USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 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+ -142:sc= 0.00266 (180deg=0) USER MOD Set 1.2: A 88 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 79 TYR OH : rot 79:sc= 0.358 USER MOD Single : A 81 HIS : no HD1:sc= -0.839 K(o=-0.84,f=-1.6) USER MOD Single : A 86 CYS SG : rot 44:sc= -0.0737 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 HE2:sc= -7.88! C(o=-7.9!,f=-10!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.22) USER MOD Single : A 102 TYR OH : rot -107:sc= 1.4 USER MOD Single : A 106 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.264 0.939 -13.619 1.00 0.00 N ATOM 196 CA LYS A 77 0.065 1.540 -13.590 1.00 0.00 C ATOM 197 C LYS A 77 0.431 1.985 -12.178 1.00 0.00 C ATOM 198 O LYS A 77 -0.282 2.775 -11.559 1.00 0.00 O ATOM 199 CB LYS A 77 0.130 2.730 -14.550 1.00 0.00 C ATOM 200 CG LYS A 77 0.736 2.387 -15.901 1.00 0.00 C ATOM 201 CD LYS A 77 0.053 3.142 -17.028 1.00 0.00 C ATOM 202 CE LYS A 77 0.417 2.565 -18.387 1.00 0.00 C ATOM 203 NZ LYS A 77 1.859 2.755 -18.708 1.00 0.00 N ATOM 0 HA LYS A 77 0.785 0.787 -13.909 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.876 3.120 -14.701 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.715 3.526 -14.090 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.800 2.626 -15.895 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.651 1.315 -16.077 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.028 3.101 -16.892 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.340 4.193 -16.989 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.179 1.501 -18.404 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.191 3.040 -19.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 1.964 2.973 -19.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 2.240 3.541 -18.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 2.382 1.884 -18.486 1.00 0.00 H new ATOM 217 N PHE A 78 1.550 1.472 -11.675 1.00 0.00 N ATOM 218 CA PHE A 78 2.016 1.816 -10.337 1.00 0.00 C ATOM 219 C PHE A 78 3.320 2.605 -10.402 1.00 0.00 C ATOM 220 O PHE A 78 3.867 2.830 -11.481 1.00 0.00 O ATOM 221 CB PHE A 78 2.216 0.547 -9.504 1.00 0.00 C ATOM 222 CG PHE A 78 3.306 -0.344 -10.025 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.041 -1.280 -11.011 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.596 -0.245 -9.530 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.042 -2.101 -11.494 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.601 -1.063 -10.009 1.00 0.00 C ATOM 227 CZ PHE A 78 5.324 -1.993 -10.992 1.00 0.00 C ATOM 0 H PHE A 78 2.151 0.816 -12.175 1.00 0.00 H new ATOM 0 HA PHE A 78 1.258 2.439 -9.863 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.447 0.829 -8.477 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.281 -0.013 -9.478 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.040 -1.369 -11.407 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.819 0.480 -8.761 1.00 0.00 H new ATOM 0 HE1 PHE A 78 3.822 -2.826 -12.263 1.00 0.00 H new ATOM 0 HE2 PHE A 78 6.603 -0.975 -9.615 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.108 -2.634 -11.367 1.00 0.00 H new ATOM 237 N TYR A 79 3.814 3.020 -9.240 1.00 0.00 N ATOM 238 CA TYR A 79 5.055 3.783 -9.166 1.00 0.00 C ATOM 239 C TYR A 79 6.116 3.022 -8.379 1.00 0.00 C ATOM 240 O TYR A 79 5.889 2.623 -7.236 1.00 0.00 O ATOM 241 CB TYR A 79 4.805 5.146 -8.519 1.00 0.00 C ATOM 242 CG TYR A 79 5.860 6.177 -8.852 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.193 5.969 -8.517 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.525 