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 121:sc= -2.94! USER MOD Set 1.2: A 48 CYS SG : rot 139:sc= 0.169 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.187 K(o=-2.7,f=-5.6) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.124 K(o=-2.7,f=-6.5) USER MOD Single : A 43 HIS : no HD1:sc= -2.35! C(o=-2.3!,f=-2.2!) 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 85:sc= 1.14 USER MOD Single : A 57 ASN : amide:sc= -1.5! K(o=-1.5!,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 78:sc= 1.23 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 16.418 -2.376 7.371 1.00 0.00 N ATOM 144 CA PRO A 38 15.638 -3.602 7.146 1.00 0.00 C ATOM 145 C PRO A 38 15.563 -3.971 5.661 1.00 0.00 C ATOM 146 O PRO A 38 15.205 -3.135 4.808 1.00 0.00 O ATOM 147 CB PRO A 38 14.252 -3.242 7.685 1.00 0.00 C ATOM 148 CG PRO A 38 14.517 -2.189 8.701 1.00 0.00 C ATOM 149 CD PRO A 38 15.686 -1.400 8.176 1.00 0.00 C ATOM 0 HA PRO A 38 16.083 -4.470 7.632 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.600 -2.875 6.893 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.760 -4.108 8.128 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.645 -1.550 8.840 1.00 0.00 H new ATOM 0 HG3 PRO A 38 14.747 -2.630 9.671 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.360 -0.549 7.578 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.300 -1.005 8.985 1.00 0.00 H new ATOM 157 N GLY A 39 15.954 -5.200 5.352 1.00 0.00 N ATOM 158 CA GLY A 39 15.938 -5.677 3.985 1.00 0.00 C ATOM 159 C GLY A 39 17.029 -5.045 3.167 1.00 0.00 C ATOM 160 O GLY A 39 16.918 -4.928 1.944 1.00 0.00 O ATOM 0 H GLY A 39 16.286 -5.882 6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.056 -6.761 3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.970 -5.458 3.534 1.00 0.00 H new ATOM 164 N GLY A 40 18.065 -4.588 3.852 1.00 0.00 N ATOM 165 CA GLY A 40 19.177 -3.942 3.199 1.00 0.00 C ATOM 166 C GLY A 40 18.819 -2.548 2.746 1.00 0.00 C ATOM 167 O GLY A 40 19.593 -1.895 2.056 1.00 0.00 O ATOM 0 H GLY A 40 18.153 -4.656 4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.025 -3.897 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.491 -4.535 2.340 1.00 0.00 H new ATOM 171 N GLY A 41 17.628 -2.099 3.138 1.00 0.00 N ATOM 172 CA GLY A 41 17.137 -0.804 2.731 1.00 0.00 C ATOM 173 C GLY A 41 16.598 -0.828 1.314 1.00 0.00 C ATOM 174 O GLY A 41 16.160 0.197 0.790 1.00 0.00 O ATOM 0 H GLY A 41 16.991 -2.622 3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.351 -0.482 3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.941 -0.071 2.802 1.00 0.00 H new ATOM 178 N LEU A 42 16.594 -2.017 0.716 1.00 0.00 N ATOM 179 CA LEU A 42 16.208 -2.210 -0.662 1.00 0.00 C ATOM 180 C LEU A 42 14.714 -2.433 -0.809 1.00 0.00 C ATOM 181 O LEU A 42 14.207 -2.592 -1.913 1.00 0.00 O ATOM 182 CB LEU A 42 16.933 -3.424 -1.214 1.00 0.00 C ATOM 183 CG LEU A 42 18.464 -3.379 -1.231 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.018 -4.671 -1.800 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.972 -2.188 -2.031 1.00 0.00 C ATOM 0 H LEU A 42 16.864 -2.879 1.189 1.00 0.00 H new ATOM 0 HA LEU A 42 16.474 -1.307 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.627 -4.293 -0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.589 -3.587 -2.235 1.00 0.00 H new ATOM 0 HG LEU A 42 18.811 -3.265 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.107 -4.628 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.692 -5.509 -1.184 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.653 -4.806 -2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 42 20.062 -2.184 -2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.616 -2.261 -3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.603 -1.265 -1.584 1.00 0.00 H new ATOM 197 N HIS A 43 14.023 -2.461 0.286 1.00 0.00 N ATOM 198 CA HIS A 43 12.599 -2.710 0.274 1.00 0.00 C ATOM 199 C HIS A 43 11.951 -1.713 1.172 1.00 0.00 C ATOM 200 O HIS A 43 12.062 -1.821 2.393 1.00 0.00 O ATOM 201 CB HIS A 43 12.265 -4.119 0.788 1.00 0.00 C ATOM 202 CG HIS A 43 13.034 -5.231 0.143 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.782 -5.684 -1.118 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.057 -5.985 0.612 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.600 -6.676 -1.400 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.386 -6.874 -0.367 1.00 0.00 N ATOM 0 H HIS A 43 14.419 -2.314 1.215 1.00 0.00 H new ATOM 0 HA HIS A 43 12.238 -2.628 -0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.446 -4.149 1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.201 -4.300 0.639 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.525 -5.898 1.581 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.621 -7.233 -2.325 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.122 -7.578 -0.307 1.00 0.00 H new ATOM 215 N ARG A 44 11.335 -0.728 0.605 1.00 0.00 N ATOM 216 CA ARG A 44 10.704 0.291 1.385 1.00 0.00 C ATOM 217 C ARG A 44 9.476 0.844 0.736 1.00 0.00 C ATOM 218 O ARG A 44 9.355 0.900 -0.489 1.00 0.00 O ATOM 219 CB ARG A 44 11.681 1.416 1.653 1.00 0.00 C ATOM 220 CG ARG A 44 12.317 2.001 0.399 1.00 0.00 C ATOM 221 CD ARG A 44 13.386 3.017 0.724 1.00 0.00 C ATOM 222 NE ARG A 44 13.985 3.591 -0.487 1.00 0.00 N ATOM 223 CZ ARG A 44 15.297 3.667 -0.737 1.00 0.00 C ATOM 224 NH1 ARG A 44 16.165 3.024 0.038 1.00 0.00 N ATOM 225 NH2 ARG A 44 15.729 4.323 -1.799 1.00 0.00 N ATOM 0 H ARG A 44 11.254 -0.605 -0.404 1.00 0.00 H new ATOM 0 HA ARG A 44 10.395 -0.176 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.164 2.211 2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.470 1.049 2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.751 1.197 -0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.546 2.470 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.956 3.815 1.329 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.164 2.546 1.325 1.00 0.00 H new ATOM 0 HE ARG A 44 13.350 3.961 -1.194 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.831 2.470 0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.164 3.085 -0.156 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.062 4.771 -2.428 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.729 4.381 -1.990 1.00 0.00 H new ATOM 239 N CYS A 45 8.562 1.232 1.561 1.00 0.00 N ATOM 240 CA CYS A 45 7.397 1.934 1.103 1.00 0.00 C ATOM 241 C CYS A 45 7.687 3.386 1.278 1.00 0.00 C ATOM 242 O CYS A 45 7.867 3.848 2.405 1.00 0.00 O ATOM 243 CB CYS A 45 6.113 1.517 1.869 1.00 0.00 C ATOM 244 SG CYS A 45 4.603 2.538 1.516 1.00 0.00 S ATOM 0 H CYS A 45 8.595 1.075 2.568 1.00 0.00 H new ATOM 0 HA CYS A 45 7.196 1.692 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.891 0.477 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.318 1.562 2.939 1.00 0.00 H new ATOM 0 HG CYS A 45 3.661 1.773 1.051 1.00 0.00 H new ATOM 249 N LEU A 46 7.738 4.105 0.191 1.00 0.00 N ATOM 250 CA LEU A 46 8.087 5.507 0.216 1.00 0.00 C ATOM 251 C LEU A 46 7.031 6.312 0.919 1.00 0.00 C ATOM 252 O LEU A 46 7.332 7.260 1.630 1.00 0.00 O ATOM 253 CB LEU A 46 8.328 6.018 -1.195 1.00 0.00 C ATOM 254 CG LEU A 46 9.472 5.357 -1.940 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.623 5.933 -3.329 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.776 5.469 -1.164 1.00 0.00 C ATOM 0 H LEU A 46 7.539 3.739 -0.740 1.00 0.00 H new ATOM 0 HA LEU A 46 9.013 5.623 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.414 5.883 -1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.519 