USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 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 125:sc= 1.04 USER MOD Single : A 81 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-3.1!) USER MOD Single : A 86 CYS SG : rot -2:sc= 1.2 USER MOD Single : A 88 SER OG : rot 180:sc= -2.39 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= -7.22 K(o=-7.2,f=-9.8!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.441 K(o=-0.44,f=-4.2!) USER MOD Single : A 102 TYR OH : rot -119:sc= 1.38 USER MOD Single : A 106 ASN :FLIP amide:sc= -0.339 F(o=-1.5,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.554 1.787 -14.725 1.00 0.00 N ATOM 196 CA LYS A 77 -0.164 2.212 -14.602 1.00 0.00 C ATOM 197 C LYS A 77 0.126 2.709 -13.189 1.00 0.00 C ATOM 198 O LYS A 77 -0.696 3.394 -12.581 1.00 0.00 O ATOM 199 CB LYS A 77 0.149 3.312 -15.620 1.00 0.00 C ATOM 200 CG LYS A 77 1.009 2.838 -16.781 1.00 0.00 C ATOM 201 CD LYS A 77 1.682 4.003 -17.489 1.00 0.00 C ATOM 202 CE LYS A 77 2.489 3.533 -18.691 1.00 0.00 C ATOM 203 NZ LYS A 77 3.636 4.438 -18.979 1.00 0.00 N ATOM 0 HA LYS A 77 0.474 1.352 -14.804 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.787 3.711 -16.011 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.658 4.132 -15.112 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.768 2.147 -16.414 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.392 2.287 -17.491 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.927 4.719 -17.814 1.00 0.00 H new ATOM 0 HD3 LYS A 77 2.337 4.525 -16.791 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.860 2.525 -18.507 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.840 3.480 -19.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.160 4.083 -19.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 3.281 5.395 -19.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 4.269 4.469 -18.155 1.00 0.00 H new ATOM 217 N PHE A 78 1.298 2.358 -12.672 1.00 0.00 N ATOM 218 CA PHE A 78 1.695 2.768 -11.330 1.00 0.00 C ATOM 219 C PHE A 78 3.106 3.345 -11.331 1.00 0.00 C ATOM 220 O PHE A 78 3.805 3.305 -12.344 1.00 0.00 O ATOM 221 CB PHE A 78 1.617 1.581 -10.367 1.00 0.00 C ATOM 222 CG PHE A 78 2.635 0.509 -10.642 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.920 0.608 -10.131 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.307 -0.594 -11.411 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.857 -0.377 -10.382 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.241 -1.581 -11.666 1.00 0.00 C ATOM 227 CZ PHE A 78 4.517 -1.472 -11.151 1.00 0.00 C ATOM 0 H PHE A 78 1.990 1.791 -13.162 1.00 0.00 H new ATOM 0 HA PHE A 78 1.006 3.544 -10.996 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.750 1.943 -9.347 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.620 1.145 -10.423 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.192 1.464 -9.531 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.310 -0.685 -11.816 1.00 0.00 H new ATOM 0 HE1 PHE A 78 5.854 -0.290 -9.977 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.972 -2.437 -12.268 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.248 -2.242 -11.349 1.00 0.00 H new ATOM 237 N TYR A 79 3.521 3.877 -10.186 1.00 0.00 N ATOM 238 CA TYR A 79 4.851 4.457 -10.050 1.00 0.00 C ATOM 239 C TYR A 79 5.687 3.659 -9.056 1.00 0.00 C ATOM 240 O TYR A 79 5.341 3.558 -7.879 1.00 0.00 O ATOM 241 CB TYR A 79 4.757 5.916 -9.599 1.00 0.00 C ATOM 242 CG TYR A 79 6.069 6.663 -9.690 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.140 6.327 -8.871 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.237 