USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 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 16 HIS : +bothHN:sc= 0.102 K(o=-2.8,f=-8!) USER MOD Set 1.2: A 27 CYS SG : rot 64:sc= 0.00962 USER MOD Set 1.3: A 28 CYS SG : rot 145:sc= -1.81 USER MOD Set 1.4: A 30 GLN :FLIP amide:sc= -1.21 F(o=-3.8!,f=-2.8) USER MOD Set 1.5: A 38 CYS SG : rot -133:sc= 0.115 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -125:sc= -0.13 (180deg=-1.52!) USER MOD Single : A 29 GLN : amide:sc= -0.556 K(o=-0.56,f=-1.4) 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+ -118:sc= 0.0777 (180deg=-0.0573) USER MOD Single : A 39 THR OG1 : rot -95:sc= 0.989 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.520 1.661 -1.736 1.00 0.00 N ATOM 188 CA TYR A 15 -0.760 2.862 -2.068 1.00 0.00 C ATOM 189 C TYR A 15 -1.111 3.358 -3.468 1.00 0.00 C ATOM 190 O TYR A 15 -1.927 2.756 -4.167 1.00 0.00 O ATOM 191 CB TYR A 15 0.741 2.583 -1.975 1.00 0.00 C ATOM 192 CG TYR A 15 1.200 1.440 -2.853 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.096 1.517 -4.237 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.737 0.285 -2.299 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.514 0.476 -5.043 1.00 0.00 C ATOM 196 CE2 TYR A 15 2.159 -0.760 -3.098 1.00 0.00 C ATOM 197 CZ TYR A 15 2.045 -0.660 -4.469 1.00 0.00 C ATOM 198 OH TYR A 15 2.464 -1.700 -5.268 1.00 0.00 O ATOM 0 HA TYR A 15 -1.023 3.639 -1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.287 3.485 -2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.997 2.360 -0.939 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.681 2.406 -4.690 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.826 0.203 -1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.425 0.551 -6.117 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.576 -1.651 -2.652 1.00 0.00 H new ATOM 0 HH TYR A 15 2.813 -2.423 -4.707 1.00 0.00 H new ATOM 208 N HIS A 16 -0.486 4.461 -3.870 1.00 0.00 N ATOM 209 CA HIS A 16 -0.730 5.039 -5.187 1.00 0.00 C ATOM 210 C HIS A 16 0.473 4.832 -6.102 1.00 0.00 C ATOM 211 O HIS A 16 1.556 5.360 -5.850 1.00 0.00 O ATOM 212 CB HIS A 16 -1.040 6.531 -5.063 1.00 0.00 C ATOM 213 CG HIS A 16 -2.415 6.815 -4.541 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.551 6.706 -5.315 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.833 7.206 -3.315 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.608 7.018 -4.587 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.200 7.325 -3.369 1.00 0.00 N ATOM 0 H HIS A 16 0.192 4.971 -3.304 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.590 4.532 -5.625 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.307 6.992 -4.402 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.927 7.000 -6.041 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.572 6.428 -6.296 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.208 7.390 -2.454 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.632 7.021 -4.930 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.802 7.605 -2.595 1.00 0.00 H new ATOM 225 N SER A 17 0.275 4.058 -7.166 1.00 0.00 N ATOM 226 CA SER A 17 1.345 3.778 -8.116 1.00 0.00 C ATOM 227 C SER A 17 1.514 4.932 -9.100 1.00 0.00 C ATOM 228 O SER A 17 1.646 4.720 -10.305 1.00 0.00 O ATOM 229 CB SER A 17 1.053 2.483 -8.876 1.00 0.00 C ATOM 230 OG SER A 17 -0.180 2.565 -9.569 1.00 0.00 O ATOM 0 H SER A 17 -0.616 3.615 -7.391 1.00 0.00 H new ATOM 0 HA SER A 17 2.274 3.662 -7.557 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.858 2.283 -9.583 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.026 1.646 -8.178 1.00 0.00 H new ATOM 0 HG SER A 17 -0.343 1.726 -10.048 1.00 0.00 H new ATOM 236 N GLY A 18 1.509 6.153 -8.576 1.00 0.00 N ATOM 237 CA GLY A 18 1.662 7.323 -9.421 1.00 0.00 C ATOM 238 C GLY A 18 2.266 8.499 -8.680 1.00 0.00 C ATOM 239 O GLY A 18 2.983 8.320 -7.695 1.00 0.00 O ATOM 0 H GLY A 18 1.402 6.353 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.293 7.072 -10.273 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.689 7.610 -9.819 1.00 0.00 H new ATOM 243 N PHE A 19 1.976 9.707 -9.153 1.00 0.00 N ATOM 244 CA PHE A 19 2.498 10.918 -8.529 1.00 0.00 C ATOM 245 C PHE A 19 1.431 12.006 -8.478 1.00 0.00 C ATOM 246 O PHE A 19 0.340 11.849 -9.027 1.00 0.00 O ATOM 247 CB PHE A 19 3.722 11.424 -9.293 1.00 0.00 C ATOM 248 CG PHE A 19 4.988 10.689 -8.952 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.623 10.904 -7.740 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.541 9.783 -9.844 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.789 10.231 -7.424 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.705 9.107 -9.533 1.00 0.00 C ATOM 253 CZ PHE A 19 7.329 9.329 -8.321 1.00 0.00 C ATOM 0 H PHE A 19 1.383 9.873 -9.966 1.00 0.00 H new ATOM 0 HA PHE A 19 2.792 10.673 -7.508 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.536 11.333 -10.363 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.859 12.485 -9.082 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.203 11.605 -7.034 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.056 9.604 -10.792 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.277 10.410 -6.477 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.127 8.405 -10.237 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.237 8.799 -8.075 1.00 0.00 H new ATOM 263 N PHE A 20 1.753 13.112 -7.815 1.00 0.00 N ATOM 264 CA PHE A 20 0.822 14.228 -7.690 1.00 0.00 C ATOM 265 C PHE A 20 1.277 15.414 -8.536 1.00 0.00 C ATOM 266 O PHE A 20 2.124 16.201 -8.115 1.00 0.00 O ATOM 267 CB PHE A 20 0.692 14.651 -6.225 1.00 0.00 C ATOM 268 CG PHE A 20 -0.424 15.625 -5.979 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.740 15.266 -6.221 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.157 16.899 -5.505 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.770 16.160 -5.995 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.182 17.797 -5.276 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.490 17.427 -5.522 1.00 0.00 C ATOM 0 H PHE A 20 2.652 13.260 -7.356 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.152 13.898 -8.053 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.531 13.764 -5.612 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.632 15.097 -5.899 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.964 14.276 -6.591 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.864 17.194 -5.312 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.792 15.868 -6.188 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.961 18.787 -4.905 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.293 18.128 -5.345 1.00 0.00 H new ATOM 283 N VAL A 21 0.709 15.533 -9.731 1.00 0.00 N ATOM 284 CA VAL A 21 1.056 16.621 -10.636 1.00 0.00 C ATOM 285 C VAL A 21 -0.187 17.388 -11.075 1.00 0.00 C ATOM 286 O VAL A 21 -1.204 16.791 -11.433 1.00 0.00 O ATOM 287 CB VAL A 21 1.792 16.101 -11.886 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.129 17.249 -12.824 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.046 15.341 -11.485 1.00 0.00 C ATOM 0 H VAL A 21 0.006 14.889 -10.095 1.00 0.00 H new ATOM 0 HA VAL A 21 1.718 17.290 -10.086 1.00 0.00 H new ATOM 0 HB VAL A 21 1.133 15.414 -12.417 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.648 16.862 -13.701 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.210 17.745 -13.136 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.770 17.964 -12.308 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.554 14.980 -12.379 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.712 16.003 -10.931 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.772 