USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 258 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 41 SER OG : rot 180:sc= 0.697 USER MOD Set 1.2: A 43 ASN : amide:sc= 0.737 X(o=1.4,f=1.4) USER MOD Set 2.1: A 22 CYS SG : rot -162:sc= 1.15 USER MOD Set 2.2: A 25 CYS SG : rot 113:sc= 0.416 USER MOD Set 2.3: A 36 CYS SG : rot 126:sc= -0.19! USER MOD Set 2.4: A 39 CYS SG : rot 33:sc= -0.593 USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= -0.311 (180deg=-1.2!) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0.908 (180deg=0.757) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.69! C(o=-2.7!,f=-10!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS :FLIP no HD1:sc= -0.249 F(o=-1.1,f=-0.25) USER MOD Single : A 42 THR OG1 : rot 7:sc= 1.09 USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.0692 (180deg=-0.329) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.683 -0.764 -0.004 1.00 0.00 N ATOM 310 CA LYS A 19 -0.501 0.083 -0.139 1.00 0.00 C ATOM 311 C LYS A 19 -0.860 1.456 -0.702 1.00 0.00 C ATOM 312 O LYS A 19 -1.970 1.674 -1.193 1.00 0.00 O ATOM 313 CB LYS A 19 0.518 -0.580 -1.063 1.00 0.00 C ATOM 314 CG LYS A 19 0.989 -1.944 -0.594 1.00 0.00 C ATOM 315 CD LYS A 19 1.872 -1.845 0.641 1.00 0.00 C ATOM 316 CE LYS A 19 2.798 -3.048 0.754 1.00 0.00 C ATOM 317 NZ LYS A 19 3.611 -3.253 -0.480 1.00 0.00 N ATOM 0 HA LYS A 19 -0.075 0.213 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.079 -0.681 -2.056 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.383 0.076 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.125 -2.570 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.541 -2.433 -1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.463 -0.931 0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.249 -1.778 1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.463 -2.913 1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.206 -3.942 0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.513 -3.705 -0.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.090 -3.863 -1.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.797 -2.334 -0.930 1.00 0.00 H new ATOM 331 N LYS A 20 0.099 2.371 -0.635 1.00 0.00 N ATOM 332 CA LYS A 20 -0.069 3.715 -1.172 1.00 0.00 C ATOM 333 C LYS A 20 0.723 3.872 -2.453 1.00 0.00 C ATOM 334 O LYS A 20 1.909 3.556 -2.500 1.00 0.00 O ATOM 335 CB LYS A 20 0.412 4.753 -0.166 1.00 0.00 C ATOM 336 CG LYS A 20 -0.037 4.470 1.253 1.00 0.00 C ATOM 337 CD LYS A 20 0.607 5.418 2.241 1.00 0.00 C ATOM 338 CE LYS A 20 2.122 5.323 2.201 1.00 0.00 C ATOM 339 NZ LYS A 20 2.745 6.335 3.092 1.00 0.00 N ATOM 0 H LYS A 20 1.011 2.204 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.129 3.868 -1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.501 4.796 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.046 5.735 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.122 4.559 1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.215 3.443 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.300 6.440 2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.254 5.191 3.247 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.435 4.324 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.472 5.469 1.