USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=15 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 -147:sc= -3.12 (180deg=-4.41!) USER MOD Set 1.2: A 53 THR OG1 : rot 38:sc= 0.0311 USER MOD Set 2.1: A 32 CYS SG : rot 143:sc= -0.968 USER MOD Set 2.2: A 34 THR OG1 : rot -150:sc=-8.71e-05 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -5.04! C(o=-6.3!,f=-6.5!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.267 X(o=-6.3,f=-6.6) USER MOD Set 3.1: A 21 CYS SG : rot 142:sc= 1.02 USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.0241 X(o=1.3,f=0.9) USER MOD Set 3.3: A 40 CYS SG : rot -45:sc= 0.314 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= -0.0896 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -105:sc= 0 (180deg=-1.24) USER MOD Single : A 33 GLN : amide:sc= -0.477 X(o=-0.48,f=-0.91) USER MOD Single : A 36 GLN : amide:sc=-0.00991 X(o=-0.0099,f=-0.33) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0212 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 6:sc= -1.45 USER MOD Single : A 46 GLN : amide:sc= -0.0277 K(o=-0.028,f=-1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0428 X(o=-0.043,f=-0.043) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.303 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.706 9.715 -2.204 1.00 0.00 N ATOM 275 CA LYS A 20 1.441 9.919 -1.508 1.00 0.00 C ATOM 276 C LYS A 20 0.261 9.693 -2.449 1.00 0.00 C ATOM 277 O LYS A 20 0.422 9.669 -3.669 1.00 0.00 O ATOM 278 CB LYS A 20 1.378 11.331 -0.924 1.00 0.00 C ATOM 279 CG LYS A 20 2.330 11.552 0.239 1.00 0.00 C ATOM 280 CD LYS A 20 2.781 13.000 0.324 1.00 0.00 C ATOM 281 CE LYS A 20 3.639 13.387 -0.871 1.00 0.00 C ATOM 282 NZ LYS A 20 4.583 14.491 -0.542 1.00 0.00 N ATOM 0 HA LYS A 20 1.380 9.194 -0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.605 12.051 -1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.360 11.533 -0.592 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.840 11.267 1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.200 10.905 0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.909 13.652 0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.346 13.153 1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.202 12.517 -1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.996 13.693 -1.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.149 14.725 -1.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.046 15.329 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.214 14.190 0.228 1.00 0.00 H new ATOM 296 N CYS A 21 -0.925 9.530 -1.873 1.00 0.00 N ATOM 297 CA CYS A 21 -2.133 9.307 -2.659 1.00 0.00 C ATOM 298 C CYS A 21 -2.535 10.574 -3.410 1.00 0.00 C ATOM 299 O CYS A 21 -2.680 11.650 -2.829 1.00 0.00 O ATOM 300 CB CYS A 21 -3.279 8.853 -1.753 1.00 0.00 C ATOM 301 SG CYS A 21 -4.820 8.461 -2.644 1.00 0.00 S ATOM 0 H CYS A 21 -1.076 9.548 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.923 8.525 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.960 7.972 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.483 9.636 -1.023 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.385 7.425 -2.099 1.00 0.00 H new ATOM 306 N PRO A 22 -2.718 10.445 -4.732 1.00 0.00 N ATOM 307 CA PRO A 22 -3.106 11.567 -5.591 1.00 0.00 C ATOM 308 C PRO A 22 -4.539 12.023 -5.337 1.00 0.00 C ATOM 309 O PRO A 22 -4.945 13.100 -5.774 1.00 0.00 O ATOM 310 CB PRO A 22 -2.968 10.997 -7.004 1.00 0.00 C ATOM 311 CG PRO A 22 -3.140 9.527 -6.838 1.00 0.00 C ATOM 312 CD PRO A 22 -2.561 9.192 -5.491 1.00 0.00 C ATOM 0 HA PRO A 22 -2.491 12.449 -5.411 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.722 11.411 -7.673 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.995 11.236 -7.434 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.193 9.249 -6.890 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.626 8.982 -7.630 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.093 8.366 -5.019 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.515 8.896 -5.566 1.00 0.00 H new ATOM 320 N VAL A 23 -5.302 11.196 -4.629 1.00 0.00 N ATOM 321 CA VAL A 23 -6.689 11.515 -4.316 1.00 0.00 C ATOM 322 C VAL A 23 -6.812 12.131 -2.927 1.00 0.00 C ATOM 323 O VAL A 23 -7.617 13.036 -2.706 1.00 0.00 O ATOM 324 CB VAL A 23 -7.584 10.263 -4.392 1.00 0.00 C ATOM 325 CG1 VAL A 23 -9.025 10.615 -4.055 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.490 9.624 -5.769 1.00 0.00 C ATOM 0 H VAL A 23 -4.982 10.300 -4.261 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.023 12.237 -5.061 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.231 9.540 -3.657 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.642 9.718 -4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.073 11.023 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.394 11.356 -4.764 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.128 8.741 -5.805 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.816 10.339 -6.525 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.458 9.334 -5.966 1.00 0.00 H new ATOM 336 N HIS A 24 -6.007 11.635 -1.993 1.00 0.00 N ATOM 337 CA HIS A 24 -6.025 12.137 -0.623 1.00 0.00 C ATOM 338 C HIS A 24 -4.773 12.959 -0.331 1.00 0.00 C ATOM 339 O HIS A 24 -4.854 14.058 0.218 1.00 0.00 O ATOM 340 CB HIS A 24 -6.130 10.977 0.367 1.00 0.00 C ATOM 341 CG HIS A 24 -7.444 10.260 0.311 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.628 9.079 -0.375 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.642 10.564 0.864 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.883 8.687 -0.244 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.520 9.571 0.504 1.00 0.00 N ATOM 0 H HIS A 24 -5.334 10.886 -2.159 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.897 12.781 -0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.328 10.266 0.167 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.975 11.357 1.377 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.908 8.585 -0.902 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.865 11.426 1.474 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.315 7.796 -0.675 1.00 0.00 H new ATOM 353 N GLY A 25 -3.616 12.418 -0.700 1.00 0.00 N ATOM 354 CA GLY A 25 -2.364 13.115 -0.467 1.00 0.00 C ATOM 355 C GLY A 25 -1.614 12.575 0.735 1.00 0.00 C ATOM 356 O GLY A 25 -0.827 13.288 1.357 1.00 0.00 O ATOM 0 H GLY A 25 -3.523 11.510 -1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.734 13.030 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.565 14.176 -0.319 1.00 0.00 H new ATOM 360 N LYS A 26 -1.860 11.311 1.064 1.00 0.00 N ATOM 361 CA LYS A 26 -1.203 10.675 2.200 1.00 0.00 C ATOM 362 C LYS A 26 -0.166 9.659 1.730 1.00 0.00 C ATOM 363 O LYS A 26 -0.396 8.919 0.772 1.00 0.00 O ATOM 364 CB LYS A 26 -2.237 9.987 3.094 1.00 0.00 C ATOM 365 CG LYS A 26 -3.244 10.945 3.707 1.00 0.00 C ATOM 366 CD LYS A 26 -2.564 11.978 4.590 1.00 0.00 C ATOM 367 CE LYS A 26 -3.555 12.644 5.533 1.00 0.00 C ATOM 368 NZ LYS A 26 -2.986 13.868 6.161 1.00 0.00 N ATOM 0 H LYS A 26 -2.509 10.707 0.560 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.694 11.450 2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.770 9.238 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.719 9.457 3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.797 11.450 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.970 10.384 4.295 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.774 11.500 5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.088 12.735 3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.460 12.905 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.846 11.938 6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.692 14.292 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.137 13.616 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.731 14.552 5.420 1.00 0.00 H new ATOM 382 N THR A 27 0.975 9.627 2.410 1.00 0.00 N ATOM 383 CA THR A 27 2.047 8.703 2.063 1.00 0.00 C ATOM 384 C THR A 27 1.529 7.272 1.971 1.00 0.00 C ATOM 385 O THR A 27 1.424 6.574 2.979 1.00 0.00 O ATOM 386 CB THR A 27 3.192 8.757 3.091 1.00 0.00 C ATOM 387 OG1 THR A 27 3.694 10.094 3.194 1.00 0.00 O ATOM 388 CG2 THR A 27 4.320 7.816 2.696 1.00 0.00 C ATOM 0 H THR A 27 1.181 10.231 3.206 1.00 0.00 H new ATOM 0 HA THR A 27 2.429 9.013 1.090 1.00 0.00 H new ATOM 0 HB THR A 27 2.798 8.441 4.057 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.421 10.121 3.851 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.117 7.872 3.437 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.942 6.795 2.646 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.711 8.106 1.721 1.00 0.00 H new ATOM 396 N MET A 28 1.208 6.840 0.756 1.00 0.00 N ATOM 397 CA MET A 28 0.703 5.490 0.533 1.00 0.00 C ATOM 398 C MET A 28 1.579 4.459 1.237 1.00 0.00 C ATOM 399 O MET A 28 2.673 4.141 0.773 1.00 0.00 O ATOM 400 CB MET A 28 0.642 5.186 -0.965 1.00 0.00 C ATOM 401 CG MET A 28 -0.455 5.945 -1.695 1.00 0.00 C ATOM 402 SD MET A 28 -0.649 5.411 -3.406 1.00 0.00 S ATOM 403 CE MET A 28 0.562 6.447 -4.224 1.00 0.00 C ATOM 0 H MET A 28 1.289 7.405 -0.089 1.00 0.00 H new ATOM 0 HA MET A 28 -0.303 5.432 0.949 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.604 5.430 -1.416 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.487 4.116 -1.104 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.399 5.809 -1.167 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.229 7.011 -1.675 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.053 7.246 -4.763 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.231 6.880 -3.481 