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 -125:sc= -2.22! USER MOD Set 1.2: A 48 CYS SG : rot 144:sc= 0.189 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.37 K(o=-2,f=-3.8) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.303 K(o=-2,f=-4.5) USER MOD Single : A 43 HIS : no HD1:sc= -3.28! C(o=-3.3!,f=-4!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 80:sc= 1.25 USER MOD Single : A 57 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) 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+ 177:sc= 0 (180deg=-0.0141) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.484 -2.613 5.684 1.00 0.00 N ATOM 144 CA PRO A 38 16.555 -3.720 5.482 1.00 0.00 C ATOM 145 C PRO A 38 16.013 -3.728 4.058 1.00 0.00 C ATOM 146 O PRO A 38 15.503 -2.706 3.566 1.00 0.00 O ATOM 147 CB PRO A 38 15.435 -3.450 6.497 1.00 0.00 C ATOM 148 CG PRO A 38 16.065 -2.570 7.519 1.00 0.00 C ATOM 149 CD PRO A 38 17.048 -1.725 6.769 1.00 0.00 C ATOM 0 HA PRO A 38 17.025 -4.693 5.624 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.581 -2.963 6.026 1.00 0.00 H new ATOM 0 HB3 PRO A 38 15.070 -4.376 6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 38 15.319 -1.953 8.019 1.00 0.00 H new ATOM 0 HG3 PRO A 38 16.562 -3.158 8.291 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.588 -0.814 6.385 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.882 -1.419 7.400 1.00 0.00 H new ATOM 157 N GLY A 39 16.184 -4.857 3.382 1.00 0.00 N ATOM 158 CA GLY A 39 15.733 -4.980 2.011 1.00 0.00 C ATOM 159 C GLY A 39 16.620 -4.218 1.087 1.00 0.00 C ATOM 160 O GLY A 39 16.229 -3.861 -0.033 1.00 0.00 O ATOM 0 H GLY A 39 16.629 -5.693 3.762 1.00 0.00 H new ATOM 0 HA2 GLY A 39 15.718 -6.031 1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.711 -4.611 1.926 1.00 0.00 H new ATOM 164 N GLY A 40 17.807 -3.910 1.586 1.00 0.00 N ATOM 165 CA GLY A 40 18.767 -3.168 0.845 1.00 0.00 C ATOM 166 C GLY A 40 18.399 -1.720 0.755 1.00 0.00 C ATOM 167 O GLY A 40 19.086 -0.937 0.102 1.00 0.00 O ATOM 0 H GLY A 40 18.115 -4.177 2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.745 -3.266 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.853 -3.585 -0.159 1.00 0.00 H new ATOM 171 N GLY A 41 17.306 -1.361 1.424 1.00 0.00 N ATOM 172 CA GLY A 41 16.766 -0.039 1.313 1.00 0.00 C ATOM 173 C GLY A 41 16.062 0.146 -0.021 1.00 0.00 C ATOM 174 O GLY A 41 15.644 1.243 -0.365 1.00 0.00 O ATOM 0 H GLY A 41 16.787 -1.980 2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.065 0.142 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.566 0.695 1.412 1.00 0.00 H new ATOM 178 N LEU A 42 15.930 -0.944 -0.764 1.00 0.00 N ATOM 179 CA LEU A 42 15.328 -0.928 -2.073 1.00 0.00 C ATOM 180 C LEU A 42 13.846 -1.166 -1.964 1.00 0.00 C ATOM 181 O LEU A 42 13.082 -0.865 -2.873 1.00 0.00 O ATOM 182 CB LEU A 42 15.943 -2.035 -2.923 1.00 0.00 C ATOM 183 CG LEU A 42 17.456 -1.986 -3.132 1.00 0.00 C ATOM 184 CD1 LEU A 42 17.911 -3.164 -3.979 1.00 0.00 C ATOM 185 CD2 LEU A 42 17.870 -0.677 -3.780 1.00 0.00 C ATOM 0 H LEU A 42 16.243 -1.868 -0.465 1.00 0.00 H new ATOM 0 HA LEU A 42 15.506 0.044 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 42 15.695 -2.992 -2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 42 15.464 -2.017 -3.902 1.00 0.00 H new ATOM 0 HG LEU A 42 17.938 -2.050 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 42 18.991 -3.116 -4.119 1.00 0.00 H new ATOM 0 HD12 LEU A 42 17.652 -4.096 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 42 17.417 -3.126 -4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 42 18.951 -0.666 -3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.379 -0.579 -4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.578 