USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 221 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 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 92:sc= 0.875 USER MOD Single : A 81 HIS : no HD1:sc= -2.97! X(o=-3!,f=-2.6) USER MOD Single : A 86 CYS SG : rot -51:sc= 0.548 USER MOD Single : A 88 SER OG : rot 170:sc= -1.26 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 96 HIS : no HD1:sc= -7.78 K(o=-7.8,f=-11!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.16 K(o=-0.16,f=-0.74) USER MOD Single : A 102 TYR OH : rot -116:sc= 1.46 USER MOD Single : A 106 ASN : amide:sc= -1.41 K(o=-1.4,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.892 1.409 -14.336 1.00 0.00 N ATOM 196 CA LYS A 77 -0.469 1.710 -14.236 1.00 0.00 C ATOM 197 C LYS A 77 -0.078 2.009 -12.792 1.00 0.00 C ATOM 198 O LYS A 77 -0.775 2.741 -12.089 1.00 0.00 O ATOM 199 CB LYS A 77 -0.115 2.901 -15.131 1.00 0.00 C ATOM 200 CG LYS A 77 0.821 2.547 -16.276 1.00 0.00 C ATOM 201 CD LYS A 77 0.068 2.397 -17.590 1.00 0.00 C ATOM 202 CE LYS A 77 0.147 0.973 -18.120 1.00 0.00 C ATOM 203 NZ LYS A 77 -1.092 0.581 -18.847 1.00 0.00 N ATOM 0 HA LYS A 77 0.088 0.835 -14.571 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.033 3.322 -15.541 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.348 3.677 -14.522 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.581 3.322 -16.378 1.00 0.00 H new ATOM 0 HG3 LYS A 77 1.342 1.618 -16.047 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.976 2.675 -17.446 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.482 3.084 -18.328 1.00 0.00 H new ATOM 0 HE2 LYS A 77 1.004 0.881 -18.787 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.314 0.286 -17.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -0.998 -0.396 -19.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.907 0.644 -18.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -1.238 1.221 -19.654 1.00 0.00 H new ATOM 217 N PHE A 78 1.040 1.438 -12.353 1.00 0.00 N ATOM 218 CA PHE A 78 1.520 1.648 -10.991 1.00 0.00 C ATOM 219 C PHE A 78 2.879 2.343 -10.992 1.00 0.00 C ATOM 220 O PHE A 78 3.557 2.399 -12.018 1.00 0.00 O ATOM 221 CB PHE A 78 1.596 0.310 -10.241 1.00 0.00 C ATOM 222 CG PHE A 78 2.866 -0.463 -10.475 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.124 -1.052 -11.703 1.00 0.00 C ATOM 224 CD2 PHE A 78 3.800 -0.607 -9.460 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.286 -1.769 -11.913 1.00 0.00 C ATOM 226 CE2 PHE A 78 4.964 -1.321 -9.665 1.00 0.00 C ATOM 227 CZ PHE A 78 5.208 -1.903 -10.893 1.00 0.00 C ATOM 0 H PHE A 78 1.629 0.828 -12.919 1.00 0.00 H new ATOM 0 HA PHE A 78 0.812 2.297 -10.475 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.492 0.500 -9.173 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.749 -0.308 -10.539 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.408 -0.949 -12.505 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.615 -0.155 -8.497 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.474 -2.225 -12.874 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.683 -1.424 -8.866 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.118 -2.462 -11.056 1.00 0.00 H new ATOM 237 N TYR A 79 3.269 2.871 -9.838 1.00 0.00 N ATOM 238 CA TYR A 79 4.546 3.562 -9.711 1.00 0.00 C ATOM 239 C TYR A 79 5.506 2.777 -8.825 1.00 0.00 C ATOM 240 O TYR A 79 5.151 2.359 -7.723 1.00 0.00 O ATOM 241 CB TYR A 79 4.341 4.965 -9.138 1.00 0.00 C ATOM 242 CG TYR A 79 5.503 5.897 -9.397 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.738 5.681 -8.798 