USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 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 22 CYS SG : rot -153:sc= 0.3! USER MOD Set 1.2: A 25 CYS SG : rot 130:sc= 0.441 USER MOD Set 1.3: A 36 CYS SG : rot 142:sc= 0.165! USER MOD Set 1.4: A 39 CYS SG : rot -38:sc= 0.58 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.483 (180deg=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 1.09 (180deg=0.981) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -5.19! C(o=-5.2!,f=-13!) USER MOD Single : A 34 THR OG1 : rot -20:sc= 0.173 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.841 K(o=-0.84,f=-0.2) USER MOD Single : A 41 SER OG : rot 180:sc= -0.068 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.005 USER MOD Single : A 43 ASN : amide:sc= -3.65! C(o=-3.7!,f=-2.9!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.759 -0.300 0.166 1.00 0.00 N ATOM 310 CA LYS A 19 -0.558 0.486 -0.063 1.00 0.00 C ATOM 311 C LYS A 19 -0.902 1.828 -0.695 1.00 0.00 C ATOM 312 O LYS A 19 -1.969 2.002 -1.291 1.00 0.00 O ATOM 313 CB LYS A 19 0.420 -0.258 -0.962 1.00 0.00 C ATOM 314 CG LYS A 19 0.782 -1.646 -0.469 1.00 0.00 C ATOM 315 CD LYS A 19 1.624 -1.603 0.801 1.00 0.00 C ATOM 316 CE LYS A 19 2.582 -2.786 0.862 1.00 0.00 C ATOM 317 NZ LYS A 19 3.355 -2.950 -0.399 1.00 0.00 N ATOM 0 HA LYS A 19 -0.089 0.655 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.011 -0.340 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.332 0.332 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.130 -2.212 -0.280 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.330 -2.176 -1.249 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.189 -0.671 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.972 -1.613 1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.273 -2.649 1.694 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.019 -3.697 1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.295 -3.338 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.850 -3.601 -1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.460 -2.026 -0.864 1.00 0.00 H new ATOM 331 N LYS A 20 0.015 2.767 -0.557 1.00 0.00 N ATOM 332 CA LYS A 20 -0.152 4.104 -1.111 1.00 0.00 C ATOM 333 C LYS A 20 0.645 4.250 -2.390 1.00 0.00 C ATOM 334 O LYS A 20 1.827 3.918 -2.434 1.00 0.00 O ATOM 335 CB LYS A 20 0.321 5.148 -0.109 1.00 0.00 C ATOM 336 CG LYS A 20 -0.169 4.884 1.300 1.00 0.00 C ATOM 337 CD LYS A 20 0.529 5.771 2.307 1.00 0.00 C ATOM 338 CE LYS A 20 2.028 5.542 2.302 1.00 0.00 C ATOM 339 NZ LYS A 20 2.708 6.460 3.245 1.00 0.00 N ATOM 0 H LYS A 20 0.895 2.629 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.210 4.255 -1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.411 5.176 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.023 6.132 -0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.245 5.053 1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.002 3.838 1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.319 6.816 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.133 5.574 3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.243 4.509 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.419 5.693 1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.718 6.216 3.