USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 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 90:sc= -0.223 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 157:sc= 0.339 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc=-0.00235 USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= -0.381 (180deg=-3.7!) USER MOD Single : A 8 LYS NZ :NH3+ -95:sc=-0.00784 (180deg=-0.0636) 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= -0.126 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= -2.69 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.804 1.947 1.284 1.00 71.44 N ATOM 143 CA LYS A 7 5.266 2.303 -0.024 1.00 52.43 C ATOM 144 C LYS A 7 6.003 3.504 -0.608 1.00 52.23 C ATOM 145 O LYS A 7 6.899 4.062 0.024 1.00 41.30 O ATOM 146 CB LYS A 7 3.770 2.612 0.085 1.00 33.12 C ATOM 147 CG LYS A 7 3.426 3.554 1.226 1.00 24.12 C ATOM 148 CD LYS A 7 2.087 3.205 1.852 1.00 15.23 C ATOM 149 CE LYS A 7 0.953 3.324 0.847 1.00 53.43 C ATOM 150 NZ LYS A 7 -0.354 2.917 1.434 1.00 10.32 N ATOM 0 HA LYS A 7 5.408 1.453 -0.691 1.00 52.43 H new ATOM 0 HB2 LYS A 7 3.429 3.050 -0.853 1.00 33.12 H new ATOM 0 HB3 LYS A 7 3.223 1.678 0.218 1.00 33.12 H new ATOM 0 HG2 LYS A 7 4.207 3.508 1.985 1.00 24.12 H new ATOM 0 HG3 LYS A 7 3.400 4.579 0.857 1.00 24.12 H new ATOM 0 HD2 LYS A 7 2.122 2.189 2.244 1.00 15.23 H new ATOM 0 HD3 LYS A 7 1.896 3.866 2.697 1.00 15.23 H new ATOM 0 HE2 LYS A 7 0.888 4.353 0.494 1.00 53.43 H new ATOM 0 HE3 LYS A 7 1.171 2.702 -0.021 1.00 53.43 H new ATOM 0 HZ1 LYS A 7 -0.852 2.290 0.771 1.00 10.32 H new ATOM 0 HZ2 LYS A 7 -0.191 2.414 2.330 1.00 10.32 H new ATOM 0 HZ3 LYS A 7 -0.933 3.762 1.612 1.00 10.32 H new ATOM 164 N LYS A 8 5.618 3.896 -1.818 1.00 25.44 N ATOM 165 CA LYS A 8 6.240 5.032 -2.487 1.00 42.23 C ATOM 166 C LYS A 8 5.220 5.793 -3.328 1.00 64.20 C ATOM 167 O LYS A 8 4.274 5.207 -3.854 1.00 43.13 O ATOM 168 CB LYS A 8 7.395 4.559 -3.373 1.00 21.33 C ATOM 169 CG LYS A 8 8.222 5.694 -3.952 1.00 0.34 C ATOM 170 CD LYS A 8 9.185 5.196 -5.017 1.00 52.32 C ATOM 171 CE LYS A 8 8.462 4.878 -6.317 1.00 12.42 C ATOM 172 NZ LYS A 8 9.134 3.785 -7.071 1.00 61.34 N ATOM 0 H LYS A 8 4.878 3.444 -2.355 1.00 25.44 H new ATOM 0 HA LYS A 8 6.628 5.704 -1.722 1.00 42.23 H new ATOM 0 HB2 LYS A 8 8.046 3.907 -2.790 1.00 21.33 H new ATOM 0 HB3 LYS A 8 6.993 3.960 -4.190 1.00 21.33 H new ATOM 0 HG2 LYS A 8 7.560 6.445 -4.382 1.00 0.34 H new ATOM 0 HG3 LYS A 8 8.782 6.182 -3.154 1.00 0.34 H new ATOM 0 HD2 LYS A 8 9.949 5.951 -5.200 1.00 52.32 H new ATOM 0 HD3 LYS A 8 9.698 4.304 -4.657 1.00 52.32 H new ATOM 0 HE2 LYS A 8 7.433 4.590 -6.100 1.00 12.42 H new ATOM 0 HE3 LYS A 8 8.418 5.773 -6.937 1.00 12.42 H new ATOM 0 HZ1 LYS A 8 9.781 4.195 -7.775 1.00 61.34 H new ATOM 0 HZ2 LYS A 8 9.673 3.189 -6.411 1.00 61.34 H new ATOM 0 HZ3 LYS A 8 8.418 3.206 -7.555 1.00 61.34 H new ATOM 186 N CYS A 9 5.420 7.101 -3.453 1.00 34.43 N ATOM 187 CA CYS A 9 4.518 7.942 -4.231 1.00 40.50 C ATOM 188 C CYS A 9 4.695 7.692 -5.724 1.00 43.01 C ATOM 189 O CYS A 9 5.755 7.939 -6.299 1.00 1.01 O ATOM 190 CB CYS A 9 4.763 9.418 -3.915 1.00 64.40 C ATOM 191 SG CYS A 9 3.595 10.547 -4.708 1.00 33.11 S ATOM 0 H CYS A 9 6.199 7.601 -3.025 1.00 34.43 H new ATOM 0 HA CYS A 9 3.495 7.685 -3.957 1.00 40.50 H new ATOM 0 HB2 CYS A 9 4.713 9.560 -2.835 1.00 64.40 H new ATOM 0 HB3 CYS A 9 5.774 9.682 -4.225 1.00 64.40 H new ATOM 0 HG CYS A 9 2.572 10.731 -3.928 1.00 33.11 H new ATOM 196 N PRO A 10 3.632 7.189 -6.371 1.00 34.42 N ATOM 197 CA PRO A 10 3.645 6.894 -7.807 1.00 35.12 C ATOM 198 C PRO A 10 3.688 8.157 -8.658 1.00 65.03 C ATOM 199 O PRO A 10 3.815 8.091 -9.881 1.00 51.41 O ATOM 200 CB PRO A 10 2.330 6.144 -8.026 1.00 42.34 C ATOM 201 CG PRO A 10 