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= -2.89! USER MOD Set 1.2: A 48 CYS SG : rot 138:sc= 0.307 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.1 K(o=-2.6,f=-5) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.0815 K(o=-2.6,f=-6.4) USER MOD Single : A 43 HIS : no HD1:sc= -0.843 K(o=-0.84,f=-1.7!) 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 84:sc= 0.928 USER MOD Single : A 57 ASN : amide:sc= -0.0966 K(o=-0.097,f=-1.5!) USER MOD Single : A 59 LYS NZ :NH3+ -167:sc=-0.00891 (180deg=-0.217) USER MOD Single : A 60 THR OG1 : rot 68:sc= 1.23 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 166:sc= 0.579 (180deg=0.424) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.137 -2.068 7.168 1.00 0.00 N ATOM 144 CA PRO A 38 16.200 -3.178 6.942 1.00 0.00 C ATOM 145 C PRO A 38 16.048 -3.468 5.451 1.00 0.00 C ATOM 146 O PRO A 38 15.666 -2.583 4.670 1.00 0.00 O ATOM 147 CB PRO A 38 14.879 -2.665 7.524 1.00 0.00 C ATOM 148 CG PRO A 38 15.269 -1.553 8.435 1.00 0.00 C ATOM 149 CD PRO A 38 16.482 -0.926 7.817 1.00 0.00 C ATOM 0 HA PRO A 38 16.535 -4.108 7.400 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.210 -2.316 6.738 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.353 -3.452 8.064 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.462 -0.828 8.535 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.488 -1.926 9.436 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.216 -0.150 7.100 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.124 -0.462 8.565 1.00 0.00 H new ATOM 157 N GLY A 39 16.390 -4.686 5.056 1.00 0.00 N ATOM 158 CA GLY A 39 16.326 -5.069 3.661 1.00 0.00 C ATOM 159 C GLY A 39 17.318 -4.294 2.834 1.00 0.00 C ATOM 160 O GLY A 39 17.086 -4.026 1.648 1.00 0.00 O ATOM 0 H GLY A 39 16.714 -5.422 5.684 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.525 -6.136 3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.319 -4.897 3.280 1.00 0.00 H new ATOM 164 N GLY A 40 18.407 -3.879 3.480 1.00 0.00 N ATOM 165 CA GLY A 40 19.429 -3.089 2.825 1.00 0.00 C ATOM 166 C GLY A 40 18.944 -1.690 2.515 1.00 0.00 C ATOM 167 O GLY A 40 19.618 -0.929 1.836 1.00 0.00 O ATOM 0 H GLY A 40 18.598 -4.082 4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.311 -3.035 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.733 -3.581 1.901 1.00 0.00 H new ATOM 171 N GLY A 41 17.756 -1.362 3.017 1.00 0.00 N ATOM 172 CA GLY A 41 17.146 -0.087 2.752 1.00 0.00 C ATOM 173 C GLY A 41 16.539 -0.042 1.363 1.00 0.00 C ATOM 174 O GLY A 41 16.013 0.980 0.935 1.00 0.00 O ATOM 0 H GLY A 41 17.202 -1.977 3.614 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.373 0.110 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.891 0.702 2.851 1.00 0.00 H new ATOM 178 N LEU A 42 16.588 -1.166 0.672 1.00 0.00 N ATOM 179 CA LEU A 42 16.149 -1.249 -0.690 1.00 0.00 C ATOM 180 C LEU A 42 14.662 -1.505 -0.786 1.00 0.00 C ATOM 181 O LEU A 42 14.027 -1.153 -1.773 1.00 0.00 O ATOM 182 CB LEU A 42 16.913 -2.356 -1.402 1.00 0.00 C ATOM 183 CG LEU A 42 18.440 -2.240 -1.404 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.058 -3.380 -2.174 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.887 -0.918 -1.979 1.00 0.00 C ATOM 0 H LEU A 42 16.937 -2.046 1.051 1.00 0.00 H new ATOM 0 HA LEU A 42 16.349 -0.290 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.644 -3.307 -0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.572 -2.395 -2.437 1.00 0.00 H new ATOM 0 HG LEU A 42 18.778 -2.291 -0.369 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.143 -3.280 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.777 -4.326 -1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.701 -3.359 -3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.976 -0.865 -1.967 