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.366 6.991 -10.242 1.00 0.00 C ATOM 245 CE1 TYR A 79 7.804 6.530 -9.035 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.427 7.842 -10.484 1.00 0.00 C ATOM 247 CZ TYR A 79 7.643 7.608 -9.878 1.00 0.00 C ATOM 248 OH TYR A 79 8.701 8.455 -10.117 1.00 0.00 O ATOM 0 H TYR A 79 2.721 2.834 -8.979 1.00 0.00 H new ATOM 0 HA TYR A 79 4.982 3.644 -10.707 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.437 5.396 -9.568 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.178 4.890 -8.063 1.00 0.00 H new ATOM 0 HD1 TYR A 79 6.868 4.837 -8.137 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.415 7.179 -10.717 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.758 6.349 -8.562 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.304 8.687 -11.145 1.00 0.00 H new ATOM 0 HH TYR A 79 9.188 8.154 -10.912 1.00 0.00 H new ATOM 258 N ASP A 80 6.726 2.586 -9.314 1.00 0.00 N ATOM 259 CA ASP A 80 7.743 1.855 -8.566 1.00 0.00 C ATOM 260 C ASP A 80 8.796 2.813 -8.015 1.00 0.00 C ATOM 261 O ASP A 80 9.553 3.423 -8.770 1.00 0.00 O ATOM 262 CB ASP A 80 8.396 0.797 -9.460 1.00 0.00 C ATOM 263 CG ASP A 80 9.138 -0.257 -8.664 1.00 0.00 C ATOM 264 OD1 ASP A 80 8.922 -0.337 -7.437 1.00 0.00 O ATOM 265 OD2 ASP A 80 9.937 -1.004 -9.269 1.00 0.00 O ATOM 0 H ASP A 80 7.035 2.927 -10.224 1.00 0.00 H new ATOM 0 HA ASP A 80 7.264 1.354 -7.725 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.629 0.316 -10.068 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.089 1.284 -10.147 1.00 0.00 H new ATOM 270 N HIS A 81 8.826 2.951 -6.691 1.00 0.00 N ATOM 271 CA HIS A 81 9.772 3.846 -6.032 1.00 0.00 C ATOM 272 C HIS A 81 11.220 3.434 -6.294 1.00 0.00 C ATOM 273 O HIS A 81 12.052 4.265 -6.658 1.00 0.00 O ATOM 274 CB HIS A 81 9.504 3.884 -4.525 1.00 0.00 C ATOM 275 CG HIS A 81 9.745 2.576 -3.837 1.00 0.00 C ATOM 276 ND1 HIS A 81 8.868 1.513 -3.911 1.00 0.00 N ATOM 277 CD2 HIS A 81 10.771 2.159 -3.058 1.00 0.00 C ATOM 278 CE1 HIS A 81 9.344 0.502 -3.208 1.00 0.00 C ATOM 279 NE2 HIS A 81 10.497 0.869 -2.680 1.00 0.00 N ATOM 0 H HIS A 81 8.205 2.453 -6.053 1.00 0.00 H new ATOM 0 HA HIS A 81 9.628 4.842 -6.451 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.139 4.645 -4.071 1.00 0.00 H new ATOM 0 HB3 HIS A 81 8.471 4.188 -4.356 1.00 0.00 H new ATOM 0 HD2 HIS A 81 11.643 2.735 -2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 81 8.871 -0.461 -3.086 1.00 0.00 H new ATOM 0 HE2 HIS A 81 11.089 0.287 -2.087 1.00 0.00 H new ATOM 288 N LEU A 82 11.519 2.152 -6.102 1.00 0.00 N ATOM 289 CA LEU A 82 12.872 1.646 -6.317 1.00 0.00 C ATOM 290 C LEU A 82 13.370 1.978 -7.722 1.00 0.00 C ATOM 291 O LEU A 82 14.576 2.033 -7.965 1.00 0.00 O ATOM 292 CB LEU A 82 12.919 0.134 -6.088 1.00 0.00 C ATOM 293 CG LEU A 82 11.790 -0.657 -6.755 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.355 -1.765 -7.630 1.00 0.00 C ATOM 295 CD2 LEU A 82 10.848 -1.232 -5.707 1.00 0.00 C ATOM 0 H LEU A 82 10.846 1.447 -5.799 1.00 0.00 H new ATOM 0 HA LEU A 82 13.529 2.136 -5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 82 13.873 -0.244 -6.455 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.891 -0.057 -5.015 1.00 0.00 H new ATOM 0 HG LEU A 82 11.224 0.025 -7.389 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.537 -2.315 -8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.986 -1.330 -8.405 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.948 -2.445 -7.018 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.052 -1.791 -6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.402 -1.898 