USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 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 9 CYS SG : rot 80:sc= -0.502 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 152:sc= 0.588 USER MOD Set 1.4: A 24 CYS SG : rot -47:sc= 0.68 USER MOD Single : A 7 LYS NZ :NH3+ -132:sc= -1.11 (180deg=-3.87!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0265) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.675 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -160:sc= -2.54 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl -129:sc= -0.623 (180deg=-2.03!) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.855 1.993 1.244 1.00 12.41 N ATOM 143 CA LYS A 7 5.302 2.352 -0.056 1.00 54.45 C ATOM 144 C LYS A 7 6.025 3.562 -0.640 1.00 53.53 C ATOM 145 O LYS A 7 6.878 4.164 0.014 1.00 53.53 O ATOM 146 CB LYS A 7 3.806 2.649 0.066 1.00 53.24 C ATOM 147 CG LYS A 7 3.464 3.587 1.211 1.00 23.43 C ATOM 148 CD LYS A 7 2.105 3.263 1.810 1.00 53.12 C ATOM 149 CE LYS A 7 0.990 3.439 0.789 1.00 65.43 C ATOM 150 NZ LYS A 7 -0.324 2.981 1.319 1.00 54.25 N ATOM 0 HA LYS A 7 5.444 1.506 -0.728 1.00 54.45 H new ATOM 0 HB2 LYS A 7 3.453 3.086 -0.868 1.00 53.24 H new ATOM 0 HB3 LYS A 7 3.268 1.711 0.202 1.00 53.24 H new ATOM 0 HG2 LYS A 7 4.230 3.514 1.983 1.00 23.43 H new ATOM 0 HG3 LYS A 7 3.469 4.617 0.853 1.00 23.43 H new ATOM 0 HD2 LYS A 7 2.104 2.237 2.179 1.00 53.12 H new ATOM 0 HD3 LYS A 7 1.920 3.910 2.667 1.00 53.12 H new ATOM 0 HE2 LYS A 7 0.921 4.489 0.504 1.00 65.43 H new ATOM 0 HE3 LYS A 7 1.233 2.879 -0.114 1.00 65.43 H new ATOM 0 HZ1 LYS A 7 -0.786 2.367 0.618 1.00 54.25 H new ATOM 0 HZ2 LYS A 7 -0.177 2.449 2.201 1.00 54.25 H new ATOM 0 HZ3 LYS A 7 -0.928 3.806 1.509 1.00 54.25 H new ATOM 164 N LYS A 8 5.678 3.916 -1.873 1.00 21.10 N ATOM 165 CA LYS A 8 6.292 5.056 -2.544 1.00 32.32 C ATOM 166 C LYS A 8 5.259 5.826 -3.361 1.00 15.22 C ATOM 167 O LYS A 8 4.300 5.246 -3.873 1.00 2.42 O ATOM 168 CB LYS A 8 7.430 4.586 -3.453 1.00 14.35 C ATOM 169 CG LYS A 8 8.183 5.724 -4.120 1.00 53.01 C ATOM 170 CD LYS A 8 9.189 5.207 -5.136 1.00 25.13 C ATOM 171 CE LYS A 8 8.516 4.839 -6.449 1.00 51.32 C ATOM 172 NZ LYS A 8 9.507 4.449 -7.490 1.00 11.20 N ATOM 0 H LYS A 8 4.974 3.429 -2.428 1.00 21.10 H new ATOM 0 HA LYS A 8 6.696 5.722 -1.781 1.00 32.32 H new ATOM 0 HB2 LYS A 8 8.131 3.992 -2.867 1.00 14.35 H new ATOM 0 HB3 LYS A 8 7.022 3.930 -4.223 1.00 14.35 H new ATOM 0 HG2 LYS A 8 7.475 6.390 -4.614 1.00 53.01 H new ATOM 0 HG3 LYS A 8 8.700 6.313 -3.362 1.00 53.01 H new ATOM 0 HD2 LYS A 8 9.949 5.967 -5.316 1.00 25.13 H new ATOM 0 HD3 LYS A 8 9.701 4.334 -4.731 1.00 25.13 H new ATOM 0 HE2 LYS A 8 7.821 4.016 -6.283 1.00 51.32 H new ATOM 0 HE3 LYS A 8 7.929 5.685 -6.806 1.00 51.32 H new ATOM 0 HZ1 LYS A 8 9.009 4.205 -8.370 1.00 11.20 H new ATOM 0 HZ2 LYS A 8 10.155 5.243 -7.667 1.00 11.20 H new ATOM 0 HZ3 LYS A 8 10.051 3.626 -7.161 1.00 11.20 H new ATOM 186 N CYS A 9 5.462 7.133 -3.480 1.00 0.50 N ATOM 187 CA CYS A 9 4.548 7.983 -4.236 1.00 72.42 C ATOM 188 C CYS A 9 4.683 7.728 -5.734 1.00 1.12 C ATOM 189 O CYS A 9 5.735 7.948 -6.334 1.00 62.02 O ATOM 190 CB CYS A 9 4.819 9.457 -3.930 1.00 32.11 C ATOM 191 SG CYS A 9 3.644 10.597 -4.698 1.00 42.04 S ATOM 0 H CYS A 9 6.251 7.628 -3.063 1.00 0.50 H new ATOM 0 HA CYS A 9 3.529 7.739 -3.935 1.00 72.42 H new ATOM 0 HB2 CYS A 9 4.798 9.603 -2.850 1.00 32.11 H new ATOM 0 HB3 CYS A 9 5.825 9.708 -4.266 1.00 32.11 H new ATOM 0 HG CYS A 9 2.551 10.632 -3.995 1.00 42.04 H new ATOM 196 N PRO A 10 3.593 7.251 -6.353 1.00 14.13 N ATOM 197 CA PRO A 10 3.564 6.955 -7.789 1.00 10.52 C ATOM 198 C PRO A 10 3.617 8.219 -8.643 1.00 63.44 C ATOM 199 O PRO A 10 3.712 8.148 -9.868 1.00 22.15 O ATOM 200 CB PRO A 10 2.224 6.239 -7.977 1.00 0.31 C ATOM 201 CG PRO A 10 1.373 6.730 -6.857 1.00 34.13 C ATOM 202 CD PRO A 10 2.305 6.966 -5.701 1.00 32.43 C ATOM 0 HA PRO A 10 4.426 6.365 -8.101 1.00 10.52 H