USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 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 -128:sc= -3.98! USER MOD Set 1.2: A 48 CYS SG : rot 138:sc= 0.368 USER MOD Set 1.3: A 61 HIS : no HE2:sc= -0.0612 K(o=-3.7,f=-6.3) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.0702 K(o=-3.7,f=-7.6) USER MOD Single : A 43 HIS : no HD1:sc= -2.31! C(o=-2.3!,f=-2.7!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -160:sc= -1.66! USER MOD Single : A 56 THR OG1 : rot 99:sc= 1.19 USER MOD Single : A 57 ASN : amide:sc= -2.38! K(o=-2.4!,f=-0.0091) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 67:sc= 1.3 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.361 -2.511 7.069 1.00 0.00 N ATOM 144 CA PRO A 38 16.374 -3.581 6.912 1.00 0.00 C ATOM 145 C PRO A 38 16.102 -3.837 5.436 1.00 0.00 C ATOM 146 O PRO A 38 15.567 -2.969 4.732 1.00 0.00 O ATOM 147 CB PRO A 38 15.115 -3.039 7.608 1.00 0.00 C ATOM 148 CG PRO A 38 15.606 -1.937 8.483 1.00 0.00 C ATOM 149 CD PRO A 38 16.794 -1.349 7.778 1.00 0.00 C ATOM 0 HA PRO A 38 16.709 -4.528 7.336 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.389 -2.674 6.882 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.620 -3.816 8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.831 -1.185 8.636 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.883 -2.314 9.467 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.504 -0.557 7.088 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.507 -0.916 8.479 1.00 0.00 H new ATOM 157 N GLY A 39 16.536 -4.999 4.961 1.00 0.00 N ATOM 158 CA GLY A 39 16.388 -5.351 3.569 1.00 0.00 C ATOM 159 C GLY A 39 17.173 -4.412 2.687 1.00 0.00 C ATOM 160 O GLY A 39 16.780 -4.130 1.547 1.00 0.00 O ATOM 0 H GLY A 39 16.994 -5.711 5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.729 -6.374 3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.334 -5.320 3.292 1.00 0.00 H new ATOM 164 N GLY A 40 18.267 -3.880 3.247 1.00 0.00 N ATOM 165 CA GLY A 40 19.116 -2.929 2.550 1.00 0.00 C ATOM 166 C GLY A 40 18.425 -1.622 2.297 1.00 0.00 C ATOM 167 O GLY A 40 18.944 -0.759 1.580 1.00 0.00 O ATOM 0 H GLY A 40 18.580 -4.101 4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.017 -2.752 3.137 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.434 -3.358 1.600 1.00 0.00 H new ATOM 171 N GLY A 41 17.245 -1.470 2.880 1.00 0.00 N ATOM 172 CA GLY A 41 16.447 -0.307 2.648 1.00 0.00 C ATOM 173 C GLY A 41 15.958 -0.247 1.213 1.00 0.00 C ATOM 174 O GLY A 41 15.548 0.799 0.739 1.00 0.00 O ATOM 0 H GLY A 41 16.830 -2.149 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.593 -0.309 3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.030 0.586 2.873 1.00 0.00 H new ATOM 178 N LEU A 42 16.031 -1.370 0.522 1.00 0.00 N ATOM 179 CA LEU A 42 15.625 -1.449 -0.854 1.00 0.00 C ATOM 180 C LEU A 42 14.155 -1.755 -0.931 1.00 0.00 C ATOM 181 O LEU A 42 13.468 -1.363 -1.862 1.00 0.00 O ATOM 182 CB LEU A 42 16.418 -2.539 -1.557 1.00 0.00 C ATOM 183 CG LEU A 42 17.936 -2.359 -1.607 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.585 -3.552 -2.284 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.305 -1.069 -2.338 1.00 0.00 C ATOM 0 H LEU A 42 16.375 -2.250 0.907 1.00 0.00 H new ATOM 0 HA LEU A 42 15.816 -0.494 -1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.204 -3.487 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.051 -2.621 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 42 18.307 -2.291 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.665 -3.411 -2.313 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.352 -4.458 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.204 -3.645 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.389 -0.962 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.922 -1.106 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.867 -0.218 -1.817 1.00 0.00 H new ATOM 197 N HIS A 43 13.682 -2.429 0.075 1.00 0.00 N ATOM 198 CA HIS A 43 12.315 -2.825 0.147 1.00 0.00 C ATOM 199 C HIS A 43 11.634 -1.823 1.014 1.00 0.00 C ATOM 200 O HIS A 43 11.677 -1.917 2.234 1.00 0.00 O ATOM 201 CB HIS A 43 12.167 -4.232 0.748 1.00 0.00 C ATOM 202 CG HIS A 43 13.005 -5.282 0.072 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.686 -5.826 -1.134 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.162 -5.879 0.453 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.595 -6.712 -1.474 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.503 -6.763 -0.531 1.00 0.00 N ATOM 0 H HIS A 43 14.244 -2.720 0.875 1.00 0.00 H new ATOM 0 HA HIS A 43 11.876 -2.863 -0.850 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.435 -4.194 1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.120 -4.529 0.695 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.711 -5.691 1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.594 -7.300 -2.380 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.328 -7.363 -0.531 1.00 0.00 H new ATOM 215 N ARG A 44 11.095 -0.832 0.403 1.00 0.00 N ATOM 216 CA ARG A 44 10.510 0.262 1.121 1.00 0.00 C ATOM 217 C ARG A 44 9.270 0.811 0.484 1.00 0.00 C ATOM 218 O ARG A 44 9.118 0.847 -0.736 1.00 0.00 O ATOM 219 CB ARG A 44 11.522 1.379 1.267 1.00 0.00 C ATOM 220 CG ARG A 44 12.168 1.772 -0.051 1.00 0.00 C ATOM 221 CD ARG A 44 13.186 2.875 0.095 1.00 0.00 C ATOM 222 NE ARG A 44 13.817 3.155 -1.193 1.00 0.00 N ATOM 223 CZ ARG A 44 14.786 4.046 -1.414 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.242 4.824 -0.427 1.00 0.00 N ATOM 225 NH2 ARG A 44 15.293 4.163 -2.639 1.00 0.00 N ATOM 0 H ARG A 44 11.042 -0.748 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 44 10.219 -0.137 2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.032 2.251 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.298 1.070 1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.649 0.897 -0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.393 2.091 -0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.704 3.776 0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.943 2.586 0.824 1.00 0.00 H new ATOM 0 HE ARG A 44 13.487 2.621 -1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.849 4.741 0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.983 5.500 -0.612 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.941 3.576 -3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.034 4.840 -2.822 1.00 0.00 H new ATOM 239 N CYS A 45 8.392 1.209 1.329 1.00 0.00 N ATOM 240 CA CYS A 45 7.206 1.919 0.943 1.00 0.00 C ATOM 241 C CYS A 45 7.484 3.385 1.130 1.00 0.00 C ATOM 242 O CYS A 45 7.741 3.824 2.255 1.00 0.00 O ATOM 243 CB CYS A 45 5.998 1.472 1.781 1.00 0.00 C ATOM 244 SG CYS A 45 4.468 2.486 1.576 1.00 0.00 S ATOM 0 H CYS A 45 8.470 1.052 2.334 1.00 0.00 H new ATOM 0 HA CYS A 45 6.957 1.709 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.764 0.438 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.283 1.485 2.833 1.00 0.00 H new ATOM 0 HG CYS A 45 4.030 2.852 2.744 1.00 0.00 H new ATOM 249 N LEU A 46 7.441 4.137 0.061 1.00 0.00 N ATOM 250 CA LEU A 46 7.741 5.567 0.100 1.00 0.00 C ATOM 251 C LEU A 46 6.711 6.299 0.933 1.00 0.00 C ATOM 252 O LEU A 46 7.025 7.240 1.656 1.00 0.00 O ATOM 253 CB LEU A 46 7.766 6.136 -1.310 1.00 0.00 C ATOM 254 CG LEU A 46 8.783 5.535 -2.261 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.675 6.183 -3.623 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.206 5.655 -1.716 1.00 0.00 C ATOM 0 H LEU A 46 7.199 3.787 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 46 8.722 5.703 