0.155 -3.139 1.00 0.00 H new ATOM 197 N HIS A 43 13.441 -1.709 -0.847 1.00 0.00 N ATOM 198 CA HIS A 43 12.061 -2.032 -0.644 1.00 0.00 C ATOM 199 C HIS A 43 11.565 -1.292 0.555 1.00 0.00 C ATOM 200 O HIS A 43 11.786 -1.704 1.702 1.00 0.00 O ATOM 201 CB HIS A 43 11.845 -3.537 -0.461 1.00 0.00 C ATOM 202 CG HIS A 43 12.453 -4.400 -1.528 1.00 0.00 C ATOM 203 ND1 HIS A 43 11.838 -4.672 -2.726 1.00 0.00 N ATOM 204 CD2 HIS A 43 13.627 -5.070 -1.552 1.00 0.00 C ATOM 205 CE1 HIS A 43 12.602 -5.477 -3.438 1.00 0.00 C ATOM 206 NE2 HIS A 43 13.695 -5.729 -2.746 1.00 0.00 N ATOM 0 H HIS A 43 14.053 -1.936 -0.063 1.00 0.00 H new ATOM 0 HA HIS A 43 11.503 -1.734 -1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.257 -3.833 0.503 1.00 0.00 H new ATOM 0 HB3 HIS A 43 10.773 -3.733 -0.423 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.373 -5.082 -0.771 1.00 0.00 H new ATOM 0 HE1 HIS A 43 12.372 -5.864 -4.420 1.00 0.00 H new ATOM 0 HE2 HIS A 43 14.467 -6.321 -3.053 1.00 0.00 H new ATOM 215 N ARG A 44 10.960 -0.181 0.305 1.00 0.00 N ATOM 216 CA ARG A 44 10.429 0.655 1.334 1.00 0.00 C ATOM 217 C ARG A 44 9.100 1.154 0.888 1.00 0.00 C ATOM 218 O ARG A 44 8.855 1.298 -0.308 1.00 0.00 O ATOM 219 CB ARG A 44 11.289 1.889 1.509 1.00 0.00 C ATOM 220 CG ARG A 44 12.753 1.650 1.812 1.00 0.00 C ATOM 221 CD ARG A 44 13.522 2.957 1.728 1.00 0.00 C ATOM 222 NE ARG A 44 13.485 3.507 0.363 1.00 0.00 N ATOM 223 CZ ARG A 44 13.609 4.799 0.032 1.00 0.00 C ATOM 224 NH1 ARG A 44 13.739 5.730 0.972 1.00 0.00 N ATOM 225 NH2 ARG A 44 13.578 5.154 -1.249 1.00 0.00 N ATOM 0 H ARG A 44 10.816 0.181 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 44 10.381 0.078 2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.221 2.485 0.599 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.866 2.489 2.315 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.861 1.219 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.166 0.930 1.106 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.096 3.678 2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.557 2.794 2.030 1.00 0.00 H new ATOM 0 HE ARG A 44 13.353 2.844 -0.400 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.745 5.463 1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.833 6.711 0.709 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.460 4.444 -1.972 1.00 0.00 H new ATOM 0 HH22 ARG A 44 13.672 6.136 -1.508 1.00 0.00 H new ATOM 239 N CYS A 45 8.253 1.389 1.810 1.00 0.00 N ATOM 240 CA CYS A 45 7.032 2.078 1.522 1.00 0.00 C ATOM 241 C CYS A 45 7.290 3.524 1.873 1.00 0.00 C ATOM 242 O CYS A 45 7.525 3.842 3.042 1.00 0.00 O ATOM 243 CB CYS A 45 5.830 1.499 2.316 1.00 0.00 C ATOM 244 SG CYS A 45 4.253 2.451 2.137 1.00 0.00 S ATOM 0 H CYS A 45 8.372 1.117 2.786 1.00 0.00 H new ATOM 0 HA CYS A 45 6.755 1.964 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.658 0.473 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.096 1.458 3.372 1.00 0.00 H new ATOM 0 HG CYS A 45 3.809 2.780 3.314 1.00 0.00 H new ATOM 249 N LEU A 46 7.244 4.387 0.892 1.00 0.00 N ATOM 250 CA LEU A 46 7.599 5.795 1.071 1.00 0.00 C ATOM 251 C LEU A 46 6.603 6.498 1.954 1.00 0.00 C ATOM 252 O LEU A 46 6.958 7.383 2.733 1.00 0.00 O ATOM 253 CB LEU A 46 7.682 6.489 -0.285 1.00 0.00 C ATOM 254 CG LEU A 46 8.689 5.928 -1.273 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.658 6.707 -2.580 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.091 5.911 -0.688 1.00 0.00 C ATOM 0 H LEU A 46 6.961 4.147 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 46 8.573 5.841 1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.695 6.454 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.918 7.540 