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 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= -0.0496 USER MOD Single : A 79 TYR OH : rot 112:sc= 0.99 USER MOD Single : A 81 HIS : no HD1:sc= -0.697 K(o=-0.7,f=-1.3) USER MOD Single : A 86 CYS SG : rot -24:sc= 1.67 USER MOD Single : A 91 SER OG : rot 180:sc= -0.467 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 96 HIS : no HE2:sc= -10.1! C(o=-10!,f=-16!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.183 K(o=-0.18,f=0.42) USER MOD Single : A 102 TYR OH : rot -116:sc= 0.756 USER MOD Single : A 106 ASN : amide:sc= -1.98 K(o=-2,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.910 1.319 -13.313 1.00 0.00 N ATOM 196 CA LYS A 77 -0.541 1.808 -13.432 1.00 0.00 C ATOM 197 C LYS A 77 0.001 2.240 -12.073 1.00 0.00 C ATOM 198 O LYS A 77 -0.667 2.955 -11.326 1.00 0.00 O ATOM 199 CB LYS A 77 -0.478 2.978 -14.416 1.00 0.00 C ATOM 200 CG LYS A 77 -0.110 2.564 -15.831 1.00 0.00 C ATOM 201 CD LYS A 77 -1.343 2.197 -16.642 1.00 0.00 C ATOM 202 CE LYS A 77 -1.003 1.996 -18.109 1.00 0.00 C ATOM 203 NZ LYS A 77 -1.796 0.891 -18.717 1.00 0.00 N ATOM 0 HA LYS A 77 0.078 0.994 -13.808 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.445 3.480 -14.433 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.251 3.704 -14.058 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.421 3.379 -16.323 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.571 1.714 -15.797 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.785 1.285 -16.241 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.091 2.984 -16.545 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.191 2.921 -18.655 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.060 1.777 -18.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -1.534 0.786 -19.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.598 0.003 -18.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.810 1.111 -18.645 1.00 0.00 H new ATOM 217 N PHE A 78 1.216 1.803 -11.761 1.00 0.00 N ATOM 218 CA PHE A 78 1.850 2.143 -10.493 1.00 0.00 C ATOM 219 C PHE A 78 3.194 2.827 -10.722 1.00 0.00 C ATOM 220 O PHE A 78 3.701 2.860 -11.843 1.00 0.00 O ATOM 221 CB PHE A 78 2.040 0.884 -9.641 1.00 0.00 C ATOM 222 CG PHE A 78 3.093 -0.049 -10.169 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.429 0.149 -9.862 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.746 -1.124 -10.971 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.400 -0.709 -10.344 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.712 -1.986 -11.456 1.00 0.00 C ATOM 227 CZ PHE A 78 5.040 -1.776 -11.142 1.00 0.00 C ATOM 0 H PHE A 78 1.782 1.212 -12.370 1.00 0.00 H new ATOM 0 HA PHE A 78 1.198 2.837 -9.963 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.305 1.180 -8.626 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.092 0.350 -9.580 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.716 0.983 -9.239 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.708 -1.291 -11.220 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.438 -0.545 -10.097 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.429 -2.821 -12.079 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.797 -2.447 -11.521 1.00 0.00 H new ATOM 237 N TYR A 79 3.768 3.367 -9.652 1.00 0.00 N ATOM 238 CA TYR A 79 5.056 4.043 -9.738 1.00 0.00 C ATOM 239 C TYR A 79 6.105 3.329 -8.897 1.00 0.00 C ATOM 240 O TYR A 79 5.922 3.130 -7.696 1.00 0.00 O ATOM 241 CB TYR A 79 4.932 5.498 -9.285 1.00 0.00 C ATOM 242 CG TYR A 79 6.104 6.355 -9.704 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.342 6.223 -9.088 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.973 7.291 -10.720 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.417 7.002 -9.474 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.042 8.073 -11.113 1.00 0.00 C ATOM 247 CZ TYR A 79 8.262 7.925 -10.487 1.00 0.00 C ATOM 248 OH TYR A 79 9.329 8.702 -10.874 1.00 0.00 O ATOM 0 H TYR A 79 3.362 3.349 -8.717 1.00 0.00 H new ATOM 0 HA TYR A 79 5.373 4.022 -10.781 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.015 5.922 -9.695 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.839 5.527 -8.199 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.467 5.500 -8.295 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.019 7.410 -11.212 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.373 6.888 -8.985 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.923 8.796 -11.906 1.00 0.00 H new ATOM 0 HH TYR A 79 9.603 8.453 -11.781 1.00 0.00 H new ATOM 258 N ASP A 80 7.207 2.947 -9.532 1.00 0.00 N ATOM 259 CA ASP A 80 8.287 2.257 -8.836 1.00 0.00 C ATOM 260 C ASP A 80 9.387 3.238 -8.439 1.00 0.00 C ATOM 261 O ASP A 80 10.197 3.650 -9.271 1.00 0.00 O ATOM 262 CB ASP A 80 8.859 1.143 -9.714 1.00 0.00 C ATOM 263 CG ASP A 80 9.582 0.081 -8.908 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.465 0.097 -7.665 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.265 -0.767 -9.521 1.00 0.00 O ATOM 0 H ASP A 80 7.376 3.103 -10.526 1.00 0.00 H new ATOM 0 HA ASP A 80 7.880 1.812 -7.928 1.00 0.00 H new ATOM 0 HB2 ASP A 80 8.050 0.678 -10.278 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.548 1.575 -10.440 1.00 0.00 H new ATOM 270 N HIS A 81 9.403 3.615 -7.164 1.00 0.00 N ATOM 271 CA HIS A 81 10.392 4.557 -6.649 1.00 0.00 C ATOM 272 C HIS A 81 11.815 4.072 -6.913 1.00 0.00 C ATOM 273 O HIS A 81 12.660 4.830 -7.387 1.00 0.00 O ATOM 274 CB HIS A 81 10.185 4.777 -5.147 1.00 0.00 C ATOM 275 CG HIS A 81 10.436 3.553 -4.319 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.568 2.482 -4.275 1.00 0.00 N ATOM 277 CD2 HIS A 81 11.465 3.234 -3.500 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.053 1.558 -3.465 1.00 0.00 C ATOM 279 NE2 HIS A 81 11.203 1.990 -2.982 1.00 0.00 N ATOM 0 H HIS A 81 8.739 3.281 -6.465 1.00 0.00 H new ATOM 0 HA HIS A 81 10.254 5.502 -7.173 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.848 5.575 -4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.164 5.118 -4.976 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.331 3.845 -3.292 1.00 0.00 H new ATOM 0 HE1 HIS A 81 9.588 0.610 -3.237 1.00 0.00 H new ATOM 0 HE2 HIS A 81 11.800 1.482 -2.330 1.00 0.00 H new ATOM 288 N LEU A 82 12.077 2.805 -6.600 1.00 0.00 N ATOM 289 CA LEU A 82 13.402 2.226 -6.805 1.00 0.00 C ATOM 290 C LEU A 82 13.865 2.402 -8.250 1.00 0.00 C ATOM 291 O LEU A 82 15.063 2.383 -8.533 1.00 0.00 O ATOM 292 CB LEU A 82 13.396 0.742 -6.433 1.00 0.00 C ATOM 293 CG LEU A 82 12.353 -0.107 -7.166 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.020 -1.018 -8.184 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.534 -0.921 -6.175 1.00 0.00 C ATOM 0 H LEU A 82 11.391 2.162 -6.205 1.00 0.00 H new ATOM 0 HA LEU A 82 14.102 2.754 -6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.384 0.329 -6.634 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.225 0.653 -5.360 1.00 0.00 H new ATOM 0 HG LEU A 82 11.680 0.564 -7.699 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.261 -1.612 -8.693 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.559 -0.414 -8.915 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.719 -1.682 -7.675 