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 -146:sc= -5.9! (180deg=-6.98!) USER MOD Set 1.2: A 53 THR OG1 : rot 36:sc= -0.514 USER MOD Set 2.1: A 32 CYS SG : rot 106:sc= -0.38 USER MOD Set 2.2: A 34 THR OG1 : rot -170:sc= -0.0425 USER MOD Set 2.3: A 48 HIS :FLIP no HD1:sc= -3.75! C(o=-5.1!,f=-4.5!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.326 K(o=-4.5,f=-5.1) USER MOD Set 3.1: A 21 CYS SG : rot 144:sc= 1 USER MOD Set 3.2: A 24 HIS : no HE2:sc= -0.319 X(o=1.3,f=1.4) USER MOD Set 3.3: A 40 CYS SG : rot -41:sc= 0.469 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= 0.14 USER MOD Set 4.1: A 20 LYS NZ :NH3+ -178:sc= 0.679 (180deg=0) USER MOD Set 4.2: A 27 THR OG1 : rot 80:sc= 0.595 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -113:sc= -0.0192 (180deg=-2.61!) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.558 F(o=-2.1!,f=-0.56) USER MOD Single : A 36 GLN : amide:sc= -0.693 K(o=-0.69,f=-1.4!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.9 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 :FLIP amide:sc= -1.26! C(o=-3.4!,f=-1.3!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.873 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.775 9.832 -2.144 1.00 0.00 N ATOM 275 CA LYS A 20 1.484 10.079 -1.514 1.00 0.00 C ATOM 276 C LYS A 20 0.341 9.776 -2.477 1.00 0.00 C ATOM 277 O LYS A 20 0.537 9.723 -3.692 1.00 0.00 O ATOM 278 CB LYS A 20 1.395 11.532 -1.040 1.00 0.00 C ATOM 279 CG LYS A 20 1.939 11.749 0.361 1.00 0.00 C ATOM 280 CD LYS A 20 2.514 13.146 0.526 1.00 0.00 C ATOM 281 CE LYS A 20 2.432 13.616 1.970 1.00 0.00 C ATOM 282 NZ LYS A 20 3.650 13.248 2.743 1.00 0.00 N ATOM 0 HA LYS A 20 1.395 9.416 -0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.944 12.167 -1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.353 11.852 -1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.143 11.594 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.712 11.009 0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.554 13.154 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.973 13.841 -0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.300 14.698 1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.554 13.178 2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.541 13.556 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.781 12.217 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.480 13.714 2.325 1.00 0.00 H new ATOM 296 N CYS A 21 -0.853 9.580 -1.928 1.00 0.00 N ATOM 297 CA CYS A 21 -2.028 9.283 -2.738 1.00 0.00 C ATOM 298 C CYS A 21 -2.463 10.510 -3.535 1.00 0.00 C ATOM 299 O CYS A 21 -2.704 11.585 -2.986 1.00 0.00 O ATOM 300 CB CYS A 21 -3.178 8.805 -1.850 1.00 0.00 C ATOM 301 SG CYS A 21 -4.671 8.309 -2.769 1.00 0.00 S ATOM 0 H CYS A 21 -1.032 9.622 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.765 8.490 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.835 7.960 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.441 9.602 -1.154 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.230 7.297 -2.175 1.00 0.00 H new ATOM 306 N PRO A 22 -2.566 10.347 -4.863 1.00 0.00 N ATOM 307 CA PRO A 22 -2.972 11.429 -5.764 1.00 0.00 C ATOM 308 C PRO A 22 -4.442 11.801 -5.597 1.00 0.00 C ATOM 309 O PRO A 22 -4.875 12.869 -6.031 1.00 0.00 O ATOM 310 CB PRO A 22 -2.724 10.843 -7.157 1.00 0.00 C ATOM 311 CG PRO A 22 -2.816 9.368 -6.969 1.00 0.00 C ATOM 312 CD PRO A 22 -2.294 9.093 -5.586 1.00 0.00 C ATOM 0 HA PRO A 22 -2.421 12.349 -5.570 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.465 11.198 -7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.746 11.133 -7.540 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.845 9.025 -7.073 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.227 8.841 -7.720 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.802 8.246 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.230 8.859 -5.597 1.00 0.00 H new ATOM 320 N VAL A 23 -5.204 10.914 -4.967 1.00 0.00 N ATOM 321 CA VAL A 23 -6.625 11.150 -4.741 1.00 0.00 C ATOM 322 C VAL A 23 -6.865 11.811 -3.388 1.00 0.00 C ATOM 323 O VAL A 23 -7.718 12.689 -3.256 1.00 0.00 O ATOM 324 CB VAL A 23 -7.430 9.838 -4.809 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.912 10.110 -4.603 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.187 9.133 -6.135 1.00 0.00 C ATOM 0 H VAL A 23 -4.861 10.025 -4.604 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.964 11.817 -5.533 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.091 9.181 -4.008 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.465 9.172 -4.654 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.065 10.569 -3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.270 10.785 -5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.763 8.208 -6.166 