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= -0.324 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 153:sc= 0.579 USER MOD Set 1.4: A 24 CYS SG : rot -46:sc= 0.652 USER MOD Single : A 7 LYS NZ :NH3+ -131:sc= -1.51 (180deg=-4.9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.107 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+ -156:sc= -0.0921 (180deg=-0.519) USER MOD Single : A 28 THR OG1 : rot -160:sc= -2.52 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 -148:sc= -0.657 (180deg=-2.22!) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.772 1.941 1.224 1.00 24.02 N ATOM 143 CA LYS A 7 5.194 2.352 -0.049 1.00 63.44 C ATOM 144 C LYS A 7 5.930 3.562 -0.616 1.00 43.22 C ATOM 145 O LYS A 7 6.760 4.171 0.061 1.00 12.13 O ATOM 146 CB LYS A 7 3.709 2.679 0.121 1.00 3.13 C ATOM 147 CG LYS A 7 3.424 3.624 1.276 1.00 41.21 C ATOM 148 CD LYS A 7 2.129 3.265 1.984 1.00 20.14 C ATOM 149 CE LYS A 7 0.946 3.282 1.027 1.00 23.20 C ATOM 150 NZ LYS A 7 -0.326 2.918 1.711 1.00 60.03 N ATOM 0 HA LYS A 7 5.299 1.524 -0.750 1.00 63.44 H new ATOM 0 HB2 LYS A 7 3.335 3.123 -0.802 1.00 3.13 H new ATOM 0 HB3 LYS A 7 3.157 1.752 0.276 1.00 3.13 H new ATOM 0 HG2 LYS A 7 4.250 3.590 1.987 1.00 41.21 H new ATOM 0 HG3 LYS A 7 3.365 4.647 0.904 1.00 41.21 H new ATOM 0 HD2 LYS A 7 2.221 2.276 2.433 1.00 20.14 H new ATOM 0 HD3 LYS A 7 1.951 3.969 2.797 1.00 20.14 H new ATOM 0 HE2 LYS A 7 0.850 4.274 0.586 1.00 23.20 H new ATOM 0 HE3 LYS A 7 1.131 2.586 0.209 1.00 23.20 H new ATOM 0 HZ1 LYS A 7 -0.822 2.191 1.157 1.00 60.03 H new ATOM 0 HZ2 LYS A 7 -0.116 2.547 2.660 1.00 60.03 H new ATOM 0 HZ3 LYS A 7 -0.929 3.761 1.795 1.00 60.03 H new ATOM 164 N LYS A 8 5.620 3.909 -1.861 1.00 22.40 N ATOM 165 CA LYS A 8 6.249 5.049 -2.518 1.00 33.22 C ATOM 166 C LYS A 8 5.232 5.829 -3.343 1.00 63.42 C ATOM 167 O LYS A 8 4.269 5.261 -3.860 1.00 73.40 O ATOM 168 CB LYS A 8 7.396 4.577 -3.414 1.00 42.25 C ATOM 169 CG LYS A 8 8.146 5.712 -4.089 1.00 62.34 C ATOM 170 CD LYS A 8 9.197 5.190 -5.055 1.00 50.42 C ATOM 171 CE LYS A 8 8.582 4.802 -6.391 1.00 70.03 C ATOM 172 NZ LYS A 8 9.308 3.668 -7.028 1.00 3.23 N ATOM 0 H LYS A 8 4.936 3.416 -2.436 1.00 22.40 H new ATOM 0 HA LYS A 8 6.647 5.709 -1.747 1.00 33.22 H new ATOM 0 HB2 LYS A 8 8.097 3.994 -2.816 1.00 42.25 H new ATOM 0 HB3 LYS A 8 6.998 3.910 -4.179 1.00 42.25 H new ATOM 0 HG2 LYS A 8 7.441 6.347 -4.626 1.00 62.34 H new ATOM 0 HG3 LYS A 8 8.623 6.335 -3.332 1.00 62.34 H new ATOM 0 HD2 LYS A 8 9.959 5.953 -5.212 1.00 50.42 H new ATOM 0 HD3 LYS A 8 9.697 4.325 -4.618 1.00 50.42 H new ATOM 0 HE2 LYS A 8 7.537 4.527 -6.244 1.00 70.03 H new ATOM 0 HE3 LYS A 8 8.594 5.663 -7.060 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 8.858 3.434 -7.936 1.00 3.23 H new ATOM 0 HZ2 LYS A 8 10.299 3.938 -7.192 1.00 3.23 H new ATOM 0 HZ3 LYS A 8 9.275 2.839 -6.401 1.00 3.23 H new ATOM 186 N CYS A 9 5.453 7.134 -3.464 1.00 54.21 N ATOM 187 CA CYS A 9 4.555 7.994 -4.229 1.00 12.12 C ATOM 188 C CYS A 9 4.710 7.746 -5.726 1.00 5.22 C ATOM 189 O CYS A 9 5.768 7.978 -6.312 1.00 12.52 O ATOM 190 CB CYS A 9 4.830 9.464 -3.911 1.00 3.03 C ATOM 191 SG CYS A 9 3.676 10.616 -4.693 1.00 20.44 S ATOM 0 H CYS A 9 6.245 7.619 -3.043 1.00 54.21 H new ATOM 0 HA CYS A 9 3.531 7.754 -3.944 1.00 12.12 H new ATOM 0 HB2 CYS A 9 4.791 9.605 -2.831 1.00 3.03 H new ATOM 0 HB3 CYS A 9 5.843 9.710 -4.228 1.00 3.03 H new ATOM 0 HG CYS A 9 2.571 10.655 -4.009 1.00 20.44 H new ATOM 196 N PRO A 10 3.631 7.264 -6.360 1.00 54.10 N ATOM 197 CA PRO A 10 3.622 6.973 -7.797 1.00 31.41 C ATOM 198 C PRO A 10 3.676 8.239 -8.645 1.00 1.13 C ATOM 199 O PRO A 10 3.779 8.175 -9.870 1.00 51.43 O ATOM 200 CB PRO A 10 2.291 6.247 -8.004 1.00 33.14 C ATOM 201 CG PRO A 10 1.422 6.725 -6.893 1.00 11.13 C ATOM 202 CD PRO A 10 2.338 6.964 -5.725 1.00 4.34 C ATOM 0 HA PRO A 10 4.492 6.391 -8.100 1.00 31.41 H new ATOM 0 HB2 PRO A 10 1.858 6.484 -8.976 1.00 33.14 H new ATOM 0 HB3 PRO A 