USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 Single : A 23 HIS : no HD1:sc= -0.0794 X(o=-0.079,f=-0.53) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -0.0526 (180deg=-0.345) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -169:sc=-0.00897 (180deg=-0.137) USER MOD Single : A 36 ASN : amide:sc= -1.56! K(o=-1.6!,f=-0.019) USER MOD Single : A 37 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.132) USER MOD Single : A 40 HIS : no HE2:sc= -2.18! X(o=-2.2!,f=-1.8) USER MOD Single : A 44 LYS NZ :NH3+ -109:sc= 0.934 (180deg=-0.673) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -6.569 -0.913 -7.127 1.00 0.00 N ATOM 273 CA CYS A 20 -5.250 -1.312 -7.588 1.00 0.00 C ATOM 274 C CYS A 20 -4.197 -0.351 -7.055 1.00 0.00 C ATOM 275 O CYS A 20 -3.164 -0.791 -6.550 1.00 0.00 O ATOM 276 CB CYS A 20 -5.182 -1.411 -9.119 1.00 0.00 C ATOM 277 SG CYS A 20 -6.038 -2.875 -9.806 1.00 0.00 S ATOM 0 HA CYS A 20 -5.047 -2.309 -7.198 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.619 -0.511 -9.551 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.136 -1.437 -9.426 1.00 0.00 H new ATOM 282 N ALA A 21 -4.466 0.955 -7.144 1.00 0.00 N ATOM 283 CA ALA A 21 -3.527 1.955 -6.645 1.00 0.00 C ATOM 284 C ALA A 21 -4.083 3.374 -6.766 1.00 0.00 C ATOM 285 O ALA A 21 -3.356 4.296 -7.116 1.00 0.00 O ATOM 286 CB ALA A 21 -2.200 1.850 -7.387 1.00 0.00 C ATOM 0 H ALA A 21 -5.318 1.338 -7.553 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.368 1.752 -5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.509 2.601 -7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.776 0.857 -7.236 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.364 2.016 -8.452 1.00 0.00 H new ATOM 292 N ALA A 22 -5.367 3.552 -6.465 1.00 0.00 N ATOM 293 CA ALA A 22 -5.996 4.872 -6.544 1.00 0.00 C ATOM 294 C ALA A 22 -5.297 5.881 -5.631 1.00 0.00 C ATOM 295 O ALA A 22 -4.532 6.724 -6.095 1.00 0.00 O ATOM 296 CB ALA A 22 -7.473 4.785 -6.195 1.00 0.00 C ATOM 0 H ALA A 22 -5.992 2.804 -6.165 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.897 5.221 -7.572 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.921 5.776 -6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.973 4.114 -6.894 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.585 4.402 -5.181 1.00 0.00 H new ATOM 302 N HIS A 23 -5.553 5.794 -4.329 1.00 0.00 N ATOM 303 CA HIS A 23 -4.933 6.709 -3.386 1.00 0.00 C ATOM 304 C HIS A 23 -3.487 6.309 -3.116 1.00 0.00 C ATOM 305 O HIS A 23 -2.675 7.127 -2.686 1.00 0.00 O ATOM 306 CB HIS A 23 -5.740 6.809 -2.079 1.00 0.00 C ATOM 307 CG HIS A 23 -5.945 5.526 -1.317 1.00 0.00 C ATOM 308 ND1 HIS A 23 -4.926 4.827 -0.699 1.00 0.00 N ATOM 309 CD2 HIS A 23 -7.082 4.841 -1.041 1.00 0.00 C ATOM 310 CE1 HIS A 23 -5.427 3.774 -0.080 1.00 0.00 C ATOM 311 NE2 HIS A 23 -6.730 3.761 -0.272 1.00 0.00 N ATOM 0 H HIS A 23 -6.179 5.106 -3.910 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.930 7.701 -3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.239 7.520 -1.422 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.719 7.227 -2.313 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.079 5.098 -1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.864 3.047 0.487 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.375 3.060 0.093 1.00 0.00 H new ATOM 320 N CYS A 24 -3.180 5.044 -3.374 1.00 0.00 N ATOM 321 CA CYS A 24 -1.838 4.517 -3.160 1.00 0.00 C ATOM 322 C CYS A 24 -0.799 5.240 -4.018 1.00 0.00 C ATOM 323 O CYS A 24 0.225 5.680 -3.501 1.00 0.00 O ATOM 324 CB CYS A 24 -1.805 