -4.454 -0.072 1.00 0.00 H new ATOM 0 HB THR A 53 -4.601 -2.423 1.614 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.546 -3.624 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 53 -5.939 -1.221 -0.072 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.686 -2.234 -0.827 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.382 -2.773 -0.821 1.00 0.00 H new ATOM 805 N VAL A 54 -2.744 -4.649 1.881 1.00 0.00 N ATOM 806 CA VAL A 54 -1.802 -5.017 2.931 1.00 0.00 C ATOM 807 C VAL A 54 -0.678 -3.993 3.046 1.00 0.00 C ATOM 808 O VAL A 54 -0.224 -3.438 2.045 1.00 0.00 O ATOM 809 CB VAL A 54 -1.190 -6.407 2.674 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.265 -7.482 2.726 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.465 -6.431 1.337 1.00 0.00 C ATOM 0 H VAL A 54 -2.312 -4.245 1.050 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.364 -5.042 3.865 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.463 -6.615 3.459 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.814 -8.457 2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.735 -7.479 3.709 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.018 -7.281 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.039 -7.421 1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.169 -6.201 0.537 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.333 -5.689 1.342 1.00 0.00 H new ATOM 821 N THR A 55 -0.233 -3.747 4.274 1.00 0.00 N ATOM 822 CA THR A 55 0.837 -2.789 4.521 1.00 0.00 C ATOM 823 C THR A 55 2.040 -3.065 3.626 1.00 0.00 C ATOM 824 O THR A 55 2.491 -4.205 3.509 1.00 0.00 O ATOM 825 CB THR A 55 1.290 -2.819 5.993 1.00 0.00 C ATOM 826 OG1 THR A 55 1.399 -4.174 6.444 1.00 0.00 O ATOM 827 CG2 THR A 55 0.309 -2.062 6.876 1.00 0.00 C ATOM 0 H THR A 55 -0.597 -4.198 5.113 1.00 0.00 H new ATOM 0 HA THR A 55 0.436 -1.802 4.292 1.00 0.00 H new ATOM 0 HB THR A 55 2.264 -2.335 6.061 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.689 -4.185 7.380 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.649 -2.097 7.911 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.250 -1.024 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.676 -2.522 6.803 1.00 0.00 H new ATOM 835 N VAL A 56 2.556 -2.015 2.995 1.00 0.00 N ATOM 836 CA VAL A 56 3.708 -2.144 2.111 1.00 0.00 C ATOM 837 C VAL A 56 4.695 -3.179 2.642 1.00 0.00 C ATOM 838 O VAL A 56 5.041 -4.134 1.947 1.00 0.00 O ATOM 839 CB VAL A 56 4.437 -0.798 1.938 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.663 -0.965 1.053 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.493 0.247 1.363 1.00 0.00 C ATOM 0 H VAL A 56 2.194 -1.065 3.080 1.00 0.00 H new ATOM 0 HA VAL A 56 3.329 -2.470 1.143 1.00 0.00 H new ATOM 0 HB VAL A 56 4.770 -0.455 2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.165 -0.004 0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.346 -1.681 1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.357 -1.330 0.073 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.024 1.192 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.129 -0.087 0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.649 0.385 2.038 1.00 0.00 H new ATOM 851 N GLU A 57 5.143 -2.982 3.878 1.00 0.00 N ATOM 852 CA GLU A 57 6.090 -3.898 4.501 1.00 0.00 C ATOM 853 C GLU A 57 5.618 -5.343 4.366 1.00 0.00 C ATOM 854 O GLU A 57 6.391 -6.226 3.996 1.00 0.00 O ATOM 855 CB GLU A 57 6.276 -3.547 5.979 1.00 0.00 C ATOM 856 CG GLU A 57 7.195 -2.359 6.211 1.00 0.00 C ATOM 857 CD GLU A 57 6.605 -1.058 5.704 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.606 -0.590 6.289 1.00 0.00 O ATOM 859 OE2 GLU A 57 7.143 -0.507 4.720 1.00 0.00 O ATOM 0 H GLU A 57 4.865 -2.197 4.467 1.00 0.00 H new ATOM 0 HA GLU A 57 7.046 -3.796 3.988 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.302 -3.333 6.418 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.678 -4.415 6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.403 -2.268 7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.148 -2.539 5.714 1.00 0.00 H new ATOM 866 N GLU A 58 4.345 -5.575 4.669 1.00 0.00 N ATOM 867 CA GLU A 58 3.771 -6.912 4.583 1.00 0.00 C ATOM 868 C GLU A 58 3.845 -7.445 3.155 1.00 0.00 C ATOM 869 O GLU A 58 4.273 -8.576 2.924 1.00 0.00 O ATOM 870 CB GLU A 58 2.317 -6.899 5.059 1.00 0.00 C ATOM 871 CG GLU A 58 1.812 -8.259 5.510 1.00 0.00 C ATOM 872 CD GLU A 58 0.450 -8.185 6.173 1.00 0.00 C ATOM 873 OE1 GLU A 58 -0.522 -7.798 5.490 1.00 0.00 O ATOM 874 OE2 GLU A 58 0.355 -8.514 7.374 1.00 0.00 O ATOM 0 H GLU A 58 3.692 -4.854 4.976 1.00 0.00 H new ATOM 0 HA GLU A 58 4.351 -7.571 5.229 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.220 -6.193 5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.682 -6.535 4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.757 -8.926 4.649 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.528 -8.696 6.207 1.00 0.00 H new