7.702 -10.597 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.341 7.005 -8.954 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.435 8.385 -10.685 1.00 0.00 C ATOM 247 CZ TYR A 79 8.484 8.033 -9.862 1.00 0.00 C ATOM 248 OH TYR A 79 9.678 8.711 -9.946 1.00 0.00 O ATOM 0 H TYR A 79 2.955 3.918 -9.339 1.00 0.00 H new ATOM 0 HA TYR A 79 5.337 4.420 -11.025 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.013 6.429 -10.209 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.401 5.947 -8.569 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.032 5.523 -8.158 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.418 7.980 -11.244 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.164 6.731 -8.311 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.549 9.191 -11.395 1.00 0.00 H new ATOM 0 HH TYR A 79 10.006 8.683 -10.869 1.00 0.00 H new ATOM 258 N ASP A 80 6.786 3.093 -9.539 1.00 0.00 N ATOM 259 CA ASP A 80 7.669 2.302 -8.689 1.00 0.00 C ATOM 260 C ASP A 80 8.804 3.160 -8.136 1.00 0.00 C ATOM 261 O ASP A 80 9.625 3.684 -8.889 1.00 0.00 O ATOM 262 CB ASP A 80 8.237 1.115 -9.471 1.00 0.00 C ATOM 263 CG ASP A 80 8.586 -0.055 -8.574 1.00 0.00 C ATOM 264 OD1 ASP A 80 7.963 -0.185 -7.499 1.00 0.00 O ATOM 265 OD2 ASP A 80 9.483 -0.840 -8.946 1.00 0.00 O ATOM 0 H ASP A 80 7.087 3.166 -10.511 1.00 0.00 H new ATOM 0 HA ASP A 80 7.085 1.925 -7.850 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.510 0.793 -10.216 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.128 1.433 -10.012 1.00 0.00 H new ATOM 270 N HIS A 81 8.838 3.303 -6.814 1.00 0.00 N ATOM 271 CA HIS A 81 9.865 4.103 -6.154 1.00 0.00 C ATOM 272 C HIS A 81 11.259 3.541 -6.421 1.00 0.00 C ATOM 273 O HIS A 81 12.172 4.275 -6.797 1.00 0.00 O ATOM 274 CB HIS A 81 9.607 4.154 -4.647 1.00 0.00 C ATOM 275 CG HIS A 81 9.479 2.804 -4.013 1.00 0.00 C ATOM 276 ND1 HIS A 81 10.562 2.071 -3.574 1.00 0.00 N ATOM 277 CD2 HIS A 81 8.384 2.051 -3.746 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.140 0.927 -3.065 1.00 0.00 C ATOM 279 NE2 HIS A 81 8.824 0.891 -3.157 1.00 0.00 N ATOM 0 H HIS A 81 8.165 2.875 -6.178 1.00 0.00 H new ATOM 0 HA HIS A 81 9.818 5.112 -6.563 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.421 4.696 -4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 81 8.694 4.720 -4.462 1.00 0.00 H new ATOM 0 HD2 HIS A 81 7.358 2.314 -3.957 1.00 0.00 H new ATOM 0 HE1 HIS A 81 10.766 0.153 -2.645 1.00 0.00 H new ATOM 0 HE2 HIS A 81 8.229 0.125 -2.841 1.00 0.00 H new ATOM 288 N LEU A 82 11.416 2.237 -6.218 1.00 0.00 N ATOM 289 CA LEU A 82 12.701 1.578 -6.431 1.00 0.00 C ATOM 290 C LEU A 82 13.218 1.808 -7.849 1.00 0.00 C ATOM 291 O LEU A 82 14.416 1.693 -8.106 1.00 0.00 O ATOM 292 CB LEU A 82 12.578 0.077 -6.159 1.00 0.00 C ATOM 293 CG LEU A 82 11.538 -0.655 -7.013 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.116 -1.944 -7.573 1.00 0.00 C ATOM 295 CD2 LEU A 82 10.285 -0.941 -6.198 1.00 0.00 C ATOM 0 H LEU A 82 10.670 1.615 -5.906 1.00 0.00 H new ATOM 0 HA LEU A 82 13.417 2.014 -5.734 1.00 0.00 H new ATOM 0 HB2 LEU A 82 13.551 -0.387 -6.322 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.328 -0.067 -5.108 1.00 0.00 H new ATOM 0 HG LEU A 82 11.266 -0.011 -7.849 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.362 -2.449 -8.177 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.983 -1.715 -8.193 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.418 -2.594 -6.752 1.00 0.00 H new ATOM 0 HD21 LEU A 82 9.557 -1.461 -6.820 1.00 0.00 H new ATOM 0 HD22 LEU A 82 10.542 -1.565 -5.342 1.00 