10 2.420 5.165 -7.968 1.00 33.14 H new ATOM 0 HG2 PRO A 10 0.899 7.640 -7.172 1.00 11.13 H new ATOM 0 HG3 PRO A 10 0.661 5.985 -6.647 1.00 11.13 H new ATOM 0 HD2 PRO A 10 1.992 7.792 -5.107 1.00 4.34 H new ATOM 0 HD3 PRO A 10 2.401 6.089 -5.079 1.00 4.34 H new ATOM 210 N LYS A 11 3.606 9.390 -7.986 1.00 2.35 N ATOM 211 CA LYS A 11 3.647 10.673 -8.677 1.00 14.20 C ATOM 212 C LYS A 11 5.066 11.231 -8.703 1.00 65.22 C ATOM 213 O LYS A 11 5.540 11.701 -9.738 1.00 64.02 O ATOM 214 CB LYS A 11 2.707 11.672 -8.000 1.00 43.43 C ATOM 215 CG LYS A 11 1.525 12.077 -8.865 1.00 23.22 C ATOM 216 CD LYS A 11 0.520 10.946 -9.000 1.00 14.53 C ATOM 217 CE LYS A 11 0.272 10.592 -10.458 1.00 43.42 C ATOM 218 NZ LYS A 11 -0.667 9.444 -10.599 1.00 21.44 N ATOM 0 H LYS A 11 3.520 9.461 -6.972 1.00 2.35 H new ATOM 0 HA LYS A 11 3.318 10.514 -9.704 1.00 14.20 H new ATOM 0 HB2 LYS A 11 2.335 11.237 -7.072 1.00 43.43 H new ATOM 0 HB3 LYS A 11 3.272 12.564 -7.730 1.00 43.43 H new ATOM 0 HG2 LYS A 11 1.037 12.949 -8.430 1.00 23.22 H new ATOM 0 HG3 LYS A 11 1.880 12.370 -9.853 1.00 23.22 H new ATOM 0 HD2 LYS A 11 0.886 10.068 -8.468 1.00 14.53 H new ATOM 0 HD3 LYS A 11 -0.420 11.235 -8.530 1.00 14.53 H new ATOM 0 HE2 LYS A 11 -0.134 11.459 -10.978 1.00 43.42 H new ATOM 0 HE3 LYS A 11 1.219 10.347 -10.938 1.00 43.42 H new ATOM 0 HZ1 LYS A 11 -0.810 9.234 -11.608 1.00 21.44 H new ATOM 0 HZ2 LYS A 11 -0.268 8.609 -10.125 1.00 21.44 H new ATOM 0 HZ3 LYS A 11 -1.580 9.686 -10.163 1.00 21.44 H new ATOM 232 N CYS A 12 5.740 11.175 -7.559 1.00 43.54 N ATOM 233 CA CYS A 12 7.106 11.675 -7.451 1.00 64.04 C ATOM 234 C CYS A 12 8.098 10.524 -7.332 1.00 51.11 C ATOM 235 O CYS A 12 9.028 10.408 -8.128 1.00 64.55 O ATOM 236 CB CYS A 12 7.237 12.605 -6.243 1.00 34.21 C ATOM 237 SG CYS A 12 5.851 13.746 -6.036 1.00 63.01 S ATOM 0 H CYS A 12 5.363 10.788 -6.694 1.00 43.54 H new ATOM 0 HA CYS A 12 7.335 12.235 -8.358 1.00 64.04 H new ATOM 0 HB2 CYS A 12 7.333 12.000 -5.341 1.00 34.21 H new ATOM 0 HB3 CYS A 12 8.157 13.182 -6.340 1.00 34.21 H new ATOM 0 HG CYS A 12 6.053 14.488 -4.988 1.00 63.01 H new ATOM 242 N GLY A 13 7.894 9.673 -6.330 1.00 42.50 N ATOM 243 CA GLY A 13 8.779 8.543 -6.125 1.00 33.35 C ATOM 244 C GLY A 13 9.443 8.566 -4.762 1.00 24.00 C ATOM 245 O GLY A 13 10.556 8.065 -4.596 1.00 52.52 O ATOM 0 H GLY A 13 7.131 9.747 -5.657 1.00 42.50 H new ATOM 0 HA2 GLY A 13 8.213 7.618 -6.234 1.00 33.35 H new ATOM 0 HA3 GLY A 13 9.546 8.541 -6.899 1.00 33.35 H new ATOM 249 N LEU A 14 8.761 9.153 -3.784 1.00 62.33 N ATOM 250 CA LEU A 14 9.292 9.242 -2.428 1.00 24.21 C ATOM 251 C LEU A 14 8.803 8.078 -1.574 1.00 34.15 C ATOM 252 O LEU A 14 7.612 7.765 -1.555 1.00 22.51 O ATOM 253 CB LEU A 14 8.883 10.568 -1.785 1.00 42.24 C ATOM 254 CG LEU A 14 8.839 10.588 -0.257 1.00 64.05 C ATOM 255 CD1 LEU A 14 10.221 10.321 0.319 1.00 3.13 C ATOM 256 CD2 LEU A 14 8.299 11.920 0.244 1.00 40.54 C ATOM 0 H LEU A 14 7.840 9.574 -3.905 1.00 62.33 H new ATOM 0 HA LEU A 14 10.379 9.194 -2.487 1.00 24.21 H new ATOM 0 HB2 LEU A 14 9.577 11.340 -2.119 1.00 42.24 H new ATOM 0 HB3 LEU A 14 7.897 10.842 -2.160 1.00 42.24 H new ATOM 0 HG LEU A 14 8.168 9.797 0.079 1.00 64.05 H new ATOM 0 HD11 LEU A 14 10.171 10.339 1.408 1.00 3.13 H new ATOM 0 HD12 LEU A 14 10.571 9.343 -0.012 1.00 3.13 H new ATOM 0 HD13 LEU A 14 10.913 11.089 -0.025 1.00 3.13 H new ATOM 0 HD21 LEU A 14 8.275 11.916 1.334 1.00 40.54 H new ATOM 0 HD22 LEU A 14 8.944 12.727 -0.102 1.00 40.54 H new ATOM 0 HD23 LEU A 14 7.290 12.072 -0.141 1.00 40.54 H new ATOM 268 N TYR A 15 9.729 7.440 -0.866 1.00 72.15 N ATOM 269 CA TYR A 15 9.391 6.309 -0.010 1.00 23.32 C ATOM 270 C TYR A 15 8.889 6.786 1.350 1.00 63.43 C ATOM 271 O TYR A 15 9.359 7.793 1.881 1.00 71.51 O ATOM 272 CB TYR A 15 10.609 5.401 0.174 1.00 1.13 C ATOM 273 CG TYR A 15 10.813 4.425 -0.962 1.00 52.41 C ATOM 274 CD1 TYR A 15 10.096 3.236 -1.020 1.00 51.41 C ATOM 275 CD2 TYR A 15 11.723 4.691 -1.978 1.00 