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 -126:sc= -5.04! (180deg=-6.33!) USER MOD Set 1.2: A 53 THR OG1 : rot 38:sc= -0.999 USER MOD Set 2.1: A 32 CYS SG : rot 144:sc= -0.734 USER MOD Set 2.2: A 34 THR OG1 : rot -150:sc= -0.2 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -2.89! C(o=-4!,f=-3.8!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.134 X(o=-4,f=-4.2) USER MOD Set 3.1: A 21 CYS SG : rot 143:sc= 0.688 USER MOD Set 3.2: A 24 HIS : no HE2:sc= -0.246 K(o=1.1,f=0.43) USER MOD Set 3.3: A 40 CYS SG : rot -43:sc= 0.18 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= 0.508 USER MOD Set 4.1: A 20 LYS NZ :NH3+ 168:sc= 0.427 (180deg=0) USER MOD Set 4.2: A 27 THR OG1 : rot 180:sc= 0.396 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=-1.14) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.465 F(o=-2.4!,f=-0.47) USER MOD Single : A 36 GLN : amide:sc= -0.182 K(o=-0.18,f=-1.2) 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= -0.9 USER MOD Single : A 46 GLN : amide:sc= -0.0218 K(o=-0.022,f=-1.6!) USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.124) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.608 F(o=-1.9!,f=-0.61) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.879 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.857 9.866 -2.193 1.00 0.00 N ATOM 275 CA LYS A 20 1.584 10.071 -1.511 1.00 0.00 C ATOM 276 C LYS A 20 0.414 9.764 -2.440 1.00 0.00 C ATOM 277 O LYS A 20 0.583 9.661 -3.655 1.00 0.00 O ATOM 278 CB LYS A 20 1.481 11.510 -1.002 1.00 0.00 C ATOM 279 CG LYS A 20 2.126 11.722 0.357 1.00 0.00 C ATOM 280 CD LYS A 20 2.662 13.136 0.506 1.00 0.00 C ATOM 281 CE LYS A 20 2.614 13.601 1.953 1.00 0.00 C ATOM 282 NZ LYS A 20 3.883 13.306 2.673 1.00 0.00 N ATOM 0 HA LYS A 20 1.540 9.388 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.950 12.177 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.430 11.792 -0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.396 11.524 1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.939 11.008 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.689 13.177 0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.078 13.815 -0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.420 14.673 1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.785 13.112 2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.892 13.811 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.955 12.283 2.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.690 13.618 2.096 1.00 0.00 H new ATOM 296 N CYS A 21 -0.773 9.619 -1.860 1.00 0.00 N ATOM 297 CA CYS A 21 -1.972 9.325 -2.635 1.00 0.00 C ATOM 298 C CYS A 21 -2.443 10.560 -3.399 1.00 0.00 C ATOM 299 O CYS A 21 -2.668 11.626 -2.827 1.00 0.00 O ATOM 300 CB CYS A 21 -3.089 8.825 -1.717 1.00 0.00 C ATOM 301 SG CYS A 21 -4.607 8.330 -2.593 1.00 0.00 S ATOM 0 H CYS A 21 -0.930 9.700 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.725 8.545 -3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.720 7.975 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.335 9.610 -1.001 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.122 7.287 -2.013 1.00 0.00 H new ATOM 306 N PRO A 22 -2.595 10.414 -4.724 1.00 0.00 N ATOM 307 CA PRO A 22 -3.041 11.505 -5.595 1.00 0.00 C ATOM 308 C PRO A 22 -4.504 11.868 -5.368 1.00 0.00 C ATOM 309 O PRO A 22 -4.964 12.929 -5.789 1.00 0.00 O ATOM 310 CB PRO A 22 -2.842 10.939 -7.003 1.00 0.00 C ATOM 311 CG PRO A 22 -2.920 9.461 -6.832 1.00 0.00 C ATOM 312 CD PRO A 22 -2.345 9.171 -5.473 1.00 0.00 C ATOM 0 HA PRO A 22 -2.489 12.426 -5.409 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.611 11.299 -7.687 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.880 11.239 -7.418 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.951 9.114 -6.902 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.357 8.948 -7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.832 8.315 -5.005 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.281 8.942 -5.528 1.00 0.00 H new ATOM 320 N VAL A 23 -5.232 10.979 -4.699 1.00 0.00 N ATOM 321 CA VAL A 23 -6.644 11.206 -4.414 1.00 0.00 C ATOM 322 C VAL A 23 -6.834 11.816 -3.030 1.00 0.00 C ATOM 323 O VAL A 23 -7.731 12.633 -2.818 1.00 0.00 O ATOM 324 CB VAL A 23 -7.452 9.898 -4.502 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.922 10.157 -4.208 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.278 9.255 -5.870 1.00 0.00 C ATOM 0 H VAL A 23 -4.867 10.095 -4.344 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.011 11.902 -5.168 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.073 9.206 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.477 9.221 -4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.025 10.569 -3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.319 10.867 -4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.856 8.332 -5.914 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.629 9.940 -6.641 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.224 9.032 -6.036 1.00 0.00 H new ATOM 336 N HIS A 24 -5.984 11.415 -2.090 1.00 0.00 N ATOM 337 CA HIS A 24 -6.058 11.923 -0.725 1.00 0.00 C ATOM 338 C HIS A 24 -4.887 12.856 -0.429 1.00 0.00 C ATOM 339 O HIS A 24 -5.075 13.968 0.062 1.00 0.00 O ATOM 340 CB HIS A 24 -6.068 10.765 0.273 1.00 0.00 C ATOM 341 CG HIS A 24 -7.346 9.984 0.271 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.547 8.873 -0.522 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.491 10.157 0.971 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.761 8.398 -0.310 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.355 9.158 0.593 1.00 0.00 N ATOM 0 H HIS A 24 -5.236 10.740 -2.249 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.985 12.488 -0.623 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.241 10.093 0.045 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.893 11.158 1.275 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.865 8.480 -1.170 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.689 10.936 1.693 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.195 7.535 -0.793 1.00 0.00 H new ATOM 353 N GLY A 25 -3.677 12.393 -0.730 1.00 0.00 N ATOM 354 CA GLY A 25 -2.494 13.198 -0.488 1.00 0.00 C ATOM 355 C GLY A 25 -1.694 12.709 0.703 1.00 0.00 C ATOM 356 O GLY A 25 -0.889 13.450 1.267 1.00 0.00 O ATOM 0 H GLY A 25 -3.495 11.475 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.862 13.186 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.791 14.234 -0.322 1.00 0.00 H new ATOM 360 N LYS A 26 -1.917 11.458 1.090 1.00 0.00 N ATOM 361 CA LYS A 26 -1.212 10.869 2.223 1.00 0.00 C ATOM 362 C LYS A 26 -0.165 9.866 1.750 1.00 0.00 C ATOM 363 O LYS A 26 -0.364 9.167 0.756 1.00 0.00 O ATOM 364 CB LYS A 26 -2.202 10.183 3.166 1.00 0.00 C ATOM 365 CG LYS A 26 -3.305 11.101 3.663 1.00 0.00 C ATOM 366 CD LYS A 26 -2.747 12.247 4.490 1.00 0.00 C ATOM 367 CE LYS A 26 -3.755 12.736 5.518 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.327 14.014 6.151 1.00 0.00 N ATOM 0 H LYS A 26 -2.581 10.831 0.635 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.705 11.671 2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.652 9.334 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.658 9.785 4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.858 11.500 2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.013 10.529 4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.838 11.922 4.996 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.469 13.070 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.724 12.875 5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.886 11.976 6.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.041 14.314 6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.414 13.875 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.226 14.747 5.420 1.00 0.00 H new ATOM 382 N THR A 27 0.951 9.798 2.469 1.00 0.00 N ATOM 383 CA THR A 27 2.029 8.880 2.124 1.00 0.00 C ATOM 384 C THR A 27 1.530 7.441 2.072 1.00 0.00 C ATOM 385 O THR A 27 1.406 6.780 3.102 1.00 0.00 O ATOM 386 CB THR A 27 3.190 8.973 3.131 1.00 0.00 C ATOM 387 OG1 THR A 27 3.823 10.254 3.033 1.00 0.00 O ATOM 388 CG2 THR A 27 4.214 7.875 2.880 1.00 0.00 C ATOM 0 H THR A 27 1.132 10.369 3.295 1.00 0.00 H new ATOM 0 HA THR A 27 2.389 9.172 1.138 1.00 0.00 H new ATOM 0 HB THR A 27 2.782 8.846 4.134 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.559 10.305 3.678 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.025 7.961 3.604 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.736 6.901 2.985 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.616 7.976 1.872 1.00 0.00 H new ATOM 396 N MET A 28 1.245 6.961 0.865 1.00 0.00 N ATOM 397 CA MET A 28 0.761 5.598 0.680 1.00 0.00 C ATOM 398 C MET A 28 1.643 4.602 1.425 1.00 0.00 C ATOM 399 O MET A 28 2.818 4.436 1.100 1.00 0.00 O ATOM 400 CB MET A 28 0.720 5.247 -0.809 1.00 0.00 C ATOM 401 CG MET A 28 -0.260 6.092 -1.606 1.00 0.00 C ATOM 402 SD MET A 28 -0.339 5.612 -3.342 1.00 0.00 S ATOM 403 CE MET A 28 1.127 6.416 -3.982 1.00 0.00 C ATOM 0 H MET A 28 1.341 7.496 0.002 1.00 0.00 H new ATOM 0 HA MET A 28 -0.248 5.538 1.088 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.718 5.369 -1.230 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.454 4.196 -0.919 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.252 6.005 -1.163 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.030 7.141 -1.536 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.840 7.150 -4.735 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.652 6.917 -3.168 