0.00 H new ATOM 0 HD23 LEU A 82 9.857 -0.002 -5.847 1.00 0.00 H new ATOM 307 N LEU A 83 12.312 2.128 -8.769 1.00 0.00 N ATOM 308 CA LEU A 83 12.688 2.369 -10.157 1.00 0.00 C ATOM 309 C LEU A 83 12.681 3.858 -10.481 1.00 0.00 C ATOM 310 O LEU A 83 13.378 4.308 -11.393 1.00 0.00 O ATOM 311 CB LEU A 83 11.735 1.632 -11.099 1.00 0.00 C ATOM 312 CG LEU A 83 11.770 0.107 -10.996 1.00 0.00 C ATOM 313 CD1 LEU A 83 10.807 -0.517 -11.993 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.182 -0.409 -11.221 1.00 0.00 C ATOM 0 H LEU A 83 11.315 2.226 -8.578 1.00 0.00 H new ATOM 0 HA LEU A 83 13.701 1.992 -10.298 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.718 1.971 -10.900 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.971 1.917 -12.124 1.00 0.00 H new ATOM 0 HG LEU A 83 11.456 -0.178 -9.992 1.00 0.00 H new ATOM 0 HD11 LEU A 83 10.845 -1.603 -11.905 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.794 -0.172 -11.785 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.090 -0.224 -13.004 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.189 -1.496 -11.144 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.524 -0.113 -12.213 1.00 0.00 H new ATOM 0 HD23 LEU A 83 13.848 0.012 -10.467 1.00 0.00 H new ATOM 326 N ARG A 84 11.884 4.621 -9.738 1.00 0.00 N ATOM 327 CA ARG A 84 11.781 6.061 -9.954 1.00 0.00 C ATOM 328 C ARG A 84 11.027 6.371 -11.248 1.00 0.00 C ATOM 329 O ARG A 84 10.992 7.516 -11.695 1.00 0.00 O ATOM 330 CB ARG A 84 13.172 6.700 -9.995 1.00 0.00 C ATOM 331 CG ARG A 84 13.241 8.054 -9.309 1.00 0.00 C ATOM 332 CD ARG A 84 14.579 8.261 -8.619 1.00 0.00 C ATOM 333 NE ARG A 84 14.669 7.517 -7.365 1.00 0.00 N ATOM 334 CZ ARG A 84 15.816 7.212 -6.763 1.00 0.00 C ATOM 335 NH1 ARG A 84 16.973 7.587 -7.294 1.00 0.00 N ATOM 336 NH2 ARG A 84 15.806 6.531 -5.625 1.00 0.00 N ATOM 0 H ARG A 84 11.300 4.266 -8.981 1.00 0.00 H new ATOM 0 HA ARG A 84 11.221 6.483 -9.119 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.886 6.026 -9.522 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.480 6.813 -11.034 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.083 8.844 -10.044 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.437 8.134 -8.577 1.00 0.00 H new ATOM 0 HD2 ARG A 84 15.383 7.947 -9.285 1.00 0.00 H new ATOM 0 HD3 ARG A 84 14.725 9.323 -8.422 1.00 0.00 H new ATOM 0 HE ARG A 84 13.801 7.213 -6.924 1.00 0.00 H new ATOM 0 HH11 ARG A 84 16.987 8.112 -8.168 1.00 0.00 H new ATOM 0 HH12 ARG A 84 17.849 7.350 -6.828 1.00 0.00 H new ATOM 0 HH21 ARG A 84 14.920 6.241 -5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 84 16.685 6.297 -5.163 1.00 0.00 H new ATOM 350 N ASP A 85 10.424 5.344 -11.845 1.00 0.00 N ATOM 351 CA ASP A 85 9.673 5.512 -13.083 1.00 0.00 C ATOM 352 C ASP A 85 8.237 5.026 -12.914 1.00 0.00 C ATOM 353 O ASP A 85 7.845 4.585 -11.834 1.00 0.00 O ATOM 354 CB ASP A 85 10.349 4.751 -14.224 1.00 0.00 C ATOM 355 CG ASP A 85 11.339 5.610 -14.987 1.00 0.00 C ATOM 356 OD1 ASP A 85 10.932 6.676 -15.495 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.521 5.215 -15.077 1.00 0.00 O ATOM 0 H ASP A 85 10.442 4.388 -11.490 1.00 0.00 H new ATOM 0 HA ASP A 85 9.655 6.574 -13.327 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.864 3.879 -13.820 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.588 4.381 -14.911 1.00 0.00 H new ATOM 362 N CYS A 86 7.460 5.108 -13.987 1.00 0.00 N ATOM 363 CA CYS A 86 6.069 4.673 -13.957 1.00 0.00 C ATOM 364 C CYS A 86 5.913 3.324 -14.650 1.00 0.00 C ATOM 365 O CYS A 86 5.998 3.229 -15.875 1.00 0.00 O ATOM 366 CB CYS A 86 5.173 5.716 -14.624 1.00 0.00 C ATOM 367 SG CYS A 86 3.401 5.536 -14.239 1.00 0.00 S ATOM 0 H CYS A 86 7.769 5.472 -14.888 1.00 0.00 H new ATOM 0 HA CYS A 86 5.766 4.563 -12.916 1.00 0.00 H new ATOM 0 HB2 CYS A 86 5.501 6.709 -14.317 1.00 0.00 H new ATOM 0 HB3 CYS A 86 5.306 5.656 -15.704 1.00 0.00 H new ATOM 0 HG CYS A 86 3.225 4.495 -13.481 1.00 0.00 H new ATOM 372 N ILE A 87 5.697 2.282 -13.855 1.00 0.00 N ATOM 373 CA ILE A 87 5.541 0.933 -14.384 1.00 0.00 C ATOM 374 C ILE A 87 4.085 0.479 -14.331 1.00 0.00 C ATOM 375 O ILE A 87 3.312 0.933 -13.488 1.00 0.00 O ATOM 376 CB ILE A 87 6.411 -0.072 -13.602 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.862 0.409 -13.546 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.333 -1.452 -14.235 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.089 1.546 -12.571 1.00 0.00 C ATOM 0 H ILE A 87 5.626 2.346 -12.840 1.00 0.00 H new ATOM 0 HA ILE A 87 5.866 0.960 -15.424 1.00 0.00 H new ATOM 0 HB ILE A 87 6.028 -0.139 -12.584 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.503 -0.428 -13.270 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.168 0.729 -14.542 1.00 0.00 H new ATOM 0 HG21 ILE A 87 6.953 -2.147 -13.669 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.299 -1.798 -14.227 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.690 -1.401 -15.264 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.140 1.834 -12.586 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.475 2.400 -12.858 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.815 1.224 -11.566 1.00 0.00 H new ATOM 391 N SER A 88 3.722 -0.423 -15.238 1.00 0.00 N ATOM 392 CA SER A 88 2.362 -0.947 -15.299 1.00 0.00 C ATOM 393 C SER A 88 2.290 -2.327 -14.653 1.00 0.00 C ATOM 394 O SER A 88 3.315 -2.959 -14.406 1.00 0.00 O ATOM 395 CB SER A 88 1.890 -1.027 -16.752 1.00 0.00 C ATOM 396 OG SER A 88 1.170 0.137 -17.121 1.00 0.00 O ATOM 0 H SER A 88 4.352 -0.807 -15.942 1.00 0.00 H new ATOM 0 HA SER A 88 1.708 -0.269 -14.750 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.750 -1.150 -17.410 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.259 -1.906 -16.884 1.00 0.00 H new ATOM 0 HG SER A 88 0.881 0.061 -18.054 1.00 0.00 H new ATOM 402 N CYS A 89 1.073 -2.790 -14.381 1.00 0.00 N ATOM 403 CA CYS A 89 0.873 -4.097 -13.765 1.00 0.00 C ATOM 404 C CYS A 89 0.554 -5.152 -14.820 1.00 0.00 C ATOM 405 O CYS A 89 1.031 -6.284 -14.744 1.00 0.00 O ATOM 406 CB CYS A 89 -0.255 -4.037 -12.733 1.00 0.00 C ATOM 407 SG CYS A 89 0.212 -3.250 -11.156 1.00 0.00 S ATOM 0 H CYS A 89 0.212 -2.280 -14.577 1.00 0.00 H new ATOM 0 HA CYS A 89 1.799 -4.376 -13.262 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.096 -3.492 -13.162 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.601 -5.051 -12.531 1.00 0.00 H new ATOM 412 N ALA A 90 -0.257 -4.771 -15.802 1.00 0.00 N ATOM 413 CA ALA A 90 -0.641 -5.684 -16.873 1.00 0.00 C ATOM 414 C ALA A 90 0.573 -6.119 -17.686 1.00 0.00 C ATOM 415 O ALA A 90 0.660 -7.266 -18.124 1.00 0.00 O ATOM 416 CB ALA A 90 -1.675 -5.027 -17.777 1.00 0.00 C ATOM 0 H ALA A 90 -0.661 -3.837 -15.878 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.079 -6.573 -16.420 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.954 -5.718 -18.573 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.559 -4.771 -17.193 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.254 -4.122 -18.214 1.00 0.00 H new ATOM 422 N SER A 91 1.502 -5.192 -17.888 1.00 0.00 N ATOM 423 CA SER A 91 2.712 -5.473 -18.656 1.00 0.00 C ATOM 424 C SER A 91 3.644 -6.427 -17.910 1.00 0.00 C ATOM 425 O SER A 91 