USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 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 37:sc= -0.766! USER MOD Set 1.2: A 25 CYS SG : rot 122:sc= -0.919 USER MOD Set 1.3: A 36 CYS SG : rot 137:sc= 0.86! USER MOD Set 1.4: A 39 CYS SG : rot -36:sc= 0.245 USER MOD Set 1.5: A 41 SER OG : rot 124:sc= 1.29 USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= -0.313 (180deg=-1.12!) USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= 0.596 (180deg=0.222) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -2.38! (180deg=-3.34!) USER MOD Single : A 29 ASN : amide:sc= -2.23! C(o=-2.2!,f=-10!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0037 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.012) USER MOD Single : A 42 THR OG1 : rot 7:sc= 1.06 USER MOD Single : A 43 ASN : amide:sc= -0.019! C(o=-0.019!,f=-11!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.813 -0.630 0.097 1.00 0.00 N ATOM 310 CA LYS A 19 -0.612 0.202 0.093 1.00 0.00 C ATOM 311 C LYS A 19 -0.914 1.616 -0.398 1.00 0.00 C ATOM 312 O LYS A 19 -2.046 1.931 -0.767 1.00 0.00 O ATOM 313 CB LYS A 19 0.453 -0.421 -0.811 1.00 0.00 C ATOM 314 CG LYS A 19 0.919 -1.794 -0.367 1.00 0.00 C ATOM 315 CD LYS A 19 1.676 -1.734 0.950 1.00 0.00 C ATOM 316 CE LYS A 19 2.513 -2.988 1.168 1.00 0.00 C ATOM 317 NZ LYS A 19 3.358 -3.326 -0.011 1.00 0.00 N ATOM 0 HA LYS A 19 -0.247 0.259 1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.056 -0.494 -1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.314 0.247 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.058 -2.454 -0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.560 -2.227 -1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.323 -0.857 0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.970 -1.619 1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.152 -2.847 2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.853 -3.827 1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.181 -3.881 0.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.800 -3.883 -0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.684 -2.450 -0.467 1.00 0.00 H new ATOM 331 N LYS A 20 0.112 2.460 -0.413 1.00 0.00 N ATOM 332 CA LYS A 20 -0.030 3.825 -0.897 1.00 0.00 C ATOM 333 C LYS A 20 0.687 3.977 -2.221 1.00 0.00 C ATOM 334 O LYS A 20 1.873 3.666 -2.330 1.00 0.00 O ATOM 335 CB LYS A 20 0.562 4.830 0.087 1.00 0.00 C ATOM 336 CG LYS A 20 0.157 4.579 1.523 1.00 0.00 C ATOM 337 CD LYS A 20 0.825 5.553 2.473 1.00 0.00 C ATOM 338 CE LYS A 20 2.335 5.404 2.457 1.00 0.00 C ATOM 339 NZ LYS A 20 2.982 6.399 3.354 1.00 0.00 N ATOM 0 H LYS A 20 1.051 2.221 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.096 4.024 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.649 4.801 0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.250 5.834 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.926 4.665 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.421 3.559 1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.557 6.573 2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.453 5.388 3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.607 4.396 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.705 5.532 1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.695 6.936 2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.262 7.052 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.441 5.905 4.146 1.00 0.00 H new ATOM 353 N VAL A 21 -0.018 4.472 -3.214 1.00 0.00 N ATOM 354 CA VAL A 21 0.571 4.665 -4.519 1.00 0.00 C ATOM 355 C VAL A 21 0.797 6.149 -4.785 1.00 0.00 C ATOM 356 O VAL A 21 -0.101 6.970 -4.613 1.00 0.00 O ATOM 357 CB VAL A 21 -0.294 4.025 -5.631 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.732 4.516 -5.570 