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.783 5.671 -4.433 1.00 0.00 H new ATOM 413 N GLU A 29 1.069 3.943 2.427 1.00 0.00 N ATOM 414 CA GLU A 29 1.805 2.964 3.218 1.00 0.00 C ATOM 415 C GLU A 29 1.179 1.578 3.089 1.00 0.00 C ATOM 416 O GLU A 29 1.360 0.719 3.953 1.00 0.00 O ATOM 417 CB GLU A 29 1.838 3.385 4.689 1.00 0.00 C ATOM 418 CG GLU A 29 2.093 4.869 4.891 1.00 0.00 C ATOM 419 CD GLU A 29 2.797 5.167 6.200 1.00 0.00 C ATOM 420 OE1 GLU A 29 3.988 4.813 6.326 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.158 5.753 7.099 1.00 0.00 O ATOM 0 H GLU A 29 0.097 4.069 2.710 1.00 0.00 H new ATOM 0 HA GLU A 29 2.825 2.920 2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.889 3.121 5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.614 2.818 5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.696 5.246 4.065 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.144 5.404 4.863 1.00 0.00 H new ATOM 428 N LEU A 30 0.441 1.368 2.004 1.00 0.00 N ATOM 429 CA LEU A 30 -0.213 0.087 1.760 1.00 0.00 C ATOM 430 C LEU A 30 -0.111 -0.306 0.290 1.00 0.00 C ATOM 431 O LEU A 30 0.308 0.493 -0.549 1.00 0.00 O ATOM 432 CB LEU A 30 -1.682 0.153 2.182 1.00 0.00 C ATOM 433 CG LEU A 30 -1.957 0.749 3.563 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.304 1.455 3.581 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.907 -0.335 4.631 1.00 0.00 C ATOM 0 H LEU A 30 0.281 2.068 1.280 1.00 0.00 H new ATOM 0 HA LEU A 30 0.296 -0.671 2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.226 0.738 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.093 -0.856 2.156 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.182 1.483 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.483 1.873 4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.304 2.257 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.092 0.741 3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.105 0.107 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.661 -1.093 4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.920 -0.797 4.635 1.00 0.00 H new ATOM 447 N PHE A 31 -0.499 -1.539 -0.017 1.00 0.00 N ATOM 448 CA PHE A 31 -0.453 -2.037 -1.386 1.00 0.00 C ATOM 449 C PHE A 31 -1.612 -2.992 -1.657 1.00 0.00 C ATOM 450 O PHE A 31 -1.786 -3.989 -0.955 1.00 0.00 O ATOM 451 CB PHE A 31 0.878 -2.744 -1.650 1.00 0.00 C ATOM 452 CG PHE A 31 0.925 -3.460 -2.969 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.217 -2.772 -4.136 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.678 -4.822 -3.043 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.260 -3.429 -5.351 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.720 -5.484 -4.256 1.00 0.00 C ATOM 457 CZ PHE A 31 1.013 -4.787 -5.411 1.00 0.00 C ATOM 0 H PHE A 31 -0.849 -2.212 0.665 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.543 -1.184 -2.059 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.683 -2.010 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.065 -3.460 -0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.413 -1.711 -4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.450 -5.373 -2.142 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.487 -2.881 -6.254 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.524 -6.545 -4.300 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.049 -5.302 -6.360 1.00 0.00 H new ATOM 467 N CYS A 32 -2.401 -2.681 -2.679 1.00 0.00 N ATOM 468 CA CYS A 32 -3.544 -3.509 -3.044 1.00 0.00 C ATOM 469 C CYS A 32 -3.086 -4.839 -3.636 1.00 0.00 C ATOM 470 O CYS A 32 -2.113 -4.891 -4.388 1.00 0.00 O ATOM 471 CB CYS A 32 -4.436 -2.772 -4.046 1.00 0.00 C ATOM 472 SG CYS A 32 -6.035 -3.587 -4.357 1.00 0.00 S ATOM 0 H CYS A 32 -2.270 -1.860 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.117 -3.712 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.620 -1.763 -3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.900 -2.675 -4.990 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.957 -2.685 -4.520 1.00 0.00 H new ATOM 477 N GLN A 33 -3.793 -5.909 -3.290 1.00 0.00 N ATOM 478 CA GLN A 33 -3.459 -7.239 -3.787 1.00 0.00 C ATOM 479 C GLN A 33 -4.309 -7.596 -5.002 1.00 0.00 C ATOM 480 O GLN A 33 -4.038 -8.576 -5.697 1.00 0.00 O ATOM 481 CB GLN A 33 -3.656 -8.282 -2.686 1.00 0.00 C ATOM 482 CG GLN A 33 -2.661 -8.158 -1.544 1.00 0.00 C ATOM 483 CD GLN A 33 -2.421 -9.475 -0.833 1.00 0.00 C ATOM 484 OE1 GLN A 33 -1.242 -9.622 -0.241 1.00 0.00 O flip ATOM 485 NE2 GLN A 33 -3.286 -10.351 -0.816 1.00 0.00 N flip ATOM 0 H GLN A 33 -4.601 -5.882 -2.668 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.412 -7.234 -4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.666 -8.191 -2.288 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.574 -9.278 -3.122 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.714 -7.781 -1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.027 -7.424 -0.826 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.179 -10.195 -1.284 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.110 -11.232 -0.333 1.00 0.00 H new ATOM 494 N THR A 34 -5.339 -6.794 -5.253 1.00 0.00 N ATOM 495 CA THR A 34 -6.231 -7.027 -6.383 1.00 0.00 C ATOM 496 C THR A 34 -5.634 -6.480 -7.675 1.00 0.00 C ATOM 497 O THR A 34 -5.349 -7.234 -8.605 1.00 0.00 O ATOM 498 CB THR A 34 -7.609 -6.380 -6.153 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.291 -7.045 -5.084 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.454 -6.442 -7.416 1.00 0.00 C ATOM 0 H THR A 34 -5.576 -5.978 -4.689 1.00 0.00 H new ATOM 0 HA THR A 34 -6.355 -8.106 -6.471 1.00 0.00 H new ATOM 0 HB THR A 34 -7.454 -5.334 -5.889 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.258 -6.996 -5.232 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.423 -5.979 -7.229 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.946 -5.909 -8.220 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.599 -7.483 -7.706 1.00 0.00 H new ATOM 508 N ASP A 35 -5.449 -5.166 -7.725 1.00 0.00 N ATOM 509 CA ASP A 35 -4.884 -4.518 -8.903 1.00 0.00 C ATOM 510 C ASP A 35 -3.372 -4.366 -8.768 1.00 0.00 C ATOM 511 O ASP A 35 -2.711 -3.832 -9.658 1.00 0.00 O ATOM 512 CB ASP A 35 -5.530 -3.148 -9.117 1.00 0.00 C ATOM 513 CG ASP A 35 -5.974 -2.508 -7.816 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.144 -2.412 -6.889 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.152 -2.104 -7.726 1.00 0.00 O ATOM 0 H ASP A 35 -5.682 -4.528 -6.964 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.091 -5.148 -9.768 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.821 -2.490 -9.619 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.390 -3.254 -9.778 1.00 0.00 H new ATOM 520 N GLN A 36 -2.833 -4.839 -7.649 1.00 0.00 N ATOM 521 CA GLN A 36 -1.399 -4.754 -7.398 1.00 0.00 C ATOM 522 C GLN A 36 -0.904 -3.319 -7.552 1.00 0.00 C ATOM 523 O GLN A 36 0.079 -3.062 -8.248 1.00 0.00 O ATOM 524 CB GLN A 36 -0.637 -5.675 -8.352 1.00 0.00 C ATOM 525 CG GLN A 36 -0.892 -7.153 -8.105 1.00 0.00 C ATOM 526 CD GLN A 36 -0.001 -7.725 -7.019 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.204 -7.473 -6.992 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.591 -8.500 -6.117 1.00 0.00 N ATOM 0 H GLN A 36 -3.367 -5.284 -6.903 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.215 -5.074 -6.372 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.916 -5.433 -9.377 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.431 -5.478 -8.258 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.936 -7.296 -7.826 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.731 -7.705 -9.031 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.593 -8.682 -6.178 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.043 -8.913 -5.363 1.00 0.00 H new ATOM 537 N THR A 37 -1.591 -2.388 -6.899 1.00 0.00 N ATOM 538 CA THR A 37 -1.222 -0.979 -6.964 1.00 0.00 C ATOM 539 C THR A 37 -1.057 -0.388 -5.569 1.00 0.00 C ATOM 540 O THR A 37 -1.593 -0.917 -4.593 1.00 0.00 O ATOM 541 CB THR A 37 -2.272 -0.159 -7.736 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.727 1.114 -8.103 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.525 0.043 -6.896 1.00 0.00 C ATOM 0 H THR A 37 -2.407 -2.584 -6.319 1.00 0.00 H new ATOM 0 HA THR A 37 -0.270 -0.926 -7.492 1.00 0.00 H new ATOM 0 HB THR A 37 -2.542 -0.711 -8.636 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.400 1.629 -8.595 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.253 0.625 -7.462 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.954 -0.927 -6.643 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.267 0.576 -5.981 1.00 0.00 H new ATOM 551 N CYS A 38 -0.314 0.709 -5.480 1.00 0.00 N ATOM 552 CA CYS A 38 -0.079 1.372 -4.202 1.00 0.00 C ATOM 553 C CYS A 38 -1.273 2.235 -3.810 1.00 0.00 C ATOM 554 O CYS A 38 -1.970 2.777 -4.669 1.00 0.00 O ATOM 555 CB CYS A 38 1.184 2.231 -4.275 1.00 0.00 C ATOM 556 SG CYS A 38 2.683 1.306 -4.683 1.00 0.00 S ATOM 0 H CYS A 38 0.136 1.158 -6.277 1.00 0.00 H new ATOM 0 HA CYS A 38 0.056 0.603 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.037 3.011 -5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.327 2.730 -3.316 1.00 0.00 H new ATOM 0 HG CYS A 38 3.697 2.119 -4.724 1.00 0.00 H new ATOM 562 N ILE A 39 -1.505 2.358 -2.507 1.00 0.00 N ATOM 563 CA ILE A 39 -2.616 3.155 -2.001 1.00 0.00 C ATOM 564 C ILE A 39 -2.370 3.590 -0.560 1.00 0.00 C ATOM 565 O ILE A 39 -1.363 3.222 0.047 1.00 0.00 O ATOM 566 CB ILE A 39 -3.944 2.378 -2.071 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.863 1.108 -1.221 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.282 2.035 -3.514 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.214 