USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 24 LYS NZ :NH3+ 178:sc= 0.197 (180deg=0) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.0372 K(o=0.23,f=-2.3) USER MOD Set 2.1: A 16 HIS : no HD1:sc= 0.218 K(o=-0.42,f=-3) USER MOD Set 2.2: A 27 CYS SG : rot 63:sc= 0.442 USER MOD Set 2.3: A 28 CYS SG : rot -117:sc= -0.251 USER MOD Set 2.4: A 30 GLN : amide:sc= -0.933 K(o=-0.42,f=-1) USER MOD Set 2.5: A 38 CYS SG : rot -95:sc= 0.106 USER MOD Set 2.6: A 39 THR OG1 : rot 98:sc= 0.00178 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -58:sc= 0.172 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -0.842 1.258 -1.956 1.00 0.00 N ATOM 188 CA TYR A 15 -0.057 2.425 -2.339 1.00 0.00 C ATOM 189 C TYR A 15 -0.542 2.996 -3.669 1.00 0.00 C ATOM 190 O TYR A 15 -1.380 2.399 -4.345 1.00 0.00 O ATOM 191 CB TYR A 15 1.425 2.060 -2.437 1.00 0.00 C ATOM 192 CG TYR A 15 1.705 0.922 -3.393 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.471 1.058 -4.756 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.204 -0.290 -2.932 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.725 0.021 -5.631 1.00 0.00 C ATOM 196 CE2 TYR A 15 2.462 -1.333 -3.801 1.00 0.00 C ATOM 197 CZ TYR A 15 2.221 -1.172 -5.149 1.00 0.00 C ATOM 198 OH TYR A 15 2.477 -2.209 -6.018 1.00 0.00 O ATOM 0 HA TYR A 15 -0.186 3.186 -1.569 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.987 2.938 -2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.791 1.790 -1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.084 1.991 -5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.393 -0.419 -1.877 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.536 0.143 -6.687 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.850 -2.269 -3.427 1.00 0.00 H new ATOM 0 HH TYR A 15 2.823 -2.977 -5.518 1.00 0.00 H new ATOM 208 N HIS A 16 -0.006 4.155 -4.038 1.00 0.00 N ATOM 209 CA HIS A 16 -0.382 4.806 -5.289 1.00 0.00 C ATOM 210 C HIS A 16 0.653 4.534 -6.376 1.00 0.00 C ATOM 211 O HIS A 16 1.839 4.811 -6.201 1.00 0.00 O ATOM 212 CB HIS A 16 -0.533 6.313 -5.077 1.00 0.00 C ATOM 213 CG HIS A 16 -1.881 6.714 -4.565 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.991 6.836 -5.377 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.299 7.019 -3.314 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.029 7.201 -4.647 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.637 7.319 -3.391 1.00 0.00 N ATOM 0 H HIS A 16 0.689 4.662 -3.490 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.338 4.394 -5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.229 6.651 -4.374 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.345 6.825 -6.021 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.692 7.025 -2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.030 7.374 -5.015 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.231 7.589 -2.607 1.00 0.00 H new ATOM 225 N SER A 17 0.195 3.988 -7.498 1.00 0.00 N ATOM 226 CA SER A 17 1.082 3.674 -8.613 1.00 0.00 C ATOM 227 C SER A 17 1.320 4.905 -9.482 1.00 0.00 C ATOM 228 O SER A 17 1.306 4.825 -10.709 1.00 0.00 O ATOM 229 CB SER A 17 0.491 2.545 -9.459 1.00 0.00 C ATOM 230 OG SER A 17 1.462 2.008 -10.341 1.00 0.00 O ATOM 0 H SER A 17 -0.785 3.754 -7.659 1.00 0.00 H new ATOM 0 HA SER A 17 2.039 3.350 -8.204 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.112 1.758 -8.807 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.357 2.921 -10.032 1.00 0.00 H new ATOM 0 HG SER A 17 1.808 2.720 -10.919 1.00 0.00 H new ATOM 236 N GLY A 18 1.538 6.046 -8.833 1.00 0.00 N ATOM 237 CA GLY A 18 1.777 7.279 -9.562 1.00 0.00 C ATOM 238 C GLY A 18 2.185 8.419 -8.651 1.00 0.00 C ATOM 239 O GLY A 18 2.303 8.244 -7.439 1.00 0.00 O ATOM 0 H GLY A 18 1.553 6.138 -7.817 