USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=17 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 -129:sc= -7.25! (180deg=-8.31!) USER MOD Set 1.2: A 53 THR OG1 : rot -113:sc= -0.612 USER MOD Set 2.1: A 32 CYS SG : rot -160:sc= -0.28 USER MOD Set 2.2: A 34 THR OG1 : rot -140:sc= -0.301 USER MOD Set 2.3: A 48 HIS :FLIP no HD1:sc= -4.26! C(o=-6.7!,f=-5.7!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.82 K(o=-5.7,f=-7.3) USER MOD Set 3.1: A 20 LYS NZ :NH3+ 162:sc= 1.24 (180deg=0) USER MOD Set 3.2: A 27 THR OG1 : rot -90:sc= 1.04 USER MOD Set 4.1: A 21 CYS SG : rot 139:sc= 1.06 USER MOD Set 4.2: A 24 HIS : no HE2:sc= -0.291 K(o=1.5,f=0.3) USER MOD Set 4.3: A 40 CYS SG : rot -48:sc= 0.132 USER MOD Set 4.4: A 43 CYS SG : rot 180:sc= 0.614 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 145:sc= 0 (180deg=-0.511) USER MOD Single : A 33 GLN : amide:sc= -0.359 X(o=-0.36,f=-0.26) USER MOD Single : A 36 GLN : amide:sc= -0.0869 K(o=-0.087,f=-1.6!) 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 0:sc= -1.49 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.292 X(o=-0.29,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 130:sc= -0.872 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.711 9.976 -2.384 1.00 0.00 N ATOM 275 CA LYS A 20 1.457 10.200 -1.674 1.00 0.00 C ATOM 276 C LYS A 20 0.262 9.925 -2.581 1.00 0.00 C ATOM 277 O LYS A 20 0.388 9.916 -3.806 1.00 0.00 O ATOM 278 CB LYS A 20 1.393 11.637 -1.150 1.00 0.00 C ATOM 279 CG LYS A 20 2.057 11.820 0.203 1.00 0.00 C ATOM 280 CD LYS A 20 2.608 13.227 0.368 1.00 0.00 C ATOM 281 CE LYS A 20 2.699 13.622 1.834 1.00 0.00 C ATOM 282 NZ LYS A 20 3.995 13.209 2.440 1.00 0.00 N ATOM 0 HA LYS A 20 1.418 9.510 -0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.870 12.300 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.349 11.942 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.335 11.616 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.865 11.097 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.596 13.288 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.969 13.934 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.582 14.702 1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.878 13.164 2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.153 13.743 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.970 12.191 2.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.768 13.404 1.772 1.00 0.00 H new ATOM 296 N CYS A 21 -0.898 9.703 -1.973 1.00 0.00 N ATOM 297 CA CYS A 21 -2.117 9.429 -2.725 1.00 0.00 C ATOM 298 C CYS A 21 -2.587 10.674 -3.472 1.00 0.00 C ATOM 299 O CYS A 21 -2.811 11.733 -2.885 1.00 0.00 O ATOM 300 CB CYS A 21 -3.220 8.937 -1.786 1.00 0.00 C ATOM 301 SG CYS A 21 -4.763 8.469 -2.634 1.00 0.00 S ATOM 0 H CYS A 21 -1.020 9.707 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.897 8.651 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.850 8.078 -1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.440 9.719 -1.060 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.241 7.385 -2.099 1.00 0.00 H new ATOM 306 N PRO A 22 -2.740 10.545 -4.798 1.00 0.00 N ATOM 307 CA PRO A 22 -3.185 11.648 -5.654 1.00 0.00 C ATOM 308 C PRO A 22 -4.649 12.009 -5.421 1.00 0.00 C ATOM 309 O PRO A 22 -5.114 13.065 -5.850 1.00 0.00 O ATOM 310 CB PRO A 22 -2.989 11.101 -7.070 1.00 0.00 C ATOM 311 CG PRO A 22 -3.068 9.621 -6.918 1.00 0.00 C ATOM 312 CD PRO A 22 -2.491 9.312 -5.564 1.00 0.00 C ATOM 0 HA PRO A 22 -2.631 12.565 -5.456 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.758 11.471 -7.748 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.027 11.406 -7.483 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.099 9.276 -6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.507 9.117 -7.705 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.977 8.450 -5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.427 9.084 -5.623 1.00 0.00 H new ATOM 320 N VAL A 23 -5.370 11.125 -4.739 1.00 0.00 N ATOM 321 CA VAL A 23 -6.780 11.351 -4.447 1.00 0.00 C ATOM 322 C VAL A 23 -6.965 11.948 -3.056 1.00 0.00 C ATOM 323 O VAL A 23 -7.859 12.765 -2.834 1.00 0.00 O ATOM 324 CB VAL A 23 -7.590 10.044 -4.545 1.00 0.00 C ATOM 325 CG1 VAL A 23 -9.057 10.301 -4.237 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.428 9.419 -5.922 1.00 0.00 C ATOM 0 H VAL A 23 -5.000 10.245 -4.378 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.149 12.055 -5.193 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.205 9.342 -3.805 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.613 9.367 -4.311 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.152 10.701 -3.228 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.458 11.020 -4.951 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.007 