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.497 9.782 -6.954 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.126 8.903 -6.236 1.00 0.00 H new ATOM 336 N HIS A 24 -6.105 11.384 -2.384 1.00 0.00 N ATOM 337 CA HIS A 24 -6.233 11.936 -1.040 1.00 0.00 C ATOM 338 C HIS A 24 -5.056 12.850 -0.713 1.00 0.00 C ATOM 339 O HIS A 24 -5.240 13.970 -0.239 1.00 0.00 O ATOM 340 CB HIS A 24 -6.320 10.809 -0.010 1.00 0.00 C ATOM 341 CG HIS A 24 -7.601 10.035 -0.076 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.737 8.867 -0.796 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.806 10.267 0.494 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.972 8.414 -0.667 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.641 9.245 0.112 1.00 0.00 N ATOM 0 H HIS A 24 -5.395 10.658 -2.476 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.149 12.526 -1.002 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.484 10.126 -0.160 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.211 11.232 0.989 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.000 8.422 -1.343 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.064 11.100 1.131 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.367 7.517 -1.121 1.00 0.00 H new ATOM 353 N GLY A 25 -3.846 12.363 -0.970 1.00 0.00 N ATOM 354 CA GLY A 25 -2.657 13.149 -0.696 1.00 0.00 C ATOM 355 C GLY A 25 -1.926 12.680 0.546 1.00 0.00 C ATOM 356 O GLY A 25 -1.113 13.413 1.111 1.00 0.00 O ATOM 0 H GLY A 25 -3.668 11.439 -1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.984 13.095 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.937 14.196 -0.576 1.00 0.00 H new ATOM 360 N LYS A 26 -2.215 11.456 0.974 1.00 0.00 N ATOM 361 CA LYS A 26 -1.580 10.889 2.158 1.00 0.00 C ATOM 362 C LYS A 26 -0.529 9.854 1.769 1.00 0.00 C ATOM 363 O LYS A 26 -0.754 9.027 0.884 1.00 0.00 O ATOM 364 CB LYS A 26 -2.630 10.248 3.068 1.00 0.00 C ATOM 365 CG LYS A 26 -3.888 11.085 3.228 1.00 0.00 C ATOM 366 CD LYS A 26 -3.631 12.321 4.073 1.00 0.00 C ATOM 367 CE LYS A 26 -3.889 12.052 5.548 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.023 12.888 6.424 1.00 0.00 N ATOM 0 H LYS A 26 -2.885 10.837 0.518 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.086 11.698 2.697 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.901 9.272 2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.191 10.076 4.051 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.254 11.384 2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.670 10.483 3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.600 12.648 3.937 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.271 13.135 3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.936 12.251 5.776 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.712 10.998 5.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.229 12.675 7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.024 12.680 6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.210 13.894 6.239 1.00 0.00 H new ATOM 382 N THR A 27 0.620 9.904 2.436 1.00 0.00 N ATOM 383 CA THR A 27 1.705 8.970 2.160 1.00 0.00 C ATOM 384 C THR A 27 1.196 7.534 2.111 1.00 0.00 C ATOM 385 O THR A 27 0.954 6.916 3.147 1.00 0.00 O ATOM 386 CB THR A 27 2.817 9.073 3.220 1.00 0.00 C ATOM 387 OG1 THR A 27 3.394 10.383 3.201 1.00 0.00 O ATOM 388 CG2 THR A 27 3.899 8.033 2.972 1.00 0.00 C ATOM 0 H THR A 27 0.823 10.581 3.171 1.00 0.00 H new ATOM 0 HA THR A 27 2.115 9.240 1.187 1.00 0.00 H new ATOM 0 HB THR A 27 2.373 8.887 4.198 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.814 11.003 3.691 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.674 8.125 3.733 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.462 7.035 3.018 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.338 8.192 1.987 1.00 0.00 H new ATOM 396 N MET A 28 1.035 7.009 0.901 1.00 0.00 N ATOM 397 CA MET A 28 0.556 5.644 0.718 1.00 0.00 C ATOM 398 C MET A 28 1.446 4.652 1.459 1.00 0.00 C ATOM 399 O MET A 28 2.601 4.444 1.089 1.00 0.00 O ATOM 400 CB MET A 28 0.509 5.292 -0.770 1.00 0.00 C ATOM 401 CG MET A 28 -0.440 6.168 -1.572 1.00 0.00 C ATOM 402 SD MET A 28 -0.527 5.689 -3.308 1.00 0.00 S ATOM 403 CE MET A 28 0.874 6.583 -3.977 1.00 0.00 C ATOM 0 H MET A 28 1.229 7.508 0.033 1.00 0.00 H new ATOM 0 HA MET A 28 -0.451 5.581 1.131 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.512 5.380 -1.188 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.208 4.250 -0.879 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.437 6.114 -1.134 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.117 7.207 -1.501 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.520 7.360 -4.654 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.436 7.040 -3.163 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.519 