1.439 6.612 -6.927 1.00 45.14 C ATOM 202 CD PRO A 10 2.336 6.871 -5.749 1.00 54.14 C ATOM 0 HA PRO A 10 4.529 6.326 -8.099 1.00 35.12 H new ATOM 0 HB2 PRO A 10 1.904 6.369 -9.004 1.00 42.34 H new ATOM 0 HB3 PRO A 10 2.478 5.065 -7.983 1.00 42.34 H new ATOM 0 HG2 PRO A 10 0.904 7.517 -7.217 1.00 45.14 H new ATOM 0 HG3 PRO A 10 0.687 5.860 -6.687 1.00 45.14 H new ATOM 0 HD2 PRO A 10 1.970 7.697 -5.139 1.00 54.14 H new ATOM 0 HD3 PRO A 10 2.406 6.000 -5.098 1.00 54.14 H new ATOM 210 N LYS A 11 3.581 9.310 -8.005 1.00 12.30 N ATOM 211 CA LYS A 11 3.609 10.590 -8.701 1.00 64.11 C ATOM 212 C LYS A 11 5.017 11.177 -8.705 1.00 42.05 C ATOM 213 O LYS A 11 5.496 11.657 -9.733 1.00 10.05 O ATOM 214 CB LYS A 11 2.638 11.573 -8.044 1.00 11.55 C ATOM 215 CG LYS A 11 1.408 11.869 -8.886 1.00 22.42 C ATOM 216 CD LYS A 11 0.611 10.608 -9.170 1.00 54.03 C ATOM 217 CE LYS A 11 -0.830 10.931 -9.537 1.00 74.34 C ATOM 218 NZ LYS A 11 -1.034 10.958 -11.013 1.00 33.11 N ATOM 0 H LYS A 11 3.474 9.383 -6.993 1.00 12.30 H new ATOM 0 HA LYS A 11 3.302 10.420 -9.733 1.00 64.11 H new ATOM 0 HB2 LYS A 11 2.321 11.169 -7.082 1.00 11.55 H new ATOM 0 HB3 LYS A 11 3.162 12.507 -7.841 1.00 11.55 H new ATOM 0 HG2 LYS A 11 0.776 12.591 -8.368 1.00 22.42 H new ATOM 0 HG3 LYS A 11 1.712 12.328 -9.827 1.00 22.42 H new ATOM 0 HD2 LYS A 11 1.080 10.055 -9.984 1.00 54.03 H new ATOM 0 HD3 LYS A 11 0.628 9.960 -8.294 1.00 54.03 H new ATOM 0 HE2 LYS A 11 -1.493 10.189 -9.092 1.00 74.34 H new ATOM 0 HE3 LYS A 11 -1.104 11.898 -9.115 1.00 74.34 H new ATOM 0 HZ1 LYS A 11 -2.028 11.181 -11.222 1.00 33.11 H new ATOM 0 HZ2 LYS A 11 -0.420 11.683 -11.435 1.00 33.11 H new ATOM 0 HZ3 LYS A 11 -0.797 10.028 -11.413 1.00 33.11 H new ATOM 232 N CYS A 12 5.674 11.134 -7.552 1.00 22.13 N ATOM 233 CA CYS A 12 7.028 11.661 -7.423 1.00 12.51 C ATOM 234 C CYS A 12 8.042 10.529 -7.297 1.00 72.42 C ATOM 235 O CYS A 12 8.982 10.433 -8.086 1.00 73.02 O ATOM 236 CB CYS A 12 7.124 12.586 -6.209 1.00 14.11 C ATOM 237 SG CYS A 12 5.727 13.719 -6.031 1.00 1.00 S ATOM 0 H CYS A 12 5.291 10.740 -6.693 1.00 22.13 H new ATOM 0 HA CYS A 12 7.257 12.231 -8.323 1.00 12.51 H new ATOM 0 HB2 CYS A 12 7.202 11.978 -5.308 1.00 14.11 H new ATOM 0 HB3 CYS A 12 8.043 13.168 -6.281 1.00 14.11 H new ATOM 0 HG CYS A 12 5.899 14.458 -4.975 1.00 1.00 H new ATOM 242 N GLY A 13 7.847 9.674 -6.298 1.00 53.21 N ATOM 243 CA GLY A 13 8.753 8.560 -6.086 1.00 65.11 C ATOM 244 C GLY A 13 9.398 8.592 -4.715 1.00 72.21 C ATOM 245 O GLY A 13 10.498 8.070 -4.526 1.00 74.23 O ATOM 0 H GLY A 13 7.077 9.733 -5.631 1.00 53.21 H new ATOM 0 HA2 GLY A 13 8.208 7.624 -6.206 1.00 65.11 H new ATOM 0 HA3 GLY A 13 9.530 8.577 -6.850 1.00 65.11 H new ATOM 249 N LEU A 14 8.716 9.207 -3.755 1.00 75.10 N ATOM 250 CA LEU A 14 9.230 9.305 -2.393 1.00 70.44 C ATOM 251 C LEU A 14 8.764 8.124 -1.549 1.00 14.05 C ATOM 252 O LEU A 14 7.585 7.772 -1.553 1.00 55.32 O ATOM 253 CB LEU A 14 8.778 10.618 -1.751 1.00 52.04 C ATOM 254 CG LEU A 14 8.738 10.637 -0.223 1.00 13.35 C ATOM 255 CD1 LEU A 14 10.129 10.411 0.350 1.00 51.41 C ATOM 256 CD2 LEU A 14 8.161 11.953 0.279 1.00 74.01 C ATOM 0 H LEU A 14 7.806 9.645 -3.894 1.00 75.10 H new ATOM 0 HA LEU A 14 10.319 9.286 -2.438 1.00 70.44 H new ATOM 0 HB2 LEU A 14 9.444 11.412 -2.087 1.00 52.04 H new ATOM 0 HB3 LEU A 14 7.782 10.858 -2.124 1.00 52.04 H new ATOM 0 HG LEU A 14 8.092 9.827 0.114 1.00 13.35 H new ATOM 0 HD11 LEU A 14 10.081 10.428 1.439 1.00 51.41 H new ATOM 0 HD12 LEU A 14 10.506 9.444 0.018 1.00 51.41 H new ATOM 0 HD13 LEU A 14 10.798 11.199 0.004 1.00 51.41 H new ATOM 0 HD21 LEU A 14 8.140 11.949 1.369 1.00 74.01 H new ATOM 0 HD22 LEU A 14 8.782 12.779 -0.069 1.00 74.01 H new ATOM 0 HD23 LEU A 14 7.147 12.075 -0.103 1.00 74.01 H new ATOM 268 N TYR A 15 9.698 7.519 -0.822 1.00 52.31 N ATOM 269 CA TYR A 15 9.382 6.378 0.029 1.00 72.42 C ATOM 270 C TYR A 15 8.871 6.837 1.391 1.00 61.44 C ATOM 271 O TYR A 15 9.336 7.838 1.936 1.00 14.22 O ATOM 272 CB TYR A 15 10.617 5.492 0.208 1.00 62.13 C ATOM 273 CG TYR A 15 10.820 4.501 -0.917 1.00 33.04 C ATOM 274 CD1 TYR A 15 11.535 4.849 -2.056 1.00 4.14 C ATOM 275 CD2 TYR A 15 10.297 3.216 -0.838 1.00 51.02 C ATOM 276 CE1 TYR A 15 11.722 3.947 -3.085 1.00 5.03 C ATOM 277 CE2 TYR A 15 10.480 2.307 -1.862 1.00 52.00 C ATOM 278 CZ TYR A 15 11.193 2.677 -2.984 1.00 22.23 C ATOM 279 OH TYR A 15 11.378 1.776 -4.007 1.00 32.14 O ATOM 0 H TYR A 15 10.679 7.800 -0.805 1.00 52.31 H new ATOM 0 HA TYR A 15 8.595 5.802 -0.458 1.00 72.42 H new ATOM 0 HB2 TYR A 15 11.500 6.126 0.286 1.00 62.13 H new ATOM 0 HB3 TYR A 15 10.530 4.948 1.149 1.00 62.13 H new ATOM 0 HD1 TYR A 15 11.952 5.842 -2.138 1.00 4.14 H new ATOM 0 HD2 TYR A 15 9.738 2.923 0.039 1.00 51.02 H new ATOM 0 HE1 TYR A 15 12.280 4.234 -3.964 1.00 5.03 H new ATOM 0 HE2 TYR A 15 10.067 1.312 -1.785 1.00 52.00 H new ATOM 0 HH TYR A 15 10.944 0.928 -3.778 1.00 32.14 H new ATOM 289 N THR A 16 7.909 6.098 1.935 1.00 50.14 N ATOM 290 CA THR A 16 7.333 6.429 3.231 1.00 54.45 C ATOM 291 C THR A 16 6.339 5.363 3.679 1.00 54.31 C ATOM 292 O THR A 16 6.043 4.424 2.938 1.00 32.34 O ATOM 293 CB THR A 16 6.622 7.794 3.199 1.00 43.40 C ATOM 294 OG1 THR A 16 6.199 8.159 4.517 1.00 52.31 O ATOM 295 CG2 THR A 16 5.420 7.758 2.267 1.00 41.11 C ATOM 0 H THR A 16 7.513 5.266 1.497 1.00 50.14 H new ATOM 0 HA THR A 16 8.159 6.475 3.941 1.00 54.45 H new ATOM 0 HB THR A 16 7.328 8.536 2.827 1.00 43.40 H new ATOM 0 HG1 THR A 16 5.749 9.029 4.487 1.00 52.31 H new ATOM 0 HG21 THR A 16 4.934 8.734 2.262 1.00 41.11 H new ATOM 0 HG22 THR A 16 5.749 7.511 1.258 1.00 41.11 H new ATOM 0 HG23 THR A 16 4.714 7.003 2.613 1.00 41.11 H new ATOM 303 N LEU A 17 5.826 5.512 4.895 1.00 41.40 N ATOM 304 CA LEU A 17 4.863 4.562 5.442 1.00 33.40 C ATOM 305 C LEU A 17 3.605 5.277 5.925 1.00 64.33 C ATOM 306 O LEU A 17 2.731 4.670 6.544 1.00 3.34 O ATOM 307 CB LEU A 17 5.490 3.776 6.594 1.00 25.45 C ATOM 308 CG LEU A 17 6.692 2.901 6.235 1.00 64.11 C ATOM 309 CD1 LEU A 17 7.807 3.079 7.254 1.00 4.42 C ATOM 310 CD2 LEU A 17 6.279 1.440 6.142 1.00 34.52 C ATOM 0 H LEU A 17 6.061 6.282 5.522 1.00 41.40 H new ATOM 0 HA LEU A 17 4.583 3.870 4.648 1.00 33.40 H new ATOM 0 HB2 LEU A 17 5.798 4.483 7.364 1.00 25.45 H new ATOM 0 HB3 LEU A 17 4.722 3.140 7.034 1.00 25.45 H new ATOM 0 HG LEU A 17 7.067 3.214 5.261 1.00 64.11 H new ATOM 0 HD11 LEU A 17 8.653 2.448 6.981 1.00 4.42 H new ATOM 0 HD12 LEU A 17 8.122 4.122 7.270 1.00 4.42 H new ATOM 0 HD13 LEU A 17 7.446 2.794 8.242 1.00 4.42 H new ATOM 0 HD21 LEU A 17 7.147 0.832 5.886 1.00 34.52 H new ATOM 0 HD22 LEU A 17 5.878 1.114 7.101 1.00 34.52 H new ATOM 0 HD23 LEU A 17 5.516 1.326 5.372 1.00 34.52 H new ATOM 322 N LYS A 18 3.519 6.571 5.635 1.00 3.43 N ATOM 323 CA LYS A 18 2.368 7.370 6.037 1.00 45.34 C ATOM 324 C LYS A 18 1.229 7.229 5.030 1.00 73.41 C ATOM 325 O LYS A 18 0.166 7.824 5.195 1.00 3.31 O ATOM 326 CB LYS A 18 2.763 8.843 6.169 1.00 14.53 C ATOM 327 CG LYS A 18 3.693 9.118 7.339 1.00 64.32 C ATOM 328 CD LYS A 18 3.293 10.380 8.085 1.00 40.23 C ATOM 329 CE LYS A 18 2.063 10.149 8.950 1.00 65.03 C ATOM 330 NZ LYS A 18 1.919 11.195 9.999 1.00 52.33 N ATOM 0 H LYS A 18 4.233 7.089 5.123 1.00 3.43 H new ATOM 0 HA LYS A 18 2.024 7.003 7.004 1.00 45.34 H new ATOM 0 HB2 LYS A 18 3.247 9.165 5.247 1.00 14.53 H new ATOM 0 HB3 LYS A 18 1.861 9.444 6.283 1.00 14.53 H new ATOM 0 HG2 LYS A 18 3.679 8.270 8.023 1.00 64.32 H new ATOM 0 HG3 LYS A 18 4.716 9.218 6.976 1.00 