72.20 C ATOM 276 CE1 TYR A 15 10.279 2.341 -2.056 1.00 31.53 C ATOM 277 CE2 TYR A 15 11.913 3.802 -3.018 1.00 1.40 C ATOM 278 CZ TYR A 15 11.188 2.628 -3.053 1.00 62.00 C ATOM 279 OH TYR A 15 11.374 1.739 -4.087 1.00 64.34 O ATOM 0 H TYR A 15 10.719 7.687 -0.868 1.00 72.15 H new ATOM 0 HA TYR A 15 8.594 5.745 -0.494 1.00 23.32 H new ATOM 0 HB2 TYR A 15 11.501 6.019 0.275 1.00 1.13 H new ATOM 0 HB3 TYR A 15 10.500 4.845 1.105 1.00 1.13 H new ATOM 0 HD1 TYR A 15 9.383 3.008 -0.241 1.00 51.41 H new ATOM 0 HD2 TYR A 15 12.292 5.609 -1.954 1.00 72.20 H new ATOM 0 HE1 TYR A 15 9.713 1.421 -2.085 1.00 31.53 H new ATOM 0 HE2 TYR A 15 12.625 4.024 -3.799 1.00 1.40 H new ATOM 0 HH TYR A 15 12.048 2.092 -4.705 1.00 64.34 H new ATOM 289 N THR A 16 7.930 6.056 1.909 1.00 15.00 N ATOM 290 CA THR A 16 7.363 6.402 3.205 1.00 4.52 C ATOM 291 C THR A 16 6.366 5.345 3.670 1.00 4.21 C ATOM 292 O THR A 16 6.121 4.359 2.974 1.00 61.35 O ATOM 293 CB THR A 16 6.658 7.771 3.162 1.00 5.32 C ATOM 294 OG1 THR A 16 6.272 8.165 4.483 1.00 1.20 O ATOM 295 CG2 THR A 16 5.432 7.721 2.263 1.00 4.51 C ATOM 0 H THR A 16 7.529 5.220 1.483 1.00 15.00 H new ATOM 0 HA THR A 16 8.193 6.450 3.910 1.00 4.52 H new ATOM 0 HB THR A 16 7.357 8.502 2.755 1.00 5.32 H new ATOM 0 HG1 THR A 16 5.826 9.037 4.447 1.00 1.20 H new ATOM 0 HG21 THR A 16 4.951 8.699 2.249 1.00 4.51 H new ATOM 0 HG22 THR A 16 5.734 7.450 1.251 1.00 4.51 H new ATOM 0 HG23 THR A 16 4.732 6.978 2.644 1.00 4.51 H new ATOM 303 N LEU A 17 5.793 5.557 4.849 1.00 21.30 N ATOM 304 CA LEU A 17 4.822 4.623 5.407 1.00 31.10 C ATOM 305 C LEU A 17 3.562 5.353 5.861 1.00 62.22 C ATOM 306 O LEU A 17 2.644 4.746 6.413 1.00 41.31 O ATOM 307 CB LEU A 17 5.435 3.861 6.584 1.00 54.43 C ATOM 308 CG LEU A 17 6.379 2.714 6.221 1.00 74.43 C ATOM 309 CD1 LEU A 17 7.438 2.534 7.298 1.00 73.13 C ATOM 310 CD2 LEU A 17 5.598 1.424 6.018 1.00 4.01 C ATOM 0 H LEU A 17 5.984 6.368 5.437 1.00 21.30 H new ATOM 0 HA LEU A 17 4.548 3.914 4.626 1.00 31.10 H new ATOM 0 HB2 LEU A 17 5.980 4.571 7.206 1.00 54.43 H new ATOM 0 HB3 LEU A 17 4.625 3.460 7.193 1.00 54.43 H new ATOM 0 HG LEU A 17 6.880 2.963 5.285 1.00 74.43 H new ATOM 0 HD11 LEU A 17 8.101 1.714 7.023 1.00 73.13 H new ATOM 0 HD12 LEU A 17 8.018 3.452 7.395 1.00 73.13 H new ATOM 0 HD13 LEU A 17 6.955 2.307 8.249 1.00 73.13 H new ATOM 0 HD21 LEU A 17 6.286 0.619 5.760 1.00 4.01 H new ATOM 0 HD22 LEU A 17 5.070 1.170 6.937 1.00 4.01 H new ATOM 0 HD23 LEU A 17 4.878 1.558 5.211 1.00 4.01 H new ATOM 322 N LYS A 18 3.523 6.660 5.623 1.00 24.44 N ATOM 323 CA LYS A 18 2.376 7.474 6.003 1.00 23.13 C ATOM 324 C LYS A 18 1.238 7.314 5.000 1.00 32.51 C ATOM 325 O LYS A 18 0.157 7.873 5.179 1.00 33.02 O ATOM 326 CB LYS A 18 2.779 8.947 6.101 1.00 20.13 C ATOM 327 CG LYS A 18 3.596 9.273 7.341 1.00 52.40 C ATOM 328 CD LYS A 18 2.726 9.845 8.447 1.00 54.11 C ATOM 329 CE LYS A 18 2.175 8.748 9.346 1.00 73.42 C ATOM 330 NZ LYS A 18 1.892 9.247 10.721 1.00 65.12 N ATOM 0 H LYS A 18 4.274 7.178 5.168 1.00 24.44 H new ATOM 0 HA LYS A 18 2.028 7.133 6.978 1.00 23.13 H new ATOM 0 HB2 LYS A 18 3.354 9.217 5.216 1.00 20.13 H new ATOM 0 HB3 LYS A 18 1.879 9.562 6.097 1.00 20.13 H new ATOM 0 HG2 LYS A 18 4.093 8.371 7.698 1.00 52.40 H new ATOM 0 HG3 LYS A 18 4.378 9.988 7.085 1.00 52.40 H new ATOM 0 HD2 LYS A 18 3.309 10.547 9.043 1.00 54.11 H new ATOM 0 HD3 LYS A 18 1.901 10.407 8.009 1.00 54.11 H new ATOM 0 HE2 LYS A 18 1.260 8.347 8.910 1.00 73.42 H new ATOM 0 HE3 LYS A 18 2.890 7.927 9.398 1.00 73.42 H new ATOM 0 HZ1 LYS A 18 1.518 8.470 11.302 1.00 65.12 H new ATOM 0 HZ2 LYS A 18 2.770 9.607 11.147 1.00 65.12 H new ATOM 0 HZ3 LYS A 18 1.190 10.013 10.675 1.00 65.12 H new ATOM 344 N GLU A 19 1.489 6.544 3.946 1.00 65.24 N ATOM 345 CA GLU A 19 0.485 6.310 2.915 1.00 61.41 C ATOM 346 C GLU A 19 0.139 7.607 2.188 1.00 54.10 C ATOM 347 O GLU A 19 -0.804 7.654 1.397 1.00 24.30 O ATOM 348 CB GLU A 19 -0.778 5.705 3.531 1.00 54.02 C ATOM 349 