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.307 4.291 -7.003 1.00 0.00 C ATOM 0 H VAL A 21 -0.998 4.747 -3.143 1.00 0.00 H new ATOM 0 HA VAL A 21 1.538 4.162 -4.531 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.304 2.948 -5.462 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.311 4.046 -6.365 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.165 4.256 -4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.753 5.598 -5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.318 3.832 -7.769 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.360 5.366 -7.175 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.310 3.866 -7.050 1.00 0.00 H new ATOM 369 N CYS A 22 2.025 6.486 -5.130 1.00 0.00 N ATOM 370 CA CYS A 22 2.395 7.847 -5.482 1.00 0.00 C ATOM 371 C CYS A 22 1.535 8.379 -6.619 1.00 0.00 C ATOM 372 O CYS A 22 1.371 7.720 -7.641 1.00 0.00 O ATOM 373 CB CYS A 22 3.864 7.859 -5.886 1.00 0.00 C ATOM 374 SG CYS A 22 4.511 9.437 -6.532 1.00 0.00 S ATOM 0 H CYS A 22 2.798 5.822 -5.175 1.00 0.00 H new ATOM 0 HA CYS A 22 2.233 8.495 -4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.460 7.574 -5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.017 7.091 -6.644 1.00 0.00 H new ATOM 0 HG CYS A 22 3.970 10.426 -5.884 1.00 0.00 H new ATOM 379 N ARG A 23 1.010 9.581 -6.441 1.00 0.00 N ATOM 380 CA ARG A 23 0.169 10.209 -7.455 1.00 0.00 C ATOM 381 C ARG A 23 1.026 10.853 -8.544 1.00 0.00 C ATOM 382 O ARG A 23 0.519 11.544 -9.423 1.00 0.00 O ATOM 383 CB ARG A 23 -0.751 11.261 -6.822 1.00 0.00 C ATOM 384 CG ARG A 23 -0.014 12.309 -6.008 1.00 0.00 C ATOM 385 CD ARG A 23 -0.947 13.412 -5.533 1.00 0.00 C ATOM 386 NE ARG A 23 -1.479 14.193 -6.650 1.00 0.00 N ATOM 387 CZ ARG A 23 -1.143 15.461 -6.902 1.00 0.00 C ATOM 388 NH1 ARG A 23 -0.317 16.110 -6.088 1.00 0.00 N ATOM 389 NH2 ARG A 23 -1.642 16.078 -7.964 1.00 0.00 N ATOM 0 H ARG A 23 1.150 10.145 -5.603 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.448 9.433 -7.908 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.316 11.758 -7.611 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.475 10.758 -6.180 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.457 11.835 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.784 12.742 -6.610 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.772 12.973 -4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.412 14.072 -4.851 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.147 13.742 -7.274 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.063 15.640 -5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.063 17.078 -6.285 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.281 15.584 -8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.387 17.046 -8.158 1.00 0.00 H new ATOM 403 N LYS A 24 2.332 10.622 -8.470 1.00 0.00 N ATOM 404 CA LYS A 24 3.272 11.188 -9.428 1.00 0.00 C ATOM 405 C LYS A 24 3.865 10.106 -10.318 1.00 0.00 C ATOM 406 O LYS A 24 3.681 10.114 -11.536 1.00 0.00 O ATOM 407 CB LYS A 24 4.380 11.914 -8.698 1.00 0.00 C ATOM 408 CG LYS A 24 3.864 13.068 -7.887 1.00 0.00 C ATOM 409 CD LYS A 24 4.985 13.792 -7.192 1.00 0.00 C ATOM 410 CE LYS A 24 5.704 14.776 -8.104 1.00 0.00 C ATOM 411 NZ LYS A 24 6.280 14.144 -9.324 1.00 0.00 N ATOM 0 H LYS A 24 2.765 10.043 -7.751 1.00 0.00 H new ATOM 0 HA LYS A 24 2.730 11.892 -10.059 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.900 11.215 -8.043 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.111 12.278 -9.420 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.328 13.761 -8.536 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.149 12.705 -7.148 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.587 14.327 -6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.702 13.064 -6.813 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.006 15.557 -8.404 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.503 15.261 -7.