USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 23 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-0.017) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -36:sc= -0.752 USER MOD Single : A 35 ASN : amide:sc= -2.39! K(o=-2.4!,f=-0.36) USER MOD Single : A 37 LYS NZ :NH3+ 171:sc=-0.00323 (180deg=-0.0791) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.314 1.495 -0.176 1.00 0.00 N ATOM 254 CA LEU A 19 4.458 1.069 1.212 1.00 0.00 C ATOM 255 C LEU A 19 3.433 0.012 1.594 1.00 0.00 C ATOM 256 O LEU A 19 3.757 -0.925 2.320 1.00 0.00 O ATOM 257 CB LEU A 19 4.395 2.279 2.157 1.00 0.00 C ATOM 258 CG LEU A 19 3.190 3.212 1.982 1.00 0.00 C ATOM 259 CD1 LEU A 19 2.046 2.803 2.896 1.00 0.00 C ATOM 260 CD2 LEU A 19 3.597 4.653 2.248 1.00 0.00 C ATOM 0 HA LEU A 19 5.439 0.605 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.399 1.913 3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.304 2.865 2.025 1.00 0.00 H new ATOM 0 HG LEU A 19 2.842 3.131 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.205 3.481 2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.737 1.785 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.375 2.849 3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.733 5.305 2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.972 4.743 3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.379 4.946 1.547 1.00 0.00 H new ATOM 272 N CYS A 20 2.206 0.138 1.092 1.00 0.00 N ATOM 273 CA CYS A 20 1.163 -0.845 1.392 1.00 0.00 C ATOM 274 C CYS A 20 1.508 -2.202 0.766 1.00 0.00 C ATOM 275 O CYS A 20 0.839 -3.205 1.014 1.00 0.00 O ATOM 276 CB CYS A 20 -0.214 -0.351 0.924 1.00 0.00 C ATOM 277 SG CYS A 20 -1.320 0.175 2.286 1.00 0.00 S ATOM 0 H CYS A 20 1.910 0.901 0.483 1.00 0.00 H new ATOM 0 HA CYS A 20 1.115 -0.972 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.075 0.486 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.702 -1.146 0.361 1.00 0.00 H new ATOM 282 N ALA A 21 2.582 -2.220 -0.026 1.00 0.00 N ATOM 283 CA ALA A 21 3.061 -3.437 -0.670 1.00 0.00 C ATOM 284 C ALA A 21 3.559 -4.425 0.372 1.00 0.00 C ATOM 285 O ALA A 21 3.385 -5.629 0.216 1.00 0.00 O ATOM 286 CB ALA A 21 4.180 -3.116 -1.648 1.00 0.00 C ATOM 0 H ALA A 21 3.140 -1.392 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 21 2.231 -3.884 -1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.526 -4.036 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.810 -2.433 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.007 -2.649 -1.114 1.00 0.00 H new ATOM 292 N ALA A 22 4.180 -3.907 1.436 1.00 0.00 N ATOM 293 CA ALA A 22 4.707 -4.754 2.506 1.00 0.00 C ATOM 294 C ALA A 22 3.620 -5.674 3.056 1.00 0.00 C ATOM 295 O ALA A 22 3.825 -6.882 3.187 1.00 0.00 O ATOM 296 CB ALA A 22 5.294 -3.898 3.619 1.00 0.00 C ATOM 0 H ALA A 22 4.329 -2.908 1.578 1.00 0.00 H new ATOM 0 HA ALA A 22 5.500 -5.376 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.682 -4.543 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.103 -3.286 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.518 -3.251 4.028 1.00 0.00 H new ATOM 302 N HIS A 23 2.463 -5.091 3.347 1.00 0.00 N ATOM 303 CA HIS A 23 1.310 -5.826 3.859 1.00 0.00 C ATOM 304 C HIS A 23 0.906 -6.922 2.870 1.00 0.00 C ATOM 305 O HIS A 23 0.595 -8.052 3.257 1.00 0.00 O ATOM 306 CB HIS A 23 0.158 -4.823 4.081 1.00 0.00 C ATOM 307 CG HIS A 23 -1.154 -5.389 4.558 1.00 0.00 C ATOM 308 ND1 HIS A 23 -2.228 -4.587 4.868 1.00 0.00 N ATOM 309 CD2 HIS A 23 -1.580 -6.659 4.748 1.00 0.00 C ATOM 310 CE1 HIS A 23 -3.251 -5.335 5.224 1.00 0.00 C ATOM 311 NE2 HIS A 23 -2.889 -6.602 5.159 1.00 0.00 N ATOM 0 H HIS A 23 2.296 -4.091 3.234 1.00 0.00 H new ATOM 0 HA HIS A 23 1.554 -6.310 4.804 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.490 -4.079 4.805 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.020 -4.297 3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.996 -7.556 4.603 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.224 -4.972 5.520 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.481 -7.403 5.377 1.00 0.00 H new ATOM 320 N CYS A 24 0.916 -6.566 1.597 1.00 0.00 N ATOM 321 CA CYS A 24 0.553 -7.480 0.525 1.00 0.00 C ATOM 322 C CYS A 24 1.567 -8.606 0.355 1.00 0.00 C ATOM 323 O CYS A 24 1.225 -9.783 0.455 1.00 0.00 O ATOM 324 CB CYS A 24 0.439 -6.692 -0.778 1.00 0.00 C ATOM 325 SG CYS A 24 -0.796 -5.362 -0.711 1.00 0.00 S ATOM 0 H CYS A 24 1.176 -5.634 1.276 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.400 -7.941 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.411 -6.263 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.182 -7.376 -1.586 1.00 0.00 H new ATOM 330 N ILE A 25 2.807 -8.228 0.088 1.00 0.00 N ATOM 331 CA ILE A 25 3.891 -9.175 -0.126 1.00 0.00 C ATOM 332 C ILE A 25 4.038 -10.148 1.043 1.00 0.00 C ATOM 333 O ILE A 25 4.308 -11.333 0.841 1.00 0.00 O ATOM 334 CB ILE A 25 5.214 -8.421 -0.378 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.079 -7.551 -1.636 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.377 -9.395 -0.525 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.207 -6.557 -1.811 1.00 0.00 C ATOM 0 H ILE A 25 3.092 -7.251 0.013 1.00 0.00 H new ATOM 0 HA ILE A 25 3.646 -9.767 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 25 5.421 -7.781 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.037 -8.198 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.133 -7.011 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.297 -8.839 -0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.478 -9.982 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.189 -10.062 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.044 -5.978 -2.720 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.236 -5.885 -0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.154 -7.091 -1.886 1.00 0.00 H new ATOM 349 N ALA A 26 3.836 -9.649 2.257 1.00 0.00 N ATOM 350 CA ALA A 26 3.931 -10.478 3.454 1.00 0.00 C ATOM 351 C ALA A 26 2.915 -11.617 3.429 1.00 0.00 C ATOM 352 O ALA A 26 3.188 -12.714 3.911 1.00 0.00 O ATOM 353 CB ALA A 26 3.732 -9.631 4.701 1.00 0.00 C ATOM 0 H ALA A 26 3.605 -8.672 2.439 1.00 0.00 H new ATOM 0 HA ALA A 26 4.929 -10.917 3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.806 -10.263 5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.500 -8.858 4.742 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.748 -9.163 4.670 1.00 0.00 H new ATOM 359 N ARG A 27 1.742 -11.352 2.869 1.00 0.00 N ATOM 360 CA ARG A 27 0.689 -12.359 2.795 1.00 0.00 C ATOM 361 C ARG A 27 0.661 -13.051 1.435 1.00 0.00 C ATOM 362 O ARG A 27 -0.388 -13.499 0.978 1.00 0.00 O ATOM 363 CB ARG A 27 -0.660 -11.720 3.112 1.00 0.00 C ATOM 364 CG ARG A 27 -0.797 -11.356 4.577 1.00 0.00 C ATOM 365 CD ARG A 27 -1.894 -10.334 4.809 1.00 0.00 C ATOM 366 NE ARG A 27 -2.003 -9.964 6.221 1.00 0.00 N ATOM 367 CZ ARG A 27 -1.033 -9.367 6.923 1.00 0.00 C ATOM 368 NH1 ARG A 27 0.096 -8.988 6.327 1.00 0.00 N ATOM 369 NH2 ARG A 27 -1.201 -9.133 8.216 1.00 0.00 N ATOM 0 H ARG A 27 1.495 -10.451 2.460 1.00 0.00 H new ATOM 0 HA ARG A 27 0.901 -13.128 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.786 -10.824 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.459 -12.408 2.835 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.011 -12.255 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.151 -10.960 4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.692 -9.443 4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.846 -10.738 4.465 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.877 -10.176 6.702 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.226 -9.152 5.329 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.831 -8.533 6.869 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.069 -9.408 8.675 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.462 -8.678 8.752 1.00 0.00 H new ATOM 383 N ARG A 28 1.835 -13.163 