5.894 -4.521 1.00 0.00 H new ATOM 413 N GLU A 29 0.901 4.043 2.508 1.00 0.00 N ATOM 414 CA GLU A 29 1.648 3.073 3.301 1.00 0.00 C ATOM 415 C GLU A 29 1.044 1.678 3.164 1.00 0.00 C ATOM 416 O GLU A 29 1.160 0.848 4.067 1.00 0.00 O ATOM 417 CB GLU A 29 1.666 3.491 4.773 1.00 0.00 C ATOM 418 CG GLU A 29 1.867 4.983 4.980 1.00 0.00 C ATOM 419 CD GLU A 29 2.537 5.303 6.302 1.00 0.00 C ATOM 420 OE1 GLU A 29 3.783 5.238 6.366 1.00 0.00 O ATOM 421 OE2 GLU A 29 1.816 5.617 7.272 1.00 0.00 O ATOM 0 H GLU A 29 -0.054 4.204 2.828 1.00 0.00 H new ATOM 0 HA GLU A 29 2.671 3.045 2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.727 3.191 5.238 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.462 2.951 5.286 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.471 5.381 4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.901 5.486 4.935 1.00 0.00 H new ATOM 428 N LEU A 30 0.401 1.428 2.029 1.00 0.00 N ATOM 429 CA LEU A 30 -0.222 0.133 1.773 1.00 0.00 C ATOM 430 C LEU A 30 -0.081 -0.257 0.305 1.00 0.00 C ATOM 431 O LEU A 30 0.279 0.567 -0.536 1.00 0.00 O ATOM 432 CB LEU A 30 -1.701 0.170 2.163 1.00 0.00 C ATOM 433 CG LEU A 30 -2.026 0.845 3.496 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.389 1.518 3.435 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.980 -0.168 4.631 1.00 0.00 C ATOM 0 H LEU A 30 0.297 2.103 1.272 1.00 0.00 H new ATOM 0 HA LEU A 30 0.288 -0.615 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.251 0.683 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.073 -0.854 2.197 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.274 1.610 3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.603 1.993 4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.388 2.272 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.154 0.772 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.214 0.329 5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.710 -0.956 4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.983 -0.604 4.689 1.00 0.00 H new ATOM 447 N PHE A 31 -0.369 -1.519 0.004 1.00 0.00 N ATOM 448 CA PHE A 31 -0.275 -2.020 -1.362 1.00 0.00 C ATOM 449 C PHE A 31 -1.421 -2.979 -1.670 1.00 0.00 C ATOM 450 O PHE A 31 -1.524 -4.052 -1.075 1.00 0.00 O ATOM 451 CB PHE A 31 1.066 -2.723 -1.580 1.00 0.00 C ATOM 452 CG PHE A 31 1.216 -3.315 -2.952 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.561 -2.518 -4.032 1.00 0.00 C ATOM 454 CD2 PHE A 31 1.013 -4.670 -3.162 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.700 -3.061 -5.295 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.150 -5.218 -4.423 1.00 0.00 C ATOM 457 CZ PHE A 31 1.495 -4.413 -5.491 1.00 0.00 C ATOM 0 H PHE A 31 -0.669 -2.213 0.688 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.345 -1.169 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.873 -2.010 -1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.178 -3.513 -0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.723 -1.460 -3.885 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.745 -5.305 -2.330 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.969 -2.429 -6.128 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.987 -6.275 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.604 -4.840 -6.477 1.00 0.00 H new ATOM 467 N CYS A 32 -2.281 -2.585 -2.603 1.00 0.00 N ATOM 468 CA CYS A 32 -3.421 -3.408 -2.990 1.00 0.00 C ATOM 469 C CYS A 32 -2.957 -4.711 -3.635 1.00 0.00 C ATOM 470 O CYS A 32 -2.008 -4.723 -4.419 1.00 0.00 O ATOM 471 CB CYS A 32 -4.325 -2.641 -3.957 1.00 0.00 C ATOM 472 SG CYS A 32 -5.964 -3.397 -4.200 1.00 0.00 S ATOM 0 H CYS A 32 -2.210 -1.700 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.986 -3.650 -2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.457 -1.625 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.825 -2.565 -4.923 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.862 -2.698 -3.571 1.00 0.00 H new ATOM 477 N GLN A 33 -3.633 -5.804 -3.299 1.00 0.00 N ATOM 478 CA GLN A 33 -3.290 -7.112 -3.845 1.00 0.00 C ATOM 479 C GLN A 33 -4.159 -7.442 -5.054 1.00 0.00 C ATOM 480 O GLN A 33 -3.871 -8.377 -5.803 1.00 0.00 O ATOM 481 CB GLN A 33 -3.452 -8.193 -2.775 1.00 0.00 C ATOM 482 CG GLN A 33 -2.519 -8.019 -1.588 1.00 0.00 C ATOM 483 CD GLN A 33 -2.235 -9.325 -0.872 1.00 0.00 C ATOM 484 OE1 GLN A 33 -1.081 -9.404 -0.220 1.00 0.00 O flip ATOM 485 NE2 GLN A 33 -3.044 -10.253 -0.906 1.00 0.00 N flip ATOM 0 H GLN A 33 -4.421 -5.810 -2.652 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.249 -7.082 -4.166 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.483 -8.189 -2.420 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.274 -9.169 -3.227 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.579 -7.585 -1.930 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.960 -7.312 -0.885 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.919 -10.148 -1.420 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.839 -11.126 -0.420 1.00 0.00 H new ATOM 494 N THR A 34 -5.225 -6.670 -5.240 1.00 0.00 N ATOM 495 CA THR A 34 -6.137 -6.881 -6.357 1.00 0.00 C ATOM 496 C THR A 34 -5.554 -6.332 -7.654 1.00 0.00 C ATOM 497 O THR A 34 -5.475 -7.039 -8.658 1.00 0.00 O ATOM 498 CB THR A 34 -7.503 -6.217 -6.100 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.187 -6.898 -5.041 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.359 -6.235 -7.357 1.00 0.00 C ATOM 0 H THR A 34 -5.478 -5.892 -4.631 1.00 0.00 H new ATOM 0 HA THR A 34 -6.277 -7.958 -6.452 1.00 0.00 H new ATOM 0 HB THR A 34 -7.330 -5.180 -5.813 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.111 -6.576 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.318 -5.761 -7.151 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.849 -5.691 -8.152 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.524 -7.266 -7.670 1.00 0.00 H new ATOM 508 N ASP A 35 -5.146 -5.068 -7.625 1.00 0.00 N ATOM 509 CA ASP A 35 -4.568 -4.424 -8.799 1.00 0.00 C ATOM 510 C ASP A 35 -3.066 -4.227 -8.626 1.00 0.00 C ATOM 511 O ASP A 35 -2.425 -3.543 -9.423 1.00 0.00 O ATOM 512 CB ASP A 35 -5.246 -3.077 -9.054 1.00 0.00 C ATOM 513 CG ASP A 35 -5.744 -2.429 -7.777 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.925 -2.224 -6.857 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.954 -2.127 -7.697 1.00 0.00 O ATOM 0 H ASP A 35 -5.205 -4.469 -6.801 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.734 -5.074 -9.658 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.542 -2.407 -9.548 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.084 -3.219 -9.737 1.00 0.00 H new ATOM 520 N GLN A 36 -2.511 -4.830 -7.580 1.00 0.00 N ATOM 521 CA GLN A 36 -1.084 -4.719 -7.302 1.00 0.00 C ATOM 522 C GLN A 36 -0.615 -3.274 -7.433 1.00 0.00 C ATOM 523 O GLN A 36 0.372 -2.989 -8.112 1.00 0.00 O ATOM 524 CB GLN A 36 -0.287 -5.615 -8.252 1.00 0.00 C ATOM 525 CG GLN A 36 -0.132 -7.043 -7.755 1.00 0.00 C ATOM 526 CD GLN A 36 -1.308 -7.923 -8.132 1.00 0.00 C ATOM 527 OE1 GLN A 36 -1.905 -7.758 -9.197 1.00 0.00 O ATOM 528 NE2 GLN A 36 -1.646 -8.865 -7.260 1.00 0.00 N ATOM 0 H GLN A 36 -3.028 -5.401 -6.911 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.912 -5.046 -6.276 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.780 -5.629 -9.224 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.702 -5.182 -8.402 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.783 -7.470 -8.166 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.021 -7.036 -6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.123 -8.966 -6.390 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.428 -9.488 -7.460 1.00 0.00 H new ATOM 537 N THR A 37 -1.329 -2.363 -6.779 1.00 0.00 N ATOM 538 CA THR A 37 -0.987 -0.947 -6.823 1.00 0.00 C ATOM 539 C THR A 37 -0.854 -0.369 -5.419 1.00 0.00 C ATOM 540 O THR A 37 -1.324 -0.961 -4.447 1.00 0.00 O ATOM 541 CB THR A 37 -2.043 -0.138 -7.600 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.457 1.060 -8.120 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.222 0.213 -6.706 1.00 0.00 C ATOM 0 H THR A 37 -2.148 -2.581 -6.212 1.00 0.00 H new ATOM 0 HA THR A 37 -0.029 -0.870 -7.337 1.00 0.00 H new ATOM 0 HB THR A 37 -2.405 -0.752 -8.425 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.134 1.568 -8.614 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.954 0.784 -7.277 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.684 -0.703 -6.337 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.874 0.810 -5.863 1.00 0.00 H new ATOM 551 N CYS A 38 -0.211 0.789 -5.320 1.00 0.00 N ATOM 552 CA CYS A 38 -0.015 1.447 -4.033 1.00 0.00 C ATOM 553 C CYS A 38 -1.206 2.337 -3.691 1.00 0.00 C ATOM 554 O CYS A 38 -1.811 2.947 -4.573 1.00 0.00 O ATOM 555 CB CYS A 38 1.269 2.277 -4.051 1.00 0.00 C ATOM 556 SG CYS A 38 2.756 1.328 -4.448 1.00 0.00 S ATOM 0 H CYS A 38 0.183 1.292 -6.115 1.00 0.00 H new ATOM 0 HA CYS A 38 0.071 0.676 -3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.159 3.081 -4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.400 2.746 -3.076 1.00 0.00 H new ATOM 0 HG CYS A 38 3.789 2.117 -4.441 1.00 0.00 H new ATOM 562 N ILE A 39 -1.537 2.406 -2.406 1.00 0.00 N ATOM 563 CA ILE A 39 -2.655 3.221 -1.948 1.00 0.00 C ATOM 564 C ILE A 39 -2.454 3.669 -0.505 1.00 0.00 C ATOM 565 O ILE A 39 -1.507 3.248 0.162 1.00 0.00 O ATOM 566 CB ILE A 39 -3.989 2.458 -2.056 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.923 1.157 -1.253 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.319 2.171 -3.513 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.277 0.663 -0.792 1.00 0.00 C ATOM 0 H ILE