new ATOM 0 HB2 PRO A 10 1.781 6.476 -8.944 1.00 0.31 H new ATOM 0 HB3 PRO A 10 2.344 5.156 -7.938 1.00 0.31 H new ATOM 0 HG2 PRO A 10 0.855 7.648 -7.134 1.00 34.13 H new ATOM 0 HG3 PRO A 10 0.608 5.998 -6.598 1.00 34.13 H new ATOM 0 HD2 PRO A 10 1.975 7.801 -5.083 1.00 32.43 H new ATOM 0 HD3 PRO A 10 2.368 6.093 -5.051 1.00 32.43 H new ATOM 210 N LYS A 11 3.557 9.372 -7.987 1.00 14.12 N ATOM 211 CA LYS A 11 3.600 10.652 -8.685 1.00 33.13 C ATOM 212 C LYS A 11 5.018 11.215 -8.702 1.00 2.02 C ATOM 213 O LYS A 11 5.481 11.725 -9.723 1.00 10.41 O ATOM 214 CB LYS A 11 2.651 11.651 -8.021 1.00 24.23 C ATOM 215 CG LYS A 11 1.398 11.932 -8.833 1.00 61.32 C ATOM 216 CD LYS A 11 0.543 10.685 -8.989 1.00 1.13 C ATOM 217 CE LYS A 11 -0.512 10.864 -10.070 1.00 51.13 C ATOM 218 NZ LYS A 11 -1.455 11.970 -9.746 1.00 32.31 N ATOM 0 H LYS A 11 3.478 9.447 -6.973 1.00 14.12 H new ATOM 0 HA LYS A 11 3.281 10.487 -9.714 1.00 33.13 H new ATOM 0 HB2 LYS A 11 2.361 11.269 -7.042 1.00 24.23 H new ATOM 0 HB3 LYS A 11 3.183 12.588 -7.853 1.00 24.23 H new ATOM 0 HG2 LYS A 11 0.816 12.715 -8.346 1.00 61.32 H new ATOM 0 HG3 LYS A 11 1.678 12.308 -9.817 1.00 61.32 H new ATOM 0 HD2 LYS A 11 1.179 9.835 -9.237 1.00 1.13 H new ATOM 0 HD3 LYS A 11 0.058 10.454 -8.041 1.00 1.13 H new ATOM 0 HE2 LYS A 11 -0.024 11.070 -11.023 1.00 51.13 H new ATOM 0 HE3 LYS A 11 -1.069 9.935 -10.191 1.00 51.13 H new ATOM 0 HZ1 LYS A 11 -2.217 11.995 -10.453 1.00 32.31 H new ATOM 0 HZ2 LYS A 11 -1.863 11.813 -8.802 1.00 32.31 H new ATOM 0 HZ3 LYS A 11 -0.944 12.876 -9.756 1.00 32.31 H new ATOM 232 N CYS A 12 5.700 11.118 -7.567 1.00 51.54 N ATOM 233 CA CYS A 12 7.067 11.619 -7.451 1.00 32.45 C ATOM 234 C CYS A 12 8.058 10.466 -7.332 1.00 54.05 C ATOM 235 O CYS A 12 8.986 10.347 -8.132 1.00 23.33 O ATOM 236 CB CYS A 12 7.192 12.543 -6.239 1.00 33.13 C ATOM 237 SG CYS A 12 5.825 13.712 -6.058 1.00 2.25 S ATOM 0 H CYS A 12 5.331 10.698 -6.714 1.00 51.54 H new ATOM 0 HA CYS A 12 7.300 12.184 -8.354 1.00 32.45 H new ATOM 0 HB2 CYS A 12 7.257 11.935 -5.337 1.00 33.13 H new ATOM 0 HB3 CYS A 12 8.125 13.101 -6.316 1.00 33.13 H new ATOM 0 HG CYS A 12 6.020 14.448 -5.004 1.00 2.25 H new ATOM 242 N GLY A 13 7.857 9.620 -6.327 1.00 64.15 N ATOM 243 CA GLY A 13 8.743 8.489 -6.120 1.00 52.42 C ATOM 244 C GLY A 13 9.429 8.529 -4.769 1.00 14.00 C ATOM 245 O GLY A 13 10.561 8.065 -4.625 1.00 52.40 O ATOM 0 H GLY A 13 7.096 9.697 -5.652 1.00 64.15 H new ATOM 0 HA2 GLY A 13 8.173 7.564 -6.207 1.00 52.42 H new ATOM 0 HA3 GLY A 13 9.497 8.474 -6.907 1.00 52.42 H new ATOM 249 N LEU A 14 8.745 9.087 -3.776 1.00 22.31 N ATOM 250 CA LEU A 14 9.296 9.188 -2.429 1.00 11.13 C ATOM 251 C LEU A 14 8.793 8.049 -1.548 1.00 12.40 C ATOM 252 O LEU A 14 7.593 7.778 -1.492 1.00 71.33 O ATOM 253 CB LEU A 14 8.925 10.534 -1.805 1.00 13.32 C ATOM 254 CG LEU A 14 8.873 10.574 -0.277 1.00 73.14 C ATOM 255 CD1 LEU A 14 10.242 10.269 0.311 1.00 61.20 C ATOM 256 CD2 LEU A 14 8.373 11.928 0.205 1.00 30.50 C ATOM 0 H LEU A 14 7.808 9.476 -3.878 1.00 22.31 H new ATOM 0 HA LEU A 14 10.381 9.115 -2.500 1.00 11.13 H new ATOM 0 HB2 LEU A 14 9.644 11.279 -2.144 1.00 13.32 H new ATOM 0 HB3 LEU A 14 7.950 10.834 -2.190 1.00 13.32 H new ATOM 0 HG LEU A 14 8.175 9.810 0.064 1.00 73.14 H new ATOM 0 HD11 LEU A 14 10.186 10.302 1.399 1.00 61.20 H new ATOM 0 HD12 LEU A 14 10.561 9.276 -0.006 1.00 61.20 H new ATOM 0 HD13 LEU A 14 10.961 11.010 -0.038 1.00 61.20 H new ATOM 0 HD21 LEU A 14 8.343 11.938 1.295 1.00 30.50 H new ATOM 0 HD22 LEU A 14 9.046 12.710 -0.146 1.00 30.50 H new ATOM 0 HD23 LEU A 14 7.372 12.107 -0.187 1.00 30.50 H new ATOM 268 N TYR A 15 9.716 7.388 -0.860 1.00 51.23 N ATOM 269 CA TYR A 15 9.367 6.278 0.018 1.00 0.23 C ATOM 270 C TYR A 15 8.849 6.788 1.360 1.00 2.10 C ATOM 271 O TYR A 15 9.303 7.816 1.865 1.00 31.13 O ATOM 272 CB TYR A 15 10.579 5.373 0.238 1.00 63.50 C ATOM 273 CG TYR A 15 10.504 4.065 -0.518 1.00 15.51 C ATOM 274 