USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 243 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 45 CYS SG : rot -129:sc= -2.47! USER MOD Set 1.2: A 48 CYS SG : rot 141:sc= 0.246 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.297 K(o=-2.1,f=-4.4) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.154 K(o=-2.1,f=-5) USER MOD Single : A 43 HIS : no HD1:sc= -3.31! C(o=-3.3!,f=-4.3!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= -0.57 USER MOD Single : A 56 THR OG1 : rot 83:sc= 0.951 USER MOD Single : A 57 ASN : amide:sc= -1.98! K(o=-2!,f=0) USER MOD Single : A 59 LYS NZ :NH3+ -172:sc= -0.0167 (180deg=-0.123) USER MOD Single : A 60 THR OG1 : rot 63:sc= 1.25 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0296 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 179:sc= 0 (180deg=-9.42e-05) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.827 -3.098 6.786 1.00 0.00 N ATOM 144 CA PRO A 38 15.770 -3.991 6.344 1.00 0.00 C ATOM 145 C PRO A 38 15.649 -3.977 4.822 1.00 0.00 C ATOM 146 O PRO A 38 15.217 -2.978 4.223 1.00 0.00 O ATOM 147 CB PRO A 38 14.507 -3.429 7.006 1.00 0.00 C ATOM 148 CG PRO A 38 15.010 -2.603 8.140 1.00 0.00 C ATOM 149 CD PRO A 38 16.325 -2.050 7.688 1.00 0.00 C ATOM 0 HA PRO A 38 15.954 -5.030 6.617 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.927 -2.829 6.306 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.855 -4.229 7.357 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.311 -1.802 8.381 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.128 -3.205 9.041 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.207 -1.096 7.174 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.001 -1.879 8.526 1.00 0.00 H new ATOM 157 N GLY A 39 16.116 -5.061 4.200 1.00 0.00 N ATOM 158 CA GLY A 39 16.096 -5.176 2.759 1.00 0.00 C ATOM 159 C GLY A 39 17.020 -4.175 2.124 1.00 0.00 C ATOM 160 O GLY A 39 16.748 -3.667 1.028 1.00 0.00 O ATOM 0 H GLY A 39 16.512 -5.868 4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.391 -6.184 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.081 -5.022 2.393 1.00 0.00 H new ATOM 164 N GLY A 40 18.095 -3.845 2.847 1.00 0.00 N ATOM 165 CA GLY A 40 19.058 -2.863 2.390 1.00 0.00 C ATOM 166 C GLY A 40 18.477 -1.460 2.396 1.00 0.00 C ATOM 167 O GLY A 40 19.110 -0.503 1.929 1.00 0.00 O ATOM 0 H GLY A 40 18.313 -4.252 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.940 -2.894 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.386 -3.117 1.382 1.00 0.00 H new ATOM 171 N GLY A 41 17.270 -1.335 2.928 1.00 0.00 N ATOM 172 CA GLY A 41 16.571 -0.081 2.904 1.00 0.00 C ATOM 173 C GLY A 41 16.082 0.232 1.503 1.00 0.00 C ATOM 174 O GLY A 41 15.674 1.348 1.207 1.00 0.00 O ATOM 0 H GLY A 41 16.762 -2.095 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.725 -0.117 3.590 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.230 0.715 3.251 1.00 0.00 H new ATOM 178 N LEU A 42 16.134 -0.768 0.641 1.00 0.00 N ATOM 179 CA LEU A 42 15.765 -0.616 -0.731 1.00 0.00 C ATOM 180 C LEU A 42 14.307 -0.959 -0.940 1.00 0.00 C ATOM 181 O LEU A 42 13.677 -0.477 -1.857 1.00 0.00 O ATOM 182 CB LEU A 42 16.651 -1.508 -1.592 1.00 0.00 C ATOM 183 CG LEU A 42 18.162 -1.241 -1.526 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.911 -2.238 -2.392 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.482 0.187 -1.960 1.00 0.00 C ATOM 0 H LEU A 42 16.437 -1.710 0.888 1.00 0.00 H new ATOM 0 HA LEU A 42 15.906 0.425 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.475 -2.544 -1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.332 -1.407 -2.629 1.00 0.00 H new ATOM 0 HG LEU A 42 18.485 -1.362 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.981 -2.037 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.713 -3.249 