8.497 -5.973 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.785 10.114 -6.682 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.376 9.197 -6.099 1.00 0.00 H new ATOM 336 N HIS A 24 -6.114 11.534 -2.123 1.00 0.00 N ATOM 337 CA HIS A 24 -6.183 12.028 -0.752 1.00 0.00 C ATOM 338 C HIS A 24 -5.004 12.948 -0.447 1.00 0.00 C ATOM 339 O HIS A 24 -5.182 14.051 0.068 1.00 0.00 O ATOM 340 CB HIS A 24 -6.202 10.860 0.234 1.00 0.00 C ATOM 341 CG HIS A 24 -7.478 10.076 0.208 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.668 8.974 -0.599 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.631 10.238 0.898 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.883 8.494 -0.405 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.488 9.243 0.499 1.00 0.00 N ATOM 0 H HIS A 24 -5.369 10.858 -2.291 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.105 12.599 -0.644 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.370 10.192 0.010 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.041 11.243 1.242 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.978 8.590 -1.245 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.838 11.007 1.627 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.309 7.635 -0.901 1.00 0.00 H new ATOM 353 N GLY A 25 -3.800 12.485 -0.768 1.00 0.00 N ATOM 354 CA GLY A 25 -2.610 13.278 -0.519 1.00 0.00 C ATOM 355 C GLY A 25 -1.825 12.785 0.680 1.00 0.00 C ATOM 356 O GLY A 25 -1.044 13.532 1.270 1.00 0.00 O ATOM 0 H GLY A 25 -3.627 11.575 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.971 13.256 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.897 14.317 -0.359 1.00 0.00 H new ATOM 360 N LYS A 26 -2.032 11.524 1.043 1.00 0.00 N ATOM 361 CA LYS A 26 -1.338 10.931 2.180 1.00 0.00 C ATOM 362 C LYS A 26 -0.288 9.928 1.714 1.00 0.00 C ATOM 363 O LYS A 26 -0.519 9.159 0.780 1.00 0.00 O ATOM 364 CB LYS A 26 -2.339 10.243 3.112 1.00 0.00 C ATOM 365 CG LYS A 26 -3.404 11.177 3.657 1.00 0.00 C ATOM 366 CD LYS A 26 -2.818 12.179 4.637 1.00 0.00 C ATOM 367 CE LYS A 26 -3.876 12.706 5.595 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.464 13.992 6.223 1.00 0.00 N ATOM 0 H LYS A 26 -2.675 10.892 0.566 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.834 11.730 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.823 9.428 2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.798 9.796 3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.880 11.708 2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.181 10.595 4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.015 11.708 5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.376 13.011 4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.814 12.848 5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.063 11.966 6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.211 14.318 6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.583 13.851 6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.310 14.706 5.483 1.00 0.00 H new ATOM 382 N THR A 27 0.868 9.939 2.371 1.00 0.00 N ATOM 383 CA THR A 27 1.953 9.030 2.025 1.00 0.00 C ATOM 384 C THR A 27 1.471 7.584 1.993 1.00 0.00 C ATOM 385 O THR A 27 1.373 6.930 3.031 1.00 0.00 O ATOM 386 CB THR A 27 3.123 9.148 3.019 1.00 0.00 C ATOM 387 OG1 THR A 27 3.722 10.444 2.919 1.00 0.00 O ATOM 388 CG2 THR A 27 4.171 8.077 2.751 1.00 0.00 C ATOM 0 H THR A 27 1.076 10.568 3.146 1.00 0.00 H new ATOM 0 HA THR A 27 2.300 9.316 1.032 1.00 0.00 H new ATOM 0 HB THR A 27 2.731 9.006 4.026 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.440 10.422 2.252 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.988 8.180 3.465 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.719 7.091 2.857 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.558 8.192 1.738 1.00 0.00 H new ATOM 396 N MET A 28 1.171 7.091 0.796 1.00 0.00 N ATOM 397 CA MET A 28 0.700 5.721 0.631 1.00 0.00 C ATOM 398 C MET A 28 1.609 4.741 1.368 1.00 0.00 C ATOM 399 O MET A 28 2.781 4.592 1.025 1.00 0.00 O ATOM 400 CB MET A 28 0.636 5.356 -0.854 1.00 0.00 C ATOM 401 CG MET A 28 -0.351 6.201 -1.644 1.00 0.00 C ATOM 402 SD MET A 28 -0.512 5.660 -3.357 1.00 0.00 S ATOM 403 CE MET A 28 0.865 6.520 -4.114 1.00 0.00 C ATOM 0 H MET A 28 1.246 7.619 -0.073 1.00 0.00 H new ATOM 0 HA MET A 28 -0.301 5.654 1.058 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.629 5.467 -1.291 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.362 4.306 -0.950 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.327 6.160 -1.161 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.029 7.242 -1.624 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.294 5.899 -4.901 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.516 7.459 -4.543 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.625 