0.824 1.00 0.00 N ATOM 384 CA ARG A 28 2.011 -13.831 -0.469 1.00 0.00 C ATOM 385 C ARG A 28 1.299 -13.111 -1.622 1.00 0.00 C ATOM 386 O ARG A 28 0.925 -13.740 -2.614 1.00 0.00 O ATOM 387 CB ARG A 28 1.543 -15.290 -0.394 1.00 0.00 C ATOM 388 CG ARG A 28 2.244 -16.100 0.687 1.00 0.00 C ATOM 389 CD ARG A 28 1.760 -17.543 0.718 1.00 0.00 C ATOM 390 NE ARG A 28 0.315 -17.642 0.930 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.338 -18.787 1.113 1.00 0.00 C ATOM 392 NH1 ARG A 28 0.324 -19.938 1.169 1.00 0.00 N ATOM 393 NH2 ARG A 28 -1.657 -18.778 1.252 1.00 0.00 N ATOM 0 H ARG A 28 2.702 -12.791 1.212 1.00 0.00 H new ATOM 0 HA ARG A 28 3.079 -13.800 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.469 -15.309 -0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.711 -15.767 -1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.320 -16.082 0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.069 -15.637 1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.021 -18.031 -0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.279 -18.080 1.512 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.226 -16.778 0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.339 -19.948 1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.183 -20.812 1.310 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.167 -17.895 1.218 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.161 -19.654 1.392 1.00 0.00 H new ATOM 407 N TYR A 29 1.156 -11.794 -1.522 1.00 0.00 N ATOM 408 CA TYR A 29 0.543 -11.013 -2.595 1.00 0.00 C ATOM 409 C TYR A 29 1.632 -10.267 -3.348 1.00 0.00 C ATOM 410 O TYR A 29 2.724 -10.064 -2.818 1.00 0.00 O ATOM 411 CB TYR A 29 -0.497 -10.008 -2.079 1.00 0.00 C ATOM 412 CG TYR A 29 -1.784 -10.626 -1.584 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.860 -11.234 -0.340 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.933 -10.583 -2.362 1.00 0.00 C ATOM 415 CE1 TYR A 29 -3.043 -11.787 0.113 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.118 -11.132 -1.917 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.168 -11.733 -0.680 1.00 0.00 C ATOM 418 OH TYR A 29 -5.347 -12.282 -0.236 1.00 0.00 O ATOM 0 H TYR A 29 1.454 -11.246 -0.715 1.00 0.00 H new ATOM 0 HA TYR A 29 0.020 -11.710 -3.250 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.052 -9.430 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.732 -9.306 -2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.980 -11.276 0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.899 -10.111 -3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.085 -12.259 1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.002 -11.090 -2.536 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.042 -12.157 -0.915 1.00 0.00 H new ATOM 428 N ARG A 30 1.347 -9.856 -4.572 1.00 0.00 N ATOM 429 CA ARG A 30 2.328 -9.127 -5.359 1.00 0.00 C ATOM 430 C ARG A 30 2.321 -7.655 -4.981 1.00 0.00 C ATOM 431 O ARG A 30 3.372 -7.036 -4.815 1.00 0.00 O ATOM 432 CB ARG A 30 2.067 -9.284 -6.858 1.00 0.00 C ATOM 433 CG ARG A 30 2.339 -10.684 -7.379 1.00 0.00 C ATOM 434 CD ARG A 30 2.479 -10.692 -8.889 1.00 0.00 C ATOM 435 NE ARG A 30 2.828 -12.015 -9.407 1.00 0.00 N ATOM 436 CZ ARG A 30 3.244 -12.237 -10.652 1.00 0.00 C ATOM 437 NH1 ARG A 30 3.434 -11.219 -11.482 1.00 0.00 N ATOM 438 NH2 ARG A 30 3.497 -13.473 -11.057 1.00 0.00 N ATOM 0 H ARG A 30 0.454 -10.012 -5.039 1.00 0.00 H new ATOM 0 HA ARG A 30 3.309 -9.548 -5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.030 -9.023 -7.067 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.690 -8.575 -7.403 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.251 -11.073 -6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.527 -11.349 -7.083 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.543 -10.363 -9.340 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.245 -9.975 -9.185 1.00 0.00 H new ATOM 0 HE ARG A 30 2.748 -12.814 -8.778 