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.798 -1.518 -6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.194 -1.581 -5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.022 -0.248 -5.487 1.00 0.00 H new ATOM 307 N LEU A 83 12.911 2.573 -9.161 1.00 0.00 N ATOM 308 CA LEU A 83 13.226 2.754 -10.573 1.00 0.00 C ATOM 309 C LEU A 83 13.105 4.219 -10.978 1.00 0.00 C ATOM 310 O LEU A 83 13.720 4.657 -11.950 1.00 0.00 O ATOM 311 CB LEU A 83 12.295 1.902 -11.436 1.00 0.00 C ATOM 312 CG LEU A 83 12.497 0.391 -11.309 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.609 -0.351 -12.297 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.958 0.029 -11.525 1.00 0.00 C ATOM 0 H LEU A 83 11.914 2.590 -8.946 1.00 0.00 H new ATOM 0 HA LEU A 83 14.256 2.436 -10.731 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.264 2.139 -11.174 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.432 2.185 -12.480 1.00 0.00 H new ATOM 0 HG LEU A 83 12.214 0.089 -10.301 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.766 -1.425 -12.192 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.564 -0.116 -12.095 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.860 -0.045 -13.313 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.083 -1.050 -11.431 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.268 0.345 -12.521 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.572 0.532 -10.778 1.00 0.00 H new ATOM 326 N ARG A 84 12.300 4.973 -10.232 1.00 0.00 N ATOM 327 CA ARG A 84 12.090 6.388 -10.518 1.00 0.00 C ATOM 328 C ARG A 84 11.238 6.575 -11.775 1.00 0.00 C ATOM 329 O ARG A 84 11.108 7.687 -12.286 1.00 0.00 O ATOM 330 CB ARG A 84 13.432 7.109 -10.681 1.00 0.00 C ATOM 331 CG ARG A 84 13.515 8.420 -9.915 1.00 0.00 C ATOM 332 CD ARG A 84 14.150 9.518 -10.754 1.00 0.00 C ATOM 333 NE ARG A 84 15.609 9.444 -10.740 1.00 0.00 N ATOM 334 CZ ARG A 84 16.406 10.456 -11.071 1.00 0.00 C ATOM 335 NH1 ARG A 84 15.892 11.623 -11.442 1.00 0.00 N ATOM 336 NH2 ARG A 84 17.724 10.303 -11.030 1.00 0.00 N ATOM 0 H ARG A 84 11.783 4.626 -9.424 1.00 0.00 H new ATOM 0 HA ARG A 84 11.556 6.823 -9.673 1.00 0.00 H new ATOM 0 HB2 ARG A 84 14.232 6.450 -10.345 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.604 7.305 -11.739 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.515 8.727 -9.609 1.00 0.00 H new ATOM 0 HG3 ARG A 84 14.097 8.274 -9.005 1.00 0.00 H new ATOM 0 HD2 ARG A 84 13.793 9.441 -11.781 1.00 0.00 H new ATOM 0 HD3 ARG A 84 13.833 10.491 -10.378 1.00 0.00 H new ATOM 0 HE ARG A 84 16.042 8.564 -10.460 1.00 0.00 H new ATOM 0 HH11 ARG A 84 14.880 11.747 -11.474 1.00 0.00 H new ATOM 0 HH12 ARG A 84 16.509 12.395 -11.695 1.00 0.00 H new ATOM 0 HH21 ARG A 84 18.125 9.410 -10.745 1.00 0.00 H new ATOM 0 HH22 ARG A 84 18.336 11.079 -11.284 1.00 0.00 H new ATOM 350 N ASP A 85 10.657 5.482 -12.266 1.00 0.00 N ATOM 351 CA ASP A 85 9.817 5.530 -13.457 1.00 0.00 C ATOM 352 C ASP A 85 8.417 5.010 -13.150 1.00 0.00 C ATOM 353 O ASP A 85 8.147 4.547 -12.041 1.00 0.00 O ATOM 354 CB ASP A 85 10.442 4.703 -14.583 1.00 0.00 C ATOM 355 CG ASP A 85 11.249 5.554 -15.546 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.596 6.698 -15.182 1.00 0.00 O ATOM 357 OD2 ASP A 85 11.534 5.075 -16.664 1.00 0.00 O ATOM 0 H ASP A 85 10.754 4.553 -11.856 1.00 0.00 H new ATOM 0 HA ASP A 85 9.742 6.569 -13.778 1.00 0.00 H new ATOM 0 HB2 ASP A 85 11.086 3.936 -14.153 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.654 4.187 -15.131 1.00 0.00 H new ATOM 362 N CYS A 86 7.535 5.079 -14.138 1.00 0.00 N ATOM 363 CA CYS A 86 6.167 4.605 -13.972 1.00 0.00 C ATOM 364 C CYS A 86 5.981 