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.578 -2.144 -3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.558 0.352 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.144 0.340 -2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.973 0.890 -1.301 1.00 0.00 H new ATOM 197 N HIS A 43 13.769 -1.753 -0.060 1.00 0.00 N ATOM 198 CA HIS A 43 12.402 -2.181 -0.179 1.00 0.00 C ATOM 199 C HIS A 43 11.624 -1.523 0.904 1.00 0.00 C ATOM 200 O HIS A 43 11.649 -1.964 2.060 1.00 0.00 O ATOM 201 CB HIS A 43 12.248 -3.701 -0.056 1.00 0.00 C ATOM 202 CG HIS A 43 13.108 -4.514 -0.987 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.752 -4.808 -2.278 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.293 -5.143 -0.780 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.660 -5.584 -2.823 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.605 -5.799 -1.936 1.00 0.00 N ATOM 0 H HIS A 43 14.260 -2.121 0.755 1.00 0.00 H new ATOM 0 HA HIS A 43 12.039 -1.902 -1.168 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.477 -3.991 0.969 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.204 -3.959 -0.234 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.878 -5.127 0.128 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.634 -5.978 -3.828 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.439 -6.366 -2.087 1.00 0.00 H new ATOM 215 N ARG A 44 11.004 -0.447 0.574 1.00 0.00 N ATOM 216 CA ARG A 44 10.253 0.283 1.525 1.00 0.00 C ATOM 217 C ARG A 44 9.003 0.862 0.936 1.00 0.00 C ATOM 218 O ARG A 44 8.861 0.989 -0.284 1.00 0.00 O ATOM 219 CB ARG A 44 11.078 1.403 2.166 1.00 0.00 C ATOM 220 CG ARG A 44 11.563 2.567 1.281 1.00 0.00 C ATOM 221 CD ARG A 44 12.531 2.156 0.183 1.00 0.00 C ATOM 222 NE ARG A 44 13.090 3.332 -0.484 1.00 0.00 N ATOM 223 CZ ARG A 44 13.806 3.331 -1.611 1.00 0.00 C ATOM 224 NH1 ARG A 44 13.923 2.229 -2.356 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.377 4.456 -2.011 1.00 0.00 N ATOM 0 H ARG A 44 11.004 -0.049 -0.365 1.00 0.00 H new ATOM 0 HA ARG A 44 9.973 -0.434 2.296 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.484 1.829 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 44 11.957 0.946 2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.697 3.047 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.044 3.313 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.336 1.556 0.608 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.017 1.529 -0.546 1.00 0.00 H new ATOM 0 HE ARG A 44 12.917 4.237 -0.047 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.461 1.367 -2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 44 14.475 2.249 -3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.267 5.308 -1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 44 14.927 4.471 -2.870 1.00 0.00 H new ATOM 239 N CYS A 45 8.103 1.199 1.804 1.00 0.00 N ATOM 240 CA CYS A 45 6.897 1.874 1.418 1.00 0.00 C ATOM 241 C CYS A 45 7.151 3.333 1.611 1.00 0.00 C ATOM 242 O CYS A 45 7.372 3.769 2.734 1.00 0.00 O ATOM 243 CB CYS A 45 5.704 1.405 2.284 1.00 0.00 C ATOM 244 SG CYS A 45 4.118 2.328 2.042 1.00 0.00 S ATOM 0 H CYS A 45 8.180 1.015 2.804 1.00 0.00 H new ATOM 0 HA CYS A 45 6.638 1.654 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.523 0.350 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.990 1.481 3.333 1.00 0.00 H new ATOM 0 HG CYS A 45 3.653 2.702 3.197 1.00 0.00 H new ATOM 249 N LEU A 46 7.120 4.084 0.535 1.00 0.00 N ATOM 250 CA LEU A 46 7.428 5.511 0.566 1.00 0.00 C ATOM 251 C LEU A 46 6.480 6.257 1.483 1.00 0.00 C ATOM 252 O LEU A 46 6.891 7.150 2.215 1.00 0.00 O ATOM 253 CB LEU A 46 7.373 6.090 -0.845 1.00 0.00 C ATOM 254 CG LEU A 46 8.353 5.508 -1.850 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.116 6.089 -3.230 1.00 0.00 