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 -114:sc= -4.33! (180deg=-5.35!) USER MOD Set 1.2: A 53 THR OG1 : rot -110:sc= -0.131 USER MOD Set 2.1: A 21 CYS SG : rot 140:sc= 1.03 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.134 K(o=0.76,f=-0.6) USER MOD Set 2.3: A 40 CYS SG : rot -42:sc= 0.238 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= -0.642 USER MOD Set 3.1: A 32 CYS SG : rot 100:sc= -0.285 USER MOD Set 3.2: A 34 THR OG1 : rot -150:sc= -0.613 USER MOD Set 3.3: A 48 HIS :FLIP no HD1:sc= -4.76! C(o=-6.6!,f=-5.7!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -0.0572 K(o=-5.7,f=-6.9) USER MOD Set 4.1: A 20 LYS NZ :NH3+ -133:sc= 0.0306 (180deg=-2.34!) USER MOD Set 4.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -117:sc= 0 (180deg=-0.794) USER MOD Single : A 33 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.24) USER MOD Single : A 36 GLN : amide:sc= -0.0488 X(o=-0.049,f=-0.065) 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 7:sc= -1.27 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= -0.165 X(o=-0.16,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.332 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.805 9.493 -2.286 1.00 0.00 N ATOM 275 CA LYS A 20 1.564 9.877 -1.622 1.00 0.00 C ATOM 276 C LYS A 20 0.368 9.673 -2.546 1.00 0.00 C ATOM 277 O LYS A 20 0.507 9.674 -3.769 1.00 0.00 O ATOM 278 CB LYS A 20 1.633 11.339 -1.174 1.00 0.00 C ATOM 279 CG LYS A 20 2.380 11.540 0.133 1.00 0.00 C ATOM 280 CD LYS A 20 2.615 13.013 0.420 1.00 0.00 C ATOM 281 CE LYS A 20 2.648 13.291 1.915 1.00 0.00 C ATOM 282 NZ LYS A 20 1.413 12.813 2.596 1.00 0.00 N ATOM 0 HA LYS A 20 1.437 9.241 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.117 11.927 -1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.620 11.726 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.812 11.095 0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.337 11.020 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.557 13.327 -0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.827 13.606 -0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.518 12.803 2.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.764 14.362 2.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.055 13.557 3.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.690 12.586 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.631 11.961 3.152 1.00 0.00 H new ATOM 296 N CYS A 21 -0.809 9.501 -1.953 1.00 0.00 N ATOM 297 CA CYS A 21 -2.031 9.298 -2.722 1.00 0.00 C ATOM 298 C CYS A 21 -2.425 10.572 -3.464 1.00 0.00 C ATOM 299 O CYS A 21 -2.604 11.635 -2.870 1.00 0.00 O ATOM 300 CB CYS A 21 -3.170 8.857 -1.801 1.00 0.00 C ATOM 301 SG CYS A 21 -4.708 8.423 -2.676 1.00 0.00 S ATOM 0 H CYS A 21 -0.942 9.498 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.843 8.515 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.840 7.996 -1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.381 9.658 -1.093 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.245 7.379 -2.118 1.00 0.00 H new ATOM 306 N PRO A 22 -2.565 10.463 -4.793 1.00 0.00 N ATOM 307 CA PRO A 22 -2.940 11.595 -5.645 1.00 0.00 C ATOM 308 C PRO A 22 -4.387 12.028 -5.430 1.00 0.00 C ATOM 309 O PRO A 22 -4.800 13.095 -5.884 1.00 0.00 O ATOM 310 CB PRO A 22 -2.750 11.051 -7.063 1.00 0.00 C ATOM 311 CG PRO A 22 -2.906 9.576 -6.927 1.00 0.00 C ATOM 312 CD PRO A 22 -2.367 9.226 -5.567 1.00 0.00 C ATOM 0 HA PRO A 22 -2.343 12.481 -5.431 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.489 11.466 -7.748 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.768 11.310 -7.458 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.952 9.284 -7.019 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.359 9.052 -7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.904 8.386 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.315 8.944 -5.612 1.00 0.00 H new ATOM 320 N VAL A 23 -5.152 11.192 -4.735 1.00 0.00 N ATOM 321 CA VAL A 23 -6.553 11.489 -4.459 1.00 0.00 C ATOM 322 C VAL A 23 -6.723 12.093 -3.070 1.00 0.00 C ATOM 323 O VAL A 23 -7.554 12.978 -2.863 1.00 0.00 O ATOM 324 CB VAL A 23 -7.426 10.225 -4.568 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.888 10.563 -4.313 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.251 9.573 -5.931 1.00 0.00 C ATOM 0 H VAL A 23 -4.826 10.304 -4.353 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.878 12.211 -5.208 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.104 9.514 -3.807 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.490 9.658 -4.394 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.995 10.982 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.227 11.291 -5.050 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.875 8.681 -5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.546 10.275 -6.711 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.206 9.295 -6.070 1.00 0.00 H new ATOM 336 N HIS A 24 -5.929 11.609 -2.119 1.00 0.00 N ATOM 337 CA HIS A 24 -5.991 12.102 -0.747 1.00 0.00 C ATOM 338 C HIS A 24 -4.756 12.932 -0.413 1.00 0.00 C ATOM 339 O HIS A 24 -4.860 14.017 0.159 1.00 0.00 O ATOM 340 CB HIS A 24 -6.116 10.935 0.232 1.00 0.00 C ATOM 341 CG HIS A 24 -7.412 10.193 0.117 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.551 9.028 -0.609 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.632 10.455 0.642 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.801 8.607 -0.526 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.477 9.455 0.228 1.00 0.00 N ATOM 0 H HIS A 24 -5.236 10.877 -2.273 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.871 12.738 -0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.293 10.240 0.064 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.012 11.312 1.249 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.806 8.564 -1.128 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.892 11.294 1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.202 7.720 -0.995 1.00 0.00 H new ATOM 353 N GLY A 25 -3.585 12.414 -0.772 1.00 0.00 N ATOM 354 CA GLY A 25 -2.347 13.120 -0.500 1.00 0.00 C ATOM 355 C GLY A 25 -1.603 12.550 0.691 1.00 0.00 C ATOM 356 O GLY A 25 -0.700 13.188 1.233 1.00 0.00 O ATOM 0 H GLY A 25 -3.472 11.518 -1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.706 13.075 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.565 14.172 -0.318 1.00 0.00 H new ATOM 360 N LYS A 26 -1.983 11.345 1.102 1.00 0.00 N ATOM 361 CA LYS A 26 -1.347 10.687 2.237 1.00 0.00 C ATOM 362 C LYS A 26 -0.290 9.693 1.768 1.00 0.00 C ATOM 363 O LYS A 26 -0.518 8.921 0.836 1.00 0.00 O ATOM 364 CB LYS A 26 -2.396 9.968 3.090 1.00 0.00 C ATOM 365 CG LYS A 26 -3.447 10.897 3.671 1.00 0.00 C ATOM 366 CD LYS A 26 -2.822 11.963 4.556 1.00 0.00 C ATOM 367 CE LYS A 26 -3.823 12.509 5.563 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.298 13.709 6.271 1.00 0.00 N ATOM 0 H LYS A 26 -2.729 10.804 0.665 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.858 11.452 2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.889 9.210 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.894 9.446 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.000 11.373 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.166 10.317 4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.966 11.543 5.084 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.447 12.777 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.750 12.766 5.051 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.065 11.735 6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.009 14.051 6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.427 13.458 6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.091 14.457 5.579 1.00 0.00 H new ATOM 382 N THR A 27 0.868 9.716 2.420 1.00 0.00 N ATOM 383 CA THR A 27 1.961 8.817 2.069 1.00 0.00 C ATOM 384 C THR A 27 1.483 7.370 2.006 1.00 0.00 C ATOM 385 O THR A 27 1.420 6.683 3.025 1.00 0.00 O ATOM 386 CB THR A 27 3.119 8.919 3.080 1.00 0.00 C ATOM 387 OG1 THR A 27 3.815 10.158 2.903 1.00 0.00 O ATOM 388 CG2 THR A 27 4.088 7.759 2.912 1.00 0.00 C ATOM 0 H THR A 27 1.073 10.347 3.194 1.00 0.00 H new ATOM 0 HA THR A 27 2.319 9.123 1.086 1.00 0.00 H new ATOM 0 HB THR A 27 2.700 8.878 4.085 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.549 10.216 3.550 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.897 7.853 3.637 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.562 6.819 3.075 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.501 7.773 1.903 1.00 0.00 H new ATOM 396 N MET A 28 1.148 6.915 0.804 1.00 0.00 N ATOM 397 CA MET A 28 0.678 5.548 0.608 1.00 0.00 C ATOM 398 C MET A 28 1.567 4.556 1.351 1.00 0.00 C ATOM 399 O MET A 28 2.729 4.363 0.995 1.00 0.00 O ATOM 400 CB MET A 28 0.647 5.205 -0.882 1.00 0.00 C ATOM 401 CG MET A 28 -0.350 6.034 -1.676 1.00 0.00 C ATOM 402 SD MET A 28 -0.454 5.529 -3.404 1.00 0.00 S ATOM 403 CE MET A 28 0.998 6.332 -4.079 1.00 0.00 C ATOM 0 H MET A 28 1.193 7.472 -0.049 1.00 0.00 H new ATOM 0 HA MET A 28 -0.332 5.477 1.011 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.643 5.350 -1.301 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.403 4.149 -0.998 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.335 5.949 -1.217 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.065 7.085 -1.625 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.694 7.066 -4.825 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.542 6.832 -3.278 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.642 5.587 -4.545 1.00 0.00 