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.261 -10.265 -11.166 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.753 -11.391 -12.436 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.373 -14.256 -10.415 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.816 -13.642 -12.011 1.00 0.00 H new ATOM 452 N GLY A 31 1.128 -7.109 -4.847 1.00 0.00 N ATOM 453 CA GLY A 31 0.976 -5.715 -4.494 1.00 0.00 C ATOM 454 C GLY A 31 -0.294 -5.148 -5.096 1.00 0.00 C ATOM 455 O GLY A 31 -0.542 -5.301 -6.291 1.00 0.00 O ATOM 0 H GLY A 31 0.250 -7.612 -4.978 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.949 -5.610 -3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.837 -5.149 -4.848 1.00 0.00 H new ATOM 459 N GLY A 32 -1.117 -4.524 -4.272 1.00 0.00 N ATOM 460 CA GLY A 32 -2.372 -3.975 -4.751 1.00 0.00 C ATOM 461 C GLY A 32 -2.219 -2.707 -5.566 1.00 0.00 C ATOM 462 O GLY A 32 -2.831 -2.574 -6.623 1.00 0.00 O ATOM 0 H GLY A 32 -0.941 -4.386 -3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.877 -4.726 -5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.017 -3.770 -3.896 1.00 0.00 H new ATOM 466 N TYR A 33 -1.413 -1.774 -5.065 1.00 0.00 N ATOM 467 CA TYR A 33 -1.178 -0.498 -5.735 1.00 0.00 C ATOM 468 C TYR A 33 -2.514 0.214 -6.003 1.00 0.00 C ATOM 469 O TYR A 33 -2.744 0.777 -7.071 1.00 0.00 O ATOM 470 CB TYR A 33 -0.345 -0.736 -7.005 1.00 0.00 C ATOM 471 CG TYR A 33 -0.074 0.486 -7.861 1.00 0.00 C ATOM 472 CD1 TYR A 33 0.538 1.613 -7.334 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.431 0.503 -9.204 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.787 2.723 -8.117 1.00 0.00 C ATOM 475 CE2 TYR A 33 -0.186 1.609 -9.993 1.00 0.00 C ATOM 476 CZ TYR A 33 0.422 2.717 -9.444 1.00 0.00 C ATOM 477 OH TYR A 33 0.674 3.819 -10.229 1.00 0.00 O ATOM 0 H TYR A 33 -0.906 -1.881 -4.186 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.601 0.170 -5.095 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.611 -1.169 -6.712 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.857 -1.478 -7.618 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.825 1.623 -6.293 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.908 -0.363 -9.638 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.266 3.592 -7.690 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.469 1.606 -11.035 1.00 0.00 H new ATOM 0 HH TYR A 33 0.355 3.651 -11.140 1.00 0.00 H new ATOM 487 N CYS A 34 -3.384 0.174 -4.984 1.00 0.00 N ATOM 488 CA CYS A 34 -4.709 0.792 -5.033 1.00 0.00 C ATOM 489 C CYS A 34 -5.627 0.077 -6.024 1.00 0.00 C ATOM 490 O CYS A 34 -5.242 -0.229 -7.154 1.00 0.00 O ATOM 491 CB CYS A 34 -4.603 2.280 -5.370 1.00 0.00 C ATOM 492 SG CYS A 34 -6.184 3.181 -5.268 1.00 0.00 S ATOM 0 H CYS A 34 -3.183 -0.292 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.153 0.694 -4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.888 2.745 -4.692 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.201 2.386 -6.378 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.150 2.408 -5.667 1.00 0.00 H new ATOM 497 N ASN A 35 -6.847 -0.201 -5.596 1.00 0.00 N ATOM 498 CA ASN A 35 -7.811 -0.883 -6.452 1.00 0.00 C ATOM 499 C ASN A 35 -9.044 -0.014 -6.672 1.00 0.00 C ATOM 500 O ASN A 35 -9.036 1.174 -6.343 1.00 0.00 O ATOM 501 CB ASN A 35 -8.213 -2.236 -5.853 1.00 0.00 C ATOM 502 CG ASN A 35 -7.161 -3.323 -6.041 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.400 -4.488 -5.725 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.996 -2.962 -6.558 1.00 0.00 N ATOM 0 H ASN A 35 -7.195 0.032 -4.666 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.336 -1.063 -7.417 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.406 -2.109 -4.788 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -9.147 -2.563 -6.310 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.265 -3.658 -6.705 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.830 -1.988 -6.809 1.00 0.00 H new ATOM 511 N GLY A 36 -10.093 -0.612 -7.230 1.00 0.00 N ATOM 512 CA GLY A 36 -11.327 0.109 -7.503 1.00 0.00 C ATOM 513 C GLY A 36 -11.929 0.759 -6.273 1.00 0.00 C ATOM 514 O GLY A 36 -12.465 1.865 -6.348 1.00 0.00 O ATOM 0 H GLY A 36 -10.110 -1.595 -7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.133 0.877 -8.252 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.054 -0.580 -7.934 1.00 0.00 H new ATOM 518 N LYS A 37 -11.847 0.074 -5.139 1.00 0.00 N ATOM 519 CA LYS A 37 -12.396 0.589 -3.887 1.00 0.00 C ATOM 520 C LYS A 37 -11.603 1.789 -3.360 1.00 0.00 C ATOM 521 O LYS A 37 -12.019 2.428 -2.395 1.00 0.00 O ATOM 522 CB LYS A 37 -12.434 -0.515 -2.827 1.00 0.00 C ATOM 523 CG LYS A 37 -13.411 -1.636 -3.148 1.00 0.00 C ATOM 524 CD LYS A 37 -13.403 -2.715 -2.077 1.00 0.00 C ATOM 525 CE LYS A 37 -13.869 -2.181 -0.731 1.00 0.00 C ATOM 526 NZ LYS A 37 -15.301 -1.778 -0.747 1.00 0.00 N ATOM 0 H LYS A 37 -11.405 -0.842 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.411 0.928 -4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.435 -0.936 -2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.702 -0.075 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.416 -1.226 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.154 -2.078 -4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.049 -3.537 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.396 -3.121 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.718 -2.944 0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.256 -1.324 -0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.613 -1.566 0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.417 -0.932 -1.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.876 -2.554 -1.134 1.00 0.00 H new ATOM 540 N ARG A 38 -10.464 2.084 -3.993 1.00 0.00 N ATOM 541 CA ARG A 38 -9.607 3.204 -3.590 1.00 0.00 C ATOM 542 C ARG A 38 -9.093 2.978 -2.163 1.00 0.00 C ATOM 543 O ARG A 38 -8.955 3.909 -1.365 1.00 0.00 O ATOM 544 CB ARG A 38 -10.374 4.535 -3.693 1.00 0.00 C ATOM 545 CG ARG A 38 -9.487 5.771 -3.677 1.00 0.00 C ATOM 546 CD ARG A 38 -8.760 5.964 -5.002 1.00 0.00 C ATOM 547 NE ARG A 38 -7.741 7.014 -4.924 1.00 0.00 N ATOM 548 CZ ARG A 38 -7.993 8.308 -4.711 1.00 0.00 C ATOM 549 NH1 ARG A 38 -9.235 8.768 -4.715 1.00 0.00 N ATOM 550 NH2 ARG A 38 -6.989 9.156 -4.544 1.00 0.00 N ATOM 0 H ARG A 38 -10.112 1.558 -4.793 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.752 3.257 -4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.959 4.534 -4.613 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.081 4.599 -2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.094 6.651 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.758 5.684 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.291 5.026 -5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.482 6.218 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.767 6.736 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.014 8.131 -4.882 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.412 9.759 -4.551 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.027 8.820 -4.578 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.178 10.145 -4.381 1.00 0.00 H new ATOM 564 N VAL A 39 -8.817 1.717 -1.859 1.00 0.00 N ATOM 565 CA VAL A 39 -8.322 1.306 -0.551 1.00 0.00 C ATOM 566 C VAL A 39 -7.076 0.447 -0.753 1.00 0.00 C ATOM 567 O VAL A 39 -6.825 -0.003 -1.876 1.00 0.00 O ATOM 568 CB VAL A 39 -9.397 0.487 0.223 1.00 0.00 C ATOM 569 CG1 VAL A 39 -8.971 0.200 1.655 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.737 1.203 0.217 1.00 0.00 C ATOM 0 H VAL A 39 -8.931 0.945 -2.516 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.087 2.194 0.036 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.501 -0.466 -0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.750 -0.373 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.044 -0.373 1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.814 1.140 2.183 