4.606 -6.935 -18.484 1.00 0.00 O ATOM 426 CB SER A 91 3.448 -4.170 -18.971 1.00 0.00 C ATOM 427 OG SER A 91 2.900 -3.539 -20.116 1.00 0.00 O ATOM 0 H SER A 91 1.442 -4.238 -17.531 1.00 0.00 H new ATOM 0 HA SER A 91 2.410 -5.956 -19.585 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.385 -3.497 -18.116 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.505 -4.377 -19.137 1.00 0.00 H new ATOM 0 HG SER A 91 3.387 -2.707 -20.296 1.00 0.00 H new ATOM 433 N ILE A 92 3.363 -6.664 -16.630 1.00 0.00 N ATOM 434 CA ILE A 92 4.193 -7.554 -15.824 1.00 0.00 C ATOM 435 C ILE A 92 3.368 -8.664 -15.179 1.00 0.00 C ATOM 436 O ILE A 92 3.767 -9.229 -14.161 1.00 0.00 O ATOM 437 CB ILE A 92 4.939 -6.780 -14.720 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.978 -5.847 -13.983 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.098 -5.993 -15.315 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.624 -5.099 -12.836 1.00 0.00 C ATOM 0 H ILE A 92 2.572 -6.255 -16.132 1.00 0.00 H new ATOM 0 HA ILE A 92 4.918 -8.000 -16.505 1.00 0.00 H new ATOM 0 HB ILE A 92 5.341 -7.496 -14.004 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.568 -5.127 -14.691 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.140 -6.430 -13.600 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.615 -5.452 -14.523 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.793 -6.679 -15.799 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.717 -5.284 -16.050 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.885 -4.456 -12.359 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.009 -5.812 -12.107 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.444 -4.489 -13.215 1.00 0.00 H new ATOM 452 N CYS A 93 2.222 -8.982 -15.775 1.00 0.00 N ATOM 453 CA CYS A 93 1.360 -10.034 -15.247 1.00 0.00 C ATOM 454 C CYS A 93 2.062 -11.386 -15.280 1.00 0.00 C ATOM 455 O CYS A 93 2.423 -11.888 -16.344 1.00 0.00 O ATOM 456 CB CYS A 93 0.044 -10.099 -16.026 1.00 0.00 C ATOM 457 SG CYS A 93 -1.284 -9.083 -15.304 1.00 0.00 S ATOM 0 H CYS A 93 1.871 -8.529 -16.619 1.00 0.00 H new ATOM 0 HA CYS A 93 1.137 -9.791 -14.208 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.222 -9.774 -17.051 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.289 -11.136 -16.074 1.00 0.00 H new ATOM 462 N GLY A 94 2.258 -11.967 -14.100 1.00 0.00 N ATOM 463 CA GLY A 94 2.922 -13.253 -14.003 1.00 0.00 C ATOM 464 C GLY A 94 4.203 -13.176 -13.196 1.00 0.00 C ATOM 465 O GLY A 94 4.528 -14.093 -12.442 1.00 0.00 O ATOM 0 H GLY A 94 1.968 -11.568 -13.207 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.247 -13.975 -13.543 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.147 -13.621 -15.004 1.00 0.00 H new ATOM 469 N GLN A 95 4.928 -12.074 -13.356 1.00 0.00 N ATOM 470 CA GLN A 95 6.180 -11.864 -12.638 1.00 0.00 C ATOM 471 C GLN A 95 6.276 -10.424 -12.144 1.00 0.00 C ATOM 472 O GLN A 95 7.208 -9.696 -12.489 1.00 0.00 O ATOM 473 CB GLN A 95 7.374 -12.190 -13.541 1.00 0.00 C ATOM 474 CG GLN A 95 7.384 -13.624 -14.045 1.00 0.00 C ATOM 475 CD GLN A 95 8.441 -14.473 -13.364 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.606 -14.469 -13.759 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.035 -15.208 -12.335 1.00 0.00 N ATOM 0 H GLN A 95 4.669 -11.309 -13.979 1.00 0.00 H new ATOM 0 HA GLN A 95 6.198 -12.532 -11.777 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.367 -11.514 -14.396 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.296 -12.001 -12.992 1.00 0.00 H new ATOM 0 HG2 GLN A 95 6.403 -14.070 -13.881 1.00 0.00 H new ATOM 0 HG3 GLN A 95 7.559 -13.626 -15.121 1.00 0.00 H new ATOM 0 HE21 GLN A 95 7.058 -15.180 -12.042 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.700 -15.801 -11.838 1.00 0.00 H new ATOM 486 N HIS A 96 5.298 -10.016 -11.341 1.00 0.00 N ATOM 487 CA HIS A 96 5.261 -8.660 -10.806 1.00 0.00 C ATOM 488 C HIS A 96 5.218 -8.671 -9.281 1.00 0.00 C ATOM 489 O HIS A 96 4.923 -9.695 -8.665 1.00 0.00 O ATOM 490 CB HIS A 96 4.041 -7.918 -11.348 1.00 0.00 C ATOM 491 CG HIS A 96 2.764 -8.684 -11.192 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.830 -8.802 -12.198 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.274 -9.383 -10.141 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.821 -9.541 -11.774 1.00 0.00 C ATOM 495 NE2 HIS A 96 1.066 -9.906 -10.529 1.00 0.00 N ATOM 0 H HIS A 96 4.520 -10.606 -11.046 1.00 0.00 H new ATOM 0 HA HIS A 96 6.170 -8.148 -11.121 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.948 -6.962 -10.833 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.198 -7.698 -12.404 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.746 -9.506 -9.177 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.056 -9.802 -12.348 1.00 0.00 H new ATOM 0 HE2 HIS A 96 0.456 -10.483 -9.950 1.00 0.00 H new ATOM 504 N PRO A 97 5.510 -7.521 -8.649 1.00 0.00 N ATOM 505 CA PRO A 97 5.498 -7.397 -7.188 1.00 0.00 C ATOM 506 C PRO A 97 4.150 -7.785 -6.590 1.00 0.00 C ATOM 507 O PRO A 97 3.234 -8.182 -7.309 1.00 0.00 O ATOM 508 CB PRO A 97 5.781 -5.910 -6.948 1.00 0.00 C ATOM 509 CG PRO A 97 6.463 -5.446 -8.188 1.00 0.00 C ATOM 510 CD PRO A 97 5.868 -6.251 -9.306 1.00 0.00 C ATOM 0 HA PRO A 97 6.224 -8.060 -6.718 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.859 -5.355 -6.773 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.412 -5.764 -6.071 1.00 0.00 H new ATOM 0 HG2 PRO A 97 6.304 -4.379 -8.346 1.00 0.00 H new ATOM 0 HG3 PRO A 97 7.540 -5.602 -8.124 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.995 -5.760 -9.736 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.580 -6.403 -10.117 1.00 0.00 H new ATOM 518 N LYS A 98 4.034 -7.664 -5.273 1.00 0.00 N ATOM 519 CA LYS A 98 2.795 -8.001 -4.582 1.00 0.00 C ATOM 520 C LYS A 98 1.728 -6.931 -4.808 1.00 0.00 C ATOM 521 O LYS A 98 0.541 -7.171 -4.586 1.00 0.00 O ATOM 522 CB LYS A 98 3.054 -8.169 -3.084 1.00 0.00 C ATOM 523 CG LYS A 98 3.771 -6.984 -2.454 1.00 0.00 C ATOM 524 CD LYS A 98 2.917 -6.314 -1.388 1.00 0.00 C ATOM 525 CE LYS A 98 2.168 -5.113 -1.944 1.00 0.00 C ATOM 526 NZ LYS A 98 2.701 -3.829 -1.410 1.00 0.00 N ATOM 0 H LYS A 98 4.782 -7.335 -4.662 1.00 0.00 H new ATOM 0 HA LYS A 98 2.428 -8.942 -4.992 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.103 -8.321 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 98 3.648 -9.069 -2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 98 4.709 -7.319 -2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 98 4.024 -6.258 -3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 98 2.204 -7.034 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 98 3.551 -5.997 -0.560 1.00 0.00 H new ATOM 0 HE2 LYS A 98 2.241 -5.112 -3.032 1.00 0.00 H new ATOM 0 HE3 LYS A 98 1.110 -5.198 -1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 2.163 -3.035 -1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 2.609 -3.819 -0.