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 22 CYS SG : rot -155:sc= -0.256! USER MOD Set 1.2: A 25 CYS SG : rot 117:sc= 0.404 USER MOD Set 1.3: A 36 CYS SG : rot -160:sc= 1.05 USER MOD Set 1.4: A 39 CYS SG : rot 114:sc= 0.329 USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.425 (180deg=-1.26!) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 1.13 (180deg=1) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0251 (180deg=-0.302) USER MOD Single : A 29 ASN : amide:sc= -1.79! C(o=-1.8!,f=-9.2!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= -0.0271 (180deg=-0.228) USER MOD Single : A 40 HIS : no HD1:sc= -0.0278 X(o=-0.028,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.535 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 43 ASN : amide:sc= 1.45 K(o=1.5,f=-9.7!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.452 -1.122 -1.227 1.00 0.00 N ATOM 310 CA LYS A 19 -0.388 -0.188 -0.922 1.00 0.00 C ATOM 311 C LYS A 19 -0.722 1.203 -1.447 1.00 0.00 C ATOM 312 O LYS A 19 -1.757 1.407 -2.093 1.00 0.00 O ATOM 313 CB LYS A 19 0.922 -0.692 -1.515 1.00 0.00 C ATOM 314 CG LYS A 19 1.363 -2.036 -0.955 1.00 0.00 C ATOM 315 CD LYS A 19 1.948 -1.914 0.442 1.00 0.00 C ATOM 316 CE LYS A 19 2.820 -3.117 0.766 1.00 0.00 C ATOM 317 NZ LYS A 19 3.856 -3.364 -0.280 1.00 0.00 N ATOM 0 HA LYS A 19 -0.280 -0.116 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.814 -0.775 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.703 0.045 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.511 -2.715 -0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.105 -2.479 -1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.538 -1.000 0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.143 -1.834 1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.308 -2.961 1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.191 -4.002 0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.694 -3.799 0.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.472 -4.004 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.125 -2.462 -0.722 1.00 0.00 H new ATOM 331 N LYS A 20 0.151 2.157 -1.161 1.00 0.00 N ATOM 332 CA LYS A 20 -0.075 3.536 -1.557 1.00 0.00 C ATOM 333 C LYS A 20 0.738 3.863 -2.791 1.00 0.00 C ATOM 334 O LYS A 20 1.963 3.745 -2.788 1.00 0.00 O ATOM 335 CB LYS A 20 0.310 4.491 -0.433 1.00 0.00 C ATOM 336 CG LYS A 20 -0.284 4.122 0.913 1.00 0.00 C ATOM 337 CD LYS A 20 0.156 5.087 1.992 1.00 0.00 C ATOM 338 CE LYS A 20 1.667 5.120 2.129 1.00 0.00 C ATOM 339 NZ LYS A 20 2.092 6.161 3.099 1.00 0.00 N ATOM 0 H LYS A 20 1.023 2.000 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.136 3.656 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.396 4.516 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.012 5.498 -0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.372 4.121 0.845 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.019 3.110 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.211 6.087 1.759 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.290 4.798 2.944 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.027 4.145 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.119 5.317 1.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.124 6.280 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.628 7.062 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.822 5.870 4.060 1.00 0.00 H new ATOM 353 N VAL A 21 0.064 4.297 -3.832 1.00 0.00 N ATOM 354 CA VAL A 21 0.725 4.565 -5.087 1.00 0.00 C ATOM 355 C VAL A 21 0.956 6.060 -5.268 1.00 0.00 C ATOM 356 O VAL A 21 0.029 6.866 -5.193 1.00 0.00 O ATOM 357 CB VAL A 21 -0.062 3.971 -6.280 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.509 4.441 -6.286 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.627 