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.140 5.846 -4.926 1.00 0.00 H new ATOM 413 N GLU A 29 1.090 3.942 2.360 1.00 0.00 N ATOM 414 CA GLU A 29 1.831 2.947 3.128 1.00 0.00 C ATOM 415 C GLU A 29 1.190 1.569 2.994 1.00 0.00 C ATOM 416 O GLU A 29 1.357 0.707 3.858 1.00 0.00 O ATOM 417 CB GLU A 29 1.893 3.352 4.602 1.00 0.00 C ATOM 418 CG GLU A 29 2.197 4.825 4.817 1.00 0.00 C ATOM 419 CD GLU A 29 2.913 5.087 6.128 1.00 0.00 C ATOM 420 OE1 GLU A 29 2.435 4.600 7.173 1.00 0.00 O ATOM 421 OE2 GLU A 29 3.951 5.781 6.108 1.00 0.00 O ATOM 0 H GLU A 29 0.186 4.195 2.758 1.00 0.00 H new ATOM 0 HA GLU A 29 2.844 2.897 2.729 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.941 3.113 5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.656 2.756 5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.810 5.190 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.266 5.391 4.796 1.00 0.00 H new ATOM 428 N LEU A 30 0.457 1.367 1.904 1.00 0.00 N ATOM 429 CA LEU A 30 -0.210 0.094 1.656 1.00 0.00 C ATOM 430 C LEU A 30 -0.115 -0.292 0.183 1.00 0.00 C ATOM 431 O LEU A 30 0.303 0.509 -0.654 1.00 0.00 O ATOM 432 CB LEU A 30 -1.677 0.173 2.081 1.00 0.00 C ATOM 433 CG LEU A 30 -1.951 0.839 3.429 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.311 1.519 3.422 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.867 -0.181 4.555 1.00 0.00 C ATOM 0 H LEU A 30 0.310 2.069 1.178 1.00 0.00 H new ATOM 0 HA LEU A 30 0.292 -0.672 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.228 0.715 1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.081 -0.839 2.110 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.189 1.600 3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.488 1.988 4.390 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.334 2.279 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.087 0.778 3.230 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.065 0.311 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.606 -0.965 4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.870 -0.621 4.574 1.00 0.00 H new ATOM 447 N PHE A 31 -0.507 -1.523 -0.127 1.00 0.00 N ATOM 448 CA PHE A 31 -0.468 -2.016 -1.499 1.00 0.00 C ATOM 449 C PHE A 31 -1.636 -2.959 -1.772 1.00 0.00 C ATOM 450 O PHE A 31 -1.813 -3.962 -1.081 1.00 0.00 O ATOM 451 CB PHE A 31 0.856 -2.734 -1.768 1.00 0.00 C ATOM 452 CG PHE A 31 0.943 -3.339 -3.140 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.233 -2.550 -4.242 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.734 -4.695 -3.328 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.312 -3.104 -5.505 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.812 -5.255 -4.589 1.00 0.00 C ATOM 457 CZ PHE A 31 1.103 -4.459 -5.679 1.00 0.00 C ATOM 0 H PHE A 31 -0.856 -2.198 0.554 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.552 -1.160 -2.169 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.676 -2.027 -1.639 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.992 -3.519 -1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.399 -1.491 -4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.507 -5.323 -2.479 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.537 -2.478 -6.356 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.646 -6.314 -4.722 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.167 -4.894 -6.665 1.00 0.00 H new ATOM 467 N CYS A 32 -2.429 -2.629 -2.786 1.00 0.00 N ATOM 468 CA CYS A 32 -3.581 -3.445 -3.152 1.00 0.00 C ATOM 469 C CYS A 32 -3.138 -4.754 -3.798 1.00 0.00 C ATOM 470 O CYS A 32 -2.205 -4.776 -4.600 1.00 0.00 O ATOM 471 CB CYS A 32 -4.495 -2.675 -4.107 1.00 0.00 C ATOM 472 SG CYS A 32 -6.105 -3.474 -4.403 1.00 0.00 S ATOM 0 H CYS A 32 -2.295 -1.803 -3.369 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.133 -3.679 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.666 -1.677 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.983 -2.550 -5.061 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.029 -2.565 -4.499 1.00 0.00 H new ATOM 477 N GLN A 33 -3.814 -5.842 -3.443 1.00 0.00 N ATOM 478 CA GLN A 33 -3.489 -7.154 -3.989 1.00 0.00 C ATOM 479 C GLN A 33 -4.348 -7.464 -5.210 1.00 0.00 C ATOM 480 O GLN A 33 -4.069 -8.402 -5.957 1.00 0.00 O ATOM 481 CB GLN A 33 -3.685 -8.235 -2.924 1.00 0.00 C ATOM 482 CG GLN A 33 -2.761 -8.085 -1.727 1.00 0.00 C ATOM 483 CD GLN A 33 -2.577 -9.383 -0.965 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.548 -10.062 -0.629 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.328 -9.735 -0.687 1.00 0.00 N ATOM 0 H GLN A 33 -4.589 -5.841 -2.780 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.444 -7.143 -4.297 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.719 -8.211 -2.580 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.523 -9.213 -3.377 