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.606 7.439 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.279 6.369 4.188 1.00 0.00 H new ATOM 353 N VAL A 21 0.005 4.765 -3.418 1.00 0.00 N ATOM 354 CA VAL A 21 0.655 4.951 -4.697 1.00 0.00 C ATOM 355 C VAL A 21 0.940 6.432 -4.939 1.00 0.00 C ATOM 356 O VAL A 21 0.063 7.276 -4.794 1.00 0.00 O ATOM 357 CB VAL A 21 -0.192 4.351 -5.848 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.619 4.870 -5.815 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.447 4.632 -7.197 1.00 0.00 C ATOM 0 H VAL A 21 -0.970 5.064 -3.392 1.00 0.00 H new ATOM 0 HA VAL A 21 1.606 4.418 -4.677 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.225 3.271 -5.702 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.185 4.429 -6.635 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.083 4.599 -4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.614 5.955 -5.919 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.167 4.200 -7.987 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.525 5.709 -7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.442 4.188 -7.228 1.00 0.00 H new ATOM 369 N CYS A 22 2.189 6.735 -5.250 1.00 0.00 N ATOM 370 CA CYS A 22 2.620 8.088 -5.575 1.00 0.00 C ATOM 371 C CYS A 22 1.851 8.616 -6.777 1.00 0.00 C ATOM 372 O CYS A 22 1.695 7.908 -7.768 1.00 0.00 O ATOM 373 CB CYS A 22 4.120 8.042 -5.873 1.00 0.00 C ATOM 374 SG CYS A 22 4.896 9.571 -6.500 1.00 0.00 S ATOM 0 H CYS A 22 2.940 6.045 -5.285 1.00 0.00 H new ATOM 0 HA CYS A 22 2.423 8.759 -4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.637 7.752 -4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.295 7.251 -6.602 1.00 0.00 H new ATOM 0 HG CYS A 22 5.941 9.267 -7.211 1.00 0.00 H new ATOM 379 N ARG A 23 1.354 9.843 -6.697 1.00 0.00 N ATOM 380 CA ARG A 23 0.653 10.428 -7.839 1.00 0.00 C ATOM 381 C ARG A 23 1.630 11.111 -8.790 1.00 0.00 C ATOM 382 O ARG A 23 1.229 11.676 -9.807 1.00 0.00 O ATOM 383 CB ARG A 23 -0.443 11.407 -7.403 1.00 0.00 C ATOM 384 CG ARG A 23 0.034 12.545 -6.529 1.00 0.00 C ATOM 385 CD ARG A 23 -1.019 13.638 -6.429 1.00 0.00 C ATOM 386 NE ARG A 23 -1.169 14.357 -7.693 1.00 0.00 N ATOM 387 CZ ARG A 23 -1.577 15.621 -7.791 1.00 0.00 C ATOM 388 NH1 ARG A 23 -1.933 16.299 -6.707 1.00 0.00 N ATOM 389 NH2 ARG A 23 -1.632 16.200 -8.983 1.00 0.00 N ATOM 0 H ARG A 23 1.419 10.443 -5.875 1.00 0.00 H new ATOM 0 HA ARG A 23 0.168 9.607 -8.367 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.913 11.824 -8.294 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.213 10.853 -6.866 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.268 12.169 -5.533 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.955 12.960 -6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.975 13.198 -6.144 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.743 14.339 -5.641 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.947 13.859 -8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.895 15.852 -5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.244 17.267 -6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.363 15.678 -9.817 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.943 17.168 -9.066 1.00 0.00 H new ATOM 403 N LYS A 24 2.915 11.054 -8.456 1.00 0.00 N ATOM 404 CA LYS A 24 3.950 11.607 -9.314 1.00 0.00 C ATOM 405 C LYS A 24 4.517 10.516 -10.220 1.00 0.00 C ATOM 406 O LYS A 24 4.572 10.681 -11.438 1.00 0.00 O ATOM 407 CB LYS A 24 5.071 12.230 -8.476 1.00 0.00 C ATOM 408 CG LYS A 24 4.582 13.219 -7.427 1.00 0.00 C ATOM 409 CD LYS A 24 3.942 14.449 -8.052 1.00 0.00 C ATOM 410 CE LYS A 24 4.943 15.247 -8.871 1.00 0.00 C ATOM 411 NZ LYS A 24 4.354 16.500 -9.412 1.00 0.00 N ATOM 0 H LYS A 24 3.262 10.630 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 24 3.506 12.388 -9.931 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.625 11.434 -7.979 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.769 12.737 -9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.860 12.727 -6.775 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.420 13.526 -6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.112 14.144 -8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.526 15.082 -7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.805 15.491 -8.250 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.307 14.633 -9.