3.261 -14.664 1.00 0.00 C ATOM 365 O CYS A 86 5.921 3.186 -15.892 1.00 0.00 O ATOM 366 CB CYS A 86 5.172 5.622 -14.530 1.00 0.00 C ATOM 367 SG CYS A 86 5.358 7.303 -13.852 1.00 0.00 S ATOM 0 H CYS A 86 7.742 5.458 -15.062 1.00 0.00 H new ATOM 0 HA CYS A 86 5.978 4.481 -12.906 1.00 0.00 H new ATOM 0 HB2 CYS A 86 5.284 5.665 -15.613 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.160 5.271 -14.328 1.00 0.00 H new ATOM 0 HG CYS A 86 5.928 7.240 -12.685 1.00 0.00 H new ATOM 372 N ILE A 87 5.902 2.200 -13.870 1.00 0.00 N ATOM 373 CA ILE A 87 5.736 0.856 -14.404 1.00 0.00 C ATOM 374 C ILE A 87 4.277 0.410 -14.335 1.00 0.00 C ATOM 375 O ILE A 87 3.546 0.781 -13.417 1.00 0.00 O ATOM 376 CB ILE A 87 6.616 -0.158 -13.645 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.079 0.290 -13.655 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.485 -1.542 -14.260 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.358 1.483 -12.767 1.00 0.00 C ATOM 0 H ILE A 87 5.950 2.246 -12.852 1.00 0.00 H new ATOM 0 HA ILE A 87 6.049 0.886 -15.448 1.00 0.00 H new ATOM 0 HB ILE A 87 6.273 -0.204 -12.611 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.706 -0.543 -13.337 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.368 0.534 -14.677 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.113 -2.245 -13.712 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.446 -1.867 -14.208 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.802 -1.509 -15.302 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.415 1.742 -12.827 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.758 2.331 -13.097 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.102 1.237 -11.736 1.00 0.00 H new ATOM 391 N SER A 88 3.864 -0.387 -15.315 1.00 0.00 N ATOM 392 CA SER A 88 2.494 -0.887 -15.376 1.00 0.00 C ATOM 393 C SER A 88 2.399 -2.292 -14.790 1.00 0.00 C ATOM 394 O SER A 88 3.414 -2.938 -14.532 1.00 0.00 O ATOM 395 CB SER A 88 1.994 -0.890 -16.822 1.00 0.00 C ATOM 396 OG SER A 88 0.624 -0.533 -16.889 1.00 0.00 O ATOM 0 H SER A 88 4.460 -0.702 -16.080 1.00 0.00 H new ATOM 0 HA SER A 88 1.866 -0.223 -14.782 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.584 -0.192 -17.416 1.00 0.00 H new ATOM 0 HB3 SER A 88 2.137 -1.879 -17.257 1.00 0.00 H new ATOM 0 HG SER A 88 0.329 -0.541 -17.824 1.00 0.00 H new ATOM 402 N CYS A 89 1.171 -2.759 -14.580 1.00 0.00 N ATOM 403 CA CYS A 89 0.941 -4.087 -14.021 1.00 0.00 C ATOM 404 C CYS A 89 0.758 -5.122 -15.128 1.00 0.00 C ATOM 405 O CYS A 89 1.095 -6.294 -14.957 1.00 0.00 O ATOM 406 CB CYS A 89 -0.299 -4.078 -13.122 1.00 0.00 C ATOM 407 SG CYS A 89 -0.053 -3.275 -11.504 1.00 0.00 S ATOM 0 H CYS A 89 0.320 -2.237 -14.789 1.00 0.00 H new ATOM 0 HA CYS A 89 1.816 -4.357 -13.430 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.109 -3.570 -13.646 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.621 -5.106 -12.958 1.00 0.00 H new ATOM 412 N ALA A 90 0.218 -4.683 -16.260 1.00 0.00 N ATOM 413 CA ALA A 90 -0.016 -5.573 -17.390 1.00 0.00 C ATOM 414 C ALA A 90 1.295 -6.022 -18.028 1.00 0.00 C ATOM 415 O ALA A 90 1.425 -7.166 -18.465 1.00 0.00 O ATOM 416 CB ALA A 90 -0.897 -4.889 -18.424 1.00 0.00 C ATOM 0 H ALA A 90 -0.066 -3.716 -16.419 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.527 -6.461 -17.016 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.064 -5.564 -19.263 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.854 -4.628 -17.972 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.405 -3.984 -18.779 1.00 0.00 H new ATOM 422 N SER A 91 2.264 -5.114 -18.086 1.00 0.00 N ATOM 423 CA SER A 91 