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.531 -0.828 -3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.478 -0.104 -1.381 1.00 0.00 H new ATOM 197 N HIS A 43 14.107 -2.080 0.238 1.00 0.00 N ATOM 198 CA HIS A 43 12.714 -2.436 0.223 1.00 0.00 C ATOM 199 C HIS A 43 11.989 -1.535 1.154 1.00 0.00 C ATOM 200 O HIS A 43 11.992 -1.742 2.373 1.00 0.00 O ATOM 201 CB HIS A 43 12.472 -3.885 0.651 1.00 0.00 C ATOM 202 CG HIS A 43 13.299 -4.913 -0.050 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.919 -5.514 -1.217 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.478 -5.474 0.289 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.814 -6.404 -1.560 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.774 -6.398 -0.664 1.00 0.00 N ATOM 0 H HIS A 43 14.598 -2.315 1.101 1.00 0.00 H new ATOM 0 HA HIS A 43 12.354 -2.333 -0.801 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.658 -3.964 1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.420 -4.121 0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 43 15.076 -5.234 1.156 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.771 -7.038 -2.434 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.605 -6.989 -0.680 1.00 0.00 H new ATOM 215 N ARG A 44 11.427 -0.519 0.615 1.00 0.00 N ATOM 216 CA ARG A 44 10.706 0.425 1.382 1.00 0.00 C ATOM 217 C ARG A 44 9.465 0.868 0.696 1.00 0.00 C ATOM 218 O ARG A 44 9.369 0.886 -0.539 1.00 0.00 O ATOM 219 CB ARG A 44 11.527 1.673 1.725 1.00 0.00 C ATOM 220 CG ARG A 44 12.006 2.535 0.540 1.00 0.00 C ATOM 221 CD ARG A 44 13.091 1.873 -0.294 1.00 0.00 C ATOM 222 NE ARG A 44 13.400 2.655 -1.493 1.00 0.00 N ATOM 223 CZ ARG A 44 14.628 2.877 -1.980 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.704 2.449 -1.326 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.774 3.537 -3.119 1.00 0.00 N ATOM 0 H ARG A 44 11.455 -0.317 -0.384 1.00 0.00 H new ATOM 0 HA ARG A 44 10.458 -0.101 2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.929 2.303 2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.403 1.359 2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.154 2.762 -0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.381 3.485 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.993 1.756 0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.769 0.873 -0.584 1.00 0.00 H new ATOM 0 HE ARG A 44 12.615 3.065 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.599 1.946 -0.445 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.634 2.623 -1.706 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.953 3.874 -3.622 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.707 3.708 -3.493 1.00 0.00 H new ATOM 239 N CYS A 45 8.524 1.197 1.486 1.00 0.00 N ATOM 240 CA CYS A 45 7.328 1.824 1.026 1.00 0.00 C ATOM 241 C CYS A 45 7.518 3.307 1.229 1.00 0.00 C ATOM 242 O CYS A 45 7.657 3.750 2.365 1.00 0.00 O ATOM 243 CB CYS A 45 6.095 1.296 1.794 1.00 0.00 C ATOM 244 SG CYS A 45 4.543 2.246 1.526 1.00 0.00 S ATOM 0 H CYS A 45 8.552 1.040 2.494 1.00 0.00 H new ATOM 0 HA CYS A 45 7.144 1.602 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.923 0.259 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.323 1.296 2.860 1.00 0.00 H new ATOM 0 HG CYS A 45 4.059 2.619 2.673 1.00 0.00 H new ATOM 249 N LEU A 46 7.521 4.070 0.151 1.00 0.00 N ATOM 250 CA LEU A 46 7.785 5.509 0.223 1.00 0.00 C ATOM 251 C LEU A 46 6.717 6.215 1.023 1.00 0.00 C ATOM 252 O LEU A 46 7.002 7.133 1.791 1.00 0.00 O ATOM 253 CB LEU A 46 7.896 6.118 -1.177 1.00 0.00 C ATOM 254 CG LEU A 46 9.024 5.599 -2.054 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.016 6.290 -3.410 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.378 5.765 -1.370 1.00 0.00 C ATOM 0 H LEU A 46 7.344 3.722 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 