0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.775 6.012 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.953 7.208 -1.243 1.00 0.00 H new ATOM 0 HG LEU A 46 8.561 4.472 -2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.411 5.742 -4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.674 6.022 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.862 7.253 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.906 5.213 -2.425 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.452 6.707 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.276 5.131 -0.763 1.00 0.00 H new ATOM 268 N ALA A 47 5.490 5.827 0.849 1.00 0.00 N ATOM 269 CA ALA A 47 4.369 6.395 1.577 1.00 0.00 C ATOM 270 C ALA A 47 4.510 6.210 3.098 1.00 0.00 C ATOM 271 O ALA A 47 3.828 6.880 3.873 1.00 0.00 O ATOM 272 CB ALA A 47 3.068 5.791 1.085 1.00 0.00 C ATOM 0 H ALA A 47 5.239 5.028 0.267 1.00 0.00 H new ATOM 0 HA ALA A 47 4.362 7.468 1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.234 6.224 1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.948 6.002 0.022 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.086 4.712 1.241 1.00 0.00 H new ATOM 278 N CYS A 48 5.374 5.289 3.520 1.00 0.00 N ATOM 279 CA CYS A 48 5.591 5.060 4.944 1.00 0.00 C ATOM 280 C CYS A 48 7.013 5.386 5.381 1.00 0.00 C ATOM 281 O CYS A 48 7.296 5.498 6.581 1.00 0.00 O ATOM 282 CB CYS A 48 5.145 3.647 5.372 1.00 0.00 C ATOM 283 SG CYS A 48 3.429 3.411 5.143 1.00 0.00 S ATOM 0 H CYS A 48 5.929 4.696 2.903 1.00 0.00 H new ATOM 0 HA CYS A 48 4.951 5.764 5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.694 2.902 4.796 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.397 3.488 6.421 1.00 0.00 H new ATOM 0 HG CYS A 48 3.216 2.228 4.648 1.00 0.00 H new ATOM 288 N ALA A 49 7.910 5.524 4.393 1.00 0.00 N ATOM 289 CA ALA A 49 9.325 5.878 4.608 1.00 0.00 C ATOM 290 C ALA A 49 10.055 4.829 5.460 1.00 0.00 C ATOM 291 O ALA A 49 11.155 5.069 5.960 1.00 0.00 O ATOM 292 CB ALA A 49 9.433 7.273 5.232 1.00 0.00 C ATOM 0 H ALA A 49 7.672 5.392 3.410 1.00 0.00 H new ATOM 0 HA ALA A 49 9.818 5.893 3.636 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.483 7.523 5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.980 8.006 4.565 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.913 7.284 6.190 1.00 0.00 H new ATOM 298 N ARG A 50 9.465 3.654 5.567 1.00 0.00 N ATOM 299 CA ARG A 50 10.012 2.597 6.388 1.00 0.00 C ATOM 300 C ARG A 50 10.630 1.538 5.510 1.00 0.00 C ATOM 301 O ARG A 50 10.205 1.347 4.359 1.00 0.00 O ATOM 302 CB ARG A 50 8.927 1.964 7.256 1.00 0.00 C ATOM 303 CG ARG A 50 8.184 2.933 8.153 1.00 0.00 C ATOM 304 CD ARG A 50 7.161 2.202 8.983 1.00 0.00 C ATOM 305 NE ARG A 50 6.315 3.094 9.778 1.00 0.00 N ATOM 306 CZ ARG A 50 5.886 2.825 11.018 1.00 0.00 C ATOM 307 NH1 ARG A 50 6.383 1.788 11.688 1.00 0.00 N ATOM 308 NH2 ARG A 50 4.980 3.606 11.586 1.00 0.00 N ATOM 0 H ARG A 50 8.598 3.408 5.089 1.00 0.00 H new ATOM 0 HA ARG A 50 10.772 3.029 7.039 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.206 1.467 6.607 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.382 1.192 7.877 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.889 3.449 8.805 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.693 3.695 7.548 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.530 1.605 8.325 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.673 1.508 9.650 1.00 0.00 H new ATOM 0 HE ARG A 50 6.033 3.980 9.359 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.093 1.195 11.257 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.054 1.586 12.632 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.610 4.410 11.079 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.652 3.403 12.530 1.00 0.00 H new ATOM 322 N