4.311 -7.591 1.00 0.00 C ATOM 0 H VAL A 21 -0.941 4.472 -3.834 1.00 0.00 H new ATOM 0 HA VAL A 21 1.698 4.073 -5.063 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.075 2.887 -6.167 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.030 4.004 -7.138 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.997 4.129 -5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.538 5.528 -6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.061 3.886 -8.420 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.679 5.394 -7.704 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.635 3.897 -7.590 1.00 0.00 H new ATOM 369 N CYS A 22 2.215 6.419 -5.449 1.00 0.00 N ATOM 370 CA CYS A 22 2.610 7.791 -5.704 1.00 0.00 C ATOM 371 C CYS A 22 1.909 8.326 -6.936 1.00 0.00 C ATOM 372 O CYS A 22 1.992 7.728 -8.000 1.00 0.00 O ATOM 373 CB CYS A 22 4.124 7.835 -5.897 1.00 0.00 C ATOM 374 SG CYS A 22 4.794 9.347 -6.666 1.00 0.00 S ATOM 0 H CYS A 22 2.995 5.763 -5.423 1.00 0.00 H new ATOM 0 HA CYS A 22 2.326 8.416 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.597 7.707 -4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.416 6.981 -6.508 1.00 0.00 H new ATOM 0 HG CYS A 22 5.930 9.076 -7.238 1.00 0.00 H new ATOM 379 N ARG A 23 1.225 9.452 -6.801 1.00 0.00 N ATOM 380 CA ARG A 23 0.501 10.021 -7.933 1.00 0.00 C ATOM 381 C ARG A 23 1.441 10.797 -8.850 1.00 0.00 C ATOM 382 O ARG A 23 1.005 11.461 -9.790 1.00 0.00 O ATOM 383 CB ARG A 23 -0.663 10.905 -7.473 1.00 0.00 C ATOM 384 CG ARG A 23 -0.279 12.094 -6.609 1.00 0.00 C ATOM 385 CD ARG A 23 -1.503 12.957 -6.347 1.00 0.00 C ATOM 386 NE ARG A 23 -1.238 14.088 -5.460 1.00 0.00 N ATOM 387 CZ ARG A 23 -2.169 14.969 -5.094 1.00 0.00 C ATOM 388 NH1 ARG A 23 -3.403 14.874 -5.581 1.00 0.00 N ATOM 389 NH2 ARG A 23 -1.863 15.948 -4.254 1.00 0.00 N ATOM 0 H ARG A 23 1.155 9.985 -5.934 1.00 0.00 H new ATOM 0 HA ARG A 23 0.080 9.191 -8.500 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.187 11.273 -8.355 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.368 10.287 -6.917 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.142 11.748 -5.665 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.492 12.682 -7.106 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.884 13.332 -7.297 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.287 12.339 -5.910 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.291 14.210 -5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.637 14.127 -6.235 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.115 15.548 -5.301 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.915 16.028 -3.887 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.576 16.622 -3.975 1.00 0.00 H new ATOM 403 N LYS A 24 2.736 10.700 -8.575 1.00 0.00 N ATOM 404 CA LYS A 24 3.752 11.349 -9.388 1.00 0.00 C ATOM 405 C LYS A 24 4.432 10.319 -10.298 1.00 0.00 C ATOM 406 O LYS A 24 4.445 10.479 -11.518 1.00 0.00 O ATOM 407 CB LYS A 24 4.778 12.060 -8.493 1.00 0.00 C ATOM 408 CG LYS A 24 4.155 13.004 -7.476 1.00 0.00 C ATOM 409 CD LYS A 24 3.399 14.141 -8.141 1.00 0.00 C ATOM 410 CE LYS A 24 4.335 15.087 -8.876 1.00 0.00 C ATOM 411 NZ LYS A 24 5.304 15.743 -7.958 1.00 0.00 N ATOM 0 H LYS A 24 3.108 10.172 -7.786 1.00 0.00 H new ATOM 0 HA LYS A 24 3.278 12.102 -10.018 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.368 11.310 -7.965 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.467 12.623 -9.123 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.476 12.445 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.936 13.414 -6.836 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.671 13.733 -8.842 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.840 14.696 -7.387 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.879 14.535 -9.642 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.749 15.850 -9.