USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 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 15 TYR OH : rot 180:sc= 0.0717 USER MOD Set 1.2: A 16 HIS : no HD1:sc= -1.11 K(o=-0.17,f=-1.2) USER MOD Set 1.3: A 17 SER OG : rot -24:sc= 0.516 USER MOD Set 1.4: A 27 CYS SG : rot 59:sc= 0.378 USER MOD Set 1.5: A 28 CYS SG : rot 149:sc= -1.27 USER MOD Set 1.6: A 30 GLN :FLIP amide:sc= 0.702 F(o=-2.1,f=-0.17) USER MOD Set 1.7: A 38 CYS SG : rot -77:sc= 0.489 USER MOD Set 1.8: A 39 THR OG1 : rot -174:sc= 0.0472 USER MOD Single : A 24 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000604) USER MOD Single : A 29 GLN : amide:sc= -2.25! C(o=-2.3!,f=-3.3!) USER MOD Single : A 31 SER OG : rot 70:sc= 0.505 USER MOD Single : A 32 CYS SG : rot 180:sc= 0.0875 USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0307) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -0.820 1.417 -1.852 1.00 0.00 N ATOM 188 CA TYR A 15 -0.159 2.680 -2.154 1.00 0.00 C ATOM 189 C TYR A 15 -0.548 3.182 -3.541 1.00 0.00 C ATOM 190 O TYR A 15 -1.280 2.515 -4.273 1.00 0.00 O ATOM 191 CB TYR A 15 1.360 2.520 -2.065 1.00 0.00 C ATOM 192 CG TYR A 15 2.001 2.099 -3.368 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.604 0.937 -4.018 1.00 0.00 C ATOM 194 CD2 TYR A 15 3.004 2.864 -3.951 1.00 0.00 C ATOM 195 CE1 TYR A 15 2.187 0.548 -5.208 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.593 2.485 -5.141 1.00 0.00 C ATOM 197 CZ TYR A 15 3.181 1.326 -5.766 1.00 0.00 C ATOM 198 OH TYR A 15 3.763 0.943 -6.953 1.00 0.00 O ATOM 0 HA TYR A 15 -0.484 3.415 -1.417 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.798 3.464 -1.742 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.595 1.781 -1.299 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.825 0.327 -3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.329 3.772 -3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.867 -0.359 -5.699 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.371 3.092 -5.580 1.00 0.00 H new ATOM 0 HH TYR A 15 4.444 1.599 -7.210 1.00 0.00 H new ATOM 208 N HIS A 16 -0.053 4.363 -3.897 1.00 0.00 N ATOM 209 CA HIS A 16 -0.347 4.955 -5.196 1.00 0.00 C ATOM 210 C HIS A 16 0.718 4.573 -6.221 1.00 0.00 C ATOM 211 O HIS A 16 1.889 4.920 -6.072 1.00 0.00 O ATOM 212 CB HIS A 16 -0.436 6.477 -5.079 1.00 0.00 C ATOM 213 CG HIS A 16 -1.807 6.973 -4.740 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.914 6.721 -5.525 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.250 7.710 -3.695 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.976 7.281 -4.977 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.601 7.888 -3.865 1.00 0.00 N ATOM 0 H HIS A 16 0.554 4.929 -3.303 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.308 4.568 -5.535 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.263 6.816 -4.314 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.119 6.925 -6.021 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.652 8.088 -2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.981 7.249 -5.371 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.215 8.405 -3.235 1.00 0.00 H new ATOM 225 N SER A 17 0.301 3.857 -7.260 1.00 0.00 N ATOM 226 CA SER A 17 1.219 3.424 -8.307 1.00 0.00 C ATOM 227 C SER A 17 1.461 4.543 -9.315 1.00 0.00 C ATOM 228 O SER A 17 1.477 4.313 -10.524 1.00 0.00 O ATOM 229 CB SER A 17 0.666 2.189 -9.021 1.00 0.00 C ATOM 230 OG SER A 17 0.895 1.016 -8.260 1.00 0.00 O ATOM 0 H SER A 17 -0.666 3.565 -7.399 1.00 0.00 H new ATOM 0 HA SER A 17 2.170 3.169 -7.839 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.403 2.312 -9.192 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.136 2.089 -9.999 1.00 0.00 H new ATOM 0 HG SER A 17 1.663 1.155 -7.667 1.00 0.00 H new ATOM 236 N GLY A 18 1.648 5.758 -8.808 1.00 0.00 N ATOM 237 CA