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.789 -7.726 -2.066 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.164 -7.327 -1.055 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.553 -9.142 -0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.143 -10.598 -0.176 1.00 0.00 H new ATOM 494 N THR A 34 -5.396 -6.670 -5.407 1.00 0.00 N ATOM 495 CA THR A 34 -6.298 -6.861 -6.536 1.00 0.00 C ATOM 496 C THR A 34 -5.707 -6.278 -7.815 1.00 0.00 C ATOM 497 O THR A 34 -5.431 -7.004 -8.770 1.00 0.00 O ATOM 498 CB THR A 34 -7.670 -6.211 -6.275 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.378 -6.949 -5.272 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.496 -6.160 -7.552 1.00 0.00 C ATOM 0 H THR A 34 -5.641 -5.888 -4.799 1.00 0.00 H new ATOM 0 HA THR A 34 -6.431 -7.936 -6.657 1.00 0.00 H new ATOM 0 HB THR A 34 -7.505 -5.191 -5.927 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.342 -6.873 -5.429 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.460 -5.697 -7.343 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.967 -5.574 -8.304 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.653 -7.172 -7.925 1.00 0.00 H new ATOM 508 N ASP A 35 -5.515 -4.963 -7.827 1.00 0.00 N ATOM 509 CA ASP A 35 -4.956 -4.283 -8.989 1.00 0.00 C ATOM 510 C ASP A 35 -3.441 -4.154 -8.866 1.00 0.00 C ATOM 511 O ASP A 35 -2.790 -3.540 -9.710 1.00 0.00 O ATOM 512 CB ASP A 35 -5.586 -2.899 -9.149 1.00 0.00 C ATOM 513 CG ASP A 35 -5.944 -2.268 -7.817 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.054 -2.176 -6.947 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.115 -1.868 -7.646 1.00 0.00 O ATOM 0 H ASP A 35 -5.738 -4.347 -7.045 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.182 -4.881 -9.872 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.894 -2.247 -9.682 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.484 -2.980 -9.762 1.00 0.00 H new ATOM 520 N GLN A 36 -2.886 -4.737 -7.807 1.00 0.00 N ATOM 521 CA GLN A 36 -1.448 -4.685 -7.573 1.00 0.00 C ATOM 522 C GLN A 36 -0.927 -3.257 -7.700 1.00 0.00 C ATOM 523 O GLN A 36 0.038 -2.998 -8.421 1.00 0.00 O ATOM 524 CB GLN A 36 -0.716 -5.597 -8.559 1.00 0.00 C ATOM 525 CG GLN A 36 -0.899 -7.078 -8.268 1.00 0.00 C ATOM 526 CD GLN A 36 0.091 -7.598 -7.244 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.292 -7.344 -7.340 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.409 -8.331 -6.256 1.00 0.00 N ATOM 0 H GLN A 36 -3.411 -5.250 -7.099 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.258 -5.033 -6.558 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.071 -5.387 -9.568 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.348 -5.360 -8.539 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.913 -7.251 -7.908 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.789 -7.643 -9.194 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.411 -8.517 -6.215 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.209 -8.708 -5.538 1.00 0.00 H new ATOM 537 N THR A 37 -1.571 -2.332 -6.995 1.00 0.00 N ATOM 538 CA THR A 37 -1.174 -0.931 -7.030 1.00 0.00 C ATOM 539 C THR A 37 -0.966 -0.383 -5.623 1.00 0.00 C ATOM 540 O THR A 37 -1.285 -1.046 -4.635 1.00 0.00 O ATOM 541 CB THR A 37 -2.224 -0.067 -7.755 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.648 1.187 -8.136 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.434 0.174 -6.866 1.00 0.00 C ATOM 0 H THR A 37 -2.370 -2.529 -6.393 1.00 0.00 H new ATOM 0 HA THR A 37 -0.233 -0.883 -7.579 1.00 0.00 H new ATOM 0 HB THR A 37 -2.550 -0.603 -8.647 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.321 1.729 -8.598 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.161 0.786 -7.399 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.888 -0.781 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.122 0.690 -5.958 1.00 0.00 H new ATOM 551 N CYS A 38 -0.431 0.830 -5.539 1.00 0.00 N ATOM 552 CA CYS A 38 -0.181 1.467 -4.251 1.00 0.00 C ATOM 553 C CYS A 38 -1.354 2.353 -3.845 1.00 0.00 C ATOM 554 O CYS A 38 -1.932 3.054 -4.677 1.00 0.00 O ATOM 555 CB CYS A 38 1.103 2.296 -4.309 1.00 0.00 C ATOM 556 SG CYS A 38 2.593 1.326 -4.639 1.00 0.00 S ATOM 0 H CYS A 38 -0.162 1.392 -6.347 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.066 0.683 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.998 3.056 -5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.227 2.821 -3.362 1.00 0.00 H new ATOM 0 HG CYS A 38 3.626 2.115 -4.671 1.00 0.00 H new ATOM 562 N ILE A 39 -1.702 2.315 -2.563 1.00 0.00 N ATOM 563 CA ILE A 39 -2.807 3.115 -2.048 1.00 0.00 C ATOM 564 C ILE A 39 -2.550 3.544 -0.608 1.00 0.00 C ATOM 565 O ILE A 39 -1.614 3.069 0.036 1.00 0.00 O ATOM 566 CB ILE A 39 -4.138 2.342 -2.112 1.00 0.00 C ATOM 567 CG1 ILE A 39 -4.023 1.021 -1.349 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.537 