USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 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 Set 1.1: A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 88 SER OG : rot 180:sc= -1.86 USER MOD Single : A 79 TYR OH : rot 81:sc= 0.545 USER MOD Single : A 81 HIS :FLIP no HD1:sc= -0.625 F(o=-1.3,f=-0.62) USER MOD Single : A 86 CYS SG : rot 33:sc= 0.19 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.72) USER MOD Single : A 96 HIS : no HE2:sc= -6.15 K(o=-6.2,f=-7.2!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.1) USER MOD Single : A 102 TYR OH : rot -75:sc= 0.00516 USER MOD Single : A 106 ASN :FLIP amide:sc= -1.84! F(o=-2.8,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -2.065 0.820 -13.717 1.00 0.00 N ATOM 196 CA LYS A 77 -0.623 1.025 -13.633 1.00 0.00 C ATOM 197 C LYS A 77 -0.186 1.195 -12.182 1.00 0.00 C ATOM 198 O LYS A 77 -1.012 1.425 -11.299 1.00 0.00 O ATOM 199 CB LYS A 77 -0.213 2.252 -14.449 1.00 0.00 C ATOM 200 CG LYS A 77 -0.627 2.178 -15.909 1.00 0.00 C ATOM 201 CD LYS A 77 0.043 3.265 -16.734 1.00 0.00 C ATOM 202 CE LYS A 77 1.445 2.860 -17.163 1.00 0.00 C ATOM 203 NZ LYS A 77 1.658 3.059 -18.623 1.00 0.00 N ATOM 0 HA LYS A 77 -0.129 0.144 -14.044 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.655 3.141 -13.999 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.869 2.371 -14.392 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.366 1.200 -16.313 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.710 2.276 -15.987 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.561 3.477 -17.616 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.092 4.186 -16.153 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.178 3.444 -16.606 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.614 1.813 -16.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 2.625 2.771 -18.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.975 2.482 -19.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.522 4.063 -18.860 1.00 0.00 H new ATOM 217 N PHE A 78 1.117 1.080 -11.941 1.00 0.00 N ATOM 218 CA PHE A 78 1.655 1.222 -10.592 1.00 0.00 C ATOM 219 C PHE A 78 2.946 2.037 -10.600 1.00 0.00 C ATOM 220 O PHE A 78 3.482 2.363 -11.658 1.00 0.00 O ATOM 221 CB PHE A 78 1.898 -0.155 -9.965 1.00 0.00 C ATOM 222 CG PHE A 78 3.151 -0.840 -10.440 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.321 -1.162 -11.777 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.157 -1.164 -9.544 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.471 -1.795 -12.212 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.309 -1.797 -9.972 1.00 0.00 C ATOM 227 CZ PHE A 78 5.465 -2.113 -11.308 1.00 0.00 C ATOM 0 H PHE A 78 1.817 0.890 -12.658 1.00 0.00 H new ATOM 0 HA PHE A 78 0.920 1.756 -9.990 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.947 -0.044 -8.882 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.043 -0.796 -10.182 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.546 -0.916 -12.488 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.040 -0.919 -8.499 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.591 -2.040 -13.257 1.00 0.00 H new ATOM 0 HE2 PHE A 78 6.086 -2.044 -9.263 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.364 -2.608 -11.645 1.00 0.00 H new ATOM 237 N TYR A 79 3.440 2.359 -9.408 1.00 0.00 N ATOM 238 CA TYR A 79 4.667 3.134 -9.273 1.00 0.00 C ATOM 239 C TYR A 79 5.772 2.292 -8.645 1.00 0.00 C ATOM 240 O TYR A 79 5.618 1.774 -7.539 1.00 0.00 O ATOM 241 CB TYR A 79 4.419 4.382 -8.424 1.00 0.00 C ATOM 242 CG TYR A 79 5.493 5.439 -8.565 