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 46 8.406 4.897 -1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.388 6.286 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.662 6.642 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.901 7.752 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.786 5.504 -1.422 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.390 6.927 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.104 5.290 0.208 1.00 0.00 H new ATOM 268 N ALA A 47 5.367 6.085 1.843 1.00 0.00 N ATOM 269 CA ALA A 47 4.293 6.646 2.635 1.00 0.00 C ATOM 270 C ALA A 47 4.442 6.292 4.114 1.00 0.00 C ATOM 271 O ALA A 47 3.917 6.984 4.975 1.00 0.00 O ATOM 272 CB ALA A 47 2.949 6.181 2.112 1.00 0.00 C ATOM 0 H ALA A 47 5.072 5.349 1.201 1.00 0.00 H new ATOM 0 HA ALA A 47 4.349 7.731 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.153 6.612 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.830 6.502 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.895 5.094 2.163 1.00 0.00 H new ATOM 278 N CYS A 48 5.163 5.218 4.407 1.00 0.00 N ATOM 279 CA CYS A 48 5.327 4.815 5.787 1.00 0.00 C ATOM 280 C CYS A 48 6.729 5.035 6.317 1.00 0.00 C ATOM 281 O CYS A 48 6.929 5.070 7.518 1.00 0.00 O ATOM 282 CB CYS A 48 4.816 3.393 6.033 1.00 0.00 C ATOM 283 SG CYS A 48 3.113 3.254 5.691 1.00 0.00 S ATOM 0 H CYS A 48 5.632 4.625 3.722 1.00 0.00 H new ATOM 0 HA CYS A 48 4.695 5.482 6.373 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.371 2.693 5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.003 3.113 7.070 1.00 0.00 H new ATOM 0 HG CYS A 48 2.869 2.088 5.171 1.00 0.00 H new ATOM 288 N ALA A 49 7.687 5.180 5.412 1.00 0.00 N ATOM 289 CA ALA A 49 9.095 5.448 5.749 1.00 0.00 C ATOM 290 C ALA A 49 9.751 4.262 6.494 1.00 0.00 C ATOM 291 O ALA A 49 10.744 4.427 7.212 1.00 0.00 O ATOM 292 CB ALA A 49 9.233 6.750 6.549 1.00 0.00 C ATOM 0 H ALA A 49 7.515 5.116 4.409 1.00 0.00 H new ATOM 0 HA ALA A 49 9.632 5.570 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.283 6.923 6.784 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.852 7.583 5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.662 6.671 7.474 1.00 0.00 H new ATOM 298 N ARG A 50 9.231 3.070 6.272 1.00 0.00 N ATOM 299 CA ARG A 50 9.810 1.872 6.862 1.00 0.00 C ATOM 300 C ARG A 50 10.577 1.107 5.830 1.00 0.00 C ATOM 301 O ARG A 50 10.254 1.140 4.631 1.00 0.00 O ATOM 302 CB ARG A 50 8.776 0.914 7.499 1.00 0.00 C ATOM 303 CG ARG A 50 8.282 1.228 8.917 1.00 0.00 C ATOM 304 CD ARG A 50 7.516 2.515 9.045 1.00 0.00 C ATOM 305 NE ARG A 50 7.018 2.695 10.421 1.00 0.00 N ATOM 306 CZ ARG A 50 6.376 3.778 10.881 1.00 0.00 C ATOM 307 NH1 ARG A 50 6.197 4.825 10.101 1.00 0.00 N ATOM 308 NH2 ARG A 50 5.933 3.807 12.135 1.00 0.00 N ATOM 0 H ARG A 50 8.411 2.903 5.689 1.00 0.00 H new ATOM 0 HA ARG A 50 10.458 2.232 7.661 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.906 0.877 6.843 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.210 -0.086 7.510 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.648 0.409 9.256 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.141 1.264 9.587 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.157 3.353 8.773 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.678 2.515 8.348 1.00 0.00 H new ATOM 0 HE ARG A 50 7.175 1.931 11.078 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.548 4.813 9.143 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.708 5.647 10.455 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.082 3.005 12.747 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.445 4.631 12.484 1.00 0.00 H new ATOM 322 N TYR A 51 11.576 0.436 6.296 1.00 0.00 N ATOM 323 CA TYR A 51 12.426 -0.374 5.520 