GLY A 18 1.885 6.896 -9.677 1.00 0.00 C ATOM 238 C GLY A 18 2.411 8.101 -8.924 1.00 0.00 C ATOM 239 O GLY A 18 2.836 7.987 -7.774 1.00 0.00 O ATOM 0 H GLY A 18 1.640 5.974 -7.811 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.599 6.615 -10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.957 7.164 -10.181 1.00 0.00 H new ATOM 243 N PHE A 19 2.384 9.261 -9.572 1.00 0.00 N ATOM 244 CA PHE A 19 2.864 10.493 -8.956 1.00 0.00 C ATOM 245 C PHE A 19 1.739 11.518 -8.842 1.00 0.00 C ATOM 246 O PHE A 19 0.765 11.474 -9.593 1.00 0.00 O ATOM 247 CB PHE A 19 4.021 11.077 -9.769 1.00 0.00 C ATOM 248 CG PHE A 19 5.088 10.073 -10.101 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.064 9.748 -9.172 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.114 9.454 -11.341 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.047 8.825 -9.476 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.095 8.530 -11.649 1.00 0.00 C ATOM 253 CZ PHE A 19 7.062 8.215 -10.714 1.00 0.00 C ATOM 0 H PHE A 19 2.035 9.374 -10.524 1.00 0.00 H new ATOM 0 HA PHE A 19 3.218 10.255 -7.953 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.628 11.497 -10.695 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.468 11.899 -9.210 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.056 10.221 -8.201 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.359 9.696 -12.075 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.803 8.581 -8.745 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.105 8.055 -12.619 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.829 7.492 -10.951 1.00 0.00 H new ATOM 263 N PHE A 20 1.882 12.440 -7.896 1.00 0.00 N ATOM 264 CA PHE A 20 0.878 13.476 -7.681 1.00 0.00 C ATOM 265 C PHE A 20 1.392 14.835 -8.145 1.00 0.00 C ATOM 266 O PHE A 20 2.215 15.463 -7.476 1.00 0.00 O ATOM 267 CB PHE A 20 0.491 13.542 -6.202 1.00 0.00 C ATOM 268 CG PHE A 20 -0.596 14.536 -5.911 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.305 15.885 -5.790 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.909 14.121 -5.758 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.304 16.802 -5.521 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.913 15.034 -5.490 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.609 16.376 -5.372 1.00 0.00 C ATOM 0 H PHE A 20 2.683 12.491 -7.266 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.004 13.220 -8.269 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.166 12.554 -5.875 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.373 13.798 -5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.714 16.224 -5.907 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.151 13.073 -5.849 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.064 17.851 -5.427 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.933 14.698 -5.373 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.391 17.091 -5.163 1.00 0.00 H new ATOM 283 N VAL A 21 0.901 15.286 -9.295 1.00 0.00 N ATOM 284 CA VAL A 21 1.309 16.572 -9.849 1.00 0.00 C ATOM 285 C VAL A 21 0.097 17.413 -10.237 1.00 0.00 C ATOM 286 O VAL A 21 -1.024 16.910 -10.305 1.00 0.00 O ATOM 287 CB VAL A 21 2.210 16.389 -11.085 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.495 15.668 -10.707 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.469 15.636 -12.178 1.00 0.00 C ATOM 0 H VAL A 21 0.220 14.780 -9.861 1.00 0.00 H new ATOM 0 HA VAL A 21 1.871 17.088 -9.071 1.00 0.00 H new ATOM 0 HB VAL A 21 2.474 17.374 -11.