46 8.740 5.646 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.954 5.950 -1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.014 7.196 -1.072 1.00 0.00 H new ATOM 0 HG LEU A 46 8.859 4.533 -2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.832 5.903 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.066 6.099 -3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.144 7.364 -3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.164 5.385 -2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.555 6.821 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.383 5.208 -0.433 1.00 0.00 H new ATOM 268 N ALA A 47 5.497 5.745 0.875 1.00 0.00 N ATOM 269 CA ALA A 47 4.359 6.299 1.587 1.00 0.00 C ATOM 270 C ALA A 47 4.463 6.071 3.102 1.00 0.00 C ATOM 271 O ALA A 47 3.781 6.738 3.881 1.00 0.00 O ATOM 272 CB ALA A 47 3.067 5.714 1.048 1.00 0.00 C ATOM 0 H ALA A 47 5.263 4.967 0.258 1.00 0.00 H new ATOM 0 HA ALA A 47 4.359 7.376 1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.222 6.138 1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.974 5.952 -0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.076 4.632 1.178 1.00 0.00 H new ATOM 278 N CYS A 48 5.303 5.130 3.520 1.00 0.00 N ATOM 279 CA CYS A 48 5.482 4.869 4.937 1.00 0.00 C ATOM 280 C CYS A 48 6.865 5.243 5.438 1.00 0.00 C ATOM 281 O CYS A 48 7.077 5.344 6.641 1.00 0.00 O ATOM 282 CB CYS A 48 5.098 3.422 5.317 1.00 0.00 C ATOM 283 SG CYS A 48 3.404 3.106 5.088 1.00 0.00 S ATOM 0 H CYS A 48 5.864 4.543 2.903 1.00 0.00 H new ATOM 0 HA CYS A 48 4.785 5.529 5.454 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.680 2.724 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.361 3.240 6.359 1.00 0.00 H new ATOM 0 HG CYS A 48 3.251 1.937 4.541 1.00 0.00 H new ATOM 288 N ALA A 49 7.809 5.431 4.505 1.00 0.00 N ATOM 289 CA ALA A 49 9.211 5.773 4.823 1.00 0.00 C ATOM 290 C ALA A 49 9.853 4.681 5.689 1.00 0.00 C ATOM 291 O ALA A 49 10.891 4.889 6.318 1.00 0.00 O ATOM 292 CB ALA A 49 9.299 7.143 5.503 1.00 0.00 C ATOM 0 H ALA A 49 7.626 5.351 3.505 1.00 0.00 H new ATOM 0 HA ALA A 49 9.769 5.831 3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.341 7.372 5.727 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.895 7.906 4.838 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.724 7.127 6.429 1.00 0.00 H new ATOM 298 N ARG A 50 9.243 3.520 5.679 1.00 0.00 N ATOM 299 CA ARG A 50 9.688 2.410 6.467 1.00 0.00 C ATOM 300 C ARG A 50 10.341 1.411 5.576 1.00 0.00 C ATOM 301 O ARG A 50 9.888 1.182 4.440 1.00 0.00 O ATOM 302 CB ARG A 50 8.518 1.756 7.203 1.00 0.00 C ATOM 303 CG ARG A 50 7.789 2.693 8.142 1.00 0.00 C ATOM 304 CD ARG A 50 6.567 2.046 8.766 1.00 0.00 C ATOM 305 NE ARG A 50 5.858 2.995 9.625 1.00 0.00 N ATOM 306 CZ ARG A 50 4.569 2.922 9.975 1.00 0.00 C ATOM 307 NH1 ARG A 50 3.812 1.912 9.563 1.00 0.00 N ATOM 308 NH2 ARG A 50 4.043 3.864 10.742 1.00 0.00 N ATOM 0 H ARG A 50 8.416 3.324 5.116 1.00 0.00 H new ATOM 0 HA ARG A 50 10.399 2.771 7.211 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.811 1.368 6.470 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.889 0.903 7.771 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.469 3.016 8.930 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.486 3.587 7.597 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.899 1.689 7.982 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.868 1.176 9.349 1.00 0.00 H new ATOM 0 HE ARG A 50 6.394 3.782 9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.212 1.182 8.974 1.00 0.00 H new ATOM 0 HH12 ARG A 50 2.830 1.866 9.836 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.620 4.641 11.063 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.061 3.813 11.011 1.00 0.00 H new