64.32 H new ATOM 0 HD2 LYS A 18 4.122 10.713 8.710 1.00 40.23 H new ATOM 0 HD3 LYS A 18 3.092 11.178 7.371 1.00 40.23 H new ATOM 0 HE2 LYS A 18 1.173 10.141 8.321 1.00 65.03 H new ATOM 0 HE3 LYS A 18 2.129 9.168 9.421 1.00 65.03 H new ATOM 0 HZ1 LYS A 18 1.069 11.002 10.567 1.00 52.33 H new ATOM 0 HZ2 LYS A 18 2.757 11.186 10.615 1.00 52.33 H new ATOM 0 HZ3 LYS A 18 1.830 12.128 9.549 1.00 52.33 H new ATOM 344 N GLU A 19 1.462 6.435 3.989 1.00 33.25 N ATOM 345 CA GLU A 19 0.456 6.215 2.958 1.00 43.05 C ATOM 346 C GLU A 19 0.127 7.516 2.231 1.00 1.41 C ATOM 347 O GLU A 19 -0.831 7.585 1.461 1.00 1.44 O ATOM 348 CB GLU A 19 -0.817 5.625 3.571 1.00 24.43 C ATOM 349 CG GLU A 19 -0.574 4.359 4.375 1.00 64.01 C ATOM 350 CD GLU A 19 -1.629 3.300 4.127 1.00 42.21 C ATOM 351 OE1 GLU A 19 -2.822 3.659 4.039 1.00 14.24 O ATOM 352 OE2 GLU A 19 -1.262 2.111 4.020 1.00 41.40 O ATOM 0 H GLU A 19 2.338 5.934 3.838 1.00 33.25 H new ATOM 0 HA GLU A 19 0.864 5.508 2.236 1.00 43.05 H new ATOM 0 HB2 GLU A 19 -1.280 6.372 4.216 1.00 24.43 H new ATOM 0 HB3 GLU A 19 -1.528 5.408 2.773 1.00 24.43 H new ATOM 0 HG2 GLU A 19 0.407 3.956 4.123 1.00 64.01 H new ATOM 0 HG3 GLU A 19 -0.554 4.605 5.437 1.00 64.01 H new ATOM 359 N ILE A 20 0.928 8.546 2.484 1.00 60.43 N ATOM 360 CA ILE A 20 0.724 9.845 1.855 1.00 42.22 C ATOM 361 C ILE A 20 2.055 10.523 1.549 1.00 44.05 C ATOM 362 O ILE A 20 3.018 10.391 2.304 1.00 64.50 O ATOM 363 CB ILE A 20 -0.120 10.775 2.746 1.00 11.20 C ATOM 364 CG1 ILE A 20 -1.470 10.127 3.063 1.00 12.20 C ATOM 365 CG2 ILE A 20 -0.320 12.122 2.067 1.00 20.03 C ATOM 366 CD1 ILE A 20 -2.378 10.002 1.860 1.00 64.11 C ATOM 0 H ILE A 20 1.724 8.506 3.120 1.00 60.43 H new ATOM 0 HA ILE A 20 0.189 9.664 0.923 1.00 42.22 H new ATOM 0 HB ILE A 20 0.413 10.938 3.683 1.00 11.20 H new ATOM 0 HG12 ILE A 20 -1.298 9.136 3.483 1.00 12.20 H new ATOM 0 HG13 ILE A 20 -1.975 10.715 3.830 1.00 12.20 H new ATOM 0 HG21 ILE A 20 -0.918 12.768 2.709 1.00 20.03 H new ATOM 0 HG22 ILE A 20 0.650 12.586 1.887 1.00 20.03 H new ATOM 0 HG23 ILE A 20 -0.835 11.978 1.117 1.00 20.03 H new ATOM 0 HD11 ILE A 20 -3.316 9.534 2.159 1.00 64.11 H new ATOM 0 HD12 ILE A 20 -2.580 10.992 1.452 1.00 64.11 H new ATOM 0 HD13 ILE A 20 -1.893 9.389 1.100 1.00 64.11 H new ATOM 378 N CYS A 21 2.099 11.250 0.438 1.00 44.02 N ATOM 379 CA CYS A 21 3.312 11.951 0.031 1.00 23.45 C ATOM 380 C CYS A 21 3.348 13.360 0.614 1.00 40.04 C ATOM 381 O CYS A 21 2.567 14.234 0.236 1.00 12.34 O ATOM 382 CB CYS A 21 3.402 12.015 -1.495 1.00 14.42 C ATOM 383 SG CYS A 21 4.867 12.877 -2.112 1.00 44.31 S ATOM 0 H CYS A 21 1.310 11.369 -0.197 1.00 44.02 H new ATOM 0 HA CYS A 21 4.168 11.397 0.415 1.00 23.45 H new ATOM 0 HB2 CYS A 21 3.397 11.000 -1.892 1.00 14.42 H new ATOM 0 HB3 CYS A 21 2.512 12.512 -1.880 1.00 14.42 H new ATOM 0 HG CYS A 21 5.130 12.475 -3.320 1.00 44.31 H new ATOM 388 N PRO A 22 4.273 13.586 1.558 1.00 24.02 N ATOM 389 CA PRO A 22 4.432 14.887 2.215 1.00 65.24 C ATOM 390 C PRO A 22 4.992 15.948 1.273 1.00 3.31 C ATOM 391 O PRO A 22 5.074 17.125 1.624 1.00 55.01 O ATOM 392 CB PRO A 22 5.425 14.597 3.343 1.00 72.32 C ATOM 393 CG PRO A 22 6.197 13.412 2.872 1.00 54.41 C ATOM 394 CD PRO A 22 5.237 12.590 2.056 1.00 42.41 C ATOM 0 HA PRO A 22 3.479 15.287 2.560 1.00 65.24 H new ATOM 0 HB2 PRO A 22 6.079 15.450 3.523 1.00 72.32 H new ATOM 0 HB3 PRO A 22 4.910 14.387 4.280 1.00 72.32 H new ATOM 0 HG2 PRO A 22 7.055 13.718 2.274 1.00 54.41 H new ATOM 0 HG3 PRO A 22 6.584 12.838 3.714 1.00 54.41 H new ATOM 0 HD2 PRO A 22 5.742 12.076 1.238 1.00 42.41 H new ATOM 0 HD3 PRO A 22 4.749 11.825 2.660 1.00 42.41 H new ATOM 402 N LYS A 23 5.375 15.524 0.073 1.00 45.31 N ATOM 403 CA LYS A 23 5.924 16.437 -0.922 1.00 