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.119 15.548 -11.593 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.034 16.252 -9.960 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.255 14.687 -10.297 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.121 15.516 -13.043 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.173 14.654 -11.807 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.581 16.197 -12.468 1.00 0.00 H new ATOM 299 N ASP A 22 0.332 18.695 -10.491 1.00 0.00 N ATOM 300 CA ASP A 22 -0.740 19.606 -10.875 1.00 0.00 C ATOM 301 C ASP A 22 -1.922 19.489 -9.917 1.00 0.00 C ATOM 302 O ASP A 22 -3.078 19.494 -10.337 1.00 0.00 O ATOM 303 CB ASP A 22 -1.197 19.318 -12.305 1.00 0.00 C ATOM 304 CG ASP A 22 -1.838 20.525 -12.963 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.052 20.737 -12.760 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.125 21.257 -13.680 1.00 0.00 O ATOM 0 H ASP A 22 1.254 19.127 -10.438 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.353 20.624 -10.824 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.341 18.996 -12.899 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.908 18.492 -12.297 1.00 0.00 H new ATOM 311 N GLY A 23 -1.622 19.381 -8.625 1.00 0.00 N ATOM 312 CA GLY A 23 -2.670 19.263 -7.628 1.00 0.00 C ATOM 313 C GLY A 23 -3.595 18.092 -7.896 1.00 0.00 C ATOM 314 O GLY A 23 -4.808 18.195 -7.713 1.00 0.00 O ATOM 0 H GLY A 23 -0.673 19.373 -8.252 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.219 19.148 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.252 20.184 -7.606 1.00 0.00 H new ATOM 318 N LYS A 24 -3.021 16.975 -8.330 1.00 0.00 N ATOM 319 CA LYS A 24 -3.801 15.779 -8.623 1.00 0.00 C ATOM 320 C LYS A 24 -2.891 14.569 -8.816 1.00 0.00 C ATOM 321 O LYS A 24 -1.667 14.687 -8.758 1.00 0.00 O ATOM 322 CB LYS A 24 -4.652 15.994 -9.878 1.00 0.00 C ATOM 323 CG LYS A 24 -6.015 16.599 -9.591 1.00 0.00 C ATOM 324 CD LYS A 24 -7.031 16.214 -10.654 1.00 0.00 C ATOM 325 CE LYS A 24 -6.858 17.044 -11.916 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.451 18.402 -11.772 1.00 0.00 N ATOM 0 H LYS A 24 -2.018 16.873 -8.487 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.457 15.587 -7.774 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.112 16.645 -10.566 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.787 15.038 -10.384 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.364 16.264 -8.614 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.930 17.685 -9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.924 15.156 -10.895 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.039 16.351 -10.262 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.797 17.134 -12.149 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.326 16.530 -12.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.327 18.931 -12.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.465 18.317 -11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.975 18.908 -10.998 1.00 0.00 H new ATOM 340 N PHE A 25 -3.496 13.410 -9.047 1.00 0.00 N ATOM 341 CA PHE A 25 -2.740 12.179 -9.248 1.00 0.00 C ATOM 342 C PHE A 25 -2.679 11.815 -10.729 1.00 0.00 C ATOM 343 O PHE A 25 -3.315 12.457 -11.565 1.00 0.00 O ATOM 344 CB PHE A 25 -3.370 11.033 -8.455 1.00 0.00 C ATOM 345 CG PHE A 25 -3.216 11.177 -6.968 1.00 0.00 C ATOM 346 CD1 PHE A 25 -2.067 10.737 -6.330 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.221 11.752 -6.206 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.922 10.870 -4.962 1.00 0.00 C ATOM 349 CE2 PHE A 25 -4.082 11.886 -4.838 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.931 11.443 -4.215 1.00 0.00 C ATOM 0 H PHE A 25 -4.508 13.296 -9.100 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.724 12.343 -8.890 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.431 10.974 -8.698 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.918 10.092 -8.770 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.275 10.285 -6.909 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.123 12.099 -6.687 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.020 10.526 -4.478 