H new ATOM 413 N GLU A 29 1.013 3.930 2.385 1.00 0.00 N ATOM 414 CA GLU A 29 1.757 2.959 3.178 1.00 0.00 C ATOM 415 C GLU A 29 1.126 1.573 3.074 1.00 0.00 C ATOM 416 O GLU A 29 1.299 0.732 3.957 1.00 0.00 O ATOM 417 CB GLU A 29 1.812 3.398 4.642 1.00 0.00 C ATOM 418 CG GLU A 29 2.123 4.874 4.824 1.00 0.00 C ATOM 419 CD GLU A 29 2.848 5.161 6.124 1.00 0.00 C ATOM 420 OE1 GLU A 29 2.314 4.805 7.195 1.00 0.00 O ATOM 421 OE2 GLU A 29 3.952 5.744 6.071 1.00 0.00 O ATOM 0 H GLU A 29 0.052 4.078 2.693 1.00 0.00 H new ATOM 0 HA GLU A 29 2.772 2.907 2.783 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.856 3.176 5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.569 2.809 5.161 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.732 5.219 3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.194 5.443 4.797 1.00 0.00 H new ATOM 428 N LEU A 30 0.393 1.343 1.990 1.00 0.00 N ATOM 429 CA LEU A 30 -0.265 0.060 1.769 1.00 0.00 C ATOM 430 C LEU A 30 -0.144 -0.370 0.311 1.00 0.00 C ATOM 431 O LEU A 30 0.331 0.389 -0.534 1.00 0.00 O ATOM 432 CB LEU A 30 -1.740 0.146 2.167 1.00 0.00 C ATOM 433 CG LEU A 30 -2.037 0.836 3.499 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.389 1.530 3.451 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.992 -0.169 4.641 1.00 0.00 C ATOM 0 H LEU A 30 0.239 2.028 1.250 1.00 0.00 H new ATOM 0 HA LEU A 30 0.230 -0.686 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.278 0.674 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.144 -0.865 2.207 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.270 1.591 3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.583 2.015 4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.386 2.278 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.169 0.795 3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.206 0.339 5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.737 -0.946 4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.001 -0.621 4.689 1.00 0.00 H new ATOM 447 N PHE A 31 -0.577 -1.593 0.023 1.00 0.00 N ATOM 448 CA PHE A 31 -0.518 -2.125 -1.334 1.00 0.00 C ATOM 449 C PHE A 31 -1.682 -3.076 -1.596 1.00 0.00 C ATOM 450 O PHE A 31 -1.860 -4.069 -0.889 1.00 0.00 O ATOM 451 CB PHE A 31 0.809 -2.850 -1.563 1.00 0.00 C ATOM 452 CG PHE A 31 0.914 -3.498 -2.914 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.360 -2.776 -4.010 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.566 -4.827 -3.089 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.455 -3.369 -5.254 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.660 -5.426 -4.331 1.00 0.00 C ATOM 457 CZ PHE A 31 1.107 -4.696 -5.415 1.00 0.00 C ATOM 0 H PHE A 31 -0.972 -2.234 0.711 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.591 -1.289 -2.029 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.627 -2.139 -1.446 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.935 -3.611 -0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.636 -1.739 -3.890 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.217 -5.402 -2.244 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.801 -2.795 -6.101 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.384 -6.463 -4.454 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.184 -5.162 -6.386 1.00 0.00 H new ATOM 467 N CYS A 32 -2.474 -2.765 -2.617 1.00 0.00 N ATOM 468 CA CYS A 32 -3.622 -3.590 -2.974 1.00 0.00 C ATOM 469 C CYS A 32 -3.172 -4.912 -3.588 1.00 0.00 C ATOM 470 O CYS A 32 -2.192 -4.960 -4.331 1.00 0.00 O ATOM 471 CB CYS A 32 -4.528 -2.842 -3.953 1.00 0.00 C ATOM 472 SG CYS A 32 -6.149 -3.632 -4.218 1.00 0.00 S ATOM 0 H CYS A 32 -2.342 -1.947 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.181 -3.805 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.686 -1.829 -3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.017 -2.756 -4.912 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.049 -3.027 -3.501 1.00 0.00 H new ATOM 477 N GLN A 33 -3.896 -5.981 -3.273 1.00 0.00 N ATOM 478 CA GLN A 33 -3.570 -7.304 -3.794 1.00 0.00 C ATOM 479 C GLN A 33 -4.399 -7.619 -5.034 1.00 0.00 C ATOM 480 O GLN A 33 -4.116 -8.575 -5.758 1.00 0.00 O ATOM 481 CB GLN A 33 -3.808 -8.370 -2.722 1.00 0.00 C ATOM 482 CG GLN A 33 -2.847 -8.277 -1.548 1.00 0.00 C ATOM 483 CD GLN A 33 -2.631 -9.613 -0.865 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.520 -10.464 -0.843 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.443 -9.804 -0.302 1.00 0.00 N ATOM 0 H GLN A 33 -4.711 -5.957 -2.660 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.516 -7.308 -4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.830 -8.280 -2.353 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.719 -9.357 -3.176 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.889 -7.892 