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.072 17.011 -9.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.547 16.268 -10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.030 17.099 -8.626 1.00 0.00 H new ATOM 425 N CYS A 25 4.928 9.397 -9.623 1.00 0.00 N ATOM 426 CA CYS A 25 5.474 8.280 -10.393 1.00 0.00 C ATOM 427 C CYS A 25 4.394 7.253 -10.677 1.00 0.00 C ATOM 428 O CYS A 25 4.308 6.696 -11.770 1.00 0.00 O ATOM 429 CB CYS A 25 6.587 7.545 -9.634 1.00 0.00 C ATOM 430 SG CYS A 25 7.801 8.597 -8.787 1.00 0.00 S ATOM 0 H CYS A 25 4.894 9.241 -8.616 1.00 0.00 H new ATOM 0 HA CYS A 25 5.871 8.712 -11.312 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.125 6.890 -8.895 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.119 6.905 -10.338 1.00 0.00 H new ATOM 0 HG CYS A 25 7.928 8.206 -7.554 1.00 0.00 H new ATOM 435 N GLY A 26 3.566 7.018 -9.674 1.00 0.00 N ATOM 436 CA GLY A 26 2.731 5.841 -9.669 1.00 0.00 C ATOM 437 C GLY A 26 3.394 4.732 -8.878 1.00 0.00 C ATOM 438 O GLY A 26 3.072 3.556 -9.038 1.00 0.00 O ATOM 0 H GLY A 26 3.458 7.624 -8.861 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.760 6.077 -9.234 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.550 5.510 -10.692 1.00 0.00 H new ATOM 442 N ALA A 27 4.331 5.130 -8.022 1.00 0.00 N ATOM 443 CA ALA A 27 5.093 4.194 -7.211 1.00 0.00 C ATOM 444 C ALA A 27 4.341 3.845 -5.940 1.00 0.00 C ATOM 445 O ALA A 27 4.023 4.725 -5.140 1.00 0.00 O ATOM 446 CB ALA A 27 6.459 4.779 -6.868 1.00 0.00 C ATOM 0 H ALA A 27 4.581 6.108 -7.874 1.00 0.00 H new ATOM 0 HA ALA A 27 5.235 3.281 -7.789 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.018 4.067 -6.261 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.009 4.982 -7.787 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.328 5.707 -6.311 1.00 0.00 H new ATOM 452 N LEU A 28 4.061 2.569 -5.760 1.00 0.00 N ATOM 453 CA LEU A 28 3.345 2.108 -4.587 1.00 0.00 C ATOM 454 C LEU A 28 4.329 1.815 -3.464 1.00 0.00 C ATOM 455 O LEU A 28 5.190 0.940 -3.587 1.00 0.00 O ATOM 456 CB LEU A 28 2.519 0.862 -4.918 1.00 0.00 C ATOM 457 CG LEU A 28 1.639 0.986 -6.165 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.317 0.357 -7.372 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.277 0.356 -5.926 1.00 0.00 C ATOM 0 H LEU A 28 4.320 1.830 -6.414 1.00 0.00 H new ATOM 0 HA LEU A 28 2.661 2.891 -4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.197 0.019 -5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.883 0.628 -4.064 1.00 0.00 H new ATOM 0 HG LEU A 28 1.494 2.046 -6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.672 0.458 -8.245 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.265 0.861 -7.561 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.501 -0.700 -7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.332 0.455 -6.824 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.402 -0.700 -5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.217 0.861 -5.095 1.00 0.00 H new ATOM 471 N ASN A 29 4.207 2.555 -2.376 1.00 0.00 N ATOM 472 CA ASN A 29 5.136 2.436 -1.273 1.00 0.00 C ATOM 473 C ASN A 29 4.475 1.708 -0.124 1.00 0.00 C ATOM 474 O ASN A 29 3.242 1.661 -0.048 1.00 0.00 O ATOM 475 CB ASN A 29 5.605 3.822 -0.829 1.00 0.00 C ATOM 476 CG ASN A 29 6.461 4.495 -1.878 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.676 4.377 -1.866 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.836 5.196 -2.803 1.00 0.00 N ATOM 0 H ASN A 29 3.470 3.246 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 29 6.006 1.865 -1.597 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.738 4.446 -0.614 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.171 