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.972 14.789 -9.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.751 13.254 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.519 13.947 -10.005 1.00 0.00 H new ATOM 425 N CYS A 25 4.572 9.172 -9.693 1.00 0.00 N ATOM 426 CA CYS A 25 5.206 8.074 -10.421 1.00 0.00 C ATOM 427 C CYS A 25 4.226 6.936 -10.600 1.00 0.00 C ATOM 428 O CYS A 25 4.234 6.233 -11.610 1.00 0.00 O ATOM 429 CB CYS A 25 6.414 7.513 -9.661 1.00 0.00 C ATOM 430 SG CYS A 25 7.469 8.750 -8.853 1.00 0.00 S ATOM 0 H CYS A 25 4.722 9.151 -8.684 1.00 0.00 H new ATOM 0 HA CYS A 25 5.528 8.477 -11.381 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.054 6.817 -8.903 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.025 6.938 -10.357 1.00 0.00 H new ATOM 0 HG CYS A 25 7.539 8.496 -7.580 1.00 0.00 H new ATOM 435 N GLY A 26 3.370 6.773 -9.607 1.00 0.00 N ATOM 436 CA GLY A 26 2.599 5.567 -9.502 1.00 0.00 C ATOM 437 C GLY A 26 3.359 4.512 -8.725 1.00 0.00 C ATOM 438 O GLY A 26 3.100 3.317 -8.846 1.00 0.00 O ATOM 0 H GLY A 26 3.198 7.459 -8.872 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.651 5.778 -9.007 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.363 5.193 -10.498 1.00 0.00 H new ATOM 442 N ALA A 27 4.317 4.976 -7.928 1.00 0.00 N ATOM 443 CA ALA A 27 5.146 4.099 -7.116 1.00 0.00 C ATOM 444 C ALA A 27 4.425 3.718 -5.838 1.00 0.00 C ATOM 445 O ALA A 27 4.023 4.584 -5.058 1.00 0.00 O ATOM 446 CB ALA A 27 6.467 4.782 -6.795 1.00 0.00 C ATOM 0 H ALA A 27 4.538 5.967 -7.829 1.00 0.00 H new ATOM 0 HA ALA A 27 5.348 3.188 -7.680 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.081 4.118 -6.187 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.991 5.014 -7.722 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.276 5.704 -6.246 1.00 0.00 H new ATOM 452 N LEU A 28 4.270 2.425 -5.627 1.00 0.00 N ATOM 453 CA LEU A 28 3.566 1.924 -4.467 1.00 0.00 C ATOM 454 C LEU A 28 4.537 1.708 -3.315 1.00 0.00 C ATOM 455 O LEU A 28 5.440 0.871 -3.389 1.00 0.00 O ATOM 456 CB LEU A 28 2.834 0.624 -4.801 1.00 0.00 C ATOM 457 CG LEU A 28 1.935 0.695 -6.039 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.646 0.135 -7.260 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.628 -0.038 -5.795 1.00 0.00 C ATOM 0 H LEU A 28 4.626 1.700 -6.250 1.00 0.00 H new ATOM 0 HA LEU A 28 2.825 2.665 -4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.572 -0.165 -4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.226 0.335 -3.944 1.00 0.00 H new ATOM 0 HG LEU A 28 1.708 1.744 -6.232 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.986 0.197 -8.125 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.550 0.713 -7.451 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.912 -0.907 -7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.004 0.024 -6.686 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.834 -1.084 -5.569 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.106 0.419 -4.954 1.00 0.00 H new ATOM 471 N ASN A 29 4.345 2.473 -2.255 1.00 0.00 N ATOM 472 CA ASN A 29 5.204 2.406 -1.093 1.00 0.00 C ATOM 473 C ASN A 29 4.490 1.626 -0.005 1.00 0.00 C ATOM 474 O ASN A 29 3.258 1.578 0.015 1.00 0.00 O ATOM 475 CB ASN A 29 5.523 3.821 -0.606 1.00 0.00 C ATOM 476 CG ASN A 29 6.411 4.578 -1.575 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.620 4.625 -1.406 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.824 5.153 -2.616 1.00 0.00 N ATOM 0 H ASN A 29 3.591 3.155 -2.178 1.00 0.00 H new ATOM 0 HA ASN A 29 6.139 1.907 -1.347 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.593 4.372 -0.463 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.014 3.766 