1.00 0.00 C ATOM 324 C TYR A 51 12.073 -1.810 5.811 1.00 0.00 C ATOM 325 O TYR A 51 12.089 -2.233 6.971 1.00 0.00 O ATOM 326 CB TYR A 51 13.861 -0.118 5.945 1.00 0.00 C ATOM 327 CG TYR A 51 14.420 1.262 5.635 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.997 2.391 6.328 1.00 0.00 C ATOM 329 CD2 TYR A 51 15.379 1.426 4.649 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.517 3.635 6.045 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.904 2.671 4.364 1.00 0.00 C ATOM 332 CZ TYR A 51 15.468 3.769 5.066 1.00 0.00 C ATOM 333 OH TYR A 51 15.989 5.010 4.785 1.00 0.00 O ATOM 0 H TYR A 51 11.827 0.445 7.285 1.00 0.00 H new ATOM 0 HA TYR A 51 12.315 -0.158 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.934 -0.283 7.020 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.498 -0.861 5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.249 2.291 7.100 1.00 0.00 H new ATOM 0 HD2 TYR A 51 15.722 0.566 4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.177 4.502 6.592 1.00 0.00 H new ATOM 0 HE2 TYR A 51 16.653 2.781 3.594 1.00 0.00 H new ATOM 0 HH TYR A 51 16.652 4.932 4.067 1.00 0.00 H new ATOM 343 N PHE A 52 11.745 -2.549 4.800 1.00 0.00 N ATOM 344 CA PHE A 52 11.343 -3.916 4.989 1.00 0.00 C ATOM 345 C PHE A 52 12.357 -4.814 4.319 1.00 0.00 C ATOM 346 O PHE A 52 12.965 -4.425 3.325 1.00 0.00 O ATOM 347 CB PHE A 52 9.975 -4.170 4.371 1.00 0.00 C ATOM 348 CG PHE A 52 8.836 -3.274 4.843 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.742 -1.963 4.402 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.847 -3.757 5.686 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.699 -1.150 4.787 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.790 -2.944 6.070 1.00 0.00 C ATOM 353 CZ PHE A 52 6.722 -1.635 5.616 1.00 0.00 C ATOM 0 H PHE A 52 11.746 -2.233 3.830 1.00 0.00 H new ATOM 0 HA PHE A 52 11.286 -4.123 6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.065 -4.066 3.290 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.698 -5.206 4.569 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.502 -1.571 3.743 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.900 -4.774 6.047 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.651 -0.130 4.435 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.021 -3.330 6.722 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.901 -1.000 5.915 1.00 0.00 H new ATOM 363 N ILE A 53 12.511 -6.014 4.845 1.00 0.00 N ATOM 364 CA ILE A 53 13.499 -6.975 4.364 1.00 0.00 C ATOM 365 C ILE A 53 13.296 -7.371 2.914 1.00 0.00 C ATOM 366 O ILE A 53 14.260 -7.594 2.182 1.00 0.00 O ATOM 367 CB ILE A 53 13.538 -8.235 5.260 1.00 0.00 C ATOM 368 CG1 ILE A 53 13.917 -7.858 6.688 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.494 -9.303 4.712 1.00 0.00 C ATOM 370 CD1 ILE A 53 15.255 -7.177 6.782 1.00 0.00 C ATOM 0 H ILE A 53 11.951 -6.357 5.626 1.00 0.00 H new ATOM 0 HA ILE A 53 14.460 -6.464 4.422 1.00 0.00 H new ATOM 0 HB ILE A 53 12.538 -8.668 5.260 1.00 0.00 H new ATOM 0 HG12 ILE A 53 13.151 -7.200 7.099 1.00 0.00 H new ATOM 0 HG13 ILE A 53 13.929 -8.757 7.304 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.489 -10.170 5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.170 -9.605 3.716 1.00 0.00 H new ATOM 0 HG23 ILE A 53 15.503 -8.894 4.657 1.00 0.00 H new ATOM 0 HD11 ILE A 53 15.467 -6.934 7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 53 16.029 -7.842 6.399 1.00 0.00 H new ATOM 0 HD13 ILE A 53 15.239 -6.261 6.192 1.00 0.00 H new ATOM 382 N ASP A 54 12.076 -7.432 2.477 1.00 0.00 N ATOM 383 CA ASP A 54 11.840 -7.884 1.127 1.00 0.00 C ATOM 384 C ASP A 54 10.559 -7.274 0.594 1.00 0.00 C ATOM 385 O ASP A 54 9.737 -6.798 1.373 1.00 0.00 O ATOM 386 