23.41 C ATOM 404 C LYS A 23 4.810 17.152 -1.680 1.00 20.40 C ATOM 405 O LYS A 23 4.709 18.379 -1.643 1.00 74.54 O ATOM 406 CB LYS A 23 6.818 15.676 -1.905 1.00 14.42 C ATOM 407 CG LYS A 23 8.199 16.287 -2.070 1.00 55.10 C ATOM 408 CD LYS A 23 8.997 16.218 -0.778 1.00 2.11 C ATOM 409 CE LYS A 23 9.934 17.408 -0.639 1.00 63.23 C ATOM 410 NZ LYS A 23 11.199 17.040 0.056 1.00 14.55 N ATOM 0 H LYS A 23 5.315 14.553 -0.234 1.00 45.31 H new ATOM 0 HA LYS A 23 6.522 17.185 -0.401 1.00 23.41 H new ATOM 0 HB2 LYS A 23 6.924 14.646 -1.564 1.00 14.42 H new ATOM 0 HB3 LYS A 23 6.327 15.641 -2.877 1.00 14.42 H new ATOM 0 HG2 LYS A 23 8.738 15.763 -2.860 1.00 55.10 H new ATOM 0 HG3 LYS A 23 8.103 17.326 -2.384 1.00 55.10 H new ATOM 0 HD2 LYS A 23 8.315 16.189 0.072 1.00 2.11 H new ATOM 0 HD3 LYS A 23 9.574 15.294 -0.754 1.00 2.11 H new ATOM 0 HE2 LYS A 23 10.165 17.806 -1.627 1.00 63.23 H new ATOM 0 HE3 LYS A 23 9.433 18.202 -0.085 1.00 63.23 H new ATOM 0 HZ1 LYS A 23 11.810 17.878 0.131 1.00 14.55 H new ATOM 0 HZ2 LYS A 23 10.981 16.684 1.009 1.00 14.55 H new ATOM 0 HZ3 LYS A 23 11.690 16.300 -0.486 1.00 14.55 H new ATOM 424 N CYS A 24 3.977 16.377 -2.365 1.00 41.13 N ATOM 425 CA CYS A 24 2.869 16.936 -3.131 1.00 71.52 C ATOM 426 C CYS A 24 1.555 16.794 -2.371 1.00 3.20 C ATOM 427 O CYS A 24 0.691 17.667 -2.435 1.00 11.11 O ATOM 428 CB CYS A 24 2.762 16.244 -4.492 1.00 21.32 C ATOM 429 SG CYS A 24 2.405 14.475 -4.394 1.00 14.24 S ATOM 0 H CYS A 24 4.048 15.360 -2.406 1.00 41.13 H new ATOM 0 HA CYS A 24 3.066 17.997 -3.285 1.00 71.52 H new ATOM 0 HB2 CYS A 24 1.979 16.730 -5.074 1.00 21.32 H new ATOM 0 HB3 CYS A 24 3.697 16.386 -5.034 1.00 21.32 H new ATOM 0 HG CYS A 24 3.273 13.899 -3.616 1.00 14.24 H new ATOM 434 N GLY A 25 1.410 15.685 -1.650 1.00 62.13 N ATOM 435 CA GLY A 25 0.198 15.448 -0.889 1.00 4.32 C ATOM 436 C GLY A 25 -0.685 14.389 -1.519 1.00 63.44 C ATOM 437 O GLY A 25 -1.904 14.414 -1.359 1.00 51.12 O ATOM 0 H GLY A 25 2.111 14.947 -1.580 1.00 62.13 H new ATOM 0 HA2 GLY A 25 0.462 15.141 0.123 1.00 4.32 H new ATOM 0 HA3 GLY A 25 -0.362 16.379 -0.804 1.00 4.32 H new ATOM 441 N GLU A 26 -0.067 13.457 -2.239 1.00 32.25 N ATOM 442 CA GLU A 26 -0.805 12.387 -2.897 1.00 50.41 C ATOM 443 C GLU A 26 -0.526 11.043 -2.230 1.00 54.04 C ATOM 444 O GLU A 26 0.614 10.735 -1.882 1.00 72.02 O ATOM 445 CB GLU A 26 -0.437 12.319 -4.380 1.00 20.42 C ATOM 446 CG GLU A 26 -0.994 11.097 -5.092 1.00 11.51 C ATOM 447 CD GLU A 26 -2.461 10.862 -4.784 1.00 23.51 C ATOM 448 OE1 GLU A 26 -3.214 11.855 -4.696 1.00 61.32 O ATOM 449 OE2 GLU A 26 -2.854 9.688 -4.631 1.00 73.32 O ATOM 0 H GLU A 26 0.943 13.422 -2.381 1.00 32.25 H new ATOM 0 HA GLU A 26 -1.869 12.605 -2.804 1.00 50.41 H new ATOM 0 HB2 GLU A 26 -0.803 13.217 -4.878 1.00 20.42 H new ATOM 0 HB3 GLU A 26 0.649 12.321 -4.476 1.00 20.42 H new ATOM 0 HG2 GLU A 26 -0.867 11.218 -6.168 1.00 11.51 H new ATOM 0 HG3 GLU A 26 -0.420 10.218 -4.800 1.00 11.51 H new ATOM 456 N LYS A 27 -1.576 10.247 -2.055 1.00 72.53 N ATOM 457 CA LYS A 27 -1.446 8.935 -1.432 1.00 31.42 C ATOM 458 C LYS A 27 -0.329 8.128 -2.088 1.00 62.22 C ATOM 459 O LYS A 27 -0.133 8.193 -3.302 1.00 71.22 O ATOM 460 CB LYS A 27 -2.767 8.169 -1.528 1.00 11.04 C ATOM 461 CG LYS A 27 -2.652 6.707 -1.130 1.00 64.25 C ATOM 462 CD LYS A 27 -3.973 6.165 -0.609 1.00 44.22 C ATOM 463 CE LYS A 27 -4.903 5.776 -1.748 1.00 61.11 C ATOM 464 NZ LYS A 27 -6.152 5.138 -1.250 1.00 52.41 N ATOM 0 H LYS A 27 -2.526 10.488 -2.336 1.00 72.53 H new ATOM 0 HA LYS A 27 -1.194 9.083 -0.382 1.00 31.42 H new ATOM 0 HB2 LYS A 27 -3.506 8.654 -0.890 1.00 11.04 H new ATOM 0 HB3 LYS A 27 -3.140 8.230 -2.550 1.00 11.04 H new ATOM 0 HG2 LYS A 27 -2.330 6.119 -1.990 1.00 64.25 H new ATOM 