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.732 16.563 -8.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.809 16.060 -7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.049 15.066 -7.698 1.00 0.00 H new ATOM 425 N CYS A 25 4.964 9.243 -9.706 1.00 0.00 N ATOM 426 CA CYS A 25 5.599 8.175 -10.486 1.00 0.00 C ATOM 427 C CYS A 25 4.584 7.108 -10.827 1.00 0.00 C ATOM 428 O CYS A 25 4.526 6.597 -11.945 1.00 0.00 O ATOM 429 CB CYS A 25 6.704 7.443 -9.705 1.00 0.00 C ATOM 430 SG CYS A 25 7.871 8.471 -8.776 1.00 0.00 S ATOM 0 H CYS A 25 4.968 9.090 -8.698 1.00 0.00 H new ATOM 0 HA CYS A 25 6.016 8.665 -11.366 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.227 6.756 -9.006 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.273 6.837 -10.410 1.00 0.00 H new ATOM 0 HG CYS A 25 7.762 8.212 -7.507 1.00 0.00 H new ATOM 435 N GLY A 26 3.772 6.797 -9.835 1.00 0.00 N ATOM 436 CA GLY A 26 3.091 5.532 -9.802 1.00 0.00 C ATOM 437 C GLY A 26 3.861 4.567 -8.928 1.00 0.00 C ATOM 438 O GLY A 26 3.749 3.349 -9.059 1.00 0.00 O ATOM 0 H GLY A 26 3.572 7.409 -9.044 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.080 5.661 -9.416 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.998 5.131 -10.811 1.00 0.00 H new ATOM 442 N ALA A 27 4.672 5.136 -8.036 1.00 0.00 N ATOM 443 CA ALA A 27 5.498 4.359 -7.126 1.00 0.00 C ATOM 444 C ALA A 27 4.685 3.882 -5.941 1.00 0.00 C ATOM 445 O ALA A 27 4.281 4.679 -5.094 1.00 0.00 O ATOM 446 CB ALA A 27 6.689 5.182 -6.646 1.00 0.00 C ATOM 0 H ALA A 27 4.771 6.145 -7.928 1.00 0.00 H new ATOM 0 HA ALA A 27 5.870 3.489 -7.667 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.295 4.583 -5.966 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.293 5.481 -7.502 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.331 6.071 -6.126 1.00 0.00 H new ATOM 452 N LEU A 28 4.442 2.592 -5.894 1.00 0.00 N ATOM 453 CA LEU A 28 3.688 2.003 -4.806 1.00 0.00 C ATOM 454 C LEU A 28 4.610 1.759 -3.624 1.00 0.00 C ATOM 455 O LEU A 28 5.533 0.947 -3.701 1.00 0.00 O ATOM 456 CB LEU A 28 3.032 0.697 -5.255 1.00 0.00 C ATOM 457 CG LEU A 28 2.279 0.784 -6.584 1.00 0.00 C ATOM 458 CD1 LEU A 28 3.112 0.202 -7.714 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.937 0.077 -6.491 1.00 0.00 C ATOM 0 H LEU A 28 4.757 1.926 -6.600 1.00 0.00 H new ATOM 0 HA LEU A 28 2.898 2.691 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.802 -0.070 -5.339 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.338 0.370 -4.481 1.00 0.00 H new ATOM 0 HG LEU A 28 2.096 1.836 -6.801 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.557 0.274 -8.649 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.045 0.758 -7.802 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.332 -0.844 -7.502 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.419 0.152 -7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.095 -0.973 -6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.333 0.545 -5.714 1.00 0.00 H new ATOM 471 N ASN A 29 4.375 2.477 -2.538 1.00 0.00 N ATOM 472 CA ASN A 29 5.225 2.378 -1.373 1.00 0.00 C ATOM 473 C ASN A 29 4.522 1.568 -0.304 1.00 0.00 C ATOM 474 O ASN A 29 3.290 1.464 -0.313 1.00 0.00 O ATOM 475 CB ASN A 29 5.568 3.771 -0.845 1.00 0.00 C ATOM 476 CG ASN A 29 6.490 4.532 -1.779 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.704 4.492 -1.631 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.926 5.221 -2.757 1.00 0.00 N ATOM 0 H ASN A 29 3.601 3.134 -2.443 1.00 0.00 H new ATOM 0 HA ASN A 29 6.154 1.879 -1.648 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.649 4.339 -0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.040 3.680 0.133 