TYR A 51 11.604 0.853 6.037 1.00 0.00 N ATOM 323 CA TYR A 51 12.303 -0.147 5.333 1.00 0.00 C ATOM 324 C TYR A 51 11.858 -1.519 5.821 1.00 0.00 C ATOM 325 O TYR A 51 11.679 -1.737 7.030 1.00 0.00 O ATOM 326 CB TYR A 51 13.781 0.035 5.596 1.00 0.00 C ATOM 327 CG TYR A 51 14.305 1.415 5.255 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.336 1.867 3.943 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.774 2.265 6.249 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.817 3.120 3.632 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.256 3.522 5.944 1.00 0.00 C ATOM 332 CZ TYR A 51 15.274 3.943 4.634 1.00 0.00 C ATOM 333 OH TYR A 51 15.754 5.192 4.323 1.00 0.00 O ATOM 0 H TYR A 51 11.931 0.989 6.993 1.00 0.00 H new ATOM 0 HA TYR A 51 12.100 -0.071 4.265 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.979 -0.167 6.649 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.336 -0.705 5.019 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.977 1.225 3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.761 1.937 7.278 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.835 3.454 2.605 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.617 4.171 6.728 1.00 0.00 H new ATOM 0 HH TYR A 51 16.037 5.647 5.143 1.00 0.00 H new ATOM 343 N PHE A 52 11.666 -2.419 4.900 1.00 0.00 N ATOM 344 CA PHE A 52 11.217 -3.756 5.199 1.00 0.00 C ATOM 345 C PHE A 52 12.315 -4.741 4.895 1.00 0.00 C ATOM 346 O PHE A 52 13.086 -4.549 3.946 1.00 0.00 O ATOM 347 CB PHE A 52 9.960 -4.098 4.389 1.00 0.00 C ATOM 348 CG PHE A 52 8.789 -3.187 4.665 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.716 -1.930 4.081 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.765 -3.586 5.504 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.653 -1.094 4.330 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.695 -2.752 5.756 1.00 0.00 C ATOM 353 CZ PHE A 52 6.641 -1.504 5.166 1.00 0.00 C ATOM 0 H PHE A 52 11.818 -2.247 3.906 1.00 0.00 H new ATOM 0 HA PHE A 52 10.967 -3.813 6.258 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.201 -4.053 3.327 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.668 -5.125 4.606 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.506 -1.604 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.803 -4.561 5.967 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.613 -0.118 3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.901 -3.074 6.413 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.804 -0.850 5.361 1.00 0.00 H new ATOM 363 N ILE A 53 12.376 -5.799 5.673 1.00 0.00 N ATOM 364 CA ILE A 53 13.411 -6.782 5.552 1.00 0.00 C ATOM 365 C ILE A 53 13.272 -7.598 4.274 1.00 0.00 C ATOM 366 O ILE A 53 14.267 -7.993 3.670 1.00 0.00 O ATOM 367 CB ILE A 53 13.458 -7.723 6.782 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.135 -8.500 6.961 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.804 -6.935 8.042 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.146 -9.493 8.110 1.00 0.00 C ATOM 0 H ILE A 53 11.700 -5.996 6.411 1.00 0.00 H new ATOM 0 HA ILE A 53 14.352 -6.233 5.505 1.00 0.00 H new ATOM 0 HB ILE A 53 14.242 -8.460 6.607 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.326 -7.786 7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.912 -9.033 6.037 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.833 -7.610 8.897 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.779 -6.463 7.920 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.048 -6.168 8.211 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.180 -9.995 8.166 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.930 -10.232 7.945 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.335 -8.966 9.045 1.00 0.00 H new ATOM 382 N ASP A 54 12.047 -7.828 3.841 