ATOM 322 N TYR A 51 11.372 0.831 6.071 1.00 0.00 N ATOM 323 CA TYR A 51 12.129 -0.122 5.383 1.00 0.00 C ATOM 324 C TYR A 51 11.809 -1.469 5.957 1.00 0.00 C ATOM 325 O TYR A 51 11.678 -1.614 7.176 1.00 0.00 O ATOM 326 CB TYR A 51 13.596 0.192 5.582 1.00 0.00 C ATOM 327 CG TYR A 51 14.004 1.557 5.093 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.356 1.762 3.772 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.025 2.643 5.954 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.715 3.011 3.322 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.384 3.891 5.512 1.00 0.00 C ATOM 332 CZ TYR A 51 14.726 4.071 4.199 1.00 0.00 C ATOM 333 OH TYR A 51 15.077 5.320 3.751 1.00 0.00 O ATOM 0 H TYR A 51 11.719 1.024 7.011 1.00 0.00 H new ATOM 0 HA TYR A 51 11.902 -0.112 4.317 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.833 0.112 6.643 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.191 -0.560 5.065 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.349 0.930 3.084 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.754 2.504 6.990 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.986 3.159 2.287 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.397 4.727 6.196 1.00 0.00 H new ATOM 0 HH TYR A 51 15.033 5.958 4.494 1.00 0.00 H new ATOM 343 N PHE A 52 11.671 -2.434 5.109 1.00 0.00 N ATOM 344 CA PHE A 52 11.308 -3.764 5.523 1.00 0.00 C ATOM 345 C PHE A 52 12.390 -4.705 5.047 1.00 0.00 C ATOM 346 O PHE A 52 13.068 -4.418 4.054 1.00 0.00 O ATOM 347 CB PHE A 52 9.972 -4.169 4.895 1.00 0.00 C ATOM 348 CG PHE A 52 8.820 -3.198 5.118 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.752 -2.016 4.399 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.802 -3.480 6.005 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.709 -1.140 4.554 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.745 -2.592 6.167 1.00 0.00 C ATOM 353 CZ PHE A 52 6.707 -1.419 5.432 1.00 0.00 C ATOM 0 H PHE A 52 11.806 -2.330 4.103 1.00 0.00 H new ATOM 0 HA PHE A 52 11.206 -3.803 6.607 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.118 -4.292 3.822 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.685 -5.143 5.291 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.540 -1.779 3.699 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.826 -4.396 6.577 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.682 -0.227 3.978 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.953 -2.817 6.866 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.886 -0.728 5.555 1.00 0.00 H new ATOM 363 N ILE A 53 12.543 -5.823 5.717 1.00 0.00 N ATOM 364 CA ILE A 53 13.602 -6.747 5.409 1.00 0.00 C ATOM 365 C ILE A 53 13.419 -7.476 4.076 1.00 0.00 C ATOM 366 O ILE A 53 14.393 -7.975 3.499 1.00 0.00 O ATOM 367 CB ILE A 53 13.811 -7.768 6.537 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.545 -8.608 6.783 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.264 -7.066 7.809 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.703 -9.673 7.854 1.00 0.00 C ATOM 0 H ILE A 53 11.939 -6.114 6.486 1.00 0.00 H new ATOM 0 HA ILE A 53 14.494 -6.128 5.313 1.00 0.00 H new ATOM 0 HB ILE A 53 14.596 -8.457 6.227 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.730 -7.942 7.066 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.254 -9.088 5.849 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.408 -7.803 8.600 1.00 0.00 H new ATOM 0 HG22 ILE A 53 15.203 -6.545 7.623 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.506 -6.346 8.117 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.766 -10.219 7.965 1.00 0.00 H new ATOM 0 HD12 ILE A 53 13.494 -10.365 7.565 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.962 -9.201 8.802 1.00 0.00 H new ATOM 382 N ASP A 54 12.196 -7.545 