3.733 0.098 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.369 5.660 -3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.819 5.274 -2.784 1.00 0.00 H new ATOM 485 N PRO A 30 5.260 1.108 0.783 1.00 0.00 N ATOM 486 CA PRO A 30 4.692 0.433 1.937 1.00 0.00 C ATOM 487 C PRO A 30 3.977 1.425 2.837 1.00 0.00 C ATOM 488 O PRO A 30 4.303 2.610 2.848 1.00 0.00 O ATOM 489 CB PRO A 30 5.899 -0.186 2.649 1.00 0.00 C ATOM 490 CG PRO A 30 7.079 0.578 2.157 1.00 0.00 C ATOM 491 CD PRO A 30 6.737 1.044 0.766 1.00 0.00 C ATOM 0 HA PRO A 30 3.950 -0.316 1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.801 -0.105 3.732 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.992 -1.247 2.416 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.292 1.425 2.809 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.971 -0.049 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.179 2.016 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.101 0.350 0.008 1.00 0.00 H new ATOM 499 N ILE A 31 3.000 0.941 3.584 1.00 0.00 N ATOM 500 CA ILE A 31 2.238 1.784 4.498 1.00 0.00 C ATOM 501 C ILE A 31 3.155 2.363 5.586 1.00 0.00 C ATOM 502 O ILE A 31 2.787 3.292 6.300 1.00 0.00 O ATOM 503 CB ILE A 31 1.079 0.991 5.155 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.588 0.073 6.274 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.347 0.166 4.106 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.419 -1.096 5.785 1.00 0.00 C ATOM 0 H ILE A 31 2.712 -0.037 3.577 1.00 0.00 H new ATOM 0 HA ILE A 31 1.811 2.602 3.918 1.00 0.00 H new ATOM 0 HB ILE A 31 0.392 1.713 5.596 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.184 0.663 6.970 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.734 -0.310 6.832 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.465 -0.387 4.579 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.061 0.828 3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.042 -0.535 3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.740 -1.696 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.821 -1.711 5.113 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.294 -0.723 5.253 1.00 0.00 H new ATOM 518 N ARG A 32 4.353 1.788 5.690 1.00 0.00 N ATOM 519 CA ARG A 32 5.357 2.218 6.657 1.00 0.00 C ATOM 520 C ARG A 32 6.182 3.378 6.108 1.00 0.00 C ATOM 521 O ARG A 32 6.703 4.200 6.866 1.00 0.00 O ATOM 522 CB ARG A 32 6.287 1.052 6.988 1.00 0.00 C ATOM 523 CG ARG A 32 5.574 -0.202 7.470 1.00 0.00 C ATOM 524 CD ARG A 32 5.111 -0.081 8.917 1.00 0.00 C ATOM 525 NE ARG A 32 3.986 0.842 9.086 1.00 0.00 N ATOM 526 CZ ARG A 32 4.042 1.973 9.798 1.00 0.00 C ATOM 527 NH1 ARG A 32 5.191 2.378 10.330 1.00 0.00 N ATOM 528 NH2 ARG A 32 2.945 2.703 9.965 1.00 0.00 N ATOM 0 H ARG A 32 4.653 1.009 5.104 1.00 0.00 H new ATOM 0 HA ARG A 32 4.841 2.551 7.558 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.871 0.805 6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.992 1.372 7.755 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.713 -0.397 6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.243 -1.057 7.375 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.823 -1.066 9.283 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.945 0.256 9.532 1.00 0.00 H new ATOM 0 HE ARG A 32 3.103 0.607 8.632 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.038 1.825 10.196 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.226 3.242 10.872 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.063 2.401 9.551 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.984 3.566 10.507 1.00 0.00 H new ATOM 542 N ALA A 33 6.309 3.431 4.784 1.00 0.00 N ATOM 543 CA ALA A 33 7.057 4.492 4.122 1.00 0.00 C ATOM 544 C ALA A 33 6.277 5.780 4.186 1.00 0.00 C ATOM 545 O ALA