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.507 5.740 -3.416 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.911 5.233 -2.852 1.00 0.00 H new ATOM 485 N PRO A 30 5.275 0.965 0.625 1.00 0.00 N ATOM 486 CA PRO A 30 4.680 0.202 1.708 1.00 0.00 C ATOM 487 C PRO A 30 3.827 1.086 2.599 1.00 0.00 C ATOM 488 O PRO A 30 4.007 2.303 2.644 1.00 0.00 O ATOM 489 CB PRO A 30 5.881 -0.347 2.484 1.00 0.00 C ATOM 490 CG PRO A 30 7.018 0.535 2.112 1.00 0.00 C ATOM 491 CD PRO A 30 6.748 0.983 0.701 1.00 0.00 C ATOM 0 HA PRO A 30 4.018 -0.583 1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.700 -0.325 3.559 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.083 -1.384 2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.087 1.389 2.786 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.965 -0.000 2.177 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.150 1.978 0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.198 0.311 -0.029 1.00 0.00 H new ATOM 499 N ILE A 31 2.903 0.467 3.307 1.00 0.00 N ATOM 500 CA ILE A 31 2.038 1.177 4.236 1.00 0.00 C ATOM 501 C ILE A 31 2.866 1.804 5.368 1.00 0.00 C ATOM 502 O ILE A 31 2.382 2.645 6.119 1.00 0.00 O ATOM 503 CB ILE A 31 0.962 0.231 4.824 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.563 -0.770 5.833 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.246 -0.508 3.698 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.424 -1.858 5.219 1.00 0.00 C ATOM 0 H ILE A 31 2.729 -0.537 3.257 1.00 0.00 H new ATOM 0 HA ILE A 31 1.533 1.972 3.687 1.00 0.00 H new ATOM 0 HB ILE A 31 0.242 0.843 5.367 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.162 -0.218 6.557 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.749 -1.240 6.385 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.509 -1.171 4.120 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.234 0.214 3.037 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.968 -1.095 3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.801 -2.511 6.006 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.828 -2.441 4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.263 -1.404 4.692 1.00 0.00 H new ATOM 518 N ARG A 32 4.128 1.383 5.461 1.00 0.00 N ATOM 519 CA ARG A 32 5.056 1.891 6.467 1.00 0.00 C ATOM 520 C ARG A 32 5.820 3.111 5.957 1.00 0.00 C ATOM 521 O ARG A 32 6.434 3.839 6.738 1.00 0.00 O ATOM 522 CB ARG A 32 6.058 0.804 6.846 1.00 0.00 C ATOM 523 CG ARG A 32 5.420 -0.455 7.402 1.00 0.00 C ATOM 524 CD ARG A 32 4.873 -0.236 8.805 1.00 0.00 C ATOM 525 NE ARG A 32 5.933 0.114 9.750 1.00 0.00 N ATOM 526 CZ ARG A 32 5.892 -0.149 11.059 1.00 0.00 C ATOM 527 NH1 ARG A 32 4.829 -0.738 11.598 1.00 0.00 N ATOM 528 NH2 ARG A 32 6.917 0.180 11.830 1.00 0.00 N ATOM 0 H ARG A 32 4.533 0.681 4.841 1.00 0.00 H new ATOM 0 HA ARG A 32 4.470 2.185 7.338 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.646 0.543 5.966 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.751 1.205 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.613 -0.776 6.743 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.156 -1.259 7.420 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.127 0.558 8.785 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.367 -1.140 9.144 1.00 0.00 H new ATOM 0 HE ARG A 32 6.758 0.590 9.385 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.035 -0.993 11.011 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.807 -0.935 12.599 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.736 0.633 11.424 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.888 -0.020 12.830 1.00 0.00 H new ATOM 542 N ALA A 33 5.798 3.321 4.647 1.00 0.00 N ATOM 543 CA ALA A 33 6.536 4.421 4.044 1.00 0.00 C ATOM 544 C ALA A 33 5.739 5.698 4.124 1.00 0.00 C ATOM 545 O ALA A 33 4.605 5.764 3.656 1.00 