0 HG3 LYS A 27 -1.885 6.597 -0.364 1.00 64.25 H new ATOM 0 HD2 LYS A 27 -3.787 5.297 0.023 1.00 44.22 H new ATOM 0 HD3 LYS A 27 -4.455 6.917 0.015 1.00 44.22 H new ATOM 0 HE2 LYS A 27 -5.155 6.662 -2.330 1.00 61.11 H new ATOM 0 HE3 LYS A 27 -4.387 5.090 -2.420 1.00 61.11 H new ATOM 0 HZ1 LYS A 27 -6.759 4.888 -2.056 1.00 52.41 H new ATOM 0 HZ2 LYS A 27 -5.913 4.278 -0.716 1.00 52.41 H new ATOM 0 HZ3 LYS A 27 -6.657 5.802 -0.629 1.00 52.41 H new ATOM 478 N THR A 28 0.399 7.366 -1.277 1.00 63.23 N ATOM 479 CA THR A 28 1.495 6.547 -1.779 1.00 21.31 C ATOM 480 C THR A 28 1.016 5.143 -2.130 1.00 1.15 C ATOM 481 O THR A 28 -0.026 4.695 -1.651 1.00 72.33 O ATOM 482 CB THR A 28 2.638 6.445 -0.751 1.00 4.40 C ATOM 483 OG1 THR A 28 2.102 6.448 0.578 1.00 61.25 O ATOM 484 CG2 THR A 28 3.615 7.600 -0.911 1.00 3.41 C ATOM 0 H THR A 28 0.249 7.299 -0.270 1.00 63.23 H new ATOM 0 HA THR A 28 1.868 7.036 -2.679 1.00 21.31 H new ATOM 0 HB THR A 28 3.172 5.511 -0.926 1.00 4.40 H new ATOM 0 HG1 THR A 28 2.804 6.701 1.213 1.00 61.25 H new ATOM 0 HG21 THR A 28 4.413 7.506 -0.174 1.00 3.41 H new ATOM 0 HG22 THR A 28 4.042 7.579 -1.914 1.00 3.41 H new ATOM 0 HG23 THR A 28 3.091 8.544 -0.760 1.00 3.41 H new ATOM 492 N VAL A 29 1.783 4.453 -2.968 1.00 21.30 N ATOM 493 CA VAL A 29 1.438 3.098 -3.381 1.00 44.11 C ATOM 494 C VAL A 29 2.658 2.186 -3.352 1.00 21.14 C ATOM 495 O VAL A 29 3.794 2.648 -3.470 1.00 30.10 O ATOM 496 CB VAL A 29 0.832 3.081 -4.798 1.00 31.02 C ATOM 497 CG1 VAL A 29 -0.336 4.050 -4.892 1.00 12.45 C ATOM 498 CG2 VAL A 29 1.894 3.412 -5.836 1.00 12.13 C ATOM 0 H VAL A 29 2.648 4.810 -3.374 1.00 21.30 H new ATOM 0 HA VAL A 29 0.697 2.730 -2.671 1.00 44.11 H new ATOM 0 HB VAL A 29 0.458 2.078 -5.001 1.00 31.02 H new ATOM 0 HG11 VAL A 29 -0.750 4.024 -5.900 1.00 12.45 H new ATOM 0 HG12 VAL A 29 -1.106 3.763 -4.176 1.00 12.45 H new ATOM 0 HG13 VAL A 29 0.010 5.059 -4.668 1.00 12.45 H new ATOM 0 HG21 VAL A 29 1.448 3.395 -6.831 1.00 12.13 H new ATOM 0 HG22 VAL A 29 2.301 4.404 -5.637 1.00 12.13 H new ATOM 0 HG23 VAL A 29 2.695 2.674 -5.785 1.00 12.13 H new ATOM 508 N ILE A 30 2.418 0.889 -3.194 1.00 42.35 N ATOM 509 CA ILE A 30 3.498 -0.089 -3.150 1.00 25.12 C ATOM 510 C ILE A 30 4.247 -0.139 -4.477 1.00 64.41 C ATOM 511 O ILE A 30 3.713 -0.555 -5.505 1.00 43.33 O ATOM 512 CB ILE A 30 2.970 -1.496 -2.817 1.00 64.43 C ATOM 513 CG1 ILE A 30 2.051 -1.444 -1.596 1.00 53.41 C ATOM 514 CG2 ILE A 30 4.129 -2.453 -2.575 1.00 11.43 C ATOM 515 CD1 ILE A 30 2.708 -0.851 -0.369 1.00 60.20 C ATOM 0 H ILE A 30 1.484 0.491 -3.094 1.00 42.35 H new ATOM 0 HA ILE A 30 4.181 0.229 -2.362 1.00 25.12 H new ATOM 0 HB ILE A 30 2.393 -1.862 -3.666 1.00 64.43 H new ATOM 0 HG12 ILE A 30 1.165 -0.858 -1.843 1.00 53.41 H new ATOM 0 HG13 ILE A 30 1.711 -2.453 -1.364 1.00 53.41 H new ATOM 0 HG21 ILE A 30 3.740 -3.444 -2.341 1.00 11.43 H new ATOM 0 HG22 ILE A 30 4.748 -2.509 -3.471 1.00 11.43 H new ATOM 0 HG23 ILE A 30 4.730 -2.093 -1.740 1.00 11.43 H new ATOM 0 HD11 ILE A 30 1.998 -0.846 0.458 1.00 60.20 H new ATOM 0 HD12 ILE A 30 3.577 -1.449 -0.097 1.00 60.20 H new ATOM 0 HD13 ILE A 30 3.023 0.170 -0.583 1.00 60.20 H new ATOM 527 N PRO A 31 5.517 0.292 -4.457 1.00 63.23 N ATOM 528 CA PRO A 31 6.369 0.304 -5.651 1.00 54.34 C ATOM 529 C PRO A 31 6.750 -1.102 -6.104 1.00 32.21 C ATOM 530 O PRO A 31 6.235 -2.094 -5.587 1.00 62.01 O ATOM 531 CB PRO A 31 7.610 1.073 -5.193 1.00 64.23 C ATOM 532 CG PRO A 31 7.653 0.880 -3.717 1.00 33.32 C ATOM 533 CD PRO A 31 6.219 0.801 -3.268 1.00 30.34 C ATOM 0 HA PRO A 31 5.865 0.752 -6.507 1.00 54.34 H new ATOM 0 HB2 PRO A 31 8.512 0.688 -5.669 1.00 64.23 H new ATOM 0 HB3 PRO A 31 7.539 2.129 -5.452 1.00 64.23 H new ATOM 0 HG2 PRO A 31 8.194 -0.030 -3.458 1.00 33.32 H new ATOM 0 HG3 PRO A 31 8.169 1.707 -3.230 1.00 33.32 H new ATOM 0 HD2 PRO A 31 6.101 0.133 -2.415 1.00 30.34 H new ATOM 0 HD3 PRO A 31 5.839 1.776 -2.964 1.00 30.34 H new ATOM 714 N TRP A 42 18.250 -10.550 -18.105 1.00 43.04 N ATOM 715 CA TRP A 42 19.702 -10.620 -17.982 1.00 40.24 C ATOM 716 C TRP A 42 20.105 -11.261 -16.659 1.00 13.11 C ATOM 717 O TRP A 42 21.199 -11.809 -16.532 1.00 23.13 O ATOM 718 CB TRP A 42 20.311 -9.223 -18.093 1.00 2.22 C ATOM 719 CG TRP A 42 20.375 -8.712 -19.501 1.00 3.01 C ATOM 720 CD1 TRP A 42 19.324 -8.309 -20.274 1.00 63.32 C ATOM 721 CD2 TRP A 42 21.550 -8.552 -20.303 1.00 35.30 C ATOM 722 NE1 TRP A 42 19.776 -7.909 -21.510 1.00 11.44 N ATOM 723 CE2 TRP A 42 21.138 -8.047 -21.552 1.00 10.44 C ATOM 724 CE3 TRP A 42 22.911 -8.785 -20.086 1.00 63.31 C ATOM 725 CZ2 TRP A 42 22.038 -7.773 -22.577 1.00 5.44 C ATOM 726 CZ3 TRP A 42 23.803 -8.512 -21.106 1.00 23.30 C ATOM 727 CH2 TRP A 42 23.364 -8.009 -22.338 1.00 71.21 C ATOM 0 HA TRP A 42 20.082 -11.239 -18.795 1.00 40.24 H new ATOM 0 HB2 TRP A 42 19.725 -8.530 -17.489 1.00 2.22 H new ATOM 0 HB3 TRP A 42 21.317 -9.239 -17.674 1.00 2.22 H new ATOM 0 HD1 TRP A 42 18.290 -8.305 -19.961 1.00 63.32 H new ATOM 0 HE1 TRP A 42 19.191 -7.565 -22.272 1.00 11.44 H new ATOM 0 HE3 TRP A 42 23.259 -9.171 -19.139 1.00 63.31 H new ATOM 0 HZ2 TRP A 42 21.701 -7.387 -23.528 1.00 5.44 H new ATOM 0 HZ3 TRP A 42 24.857 -8.690 -20.951 1.00 23.30 H new ATOM 0 HH2 TRP A 42 24.087 -7.804 -23.114 1.00 71.21 H new ATOM 738 N GLY A 43 19.214 -11.189 -15.675 1.00 54.33 N ATOM 739 CA GLY A 43 19.497 -11.767 -14.374 1.00 53.34 C ATOM 740 C GLY A 43 20.596 -11.026 -13.637 1.00 72.35 C ATOM 741 O GLY A 43 20.325 -10.118 -12.852 1.00 14.40 O ATOM 0 H GLY A 43 18.301 -10.741 -15.755 1.00 54.33 H new ATOM 0 HA2 GLY A 43 18.589 -11.758 -13.771 1.00 53.34 H new ATOM 0 HA3 GLY A 43 19.787 -12.810 -14.499 1.00 53.34 H new ATOM 745 N LYS A 44 21.841 -11.416 -13.890 1.00 65.33 N ATOM 746 CA LYS A 44 22.986 -10.784 -13.246 1.00 4.32 C ATOM 747 C LYS A 44 22.933 -9.268 -13.408 1.00 34.51 C ATOM 748 O LYS A 44 23.391 -8.525 -12.539 1.00 41.21 O ATOM 749 CB LYS A 44 24.292 -11.325 -13.833 1.00 53.34 C ATOM 750 CG LYS A 44 24.567 -12.774 -13.469 1.00 64.21 C ATOM 751 CD LYS A 44 25.231 -12.889 -12.107 1.00 54.55 C ATOM 752 CE LYS A 44 26.741 -12.745 -12.207 1.00 41.24 C ATOM 753 NZ LYS A 44 27.420 -13.118 -10.936 1.00 53.02 N ATOM 0 H LYS A 44 22.082 -12.167 -14.537 1.00 65.33 H new ATOM 0 HA LYS A 44 22.948 -11.020 -12.183 1.00 4.32 H new ATOM 0 HB2 LYS A 44 24.259 -11.232 -14.918 1.00 53.34 H new ATOM 0 HB3 LYS A 44 25.120 -10.708 -13.485 1.00 53.34 H new ATOM 0 HG2 LYS A 44 23.632 -13.334 -13.468 1.00 64.21 H new ATOM 0 HG3 LYS A 44 25.208 -13.225 -14.227 1.00 64.21 H new ATOM 0 HD2 LYS A 44 24.835 -12.121 -11.442 1.00 54.55 H new ATOM 0 HD3 LYS A 44 24.985 -13.853 -11.662 1.00 54.55 H new ATOM 0 HE2 LYS A 44 27.113 -13.374 -13.015 1.00 41.24 H new ATOM 0 HE3 LYS A 44 26.991 -11.716 -12.464 1.00 41.24 H new ATOM 0 HZ1 LYS A 44 28.448 -13.006 -11.046 1.00 53.02 H new ATOM 0 HZ2 LYS A 44 27.084 -12.501 -10.169 1.00 53.02 H new ATOM 0 HZ3 LYS A 44 27.202 -14.108 -10.704 1.00 53.02 H new ATOM 767 N TYR A 45 22.373 -8.816 -14.524 1.00 35.12 N ATOM 768 CA TYR A 45 22.262 -7.389 -14.800 1.00 11.20 C ATOM 769 C TYR A 45 21.118 -6.768 -14.003 1.00 22.51 C ATOM 770 O TYR A 45 21.191 -5.609 -13.592 1.00 54.05 O ATOM 771 CB TYR A 45 22.044 -7.153 -16.296 1.00 2.24 C ATOM 772 CG TYR A 45 22.471 -5.779 -16.760 1.00 11.11 C ATOM 773 CD1 TYR A 45 21.719 -4.653 -16.446 1.00 22.52 C ATOM 774 CD2 TYR A 45 23.625 -5.606 -17.514 1.00 33.53 C ATOM 775 CE1 TYR A 45 22.106 -3.395 -16.869 1.00 54.53 C ATOM 776 