1.00 0.00 N ATOM 383 CA ASP A 54 11.832 -8.625 2.658 1.00 0.00 C ATOM 384 C ASP A 54 10.735 -8.018 1.809 1.00 0.00 C ATOM 385 O ASP A 54 9.801 -7.398 2.335 1.00 0.00 O ATOM 386 CB ASP A 54 11.509 -10.087 3.035 1.00 0.00 C ATOM 387 CG ASP A 54 11.305 -10.990 1.831 1.00 0.00 C ATOM 388 OD1 ASP A 54 10.183 -11.100 1.358 1.00 0.00 O ATOM 389 OD2 ASP A 54 12.276 -11.598 1.345 1.00 0.00 O ATOM 0 H ASP A 54 11.199 -7.478 4.286 1.00 0.00 H new ATOM 0 HA ASP A 54 12.749 -8.633 2.069 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.320 -10.485 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.609 -10.105 3.650 1.00 0.00 H new ATOM 394 N SER A 55 10.858 -8.186 0.513 1.00 0.00 N ATOM 395 CA SER A 55 9.926 -7.663 -0.466 1.00 0.00 C ATOM 396 C SER A 55 8.517 -8.205 -0.236 1.00 0.00 C ATOM 397 O SER A 55 7.549 -7.491 -0.432 1.00 0.00 O ATOM 398 CB SER A 55 10.432 -8.036 -1.876 1.00 0.00 C ATOM 399 OG SER A 55 9.555 -7.624 -2.894 1.00 0.00 O ATOM 0 H SER A 55 11.631 -8.705 0.096 1.00 0.00 H new ATOM 0 HA SER A 55 9.871 -6.579 -0.367 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.410 -7.582 -2.039 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.568 -9.116 -1.935 1.00 0.00 H new ATOM 0 HG SER A 55 9.736 -8.137 -3.709 1.00 0.00 H new ATOM 405 N THR A 56 8.407 -9.447 0.226 1.00 0.00 N ATOM 406 CA THR A 56 7.112 -10.056 0.442 1.00 0.00 C ATOM 407 C THR A 56 6.378 -9.304 1.551 1.00 0.00 C ATOM 408 O THR A 56 5.177 -9.083 1.470 1.00 0.00 O ATOM 409 CB THR A 56 7.259 -11.523 0.840 1.00 0.00 C ATOM 410 OG1 THR A 56 8.228 -12.144 -0.020 1.00 0.00 O ATOM 411 CG2 THR A 56 5.931 -12.261 0.707 1.00 0.00 C ATOM 0 H THR A 56 9.201 -10.045 0.456 1.00 0.00 H new ATOM 0 HA THR A 56 6.545 -10.003 -0.487 1.00 0.00 H new ATOM 0 HB THR A 56 7.581 -11.572 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.093 -12.185 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.063 -13.303 0.996 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.189 -11.796 1.356 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.590 -12.212 -0.327 1.00 0.00 H new ATOM 419 N ASN A 57 7.136 -8.875 2.561 1.00 0.00 N ATOM 420 CA ASN A 57 6.617 -8.106 3.662 1.00 0.00 C ATOM 421 C ASN A 57 6.144 -6.763 3.191 1.00 0.00 C ATOM 422 O ASN A 57 5.067 -6.304 3.556 1.00 0.00 O ATOM 423 CB ASN A 57 7.688 -7.953 4.748 1.00 0.00 C ATOM 424 CG ASN A 57 7.823 -9.153 5.661 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.143 -9.245 6.676 1.00 0.00 O ATOM 426 ND2 ASN A 57 8.706 -10.065 5.329 1.00 0.00 N ATOM 0 H ASN A 57 8.137 -9.061 2.626 1.00 0.00 H new ATOM 0 HA ASN A 57 5.764 -8.635 4.087 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.649 -7.764 4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.454 -7.076 5.352 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.843 -10.882 5.923 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.255 -9.957 4.476 1.00 0.00 H new ATOM 433 N LEU A 58 6.940 -6.159 2.355 1.00 0.00 N ATOM 434 CA LEU A 58 6.636 -4.880 1.780 1.00 0.00 C ATOM 435 C LEU A 58 5.383 -4.963 0.892 1.00 0.00 C ATOM 436 O LEU A 58 4.481 -4.134 0.989 1.00 0.00 O ATOM 437 CB LEU A 58 7.895 -4.353 1.048 1.00 0.00 C ATOM 438 CG LEU A 58 7.781 -3.073 0.234 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.191 -3.320 -1.125 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.010 -2.022 1.002 1.00 0.00 C ATOM 0 H LEU A 58 7.832 -6.548 2.049 1.00 0.00 H new ATOM 0 HA LEU A 58 6.385 -4.157 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.674 -4.202 1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.243 -5.140 0.380 1.00 0.00 H new ATOM 0 HG LEU A 58 8.789 -2.694 0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.128 -2.379 -1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.823 -4.017 -1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.193 -3.744 -1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.939 -1.114 0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.008 -2.392 1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.527 -1.802 1.936 1.00 0.00 H new ATOM 452 N LYS A 59 5.353 -5.935 0.043 1.00 0.00 N ATOM 453 CA LYS A 59 4.178 -6.192 -0.808 1.00 0.00 C ATOM 454 C LYS A 59 2.924 -6.493 0.030 1.00 0.00 C ATOM 455 O LYS A 59 1.841 -5.980 -0.258 1.00 0.00 O ATOM 456 CB LYS A 59 4.463 -7.303 -1.818 1.00 0.00 C ATOM 457 CG LYS A 59 5.560 -6.938 -2.804 1.00 0.00 C ATOM 458 CD LYS A 59 5.873 -8.078 -3.745 1.00 0.00 C ATOM 459 CE LYS A 59 6.978 -7.695 -4.715 1.00 0.00 C ATOM 460 NZ LYS A 59 7.333 -8.805 -5.625 1.00 0.00 N ATOM 0 H LYS A 59 6.125 -6.586 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 59 3.973 -5.281 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.749 -8.209 -1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.549 -7.532 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 59 5.254 -6.065 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.461 -6.660 -2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.175 -8.955 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.976 -8.353 -4.300 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.661 -6.833 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.862 -7.391 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 8.090 -8.498 -6.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.661 -9.619 -5.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.498 -9.080 -6.180 1.00 0.00 H new ATOM 474 N THR A 60 3.087 -7.296 1.087 1.00 0.00 N ATOM 475 CA THR A 60 2.000 -7.585 2.029 1.00 0.00 C ATOM 476 C THR A 60 1.515 -6.281 2.677 1.00 0.00 C ATOM 477 O THR A 60 0.333 -6.104 2.986 1.00 0.00 O ATOM 478 CB THR A 60 2.479 -8.571 3.113 1.00 0.00 C ATOM 479 OG1 THR A 60 2.866 -9.807 2.505 1.00 0.00 O ATOM 480 CG2 THR A 60 1.419 -8.838 4.170 1.00 0.00 C ATOM 0 H THR A 60 3.967 -7.760 1.312 1.00 0.00 H new ATOM 0 HA THR A 60 1.173 -8.043 1.486 1.00 0.00 H new ATOM 0 HB THR A 60 3.330 -8.109 3.613 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.666 -9.666 1.957 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.810 -9.539 4.908 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.153 -7.903 4.663 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.534 -9.264 3.698 1.00 0.00 H new ATOM 488 N HIS A 61 2.434 -5.380 2.840 1.00 0.00 N ATOM 489 CA HIS A 61 2.169 -4.078 3.355 1.00 0.00 C ATOM 490 C HIS A 61 1.201 -3.254 2.441 1.00 0.00 C ATOM 491 O HIS A 61 0.486 -2.381 2.935 1.00 0.00 O ATOM 492 CB HIS A 61 3.508 -3.345 3.671 1.00 0.00 C ATOM 493 CG HIS A 61 3.353 -1.912 3.975 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.869 -1.440 5.159 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.515 -0.840 3.185 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.729 -0.151 5.061 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.116 0.227 3.901 1.00 0.00 N ATOM 0 H HIS A 61 3.415 -5.537 2.611 1.00 0.00 H new ATOM 0 HA HIS A 61 1.628 -4.183 4.296 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.987 -3.835 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.179 -3.454 2.819 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.653 -2.003 5.982 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.892 -0.834 2.173 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.347 0.498 5.835 1.00 0.00 H new ATOM 505 N PHE A 62 1.170 -3.512 1.125 1.00 0.00 N ATOM 506 CA PHE A 62 0.251 -2.734 0.277 1.00 0.00 C ATOM 507 C PHE A 62 -0.969 -3.542 -0.097 1.00 0.00 C ATOM 508 O PHE A 62 -1.898 -2.999 -0.702 1.00 0.00 O ATOM 509 CB PHE A 62 0.853 -2.266 -1.037 1.00 0.00 C ATOM 510 CG PHE A 