CD1 TYR A 15 10.544 4.041 -1.907 1.00 14.43 C ATOM 275 CD2 TYR A 15 10.393 2.855 0.155 1.00 34.33 C ATOM 276 CE1 TYR A 15 10.475 2.851 -2.604 1.00 32.45 C ATOM 277 CE2 TYR A 15 10.324 1.660 -0.534 1.00 62.44 C ATOM 278 CZ TYR A 15 10.366 1.662 -1.912 1.00 34.13 C ATOM 279 OH TYR A 15 10.297 0.473 -2.601 1.00 60.41 O ATOM 0 H TYR A 15 10.713 7.602 -0.893 1.00 51.23 H new ATOM 0 HA TYR A 15 8.576 5.703 -0.463 1.00 0.23 H new ATOM 0 HB2 TYR A 15 11.480 5.907 -0.065 1.00 63.50 H new ATOM 0 HB3 TYR A 15 10.676 5.162 1.303 1.00 63.50 H new ATOM 0 HD1 TYR A 15 10.631 4.970 -2.451 1.00 14.43 H new ATOM 0 HD2 TYR A 15 10.360 2.849 1.234 1.00 34.33 H new ATOM 0 HE1 TYR A 15 10.506 2.851 -3.684 1.00 32.45 H new ATOM 0 HE2 TYR A 15 10.237 0.728 0.004 1.00 62.44 H new ATOM 0 HH TYR A 15 10.224 -0.270 -1.966 1.00 60.41 H new ATOM 289 N THR A 16 7.895 6.062 1.934 1.00 72.33 N ATOM 290 CA THR A 16 7.314 6.438 3.216 1.00 10.12 C ATOM 291 C THR A 16 6.323 5.387 3.700 1.00 24.42 C ATOM 292 O THR A 16 6.025 4.425 2.990 1.00 0.23 O ATOM 293 CB THR A 16 6.599 7.800 3.130 1.00 51.32 C ATOM 294 OG1 THR A 16 6.189 8.221 4.436 1.00 15.04 O ATOM 295 CG2 THR A 16 5.388 7.719 2.214 1.00 70.50 C ATOM 0 H THR A 16 7.508 5.209 1.530 1.00 72.33 H new ATOM 0 HA THR A 16 8.137 6.512 3.927 1.00 10.12 H new ATOM 0 HB THR A 16 7.298 8.527 2.717 1.00 51.32 H new ATOM 0 HG1 THR A 16 5.737 9.088 4.373 1.00 15.04 H new ATOM 0 HG21 THR A 16 4.900 8.693 2.169 1.00 70.50 H new ATOM 0 HG22 THR A 16 5.707 7.427 1.214 1.00 70.50 H new ATOM 0 HG23 THR A 16 4.687 6.979 2.602 1.00 70.50 H new ATOM 303 N LEU A 17 5.813 5.574 4.914 1.00 55.24 N ATOM 304 CA LEU A 17 4.854 4.641 5.493 1.00 11.25 C ATOM 305 C LEU A 17 3.584 5.368 5.929 1.00 63.33 C ATOM 306 O LEU A 17 2.670 4.761 6.488 1.00 70.44 O ATOM 307 CB LEU A 17 5.475 3.916 6.687 1.00 24.03 C ATOM 308 CG LEU A 17 6.491 2.823 6.354 1.00 72.14 C ATOM 309 CD1 LEU A 17 7.553 2.732 7.439 1.00 72.12 C ATOM 310 CD2 LEU A 17 5.794 1.483 6.172 1.00 0.33 C ATOM 0 H LEU A 17 6.048 6.364 5.515 1.00 55.24 H new ATOM 0 HA LEU A 17 4.589 3.909 4.730 1.00 11.25 H new ATOM 0 HB2 LEU A 17 5.962 4.656 7.322 1.00 24.03 H new ATOM 0 HB3 LEU A 17 4.672 3.471 7.274 1.00 24.03 H new ATOM 0 HG LEU A 17 6.981 3.084 5.416 1.00 72.14 H new ATOM 0 HD11 LEU A 17 8.267 1.949 7.184 1.00 72.12 H new ATOM 0 HD12 LEU A 17 8.074 3.686 7.519 1.00 72.12 H new ATOM 0 HD13 LEU A 17 7.080 2.496 8.392 1.00 72.12 H new ATOM 0 HD21 LEU A 17 6.533 0.718 5.936 1.00 0.33 H new ATOM 0 HD22 LEU A 17 5.275 1.215 7.092 1.00 0.33 H new ATOM 0 HD23 LEU A 17 5.073 1.555 5.357 1.00 0.33 H new ATOM 322 N LYS A 18 3.534 6.669 5.668 1.00 23.15 N ATOM 323 CA LYS A 18 2.376 7.478 6.030 1.00 52.31 C ATOM 324 C LYS A 18 1.257 7.314 5.007 1.00 13.32 C ATOM 325 O LYS A 18 0.174 7.878 5.163 1.00 72.14 O ATOM 326 CB LYS A 18 2.772 8.952 6.137 1.00 1.42 C ATOM 327 CG LYS A 18 4.043 9.184 6.935 1.00 2.33 C ATOM 328 CD LYS A 18 4.357 10.666 7.065 1.00 31.12 C ATOM 329 CE LYS A 18 3.260 11.405 7.816 1.00 22.30 C ATOM 330 NZ LYS A 18 3.789 12.588 8.550 1.00 71.45 N ATOM 0 H LYS A 18 4.282 7.187 5.207 1.00 23.15 H new ATOM 0 HA LYS A 18 2.012 7.135 6.998 1.00 52.31 H new ATOM 0 HB2 LYS A 18 2.904 9.358 5.134 1.00 1.42 H new ATOM 0 HB3 LYS A 18 1.956 9.506 6.601 1.00 1.42 H new ATOM 0 HG2 LYS A 18 3.936 8.745 7.927 1.00 2.33 H new ATOM 0 HG3 LYS A 18 4.876 8.676 6.450 1.00 2.33 H new ATOM 0 HD2 LYS A 18 5.306 10.794 7.586 1.00 31.12 H new ATOM 0 HD3 LYS A 18 4.477 11.102 6.073 1.00 31.12 H new ATOM 0 HE2 LYS A 18 2.493 11.728 7.112 1.00 22.30 H new ATOM 0 HE3 LYS A 18 2.781 10.725 8.521 1.00 22.30 H new ATOM 0 HZ1 LYS A 18 3.010 13.064 9.049 1.00 71.45 H new ATOM 0 HZ2 LYS A 18 4.503 12.278 9.239 1.00 71.45 H new ATOM 0 HZ3 LYS A 18 4.224 13.249 7.875 1.00 71.45 H new ATOM 344 N GLU A 19 1.525 6.538 3.961 1.00 23.22 N ATOM 345 CA GLU A 19 0.539 6.300 2.914 1.00 51.13 C ATOM 346 C GLU A 19 0.186 7.599 2.195 1.00 