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.558 7.113 -10.304 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.874 7.557 -10.106 1.00 0.00 H new ATOM 243 N PHE A 19 2.402 9.593 -9.238 1.00 0.00 N ATOM 244 CA PHE A 19 2.802 10.767 -8.470 1.00 0.00 C ATOM 245 C PHE A 19 1.730 11.851 -8.538 1.00 0.00 C ATOM 246 O PHE A 19 0.906 11.870 -9.453 1.00 0.00 O ATOM 247 CB PHE A 19 4.131 11.315 -8.994 1.00 0.00 C ATOM 248 CG PHE A 19 5.178 10.257 -9.196 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.026 9.897 -8.161 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.313 9.623 -10.420 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.990 8.924 -8.345 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.275 8.649 -10.609 1.00 0.00 C ATOM 253 CZ PHE A 19 7.114 8.298 -9.570 1.00 0.00 C ATOM 0 H PHE A 19 2.308 9.756 -10.240 1.00 0.00 H new ATOM 0 HA PHE A 19 2.925 10.467 -7.429 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.956 11.827 -9.940 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.509 12.060 -8.294 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.933 10.382 -7.200 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.659 9.893 -11.236 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.646 8.653 -7.531 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.370 8.163 -11.569 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.865 7.536 -9.715 1.00 0.00 H new ATOM 263 N PHE A 20 1.747 12.753 -7.563 1.00 0.00 N ATOM 264 CA PHE A 20 0.776 13.840 -7.509 1.00 0.00 C ATOM 265 C PHE A 20 1.290 15.066 -8.261 1.00 0.00 C ATOM 266 O PHE A 20 2.193 15.759 -7.795 1.00 0.00 O ATOM 267 CB PHE A 20 0.472 14.209 -6.056 1.00 0.00 C ATOM 268 CG PHE A 20 -0.736 15.088 -5.901 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.012 14.546 -5.925 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.598 16.457 -5.732 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.126 15.351 -5.783 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.708 17.267 -5.589 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.974 16.714 -5.616 1.00 0.00 C ATOM 0 H PHE A 20 2.423 12.753 -6.799 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.141 13.499 -7.989 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.323 13.295 -5.481 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.338 14.716 -5.630 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.137 13.481 -6.056 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.389 16.895 -5.712 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.114 14.915 -5.803 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.586 18.332 -5.456 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.843 17.346 -5.507 1.00 0.00 H new ATOM 283 N VAL A 21 0.706 15.324 -9.427 1.00 0.00 N ATOM 284 CA VAL A 21 1.104 16.465 -10.243 1.00 0.00 C ATOM 285 C VAL A 21 -0.112 17.262 -10.702 1.00 0.00 C ATOM 286 O VAL A 21 -1.196 16.708 -10.889 1.00 0.00 O ATOM 287 CB VAL A 21 1.907 16.018 -11.479 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.267 17.216 -12.344 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.158 15.262 -11.055 1.00 0.00 C ATOM 0 H VAL A 21 -0.043 14.759 -9.827 1.00 0.00 H new ATOM 0 HA VAL A 21 1.735 17.097 -9.618 1.00 0.00 H new ATOM 0 HB VAL A 21 1.286 15.346 -12.071 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.834 16.881 -13.212 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.355 17.712 -12.676 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.870 17.915 -11.765 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.714 14.953 -11.940 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.784 15.910 -10.441 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.873 14.381 -10.480 1.00 0.00 H new ATOM 299 N ASP A 22 0.075 18.564 -10.882 