3.562 -5.415 -18.678 1.00 0.00 C ATOM 424 C SER A 91 4.361 -6.393 -17.816 1.00 0.00 C ATOM 425 O SER A 91 5.380 -6.924 -18.257 1.00 0.00 O ATOM 426 CB SER A 91 4.363 -4.127 -18.879 1.00 0.00 C ATOM 427 OG SER A 91 3.971 -3.133 -17.949 1.00 0.00 O ATOM 0 H SER A 91 2.174 -4.162 -17.730 1.00 0.00 H new ATOM 0 HA SER A 91 3.382 -5.886 -19.644 1.00 0.00 H new ATOM 0 HB2 SER A 91 5.427 -4.335 -18.767 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.216 -3.758 -19.894 1.00 0.00 H new ATOM 0 HG SER A 91 4.498 -2.320 -18.097 1.00 0.00 H new ATOM 433 N ILE A 92 3.904 -6.624 -16.589 1.00 0.00 N ATOM 434 CA ILE A 92 4.595 -7.535 -15.683 1.00 0.00 C ATOM 435 C ILE A 92 3.656 -8.608 -15.141 1.00 0.00 C ATOM 436 O ILE A 92 3.879 -9.149 -14.058 1.00 0.00 O ATOM 437 CB ILE A 92 5.218 -6.776 -14.497 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.201 -5.806 -13.896 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.470 -6.033 -14.942 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.737 -5.013 -12.726 1.00 0.00 C ATOM 0 H ILE A 92 3.063 -6.196 -16.201 1.00 0.00 H new ATOM 0 HA ILE A 92 5.384 -8.012 -16.264 1.00 0.00 H new ATOM 0 HB ILE A 92 5.502 -7.497 -13.730 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.869 -5.115 -14.671 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.324 -6.367 -13.572 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.899 -5.501 -14.093 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.198 -6.746 -15.329 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.211 -5.319 -15.724 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.960 -4.346 -12.352 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.042 -5.696 -11.933 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.596 -4.424 -13.048 1.00 0.00 H new ATOM 452 N CYS A 93 2.605 -8.917 -15.896 1.00 0.00 N ATOM 453 CA CYS A 93 1.640 -9.930 -15.480 1.00 0.00 C ATOM 454 C CYS A 93 2.325 -11.275 -15.260 1.00 0.00 C ATOM 455 O CYS A 93 2.875 -11.862 -16.192 1.00 0.00 O ATOM 456 CB CYS A 93 0.530 -10.074 -16.524 1.00 0.00 C ATOM 457 SG CYS A 93 -0.902 -8.981 -16.243 1.00 0.00 S ATOM 0 H CYS A 93 2.401 -8.482 -16.796 1.00 0.00 H new ATOM 0 HA CYS A 93 1.199 -9.607 -14.537 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.944 -9.866 -17.510 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.187 -11.109 -16.534 1.00 0.00 H new ATOM 462 N GLY A 94 2.287 -11.757 -14.022 1.00 0.00 N ATOM 463 CA GLY A 94 2.909 -13.029 -13.701 1.00 0.00 C ATOM 464 C GLY A 94 4.064 -12.879 -12.728 1.00 0.00 C ATOM 465 O GLY A 94 4.157 -13.617 -11.747 1.00 0.00 O ATOM 0 H GLY A 94 1.837 -11.290 -13.235 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.162 -13.698 -13.274 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.268 -13.496 -14.618 1.00 0.00 H new ATOM 469 N GLN A 95 4.944 -11.919 -13.000 1.00 0.00 N ATOM 470 CA GLN A 95 6.097 -11.671 -12.140 1.00 0.00 C ATOM 471 C GLN A 95 6.119 -10.219 -11.671 1.00 0.00 C ATOM 472 O GLN A 95 7.030 -9.460 -12.005 1.00 0.00 O ATOM 473 CB GLN A 95 7.393 -11.999 -12.885 1.00 0.00 C ATOM 474 CG GLN A 95 7.712 -13.485 -12.928 1.00 0.00 C ATOM 475 CD GLN A 95 8.736 -13.830 -13.990 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.550 -13.532 -15.170 1.00 0.00 O ATOM 477 NE2 GLN A 95 9.827 -14.463 -13.576 1.00 0.00 N ATOM 0 H GLN A 95 4.881 -11.301 -13.809 1.00 0.00 H new ATOM 0 HA GLN A 95 6.016 -12.316 -11.265 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.321 -11.622 -13.905 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.220 -11.472 -12.408 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.084 -13.801 -11.953 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.796 -14.044 -13.117 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.941 -14.691 -12.588 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.552 -14.722 -14.246 1.00 0.00 H new ATOM 486 N HIS A 96 5.107 -9.838 -10.900 1.00 0.00 N ATOM 487 CA HIS A 96 5.006 -8.476 -10.390 1.00 0.00 C ATOM 488 C HIS A 96 4.695 -8.468 -8.894 1.00 0.00 C ATOM 489 O HIS A 96 4.273 -9.480 -8.334 1.00 0.00 O ATOM 490 CB HIS A 96 3.920 -7.715 -11.149 1.00 0.00 C ATOM 491 CG HIS A 96 2.609 -8.435 -11.186 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.888 -8.627 -12.344 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.887 -9.014 -10.197 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.782 -9.293 -12.066 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.757 -9.539 -10.771 1.00 0.00 N ATOM 0 H HIS A 96 4.345 -10.453 -10.614 1.00 0.00 H new ATOM 0 HA HIS A 96 5.968 -7.986 -10.541 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.778 -6.739 -10.685 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.257 -7.536 -12.170 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.165 -8.305 -13.271 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.152 -9.055 -9.151 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.026 -9.587 -12.779 1.00 0.00 H new ATOM 504 N PRO A 97 4.900 -7.317 -8.228 1.00 0.00 N ATOM 505 CA PRO A 97 4.638 -7.175 -6.790 1.00 0.00 C ATOM 506 C PRO A 97 3.186 -7.476 -6.430 1.00 0.00 C ATOM 507 O PRO A 97 2.389 -7.854 -7.289 1.00 0.00 O ATOM 508 CB PRO A 97 4.964 -5.704 -6.505 1.00 0.00 C ATOM 509 CG PRO A 97 5.853 -5.284 -7.625 1.00 0.00 C ATOM 510 CD PRO A 97 5.401 -6.067 -8.822 1.00 0.00 C ATOM 0 HA PRO A 97 5.229 -7.877 -6.202 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.059 -5.098 -6.471 1.00 0.00 H new ATOM 0 HB3 PRO A 97 5.461 -5.589 -5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 97 5.774 -4.212 -7.806 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.898 -5.492 -7.394 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.623 -5.543 -9.377 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.220 -6.250 -9.518 1.00 0.00 H new ATOM 518 N LYS A 98 2.851 -7.307 -5.155 1.00 0.00 N ATOM 519 CA LYS A 98 1.496 -7.562 -4.678 1.00 0.00 C ATOM 520 C LYS A 98 0.517 -6.530 -5.231 1.00 0.00 C ATOM 521 O LYS A 98 -0.656 -6.832 -5.455 1.00 0.00 O ATOM 522 CB LYS A 98 1.459 -7.544 -3.149 1.00 0.00 C ATOM 523 CG LYS A 98 2.068 -6.290 -2.541 1.00 0.00 C ATOM 524 CD LYS A 98 1.228 -5.764 -1.388 1.00 0.00 C ATOM 525 CE LYS A 98 -0.132 -5.277 -1.863 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.491 -3.960 -1.270 1.00 0.00 N ATOM 0 H LYS A 98 3.500 -6.994 -4.433 1.00 0.00 H new ATOM 0 HA LYS A 98 1.195 -8.548 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 98 0.424 -7.633 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 98 1.991 -8.417 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 98 3.076 -6.508 -2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 98 2.158 -5.520 -3.307 1.00 0.00 H new ATOM 0 HD2 LYS A 98 1.094 -6.551 -0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.756 -4.947 -0.895 1.00 0.00 H new ATOM 0 HE2 LYS A 98 -0.129 -5.196 -2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.892 -6.012 -1.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -1.425 -3.665 -1.