7.356 -9.504 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.160 6.908 -8.820 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.486 8.300 -9.812 1.00 0.00 C ATOM 247 CZ TYR A 79 7.802 8.071 -9.468 1.00 0.00 C ATOM 248 OH TYR A 79 8.762 9.009 -9.772 1.00 0.00 O ATOM 0 H TYR A 79 3.374 2.841 -8.337 1.00 0.00 H new ATOM 0 HA TYR A 79 5.419 3.933 -10.182 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.832 5.518 -8.839 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.759 5.022 -7.437 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.477 5.058 -8.011 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.496 7.539 -9.775 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.191 6.732 -8.551 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.208 9.212 -10.319 1.00 0.00 H new ATOM 0 HH TYR A 79 9.255 8.726 -10.570 1.00 0.00 H new ATOM 258 N ASP A 80 7.279 2.831 -8.993 1.00 0.00 N ATOM 259 CA ASP A 80 8.379 2.124 -8.345 1.00 0.00 C ATOM 260 C ASP A 80 9.533 3.080 -8.051 1.00 0.00 C ATOM 261 O ASP A 80 10.186 3.582 -8.965 1.00 0.00 O ATOM 262 CB ASP A 80 8.857 0.966 -9.224 1.00 0.00 C ATOM 263 CG ASP A 80 9.747 -0.005 -8.473 1.00 0.00 C ATOM 264 OD1 ASP A 80 10.142 0.312 -7.330 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.050 -1.082 -9.026 1.00 0.00 O ATOM 0 H ASP A 80 7.485 3.155 -9.938 1.00 0.00 H new ATOM 0 HA ASP A 80 8.019 1.719 -7.399 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.992 0.431 -9.617 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.401 1.365 -10.080 1.00 0.00 H new ATOM 270 N HIS A 81 9.764 3.337 -6.765 1.00 0.00 N ATOM 271 CA HIS A 81 10.826 4.246 -6.338 1.00 0.00 C ATOM 272 C HIS A 81 12.180 3.863 -6.934 1.00 0.00 C ATOM 273 O HIS A 81 12.887 4.711 -7.477 1.00 0.00 O ATOM 274 CB HIS A 81 10.914 4.277 -4.808 1.00 0.00 C ATOM 275 CG HIS A 81 11.395 2.994 -4.203 1.00 0.00 C ATOM 276 ND1 HIS A 81 10.658 1.828 -4.220 1.00 0.00 N ATOM 277 CD2 HIS A 81 12.548 2.697 -3.556 1.00 0.00 C ATOM 278 CE1 HIS A 81 11.335 0.872 -3.610 1.00 0.00 C ATOM 279 NE2 HIS A 81 12.485 1.373 -3.198 1.00 0.00 N ATOM 0 H HIS A 81 9.229 2.928 -5.999 1.00 0.00 H new ATOM 0 HA HIS A 81 10.573 5.240 -6.707 1.00 0.00 H new ATOM 0 HB2 HIS A 81 11.584 5.083 -4.508 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.930 4.513 -4.402 1.00 0.00 H new ATOM 0 HD2 HIS A 81 13.365 3.376 -3.359 1.00 0.00 H new ATOM 0 HE1 HIS A 81 11.004 -0.147 -3.472 1.00 0.00 H new ATOM 0 HE2 HIS A 81 13.209 0.860 -2.695 1.00 0.00 H new ATOM 288 N LEU A 82 12.541 2.589 -6.824 1.00 0.00 N ATOM 289 CA LEU A 82 13.817 2.111 -7.351 1.00 0.00 C ATOM 290 C LEU A 82 13.953 2.419 -8.841 1.00 0.00 C ATOM 291 O LEU A 82 15.062 2.474 -9.372 1.00 0.00 O ATOM 292 CB LEU A 82 13.965 0.608 -7.110 1.00 0.00 C ATOM 293 CG LEU A 82 12.973 -0.272 -7.873 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.657 -0.957 -9.046 1.00 0.00 C ATOM 295 CD2 LEU A 82 12.348 -1.301 -6.942 1.00 0.00 C ATOM 0 H LEU A 82 11.972 1.870 -6.377 1.00 0.00 H new ATOM 0 HA LEU A 82 14.612 2.636 -6.822 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.977 0.310 -7.384 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.853 0.414 -6.043 1.00 0.00 H new ATOM 0 HG LEU A 82 12.179 0.364 -8.265 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.935 -1.578 -9.576 1.00 0.00 H new ATOM 0 HD12 LEU A 82 14.055 -0.204 -9.726 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.472 -1.581 -8.678 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.645 -1.918 -7.501 1.00 0.00 H new ATOM 0 HD22 LEU A 82 13.130 -1.933 -6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.821 -0.790 -6.136 1.00 0.00 H new ATOM 307 N LEU A 83 12.821 2.624 -9.509 1.00 0.00 N ATOM 308 CA LEU A 83 12.823 2.930 -10.936 1.00 0.00 C ATOM 309 C LEU A 83 12.577 4.417 -11.175 1.00 0.00 C ATOM 310 O LEU A 83 12.979 4.965 -12.201 1.00 0.00 O ATOM 311 CB LEU A 83 11.757 2.104 -11.658 1.00 0.00 C ATOM 312 CG LEU A 83 12.068 0.610 -11.789 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.059 -0.068 -12.703 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.484 0.400 -12.308 1.00 0.00 C ATOM 0 H LEU A 83 11.894 2.584 -9.086 1.00 0.00 H new ATOM 0 HA LEU A 83 13.804 2.673 -11.335 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.812 2.217 -11.127 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.614 2.518 -12.656 1.00 0.00 H new ATOM 0 HG LEU A 83 11.995 0.158 -10.800 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.296 -1.129 -12.784 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.057 0.049 -12.290 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.099 0.389 -13.692 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.685 -0.668 -12.394 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.586 0.868 -13.287 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.196 0.849 -11.615 1.00 0.00 H new ATOM 326 N ARG A 84 11.910 5.062 -10.222 1.00 0.00 N ATOM 327 CA ARG A 84 11.606 6.487 -10.324 1.00 0.00 C ATOM 328 C ARG A 84 10.633 6.763 -11.468 1.00 0.00 C ATOM 329 O ARG A 84 10.513 7.898 -11.930 1.00 0.00 O ATOM 330 CB ARG A 84 12.890 7.294 -10.526 1.00 0.00 C ATOM 331 CG ARG A 84 13.943 7.035 -9.460 1.00 0.00 C ATOM 332 CD ARG A 84 15.052 6.132 -9.977 1.00 0.00 C ATOM 333 NE ARG A 84 16.322 6.383 -9.299 1.00 0.00 N ATOM 334 CZ ARG A 84 17.011 7.517 -9.414 1.00 0.00 C ATOM 335 NH1 ARG A 84 16.557 8.502 -10.177 1.00 0.00 N ATOM 336 NH2 ARG A 84 18.157 7.664 -8.763 1.00 0.00 N ATOM 0 H ARG A 84 11.569 4.620 -9.368 1.00 0.00 H new ATOM 0 HA ARG A 84 11.134 6.795 -9.391 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.309 7.057 -11.504 1.00 0.00 H new ATOM 0 HB3 ARG A 84 12.645 8.356 -10.533 1.00 0.00 H new ATOM 0 HG2 ARG A 84 14.369 7.983 -9.130 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.475 6.576 -8.589 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.766 5.090 -9.837 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.176 6.287 -11.049 1.00 0.00 H new ATOM 0 HE ARG A 84 16.703 5.648 -8.704 1.00 0.00 H new ATOM 0 HH11 ARG A 84 15.676 8.393 -10.679 1.00 0.00 H new ATOM 0 HH12 ARG A 84 17.089 9.368 -10.261 1.00 0.00 H new ATOM 0 HH21 ARG A 84 18.510 6.909 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 84 18.685 8.532 -8.850 1.00 0.00 H new ATOM 350 N ASP A 85 9.937 5.722 -11.918 1.00 0.00 N ATOM 351 CA ASP A 85 8.973 5.861 -13.005 1.00 0.00 C ATOM 352 C ASP A 85 7.670 5.145 -12.667 1.00 0.00 C ATOM 353 O ASP A 85 7.547 4.525 -11.611 1.00 0.00 O ATOM 354 CB ASP A 85 9.552 5.296 -14.303 1.00 0.00 C ATOM 355 CG ASP A 85 10.519 6.255 -14.971 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.660 6.387 -14.479 1.00 0.00 O ATOM 357 OD2 ASP A 85 10.135 6.874 -15.986 1.00 0.00 O ATOM 0 H ASP A 85 10.022 4.775 -11.548 1.00 0.00 H new ATOM 0 HA ASP A 85 8.763 6.922 -13.139 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.064 4.357 -14.091 1.00 0.00 H new ATOM 0 HB3 ASP A 85 8.738 5.067 -14.991 1.00 0.00 H new ATOM 362 N CYS A 86 6.703 5.228 -13.575 1.00 0.00 N ATOM 363 CA CYS A 86 5.415 4.579 -13.376 1.00 0.00 C ATOM 364 C CYS A 86 5.328 3.311 -14.217 1.00 0.00 C ATOM 365 O CYS A 86 5.038 3.362 -15.412 1.00 0.00 O ATOM 366 CB