0.00 O ATOM 546 CB ALA A 33 6.876 4.124 2.600 1.00 0.00 C ATOM 0 H ALA A 33 5.279 2.745 3.984 1.00 0.00 H new ATOM 0 HA ALA A 33 7.465 4.541 4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.427 4.963 2.176 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.489 3.224 2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.957 3.970 2.034 1.00 0.00 H new ATOM 552 N THR A 34 6.333 6.708 4.708 1.00 0.00 N ATOM 553 CA THR A 34 5.661 7.972 4.889 1.00 0.00 C ATOM 554 C THR A 34 5.578 8.756 3.579 1.00 0.00 C ATOM 555 O THR A 34 4.705 9.608 3.415 1.00 0.00 O ATOM 556 CB THR A 34 6.368 8.811 5.971 1.00 0.00 C ATOM 557 OG1 THR A 34 5.684 10.054 6.180 1.00 0.00 O ATOM 558 CG2 THR A 34 7.812 9.075 5.582 1.00 0.00 C ATOM 0 H THR A 34 7.287 6.680 5.069 1.00 0.00 H new ATOM 0 HA THR A 34 4.643 7.760 5.217 1.00 0.00 H new ATOM 0 HB THR A 34 6.351 8.243 6.901 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.148 10.571 6.872 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.295 9.669 6.358 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.338 8.127 5.470 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.841 9.619 4.638 1.00 0.00 H new ATOM 566 N LYS A 35 6.474 8.465 2.642 1.00 0.00 N ATOM 567 CA LYS A 35 6.478 9.163 1.368 1.00 0.00 C ATOM 568 C LYS A 35 7.021 8.279 0.259 1.00 0.00 C ATOM 569 O LYS A 35 7.410 7.139 0.495 1.00 0.00 O ATOM 570 CB LYS A 35 7.286 10.457 1.462 1.00 0.00 C ATOM 571 CG LYS A 35 8.748 10.264 1.764 1.00 0.00 C ATOM 572 CD LYS A 35 9.393 11.596 2.083 1.00 0.00 C ATOM 573 CE LYS A 35 10.690 11.427 2.835 1.00 0.00 C ATOM 574 NZ LYS A 35 10.483 10.926 4.219 1.00 0.00 N ATOM 0 H LYS A 35 7.200 7.756 2.742 1.00 0.00 H new ATOM 0 HA LYS A 35 5.446 9.415 1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.192 10.998 0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.849 11.087 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.867 9.583 2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.246 9.805 0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.578 12.141 1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.706 12.200 2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.333 10.733 2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.212 12.383 2.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.328 11.126 4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.659 11.401 4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.316 9.900 4.195 1.00 0.00 H new ATOM 588 N CYS A 36 7.040 8.823 -0.948 1.00 0.00 N ATOM 589 CA CYS A 36 7.518 8.104 -2.121 1.00 0.00 C ATOM 590 C CYS A 36 9.005 7.814 -1.993 1.00 0.00 C ATOM 591 O CYS A 36 9.785 8.716 -1.713 1.00 0.00 O ATOM 592 CB CYS A 36 7.271 8.955 -3.357 1.00 0.00 C ATOM 593 SG CYS A 36 7.869 8.246 -4.927 1.00 0.00 S ATOM 0 H CYS A 36 6.725 9.773 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 36 6.983 7.158 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.200 9.136 -3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.747 9.924 -3.211 1.00 0.00 H new ATOM 0 HG CYS A 36 8.002 9.193 -5.808 1.00 0.00 H new ATOM 598 N ARG A 37 9.404 6.572 -2.204 1.00 0.00 N ATOM 599 CA ARG A 37 10.819 6.222 -2.163 1.00 0.00 C ATOM 600 C ARG A 37 11.523 6.609 -3.466 1.00 0.00 C ATOM 601 O ARG A 37 12.685 6.275 -3.677 1.00 0.00 O ATOM 602 CB ARG A 37 10.995 4.728 -1.854 1.00 0.00 C ATOM 603 CG ARG A 37 10.341 3.802 -2.869 1.00 0.00 C ATOM 604 CD ARG A 37 10.121 2.406 -2.303 1.00 0.00 C ATOM 605 NE ARG A 37 11.369 1.747 -1.927 1.00 0.00 N ATOM 606 CZ ARG A 37 11.554 0.429 -1.976 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.578 -0.365 -2.404 1.00 0.00 N ATOM 608 NH2 ARG A 37 12.720 -0.089 -1.610 1.00 0.00 N ATOM 0 H ARG A 37 8.777 5.793 -2.404 1.00 0.00 H new ATOM 0 HA ARG A 37 11.288 6.790 