6.725 -3.360 1.00 0.00 H new ATOM 413 N GLU A 29 1.059 4.078 2.380 1.00 0.00 N ATOM 414 CA GLU A 29 1.822 3.114 3.164 1.00 0.00 C ATOM 415 C GLU A 29 1.185 1.729 3.093 1.00 0.00 C ATOM 416 O GLU A 29 1.281 0.940 4.034 1.00 0.00 O ATOM 417 CB GLU A 29 1.915 3.570 4.622 1.00 0.00 C ATOM 418 CG GLU A 29 2.186 5.057 4.778 1.00 0.00 C ATOM 419 CD GLU A 29 2.911 5.385 6.069 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.155 5.282 6.093 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.235 5.745 7.055 1.00 0.00 O ATOM 0 H GLU A 29 0.089 4.190 2.676 1.00 0.00 H new ATOM 0 HA GLU A 29 2.826 3.055 2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.983 3.324 5.131 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.708 3.011 5.119 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.781 5.405 3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.241 5.600 4.748 1.00 0.00 H new ATOM 428 N LEU A 30 0.535 1.440 1.971 1.00 0.00 N ATOM 429 CA LEU A 30 -0.119 0.151 1.776 1.00 0.00 C ATOM 430 C LEU A 30 0.018 -0.316 0.330 1.00 0.00 C ATOM 431 O LEU A 30 0.477 0.432 -0.533 1.00 0.00 O ATOM 432 CB LEU A 30 -1.598 0.244 2.156 1.00 0.00 C ATOM 433 CG LEU A 30 -1.907 0.928 3.488 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.259 1.622 3.430 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.872 -0.081 4.626 1.00 0.00 C ATOM 0 H LEU A 30 0.447 2.081 1.182 1.00 0.00 H new ATOM 0 HA LEU A 30 0.370 -0.578 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.123 0.780 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.009 -0.765 2.185 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.142 1.682 3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.462 2.103 4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.249 2.374 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.037 0.887 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.094 0.423 5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.615 -0.858 4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.881 -0.532 4.682 1.00 0.00 H new ATOM 447 N PHE A 31 -0.385 -1.556 0.074 1.00 0.00 N ATOM 448 CA PHE A 31 -0.308 -2.122 -1.268 1.00 0.00 C ATOM 449 C PHE A 31 -1.465 -3.084 -1.520 1.00 0.00 C ATOM 450 O PHE A 31 -1.640 -4.066 -0.798 1.00 0.00 O ATOM 451 CB PHE A 31 1.025 -2.849 -1.462 1.00 0.00 C ATOM 452 CG PHE A 31 1.172 -3.478 -2.818 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.548 -2.716 -3.913 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.936 -4.831 -2.998 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.684 -3.292 -5.162 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.071 -5.413 -4.244 1.00 0.00 C ATOM 457 CZ PHE A 31 1.446 -4.643 -5.327 1.00 0.00 C ATOM 0 H PHE A 31 -0.768 -2.188 0.777 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.376 -1.304 -1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.841 -2.143 -1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.123 -3.621 -0.699 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.737 -1.660 -3.789 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.643 -5.438 -2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.976 -2.687 -6.008 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.883 -6.469 -4.371 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.553 -5.096 -6.302 1.00 0.00 H new ATOM 467 N CYS A 32 -2.255 -2.794 -2.548 1.00 0.00 N ATOM 468 CA CYS A 32 -3.397 -3.630 -2.896 1.00 0.00 C ATOM 469 C CYS A 32 -2.939 -4.939 -3.534 1.00 0.00 C ATOM 470 O CYS A 32 -2.002 -4.957 -4.330 1.00 0.00 O ATOM 471 CB CYS A 32 -4.330 -2.884 -3.851 1.00 0.00 C ATOM 472 SG CYS A 32 -5.980 -3.638 -4.019 1.00 0.00 S ATOM 0 H CYS A 32 -2.125 -1.985 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.938 -3.863 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.445 -1.858 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.863 -2.835 -4.835 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.538 -3.221 -5.117 1.00 0.00 H new ATOM 477 N GLN A 33 -3.608 -6.030 -3.177 1.00 0.00 N ATOM 478 CA GLN A 33 -3.269 -7.343 -3.714 1.00 0.00 C ATOM 479 C GLN A 33 -4.129 -7.673 -4.929 1.00 0.00 C ATOM 480 O GLN A 33 -3.929 -8.695 -5.586 1.00 0.00 O ATOM 481 CB GLN A 33 -3.448 -8.418 -2.640 1.00 0.00 C ATOM 482 CG GLN A 33 -2.492 -8.273 -1.468 1.00 0.00 C ATOM 483 CD GLN A 33 -2.251 -9.583 -0.745 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.123 -10.452 -0.704 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.064 -9.733 -0.168 1.00 0.00 N ATOM 0 H GLN A 33 -4.387 -6.031 -2.519 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.225 -7.322 -4.026 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.472 -8.382 -2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.308 -9.399 -3.093 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.541 -7.880 -1.827 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.893 -7.543 -0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.371 -8.987 -0.227 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.846 -10.594 0.334 1.00 0.00 H new ATOM 494 N THR A 34 -5.088 -6.800 -5.223 1.00 0.00 N ATOM 495 CA THR A 34 -5.980 -6.999 -6.359 1.00 0.00 C ATOM 496 C THR A 34 -5.387 -6.410 -7.634 1.00 0.00 C ATOM 497 O THR A 34 -5.285 -7.091 -8.654 1.00 0.00 O ATOM 498 CB THR A 34 -7.360 -6.363 -6.107 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.058 -7.093 -5.091 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.188 -6.344 -7.383 1.00 0.00 C ATOM 0 H THR A 34 -5.267 -5.949 -4.690 1.00 0.00 H new ATOM 0 HA THR A 34 -6.101 -8.075 -6.481 1.00 0.00 H new ATOM 0 HB THR A 34 -7.207 -5.336 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.005 -7.167 -5.333 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.158 -5.890 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.668 -5.764 -8.145 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.332 -7.364 -7.739 1.00 0.00 H new ATOM 508 N ASP A 35 -4.995 -5.143 -7.568 1.00 0.00 N ATOM 509 CA ASP A 35 -4.410 -4.463 -8.717 1.00 0.00 C ATOM 510 C ASP A 35 -2.909 -4.268 -8.527 1.00 0.00 C ATOM 511 O ASP A 35 -2.258 -3.585 -9.317 1.00 0.00 O ATOM 512 CB ASP A 35 -5.089 -3.110 -8.937 1.00 0.00 C ATOM 513 CG ASP A 35 -5.594 -2.499 -7.644 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.756 -2.115 -6.803 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.828 -2.408 -7.474 1.00 0.00 O ATOM 0 H ASP A 35 -5.072 -4.566 -6.731 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.569 -5.087 -9.596 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.384 -2.425 -9.408 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.923 -3.233 -9.627 1.00 0.00 H new ATOM 520 N GLN A 36 -2.368 -4.871 -7.473 1.00 0.00 N ATOM 521 CA GLN A 36 -0.944 -4.762 -7.179 1.00 0.00 C ATOM 522 C GLN A 36 -0.470 -3.318 -7.311 1.00 0.00 C ATOM 523 O GLN A 36 0.519 -3.037 -7.989 1.00 0.00 O ATOM 524 CB GLN A 36 -0.137 -5.663 -8.115 1.00 0.00 C ATOM 525 CG GLN A 36 0.002 -7.092 -7.613 1.00 0.00 C ATOM 526 CD GLN A 36 -1.172 -7.966 -8.009 1.00 0.00 C ATOM 527 OE1 GLN A 36 -1.815 -7.736 -9.033 1.00 0.00 O ATOM 528 NE2 GLN A 36 -1.458 -8.976 -7.196 1.00 0.00 N ATOM 0 H GLN A 36 -2.894 -5.439 -6.809 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.786 -5.085 -6.150 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.614 -5.676 -9.095 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.857 -5.236 -8.250 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.921 -7.524 -8.008 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.094 -7.084 -6.527 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.898 -9.130 -6.357 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.238 -9.598 -7.410 1.00 0.00 H new ATOM 537 N THR A 37 -1.182 -2.404 -6.658 1.00 0.00 N ATOM 538 CA THR A 37 -0.836 -0.990 -6.704 1.00 0.00 C ATOM 539 C THR A 37 -0.722 -0.406 -5.300 1.00 0.00 C ATOM 540 O THR A 37 -1.254 -0.965 -4.341 1.00 0.00 O ATOM 541 CB THR A 37 -1.877 -0.182 -7.501 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.274 1.003 -8.035 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.058 0.197 -6.621 1.00 0.00 C ATOM 0 H THR A 37 -2.002 -2.619 -6.091 1.00 0.00 H new ATOM 0 HA THR A 37 0.130 -0.917 -7.205 1.00 0.00 H new ATOM 0 HB THR A 37 -2.239 -0.805 -8.319 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.942 1.510 -8.542 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.780 0.767 -7.206 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.533 -0.707 -6.240 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.709 0.803 -5.785 1.00 0.00 H new ATOM 551 N CYS A 38 -0.028 0.721 -5.188 1.00 0.00 N ATOM 552 CA CYS A 38 0.155 1.381 -3.900 1.00 0.00 C ATOM 553 C CYS A 38 -1.007 2.324 -3.603 1.00 0.00 C ATOM 554 O CYS A 38 -1.474 3.046 -4.484 1.00 0.00 O ATOM 555 CB CYS A 38 1.473 2.156 -3.883 1.00 0.00 C ATOM 556 SG CYS A 38 2.931 1.140 -4.218 1.00 0.00 S ATOM 0 H CYS A 38 0.417 1.197 -5.973 1.00 0.00 H new ATOM 0 HA CYS A 38 0.184 0.613 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.422 2.955 -4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.590 2.631 -2.909 1.00 0.00 H new ATOM 0 HG CYS A 38 3.996 1.885 -4.184 1.00 0.00 H new ATOM 562 N ILE A 39 -1.469 2.310 -2.357 1.00 0.00 N ATOM 563 CA ILE A 39 -2.576 3.163 -1.944 1.00 0.00 C ATOM 564 C ILE A 39 -2.394 3.645 -0.509 1.00 0.00 C ATOM 565 O ILE A 39 -1.441 3.260 0.171 1.00 0.00 O ATOM 566 CB ILE A 39 -3.926 2.430 -2.059 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.841 1.053 -1.397 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.333 2.297 -3.519 