A 33 5.143 5.839 3.734 1.00 0.00 O ATOM 546 CB ALA A 33 7.333 4.142 2.674 1.00 0.00 C ATOM 0 H ALA A 33 5.900 2.747 4.147 1.00 0.00 H new ATOM 0 HA ALA A 33 8.010 4.609 4.638 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.892 4.951 2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.916 3.222 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.389 4.000 2.148 1.00 0.00 H new ATOM 552 N THR A 34 6.880 6.807 4.739 1.00 0.00 N ATOM 553 CA THR A 34 6.191 8.064 4.921 1.00 0.00 C ATOM 554 C THR A 34 6.089 8.845 3.604 1.00 0.00 C ATOM 555 O THR A 34 5.282 9.771 3.481 1.00 0.00 O ATOM 556 CB THR A 34 6.880 8.913 6.009 1.00 0.00 C ATOM 557 OG1 THR A 34 6.167 10.139 6.224 1.00 0.00 O ATOM 558 CG2 THR A 34 8.324 9.198 5.628 1.00 0.00 C ATOM 0 H THR A 34 7.845 6.797 5.070 1.00 0.00 H new ATOM 0 HA THR A 34 5.177 7.840 5.251 1.00 0.00 H new ATOM 0 HB THR A 34 6.873 8.345 6.940 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.603 10.330 5.446 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.794 9.798 6.407 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.864 8.257 5.519 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.351 9.743 4.685 1.00 0.00 H new ATOM 566 N LYS A 35 6.885 8.452 2.613 1.00 0.00 N ATOM 567 CA LYS A 35 6.848 9.096 1.314 1.00 0.00 C ATOM 568 C LYS A 35 7.293 8.129 0.226 1.00 0.00 C ATOM 569 O LYS A 35 7.632 6.980 0.498 1.00 0.00 O ATOM 570 CB LYS A 35 7.729 10.354 1.297 1.00 0.00 C ATOM 571 CG LYS A 35 9.224 10.085 1.289 1.00 0.00 C ATOM 572 CD LYS A 35 10.015 11.370 1.467 1.00 0.00 C ATOM 573 CE LYS A 35 11.397 11.093 2.037 1.00 0.00 C ATOM 574 NZ LYS A 35 12.169 12.342 2.285 1.00 0.00 N ATOM 0 H LYS A 35 7.560 7.692 2.690 1.00 0.00 H new ATOM 0 HA LYS A 35 5.819 9.396 1.118 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.476 10.946 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.488 10.961 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.475 9.387 2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.505 9.609 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.110 11.877 0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.474 12.044 2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.298 10.539 2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.951 10.457 1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.103 12.101 2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.288 12.860 1.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.655 12.939 2.964 1.00 0.00 H new ATOM 588 N CYS A 36 7.273 8.615 -0.999 1.00 0.00 N ATOM 589 CA CYS A 36 7.688 7.852 -2.162 1.00 0.00 C ATOM 590 C CYS A 36 9.168 7.517 -2.086 1.00 0.00 C ATOM 591 O CYS A 36 9.992 8.394 -1.861 1.00 0.00 O ATOM 592 CB CYS A 36 7.414 8.697 -3.383 1.00 0.00 C ATOM 593 SG CYS A 36 7.836 7.960 -4.987 1.00 0.00 S ATOM 0 H CYS A 36 6.965 9.562 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 36 7.137 6.912 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.354 8.950 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.964 9.632 -3.282 1.00 0.00 H new ATOM 0 HG CYS A 36 6.933 8.284 -5.864 1.00 0.00 H new ATOM 598 N ARG A 37 9.509 6.259 -2.274 1.00 0.00 N ATOM 599 CA ARG A 37 10.911 5.864 -2.292 1.00 0.00 C ATOM 600 C ARG A 37 11.489 5.996 -3.697 1.00 0.00 C ATOM 601 O ARG A 37 12.621 5.596 -3.954 1.00 0.00 O ATOM 602 CB ARG A 37 11.087 4.439 -1.760 1.00 0.00 C ATOM 603 CG ARG A 37 10.305 3.385 -2.529 1.00 0.00 C ATOM 604 CD ARG A 37 10.419 2.018 -1.877 1.00 0.00 C ATOM 605 NE ARG A 37 11.779 1.489 -1.971 1.00 0.00 N ATOM 606 CZ ARG A 37 12.370 0.750 -1.032 1.00 0.00 C ATOM 607 NH1 ARG A 37 11.739 0.478 0.104 1.00 0.00 N ATOM 608 NH2 ARG A 37 13.600 0.290 -1.227 1.00 0.00 N ATOM 0 H ARG A 37 8.846 5.496 -2.415 1.00 0.00 H new ATOM 0 HA ARG A 37 