A 39 -1.047 1.907 -1.664 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.693 4.097 -2.596 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.781 3.080 -1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.452 0.386 -1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.285 1.309 -0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.264 1.631 -3.573 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.402 3.111 -4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.527 1.565 -3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.154 -0.262 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.742 1.416 -0.155 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.912 0.479 -1.659 1.00 0.00 H new ATOM 581 N CYS A 40 -3.351 4.524 -0.026 1.00 0.00 N ATOM 582 CA CYS A 40 -3.275 5.029 1.340 1.00 0.00 C ATOM 583 C CYS A 40 -4.330 4.370 2.223 1.00 0.00 C ATOM 584 O CYS A 40 -5.222 3.677 1.732 1.00 0.00 O ATOM 585 CB CYS A 40 -3.457 6.548 1.355 1.00 0.00 C ATOM 586 SG CYS A 40 -5.121 7.102 0.861 1.00 0.00 S ATOM 0 H CYS A 40 -4.140 4.882 -0.564 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.290 4.784 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.245 6.919 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.723 6.998 0.687 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.531 6.395 -0.150 1.00 0.00 H new ATOM 591 N TYR A 41 -4.223 4.592 3.529 1.00 0.00 N ATOM 592 CA TYR A 41 -5.166 4.019 4.481 1.00 0.00 C ATOM 593 C TYR A 41 -6.594 4.450 4.160 1.00 0.00 C ATOM 594 O TYR A 41 -7.524 3.643 4.207 1.00 0.00 O ATOM 595 CB TYR A 41 -4.803 4.440 5.906 1.00 0.00 C ATOM 596 CG TYR A 41 -4.094 5.773 5.982 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.811 6.959 6.085 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.707 5.847 5.951 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.168 8.179 6.154 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.055 7.063 6.021 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.790 8.226 6.121 1.00 0.00 C ATOM 602 OH TYR A 41 -2.145 9.440 6.191 1.00 0.00 O ATOM 0 H TYR A 41 -3.492 5.165 3.952 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.107 2.933 4.403 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.713 4.487 6.505 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.168 3.674 6.351 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.890 6.926 6.112 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.129 4.938 5.871 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.741 9.091 6.233 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.976 7.103 5.998 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.176 9.298 6.156 1.00 0.00 H new ATOM 612 N LEU A 42 -6.761 5.727 3.834 1.00 0.00 N ATOM 613 CA LEU A 42 -8.075 6.267 3.504 1.00 0.00 C ATOM 614 C LEU A 42 -8.656 5.574 2.276 1.00 0.00 C ATOM 615 O LEU A 42 -9.869 5.569 2.068 1.00 0.00 O ATOM 616 CB LEU A 42 -7.981 7.774 3.257 1.00 0.00 C ATOM 617 CG LEU A 42 -7.322 8.596 4.365 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.184 10.050 3.940 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.121 8.489 5.655 1.00 0.00 C ATOM 0 H LEU A 42 -6.003 6.408 3.791 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.739 6.084 4.349 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.426 7.937 2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.988 8.159 3.096 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.325 8.195 4.545 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.713 10.620 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.569 10.110 3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.171 10.464 3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.637 9.080 6.433 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.131 8.864 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.168 7.446 5.969 1.00 0.00 H new ATOM 631 N CYS A 43 -7.781 4.987 1.465 1.00 0.00 N ATOM 632 CA CYS A 43 -8.206 4.288 0.258 1.00 0.00 C ATOM 633 C CYS A 43 -8.702 2.884 0.588 1.00 0.00 C ATOM 634 O CYS A 43 -9.795 2.489 0.183 1.00 0.00 O ATOM 635 CB CYS A 43 -7.053 4.211 -0.745 1.00 0.00 C ATOM 636 SG CYS A 43 -6.978 5.617 -1.901 1.00 0.00 S ATOM 0 H CYS A 43 -6.773 4.982 1.622 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.028 4.849 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.112 4.154 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.145 3.288 -1.318 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.970 5.463 -2.707 1.00 0.00 H new ATOM 641 N MET A 44 -7.891 2.134 1.327 1.00 0.00 N ATOM 642 CA MET A 44 -8.248 0.774 1.714 1.00 0.00 C ATOM 643 C MET A 44 -9.597 0.747 2.424 1.00 0.00 C ATOM 644 O MET A 44 -10.198 -0.314 2.597 1.00 0.00 O ATOM 645 CB MET A 44 -7.169 0.179 2.620 1.00 0.00 C ATOM 646 CG MET A 44 -7.192 