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.413 -0.420 -5.124 1.00 0.00 H new ATOM 307 N LEU A 83 12.436 2.199 -8.643 1.00 0.00 N ATOM 308 CA LEU A 83 12.782 2.525 -10.022 1.00 0.00 C ATOM 309 C LEU A 83 12.610 4.017 -10.293 1.00 0.00 C ATOM 310 O LEU A 83 13.227 4.566 -11.205 1.00 0.00 O ATOM 311 CB LEU A 83 11.913 1.722 -10.990 1.00 0.00 C ATOM 312 CG LEU A 83 12.192 0.217 -11.023 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.391 -0.448 -12.131 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.679 -0.048 -11.206 1.00 0.00 C ATOM 0 H LEU A 83 11.434 2.158 -8.459 1.00 0.00 H new ATOM 0 HA LEU A 83 13.829 2.264 -10.175 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.867 1.875 -10.726 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.051 2.123 -11.994 1.00 0.00 H new ATOM 0 HG LEU A 83 11.883 -0.211 -10.069 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.601 -1.517 -12.140 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.327 -0.289 -11.957 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.670 -0.015 -13.092 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.857 -1.123 -11.227 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.015 0.394 -12.144 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.232 0.395 -10.378 1.00 0.00 H new ATOM 326 N ARG A 84 11.758 4.664 -9.501 1.00 0.00 N ATOM 327 CA ARG A 84 11.491 6.091 -9.657 1.00 0.00 C ATOM 328 C ARG A 84 10.755 6.375 -10.965 1.00 0.00 C ATOM 329 O ARG A 84 10.673 7.521 -11.405 1.00 0.00 O ATOM 330 CB ARG A 84 12.794 6.894 -9.608 1.00 0.00 C ATOM 331 CG ARG A 84 13.591 6.685 -8.329 1.00 0.00 C ATOM 332 CD ARG A 84 15.056 6.406 -8.623 1.00 0.00 C ATOM 333 NE ARG A 84 15.868 6.411 -7.409 1.00 0.00 N ATOM 334 CZ ARG A 84 17.176 6.166 -7.391 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.823 5.895 -8.518 1.00 0.00 N ATOM 336 NH2 ARG A 84 17.839 6.190 -6.244 1.00 0.00 N ATOM 0 H ARG A 84 11.240 4.221 -8.743 1.00 0.00 H new ATOM 0 HA ARG A 84 10.854 6.399 -8.828 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.413 6.618 -10.461 1.00 0.00 H new ATOM 0 HB3 ARG A 84 12.562 7.954 -9.712 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.508 7.570 -7.699 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.167 5.853 -7.767 1.00 0.00 H new ATOM 0 HD2 ARG A 84 15.149 5.439 -9.117 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.436 7.156 -9.316 1.00 0.00 H new ATOM 0 HE ARG A 84 15.405 6.614 -6.523 1.00 0.00 H new ATOM 0 HH11 ARG A 84 17.318 5.874 -9.404 1.00 0.00 H new ATOM 0 HH12 ARG A 84 18.826 5.708 -8.498 1.00 0.00 H new ATOM 0 HH21 ARG A 84 17.347 6.396 -5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 84 18.841 6.002 -6.230 1.00 0.00 H new ATOM 350 N ASP A 85 10.219 5.324 -11.582 1.00 0.00 N ATOM 351 CA ASP A 85 9.487 5.465 -12.834 1.00 0.00 C ATOM 352 C ASP A 85 8.077 4.900 -12.699 1.00 0.00 C ATOM 353 O ASP A 85 7.720 4.338 -11.664 1.00 0.00 O ATOM 354 CB ASP A 85 10.230 4.751 -13.967 1.00 0.00 C ATOM 355 CG ASP A 85 10.835 5.720 -14.963 1.00 0.00 C ATOM 356 OD1 ASP A 85 10.121 6.647 -15.400 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.024 5.550 -15.308 1.00 0.00 O ATOM 0 H ASP A 85 10.279 4.367 -11.234 1.00 0.00 H new ATOM 0 HA ASP A 85 9.415 6.527 -13.071 1.00 0.00 H new ATOM 0 HB2 ASP A 85 11.019 4.129 -13.545 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.541 4.084 -14.486 1.00 0.00 H new ATOM 362 N CYS A 86 7.281 5.049 -13.752 1.00 0.00 N ATOM 363 CA CYS A 86 5.912 4.547 -13.749 1.00 0.00 C ATOM 364 C CYS A 86 5.816 3.267 -14.571 1.00 0.00 C ATOM 365 O CYS A 86 5.832 3.304 -15.801 1.00 0.00 O