3.017 -3.449 1.00 0.00 C ATOM 325 SG CYS A 24 -2.901 2.036 -2.374 1.00 0.00 S ATOM 0 H CYS A 24 -3.846 4.361 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.582 4.689 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.087 2.851 -4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.783 2.657 -3.335 1.00 0.00 H new ATOM 330 N LEU A 25 -1.057 5.363 -5.320 1.00 0.00 N ATOM 331 CA LEU A 25 -0.118 6.034 -6.222 1.00 0.00 C ATOM 332 C LEU A 25 0.133 7.470 -5.784 1.00 0.00 C ATOM 333 O LEU A 25 1.260 7.960 -5.857 1.00 0.00 O ATOM 334 CB LEU A 25 -0.628 6.005 -7.665 1.00 0.00 C ATOM 335 CG LEU A 25 -0.673 4.617 -8.307 1.00 0.00 C ATOM 336 CD1 LEU A 25 -1.299 4.684 -9.688 1.00 0.00 C ATOM 337 CD2 LEU A 25 0.718 4.009 -8.382 1.00 0.00 C ATOM 0 H LEU A 25 -1.901 5.010 -5.772 1.00 0.00 H new ATOM 0 HA LEU A 25 0.826 5.490 -6.176 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.630 6.433 -7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.008 6.649 -8.272 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.292 3.976 -7.679 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.321 3.686 -10.126 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.316 5.068 -9.608 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.710 5.346 -10.323 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.660 3.023 -8.842 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.364 4.651 -8.981 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.129 3.917 -7.377 1.00 0.00 H new ATOM 349 N VAL A 26 -0.920 8.131 -5.321 1.00 0.00 N ATOM 350 CA VAL A 26 -0.820 9.508 -4.858 1.00 0.00 C ATOM 351 C VAL A 26 0.143 9.613 -3.677 1.00 0.00 C ATOM 352 O VAL A 26 1.041 10.458 -3.664 1.00 0.00 O ATOM 353 CB VAL A 26 -2.203 10.058 -4.442 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.105 11.518 -4.022 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.207 9.892 -5.573 1.00 0.00 C ATOM 0 H VAL A 26 -1.857 7.733 -5.256 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.439 10.104 -5.687 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.552 9.483 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.092 11.881 -3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.424 11.608 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.729 12.112 -4.855 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.175 10.285 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.860 10.437 -6.451 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.307 8.835 -5.819 1.00 0.00 H new ATOM 365 N LYS A 27 -0.045 8.741 -2.691 1.00 0.00 N ATOM 366 CA LYS A 27 0.804 8.726 -1.504 1.00 0.00 C ATOM 367 C LYS A 27 2.222 8.273 -1.842 1.00 0.00 C ATOM 368 O LYS A 27 3.199 8.874 -1.400 1.00 0.00 O ATOM 369 CB LYS A 27 0.206 7.812 -0.433 1.00 0.00 C ATOM 370 CG LYS A 27 -1.136 8.289 0.100 1.00 0.00 C ATOM 371 CD LYS A 27 -1.012 9.631 0.801 1.00 0.00 C ATOM 372 CE LYS A 27 -2.333 10.069 1.408 1.00 0.00 C ATOM 373 NZ LYS A 27 -2.827 9.100 2.423 1.00 0.00 N ATOM 0 H LYS A 27 -0.780 8.034 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 27 0.854 9.744 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.087 6.811 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.908 7.732 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.847 8.371 -0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.536 7.550 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.256 9.565 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.670 10.383 0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.213 11.049 1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.077 10.178 0.