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.769 6.162 3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.576 7.287 2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.327 6.266 4.042 1.00 0.00 H new ATOM 353 N VAL A 21 0.077 4.384 -3.477 1.00 0.00 N ATOM 354 CA VAL A 21 0.719 4.574 -4.757 1.00 0.00 C ATOM 355 C VAL A 21 1.001 6.055 -4.988 1.00 0.00 C ATOM 356 O VAL A 21 0.127 6.900 -4.813 1.00 0.00 O ATOM 357 CB VAL A 21 -0.137 3.989 -5.910 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.553 4.545 -5.885 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.517 4.250 -7.256 1.00 0.00 C ATOM 0 H VAL A 21 -0.899 4.678 -3.446 1.00 0.00 H new ATOM 0 HA VAL A 21 1.666 4.035 -4.747 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.198 2.911 -5.761 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.127 4.115 -6.706 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.027 4.290 -4.937 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.520 5.629 -5.994 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.102 3.830 -8.049 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.622 5.324 -7.408 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.502 3.783 -7.279 1.00 0.00 H new ATOM 369 N CYS A 22 2.246 6.362 -5.316 1.00 0.00 N ATOM 370 CA CYS A 22 2.652 7.712 -5.669 1.00 0.00 C ATOM 371 C CYS A 22 1.836 8.233 -6.842 1.00 0.00 C ATOM 372 O CYS A 22 1.603 7.513 -7.810 1.00 0.00 O ATOM 373 CB CYS A 22 4.135 7.697 -6.029 1.00 0.00 C ATOM 374 SG CYS A 22 4.790 9.224 -6.778 1.00 0.00 S ATOM 0 H CYS A 22 3.004 5.680 -5.345 1.00 0.00 H new ATOM 0 HA CYS A 22 2.479 8.374 -4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.706 7.485 -5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.313 6.872 -6.719 1.00 0.00 H new ATOM 0 HG CYS A 22 5.916 8.966 -7.375 1.00 0.00 H new ATOM 379 N ARG A 23 1.403 9.482 -6.756 1.00 0.00 N ATOM 380 CA ARG A 23 0.630 10.088 -7.835 1.00 0.00 C ATOM 381 C ARG A 23 1.555 10.653 -8.913 1.00 0.00 C ATOM 382 O ARG A 23 1.099 11.167 -9.931 1.00 0.00 O ATOM 383 CB ARG A 23 -0.287 11.194 -7.295 1.00 0.00 C ATOM 384 CG ARG A 23 0.444 12.449 -6.840 1.00 0.00 C ATOM 385 CD ARG A 23 -0.535 13.549 -6.456 1.00 0.00 C ATOM 386 NE ARG A 23 0.099 14.868 -6.436 1.00 0.00 N ATOM 387 CZ ARG A 23 -0.454 15.953 -5.897 1.00 0.00 C ATOM 388 NH1 ARG A 23 -1.630 15.873 -5.288 1.00 0.00 N ATOM 389 NH2 ARG A 23 0.172 17.119 -5.958 1.00 0.00 N ATOM 0 H ARG A 23 1.571 10.094 -5.957 1.00 0.00 H new ATOM 0 HA ARG A 23 0.010 9.310 -8.280 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.003 11.466 -8.070 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.860 10.797 -6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.082 12.213 -5.988 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.097 12.802 -7.638 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.366 13.557 -7.162 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.954 13.334 -5.473 1.00 0.00 H new ATOM 0 HE ARG A 23 1.021 14.962 -6.861 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.115 14.977 -5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.049 16.707 -4.877 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.080 17.187 -6.419 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.254 17.949 -5.544 1.00 0.00 H new ATOM 403 N LYS A 24 2.857 10.544 -8.687 1.00 0.00 N ATOM 404 CA LYS A 24 3.835 11.134 -9.588 1.00 0.00 C ATOM 405 C LYS A 24 4.517 10.066 -10.443 1.00 0.00 C ATOM 406 O LYS A 24 4.609 10.211 -11.660 1.00 0.00 O ATOM 407 CB LYS A 24 4.848 11.936 -8.789 1.00 0.00 C ATOM 408 CG LYS A 24 4.160 12.887 -7.838 1.00 0.00 C ATOM 409 CD LYS A 24 5.087 13.961 -7.334 1.00 0.00 C ATOM 410 CE LYS A 24 5.396 14.999 -8.401 1.00 0.00 C ATOM 411 NZ LYS A 24 6.157 16.150 -7.846 1.00 0.00 N ATOM 0 H LYS A 24 3.259 10.053 -7.888 1.00 0.00 H new ATOM 0 HA LYS A 24 3.320 11.808 -10.273 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.492 11.259 -8.228 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.490 12.497 -9.468 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.311 13.350 -8.341 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.762 12.327 -6.992 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.637 14.452 -6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.017 13.506 -6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.971 14.536 -9.203 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.465 15.357 -8.