ATOM 366 CB CYS A 86 4.944 5.600 -14.299 1.00 0.00 C ATOM 367 SG CYS A 86 5.450 7.326 -13.996 1.00 0.00 S ATOM 0 H CYS A 86 7.559 5.512 -14.617 1.00 0.00 H new ATOM 0 HA CYS A 86 5.632 4.328 -12.719 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.836 5.450 -15.373 1.00 0.00 H new ATOM 0 HB3 CYS A 86 3.962 5.439 -13.854 1.00 0.00 H new ATOM 0 HG CYS A 86 5.724 7.483 -12.735 1.00 0.00 H new ATOM 372 N ILE A 87 5.730 2.139 -13.879 1.00 0.00 N ATOM 373 CA ILE A 87 5.648 0.840 -14.536 1.00 0.00 C ATOM 374 C ILE A 87 4.204 0.353 -14.634 1.00 0.00 C ATOM 375 O ILE A 87 3.347 0.754 -13.848 1.00 0.00 O ATOM 376 CB ILE A 87 6.488 -0.212 -13.784 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.922 0.285 -13.593 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.485 -1.535 -14.532 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.059 1.361 -12.539 1.00 0.00 C ATOM 0 H ILE A 87 5.715 2.097 -12.860 1.00 0.00 H new ATOM 0 HA ILE A 87 6.045 0.967 -15.543 1.00 0.00 H new ATOM 0 HB ILE A 87 6.040 -0.369 -12.803 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.556 -0.559 -13.322 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.293 0.670 -14.543 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.083 -2.264 -13.985 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.462 -1.900 -14.622 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.908 -1.392 -15.526 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.103 1.663 -12.461 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.452 2.223 -12.818 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.720 0.974 -11.578 1.00 0.00 H new ATOM 391 N SER A 88 3.948 -0.521 -15.604 1.00 0.00 N ATOM 392 CA SER A 88 2.612 -1.071 -15.808 1.00 0.00 C ATOM 393 C SER A 88 2.452 -2.389 -15.059 1.00 0.00 C ATOM 394 O SER A 88 3.437 -3.006 -14.657 1.00 0.00 O ATOM 395 CB SER A 88 2.350 -1.285 -17.300 1.00 0.00 C ATOM 396 OG SER A 88 2.810 -0.183 -18.063 1.00 0.00 O ATOM 0 H SER A 88 4.649 -0.863 -16.261 1.00 0.00 H new ATOM 0 HA SER A 88 1.886 -0.358 -15.417 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.849 -2.195 -17.633 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.282 -1.427 -17.468 1.00 0.00 H new ATOM 0 HG SER A 88 2.780 -0.410 -19.016 1.00 0.00 H new ATOM 402 N CYS A 89 1.208 -2.817 -14.873 1.00 0.00 N ATOM 403 CA CYS A 89 0.927 -4.064 -14.169 1.00 0.00 C ATOM 404 C CYS A 89 0.472 -5.150 -15.139 1.00 0.00 C ATOM 405 O CYS A 89 0.755 -6.331 -14.941 1.00 0.00 O ATOM 406 CB CYS A 89 -0.144 -3.842 -13.099 1.00 0.00 C ATOM 407 SG CYS A 89 0.453 -2.978 -11.609 1.00 0.00 S ATOM 0 H CYS A 89 0.379 -2.320 -15.199 1.00 0.00 H new ATOM 0 HA CYS A 89 1.849 -4.393 -13.690 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.962 -3.268 -13.534 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.553 -4.809 -12.805 1.00 0.00 H new ATOM 412 N ALA A 90 -0.237 -4.742 -16.187 1.00 0.00 N ATOM 413 CA ALA A 90 -0.733 -5.682 -17.185 1.00 0.00 C ATOM 414 C ALA A 90 0.401 -6.222 -18.052 1.00 0.00 C ATOM 415 O ALA A 90 0.288 -7.298 -18.637 1.00 0.00 O ATOM 416 CB ALA A 90 -1.789 -5.015 -18.055 1.00 0.00 C ATOM 0 H ALA A 90 -0.480 -3.768 -16.367 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.183 -6.524 -16.659 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -2.152 -5.727 -18.797 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.620 -4.686 -17.431 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.352 -4.154 -18.561 1.00 0.00 H new ATOM 422 N SER A 91 1.492 -5.465 -18.135 1.00 0.00 N ATOM 423 CA SER A 91 2.641 -5.867 -18.937 1.00 0.00 C ATOM 424 C