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.567 9.549 3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.220 8.265 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.039 8.808 3.036 1.00 0.00 H new ATOM 387 N GLY A 28 2.329 7.211 -2.625 1.00 0.00 N ATOM 388 CA GLY A 28 3.632 6.703 -3.004 1.00 0.00 C ATOM 389 C GLY A 28 3.707 5.191 -2.944 1.00 0.00 C ATOM 390 O GLY A 28 4.730 4.630 -2.555 1.00 0.00 O ATOM 0 H GLY A 28 1.538 6.691 -3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.867 7.035 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.389 7.127 -2.345 1.00 0.00 H new ATOM 394 N TYR A 29 2.628 4.533 -3.336 1.00 0.00 N ATOM 395 CA TYR A 29 2.568 3.079 -3.337 1.00 0.00 C ATOM 396 C TYR A 29 2.198 2.609 -4.735 1.00 0.00 C ATOM 397 O TYR A 29 1.176 3.022 -5.277 1.00 0.00 O ATOM 398 CB TYR A 29 1.537 2.567 -2.317 1.00 0.00 C ATOM 399 CG TYR A 29 1.795 3.016 -0.891 1.00 0.00 C ATOM 400 CD1 TYR A 29 1.685 4.354 -0.527 1.00 0.00 C ATOM 401 CD2 TYR A 29 2.160 2.103 0.089 1.00 0.00 C ATOM 402 CE1 TYR A 29 1.932 4.767 0.765 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.407 2.508 1.386 1.00 0.00 C ATOM 404 CZ TYR A 29 2.293 3.842 1.717 1.00 0.00 C ATOM 405 OH TYR A 29 2.540 4.253 3.008 1.00 0.00 O ATOM 0 H TYR A 29 1.774 4.987 -3.660 1.00 0.00 H new ATOM 0 HA TYR A 29 3.542 2.680 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.546 2.905 -2.619 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.524 1.477 -2.346 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.401 5.083 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.252 1.058 -0.167 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.843 5.811 1.028 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.688 1.784 2.137 1.00 0.00 H new ATOM 0 HH TYR A 29 2.782 3.478 3.557 1.00 0.00 H new ATOM 415 N ARG A 30 3.038 1.771 -5.324 1.00 0.00 N ATOM 416 CA ARG A 30 2.791 1.280 -6.680 1.00 0.00 C ATOM 417 C ARG A 30 1.793 0.131 -6.679 1.00 0.00 C ATOM 418 O ARG A 30 1.027 -0.047 -7.627 1.00 0.00 O ATOM 419 CB ARG A 30 4.101 0.840 -7.345 1.00 0.00 C ATOM 420 CG ARG A 30 4.781 -0.333 -6.655 1.00 0.00 C ATOM 421 CD ARG A 30 6.024 -0.787 -7.407 1.00 0.00 C ATOM 422 NE ARG A 30 7.086 0.220 -7.395 1.00 0.00 N ATOM 423 CZ ARG A 30 7.812 0.542 -6.320 1.00 0.00 C ATOM 424 NH1 ARG A 30 7.623 -0.077 -5.157 1.00 0.00 N ATOM 425 NH2 ARG A 30 8.739 1.485 -6.422 1.00 0.00 N ATOM 0 H ARG A 30 3.891 1.416 -4.892 1.00 0.00 H new ATOM 0 HA ARG A 30 2.364 2.102 -7.255 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.898 0.571 -8.381 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.789 1.685 -7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.054 -0.048 -5.639 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.080 -1.164 -6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.397 -1.709 -6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.757 -1.016 -8.439 1.00 0.00 H new ATOM 0 HE ARG A 30 7.286 0.710 -8.267 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.916 -0.808 -5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.185 0.180 -4.345 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.892 1.956 -7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.299 1.739 -5.609 1.00 0.00 H new ATOM 439 N GLY A 31 1.826 -0.652 -5.618 1.00 0.00 N ATOM 440 CA GLY A 31 0.955 -1.791 -5.490 1.00 0.00 C ATOM 441 C GLY A 31 1.395 -2.624 -4.322 1.00 0.00 C ATOM 442 O GLY A 31 1.723 -2.071 -3.277 1.00 0.00 O ATOM 0 H GLY A 31 2.456 -0.513 -4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.074 -1.462 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.978 -2.385 -6.404 1.00 0.00 H new ATOM 446 N GLY A 32 1.436 -3.932 -4.489 1.00 0.00 N ATOM 447 CA GLY A 32 1.875 -4.790 -3.410 1.00 0.00 C ATOM 448 C GLY A 32 1.655 -6.252 -3.710 1.00 0.00 C ATOM 449 O GLY A 32 2.616 -7.016 -3.839 1.00 0.00 O ATOM 0 H GLY A 32 1.175 -4.416 -5.348 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.934 -4.617 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.340 -4.525 -2.498 1.00 0.00 H new ATOM 453 N TYR A 33 0.395 -6.644 -3.836 1.00 0.00 N ATOM 454 CA TYR A 33 0.053 -8.029 -4.129 1.00 0.00 C ATOM 455 C TYR A 33 -1.375 -8.154 -4.644 1.00 0.00 C ATOM 456 O TYR A 33 -2.312 -7.578 -4.089 1.00 0.00 O ATOM 457 CB TYR A 33 0.264 -8.916 -2.891 1.00 0.00 C ATOM 458 CG TYR A 33 -0.354 -8.386 -1.612 1.00 0.00 C ATOM 459 CD1 TYR A 33 -1.690 -8.613 -1.307 1.00 0.00 C ATOM 460 CD2 TYR A 33 0.408 -7.658 -0.707 1.00 0.00 C ATOM 461 CE1 TYR A 33 -2.247 -8.132 -0.138 1.00 0.00 C ATOM 462 CE2 TYR A 33 -0.144 -7.173 0.462 1.00 0.00 C ATOM 463 CZ TYR A 33 -1.470 -7.412 0.742 1.00 0.00 C ATOM 464 OH TYR A 33 -2.020 -6.934 1.910 1.00 0.00 O ATOM 0 H TYR A 33 -0.408 -6.022 -3.740 1.00 0.00 H new ATOM 0 HA TYR A 33 0.721 -8.374 -4.918 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.150 -9.904 -3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.335 -9.045 -2.733 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.304 -9.175 -1.995 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.449 -7.468 -0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.287 -8.320 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.463 -6.608 1.154 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.337 -6.449 2.419 1.00 0.00 H new ATOM 474 N CYS A 34 -1.532 -8.902 -5.720 1.00 0.00 N ATOM 475 CA CYS A 34 -2.835 -9.110 -6.328 1.00 0.00 C ATOM 476 C CYS A 34 -3.585 -10.256 -5.666 1.00 0.00 C ATOM 477 O CYS A 34 -3.001 -11.288 -5.333 1.00 0.00 O ATOM 478 CB CYS A 34 -2.694 -9.406 -7.817 1.00 0.00 C ATOM 479 SG CYS A 34 -2.109 -8.004 -8.813 1.00 0.00 S ATOM 0 H CYS A 34 -0.766 -9.380 -6.195 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.403 -8.190 -6.187 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.003 -10.239 -7.945 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.660 -9.731 -8.203 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.023 -8.363 -10.059 1.00 0.00 H new ATOM 484 N LYS A 35 -4.886 -10.072 -5.519 1.00 0.00 N ATOM 485 CA LYS A 35 -5.774 -11.072 -4.949 1.00 0.00 C ATOM 486 C LYS A 35 -7.136 -10.875 -5.584 1.00 0.00 C ATOM 487 O LYS A 35 -7.628 -9.744 -5.634 1.00 0.00 O ATOM 488 CB LYS A 35 -5.877 -10.943 -3.425 1.00 0.00 C ATOM 489 CG LYS A 35 -4.612 -11.330 -2.675 1.00 0.00 C ATOM 490 CD LYS A 35 -4.787 -11.176 -1.174 1.00 0.00 C ATOM 491 CE LYS A 35 -3.534 -11.589 -0.417 1.00 0.00 C ATOM 492 NZ LYS A 35 -3.247 -13.041 -0.559 1.00 0.00 N ATOM 0 H LYS A 35 -5.362 -9.213 -5.796 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.382 -12.069 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.132 -9.913 -3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.698 -11.568 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.351 -12.362 -2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.783 -10.708 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.028 -10.139 -0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.630 -11.782 -0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.684 -11.014 -0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.652 -11.345 0.