0.731 4.036 1.00 0.00 C ATOM 647 SD MET A 44 -6.748 -0.505 5.271 1.00 0.00 S ATOM 648 CE MET A 44 -5.176 -1.074 4.630 1.00 0.00 C ATOM 0 H MET A 44 -6.982 2.445 1.670 1.00 0.00 H new ATOM 0 HA MET A 44 -8.323 0.173 0.808 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.295 -0.903 2.659 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.190 0.371 2.180 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.502 1.572 4.105 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.188 1.117 4.255 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.058 -2.136 4.846 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.145 -0.917 3.552 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.367 -0.516 5.101 1.00 0.00 H new ATOM 658 N PHE A 45 -10.069 1.920 2.834 1.00 0.00 N ATOM 659 CA PHE A 45 -11.347 2.030 3.527 1.00 0.00 C ATOM 660 C PHE A 45 -12.473 2.341 2.546 1.00 0.00 C ATOM 661 O PHE A 45 -13.619 1.944 2.755 1.00 0.00 O ATOM 662 CB PHE A 45 -11.277 3.118 4.602 1.00 0.00 C ATOM 663 CG PHE A 45 -10.111 2.963 5.536 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.690 1.705 5.937 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.437 4.075 6.014 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.617 1.559 6.796 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.364 3.935 6.874 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.954 2.675 7.266 1.00 0.00 C ATOM 0 H PHE A 45 -9.585 2.808 2.698 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.557 1.072 4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.217 4.093 4.118 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.200 3.106 5.181 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.206 0.829 5.574 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.753 5.062 5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.298 0.573 7.099 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.846 4.810 7.239 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.117 2.563 7.939 1.00 0.00 H new ATOM 678 N GLN A 46 -12.137 3.055 1.476 1.00 0.00 N ATOM 679 CA GLN A 46 -13.119 3.420 0.463 1.00 0.00 C ATOM 680 C GLN A 46 -12.689 2.929 -0.916 1.00 0.00 C ATOM 681 O GLN A 46 -13.227 1.951 -1.432 1.00 0.00 O ATOM 682 CB GLN A 46 -13.317 4.937 0.438 1.00 0.00 C ATOM 683 CG GLN A 46 -14.412 5.423 1.374 1.00 0.00 C ATOM 684 CD GLN A 46 -15.088 6.685 0.877 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.542 7.783 0.996 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.282 6.536 0.315 1.00 0.00 N ATOM 0 H GLN A 46 -11.193 3.392 1.289 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.064 2.941 0.720 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.379 5.422 0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.556 5.247 -0.579 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.159 4.638 1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.986 5.608 2.360 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.697 5.607 0.237 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.784 7.350 -0.039 1.00 0.00 H new ATOM 695 N GLU A 47 -11.715 3.616 -1.506 1.00 0.00 N ATOM 696 CA GLU A 47 -11.214 3.249 -2.825 1.00 0.00 C ATOM 697 C GLU A 47 -11.099 1.734 -2.961 1.00 0.00 C ATOM 698 O GLU A 47 -11.721 1.128 -3.835 1.00 0.00 O ATOM 699 CB GLU A 47 -9.852 3.900 -3.077 1.00 0.00 C ATOM 700 CG GLU A 47 -9.944 5.280 -3.705 1.00 0.00 C ATOM 701 CD GLU A 47 -10.866 6.210 -2.939 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.936 6.084 -1.698 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.516 7.062 -3.579 1.00 0.00 O ATOM 0 H GLU A 47 -11.258 4.428 -1.092 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.924 3.610 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.314 3.975 -2.132 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.264 3.253 -3.727 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.948 5.720 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.300 5.185 -4.731 1.00 0.00 H new ATOM 710 N HIS A 48 -10.297 1.126 -2.092 1.00 0.00 N ATOM 711 CA HIS A 48 -10.100 -0.319 -2.114 1.00 0.00 C ATOM 712 C HIS A 48 -10.529 -0.946 -0.792 1.00 0.00 C ATOM 713 O HIS A 48 -9.693 -1.334 0.025 1.00 0.00 O ATOM 714 CB HIS A 48 -8.634 -0.649 -2.397 1.00 0.00 C ATOM 715 CG HIS A 48 -8.048 0.142 -3.526 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.727 1.453 -3.614 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.728 -0.413 -4.747 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.222 1.665 -4.874 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.233 0.523 -5.537 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.773 1.612 -1.364 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.719 -0.734 -2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.049 -0.468 -1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.547 -1.711 -2.625 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.861 -1.451 -5.016 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.873 2.612 -5.259 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.914 0.387 -6.496 1.00 0.00 H new ATOM 727 N LYS A 49 -11.838 -1.043 -0.586 1.00 0.00 N ATOM 728 CA LYS A 49 -12.380 -1.624 0.637 1.00 0.00 C ATOM 729 C LYS A 49 -12.596 -3.125 0.477 1.00 0.00 C ATOM 730 O LYS A 49 -12.126 -3.919 1.291 1.00 0.00 O ATOM 731 CB LYS A 49 -13.701 -0.944 1.007 1.00 0.00 C ATOM 732 CG LYS A 49 -14.474 -1.670 2.094 1.00 0.00 C ATOM 733 CD LYS A 49 -15.290 -0.704 2.938 1.00 0.00 C ATOM 734 CE LYS A 49 -14.482 -0.170 4.111 1.00 0.00 C ATOM 735 NZ LYS A 49 -14.625 -1.029 5.319 1.00 0.00 N ATOM 0 H LYS A 49 -12.544 -0.726 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.658 -1.462 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.496 0.074 1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.325 -0.871 0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.136 -2.407 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.780 -2.216 2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.627 0.127 2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.183 -1.208 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.430 -0.110 3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.808 0.843 4.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.060 -0.632 6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -15.625 -1.066 5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.290 -1.990 5.103 1.00 0.00 H new ATOM 749 N ASN A 50 -13.308 -3.507 -0.578 1.00 0.00 N ATOM 750 CA ASN A 50 -13.585 -4.913 -0.845 1.00 0.00 C ATOM 751 C ASN A 50 -12.314 -5.650 -1.257 1.00 0.00 C ATOM 752 O ASN A 50 -12.119 -6.816 -0.912 1.00 0.00 O ATOM 753 CB ASN A 50 -14.643 -5.047 -1.942 1.00 0.00 C ATOM 754 CG ASN A 50 -15.616 -3.884 -1.952 1.00 0.00 C ATOM 755 OD1 ASN A 50 -15.804 -3.260 -0.795 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.190 -3.550 -2.989 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.704 -2.862 -1.262 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.963 -5.363 0.073 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.150 -5.113 -2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.194 -5.977 -1.800 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.015 -4.059 -3.855 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.841 -2.765 -2.981 1.00 0.00 H new ATOM 763 N HIS A 51 -11.451 -4.960 -1.996 1.00 0.00 N ATOM 764 CA HIS A 51 -10.197 -5.548 -2.454 1.00 0.00 C ATOM 765 C HIS A 51 -9.377 -6.066 -1.276 1.00 0.00 C ATOM 766 O HIS A 51 -9.792 -5.956 -0.123 1.00 0.00 O ATOM 767 CB HIS A 51 -9.385 -4.519 -3.242 1.00 0.00 C ATOM 768 CG HIS A 51 -10.057 -4.063 -4.501 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.394 -3.393 -5.507 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.340 -4.186 -4.914 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.241 -3.122 -6.484 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.428 -3.593 -6.149 1.00 0.00 N ATOM 0 H HIS A 51 -11.597 -3.994 -2.290 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.435 -6.389 -3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.196 -3.654 -2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.415 -4.948 -3.493 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -12.144 -4.662 -4.373 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.003 -2.603 -7.401 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.273 -3.527 -6.716 1.00 0.00 H new ATOM 780 N SER A 52 -8.211 -6.630 -1.575 1.00 0.00 N ATOM 781 CA SER A 52 -7.336 -7.169 -0.541 1.00 0.00 C ATOM 782 C SER A 52 -6.082 -6.313 -0.391 1.00 0.00 C ATOM 783 O SER A 52 -5.056 -6.576 -1.021 1.00 0.00 O ATOM 784 CB SER A 52 -6.946 -8.611 -0.873 1.00 0.00 C ATOM 785 OG SER A 52 -7.963 -9.517 -0.482 1.00 0.00 O ATOM 0 H SER A 52 -7.851 -6.725 -2.524 1.00 0.00 H new ATOM 0 HA SER A 52 -7.880 -7.156 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.763 -8.704 -1.944 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.014 -8.865 -0.367 1.00 0.00 H new ATOM 0 HG SER A 52 -7.691 -10.431 -0.706 1.00 0.00 H new ATOM 791 N THR A 53 -6.171 -5.286 0.449 1.00 0.00 N ATOM 792 CA THR A 53 -5.045 -4.390 0.682 1.00 0.00 C ATOM 793 C THR A 53 -4.183 -4.880 1.840 1.00 0.00 C ATOM 794 O THR A 53 -4.695 -5.396 2.834 1.00 0.00 O ATOM 795 CB THR A 53 -5.522 -2.957 0.982 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.639 -2.989 1.877 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.913 -2.237 -0.299 1.00 0.00 C ATOM 0 H THR A 53 -7.011 -5.054 0.979 1.00 0.00 H new ATOM 0 HA THR A 53 -4.451 -4.384 -0.232 1.00 0.00 H new ATOM 0 HB THR A 53 -4.699 -2.415 1.448 