11.461 6.536 -1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.146 4.181 -1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.779 4.413 -0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.256 3.677 -2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.674 3.332 -3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.127 2.088 -0.829 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.725 1.327 -2.356 1.00 0.00 H new ATOM 0 HE ARG A 37 12.313 1.700 -2.814 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.797 0.835 0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.197 -0.088 0.819 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.092 0.502 -2.095 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.053 -0.275 -0.509 1.00 0.00 H new ATOM 622 N ARG A 38 10.699 6.565 -4.602 1.00 0.00 N ATOM 623 CA ARG A 38 11.138 6.784 -5.976 1.00 0.00 C ATOM 624 C ARG A 38 11.526 8.244 -6.196 1.00 0.00 C ATOM 625 O ARG A 38 12.578 8.527 -6.767 1.00 0.00 O ATOM 626 CB ARG A 38 10.054 6.355 -6.978 1.00 0.00 C ATOM 627 CG ARG A 38 10.062 4.867 -7.326 1.00 0.00 C ATOM 628 CD ARG A 38 10.036 3.985 -6.086 1.00 0.00 C ATOM 629 NE ARG A 38 9.773 2.580 -6.399 1.00 0.00 N ATOM 630 CZ ARG A 38 10.700 1.711 -6.809 1.00 0.00 C ATOM 631 NH1 ARG A 38 11.959 2.097 -6.982 1.00 0.00 N ATOM 632 NH2 ARG A 38 10.363 0.449 -7.037 1.00 0.00 N ATOM 0 H ARG A 38 9.750 6.883 -4.408 1.00 0.00 H new ATOM 0 HA ARG A 38 12.019 6.166 -6.147 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.077 6.614 -6.569 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.178 6.930 -7.896 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.199 4.637 -7.951 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.951 4.638 -7.914 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.992 4.065 -5.568 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.271 4.350 -5.401 1.00 0.00 H new ATOM 0 HE ARG A 38 8.816 2.241 -6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.225 3.065 -6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.660 1.425 -7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.399 0.146 -6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.068 -0.218 -7.350 1.00 0.00 H new ATOM 646 N CYS A 39 10.698 9.176 -5.728 1.00 0.00 N ATOM 647 CA CYS A 39 11.038 10.597 -5.839 1.00 0.00 C ATOM 648 C CYS A 39 11.093 11.275 -4.475 1.00 0.00 C ATOM 649 O CYS A 39 11.480 12.442 -4.388 1.00 0.00 O ATOM 650 CB CYS A 39 10.081 11.365 -6.781 1.00 0.00 C ATOM 651 SG CYS A 39 8.313 11.372 -6.303 1.00 0.00 S ATOM 0 H CYS A 39 9.804 8.981 -5.277 1.00 0.00 H new ATOM 0 HA CYS A 39 12.034 10.632 -6.281 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.422 12.398 -6.849 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.165 10.936 -7.779 1.00 0.00 H new ATOM 0 HG CYS A 39 7.991 10.211 -5.814 1.00 0.00 H new ATOM 656 N HIS A 40 10.723 10.550 -3.408 1.00 0.00 N ATOM 657 CA HIS A 40 10.720 11.113 -2.067 1.00 0.00 C ATOM 658 C HIS A 40 9.752 12.272 -2.002 1.00 0.00 C ATOM 659 O HIS A 40 10.131 13.435 -1.881 1.00 0.00 O ATOM 660 CB HIS A 40 12.108 11.541 -1.594 1.00 0.00 C ATOM 661 CG HIS A 40 13.057 10.408 -1.356 1.00 0.00 C ATOM 662 ND1 HIS A 40 14.376 10.432 -1.736 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.875 9.230 -0.721 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.965 9.319 -1.348 1.00 0.00 C ATOM 665 NE2 HIS A 40 14.078 8.566 -0.723 1.00 0.00 N ATOM 0 H HIS A 40 10.424 9.576 -3.457 1.00 0.00 H new ATOM 0 HA HIS A 40 10.397 10.325 -1.387 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.541 12.211 -2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.004 12.112 -0.671 1.00 0.00 H new ATOM 0 HD2 HIS A 40 11.951 8.874 -0.290 1.00 0.00 H new ATOM 0 HE1 HIS A 40 16.001 9.065 -1.514 