1.00 0.00 N ATOM 300 CA ASP A 22 -1.007 19.439 -11.321 1.00 0.00 C ATOM 301 C ASP A 22 -2.183 19.377 -10.353 1.00 0.00 C ATOM 302 O ASP A 22 -3.342 19.373 -10.767 1.00 0.00 O ATOM 303 CB ASP A 22 -1.466 19.050 -12.727 1.00 0.00 C ATOM 304 CG ASP A 22 -2.094 20.211 -13.474 1.00 0.00 C ATOM 305 OD1 ASP A 22 -2.960 20.895 -12.887 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.719 20.437 -14.643 1.00 0.00 O ATOM 0 H ASP A 22 0.966 19.038 -10.731 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.630 20.461 -11.340 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.613 18.676 -13.294 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.186 18.234 -12.658 1.00 0.00 H new ATOM 311 N GLY A 23 -1.877 19.327 -9.060 1.00 0.00 N ATOM 312 CA GLY A 23 -2.920 19.265 -8.053 1.00 0.00 C ATOM 313 C GLY A 23 -3.840 18.076 -8.244 1.00 0.00 C ATOM 314 O GLY A 23 -5.048 18.175 -8.030 1.00 0.00 O ATOM 0 H GLY A 23 -0.926 19.328 -8.692 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.464 19.212 -7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.507 20.183 -8.085 1.00 0.00 H new ATOM 318 N LYS A 24 -3.268 16.946 -8.649 1.00 0.00 N ATOM 319 CA LYS A 24 -4.045 15.732 -8.870 1.00 0.00 C ATOM 320 C LYS A 24 -3.132 14.556 -9.201 1.00 0.00 C ATOM 321 O LYS A 24 -2.079 14.727 -9.816 1.00 0.00 O ATOM 322 CB LYS A 24 -5.052 15.945 -10.003 1.00 0.00 C ATOM 323 CG LYS A 24 -4.404 16.178 -11.356 1.00 0.00 C ATOM 324 CD LYS A 24 -5.345 15.818 -12.494 1.00 0.00 C ATOM 325 CE LYS A 24 -4.720 16.114 -13.849 1.00 0.00 C ATOM 326 NZ LYS A 24 -3.710 15.089 -14.229 1.00 0.00 N ATOM 0 H LYS A 24 -2.269 16.846 -8.831 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.585 15.503 -7.951 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.704 15.074 -10.067 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.684 16.799 -9.760 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.109 17.224 -11.444 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.494 15.582 -11.432 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.602 14.761 -12.434 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.274 16.378 -12.390 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.501 16.153 -14.608 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.249 17.097 -13.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.332 15.307 -15.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.935 15.092 -13.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.157 14.150 -14.244 1.00 0.00 H new ATOM 340 N PHE A 25 -3.544 13.360 -8.793 1.00 0.00 N ATOM 341 CA PHE A 25 -2.762 12.154 -9.047 1.00 0.00 C ATOM 342 C PHE A 25 -2.735 11.829 -10.538 1.00 0.00 C ATOM 343 O PHE A 25 -3.360 12.516 -11.346 1.00 0.00 O ATOM 344 CB PHE A 25 -3.339 10.973 -8.265 1.00 0.00 C ATOM 345 CG PHE A 25 -2.911 10.939 -6.826 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.615 10.588 -6.484 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.804 11.259 -5.816 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.217 10.556 -5.161 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.411 11.229 -4.491 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.117 10.876 -4.163 1.00 0.00 C ATOM 0 H PHE A 25 -4.414 13.199 -8.285 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.740 12.335 -8.714 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.427 11.014 -8.311 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.035 10.045 -8.748 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.908 10.336 -7.260 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.818 11.535 -6.067 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.204 10.281 -4.908 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.116 11.482 -3.713 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.809 