73.42 C ATOM 347 O GLU A 19 -0.761 7.647 1.409 1.00 64.20 O ATOM 348 CB GLU A 19 -0.724 5.671 3.506 1.00 35.34 C ATOM 349 CG GLU A 19 -0.456 4.417 4.320 1.00 10.34 C ATOM 350 CD GLU A 19 -1.476 3.325 4.061 1.00 70.21 C ATOM 351 OE1 GLU A 19 -2.609 3.656 3.653 1.00 21.01 O ATOM 352 OE2 GLU A 19 -1.141 2.139 4.266 1.00 54.31 O ATOM 0 H GLU A 19 2.416 6.064 3.817 1.00 23.22 H new ATOM 0 HA GLU A 19 0.973 5.611 2.190 1.00 51.13 H new ATOM 0 HB2 GLU A 19 -1.223 6.405 4.139 1.00 35.34 H new ATOM 0 HB3 GLU A 19 -1.412 5.428 2.696 1.00 35.34 H new ATOM 0 HG2 GLU A 19 0.540 4.042 4.085 1.00 10.34 H new ATOM 0 HG3 GLU A 19 -0.460 4.669 5.381 1.00 10.34 H new ATOM 359 N ILE A 20 0.954 8.648 2.470 1.00 31.34 N ATOM 360 CA ILE A 20 0.722 9.946 1.848 1.00 43.33 C ATOM 361 C ILE A 20 2.038 10.671 1.584 1.00 73.41 C ATOM 362 O ILE A 20 2.912 10.726 2.448 1.00 54.14 O ATOM 363 CB ILE A 20 -0.174 10.838 2.728 1.00 55.11 C ATOM 364 CG1 ILE A 20 -1.540 10.180 2.936 1.00 51.34 C ATOM 365 CG2 ILE A 20 -0.335 12.214 2.096 1.00 63.33 C ATOM 366 CD1 ILE A 20 -2.373 10.106 1.677 1.00 21.13 C ATOM 0 H ILE A 20 1.741 8.625 3.118 1.00 31.34 H new ATOM 0 HA ILE A 20 0.217 9.758 0.901 1.00 43.33 H new ATOM 0 HB ILE A 20 0.303 10.959 3.701 1.00 55.11 H new ATOM 0 HG12 ILE A 20 -1.393 9.172 3.325 1.00 51.34 H new ATOM 0 HG13 ILE A 20 -2.091 10.737 3.694 1.00 51.34 H new ATOM 0 HG21 ILE A 20 -0.971 12.833 2.729 1.00 63.33 H new ATOM 0 HG22 ILE A 20 0.643 12.684 1.994 1.00 63.33 H new ATOM 0 HG23 ILE A 20 -0.793 12.111 1.112 1.00 63.33 H new ATOM 0 HD11 ILE A 20 -3.327 9.628 1.900 1.00 21.13 H new ATOM 0 HD12 ILE A 20 -2.551 11.113 1.299 1.00 21.13 H new ATOM 0 HD13 ILE A 20 -1.843 9.524 0.924 1.00 21.13 H new ATOM 378 N CYS A 21 2.169 11.226 0.383 1.00 25.43 N ATOM 379 CA CYS A 21 3.378 11.948 0.003 1.00 10.23 C ATOM 380 C CYS A 21 3.428 13.316 0.677 1.00 33.01 C ATOM 381 O CYS A 21 2.604 14.194 0.416 1.00 64.14 O ATOM 382 CB CYS A 21 3.443 12.111 -1.516 1.00 24.10 C ATOM 383 SG CYS A 21 4.932 12.950 -2.104 1.00 54.41 S ATOM 0 H CYS A 21 1.453 11.190 -0.343 1.00 25.43 H new ATOM 0 HA CYS A 21 4.239 11.368 0.335 1.00 10.23 H new ATOM 0 HB2 CYS A 21 3.387 11.126 -1.979 1.00 24.10 H new ATOM 0 HB3 CYS A 21 2.568 12.670 -1.849 1.00 24.10 H new ATOM 0 HG CYS A 21 5.217 12.538 -3.304 1.00 54.41 H new ATOM 388 N PRO A 22 4.415 13.503 1.565 1.00 11.12 N ATOM 389 CA PRO A 22 4.595 14.761 2.295 1.00 4.01 C ATOM 390 C PRO A 22 5.063 15.895 1.389 1.00 40.10 C ATOM 391 O PRO A 22 5.165 17.045 1.818 1.00 31.44 O ATOM 392 CB PRO A 22 5.673 14.421 3.327 1.00 2.01 C ATOM 393 CG PRO A 22 6.431 13.290 2.724 1.00 61.10 C ATOM 394 CD PRO A 22 5.431 12.500 1.925 1.00 51.42 C ATOM 0 HA PRO A 22 3.662 15.115 2.734 1.00 4.01 H new ATOM 0 HB2 PRO A 22 6.322 15.276 3.518 1.00 2.01 H new ATOM 0 HB3 PRO A 22 5.231 14.137 4.282 1.00 2.01 H new ATOM 0 HG2 PRO A 22 7.237 13.656 2.088 1.00 61.10 H new ATOM 0 HG3 PRO A 22 6.889 12.672 3.496 1.00 61.10 H new ATOM 0 HD2 PRO A 22 5.886 12.053 1.041 1.00 51.42 H new ATOM 0 HD3 PRO A 22 5.003 11.686 2.509 1.00 51.42 H new ATOM 402 N LYS A 23 5.346 15.564 0.134 1.00 52.11 N ATOM 403 CA LYS A 23 5.803 16.555 -0.834 1.00 30.23 C ATOM 404 C LYS A 23 4.619 17.225 -1.525 1.00 20.13 C ATOM 405 O LYS A 23 4.428 18.436 -1.414 1.00 3.11 O ATOM 406 CB LYS A 23 6.711 15.899 -1.876 1.00 65.43 C ATOM 407 CG LYS A 23 8.055 16.589 -2.031 1.00 62.42 C ATOM 408 CD LYS A 23 8.879 16.499 -0.757 1.00 32.45 C ATOM 409 CE LYS A 23 9.634 17.792 -0.489 1.00 71.53 C ATOM 410 NZ LYS A 23 8.859 18.716 0.383 1.00 1.42 N ATOM 0 H LYS A 23 5.267 14.617 -0.237 1.00 52.11 H new ATOM 0 HA LYS A 23 6.368 17.318 -0.298 1.00 30.23 H new ATOM 0 HB2 LYS A 23 6.876 14.858 -1.598 1.00 65.43 H new ATOM 0 HB3 LYS A 23 6.201 15.895 -2.839 1.00 65.43 H new ATOM 0 HG2 LYS A 23 8.606 16.134 -2.854 1.00 62.42 H new ATOM 0 HG3 LYS A 23 7.900 17.636 -2.292 1.00 62.42 H new ATOM 0 HD2 LYS A 23 8.225 16.277 