0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.385 5.653 -3.306 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.812 5.095 -2.727 1.00 0.00 H new ATOM 485 N PRO A 30 5.230 0.995 0.907 1.00 0.00 N ATOM 486 CA PRO A 30 4.624 0.250 1.997 1.00 0.00 C ATOM 487 C PRO A 30 3.907 1.186 2.956 1.00 0.00 C ATOM 488 O PRO A 30 4.230 2.373 3.031 1.00 0.00 O ATOM 489 CB PRO A 30 5.807 -0.438 2.683 1.00 0.00 C ATOM 490 CG PRO A 30 6.997 0.375 2.312 1.00 0.00 C ATOM 491 CD PRO A 30 6.700 0.976 0.960 1.00 0.00 C ATOM 0 HA PRO A 30 3.873 -0.461 1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.672 -0.469 3.764 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.913 -1.469 2.346 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.180 1.155 3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.893 -0.244 2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.118 1.978 0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.123 0.377 0.153 1.00 0.00 H new ATOM 499 N ILE A 31 2.941 0.655 3.686 1.00 0.00 N ATOM 500 CA ILE A 31 2.188 1.446 4.653 1.00 0.00 C ATOM 501 C ILE A 31 3.111 1.939 5.775 1.00 0.00 C ATOM 502 O ILE A 31 2.762 2.837 6.540 1.00 0.00 O ATOM 503 CB ILE A 31 1.009 0.637 5.250 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.490 -0.423 6.259 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.207 -0.020 4.135 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.232 -1.593 5.642 1.00 0.00 C ATOM 0 H ILE A 31 2.657 -0.323 3.629 1.00 0.00 H new ATOM 0 HA ILE A 31 1.775 2.307 4.127 1.00 0.00 H new ATOM 0 HB ILE A 31 0.370 1.335 5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.141 0.058 6.989 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.627 -0.804 6.804 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.619 -0.586 4.566 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.187 0.748 3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.852 -0.693 3.570 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.532 -2.288 6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.580 -2.105 4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.118 -1.229 5.122 1.00 0.00 H new ATOM 518 N ARG A 32 4.300 1.343 5.840 1.00 0.00 N ATOM 519 CA ARG A 32 5.312 1.705 6.824 1.00 0.00 C ATOM 520 C ARG A 32 6.097 2.935 6.380 1.00 0.00 C ATOM 521 O ARG A 32 6.595 3.696 7.210 1.00 0.00 O ATOM 522 CB ARG A 32 6.284 0.544 7.025 1.00 0.00 C ATOM 523 CG ARG A 32 5.646 -0.715 7.584 1.00 0.00 C ATOM 524 CD ARG A 32 5.194 -0.523 9.026 1.00 0.00 C ATOM 525 NE ARG A 32 6.263 0.026 9.866 1.00 0.00 N ATOM 526 CZ ARG A 32 7.305 -0.678 10.314 1.00 0.00 C ATOM 527 NH1 ARG A 32 7.411 -1.975 10.034 1.00 0.00 N ATOM 528 NH2 ARG A 32 8.238 -0.085 11.049 1.00 0.00 N ATOM 0 H ARG A 32 4.587 0.594 5.210 1.00 0.00 H new ATOM 0 HA ARG A 32 4.800 1.931 7.759 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.751 0.307 6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.080 0.864 7.698 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.791 -0.994 6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.358 -1.538 7.532 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.333 0.146 9.051 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.867 -1.479 9.434 1.00 0.00 H new ATOM 0 HE ARG A 32 6.207 1.011 10.125 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.694 -2.436 9.474 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.209 -2.508 10.379 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.158 0.907 11.271 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.035 -0.622 11.392 1.00 0.00 H new ATOM 542 N ALA A 33 6.210 3.122 5.068 1.00 0.00 N ATOM 543 CA ALA A 33 7.011 4.208 4.517 1.00 0.00 C ATOM 544 C ALA A 33 6.291 5.531 4.665 1.00 0.00 C ATOM 545 O ALA A 33 5.063 5.575 4.738 1.00 0.00 O ATOM 