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.233 -7.561 -0.823 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.735 -9.071 -0.344 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.239 -10.684 0.172 1.00 0.00 H new ATOM 494 N THR A 34 -5.426 -6.810 -5.276 1.00 0.00 N ATOM 495 CA THR A 34 -6.297 -7.004 -6.428 1.00 0.00 C ATOM 496 C THR A 34 -5.661 -6.450 -7.698 1.00 0.00 C ATOM 497 O THR A 34 -5.386 -7.192 -8.640 1.00 0.00 O ATOM 498 CB THR A 34 -7.666 -6.329 -6.217 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.367 -6.968 -5.144 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.503 -6.394 -7.486 1.00 0.00 C ATOM 0 H THR A 34 -5.675 -6.014 -4.689 1.00 0.00 H new ATOM 0 HA THR A 34 -6.442 -8.079 -6.537 1.00 0.00 H new ATOM 0 HB THR A 34 -7.495 -5.282 -5.967 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.332 -6.904 -5.300 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.465 -5.911 -7.313 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.980 -5.882 -8.293 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.665 -7.436 -7.762 1.00 0.00 H new ATOM 508 N ASP A 35 -5.428 -5.142 -7.715 1.00 0.00 N ATOM 509 CA ASP A 35 -4.822 -4.489 -8.869 1.00 0.00 C ATOM 510 C ASP A 35 -3.309 -4.389 -8.705 1.00 0.00 C ATOM 511 O ASP A 35 -2.615 -3.861 -9.573 1.00 0.00 O ATOM 512 CB ASP A 35 -5.419 -3.094 -9.064 1.00 0.00 C ATOM 513 CG ASP A 35 -5.820 -2.447 -7.753 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.920 -2.135 -6.946 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.035 -2.254 -7.534 1.00 0.00 O ATOM 0 H ASP A 35 -5.650 -4.514 -6.943 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.035 -5.094 -9.750 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.693 -2.459 -9.572 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.292 -3.163 -9.714 1.00 0.00 H new ATOM 520 N GLN A 36 -2.806 -4.900 -7.586 1.00 0.00 N ATOM 521 CA GLN A 36 -1.375 -4.867 -7.307 1.00 0.00 C ATOM 522 C GLN A 36 -0.826 -3.450 -7.443 1.00 0.00 C ATOM 523 O GLN A 36 0.171 -3.221 -8.128 1.00 0.00 O ATOM 524 CB GLN A 36 -0.628 -5.808 -8.254 1.00 0.00 C ATOM 525 CG GLN A 36 -0.843 -7.281 -7.943 1.00 0.00 C ATOM 526 CD GLN A 36 0.018 -7.767 -6.794 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.243 -7.655 -6.831 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.621 -8.309 -5.764 1.00 0.00 N ATOM 0 H GLN A 36 -3.368 -5.342 -6.858 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.223 -5.199 -6.280 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.949 -5.611 -9.277 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.438 -5.587 -8.206 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.893 -7.448 -7.701 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.623 -7.872 -8.832 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.638 -8.382 -5.776 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.095 -8.653 -4.961 1.00 0.00 H new ATOM 537 N THR A 37 -1.485 -2.501 -6.785 1.00 0.00 N ATOM 538 CA THR A 37 -1.065 -1.106 -6.833 1.00 0.00 C ATOM 539 C THR A 37 -0.883 -0.539 -5.430 1.00 0.00 C ATOM 540 O THR A 37 -1.237 -1.180 -4.439 1.00 0.00 O ATOM 541 CB THR A 37 -2.082 -0.239 -7.597 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.437 0.929 -8.118 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.232 0.172 -6.690 1.00 0.00 C ATOM 0 H THR A 37 -2.312 -2.673 -6.213 1.00 0.00 H new ATOM 0 HA THR A 37 -0.111 -1.081 -7.359 1.00 0.00 H new ATOM 0 HB THR A 37 -2.483 -0.829 -8.421 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.090 1.474 -8.604 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.938 0.784 -7.252 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.739 -0.719 -6.319 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.844 0.746 -5.848 1.00 0.00 H new ATOM 551 N CYS A 38 -0.329 0.666 -5.351 1.00 0.00 N ATOM 552 CA CYS A 38 -0.100 1.321 -4.068 1.00 0.00 C ATOM 553 C CYS A 38 -1.251 2.260 -3.724 1.00 0.00 C ATOM 554 O CYS A 38 -1.823 2.906 -4.603 1.00 0.00 O ATOM 555 CB CYS A 38 1.217 2.098 -4.096 1.00 0.00 C ATOM 556 SG CYS A 38 2.669 1.077 -4.442 1.00 0.00 S ATOM 0 H CYS A 38 -0.030 1.209 -6.161 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.042 0.550 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.148 2.881 -4.851 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.355 2.593 -3.135 1.00 0.00 H new ATOM 0 HG CYS A 38 3.733 1.824 -4.447 1.00 0.00 H new ATOM 562 N ILE A 39 -1.587 2.330 -2.440 1.00 0.00 N ATOM 563 CA ILE A 39 -2.670 3.190 -1.980 1.00 0.00 C ATOM 564 C ILE A 39 -2.448 3.630 -0.537 1.00 0.00 C ATOM 565 O ILE A 39 -1.494 3.204 0.114 1.00 0.00 O ATOM 566 CB ILE A 39 -4.034 2.482 -2.085 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.968 1.101 -1.432 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.460 2.366 -3.541 