0.086 1.00 32.45 H new ATOM 0 HD3 LYS A 23 9.586 15.673 -0.837 1.00 32.45 H new ATOM 0 HE2 LYS A 23 10.590 17.563 -0.017 1.00 71.53 H new ATOM 0 HE3 LYS A 23 9.856 18.286 -1.435 1.00 71.53 H new ATOM 0 HZ1 LYS A 23 9.408 19.585 0.542 1.00 1.42 H new ATOM 0 HZ2 LYS A 23 7.958 18.955 -0.078 1.00 1.42 H new ATOM 0 HZ3 LYS A 23 8.669 18.255 1.296 1.00 1.42 H new ATOM 424 N CYS A 24 3.829 16.429 -2.238 1.00 2.03 N ATOM 425 CA CYS A 24 2.663 16.946 -2.947 1.00 44.30 C ATOM 426 C CYS A 24 1.382 16.660 -2.168 1.00 70.04 C ATOM 427 O CYS A 24 0.468 17.482 -2.134 1.00 11.41 O ATOM 428 CB CYS A 24 2.575 16.328 -4.343 1.00 23.42 C ATOM 429 SG CYS A 24 2.547 14.520 -4.349 1.00 41.01 S ATOM 0 H CYS A 24 3.974 15.425 -2.340 1.00 2.03 H new ATOM 0 HA CYS A 24 2.775 18.026 -3.042 1.00 44.30 H new ATOM 0 HB2 CYS A 24 1.675 16.696 -4.836 1.00 23.42 H new ATOM 0 HB3 CYS A 24 3.425 16.670 -4.934 1.00 23.42 H new ATOM 0 HG CYS A 24 3.479 14.069 -3.563 1.00 41.01 H new ATOM 434 N GLY A 25 1.325 15.487 -1.545 1.00 34.34 N ATOM 435 CA GLY A 25 0.150 15.113 -0.778 1.00 64.03 C ATOM 436 C GLY A 25 -0.499 13.844 -1.293 1.00 52.11 C ATOM 437 O GLY A 25 -1.156 13.125 -0.540 1.00 53.30 O ATOM 0 H GLY A 25 2.070 14.790 -1.557 1.00 34.34 H new ATOM 0 HA2 GLY A 25 0.430 14.976 0.266 1.00 64.03 H new ATOM 0 HA3 GLY A 25 -0.575 15.927 -0.809 1.00 64.03 H new ATOM 441 N GLU A 26 -0.317 13.569 -2.581 1.00 22.10 N ATOM 442 CA GLU A 26 -0.894 12.380 -3.197 1.00 24.41 C ATOM 443 C GLU A 26 -0.562 11.132 -2.383 1.00 35.30 C ATOM 444 O GLU A 26 0.542 10.994 -1.856 1.00 12.40 O ATOM 445 CB GLU A 26 -0.381 12.219 -4.629 1.00 50.20 C ATOM 446 CG GLU A 26 -1.034 11.076 -5.386 1.00 30.00 C ATOM 447 CD GLU A 26 -2.520 10.965 -5.105 1.00 31.12 C ATOM 448 OE1 GLU A 26 -3.221 11.994 -5.199 1.00 21.11 O ATOM 449 OE2 GLU A 26 -2.983 9.847 -4.792 1.00 52.21 O ATOM 0 H GLU A 26 0.225 14.153 -3.218 1.00 22.10 H new ATOM 0 HA GLU A 26 -1.977 12.503 -3.219 1.00 24.41 H new ATOM 0 HB2 GLU A 26 -0.551 13.148 -5.173 1.00 50.20 H new ATOM 0 HB3 GLU A 26 0.697 12.058 -4.604 1.00 50.20 H new ATOM 0 HG2 GLU A 26 -0.880 11.218 -6.456 1.00 30.00 H new ATOM 0 HG3 GLU A 26 -0.546 10.140 -5.115 1.00 30.00 H new ATOM 456 N LYS A 27 -1.527 10.224 -2.286 1.00 24.42 N ATOM 457 CA LYS A 27 -1.341 8.985 -1.538 1.00 40.43 C ATOM 458 C LYS A 27 -0.247 8.129 -2.168 1.00 72.42 C ATOM 459 O LYS A 27 -0.104 8.086 -3.391 1.00 71.13 O ATOM 460 CB LYS A 27 -2.651 8.197 -1.480 1.00 35.01 C ATOM 461 CG LYS A 27 -3.861 9.052 -1.142 1.00 43.14 C ATOM 462 CD LYS A 27 -4.810 8.326 -0.204 1.00 33.20 C ATOM 463 CE LYS A 27 -5.448 7.121 -0.879 1.00 72.12 C ATOM 464 NZ LYS A 27 -6.768 6.783 -0.279 1.00 11.15 N ATOM 0 H LYS A 27 -2.447 10.322 -2.716 1.00 24.42 H new ATOM 0 HA LYS A 27 -1.037 9.244 -0.524 1.00 40.43 H new ATOM 0 HB2 LYS A 27 -2.817 7.712 -2.442 1.00 35.01 H new ATOM 0 HB3 LYS A 27 -2.557 7.406 -0.736 1.00 35.01 H new ATOM 0 HG2 LYS A 27 -3.533 9.983 -0.680 1.00 43.14 H new ATOM 0 HG3 LYS A 27 -4.387 9.319 -2.059 1.00 43.14 H new ATOM 0 HD2 LYS A 27 -4.268 8.002 0.684 1.00 33.20 H new ATOM 0 HD3 LYS A 27 -5.589 9.012 0.130 1.00 33.20 H new ATOM 0 HE2 LYS A 27 -5.574 7.325 -1.942 1.00 72.12 H new ATOM 0 HE3 LYS A 27 -4.781 6.263 -0.796 1.00 72.12 H new ATOM 0 HZ1 LYS A 27 -7.170 5.957 -0.767 1.00 11.15 H new ATOM 0 HZ2 LYS A 27 -6.645 6.563 0.730 1.00 11.15 H new ATOM 0 HZ3 LYS A 27 -7.413 7.592 -0.381 1.00 11.15 H new ATOM 478 N THR A 28 0.523 7.445 -1.327 1.00 0.12 N ATOM 479 CA THR A 28 1.603 6.589 -1.802 1.00 14.03 C ATOM 480 C THR A 28 1.095 5.187 -2.114 1.00 63.42 C ATOM 481 O THR A 28 0.056 4.764 -1.606 1.00 64.34 O ATOM 482 CB THR A 28 2.739 6.494 -0.768 1.00 45.52 C ATOM 483 OG1 THR A 28 2.203 6.561 0.559 1.00 55.45 O ATOM 484 CG2 THR A 28 3.750 7.614 -0.969 1.00 33.15 C ATOM 0 H THR A 28 0.418 7.467 -0.313 1.00 0.12 H new ATOM 0 HA THR A 28 1.990 7.043 -2.714 1.00 14.03 H new ATOM 0 HB THR A 28 3.246 5.539 -0.906 