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.349 16.837 -8.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.598 16.607 -7.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.057 15.812 -7.449 1.00 0.00 H new ATOM 425 N CYS A 25 4.983 8.994 -9.805 1.00 0.00 N ATOM 426 CA CYS A 25 5.568 7.867 -10.531 1.00 0.00 C ATOM 427 C CYS A 25 4.517 6.807 -10.782 1.00 0.00 C ATOM 428 O CYS A 25 4.487 6.166 -11.832 1.00 0.00 O ATOM 429 CB CYS A 25 6.683 7.177 -9.732 1.00 0.00 C ATOM 430 SG CYS A 25 7.848 8.267 -8.871 1.00 0.00 S ATOM 0 H CYS A 25 4.967 8.882 -8.791 1.00 0.00 H new ATOM 0 HA CYS A 25 5.969 8.280 -11.457 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.220 6.521 -8.995 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.249 6.542 -10.413 1.00 0.00 H new ATOM 0 HG CYS A 25 7.701 8.131 -7.586 1.00 0.00 H new ATOM 435 N GLY A 26 3.650 6.641 -9.799 1.00 0.00 N ATOM 436 CA GLY A 26 2.877 5.429 -9.694 1.00 0.00 C ATOM 437 C GLY A 26 3.595 4.440 -8.799 1.00 0.00 C ATOM 438 O GLY A 26 3.274 3.255 -8.768 1.00 0.00 O ATOM 0 H GLY A 26 3.468 7.329 -9.069 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.890 5.650 -9.289 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.726 4.996 -10.683 1.00 0.00 H new ATOM 442 N ALA A 27 4.586 4.954 -8.070 1.00 0.00 N ATOM 443 CA ALA A 27 5.402 4.149 -7.172 1.00 0.00 C ATOM 444 C ALA A 27 4.610 3.738 -5.946 1.00 0.00 C ATOM 445 O ALA A 27 4.279 4.571 -5.103 1.00 0.00 O ATOM 446 CB ALA A 27 6.654 4.917 -6.757 1.00 0.00 C ATOM 0 H ALA A 27 4.843 5.941 -8.088 1.00 0.00 H new ATOM 0 HA ALA A 27 5.703 3.247 -7.705 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.253 4.301 -6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.240 5.164 -7.643 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.365 5.835 -6.246 1.00 0.00 H new ATOM 452 N LEU A 28 4.308 2.460 -5.855 1.00 0.00 N ATOM 453 CA LEU A 28 3.557 1.937 -4.730 1.00 0.00 C ATOM 454 C LEU A 28 4.497 1.686 -3.563 1.00 0.00 C ATOM 455 O LEU A 28 5.284 0.738 -3.579 1.00 0.00 O ATOM 456 CB LEU A 28 2.831 0.646 -5.113 1.00 0.00 C ATOM 457 CG LEU A 28 2.070 0.702 -6.439 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.882 0.061 -7.554 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.711 0.033 -6.305 1.00 0.00 C ATOM 0 H LEU A 28 4.572 1.760 -6.549 1.00 0.00 H new ATOM 0 HA LEU A 28 2.807 2.672 -4.438 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.561 -0.162 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.129 0.392 -4.319 1.00 0.00 H new ATOM 0 HG LEU A 28 1.910 1.749 -6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.322 0.112 -8.488 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.827 0.593 -7.668 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.080 -0.982 -7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.185 0.083 -7.258 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.846 -1.010 -6.019 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.127 0.546 -5.541 1.00 0.00 H new ATOM 471 N ASN A 29 4.417 2.539 -2.556 1.00 0.00 N ATOM 472 CA ASN A 29 5.325 2.465 -1.430 1.00 0.00 C ATOM 473 C ASN A 29 4.666 1.698 -0.305 1.00 0.00 C ATOM 474 O ASN A 29 3.434 1.629 -0.240 1.00 0.00 O ATOM 475 CB ASN A 29 5.715 3.869 -0.967 1.00 0.00 C ATOM 476 CG ASN A 29 6.617 4.574 -1.964 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.837 4.503 -1.874 1.00 0.00 O ATOM 478 ND2 ASN A 29 6.027 5.250 -2.932 1.00 0.00 N ATOM 0 H ASN A 29 3.731 3.291 -2.497 1.00 0.00 H new ATOM 0 HA ASN A 29 6.234 1.945 -1.733 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.813 4.462 -0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.222 