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 3.704 -3.735 -1.669 1.00 0.00 H new ATOM 540 N GLN A 99 2.155 -5.749 -5.249 1.00 0.00 N ATOM 541 CA GLN A 99 1.232 -4.647 -5.499 1.00 0.00 C ATOM 542 C GLN A 99 0.413 -4.894 -6.763 1.00 0.00 C ATOM 543 O GLN A 99 -0.732 -4.453 -6.867 1.00 0.00 O ATOM 544 CB GLN A 99 1.998 -3.328 -5.621 1.00 0.00 C ATOM 545 CG GLN A 99 2.899 -3.257 -6.843 1.00 0.00 C ATOM 546 CD GLN A 99 4.118 -2.381 -6.620 1.00 0.00 C ATOM 547 OE1 GLN A 99 5.222 -2.715 -7.046 1.00 0.00 O ATOM 548 NE2 GLN A 99 3.921 -1.253 -5.947 1.00 0.00 N ATOM 0 H GLN A 99 3.133 -5.531 -5.440 1.00 0.00 H new ATOM 0 HA GLN A 99 0.547 -4.584 -4.653 1.00 0.00 H new ATOM 0 HB2 GLN A 99 1.284 -2.505 -5.658 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.603 -3.185 -4.726 1.00 0.00 H new ATOM 0 HG2 GLN A 99 3.223 -4.263 -7.110 1.00 0.00 H new ATOM 0 HG3 GLN A 99 2.329 -2.871 -7.688 1.00 0.00 H new ATOM 0 HE21 GLN A 99 2.987 -1.015 -5.612 1.00 0.00 H new ATOM 0 HE22 GLN A 99 4.703 -0.624 -5.765 1.00 0.00 H new ATOM 557 N CYS A 100 1.003 -5.603 -7.720 1.00 0.00 N ATOM 558 CA CYS A 100 0.325 -5.909 -8.977 1.00 0.00 C ATOM 559 C CYS A 100 -0.363 -7.269 -8.910 1.00 0.00 C ATOM 560 O CYS A 100 -0.598 -7.905 -9.936 1.00 0.00 O ATOM 561 CB CYS A 100 1.320 -5.891 -10.137 1.00 0.00 C ATOM 562 SG CYS A 100 1.901 -4.226 -10.596 1.00 0.00 S ATOM 0 H CYS A 100 1.949 -5.977 -7.650 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.433 -5.144 -9.143 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.181 -6.504 -9.872 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.855 -6.354 -11.007 1.00 0.00 H new ATOM 567 N ALA A 101 -0.682 -7.713 -7.697 1.00 0.00 N ATOM 568 CA ALA A 101 -1.341 -8.997 -7.505 1.00 0.00 C ATOM 569 C ALA A 101 -2.823 -8.915 -7.857 1.00 0.00 C ATOM 570 O ALA A 101 -3.447 -9.922 -8.192 1.00 0.00 O ATOM 571 CB ALA A 101 -1.162 -9.470 -6.070 1.00 0.00 C ATOM 0 H ALA A 101 -0.494 -7.202 -6.835 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.877 -9.720 -8.176 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.659 -10.431 -5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.099 -9.579 -5.853 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.599 -8.740 -5.389 1.00 0.00 H new ATOM 577 N TYR A 102 -3.381 -7.712 -7.780 1.00 0.00 N ATOM 578 CA TYR A 102 -4.790 -7.502 -8.092 1.00 0.00 C ATOM 579 C TYR A 102 -5.062 -7.686 -9.583 1.00 0.00 C ATOM 580 O TYR A 102 -6.205 -7.890 -9.991 1.00 0.00 O ATOM 581 CB TYR A 102 -5.224 -6.101 -7.653 1.00 0.00 C ATOM 582 CG TYR A 102 -4.457 -4.989 -8.333 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.716 -4.647 -9.654 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.471 -4.284 -7.654 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.015 -3.633 -10.278 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.766 -3.268 -8.271 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.042 -2.946 -9.583 1.00 0.00 C ATOM 588 OH TYR A 102 -2.342 -1.936 -10.202 1.00 0.00 O ATOM 0 H TYR A 102 -2.880 -6.868 -7.504 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.368 -8.248 -7.547 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.287 -5.977 -7.860 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.097 -6.012 -6.574 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.477 -5.182 -10.202 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.252 -4.534 -6.627 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.228 -3.379 -11.306 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.003 -2.729 -7.729 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.388 -2.158 -10.213 1.00 0.00 H new ATOM 598 N PHE A 103 -4.010 -7.610 -10.395 1.00 0.00 N ATOM 599 CA PHE A 103 -4.150 -7.768 -11.838 1.00 0.00 C ATOM 600 C PHE A 103 -4.046 -9.238 -12.234 1.00 0.00 C ATOM 601 O PHE A 103 -4.958 -9.790 -12.851 1.00 0.00 O ATOM 602 