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.177 0.528 -0.922 1.00 0.00 C ATOM 0 H ILE A 39 -1.094 1.717 -1.616 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.579 4.021 -2.616 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.686 3.015 -1.541 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.412 0.344 -2.105 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.159 1.108 -0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.289 1.777 -3.584 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.428 3.288 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.574 1.730 -4.058 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.041 -0.451 -0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.599 1.216 -0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.856 0.440 -1.770 1.00 0.00 H new ATOM 581 N CYS A 40 -3.313 4.488 -0.052 1.00 0.00 N ATOM 582 CA CYS A 40 -3.256 5.022 1.304 1.00 0.00 C ATOM 583 C CYS A 40 -4.312 4.369 2.191 1.00 0.00 C ATOM 584 O CYS A 40 -5.183 3.646 1.707 1.00 0.00 O ATOM 585 CB CYS A 40 -3.456 6.539 1.285 1.00 0.00 C ATOM 586 SG CYS A 40 -5.165 7.059 0.926 1.00 0.00 S ATOM 0 H CYS A 40 -4.107 4.817 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.272 4.797 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.159 6.946 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.791 6.973 0.538 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.607 6.412 -0.111 1.00 0.00 H new ATOM 591 N TYR A 41 -4.228 4.630 3.491 1.00 0.00 N ATOM 592 CA TYR A 41 -5.174 4.066 4.446 1.00 0.00 C ATOM 593 C TYR A 41 -6.601 4.489 4.113 1.00 0.00 C ATOM 594 O TYR A 41 -7.530 3.682 4.169 1.00 0.00 O ATOM 595 CB TYR A 41 -4.818 4.505 5.867 1.00 0.00 C ATOM 596 CG TYR A 41 -4.159 5.864 5.934 1.00 0.00 C ATOM 597 CD1 TYR A 41 -2.782 5.997 5.804 1.00 0.00 C ATOM 598 CD2 TYR A 41 -4.912 7.015 6.128 1.00 0.00 C ATOM 599 CE1 TYR A 41 -2.174 7.236 5.865 1.00 0.00 C ATOM 600 CE2 TYR A 41 -4.313 8.259 6.189 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.944 8.364 6.057 1.00 0.00 C ATOM 602 OH TYR A 41 -2.344 9.601 6.118 1.00 0.00 O ATOM 0 H TYR A 41 -3.515 5.228 3.907 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.112 2.980 4.382 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.725 4.520 6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.152 3.765 6.311 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.176 5.116 5.653 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.984 6.936 6.233 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -1.102 7.321 5.763 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.913 9.144 6.339 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.375 9.501 6.008 1.00 0.00 H new ATOM 612 N LEU A 42 -6.769 5.760 3.766 1.00 0.00 N ATOM 613 CA LEU A 42 -8.083 6.293 3.422 1.00 0.00 C ATOM 614 C LEU A 42 -8.646 5.598 2.187 1.00 0.00 C ATOM 615 O LEU A 42 -9.852 5.628 1.940 1.00 0.00 O ATOM 616 CB LEU A 42 -7.996 7.800 3.178 1.00 0.00 C ATOM 617 CG LEU A 42 -7.500 8.643 4.354 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.250 10.078 3.914 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.499 8.600 5.500 1.00 0.00 C ATOM 0 H LEU A 42 -6.012 6.441 3.715 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.755 6.105 4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.335 7.973 2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.984 8.159 2.891 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.557 8.223 4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.898 10.663 4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.496 10.091 3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.177 10.509 3.536 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.129 9.205 6.328 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.458 8.994 5.162 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.627 7.570 5.833 1.00 0.00 H new ATOM 631 N CYS A 43 -7.766 4.970 1.414 1.00 0.00 N ATOM 632 CA CYS A 43 -8.174 4.265 0.205 1.00 0.00 C ATOM 633 C CYS A 43 -8.666 2.859 0.535 1.00 0.00 C ATOM 634 O CYS A 43 -9.757 2.461 0.127 1.00 0.00 O ATOM 635 CB CYS A 43 -7.010 4.191 -0.785 1.00 0.00 C ATOM 636 SG CYS A 43 -6.915 5.604 -1.930 1.00 0.00 S ATOM 0 H CYS A 43 -6.764 4.935 1.604 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.994 4.820 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.076 4.126 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.099 3.273 -1.365 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.898 5.451 -2.725 1.00 0.00 H new ATOM 641 N MET A 44 -7.855 2.113 1.277 1.00 0.00 N ATOM 642 CA MET A 44 -8.208 0.752 1.663 1.00 0.00 C ATOM 643 C MET A 44 -9.558 0.722 2.372 1.00 0.00 C ATOM 644 O MET A 44 -10.156 -0.341 2.545 1.00 0.00 O ATOM 645 CB MET A 44 -7.129 0.160 2.571 1.00 0.00 C ATOM 646 CG MET A 44 -7.139 0.731 3.979 1.00 0.00 C ATOM 647 SD MET A 44 -6.594 -0.462 5.217 1.00 0.00 S ATOM 648 CE MET A 44 -5.040 -1.001 4.506 1.00 0.00 C ATOM 0 H MET A 44 -6.949 2.428 1.623 1.00 0.00 H new ATOM 0 HA MET A 44 -8.279 0.151 0.757 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.264 -0.920 2.625 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.151 0.337 2.123 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.492 1.608 4.016 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.147 1.067 4.223 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.015 -2.090 4.470 1.00 0.00 H new ATOM 0 HE2 MET A 44 -4.944 -0.602 3.496 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.214 -0.639 5.119 1.00 0.00 H new ATOM 658 N PHE A 45 -10.033 1.893 2.781 1.00 0.00 N ATOM 659 CA PHE A 45 -11.313 2.000 3.473 1.00 0.00 C ATOM 660 C PHE A 45 -12.434 2.336 2.494 1.00 0.00 C ATOM 661 O PHE A 45 -13.571 1.898 2.664 1.00 0.00 O ATOM 662 CB PHE A 45 -11.238 3.069 4.566 1.00 0.00 C ATOM 663 CG PHE A 45 -10.070 2.896 5.494 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.672 1.632 5.900 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.370 3.997 5.961 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.597 1.470 6.754 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.295 3.840 6.815 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.908 2.575 7.213 1.00 0.00 C ATOM 0 H PHE A 45 -9.551 2.782 2.646 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.532 1.036 3.932 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.178 4.052 4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.160 3.048 5.147 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.208 0.764 5.545 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.668 4.989 5.654 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.296 0.480 7.062 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.757 4.706 7.171 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.069 2.451 7.881 1.00 0.00 H new ATOM 678 N GLN A 46 -12.103 3.115 1.470 1.00 0.00 N ATOM 679 CA GLN A 46 -13.083 3.511 0.464 1.00 0.00 C ATOM 680 C GLN A 46 -12.703 2.967 -0.909 1.00 0.00 C ATOM 681 O GLN A 46 -13.304 2.009 -1.395 1.00 0.00 O ATOM 682 CB GLN A 46 -13.200 5.035 0.407 1.00 0.00 C ATOM 683 CG GLN A 46 -14.253 5.600 1.347 1.00 0.00 C ATOM 684 CD GLN A 46 -15.650 5.534 0.764 1.00 0.00 C ATOM 685 OE1 GLN A 46 -16.395 4.586 1.013 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.014 6.545 -0.017 1.00 0.00 N ATOM 0 H GLN A 46 -11.165 3.485 1.314 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.048 3.090 0.748 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.233 5.475 0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.438 5.335 -0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.229 5.049 2.287 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.009 6.637 1.579 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.364 7.310 -0.196 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.943 6.556 -0.437 1.00 0.00 H new ATOM 695 N GLU A 47 -11.702 3.584 -1.529 1.00 0.00 N ATOM 696 CA GLU A 47 -11.244 3.162 -2.847 1.00 0.00 C ATOM 697 C GLU A 47 -11.151 1.641 -2.929 1.00 0.00 C ATOM 698 O GLU A 47 -11.828 1.008 -3.740 1.00 0.00 O ATOM 699 CB GLU A 47 -9.883 3.785 -3.163 1.00 0.00 C ATOM 700 CG GLU A 47 -9.977 5.159 -3.805 1.00 0.00 C ATOM 701 CD GLU A 47 -10.435 5.098 -5.250 1.00 0.00 C ATOM 702 OE1 GLU A 47 -9.736 4.464 -6.068 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.493 5.684 -5.561 1.00 0.00 O ATOM 0 H GLU A 47 -11.193 4.378 -1.140 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.971 3.505 -3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.306 3.862 -2.242 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.334 3.119 -3.828 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.670 5.776 -3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.003 5.646 -3.757 1.00 0.00 H new ATOM 710 N HIS A 48 -10.306 1.059 -2.083 1.00 0.00 N ATOM 711 CA HIS A 48 -10.123 -0.387 -2.058 1.00 0.00 C ATOM 712 C HIS A 48 -10.590 -0.972 -0.728 1.00 0.00 C ATOM 713 O HIS A 48 -9.778 -1.312 0.132 1.00 0.00 O ATOM 714 CB HIS A 48 -8.655 -0.741 -2.296 1.00 0.00 C ATOM 715 CG HIS A 48 -8.031 0.020 -3.425 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.752 1.338 -3.557 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.618 -0.576 -4.598 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.180 1.512 -4.793 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.110 0.341 -5.401 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.737 1.568 -1.406 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.727 -0.818 -2.856 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.091 -0.549 -1.383 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.576 -1.809 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.698 -1.629 -4.825 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.842 2.453 -5.202 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.729 0.174 -6.332 1.00 0.00 H new ATOM 727 N LYS A 49 -11.904 -1.085 -0.566 1.00 0.00 N ATOM 728 CA LYS A 49 -12.480 -1.628 0.658 1.00 0.00 C ATOM 729 C LYS A 49 -12.867 -3.092 0.474 1.00 0.00 C ATOM 730 O LYS A 49 -12.851 -3.872 1.426 1.00 0.00 O ATOM 731 CB LYS A 49 -13.708 -0.814 1.073 1.00 0.00 C ATOM 732 CG LYS A 49 -14.406 -1.354 2.309 1.00 0.00 C ATOM 733 CD LYS A 49 -13.547 -1.191 3.551 1.00 0.00 C ATOM 734 CE LYS A 49 -13.823 -2.288 4.568 1.00 0.00 C ATOM 735 NZ LYS A 49 -14.912 -1.909 5.510 1.00 0.00 N ATOM 0 H LYS A 49 -12.590 -0.807 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.727 -1.565 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.405 0.216 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.417 -0.794 0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.353 -0.833 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.641 -2.408 2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.494 -1.210 3.271 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -13.740 -0.218 4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -14.096 -3.206 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.913 -2.499 5.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -15.070 -2.682 6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.641 -1.047 6.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -15.787 -1.732 4.976 1.00 0.00 H new ATOM 749 N ASN A 50 -13.211 -3.459 -0.756 1.00 0.00 N ATOM 750 CA ASN A 50 -13.600 -4.830 -1.064 1.00 0.00 C ATOM 751 C ASN A 50 -12.376 -5.687 -1.372 1.00 0.00 C ATOM 752 O ASN A 50 -12.315 -6.859 -0.998 1.00 0.00 O ATOM 753 CB ASN A 50 -14.565 -4.854 -2.251 1.00 0.00 C ATOM 754 CG ASN A 50 -16.014 -4.730 -1.821 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.869 -5.505 -2.250 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.296 -3.751 -0.969 1.00 0.00 N ATOM 0 H ASN A 50 -13.228 -2.826 -1.556 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.101 -5.244 -0.189 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.320 -4.039 -2.932 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.432 -5.783 -2.805 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.254 -3.618 -0.644 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.555 -3.132 -0.640 1.00 0.00 H new ATOM 763 N HIS A 51 -11.402 -5.094 -2.056 1.00 0.00 N ATOM 764 CA HIS A 51 -10.179 -5.802 -2.414 1.00 0.00 C ATOM 765 C HIS A 51 -9.434 -6.265 -1.165 1.00 0.00 C ATOM 766 O HIS A 51 -9.922 -6.108 -0.046 1.00 0.00 O ATOM 767 CB HIS A 51 -9.273 -4.905 -3.258 1.00 0.00 C ATOM 768 CG HIS A 51 -9.861 -4.541 -4.586 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.396 -3.494 -5.354 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.882 -5.093 -5.284 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.107 -3.417 -6.465 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.014 -4.376 -6.447 1.00 0.00 N ATOM 0 H HIS A 51 -11.437 -4.125 -2.373 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.455 -6.680 -2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.059 -3.992 -2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.321 -5.411 -3.418 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.481 -5.940 -4.982 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -9.969 -2.692 -7.254 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.702 -4.555 -7.179 1.00 0.00 H new ATOM 780 N SER A 52 -8.251 -6.837 -1.365 1.00 0.00 N ATOM 781 CA SER A 52 -7.441 -7.327 -0.255 1.00 0.00 C ATOM 782 C SER A 52 -6.155 -6.517 -0.122 1.00 0.00 C ATOM 783 O SER A 52 -5.100 -6.918 -0.615 1.00 0.00 O ATOM 784 CB SER A 52 -7.107 -8.807 -0.455 1.00 0.00 C ATOM 785 OG SER A 52 -8.096 -9.636 0.130 1.00 0.00 O ATOM 0 H SER A 52 -7.832 -6.973 -2.285 1.00 0.00 H new ATOM 0 HA SER A 52 -8.018 -7.213 0.663 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.029 -9.025 -1.520 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.135 -9.027 -0.013 1.00 0.00 H new ATOM 0 HG SER A 52 -7.861 -10.577 -0.013 1.00 0.00 H new ATOM 791 N THR A 53 -6.251 -5.373 0.549 1.00 0.00 N ATOM 792 CA THR A 53 -5.097 -4.505 0.747 1.00 0.00 C ATOM 793 C THR A 53 -4.234 -4.993 1.905 1.00 0.00 C ATOM 794 O THR A 53 -4.735 -5.594 2.855 1.00 0.00 O ATOM 795 CB THR A 53 -5.528 -3.051 1.020 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.588 -3.027 1.982 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.985 -2.372 -0.262 1.00 0.00 C ATOM 0 H THR A 53 -7.116 -5.026 0.964 1.00 0.00 H new ATOM 0 HA THR A 53 -4.516 -4.537 -0.174 1.00 0.00 H new ATOM 0 HB THR A 53 -4.668 -2.508 1.413 