USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 216 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 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=-0.089) USER MOD Set 2.1: A 16 CYS SG : rot -118:sc= 0.781 USER MOD Set 2.2: A 18 THR OG1 : rot -139:sc= 0.446 USER MOD Set 2.3: A 20 CYS SG : rot -99:sc= 1.25 USER MOD Set 2.4: A 32 CYS SG : rot -134:sc= 1.1 USER MOD Set 2.5: A 35 CYS SG : rot 92:sc= 0.541 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 66:sc= 0.904 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.748 K(o=-0.75,f=-4.7!) USER MOD Single : A 28 THR OG1 : rot -20:sc= -0.174 USER MOD Single : A 29 ASN : amide:sc= -0.292 K(o=-0.29,f=-2.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.238 K(o=-0.24,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.605 -0.400 2.694 1.00 0.00 N ATOM 175 CA MET A 14 -17.202 -0.190 3.068 1.00 0.00 C ATOM 176 C MET A 14 -16.620 1.086 2.442 1.00 0.00 C ATOM 177 O MET A 14 -15.877 1.031 1.457 1.00 0.00 O ATOM 178 CB MET A 14 -16.366 -1.416 2.655 1.00 0.00 C ATOM 179 CG MET A 14 -16.327 -2.439 3.797 1.00 0.00 C ATOM 180 SD MET A 14 -14.882 -3.517 3.597 1.00 0.00 S ATOM 181 CE MET A 14 -14.176 -3.269 5.245 1.00 0.00 C ATOM 0 HA MET A 14 -17.162 -0.064 4.150 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.793 -1.873 1.762 1.00 0.00 H new ATOM 0 HB3 MET A 14 -15.353 -1.105 2.400 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.281 -1.926 4.757 1.00 0.00 H new ATOM 0 HG3 MET A 14 -17.240 -3.034 3.797 1.00 0.00 H new ATOM 0 HE1 MET A 14 -13.261 -3.853 5.340 1.00 0.00 H new ATOM 0 HE2 MET A 14 -13.949 -2.213 5.388 1.00 0.00 H new ATOM 0 HE3 MET A 14 -14.893 -3.592 6.000 1.00 0.00 H new ATOM 191 N LEU A 15 -16.953 2.231 3.037 1.00 0.00 N ATOM 192 CA LEU A 15 -16.456 3.524 2.564 1.00 0.00 C ATOM 193 C LEU A 15 -14.965 3.663 2.880 1.00 0.00 C ATOM 194 O LEU A 15 -14.481 3.111 3.869 1.00 0.00 O ATOM 195 CB LEU A 15 -17.271 4.665 3.215 1.00 0.00 C ATOM 196 CG LEU A 15 -18.369 5.205 2.262 1.00 0.00 C ATOM 197 CD1 LEU A 15 -17.729 6.084 1.185 1.00 0.00 C ATOM 198 CD2 LEU A 15 -19.149 4.056 1.589 1.00 0.00 C ATOM 0 H LEU A 15 -17.567 2.290 3.850 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.578 3.586 1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.733 4.303 4.134 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.600 5.478 3.494 1.00 0.00 H new ATOM 0 HG LEU A 15 -19.071 5.791 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -18.503 6.462 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -17.216 6.922 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -17.012 5.495 0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.910 4.471 0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -18.462 3.440 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -19.627 3.444 2.354 1.00 0.00 H new ATOM 210 N CYS A 16 -14.241 4.390 2.011 1.00 0.00 N ATOM 211 CA CYS A 16 -12.785 4.602 2.162 1.00 0.00 C ATOM 212 C CYS A 16 -12.359 4.872 3.616 1.00 0.00 C ATOM 213 O CYS A 16 -13.053 5.561 4.362 1.00 0.00 O ATOM 214 CB CYS A 16 -12.348 5.776 1.282 1.00 0.00 C ATOM 215 SG CYS A 16 -10.544 5.766 1.103 1.00 0.00 S ATOM 0 H CYS A 16 -14.641 4.845 1.190 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.297 3.678 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.821 5.705 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.674 6.717 1.726 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.052 6.860 