CB ASP A 54 11.778 -9.426 1.098 1.00 0.00 C ATOM 387 CG ASP A 54 11.644 -9.989 -0.287 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.672 -10.205 -0.954 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.514 -10.193 -0.734 1.00 0.00 O ATOM 0 H ASP A 54 11.244 -7.184 3.012 1.00 0.00 H new ATOM 0 HA ASP A 54 12.660 -7.562 0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.680 -9.828 1.560 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.934 -9.760 1.702 1.00 0.00 H new ATOM 394 N SER A 55 10.377 -7.300 -0.718 1.00 0.00 N ATOM 395 CA SER A 55 9.191 -6.760 -1.357 1.00 0.00 C ATOM 396 C SER A 55 7.969 -7.592 -0.981 1.00 0.00 C ATOM 397 O SER A 55 6.853 -7.099 -1.004 1.00 0.00 O ATOM 398 CB SER A 55 9.395 -6.719 -2.877 1.00 0.00 C ATOM 399 OG SER A 55 8.298 -6.125 -3.551 1.00 0.00 O ATOM 0 H SER A 55 11.052 -7.699 -1.370 1.00 0.00 H new ATOM 0 HA SER A 55 9.021 -5.741 -1.009 1.00 0.00 H new ATOM 0 HB2 SER A 55 10.304 -6.161 -3.105 1.00 0.00 H new ATOM 0 HB3 SER A 55 9.542 -7.733 -3.249 1.00 0.00 H new ATOM 0 HG SER A 55 8.471 -6.119 -4.516 1.00 0.00 H new ATOM 405 N THR A 56 8.191 -8.844 -0.606 1.00 0.00 N ATOM 406 CA THR A 56 7.128 -9.692 -0.134 1.00 0.00 C ATOM 407 C THR A 56 6.568 -9.116 1.184 1.00 0.00 C ATOM 408 O THR A 56 5.369 -9.192 1.453 1.00 0.00 O ATOM 409 CB THR A 56 7.639 -11.115 0.086 1.00 0.00 C ATOM 410 OG1 THR A 56 8.341 -11.552 -1.099 1.00 0.00 O ATOM 411 CG2 THR A 56 6.490 -12.077 0.369 1.00 0.00 C ATOM 0 H THR A 56 9.109 -9.289 -0.623 1.00 0.00 H new ATOM 0 HA THR A 56 6.336 -9.727 -0.882 1.00 0.00 H new ATOM 0 HB THR A 56 8.306 -11.113 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.245 -11.173 -1.102 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.885 -13.081 0.521 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.959 -11.756 1.265 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.803 -12.082 -0.477 1.00 0.00 H new ATOM 419 N ASN A 57 7.449 -8.489 1.979 1.00 0.00 N ATOM 420 CA ASN A 57 7.061 -7.846 3.196 1.00 0.00 C ATOM 421 C ASN A 57 6.270 -6.601 2.882 1.00 0.00 C ATOM 422 O ASN A 57 5.271 -6.319 3.525 1.00 0.00 O ATOM 423 CB ASN A 57 8.280 -7.515 4.060 1.00 0.00 C ATOM 424 CG ASN A 57 8.956 -8.725 4.674 1.00 0.00 C ATOM 425 OD1 ASN A 57 9.974 -9.236 4.026 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 8.578 -9.177 5.754 1.00 0.00 N flip ATOM 0 H ASN A 57 8.447 -8.426 1.776 1.00 0.00 H new ATOM 0 HA ASN A 57 6.433 -8.530 3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.007 -6.977 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.972 -6.841 4.859 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.782 -8.756 6.233 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.061 -9.973 6.171 1.00 0.00 H new ATOM 433 N LEU A 58 6.714 -5.870 1.866 1.00 0.00 N ATOM 434 CA LEU A 58 5.988 -4.700 1.383 1.00 0.00 C ATOM 435 C LEU A 58 4.642 -5.060 0.921 1.00 0.00 C ATOM 436 O LEU A 58 3.677 -4.470 1.333 1.00 0.00 O ATOM 437 CB LEU A 58 6.710 -3.997 0.256 1.00 0.00 C ATOM 438 CG LEU A 58 7.708 -2.956 0.638 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.075 -1.888 1.504 1.00 0.00 C ATOM 440 CD2 LEU A 58 8.899 -3.565 1.276 1.00 0.00 C ATOM 0 H LEU A 58 7.577 -6.068 1.359 1.00 0.00 H new ATOM 0 HA LEU A 58 5.920 -4.021 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.220 -4.752 -0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.963 -3.531 -0.387 1.00 0.00 H new ATOM 0 HG LEU A 58 8.053 -2.465 -0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.825 -1.142 1.768 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.264 -1.409 0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.680 -2.343 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.609 -2.782 1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.596 -4.102 2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.370 -4.259 0.580 1.00 0.00 H new ATOM 452 N LYS A 59 4.594 -6.009 0.051 1.00 0.00 N ATOM 453 CA LYS A 59 3.329 -6.512 -0.483 1.00 0.00 C ATOM 454 C LYS A 59 2.392 -6.948 0.661 1.00 0.00 C ATOM 455 O LYS A 59 1.201 -6.666 0.630 1.00 0.00 O ATOM 456 CB LYS A 59 3.559 -7.663 -1.464 1.00 0.00 C ATOM 457 CG LYS A 59 2.299 -8.091 -2.194 1.00 0.00 C ATOM 458 CD LYS A 59 2.563 -9.225 -3.157 1.00 0.00 C ATOM 459 CE LYS A 59 1.317 -9.558 -3.955 1.00 0.00 C ATOM 460 NZ LYS A 59 1.524 -10.698 -4.862 1.00 0.00 N ATOM 0 H LYS A 59 5.420 -6.474 -0.325 1.00 0.00 H new ATOM 0 HA LYS A 59 2.850 -5.700 -1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.310 -7.363 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.965 -8.517 -0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.546 -8.399 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.888 -7.241 -2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.371 -8.951 -3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.893 -10.106 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.499 -9.785 -3.271 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.015 -8.685 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.646 -10.889 -5.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.286 -10.474 -5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.786 -11.539 -4.309 1.00 0.00 H new ATOM 474 N THR A 60 2.952 -7.609 1.675 1.00 0.00 N ATOM 475 CA THR A 60 2.196 -7.975 2.863 1.00 0.00 C ATOM 476 C THR A 60 1.713 -6.701 3.598 1.00 0.00 C ATOM 477 O THR A 60 0.576 -6.623 4.071 1.00 0.00 O ATOM 478 CB THR A 60 3.043 -8.853 3.797 1.00 0.00 C ATOM 479 OG1 THR A 60 3.465 -10.042 3.083 1.00 0.00 O ATOM 480 CG2 THR A 60 2.266 -9.257 5.045 1.00 0.00 C ATOM 0 H THR A 60 3.929 -7.900 1.693 1.00 0.00 H new ATOM 0 HA THR A 60 1.324 -8.553 2.557 1.00 0.00 H new ATOM 0 HB THR A 60 3.910 -8.274 4.115 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.082 -9.790 2.364 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.897 -9.877 5.682 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.966 -8.363 5.592 1.00 0.00 H new ATOM 0 HG23 THR A 60 1.379 -9.820 4.755 1.00 0.00 H new ATOM 488 N HIS A 61 2.582 -5.707 3.658 1.00 0.00 N ATOM 489 CA HIS A 61 2.259 -4.402 4.218 1.00 0.00 C ATOM 490 C HIS A 61 1.170 -3.688 3.407 1.00 0.00 C ATOM 491 O HIS A 61 0.297 -3.035 3.971 1.00 0.00 O ATOM 492 CB HIS A 61 3.538 -3.516 4.351 1.00 0.00 C ATOM 493 CG HIS A 61 3.253 -2.052 4.582 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.593 -1.579 5.680 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.450 -0.973 3.780 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.394 -0.300 5.536 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.894 0.089 4.424 1.00 0.00 N ATOM 0 H HIS A 61 3.540 -5.782 3.317 1.00 0.00 H new ATOM 0 HA HIS A 61 1.859 -4.567 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.143 -3.892 5.176 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.135 -3.620 3.445 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.303 -2.137 6.483 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.949 -0.961 2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.885 0.335 6.246 1.00 0.00 H new ATOM 505 N PHE A 62 1.214 -3.816 2.102 1.00 0.00 N ATOM 506 CA PHE A 62 0.243 -3.146 1.280 1.00 0.00 C ATOM 507 C PHE A 62 -1.014 -3.990 1.120 1.00 0.00 C ATOM 508 O PHE A 62 -1.833 -3.711 0.260 1.00 0.00 O ATOM 509 CB PHE A 62 0.760 -2.776 -0.115 1.00 0.00 C ATOM 510 CG PHE A 62 2.046 -2.015 -0.196 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.186 -0.786 0.407 