14.494 -10.856 1.00 0.00 H new ATOM 299 N ASP A 22 -0.099 18.713 -11.047 1.00 0.00 N ATOM 300 CA ASP A 22 -1.217 19.563 -11.442 1.00 0.00 C ATOM 301 C ASP A 22 -2.376 19.429 -10.459 1.00 0.00 C ATOM 302 O ASP A 22 -3.538 19.376 -10.859 1.00 0.00 O ATOM 303 CB ASP A 22 -1.684 19.202 -12.854 1.00 0.00 C ATOM 304 CG ASP A 22 -2.329 20.373 -13.567 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.459 20.749 -13.189 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.704 20.916 -14.502 1.00 0.00 O ATOM 0 H ASP A 22 0.735 19.222 -10.755 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.876 20.598 -11.433 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.832 18.850 -13.436 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.395 18.378 -12.799 1.00 0.00 H new ATOM 311 N GLY A 23 -2.050 19.376 -9.172 1.00 0.00 N ATOM 312 CA GLY A 23 -3.075 19.249 -8.153 1.00 0.00 C ATOM 313 C GLY A 23 -3.956 18.033 -8.364 1.00 0.00 C ATOM 314 O GLY A 23 -5.166 18.088 -8.146 1.00 0.00 O ATOM 0 H GLY A 23 -1.095 19.419 -8.817 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.602 19.186 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.694 20.146 -8.151 1.00 0.00 H new ATOM 318 N LYS A 24 -3.348 16.932 -8.793 1.00 0.00 N ATOM 319 CA LYS A 24 -4.085 15.697 -9.036 1.00 0.00 C ATOM 320 C LYS A 24 -3.131 14.522 -9.220 1.00 0.00 C ATOM 321 O LYS A 24 -1.990 14.697 -9.649 1.00 0.00 O ATOM 322 CB LYS A 24 -4.974 15.844 -10.273 1.00 0.00 C ATOM 323 CG LYS A 24 -5.895 14.659 -10.505 1.00 0.00 C ATOM 324 CD LYS A 24 -6.833 14.902 -11.675 1.00 0.00 C ATOM 325 CE LYS A 24 -6.176 14.551 -13.001 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.356 15.676 -13.529 1.00 0.00 N ATOM 0 H LYS A 24 -2.347 16.870 -8.980 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.712 15.501 -8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.576 16.747 -10.172 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.342 15.979 -11.150 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.299 13.766 -10.694 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.478 14.468 -9.604 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.737 14.307 -11.547 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.139 15.948 -11.686 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.545 13.671 -12.872 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.944 14.289 -13.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.668 15.911 -14.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.471 16.508 -12.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.354 15.396 -13.548 1.00 0.00 H new ATOM 340 N PHE A 25 -3.605 13.324 -8.895 1.00 0.00 N ATOM 341 CA PHE A 25 -2.793 12.119 -9.025 1.00 0.00 C ATOM 342 C PHE A 25 -2.664 11.706 -10.488 1.00 0.00 C ATOM 343 O PHE A 25 -3.317 12.273 -11.366 1.00 0.00 O ATOM 344 CB PHE A 25 -3.406 10.976 -8.214 1.00 0.00 C ATOM 345 CG PHE A 25 -2.988 10.975 -6.771 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.646 11.014 -6.424 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.936 10.933 -5.761 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.258 11.013 -5.097 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.554 10.933 -4.433 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.214 10.972 -4.101 1.00 0.00 C ATOM 0 H PHE A 25 -4.547 13.161 -8.540 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.798 12.338 -8.638 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.492 11.043 -8.269 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.122 10.026 -8.667 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.895 11.046 -7.200 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.985 10.900 -6.015 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.210 11.044 -4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.303 10.903 -3.655 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.914 10.970 -3.064 1.00 0.00 H new ATOM 360 N LEU A 26 -1.816 10.716 -10.745 1.00 0.00 N ATOM 361 CA LEU A 26 -1.599 10.225 -12.101 1.00 0.00 C ATOM 362 C LEU A 26 -2.068 8.781 -12.240 1.00 0.00 C ATOM 363 O LEU A 26 -2.449 8.343 -13.326 1.00 0.00 O ATOM 364 CB LEU A 26 -0.119 10.331 -12.473 1.00 0.00 C ATOM 365 CG LEU A 26 0.360 11.707 -12.941 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.392 12.685 -11.776 1.00 0.00 C ATOM 367 CD2 LEU A 26 1.732 11.601 -13.589 1.00 0.00 C ATOM 0 H LEU A 26 -1.267 10.237 -10.031 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.183 10.844 -12.782 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.474 10.037 -11.607 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.089 9.608 -13.262 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.343 12.083 -13.685 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.735 13.658 -12.127 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.609 12.783 -11.356 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.073 12.315 -11.009 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.057 12.589 -13.916 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.446 11.204 -12.867 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.678 10.934 -14.449 1.00 0.00 H new ATOM 379 N CYS A 27 -2.039 8.047 -11.133 1.00 0.00 N ATOM 380 CA CYS A 27 -2.463 6.651 -11.130 1.00 0.00 C ATOM 381 C CYS A 27 -3.979 6.543 -11.258 1.00 0.00 C ATOM 382 O CYS A 27 -4.490 5.796 -12.094 1.00 0.00 O ATOM 383 CB CYS A 27 -1.997 5.959 -9.847 1.00 0.00 C ATOM 384 SG CYS A 27 -2.206 6.963 -8.342 1.00 0.00 S ATOM 0 H CYS A 27 -1.727 8.395 -10.227 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.008 6.156 -11.988 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.550 5.027 -9.729 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.945 5.695 -9.951 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.471 7.189 -8.143 1.00 0.00 H new ATOM 389 N CYS A 28 -4.693 7.293 -10.426 1.00 0.00 N ATOM 390 CA CYS A 28 -6.150 7.282 -10.445 1.00 0.00 C ATOM 391 C CYS A 28 -6.702 8.690 -10.646 1.00 0.00 C ATOM 392 O CYS A 28 -7.845 8.976 -10.290 1.00 0.00 O ATOM 393 CB CYS A 28 -6.694 6.691 -9.142 1.00 0.00 C ATOM 394 SG CYS A 28 -5.873 7.318 -7.642 1.00 0.00 S ATOM 0 H CYS A 28 -4.285 7.917 -9.729 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.472 6.661 -11.281 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.761 6.905 -9.076 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.588 5.607 -9.175 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.743 7.421 -6.682 1.00 0.00 H new ATOM 399 N GLN A 29 -5.882 9.565 -11.221 1.00 0.00 N ATOM 400 CA GLN A 29 -6.288 10.942 -11.470 1.00 0.00 C ATOM 401 C GLN A 29 -7.211 11.446 -10.365 1.00 0.00 C ATOM 402 O GLN A 29 -8.169 12.173 -10.628 1.00 0.00 O ATOM 403 CB GLN A 29 -6.987 11.054 -12.826 1.00 0.00 C ATOM 404 CG GLN A 29 -6.026 11.147 -14.000 1.00 0.00 C ATOM 405 CD GLN A 29 -5.278 9.852 -14.246 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.837 8.764 -14.107 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.008 9.962 -14.614 1.00 0.00 N ATOM 0 H GLN A 29 -4.933 9.344 -11.523 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.391 11.562 -11.480 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.634 10.188 -12.965 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.630 11.934 -12.823 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.581 11.418 -14.898 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.309 11.947 -13.815 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.585 10.884 -14.717 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.455 9.124 -14.794 1.00 0.00 H new ATOM 416 N GLN