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.872 12.337 -4.256 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.821 11.545 -3.145 1.00 0.00 H new ATOM 360 N LEU A 26 -1.907 10.781 -11.045 1.00 0.00 N ATOM 361 CA LEU A 26 -1.761 10.330 -12.425 1.00 0.00 C ATOM 362 C LEU A 26 -2.122 8.854 -12.557 1.00 0.00 C ATOM 363 O LEU A 26 -2.602 8.413 -13.602 1.00 0.00 O ATOM 364 CB LEU A 26 -0.328 10.560 -12.909 1.00 0.00 C ATOM 365 CG LEU A 26 0.248 11.955 -12.662 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.711 12.010 -13.073 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.559 13.005 -13.414 1.00 0.00 C ATOM 0 H LEU A 26 -1.373 10.240 -10.365 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.445 10.910 -13.044 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.320 9.830 -12.423 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.290 10.357 -13.979 1.00 0.00 H new ATOM 0 HG LEU A 26 0.184 12.170 -11.595 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.103 13.010 -12.890 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.280 11.285 -12.491 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.800 11.774 -14.133 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.136 13.992 -13.227 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.526 12.792 -14.483 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.593 12.983 -13.071 1.00 0.00 H new ATOM 379 N CYS A 27 -1.891 8.096 -11.491 1.00 0.00 N ATOM 380 CA CYS A 27 -2.194 6.671 -11.485 1.00 0.00 C ATOM 381 C CYS A 27 -3.702 6.435 -11.476 1.00 0.00 C ATOM 382 O CYS A 27 -4.203 5.528 -12.142 1.00 0.00 O ATOM 383 CB CYS A 27 -1.555 5.996 -10.270 1.00 0.00 C ATOM 384 SG CYS A 27 -1.687 6.961 -8.729 1.00 0.00 S ATOM 0 H CYS A 27 -1.494 8.446 -10.619 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.780 6.234 -12.394 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.024 5.024 -10.119 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.502 5.812 -10.482 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.940 7.178 -8.459 1.00 0.00 H new ATOM 389 N CYS A 28 -4.419 7.257 -10.718 1.00 0.00 N ATOM 390 CA CYS A 28 -5.869 7.139 -10.622 1.00 0.00 C ATOM 391 C CYS A 28 -6.549 8.439 -11.041 1.00 0.00 C ATOM 392 O CYS A 28 -7.716 8.443 -11.433 1.00 0.00 O ATOM 393 CB CYS A 28 -6.279 6.774 -9.194 1.00 0.00 C ATOM 394 SG CYS A 28 -5.370 7.684 -7.904 1.00 0.00 S ATOM 0 H CYS A 28 -4.020 8.012 -10.161 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.189 6.347 -11.299 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.346 6.963 -9.074 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.126 5.705 -9.046 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.134 7.841 -6.864 1.00 0.00 H new ATOM 399 N GLN A 29 -5.811 9.541 -10.956 1.00 0.00 N ATOM 400 CA GLN A 29 -6.343 10.847 -11.326 1.00 0.00 C ATOM 401 C GLN A 29 -7.568 11.195 -10.485 1.00 0.00 C ATOM 402 O GLN A 29 -8.567 11.691 -11.004 1.00 0.00 O ATOM 403 CB GLN A 29 -6.707 10.871 -12.811 1.00 0.00 C ATOM 404 CG GLN A 29 -5.538 10.547 -13.729 1.00 0.00 C ATOM 405 CD GLN A 29 -4.759 11.780 -14.139 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.155 12.908 -13.840 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.642 11.573 -14.828 1.00 0.00 N ATOM 0 H GLN A 29 -4.843 9.555 -10.634 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.571 11.592 -11.136 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.509 10.156 -12.992 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.096 11.857 -13.066 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.868 9.850 -13.226 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.910 10.044 -14.621 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.351 10.622 -15.054 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.075 12.365 -15.131 1.00 0.00 H new ATOM 