1.604 1.00 0.00 H new ATOM 220 N SER A 17 -11.215 4.299 3.996 1.00 0.00 N ATOM 221 CA SER A 17 -10.686 4.450 5.351 1.00 0.00 C ATOM 222 C SER A 17 -10.329 5.910 5.665 1.00 0.00 C ATOM 223 O SER A 17 -10.379 6.324 6.823 1.00 0.00 O ATOM 224 CB SER A 17 -9.444 3.576 5.522 1.00 0.00 C ATOM 225 OG SER A 17 -9.807 2.209 5.368 1.00 0.00 O ATOM 0 H SER A 17 -10.637 3.725 3.382 1.00 0.00 H new ATOM 0 HA SER A 17 -11.465 4.136 6.046 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.689 3.849 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.003 3.739 6.506 1.00 0.00 H new ATOM 0 HG SER A 17 -10.097 2.049 4.446 1.00 0.00 H new ATOM 231 N THR A 18 -9.959 6.674 4.633 1.00 0.00 N ATOM 232 CA THR A 18 -9.579 8.083 4.829 1.00 0.00 C ATOM 233 C THR A 18 -10.794 9.032 4.756 1.00 0.00 C ATOM 234 O THR A 18 -10.654 10.227 5.024 1.00 0.00 O ATOM 235 CB THR A 18 -8.511 8.518 3.798 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.107 8.738 2.524 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.412 7.445 3.681 1.00 0.00 C ATOM 0 H THR A 18 -9.913 6.351 3.667 1.00 0.00 H new ATOM 0 HA THR A 18 -9.159 8.155 5.832 1.00 0.00 H new ATOM 0 HB THR A 18 -8.063 9.450 4.143 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.525 8.375 1.824 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.667 7.765 2.952 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.934 7.306 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.856 6.503 3.357 1.00 0.00 H new ATOM 245 N GLY A 19 -11.983 8.500 4.427 1.00 0.00 N ATOM 246 CA GLY A 19 -13.202 9.311 4.364 1.00 0.00 C ATOM 247 C GLY A 19 -13.222 10.272 3.176 1.00 0.00 C ATOM 248 O GLY A 19 -13.690 11.405 3.309 1.00 0.00 O ATOM 0 H GLY A 19 -12.122 7.515 4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.068 8.651 4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.299 9.882 5.287 1.00 0.00 H new ATOM 252 N CYS A 20 -12.723 9.825 2.022 1.00 0.00 N ATOM 253 CA CYS A 20 -12.707 10.676 0.829 1.00 0.00 C ATOM 254 C CYS A 20 -14.093 10.735 0.144 1.00 0.00 C ATOM 255 O CYS A 20 -14.355 11.643 -0.647 1.00 0.00 O ATOM 256 CB CYS A 20 -11.619 10.198 -0.156 1.00 0.00 C ATOM 257 SG CYS A 20 -12.000 8.535 -0.785 1.00 0.00 S ATOM 0 H CYS A 20 -12.330 8.893 1.888 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.467 11.691 1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.543 10.898 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.650 10.190 0.342 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.309 7.653 -0.125 1.00 0.00 H new ATOM 262 N GLY A 21 -14.979 9.773 0.464 1.00 0.00 N ATOM 263 CA GLY A 21 -16.328 9.742 -0.115 1.00 0.00 C ATOM 264 C GLY A 21 -16.501 8.658 -1.195 1.00 0.00 C ATOM 265 O GLY A 21 -17.579 8.545 -1.779 1.00 0.00 O ATOM 0 H GLY A 21 -14.783 9.013 1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.054 9.572 0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.553 10.717 -0.549 1.00 0.00 H new ATOM 269 N PHE A 22 -15.450 7.870 -1.463 1.00 0.00 N ATOM 270 CA PHE A 22 -15.512 6.820 -2.476 1.00 0.00 C ATOM 271 C PHE A 22 -15.513 5.438 -1.822 1.00 0.00 C ATOM 272 O PHE A 22 -15.054 5.278 -0.689 1.00 0.00 O ATOM 273 CB PHE A 22 -14.298 6.931 -3.402 1.00 0.00 C ATOM 274 CG PHE A 22 -14.473 8.100 -4.341 1.00 0.00 C ATOM 275 CD1 PHE A 22 -15.181 7.934 -5.538 1.00 0.00 C ATOM 276 CD2 PHE A 22 -13.925 9.349 -4.018 1.00 0.00 C ATOM 277 CE1 PHE A 22 -15.338 9.015 -6.412 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.085 10.431 -4.893 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.794 10.263 -6.088 1.00 0.00 C ATOM 0 H PHE A 22 -14.549 7.944 -0.990 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.433 6.944 -3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.390 7.060 -2.812 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.179 6.010 -3.972 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -15.605 6.972 -5.786 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.380 9.477 -3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -15.879 8.886 -7.338 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.662 11.393 -4.646 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.921 11.098 -6.761 1.00 0.00 H new ATOM 289 N TYR A 23 -16.037 4.443 -2.547 1.00 0.00 N ATOM 290 CA TYR A 23 -16.101 3.072 -2.036 1.00 0.00 C ATOM 291 C TYR A 23 -14.700 2.485 -1.842 1.00 0.00 C ATOM 292 O TYR A 23 -13.779 2.775 -2.608 1.00 0.00 O ATOM 293 CB TYR A 23 -16.892 2.179 -3.002 1.00 0.00 C ATOM 294 CG TYR A 23 -17.251 0.883 -2.309 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.079 0.903 -1.185 1.00 0.00 C ATOM 296 CD2 TYR A 23 -16.751 -0.336 -2.787 1.00 0.00 C ATOM 297 CE1 TYR A 23 -18.408 -0.289 -0.537 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.082 -1.532 -2.137 1.00 0.00 C ATOM 299 CZ TYR A 23 -17.911 -1.508 -1.012 1.00 0.00 C ATOM 300 OH TYR A 23 -18.239 -2.684 -0.369 1.00 0.00 O ATOM 0 H TYR A 23 -16.421 4.562 -3.485 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.604 3.105 -1.070 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.796 2.691 -3.330 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.300 1.975 -3.894 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.465 1.842 -0.816 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.111 -0.353 -3.656 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.048 -0.270 0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -16.697 -2.472 -2.505 1.00 0.00 H new ATOM 0 HH TYR A 23 -17.812 -3.438 -0.828 1.00 0.00 H new ATOM 310 N GLY A 24 -14.562 1.640 -0.814 1.00 0.00 N ATOM 311 CA GLY A 24 -13.284 0.987 -0.518 1.00 0.00 C ATOM 312 C GLY A 24 -13.361 -0.503 -0.852 1.00 0.00 C ATOM 313 O GLY A 24 -14.454 -1.046 -1.016 1.00 0.00 O ATOM 0 H GLY A 24 -15.318 1.393 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.486 1.455 -1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.036 1.118 0.535 1.00 0.00 H new ATOM 317 N ASN A 25 -12.198 -1.154 -0.961 1.00 0.00 N ATOM 318 CA ASN A 25 -12.147 -2.583 -1.287 1.00 0.00 C ATOM 319 C ASN A 25 -11.604 -3.381 -0.086 1.00 0.00 C ATOM 320 O ASN A 25 -10.621 -2.955 0.527 1.00 0.00 O ATOM 321 CB ASN A 25 -11.226 -2.795 -2.499 1.00 0.00 C ATOM 322 CG ASN A 25 -11.702 -3.979 -3.339 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.505 -5.132 -2.960 1.00 0.00 O ATOM 324 ND2 ASN A 25 -12.322 -3.756 -4.466 1.00 0.00 N ATOM 0 H ASN A 25 -11.285 -0.718 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.153 -2.932 -1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.208 -1.893 -3.110 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.205 -2.971 -2.160 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.644 -4.539 -5.034 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.484 -2.799 -4.778 1.00 0.00 H new ATOM 331 N PRO A 26 -12.196 -4.518 0.265 1.00 0.00 N ATOM 332 CA PRO A 26 -11.710 -5.344 1.411 1.00 0.00 C ATOM 333 C PRO A 26 -10.450 -6.144 1.059 1.00 0.00 C ATOM 334 O PRO A 26 -9.672 -6.505 1.946 1.00 0.00 O ATOM 335 CB PRO A 26 -12.892 -6.248 1.735 1.00 0.00 C ATOM 336 CG PRO A 26 -13.641 -6.405 0.454 1.00 0.00 C ATOM 337 CD PRO A 26 -13.377 -5.143 -0.376 1.00 0.00 C ATOM 0 HA PRO A 26 -11.406 -4.734 2.262 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.555 -7.213 2.113 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.523 -5.807 2.506 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.309 -7.295 -0.081 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.708 -6.526 0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.179 -5.388 -1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.237 -4.473 -0.364 1.00 0.00 H new ATOM 345 N ARG A 27 -10.236 -6.386 -0.238 1.00 0.00 N ATOM 346 CA ARG A 27 -9.045 -7.102 -0.694 1.00 0.00 C ATOM 347 C ARG A 27 -7.824 -6.182 -0.603 1.00 0.00 C ATOM 348 O ARG A 27 -6.719 -6.629 -0.296 1.00 0.00 O ATOM 349 CB ARG A 27 -9.235 -7.566 -2.140 1.00 0.00 C ATOM 350 CG ARG A 27 -10.198 -8.755 -2.167 1.00 0.00 C ATOM 351 CD ARG A 27 -10.846 -8.858 -3.548 1.00 0.00 C ATOM 352 NE ARG A 27 -9.836 -9.172 -4.566 1.00 0.00 N ATOM 353 CZ ARG A 27 -10.104 -9.171 -5.885 1.00 0.00 C ATOM 354 NH1 ARG A 27 -11.299 -8.883 -6.349 1.00 0.00 N ATOM 355 NH2 ARG A 27 -9.153 -9.458 -6.728 1.00 0.00 N ATOM 0 H ARG A 27 -10.868 -6.098 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.889 -7.974 -0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.629 -6.751 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.275 -7.850 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.662 -9.676 -1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.965 -8.632 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.615 -9.631 -3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.341 -7.919 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.890 -9.401 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.054 -8.652 -5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.471 -8.891 -7.354 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.218 -9.680 -6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.343 -9.461 -7.730 1.00 0.00 H new ATOM 369 N THR A 28 -8.053 -4.883 -0.837 1.00 0.00 N ATOM 370 CA THR A 28 -6.993 -3.888 -0.746 1.00 0.00 C ATOM 371 C THR A 28 -6.830 -3.515 0.737 1.00 0.00 C ATOM 372 O THR A 28 -7.183 -4.319 1.605 1.00 0.00 O ATOM 373 CB THR A 28 -7.362 -2.658 -1.599 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.490 -2.013 -1.028 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.692 -3.081 -3.038 1.00 0.00 C ATOM 0 H THR A 28 -8.965 -4.503 -1.090 1.00 0.00 H new ATOM 0 HA THR A 28 -6.050 -4.279 -1.128 1.00 0.00 H new ATOM 0 HB THR A 28 -6.512 -1.975 -1.620 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.961 -2.639 -0.439 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.950 -2.200 -3.626 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.825 -3.572 -3.481 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.535 -3.772 -3.030 1.00 0.00 H new ATOM 383 N ASN A 29 -6.311 -2.317 1.045 1.00 0.00 N ATOM 384 CA ASN A 29 -6.143 -1.910 2.443 1.00 0.00 C ATOM 385 C ASN A 29 -7.395 -1.189 2.985 1.00 0.00 C ATOM 386 O ASN A 29 -7.291 -0.383 3.915 1.00 0.00 O ATOM 387 CB ASN A 29 -4.918 -0.987 2.570 1.00 0.00 C ATOM 388 CG ASN A 29 -3.644 -1.808 2.769 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.705 -1.706 1.979 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.550 -2.619 3.785 1.00 0.00 N ATOM 