A 30 -6.917 11.054 -9.130 1.00 0.00 N ATOM 417 CA GLN A 30 -7.723 11.464 -7.986 1.00 0.00 C ATOM 418 C GLN A 30 -7.253 12.811 -7.445 1.00 0.00 C ATOM 419 O GLN A 30 -6.245 12.891 -6.743 1.00 0.00 O ATOM 420 CB GLN A 30 -7.657 10.407 -6.883 1.00 0.00 C ATOM 421 CG GLN A 30 -8.675 9.290 -7.049 1.00 0.00 C ATOM 422 CD GLN A 30 -9.117 8.701 -5.723 1.00 0.00 C ATOM 423 OE1 GLN A 30 -8.330 7.771 -5.197 1.00 0.00 O flip ATOM 424 NE2 GLN A 30 -10.155 9.079 -5.178 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.127 10.453 -8.896 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.756 11.566 -8.319 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.656 9.975 -6.864 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.814 10.890 -5.919 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.546 9.673 -7.580 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.246 8.502 -7.667 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.730 9.797 -5.619 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.439 8.674 -4.286 1.00 0.00 H new ATOM 433 N SER A 31 -7.990 13.866 -7.775 1.00 0.00 N ATOM 434 CA SER A 31 -7.647 15.210 -7.326 1.00 0.00 C ATOM 435 C SER A 31 -7.228 15.202 -5.859 1.00 0.00 C ATOM 436 O SER A 31 -6.313 15.923 -5.458 1.00 0.00 O ATOM 437 CB SER A 31 -8.832 16.155 -7.525 1.00 0.00 C ATOM 438 OG SER A 31 -9.039 16.433 -8.899 1.00 0.00 O ATOM 0 H SER A 31 -8.829 13.816 -8.352 1.00 0.00 H new ATOM 0 HA SER A 31 -6.807 15.563 -7.924 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.732 15.709 -7.102 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.654 17.085 -6.986 1.00 0.00 H new ATOM 0 HG SER A 31 -9.803 17.038 -8.999 1.00 0.00 H new ATOM 444 N CYS A 32 -7.905 14.381 -5.062 1.00 0.00 N ATOM 445 CA CYS A 32 -7.605 14.278 -3.639 1.00 0.00 C ATOM 446 C CYS A 32 -6.220 13.676 -3.417 1.00 0.00 C ATOM 447 O CYS A 32 -5.803 12.767 -4.135 1.00 0.00 O ATOM 448 CB CYS A 32 -8.662 13.425 -2.934 1.00 0.00 C ATOM 449 SG CYS A 32 -10.358 14.077 -3.077 1.00 0.00 S ATOM 0 H CYS A 32 -8.665 13.778 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.617 15.283 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.635 12.417 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.403 13.343 -1.878 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.180 13.288 -2.452 1.00 0.00 H new ATOM 454 N LYS A 33 -5.512 14.188 -2.417 1.00 0.00 N ATOM 455 CA LYS A 33 -4.176 13.702 -2.096 1.00 0.00 C ATOM 456 C LYS A 33 -4.243 12.511 -1.147 1.00 0.00 C ATOM 457 O LYS A 33 -3.603 11.484 -1.377 1.00 0.00 O ATOM 458 CB LYS A 33 -3.340 14.821 -1.470 1.00 0.00 C ATOM 459 CG LYS A 33 -2.712 15.756 -2.490 1.00 0.00 C ATOM 460 CD LYS A 33 -1.702 16.688 -1.843 1.00 0.00 C ATOM 461 CE LYS A 33 -2.383 17.878 -1.185 1.00 0.00 C ATOM 462 NZ LYS A 33 -2.858 18.872 -2.188 1.00 0.00 N ATOM 0 H LYS A 33 -5.842 14.941 -1.814 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.702 13.378 -3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.971 15.402 -0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.551 14.377 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.222 15.171 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.492 16.343 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.125 16.140 -1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.997 17.041 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.228 17.530 -0.591 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.687 18.360 -0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.371 19.778 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.652 18.524 -3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.884 19.009 -2.083 1.00 0.00 H new ATOM 476 N ALA A 34 -5.022 12.653 -0.080 1.00 0.00 N ATOM 477 CA ALA A 34 -5.175 11.587 0.902 1.00 0.00 C ATOM 478 C ALA A 34 -6.236 