62 2.206 -1.700 -0.984 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.484 -0.564 -0.261 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.208 -2.320 -1.670 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.760 -0.062 -0.228 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.471 -1.843 -1.646 1.00 0.00 C ATOM 515 CZ PHE A 62 4.774 -0.717 -0.933 1.00 0.00 C ATOM 0 H PHE A 62 1.735 -4.212 0.644 1.00 0.00 H new ATOM 0 HA PHE A 62 0.007 -1.868 0.892 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.866 -3.112 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.188 -1.516 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.695 -0.065 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.988 -3.209 -2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.979 0.831 0.338 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.248 -2.355 -2.194 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.785 -0.338 -0.914 1.00 0.00 H new ATOM 525 N ARG A 63 -0.988 -4.842 0.227 1.00 0.00 N ATOM 526 CA ARG A 63 -2.126 -5.669 -0.168 1.00 0.00 C ATOM 527 C ARG A 63 -3.377 -5.250 0.593 1.00 0.00 C ATOM 528 O ARG A 63 -4.494 -5.597 0.221 1.00 0.00 O ATOM 529 CB ARG A 63 -1.861 -7.177 -0.032 1.00 0.00 C ATOM 530 CG ARG A 63 -1.774 -7.701 1.381 1.00 0.00 C ATOM 531 CD ARG A 63 -1.541 -9.201 1.390 1.00 0.00 C ATOM 532 NE ARG A 63 -1.553 -9.743 2.748 1.00 0.00 N ATOM 533 CZ ARG A 63 -1.303 -11.016 3.072 1.00 0.00 C ATOM 534 NH1 ARG A 63 -0.924 -11.892 2.138 1.00 0.00 N ATOM 535 NH2 ARG A 63 -1.407 -11.403 4.336 1.00 0.00 N ATOM 0 H ARG A 63 -0.254 -5.327 0.743 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.287 -5.496 -1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -2.654 -7.715 -0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -0.928 -7.411 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.963 -7.200 1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.695 -7.469 1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.311 -9.692 0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.584 -9.423 0.918 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.769 -9.099 3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.823 -11.592 1.168 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -0.735 -12.861 2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -1.676 -10.731 5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -1.218 -12.373 4.590 1.00 0.00 H new ATOM 549 N SER A 64 -3.164 -4.504 1.663 1.00 0.00 N ATOM 550 CA SER A 64 -4.221 -3.896 2.386 1.00 0.00 C ATOM 551 C SER A 64 -4.666 -2.657 1.599 1.00 0.00 C ATOM 552 O SER A 64 -3.945 -1.638 1.544 1.00 0.00 O ATOM 553 CB SER A 64 -3.729 -3.510 3.772 1.00 0.00 C ATOM 554 OG SER A 64 -3.190 -4.647 4.445 1.00 0.00 O ATOM 0 H SER A 64 -2.237 -4.313 2.042 1.00 0.00 H new ATOM 0 HA SER A 64 -5.062 -4.579 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.968 -2.733 3.691 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.551 -3.092 4.353 1.00 0.00 H new ATOM 0 HG SER A 64 -2.876 -4.382 5.335 1.00 0.00 H new ATOM 560 N LYS A 65 -5.824 -2.766 0.971 1.00 0.00 N ATOM 561 CA LYS A 65 -6.364 -1.736 0.096 1.00 0.00 C ATOM 562 C LYS A 65 -6.546 -0.401 0.814 1.00 0.00 C ATOM 563 O LYS A 65 -6.421 0.664 0.206 1.00 0.00 O ATOM 564 CB LYS A 65 -7.664 -2.218 -0.497 1.00 0.00 C ATOM 565 CG LYS A 65 -8.349 -1.254 -1.461 1.00 0.00 C ATOM 566 CD LYS A 65 -9.602 -1.871 -2.078 1.00 0.00 C ATOM 567 CE LYS A 65 -10.632 -2.256 -1.025 1.00 0.00 C ATOM 568 NZ LYS A 65 -11.830 -2.884 -1.627 1.00 0.00 N ATOM 0 H LYS A 65 -6.426 -3.585 1.055 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.645 -1.556 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.478 -3.156 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.354 -2.440 0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.616 -0.339 -0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.653 -0.974 -2.252 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.047 -1.163 -2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.325 -2.755 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.181 -2.945 -0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.929 -1.368 -0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.507 -3.131 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.276 -2.217 -2.