3.804 -0.004 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.589 5.733 -3.633 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.009 5.290 -2.979 1.00 0.00 H new ATOM 485 N PRO A 30 5.454 1.090 0.590 1.00 0.00 N ATOM 486 CA PRO A 30 4.895 0.329 1.693 1.00 0.00 C ATOM 487 C PRO A 30 4.132 1.230 2.646 1.00 0.00 C ATOM 488 O PRO A 30 4.383 2.432 2.718 1.00 0.00 O ATOM 489 CB PRO A 30 6.117 -0.287 2.380 1.00 0.00 C ATOM 490 CG PRO A 30 7.260 0.580 1.984 1.00 0.00 C ATOM 491 CD PRO A 30 6.930 1.104 0.611 1.00 0.00 C ATOM 0 HA PRO A 30 4.180 -0.423 1.360 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.993 -0.306 3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.273 -1.317 2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.392 1.398 2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.192 0.015 1.972 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.325 2.108 0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.350 0.473 -0.172 1.00 0.00 H new ATOM 499 N ILE A 31 3.203 0.644 3.378 1.00 0.00 N ATOM 500 CA ILE A 31 2.396 1.382 4.340 1.00 0.00 C ATOM 501 C ILE A 31 3.275 1.953 5.461 1.00 0.00 C ATOM 502 O ILE A 31 2.840 2.784 6.255 1.00 0.00 O ATOM 503 CB ILE A 31 1.300 0.478 4.950 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.888 -0.534 5.953 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.555 -0.253 3.843 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.692 -1.661 5.327 1.00 0.00 C ATOM 0 H ILE A 31 2.985 -0.351 3.326 1.00 0.00 H new ATOM 0 HA ILE A 31 1.918 2.205 3.809 1.00 0.00 H new ATOM 0 HB ILE A 31 0.605 1.117 5.495 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.527 0.002 6.655 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.072 -0.967 6.531 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.215 -0.888 4.281 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.091 0.473 3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.255 -0.869 3.278 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.064 -2.321 6.110 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.056 -2.228 4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.533 -1.244 4.774 1.00 0.00 H new ATOM 518 N ARG A 32 4.519 1.483 5.510 1.00 0.00 N ATOM 519 CA ARG A 32 5.480 1.919 6.511 1.00 0.00 C ATOM 520 C ARG A 32 6.268 3.130 6.024 1.00 0.00 C ATOM 521 O ARG A 32 6.794 3.899 6.827 1.00 0.00 O ATOM 522 CB ARG A 32 6.439 0.784 6.839 1.00 0.00 C ATOM 523 CG ARG A 32 5.730 -0.507 7.182 1.00 0.00 C ATOM 524 CD ARG A 32 6.708 -1.571 7.629 1.00 0.00 C ATOM 525 NE ARG A 32 7.469 -1.155 8.810 1.00 0.00 N ATOM 526 CZ ARG A 32 8.615 -1.715 9.195 1.00 0.00 C ATOM 527 NH1 ARG A 32 9.132 -2.724 8.505 1.00 0.00 N ATOM 528 NH2 ARG A 32 9.238 -1.268 10.278 1.00 0.00 N ATOM 0 H ARG A 32 4.885 0.791 4.857 1.00 0.00 H new ATOM 0 HA ARG A 32 4.929 2.204 7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.098 0.615 5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.070 1.079 7.677 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.001 -0.325 7.972 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.176 -0.862 6.313 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.167 -2.491 7.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.397 -1.796 6.815 1.00 0.00 H new ATOM 0 HE ARG A 32 7.098 -0.389 9.372 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.652 -3.074 7.676 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.010 -3.149 8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.839 -0.497 10.814 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.115 -1.695 10.574 1.00 0.00 H new ATOM 542 N ALA A 33 6.353 3.288 4.707 1.00 0.00 N ATOM 543 CA ALA A 33 7.061 4.415 4.121 1.00 0.00 C ATOM 544 C ALA A 33 6.232 5.672 4.280 1.00 0.00 C ATOM 545 O ALA