0 H ASN A 29 -6.006 -1.627 0.358 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.994 -2.812 3.037 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.825 -0.372 1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.054 -0.307 3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.701 -3.167 3.924 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.326 -2.706 4.441 1.00 0.00 H new ATOM 397 N GLY A 30 -8.575 -1.459 2.397 1.00 0.00 N ATOM 398 CA GLY A 30 -9.806 -0.804 2.840 1.00 0.00 C ATOM 399 C GLY A 30 -9.919 0.621 2.268 1.00 0.00 C ATOM 400 O GLY A 30 -10.692 1.432 2.782 1.00 0.00 O ATOM 0 H GLY A 30 -8.696 -2.116 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.667 -1.394 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.827 -0.764 3.929 1.00 0.00 H new ATOM 404 N MET A 31 -9.142 0.922 1.212 1.00 0.00 N ATOM 405 CA MET A 31 -9.163 2.247 0.592 1.00 0.00 C ATOM 406 C MET A 31 -9.568 2.151 -0.878 1.00 0.00 C ATOM 407 O MET A 31 -9.391 1.109 -1.513 1.00 0.00 O ATOM 408 CB MET A 31 -7.780 2.896 0.694 1.00 0.00 C ATOM 409 CG MET A 31 -7.539 3.363 2.130 1.00 0.00 C ATOM 410 SD MET A 31 -5.777 3.711 2.367 1.00 0.00 S ATOM 411 CE MET A 31 -5.611 2.968 4.011 1.00 0.00 C ATOM 0 H MET A 31 -8.496 0.264 0.776 1.00 0.00 H new ATOM 0 HA MET A 31 -9.895 2.858 1.121 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.010 2.184 0.398 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.712 3.741 0.009 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.128 4.257 2.336 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.867 2.597 2.832 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.582 3.073 4.355 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.280 3.473 4.708 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.871 1.911 3.960 1.00 0.00 H new ATOM 421 N CYS A 32 -10.110 3.250 -1.407 1.00 0.00 N ATOM 422 CA CYS A 32 -10.547 3.306 -2.798 1.00 0.00 C ATOM 423 C CYS A 32 -9.333 3.197 -3.739 1.00 0.00 C ATOM 424 O CYS A 32 -8.271 2.748 -3.317 1.00 0.00 O ATOM 425 CB CYS A 32 -11.356 4.609 -3.030 1.00 0.00 C ATOM 426 SG CYS A 32 -10.300 6.080 -2.852 1.00 0.00 S ATOM 0 H CYS A 32 -10.256 4.116 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.201 2.463 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.797 4.593 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.179 4.661 -2.317 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.906 6.962 -2.114 1.00 0.00 H new ATOM 431 N SER A 33 -9.504 3.579 -5.003 1.00 0.00 N ATOM 432 CA SER A 33 -8.415 3.489 -5.981 1.00 0.00 C ATOM 433 C SER A 33 -7.349 4.574 -5.766 1.00 0.00 C ATOM 434 O SER A 33 -6.153 4.285 -5.768 1.00 0.00 O ATOM 435 CB SER A 33 -8.988 3.604 -7.399 1.00 0.00 C ATOM 436 OG SER A 33 -8.364 2.637 -8.232 1.00 0.00 O ATOM 0 H SER A 33 -10.378 3.951 -5.375 1.00 0.00 H new ATOM 0 HA SER A 33 -7.930 2.522 -5.846 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.066 3.447 -7.383 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.818 4.606 -7.793 1.00 0.00 H new ATOM 0 HG SER A 33 -8.727 2.704 -9.140 1.00 0.00 H new ATOM 442 N VAL A 34 -7.797 5.820 -5.613 1.00 0.00 N ATOM 443 CA VAL A 34 -6.881 6.961 -5.437 1.00 0.00 C ATOM 444 C VAL A 34 -6.044 6.836 -4.156 1.00 0.00 C ATOM 445 O VAL A 34 -4.814 6.888 -4.201 1.00 0.00 O ATOM 446 CB VAL A 34 -7.683 8.281 -5.396 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.720 9.475 -5.453 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.663 8.349 -6.590 1.00 0.00 C ATOM 0 H VAL A 34 -8.786 6.071 -5.607 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.199 6.963 -6.287 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.253 8.317 -4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.290 10.404 -5.424 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.043 9.438 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.142 9.433 -6.376 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.222 9.284 -6.549 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.103 8.302 -7.524 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.356 7.509 -6.540 1.00 0.00 H new ATOM 458 N CYS A 35 -6.724 6.706 -3.022 1.00 0.00 N ATOM 459 CA CYS A 35 -6.059 6.614 -1.719 1.00 0.00 C ATOM 460 C CYS A 35 -5.122 5.406 -1.623 1.00 0.00 C ATOM 461 O CYS A 35 -4.097 5.472 -0.940 1.00 0.00 O ATOM 462 CB CYS A 35 -7.103 6.528 -0.599 1.00 0.00 C ATOM 463 SG CYS A 35 -8.130 8.026 -0.591 1.00 0.00 S ATOM 0 H CYS A 35 -7.742 6.661 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.456 7.515 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.730 5.648 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.606 6.412 0.364 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.183 7.834 -1.329 1.00 0.00 H new ATOM 468 N TYR A 36 -5.483 4.306 -2.287 1.00 0.00 N ATOM 469 CA TYR A 36 -4.669 3.090 -2.233 1.00 0.00 C ATOM 470 C TYR A 36 -3.295 3.282 -2.879 1.00 0.00 C ATOM 471 O TYR A 36 -2.317 2.693 -2.413 1.00 0.00 O ATOM 472 CB TYR A 36 -5.403 1.918 -2.902 1.00 0.00 C ATOM 473 CG TYR A 36 -4.694 0.616 -2.597 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.549 0.193 -1.272 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.184 -0.167 -3.641 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.895 -1.009 -0.988 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.528 -1.370 -3.355 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.385 -1.790 -2.028 1.00 0.00 C ATOM 479 OH TYR A 36 -2.737 -2.976 -1.743 1.00 0.00 O ATOM 0 H TYR A 36 -6.323 4.232 -2.861 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.509 2.863 -1.179 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.432 1.873 -2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.446 2.074 -3.980 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.943 0.796 -0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.297 0.157 -4.665 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.784 -1.334 0.036 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.132 -1.974 -4.158 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.444 -3.398 -2.578 1.00 0.00 H new ATOM 489 N LYS A 37 -3.210 4.084 -3.944 1.00 0.00 N ATOM 490 CA LYS A 37 -1.926 4.303 -4.617 1.00 0.00 C ATOM 491 C LYS A 37 -1.051 5.274 -3.831 1.00 0.00 C ATOM 492 O LYS A 37 0.138 5.018 -3.623 1.00 0.00 O ATOM 493 CB LYS A 37 -2.154 4.852 -6.030 1.00 0.00 C ATOM 494 CG LYS A 37 -0.886 4.641 -6.859 1.00 0.00 C ATOM 495 CD LYS A 37 -1.035 5.317 -8.225 1.00 0.00 C ATOM 496 CE LYS A 37 0.355 5.606 -8.798 1.00 0.00 C ATOM 497 NZ LYS A 37 0.250 6.651 -9.856 1.00 0.00 N ATOM 0 H LYS A 37 -3.999 4.584 -4.353 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.414 3.343 -4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.998 4.346 -6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.402 5.912 -5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.025 5.052 -6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.700 3.575 -6.990 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.595 4.673 -8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.600 6.244 -8.126 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.024 5.942 -8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.785 4.695 -9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.194 6.847 -10.