0.580 -0.793 1.00 0.00 C ATOM 0 H ILE A 39 -0.939 1.916 -1.783 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.686 4.037 -2.637 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.738 3.009 -1.673 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.342 0.335 -1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.264 1.312 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.223 1.486 -3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.377 2.953 -4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.488 1.420 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.080 -0.321 -0.194 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.729 1.336 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.809 0.344 -1.676 1.00 0.00 H new ATOM 581 N CYS A 40 -3.296 4.373 -0.018 1.00 0.00 N ATOM 582 CA CYS A 40 -3.181 4.857 1.352 1.00 0.00 C ATOM 583 C CYS A 40 -4.211 4.185 2.255 1.00 0.00 C ATOM 584 O CYS A 40 -5.021 3.379 1.797 1.00 0.00 O ATOM 585 CB CYS A 40 -3.363 6.376 1.395 1.00 0.00 C ATOM 586 SG CYS A 40 -5.043 6.936 0.970 1.00 0.00 S ATOM 0 H CYS A 40 -4.135 4.686 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.185 4.606 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.115 6.733 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.653 6.836 0.707 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.480 6.262 -0.052 1.00 0.00 H new ATOM 591 N TYR A 41 -4.174 4.522 3.539 1.00 0.00 N ATOM 592 CA TYR A 41 -5.102 3.950 4.507 1.00 0.00 C ATOM 593 C TYR A 41 -6.534 4.387 4.213 1.00 0.00 C ATOM 594 O TYR A 41 -7.472 3.597 4.323 1.00 0.00 O ATOM 595 CB TYR A 41 -4.712 4.365 5.927 1.00 0.00 C ATOM 596 CG TYR A 41 -4.026 5.711 5.997 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.759 6.880 6.150 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.642 5.812 5.911 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.136 8.112 6.214 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.011 7.039 5.975 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.762 8.186 6.126 1.00 0.00 C ATOM 602 OH TYR A 41 -2.137 9.410 6.191 1.00 0.00 O ATOM 0 H TYR A 41 -3.511 5.189 3.934 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.048 2.864 4.425 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.607 4.390 6.548 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.052 3.608 6.350 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.835 6.826 6.220 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.051 4.916 5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.722 9.011 6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.935 7.100 5.907 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.168 9.287 6.115 1.00 0.00 H new ATOM 612 N LEU A 42 -6.694 5.651 3.837 1.00 0.00 N ATOM 613 CA LEU A 42 -8.011 6.196 3.525 1.00 0.00 C ATOM 614 C LEU A 42 -8.609 5.509 2.301 1.00 0.00 C ATOM 615 O LEU A 42 -9.817 5.564 2.073 1.00 0.00 O ATOM 616 CB LEU A 42 -7.917 7.703 3.283 1.00 0.00 C ATOM 617 CG LEU A 42 -7.371 8.536 4.443 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.075 9.957 3.987 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.352 8.541 5.606 1.00 0.00 C ATOM 0 H LEU A 42 -5.928 6.318 3.741 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.664 6.011 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.285 7.872 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.911 8.073 3.032 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.439 8.083 4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.687 10.535 4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.334 9.936 3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.991 10.420 3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.946 9.139 6.422 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.300 8.968 5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.513 7.519 5.950 1.00 0.00 H new ATOM 631 N CYS A 43 -7.754 4.860 1.517 1.00 0.00 N ATOM 632 CA CYS A 43 -8.196 4.161 0.317 1.00 0.00 C ATOM 633 C CYS A 43 -8.702 2.762 0.658 1.00 0.00 C ATOM 634 O CYS A 43 -9.753 2.337 0.180 1.00 0.00 O ATOM 635 CB CYS A 43 -7.053 4.069 -0.695 1.00 0.00 C ATOM 636 SG CYS A 43 -6.975 5.470 -1.858 1.00 0.00 S ATOM 0 H CYS A 43 -6.751 4.804 1.692 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.017 4.728 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.108 4.006 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.158 3.145 -1.263 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.975 5.303 -2.672 1.00 0.00 H new ATOM 641 N MET A 44 -7.945 2.051 1.489 1.00 0.00 N ATOM 642 CA MET A 44 -8.317 0.701 1.895 1.00 0.00 C ATOM 643 C MET A 44 -9.645 0.706 2.645 1.00 0.00 C ATOM 644 O MET A 44 -10.258 -0.343 2.848 1.00 0.00 O ATOM 645 CB MET A 44 -7.223 0.091 2.774 1.00 0.00 C ATOM 646 CG MET A 44 -7.168 0.681 