7.090 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 46 9.231 4.298 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.451 5.440 -3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.703 5.773 -3.891 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.825 7.002 -3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.576 4.986 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.022 6.520 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.666 4.981 -0.195 1.00 0.00 H new ATOM 268 N ALA A 47 5.805 5.896 0.754 1.00 0.00 N ATOM 269 CA ALA A 47 4.668 6.534 1.387 1.00 0.00 C ATOM 270 C ALA A 47 4.693 6.377 2.919 1.00 0.00 C ATOM 271 O ALA A 47 4.001 7.106 3.637 1.00 0.00 O ATOM 272 CB ALA A 47 3.383 5.974 0.819 1.00 0.00 C ATOM 0 H ALA A 47 5.558 5.096 0.171 1.00 0.00 H new ATOM 0 HA ALA A 47 4.725 7.601 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.532 6.457 1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.348 6.160 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.341 4.900 1.003 1.00 0.00 H new ATOM 278 N CYS A 48 5.477 5.425 3.417 1.00 0.00 N ATOM 279 CA CYS A 48 5.582 5.220 4.854 1.00 0.00 C ATOM 280 C CYS A 48 6.971 5.491 5.393 1.00 0.00 C ATOM 281 O CYS A 48 7.156 5.545 6.604 1.00 0.00 O ATOM 282 CB CYS A 48 5.063 3.840 5.280 1.00 0.00 C ATOM 283 SG CYS A 48 3.358 3.649 4.951 1.00 0.00 S ATOM 0 H CYS A 48 6.042 4.791 2.852 1.00 0.00 H new ATOM 0 HA CYS A 48 4.930 5.965 5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.622 3.065 4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.244 3.698 6.345 1.00 0.00 H new ATOM 0 HG CYS A 48 3.137 2.456 4.484 1.00 0.00 H new ATOM 288 N ALA A 49 7.940 5.657 4.485 1.00 0.00 N ATOM 289 CA ALA A 49 9.344 5.954 4.833 1.00 0.00 C ATOM 290 C ALA A 49 9.947 4.859 5.732 1.00 0.00 C ATOM 291 O ALA A 49 10.916 5.090 6.459 1.00 0.00 O ATOM 292 CB ALA A 49 9.445 7.329 5.490 1.00 0.00 C ATOM 0 H ALA A 49 7.776 5.590 3.481 1.00 0.00 H new ATOM 0 HA ALA A 49 9.927 5.968 3.912 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.485 7.536 5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.080 8.090 4.800 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.842 7.344 6.398 1.00 0.00 H new ATOM 298 N ARG A 50 9.392 3.662 5.642 1.00 0.00 N ATOM 299 CA ARG A 50 9.846 2.541 6.444 1.00 0.00 C ATOM 300 C ARG A 50 10.351 1.442 5.546 1.00 0.00 C ATOM 301 O ARG A 50 9.887 1.299 4.398 1.00 0.00 O ATOM 302 CB ARG A 50 8.728 2.014 7.360 1.00 0.00 C ATOM 303 CG ARG A 50 8.193 3.044 8.348 1.00 0.00 C ATOM 304 CD ARG A 50 9.285 3.556 9.277 1.00 0.00 C ATOM 305 NE ARG A 50 8.792 4.621 10.160 1.00 0.00 N ATOM 306 CZ ARG A 50 9.564 5.383 10.949 1.00 0.00 C ATOM 307 NH1 ARG A 50 10.865 5.153 11.038 1.00 0.00 N ATOM 308 NH2 ARG A 50 9.025 6.363 11.657 1.00 0.00 N ATOM 0 H ARG A 50 8.619 3.442 5.015 1.00 0.00 H new ATOM 0 HA ARG A 50 10.659 2.887 7.083 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.904 1.658 6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.104 1.155 7.916 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.759 3.881 7.801 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.392 2.599 8.939 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.666 2.731 9.879 1.00 0.00 H new ATOM 0 HD3 ARG A 50 10.120 3.931 8.685 1.00 0.00 H new ATOM 0 HE ARG A 50 7.787 4.794 10.174 1.00 0.00 H new ATOM 0 HH11 ARG A 50 11.286 4.392 10.505 1.00 0.00 H new ATOM 0 HH12 ARG A 50 11.446 5.736 11.640 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.022 6.539 11.603 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.613 6.942 12.257 1.00 0.00 H new ATOM 322 N TYR A 51 11.279 0.675 6.056 1.00 0.00 N ATOM 323 CA TYR A 51 11.923 -0.358 5.339 1.00 0.00 C ATOM 324 C TYR A 51 