416 N GLN A 30 -7.480 10.929 -9.186 1.00 0.00 N ATOM 417 CA GLN A 30 -8.582 11.213 -8.274 1.00 0.00 C ATOM 418 C GLN A 30 -8.709 12.712 -8.021 1.00 0.00 C ATOM 419 O GLN A 30 -7.840 13.492 -8.412 1.00 0.00 O ATOM 420 CB GLN A 30 -8.380 10.476 -6.949 1.00 0.00 C ATOM 421 CG GLN A 30 -8.637 8.980 -7.039 1.00 0.00 C ATOM 422 CD GLN A 30 -8.375 8.263 -5.729 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.119 8.255 -5.299 1.00 0.00 O flip ATOM 424 NE2 GLN A 30 -9.292 7.723 -5.110 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.659 10.518 -8.742 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.503 10.863 -8.740 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.359 10.641 -6.603 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.044 10.906 -6.199 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.670 8.810 -7.341 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.003 8.552 -7.816 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.243 7.754 -5.478 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.101 7.245 -4.229 1.00 0.00 H new ATOM 433 N SER A 31 -9.795 13.107 -7.366 1.00 0.00 N ATOM 434 CA SER A 31 -10.036 14.514 -7.065 1.00 0.00 C ATOM 435 C SER A 31 -9.739 14.815 -5.598 1.00 0.00 C ATOM 436 O SER A 31 -10.479 15.545 -4.940 1.00 0.00 O ATOM 437 CB SER A 31 -11.483 14.886 -7.390 1.00 0.00 C ATOM 438 OG SER A 31 -12.373 14.380 -6.410 1.00 0.00 O ATOM 0 H SER A 31 -10.522 12.474 -7.033 1.00 0.00 H new ATOM 0 HA SER A 31 -9.367 15.112 -7.683 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.579 15.970 -7.447 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.752 14.490 -8.369 1.00 0.00 H new ATOM 0 HG SER A 31 -12.252 14.874 -5.572 1.00 0.00 H new ATOM 444 N CYS A 32 -8.650 14.245 -5.093 1.00 0.00 N ATOM 445 CA CYS A 32 -8.253 14.450 -3.706 1.00 0.00 C ATOM 446 C CYS A 32 -6.742 14.638 -3.594 1.00 0.00 C ATOM 447 O CYS A 32 -6.012 14.486 -4.573 1.00 0.00 O ATOM 448 CB CYS A 32 -8.694 13.264 -2.846 1.00 0.00 C ATOM 449 SG CYS A 32 -9.004 13.684 -1.102 1.00 0.00 S ATOM 0 H CYS A 32 -8.027 13.637 -5.624 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.742 15.355 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.602 12.838 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.927 12.491 -2.891 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.374 12.617 -0.458 1.00 0.00 H new ATOM 454 N LYS A 33 -6.281 14.970 -2.393 1.00 0.00 N ATOM 455 CA LYS A 33 -4.858 15.177 -2.151 1.00 0.00 C ATOM 456 C LYS A 33 -4.252 13.986 -1.415 1.00 0.00 C ATOM 457 O LYS A 33 -3.219 13.453 -1.822 1.00 0.00 O ATOM 458 CB LYS A 33 -4.639 16.456 -1.339 1.00 0.00 C ATOM 459 CG LYS A 33 -3.175 16.778 -1.093 1.00 0.00 C ATOM 460 CD LYS A 33 -2.562 17.523 -2.267 1.00 0.00 C ATOM 461 CE LYS A 33 -2.824 19.019 -2.176 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.947 19.675 -1.167 1.00 0.00 N ATOM 0 H LYS A 33 -6.872 15.101 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.362 15.276 -3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.103 17.292 -1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.147 16.359 -0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.081 17.381 -0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.623 15.854 -0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.488 17.342 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.973 17.137 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.660 19.476 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.868 19.190 -1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.032 20.708 -1.