10.850 -3.128 1.00 0.00 H new ATOM 360 N LEU A 26 -2.008 10.776 -10.894 1.00 0.00 N ATOM 361 CA LEU A 26 -1.899 10.357 -12.287 1.00 0.00 C ATOM 362 C LEU A 26 -2.260 8.884 -12.443 1.00 0.00 C ATOM 363 O LEU A 26 -2.740 8.460 -13.495 1.00 0.00 O ATOM 364 CB LEU A 26 -0.480 10.604 -12.804 1.00 0.00 C ATOM 365 CG LEU A 26 0.095 11.998 -12.547 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.525 12.088 -13.060 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.775 13.062 -13.198 1.00 0.00 C ATOM 0 H LEU A 26 -1.485 10.197 -10.237 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.602 10.948 -12.875 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.184 9.869 -12.349 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.469 10.421 -13.878 1.00 0.00 H new ATOM 0 HG LEU A 26 0.105 12.174 -11.471 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.918 13.087 -12.869 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.143 11.351 -12.547 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.540 11.891 -14.132 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.351 14.047 -13.005 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.817 12.890 -14.273 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.782 13.013 -12.783 1.00 0.00 H new ATOM 379 N CYS A 27 -2.027 8.108 -11.389 1.00 0.00 N ATOM 380 CA CYS A 27 -2.329 6.682 -11.407 1.00 0.00 C ATOM 381 C CYS A 27 -3.837 6.446 -11.417 1.00 0.00 C ATOM 382 O CYS A 27 -4.339 5.599 -12.157 1.00 0.00 O ATOM 383 CB CYS A 27 -1.701 5.991 -10.195 1.00 0.00 C ATOM 384 SG CYS A 27 -1.872 6.920 -8.638 1.00 0.00 S ATOM 0 H CYS A 27 -1.630 8.444 -10.511 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.906 6.257 -12.318 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.159 5.010 -10.072 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.642 5.826 -10.393 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.132 7.037 -8.339 1.00 0.00 H new ATOM 389 N CYS A 28 -4.554 7.200 -10.590 1.00 0.00 N ATOM 390 CA CYS A 28 -6.003 7.073 -10.503 1.00 0.00 C ATOM 391 C CYS A 28 -6.681 8.423 -10.717 1.00 0.00 C ATOM 392 O CYS A 28 -7.819 8.631 -10.297 1.00 0.00 O ATOM 393 CB CYS A 28 -6.404 6.499 -9.143 1.00 0.00 C ATOM 394 SG CYS A 28 -5.557 7.275 -7.728 1.00 0.00 S ATOM 0 H CYS A 28 -4.154 7.905 -9.971 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.331 6.393 -11.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.480 6.614 -9.016 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.194 5.429 -9.136 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.833 6.386 -7.115 1.00 0.00 H new ATOM 399 N GLN A 29 -5.972 9.338 -11.371 1.00 0.00 N ATOM 400 CA GLN A 29 -6.505 10.667 -11.641 1.00 0.00 C ATOM 401 C GLN A 29 -7.372 11.152 -10.482 1.00 0.00 C ATOM 402 O GLN A 29 -8.402 11.790 -10.692 1.00 0.00 O ATOM 403 CB GLN A 29 -7.321 10.661 -12.935 1.00 0.00 C ATOM 404 CG GLN A 29 -6.508 10.290 -14.164 1.00 0.00 C ATOM 405 CD GLN A 29 -5.379 11.265 -14.433 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.512 12.468 -14.202 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.257 10.751 -14.923 1.00 0.00 N ATOM 0 H GLN A 29 -5.027 9.183 -11.723 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.664 11.351 -11.754 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.148 9.958 -12.830 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.759 11.648 -13.083 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.096 9.289 -14.034 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.166 10.253 -15.032 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.190 9.749 -15.099 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.462 11.359 -15.123 1.00 0.00 H new ATOM 416 N GLN A 30 -6.946 10.842 -9.262 1.00 0.00 N ATOM 417 CA