2.092 -3.558 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.355 0.468 -0.894 1.00 0.00 C ATOM 0 H ILE A 39 -1.235 1.739 -1.862 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.879 4.000 -2.681 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.914 2.945 -1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.531 0.285 -1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.383 1.168 -0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.479 1.545 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.655 3.045 -4.073 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.763 1.506 -4.053 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.197 -0.469 -0.360 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.840 1.185 -0.232 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.990 0.289 -1.762 1.00 0.00 H new ATOM 581 N CYS A 40 -3.388 4.445 -0.106 1.00 0.00 N ATOM 582 CA CYS A 40 -3.254 4.939 1.259 1.00 0.00 C ATOM 583 C CYS A 40 -4.290 4.294 2.175 1.00 0.00 C ATOM 584 O CYS A 40 -5.157 3.547 1.720 1.00 0.00 O ATOM 585 CB CYS A 40 -3.407 6.461 1.290 1.00 0.00 C ATOM 586 SG CYS A 40 -5.093 7.047 0.927 1.00 0.00 S ATOM 0 H CYS A 40 -4.168 4.848 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.260 4.673 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.111 6.825 2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.718 6.899 0.568 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.563 6.406 -0.102 1.00 0.00 H new ATOM 591 N TYR A 41 -4.194 4.588 3.467 1.00 0.00 N ATOM 592 CA TYR A 41 -5.121 4.035 4.448 1.00 0.00 C ATOM 593 C TYR A 41 -6.544 4.519 4.185 1.00 0.00 C ATOM 594 O TYR A 41 -7.502 3.752 4.287 1.00 0.00 O ATOM 595 CB TYR A 41 -4.690 4.425 5.863 1.00 0.00 C ATOM 596 CG TYR A 41 -3.990 5.763 5.936 1.00 0.00 C ATOM 597 CD1 TYR A 41 -2.616 5.861 5.753 1.00 0.00 C ATOM 598 CD2 TYR A 41 -4.702 6.929 6.189 1.00 0.00 C ATOM 599 CE1 TYR A 41 -1.972 7.081 5.820 1.00 0.00 C ATOM 600 CE2 TYR A 41 -4.067 8.154 6.256 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.702 8.224 6.071 1.00 0.00 C ATOM 602 OH TYR A 41 -2.064 9.442 6.138 1.00 0.00 O ATOM 0 H TYR A 41 -3.484 5.206 3.859 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.104 2.949 4.357 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.569 4.448 6.508 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.026 3.655 6.257 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.042 4.968 5.555 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.771 6.877 6.336 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.903 7.140 5.677 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.636 9.051 6.452 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.122 9.332 5.893 1.00 0.00 H new ATOM 612 N LEU A 42 -6.674 5.797 3.847 1.00 0.00 N ATOM 613 CA LEU A 42 -7.979 6.386 3.568 1.00 0.00 C ATOM 614 C LEU A 42 -8.616 5.742 2.340 1.00 0.00 C ATOM 615 O LEU A 42 -9.820 5.867 2.115 1.00 0.00 O ATOM 616 CB LEU A 42 -7.845 7.894 3.356 1.00 0.00 C ATOM 617 CG LEU A 42 -7.335 8.698 4.553 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.156 10.160 4.176 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.288 8.562 5.732 1.00 0.00 C ATOM 0 H LEU A 42 -5.892 6.445 3.759 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.624 6.203 4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.171 8.064 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.820 8.288 3.068 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.365 8.299 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.793 10.717 5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.435 10.240 3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.112 10.573 3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.909 9.141 6.575 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.272 8.935 5.449 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.366 7.513 6.018 1.00 0.00 H new ATOM 631 N CYS A 43 -7.800 5.052 1.550 1.00 0.00 N ATOM 632 CA CYS A 43 -8.283 4.387 0.346 1.00 0.00 C ATOM 633 C CYS A 43 -8.808 2.991 0.669 1.00 0.00 C ATOM 634 O CYS A 43 -9.893 2.609 0.231 1.00 0.00 O ATOM 635 CB CYS A 43 -7.164 4.295 -0.694 1.00 0.00 C ATOM 636 SG CYS A 43 -7.083 5.718 -1.828 1.00 0.00 S ATOM 0 H CYS A 43 -6.801 4.939 1.722 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.102 4.979 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.209 4.201 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.300 3.385 -1.279 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.105 5.549 -2.668 1.00 0.00 H new ATOM 641 N MET A 44 -8.031 2.236 1.438 1.00 0.00 N ATOM 642 CA MET A 44 -8.419 0.883 1.821 1.00 0.00 C ATOM 643 C MET A 44 -9.736 0.892 2.590 1.00 0.00 C ATOM 644 O MET A 44 -10.360 -0.151 2.784 1.00 0.00 O ATOM 645 CB MET A 44 -7.323 0.236 2.670 1.00 0.00 C ATOM 646 CG MET A 44 -7.252 0.782 4.087 1.00 0.00 C ATOM 647 SD MET A 44 -6.808 -0.481 5.296 1.00 0.00 S ATOM 648 CE MET A 44 -5.294 -1.117 4.580 1.00 0.00 C ATOM 0 H MET A 44 -7.130 2.537 1.808 1.00 0.00 H new ATOM 0 HA MET A 44 -8.555 0.299 0.910 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.494 -0.840 2.712 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.360 0.387 2.182 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.520 1.589 4.125 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.217 1.213 4.355 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.206 -2.181 4.801 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.313 -0.972 3.500 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.441 -0.586 5.002 1.00 0.00 H new ATOM 658 N PHE A 45 -10.153 2.076 3.027 1.00 0.00 N ATOM 659 CA PHE A 45 -11.395 2.221 3.777 1.00 0.00 C ATOM 660 C PHE A 45 -12.550 2.587 2.849 1.00 0.00 C ATOM 661 O PHE A 45 -13.695 2.203 3.086 1.00 0.00 O ATOM 662 CB PHE A 45 -11.239 3.288 4.862 1.00 0.00 C ATOM 663 CG PHE A 45 -10.035 3.083 5.736 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.637 1.807 6.102 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.300 4.166 6.191 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.529 1.615 6.906 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.191 3.980 6.994 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.806 2.703 7.353 1.00 0.00 C ATOM 0 H PHE A 45 -9.649 2.949 2.874 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.620 1.264 4.249 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.172 4.268 4.390 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.133 3.295 5.485 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.199 0.953 5.755 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.597 5.167 5.915 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.229 0.615 7.184 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.626 4.832 7.341 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.941 2.556 7.982 1.00 0.00 H new ATOM 678 N GLN A 46 -12.240 3.333 1.794 1.00 0.00 N ATOM 679 CA GLN A 46 -13.252 3.753 0.832 1.00 0.00 C ATOM 680 C GLN A 46 -12.943 3.206 -0.557 1.00 0.00 C ATOM 681 O GLN A 46 -13.585 2.265 -1.021 1.00 0.00 O ATOM 682 CB GLN A 46 -13.339 5.280 0.785 1.00 0.00 C ATOM 683 CG GLN A 46 -14.350 5.862 1.759 1.00 0.00 C ATOM 684 CD GLN A 46 -15.777 5.736 1.264 1.00 0.00 C ATOM 685 OE1 GLN A 46 -16.042 5.833 0.065 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.707 5.518 2.187 1.00 0.00 N ATOM 0 H GLN A 46 -11.297 3.659 1.584 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.213 3.351 1.155 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.356 5.698 1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.602 5.590 -0.227 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.257 5.355 2.720 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.120 6.914 1.930 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.443 5.444 3.170 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -17.685 5.424 1.913 1.00 0.00 H new ATOM 695 N GLU A 47 -11.954 3.803 -1.216 1.00 0.00 N ATOM 696 CA GLU A 47 -11.561 3.375 -2.554 1.00 0.00 C ATOM 697 C GLU A 47 -11.503 1.853 -2.643 1.00 0.00 C ATOM 698 O GLU A 47 -12.353 1.224 -3.274 1.00 0.00 O ATOM 699 CB GLU A 47 -10.201 3.971 -2.925 1.00 0.00 C ATOM 700 CG GLU A 47 -10.269 5.432 -3.339 1.00 0.00 C ATOM 701 CD GLU A 47 -10.823 5.616 -4.738 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.055 5.447 -5.708 1.00 0.00 O ATOM 703 OE2 GLU A 47 -12.025 5.931 -4.863 1.00 0.00 O ATOM 0 H GLU A 47 -11.411 4.583 -0.846 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.311 3.734 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.527 3.874 -2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.770 3.391 -3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.892 5.978 -2.631 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.271 5.867 -3.287 1.00 0.00 H new ATOM 710 N HIS A 48 -10.493 1.267 -2.008 1.00 0.00 N ATOM 711 CA HIS A 48 -10.323 -0.182 -2.015 1.00 0.00 C ATOM 712 C HIS A 48 -10.807 -0.792 -0.703 1.00 0.00 C ATOM 713 O HIS A 48 -10.005 -1.148 0.162 1.00 0.00 O ATOM 714 CB HIS A 48 -8.856 -0.543 -2.249 1.00 0.00 C ATOM 715 CG HIS A 48 -8.218 0.233 -3.359 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.701 -0.361 -4.491 1.00 0.00 N ATOM 717 CD2 HIS A 48 -8.016 1.563 -3.509 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.207 0.570 -5.288 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.386 1.746 -4.715 1.00 0.00 N ATOM 0 H HIS A 48 -9.780 1.773 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.924 -0.590 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.297 -0.372 -1.329 