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.519 -3.716 2.524 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.247 -1.227 -0.061 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.052 -2.187 -0.966 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.721 -2.780 -0.789 1.00 0.00 H new ATOM 805 N VAL A 54 -2.871 -4.715 1.705 1.00 0.00 N ATOM 806 CA VAL A 54 -1.937 -5.139 2.742 1.00 0.00 C ATOM 807 C VAL A 54 -0.810 -4.127 2.913 1.00 0.00 C ATOM 808 O VAL A 54 -0.318 -3.558 1.939 1.00 0.00 O ATOM 809 CB VAL A 54 -1.330 -6.518 2.420 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.414 -7.584 2.386 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.574 -6.472 1.101 1.00 0.00 C ATOM 0 H VAL A 54 -2.431 -4.291 0.888 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.504 -5.207 3.671 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.624 -6.778 3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.966 -8.551 2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.907 -7.633 3.357 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.147 -7.333 1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.152 -7.454 0.889 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.257 -6.190 0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.229 -5.738 1.168 1.00 0.00 H new ATOM 821 N THR A 55 -0.404 -3.907 4.160 1.00 0.00 N ATOM 822 CA THR A 55 0.665 -2.963 4.461 1.00 0.00 C ATOM 823 C THR A 55 1.890 -3.226 3.592 1.00 0.00 C ATOM 824 O THR A 55 2.369 -4.356 3.501 1.00 0.00 O ATOM 825 CB THR A 55 1.076 -3.034 5.943 1.00 0.00 C ATOM 826 OG1 THR A 55 1.178 -4.400 6.359 1.00 0.00 O ATOM 827 CG2 THR A 55 0.069 -2.305 6.819 1.00 0.00 C ATOM 0 H THR A 55 -0.800 -4.370 4.978 1.00 0.00 H new ATOM 0 HA THR A 55 0.278 -1.967 4.247 1.00 0.00 H new ATOM 0 HB THR A 55 2.046 -2.549 6.052 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.441 -4.436 7.302 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.380 -2.369 7.862 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.016 -1.258 6.519 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.913 -2.765 6.705 1.00 0.00 H new ATOM 835 N VAL A 56 2.395 -2.173 2.956 1.00 0.00 N ATOM 836 CA VAL A 56 3.566 -2.290 2.096 1.00 0.00 C ATOM 837 C VAL A 56 4.616 -3.203 2.718 1.00 0.00 C ATOM 838 O VAL A 56 5.027 -4.194 2.114 1.00 0.00 O ATOM 839 CB VAL A 56 4.199 -0.913 1.819 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.481 -1.066 1.016 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.211 -0.009 1.096 1.00 0.00 C ATOM 0 H VAL A 56 2.011 -1.230 3.020 1.00 0.00 H new ATOM 0 HA VAL A 56 3.225 -2.721 1.155 1.00 0.00 H new ATOM 0 HB VAL A 56 4.450 -0.449 2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.913 -0.083 0.830 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.191 -1.675 1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.259 -1.550 0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.674 0.960 0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.927 -0.465 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.323 0.127 1.714 1.00 0.00 H new ATOM 851 N GLU A 57 5.047 -2.863 3.929 1.00 0.00 N ATOM 852 CA GLU A 57 6.050 -3.653 4.633 1.00 0.00 C ATOM 853 C GLU A 57 5.744 -5.144 4.522 1.00 0.00 C ATOM 854 O GLU A 57 6.646 -5.961 4.345 1.00 0.00 O ATOM 855 CB GLU A 57 6.114 -3.242 6.105 1.00 0.00 C ATOM 856 CG GLU A 57 7.486 -3.428 6.730 1.00 0.00 C ATOM 857 CD GLU A 57 7.750 -2.452 7.860 1.00 0.00 C ATOM 858 OE1 GLU A 57 7.587 -1.234 7.641 1.00 0.00 O ATOM 859 OE2 GLU A 57 8.118 -2.907 8.963 1.00 0.00 O ATOM 0 H GLU A 57 4.717 -2.046 4.443 1.00 0.00 H new ATOM 0 HA GLU A 57 7.017 -3.463 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.822 -2.196 6.194 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.385 -3.825 6.668 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.574 -4.447 7.107 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.250 -3.305 5.963 1.00 0.00 H new ATOM 866 N GLU A 58 4.464 -5.489 4.629 1.00 0.00 N ATOM 867 CA GLU A 58 4.039 -6.881 4.542 1.00 0.00 C ATOM 868 C GLU A 58 4.377 -7.469 3.175 1.00 0.00 C ATOM 869 O GLU A 58 5.031 -8.506 3.078 1.00 0.00 O ATOM 870 CB GLU A 58 2.536 -6.996 4.802 1.00 0.00 C ATOM 871 CG GLU A 58 2.127 -8.316 5.433 1.00 0.00 C ATOM 872 CD GLU A 58 1.923 -9.415 4.408 1.00 0.00 C ATOM 873 OE1 GLU A 58 0.914 -9.362 3.674 1.00 0.00 O ATOM 874 OE2 GLU A 58 2.772 -10.327 4.341 1.00 0.00 O ATOM 0 H GLU A 58 3.705 -4.824 4.776 1.00 0.00 H new ATOM 0 HA GLU A 58 4.576 -7.446 5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.225 -6.180 5.454 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.002 -6.873 3.860 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.892 -8.626 6.145 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.205 -8.175 5.997 1.00 0.00 H new