SER A 91 3.547 -6.827 -18.169 1.00 0.00 C ATOM 425 O SER A 91 4.348 -7.547 -18.767 1.00 0.00 O ATOM 426 CB SER A 91 3.439 -4.637 -19.372 1.00 0.00 C ATOM 427 OG SER A 91 3.938 -4.791 -20.690 1.00 0.00 O ATOM 0 H SER A 91 1.603 -4.571 -17.657 1.00 0.00 H new ATOM 0 HA SER A 91 2.266 -6.385 -19.819 1.00 0.00 H new ATOM 0 HB2 SER A 91 2.805 -3.752 -19.321 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.268 -4.475 -18.683 1.00 0.00 H new ATOM 0 HG SER A 91 4.443 -3.990 -20.944 1.00 0.00 H new ATOM 433 N ILE A 92 3.426 -6.833 -16.845 1.00 0.00 N ATOM 434 CA ILE A 92 4.246 -7.705 -16.010 1.00 0.00 C ATOM 435 C ILE A 92 3.405 -8.766 -15.306 1.00 0.00 C ATOM 436 O ILE A 92 3.793 -9.274 -14.255 1.00 0.00 O ATOM 437 CB ILE A 92 5.022 -6.901 -14.950 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.090 -5.918 -14.239 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.189 -6.165 -15.589 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.743 -5.198 -13.080 1.00 0.00 C ATOM 0 H ILE A 92 2.771 -6.246 -16.329 1.00 0.00 H new ATOM 0 HA ILE A 92 4.952 -8.197 -16.679 1.00 0.00 H new ATOM 0 HB ILE A 92 5.419 -7.596 -14.210 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.734 -5.182 -14.959 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.215 -6.457 -13.875 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.726 -5.602 -14.826 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.864 -6.885 -16.051 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.814 -5.479 -16.349 1.00 0.00 H new ATOM 0 HD11 ILE A 92 4.024 -4.518 -12.623 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.075 -5.926 -12.340 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.601 -4.631 -13.441 1.00 0.00 H new ATOM 452 N CYS A 93 2.256 -9.102 -15.886 1.00 0.00 N ATOM 453 CA CYS A 93 1.381 -10.111 -15.297 1.00 0.00 C ATOM 454 C CYS A 93 2.059 -11.476 -15.282 1.00 0.00 C ATOM 455 O CYS A 93 2.372 -12.039 -16.331 1.00 0.00 O ATOM 456 CB CYS A 93 0.053 -10.186 -16.053 1.00 0.00 C ATOM 457 SG CYS A 93 -1.242 -9.099 -15.374 1.00 0.00 S ATOM 0 H CYS A 93 1.911 -8.695 -16.755 1.00 0.00 H new ATOM 0 HA CYS A 93 1.177 -9.817 -14.267 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.224 -9.923 -17.097 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.305 -11.215 -16.038 1.00 0.00 H new ATOM 462 N GLY A 94 2.287 -11.999 -14.081 1.00 0.00 N ATOM 463 CA GLY A 94 2.931 -13.291 -13.942 1.00 0.00 C ATOM 464 C GLY A 94 4.243 -13.201 -13.186 1.00 0.00 C ATOM 465 O GLY A 94 4.655 -14.154 -12.525 1.00 0.00 O ATOM 0 H GLY A 94 2.036 -11.549 -13.200 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.260 -13.975 -13.422 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.112 -13.713 -14.931 1.00 0.00 H new ATOM 469 N GLN A 95 4.896 -12.047 -13.280 1.00 0.00 N ATOM 470 CA GLN A 95 6.167 -11.826 -12.599 1.00 0.00 C ATOM 471 C GLN A 95 6.281 -10.375 -12.139 1.00 0.00 C ATOM 472 O GLN A 95 7.222 -9.667 -12.501 1.00 0.00 O ATOM 473 CB GLN A 95 7.335 -12.177 -13.524 1.00 0.00 C ATOM 474 CG GLN A 95 7.688 -13.656 -13.523 1.00 0.00 C ATOM 475 CD GLN A 95 9.034 -13.936 -12.884 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.113 -14.548 -11.819 1.00 0.00 O ATOM 477 NE2 GLN A 95 10.103 -13.489 -13.533 1.00 0.00 N ATOM 0 H GLN A 95 4.565 -11.249 -13.822 1.00 0.00 H new ATOM 0 HA GLN A 95 6.205 -12.474 -11.723 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.087 -11.872 -14.541 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.211 -11.603 -13.223 1.00 0.00 H new ATOM 0 HG2 GLN A 95 6.915 -14.209 -12.990 1.00 0.00 H new ATOM 0 HG3 GLN A 