A 33 5.021 5.640 4.093 1.00 0.00 O ATOM 546 CB ALA A 33 7.355 4.169 2.652 1.00 0.00 C ATOM 0 H ALA A 33 5.940 2.649 4.028 1.00 0.00 H new ATOM 0 HA ALA A 33 8.012 4.536 4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.885 5.027 2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.973 3.277 2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.419 4.026 2.112 1.00 0.00 H new ATOM 552 N THR A 34 6.872 6.772 4.613 1.00 0.00 N ATOM 553 CA THR A 34 6.150 8.005 4.861 1.00 0.00 C ATOM 554 C THR A 34 5.973 8.799 3.579 1.00 0.00 C ATOM 555 O THR A 34 5.146 9.706 3.505 1.00 0.00 O ATOM 556 CB THR A 34 6.870 8.870 5.908 1.00 0.00 C ATOM 557 OG1 THR A 34 8.197 9.193 5.459 1.00 0.00 O ATOM 558 CG2 THR A 34 6.946 8.137 7.236 1.00 0.00 C ATOM 0 H THR A 34 7.884 6.840 4.718 1.00 0.00 H new ATOM 0 HA THR A 34 5.168 7.733 5.247 1.00 0.00 H new ATOM 0 HB THR A 34 6.303 9.791 6.042 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.645 9.745 6.133 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.458 8.762 7.968 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.938 7.917 7.589 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.496 7.205 7.106 1.00 0.00 H new ATOM 566 N LYS A 35 6.741 8.443 2.562 1.00 0.00 N ATOM 567 CA LYS A 35 6.712 9.166 1.308 1.00 0.00 C ATOM 568 C LYS A 35 7.136 8.266 0.163 1.00 0.00 C ATOM 569 O LYS A 35 7.446 7.094 0.360 1.00 0.00 O ATOM 570 CB LYS A 35 7.633 10.385 1.381 1.00 0.00 C ATOM 571 CG LYS A 35 9.100 10.036 1.540 1.00 0.00 C ATOM 572 CD LYS A 35 9.925 11.252 1.919 1.00 0.00 C ATOM 573 CE LYS A 35 11.324 10.852 2.359 1.00 0.00 C ATOM 574 NZ LYS A 35 12.112 12.010 2.860 1.00 0.00 N ATOM 0 H LYS A 35 7.391 7.657 2.584 1.00 0.00 H new ATOM 0 HA LYS A 35 5.691 9.501 1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.507 10.979 0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.325 11.011 2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.211 9.267 2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.478 9.615 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.989 11.931 1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.429 11.795 2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.254 10.097 3.142 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.849 10.394 1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.058 11.688 3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.203 12.720 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.627 12.433 3.677 1.00 0.00 H new ATOM 588 N CYS A 36 7.133 8.829 -1.031 1.00 0.00 N ATOM 589 CA CYS A 36 7.600 8.126 -2.209 1.00 0.00 C ATOM 590 C CYS A 36 9.086 7.857 -2.073 1.00 0.00 C ATOM 591 O CYS A 36 9.845 8.777 -1.816 1.00 0.00 O ATOM 592 CB CYS A 36 7.376 8.990 -3.443 1.00 0.00 C ATOM 593 SG CYS A 36 7.883 8.212 -5.016 1.00 0.00 S ATOM 0 H CYS A 36 6.809 9.779 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 36 7.053 7.188 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.318 9.247 -3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.924 9.924 -3.321 1.00 0.00 H new ATOM 0 HG CYS A 36 6.884 8.225 -5.848 1.00 0.00 H new ATOM 598 N ARG A 37 9.514 6.625 -2.245 1.00 0.00 N ATOM 599 CA ARG A 37 10.944 6.348 -2.220 1.00 0.00 C ATOM 600 C ARG A 37 11.565 6.588 -3.602 1.00 0.00 C ATOM 601 O ARG A 37 12.689 6.181 -3.872 1.00 0.00 O ATOM 602 CB ARG A 37 11.232 4.935 -1.691 1.00 0.00 C ATOM 603 CG ARG A 37 10.683 3.803 -2.536 1.00 0.00 C ATOM 604 CD ARG A 37 10.755 2.471 -1.796 1.00 0.00 C ATOM 605 NE ARG A 37 12.111 2.183 -1.318 1.00 0.00 N ATOM 606 CZ ARG A 37 12.459 1.080 -0.649 1.00 0.00 C ATOM 607 NH1 ARG A 37 11.572 0.117 -0.428 1.00 0.00 N ATOM 608 NH2 ARG A 37 13.709 0.931 -0.219 1.00 0.00 N ATOM 0 H ARG A 37 8.915 5.814 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 