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.784 -1.607 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.298 2.336 -2.810 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.737 0.398 -6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -7.102 2.645 -5.105 1.00 0.00 H new ATOM 727 N LYS A 49 -12.123 -0.909 -0.560 1.00 0.00 N ATOM 728 CA LYS A 49 -12.714 -1.477 0.646 1.00 0.00 C ATOM 729 C LYS A 49 -12.866 -2.989 0.518 1.00 0.00 C ATOM 730 O LYS A 49 -12.643 -3.728 1.476 1.00 0.00 O ATOM 731 CB LYS A 49 -14.078 -0.838 0.918 1.00 0.00 C ATOM 732 CG LYS A 49 -14.795 -1.425 2.122 1.00 0.00 C ATOM 733 CD LYS A 49 -15.686 -0.396 2.797 1.00 0.00 C ATOM 734 CE LYS A 49 -15.823 -0.668 4.287 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.835 0.220 4.922 1.00 0.00 N ATOM 0 H LYS A 49 -12.801 -0.618 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.047 -1.267 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.944 0.233 1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.708 -0.957 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.396 -2.278 1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.062 -1.798 2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.272 0.601 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.672 -0.406 2.332 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.106 -1.709 4.442 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.858 -0.524 4.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.899 0.003 5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.553 1.213 4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.762 0.065 4.476 1.00 0.00 H new ATOM 749 N ASN A 50 -13.244 -3.443 -0.673 1.00 0.00 N ATOM 750 CA ASN A 50 -13.424 -4.868 -0.926 1.00 0.00 C ATOM 751 C ASN A 50 -12.089 -5.538 -1.234 1.00 0.00 C ATOM 752 O ASN A 50 -11.714 -6.522 -0.595 1.00 0.00 O ATOM 753 CB ASN A 50 -14.395 -5.082 -2.089 1.00 0.00 C ATOM 754 CG ASN A 50 -15.555 -4.105 -2.061 1.00 0.00 C ATOM 755 OD1 ASN A 50 -15.778 -3.361 -3.016 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.301 -4.104 -0.962 1.00 0.00 N ATOM 0 H ASN A 50 -13.431 -2.845 -1.478 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.839 -5.322 -0.026 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.858 -4.977 -3.031 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.781 -6.101 -2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.096 -3.469 -0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.079 -4.738 -0.195 1.00 0.00 H new ATOM 763 N HIS A 51 -11.374 -4.999 -2.216 1.00 0.00 N ATOM 764 CA HIS A 51 -10.079 -5.544 -2.608 1.00 0.00 C ATOM 765 C HIS A 51 -9.258 -5.929 -1.381 1.00 0.00 C ATOM 766 O HIS A 51 -9.499 -5.433 -0.281 1.00 0.00 O ATOM 767 CB HIS A 51 -9.310 -4.529 -3.453 1.00 0.00 C ATOM 768 CG HIS A 51 -10.004 -4.162 -4.728 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.609 -3.107 -5.524 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.074 -4.717 -5.345 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.406 -3.029 -6.575 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.304 -3.994 -6.490 1.00 0.00 N ATOM 0 H HIS A 51 -11.669 -4.185 -2.755 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.254 -6.441 -3.202 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.149 -3.626 -2.864 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.326 -4.936 -3.688 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.641 -5.569 -5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.335 -2.300 -7.369 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.047 -4.173 -7.165 1.00 0.00 H new ATOM 780 N SER A 52 -8.289 -6.817 -1.579 1.00 0.00 N ATOM 781 CA SER A 52 -7.435 -7.272 -0.488 1.00 0.00 C ATOM 782 C SER A 52 -6.204 -6.381 -0.354 1.00 0.00 C ATOM 783 O SER A 52 -5.225 -6.539 -1.085 1.00 0.00 O ATOM 784 CB SER A 52 -7.007 -8.722 -0.718 1.00 0.00 C ATOM 785 OG SER A 52 -7.960 -9.626 -0.186 1.00 0.00 O ATOM 0 H SER A 52 -8.076 -7.236 -2.484 1.00 0.00 H new ATOM 0 HA SER A 52 -8.007 -7.212 0.438 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.886 -8.904 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.037 -8.896 -0.253 1.00 0.00 H new ATOM 0 HG SER A 52 -7.664 -10.546 -0.348 1.00 0.00 H new ATOM 791 N THR A 53 -6.259 -5.443 0.587 1.00 0.00 N ATOM 792 CA THR A 53 -5.150 -4.525 0.817 1.00 0.00 C ATOM 793 C THR A 53 -4.185 -5.080 1.859 1.00 0.00 C ATOM 794 O THR A 53 -4.604 -5.650 2.866 1.00 0.00 O ATOM 795 CB THR A 53 -5.651 -3.144 1.281 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.707 -3.302 2.236 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.146 -2.324 0.100 1.00 0.00 C ATOM 0 H THR A 53 -7.060 -5.299 1.202 1.00 0.00 H new ATOM 0 HA THR A 53 -4.629 -4.413 -0.134 1.00 0.00 H new ATOM 0 HB THR A 53 -4.818 -2.616 1.745 