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.804 5.182 -8.181 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.195 6.694 -9.083 1.00 0.00 C ATOM 245 CE1 TYR A 79 7.786 6.145 -8.307 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.173 7.661 -9.213 1.00 0.00 C ATOM 247 CZ TYR A 79 7.466 7.383 -8.824 1.00 0.00 C ATOM 248 OH TYR A 79 8.441 8.344 -8.952 1.00 0.00 O ATOM 0 H TYR A 79 3.009 2.095 -8.522 1.00 0.00 H new ATOM 0 HA TYR A 79 4.985 3.440 -10.270 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.458 4.814 -8.702 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.346 4.089 -7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.059 4.213 -7.777 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.183 6.917 -9.389 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.799 5.930 -8.002 1.00 0.00 H new ATOM 0 HE2 TYR A 79 5.926 8.631 -9.618 1.00 0.00 H new ATOM 0 HH TYR A 79 8.954 8.182 -9.771 1.00 0.00 H new ATOM 258 N ASP A 80 6.887 2.162 -9.355 1.00 0.00 N ATOM 259 CA ASP A 80 8.019 1.384 -8.862 1.00 0.00 C ATOM 260 C ASP A 80 9.097 2.300 -8.292 1.00 0.00 C ATOM 261 O ASP A 80 9.806 2.980 -9.034 1.00 0.00 O ATOM 262 CB ASP A 80 8.599 0.518 -9.982 1.00 0.00 C ATOM 263 CG ASP A 80 9.391 -0.660 -9.451 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.169 -1.047 -8.284 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.233 -1.196 -10.202 1.00 0.00 O ATOM 0 H ASP A 80 7.032 2.584 -10.272 1.00 0.00 H new ATOM 0 HA ASP A 80 7.663 0.733 -8.064 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.788 0.153 -10.612 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.243 1.130 -10.614 1.00 0.00 H new ATOM 270 N HIS A 81 9.209 2.316 -6.968 1.00 0.00 N ATOM 271 CA HIS A 81 10.193 3.153 -6.288 1.00 0.00 C ATOM 272 C HIS A 81 11.608 2.862 -6.783 1.00 0.00 C ATOM 273 O HIS A 81 12.376 3.782 -7.066 1.00 0.00 O ATOM 274 CB HIS A 81 10.118 2.938 -4.775 1.00 0.00 C ATOM 275 CG HIS A 81 10.471 1.547 -4.348 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.896 0.357 -4.641 1.00 0.00 N flip ATOM 277 CD2 HIS A 81 11.531 1.263 -3.514 1.00 0.00 C flip ATOM 278 CE1 HIS A 81 10.613 -0.614 -3.987 1.00 0.00 C flip ATOM 279 NE2 HIS A 81 11.595 -0.043 -3.315 1.00 0.00 N flip ATOM 0 H HIS A 81 8.629 1.757 -6.342 1.00 0.00 H new ATOM 0 HA HIS A 81 9.959 4.193 -6.517 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.790 3.641 -4.283 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.109 3.169 -4.433 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.204 1.993 -3.089 1.00 0.00 H new ATOM 0 HE1 HIS A 81 10.407 -1.674 -4.017 1.00 0.00 H new ATOM 0 HE2 HIS A 81 12.285 -0.526 -2.740 1.00 0.00 H new ATOM 288 N LEU A 82 11.949 1.581 -6.883 1.00 0.00 N ATOM 289 CA LEU A 82 13.275 1.177 -7.341 1.00 0.00 C ATOM 290 C LEU A 82 13.590 1.768 -8.715 1.00 0.00 C ATOM 291 O LEU A 82 14.754 1.906 -9.088 1.00 0.00 O ATOM 292 CB LEU A 82 13.382 -0.349 -7.387 1.00 0.00 C ATOM 293 CG LEU A 82 12.584 -1.025 -8.504 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.472 -1.283 -9.712 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.966 -2.324 -8.008 1.00 0.00 C ATOM 0 H LEU A 82 11.327 0.806 -6.654 1.00 0.00 H new ATOM 0 HA LEU A 82 14.006 1.563 -6.630 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.432 -0.620 -7.497 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.048 -0.750 -6.430 1.00 0.00 H new ATOM 0 HG LEU A 82 11.779 -0.355 -8.806 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.888 -1.764 -10.497 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.867 -0.337 -10.082 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.298 -1.933 -9.424 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.402 -2.791 -8.816 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.755 -3.000 -7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.297 -2.113 -7.174 1.00 0.00 H new ATOM 307 N LEU A 83 12.546 2.118 -9.461 1.00 0.00 N ATOM 308 CA LEU A 83 12.716 2.697 -10.790 1.00 0.00 C ATOM 309 C LEU A 83 12.459 4.201 -10.770 1.00 0.00 C ATOM 310 O LEU A 83 12.955 4.935 -11.624 1.00 0.00 O ATOM 311 CB LEU A 83 11.768 2.025 -11.785 1.00 0.00 C ATOM 312 CG LEU A 83 12.068 0.554 -12.079 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.127 0.023 -13.150 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.517 0.381 -12.506 1.00 0.00 C ATOM 0 H LEU A 83 11.575 2.011 -9.168 1.00 0.00 H new ATOM 0 HA LEU A 83 13.747 2.526 -11.101 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.751 2.102 -11.402 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.798 2.580 -12.723 1.00 0.00 H new ATOM 0 HG LEU A 83 11.909 -0.020 -11.166 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.354 -1.025 -13.347 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.097 0.112 -12.806 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.255 0.600 -14.066 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.713 -0.671 -12.711 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.704 0.967 -13.406 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.175 0.723 -11.707 1.00 0.00 H new ATOM 326 N ARG A 84 11.674 4.652 -9.795 1.00 0.00 N ATOM 327 CA ARG A 84 11.345 6.068 -9.668 1.00 0.00 C ATOM 328 C ARG A 84 10.463 6.533 -10.827 1.00 0.00 C ATOM 329 O ARG A 84 10.286 7.733 -11.040 1.00 0.00 O ATOM 330 CB ARG A 84 12.621 6.914 -9.607 1.00 0.00 C ATOM 331 CG ARG A 84 12.931 7.447 -8.217 1.00 0.00 C ATOM 332 CD ARG A 84 13.623 8.799 -8.280 1.00 0.00 C ATOM 333 NE ARG A 84 14.424 9.060 -7.086 1.00 0.00 N ATOM 334 CZ ARG A 84 13.910 9.430 -5.915 1.00 0.00 C ATOM 335 NH1 ARG A 84 12.599 9.584 -5.777 1.00 0.00 N ATOM 336 NH2 ARG A 84 14.710 9.647 -4.880 1.00 0.00 N ATOM 0 H ARG A 84 11.254 4.057 -9.081 1.00 0.00 H new ATOM 0 HA ARG A 84 10.790 6.200 -8.739 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.462 6.313 -9.953 1.00 0.00 H new ATOM 0 HB3 ARG A 84 12.524 7.753 -10.296 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.007 7.536 -7.646 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.566 6.737 -7.687 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.263 8.838 -9.162 1.00 0.00 H new ATOM 0 HD3 ARG A 84 12.875 9.584 -8.394 1.00 0.00 H new ATOM 0 HE ARG A 84 15.436 8.952 -7.154 1.00 0.00 H new ATOM 0 HH11 ARG A 84 11.980 9.419 -6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 84 12.211 9.868 -4.877 1.00 0.00 H new ATOM 0 HH21 ARG A 84 15.718 9.530 -4.981 1.00 0.00 H new ATOM 0 HH22 ARG A 84 14.317 9.931 -3.982 1.00 0.00 H new ATOM 350 N ASP A 85 9.907 5.579 -11.571 1.00 0.00 N ATOM 351 CA ASP A 85 9.043 5.895 -12.701 1.00 0.00 C ATOM 352 C ASP A 85 7.698 5.191 -12.565 1.00 0.00 C ATOM 353 O ASP A 85 7.454 4.483 -11.588 1.00 0.00 O ATOM 354 CB ASP A 85 9.713 5.486 -14.015 1.00 0.00 C ATOM 355 CG ASP A 85 10.515 6.614 -14.630 1.00 0.00 C ATOM 356 OD1 ASP A 85 9.926 7.419 -15.383 1.00 0.00 O ATOM 357 OD2 ASP A 85 11.731 6.695 -14.359 1.00 0.00 O ATOM 0 H ASP A 85 10.041 4.581 -11.410 1.00 0.00 H new ATOM 0 HA ASP A 85 8.874 6.972 -12.708 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.368 4.634 -13.836 1.00 0.00 H new ATOM 0 HB3 ASP A 85 8.951 5.159 -14.722 1.00 0.00 H new ATOM 362 N CYS A 86 6.830 5.386 -13.551 1.00 0.00 N ATOM 363 CA CYS A 86 5.513 4.761 -13.539 1.00 0.00 C ATOM 364 C CYS A 86 5.471 3.580 -14.500 1.00 0.00 C ATOM 365 O CYS A 86 5.565 3.748 -15.716 1.00 0.00 O ATOM 366 CB CYS A 86 4.435 5.781 -13.909 1.00 0.00 C ATOM 367 SG CYS A 86 4.614 6.484 -15.582 1.00 0.00 S ATOM 0 H CYS A 86 7.014 5.970 -14.367 1.00 0.00 H new ATOM 0 HA CYS A 86 5.317 4.395 -12.531 1.00 0.00 H new ATOM 0 HB2 CYS A 86 3.458 5.305 -13.830 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.454 6.593 -13.182 1.00 0.00 H new ATOM 0 HG CYS A 86 5.115 5.587 -16.378 1.00 0.00 H new ATOM 372 N ILE A 87 5.341 2.382 -13.944 1.00 0.00 N ATOM 373 CA ILE A 87 5.300 1.168 -14.748 1.00 0.00 C ATOM 374 C ILE A 87 3.912 0.538 -14.733 1.00 0.00 C ATOM 375 O ILE A 87 3.113 0.789 -13.831 1.00 0.00 O ATOM 376 CB ILE A 87 6.324 0.134 -14.245 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.696 0.783 -14.068 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.412 -1.039 -15.209 1.00 0.00 C ATOM 379 CD1 ILE A 87 7.806 1.645 -12.828 1.00 0.00 C ATOM 0 H ILE A 87 5.262 2.225 -12.939 1.00 0.00 H new ATOM 0 HA ILE A 87 5.550 1.457 -15.769 1.00 0.00 H new ATOM 0 HB ILE A 87 5.991 -0.239 -13.276 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.455 0.002 -14.025 1.00 0.00 H new ATOM 0 HG13 ILE A 87 7.915 1.393 -14.944 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.140 -1.761 -14.839 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.436 -1.517 -15.290 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.723 -0.681 -16.190 1.00 0.00 H new ATOM 0 HD11 ILE A 87 8.807 2.072 -12.769 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.071 2.449 -12.877 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.619 1.036 -11.944 1.00 0.00 H new ATOM 391 N SER A 88 3.634 -0.284 -15.739 1.00 0.00 N ATOM 392 CA SER A 88 2.345 -0.957 -15.846 1.00 0.00 C ATOM 393 C SER A 88 2.409 -2.347 -15.222 1.00 0.00 C ATOM 394 O SER A 88 3.491 -2.895 -15.013 1.00 0.00 O ATOM 395 CB SER A 88 1.920 -1.060 -17.313 1.00 0.00 C ATOM 396 OG SER A 88 0.846 -0.182 -17.598 1.00 0.00 O ATOM 0 H SER A 88 4.286 -0.501 -16.493 1.00 0.00 H new ATOM 0 HA SER A 88 1.606 -0.367 -15.304 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.767 -0.824 -17.957 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.625 -2.085 -17.538 1.00 0.00 H new ATOM 0 HG SER A 88 0.596 -0.267 -18.542 1.00 0.00 H new ATOM 402 N CYS A 89 1.243 -2.914 -14.928 1.00 0.00 N ATOM 403 CA CYS A 89 1.169 -4.241 -14.329 1.00 0.00 C ATOM 404 C CYS A 89 0.997 -5.312 -15.403 1.00 0.00 C ATOM 405 O CYS A 89 1.450 -6.445 -15.241 1.00 0.00 O ATOM 406 CB CYS A 89 0.005 -4.311 -13.338 1.00 0.00 C ATOM 407 SG CYS A 89 0.133 -3.142 -11.947 1.00 0.00 S ATOM 0 H CYS A 89 0.337 -2.475 -15.095 1.00 0.00 H new ATOM 0 HA CYS A 89 2.103 -4.426 -13.799 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.925 -4.120 -13.874 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.058 -5.324 -12.941 1.00 0.00 H new ATOM 412 N ALA A 90 0.338 -4.944 -16.496 1.00 0.00 N ATOM 413 CA ALA A 90 0.101 -5.870 -17.597 1.00 0.00 C ATOM 414 C ALA A 90 1.409 -6.423 -18.153 1.00 0.00 C ATOM 415 O ALA A 90 1.594 -7.636 -18.243 1.00 0.00 O ATOM 416 CB ALA A 90 -0.693 -5.183 -18.699 1.00 0.00 C ATOM 0 H ALA A 90 -0.042 -4.009 -16.643 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.477 -6.709 -17.210 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -0.864 -5.884 -19.516 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.651 -4.848 -18.302 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.133 -4.324 -19.069 1.00 0.00 H new ATOM 422 N SER A 91 2.310 -5.522 -18.532 1.00 0.00 N ATOM 423 CA SER