3.571 1.00 0.00 N ATOM 383 CA ASP A 54 11.965 -8.279 2.328 1.00 0.00 C ATOM 384 C ASP A 54 10.823 -7.675 1.516 1.00 0.00 C ATOM 385 O ASP A 54 9.919 -7.059 2.073 1.00 0.00 O ATOM 386 CB ASP A 54 11.691 -9.755 2.635 1.00 0.00 C ATOM 387 CG ASP A 54 11.477 -10.578 1.400 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.447 -10.918 0.735 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.326 -10.886 1.088 1.00 0.00 O ATOM 0 H ASP A 54 11.368 -7.117 3.985 1.00 0.00 H new ATOM 0 HA ASP A 54 12.867 -8.202 1.720 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.529 -10.165 3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.811 -9.831 3.273 1.00 0.00 H new ATOM 394 N SER A 55 10.872 -7.869 0.201 1.00 0.00 N ATOM 395 CA SER A 55 9.869 -7.353 -0.735 1.00 0.00 C ATOM 396 C SER A 55 8.507 -8.023 -0.527 1.00 0.00 C ATOM 397 O SER A 55 7.473 -7.425 -0.812 1.00 0.00 O ATOM 398 CB SER A 55 10.375 -7.547 -2.184 1.00 0.00 C ATOM 399 OG SER A 55 9.441 -7.092 -3.142 1.00 0.00 O ATOM 0 H SER A 55 11.618 -8.396 -0.254 1.00 0.00 H new ATOM 0 HA SER A 55 9.727 -6.289 -0.546 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.315 -7.011 -2.313 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.584 -8.603 -2.356 1.00 0.00 H new ATOM 0 HG SER A 55 9.801 -7.232 -4.042 1.00 0.00 H new ATOM 405 N THR A 56 8.497 -9.240 -0.003 1.00 0.00 N ATOM 406 CA THR A 56 7.256 -9.934 0.254 1.00 0.00 C ATOM 407 C THR A 56 6.535 -9.260 1.430 1.00 0.00 C ATOM 408 O THR A 56 5.307 -9.240 1.504 1.00 0.00 O ATOM 409 CB THR A 56 7.515 -11.404 0.559 1.00 0.00 C ATOM 410 OG1 THR A 56 8.389 -11.931 -0.460 1.00 0.00 O ATOM 411 CG2 THR A 56 6.219 -12.205 0.573 1.00 0.00 C ATOM 0 H THR A 56 9.336 -9.762 0.250 1.00 0.00 H new ATOM 0 HA THR A 56 6.626 -9.883 -0.634 1.00 0.00 H new ATOM 0 HB THR A 56 7.971 -11.485 1.546 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.320 -11.726 -0.231 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.439 -13.250 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.553 -11.805 1.337 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.737 -12.134 -0.402 1.00 0.00 H new ATOM 419 N ASN A 57 7.320 -8.689 2.334 1.00 0.00 N ATOM 420 CA ASN A 57 6.809 -7.935 3.429 1.00 0.00 C ATOM 421 C ASN A 57 6.149 -6.674 2.918 1.00 0.00 C ATOM 422 O ASN A 57 5.073 -6.324 3.350 1.00 0.00 O ATOM 423 CB ASN A 57 7.925 -7.660 4.428 1.00 0.00 C ATOM 424 CG ASN A 57 8.290 -8.892 5.228 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.455 -9.763 5.457 1.00 0.00 O ATOM 426 ND2 ASN A 57 9.512 -8.974 5.661 1.00 0.00 N ATOM 0 H ASN A 57 8.338 -8.748 2.311 1.00 0.00 H new ATOM 0 HA ASN A 57 6.042 -8.503 3.956 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.806 -7.299 3.897 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.615 -6.866 5.107 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.805 -9.782 6.211 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.178 -8.231 5.451 1.00 0.00 H new ATOM 433 N LEU A 58 6.803 -6.013 1.967 1.00 0.00 N ATOM 434 CA LEU A 58 6.214 -4.872 1.253 1.00 0.00 C ATOM 435 C LEU A 58 4.953 -5.267 0.562 1.00 0.00 C ATOM 436 O LEU A 58 3.926 -4.627 0.706 1.00 0.00 O ATOM 437 CB LEU A 58 7.178 -4.316 0.217 1.00 0.00 C ATOM 438 CG LEU A 58 8.153 -3.284 0.683 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.439 -2.114 1.320 1.00 0.00 C ATOM 440 CD2 LEU A 58 9.186 -3.876 1.578 1.00 0.00 C ATOM 0 H LEU A 58 7.750 -6.247 1.667 1.00 0.00 H new ATOM 0 HA LEU A 58 6.000 -4.107 1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.741 -5.149 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.592 -3.886 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 58 8.682 -2.899 -0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 58 8.171 -1.377 