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.513 -4.069 2.814 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.495 -1.353 0.452 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.332 -2.181 -0.611 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.967 -2.849 -0.389 1.00 0.00 H new ATOM 805 N VAL A 54 -2.891 -4.908 1.611 1.00 0.00 N ATOM 806 CA VAL A 54 -1.866 -5.390 2.529 1.00 0.00 C ATOM 807 C VAL A 54 -0.761 -4.355 2.711 1.00 0.00 C ATOM 808 O VAL A 54 -0.289 -3.756 1.744 1.00 0.00 O ATOM 809 CB VAL A 54 -1.242 -6.708 2.032 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.298 -7.799 1.947 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.565 -6.503 0.686 1.00 0.00 C ATOM 0 H VAL A 54 -2.527 -4.438 0.782 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.356 -5.567 3.486 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.484 -7.024 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.839 -8.723 1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.732 -7.963 2.933 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.081 -7.494 1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.130 -7.444 0.350 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.300 -6.163 -0.043 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.221 -5.755 0.784 1.00 0.00 H new ATOM 821 N THR A 55 -0.351 -4.149 3.959 1.00 0.00 N ATOM 822 CA THR A 55 0.699 -3.186 4.269 1.00 0.00 C ATOM 823 C THR A 55 1.921 -3.401 3.385 1.00 0.00 C ATOM 824 O THR A 55 2.449 -4.510 3.296 1.00 0.00 O ATOM 825 CB THR A 55 1.125 -3.277 5.746 1.00 0.00 C ATOM 826 OG1 THR A 55 1.048 -4.634 6.196 1.00 0.00 O ATOM 827 CG2 THR A 55 0.244 -2.397 6.620 1.00 0.00 C ATOM 0 H THR A 55 -0.730 -4.636 4.771 1.00 0.00 H new ATOM 0 HA THR A 55 0.286 -2.195 4.078 1.00 0.00 H new ATOM 0 HB THR A 55 2.154 -2.926 5.826 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.322 -4.683 7.136 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.565 -2.478 7.659 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.328 -1.360 6.294 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.793 -2.721 6.534 1.00 0.00 H new ATOM 835 N VAL A 56 2.368 -2.333 2.731 1.00 0.00 N ATOM 836 CA VAL A 56 3.531 -2.405 1.854 1.00 0.00 C ATOM 837 C VAL A 56 4.599 -3.327 2.431 1.00 0.00 C ATOM 838 O VAL A 56 5.033 -4.274 1.777 1.00 0.00 O ATOM 839 CB VAL A 56 4.144 -1.011 1.620 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.364 -1.109 0.717 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.108 -0.066 1.030 1.00 0.00 C ATOM 0 H VAL A 56 1.942 -1.408 2.792 1.00 0.00 H new ATOM 0 HA VAL A 56 3.185 -2.807 0.902 1.00 0.00 H new ATOM 0 HB VAL A 56 4.464 -0.608 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.783 -0.115 0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.112 -1.750 1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.072 -1.533 -0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.558 0.914 0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.755 -0.462 0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.268 0.028 1.718 1.00 0.00 H new ATOM 851 N GLU A 57 5.016 -3.043 3.661 1.00 0.00 N ATOM 852 CA GLU A 57 6.034 -3.848 4.326 1.00 0.00 C ATOM 853 C GLU A 57 5.724 -5.336 4.192 1.00 0.00 C ATOM 854 O GLU A 57 6.623 -6.151 3.990 1.00 0.00 O ATOM 855 CB GLU A 57 6.132 -3.467 5.805 1.00 0.00 C ATOM 856 CG GLU A 57 4.818 -3.603 6.556 1.00 0.00 C ATOM 857 CD GLU A 57 4.973 -3.380 8.048 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.696 -2.439 8.435 1.00 0.00 O ATOM 859 OE2 GLU A 57 4.371 -4.147 8.828 1.00 0.00 O ATOM 0 H GLU A 57 4.665 -2.263 4.216 1.00 0.00 H new ATOM 0 HA GLU A 57 6.991 -3.649 3.843 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.882 -4.096 6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.481 -2.438 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.100 -2.886 6.158 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.405 -4.597 6.382 1.00 0.00 H new ATOM 866 N GLU A 58 4.446 -5.681 4.308 1.00 0.00 N ATOM 867 CA GLU A 58 4.017 -7.071 4.201 1.00 0.00 C ATOM 868 C GLU A 58 4.311 -7.625 2.810 1.00 0.00 C ATOM 869 O GLU A 58 4.918 -8.686 2.668 1.00 0.00 O ATOM 870 CB GLU A 58 2.523 -7.192 4.506 1.00 0.00 C ATOM 871 CG GLU A 58 2.103 -8.583 4.951 1.00 0.00 C ATOM 872 CD GLU A 58 2.260 -8.789 6.445 1.00 0.00 C ATOM 873 OE1 GLU A 58 1.408 -8.284 7.206 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.235 -9.455 6.853 1.00 0.00 O ATOM 0 H GLU A 58 3.690 -5.018 4.476 1.00 0.00 H new ATOM 0 HA GLU A 58 4.577 -7.655 4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.261 -6.476 5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.956 -6.918 3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.063 -8.751 4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.699 -9.326 4.421 1.00 0.00 H new