A 91 3.600 -5.917 -19.090 1.00 0.00 C ATOM 424 C SER A 91 4.373 -6.822 -18.133 1.00 0.00 C ATOM 425 O SER A 91 5.257 -7.569 -18.554 1.00 0.00 O ATOM 426 CB SER A 91 4.434 -4.676 -19.418 1.00 0.00 C ATOM 427 OG SER A 91 3.820 -3.899 -20.430 1.00 0.00 O ATOM 0 H SER A 91 2.171 -4.514 -18.463 1.00 0.00 H new ATOM 0 HA SER A 91 3.407 -6.479 -20.004 1.00 0.00 H new ATOM 0 HB2 SER A 91 4.561 -4.072 -18.519 1.00 0.00 H new ATOM 0 HB3 SER A 91 5.430 -4.979 -19.742 1.00 0.00 H new ATOM 0 HG SER A 91 4.373 -3.112 -20.619 1.00 0.00 H new ATOM 433 N ILE A 92 4.044 -6.750 -16.847 1.00 0.00 N ATOM 434 CA ILE A 92 4.722 -7.563 -15.843 1.00 0.00 C ATOM 435 C ILE A 92 3.792 -8.618 -15.249 1.00 0.00 C ATOM 436 O ILE A 92 3.972 -9.041 -14.108 1.00 0.00 O ATOM 437 CB ILE A 92 5.281 -6.693 -14.702 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.185 -5.788 -14.140 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.459 -5.866 -15.195 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.617 -5.002 -12.921 1.00 0.00 C ATOM 0 H ILE A 92 3.315 -6.140 -16.477 1.00 0.00 H new ATOM 0 HA ILE A 92 5.545 -8.062 -16.355 1.00 0.00 H new ATOM 0 HB ILE A 92 5.631 -7.347 -13.903 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.865 -5.093 -14.916 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.319 -6.397 -13.881 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.843 -5.256 -14.377 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.246 -6.530 -15.553 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.133 -5.218 -16.009 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.790 -4.382 -12.576 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.909 -5.691 -12.128 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.464 -4.366 -13.179 1.00 0.00 H new ATOM 452 N CYS A 93 2.803 -9.043 -16.029 1.00 0.00 N ATOM 453 CA CYS A 93 1.855 -10.053 -15.570 1.00 0.00 C ATOM 454 C CYS A 93 2.563 -11.379 -15.311 1.00 0.00 C ATOM 455 O CYS A 93 3.258 -11.904 -16.182 1.00 0.00 O ATOM 456 CB CYS A 93 0.739 -10.250 -16.599 1.00 0.00 C ATOM 457 SG CYS A 93 -0.707 -9.170 -16.348 1.00 0.00 S ATOM 0 H CYS A 93 2.637 -8.706 -16.977 1.00 0.00 H new ATOM 0 HA CYS A 93 1.415 -9.703 -14.636 1.00 0.00 H new ATOM 0 HB2 CYS A 93 1.143 -10.072 -17.595 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.412 -11.289 -16.569 1.00 0.00 H new ATOM 462 N GLY A 94 2.383 -11.914 -14.109 1.00 0.00 N ATOM 463 CA GLY A 94 3.010 -13.172 -13.752 1.00 0.00 C ATOM 464 C GLY A 94 4.247 -12.981 -12.897 1.00 0.00 C ATOM 465 O GLY A 94 4.572 -13.828 -12.065 1.00 0.00 O ATOM 0 H GLY A 94 1.812 -11.497 -13.374 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.293 -13.792 -13.214 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.280 -13.711 -14.660 1.00 0.00 H new ATOM 469 N GLN A 95 4.937 -11.863 -13.100 1.00 0.00 N ATOM 470 CA GLN A 95 6.146 -11.562 -12.341 1.00 0.00 C ATOM 471 C GLN A 95 6.155 -10.106 -11.882 1.00 0.00 C ATOM 472 O GLN A 95 7.073 -9.349 -12.200 1.00 0.00 O ATOM 473 CB GLN A 95 7.389 -11.853 -13.184 1.00 0.00 C ATOM 474 CG GLN A 95 7.403 -13.247 -13.791 1.00 0.00 C ATOM 475 CD GLN A 95 7.383 -13.224 -15.307 1.00 0.00 C ATOM 476 OE1 GLN A 95 7.987 -12.354 -15.935 1.00 0.00 O ATOM 477 NE2 GLN A 95 6.686 -14.183 -15.906 1.00 0.00 N ATOM 0 H GLN A 95 4.680 -11.151 -13.783 1.00 0.00 H new ATOM 0 HA GLN A 95 6.158 -12.201 -11.458 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.454 -11.117 -13.985 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.276 -11.728 -12.563 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.292 -13.778 -13.451 