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.255 7.649 -0.312 1.00 0.00 H new ATOM 674 N SER A 41 8.497 11.919 -2.104 1.00 0.00 N ATOM 675 CA SER A 41 7.420 12.861 -2.098 1.00 0.00 C ATOM 676 C SER A 41 6.299 12.237 -1.316 1.00 0.00 C ATOM 677 O SER A 41 6.014 11.048 -1.474 1.00 0.00 O ATOM 678 CB SER A 41 6.967 13.186 -3.526 1.00 0.00 C ATOM 679 OG SER A 41 5.887 14.101 -3.520 1.00 0.00 O ATOM 0 H SER A 41 8.194 10.949 -2.195 1.00 0.00 H new ATOM 0 HA SER A 41 7.735 13.801 -1.645 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.801 13.606 -4.089 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.669 12.269 -4.034 1.00 0.00 H new ATOM 0 HG SER A 41 5.617 14.294 -4.442 1.00 0.00 H new ATOM 685 N THR A 42 5.694 13.008 -0.454 1.00 0.00 N ATOM 686 CA THR A 42 4.652 12.499 0.395 1.00 0.00 C ATOM 687 C THR A 42 3.306 12.607 -0.306 1.00 0.00 C ATOM 688 O THR A 42 2.245 12.506 0.313 1.00 0.00 O ATOM 689 CB THR A 42 4.658 13.257 1.729 1.00 0.00 C ATOM 690 OG1 THR A 42 4.606 14.671 1.487 1.00 0.00 O ATOM 691 CG2 THR A 42 5.924 12.910 2.501 1.00 0.00 C ATOM 0 H THR A 42 5.906 13.997 -0.321 1.00 0.00 H new ATOM 0 HA THR A 42 4.831 11.444 0.604 1.00 0.00 H new ATOM 0 HB THR A 42 3.786 12.967 2.315 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.608 15.150 2.342 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.931 13.447 3.449 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.951 11.837 2.692 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.797 13.197 1.915 1.00 0.00 H new ATOM 699 N ASN A 43 3.373 12.766 -1.624 1.00 0.00 N ATOM 700 CA ASN A 43 2.191 12.906 -2.452 1.00 0.00 C ATOM 701 C ASN A 43 1.725 11.526 -2.894 1.00 0.00 C ATOM 702 O ASN A 43 1.676 11.208 -4.087 1.00 0.00 O ATOM 703 CB ASN A 43 2.523 13.777 -3.669 1.00 0.00 C ATOM 704 CG ASN A 43 1.394 14.711 -4.062 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.289 15.116 -5.219 1.00 0.00 O ATOM 706 ND2 ASN A 43 0.550 15.075 -3.109 1.00 0.00 N ATOM 0 H ASN A 43 4.250 12.801 -2.143 1.00 0.00 H new ATOM 0 HA ASN A 43 1.392 13.385 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.415 14.366 -3.454 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.763 13.132 -4.514 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.218 15.711 -3.324 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.668 14.719 -2.160 1.00 0.00 H new ATOM 713 N LEU A 44 1.417 10.697 -1.910 1.00 0.00 N ATOM 714 CA LEU A 44 0.939 9.348 -2.154 1.00 0.00 C ATOM 715 C LEU A 44 -0.550 9.262 -1.857 1.00 0.00 C ATOM 716 O LEU A 44 -1.079 10.056 -1.080 1.00 0.00 O ATOM 717 CB LEU A 44 1.687 8.352 -1.260 1.00 0.00 C ATOM 718 CG LEU A 44 3.181 8.622 -1.069 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.783 7.620 -0.102 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.923 8.579 -2.390 1.00 0.00 C ATOM 0 H LEU A 44 1.491 10.940 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 44 1.118 9.101 -3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.210 8.343 -0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.568 7.354 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 44 3.285 9.624 -0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.846 7.827 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.283 7.700 0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.653 6.612 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.982 8.775 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.804 7.594 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.517 9.337 -3.060 1.00 0.00 H new ATOM 732 N ARG A 45 -1.216 8.300 -2.469 1.00 0.00 N ATOM 733 CA ARG A 45 -2.623 8.048 -2.190 1.00 0.00 C ATOM 734 C ARG A 45 -2.828 6.572 -1.872 1.00 0.00 C ATOM 735 O ARG A 45 -2.492 5.698 -2.674 1.00 0.00 O ATOM 736 CB ARG A 45 -3.522 8.479 -3.362 1.00 0.00 C ATOM 737 CG ARG A 45 -3.159 7.841 -4.694 1.00 0.00 C ATOM 738 CD ARG A 45 -2.433 8.817 -5.605 1.00 0.00 C ATOM 739 NE ARG A 45 -1.806 8.146 -6.742 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.070 8.430 -8.018 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.052 9.265 -8.327 1.00 0.00 N ATOM 742 NH2 ARG A 45 -1.367 7.851 -8.985 1.00 0.00 N ATOM 0 H ARG A 45 -0.806 7.677 -3.165 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.910 8.647 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.556 8.230 -3.123 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.471 9.563 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.529 6.968 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.065 7.488 -5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.138 9.565 -5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.672 9.348 -5.033 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.123 7.414 -6.547 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.609 9.693 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.251 9.479 -9.304 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.626 7.190 -8.751 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.568 8.067 -9.961 1.00 0.00 H new ATOM 756 N LEU A 46 -3.336 6.299 -0.684 1.00 0.00 N ATOM 757 CA LEU A 46 -3.599 4.935 -0.264 1.00 0.00 C ATOM 758 C LEU A 46 -4.915 4.471 -0.869 1.00 0.00 C ATOM 759 O LEU A 46 -5.927 5.171 -0.775 1.00 0.00 O ATOM 760 CB LEU A 46 -3.628 4.851 1.267 1.00 0.00 C ATOM 761 CG LEU A 46 -3.529 3.440 1.851 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.690 3.446 3.114 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.911 2.876 2.139 1.00 0.00 C ATOM 0 H LEU A 46 -3.576 7.007 0.010 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.803 4.278 -0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.806 5.447 1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.552 5.308 1.621 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.045 2.801 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.630 2.435 3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.687 3.805 2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.149 4.103 3.853 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.815 1.872 2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.424 3.517 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.487 2.833 1.214 1.00 0.00 H new ATOM 775 N LYS A 47 -4.887 3.315 -1.518 1.00 0.00 N ATOM 776 CA LYS A 47 -6.061 2.802 -2.214 1.00 0.00 C ATOM 777 C LYS A 47 -7.224 2.581 -1.257 1.00 0.00 C ATOM 778 O LYS A 47 -7.036 2.154 -0.117 1.00 0.00 O ATOM 779 CB LYS A 47 -5.737 1.498 -2.940 1.00 0.00 C ATOM 780 CG LYS A 47 -4.747 1.654 -4.083 1.00 0.00 C ATOM 781 CD LYS A 47 -4.608 0.359 -4.867 1.00 0.00 C ATOM 782 CE LYS A 47 -3.663 0.510 -6.048 1.00 0.00 C ATOM 783 NZ LYS A 47 -3.620 -0.722 -6.875 1.00 0.00 N ATOM 0 H LYS A 47 -4.065 2.714 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.355 3.554 -2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.336 0.784 -2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.662 1.072 -3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.077 2.452 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.775 1.950 -3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.242 -0.427 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.588 0.044 -5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.981 1.351 -6.664 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.661 0.741 -5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.966 -0.583 -7.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.293 -1.519 -6.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.572 -0.928 -7.241 1.00 0.00 H new