37 11.416 7.043 -1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.311 4.811 -1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.819 4.850 -0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.648 4.016 -2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.247 3.735 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.068 2.488 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.426 1.670 -2.458 1.00 0.00 H new ATOM 0 HE ARG A 37 12.838 2.872 -1.509 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.616 0.216 -0.770 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.847 -0.722 0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.401 1.658 -0.400 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.976 0.089 0.292 1.00 0.00 H new ATOM 622 N ARG A 38 10.814 7.273 -4.470 1.00 0.00 N ATOM 623 CA ARG A 38 11.320 7.708 -5.776 1.00 0.00 C ATOM 624 C ARG A 38 11.371 9.237 -5.859 1.00 0.00 C ATOM 625 O ARG A 38 12.350 9.802 -6.337 1.00 0.00 O ATOM 626 CB ARG A 38 10.462 7.162 -6.928 1.00 0.00 C ATOM 627 CG ARG A 38 10.689 5.694 -7.261 1.00 0.00 C ATOM 628 CD ARG A 38 10.143 4.774 -6.183 1.00 0.00 C ATOM 629 NE ARG A 38 10.159 3.375 -6.599 1.00 0.00 N ATOM 630 CZ ARG A 38 9.549 2.395 -5.936 1.00 0.00 C ATOM 631 NH1 ARG A 38 8.867 2.661 -4.828 1.00 0.00 N ATOM 632 NH2 ARG A 38 9.607 1.153 -6.384 1.00 0.00 N ATOM 0 H ARG A 38 9.846 7.540 -4.290 1.00 0.00 H new ATOM 0 HA ARG A 38 12.329 7.307 -5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.411 7.303 -6.677 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.659 7.756 -7.821 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.212 5.460 -8.213 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.756 5.512 -7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.734 4.889 -5.275 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.122 5.068 -5.938 1.00 0.00 H new ATOM 0 HE ARG A 38 10.668 3.134 -7.449 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.809 3.619 -4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 38 8.401 1.907 -4.323 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.120 0.943 -7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.139 0.404 -5.874 1.00 0.00 H new ATOM 646 N CYS A 39 10.314 9.905 -5.390 1.00 0.00 N ATOM 647 CA CYS A 39 10.288 11.372 -5.360 1.00 0.00 C ATOM 648 C CYS A 39 10.780 11.841 -4.017 1.00 0.00 C ATOM 649 O CYS A 39 11.512 12.822 -3.909 1.00 0.00 O ATOM 650 CB CYS A 39 8.874 11.964 -5.514 1.00 0.00 C ATOM 651 SG CYS A 39 7.914 11.446 -6.962 1.00 0.00 S ATOM 0 H CYS A 39 9.471 9.459 -5.028 1.00 0.00 H new ATOM 0 HA CYS A 39 10.908 11.700 -6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.302 11.711 -4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.963 13.050 -5.538 1.00 0.00 H new ATOM 0 HG CYS A 39 8.220 10.220 -7.270 1.00 0.00 H new ATOM 656 N HIS A 40 10.359 11.103 -2.991 1.00 0.00 N ATOM 657 CA HIS A 40 10.420 11.574 -1.625 1.00 0.00 C ATOM 658 C HIS A 40 9.609 12.861 -1.527 1.00 0.00 C ATOM 659 O HIS A 40 10.136 13.923 -1.205 1.00 0.00 O ATOM 660 CB HIS A 40 11.864 11.792 -1.157 1.00 0.00 C ATOM 661 CG HIS A 40 12.738 10.574 -1.264 1.00 0.00 C ATOM 662 ND1 HIS A 40 12.622 9.345 -0.706 1.00 0.00 N flip ATOM 663 CD2 HIS A 40 13.896 10.539 -2.011 1.00 0.00 C flip ATOM 664 CE1 HIS A 40 13.696 8.605 -1.125 1.00 0.00 C flip ATOM 665 NE2 HIS A 40 14.449 9.346 -1.912 1.00 0.00 N flip ATOM 0 H HIS A 40 9.969 10.166 -3.092 1.00 0.00 H new ATOM 0 HA HIS A 40 9.998 10.816 -0.965 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.307 12.596 -1.745 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.851 12.126 -0.119 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.290 11.362 -2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.894 7.579 -0.854 