1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.768 -1.658 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.862 -2.462 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.879 -3.098 1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.703 -4.314 2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.733 -4.650 1.040 1.00 0.00 H new ATOM 452 N LYS A 59 5.056 -6.311 -0.180 1.00 0.00 N ATOM 453 CA LYS A 59 3.925 -6.893 -0.911 1.00 0.00 C ATOM 454 C LYS A 59 2.727 -7.174 0.022 1.00 0.00 C ATOM 455 O LYS A 59 1.592 -6.851 -0.322 1.00 0.00 O ATOM 456 CB LYS A 59 4.390 -8.182 -1.597 1.00 0.00 C ATOM 457 CG LYS A 59 3.328 -8.951 -2.361 1.00 0.00 C ATOM 458 CD LYS A 59 3.931 -10.215 -2.955 1.00 0.00 C ATOM 459 CE LYS A 59 2.900 -11.070 -3.671 1.00 0.00 C ATOM 460 NZ LYS A 59 1.825 -11.522 -2.761 1.00 0.00 N ATOM 0 H LYS A 59 5.933 -6.814 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 59 3.584 -6.177 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.196 -7.932 -2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.812 -8.841 -0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.504 -9.209 -1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.915 -8.327 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.721 -9.943 -3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.395 -10.800 -2.161 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.464 -10.501 -4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.391 -11.938 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.271 -12.271 -3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.245 -11.893 -1.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.202 -10.721 -2.534 1.00 0.00 H new ATOM 474 N THR A 60 2.991 -7.729 1.197 1.00 0.00 N ATOM 475 CA THR A 60 1.949 -7.979 2.185 1.00 0.00 C ATOM 476 C THR A 60 1.479 -6.644 2.805 1.00 0.00 C ATOM 477 O THR A 60 0.304 -6.460 3.156 1.00 0.00 O ATOM 478 CB THR A 60 2.473 -8.917 3.276 1.00 0.00 C ATOM 479 OG1 THR A 60 2.981 -10.111 2.655 1.00 0.00 O ATOM 480 CG2 THR A 60 1.378 -9.293 4.269 1.00 0.00 C ATOM 0 H THR A 60 3.924 -8.017 1.491 1.00 0.00 H new ATOM 0 HA THR A 60 1.101 -8.456 1.694 1.00 0.00 H new ATOM 0 HB THR A 60 3.260 -8.400 3.825 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.784 -9.894 2.137 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.788 -9.959 5.028 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.995 -8.391 4.747 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.567 -9.797 3.743 1.00 0.00 H new ATOM 488 N HIS A 61 2.404 -5.721 2.892 1.00 0.00 N ATOM 489 CA HIS A 61 2.156 -4.395 3.400 1.00 0.00 C ATOM 490 C HIS A 61 1.188 -3.589 2.504 1.00 0.00 C ATOM 491 O HIS A 61 0.380 -2.810 3.010 1.00 0.00 O ATOM 492 CB HIS A 61 3.502 -3.643 3.643 1.00 0.00 C ATOM 493 CG HIS A 61 3.343 -2.193 3.925 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.833 -1.700 5.094 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.532 -1.118 3.121 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.706 -0.403 4.977 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.118 -0.040 3.818 1.00 0.00 N ATOM 0 H HIS A 61 3.371 -5.874 2.606 1.00 0.00 H new ATOM 0 HA HIS A 61 1.651 -4.498 4.360 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.021 -4.110 4.480 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.137 -3.764 2.766 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.592 -2.250 5.918 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.935 -1.124 2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.316 0.258 5.737 1.00 0.00 H new ATOM 505 N PHE A 62 1.251 -3.772 1.192 1.00 0.00 N ATOM 506 CA PHE A 62 0.363 -2.996 0.329 1.00 0.00 C ATOM 507 C PHE A 62 -0.939 -3.746 0.064 1.00 0.00 C ATOM 508 O PHE A 62 -1.776 -3.282 -0.715 1.00 0.00 O ATOM 509 CB PHE A 62 