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.375 6.314 -10.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.143 7.522 -9.446 1.00 0.00 H new ATOM 511 N GLU A 38 -1.640 6.400 -3.420 1.00 0.00 N ATOM 512 CA GLU A 38 -0.899 7.419 -2.676 1.00 0.00 C ATOM 513 C GLU A 38 -0.468 6.905 -1.305 1.00 0.00 C ATOM 514 O GLU A 38 0.657 7.153 -0.866 1.00 0.00 O ATOM 515 CB GLU A 38 -1.766 8.667 -2.494 1.00 0.00 C ATOM 516 CG GLU A 38 -2.068 9.282 -3.860 1.00 0.00 C ATOM 517 CD GLU A 38 -0.895 10.144 -4.308 1.00 0.00 C ATOM 518 OE1 GLU A 38 -0.856 11.303 -3.925 1.00 0.00 O ATOM 519 OE2 GLU A 38 -0.049 9.635 -5.024 1.00 0.00 O ATOM 0 H GLU A 38 -2.620 6.627 -3.589 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.006 7.665 -3.251 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.695 8.406 -1.987 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.251 9.392 -1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.253 8.495 -4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.974 9.885 -3.805 1.00 0.00 H new ATOM 526 N HIS A 39 -1.378 6.208 -0.621 1.00 0.00 N ATOM 527 CA HIS A 39 -1.106 5.677 0.724 1.00 0.00 C ATOM 528 C HIS A 39 0.090 4.715 0.728 1.00 0.00 C ATOM 529 O HIS A 39 0.976 4.831 1.577 1.00 0.00 O ATOM 530 CB HIS A 39 -2.368 4.953 1.240 1.00 0.00 C ATOM 531 CG HIS A 39 -2.176 4.463 2.653 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.194 5.314 3.746 1.00 0.00 N ATOM 533 CD2 HIS A 39 -1.961 3.205 3.157 1.00 0.00 C ATOM 534 CE1 HIS A 39 -1.996 4.563 4.844 1.00 0.00 C ATOM 535 NE2 HIS A 39 -1.847 3.272 4.542 1.00 0.00 N ATOM 0 H HIS A 39 -2.311 5.996 -0.973 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.853 6.511 1.379 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.221 5.630 1.200 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.599 4.110 0.588 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.891 2.302 2.569 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.962 4.957 5.849 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.684 2.500 5.188 1.00 0.00 H new ATOM 544 N LEU A 40 0.091 3.752 -0.196 1.00 0.00 N ATOM 545 CA LEU A 40 1.170 2.761 -0.259 1.00 0.00 C ATOM 546 C LEU A 40 2.519 3.411 -0.582 1.00 0.00 C ATOM 547 O LEU A 40 3.563 2.908 -0.163 1.00 0.00 O ATOM 548 CB LEU A 40 0.839 1.672 -1.303 1.00 0.00 C ATOM 549 CG LEU A 40 0.112 0.466 -0.654 1.00 0.00 C ATOM 550 CD1 LEU A 40 1.014 -0.207 0.389 1.00 0.00 C ATOM 551 CD2 LEU A 40 -1.192 0.918 0.021 1.00 0.00 C ATOM 0 H LEU A 40 -0.634 3.636 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 40 1.251 2.300 0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.213 2.097 -2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.758 1.331 -1.779 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.122 -0.248 -1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.488 -1.051 0.834 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.926 -0.561 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.270 0.512 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.687 0.057 0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.966 1.651 