95 7.694 -14.025 -14.549 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.992 -12.986 -14.413 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.035 -13.649 -13.151 1.00 0.00 H new ATOM 486 N HIS A 96 5.311 -9.939 -11.343 1.00 0.00 N ATOM 487 CA HIS A 96 5.291 -8.573 -10.835 1.00 0.00 C ATOM 488 C HIS A 96 5.220 -8.556 -9.311 1.00 0.00 C ATOM 489 O HIS A 96 4.820 -9.541 -8.690 1.00 0.00 O ATOM 490 CB HIS A 96 4.096 -7.818 -11.417 1.00 0.00 C ATOM 491 CG HIS A 96 2.800 -8.550 -11.259 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.909 -8.733 -12.293 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.249 -9.152 -10.178 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.866 -9.418 -11.858 1.00 0.00 C ATOM 495 NE2 HIS A 96 1.048 -9.684 -10.578 1.00 0.00 N ATOM 0 H HIS A 96 4.527 -10.514 -11.035 1.00 0.00 H new ATOM 0 HA HIS A 96 6.215 -8.083 -11.141 1.00 0.00 H new ATOM 0 HB2 HIS A 96 4.018 -6.845 -10.931 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.273 -7.632 -12.476 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.675 -9.204 -9.187 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.011 -9.710 -12.449 1.00 0.00 H new ATOM 0 HE2 HIS A 96 0.401 -10.201 -9.982 1.00 0.00 H new ATOM 504 N PRO A 97 5.608 -7.431 -8.683 1.00 0.00 N ATOM 505 CA PRO A 97 5.582 -7.295 -7.223 1.00 0.00 C ATOM 506 C PRO A 97 4.164 -7.355 -6.665 1.00 0.00 C ATOM 507 O PRO A 97 3.202 -7.561 -7.406 1.00 0.00 O ATOM 508 CB PRO A 97 6.198 -5.915 -6.976 1.00 0.00 C ATOM 509 CG PRO A 97 6.016 -5.175 -8.255 1.00 0.00 C ATOM 510 CD PRO A 97 6.098 -6.208 -9.344 1.00 0.00 C ATOM 0 HA PRO A 97 6.119 -8.105 -6.730 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.702 -5.404 -6.151 1.00 0.00 H new ATOM 0 HB3 PRO A 97 7.253 -5.995 -6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 97 5.055 -4.661 -8.276 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.787 -4.414 -8.379 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.482 -5.939 -10.202 1.00 0.00 H new ATOM 0 HD3 PRO A 97 7.118 -6.328 -9.709 1.00 0.00 H new ATOM 518 N LYS A 98 4.040 -7.178 -5.353 1.00 0.00 N ATOM 519 CA LYS A 98 2.739 -7.214 -4.694 1.00 0.00 C ATOM 520 C LYS A 98 1.842 -6.079 -5.185 1.00 0.00 C ATOM 521 O LYS A 98 0.618 -6.207 -5.199 1.00 0.00 O ATOM 522 CB LYS A 98 2.911 -7.121 -3.177 1.00 0.00 C ATOM 523 CG LYS A 98 1.651 -7.468 -2.400 1.00 0.00 C ATOM 524 CD LYS A 98 1.810 -7.169 -0.917 1.00 0.00 C ATOM 525 CE LYS A 98 1.660 -5.684 -0.628 1.00 0.00 C ATOM 526 NZ LYS A 98 2.701 -5.194 0.316 1.00 0.00 N ATOM 0 H LYS A 98 4.826 -7.008 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 98 2.262 -8.162 -4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 98 3.714 -7.791 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 98 3.222 -6.109 -2.916 1.00 0.00 H new ATOM 0 HG2 LYS A 98 0.809 -6.901 -2.798 1.00 0.00 H new ATOM 0 HG3 LYS A 98 1.418 -8.524 -2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 98 1.065 -7.728 -0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 98 2.789 -7.509 -0.579 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.724 -5.124 -1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 98 0.672 -5.494 -0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 2.564 -4.177 0.