0.992 -2.630 -1.015 1.00 0.00 C ATOM 510 CG PHE A 62 2.367 -2.051 -0.968 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.606 -0.844 -0.354 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.423 -2.716 -1.567 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.872 -0.309 -0.325 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.695 -2.191 -1.544 1.00 0.00 C ATOM 515 CZ PHE A 62 4.929 -0.990 -0.926 1.00 0.00 C ATOM 0 H PHE A 62 1.877 -4.421 0.715 1.00 0.00 H new ATOM 0 HA PHE A 62 0.167 -2.073 0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.020 -3.526 -1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.338 -1.916 -1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.790 -0.310 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.246 -3.661 -2.060 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.047 0.638 0.163 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.508 -2.725 -2.013 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.926 -0.574 -0.905 1.00 0.00 H new ATOM 525 N ARG A 63 -1.112 -4.903 0.705 1.00 0.00 N ATOM 526 CA ARG A 63 -2.325 -5.692 0.509 1.00 0.00 C ATOM 527 C ARG A 63 -3.524 -4.992 1.085 1.00 0.00 C ATOM 528 O ARG A 63 -4.628 -5.108 0.555 1.00 0.00 O ATOM 529 CB ARG A 63 -2.209 -7.091 1.105 1.00 0.00 C ATOM 530 CG ARG A 63 -1.145 -7.991 0.484 1.00 0.00 C ATOM 531 CD ARG A 63 -1.377 -8.266 -1.003 1.00 0.00 C ATOM 532 NE ARG A 63 -1.120 -7.099 -1.871 1.00 0.00 N ATOM 533 CZ ARG A 63 -1.892 -6.727 -2.906 1.00 0.00 C ATOM 534 NH1 ARG A 63 -3.064 -7.321 -3.115 1.00 0.00 N ATOM 535 NH2 ARG A 63 -1.494 -5.749 -3.712 1.00 0.00 N ATOM 0 H ARG A 63 -0.438 -5.308 1.354 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.454 -5.797 -0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -2.000 -6.995 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.176 -7.586 1.013 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.167 -7.527 0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.121 -8.939 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.734 -9.089 -1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.407 -8.594 -1.146 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.295 -6.533 -1.670 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -3.379 -8.062 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -3.647 -7.036 -3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.603 -5.281 -3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -2.079 -5.466 -4.498 1.00 0.00 H new ATOM 549 N SER A 64 -3.305 -4.261 2.163 1.00 0.00 N ATOM 550 CA SER A 64 -4.345 -3.514 2.808 1.00 0.00 C ATOM 551 C SER A 64 -4.835 -2.403 1.875 1.00 0.00 C ATOM 552 O SER A 64 -4.102 -1.432 1.608 1.00 0.00 O ATOM 553 CB SER A 64 -3.804 -2.924 4.102 1.00 0.00 C ATOM 554 OG SER A 64 -3.274 -3.955 4.946 1.00 0.00 O ATOM 0 H SER A 64 -2.392 -4.175 2.610 1.00 0.00 H new ATOM 0 HA SER A 64 -5.186 -4.168 3.039 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.026 -2.195 3.878 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.598 -2.392 4.625 1.00 0.00 H new ATOM 0 HG SER A 64 -2.929 -3.556 5.772 1.00 0.00 H new ATOM 560 N LYS A 65 -6.063 -2.556 1.359 1.00 0.00 N ATOM 561 CA LYS A 65 -6.635 -1.583 0.421 1.00 0.00 C ATOM 562 C LYS A 65 -6.695 -0.194 1.032 1.00 0.00 C ATOM 563 O LYS A 65 -6.531 0.793 0.337 1.00 0.00 O ATOM 564 CB LYS A 65 -8.039 -1.994 -0.140 1.00 0.00 C ATOM 565 CG LYS A 65 -9.216 -2.070 0.866 1.00 0.00 C ATOM 566 CD LYS A 65 -9.081 -3.215 1.853 1.00 0.00 C ATOM 567 CE LYS A 65 -10.274 -3.302 2.797 1.00 0.00 C ATOM 568 NZ LYS A 65 -10.419 -2.099 3.632 1.00 0.00 N ATOM 0 H LYS A 65 -6.676 -3.342 1.575 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.955 -1.570 -0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.310 -1.285 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.939 -2.970 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.279 -1.130 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.150 -2.181 0.316 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.982 -4.153 1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.168 -3.086 2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.184 -3.449 2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.162 -4.175 3.