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.312 9.048 -2.367 1.00 0.00 H new ATOM 674 N SER A 41 8.319 12.750 -1.851 1.00 0.00 N ATOM 675 CA SER A 41 7.458 13.922 -1.995 1.00 0.00 C ATOM 676 C SER A 41 6.225 13.838 -1.094 1.00 0.00 C ATOM 677 O SER A 41 5.405 14.750 -1.073 1.00 0.00 O ATOM 678 CB SER A 41 7.027 14.048 -3.464 1.00 0.00 C ATOM 679 OG SER A 41 6.275 15.220 -3.693 1.00 0.00 O ATOM 0 H SER A 41 7.849 11.860 -2.018 1.00 0.00 H new ATOM 0 HA SER A 41 8.023 14.802 -1.690 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.910 14.053 -4.102 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.436 13.177 -3.745 1.00 0.00 H new ATOM 0 HG SER A 41 6.020 15.266 -4.638 1.00 0.00 H new ATOM 685 N THR A 42 6.116 12.747 -0.341 1.00 0.00 N ATOM 686 CA THR A 42 4.949 12.472 0.514 1.00 0.00 C ATOM 687 C THR A 42 3.620 12.603 -0.247 1.00 0.00 C ATOM 688 O THR A 42 2.572 12.833 0.354 1.00 0.00 O ATOM 689 CB THR A 42 4.919 13.373 1.779 1.00 0.00 C ATOM 690 OG1 THR A 42 4.829 14.763 1.431 1.00 0.00 O ATOM 691 CG2 THR A 42 6.163 13.145 2.623 1.00 0.00 C ATOM 0 H THR A 42 6.833 12.022 -0.302 1.00 0.00 H new ATOM 0 HA THR A 42 5.060 11.435 0.832 1.00 0.00 H new ATOM 0 HB THR A 42 4.033 13.101 2.353 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.699 14.850 0.464 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.126 13.784 3.505 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.206 12.101 2.933 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.050 13.387 2.037 1.00 0.00 H new ATOM 699 N ASN A 43 3.659 12.423 -1.565 1.00 0.00 N ATOM 700 CA ASN A 43 2.449 12.490 -2.371 1.00 0.00 C ATOM 701 C ASN A 43 2.034 11.100 -2.817 1.00 0.00 C ATOM 702 O ASN A 43 2.260 10.695 -3.961 1.00 0.00 O ATOM 703 CB ASN A 43 2.617 13.408 -3.589 1.00 0.00 C ATOM 704 CG ASN A 43 2.427 14.876 -3.245 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.297 15.359 -3.159 1.00 0.00 O ATOM 706 ND2 ASN A 43 3.520 15.604 -3.081 1.00 0.00 N ATOM 0 H ASN A 43 4.511 12.231 -2.092 1.00 0.00 H new ATOM 0 HA ASN A 43 1.666 12.917 -1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.610 13.264 -4.014 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.898 13.122 -4.357 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.443 16.600 -2.876 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.439 15.169 -3.160 1.00 0.00 H new ATOM 713 N LEU A 44 1.469 10.355 -1.883 1.00 0.00 N ATOM 714 CA LEU A 44 1.009 9.004 -2.149 1.00 0.00 C ATOM 715 C LEU A 44 -0.473 8.896 -1.828 1.00 0.00 C ATOM 716 O LEU A 44 -0.996 9.663 -1.020 1.00 0.00 O ATOM 717 CB LEU A 44 1.779 7.997 -1.291 1.00 0.00 C ATOM 718 CG LEU A 44 3.282 8.246 -1.160 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.902 7.248 -0.194 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.961 8.163 -2.514 1.00 0.00 C ATOM 0 H LEU A 44 1.317 10.668 -0.924 1.00 0.00 H new ATOM 0 HA LEU A 44 1.180 8.782 -3.202 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.343 7.991 -0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.630 7.002 -1.710 1.00 0.00 H new ATOM 0 HG LEU A 44 3.429 9.251 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.972 7.438 -0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.438 7.354 0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.741 6.235 -0.564 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.030 8.343 -2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.805 7.172 -2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.537 8.914 -3.180 1.00 0.00 H new ATOM 732 N ARG A 45 -1.143 7.947 -2.451 1.00 0.00 N ATOM 733 CA ARG A 45 -2.541 7.688 -2.155 1.00 0.00 C ATOM 734 C ARG A 45 -2.743 6.202 -1.917 1.00 0.00 C ATOM 735 O ARG A 45 -2.386 5.376 -2.757 1.00 0.00 O ATOM 736 CB ARG A 45 -3.457 8.171 -3.288 