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.060 4.501 -1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.579 4.520 -0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.385 4.222 -3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.967 3.739 -3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.472 2.471 -1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.601 1.796 -3.042 1.00 0.00 H new ATOM 0 HE ARG A 37 12.143 2.330 -1.609 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.686 0.035 -2.695 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.721 -1.374 -2.441 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.472 0.522 -1.292 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.864 -1.098 -1.647 1.00 0.00 H new ATOM 622 N ARG A 38 10.805 7.320 -4.335 1.00 0.00 N ATOM 623 CA ARG A 38 11.382 7.821 -5.585 1.00 0.00 C ATOM 624 C ARG A 38 11.384 9.351 -5.624 1.00 0.00 C ATOM 625 O ARG A 38 12.342 9.960 -6.090 1.00 0.00 O ATOM 626 CB ARG A 38 10.649 7.249 -6.810 1.00 0.00 C ATOM 627 CG ARG A 38 11.095 5.840 -7.188 1.00 0.00 C ATOM 628 CD ARG A 38 10.679 4.817 -6.143 1.00 0.00 C ATOM 629 NE ARG A 38 11.389 3.547 -6.286 1.00 0.00 N ATOM 630 CZ ARG A 38 10.795 2.361 -6.391 1.00 0.00 C ATOM 631 NH1 ARG A 38 9.476 2.280 -6.523 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.527 1.256 -6.399 1.00 0.00 N ATOM 0 H ARG A 38 9.824 7.563 -4.198 1.00 0.00 H new ATOM 0 HA ARG A 38 12.417 7.481 -5.622 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.578 7.240 -6.610 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.809 7.912 -7.660 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.666 5.569 -8.153 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.179 5.821 -7.305 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.865 5.223 -5.149 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.606 4.640 -6.220 1.00 0.00 H new ATOM 0 HE ARG A 38 12.408 3.572 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.912 3.130 -6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.027 1.368 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.542 1.316 -6.325 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.075 0.345 -6.479 1.00 0.00 H new ATOM 646 N CYS A 39 10.324 9.976 -5.116 1.00 0.00 N ATOM 647 CA CYS A 39 10.265 11.438 -5.051 1.00 0.00 C ATOM 648 C CYS A 39 10.743 11.895 -3.696 1.00 0.00 C ATOM 649 O CYS A 39 11.436 12.904 -3.571 1.00 0.00 O ATOM 650 CB CYS A 39 8.840 11.992 -5.202 1.00 0.00 C ATOM 651 SG CYS A 39 7.937 11.550 -6.710 1.00 0.00 S ATOM 0 H CYS A 39 9.501 9.500 -4.746 1.00 0.00 H new ATOM 0 HA CYS A 39 10.884 11.801 -5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.254 11.656 -4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.892 13.079 -5.146 1.00 0.00 H new ATOM 0 HG CYS A 39 6.922 10.799 -6.403 1.00 0.00 H new ATOM 656 N HIS A 40 10.361 11.114 -2.686 1.00 0.00 N ATOM 657 CA HIS A 40 10.365 11.562 -1.308 1.00 0.00 C ATOM 658 C HIS A 40 9.350 12.678 -1.176 1.00 0.00 C ATOM 659 O HIS A 40 9.603 13.735 -0.604 1.00 0.00 O ATOM 660 CB HIS A 40 11.743 11.994 -0.831 1.00 0.00 C ATOM 661 CG HIS A 40 12.737 10.877 -0.823 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.981 10.964 -1.401 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.649 9.632 -0.304 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.619 9.821 -1.236 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.833 8.993 -0.572 1.00 0.00 N ATOM 0 H HIS A 40 10.041 10.153 -2.808 1.00 0.00 H new ATOM 0 HA HIS A 40 10.092 10.727 -0.663 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.109 12.794 -1.474 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.660 12.406 0.175 1.00 0.00 H new ATOM 0 HD2 HIS A 40 11.803 9.217 0.224 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.617 