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 2.624 -5.710 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 3.644 -5.352 -0.094 1.00 0.00 H new ATOM 540 N GLN A 99 2.458 -4.970 -5.580 1.00 0.00 N ATOM 541 CA GLN A 99 1.714 -3.812 -6.066 1.00 0.00 C ATOM 542 C GLN A 99 0.818 -4.187 -7.245 1.00 0.00 C ATOM 543 O GLN A 99 -0.300 -3.688 -7.370 1.00 0.00 O ATOM 544 CB GLN A 99 2.677 -2.698 -6.480 1.00 0.00 C ATOM 545 CG GLN A 99 1.997 -1.355 -6.690 1.00 0.00 C ATOM 546 CD GLN A 99 2.653 -0.237 -5.903 1.00 0.00 C ATOM 547 OE1 GLN A 99 3.001 0.806 -6.455 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.824 -0.451 -4.603 1.00 0.00 N ATOM 0 H GLN A 99 3.471 -4.848 -5.573 1.00 0.00 H new ATOM 0 HA GLN A 99 1.081 -3.456 -5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 99 3.446 -2.591 -5.715 1.00 0.00 H new ATOM 0 HB3 GLN A 99 3.182 -2.989 -7.401 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.014 -1.106 -7.751 1.00 0.00 H new ATOM 0 HG3 GLN A 99 0.950 -1.433 -6.398 1.00 0.00 H new ATOM 0 HE21 GLN A 99 2.520 -1.331 -4.187 1.00 0.00 H new ATOM 0 HE22 GLN A 99 3.259 0.265 -4.021 1.00 0.00 H new ATOM 557 N CYS A 100 1.320 -5.064 -8.106 1.00 0.00 N ATOM 558 CA CYS A 100 0.567 -5.502 -9.276 1.00 0.00 C ATOM 559 C CYS A 100 -0.108 -6.847 -9.025 1.00 0.00 C ATOM 560 O CYS A 100 -0.357 -7.611 -9.957 1.00 0.00 O ATOM 561 CB CYS A 100 1.493 -5.605 -10.490 1.00 0.00 C ATOM 562 SG CYS A 100 2.125 -4.002 -11.083 1.00 0.00 S ATOM 0 H CYS A 100 2.244 -5.486 -8.017 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.208 -4.762 -9.474 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.338 -6.245 -10.235 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.956 -6.095 -11.302 1.00 0.00 H new ATOM 567 N ALA A 101 -0.402 -7.133 -7.760 1.00 0.00 N ATOM 568 CA ALA A 101 -1.048 -8.387 -7.390 1.00 0.00 C ATOM 569 C ALA A 101 -2.548 -8.344 -7.672 1.00 0.00 C ATOM 570 O ALA A 101 -3.192 -9.384 -7.812 1.00 0.00 O ATOM 571 CB ALA A 101 -0.795 -8.697 -5.923 1.00 0.00 C ATOM 0 H ALA A 101 -0.203 -6.513 -6.975 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.616 -9.180 -8.000 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.283 -9.636 -5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 101 0.278 -8.784 -5.749 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.198 -7.894 -5.307 1.00 0.00 H new ATOM 577 N TYR A 102 -3.099 -7.138 -7.752 1.00 0.00 N ATOM 578 CA TYR A 102 -4.524 -6.962 -8.015 1.00 0.00 C ATOM 579 C TYR A 102 -4.865 -7.304 -9.464 1.00 0.00 C ATOM 580 O TYR A 102 -6.005 -7.645 -9.776 1.00 0.00 O ATOM 581 CB TYR A 102 -4.942 -5.523 -7.710 1.00 0.00 C ATOM 582 CG TYR A 102 -4.238 -4.496 -8.568 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.641 -4.260 -9.876 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.168 -3.763 -8.068 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.998 -3.323 -10.664 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.520 -2.824 -8.849 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.939 -2.609 -10.145 1.00 0.00 C ATOM 588 OH TYR A 102 -2.296 -1.676 -10.926 1.00 0.00 O ATOM 0 H TYR A 102 -2.581 -6.267 -7.639 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.072 -7.644 -7.365 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.018 -5.428 -7.853 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -4.739 -5.309 -6.661 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.471 -4.818 -10.285 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -2.838 -3.930 -7.053 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.323 -3.152 -11.679 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -1.690 -2.262 -8.446 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.370 -1.958 -11.077 1.00 0.00 H new ATOM 598 N PHE A 103 -3.875 -7.204 -10.345 1.00 0.00 N ATOM 599 CA PHE A 103 -4.082 -7.497 -11.760 1.00 0.00 C ATOM 600 C PHE A 103 -4.056 -9.002 -12.018 1.00 0.00 C ATOM 601 O PHE A 