C ATOM 256 CD2 LEU A 46 9.795 5.734 -1.412 1.00 0.00 C ATOM 0 H LEU A 46 6.881 3.731 -0.392 1.00 0.00 H new ATOM 0 HA LEU A 46 8.437 5.633 0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.363 5.952 -1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.546 7.164 -0.781 1.00 0.00 H new ATOM 0 HG LEU A 46 8.182 4.432 -1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.829 5.658 -3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.101 5.856 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.247 7.171 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.471 5.306 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.985 6.804 -1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.962 5.254 -0.448 1.00 0.00 H new ATOM 268 N ALA A 47 5.225 5.860 1.461 1.00 0.00 N ATOM 269 CA ALA A 47 4.200 6.485 2.286 1.00 0.00 C ATOM 270 C ALA A 47 4.423 6.216 3.776 1.00 0.00 C ATOM 271 O ALA A 47 4.034 7.014 4.615 1.00 0.00 O ATOM 272 CB ALA A 47 2.819 6.014 1.862 1.00 0.00 C ATOM 0 H ALA A 47 4.883 5.099 0.875 1.00 0.00 H new ATOM 0 HA ALA A 47 4.270 7.562 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.064 6.490 2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.647 6.282 0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.753 4.932 1.974 1.00 0.00 H new ATOM 278 N CYS A 48 5.065 5.103 4.102 1.00 0.00 N ATOM 279 CA CYS A 48 5.297 4.771 5.498 1.00 0.00 C ATOM 280 C CYS A 48 6.706 5.072 5.948 1.00 0.00 C ATOM 281 O CYS A 48 6.985 5.101 7.149 1.00 0.00 O ATOM 282 CB CYS A 48 4.850 3.338 5.843 1.00 0.00 C ATOM 283 SG CYS A 48 3.145 3.140 5.644 1.00 0.00 S ATOM 0 H CYS A 48 5.428 4.426 3.431 1.00 0.00 H new ATOM 0 HA CYS A 48 4.657 5.436 6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.376 2.628 5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.126 3.108 6.872 1.00 0.00 H new ATOM 0 HG CYS A 48 2.901 1.971 5.131 1.00 0.00 H new ATOM 288 N ALA A 49 7.590 5.279 4.972 1.00 0.00 N ATOM 289 CA ALA A 49 9.002 5.631 5.188 1.00 0.00 C ATOM 290 C ALA A 49 9.767 4.524 5.920 1.00 0.00 C ATOM 291 O ALA A 49 10.914 4.712 6.329 1.00 0.00 O ATOM 292 CB ALA A 49 9.123 6.961 5.927 1.00 0.00 C ATOM 0 H ALA A 49 7.343 5.206 3.985 1.00 0.00 H new ATOM 0 HA ALA A 49 9.461 5.740 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.176 7.200 6.075 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.651 7.748 5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.628 6.886 6.895 1.00 0.00 H new ATOM 298 N ARG A 50 9.142 3.373 6.029 1.00 0.00 N ATOM 299 CA ARG A 50 9.697 2.241 6.728 1.00 0.00 C ATOM 300 C ARG A 50 10.174 1.211 5.781 1.00 0.00 C ATOM 301 O ARG A 50 9.596 1.025 4.699 1.00 0.00 O ATOM 302 CB ARG A 50 8.689 1.637 7.671 1.00 0.00 C ATOM 303 CG ARG A 50 8.408 2.471 8.887 1.00 0.00 C ATOM 304 CD ARG A 50 7.305 1.858 9.699 1.00 0.00 C ATOM 305 NE ARG A 50 7.582 0.473 10.105 1.00 0.00 N ATOM 306 CZ ARG A 50 6.686 -0.334 10.682 1.00 0.00 C ATOM 307 NH1 ARG A 50 5.460 0.123 10.962 1.00 0.00 N ATOM 308 NH2 ARG A 50 7.009 -1.592 10.973 1.00 0.00 N ATOM 0 H ARG A 50 8.221 3.197 5.628 1.00 0.00 H new ATOM 0 HA ARG A 50 10.546 2.604 7.308 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.756 1.474 7.132 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.047 0.658 7.990 1.00 0.00 H new ATOM 0 HG2 ARG A 50 9.310 2.557 9.493 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.129 3.481 8.586 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.139 2.464 10.590 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.381 1.882 9.121 1.00 0.00 H new ATOM 0 HE ARG A 50 8.518 0.104 9.936 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.210 1.086 10.735 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.775 -0.491 11.402 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.942 -1.942 