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -0.520 -4.042 -0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 0.220 -3.252 -1.542 1.00 0.00 H new ATOM 540 N GLN A 99 1.004 -5.314 -5.447 1.00 0.00 N ATOM 541 CA GLN A 99 0.170 -4.238 -5.973 1.00 0.00 C ATOM 542 C GLN A 99 -0.417 -4.613 -7.332 1.00 0.00 C ATOM 543 O GLN A 99 -1.465 -4.102 -7.728 1.00 0.00 O ATOM 544 CB GLN A 99 0.982 -2.946 -6.091 1.00 0.00 C ATOM 545 CG GLN A 99 2.197 -3.070 -6.996 1.00 0.00 C ATOM 546 CD GLN A 99 3.413 -2.356 -6.440 1.00 0.00 C ATOM 547 OE1 GLN A 99 4.008 -1.510 -7.106 1.00 0.00 O ATOM 548 NE2 GLN A 99 3.788 -2.695 -5.212 1.00 0.00 N ATOM 0 H GLN A 99 1.972 -5.047 -5.266 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.654 -4.079 -5.277 1.00 0.00 H new ATOM 0 HB2 GLN A 99 0.336 -2.154 -6.471 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.310 -2.641 -5.097 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.433 -4.125 -7.139 1.00 0.00 H new ATOM 0 HG3 GLN A 99 1.958 -2.661 -7.978 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.265 -3.402 -4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 99 4.599 -2.248 -4.785 1.00 0.00 H new ATOM 557 N CYS A 100 0.265 -5.507 -8.042 1.00 0.00 N ATOM 558 CA CYS A 100 -0.192 -5.948 -9.356 1.00 0.00 C ATOM 559 C CYS A 100 -0.764 -7.366 -9.300 1.00 0.00 C ATOM 560 O CYS A 100 -1.183 -7.912 -10.319 1.00 0.00 O ATOM 561 CB CYS A 100 0.961 -5.899 -10.359 1.00 0.00 C ATOM 562 SG CYS A 100 1.566 -4.220 -10.730 1.00 0.00 S ATOM 0 H CYS A 100 1.135 -5.940 -7.730 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.984 -5.271 -9.677 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.789 -6.493 -9.972 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.639 -6.369 -11.288 1.00 0.00 H new ATOM 567 N ALA A 101 -0.774 -7.961 -8.106 1.00 0.00 N ATOM 568 CA ALA A 101 -1.288 -9.316 -7.926 1.00 0.00 C ATOM 569 C ALA A 101 -2.695 -9.462 -8.499 1.00 0.00 C ATOM 570 O ALA A 101 -2.908 -10.176 -9.479 1.00 0.00 O ATOM 571 CB ALA A 101 -1.279 -9.690 -6.452 1.00 0.00 C ATOM 0 H ALA A 101 -0.432 -7.524 -7.250 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.634 -9.996 -8.472 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.664 -10.702 -6.331 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.259 -9.642 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.907 -8.994 -5.896 1.00 0.00 H new ATOM 577 N TYR A 102 -3.654 -8.783 -7.876 1.00 0.00 N ATOM 578 CA TYR A 102 -5.048 -8.834 -8.313 1.00 0.00 C ATOM 579 C TYR A 102 -5.179 -8.611 -9.819 1.00 0.00 C ATOM 580 O TYR A 102 -6.159 -9.031 -10.435 1.00 0.00 O ATOM 581 CB TYR A 102 -5.868 -7.782 -7.564 1.00 0.00 C ATOM 582 CG TYR A 102 -5.281 -6.390 -7.639 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.476 -5.592 -8.759 1.00 0.00 C ATOM 584 CD2 TYR A 102 -4.527 -5.877 -6.591 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.939 -4.322 -8.832 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.986 -4.607 -6.656 1.00 0.00 C ATOM 587 CZ TYR A 102 -4.195 -3.834 -7.779 1.00 0.00 C ATOM 588 OH TYR A 102 -3.657 -2.568 -7.848 1.00 0.00 O ATOM 0 H TYR A 102 -3.491 -8.188 -7.063 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.429 -9.830 -8.087 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.879 -7.763 -7.972 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.952 -8.076 -6.518 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -6.057 -5.971 -9.586 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -4.361 -6.481 -5.711 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -5.101 -3.714 -9.710 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -3.403 -4.222 -5.832 1.00 0.00 H new ATOM 0 HH TYR A 102 -2.679 -2.627 -7.831 1.00 0.00 H new ATOM 598 N PHE A 103 -4.194 -7.938 -10.406 1.00 0.00 N ATOM 599 CA PHE A 103 -4.210 -7.646 -11.835 1.00 0.00 