4.173 1.00 0.00 C ATOM 647 SD MET A 44 -6.665 -0.524 5.416 1.00 0.00 S ATOM 648 CE MET A 44 -5.222 -1.238 4.631 1.00 0.00 C ATOM 0 H MET A 44 -7.071 2.388 1.894 1.00 0.00 H new ATOM 0 HA MET A 44 -8.430 0.095 0.996 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.386 -0.984 2.848 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.257 0.235 2.290 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.471 1.519 4.182 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.149 1.079 4.434 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.332 -2.321 4.585 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.123 -0.840 3.621 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.332 -0.988 5.209 1.00 0.00 H new ATOM 658 N PHE A 45 -10.083 1.891 3.056 1.00 0.00 N ATOM 659 CA PHE A 45 -11.338 2.031 3.785 1.00 0.00 C ATOM 660 C PHE A 45 -12.479 2.397 2.840 1.00 0.00 C ATOM 661 O PHE A 45 -13.631 2.031 3.071 1.00 0.00 O ATOM 662 CB PHE A 45 -11.203 3.096 4.876 1.00 0.00 C ATOM 663 CG PHE A 45 -9.998 2.907 5.752 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.617 1.640 6.164 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.247 3.996 6.164 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.508 1.463 6.971 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.137 3.825 6.970 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.768 2.557 7.375 1.00 0.00 C ATOM 0 H PHE A 45 -9.588 2.768 2.897 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.568 1.072 4.249 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.152 4.079 4.408 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.099 3.085 5.497 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.193 0.781 5.851 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.532 4.990 5.852 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.221 0.470 7.285 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.559 4.682 7.283 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.902 2.421 8.006 1.00 0.00 H new ATOM 678 N GLN A 46 -12.148 3.120 1.775 1.00 0.00 N ATOM 679 CA GLN A 46 -13.144 3.537 0.796 1.00 0.00 C ATOM 680 C GLN A 46 -12.789 3.021 -0.595 1.00 0.00 C ATOM 681 O GLN A 46 -13.393 2.069 -1.087 1.00 0.00 O ATOM 682 CB GLN A 46 -13.262 5.062 0.773 1.00 0.00 C ATOM 683 CG GLN A 46 -14.302 5.606 1.739 1.00 0.00 C ATOM 684 CD GLN A 46 -14.766 7.002 1.371 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.310 7.580 0.384 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.679 7.551 2.164 1.00 0.00 N ATOM 0 H GLN A 46 -11.198 3.429 1.568 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.104 3.111 1.088 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.292 5.497 1.014 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.514 5.384 -0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.161 4.935 1.758 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.885 5.619 2.746 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.029 7.036 2.972 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.030 8.488 1.965 1.00 0.00 H new ATOM 695 N GLU A 47 -11.805 3.658 -1.223 1.00 0.00 N ATOM 696 CA GLU A 47 -11.371 3.264 -2.558 1.00 0.00 C ATOM 697 C GLU A 47 -11.295 1.744 -2.679 1.00 0.00 C ATOM 698 O GLU A 47 -12.116 1.122 -3.354 1.00 0.00 O ATOM 699 CB GLU A 47 -10.008 3.880 -2.878 1.00 0.00 C ATOM 700 CG GLU A 47 -9.651 3.835 -4.354 1.00 0.00 C ATOM 701 CD GLU A 47 -10.473 4.803 -5.183 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.286 6.028 -5.022 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.302 4.337 -5.991 1.00 0.00 O ATOM 0 H GLU A 47 -11.294 4.448 -0.829 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.105 3.632 -3.274 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -10.000 4.917 -2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.239 3.355 -2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.593 4.067 -4.475 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.801 2.823 -4.730 1.00 0.00 H new ATOM 710 N HIS A 48 -10.303 1.153 -2.020 1.00 0.00 N ATOM 711 CA HIS A 48 -10.119 -0.294 -2.053 1.00 0.00 C ATOM 712 C HIS A 48 -10.606 -0.933 -0.756 1.00 0.00 C ATOM 713 O HIS A 48 -9.806 -1.326 0.093 1.00 0.00 O ATOM 714 CB HIS A 48 -8.647 -0.637 -2.283 1.00 0.00 C ATOM 715 CG HIS A 48 -8.043 0.074 -3.455 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.755 -0.553 -4.649 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.674 1.367 -3.612 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.233 0.323 -5.489 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.173 1.496 -4.884 1.00 0.00 N ATOM 0 H HIS A 48 -9.615 1.653 -1.457 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.710 -0.692 -2.878 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.080 -0.388 -1.386 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.552 -1.713 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.758 2.151 -2.874 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.910 0.116 -6.499 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.813 2.357 -5.295 1.00 0.00 H new ATOM 727 N LYS A 49 -11.923 -1.033 -0.609 1.00 0.00 N ATOM 728 CA LYS A 49 -12.517 -1.625 0.584 1.00 0.00 C ATOM 729 C LYS A 49 -12.835 -3.099 0.359 1.00 0.00 C ATOM 730 O LYS A 49 -12.564 -3.940 1.215 1.00 0.00 O ATOM 731 CB LYS A 49 -13.791 -0.870 0.972 1.00 0.00 C ATOM 732 CG LYS A 49 -14.459 -1.409 2.225 1.00 0.00 C ATOM 733 CD LYS A 49 -15.583 -0.499 2.692 1.00 0.00 C ATOM 734 CE LYS A 49 -15.867 -0.682 4.175 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.040 -2.116 4.535 1.00 0.00 N ATOM 0 H LYS A 49 -12.599 -0.712 -1.301 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.794 -1.548 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.548 0.182 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.498 -0.918 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.854 -2.406 2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.718 -1.511 3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.317 0.540 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.486 -0.710 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.048 -0.258 4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -16.768 -0.129 4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.444 -2.188 5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.680 -2.570 3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -15.116 -2.593 4.513 1.00 0.00 H new ATOM 749 N ASN A 50 -13.411 -3.406 -0.799 1.00 0.00 N ATOM 750 CA ASN A 50 -13.765 -4.780 -1.137 1.00 0.00 C ATOM 751 C ASN A 50 -12.517 -5.605 -1.438 1.00 0.00 C ATOM 752 O ASN A 50 -12.462 -6.798 -1.140 1.00 0.00 O ATOM 753 CB ASN A 50 -14.708 -4.804 -2.341 1.00 0.00 C ATOM 754 CG ASN A 50 -15.683 -3.642 -2.335 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.008 -3.148 -1.146 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.137 -3.194 -3.388 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.643 -2.722 -1.519 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.272 -5.220 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.121 -4.778 -3.259 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.264 -5.741 -2.345 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -15.859 -3.605 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.791 -2.412 -3.369 1.00 0.00 H new ATOM 763 N HIS A 51 -11.516 -4.960 -2.029 1.00 0.00 N ATOM 764 CA HIS A 51 -10.268 -5.633 -2.370 1.00 0.00 C ATOM 765 C HIS A 51 -9.494 -6.012 -1.111 1.00 0.00 C ATOM 766 O HIS A 51 -9.887 -5.658 0.001 1.00 0.00 O ATOM 767 CB HIS A 51 -9.408 -4.738 -3.261 1.00 0.00 C ATOM 768 CG HIS A 51 -10.064 -4.375 -4.558 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.532 -3.460 -5.441 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.215 -4.812 -5.120 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.328 -3.347 -6.489 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.357 -4.158 -6.319 1.00 0.00 N ATOM 0 H HIS A 51 -11.545 -3.972 -2.282 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.513 -6.546 -2.914 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.165 -3.825 -2.718 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.466 -5.245 -3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.895 -5.540 -4.703 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.165 -2.702 -7.340 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.131 -4.279 -6.972 1.00 0.00 H new ATOM 780 N SER A 52 -8.393 -6.734 -1.293 1.00 0.00 N ATOM 781 CA SER A 52 -7.566 -7.164 -0.172 1.00 0.00 C ATOM 782 C SER A 52 -6.272 -6.358 -0.110 1.00 0.00 C ATOM 783 O SER A 52 -5.254 -6.750 -0.682 1.00 0.00 O ATOM 784 CB SER A 52 -7.247 -8.656 -0.289 1.00 0.00 C ATOM 785 OG SER A 52 -8.260 -9.443 0.311 1.00 0.00 O ATOM 0 H SER A 52 -8.053 -7.034 -2.207 1.00 0.00 H new ATOM 0 HA SER A 52 -8.125 -6.991 0.747 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.145 -8.928 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.290 -8.865 0.188 1.00 0.00 H new ATOM 0 HG SER A 52 -8.033 -10.392 0.221 1.00 0.00 H new ATOM 791 N THR A 53 -6.319 -5.229 0.590 1.00 0.00 N ATOM 792 CA THR A 53 -5.152 -4.366 0.727 1.00 0.00 C ATOM 793 C THR A 53 -4.232 -4.858 1.838 1.00 0.00 C ATOM 794 O THR A 53 -4.694 -5.290 2.894 1.00 0.00 O ATOM 795 CB THR A 53 -5.561 -2.910 1.021 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.637 -2.885 1.965 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.984 -2.198 -0.256 1.00 0.00 C ATOM 0 H THR A 53 -7.153 -4.891 1.071 1.00 0.00 H new ATOM 0 HA THR A 53 -4.620 -4.401 -0.224 1.00 0.00 H new ATOM 0 HB THR A 53 -4.699 -2.391 1.439 