546 CB ALA A 33 7.341 3.955 3.054 1.00 0.00 C ATOM 0 H ALA A 33 5.757 2.535 4.368 1.00 0.00 H new ATOM 0 HA ALA A 33 7.944 4.251 5.078 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.939 4.780 2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.903 3.026 2.963 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.417 3.877 2.481 1.00 0.00 H new ATOM 552 N THR A 34 7.054 6.605 4.706 1.00 0.00 N ATOM 553 CA THR A 34 6.490 7.925 4.873 1.00 0.00 C ATOM 554 C THR A 34 6.145 8.551 3.527 1.00 0.00 C ATOM 555 O THR A 34 5.045 9.070 3.337 1.00 0.00 O ATOM 556 CB THR A 34 7.462 8.836 5.642 1.00 0.00 C ATOM 557 OG1 THR A 34 8.747 8.825 5.004 1.00 0.00 O ATOM 558 CG2 THR A 34 7.604 8.371 7.083 1.00 0.00 C ATOM 0 H THR A 34 8.071 6.587 4.625 1.00 0.00 H new ATOM 0 HA THR A 34 5.571 7.821 5.449 1.00 0.00 H new ATOM 0 HB THR A 34 7.062 9.850 5.639 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.362 9.408 5.497 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.296 9.028 7.611 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.631 8.400 7.572 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.988 7.351 7.100 1.00 0.00 H new ATOM 566 N LYS A 35 7.065 8.457 2.573 1.00 0.00 N ATOM 567 CA LYS A 35 6.878 9.090 1.288 1.00 0.00 C ATOM 568 C LYS A 35 7.363 8.191 0.171 1.00 0.00 C ATOM 569 O LYS A 35 7.820 7.076 0.405 1.00 0.00 O ATOM 570 CB LYS A 35 7.596 10.444 1.225 1.00 0.00 C ATOM 571 CG LYS A 35 9.119 10.361 1.190 1.00 0.00 C ATOM 572 CD LYS A 35 9.739 11.749 1.273 1.00 0.00 C ATOM 573 CE LYS A 35 11.181 11.703 1.768 1.00 0.00 C ATOM 574 NZ LYS A 35 11.773 13.064 1.901 1.00 0.00 N ATOM 0 H LYS A 35 7.943 7.948 2.672 1.00 0.00 H new ATOM 0 HA LYS A 35 5.810 9.264 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.255 10.979 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.299 11.037 2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.473 9.749 2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.440 9.869 0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.708 12.219 0.290 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.146 12.371 1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.216 11.197 2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.782 11.113 1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.753 12.985 2.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.764 13.538 0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.216 13.620 2.581 1.00 0.00 H new ATOM 588 N CYS A 36 7.251 8.703 -1.034 1.00 0.00 N ATOM 589 CA CYS A 36 7.613 7.977 -2.235 1.00 0.00 C ATOM 590 C CYS A 36 9.087 7.618 -2.255 1.00 0.00 C ATOM 591 O CYS A 36 9.942 8.477 -2.055 1.00 0.00 O ATOM 592 CB CYS A 36 7.311 8.852 -3.427 1.00 0.00 C ATOM 593 SG CYS A 36 7.602 8.093 -5.054 1.00 0.00 S ATOM 0 H CYS A 36 6.903 9.645 -1.212 1.00 0.00 H new ATOM 0 HA CYS A 36 7.040 7.050 -2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.267 9.162 -3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.916 9.756 -3.354 1.00 0.00 H new ATOM 0 HG CYS A 36 6.614 8.379 -5.849 1.00 0.00 H new ATOM 598 N ARG A 37 9.374 6.361 -2.531 1.00 0.00 N ATOM 599 CA ARG A 37 10.744 5.900 -2.686 1.00 0.00 C ATOM 600 C ARG A 37 11.213 6.082 -4.127 1.00 0.00 C ATOM 601 O ARG A 37 12.194 5.478 -4.560 1.00 0.00 O ATOM 602 CB ARG A 37 10.853 4.434 -2.255 1.00 0.00 C ATOM 603 CG ARG A 37 9.905 3.500 -3.001 1.00 0.00 C ATOM 604 CD ARG A 37 9.604 2.248 -2.187 1.00 0.00 C ATOM 605 NE ARG A 37 8.659 1.358 -2.857 1.00 0.00 N ATOM 606 CZ ARG A 37 8.850 0.048 -3.003 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.004 -0.505 -2.649 1.00 0.00 N ATOM 608 NH2 ARG A 37 7.895 -0.703 -3.532 1.00 0.00 N ATOM 0 H ARG A 37 8.671 5.633 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 37 11.393 6.499 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 