C ATOM 600 C PHE A 103 -4.293 -8.920 -12.677 1.00 0.00 C ATOM 601 O PHE A 103 -5.247 -9.110 -13.432 1.00 0.00 O ATOM 602 CB PHE A 103 -2.970 -6.843 -12.225 1.00 0.00 C ATOM 603 CG PHE A 103 -3.202 -5.912 -13.380 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.932 -4.747 -13.210 1.00 0.00 C ATOM 605 CD2 PHE A 103 -2.693 -6.201 -14.637 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.151 -3.887 -14.270 1.00 0.00 C ATOM 607 CE2 PHE A 103 -2.908 -5.345 -15.700 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.638 -4.187 -15.516 1.00 0.00 C ATOM 0 H PHE A 103 -3.374 -7.584 -9.913 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.104 -7.056 -12.037 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.635 -6.265 -11.364 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.165 -7.532 -12.479 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.335 -4.508 -12.237 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.122 -7.105 -14.787 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.722 -2.982 -14.124 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -2.506 -5.581 -16.674 1.00 0.00 H new ATOM 0 HZ PHE A 103 -3.807 -3.517 -16.346 1.00 0.00 H new ATOM 618 N CYS A 104 -3.284 -9.785 -12.565 1.00 0.00 N ATOM 619 CA CYS A 104 -3.259 -11.022 -13.345 1.00 0.00 C ATOM 620 C CYS A 104 -3.178 -12.263 -12.456 1.00 0.00 C ATOM 621 O CYS A 104 -3.815 -13.277 -12.741 1.00 0.00 O ATOM 622 CB CYS A 104 -2.076 -11.010 -14.315 1.00 0.00 C ATOM 623 SG CYS A 104 -2.444 -10.266 -15.937 1.00 0.00 S ATOM 0 H CYS A 104 -2.482 -9.654 -11.949 1.00 0.00 H new ATOM 0 HA CYS A 104 -4.195 -11.070 -13.901 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -1.251 -10.464 -13.857 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.735 -12.034 -14.467 1.00 0.00 H new ATOM 628 N GLU A 105 -2.387 -12.189 -11.391 1.00 0.00 N ATOM 629 CA GLU A 105 -2.229 -13.326 -10.485 1.00 0.00 C ATOM 630 C GLU A 105 -2.978 -13.106 -9.175 1.00 0.00 C ATOM 631 O GLU A 105 -2.558 -12.320 -8.326 1.00 0.00 O ATOM 632 CB GLU A 105 -0.750 -13.592 -10.202 1.00 0.00 C ATOM 633 CG GLU A 105 0.080 -12.330 -10.106 1.00 0.00 C ATOM 634 CD GLU A 105 1.421 -12.558 -9.435 1.00 0.00 C ATOM 635 OE1 GLU A 105 2.286 -13.218 -10.048 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.606 -12.074 -8.299 1.00 0.00 O ATOM 0 H GLU A 105 -1.848 -11.362 -11.133 1.00 0.00 H new ATOM 0 HA GLU A 105 -2.658 -14.197 -10.980 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -0.661 -14.149 -9.269 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -0.345 -14.225 -10.991 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.243 -11.931 -11.107 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -0.476 -11.576 -9.549 1.00 0.00 H new ATOM 643 N ASN A 106 -4.089 -13.817 -9.022 1.00 0.00 N ATOM 644 CA ASN A 106 -4.914 -13.723 -7.824 1.00 0.00 C ATOM 645 C ASN A 106 -6.107 -14.662 -7.942 1.00 0.00 C ATOM 646 O ASN A 106 -6.477 -15.348 -6.989 1.00 0.00 O ATOM 647 CB ASN A 106 -5.391 -12.284 -7.616 1.00 0.00 C ATOM 648 CG ASN A 106 -5.193 -11.809 -6.189 1.00 0.00 C ATOM 649 OD1 ASN A 106 -6.030 -12.050 -5.319 1.00 0.00 O ATOM 650 ND2 ASN A 106 -4.079 -11.130 -5.941 1.00 0.00 N ATOM 0 H ASN A 106 -4.442 -14.471 -9.721 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.316 -14.016 -6.961 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.851 -11.624 -8.294 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -6.447 -12.213 -7.876 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -3.890 -10.786 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -3.412 -10.953 -6.692 1.00 0.00 H new