103 -5.087 -9.607 -12.315 1.00 0.00 O ATOM 602 CB PHE A 103 -3.016 -6.799 -12.607 1.00 0.00 C ATOM 603 CG PHE A 103 -3.498 -6.414 -13.976 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.185 -7.321 -14.767 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.267 -5.141 -14.471 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.632 -6.966 -16.026 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.710 -4.780 -15.727 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.393 -5.694 -16.507 1.00 0.00 C ATOM 0 H PHE A 103 -2.924 -6.923 -10.106 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.065 -7.120 -12.043 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.676 -5.904 -12.085 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.153 -7.457 -12.706 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.373 -8.317 -14.395 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.734 -4.422 -13.867 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -5.167 -7.682 -16.632 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.523 -3.784 -16.100 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.739 -5.414 -17.491 1.00 0.00 H new ATOM 618 N CYS A 104 -2.875 -9.603 -11.898 1.00 0.00 N ATOM 619 CA CYS A 104 -2.722 -11.037 -12.115 1.00 0.00 C ATOM 620 C CYS A 104 -1.912 -11.671 -10.989 1.00 0.00 C ATOM 621 O CYS A 104 -0.682 -11.648 -11.009 1.00 0.00 O ATOM 622 CB CYS A 104 -2.040 -11.312 -13.458 1.00 0.00 C ATOM 623 SG CYS A 104 -2.731 -10.381 -14.864 1.00 0.00 S ATOM 0 H CYS A 104 -2.012 -9.119 -11.652 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.718 -11.480 -12.126 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.980 -11.075 -13.368 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -2.111 -12.378 -13.675 1.00 0.00 H new ATOM 628 N GLU A 105 -2.608 -12.233 -10.007 1.00 0.00 N ATOM 629 CA GLU A 105 -1.949 -12.870 -8.873 1.00 0.00 C ATOM 630 C GLU A 105 -2.934 -13.721 -8.077 1.00 0.00 C ATOM 631 O GLU A 105 -4.077 -13.913 -8.489 1.00 0.00 O ATOM 632 CB GLU A 105 -1.316 -11.812 -7.965 1.00 0.00 C ATOM 633 CG GLU A 105 0.202 -11.889 -7.906 1.00 0.00 C ATOM 634 CD GLU A 105 0.713 -12.279 -6.532 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.296 -11.643 -5.541 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.531 -13.218 -6.448 1.00 0.00 O ATOM 0 H GLU A 105 -3.627 -12.260 -9.973 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.166 -13.523 -9.259 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.608 -10.822 -8.316 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.716 -11.923 -6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.554 -12.614 -8.640 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.622 -10.923 -8.185 1.00 0.00 H new ATOM 643 N ASN A 106 -2.480 -14.229 -6.935 1.00 0.00 N ATOM 644 CA ASN A 106 -3.317 -15.061 -6.076 1.00 0.00 C ATOM 645 C ASN A 106 -4.669 -14.400 -5.816 1.00 0.00 C ATOM 646 O ASN A 106 -5.675 -15.079 -5.612 1.00 0.00 O ATOM 647 CB ASN A 106 -2.607 -15.329 -4.748 1.00 0.00 C ATOM 648 CG ASN A 106 -2.288 -14.052 -3.995 1.00 0.00 C ATOM 649 OD1 ASN A 106 -3.073 -13.593 -3.166 1.00 0.00 O ATOM 650 ND2 ASN A 106 -1.129 -13.470 -4.282 1.00 0.00 N ATOM 0 H ASN A 106 -1.535 -14.079 -6.582 1.00 0.00 H new ATOM 0 HA ASN A 106 -3.491 -16.006 -6.590 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -3.235 -15.967 -4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.684 -15.877 -4.937 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -0.860 -12.608 -3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -0.508 -13.885 -4.977 1.00 0.00 H new