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.503 -13.315 0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.110 -13.586 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.926 -13.238 -1.528 1.00 0.00 H new ATOM 506 N ASN A 36 -7.714 -11.946 -6.119 1.00 0.00 N ATOM 507 CA ASN A 36 -8.997 -11.852 -6.811 1.00 0.00 C ATOM 508 C ASN A 36 -8.816 -10.934 -8.015 1.00 0.00 C ATOM 509 O ASN A 36 -7.863 -11.097 -8.777 1.00 0.00 O ATOM 510 CB ASN A 36 -10.103 -11.324 -5.881 1.00 0.00 C ATOM 511 CG ASN A 36 -10.556 -12.332 -4.839 1.00 0.00 C ATOM 512 OD1 ASN A 36 -11.343 -12.005 -3.951 1.00 0.00 O ATOM 513 ND2 ASN A 36 -10.077 -13.563 -4.937 1.00 0.00 N ATOM 0 H ASN A 36 -7.317 -12.885 -6.088 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.310 -12.844 -7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.743 -10.428 -5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -10.961 -11.027 -6.484 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -10.359 -14.275 -4.263 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -9.426 -13.799 -5.686 1.00 0.00 H new ATOM 520 N LYS A 37 -9.678 -9.943 -8.167 1.00 0.00 N ATOM 521 CA LYS A 37 -9.534 -8.999 -9.260 1.00 0.00 C ATOM 522 C LYS A 37 -9.265 -7.617 -8.679 1.00 0.00 C ATOM 523 O LYS A 37 -9.668 -6.588 -9.226 1.00 0.00 O ATOM 524 CB LYS A 37 -10.779 -8.990 -10.154 1.00 0.00 C ATOM 525 CG LYS A 37 -10.555 -8.306 -11.490 1.00 0.00 C ATOM 526 CD LYS A 37 -9.480 -9.018 -12.291 1.00 0.00 C ATOM 527 CE LYS A 37 -9.195 -8.304 -13.597 1.00 0.00 C ATOM 528 NZ LYS A 37 -8.559 -6.977 -13.381 1.00 0.00 N ATOM 0 H LYS A 37 -10.476 -9.773 -7.555 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.696 -9.299 -9.889 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.099 -10.017 -10.329 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.591 -8.488 -9.628 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.486 -8.292 -12.056 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.265 -7.268 -11.327 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.565 -9.078 -11.701 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.795 -10.041 -12.496 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.542 -8.923 -14.213 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.126 -8.174 -14.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.213 -6.606 -14.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.257 -6.318 -12.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.761 -7.078 -12.722 1.00 0.00 H new ATOM 542 N ILE A 38 -8.577 -7.607 -7.547 1.00 0.00 N ATOM 543 CA ILE A 38 -8.248 -6.371 -6.863 1.00 0.00 C ATOM 544 C ILE A 38 -6.757 -6.312 -6.558 1.00 0.00 C ATOM 545 O ILE A 38 -6.211 -7.186 -5.878 1.00 0.00 O ATOM 546 CB ILE A 38 -9.032 -6.236 -5.537 1.00 0.00 C ATOM 547 CG1 ILE A 38 -10.539 -6.351 -5.789 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.705 -4.913 -4.856 1.00 0.00 C ATOM 549 CD1 ILE A 38 -11.365 -6.424 -4.523 1.00 0.00 C ATOM 0 H ILE A 38 -8.235 -8.448 -7.082 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.525 -5.551 -7.525 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.731 -7.048 -4.876 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.866 -5.493 -6.377 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -10.731 -7.240 -6.389 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.266 -4.835 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.637 -4.868 -4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.978 -4.088 -5.514 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -12.421 -6.504 -4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -11.066 -7.297 -3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -11.204 -5.523 -3.931 1.00 0.00 H new ATOM 561 N CYS A 39 -6.107 -5.270 -7.039 1.00 0.00 N ATOM 562 CA CYS A 39 -4.695 -5.086 -6.789 1.00 0.00 C ATOM 563 C CYS A 39 -4.531 -4.449 -5.414 1.00 0.00 C ATOM 564 O CYS A 39 -4.949 -3.312 -5.198 1.00 0.00 O ATOM 565 CB CYS A 39 -4.066 -4.187 -7.858 1.00 0.00 C ATOM 566 SG CYS A 39 -4.730 -4.416 -9.546 1.00 0.00 S ATOM 0 H CYS A 39 -6.537 -4.539 -7.605 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.191 -6.052 -6.823 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.208 -3.146 -7.566 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.991 -4.369 -7.878 1.00 0.00 H new ATOM 571 N HIS A 40 -3.945 -5.177 -4.483 1.00 0.00 N ATOM 572 CA HIS A 40 -3.748 -4.655 -3.139 1.00 0.00 C ATOM 573 C HIS A 40 -2.395 -3.975 -3.055 1.00 0.00 C ATOM 574 O HIS A 40 -1.412 -4.481 -3.598 1.00 0.00 O ATOM 575 CB HIS A 40 -3.863 -5.771 -2.100 1.00 0.00 C ATOM 576 CG HIS A 40 -5.211 -6.430 -2.071 1.00 0.00 C ATOM 577 ND1 HIS A 40 -6.362 -5.780 -1.686 1.00 0.00 N ATOM 578 CD2 HIS A 40 -5.588 -7.686 -2.402 1.00 0.00 C ATOM 579 CE1 HIS A 40 -7.385 -6.606 -1.779 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.946 -7.769 -2.213 1.00 0.00 N ATOM 0 H HIS A 40 -3.598 -6.125 -4.628 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.527 -3.923 -2.923 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.104 -6.526 -2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.647 -5.361 -1.113 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -6.415 -4.809 -1.377 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.941 -8.477 -2.750 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -8.411 -6.369 -1.539 1.00 0.00 H new ATOM 589 N CYS A 41 -2.352 -2.823 -2.404 1.00 0.00 N ATOM 590 CA CYS A 41 -1.118 -2.064 -2.277 1.00 0.00 C ATOM 591 C CYS A 41 -0.195 -2.668 -1.208 1.00 0.00 C ATOM 592 O CYS A 41 -0.040 -3.890 -1.142 1.00 0.00 O ATOM 593 CB CYS A 41 -1.436 -0.599 -1.964 1.00 0.00 C ATOM 594 SG CYS A 41 -2.688 0.140 -3.065 1.00 0.00 S ATOM 0 H CYS A 41 -3.160 -2.392 -1.954 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.586 -2.112 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.784 -0.526 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.518 -0.016 -2.032 1.00 0.00 H new ATOM 599 N ARG A 42 0.420 -1.792 -0.400 1.00 0.00 N ATOM 600 CA ARG A 42 1.355 -2.175 0.670 1.00 0.00 C ATOM 601 C ARG A 42 2.775 -2.320 0.110 1.00 0.00 C ATOM 602 O ARG A 42 3.522 -3.229 0.474 1.00 0.00 O ATOM 603 CB ARG A 42 0.909 -3.460 1.395 1.00 0.00 C ATOM 604 CG ARG A 42 1.656 -3.747 2.691 1.00 0.00 C ATOM 605 CD ARG A 42 1.246 -5.089 3.280 1.00 0.00 C ATOM 606 NE ARG A 42 1.938 -5.393 4.534 1.00 0.00 N ATOM 607 CZ ARG A 42 3.240 -5.681 4.630 1.00 0.00 C ATOM 608 NH1 ARG A 42 4.002 -5.740 3.542 1.00 0.00 N ATOM 609 NH2 ARG A 42 3.773 -5.934 5.818 1.00 0.00 N ATOM 0 H ARG A 42 0.281 -0.784 -0.472 1.00 0.00 H new ATOM 0 HA ARG A 42 1.353 -1.377 1.413 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.156 -3.387 1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.039 -4.306 0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.730 -3.743 2.503 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.455 -2.954 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.170 -5.091 3.454 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.453 -5.877 2.556 