1.00 45.52 H new ATOM 0 HG1 THR A 28 2.912 6.817 1.185 1.00 55.45 H new ATOM 0 HG21 THR A 28 4.543 7.526 -0.227 1.00 33.15 H new ATOM 0 HG22 THR A 28 4.179 7.542 -1.969 1.00 33.15 H new ATOM 0 HG23 THR A 28 3.253 8.577 -0.856 1.00 33.15 H new ATOM 492 N VAL A 29 1.835 4.466 -2.951 1.00 15.42 N ATOM 493 CA VAL A 29 1.462 3.109 -3.329 1.00 14.03 C ATOM 494 C VAL A 29 2.670 2.181 -3.312 1.00 51.44 C ATOM 495 O VAL A 29 3.809 2.626 -3.459 1.00 40.13 O ATOM 496 CB VAL A 29 0.819 3.073 -4.729 1.00 61.34 C ATOM 497 CG1 VAL A 29 -0.355 4.035 -4.803 1.00 13.22 C ATOM 498 CG2 VAL A 29 1.854 3.396 -5.797 1.00 0.22 C ATOM 0 H VAL A 29 2.698 4.800 -3.380 1.00 15.42 H new ATOM 0 HA VAL A 29 0.734 2.765 -2.594 1.00 14.03 H new ATOM 0 HB VAL A 29 0.443 2.067 -4.912 1.00 61.34 H new ATOM 0 HG11 VAL A 29 -0.796 3.995 -5.799 1.00 13.22 H new ATOM 0 HG12 VAL A 29 -1.104 3.753 -4.063 1.00 13.22 H new ATOM 0 HG13 VAL A 29 -0.008 5.048 -4.600 1.00 13.22 H new ATOM 0 HG21 VAL A 29 1.384 3.366 -6.780 1.00 0.22 H new ATOM 0 HG22 VAL A 29 2.262 4.391 -5.619 1.00 0.22 H new ATOM 0 HG23 VAL A 29 2.659 2.662 -5.758 1.00 0.22 H new ATOM 508 N ILE A 30 2.415 0.889 -3.132 1.00 3.21 N ATOM 509 CA ILE A 30 3.483 -0.102 -3.097 1.00 54.22 C ATOM 510 C ILE A 30 4.213 -0.171 -4.434 1.00 55.42 C ATOM 511 O ILE A 30 3.661 -0.594 -5.450 1.00 42.12 O ATOM 512 CB ILE A 30 2.942 -1.501 -2.748 1.00 42.21 C ATOM 513 CG1 ILE A 30 2.015 -1.424 -1.533 1.00 5.25 C ATOM 514 CG2 ILE A 30 4.090 -2.463 -2.485 1.00 63.41 C ATOM 515 CD1 ILE A 30 2.652 -0.770 -0.327 1.00 64.12 C ATOM 0 H ILE A 30 1.478 0.505 -3.008 1.00 3.21 H new ATOM 0 HA ILE A 30 4.180 0.213 -2.321 1.00 54.22 H new ATOM 0 HB ILE A 30 2.369 -1.875 -3.596 1.00 42.21 H new ATOM 0 HG12 ILE A 30 1.118 -0.869 -1.806 1.00 5.25 H new ATOM 0 HG13 ILE A 30 1.697 -2.431 -1.264 1.00 5.25 H new ATOM 0 HG21 ILE A 30 3.691 -3.447 -2.240 1.00 63.41 H new ATOM 0 HG22 ILE A 30 4.715 -2.536 -3.375 1.00 63.41 H new ATOM 0 HG23 ILE A 30 4.688 -2.096 -1.651 1.00 63.41 H new ATOM 0 HD11 ILE A 30 1.937 -0.750 0.496 1.00 64.12 H new ATOM 0 HD12 ILE A 30 3.533 -1.337 -0.028 1.00 64.12 H new ATOM 0 HD13 ILE A 30 2.945 0.249 -0.578 1.00 64.12 H new ATOM 527 N PRO A 31 5.486 0.253 -4.436 1.00 32.40 N ATOM 528 CA PRO A 31 6.320 0.248 -5.642 1.00 65.34 C ATOM 529 C PRO A 31 6.688 -1.164 -6.086 1.00 22.54 C ATOM 530 O PRO A 31 7.752 -1.678 -5.743 1.00 54.33 O ATOM 531 CB PRO A 31 7.572 1.014 -5.209 1.00 55.22 C ATOM 532 CG PRO A 31 7.635 0.836 -3.732 1.00 62.01 C ATOM 533 CD PRO A 31 6.208 0.770 -3.262 1.00 44.24 C ATOM 0 HA PRO A 31 5.806 0.690 -6.495 1.00 65.34 H new ATOM 0 HB2 PRO A 31 8.465 0.619 -5.693 1.00 55.22 H new ATOM 0 HB3 PRO A 31 7.504 2.068 -5.478 1.00 55.22 H new ATOM 0 HG2 PRO A 31 8.174 -0.075 -3.471 1.00 62.01 H new ATOM 0 HG3 PRO A 31 8.163 1.665 -3.261 1.00 62.01 H new ATOM 0 HD2 PRO A 31 6.099 0.111 -2.401 1.00 44.24 H new ATOM 0 HD3 PRO A 31 5.838 1.750 -2.962 1.00 44.24 H new ATOM 714 N TRP A 42 -0.400 -5.881 -16.791 1.00 12.33 N ATOM 715 CA TRP A 42 -0.491 -4.449 -16.527 1.00 10.23 C ATOM 716 C TRP A 42 0.844 -3.761 -16.788 1.00 24.12 C ATOM 717 O TRP A 42 0.893 -2.561 -17.055 1.00 24.14 O ATOM 718 CB TRP A 42 -0.933 -4.204 -15.084 1.00 13.54 C ATOM 719 CG TRP A 42 -1.758 -2.962 -14.918 1.00 51.31 C ATOM 720 CD1 TRP A 42 -3.089 -2.821 -15.184 1.00 22.55 C ATOM 721 CD2 TRP A 42 -1.303 -1.687 -14.452 1.00 31.41 C ATOM 722 NE1 TRP A 42 -3.491 -1.536 -14.911 1.00 61.13 N ATOM 723 CE2 TRP A 42 -2.413 -0.821 -14.459 1.00 15.01 C ATOM 724 CE3 TRP A 42 -0.066 -1.194 -14.026 1.00 21.31 C ATOM 725 CZ2 TRP A 42 -2.321 0.510 -14.059 1.00 12.11 C ATOM 726 CZ3 TRP A 42 0.023 0.127 -13.630 1.00 2.21 C ATOM 727 CH2 TRP A 42 -1.098 0.966 -13.647 1.00 31.24 C ATOM 0 HA TRP A 42 -1.233 -4.026 -17.204 1.00 10.23 H new ATOM 0 HB2 TRP A 42 -1.508 -5.063 -14.737 1.00 13.54 H new ATOM 0 HB3 TRP A 42 -0.050 -4.133 -14.448 1.00 13.54 H new ATOM 0 HD1 TRP A 