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.305 0.607 -0.925 1.00 0.00 C ATOM 0 H ILE A 39 -1.125 1.801 -1.700 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.674 4.067 -2.628 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.778 3.078 -1.556 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.576 0.385 -2.154 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.263 1.134 -0.601 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.426 1.864 -3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.543 3.362 -3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.717 1.789 -4.093 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.182 -0.378 -0.475 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.690 1.302 -0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.007 0.541 -1.756 1.00 0.00 H new ATOM 581 N CYS A 40 -3.337 4.484 -0.041 1.00 0.00 N ATOM 582 CA CYS A 40 -3.240 4.982 1.326 1.00 0.00 C ATOM 583 C CYS A 40 -4.295 4.332 2.217 1.00 0.00 C ATOM 584 O CYS A 40 -5.139 3.570 1.744 1.00 0.00 O ATOM 585 CB CYS A 40 -3.403 6.503 1.350 1.00 0.00 C ATOM 586 SG CYS A 40 -5.076 7.078 0.915 1.00 0.00 S ATOM 0 H CYS A 40 -4.133 4.846 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.254 4.723 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.152 6.869 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.687 6.946 0.658 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.520 6.394 -0.097 1.00 0.00 H new ATOM 591 N TYR A 41 -4.240 4.639 3.508 1.00 0.00 N ATOM 592 CA TYR A 41 -5.188 4.083 4.467 1.00 0.00 C ATOM 593 C TYR A 41 -6.610 4.543 4.156 1.00 0.00 C ATOM 594 O TYR A 41 -7.563 3.770 4.263 1.00 0.00 O ATOM 595 CB TYR A 41 -4.807 4.494 5.890 1.00 0.00 C ATOM 596 CG TYR A 41 -4.132 5.845 5.970 1.00 0.00 C ATOM 597 CD1 TYR A 41 -2.755 5.964 5.818 1.00 0.00 C ATOM 598 CD2 TYR A 41 -4.868 7.000 6.197 1.00 0.00 C ATOM 599 CE1 TYR A 41 -2.133 7.196 5.891 1.00 0.00 C ATOM 600 CE2 TYR A 41 -4.255 8.236 6.270 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.887 8.328 6.117 1.00 0.00 C ATOM 602 OH TYR A 41 -2.272 9.557 6.190 1.00 0.00 O ATOM 0 H TYR A 41 -3.549 5.270 3.915 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.151 2.997 4.388 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.705 4.509 6.508 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.143 3.740 6.311 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.162 5.079 5.640 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.939 6.931 6.319 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -1.062 7.272 5.772 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.843 9.125 6.446 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.326 9.464 5.952 1.00 0.00 H new ATOM 612 N LEU A 42 -6.744 5.807 3.768 1.00 0.00 N ATOM 613 CA LEU A 42 -8.048 6.372 3.440 1.00 0.00 C ATOM 614 C LEU A 42 -8.644 5.689 2.214 1.00 0.00 C ATOM 615 O LEU A 42 -9.850 5.760 1.975 1.00 0.00 O ATOM 616 CB LEU A 42 -7.926 7.876 3.191 1.00 0.00 C ATOM 617 CG LEU A 42 -7.426 8.713 4.369 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.162 10.146 3.932 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.429 8.678 5.512 1.00 0.00 C ATOM 0 H LEU A 42 -5.966 6.459 3.673 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.713 6.203 4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.252 8.031 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.903 8.255 2.891 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.488 8.284 4.722 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.807 10.727 4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.406 10.154 3.147 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.084 10.586 3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.056 9.279 6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.383 9.081 5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.567 7.649 5.843 1.00 0.00 H new ATOM 631 N CYS A 43 -7.792 5.025 1.440 1.00 0.00 N ATOM 632 CA CYS A 43 -8.234 4.326 0.239 1.00 0.00 C ATOM 633 C CYS A 43 -8.782 2.944 0.583 1.00 0.00 C ATOM 634 O CYS A 43 -9.881 2.580 0.168 1.00 0.00 O ATOM 635 CB CYS A 43 -7.078 4.196 -0.755 1.00 0.00 C ATOM 636 SG CYS A 43 -6.904 5.615 -1.884 1.00 0.00 S ATOM 0 H CYS A 43 -6.791 4.956 1.623 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.033 4.910 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.148 4.071 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.221 3.291 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.899 5.412 -2.684 1.00 0.00 H new ATOM 641 N MET A 44 -8.006 2.180 1.346 1.00 0.00 N ATOM 642 CA MET A 44 -8.414 0.839 1.748 1.00 0.00 C ATOM 643 C MET A 44 -9.758 0.872 2.468 1.00 0.00 C ATOM 644 O MET A 44 -10.407 -0.160 2.640 1.00 0.00 O ATOM 645 CB MET A 44 -7.353 0.210 2.652 1.00 