CB PHE A 103 -3.081 -6.953 -12.566 1.00 0.00 C ATOM 603 CG PHE A 103 -3.527 -6.448 -13.908 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.159 -7.292 -14.807 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.317 -5.128 -14.268 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.573 -6.828 -16.040 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.730 -4.657 -15.500 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.359 -5.508 -16.387 1.00 0.00 C ATOM 0 H PHE A 103 -3.055 -7.441 -10.079 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.135 -7.401 -12.127 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.795 -6.105 -11.944 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.191 -7.568 -12.695 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.330 -8.325 -14.540 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.825 -4.458 -13.578 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -5.064 -7.496 -16.732 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.561 -3.625 -15.769 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.683 -5.142 -17.350 1.00 0.00 H new ATOM 618 N CYS A 104 -2.934 -9.867 -11.870 1.00 0.00 N ATOM 619 CA CYS A 104 -2.712 -11.276 -12.180 1.00 0.00 C ATOM 620 C CYS A 104 -1.863 -11.938 -11.100 1.00 0.00 C ATOM 621 O CYS A 104 -0.642 -11.785 -11.078 1.00 0.00 O ATOM 622 CB CYS A 104 -2.019 -11.431 -13.536 1.00 0.00 C ATOM 623 SG CYS A 104 -2.739 -10.436 -14.883 1.00 0.00 S ATOM 0 H CYS A 104 -2.171 -9.423 -11.359 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.686 -11.764 -12.219 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.969 -11.160 -13.424 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -2.048 -12.482 -13.825 1.00 0.00 H new ATOM 628 N GLU A 105 -2.511 -12.677 -10.205 1.00 0.00 N ATOM 629 CA GLU A 105 -1.804 -13.360 -9.127 1.00 0.00 C ATOM 630 C GLU A 105 -2.681 -14.429 -8.484 1.00 0.00 C ATOM 631 O GLU A 105 -3.775 -14.725 -8.965 1.00 0.00 O ATOM 632 CB GLU A 105 -1.347 -12.353 -8.068 1.00 0.00 C ATOM 633 CG GLU A 105 0.164 -12.207 -7.982 1.00 0.00 C ATOM 634 CD GLU A 105 0.767 -13.039 -6.867 1.00 0.00 C ATOM 635 OE1 GLU A 105 1.008 -14.244 -7.088 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.001 -12.484 -5.772 1.00 0.00 O ATOM 0 H GLU A 105 -3.521 -12.818 -10.204 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.929 -13.848 -9.557 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.786 -11.380 -8.290 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.730 -12.662 -7.095 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.609 -12.503 -8.932 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.416 -11.158 -7.825 1.00 0.00 H new ATOM 643 N ASN A 106 -2.186 -15.005 -7.393 1.00 0.00 N ATOM 644 CA ASN A 106 -2.911 -16.046 -6.671 1.00 0.00 C ATOM 645 C ASN A 106 -4.363 -15.641 -6.423 1.00 0.00 C ATOM 646 O ASN A 106 -5.273 -16.462 -6.532 1.00 0.00 O ATOM 647 CB ASN A 106 -2.218 -16.339 -5.337 1.00 0.00 C ATOM 648 CG ASN A 106 -1.865 -15.074 -4.579 1.00 0.00 C ATOM 649 OD1 ASN A 106 -0.667 -14.553 -4.820 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -2.660 -14.571 -3.785 1.00 0.00 N flip ATOM 0 H ASN A 106 -1.281 -14.767 -6.987 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.910 -16.945 -7.287 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -2.869 -16.959 -4.721 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.311 -16.914 -5.521 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -3.570 -15.005 -3.631 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -2.409 -13.720 -3.282 1.00 0.00 H new