42 -3.732 -3.605 -15.555 1.00 22.55 H new ATOM 0 HE1 TRP A 42 -4.437 -1.173 -15.026 1.00 61.13 H new ATOM 0 HE3 TRP A 42 0.804 -1.834 -14.007 1.00 21.31 H new ATOM 0 HZ2 TRP A 42 -3.184 1.159 -14.073 1.00 12.11 H new ATOM 0 HZ3 TRP A 42 0.974 0.519 -13.302 1.00 2.21 H new ATOM 0 HH2 TRP A 42 -0.996 1.993 -13.329 1.00 31.24 H new ATOM 738 N GLY A 43 1.926 -4.530 -16.708 1.00 12.20 N ATOM 739 CA GLY A 43 3.248 -3.975 -16.938 1.00 1.13 C ATOM 740 C GLY A 43 3.357 -3.272 -18.276 1.00 5.44 C ATOM 741 O GLY A 43 4.156 -2.349 -18.438 1.00 24.04 O ATOM 0 H GLY A 43 1.911 -5.526 -16.488 1.00 12.20 H new ATOM 0 HA2 GLY A 43 3.487 -3.271 -16.141 1.00 1.13 H new ATOM 0 HA3 GLY A 43 3.988 -4.774 -16.890 1.00 1.13 H new ATOM 745 N LYS A 44 2.553 -3.708 -19.240 1.00 2.43 N ATOM 746 CA LYS A 44 2.561 -3.115 -20.571 1.00 51.31 C ATOM 747 C LYS A 44 2.008 -1.694 -20.537 1.00 52.33 C ATOM 748 O LYS A 44 2.417 -0.839 -21.324 1.00 33.43 O ATOM 749 CB LYS A 44 1.740 -3.970 -21.539 1.00 2.45 C ATOM 750 CG LYS A 44 0.310 -4.202 -21.081 1.00 32.32 C ATOM 751 CD LYS A 44 -0.498 -4.947 -22.131 1.00 64.15 C ATOM 752 CE LYS A 44 -1.150 -3.991 -23.116 1.00 41.34 C ATOM 753 NZ LYS A 44 -1.995 -4.708 -24.110 1.00 23.03 N ATOM 0 H LYS A 44 1.887 -4.471 -19.123 1.00 2.43 H new ATOM 0 HA LYS A 44 3.594 -3.076 -20.917 1.00 51.31 H new ATOM 0 HB2 LYS A 44 1.726 -3.487 -22.516 1.00 2.45 H new ATOM 0 HB3 LYS A 44 2.233 -4.934 -21.667 1.00 2.45 H new ATOM 0 HG2 LYS A 44 0.313 -4.771 -20.151 1.00 32.32 H new ATOM 0 HG3 LYS A 44 -0.165 -3.244 -20.867 1.00 32.32 H new ATOM 0 HD2 LYS A 44 0.152 -5.638 -22.669 1.00 64.15 H new ATOM 0 HD3 LYS A 44 -1.266 -5.547 -21.642 1.00 64.15 H new ATOM 0 HE2 LYS A 44 -1.761 -3.271 -22.572 1.00 41.34 H new ATOM 0 HE3 LYS A 44 -0.378 -3.425 -23.637 1.00 41.34 H new ATOM 0 HZ1 LYS A 44 -2.422 -4.020 -24.763 1.00 23.03 H new ATOM 0 HZ2 LYS A 44 -1.407 -5.377 -24.647 1.00 23.03 H new ATOM 0 HZ3 LYS A 44 -2.747 -5.228 -23.615 1.00 23.03 H new ATOM 767 N TYR A 45 1.079 -1.447 -19.620 1.00 42.04 N ATOM 768 CA TYR A 45 0.470 -0.129 -19.485 1.00 5.31 C ATOM 769 C TYR A 45 1.529 0.936 -19.217 1.00 55.22 C ATOM 770 O TYR A 45 1.329 2.114 -19.514 1.00 31.31 O ATOM 771 CB TYR A 45 -0.561 -0.135 -18.354 1.00 40.41 C ATOM 772 CG TYR A 45 -1.238 1.201 -18.146 1.00 44.12 C ATOM 773 CD1 TYR A 45 -0.690 2.155 -17.297 1.00 52.15 C ATOM 774 CD2 TYR A 45 -2.425 1.510 -18.798 1.00 41.31 C ATOM 775 CE1 TYR A 45 -1.306 3.377 -17.103 1.00 62.24 C ATOM 776 CE2 TYR A 45 -3.047 2.730 -18.611 1.00 61.25 C ATOM 777 CZ TYR A 45 -2.483 3.659 -17.762 1.00 55.01 C ATOM 778 OH TYR A 45 -3.098 4.875 -17.573 1.00 21.15 O ATOM 0 H TYR A 45 0.731 -2.142 -18.959 1.00 42.04 H new ATOM 0 HA TYR A 45 -0.030 0.110 -20.423 1.00 5.31 H new ATOM 0 HB2 TYR A 45 -1.319 -0.888 -18.569 1.00 40.41 H new ATOM 0 HB3 TYR A 45 -0.070 -0.432 -17.427 1.00 40.41 H new ATOM 0 HD1 TYR A 45 0.233 1.938 -16.780 1.00 52.15 H new ATOM 0 HD2 TYR A 45 -2.870 0.784 -19.463 1.00 41.31 H new ATOM 0 HE1 TYR A 45 -0.867 4.107 -16.439 1.00 62.24 H new ATOM 0 HE2 TYR A 45 -3.969 2.954 -19.127 1.00 61.25 H new ATOM 0 HH TYR A 45 -3.916 4.915 -18.111 1.00 21.15 H new ATOM 788 N ARG A 46 2.657 0.512 -18.656 1.00 15.03 N ATOM 789 CA ARG A 46 3.748 1.428 -18.348 1.00 3.32 C ATOM 790 C ARG A 46 4.129 2.251 -19.574 1.00 55.12 C ATOM 791 O ARG A 46 4.566 3.396 -19.454 1.00 54.30 O ATOM 792 CB ARG A 46 4.965 0.653 -17.841 1.00 71.35 C ATOM 793 CG ARG A 46 6.211 1.509 -17.684 1.00 54.23 C ATOM 794 CD ARG A 46 7.050 1.062 -16.498 1.00 23.14 C ATOM 795 NE ARG A 46 8.427 0.764 -16.881 1.00 31.21 N ATOM 796 CZ ARG A 46 8.784 -0.326 -17.551 1.00 41.33 C ATOM 797 NH1 ARG A 46 7.870 -1.216 -17.911 1.00 72.23 N ATOM 798 NH2 ARG A 46 10.058 -0.525 -17.863 1.00 33.31 N ATOM 0 H ARG A 46 2.839 -0.460 -18.406 1.00 15.03 H new ATOM 0 HA ARG A 46 3.409 2.108 -17.567 1.00 3.32 H new ATOM 0 HB2 ARG A 46 4.722 0.200 -16.880 1.00 71.35 H new ATOM 