10.756 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.324 -2.206 11.413 1.00 0.00 H new ATOM 322 N TYR A 51 11.184 0.517 6.199 1.00 0.00 N ATOM 323 CA TYR A 51 11.871 -0.418 5.406 1.00 0.00 C ATOM 324 C TYR A 51 11.486 -1.831 5.818 1.00 0.00 C ATOM 325 O TYR A 51 11.222 -2.100 7.008 1.00 0.00 O ATOM 326 CB TYR A 51 13.362 -0.207 5.631 1.00 0.00 C ATOM 327 CG TYR A 51 13.828 1.225 5.425 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.996 1.752 4.156 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.072 2.057 6.513 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.401 3.061 3.975 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.471 3.364 6.341 1.00 0.00 C ATOM 332 CZ TYR A 51 14.633 3.861 5.071 1.00 0.00 C ATOM 333 OH TYR A 51 15.025 5.174 4.894 1.00 0.00 O ATOM 0 H TYR A 51 11.559 0.599 7.144 1.00 0.00 H new ATOM 0 HA TYR A 51 11.617 -0.284 4.354 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.612 -0.516 6.646 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.916 -0.858 4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.808 1.130 3.293 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.946 1.670 7.513 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.535 3.454 2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.655 3.994 7.199 1.00 0.00 H new ATOM 0 HH TYR A 51 15.146 5.600 5.768 1.00 0.00 H new ATOM 343 N PHE A 52 11.441 -2.719 4.855 1.00 0.00 N ATOM 344 CA PHE A 52 11.075 -4.096 5.093 1.00 0.00 C ATOM 345 C PHE A 52 12.175 -4.991 4.574 1.00 0.00 C ATOM 346 O PHE A 52 12.806 -4.676 3.565 1.00 0.00 O ATOM 347 CB PHE A 52 9.753 -4.430 4.399 1.00 0.00 C ATOM 348 CG PHE A 52 8.602 -3.552 4.832 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.388 -2.330 4.222 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.742 -3.948 5.842 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.349 -1.517 4.604 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.694 -3.136 6.232 1.00 0.00 C ATOM 353 CZ PHE A 52 6.501 -1.914 5.606 1.00 0.00 C ATOM 0 H PHE A 52 11.658 -2.508 3.881 1.00 0.00 H new ATOM 0 HA PHE A 52 10.944 -4.254 6.163 1.00 0.00 H new ATOM 0 HB2 PHE A 52 9.885 -4.336 3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.500 -5.471 4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.050 -2.009 3.431 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.891 -4.900 6.330 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.200 -0.565 4.115 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.028 -3.452 7.021 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.684 -1.275 5.907 1.00 0.00 H new ATOM 363 N ILE A 53 12.389 -6.109 5.252 1.00 0.00 N ATOM 364 CA ILE A 53 13.475 -7.029 4.960 1.00 0.00 C ATOM 365 C ILE A 53 13.456 -7.583 3.528 1.00 0.00 C ATOM 366 O ILE A 53 14.498 -7.910 2.974 1.00 0.00 O ATOM 367 CB ILE A 53 13.508 -8.183 5.977 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.184 -8.973 5.972 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.828 -7.648 7.367 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.155 -10.148 6.933 1.00 0.00 C ATOM 0 H ILE A 53 11.803 -6.406 6.032 1.00 0.00 H new ATOM 0 HA ILE A 53 14.387 -6.439 5.047 1.00 0.00 H new ATOM 0 HB ILE A 53 14.297 -8.876 5.685 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.368 -8.294 6.221 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.997 -9.339 4.963 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.849 -8.473 8.079 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.801 -7.157 7.353 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.064 -6.931 7.666 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.189 -10.649 6.867 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.947 -10.851 6.673 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.309 -9.789 7.951 1.00 0.00 H new ATOM 382 N ASP A 54 12.295 -7.670 2.936 1.00 0.00 N ATOM 383 CA ASP A 54 12.176 -8.186 1.585 1.00 0.00 C ATOM 384 C ASP A 54 10.999 -7.536 0.902 1.00 0.00 C ATOM 385 O ASP A 54 10.060 -7.094 1.578 1.00 0.00 O ATOM 386 CB ASP A 54 12.024 -9.721 1.606 1.00 0.00 C ATOM 387 CG ASP A 54 11.855 -10.341 0.231 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.853 -10.566 -0.466 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.708 -10.602 -0.170 1.00 0.00 O ATOM 0 H ASP A 54 11.412 -7.391 3.363 1.00 0.00 H new ATOM 0 HA ASP A 54 13.081 -7.949 1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.901 -10.157 2.085 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.162 -9.983 2.220 1.00 0.00 H new ATOM 394 N SER A 55 11.049 -7.462 -0.415 1.00 0.00 N ATOM 395 CA SER A 55 10.005 -6.857 -1.214 1.00 0.00 C ATOM 396 C SER A 55 8.658 -7.545 -0.979 1.00 0.00 C ATOM 397 O SER A 55 7.632 -6.884 -0.958 1.00 0.00 O ATOM 398 CB SER A 55 10.410 -6.883 -2.709 1.00 0.00 C ATOM 399 OG SER A 55 9.406 -6.369 -3.557 1.00 0.00 O ATOM 0 H SER A 55 11.827 -7.826 -0.965 1.00 0.00 H new ATOM 0 HA SER A 55 9.884 -5.818 -0.909 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.324 -6.304 -2.843 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.636 -7.908 -3.002 1.00 0.00 H new ATOM 0 HG SER A 55 9.712 -6.407 -4.487 1.00 0.00 H new ATOM 405 N THR A 56 8.672 -8.853 -0.736 1.00 0.00 N ATOM 406 CA THR A 56 7.450 -9.589 -0.517 1.00 0.00 C ATOM 407 C THR A 56 6.773 -9.116 0.784 1.00 0.00 C ATOM 408 O THR A 56 5.552 -8.988 0.851 1.00 0.00 O ATOM 409 CB THR A 56 7.732 -11.089 -0.448 1.00 0.00 C ATOM 410 OG1 THR A 56 8.540 -11.466 -1.586 1.00 0.00 O ATOM 411 CG2 THR A 56 6.438 -11.897 -0.462 1.00 0.00 C ATOM 0 H THR A 56 9.521 -9.417 -0.688 1.00 0.00 H new ATOM 0 HA THR A 56 6.778 -9.402 -1.355 1.00 0.00 H new ATOM 0 HB THR A 56 8.257 -11.301 0.484 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.483 -11.283 -1.393 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.672 -12.960 -0.412 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.826 -11.619 0.396 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.889 -11.689 -1.381 1.00 0.00 H new ATOM 419 N ASN A 57 7.588 -8.810 1.794 1.00 0.00 N ATOM 420 CA ASN A 57 7.110 -8.296 3.053 1.00 0.00 C ATOM 421 C ASN A 57 6.524 -6.926 2.867 1.00 0.00 C ATOM 422 O ASN A 57 5.474 -6.598 3.422 1.00 0.00 O ATOM 423 CB ASN A 57 8.240 -8.254 4.077 1.00 0.00 C ATOM 424 CG ASN A 57 8.547 -9.594 4.709 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.972 -9.941 5.736 1.00 0.00 O ATOM 426 ND2 ASN A 57 9.448 -10.343 4.134 1.00 0.00 N ATOM 0 H ASN A 57 8.601 -8.917 1.749 1.00 0.00 H new ATOM 0 HA ASN A 57 6.331 -8.962 3.425 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.141 -7.877 3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.979 -7.545 4.862 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.693 -11.247 4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.907 -10.024 3.281 1.00 0.00 H new ATOM 433 N LEU A 58 7.199 -6.139 2.070 1.00 0.00 N ATOM 434 CA LEU A 58 6.748 -4.823 1.719 1.00 0.00 C ATOM 435 C LEU A 58 5.407 -4.891 0.967 1.00 0.00 C ATOM 436 O LEU A 58 4.456 -4.197 1.315 1.00 0.00 O ATOM 437 CB LEU A 58 7.883 -4.083 0.948 1.00 0.00 C ATOM 438 CG LEU A 58 7.574 -2.744 0.281 1.00 0.00 C ATOM 439 CD1 LEU A 58 6.916 -2.934 -1.053 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.738 -1.873 1.192 1.00 0.00 C ATOM 0 H LEU A 58 8.088 -6.400 1.643 1.00 0.00 H new ATOM 0 HA LEU A 58 6.541 -4.234 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.704 -3.921 1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.251 -4.758 0.175 1.00 0.00 H new ATOM 0 HG LEU A 58 8.519 -2.232 0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.710 -1.961 -1.499 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.578 -3.501 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.981 -3.479 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.529 -0.924 0.698 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.799 -2.379 1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.282 -1.688 2.118 1.00 0.00 H new ATOM 452 N LYS A 59 5.355 -5.718 -0.038 1.00 0.00 N ATOM 453 CA LYS A 59 4.112 -5.952 -0.800 1.00 0.00 C ATOM 454 C LYS A 59 2.966 -6.433 0.116 1.00 0.00 C ATOM 455 O LYS A 59 1.816 -6.007 -0.039 1.00 0.00 O ATOM 456 CB LYS A 59 4.335 -6.948 -1.941 1.00 0.00 C ATOM 457 CG LYS A 59 5.325 -6.474 -2.994 1.00 0.00 C ATOM 458 CD LYS A 59 5.482 -7.504 -4.097 1.00 0.00 C ATOM 459 CE LYS A 59 6.489 -7.059 -5.154 1.00 0.00 C ATOM 460 NZ LYS A 59 6.109 -5.786 -5.820 1.00 0.00 N ATOM 0 H LYS A 59 6.155 -6.257 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 59 3.820 -4.995 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.689 -7.890 -1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.379 -7.153 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.985 -5.530 -3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.292 -6.284 -2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.804 -8.452 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.515 -7.681 -4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 59 7.467 -6.941 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 59 6.587 -7.841 -5.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.753 -5.605 -6.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.133 -5.857 -6.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.174 -5.004 -5.137 1.00 0.00 H new ATOM 474 N THR A 60 3.292 -7.299 1.078 1.00 0.00 N ATOM 475 CA THR A 60 2.321 -7.805 2.054 1.00 0.00 C ATOM 476 C THR A 60 1.778 -6.652 2.923 1.00 0.00 C ATOM 477 O THR A 60 0.632 -6.661 3.364 1.00 0.00 O ATOM 478 CB THR A 60 2.956 -8.895 2.931 1.00 0.00 C ATOM 479 OG1 THR A 60 3.448 -9.954 2.084 1.00 0.00 O ATOM 480 CG2 THR A 60 1.956 -9.475 3.924 1.00 0.00 C ATOM 0 H THR A 60 4.234 -7.669 1.203 1.00 0.00 H new ATOM 0 HA THR A 60 1.485 -8.248 1.512 1.00 0.00 H new ATOM 0 HB THR A 60 3.770 -8.442 3.497 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.157 -9.606 1.503 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.444 -10.242 4.525 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.589 -8.682 4.576 1.00 0.00 H new ATOM 0 HG23 THR A 60 1.119 -9.916 3.382 1.00 0.00 H new ATOM 488 N HIS A 61 2.606 -5.660 3.123 1.00 0.00 N ATOM 489 CA HIS A 61 2.246 -4.469 3.849 1.00 0.00 C ATOM 490 C HIS A 61 1.113 -3.701 3.150 1.00 0.00 C ATOM 491 O HIS A 61 0.322 -3.034 3.805 1.00 0.00 O ATOM 492 CB HIS A 61 3.502 -3.579 4.110 1.00 0.00 C ATOM 493 CG HIS A 61 3.202 -2.142 4.429 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.590 -1.715 5.583 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.355 -1.040 3.666 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.381 -0.418 5.487 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.833 -0.003 4.358 1.00 0.00 N ATOM 0 H HIS A 61 3.567 -5.657 2.780 1.00 0.00 H new ATOM 0 HA HIS A 61 1.856 -4.768 4.822 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.069 -4.009 4.936 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.144 -3.615 3.230 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.340 -2.302 6.379 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.809 -0.995 2.687 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.906 0.198 6.237 1.00 0.00 H new ATOM 505 N PHE A 62 1.013 -3.811 1.837 1.00 0.00 N ATOM 506 CA PHE A 62 -0.021 -3.073 1.149 1.00 0.00 C ATOM 507 C PHE A 62 -1.288 -3.898 1.025 1.00 0.00 C ATOM 508 O PHE A 62 -2.173 -3.542 