11.392 -1.702 5.811 1.00 0.00 C ATOM 325 O TYR A 51 10.933 -1.825 6.945 1.00 0.00 O ATOM 326 CB TYR A 51 13.403 -0.284 5.639 1.00 0.00 C ATOM 327 CG TYR A 51 14.063 1.039 5.303 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.603 1.270 4.051 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.152 2.054 6.252 1.00 0.00 C ATOM 330 CE1 TYR A 51 15.213 2.471 3.749 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.758 3.255 5.956 1.00 0.00 C ATOM 332 CZ TYR A 51 15.285 3.460 4.704 1.00 0.00 C ATOM 333 OH TYR A 51 15.891 4.654 4.403 1.00 0.00 O ATOM 0 H TYR A 51 11.608 0.768 7.017 1.00 0.00 H new ATOM 0 HA TYR A 51 11.740 -0.249 4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.553 -0.488 6.699 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.910 -1.075 5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.547 0.498 3.297 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.739 1.897 7.237 1.00 0.00 H new ATOM 0 HE1 TYR A 51 15.632 2.634 2.767 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.819 4.031 6.704 1.00 0.00 H new ATOM 0 HH TYR A 51 15.857 5.244 5.185 1.00 0.00 H new ATOM 343 N PHE A 52 11.457 -2.692 4.954 1.00 0.00 N ATOM 344 CA PHE A 52 10.966 -4.023 5.268 1.00 0.00 C ATOM 345 C PHE A 52 12.032 -5.042 4.951 1.00 0.00 C ATOM 346 O PHE A 52 12.791 -4.873 3.994 1.00 0.00 O ATOM 347 CB PHE A 52 9.692 -4.334 4.480 1.00 0.00 C ATOM 348 CG PHE A 52 8.555 -3.382 4.755 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.499 -2.147 4.126 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.552 -3.715 5.647 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.472 -1.270 4.378 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.520 -2.837 5.903 1.00 0.00 C ATOM 353 CZ PHE A 52 6.483 -1.611 5.263 1.00 0.00 C ATOM 0 H PHE A 52 11.851 -2.603 4.017 1.00 0.00 H new ATOM 0 HA PHE A 52 10.727 -4.065 6.331 1.00 0.00 H new ATOM 0 HB2 PHE A 52 9.921 -4.312 3.415 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.369 -5.348 4.716 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.275 -1.871 3.427 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.577 -4.672 6.148 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.444 -0.313 3.879 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.742 -3.106 6.602 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.675 -0.923 5.461 1.00 0.00 H new ATOM 363 N ILE A 53 12.076 -6.111 5.728 1.00 0.00 N ATOM 364 CA ILE A 53 13.104 -7.108 5.609 1.00 0.00 C ATOM 365 C ILE A 53 13.039 -7.912 4.317 1.00 0.00 C ATOM 366 O ILE A 53 14.047 -8.476 3.874 1.00 0.00 O ATOM 367 CB ILE A 53 13.206 -8.013 6.877 1.00 0.00 C ATOM 368 CG1 ILE A 53 11.899 -8.773 7.241 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.686 -7.211 8.060 1.00 0.00 C ATOM 370 CD1 ILE A 53 11.538 -9.930 6.336 1.00 0.00 C ATOM 0 H ILE A 53 11.392 -6.304 6.460 1.00 0.00 H new ATOM 0 HA ILE A 53 14.038 -6.550 5.546 1.00 0.00 H new ATOM 0 HB ILE A 53 13.933 -8.784 6.621 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.991 -9.148 8.260 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.074 -8.061 7.236 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.751 -7.857 8.935 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.669 -6.794 7.842 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.985 -6.401 8.259 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.611 -10.387 6.682 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.406 -9.567 5.317 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.337 -10.671 6.356 1.00 0.00 H new ATOM 382 N ASP A 54 11.876 -7.953 3.711 1.00 0.00 N ATOM 383 CA ASP A 54 11.704 -8.657 2.455 1.00 0.00 C ATOM 384 C ASP A 54 10.677 -7.935 1.614 1.00 0.00 C ATOM 385 O ASP A 54 9.784 -7.270 