1.00 0.00 H new ATOM 0 HE ARG A 42 1.389 -5.384 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.594 -5.565 2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.994 -5.960 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.190 -5.908 6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.766 -6.154 5.895 1.00 0.00 H new ATOM 623 N ASP A 43 3.145 -1.392 -0.766 1.00 0.00 N ATOM 624 CA ASP A 43 4.474 -1.376 -1.364 1.00 0.00 C ATOM 625 C ASP A 43 4.854 0.042 -1.757 1.00 0.00 C ATOM 626 O ASP A 43 4.425 0.564 -2.792 1.00 0.00 O ATOM 627 CB ASP A 43 4.569 -2.311 -2.574 1.00 0.00 C ATOM 628 CG ASP A 43 5.928 -2.259 -3.245 1.00 0.00 C ATOM 629 OD1 ASP A 43 6.951 -2.362 -2.541 1.00 0.00 O ATOM 630 OD2 ASP A 43 5.981 -2.145 -4.486 1.00 0.00 O ATOM 0 H ASP A 43 2.537 -0.635 -1.079 1.00 0.00 H new ATOM 0 HA ASP A 43 5.177 -1.742 -0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.364 -3.333 -2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.800 -2.042 -3.298 1.00 0.00 H new ATOM 635 N LYS A 44 5.656 0.652 -0.902 1.00 0.00 N ATOM 636 CA LYS A 44 6.134 2.013 -1.088 1.00 0.00 C ATOM 637 C LYS A 44 7.140 2.080 -2.235 1.00 0.00 C ATOM 638 O LYS A 44 7.964 1.177 -2.397 1.00 0.00 O ATOM 639 CB LYS A 44 6.771 2.496 0.225 1.00 0.00 C ATOM 640 CG LYS A 44 7.644 3.740 0.109 1.00 0.00 C ATOM 641 CD LYS A 44 6.842 4.975 -0.263 1.00 0.00 C ATOM 642 CE LYS A 44 7.721 6.214 -0.292 1.00 0.00 C ATOM 643 NZ LYS A 44 8.872 6.071 -1.227 1.00 0.00 N ATOM 0 H LYS A 44 5.998 0.212 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 44 5.298 2.662 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 44 5.976 2.697 0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.374 1.686 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.154 3.913 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.416 3.571 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.380 4.831 -1.240 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.034 5.116 0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.121 7.075 -0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.095 6.415 0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.753 5.982 -0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.740 5.222 -1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.927 6.909 -1.840 1.00 0.00 H new ATOM 657 N PHE A 45 7.070 3.155 -3.020 1.00 0.00 N ATOM 658 CA PHE A 45 7.985 3.343 -4.135 1.00 0.00 C ATOM 659 C PHE A 45 9.423 3.302 -3.644 1.00 0.00 C ATOM 660 O PHE A 45 10.263 2.664 -4.312 1.00 0.00 O ATOM 661 CB PHE A 45 7.730 4.672 -4.854 1.00 0.00 C ATOM 662 CG PHE A 45 6.723 4.591 -5.968 1.00 0.00 C ATOM 663 CD1 PHE A 45 5.368 4.521 -5.699 1.00 0.00 C ATOM 664 CD2 PHE A 45 7.138 4.589 -7.290 1.00 0.00 C ATOM 665 CE1 PHE A 45 4.445 4.453 -6.725 1.00 0.00 C ATOM 666 CE2 PHE A 45 6.221 4.519 -8.320 1.00 0.00 C ATOM 667 CZ PHE A 45 4.872 4.451 -8.037 1.00 0.00 C ATOM 668 OXT PHE A 45 9.704 3.901 -2.585 1.00 0.00 O ATOM 0 H PHE A 45 6.389 3.905 -2.901 1.00 0.00 H new ATOM 0 HA PHE A 45 7.813 2.532 -4.843 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.389 5.406 -4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.673 5.039 -5.259 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.027 4.519 -4.674 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.192 4.643 -7.518 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.390 4.401 -6.500 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.559 4.517 -9.346 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.152 4.396 -8.840 1.00 0.00 H new