0.00 C ATOM 646 CG MET A 44 -7.294 0.827 4.040 1.00 0.00 C ATOM 647 SD MET A 44 -6.810 -0.359 5.308 1.00 0.00 S ATOM 648 CE MET A 44 -5.433 -1.173 4.503 1.00 0.00 C ATOM 0 H MET A 44 -7.092 2.467 1.698 1.00 0.00 H new ATOM 0 HA MET A 44 -8.520 0.233 0.848 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.554 -0.857 2.746 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.377 0.310 2.177 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.587 1.656 4.035 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.270 1.242 4.290 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.689 -2.214 4.308 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.214 -0.671 3.561 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.557 -1.130 5.150 1.00 0.00 H new ATOM 658 N PHE A 45 -10.171 2.064 2.886 1.00 0.00 N ATOM 659 CA PHE A 45 -11.438 2.231 3.589 1.00 0.00 C ATOM 660 C PHE A 45 -12.544 2.647 2.624 1.00 0.00 C ATOM 661 O PHE A 45 -13.727 2.448 2.898 1.00 0.00 O ATOM 662 CB PHE A 45 -11.296 3.274 4.700 1.00 0.00 C ATOM 663 CG PHE A 45 -10.120 3.031 5.603 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.788 1.746 5.999 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.348 4.088 6.056 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.707 1.519 6.830 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.266 3.867 6.887 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.946 2.581 7.275 1.00 0.00 C ATOM 0 H PHE A 45 -9.647 2.928 2.750 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.708 1.273 4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.200 4.262 4.250 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.207 3.283 5.298 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.381 0.912 5.654 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.594 5.096 5.757 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.458 0.512 7.131 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.671 4.700 7.233 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.102 2.406 7.926 1.00 0.00 H new ATOM 678 N GLN A 46 -12.150 3.226 1.495 1.00 0.00 N ATOM 679 CA GLN A 46 -13.108 3.672 0.490 1.00 0.00 C ATOM 680 C GLN A 46 -12.736 3.139 -0.890 1.00 0.00 C ATOM 681 O GLN A 46 -13.366 2.211 -1.397 1.00 0.00 O ATOM 682 CB GLN A 46 -13.174 5.200 0.459 1.00 0.00 C ATOM 683 CG GLN A 46 -14.213 5.783 1.402 1.00 0.00 C ATOM 684 CD GLN A 46 -14.310 7.293 1.303 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.755 7.832 0.290 1.00 0.00 O ATOM 686 NE2 GLN A 46 -13.892 7.984 2.357 1.00 0.00 N ATOM 0 H GLN A 46 -11.174 3.397 1.253 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.088 3.279 0.760 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.195 5.603 0.717 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.395 5.525 -0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.186 5.345 1.180 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.965 5.505 2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -13.530 7.496 3.176 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -13.933 9.003 2.347 1.00 0.00 H new ATOM 695 N GLU A 47 -11.711 3.733 -1.492 1.00 0.00 N ATOM 696 CA GLU A 47 -11.257 3.318 -2.814 1.00 0.00 C ATOM 697 C GLU A 47 -11.194 1.797 -2.915 1.00 0.00 C ATOM 698 O GLU A 47 -11.864 1.190 -3.752 1.00 0.00 O ATOM 699 CB GLU A 47 -9.883 3.918 -3.118 1.00 0.00 C ATOM 700 CG GLU A 47 -9.940 5.360 -3.594 1.00 0.00 C ATOM 701 CD GLU A 47 -8.734 5.746 -4.429 1.00 0.00 C ATOM 702 OE1 GLU A 47 -8.174 4.860 -5.108 1.00 0.00 O ATOM 703 OE2 GLU A 47 -8.350 6.934 -4.402 1.00 0.00 O ATOM 0 H GLU A 47 -11.179 4.503 -1.086 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.975 3.684 -3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.266 3.865 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.392 3.312 -3.879 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.846 5.510 -4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.006 6.022 -2.730 1.00 0.00 H new ATOM 710 N HIS A 48 -10.383 1.186 -2.057 1.00 0.00 N ATOM 711 CA HIS A 48 -10.232 -0.265 -2.049 1.00 0.00 C ATOM 712 C HIS A 48 -10.710 -0.854 -0.725 1.00 0.00 C ATOM 713 O HIS A 48 -9.906 -1.282 0.103 1.00 0.00 O ATOM 714 CB HIS A 48 -8.771 -0.648 -2.292 1.00 0.00 C ATOM 715 CG HIS A 48 -8.135 0.105 -3.420 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.880 1.426 -3.570 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.680 -0.505 -4.570 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.281 1.588 -4.795 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.171 0.408 -5.378 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.821 1.673 -1.359 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.846 -0.674 -2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.201 -0.471 -1.380 