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.540 -13.806 -13.429 1.00 0.00 H new ATOM 0 HE21 GLN A 95 6.200 -14.885 -15.348 1.00 0.00 H new ATOM 0 HE22 GLN A 95 6.637 -14.218 -16.924 1.00 0.00 H new ATOM 486 N HIS A 96 5.128 -9.719 -11.132 1.00 0.00 N ATOM 487 CA HIS A 96 5.018 -8.355 -10.628 1.00 0.00 C ATOM 488 C HIS A 96 4.901 -8.345 -9.106 1.00 0.00 C ATOM 489 O HIS A 96 4.487 -9.334 -8.502 1.00 0.00 O ATOM 490 CB HIS A 96 3.809 -7.656 -11.249 1.00 0.00 C ATOM 491 CG HIS A 96 2.543 -8.446 -11.146 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.182 -9.413 -12.059 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.547 -8.410 -10.227 1.00 0.00 C ATOM 494 CE1 HIS A 96 1.021 -9.937 -11.708 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.616 -9.346 -10.601 1.00 0.00 N ATOM 0 H HIS A 96 4.359 -10.332 -10.860 1.00 0.00 H new ATOM 0 HA HIS A 96 5.923 -7.816 -10.908 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.667 -6.692 -10.761 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.017 -7.454 -12.300 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.726 -9.682 -12.878 1.00 0.00 H new ATOM 0 HD2 HIS A 96 1.496 -7.765 -9.362 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.494 -10.717 -12.238 1.00 0.00 H new ATOM 504 N PRO A 97 5.266 -7.222 -8.464 1.00 0.00 N ATOM 505 CA PRO A 97 5.201 -7.089 -7.004 1.00 0.00 C ATOM 506 C PRO A 97 3.772 -7.168 -6.476 1.00 0.00 C ATOM 507 O PRO A 97 2.816 -7.243 -7.248 1.00 0.00 O ATOM 508 CB PRO A 97 5.793 -5.701 -6.739 1.00 0.00 C ATOM 509 CG PRO A 97 5.640 -4.965 -8.025 1.00 0.00 C ATOM 510 CD PRO A 97 5.773 -5.997 -9.107 1.00 0.00 C ATOM 0 HA PRO A 97 5.735 -7.895 -6.502 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.266 -5.195 -5.930 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.840 -5.768 -6.445 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.672 -4.467 -8.077 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.402 -4.192 -8.126 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.190 -5.734 -9.989 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.807 -6.110 -9.431 1.00 0.00 H new ATOM 518 N LYS A 98 3.637 -7.153 -5.155 1.00 0.00 N ATOM 519 CA LYS A 98 2.328 -7.223 -4.515 1.00 0.00 C ATOM 520 C LYS A 98 1.448 -6.051 -4.939 1.00 0.00 C ATOM 521 O LYS A 98 0.223 -6.169 -4.988 1.00 0.00 O ATOM 522 CB LYS A 98 2.484 -7.235 -2.993 1.00 0.00 C ATOM 523 CG LYS A 98 1.180 -7.471 -2.249 1.00 0.00 C ATOM 524 CD LYS A 98 1.194 -6.808 -0.881 1.00 0.00 C ATOM 525 CE LYS A 98 0.905 -5.318 -0.978 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.138 -4.884 -0.005 1.00 0.00 N ATOM 0 H LYS A 98 4.420 -7.093 -4.504 1.00 0.00 H new ATOM 0 HA LYS A 98 1.845 -8.147 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 98 3.197 -8.012 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.908 -6.284 -2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 98 0.349 -7.080 -2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 98 1.014 -8.542 -2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 98 0.452 -7.282 -0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 98 2.166 -6.961 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.823 -4.759 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 98 0.579 -5.078 -1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -0.303 -3.862 -0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -1.023 -5.398 -0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 0.183 -5.089 0.963 1.00 0.00 H new ATOM 540 N GLN A 99 2.077 -4.919 -5.244 1.00 0.00 N ATOM 541 CA GLN A 99 1.347 -3.725 -5.663 1.00 0.00 C ATOM 542 C GLN A 99 