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.102 -2.523 -0.925 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.364 -0.084 0.293 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.281 -1.830 -1.041 1.00 0.00 C ATOM 515 CZ PHE A 62 4.417 -0.610 -0.434 1.00 0.00 C ATOM 0 H PHE A 62 1.903 -4.371 1.595 1.00 0.00 H new ATOM 0 HA PHE A 62 0.020 -2.219 1.808 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.878 -3.697 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.010 -2.189 -0.614 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.366 -0.370 0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.999 -3.481 -1.412 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.467 0.879 0.772 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.100 -2.246 -1.610 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.343 -0.061 -0.522 1.00 0.00 H new ATOM 525 N ARG A 63 -1.186 -5.024 1.942 1.00 0.00 N ATOM 526 CA ARG A 63 -2.435 -5.761 1.904 1.00 0.00 C ATOM 527 C ARG A 63 -3.534 -4.900 2.477 1.00 0.00 C ATOM 528 O ARG A 63 -4.717 -5.172 2.301 1.00 0.00 O ATOM 529 CB ARG A 63 -2.371 -7.112 2.613 1.00 0.00 C ATOM 530 CG ARG A 63 -1.394 -8.107 2.007 1.00 0.00 C ATOM 531 CD ARG A 63 -1.612 -8.292 0.506 1.00 0.00 C ATOM 532 NE ARG A 63 -2.997 -8.631 0.159 1.00 0.00 N ATOM 533 CZ ARG A 63 -3.384 -9.172 -0.995 1.00 0.00 C ATOM 534 NH1 ARG A 63 -2.478 -9.596 -1.878 1.00 0.00 N ATOM 535 NH2 ARG A 63 -4.677 -9.319 -1.246 1.00 0.00 N ATOM 0 H ARG A 63 -0.499 -5.357 2.618 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.645 -5.994 0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -2.099 -6.946 3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.367 -7.555 2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.374 -7.766 2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.500 -9.069 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.329 -7.375 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.951 -9.079 0.144 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.718 -8.438 0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.483 -9.507 -1.671 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.780 -10.010 -2.760 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -5.367 -9.019 -0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.982 -9.732 -2.127 1.00 0.00 H new ATOM 549 N SER A 64 -3.121 -3.864 3.180 1.00 0.00 N ATOM 550 CA SER A 64 -4.002 -2.865 3.646 1.00 0.00 C ATOM 551 C SER A 64 -4.456 -2.041 2.433 1.00 0.00 C ATOM 552 O SER A 64 -3.730 -1.158 1.935 1.00 0.00 O ATOM 553 CB SER A 64 -3.281 -2.009 4.674 1.00 0.00 C ATOM 554 OG SER A 64 -2.775 -2.832 5.719 1.00 0.00 O ATOM 0 H SER A 64 -2.146 -3.710 3.436 1.00 0.00 H new ATOM 0 HA SER A 64 -4.879 -3.293 4.131 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.464 -1.465 4.199 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.964 -1.264 5.084 1.00 0.00 H new ATOM 0 HG SER A 64 -2.310 -2.275 6.378 1.00 0.00 H new ATOM 560 N LYS A 65 -5.623 -2.378 1.938 1.00 0.00 N ATOM 561 CA LYS A 65 -6.147 -1.817 0.726 1.00 0.00 C ATOM 562 C LYS A 65 -6.499 -0.348 0.887 1.00 0.00 C ATOM 563 O LYS A 65 -6.313 0.440 -0.034 1.00 0.00 O ATOM 564 CB LYS A 65 -7.315 -2.640 0.272 1.00 0.00 C ATOM 565 CG LYS A 65 -7.914 -2.263 -1.066 1.00 0.00 C ATOM 566 CD LYS A 65 -9.011 -3.242 -1.432 1.00 0.00 C ATOM 567 CE LYS A 65 -9.627 -2.929 -2.774 1.00 0.00 C ATOM 568 NZ LYS A 65 -10.678 -3.904 -3.123 1.00 0.00 N ATOM 0 H LYS A 65 -6.241 -3.061 2.376 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.378 -1.849 -0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.003 -3.683 0.227 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.097 -2.574 