CG GLU A 19 -0.506 4.502 4.420 1.00 63.43 C ATOM 350 CD GLU A 19 -1.611 3.467 4.356 1.00 21.00 C ATOM 351 OE1 GLU A 19 -2.777 3.856 4.134 1.00 75.43 O ATOM 352 OE2 GLU A 19 -1.310 2.267 4.528 1.00 43.32 O ATOM 0 H GLU A 19 2.379 6.072 3.784 1.00 65.24 H new ATOM 0 HA GLU A 19 0.900 5.608 2.192 1.00 61.41 H new ATOM 0 HB2 GLU A 19 -1.289 6.470 4.116 1.00 54.02 H new ATOM 0 HB3 GLU A 19 -1.456 5.409 2.731 1.00 54.02 H new ATOM 0 HG2 GLU A 19 0.436 4.041 4.123 1.00 63.43 H new ATOM 0 HG3 GLU A 19 -0.386 4.836 5.450 1.00 63.43 H new ATOM 359 N ILE A 20 0.907 8.655 2.463 1.00 3.01 N ATOM 360 CA ILE A 20 0.682 9.952 1.837 1.00 50.24 C ATOM 361 C ILE A 20 2.000 10.676 1.581 1.00 33.01 C ATOM 362 O ILE A 20 2.866 10.734 2.455 1.00 51.15 O ATOM 363 CB ILE A 20 -0.223 10.847 2.703 1.00 63.32 C ATOM 364 CG1 ILE A 20 -1.588 10.185 2.906 1.00 65.42 C ATOM 365 CG2 ILE A 20 -0.383 12.217 2.062 1.00 71.35 C ATOM 366 CD1 ILE A 20 -2.411 10.099 1.641 1.00 13.41 C ATOM 0 H ILE A 20 1.691 8.632 3.115 1.00 3.01 H new ATOM 0 HA ILE A 20 0.185 9.760 0.886 1.00 50.24 H new ATOM 0 HB ILE A 20 0.246 10.977 3.678 1.00 63.32 H new ATOM 0 HG12 ILE A 20 -1.440 9.181 3.303 1.00 65.42 H new ATOM 0 HG13 ILE A 20 -2.147 10.745 3.656 1.00 65.42 H new ATOM 0 HG21 ILE A 20 -1.026 12.838 2.686 1.00 71.35 H new ATOM 0 HG22 ILE A 20 0.594 12.689 1.964 1.00 71.35 H new ATOM 0 HG23 ILE A 20 -0.833 12.107 1.075 1.00 71.35 H new ATOM 0 HD11 ILE A 20 -3.365 9.619 1.859 1.00 13.41 H new ATOM 0 HD12 ILE A 20 -2.590 11.102 1.254 1.00 13.41 H new ATOM 0 HD13 ILE A 20 -1.873 9.514 0.896 1.00 13.41 H new ATOM 378 N CYS A 21 2.143 11.226 0.381 1.00 61.14 N ATOM 379 CA CYS A 21 3.357 11.948 0.011 1.00 12.45 C ATOM 380 C CYS A 21 3.395 13.320 0.673 1.00 4.03 C ATOM 381 O CYS A 21 2.578 14.197 0.391 1.00 62.44 O ATOM 382 CB CYS A 21 3.441 12.099 -1.508 1.00 72.14 C ATOM 383 SG CYS A 21 4.926 12.955 -2.083 1.00 75.15 S ATOM 0 H CYS A 21 1.435 11.187 -0.352 1.00 61.14 H new ATOM 0 HA CYS A 21 4.214 11.372 0.360 1.00 12.45 H new ATOM 0 HB2 CYS A 21 3.406 11.109 -1.963 1.00 72.14 H new ATOM 0 HB3 CYS A 21 2.563 12.642 -1.858 1.00 72.14 H new ATOM 0 HG CYS A 21 5.221 12.554 -3.284 1.00 75.15 H new ATOM 388 N PRO A 22 4.366 13.513 1.578 1.00 24.35 N ATOM 389 CA PRO A 22 4.535 14.778 2.302 1.00 50.20 C ATOM 390 C PRO A 22 5.021 15.903 1.395 1.00 44.53 C ATOM 391 O PRO A 22 5.100 17.060 1.812 1.00 50.11 O ATOM 392 CB PRO A 22 5.595 14.446 3.355 1.00 13.55 C ATOM 393 CG PRO A 22 6.361 13.308 2.775 1.00 22.23 C ATOM 394 CD PRO A 22 5.376 12.513 1.965 1.00 41.34 C ATOM 0 HA PRO A 22 3.595 15.136 2.722 1.00 50.20 H new ATOM 0 HB2 PRO A 22 6.242 15.301 3.549 1.00 13.55 H new ATOM 0 HB3 PRO A 22 5.137 14.172 4.305 1.00 13.55 H new ATOM 0 HG2 PRO A 22 7.179 13.667 2.151 1.00 22.23 H new ATOM 0 HG3 PRO A 22 6.804 12.696 3.560 1.00 22.23 H new ATOM 0 HD2 PRO A 22 5.847 12.059 1.093 1.00 41.34 H new ATOM 0 HD3 PRO A 22 4.937 11.703 2.548 1.00 41.34 H new ATOM 402 N LYS A 23 5.344 15.559 0.153 1.00 22.44 N ATOM 403 CA LYS A 23 5.820 16.541 -0.814 1.00 74.23 C ATOM 404 C LYS A 23 4.651 17.226 -1.515 1.00 72.30 C ATOM 405 O LYS A 23 4.488 18.443 -1.425 1.00 33.22 O ATOM 406 CB LYS A 23 6.727 15.870 -1.848 1.00 61.32 C ATOM 407 CG LYS A 23 8.071 16.557 -2.015 1.00 73.51 C ATOM 408 CD LYS A 23 8.907 16.463 -0.749 1.00 11.31 C ATOM 409 CE LYS A 23 9.608 17.777 -0.444 1.00 62.41 C ATOM 410 NZ LYS A 23 8.787 18.652 0.438 1.00 72.31 N ATOM 0 H LYS A 23 5.285 14.607 -0.208 1.00 22.44 H new ATOM 0 HA LYS A 23 6.391 17.298 -0.275 1.00 74.23 H new ATOM 0 HB2 LYS A 23 6.892 14.833 -1.555 1.00 61.32 H new ATOM 0 HB3 LYS A 23 6.216 15.852 -2.810 1.00 61.32 H new ATOM 0 HG2 LYS A 23 8.613 16.102 -2.844 1.00 73.51 H new ATOM 0 HG3 LYS A 23 7.916 17.605 -2.272 1.00 73.51 H new ATOM 0 HD2 LYS A 23 8.268 16.187 0.090 1.00 11.31 H new ATOM 0 HD3 LYS A 23 9.648 15.671 -0.859 1.00 11.31 H new ATOM 0 HE2 LYS A 23 10.566 17.575 0.035 1.00 62.41 H new ATOM 