10.583 0.462 1.00 0.00 C ATOM 479 O ALA A 34 -7.024 10.101 1.275 1.00 0.00 O ATOM 480 CB ALA A 34 -5.529 12.170 2.262 1.00 0.00 C ATOM 0 H ALA A 34 -5.557 13.496 0.126 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.224 11.060 0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.640 11.363 2.986 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.735 12.842 2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.465 12.723 2.188 1.00 0.00 H new ATOM 486 N ALA A 35 -6.250 10.273 -0.830 1.00 0.00 N ATOM 487 CA ALA A 35 -7.213 9.326 -1.378 1.00 0.00 C ATOM 488 C ALA A 35 -6.784 7.888 -1.106 1.00 0.00 C ATOM 489 O ALA A 35 -5.630 7.610 -0.783 1.00 0.00 O ATOM 490 CB ALA A 35 -7.386 9.554 -2.873 1.00 0.00 C ATOM 0 H ALA A 35 -5.605 10.664 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.170 9.492 -0.884 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.108 8.840 -3.269 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.746 10.568 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.428 9.418 -3.375 1.00 0.00 H new ATOM 496 N PRO A 36 -7.735 6.951 -1.238 1.00 0.00 N ATOM 497 CA PRO A 36 -7.479 5.526 -1.011 1.00 0.00 C ATOM 498 C PRO A 36 -6.591 4.917 -2.091 1.00 0.00 C ATOM 499 O PRO A 36 -6.694 5.271 -3.265 1.00 0.00 O ATOM 500 CB PRO A 36 -8.876 4.903 -1.055 1.00 0.00 C ATOM 501 CG PRO A 36 -9.683 5.837 -1.890 1.00 0.00 C ATOM 502 CD PRO A 36 -9.133 7.211 -1.621 1.00 0.00 C ATOM 0 HA PRO A 36 -6.949 5.352 -0.075 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.850 3.904 -1.491 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.296 4.803 -0.054 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.603 5.584 -2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.740 5.781 -1.628 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.196 7.849 -2.503 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.681 7.714 -0.824 1.00 0.00 H new ATOM 510 N GLY A 37 -5.719 3.999 -1.686 1.00 0.00 N ATOM 511 CA GLY A 37 -4.826 3.355 -2.632 1.00 0.00 C ATOM 512 C GLY A 37 -5.569 2.716 -3.787 1.00 0.00 C ATOM 513 O GLY A 37 -6.127 1.627 -3.651 1.00 0.00 O ATOM 0 H GLY A 37 -5.615 3.690 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.121 4.090 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.241 2.594 -2.115 1.00 0.00 H new ATOM 517 N CYS A 38 -5.578 3.394 -4.931 1.00 0.00 N ATOM 518 CA CYS A 38 -6.259 2.888 -6.116 1.00 0.00 C ATOM 519 C CYS A 38 -5.757 1.493 -6.478 1.00 0.00 C ATOM 520 O CYS A 38 -6.443 0.731 -7.161 1.00 0.00 O ATOM 521 CB CYS A 38 -6.051 3.839 -7.296 1.00 0.00 C ATOM 522 SG CYS A 38 -4.303 4.110 -7.733 1.00 0.00 S ATOM 0 H CYS A 38 -5.120 4.296 -5.061 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.324 2.825 -5.893 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.575 3.442 -8.166 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.509 4.800 -7.060 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.089 5.382 -7.896 1.00 0.00 H new ATOM 527 N THR A 39 -4.555 1.164 -6.014 1.00 0.00 N ATOM 528 CA THR A 39 -3.960 -0.137 -6.290 1.00 0.00 C ATOM 529 C THR A 39 -4.808 -1.263 -5.710 1.00 0.00 C ATOM 530 O THR A 39 -4.795 -2.387 -6.215 1.00 0.00 O ATOM 531 CB THR A 39 -2.534 -0.236 -5.716 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.556 0.012 -4.306 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.607 0.759 -6.396 1.00 0.00 C ATOM 0 H THR A 39 -3.975 1.781 -5.445 1.00 0.00 H new ATOM 0 HA THR A 39 -3.915 -0.240 -7.374 1.00 0.00 H new ATOM 0 HB THR A 39 -2.160 -1.243 -5.902 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.361 0.958 -4.137 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.606 0.671 -5.974 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.570 0.550 -7.465 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.980 1.771 -6.237 1.00 0.00 H new