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.359 -2.097 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.686 -2.098 4.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.315 -1.251 3.040 1.00 0.00 H new ATOM 582 N ASP A 66 -6.873 -0.151 2.353 1.00 0.00 N ATOM 583 CA ASP A 66 -6.982 1.062 3.131 1.00 0.00 C ATOM 584 C ASP A 66 -5.780 1.966 2.927 1.00 0.00 C ATOM 585 O ASP A 66 -5.901 3.177 2.919 1.00 0.00 O ATOM 586 CB ASP A 66 -7.066 0.692 4.600 1.00 0.00 C ATOM 587 CG ASP A 66 -8.218 -0.219 4.916 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.063 -1.458 4.771 1.00 0.00 O ATOM 589 OD2 ASP A 66 -9.296 0.267 5.318 1.00 0.00 O ATOM 0 H ASP A 66 -6.947 -0.995 2.921 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.874 1.598 2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -6.136 0.209 4.900 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -7.158 1.602 5.193 1.00 0.00 H new ATOM 594 N HIS A 67 -4.625 1.357 2.729 1.00 0.00 N ATOM 595 CA HIS A 67 -3.381 2.102 2.574 1.00 0.00 C ATOM 596 C HIS A 67 -3.386 2.853 1.316 1.00 0.00 C ATOM 597 O HIS A 67 -3.225 4.050 1.301 1.00 0.00 O ATOM 598 CB HIS A 67 -2.184 1.157 2.542 1.00 0.00 C ATOM 599 CG HIS A 67 -0.856 1.792 2.461 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.654 3.096 2.865 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.293 1.213 2.424 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.596 3.249 3.126 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.198 2.131 2.883 1.00 0.00 N ATOM 0 H HIS A 67 -4.519 0.344 2.671 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.302 2.781 3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.213 0.537 3.438 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.297 0.489 1.688 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.501 0.205 2.096 1.00 0.00 H new ATOM 0 HE1 HIS A 67 1.062 4.154 3.486 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.195 1.959 3.013 1.00 0.00 H new ATOM 611 N LYS A 68 -3.572 2.150 0.273 1.00 0.00 N ATOM 612 CA LYS A 68 -3.489 2.716 -1.007 1.00 0.00 C ATOM 613 C LYS A 68 -4.686 3.629 -1.242 1.00 0.00 C ATOM 614 O LYS A 68 -4.615 4.605 -1.987 1.00 0.00 O ATOM 615 CB LYS A 68 -3.265 1.628 -2.035 1.00 0.00 C ATOM 616 CG LYS A 68 -2.017 0.753 -1.684 1.00 0.00 C ATOM 617 CD LYS A 68 -1.664 -0.209 -2.811 1.00 0.00 C ATOM 618 CE LYS A 68 -2.779 -1.194 -3.096 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.443 -2.083 -4.222 1.00 0.00 N ATOM 0 H LYS A 68 -3.789 1.153 0.284 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.621 3.368 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.150 0.994 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.130 2.078 -3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.165 1.401 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.214 0.188 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.444 0.359 -3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.758 -0.755 -2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.974 -1.792 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.696 -0.651 -3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.229 -2.744 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.282 -1.514 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.581 -2.620 -3.996 1.00 0.00 H new