1.00 0.00 C ATOM 737 CG ARG A 45 -3.121 7.576 -4.645 1.00 0.00 C ATOM 738 CD ARG A 45 -2.354 8.563 -5.506 1.00 0.00 C ATOM 739 NE ARG A 45 -1.753 7.923 -6.674 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.197 8.070 -7.922 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.323 8.731 -8.158 1.00 0.00 N ATOM 742 NH2 ARG A 45 -1.530 7.524 -8.932 1.00 0.00 N ATOM 0 H ARG A 45 -0.743 7.341 -3.167 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.808 8.244 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.489 7.923 -3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.397 9.257 -3.353 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.529 6.671 -4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.040 7.284 -5.154 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.026 9.356 -5.834 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.573 9.033 -4.909 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.941 7.325 -6.524 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.853 9.129 -7.383 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.659 8.841 -9.115 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.678 6.992 -8.753 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.869 7.636 -9.887 1.00 0.00 H new ATOM 756 N LEU A 46 -3.276 5.861 -0.762 1.00 0.00 N ATOM 757 CA LEU A 46 -3.566 4.476 -0.455 1.00 0.00 C ATOM 758 C LEU A 46 -4.862 4.087 -1.149 1.00 0.00 C ATOM 759 O LEU A 46 -5.823 4.860 -1.149 1.00 0.00 O ATOM 760 CB LEU A 46 -3.653 4.278 1.058 1.00 0.00 C ATOM 761 CG LEU A 46 -3.407 2.849 1.541 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.613 2.863 2.832 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.722 2.109 1.734 1.00 0.00 C ATOM 0 H LEU A 46 -3.516 6.521 -0.023 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.766 3.831 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.928 4.936 1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.641 4.593 1.394 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.831 2.323 0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.444 1.839 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.654 3.353 2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.169 3.407 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.521 1.094 2.078 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.328 2.630 2.475 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.261 2.071 0.787 1.00 0.00 H new ATOM 775 N LYS A 47 -4.871 2.920 -1.778 1.00 0.00 N ATOM 776 CA LYS A 47 -6.021 2.484 -2.559 1.00 0.00 C ATOM 777 C LYS A 47 -7.273 2.415 -1.698 1.00 0.00 C ATOM 778 O LYS A 47 -7.226 1.988 -0.545 1.00 0.00 O ATOM 779 CB LYS A 47 -5.747 1.137 -3.227 1.00 0.00 C ATOM 780 CG LYS A 47 -4.716 1.225 -4.340 1.00 0.00 C ATOM 781 CD LYS A 47 -4.514 -0.115 -5.023 1.00 0.00 C ATOM 782 CE LYS A 47 -3.616 0.017 -6.242 1.00 0.00 C ATOM 783 NZ LYS A 47 -4.229 0.869 -7.297 1.00 0.00 N ATOM 0 H LYS A 47 -4.095 2.258 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.192 3.223 -3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.402 0.428 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.679 0.743 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.036 1.964 -5.075 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.767 1.572 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.074 -0.822 -4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.480 -0.522 -5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.659 0.444 -5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.410 -0.973 -6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.741 0.707 -8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.235 0.626 -7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.139 1.870 -7.030 1.00 0.00 H new