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.504 -3.592 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.268 -1.172 -0.023 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.154 -2.193 -0.962 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.833 -2.718 -0.698 1.00 0.00 H new ATOM 805 N VAL A 54 -2.927 -4.788 1.594 1.00 0.00 N ATOM 806 CA VAL A 54 -1.942 -5.225 2.576 1.00 0.00 C ATOM 807 C VAL A 54 -0.820 -4.202 2.721 1.00 0.00 C ATOM 808 O VAL A 54 -0.413 -3.567 1.747 1.00 0.00 O ATOM 809 CB VAL A 54 -1.333 -6.587 2.192 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.388 -7.680 2.255 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.705 -6.519 0.808 1.00 0.00 C ATOM 0 H VAL A 54 -2.528 -4.433 0.725 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.465 -5.324 3.527 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.549 -6.830 2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.940 -8.635 1.981 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.786 -7.744 3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.196 -7.446 1.562 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.280 -7.490 0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.467 -6.253 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.082 -5.765 0.802 1.00 0.00 H new ATOM 821 N THR A 55 -0.323 -4.047 3.944 1.00 0.00 N ATOM 822 CA THR A 55 0.751 -3.101 4.218 1.00 0.00 C ATOM 823 C THR A 55 1.945 -3.345 3.303 1.00 0.00 C ATOM 824 O THR A 55 2.414 -4.475 3.165 1.00 0.00 O ATOM 825 CB THR A 55 1.216 -3.187 5.684 1.00 0.00 C ATOM 826 OG1 THR A 55 1.179 -4.548 6.130 1.00 0.00 O ATOM 827 CG2 THR A 55 0.336 -2.331 6.582 1.00 0.00 C ATOM 0 H THR A 55 -0.647 -4.565 4.761 1.00 0.00 H new ATOM 0 HA THR A 55 0.350 -2.105 4.030 1.00 0.00 H new ATOM 0 HB THR A 55 2.238 -2.813 5.740 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.478 -4.595 7.062 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.684 -2.408 7.612 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.388 -1.292 6.258 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.695 -2.679 6.520 1.00 0.00 H new ATOM 835 N VAL A 56 2.434 -2.278 2.679 1.00 0.00 N ATOM 836 CA VAL A 56 3.576 -2.376 1.778 1.00 0.00 C ATOM 837 C VAL A 56 4.636 -3.321 2.334 1.00 0.00 C ATOM 838 O VAL A 56 5.013 -4.296 1.686 1.00 0.00 O ATOM 839 CB VAL A 56 4.214 -0.997 1.527 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.402 -1.121 0.586 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.183 -0.026 0.973 1.00 0.00 C ATOM 0 H VAL A 56 2.057 -1.336 2.781 1.00 0.00 H new ATOM 0 HA VAL A 56 3.200 -2.771 0.834 1.00 0.00 H new ATOM 0 HB VAL A 56 4.575 -0.605 2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.840 -0.136 0.421 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.149 -1.780 1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.070 -1.535 -0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.651 0.943 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.790 -0.411 0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.368 0.086 1.688 1.00 0.00 H new ATOM 851 N GLU A 57 5.111 -3.024 3.539 1.00 0.00 N ATOM 852 CA GLU A 57 6.128 -3.847 4.183 1.00 0.00 C ATOM 853 C GLU A 57 5.761 -5.326 4.104 1.00 0.00 C ATOM 854 O GLU A 57 6.634 -6.188 4.010 1.00 0.00 O ATOM 855 CB GLU A 57 6.303 -3.431 5.645 1.00 0.00 C ATOM 856 CG GLU A 57 7.100 -2.149 5.822 1.00 0.00 C ATOM 857 CD GLU A 57 6.813 -1.461 7.142 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.726 -0.858 7.272 1.00 0.00 O ATOM 859 OE2 GLU A 57 7.673 -1.525 8.044 1.00 0.00 O ATOM 0 H GLU A 57 4.808 -2.220 4.089 1.00 0.00 H new ATOM 0 HA GLU A 57 7.069 -3.695 3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.320 -3.303 6.098 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.801 -4.236 6.186 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.164 -2.376 5.759 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.870 -1.467 5.004 1.00 0.00 H new ATOM 866 N GLU A 58 4.463 -5.610 4.143 1.00 0.00 N ATOM 867 CA GLU A 58 3.980 -6.985 4.078 1.00 0.00 C ATOM 868 C GLU A 58 4.132 -7.548 2.668 1.00 0.00 C ATOM 869 O GLU A 58 4.675 -8.636 2.479 1.00 0.00 O ATOM 870 CB GLU A 58 2.514 -7.055 4.512 1.00 0.00 C ATOM 871 CG GLU A 58 2.117 -8.399 5.097 1.00 0.00 C ATOM 872 CD GLU A 58 2.401 -9.553 4.155 1.00 0.00 C ATOM 873 OE1 GLU A 58 1.552 -9.830 3.282 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.473 -10.179 4.291 1.00 0.00 O ATOM 0 H GLU A 58 3.728 -4.907 4.219 1.00 0.00 H new ATOM 0 HA GLU A 58 4.582 -7.588 4.758 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.325 -6.276 5.251 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.879 -6.840 3.653 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.655 -8.557 6.032 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.054 -8.386 5.339 1.00 0.00 H new