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -11.469 0.609 0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.631 2.178 0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -11.074 1.337 -0.811 1.00 0.00 H new ATOM 580 N CYS A 40 -6.306 0.221 0.311 1.00 0.00 N ATOM 581 CA CYS A 40 -5.099 -0.596 0.232 1.00 0.00 C ATOM 582 C CYS A 40 -5.438 -2.078 0.026 1.00 0.00 C ATOM 583 O CYS A 40 -5.094 -2.926 0.851 1.00 0.00 O ATOM 584 CB CYS A 40 -4.222 -0.430 1.485 1.00 0.00 C ATOM 585 SG CYS A 40 -2.988 0.914 1.374 1.00 0.00 S ATOM 0 H CYS A 40 -6.499 0.594 1.240 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.536 -0.245 -0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.868 -0.243 2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.702 -1.369 1.676 1.00 0.00 H new ATOM 590 N VAL A 41 -6.090 -2.383 -1.089 1.00 0.00 N ATOM 591 CA VAL A 41 -6.443 -3.751 -1.424 1.00 0.00 C ATOM 592 C VAL A 41 -5.250 -4.419 -2.095 1.00 0.00 C ATOM 593 O VAL A 41 -4.643 -3.845 -2.996 1.00 0.00 O ATOM 594 CB VAL A 41 -7.664 -3.817 -2.363 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.116 -5.257 -2.546 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.801 -2.955 -1.833 1.00 0.00 C ATOM 0 H VAL A 41 -6.386 -1.693 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.707 -4.270 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.371 -3.424 -3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.979 -5.286 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.304 -5.841 -2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.390 -5.678 -1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.652 -3.017 -2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.098 -3.310 -0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.469 -1.919 -1.761 1.00 0.00 H new ATOM 606 N CYS A 42 -4.899 -5.604 -1.634 1.00 0.00 N ATOM 607 CA CYS A 42 -3.754 -6.327 -2.166 1.00 0.00 C ATOM 608 C CYS A 42 -4.096 -7.187 -3.379 1.00 0.00 C ATOM 609 O CYS A 42 -5.096 -7.903 -3.390 1.00 0.00 O ATOM 610 CB CYS A 42 -3.153 -7.194 -1.064 1.00 0.00 C ATOM 611 SG CYS A 42 -2.352 -6.231 0.255 1.00 0.00 S ATOM 0 H CYS A 42 -5.393 -6.092 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.033 -5.585 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.939 -7.811 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.422 -7.873 -1.504 1.00 0.00 H new ATOM 616 N ARG A 43 -3.229 -7.132 -4.387 1.00 0.00 N ATOM 617 CA ARG A 43 -3.393 -7.927 -5.596 1.00 0.00 C ATOM 618 C ARG A 43 -2.459 -9.122 -5.536 1.00 0.00 C ATOM 619 O ARG A 43 -2.881 -10.228 -5.923 1.00 0.00 O ATOM 620 CB ARG A 43 -3.086 -7.115 -6.859 1.00 0.00 C ATOM 621 CG ARG A 43 -4.044 -5.968 -7.118 1.00 0.00 C ATOM 622 CD ARG A 43 -3.697 -5.242 -8.410 1.00 0.00 C ATOM 623 NE ARG A 43 -2.307 -4.787 -8.431 1.00 0.00 N ATOM 624 CZ ARG A 43 -1.787 -4.008 -9.379 1.00 0.00 C ATOM 625 NH1 ARG A 43 -2.539 -3.595 -10.394 1.00 0.00 N ATOM 626 NH2 ARG A 43 -0.510 -3.647 -9.313 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.303 -8.949 -5.094 1.00 0.00 O ATOM 0 H ARG A 43 -2.399 -6.539 -4.387 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.433 -8.250 -5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.074 -6.716 -6.782 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.100 -7.785 -7.719 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.064 -6.348 -7.174 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.011 -5.267 -6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.873 -5.906 -9.256 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.360 -4.386 -8.533 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.696 -5.085 -7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.518 -3.874 -10.450 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.137 -2.999 -11.117 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.071 -3.966 -8.538 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.110 -3.051 -10.038 1.00 0.00 H new