0 HE3 LYS A 23 9.822 18.299 -1.376 1.00 62.41 H new ATOM 0 HZ1 LYS A 23 9.300 19.538 0.623 1.00 72.31 H new ATOM 0 HZ2 LYS A 23 7.883 18.866 -0.030 1.00 72.31 H new ATOM 0 HZ3 LYS A 23 8.604 18.164 1.338 1.00 72.31 H new ATOM 424 N CYS A 24 3.842 16.436 -2.212 1.00 1.41 N ATOM 425 CA CYS A 24 2.688 16.967 -2.928 1.00 54.53 C ATOM 426 C CYS A 24 1.397 16.690 -2.162 1.00 63.35 C ATOM 427 O CYS A 24 0.499 17.530 -2.116 1.00 30.32 O ATOM 428 CB CYS A 24 2.604 16.355 -4.328 1.00 13.21 C ATOM 429 SG CYS A 24 2.573 14.547 -4.342 1.00 31.15 S ATOM 0 H CYS A 24 3.964 15.427 -2.296 1.00 1.41 H new ATOM 0 HA CYS A 24 2.813 18.046 -3.017 1.00 54.53 H new ATOM 0 HB2 CYS A 24 1.707 16.727 -4.822 1.00 13.21 H new ATOM 0 HB3 CYS A 24 3.456 16.698 -4.915 1.00 13.21 H new ATOM 0 HG CYS A 24 3.496 14.091 -3.548 1.00 31.15 H new ATOM 434 N GLY A 25 1.313 15.507 -1.563 1.00 22.43 N ATOM 435 CA GLY A 25 0.129 15.141 -0.808 1.00 24.55 C ATOM 436 C GLY A 25 -0.516 13.870 -1.321 1.00 73.12 C ATOM 437 O GLY A 25 -1.183 13.158 -0.571 1.00 43.43 O ATOM 0 H GLY A 25 2.043 14.795 -1.587 1.00 22.43 H new ATOM 0 HA2 GLY A 25 0.396 15.011 0.241 1.00 24.55 H new ATOM 0 HA3 GLY A 25 -0.594 15.956 -0.854 1.00 24.55 H new ATOM 441 N GLU A 26 -0.319 13.585 -2.605 1.00 73.20 N ATOM 442 CA GLU A 26 -0.889 12.392 -3.218 1.00 54.21 C ATOM 443 C GLU A 26 -0.567 11.149 -2.394 1.00 14.01 C ATOM 444 O GLU A 26 0.522 11.025 -1.834 1.00 61.45 O ATOM 445 CB GLU A 26 -0.361 12.221 -4.644 1.00 62.33 C ATOM 446 CG GLU A 26 -1.023 11.087 -5.408 1.00 72.30 C ATOM 447 CD GLU A 26 -2.515 11.005 -5.153 1.00 22.13 C ATOM 448 OE1 GLU A 26 -3.188 12.054 -5.230 1.00 51.20 O ATOM 449 OE2 GLU A 26 -3.010 9.893 -4.874 1.00 13.32 O ATOM 0 H GLU A 26 0.231 14.164 -3.240 1.00 73.20 H new ATOM 0 HA GLU A 26 -1.972 12.515 -3.251 1.00 54.21 H new ATOM 0 HB2 GLU A 26 -0.510 13.152 -5.191 1.00 62.33 H new ATOM 0 HB3 GLU A 26 0.714 12.043 -4.605 1.00 62.33 H new ATOM 0 HG2 GLU A 26 -0.847 11.222 -6.475 1.00 72.30 H new ATOM 0 HG3 GLU A 26 -0.557 10.143 -5.125 1.00 72.30 H new ATOM 456 N LYS A 27 -1.524 10.229 -2.322 1.00 44.40 N ATOM 457 CA LYS A 27 -1.345 8.995 -1.567 1.00 11.40 C ATOM 458 C LYS A 27 -0.240 8.139 -2.178 1.00 55.01 C ATOM 459 O LYS A 27 -0.067 8.107 -3.398 1.00 2.44 O ATOM 460 CB LYS A 27 -2.654 8.203 -1.526 1.00 1.11 C ATOM 461 CG LYS A 27 -3.871 9.058 -1.218 1.00 15.43 C ATOM 462 CD LYS A 27 -4.800 8.371 -0.232 1.00 13.32 C ATOM 463 CE LYS A 27 -5.707 7.366 -0.926 1.00 32.41 C ATOM 464 NZ LYS A 27 -6.658 8.030 -1.860 1.00 2.22 N ATOM 0 H LYS A 27 -2.432 10.316 -2.778 1.00 44.40 H new ATOM 0 HA LYS A 27 -1.056 9.260 -0.550 1.00 11.40 H new ATOM 0 HB2 LYS A 27 -2.801 7.709 -2.487 1.00 1.11 H new ATOM 0 HB3 LYS A 27 -2.571 7.419 -0.774 1.00 1.11 H new ATOM 0 HG2 LYS A 27 -3.550 10.016 -0.809 1.00 15.43 H new ATOM 0 HG3 LYS A 27 -4.411 9.270 -2.141 1.00 15.43 H new ATOM 0 HD2 LYS A 27 -4.210 7.864 0.532 1.00 13.32 H new ATOM 0 HD3 LYS A 27 -5.407 9.119 0.278 1.00 13.32 H new ATOM 0 HE2 LYS A 27 -5.099 6.648 -1.476 1.00 32.41 H new ATOM 0 HE3 LYS A 27 -6.266 6.804 -0.178 1.00 32.41 H new ATOM 0 HZ1 LYS A 27 -7.491 7.423 -1.997 1.00 2.22 H new ATOM 0 HZ2 LYS A 27 -6.957 8.943 -1.461 1.00 2.22 H new ATOM 0 HZ3 LYS A 27 -6.191 8.189 -2.776 1.00 2.22 H new ATOM 478 N THR A 28 0.504 7.443 -1.324 1.00 41.15 N ATOM 479 CA THR A 28 1.592 6.586 -1.781 1.00 4.15 C ATOM 480 C THR A 28 1.094 5.175 -2.072 1.00 54.34 C ATOM 481 O THR A 28 0.084 4.735 -1.522 1.00 44.13 O ATOM 482 CB THR A 28 2.725 6.514 -0.739 1.00 12.30 C ATOM 483 OG1 THR A 28 2.180 6.586 0.583 1.00 41.41 O ATOM 484 CG2 THR A 28 3.721 7.645 -0.945 1.00 34.50 C ATOM 0 H THR A 28 0.373 7.456 -0.312 1.00 41.15 H new ATOM 0 HA THR A 28 1.980 7.028 -2.699 1.00 4.15 H new ATOM 0 HB THR A 28 3.246 5.565 -0.865 1.00 12.30 H new ATOM 0 HG1 THR A 28 2.881 6.857 1.212 1.00 41.41 H new ATOM 0 HG21 THR A 28 4.512 7.574 -0.198 1.00 34.50 H new ATOM 0 HG22 THR A 28 4.156 7.570 -1.942 1.00 34.50 H new ATOM 0 HG23 THR A 28 3.210 8.603 -0.843 1.00 34.50 H new ATOM 492 N VAL A 29 1.810 4.469 -2.941 1.00 33.23 N ATOM 493 CA VAL A 29 1.442 3.105 -3.304 1.00 75.25 C ATOM 494 C VAL A 29 2.651 2.178 -3.259 1.00 24.33 C ATOM 495 O VAL A 29 3.784 2.608 -3.478 1.00 70.12 O ATOM 496 CB VAL A 29 0.819 3.049 -4.712 1.00 32.30 C ATOM 497 CG1 VAL A 29 -0.323 4.046 -4.831 1.00 50.33 C ATOM 498 CG2 VAL A 29 1.877 3.308 -5.774 1.00 30.44 C ATOM 0 H VAL A 29 2.648 4.818 -3.407 1.00 33.23 H new ATOM 0 HA VAL A 29 0.705 2.771 -2.574 1.00 75.25 H new ATOM 0 HB VAL A 29 0.415 2.049 -4.871 1.00 32.30 H new ATOM 0 HG11 VAL A 29 -0.750 3.992 -5.832 1.00 50.33 H new ATOM 0 HG12 VAL A 29 -1.091 3.809 -4.095 1.00 50.33 H new ATOM 0 HG13 VAL A 29 0.053 5.053 -4.651 1.00 50.33 H new ATOM 0 HG21 VAL A 29 1.419 3.265 -6.762 1.00 30.44 H new ATOM 0 HG22 VAL A 29 2.314 4.295 -5.620 1.00 30.44 H new ATOM 0 HG23 VAL A 29 2.658 2.551 -5.702 1.00 30.44 H new ATOM 508 N ILE A 30 2.403 0.905 -2.972 1.00 24.21 N ATOM 509 CA ILE A 30 3.472 -0.083 -2.897 1.00 62.15 C ATOM 510 C ILE A 30 4.164 -0.247 -4.247 1.00 41.40 C ATOM 511 O ILE A 30 3.582 -0.739 -5.214 1.00 53.22 O ATOM 512 CB ILE A 30 2.942 -1.453 -2.435 1.00 62.33 C ATOM 513 CG1 ILE A 30 2.125 -1.301 -1.151 1.00 73.00 C ATOM 514 CG2 ILE A 30 4.095 -2.424 -2.224 1.00 44.43 C ATOM 515 CD1 ILE A 30 2.934 -0.802 0.025 1.00 31.44 C ATOM 0 H ILE A 30 1.471 0.533 -2.788 1.00 24.21 H new ATOM 0 HA ILE A 30 4.191 0.285 -2.164 1.00 62.15 H new ATOM 0 HB ILE A 30 2.292 -1.855 -3.212 1.00 62.33 H new ATOM 0 HG12 ILE A 30 1.301 -0.611 -1.334 1.00 73.00 H new ATOM 0 HG13 ILE A 30 1.683 -2.264 -0.895 1.00 73.00 H new ATOM 0 HG21 ILE A 30 3.704 -3.388 -1.898 1.00 44.43 H new ATOM 0 HG22 ILE A 30 4.639 -2.551 -3.160 1.00 44.43 H new ATOM 0 HG23 ILE A 30 4.769 -2.029 -1.463 1.00 44.43 H new ATOM 0 HD11 ILE A 30 2.290 -0.718 0.900 1.00 31.44 H new ATOM 0 HD12 ILE A 30 3.742 -1.503 0.234 1.00 31.44 H new ATOM 0 HD13 ILE A 30 3.354 0.176 -0.211 1.00 31.44 H new ATOM 527 N PRO A 31 5.435 0.173 -4.316 1.00 22.43 N ATOM 528 CA PRO A 31 6.234 0.080 -5.542 1.00 64.31 C ATOM 529 C PRO A 31 6.588 -1.359 -5.896 1.00 15.42 C ATOM 530 O PRO A 31 7.369 -2.008 -5.199 1.00 10.13 O ATOM 531 CB PRO A 31 7.499 0.873 -5.201 1.00 41.23 C ATOM 532 CG PRO A 31 7.604 0.799 -3.717 1.00 31.13 C ATOM 533 CD PRO A 31 6.192 0.769 -3.202 1.00 41.12 C ATOM 0 HA PRO A 31 5.695 0.461 -6.409 1.00 64.31 H new ATOM 0 HB2 PRO A 31 8.378 0.443 -5.682 1.00 41.23 H new ATOM 0 HB3 PRO A 31 7.423 1.906 -5.541 1.00 41.23 H new ATOM 0 HG2 PRO A 31 8.151 -0.092 -3.409 1.00 31.13 H new ATOM 0 HG3 PRO A 31 8.145 1.658 -3.321 1.00 31.13 H new ATOM 0 HD2 PRO A 31 6.108 0.172 -2.294 1.00 41.12 H new ATOM 0 HD3 PRO A 31 5.831 1.769 -2.960 1.00 41.12 H new ATOM 714 N TRP A 42 23.468 -7.301 -12.254 1.00 24.24 N ATOM 715 CA TRP A 42 24.609 -8.108 -12.668 1.00 34.43 C ATOM 716 C TRP A 42 24.239 -9.587 -12.720 1.00 33.50 C ATOM 717 O TRP A 42 24.897 -10.378 -13.396 1.00 64.42 O ATOM 718 CB TRP A 42 25.784 -7.898 -11.710 1.00 54.41 C ATOM 719 CG TRP A 42 26.598 -6.681 -12.029 1.00 72.10 C ATOM 720 CD1 TRP A 42 26.133 -5.414 -12.233 1.00 60.04 C ATOM 721 CD2 TRP A 42 28.021 -6.618 -12.181 1.00 50.31 C ATOM 722 NE1 TRP A 42 27.180 -4.566 -12.504 1.00 55.01 N ATOM 723 CE2 TRP A 42 28.349 -5.280 -12.477 1.00 20.14 C ATOM 724 CE3 TRP A 42 29.049 -7.560 -12.094 1.00 5.52 C ATOM 725 CZ2 TRP A 42 29.661 -4.865 -12.686 1.00 72.14 C ATOM 726 CZ3 TRP A 42 30.351 -7.146 -12.303 1.00 15.33 C ATOM 727 CH2 TRP A 42 30.648 -5.808 -12.595 1.00 10.21 C ATOM 0 HA TRP A 42 24.903 -7.790 -13.668 1.00 34.43 H new ATOM 0 HB2 TRP A 42 25.404 -7.816 -10.692 1.00 54.41 H new ATOM 0 HB3 TRP A 42 26.429 -8.776 -11.739 1.00 54.41 H new ATOM 0 HD1 TRP A 42 25.095 -5.121 -12.188 1.00 60.04 H new ATOM 0 HE1 TRP A 42 27.100 -3.567 -12.694 1.00 55.01 H new ATOM 0 HE3 TRP A 42 28.830 -8.593 -11.868 1.00 5.52 H new ATOM 0 