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.550 -3.745 -2.138 1.00 0.00 H new ATOM 582 N ASP A 66 -6.779 -0.481 2.119 1.00 0.00 N ATOM 583 CA ASP A 66 -6.990 0.687 2.991 1.00 0.00 C ATOM 584 C ASP A 66 -5.841 1.679 2.884 1.00 0.00 C ATOM 585 O ASP A 66 -6.046 2.887 2.911 1.00 0.00 O ATOM 586 CB ASP A 66 -7.098 0.219 4.439 1.00 0.00 C ATOM 587 CG ASP A 66 -7.379 1.340 5.420 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.559 1.665 5.640 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.431 1.892 6.011 1.00 0.00 O ATOM 0 H ASP A 66 -6.829 -1.370 2.617 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.907 1.183 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.891 -0.525 4.513 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.169 -0.276 4.722 1.00 0.00 H new ATOM 594 N HIS A 67 -4.648 1.158 2.730 1.00 0.00 N ATOM 595 CA HIS A 67 -3.443 1.988 2.659 1.00 0.00 C ATOM 596 C HIS A 67 -3.433 2.823 1.442 1.00 0.00 C ATOM 597 O HIS A 67 -3.329 4.027 1.516 1.00 0.00 O ATOM 598 CB HIS A 67 -2.187 1.128 2.645 1.00 0.00 C ATOM 599 CG HIS A 67 -0.904 1.853 2.623 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.772 3.143 3.098 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.280 1.354 2.538 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.476 3.362 3.345 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.139 2.302 3.028 1.00 0.00 N ATOM 0 H HIS A 67 -4.472 0.156 2.650 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.453 2.625 3.543 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.202 0.485 3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.227 0.476 1.772 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.544 0.379 2.155 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.892 4.274 3.747 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.148 2.187 3.127 1.00 0.00 H new ATOM 611 N LYS A 68 -3.534 2.189 0.342 1.00 0.00 N ATOM 612 CA LYS A 68 -3.426 2.858 -0.902 1.00 0.00 C ATOM 613 C LYS A 68 -4.646 3.735 -1.124 1.00 0.00 C ATOM 614 O LYS A 68 -4.579 4.767 -1.798 1.00 0.00 O ATOM 615 CB LYS A 68 -3.148 1.864 -1.999 1.00 0.00 C ATOM 616 CG LYS A 68 -1.881 1.002 -1.720 1.00 0.00 C ATOM 617 CD LYS A 68 -1.542 0.132 -2.928 1.00 0.00 C ATOM 618 CE LYS A 68 -2.665 -0.845 -3.252 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.367 -1.678 -4.436 1.00 0.00 N ATOM 0 H LYS A 68 -3.695 1.184 0.272 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.574 3.538 -0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.010 1.208 -2.117 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.021 2.396 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.038 1.652 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.050 0.371 -0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.352 0.768 -3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.624 -0.421 -2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.839 -1.491 -2.392 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.587 -0.290 -3.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.161 -2.325 -4.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.227 -1.066 -5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.503 -2.230 -4.263 1.00 0.00 H new