37 11.877 4.095 -2.409 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.651 4.363 -1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.975 4.024 -3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.347 3.217 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.533 1.710 -1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.200 2.538 -1.217 1.00 0.00 H new ATOM 0 HE ARG A 37 7.803 1.764 -3.235 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.750 0.074 -2.263 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.145 -1.509 -2.763 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.016 -0.278 -3.826 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.039 -1.706 -3.645 1.00 0.00 H new ATOM 622 N ARG A 38 10.492 6.915 -4.868 1.00 0.00 N ATOM 623 CA ARG A 38 10.884 7.267 -6.229 1.00 0.00 C ATOM 624 C ARG A 38 11.184 8.760 -6.356 1.00 0.00 C ATOM 625 O ARG A 38 12.208 9.139 -6.911 1.00 0.00 O ATOM 626 CB ARG A 38 9.810 6.852 -7.239 1.00 0.00 C ATOM 627 CG ARG A 38 10.121 5.552 -7.963 1.00 0.00 C ATOM 628 CD ARG A 38 10.293 4.394 -6.997 1.00 0.00 C ATOM 629 NE ARG A 38 10.799 3.202 -7.668 1.00 0.00 N ATOM 630 CZ ARG A 38 11.926 2.581 -7.330 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.644 3.010 -6.294 1.00 0.00 N ATOM 632 NH2 ARG A 38 12.334 1.530 -8.028 1.00 0.00 N ATOM 0 H ARG A 38 9.631 7.360 -4.549 1.00 0.00 H new ATOM 0 HA ARG A 38 11.798 6.718 -6.454 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.857 6.750 -6.721 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.689 7.647 -7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.317 5.325 -8.663 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.031 5.673 -8.551 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.980 4.683 -6.201 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.336 4.168 -6.526 1.00 0.00 H new ATOM 0 HE ARG A 38 10.256 2.822 -8.443 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.331 3.818 -5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.507 2.531 -6.038 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.784 1.200 -8.821 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.198 1.052 -7.772 1.00 0.00 H new ATOM 646 N CYS A 39 10.304 9.608 -5.831 1.00 0.00 N ATOM 647 CA CYS A 39 10.518 11.055 -5.942 1.00 0.00 C ATOM 648 C CYS A 39 10.568 11.732 -4.576 1.00 0.00 C ATOM 649 O CYS A 39 10.953 12.897 -4.483 1.00 0.00 O ATOM 650 CB CYS A 39 9.473 11.737 -6.852 1.00 0.00 C ATOM 651 SG CYS A 39 7.724 11.544 -6.350 1.00 0.00 S ATOM 0 H CYS A 39 9.456 9.332 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 39 11.493 11.180 -6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.701 12.802 -6.899 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.586 11.342 -7.861 1.00 0.00 H new ATOM 0 HG CYS A 39 7.545 10.358 -5.849 1.00 0.00 H new ATOM 656 N HIS A 40 10.203 11.001 -3.511 1.00 0.00 N ATOM 657 CA HIS A 40 10.284 11.539 -2.151 1.00 0.00 C ATOM 658 C HIS A 40 9.475 12.831 -2.032 1.00 0.00 C ATOM 659 O HIS A 40 9.870 13.764 -1.342 1.00 0.00 O ATOM 660 CB HIS A 40 11.747 11.796 -1.765 1.00 0.00 C ATOM 661 CG HIS A 40 12.614 10.574 -1.822 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.692 10.454 -2.672 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.566 9.422 -1.116 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.268 9.282 -2.487 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.604 8.638 -1.547 1.00 0.00 N ATOM 0 H HIS A 40 9.852 10.045 -3.568 1.00 0.00 H new ATOM 0 HA HIS A 40 9.863 10.802 -1.467 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.160 12.554 -2.430 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.780 12.206 -0.756 1.00 0.00 H new ATOM 0 HD2 HIS A 40 11.844 9.167 -0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.135 