GLN A 30 -7.684 11.246 -8.071 1.00 0.00 C ATOM 418 C GLN A 30 -7.275 12.645 -7.625 1.00 0.00 C ATOM 419 O GLN A 30 -6.121 12.882 -7.268 1.00 0.00 O ATOM 420 CB GLN A 30 -7.448 10.247 -6.936 1.00 0.00 C ATOM 421 CG GLN A 30 -8.451 9.104 -6.915 1.00 0.00 C ATOM 422 CD GLN A 30 -8.657 8.536 -5.523 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.673 8.798 -4.879 1.00 0.00 O ATOM 424 NE2 GLN A 30 -7.692 7.754 -5.054 1.00 0.00 N ATOM 0 H GLN A 30 -6.095 10.313 -9.072 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.745 11.260 -8.320 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.443 9.836 -7.028 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.491 10.775 -5.983 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.406 9.456 -7.305 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.108 8.312 -7.580 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.867 7.564 -5.623 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.775 7.343 -4.124 1.00 0.00 H new ATOM 433 N SER A 31 -8.229 13.571 -7.647 1.00 0.00 N ATOM 434 CA SER A 31 -7.967 14.948 -7.249 1.00 0.00 C ATOM 435 C SER A 31 -8.181 15.131 -5.749 1.00 0.00 C ATOM 436 O SER A 31 -8.775 16.115 -5.310 1.00 0.00 O ATOM 437 CB SER A 31 -8.873 15.907 -8.025 1.00 0.00 C ATOM 438 OG SER A 31 -10.240 15.616 -7.795 1.00 0.00 O ATOM 0 H SER A 31 -9.190 13.392 -7.937 1.00 0.00 H new ATOM 0 HA SER A 31 -6.926 15.175 -7.480 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.661 16.934 -7.726 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.657 15.834 -9.091 1.00 0.00 H new ATOM 0 HG SER A 31 -10.798 16.244 -8.301 1.00 0.00 H new ATOM 444 N CYS A 32 -7.690 14.174 -4.968 1.00 0.00 N ATOM 445 CA CYS A 32 -7.827 14.226 -3.517 1.00 0.00 C ATOM 446 C CYS A 32 -6.504 13.894 -2.834 1.00 0.00 C ATOM 447 O CYS A 32 -6.188 12.727 -2.600 1.00 0.00 O ATOM 448 CB CYS A 32 -8.913 13.254 -3.051 1.00 0.00 C ATOM 449 SG CYS A 32 -10.604 13.924 -3.152 1.00 0.00 S ATOM 0 H CYS A 32 -7.194 13.353 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.114 15.240 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.856 12.347 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.709 12.965 -2.020 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.451 13.028 -2.739 1.00 0.00 H new ATOM 454 N LYS A 33 -5.733 14.928 -2.516 1.00 0.00 N ATOM 455 CA LYS A 33 -4.444 14.748 -1.858 1.00 0.00 C ATOM 456 C LYS A 33 -4.491 13.579 -0.880 1.00 0.00 C ATOM 457 O LYS A 33 -3.613 12.718 -0.885 1.00 0.00 O ATOM 458 CB LYS A 33 -4.042 16.028 -1.121 1.00 0.00 C ATOM 459 CG LYS A 33 -2.611 16.013 -0.611 1.00 0.00 C ATOM 460 CD LYS A 33 -2.272 17.289 0.139 1.00 0.00 C ATOM 461 CE LYS A 33 -0.779 17.398 0.410 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.328 16.413 1.432 1.00 0.00 N ATOM 0 H LYS A 33 -5.978 15.900 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.700 14.528 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.171 16.878 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.717 16.180 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.467 15.155 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.926 15.891 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.601 18.151 -0.441 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.817 17.313 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.229 17.237 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.544 18.407 0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.695 16.519 1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.834 16.582 2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.529 15.449 1.097 1.00 0.00 H new ATOM 476 N ALA A 34 -5.522 13.556 -0.041 1.00 0.00 N ATOM 477 CA ALA A 34 -5.685 12.490 0.941 1.00 0.00 C ATOM 478 C ALA A 34 -6.707 11.461 0.469 1.00 0.00 