2.160 1.00 0.00 O ATOM 386 CB ASP A 54 11.286 -10.122 2.687 1.00 0.00 C ATOM 387 CG ASP A 54 11.158 -10.903 1.393 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.160 -11.441 0.910 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.065 -10.955 0.836 1.00 0.00 O ATOM 0 H ASP A 54 11.030 -7.507 4.066 1.00 0.00 H new ATOM 0 HA ASP A 54 12.658 -8.671 1.928 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.020 -10.608 3.330 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.334 -10.145 3.217 1.00 0.00 H new ATOM 394 N SER A 55 10.804 -8.051 0.305 1.00 0.00 N ATOM 395 CA SER A 55 9.907 -7.413 -0.640 1.00 0.00 C ATOM 396 C SER A 55 8.472 -7.891 -0.432 1.00 0.00 C ATOM 397 O SER A 55 7.546 -7.114 -0.551 1.00 0.00 O ATOM 398 CB SER A 55 10.387 -7.700 -2.086 1.00 0.00 C ATOM 399 OG SER A 55 9.558 -7.089 -3.064 1.00 0.00 O ATOM 0 H SER A 55 11.543 -8.598 -0.137 1.00 0.00 H new ATOM 0 HA SER A 55 9.921 -6.336 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.409 -7.340 -2.204 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.407 -8.777 -2.252 1.00 0.00 H new ATOM 0 HG SER A 55 9.900 -7.296 -3.959 1.00 0.00 H new ATOM 405 N THR A 56 8.307 -9.152 -0.061 1.00 0.00 N ATOM 406 CA THR A 56 7.000 -9.729 0.147 1.00 0.00 C ATOM 407 C THR A 56 6.288 -9.023 1.309 1.00 0.00 C ATOM 408 O THR A 56 5.086 -8.770 1.249 1.00 0.00 O ATOM 409 CB THR A 56 7.123 -11.220 0.440 1.00 0.00 C ATOM 410 OG1 THR A 56 7.964 -11.825 -0.570 1.00 0.00 O ATOM 411 CG2 THR A 56 5.758 -11.897 0.436 1.00 0.00 C ATOM 0 H THR A 56 9.079 -9.798 0.103 1.00 0.00 H new ATOM 0 HA THR A 56 6.411 -9.596 -0.761 1.00 0.00 H new ATOM 0 HB THR A 56 7.561 -11.348 1.430 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.905 -11.719 -0.318 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.878 -12.959 0.648 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.125 -11.444 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.293 -11.772 -0.542 1.00 0.00 H new ATOM 419 N ASN A 57 7.053 -8.668 2.344 1.00 0.00 N ATOM 420 CA ASN A 57 6.535 -7.945 3.485 1.00 0.00 C ATOM 421 C ASN A 57 6.090 -6.579 3.080 1.00 0.00 C ATOM 422 O ASN A 57 5.030 -6.099 3.496 1.00 0.00 O ATOM 423 CB ASN A 57 7.591 -7.852 4.585 1.00 0.00 C ATOM 424 CG ASN A 57 7.649 -9.053 5.497 1.00 0.00 C ATOM 425 OD1 ASN A 57 6.957 -9.100 6.517 1.00 0.00 O ATOM 426 ND2 ASN A 57 8.463 -10.019 5.164 1.00 0.00 N ATOM 0 H ASN A 57 8.049 -8.879 2.405 1.00 0.00 H new ATOM 0 HA ASN A 57 5.675 -8.490 3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.568 -7.715 4.123 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.395 -6.964 5.186 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.541 -10.846 5.755 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.020 -9.946 4.313 1.00 0.00 H new ATOM 433 N LEU A 58 6.892 -5.970 2.256 1.00 0.00 N ATOM 434 CA LEU A 58 6.625 -4.676 1.723 1.00 0.00 C ATOM 435 C LEU A 58 5.380 -4.704 0.825 1.00 0.00 C ATOM 436 O LEU A 58 4.474 -3.892 0.983 1.00 0.00 O ATOM 437 CB LEU A 58 7.908 -4.162 1.013 1.00 0.00 C ATOM 438 CG LEU A 58 7.839 -2.867 0.211 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.268 -3.088 -1.158 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.068 -1.818 0.969 1.00 0.00 C ATOM 0 H LEU A 58 7.770 -6.374 1.931 1.00 0.00 H new ATOM 0 HA LEU A 58 6.385 -3.968 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.678 -4.037 1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.249 -4.948 0.340 1.00 0.00 H new ATOM 0 HG LEU A 58 8.858 -2.506 0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.236 -2.141 -1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.894 -3.794 -1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.258 -3.490 -1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.029 -0.900 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.055 -2.174 1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.562 -1.619 1.920 1.00 0.00 H new ATOM 452 N LYS A 59 5.355 -5.624 -0.093 1.00 0.00 N ATOM 453 CA LYS A 59 4.200 -5.798 -0.993 1.00 0.00 C ATOM 454 C LYS A 59 2.916 -6.095 -0.207 1.00 0.00 C ATOM 455 O LYS A 59 1.867 -5.516 -0.482 1.00 0.00 O ATOM 456 CB LYS A 59 4.457 -6.895 -2.030 1.00 0.00 C ATOM 457 CG LYS A 59 5.637 -6.631 -2.960 1.00 0.00 C ATOM 458 CD LYS A 59 5.447 -5.373 -3.796 1.00 0.00 C ATOM 459 CE LYS A 59 6.650 -5.138 -4.695 1.00 0.00 C ATOM 460 NZ LYS A 59 6.481 -3.954 -5.561 1.00 0.00 N ATOM 0 H LYS A 59 6.117 -6.282 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 59 4.064 -4.855 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.627 -7.837 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.558 -7.023 -2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 59 6.548 -6.537 -2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.773 -7.486 -3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.546 -5.466 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.303 -4.514 -3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 59 7.541 -5.011 -4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 59 6.814 -6.019 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.326 -3.835 -6.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.647 -4.084 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.351 -3.108 -4.971 1.00 0.00 H new ATOM 474 N THR A 60 3.011 -6.970 0.791 1.00 0.00 N ATOM 475 CA THR A 60 1.865 -7.302 1.642 1.00 0.00 C ATOM 476 C THR A 60 1.374 -6.050 2.393 1.00 0.00 C ATOM 477 O THR A 60 0.173 -5.865 2.625 1.00 0.00 O ATOM 478 CB THR A 60 2.233 -8.417 2.628 1.00 0.00 C ATOM 479 OG1 THR A 60 2.662 -9.583 1.895 1.00 0.00 O ATOM 480 CG2 THR A 60 1.067 -8.792 3.526 1.00 0.00 C ATOM 0 H THR A 60 3.870 -7.464 1.033 1.00 0.00 H new ATOM 0 HA THR A 60 1.055 -7.662 1.008 1.00 0.00 H new ATOM 0 HB THR A 60 3.038 -8.045 3.262 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.582 -9.453 1.583 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.373 -9.585 4.208 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.755 -7.920 4.101 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.234 -9.140 2.915 1.00 0.00 H new ATOM 488 N HIS A 61 2.320 -5.183 2.714 1.00 0.00 N ATOM 489 CA HIS A 61 2.051 -3.911 3.351 1.00 0.00 C ATOM 490 C HIS A 61 1.120 -3.011 2.486 1.00 0.00 C ATOM 491 O HIS A 61 0.376 -2.190 3.025 1.00 0.00 O ATOM 492 CB HIS A 61 3.401 -3.201 3.725 1.00 0.00 C ATOM 493 CG HIS A 61 3.273 -1.743 4.006 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.799 -1.226 5.183 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.458 -0.692 3.186 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.683 0.074 5.047 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.082 0.406 3.862 1.00 0.00 N ATOM 0 H HIS A 61 3.310 -5.349 2.535 1.00 0.00 H new ATOM 0 HA HIS A 61 1.504 -4.096 4.276 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.825 -3.692 4.601 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.109 -3.340 2.908 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.574 -1.761 6.022 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.837 -0.725 2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.315 0.755 5.800 1.00 0.00 H new ATOM 505 N PHE A 62 1.158 -3.162 1.166 1.00 0.00 N ATOM 506 CA PHE A 62 0.289 -2.339 0.323 1.00 0.00 C ATOM 507 C PHE A 62 -1.011 -3.049 0.072 1.00 0.00 C ATOM 508 O PHE A 62 -2.029 -2.416 -0.189 1.00 0.00 O ATOM 509 CB PHE A 62 0.885 -2.040 -1.025 1.00 0.00 C ATOM 510 CG PHE A 62 2.268 -1.550 -1.036 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.637 -0.450 -0.305 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.205 -2.195 -1.798 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.930 -0.005 -0.325 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.486 -1.764 -1.834 1.00 0.00 C ATOM 515 CZ PHE A 62 4.871 -0.670 -1.098 1.00 0.00 C ATOM 0 H PHE A 62 1.757 -3.821 0.668 1.00 0.00 H new ATOM 0 HA PHE A 62 0.150 -1.405 0.868 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.840 -2.948 -1.627 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.257 -1.299 -1.519 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.901 0.069 0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.917 -3.059 -2.378 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.217 0.858 0.257 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.210 -2.283 -2.445 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.896 -0.331 -1.121 1.00 0.00 H new ATOM 525 N ARG A 63 -0.968 -4.372 0.141 1.00 0.00 N ATOM 526 CA ARG A 63 -2.131 -5.210 -0.127 1.00 0.00 C ATOM 527 C ARG A 63 -3.227 -5.009 0.900 1.00 0.00 C ATOM 528 O ARG A 63 -4.357 -5.481 0.731 1.00 0.00 O ATOM 529 CB ARG A 63 -1.727 -6.666 -0.301 1.00 0.00 C ATOM 530 CG ARG A 63 -0.828 -6.859 -1.509 1.00 0.00 C ATOM 531 CD ARG A 63 -0.356 -8.284 -1.677 1.00 0.00 C ATOM 532 NE ARG A 63 -1.457 -9.233 -1.831 1.00 0.00 N ATOM 533 CZ ARG A 63 -1.596 -10.061 -2.871 1.00 0.00 C ATOM 534 NH1 ARG A 63 -0.865 -9.890 -3.969 1.00 0.00 N ATOM 535 NH2 ARG A 63 -2.509 -11.017 -2.836 1.00 0.00 N ATOM 0 H ARG A 63 -0.127 -4.896 0.384 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.563 -4.892 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.211 -7.010 0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -2.620 -7.281 -0.410 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.365 -6.553 -2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 63 0.039 -6.204 -1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.295 -8.345 -2.549 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.243 -8.567 -0.812 1.00 0.00 H new ATOM 0 HE ARG A 63 -2.165 -9.265 -1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.194 -9.124 -4.021 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -0.976 -10.525 -4.759 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -3.106 -11.122 -2.016 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -2.616 -11.649 -3.629 1.00 0.00 H new ATOM 549 N SER A 64 -2.884 -4.340 1.980 1.00 0.00 N ATOM 550 CA SER A 64 -3.858 -3.856 2.890 1.00 0.00 C ATOM 551 C SER A 64 -4.527 -2.666 2.189 1.00 0.00 C ATOM 552 O SER A 64 -3.967 -1.560 2.123 1.00 0.00 O ATOM 553 CB SER A 64 -3.185 -3.432 4.186 1.00 0.00 C ATOM 554 OG SER A 64 -2.434 -4.515 4.724 1.00 0.00 O ATOM 0 H SER A 64 -1.921 -4.125 2.237 1.00 0.00 H new ATOM 0 HA SER A 64 -4.596 -4.614 3.152 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.530 -2.580 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.936 -3.107 4.906 1.00 0.00 H new ATOM 0 HG SER A 64 -2.003 -4.232 5.557 1.00 0.00 H new ATOM 560 N LYS A 65 -5.693 -2.928 1.621 1.00 0.00 N ATOM 561 CA LYS A 65 -6.398 -2.006 0.740 1.00 0.00 C ATOM 562 C LYS A 65 -6.643 -0.634 1.320 1.00 0.00 C ATOM 563 O LYS A 65 -6.724 0.348 0.573 1.00 0.00 O ATOM 564 CB LYS A 65 -7.656 -2.634 0.247 1.00 0.00 C ATOM 565 CG LYS A 65 -7.391 -3.903 -0.537 1.00 0.00 C ATOM 566 CD LYS A 65 -8.657 -4.564 -1.009 1.00 0.00 C ATOM 567 CE LYS A 65 -8.331 -5.839 -1.756 1.00 0.00 C ATOM 568 NZ LYS A 65 -9.538 -6.527 -2.225 1.00 0.00 N ATOM 0 H LYS A 65 -6.189 -3.808 1.762 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.730 -1.820 -0.101 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.304 -2.860 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.192 -1.924 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.764 -3.670 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.831 -4.601 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.300 -4.787 -0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.211 -3.885 -1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.693 -5.606 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.764 -6.505 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.269 -7.395 -2.