CYS A 86 4.271 5.531 -13.728 1.00 0.00 C ATOM 367 SG CYS A 86 4.427 6.315 -15.366 1.00 0.00 S ATOM 0 H CYS A 86 6.788 5.738 -14.454 1.00 0.00 H new ATOM 0 HA CYS A 86 5.324 4.308 -12.324 1.00 0.00 H new ATOM 0 HB2 CYS A 86 3.331 4.981 -13.689 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.216 6.311 -12.968 1.00 0.00 H new ATOM 0 HG CYS A 86 4.801 5.427 -16.238 1.00 0.00 H new ATOM 372 N ILE A 87 5.595 2.177 -13.582 1.00 0.00 N ATOM 373 CA ILE A 87 5.567 0.888 -14.261 1.00 0.00 C ATOM 374 C ILE A 87 4.150 0.326 -14.329 1.00 0.00 C ATOM 375 O ILE A 87 3.341 0.538 -13.425 1.00 0.00 O ATOM 376 CB ILE A 87 6.488 -0.127 -13.553 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.908 0.430 -13.444 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.496 -1.453 -14.295 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.111 1.352 -12.263 1.00 0.00 C ATOM 0 H ILE A 87 5.835 2.124 -12.592 1.00 0.00 H new ATOM 0 HA ILE A 87 5.927 1.051 -15.277 1.00 0.00 H new ATOM 0 HB ILE A 87 6.102 -0.299 -12.548 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.610 -0.401 -13.370 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.148 0.969 -14.360 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.152 -2.155 -13.779 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.485 -1.858 -14.327 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.858 -1.299 -15.312 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.141 1.707 -12.252 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.435 2.203 -12.345 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.903 0.811 -11.340 1.00 0.00 H new ATOM 391 N SER A 88 3.857 -0.390 -15.410 1.00 0.00 N ATOM 392 CA SER A 88 2.539 -0.984 -15.604 1.00 0.00 C ATOM 393 C SER A 88 2.447 -2.347 -14.923 1.00 0.00 C ATOM 394 O SER A 88 3.458 -2.908 -14.500 1.00 0.00 O ATOM 395 CB SER A 88 2.234 -1.126 -17.098 1.00 0.00 C ATOM 396 OG SER A 88 3.086 -0.300 -17.873 1.00 0.00 O ATOM 0 H SER A 88 4.516 -0.573 -16.167 1.00 0.00 H new ATOM 0 HA SER A 88 1.802 -0.322 -15.150 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.357 -2.166 -17.400 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.194 -0.860 -17.287 1.00 0.00 H new ATOM 0 HG SER A 88 2.873 -0.410 -18.823 1.00 0.00 H new ATOM 402 N CYS A 89 1.230 -2.872 -14.822 1.00 0.00 N ATOM 403 CA CYS A 89 1.006 -4.169 -14.193 1.00 0.00 C ATOM 404 C CYS A 89 0.791 -5.255 -15.244 1.00 0.00 C ATOM 405 O CYS A 89 1.348 -6.348 -15.144 1.00 0.00 O ATOM 406 CB CYS A 89 -0.204 -4.105 -13.259 1.00 0.00 C ATOM 407 SG CYS A 89 0.098 -3.201 -11.706 1.00 0.00 S ATOM 0 H CYS A 89 0.384 -2.419 -15.168 1.00 0.00 H new ATOM 0 HA CYS A 89 1.894 -4.419 -13.612 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.032 -3.631 -13.787 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.518 -5.121 -13.020 1.00 0.00 H new ATOM 412 N ALA A 90 -0.026 -4.948 -16.247 1.00 0.00 N ATOM 413 CA ALA A 90 -0.320 -5.898 -17.314 1.00 0.00 C ATOM 414 C ALA A 90 0.955 -6.351 -18.018 1.00 0.00 C ATOM 415 O ALA A 90 1.067 -7.500 -18.444 1.00 0.00 O ATOM 416 CB ALA A 90 -1.286 -5.283 -18.317 1.00 0.00 C ATOM 0 H ALA A 90 -0.496 -4.048 -16.343 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.786 -6.775 -16.864 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.497 -6.003 -19.108 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.214 -5.017 -17.812 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.840 -4.388 -18.751 1.00 0.00 H new ATOM 422 N SER A 91 1.913 -5.439 -18.139 1.00 0.00 N ATOM 423 CA SER A 91 3.179 -5.743 -18.795 1.00 0.00 C ATOM 424 C SER A 91 4.036 -6.682 -17.949 1.00 0.00 C ATOM 425 O SER A 91 4.977 -7.294 -18.452 1.00 0.00 O ATOM 426 CB SER A 91 3.950 -4.451 -19.077 1.00 0.00 C ATOM 427 OG SER A 91 4.432 -3.872 -17.877 1.00 0.00 O ATOM 0 H SER A 91 1.837 -4.483 -17.791 1.00 0.00 H new ATOM 0 HA SER A 91 2.953 -6.245 -19.736 1.00 0.00 H new ATOM 0 HB2 SER A 91 4.786 -4.661 -19.744 1.00 0.00 H new ATOM 0 HB3 SER A 91 3.302 -3.742 -19.592 1.00 0.00 H new ATOM 0 HG SER A 91 4.922 -3.049 -18.085 1.00 0.00 H new ATOM 433 N ILE A 92 3.711 -6.792 -16.663 1.00 0.00 N ATOM 434 CA ILE A 92 4.465 -7.657 -15.761 1.00 0.00 C ATOM 435 C ILE A 92 3.577 -8.728 -15.133 1.00 0.00 C ATOM 436 O ILE A 92 3.885 -9.247 -14.060 1.00 0.00 O ATOM 437 CB ILE A 92 5.142 -6.850 -14.635 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.192 -5.779 -14.096 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.431 -6.216 -15.137 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.731 -5.050 -12.885 1.00 0.00 C ATOM 0 H ILE A 92 2.935 -6.296 -16.225 1.00 0.00 H new ATOM 0 HA ILE A 92 5.231 -8.138 -16.369 1.00 0.00 H new ATOM 0 HB ILE A 92 5.387 -7.532 -13.821 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.988 -5.055 -14.885 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.241 -6.245 -13.837 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.896 -5.650 -14.330 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.113 -6.997 -15.473 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.208 -5.547 -15.968 1.00 0.00 H new ATOM 0 HD11 ILE A 92 4.006 -4.305 -12.556 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.909 -5.763 -12.080 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.667 -4.555 -13.145 1.00 0.00 H new ATOM 452 N CYS A 93 2.479 -9.065 -15.805 1.00 0.00 N ATOM 453 CA CYS A 93 1.567 -10.085 -15.297 1.00 0.00 C ATOM 454 C CYS A 93 2.272 -11.430 -15.172 1.00 0.00 C ATOM 455 O CYS A 93 2.719 -12.005 -16.164 1.00 0.00 O ATOM 456 CB CYS A 93 0.338 -10.213 -16.199 1.00 0.00 C ATOM 457 SG CYS A 93 -1.055 -9.149 -15.701 1.00 0.00 S ATOM 0 H CYS A 93 2.201 -8.651 -16.695 1.00 0.00 H new ATOM 0 HA CYS A 93 1.238 -9.775 -14.305 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.623 -9.967 -17.222 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.007 -11.252 -16.201 1.00 0.00 H new ATOM 462 N GLY A 94 2.372 -11.921 -13.941 1.00 0.00 N ATOM 463 CA GLY A 94 3.029 -13.190 -13.698 1.00 0.00 C ATOM 464 C GLY A 94 4.326 -13.030 -12.927 1.00 0.00 C ATOM 465 O GLY A 94 4.742 -13.935 -12.204 1.00 0.00 O ATOM 0 H GLY A 94 2.009 -11.461 -13.106 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.357 -13.844 -13.142 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.233 -13.679 -14.651 1.00 0.00 H new ATOM 469 N GLN A 95 4.964 -11.873 -13.082 1.00 0.00 N ATOM 470 CA GLN A 95 6.220 -11.592 -12.395 1.00 0.00 C ATOM 471 C GLN A 95 6.230 -10.166 -11.851 1.00 0.00 C ATOM 472 O GLN A 95 7.200 -9.429 -12.026 1.00 0.00 O ATOM 473 CB GLN A 95 7.403 -11.798 -13.344 1.00 0.00 C ATOM 474 CG GLN A 95 7.490 -13.204 -13.915 1.00 0.00 C ATOM 475 CD GLN A 95 8.135 -13.237 -15.287 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.311 -12.910 -15.439 1.00 0.00 O ATOM 477 NE2 GLN A 95 7.365 -13.632 -16.294 1.00 0.00 N ATOM 0 H GLN A 95 4.631 -11.115 -13.678 1.00 0.00 H new ATOM 0 HA GLN A 95 6.313 -12.284 -11.558 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.327 -11.086 -14.166 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.328 -11.573 -12.812 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.062 -13.834 -13.234 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.488 -13.629 -13.978 1.00 0.00 H new ATOM 0 HE21 GLN A 95 6.394 -13.894 -16.121 1.00 0.00 H new ATOM 0 HE22 GLN A 95 7.744 -13.673 -17.240 1.00 0.00 H new ATOM 486 N HIS A 96 5.139 -9.783 -11.194 1.00 0.00 N ATOM 487 CA HIS A 96 5.016 -8.446 -10.625 1.00 0.00 C ATOM 488 C HIS A 96 4.792 -8.513 -9.117 1.00 0.00 C ATOM 489 O HIS A 96 4.368 -9.543 -8.591 1.00 0.00 O ATOM 490 CB HIS A 96 3.857 -7.700 -11.289 1.00 0.00 C ATOM 491 CG HIS A 96 2.558 -8.441 -11.223 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.754 -8.644 -12.322 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.928 -9.033 -10.181 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.684 -9.329 -11.960 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.765 -9.578 -10.667 1.00 0.00 N ATOM 0 H HIS A 96 4.327 -10.381 -11.043 1.00 0.00 H new ATOM 0 HA HIS A 96 5.946 -7.909 -10.811 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.737 -6.729 -10.809 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.107 -7.511 -12.333 1.00 0.00 H new ATOM 0 HD1 HIS A 96 1.953 -8.317 -13.267 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.275 -9.070 -9.159 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.121 -9.634 -12.612 1.00 0.00 H new ATOM 504 N PRO A 97 5.069 -7.412 -8.396 1.00 0.00 N ATOM 505 CA PRO A 97 4.888 -7.358 -6.942 1.00 0.00 C ATOM 506 C PRO A 97 3.426 -7.534 -6.541 1.00 0.00 C ATOM 507 O PRO A 97 2.537 -7.549 -7.391 1.00 0.00 O ATOM 508 CB PRO A 97 5.384 -5.958 -6.562 1.00 0.00 C ATOM 509 CG PRO A 97 5.312 -5.166 -7.823 1.00 0.00 C ATOM 510 CD PRO A 97 5.575 -6.138 -8.937 1.00 0.00 C ATOM 0 HA PRO A 97 5.426 -8.159 -6.435 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.762 -5.517 -5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.402 -5.992 -6.175 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.333 -4.699 -7.935 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.050 -4.364 -7.823 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.055 -5.853 -9.851 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.636 -6.196 -9.179 1.00 0.00 H new ATOM 518 N LYS A 98 3.187 -7.672 -5.241 1.00 0.00 N ATOM 519 CA LYS A 98 1.833 -7.851 -4.726 1.00 0.00 C ATOM 520 C LYS A 98 0.924 -6.697 -5.141 1.00 0.00 C ATOM 521 O LYS A 98 -0.294 -6.851 -5.216 1.00 0.00 O ATOM 522 CB LYS A 98 1.860 -7.968 -3.201 1.00 0.00 C ATOM 523 CG LYS A 98 0.806 -8.911 -2.644 1.00 0.00 C ATOM 524 CD LYS A 98 0.369 -8.496 -1.248 1.00 0.00 C ATOM 525 CE LYS A 98 -0.458 -7.222 -1.278 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.241 -6.390 -0.062 1.00 0.00 N ATOM 0 H LYS A 98 3.913 -7.663 -4.524 1.00 0.00 H new ATOM 0 HA LYS A 98 1.432 -8.770 -5.153 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.846 -8.313 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 98 1.716 -6.979 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.058 -8.925 -3.308 1.00 0.00 H new ATOM 0 HG3 LYS A 98 1.203 -9.926 -2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.213 -9.298 -0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.247 -8.346 -0.620 1.00 0.00 H new ATOM 0 HE2 LYS A 98 -0.200 -6.643 -2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -1.515 -7.477 -1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -0.823 -5.530 -0.