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.714 -1.716 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.732 -1.564 -4.778 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.953 2.528 -5.214 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.763 0.232 -6.296 1.00 0.00 H new ATOM 727 N LYS A 49 -12.025 -0.871 -0.532 1.00 0.00 N ATOM 728 CA LYS A 49 -12.612 -1.407 0.690 1.00 0.00 C ATOM 729 C LYS A 49 -12.936 -2.889 0.534 1.00 0.00 C ATOM 730 O LYS A 49 -12.852 -3.657 1.491 1.00 0.00 O ATOM 731 CB LYS A 49 -13.881 -0.632 1.054 1.00 0.00 C ATOM 732 CG LYS A 49 -14.553 -1.126 2.323 1.00 0.00 C ATOM 733 CD LYS A 49 -13.777 -0.712 3.562 1.00 0.00 C ATOM 734 CE LYS A 49 -14.429 -1.242 4.830 1.00 0.00 C ATOM 735 NZ LYS A 49 -13.443 -1.400 5.936 1.00 0.00 N ATOM 0 H LYS A 49 -12.704 -0.519 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.883 -1.295 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.631 0.422 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.588 -0.701 0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.566 -0.729 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.638 -2.212 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.755 -1.084 3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -13.718 0.375 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.220 -0.561 5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.899 -2.203 4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.926 -1.763 6.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -12.701 -2.069 5.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -13.013 -0.478 6.152 1.00 0.00 H new ATOM 749 N ASN A 50 -13.306 -3.284 -0.680 1.00 0.00 N ATOM 750 CA ASN A 50 -13.642 -4.675 -0.962 1.00 0.00 C ATOM 751 C ASN A 50 -12.385 -5.490 -1.250 1.00 0.00 C ATOM 752 O ASN A 50 -12.182 -6.561 -0.676 1.00 0.00 O ATOM 753 CB ASN A 50 -14.601 -4.759 -2.152 1.00 0.00 C ATOM 754 CG ASN A 50 -15.742 -3.765 -2.045 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.100 -3.107 -3.022 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.320 -3.653 -0.855 1.00 0.00 N ATOM 0 H ASN A 50 -13.381 -2.661 -1.484 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.130 -5.091 -0.080 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.049 -4.577 -3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.007 -5.768 -2.218 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.094 -3.001 -0.723 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.990 -4.219 -0.073 1.00 0.00 H new ATOM 763 N HIS A 51 -11.544 -4.977 -2.141 1.00 0.00 N ATOM 764 CA HIS A 51 -10.306 -5.656 -2.504 1.00 0.00 C ATOM 765 C HIS A 51 -9.536 -6.085 -1.258 1.00 0.00 C ATOM 766 O HIS A 51 -9.940 -5.787 -0.134 1.00 0.00 O ATOM 767 CB HIS A 51 -9.433 -4.745 -3.369 1.00 0.00 C ATOM 768 CG HIS A 51 -10.090 -4.326 -4.648 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.630 -3.282 -5.423 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.176 -4.818 -5.288 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.406 -3.149 -6.483 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.352 -4.069 -6.426 1.00 0.00 N ATOM 0 H HIS A 51 -11.697 -4.093 -2.625 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.564 -6.548 -3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.171 -3.855 -2.796 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.501 -5.261 -3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.790 -5.645 -4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.287 -2.413 -7.264 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.093 -4.202 -7.115 1.00 0.00 H new ATOM 780 N SER A 52 -8.425 -6.785 -1.467 1.00 0.00 N ATOM 781 CA SER A 52 -7.601 -7.258 -0.360 1.00 0.00 C ATOM 782 C SER A 52 -6.331 -6.423 -0.233 1.00 0.00 C ATOM 783 O SER A 52 -5.316 -6.713 -0.866 1.00 0.00 O ATOM 784 CB SER A 52 -7.239 -8.731 -0.561 1.00 0.00 C ATOM 785 OG SER A 52 -8.223 -9.580 0.003 1.00 0.00 O ATOM 0 H SER A 52 -8.075 -7.037 -2.391 1.00 0.00 H new ATOM 0 HA SER A 52 -8.176 -7.154 0.560 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.139 -8.942 -1.626 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.271 -8.937 -0.103 1.00 0.00 H new ATOM 0 HG SER A 52 -7.969 -10.516 -0.140 1.00 0.00 H new ATOM 791 N THR A 53 -6.396 -5.382 0.591 1.00 0.00 N ATOM 792 CA THR A 53 -5.253 -4.502 0.802 1.00 0.00 C ATOM 793 C THR A 53 -4.376 -5.005 1.943 1.00 0.00 C ATOM 794 O THR A 53 -4.872 -5.558 2.925 1.00 0.00 O ATOM 795 CB THR A 53 -5.702 -3.061 1.111 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.731 -3.072 2.107 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.213 -2.373 -0.145 1.00 0.00 C ATOM 0 H THR A 53 -7.228 -5.128 1.123 1.00 0.00 H new ATOM 0 HA THR A 53 -4.677 -4.504 -0.124 1.00 0.00 H new ATOM 0 HB THR A 53 -4.841 -2.507 