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.136 -6.773 -1.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.067 -5.902 -2.867 1.00 0.00 H new ATOM 582 N ASP A 66 -6.727 -0.563 2.640 1.00 0.00 N ATOM 583 CA ASP A 66 -6.894 0.703 3.362 1.00 0.00 C ATOM 584 C ASP A 66 -5.795 1.680 3.004 1.00 0.00 C ATOM 585 O ASP A 66 -6.037 2.864 2.850 1.00 0.00 O ATOM 586 CB ASP A 66 -6.847 0.453 4.863 1.00 0.00 C ATOM 587 CG ASP A 66 -6.932 1.725 5.697 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.053 2.150 6.050 1.00 0.00 O ATOM 589 OD2 ASP A 66 -5.879 2.296 6.025 1.00 0.00 O ATOM 0 H ASP A 66 -6.682 -1.381 3.248 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.858 1.125 3.077 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.669 -0.208 5.139 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.922 -0.070 5.107 1.00 0.00 H new ATOM 594 N HIS A 67 -4.599 1.164 2.841 1.00 0.00 N ATOM 595 CA HIS A 67 -3.421 1.999 2.561 1.00 0.00 C ATOM 596 C HIS A 67 -3.503 2.620 1.258 1.00 0.00 C ATOM 597 O HIS A 67 -3.415 3.808 1.158 1.00 0.00 O ATOM 598 CB HIS A 67 -2.144 1.193 2.581 1.00 0.00 C ATOM 599 CG HIS A 67 -0.866 1.950 2.400 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.758 3.317 2.635 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.304 1.465 2.440 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.496 3.580 2.886 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.157 2.469 2.786 1.00 0.00 N ATOM 0 H HIS A 67 -4.401 0.165 2.895 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.407 2.755 3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.092 0.662 3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.206 0.439 1.797 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.576 0.440 2.236 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.908 4.547 3.132 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.159 2.363 2.942 1.00 0.00 H new ATOM 611 N LYS A 68 -3.648 1.825 0.263 1.00 0.00 N ATOM 612 CA LYS A 68 -3.624 2.326 -1.044 1.00 0.00 C ATOM 613 C LYS A 68 -4.835 3.194 -1.328 1.00 0.00 C ATOM 614 O LYS A 68 -4.770 4.118 -2.110 1.00 0.00 O ATOM 615 CB LYS A 68 -3.295 1.257 -2.064 1.00 0.00 C ATOM 616 CG LYS A 68 -1.904 0.599 -1.795 1.00 0.00 C ATOM 617 CD LYS A 68 -1.454 -0.260 -2.993 1.00 0.00 C ATOM 618 CE LYS A 68 -2.348 -1.471 -3.231 1.00 0.00 C ATOM 619 NZ LYS A 68 -1.830 -2.335 -4.325 1.00 0.00 N ATOM 0 H LYS A 68 -3.785 0.817 0.339 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.786 3.015 -1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.069 0.489 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.302 1.694 -3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.163 1.375 -1.601 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.959 -0.020 -0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.443 0.358 -3.891 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.431 -0.598 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.423 -2.053 -2.313 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.355 -1.136 -3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.466 -3.148 -4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.782 -1.787 -5.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.879 -2.676 -4.078 1.00 0.00 H new