HZ2 TRP A 42 29.892 -3.834 -12.912 1.00 72.14 H new ATOM 0 HZ3 TRP A 42 31.153 -7.866 -12.240 1.00 15.33 H new ATOM 0 HH2 TRP A 42 31.676 -5.516 -12.751 1.00 10.21 H new ATOM 738 N GLY A 43 23.183 -9.954 -12.001 1.00 55.02 N ATOM 739 CA GLY A 43 22.745 -11.338 -11.981 1.00 61.14 C ATOM 740 C GLY A 43 23.716 -12.244 -11.250 1.00 62.44 C ATOM 741 O GLY A 43 23.556 -12.508 -10.058 1.00 52.42 O ATOM 0 H GLY A 43 22.623 -9.319 -11.432 1.00 55.02 H new ATOM 0 HA2 GLY A 43 21.767 -11.399 -11.504 1.00 61.14 H new ATOM 0 HA3 GLY A 43 22.623 -11.692 -13.005 1.00 61.14 H new ATOM 745 N LYS A 44 24.729 -12.722 -11.966 1.00 25.34 N ATOM 746 CA LYS A 44 25.731 -13.603 -11.379 1.00 33.42 C ATOM 747 C LYS A 44 26.314 -12.995 -10.108 1.00 20.10 C ATOM 748 O LYS A 44 26.722 -13.714 -9.195 1.00 44.41 O ATOM 749 CB LYS A 44 26.852 -13.877 -12.386 1.00 14.41 C ATOM 750 CG LYS A 44 27.511 -12.617 -12.919 1.00 34.41 C ATOM 751 CD LYS A 44 28.670 -12.945 -13.845 1.00 71.42 C ATOM 752 CE LYS A 44 29.888 -13.421 -13.068 1.00 21.23 C ATOM 753 NZ LYS A 44 31.095 -13.523 -13.935 1.00 21.33 N ATOM 0 H LYS A 44 24.877 -12.514 -12.953 1.00 25.34 H new ATOM 0 HA LYS A 44 25.244 -14.543 -11.120 1.00 33.42 H new ATOM 0 HB2 LYS A 44 27.610 -14.501 -11.913 1.00 14.41 H new ATOM 0 HB3 LYS A 44 26.447 -14.447 -13.222 1.00 14.41 H new ATOM 0 HG2 LYS A 44 26.774 -12.018 -13.454 1.00 34.41 H new ATOM 0 HG3 LYS A 44 27.869 -12.012 -12.086 1.00 34.41 H new ATOM 0 HD2 LYS A 44 28.365 -13.716 -14.553 1.00 71.42 H new ATOM 0 HD3 LYS A 44 28.932 -12.062 -14.429 1.00 71.42 H new ATOM 0 HE2 LYS A 44 30.087 -12.732 -12.248 1.00 21.23 H new ATOM 0 HE3 LYS A 44 29.677 -14.393 -12.623 1.00 21.23 H new ATOM 0 HZ1 LYS A 44 31.903 -13.850 -13.368 1.00 21.33 H new ATOM 0 HZ2 LYS A 44 30.914 -14.200 -14.703 1.00 21.33 H new ATOM 0 HZ3 LYS A 44 31.312 -12.590 -14.340 1.00 21.33 H new ATOM 767 N TYR A 45 26.350 -11.668 -10.055 1.00 11.40 N ATOM 768 CA TYR A 45 26.883 -10.963 -8.896 1.00 30.22 C ATOM 769 C TYR A 45 26.145 -11.371 -7.624 1.00 22.43 C ATOM 770 O TYR A 45 26.714 -11.355 -6.531 1.00 50.02 O ATOM 771 CB TYR A 45 26.776 -9.451 -9.097 1.00 75.32 C ATOM 772 CG TYR A 45 27.203 -8.647 -7.891 1.00 71.21 C ATOM 773 CD1 TYR A 45 28.548 -8.479 -7.584 1.00 60.21 C ATOM 774 CD2 TYR A 45 26.263 -8.055 -7.057 1.00 15.02 C ATOM 775 CE1 TYR A 45 28.944 -7.746 -6.482 1.00 15.21 C ATOM 776 CE2 TYR A 45 26.649 -7.319 -5.953 1.00 54.31 C ATOM 777 CZ TYR A 45 27.990 -7.167 -5.670 1.00 34.02 C ATOM 778 OH TYR A 45 28.379 -6.436 -4.572 1.00 0.25 O ATOM 0 H TYR A 45 26.016 -11.059 -10.802 1.00 11.40 H new ATOM 0 HA TYR A 45 27.933 -11.235 -8.790 1.00 30.22 H new ATOM 0 HB2 TYR A 45 27.389 -9.162 -9.951 1.00 75.32 H new ATOM 0 HB3 TYR A 45 25.745 -9.198 -9.345 1.00 75.32 H new ATOM 0 HD1 TYR A 45 29.297 -8.930 -8.218 1.00 60.21 H new ATOM 0 HD2 TYR A 45 25.212 -8.172 -7.275 1.00 15.02 H new ATOM 0 HE1 TYR A 45 29.994 -7.627 -6.257 1.00 15.21 H new ATOM 0 HE2 TYR A 45 25.905 -6.865 -5.315 1.00 54.31 H new ATOM 0 HH TYR A 45 27.586 -6.096 -4.108 1.00 0.25 H new ATOM 788 N ARG A 46 24.877 -11.737 -7.774 1.00 32.43 N ATOM 789 CA ARG A 46 24.061 -12.149 -6.639 1.00 4.22 C ATOM 790 C ARG A 46 24.763 -13.234 -5.829 1.00 35.33 C ATOM 791 O ARG A 46 24.597 -13.321 -4.612 1.00 61.40 O ATOM 792 CB ARG A 46 22.700 -12.655 -7.119 1.00 12.12 C ATOM 793 CG ARG A 46 22.750 -14.044 -7.735 1.00 52.25 C ATOM 794 CD ARG A 46 22.465 -15.123 -6.703 1.00 40.52 C ATOM 795 NE ARG A 46 21.840 -16.301 -7.300 1.00 4.00 N ATOM 796 CZ ARG A 46 21.418 -17.345 -6.596 1.00 20.31 C ATOM 797 NH1 ARG A 46 21.554 -17.358 -5.277 1.00 73.43 N ATOM 798 NH2 ARG A 46 20.859 -18.379 -7.211 1.00 42.05 N ATOM 0 H ARG A 46 24.392 -11.757 -8.671 1.00 32.43 H new ATOM 0 HA ARG A 46 23.912 -11.281 -5.997 1.00 4.22 H new ATOM 0 HB2 ARG A 46 22.008 -12.665 -6.277 1.00 12.12 H new ATOM 0 HB3 ARG A 46 22.300 -11.955 -7.853 1.00 12.12 H new ATOM 0 HG2 ARG A 46 22.022 -14.111 -8.543 