0.446 -4.027 -6.856 1.00 0.00 C ATOM 543 O GLN A 99 -0.686 -3.548 -6.929 1.00 0.00 O ATOM 544 CB GLN A 99 2.324 -2.603 -6.019 1.00 0.00 C ATOM 545 CG GLN A 99 1.743 -1.212 -5.827 1.00 0.00 C ATOM 546 CD GLN A 99 1.543 -0.862 -4.366 1.00 0.00 C ATOM 547 OE1 GLN A 99 0.451 -0.468 -3.954 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.599 -1.002 -3.573 1.00 0.00 N ATOM 0 H GLN A 99 3.090 -4.803 -5.209 1.00 0.00 H new ATOM 0 HA GLN A 99 0.721 -3.403 -4.831 1.00 0.00 H new ATOM 0 HB2 GLN A 99 3.219 -2.703 -5.405 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.635 -2.718 -7.057 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.406 -0.478 -6.285 1.00 0.00 H new ATOM 0 HG3 GLN A 99 0.787 -1.146 -6.347 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.485 -1.332 -3.957 1.00 0.00 H new ATOM 0 HE22 GLN A 99 2.524 -0.780 -2.580 1.00 0.00 H new ATOM 557 N CYS A 100 0.953 -4.832 -7.784 1.00 0.00 N ATOM 558 CA CYS A 100 0.197 -5.208 -8.973 1.00 0.00 C ATOM 559 C CYS A 100 -0.582 -6.502 -8.736 1.00 0.00 C ATOM 560 O CYS A 100 -0.883 -7.236 -9.676 1.00 0.00 O ATOM 561 CB CYS A 100 1.142 -5.383 -10.164 1.00 0.00 C ATOM 562 SG CYS A 100 1.728 -3.817 -10.889 1.00 0.00 S ATOM 0 H CYS A 100 1.888 -5.238 -7.735 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.514 -4.411 -9.191 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.005 -5.968 -9.846 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.633 -5.960 -10.936 1.00 0.00 H new ATOM 567 N ALA A 101 -0.904 -6.774 -7.473 1.00 0.00 N ATOM 568 CA ALA A 101 -1.643 -7.977 -7.112 1.00 0.00 C ATOM 569 C ALA A 101 -3.089 -7.914 -7.603 1.00 0.00 C ATOM 570 O ALA A 101 -3.788 -8.926 -7.628 1.00 0.00 O ATOM 571 CB ALA A 101 -1.608 -8.182 -5.606 1.00 0.00 C ATOM 0 H ALA A 101 -0.663 -6.175 -6.683 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.161 -8.824 -7.600 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.163 -9.084 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.574 -8.286 -5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.061 -7.323 -5.111 1.00 0.00 H new ATOM 577 N TYR A 102 -3.533 -6.719 -7.980 1.00 0.00 N ATOM 578 CA TYR A 102 -4.898 -6.523 -8.457 1.00 0.00 C ATOM 579 C TYR A 102 -4.999 -6.679 -9.975 1.00 0.00 C ATOM 580 O TYR A 102 -6.082 -6.541 -10.543 1.00 0.00 O ATOM 581 CB TYR A 102 -5.392 -5.134 -8.054 1.00 0.00 C ATOM 582 CG TYR A 102 -4.525 -4.012 -8.581 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.657 -3.563 -9.889 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.573 -3.405 -7.772 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.864 -2.541 -10.376 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.777 -2.381 -8.251 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.927 -1.953 -9.553 1.00 0.00 C ATOM 588 OH TYR A 102 -2.136 -0.935 -10.035 1.00 0.00 O ATOM 0 H TYR A 102 -2.967 -5.871 -7.964 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.521 -7.291 -7.998 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.410 -4.999 -8.419 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.432 -5.072 -6.967 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.391 -4.020 -10.536 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.453 -3.738 -6.752 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -3.978 -2.205 -11.396 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.042 -1.919 -7.609 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.447 -1.307 -10.624 1.00 0.00 H new ATOM 598 N PHE A 103 -3.874 -6.948 -10.633 1.00 0.00 N ATOM 599 CA PHE A 103 -3.867 -7.095 -12.085 1.00 0.00 C ATOM 600 C PHE A 103 -3.801 -8.564 -12.506 1.00 0.00 C ATOM 601 O PHE A 103 -4.785 -9.121 -12.994 1.00 0.00 O ATOM 602 CB PHE A 103 -2.695 -6.320 -12.689 1.00 0.00 C ATOM 603 CG PHE A 103 -2.971 -5.797 -14.068 1.00 0.00 C ATOM 604 CD1 PHE A 103 -2.890 -6.631 -15.171 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.314 -4.468 -14.259 1.00 0.00 C ATOM 606 CE1 PHE A 103 -3.147 -6.149 -16.440 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.571 -3.980 -15.526 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.487 -4.822 -16.619 1.00 0.00 C ATOM 0 H PHE A 103 -2.964 -7.068 -10.188 1.00 0.00 H new ATOM 0 HA PHE A 103 -4.803 -6.684 -12.463 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.447 -5.484 -12.035 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -1.820 -6.969 -12.723 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -2.623 -7.669 -15.038 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.381 -3.806 -13.408 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -3.082 -6.810 -17.292 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.837 -2.942 -15.662 1.00 0.00 H new ATOM 0 HZ PHE A 103 -3.687 -4.443 -17.611 1.00 0.00 H new ATOM 618 N CYS A 104 -2.639 -9.184 -12.326 1.00 0.00 N ATOM 619 CA CYS A 104 -2.453 -10.584 -12.702 1.00 0.00 C ATOM 620 C CYS A 104 -2.007 -11.419 -11.505 1.00 0.00 C ATOM 621 O CYS A 104 -1.014 -12.142 -11.575 1.00 0.00 O ATOM 622 CB CYS A 104 -1.421 -10.695 -13.827 1.00 0.00 C ATOM 623 SG CYS A 104 -2.088 -10.388 -15.493 1.00 0.00 S ATOM 0 H CYS A 104 -1.813 -8.742 -11.923 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.410 -10.970 -13.052 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.615 -9.987 -13.635 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.981 -11.692 -13.803 1.00 0.00 H new ATOM 628 N GLU A 105 -2.746 -11.313 -10.408 1.00 0.00 N ATOM 629 CA GLU A 105 -2.419 -12.057 -9.197 1.00 0.00 C ATOM 630 C GLU A 105 -3.681 -12.572 -8.514 1.00 0.00 C ATOM 631 O GLU A 105 -4.777 -12.481 -9.067 1.00 0.00 O ATOM 632 CB GLU A 105 -1.623 -11.172 -8.236 1.00 0.00 C ATOM 633 CG GLU A 105 -0.282 -11.762 -7.834 1.00 0.00 C ATOM 634 CD GLU A 105 0.178 -11.288 -6.469 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.599 -10.117 -6.357 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.117 -12.087 -5.511 1.00 0.00 O ATOM 0 H GLU A 105 -3.573 -10.721 -10.331 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.810 -12.916 -9.478 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.458 -10.201 -8.702 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.217 -10.998 -7.339 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.354 -12.850 -7.832 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.467 -11.494 -8.579 1.00 0.00 H new ATOM 643 N ASN A 106 -3.514 -13.119 -7.313 1.00 0.00 N ATOM 644 CA ASN A 106 -4.634 -13.658 -6.546 1.00 0.00 C ATOM 645 C ASN A 106 -5.665 -12.574 -6.235 1.00 0.00 C ATOM 646 O ASN A 106 -5.758 -12.104 -5.103 1.00 0.00 O ATOM 647 CB ASN A 106 -4.125 -14.281 -5.243 1.00 0.00 C ATOM 648 CG ASN A 106 -3.337 -13.295 -4.402 1.00 0.00 C ATOM 649 OD1 ASN A 106 -2.031 -13.227 -4.637 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -3.893 -12.603 -3.550 1.00 0.00 N flip ATOM 0 H ASN A 106 -2.610 -13.201 -6.848 1.00 0.00 H new ATOM 0 HA ASN A 106 -5.119 -14.425 -7.150 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.972 -14.652 -4.666 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -3.496 -15.141 -5.475 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -4.899 -12.687 -3.402 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -3.348 -11.946 -2.992 1.00 0.00 H new