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.583 -2.812 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.524 -1.357 0.098 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.419 -2.341 -0.891 1.00 0.00 H new ATOM 0 HG23 THR A 53 -7.063 -2.927 -0.543 1.00 0.00 H new ATOM 805 N VAL A 54 -3.068 -4.808 1.809 1.00 0.00 N ATOM 806 CA VAL A 54 -2.121 -5.240 2.830 1.00 0.00 C ATOM 807 C VAL A 54 -0.977 -4.242 2.976 1.00 0.00 C ATOM 808 O VAL A 54 -0.467 -3.716 1.987 1.00 0.00 O ATOM 809 CB VAL A 54 -1.539 -6.628 2.505 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.644 -7.671 2.449 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.766 -6.587 1.195 1.00 0.00 C ATOM 0 H VAL A 54 -2.640 -4.352 1.003 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.672 -5.297 3.769 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.848 -6.909 3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.213 -8.645 2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.150 -7.717 3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.362 -7.399 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.361 -7.576 0.980 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.433 -6.285 0.388 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.051 -5.871 1.277 1.00 0.00 H new ATOM 821 N THR A 55 -0.578 -3.986 4.218 1.00 0.00 N ATOM 822 CA THR A 55 0.506 -3.051 4.495 1.00 0.00 C ATOM 823 C THR A 55 1.713 -3.330 3.607 1.00 0.00 C ATOM 824 O THR A 55 2.121 -4.479 3.439 1.00 0.00 O ATOM 825 CB THR A 55 0.942 -3.118 5.971 1.00 0.00 C ATOM 826 OG1 THR A 55 0.904 -4.473 6.432 1.00 0.00 O ATOM 827 CG2 THR A 55 0.040 -2.255 6.841 1.00 0.00 C ATOM 0 H THR A 55 -0.989 -4.413 5.048 1.00 0.00 H new ATOM 0 HA THR A 55 0.125 -2.052 4.281 1.00 0.00 H new ATOM 0 HB THR A 55 1.961 -2.739 6.044 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.184 -4.507 7.370 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.367 -2.318 7.879 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.094 -1.219 6.506 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.988 -2.609 6.762 1.00 0.00 H new ATOM 835 N VAL A 56 2.282 -2.271 3.040 1.00 0.00 N ATOM 836 CA VAL A 56 3.444 -2.402 2.170 1.00 0.00 C ATOM 837 C VAL A 56 4.484 -3.336 2.779 1.00 0.00 C ATOM 838 O VAL A 56 4.907 -4.304 2.149 1.00 0.00 O ATOM 839 CB VAL A 56 4.097 -1.034 1.896 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.313 -1.193 0.996 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.088 -0.077 1.278 1.00 0.00 C ATOM 0 H VAL A 56 1.957 -1.313 3.168 1.00 0.00 H new ATOM 0 HA VAL A 56 3.089 -2.822 1.229 1.00 0.00 H new ATOM 0 HB VAL A 56 4.430 -0.613 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.761 -0.216 0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.042 -1.842 1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.008 -1.635 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.566 0.885 1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.723 -0.490 0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.251 0.061 1.962 1.00 0.00 H new ATOM 851 N GLU A 57 4.892 -3.037 4.009 1.00 0.00 N ATOM 852 CA GLU A 57 5.883 -3.851 4.703 1.00 0.00 C ATOM 853 C GLU A 57 5.528 -5.333 4.615 1.00 0.00 C ATOM 854 O GLU A 57 6.402 -6.196 4.687 1.00 0.00 O ATOM 855 CB GLU A 57 5.988 -3.426 6.169 1.00 0.00 C ATOM 856 CG GLU A 57 4.660 -3.454 6.907 1.00 0.00 C ATOM 857 CD GLU A 57 4.799 -3.086 8.372 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.634 -3.708 9.062 1.00 0.00 O ATOM 859 OE2 GLU A 57 4.073 -2.178 8.827 1.00 0.00 O ATOM 0 H GLU A 57 4.552 -2.238 4.544 1.00 0.00 H new ATOM 0 HA GLU A 57 6.847 -3.697 4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.692 -4.083 6.680 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.400 -2.418 6.218 1.00 0.00 H new ATOM 0 HG2 GLU A 57 3.967 -2.763 6.427 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.224 -4.450 6.826 1.00 0.00 H new ATOM 866 N GLU A 58 4.239 -5.619 4.460 1.00 0.00 N ATOM 867 CA GLU A 58 3.769 -6.996 4.364 1.00 0.00 C ATOM 868 C GLU A 58 4.123 -7.598 3.007 1.00 0.00 C ATOM 869 O GLU A 58 4.603 -8.728 2.925 1.00 0.00 O ATOM 870 CB GLU A 58 2.256 -7.057 4.582 1.00 0.00 C ATOM 871 CG GLU A 58 1.783 -8.361 5.204 1.00 0.00 C ATOM 872 CD GLU A 58 2.051 -8.426 6.695 1.00 0.00 C ATOM 873 OE1 GLU A 58 1.213 -7.918 7.471 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.097 -8.984 7.087 1.00 0.00 O ATOM 0 H GLU A 58 3.502 -4.916 4.398 1.00 0.00 H new ATOM 0 HA GLU A 58 4.265 -7.578 5.141 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.956 -6.228 5.223 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.753 -6.917 3.625 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.714 -8.478 5.025 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.282 -9.196 4.712 1.00 0.00 H new