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.850 1.367 -0.723 1.00 0.00 H new ATOM 563 N GLN A 41 2.498 4.530 -1.320 1.00 0.00 N ATOM 564 CA GLN A 41 3.737 5.233 -1.684 1.00 0.00 C ATOM 565 C GLN A 41 4.530 5.643 -0.435 1.00 0.00 C ATOM 566 O GLN A 41 5.760 5.528 -0.408 1.00 0.00 O ATOM 567 CB GLN A 41 3.413 6.477 -2.528 1.00 0.00 C ATOM 568 CG GLN A 41 4.706 7.072 -3.101 1.00 0.00 C ATOM 569 CD GLN A 41 4.394 8.336 -3.897 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.369 8.307 -5.127 1.00 0.00 O ATOM 571 NE2 GLN A 41 4.162 9.452 -3.264 1.00 0.00 N ATOM 0 H GLN A 41 1.646 4.965 -1.674 1.00 0.00 H new ATOM 0 HA GLN A 41 4.351 4.549 -2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.735 6.210 -3.339 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.901 7.219 -1.915 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.398 7.304 -2.292 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.199 6.341 -3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.183 9.474 -2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.959 10.303 -3.788 1.00 0.00 H new ATOM 580 N ARG A 42 3.820 6.111 0.597 1.00 0.00 N ATOM 581 CA ARG A 42 4.472 6.520 1.843 1.00 0.00 C ATOM 582 C ARG A 42 4.754 5.305 2.740 1.00 0.00 C ATOM 583 O ARG A 42 5.719 5.305 3.507 1.00 0.00 O ATOM 584 CB ARG A 42 3.603 7.552 2.595 1.00 0.00 C ATOM 585 CG ARG A 42 2.227 6.962 2.948 1.00 0.00 C ATOM 586 CD ARG A 42 1.572 7.797 4.053 1.00 0.00 C ATOM 587 NE ARG A 42 0.781 8.881 3.467 1.00 0.00 N ATOM 588 CZ ARG A 42 -0.099 9.610 4.177 1.00 0.00 C ATOM 589 NH1 ARG A 42 -0.292 9.411 5.464 1.00 0.00 N ATOM 590 NH2 ARG A 42 -0.779 10.541 3.568 1.00 0.00 N ATOM 0 H ARG A 42 2.805 6.215 0.594 1.00 0.00 H new ATOM 0 HA ARG A 42 5.425 6.985 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.112 7.866 3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.474 8.442 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.590 6.948 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.338 5.929 3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.934 7.163 4.668 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.338 8.210 4.709 1.00 0.00 H new ATOM 0 HE ARG A 42 0.903 9.093 2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.234 8.686 5.952 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.967 9.982 5.973 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.639 10.706 2.571 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.451 11.105 4.088 1.00 0.00 H new ATOM 604 N GLN A 43 3.895 4.284 2.645 1.00 0.00 N ATOM 605 CA GLN A 43 4.042 3.075 3.455 1.00 0.00 C ATOM 606 C GLN A 43 5.244 2.243 3.006 1.00 0.00 C ATOM 607 O GLN A 43 6.089 1.874 3.822 1.00 0.00 O ATOM 608 CB GLN A 43 2.770 2.229 3.349 1.00 0.00 C ATOM 609 CG GLN A 43 2.734 1.202 4.485 1.00 0.00 C ATOM 610 CD GLN A 43 2.112 1.828 5.729 1.00 0.00 C ATOM 611 OE1 GLN A 43 2.527 2.908 6.151 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.135 1.218 6.341 1.00 0.00 N ATOM 0 H GLN A 43 3.093 4.273 2.015 1.00 0.00 H new ATOM 0 HA GLN A 43 4.206 3.379 4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 43 1.890 2.871 3.398 1.00 0.00 H new ATOM 0 HB3 GLN A 43 2.740 1.720 2.385 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.158 0.329 4.180 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.744 0.856 4.707 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.793 0.324 5.990 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.713 1.635 7.171 1.00 0.00 H new