1.00 52.25 H new ATOM 0 HG3 ARG A 46 23.732 -14.212 -8.176 1.00 52.25 H new ATOM 0 HD2 ARG A 46 23.396 -15.414 -6.216 1.00 40.52 H new ATOM 0 HD3 ARG A 46 21.813 -14.720 -5.928 1.00 40.52 H new ATOM 0 HE ARG A 46 21.721 -16.323 -8.313 1.00 4.00 H new ATOM 0 HH11 ARG A 46 21.984 -16.565 -4.801 1.00 73.43 H new ATOM 0 HH12 ARG A 46 21.229 -18.161 -4.739 1.00 73.43 H new ATOM 0 HH21 ARG A 46 20.753 -18.373 -8.225 1.00 42.05 H new ATOM 0 HH22 ARG A 46 20.535 -19.180 -6.669 1.00 42.05 H new ATOM 812 N ARG A 47 25.547 -14.061 -6.513 1.00 33.11 N ATOM 813 CA ARG A 47 26.274 -15.142 -5.858 1.00 14.32 C ATOM 814 C ARG A 47 27.069 -14.619 -4.666 1.00 15.21 C ATOM 815 O ARG A 47 26.761 -14.931 -3.516 1.00 12.14 O ATOM 816 CB ARG A 47 27.214 -15.829 -6.850 1.00 43.42 C ATOM 817 CG ARG A 47 27.622 -17.231 -6.433 1.00 35.33 C ATOM 818 CD ARG A 47 28.831 -17.717 -7.219 1.00 14.55 C ATOM 819 NE ARG A 47 28.477 -18.101 -8.583 1.00 35.44 N ATOM 820 CZ ARG A 47 27.803 -19.206 -8.884 1.00 5.52 C ATOM 821 NH1 ARG A 47 27.408 -20.029 -7.922 1.00 34.30 N ATOM 822 NH2 ARG A 47 27.519 -19.487 -10.149 1.00 42.24 N ATOM 0 H ARG A 47 25.695 -14.003 -7.521 1.00 33.11 H new ATOM 0 HA ARG A 47 25.546 -15.868 -5.497 1.00 14.32 H new ATOM 0 HB2 ARG A 47 26.728 -15.876 -7.825 1.00 43.42 H new ATOM 0 HB3 ARG A 47 28.110 -15.220 -6.970 1.00 43.42 H new ATOM 0 HG2 ARG A 47 27.851 -17.243 -5.367 1.00 35.33 H new ATOM 0 HG3 ARG A 47 26.787 -17.915 -6.587 1.00 35.33 H new ATOM 0 HD2 ARG A 47 29.585 -16.930 -7.248 1.00 14.55 H new ATOM 0 HD3 ARG A 47 29.278 -18.569 -6.707 1.00 14.55 H new ATOM 0 HE ARG A 47 28.763 -17.488 -9.346 1.00 35.44 H new ATOM 0 HH11 ARG A 47 27.621 -19.815 -6.948 1.00 34.30 H new ATOM 0 HH12 ARG A 47 26.891 -20.876 -8.156 1.00 34.30 H new ATOM 0 HH21 ARG A 47 27.818 -18.855 -10.891 1.00 42.24 H new ATOM 0 HH22 ARG A 47 27.002 -20.335 -10.379 1.00 42.24 H new ATOM 836 N MET A 48 28.095 -13.823 -4.950 1.00 5.33 N ATOM 837 CA MET A 48 28.934 -13.255 -3.901 1.00 33.25 C ATOM 838 C MET A 48 28.089 -12.513 -2.870 1.00 71.22 C ATOM 839 O MET A 48 28.470 -12.401 -1.704 1.00 35.41 O ATOM 840 CB MET A 48 29.972 -12.308 -4.504 1.00 64.53 C ATOM 841 CG MET A 48 31.259 -12.223 -3.700 1.00 35.21 C ATOM 842 SD MET A 48 32.474 -13.457 -4.202 1.00 11.11 S ATOM 843 CE MET A 48 31.933 -14.874 -3.249 1.00 12.42 C ATOM 0 H MET A 48 28.365 -13.557 -5.897 1.00 5.33 H new ATOM 0 HA MET A 48 29.449 -14.075 -3.400 1.00 33.25 H new ATOM 0 HB2 MET A 48 30.207 -12.637 -5.516 1.00 64.53 H new ATOM 0 HB3 MET A 48 29.538 -11.311 -4.586 1.00 64.53 H new ATOM 0 HG2 MET A 48 31.689 -11.228 -3.814 1.00 35.21 H new ATOM 0 HG3 MET A 48 31.031 -12.352 -2.642 1.00 35.21 H new ATOM 0 HE1 MET A 48 32.796 -15.484 -2.982 1.00 12.42 H new ATOM 0 HE2 MET A 48 31.434 -14.533 -2.342 1.00 12.42 H new ATOM 0 HE3 MET A 48 31.239 -15.468 -3.843 1.00 12.42 H new ATOM 853 N LEU A 49 26.942 -12.007 -3.306 1.00 12.40 N ATOM 854 CA LEU A 49 26.042 -11.275 -2.422 1.00 3.24 C ATOM 855 C LEU A 49 25.504 -12.181 -1.320 1.00 13.31 C ATOM 856 O LEU A 49 25.235 -11.732 -0.206 1.00 44.55 O ATOM 857 CB LEU A 49 24.882 -10.679 -3.220 1.00 53.43 C ATOM 858 CG LEU A 49 24.326 -9.349 -2.708 1.00 72.31 C ATOM 859 CD1 LEU A 49 23.730 -9.521 -1.320 1.00 45.54 C ATOM 860 CD2 LEU A 49 25.414 -8.286 -2.696 1.00 60.45 C ATOM 0 H LEU A 49 26.612 -12.090 -4.268 1.00 12.40 H new ATOM 0 HA LEU A 49 26.608 -10.467 -1.958 1.00 3.24 H new ATOM 0 HB2 LEU A 49 25.210 -10.540 -4.250 1.00 53.43 H new ATOM 0 HB3 LEU A 49 24.070 -11.406 -3.239 1.00 53.43 H new ATOM 0 HG LEU A 49 23.535 -9.022 -3.383 1.00 72.31 H new ATOM 0 HD11 LEU A 49 23.339 -8.565 -0.971 1.00 45.54 H new ATOM 0 HD12 LEU A 49 22.922 -10.251 -1.359 1.00 45.54 H new ATOM 0 HD13 LEU A 49 24.501 -9.870 -0.634 1.00 45.54 H new ATOM 0 HD21 LEU A 49 25.001 -7.347 -2.329 1.00 60.45 H new ATOM 0 HD22 LEU A 49 26.227 -8.605 -2.043 1.00 60.45 H new ATOM 0 HD23 LEU A 49 25.795 -8.144 -3.707 1.00 60.45 H new