8.913 -3.015 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.827 7.706 -1.197 1.00 0.00 H new ATOM 674 N SER A 41 8.311 12.846 -2.661 1.00 0.00 N ATOM 675 CA SER A 41 7.519 14.063 -2.778 1.00 0.00 C ATOM 676 C SER A 41 6.353 14.050 -1.804 1.00 0.00 C ATOM 677 O SER A 41 5.483 14.916 -1.858 1.00 0.00 O ATOM 678 CB SER A 41 7.003 14.203 -4.213 1.00 0.00 C ATOM 679 OG SER A 41 8.077 14.248 -5.133 1.00 0.00 O ATOM 0 H SER A 41 7.891 12.027 -3.100 1.00 0.00 H new ATOM 0 HA SER A 41 8.154 14.915 -2.534 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.349 13.364 -4.452 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.404 15.110 -4.302 1.00 0.00 H new ATOM 0 HG SER A 41 7.965 13.540 -5.801 1.00 0.00 H new ATOM 685 N THR A 42 6.349 13.050 -0.920 1.00 0.00 N ATOM 686 CA THR A 42 5.287 12.858 0.075 1.00 0.00 C ATOM 687 C THR A 42 3.893 12.878 -0.558 1.00 0.00 C ATOM 688 O THR A 42 2.902 13.160 0.109 1.00 0.00 O ATOM 689 CB THR A 42 5.372 13.905 1.213 1.00 0.00 C ATOM 690 OG1 THR A 42 5.160 15.234 0.714 1.00 0.00 O ATOM 691 CG2 THR A 42 6.728 13.834 1.894 1.00 0.00 C ATOM 0 H THR A 42 7.085 12.346 -0.873 1.00 0.00 H new ATOM 0 HA THR A 42 5.446 11.869 0.505 1.00 0.00 H new ATOM 0 HB THR A 42 4.588 13.674 1.934 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.895 15.191 -0.229 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.774 14.575 2.692 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.872 12.839 2.315 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.512 14.037 1.165 1.00 0.00 H new ATOM 699 N ASN A 43 3.822 12.538 -1.840 1.00 0.00 N ATOM 700 CA ASN A 43 2.563 12.552 -2.564 1.00 0.00 C ATOM 701 C ASN A 43 2.118 11.138 -2.885 1.00 0.00 C ATOM 702 O ASN A 43 2.295 10.647 -4.003 1.00 0.00 O ATOM 703 CB ASN A 43 2.683 13.387 -3.841 1.00 0.00 C ATOM 704 CG ASN A 43 2.231 14.821 -3.640 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.076 15.158 -3.899 1.00 0.00 O ATOM 706 ND2 ASN A 43 3.129 15.673 -3.170 1.00 0.00 N ATOM 0 H ASN A 43 4.626 12.249 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 43 1.806 13.012 -1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.719 13.380 -4.180 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.086 12.928 -4.629 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.873 16.647 -3.010 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.077 15.355 -2.967 1.00 0.00 H new ATOM 713 N LEU A 44 1.591 10.472 -1.875 1.00 0.00 N ATOM 714 CA LEU A 44 1.087 9.117 -2.022 1.00 0.00 C ATOM 715 C LEU A 44 -0.394 9.095 -1.693 1.00 0.00 C ATOM 716 O LEU A 44 -0.893 9.977 -0.994 1.00 0.00 O ATOM 717 CB LEU A 44 1.824 8.161 -1.079 1.00 0.00 C ATOM 718 CG LEU A 44 3.332 8.386 -0.950 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.914 7.465 0.111 1.00 0.00 C ATOM 720 CD2 LEU A 44 4.029 8.161 -2.280 1.00 0.00 C ATOM 0 H LEU A 44 1.500 10.852 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 44 1.250 8.793 -3.050 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.377 8.242 -0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.656 7.140 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 44 3.497 9.420 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.987 7.636 0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.440 7.671 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.732 6.427 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.100 8.327 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.855 7.138 -2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.633 8.856 -3.020 1.00 0.00 H new ATOM 732 N ARG A 45 -1.099 8.103 -2.195 1.00 0.00 N ATOM 733 CA ARG A 45 -2.487 7.919 -1.826 1.00 0.00 C ATOM 734 C ARG A 45 -2.699 6.506 -1.308 1.00 0.00 C ATOM 735 O ARG A 45 -2.515 5.526 -2.036 1.00 0.00 O ATOM 736 