0.287 1.00 0.00 O ATOM 509 CB PHE A 62 0.390 -2.624 -0.248 1.00 0.00 C ATOM 510 CG PHE A 62 1.715 -1.978 -0.356 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.018 -0.824 0.342 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.668 -2.538 -1.161 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.264 -0.246 0.228 1.00 0.00 C ATOM 514 CE2 PHE A 62 3.901 -1.983 -1.281 1.00 0.00 C ATOM 515 CZ PHE A 62 4.220 -0.837 -0.593 1.00 0.00 C ATOM 0 H PHE A 62 1.615 -4.385 1.246 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.196 -2.186 1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.376 -3.493 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.363 -1.929 -0.621 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.274 -0.372 0.981 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.436 -3.438 -1.711 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.497 0.658 0.771 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.637 -2.446 -1.922 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.203 -0.399 -0.688 1.00 0.00 H new ATOM 525 N ARG A 63 -1.396 -4.998 1.752 1.00 0.00 N ATOM 526 CA ARG A 63 -2.646 -5.767 1.697 1.00 0.00 C ATOM 527 C ARG A 63 -3.798 -4.975 2.339 1.00 0.00 C ATOM 528 O ARG A 63 -4.981 -5.333 2.208 1.00 0.00 O ATOM 529 CB ARG A 63 -2.498 -7.152 2.309 1.00 0.00 C ATOM 530 CG ARG A 63 -1.473 -8.040 1.604 1.00 0.00 C ATOM 531 CD ARG A 63 -1.831 -8.294 0.146 1.00 0.00 C ATOM 532 NE ARG A 63 -0.823 -9.132 -0.519 1.00 0.00 N ATOM 533 CZ ARG A 63 -0.820 -9.450 -1.817 1.00 0.00 C ATOM 534 NH1 ARG A 63 -1.819 -9.076 -2.607 1.00 0.00 N ATOM 535 NH2 ARG A 63 0.171 -10.175 -2.311 1.00 0.00 N ATOM 0 H ARG A 63 -0.672 -5.374 2.365 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.891 -5.924 0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -2.212 -7.046 3.356 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.467 -7.650 2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.491 -7.570 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.400 -8.993 2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.805 -8.780 0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.919 -7.343 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.065 -9.500 0.056 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.599 -8.541 -2.225 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.807 -9.324 -3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.927 -10.488 -1.702 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.179 -10.421 -3.301 1.00 0.00 H new ATOM 549 N SER A 64 -3.434 -3.905 3.014 1.00 0.00 N ATOM 550 CA SER A 64 -4.349 -2.970 3.569 1.00 0.00 C ATOM 551 C SER A 64 -4.860 -2.029 2.453 1.00 0.00 C ATOM 552 O SER A 64 -4.140 -1.124 1.982 1.00 0.00 O ATOM 553 CB SER A 64 -3.651 -2.201 4.705 1.00 0.00 C ATOM 554 OG SER A 64 -2.383 -1.683 4.278 1.00 0.00 O ATOM 0 H SER A 64 -2.458 -3.668 3.189 1.00 0.00 H new ATOM 0 HA SER A 64 -5.216 -3.479 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.288 -1.382 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.508 -2.861 5.560 1.00 0.00 H new ATOM 0 HG SER A 64 -1.962 -1.198 5.018 1.00 0.00 H new ATOM 560 N LYS A 65 -6.079 -2.270 2.007 1.00 0.00 N ATOM 561 CA LYS A 65 -6.665 -1.514 0.909 1.00 0.00 C ATOM 562 C LYS A 65 -6.851 -0.053 1.237 1.00 0.00 C ATOM 563 O LYS A 65 -6.695 0.794 0.367 1.00 0.00 O ATOM 564 CB LYS A 65 -7.967 -2.104 0.482 1.00 0.00 C ATOM 565 CG LYS A 65 -7.885 -3.525 -0.028 1.00 0.00 C ATOM 566 CD LYS A 65 -9.248 -4.007 -0.455 1.00 0.00 C ATOM 567 CE LYS A 65 -9.219 -5.440 -0.955 1.00 0.00 C ATOM 568 NZ LYS A 65 -10.563 -5.896 -1.365 1.00 0.00 N ATOM 0 H LYS A 65 -6.690 -2.991 2.391 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.953 -1.578 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.656 -2.075 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.394 -1.477 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.193 -3.577 -0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.489 -4.176 0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.938 -3.931 0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.631 -3.357 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.534 -5.519 -1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.835 -6.093 -0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.509 -6.879 -1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.210 -5.844 -0.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.918 -5.287 -2.130 1.00 0.00 H new ATOM 582 N ASP A 66 -7.151 0.241 2.500 1.00 0.00 N ATOM 583 CA ASP A 66 -7.371 1.628 2.965 1.00 0.00 C ATOM 584 C ASP A 66 -6.106 2.439 2.783 1.00 0.00 C ATOM 585 O ASP A 66 -6.133 3.642 2.509 1.00 0.00 O ATOM 586 CB ASP A 66 -7.752 1.623 4.442 1.00 0.00 C ATOM 587 CG ASP A 66 -8.064 3.004 4.996 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.242 3.435 4.918 1.00 0.00 O ATOM 589 OD2 ASP A 66 -7.157 3.665 5.541 1.00 0.00 O ATOM 0 H ASP A 66 -7.250 -0.462 3.232 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.176 2.072 2.380 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.621 0.980 4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.936 1.186 5.017 1.00 0.00 H new ATOM 594 N HIS A 67 -5.005 1.764 2.907 1.00 0.00 N ATOM 595 CA HIS A 67 -3.704 2.374 2.764 1.00 0.00 C ATOM 596 C HIS A 67 -3.441 2.707 1.345 1.00 0.00 C ATOM 597 O HIS A 67 -3.042 3.811 1.025 1.00 0.00 O ATOM 598 CB HIS A 67 -2.630 1.443 3.267 1.00 0.00 C ATOM 599 CG HIS A 67 -1.288 1.965 3.231 1.00 0.00 C ATOM 600 ND1 HIS A 67 -1.007 3.227 3.693 1.00 0.00 N ATOM 601 CD2 HIS A 67 -0.155 1.317 3.104 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.252 3.326 3.888 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.814 2.198 3.558 1.00 0.00 N ATOM 0 H HIS A 67 -4.976 0.765 3.112 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.692 3.290 3.355 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.866 1.166 4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.661 0.528 2.676 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -0.009 0.315 2.728 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.765 4.199 4.264 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.811 1.995 3.623 1.00 0.00 H new ATOM 611 N LYS A 68 -3.652 1.761 0.504 1.00 0.00 N ATOM 612 CA LYS A 68 -3.431 1.950 -0.892 1.00 0.00 C ATOM 613 C LYS A 68 -4.421 2.964 -1.441 1.00 0.00 C ATOM 614 O LYS A 68 -4.131 3.658 -2.378 1.00 0.00 O ATOM 615 CB LYS A 68 -3.502 0.641 -1.605 1.00 0.00 C ATOM 616 CG LYS A 68 -2.491 -0.387 -1.089 1.00 0.00 C ATOM 617 CD LYS A 68 -2.629 -1.689 -1.885 1.00 0.00 C ATOM 618 CE LYS A 68 -2.332 -1.522 -3.370 1.00 0.00 C ATOM 619 NZ LYS A 68 -0.918 -1.161 -3.645 1.00 0.00 N ATOM 0 H LYS A 68 -3.983 0.831 0.759 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.431 2.351 -1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.508 0.234 -1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.331 0.805 -2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.478 0.004 -1.185 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.660 -0.577 -0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.953 -2.435 -1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.642 -2.074 -1.765 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.571 -2.450 -3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -2.984 -0.751 -3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.774 -1.078 -4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.697 -0.252 -3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.291 -1.899 -3.266 1.00 0.00 H new