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -0.511 -6.933 0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 0.763 -6.125 0.003 1.00 0.00 H new ATOM 540 N GLN A 99 1.523 -5.538 -5.406 1.00 0.00 N ATOM 541 CA GLN A 99 0.761 -4.360 -5.808 1.00 0.00 C ATOM 542 C GLN A 99 -0.001 -4.609 -7.106 1.00 0.00 C ATOM 543 O GLN A 99 -1.113 -4.112 -7.289 1.00 0.00 O ATOM 544 CB GLN A 99 1.691 -3.157 -5.975 1.00 0.00 C ATOM 545 CG GLN A 99 0.979 -1.821 -5.852 1.00 0.00 C ATOM 546 CD GLN A 99 0.381 -1.603 -4.475 1.00 0.00 C ATOM 547 OE1 GLN A 99 -0.788 -1.242 -4.344 1.00 0.00 O ATOM 548 NE2 GLN A 99 1.183 -1.822 -3.439 1.00 0.00 N ATOM 0 H GLN A 99 2.531 -5.390 -5.350 1.00 0.00 H new ATOM 0 HA GLN A 99 0.036 -4.149 -5.022 1.00 0.00 H new ATOM 0 HB2 GLN A 99 2.480 -3.210 -5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.175 -3.214 -6.950 1.00 0.00 H new ATOM 0 HG2 GLN A 99 1.682 -1.017 -6.070 1.00 0.00 H new ATOM 0 HG3 GLN A 99 0.189 -1.765 -6.600 1.00 0.00 H new ATOM 0 HE21 GLN A 99 2.146 -2.121 -3.594 1.00 0.00 H new ATOM 0 HE22 GLN A 99 0.836 -1.692 -2.489 1.00 0.00 H new ATOM 557 N CYS A 100 0.601 -5.382 -8.003 1.00 0.00 N ATOM 558 CA CYS A 100 -0.022 -5.698 -9.284 1.00 0.00 C ATOM 559 C CYS A 100 -0.783 -7.020 -9.212 1.00 0.00 C ATOM 560 O CYS A 100 -0.954 -7.703 -10.221 1.00 0.00 O ATOM 561 CB CYS A 100 1.037 -5.771 -10.385 1.00 0.00 C ATOM 562 SG CYS A 100 1.698 -4.151 -10.892 1.00 0.00 S ATOM 0 H CYS A 100 1.521 -5.802 -7.867 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.730 -4.903 -9.518 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.861 -6.396 -10.040 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.606 -6.264 -11.256 1.00 0.00 H new ATOM 567 N ALA A 101 -1.236 -7.376 -8.013 1.00 0.00 N ATOM 568 CA ALA A 101 -1.974 -8.617 -7.816 1.00 0.00 C ATOM 569 C ALA A 101 -3.405 -8.498 -8.329 1.00 0.00 C ATOM 570 O ALA A 101 -4.004 -9.480 -8.765 1.00 0.00 O ATOM 571 CB ALA A 101 -1.971 -9.005 -6.345 1.00 0.00 C ATOM 0 H ALA A 101 -1.105 -6.823 -7.166 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.476 -9.398 -8.390 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.526 -9.934 -6.213 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.944 -9.145 -6.008 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.441 -8.215 -5.759 1.00 0.00 H new ATOM 577 N TYR A 102 -3.950 -7.287 -8.275 1.00 0.00 N ATOM 578 CA TYR A 102 -5.313 -7.042 -8.733 1.00 0.00 C ATOM 579 C TYR A 102 -5.450 -7.305 -10.232 1.00 0.00 C ATOM 580 O TYR A 102 -6.561 -7.454 -10.743 1.00 0.00 O ATOM 581 CB TYR A 102 -5.727 -5.605 -8.417 1.00 0.00 C ATOM 582 CG TYR A 102 -4.865 -4.561 -9.092 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.055 -4.234 -10.429 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.861 -3.905 -8.392 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.269 -3.280 -11.049 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.071 -2.950 -9.004 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.278 -2.642 -10.332 1.00 0.00 C ATOM 588 OH TYR A 102 -2.494 -1.691 -10.946 1.00 0.00 O ATOM 0 H TYR A 102 -3.469 -6.461 -7.919 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.972 -7.731 -8.205 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.763 -5.460 -8.721 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.687 -5.454 -7.338 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.829 -4.733 -10.993 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.695 -4.145 -7.352 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.430 -3.036 -12.089 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.296 -2.448 -8.445 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.599 -2.058 -11.105 1.00 0.00 H new ATOM 598 N PHE A 103 -4.321 -7.358 -10.933 1.00 0.00 N ATOM 599 CA PHE A 103 -4.329 -7.599 -12.371 1.00 0.00 C ATOM 600 C PHE A 103 -4.251 -9.095 -12.673 1.00 0.00 C ATOM 601 O PHE A 103 -5.212 -9.690 -13.159 