1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.317 -1.251 -1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.141 -2.265 -1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.604 -4.253 -1.448 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.785 -3.222 -0.665 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.051 -1.925 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.853 -2.935 -3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.082 -3.662 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.267 -4.858 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.427 -3.880 -2.402 1.00 0.00 H new ATOM 582 N ASP A 66 -6.962 0.018 2.082 1.00 0.00 N ATOM 583 CA ASP A 66 -7.301 1.420 2.427 1.00 0.00 C ATOM 584 C ASP A 66 -6.071 2.300 2.269 1.00 0.00 C ATOM 585 O ASP A 66 -6.153 3.469 1.895 1.00 0.00 O ATOM 586 CB ASP A 66 -7.796 1.482 3.877 1.00 0.00 C ATOM 587 CG ASP A 66 -8.237 2.868 4.332 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.427 3.216 4.141 1.00 0.00 O ATOM 589 OD2 ASP A 66 -7.417 3.609 4.910 1.00 0.00 O ATOM 0 H ASP A 66 -7.117 -0.640 2.846 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.085 1.778 1.759 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.632 0.792 3.993 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -7.000 1.133 4.535 1.00 0.00 H new ATOM 594 N HIS A 67 -4.931 1.702 2.525 1.00 0.00 N ATOM 595 CA HIS A 67 -3.643 2.371 2.424 1.00 0.00 C ATOM 596 C HIS A 67 -3.318 2.670 1.003 1.00 0.00 C ATOM 597 O HIS A 67 -3.058 3.808 0.650 1.00 0.00 O ATOM 598 CB HIS A 67 -2.547 1.499 3.032 1.00 0.00 C ATOM 599 CG HIS A 67 -1.202 2.049 3.055 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.957 3.304 3.553 1.00 0.00 N ATOM 601 CD2 HIS A 67 -0.046 1.408 2.980 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.290 3.409 3.828 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.888 2.286 3.502 1.00 0.00 N ATOM 0 H HIS A 67 -4.865 0.726 2.813 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.701 3.310 2.975 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.833 1.261 4.057 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.519 0.558 2.482 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.130 0.415 2.595 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.770 4.277 4.257 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.883 2.092 3.616 1.00 0.00 H new ATOM 611 N LYS A 68 -3.339 1.654 0.189 1.00 0.00 N ATOM 612 CA LYS A 68 -3.021 1.814 -1.210 1.00 0.00 C ATOM 613 C LYS A 68 -4.032 2.736 -1.863 1.00 0.00 C ATOM 614 O LYS A 68 -3.706 3.489 -2.768 1.00 0.00 O ATOM 615 CB LYS A 68 -2.983 0.478 -1.901 1.00 0.00 C ATOM 616 CG LYS A 68 -1.977 -0.511 -1.312 1.00 0.00 C ATOM 617 CD LYS A 68 -1.978 -1.814 -2.134 1.00 0.00 C ATOM 618 CE LYS A 68 -1.598 -1.593 -3.606 1.00 0.00 C ATOM 619 NZ LYS A 68 -0.242 -1.012 -3.772 1.00 0.00 N ATOM 0 H LYS A 68 -3.573 0.701 0.466 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.032 2.262 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.977 0.033 -1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -2.747 0.634 -2.954 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -0.979 -0.072 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.230 -0.726 -0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.280 -2.521 -1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.967 -2.268 -2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.647 -2.545 -4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -2.330 -0.932 -4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.020 -0.932 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.213 -0.068 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.458 -1.628 -3.312 1.00 0.00 H new