C ATOM 479 O ALA A 34 -7.776 11.319 1.060 1.00 0.00 O ATOM 480 CB ALA A 34 -6.099 13.070 2.285 1.00 0.00 C ATOM 0 H ALA A 34 -6.257 14.263 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.726 11.985 1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.217 12.263 3.009 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.332 13.762 2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.045 13.601 2.176 1.00 0.00 H new ATOM 486 N ALA A 35 -6.370 10.747 -0.600 1.00 0.00 N ATOM 487 CA ALA A 35 -7.258 9.730 -1.149 1.00 0.00 C ATOM 488 C ALA A 35 -6.784 8.329 -0.779 1.00 0.00 C ATOM 489 O ALA A 35 -5.603 8.095 -0.519 1.00 0.00 O ATOM 490 CB ALA A 35 -7.354 9.874 -2.662 1.00 0.00 C ATOM 0 H ALA A 35 -5.489 10.854 -1.103 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.248 9.876 -0.717 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.020 9.108 -3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.747 10.860 -2.909 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.364 9.757 -3.102 1.00 0.00 H new ATOM 496 N PRO A 36 -7.723 7.372 -0.753 1.00 0.00 N ATOM 497 CA PRO A 36 -7.425 5.978 -0.415 1.00 0.00 C ATOM 498 C PRO A 36 -6.608 5.281 -1.498 1.00 0.00 C ATOM 499 O PRO A 36 -6.613 5.695 -2.657 1.00 0.00 O ATOM 500 CB PRO A 36 -8.810 5.337 -0.297 1.00 0.00 C ATOM 501 CG PRO A 36 -9.691 6.180 -1.152 1.00 0.00 C ATOM 502 CD PRO A 36 -9.150 7.579 -1.053 1.00 0.00 C ATOM 0 HA PRO A 36 -6.824 5.899 0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.798 4.302 -0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.155 5.326 0.737 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.683 5.831 -2.184 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.725 6.136 -0.809 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.289 8.131 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.648 8.148 -0.267 1.00 0.00 H new ATOM 510 N GLY A 37 -5.905 4.220 -1.113 1.00 0.00 N ATOM 511 CA GLY A 37 -5.092 3.483 -2.063 1.00 0.00 C ATOM 512 C GLY A 37 -5.895 2.984 -3.248 1.00 0.00 C ATOM 513 O GLY A 37 -6.912 2.311 -3.078 1.00 0.00 O ATOM 0 H GLY A 37 -5.884 3.858 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.284 4.123 -2.419 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.628 2.635 -1.559 1.00 0.00 H new ATOM 517 N CYS A 38 -5.440 3.314 -4.451 1.00 0.00 N ATOM 518 CA CYS A 38 -6.122 2.896 -5.670 1.00 0.00 C ATOM 519 C CYS A 38 -5.704 1.485 -6.071 1.00 0.00 C ATOM 520 O CYS A 38 -6.541 0.658 -6.435 1.00 0.00 O ATOM 521 CB CYS A 38 -5.821 3.873 -6.808 1.00 0.00 C ATOM 522 SG CYS A 38 -4.051 4.015 -7.217 1.00 0.00 S ATOM 0 H CYS A 38 -4.600 3.871 -4.609 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.194 2.896 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.364 3.556 -7.698 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.201 4.858 -6.537 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.537 5.021 -6.575 1.00 0.00 H new ATOM 527 N THR A 39 -4.404 1.217 -6.003 1.00 0.00 N ATOM 528 CA THR A 39 -3.875 -0.093 -6.359 1.00 0.00 C ATOM 529 C THR A 39 -4.330 -1.159 -5.369 1.00 0.00 C ATOM 530 O THR A 39 -3.613 -1.489 -4.424 1.00 0.00 O ATOM 531 CB THR A 39 -2.335 -0.081 -6.411 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.879 1.018 -7.208 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.803 -1.385 -6.986 1.00 0.00 C ATOM 0 H THR A 39 -3.698 1.890 -5.705 1.00 0.00 H new ATOM 0 HA THR A 39 -4.264 -0.332 -7.349 1.00 0.00 H new ATOM 0 HB THR A 39 -1.961 0.029 -5.393 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.628 1.764 -6.624 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.714 -1.353 -7.013 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.126 -2.217 -6.361 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.187 -1.520 -7.997 1.00 0.00 H new