0 HB3 ARG A 46 5.179 -0.162 -18.532 1.00 71.35 H new ATOM 0 HG2 ARG A 46 6.808 1.454 -18.594 1.00 54.23 H new ATOM 0 HG3 ARG A 46 5.923 2.552 -17.554 1.00 54.23 H new ATOM 0 HD2 ARG A 46 7.047 1.843 -15.737 1.00 23.14 H new ATOM 0 HD3 ARG A 46 6.599 0.177 -16.049 1.00 23.14 H new ATOM 0 HE ARG A 46 9.155 1.429 -16.620 1.00 31.21 H new ATOM 0 HH11 ARG A 46 6.890 -1.065 -17.674 1.00 72.23 H new ATOM 0 HH12 ARG A 46 8.147 -2.052 -18.425 1.00 72.23 H new ATOM 0 HH21 ARG A 46 10.763 0.159 -17.588 1.00 33.31 H new ATOM 0 HH22 ARG A 46 10.332 -1.362 -18.377 1.00 33.31 H new ATOM 812 N ARG A 47 3.962 1.660 -20.753 1.00 0.24 N ATOM 813 CA ARG A 47 4.290 2.338 -22.001 1.00 41.11 C ATOM 814 C ARG A 47 3.468 3.614 -22.159 1.00 74.53 C ATOM 815 O ARG A 47 3.935 4.598 -22.733 1.00 24.20 O ATOM 816 CB ARG A 47 4.044 1.409 -23.191 1.00 51.05 C ATOM 817 CG ARG A 47 5.250 0.559 -23.559 1.00 35.32 C ATOM 818 CD ARG A 47 4.942 -0.369 -24.724 1.00 65.43 C ATOM 819 NE ARG A 47 4.905 0.344 -25.998 1.00 24.23 N ATOM 820 CZ ARG A 47 5.987 0.816 -26.608 1.00 25.10 C ATOM 821 NH1 ARG A 47 7.184 0.651 -26.063 1.00 25.21 N ATOM 822 NH2 ARG A 47 5.872 1.455 -27.764 1.00 35.32 N ATOM 0 H ARG A 47 3.601 0.713 -20.870 1.00 0.24 H new ATOM 0 HA ARG A 47 5.346 2.608 -21.972 1.00 41.11 H new ATOM 0 HB2 ARG A 47 3.204 0.753 -22.962 1.00 51.05 H new ATOM 0 HB3 ARG A 47 3.755 2.008 -24.055 1.00 51.05 H new ATOM 0 HG2 ARG A 47 6.087 1.207 -23.820 1.00 35.32 H new ATOM 0 HG3 ARG A 47 5.559 -0.030 -22.695 1.00 35.32 H new ATOM 0 HD2 ARG A 47 5.696 -1.155 -24.770 1.00 65.43 H new ATOM 0 HD3 ARG A 47 3.983 -0.858 -24.554 1.00 65.43 H new ATOM 0 HE ARG A 47 3.999 0.488 -26.444 1.00 24.23 H new ATOM 0 HH11 ARG A 47 7.276 0.161 -25.173 1.00 25.21 H new ATOM 0 HH12 ARG A 47 8.013 1.014 -26.533 1.00 25.21 H new ATOM 0 HH21 ARG A 47 4.952 1.585 -28.186 1.00 35.32 H new ATOM 0 HH22 ARG A 47 6.703 1.817 -28.232 1.00 35.32 H new ATOM 836 N MET A 48 2.242 3.588 -21.648 1.00 14.43 N ATOM 837 CA MET A 48 1.354 4.742 -21.733 1.00 10.31 C ATOM 838 C MET A 48 1.497 5.629 -20.500 1.00 55.13 C ATOM 839 O MET A 48 1.194 6.823 -20.543 1.00 2.30 O ATOM 840 CB MET A 48 -0.099 4.287 -21.882 1.00 53.13 C ATOM 841 CG MET A 48 -0.461 3.866 -23.298 1.00 64.33 C ATOM 842 SD MET A 48 -0.473 5.250 -24.453 1.00 4.40 S ATOM 843 CE MET A 48 1.153 5.092 -25.188 1.00 41.32 C ATOM 0 H MET A 48 1.840 2.781 -21.171 1.00 14.43 H new ATOM 0 HA MET A 48 1.637 5.322 -22.612 1.00 10.31 H new ATOM 0 HB2 MET A 48 -0.281 3.452 -21.205 1.00 53.13 H new ATOM 0 HB3 MET A 48 -0.759 5.098 -21.573 1.00 53.13 H new ATOM 0 HG2 MET A 48 0.251 3.116 -23.643 1.00 64.33 H new ATOM 0 HG3 MET A 48 -1.443 3.394 -23.292 1.00 64.33 H new ATOM 0 HE1 MET A 48 1.668 6.052 -25.142 1.00 41.32 H new ATOM 0 HE2 MET A 48 1.728 4.345 -24.641 1.00 41.32 H new ATOM 0 HE3 MET A 48 1.053 4.783 -26.229 1.00 41.32 H new ATOM 853 N LEU A 49 1.958 5.040 -19.404 1.00 64.24 N ATOM 854 CA LEU A 49 2.141 5.776 -18.157 1.00 52.32 C ATOM 855 C LEU A 49 2.965 7.039 -18.388 1.00 2.12 C ATOM 856 O LEU A 49 2.431 8.149 -18.401 1.00 30.14 O ATOM 857 CB LEU A 49 2.824 4.892 -17.114 1.00 22.41 C ATOM 858 CG LEU A 49 3.246 5.585 -15.817 1.00 35.22 C ATOM 859 CD1 LEU A 49 2.025 5.961 -14.992 1.00 51.22 C ATOM 860 CD2 LEU A 49 4.180 4.692 -15.015 1.00 43.15 C ATOM 0 H LEU A 49 2.213 4.054 -19.352 1.00 64.24 H new ATOM 0 HA LEU A 49 1.158 6.067 -17.788 1.00 52.32 H new ATOM 0 HB2 LEU A 49 2.149 4.074 -16.862 1.00 22.41 H new ATOM 0 HB3 LEU A 49 3.709 4.446 -17.568 1.00 22.41 H new ATOM 0 HG LEU A 49 3.782 6.499 -16.073 1.00 35.22 H new ATOM 0 HD11 LEU A 49 2.344 6.453 -14.073 1.00 51.22 H new ATOM 0 HD12 LEU A 49 1.393 6.639 -15.566 1.00 51.22 H new ATOM 0 HD13 LEU A 49 1.462 5.061 -14.745 1.00 51.22 H new ATOM 0 HD21 LEU A 49 4.470 5.201 -14.096 1.00 43.15 H new ATOM 0 HD22 LEU A 49 3.670 3.761 -14.769 1.00 43.15 H new ATOM 0 HD23 LEU A 49 5.070 4.473 -15.605 1.00 43.15 H new