1.00 0.00 O ATOM 602 CB PHE A 103 -3.163 -6.867 -13.036 1.00 0.00 C ATOM 603 CG PHE A 103 -3.453 -6.431 -14.443 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.962 -7.324 -15.371 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.215 -5.123 -14.836 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.231 -6.921 -16.666 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.481 -4.715 -16.129 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.990 -5.616 -17.045 1.00 0.00 C ATOM 0 H PHE A 103 -3.392 -7.238 -10.529 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.266 -7.216 -12.775 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.906 -5.992 -12.439 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.289 -7.519 -13.039 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.151 -8.347 -15.080 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.817 -4.415 -14.124 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.629 -7.627 -17.380 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.291 -3.693 -16.423 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.199 -5.299 -18.056 1.00 0.00 H new ATOM 618 N CYS A 104 -3.102 -9.696 -12.378 1.00 0.00 N ATOM 619 CA CYS A 104 -2.901 -11.123 -12.613 1.00 0.00 C ATOM 620 C CYS A 104 -2.259 -11.787 -11.399 1.00 0.00 C ATOM 621 O CYS A 104 -1.037 -11.768 -11.247 1.00 0.00 O ATOM 622 CB CYS A 104 -2.019 -11.348 -13.845 1.00 0.00 C ATOM 623 SG CYS A 104 -2.561 -10.463 -15.342 1.00 0.00 S ATOM 0 H CYS A 104 -2.296 -9.218 -11.976 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.879 -11.573 -12.787 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -1.001 -11.041 -13.607 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.987 -12.416 -14.062 1.00 0.00 H new ATOM 628 N GLU A 105 -3.084 -12.374 -10.537 1.00 0.00 N ATOM 629 CA GLU A 105 -2.581 -13.041 -9.341 1.00 0.00 C ATOM 630 C GLU A 105 -3.649 -13.928 -8.708 1.00 0.00 C ATOM 631 O GLU A 105 -4.727 -14.125 -9.269 1.00 0.00 O ATOM 632 CB GLU A 105 -2.092 -12.008 -8.324 1.00 0.00 C ATOM 633 CG GLU A 105 -0.578 -11.949 -8.200 1.00 0.00 C ATOM 634 CD GLU A 105 0.022 -13.268 -7.752 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.728 -14.111 -7.218 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.243 -13.455 -7.937 1.00 0.00 O ATOM 0 H GLU A 105 -4.098 -12.401 -10.643 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.746 -13.675 -9.640 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -2.464 -11.024 -8.610 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.520 -12.239 -7.349 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.149 -11.667 -9.162 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -0.305 -11.170 -7.488 1.00 0.00 H new ATOM 643 N ASN A 106 -3.333 -14.463 -7.532 1.00 0.00 N ATOM 644 CA ASN A 106 -4.251 -15.335 -6.807 1.00 0.00 C ATOM 645 C ASN A 106 -5.577 -14.634 -6.522 1.00 0.00 C ATOM 646 O ASN A 106 -6.599 -15.286 -6.313 1.00 0.00 O ATOM 647 CB ASN A 106 -3.614 -15.791 -5.493 1.00 0.00 C ATOM 648 CG ASN A 106 -3.106 -14.626 -4.663 1.00 0.00 C ATOM 649 OD1 ASN A 106 -3.832 -14.075 -3.836 1.00 0.00 O ATOM 650 ND2 ASN A 106 -1.852 -14.245 -4.881 1.00 0.00 N ATOM 0 H ASN A 106 -2.443 -14.306 -7.059 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.454 -16.203 -7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.345 -16.355 -4.914 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.787 -16.468 -5.708 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -1.456 -13.467 -4.353 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.285 -14.730 -5.577 1.00 0.00 H new