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.236 19.381 -0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.959 19.395 -1.331 1.00 0.00 H new ATOM 476 N ALA A 34 -4.901 13.574 -0.331 1.00 0.00 N ATOM 477 CA ALA A 34 -4.427 12.443 0.459 1.00 0.00 C ATOM 478 C ALA A 34 -5.376 11.256 0.343 1.00 0.00 C ATOM 479 O ALA A 34 -5.665 10.581 1.330 1.00 0.00 O ATOM 480 CB ALA A 34 -4.262 12.850 1.915 1.00 0.00 C ATOM 0 H ALA A 34 -5.756 14.006 0.020 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.457 12.138 0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.908 11.997 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.538 13.662 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.221 13.183 2.311 1.00 0.00 H new ATOM 486 N ALA A 35 -5.859 11.007 -0.870 1.00 0.00 N ATOM 487 CA ALA A 35 -6.776 9.901 -1.115 1.00 0.00 C ATOM 488 C ALA A 35 -6.088 8.558 -0.890 1.00 0.00 C ATOM 489 O ALA A 35 -4.863 8.469 -0.798 1.00 0.00 O ATOM 490 CB ALA A 35 -7.334 9.980 -2.529 1.00 0.00 C ATOM 0 H ALA A 35 -5.630 11.557 -1.698 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.600 9.981 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.017 9.148 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.870 10.921 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.515 9.928 -3.247 1.00 0.00 H new ATOM 496 N PRO A 36 -6.892 7.489 -0.798 1.00 0.00 N ATOM 497 CA PRO A 36 -6.382 6.131 -0.584 1.00 0.00 C ATOM 498 C PRO A 36 -5.639 5.592 -1.801 1.00 0.00 C ATOM 499 O PRO A 36 -5.860 6.040 -2.925 1.00 0.00 O ATOM 500 CB PRO A 36 -7.649 5.312 -0.324 1.00 0.00 C ATOM 501 CG PRO A 36 -8.735 6.069 -1.009 1.00 0.00 C ATOM 502 CD PRO A 36 -8.361 7.521 -0.899 1.00 0.00 C ATOM 0 HA PRO A 36 -5.659 6.092 0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.557 4.302 -0.724 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.846 5.215 0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.823 5.767 -2.053 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.700 5.878 -0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.692 8.088 -1.769 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.814 7.987 -0.024 1.00 0.00 H new ATOM 510 N GLY A 37 -4.756 4.625 -1.569 1.00 0.00 N ATOM 511 CA GLY A 37 -3.994 4.039 -2.657 1.00 0.00 C ATOM 512 C GLY A 37 -4.878 3.363 -3.685 1.00 0.00 C ATOM 513 O GLY A 37 -5.256 2.202 -3.523 1.00 0.00 O ATOM 0 H GLY A 37 -4.555 4.237 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.405 4.816 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.290 3.311 -2.253 1.00 0.00 H new ATOM 517 N CYS A 38 -5.210 4.090 -4.748 1.00 0.00 N ATOM 518 CA CYS A 38 -6.057 3.554 -5.806 1.00 0.00 C ATOM 519 C CYS A 38 -5.796 2.065 -6.012 1.00 0.00 C ATOM 520 O CYS A 38 -6.713 1.295 -6.298 1.00 0.00 O ATOM 521 CB CYS A 38 -5.815 4.311 -7.114 1.00 0.00 C ATOM 522 SG CYS A 38 -4.070 4.352 -7.636 1.00 0.00 S ATOM 0 H CYS A 38 -4.905 5.052 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.097 3.684 -5.505 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.409 3.850 -7.903 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.174 5.334 -7.001 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.425 5.230 -6.926 1.00 0.00 H new ATOM 527 N THR A 39 -4.536 1.665 -5.863 1.00 0.00 N ATOM 528 CA THR A 39 -4.152 0.269 -6.032 1.00 0.00 C ATOM 529 C THR A 39 -4.622 -0.577 -4.854 1.00 0.00 C ATOM 530 O THR A 39 -3.819 -0.993 -4.018 1.00 0.00 O ATOM 531 CB THR A 39 -2.627 0.120 -6.182 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.148 0.991 -7.213 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.252 -1.318 -6.510 1.00 0.00 C ATOM 0 H THR A 39 -3.765 2.289 -5.626 1.00 0.00 H new ATOM 0 HA THR A 39 -4.635 -0.084 -6.944 1.00 0.00 H new ATOM 0 HB THR A 39 -2.163 0.392 -5.234 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.194 0.825 -7.365 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.170 -1.398 -6.611 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.591 -1.974 -5.708 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.727 -1.613 -7.446 1.00 0.00 H new