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.411 -2.711 1.554 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.284 -1.347 -0.044 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.167 -2.366 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.832 -2.916 -0.680 1.00 0.00 H new ATOM 805 N VAL A 54 -2.934 -4.730 1.819 1.00 0.00 N ATOM 806 CA VAL A 54 -2.001 -5.141 2.861 1.00 0.00 C ATOM 807 C VAL A 54 -0.869 -4.132 3.015 1.00 0.00 C ATOM 808 O VAL A 54 -0.442 -3.507 2.043 1.00 0.00 O ATOM 809 CB VAL A 54 -1.400 -6.527 2.562 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.486 -7.593 2.571 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.667 -6.514 1.229 1.00 0.00 C ATOM 0 H VAL A 54 -2.503 -4.234 1.039 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.568 -5.192 3.790 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.680 -6.768 3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.043 -8.566 2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.963 -7.618 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.231 -7.359 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.249 -7.502 1.034 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.364 -6.252 0.433 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.138 -5.780 1.263 1.00 0.00 H new ATOM 821 N THR A 55 -0.384 -3.976 4.243 1.00 0.00 N ATOM 822 CA THR A 55 0.699 -3.042 4.525 1.00 0.00 C ATOM 823 C THR A 55 1.904 -3.312 3.631 1.00 0.00 C ATOM 824 O THR A 55 2.386 -4.441 3.546 1.00 0.00 O ATOM 825 CB THR A 55 1.139 -3.121 5.999 1.00 0.00 C ATOM 826 OG1 THR A 55 1.231 -4.489 6.410 1.00 0.00 O ATOM 827 CG2 THR A 55 0.158 -2.382 6.897 1.00 0.00 C ATOM 0 H THR A 55 -0.725 -4.485 5.059 1.00 0.00 H new ATOM 0 HA THR A 55 0.316 -2.042 4.321 1.00 0.00 H new ATOM 0 HB THR A 55 2.117 -2.648 6.089 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.097 -4.643 6.842 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.490 -2.452 7.933 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.112 -1.334 6.600 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.831 -2.830 6.802 1.00 0.00 H new ATOM 835 N VAL A 56 2.388 -2.267 2.967 1.00 0.00 N ATOM 836 CA VAL A 56 3.539 -2.390 2.081 1.00 0.00 C ATOM 837 C VAL A 56 4.585 -3.333 2.667 1.00 0.00 C ATOM 838 O VAL A 56 5.052 -4.252 1.995 1.00 0.00 O ATOM 839 CB VAL A 56 4.191 -1.021 1.813 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.442 -1.182 0.964 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.199 -0.081 1.143 1.00 0.00 C ATOM 0 H VAL A 56 2.000 -1.325 3.026 1.00 0.00 H new ATOM 0 HA VAL A 56 3.171 -2.799 1.140 1.00 0.00 H new ATOM 0 HB VAL A 56 4.483 -0.584 2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.889 -0.204 0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.157 -1.817 1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.178 -1.640 0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.676 0.882 0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.874 -0.510 0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.335 0.059 1.793 1.00 0.00 H new ATOM 851 N GLU A 57 4.947 -3.097 3.924 1.00 0.00 N ATOM 852 CA GLU A 57 5.939 -3.926 4.600 1.00 0.00 C ATOM 853 C GLU A 57 5.595 -5.406 4.463 1.00 0.00 C ATOM 854 O GLU A 57 6.449 -6.222 4.116 1.00 0.00 O ATOM 855 CB GLU A 57 6.029 -3.547 6.080 1.00 0.00 C ATOM 856 CG GLU A 57 6.785 -2.252 6.331 1.00 0.00 C ATOM 857 CD GLU A 57 6.845 -1.889 7.802 1.00 0.00 C ATOM 858 OE1 GLU A 57 6.770 -2.807 8.645 1.00 0.00 O ATOM 859 OE2 GLU A 57 6.967 -0.684 8.110 1.00 0.00 O ATOM 0 H GLU A 57 4.569 -2.340 4.494 1.00 0.00 H new ATOM 0 HA GLU A 57 6.905 -3.750 4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.021 -3.454 6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.518 -4.355 6.624 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.799 -2.346 5.942 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.306 -1.443 5.780 1.00 0.00 H new ATOM 866 N GLU A 58 4.340 -5.745 4.740 1.00 0.00 N ATOM 867 CA GLU A 58 3.884 -7.127 4.649 1.00 0.00 C ATOM 868 C GLU A 58 4.121 -7.687 3.249 1.00 0.00 C ATOM 869 O GLU A 58 4.597 -8.811 3.092 1.00 0.00 O ATOM 870 CB GLU A 58 2.398 -7.222 5.003 1.00 0.00 C ATOM 871 CG GLU A 58 2.001 -8.558 5.606 1.00 0.00 C ATOM 872 CD GLU A 58 2.169 -8.592 7.113 1.00 0.00 C ATOM 873 OE1 GLU A 58 1.254 -8.121 7.821 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.214 -9.088 7.583 1.00 0.00 O ATOM 0 H GLU A 58 3.621 -5.082 5.029 1.00 0.00 H new ATOM 0 HA GLU A 58 4.458 -7.720 5.361 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.149 -6.427 5.706 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.807 -7.049 4.104 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.962 -8.771 5.355 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.605 -9.348 5.159 1.00 0.00 H new