9.600 -1.585 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.067 8.037 -0.303 1.00 0.00 H new ATOM 674 N SER A 41 8.185 12.379 -1.713 1.00 0.00 N ATOM 675 CA SER A 41 7.059 13.271 -1.745 1.00 0.00 C ATOM 676 C SER A 41 5.892 12.495 -1.196 1.00 0.00 C ATOM 677 O SER A 41 5.693 11.331 -1.561 1.00 0.00 O ATOM 678 CB SER A 41 6.779 13.734 -3.180 1.00 0.00 C ATOM 679 OG SER A 41 7.838 14.536 -3.675 1.00 0.00 O ATOM 0 H SER A 41 7.996 11.478 -2.152 1.00 0.00 H new ATOM 0 HA SER A 41 7.246 14.168 -1.155 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.644 12.866 -3.825 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.847 14.299 -3.207 1.00 0.00 H new ATOM 0 HG SER A 41 7.635 14.816 -4.592 1.00 0.00 H new ATOM 685 N THR A 42 5.145 13.102 -0.314 1.00 0.00 N ATOM 686 CA THR A 42 4.127 12.389 0.415 1.00 0.00 C ATOM 687 C THR A 42 2.815 12.344 -0.363 1.00 0.00 C ATOM 688 O THR A 42 1.729 12.242 0.208 1.00 0.00 O ATOM 689 CB THR A 42 3.953 13.033 1.796 1.00 0.00 C ATOM 690 OG1 THR A 42 3.704 14.440 1.656 1.00 0.00 O ATOM 691 CG2 THR A 42 5.221 12.818 2.612 1.00 0.00 C ATOM 0 H THR A 42 5.221 14.092 -0.081 1.00 0.00 H new ATOM 0 HA THR A 42 4.439 11.353 0.550 1.00 0.00 H new ATOM 0 HB THR A 42 3.105 12.573 2.303 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.593 14.842 2.543 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.103 13.274 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.403 11.749 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.066 13.277 2.099 1.00 0.00 H new ATOM 699 N ASN A 43 2.947 12.343 -1.684 1.00 0.00 N ATOM 700 CA ASN A 43 1.808 12.343 -2.586 1.00 0.00 C ATOM 701 C ASN A 43 1.478 10.927 -3.024 1.00 0.00 C ATOM 702 O ASN A 43 1.542 10.588 -4.210 1.00 0.00 O ATOM 703 CB ASN A 43 2.095 13.217 -3.806 1.00 0.00 C ATOM 704 CG ASN A 43 1.835 14.686 -3.547 1.00 0.00 C ATOM 705 OD1 ASN A 43 0.741 15.184 -3.794 1.00 0.00 O ATOM 706 ND2 ASN A 43 2.834 15.390 -3.046 1.00 0.00 N ATOM 0 H ASN A 43 3.850 12.342 -2.158 1.00 0.00 H new ATOM 0 HA ASN A 43 0.949 12.753 -2.055 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.134 13.084 -4.107 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.477 12.884 -4.640 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.710 16.384 -2.851 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.729 14.940 -2.854 1.00 0.00 H new ATOM 713 N LEU A 44 1.149 10.099 -2.054 1.00 0.00 N ATOM 714 CA LEU A 44 0.762 8.725 -2.310 1.00 0.00 C ATOM 715 C LEU A 44 -0.723 8.565 -2.053 1.00 0.00 C ATOM 716 O LEU A 44 -1.304 9.320 -1.275 1.00 0.00 O ATOM 717 CB LEU A 44 1.539 7.784 -1.395 1.00 0.00 C ATOM 718 CG LEU A 44 2.996 8.170 -1.153 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.618 7.238 -0.133 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.791 8.147 -2.448 1.00 0.00 C ATOM 0 H LEU A 44 1.142 10.358 -1.067 1.00 0.00 H new ATOM 0 HA LEU A 44 0.985 8.478 -3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.028 7.734 -0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.511 6.782 -1.823 1.00 0.00 H new ATOM 0 HG LEU A 44 3.020 9.188 -0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.657 7.522 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.069 7.307 0.806 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.576 6.214 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.825 8.426 -2.245 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.763 7.144 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.356 8.854 -3.154 1.00 0.00 H new ATOM 732 N ARG A 45 -1.341 7.596 -2.699 1.00 0.00 N ATOM 733 CA ARG A 45 -2.741 7.314 -2.442 1.00 0.00 C ATOM 734 C ARG A 45 -2.955 5.829 -2.179 1.00 0.00 C ATOM 735 O ARG A 45 -2.496 4.976 -2.939 1.00 0.00 O ATOM 736 CB ARG A 45 -3.646 7.821 -3.575 1.00 