CB ARG A 45 -3.425 8.239 -3.001 1.00 0.00 C ATOM 737 CG ARG A 45 -3.151 7.446 -4.269 1.00 0.00 C ATOM 738 CD ARG A 45 -2.916 8.361 -5.462 1.00 0.00 C ATOM 739 NE ARG A 45 -2.765 7.613 -6.710 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.945 8.139 -7.926 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.337 9.399 -8.064 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.755 7.390 -9.005 1.00 0.00 N ATOM 0 H ARG A 45 -0.737 7.415 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.733 8.619 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.453 8.054 -2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.348 9.302 -3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.278 6.810 -4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.994 6.787 -4.476 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.751 9.055 -5.555 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.022 8.959 -5.288 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.506 6.628 -6.649 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.504 9.975 -7.239 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.472 9.792 -8.996 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.472 6.415 -8.906 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.892 7.789 -9.934 1.00 0.00 H new ATOM 756 N LEU A 46 -3.025 6.412 -0.026 1.00 0.00 N ATOM 757 CA LEU A 46 -3.337 5.136 0.596 1.00 0.00 C ATOM 758 C LEU A 46 -4.584 4.569 -0.057 1.00 0.00 C ATOM 759 O LEU A 46 -5.649 5.196 -0.027 1.00 0.00 O ATOM 760 CB LEU A 46 -3.530 5.325 2.115 1.00 0.00 C ATOM 761 CG LEU A 46 -3.621 4.047 2.976 1.00 0.00 C ATOM 762 CD1 LEU A 46 -4.989 3.390 2.866 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.539 3.059 2.587 1.00 0.00 C ATOM 0 H LEU A 46 -3.080 7.211 0.606 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.516 4.433 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.702 5.927 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.440 5.904 2.271 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.473 4.346 4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.013 2.494 3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.756 4.087 3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.180 3.118 1.828 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.622 2.166 3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.656 2.785 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.560 3.514 2.736 1.00 0.00 H new ATOM 775 N LYS A 47 -4.445 3.412 -0.679 1.00 0.00 N ATOM 776 CA LYS A 47 -5.565 2.787 -1.352 1.00 0.00 C ATOM 777 C LYS A 47 -6.612 2.334 -0.354 1.00 0.00 C ATOM 778 O LYS A 47 -6.355 1.480 0.498 1.00 0.00 O ATOM 779 CB LYS A 47 -5.126 1.599 -2.204 1.00 0.00 C ATOM 780 CG LYS A 47 -4.697 1.971 -3.612 1.00 0.00 C ATOM 781 CD LYS A 47 -4.732 0.756 -4.523 1.00 0.00 C ATOM 782 CE LYS A 47 -4.500 1.133 -5.975 1.00 0.00 C ATOM 783 NZ LYS A 47 -4.777 -0.005 -6.888 1.00 0.00 N ATOM 0 H LYS A 47 -3.571 2.889 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.997 3.540 -2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.299 1.094 -1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.947 0.885 -2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.355 2.746 -4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.690 2.388 -3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.971 0.043 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.696 0.257 -4.427 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.139 1.975 -6.239 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.469 1.462 -6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.608 0.289 -7.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.150 -0.800 -6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.768 -0.302 -6.781 1.00 0.00 H new