0.00 C ATOM 737 CG ARG A 45 -3.424 7.175 -4.927 1.00 0.00 C ATOM 738 CD ARG A 45 -2.658 8.099 -5.852 1.00 0.00 C ATOM 739 NE ARG A 45 -3.049 7.922 -7.248 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.218 7.588 -8.232 1.00 0.00 C ATOM 741 NH1 ARG A 45 -0.957 7.290 -7.971 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.660 7.531 -9.478 1.00 0.00 N ATOM 0 H ARG A 45 -0.903 6.996 -3.398 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.026 7.860 -1.543 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.685 7.665 -3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.502 8.896 -3.678 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.874 6.242 -4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.385 6.921 -5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.831 9.134 -5.555 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.589 7.912 -5.748 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.031 8.065 -7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.615 7.315 -7.010 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.326 7.035 -8.730 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.636 7.743 -9.683 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.024 7.275 -10.233 1.00 0.00 H new ATOM 756 N LEU A 46 -3.625 5.542 -1.071 1.00 0.00 N ATOM 757 CA LEU A 46 -3.878 4.175 -0.637 1.00 0.00 C ATOM 758 C LEU A 46 -5.082 3.616 -1.391 1.00 0.00 C ATOM 759 O LEU A 46 -6.150 4.230 -1.415 1.00 0.00 O ATOM 760 CB LEU A 46 -4.104 4.165 0.890 1.00 0.00 C ATOM 761 CG LEU A 46 -4.062 2.798 1.594 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.388 2.070 1.467 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.940 1.940 1.041 1.00 0.00 C ATOM 0 H LEU A 46 -4.009 6.252 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 46 -3.022 3.538 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.350 4.805 1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.074 4.620 1.092 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.874 2.981 2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.325 1.108 1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.177 2.669 1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.616 1.910 0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.930 0.978 1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.096 1.780 -0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.986 2.444 1.197 1.00 0.00 H new ATOM 775 N LYS A 47 -4.899 2.470 -2.033 1.00 0.00 N ATOM 776 CA LYS A 47 -5.955 1.885 -2.847 1.00 0.00 C ATOM 777 C LYS A 47 -6.816 0.923 -2.036 1.00 0.00 C ATOM 778 O LYS A 47 -6.295 0.087 -1.300 1.00 0.00 O ATOM 779 CB LYS A 47 -5.365 1.153 -4.050 1.00 0.00 C ATOM 780 CG LYS A 47 -4.557 2.044 -4.979 1.00 0.00 C ATOM 781 CD LYS A 47 -4.099 1.285 -6.215 1.00 0.00 C ATOM 782 CE LYS A 47 -3.194 0.116 -5.856 1.00 0.00 C ATOM 783 NZ LYS A 47 -2.813 -0.674 -7.055 1.00 0.00 N ATOM 0 H LYS A 47 -4.034 1.930 -2.006 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.586 2.702 -3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.727 0.344 -3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.175 0.694 -4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.160 2.901 -5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.689 2.435 -4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.969 0.918 -6.759 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.569 1.964 -6.883 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.295 0.489 -5.366 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.702 -0.531 -5.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.196 -1.462 -6.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.669 -1.051 -7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.306 -0.063 -7.727 1.00 0.00 H new