CE2 TYR A 45 24.020 -4.353 -17.939 1.00 60.15 C ATOM 777 CZ TYR A 45 23.257 -3.250 -17.615 1.00 52.01 C ATOM 778 OH TYR A 45 23.646 -2.000 -18.038 1.00 53.15 O ATOM 0 H TYR A 45 21.989 -9.417 -15.253 1.00 35.12 H new ATOM 0 HA TYR A 45 23.194 -6.912 -14.496 1.00 11.20 H new ATOM 0 HB2 TYR A 45 22.597 -7.905 -16.858 1.00 2.24 H new ATOM 0 HB3 TYR A 45 20.988 -7.294 -16.528 1.00 2.24 H new ATOM 0 HD1 TYR A 45 20.817 -4.763 -15.862 1.00 22.52 H new ATOM 0 HD2 TYR A 45 24.224 -6.467 -17.772 1.00 33.53 H new ATOM 0 HE1 TYR A 45 21.510 -2.530 -16.617 1.00 54.53 H new ATOM 0 HE2 TYR A 45 24.922 -4.237 -18.522 1.00 60.15 H new ATOM 0 HH TYR A 45 24.478 -2.072 -18.551 1.00 53.15 H new ATOM 788 N ARG A 46 20.063 -7.547 -13.789 1.00 23.12 N ATOM 789 CA ARG A 46 18.904 -7.075 -13.042 1.00 64.14 C ATOM 790 C ARG A 46 19.302 -6.645 -11.634 1.00 34.13 C ATOM 791 O ARG A 46 18.695 -5.745 -11.054 1.00 14.12 O ATOM 792 CB ARG A 46 17.837 -8.168 -12.971 1.00 40.33 C ATOM 793 CG ARG A 46 16.574 -7.740 -12.241 1.00 53.03 C ATOM 794 CD ARG A 46 15.581 -7.079 -13.185 1.00 23.14 C ATOM 795 NE ARG A 46 14.864 -8.056 -13.998 1.00 54.13 N ATOM 796 CZ ARG A 46 13.925 -8.864 -13.518 1.00 12.43 C ATOM 797 NH1 ARG A 46 13.590 -8.810 -12.236 1.00 4.01 N ATOM 798 NH2 ARG A 46 13.316 -9.728 -14.321 1.00 10.02 N ATOM 0 H ARG A 46 19.987 -8.508 -14.122 1.00 23.12 H new ATOM 0 HA ARG A 46 18.494 -6.210 -13.564 1.00 64.14 H new ATOM 0 HB2 ARG A 46 17.575 -8.474 -13.984 1.00 40.33 H new ATOM 0 HB3 ARG A 46 18.257 -9.042 -12.472 1.00 40.33 H new ATOM 0 HG2 ARG A 46 16.110 -8.609 -11.774 1.00 53.03 H new ATOM 0 HG3 ARG A 46 16.832 -7.047 -11.440 1.00 53.03 H new ATOM 0 HD2 ARG A 46 14.866 -6.494 -12.607 1.00 23.14 H new ATOM 0 HD3 ARG A 46 16.109 -6.383 -13.837 1.00 23.14 H new ATOM 0 HE ARG A 46 15.096 -8.122 -14.989 1.00 54.13 H new ATOM 0 HH11 ARG A 46 14.054 -8.147 -11.615 1.00 4.01 H new ATOM 0 HH12 ARG A 46 12.869 -9.432 -11.871 1.00 4.01 H new ATOM 0 HH21 ARG A 46 13.569 -9.772 -15.308 1.00 10.02 H new ATOM 0 HH22 ARG A 46 12.595 -10.348 -13.951 1.00 10.02 H new ATOM 812 N ARG A 47 20.326 -7.296 -11.089 1.00 51.04 N ATOM 813 CA ARG A 47 20.803 -6.983 -9.748 1.00 23.21 C ATOM 814 C ARG A 47 21.192 -5.511 -9.639 1.00 0.40 C ATOM 815 O ARG A 47 21.039 -4.895 -8.584 1.00 72.34 O ATOM 816 CB ARG A 47 22.002 -7.865 -9.392 1.00 52.21 C ATOM 817 CG ARG A 47 21.618 -9.165 -8.703 1.00 45.25 C ATOM 818 CD ARG A 47 21.497 -8.983 -7.198 1.00 43.30 C ATOM 819 NE ARG A 47 21.672 -10.242 -6.479 1.00 41.21 N ATOM 820 CZ ARG A 47 22.859 -10.775 -6.209 1.00 51.20 C ATOM 821 NH1 ARG A 47 23.968 -10.160 -6.596 1.00 34.54 N ATOM 822 NH2 ARG A 47 22.937 -11.924 -5.550 1.00 61.22 N ATOM 0 H ARG A 47 20.840 -8.043 -11.556 1.00 51.04 H new ATOM 0 HA ARG A 47 19.993 -7.180 -9.046 1.00 23.21 H new ATOM 0 HB2 ARG A 47 22.556 -8.096 -10.302 1.00 52.21 H new ATOM 0 HB3 ARG A 47 22.675 -7.304 -8.743 1.00 52.21 H new ATOM 0 HG2 ARG A 47 20.671 -9.525 -9.104 1.00 45.25 H new ATOM 0 HG3 ARG A 47 22.366 -9.928 -8.919 1.00 45.25 H new ATOM 0 HD2 ARG A 47 22.243 -8.265 -6.858 1.00 43.30 H new ATOM 0 HD3 ARG A 47 20.520 -8.563 -6.961 1.00 43.30 H new ATOM 0 HE ARG A 47 20.838 -10.739 -6.167 1.00 41.21 H new ATOM 0 HH11 ARG A 47 23.911 -9.276 -7.102 1.00 34.54 H new ATOM 0 HH12 ARG A 47 24.878 -10.571 -6.388 1.00 34.54 H new ATOM 0 HH21 ARG A 47 22.085 -12.399 -5.250 1.00 61.22 H new ATOM 0 HH22 ARG A 47 23.848 -12.332 -5.343 1.00 61.22 H new ATOM 836 N MET A 48 21.694 -4.954 -10.736 1.00 33.21 N ATOM 837 CA MET A 48 22.104 -3.555 -10.763 1.00 41.03 C ATOM 838 C MET A 48 20.998 -2.676 -11.339 1.00 53.13 C ATOM 839 O MET A 48 20.879 -1.502 -10.987 1.00 41.33 O ATOM 840 CB MET A 48 23.382 -3.391 -11.588 1.00 70.22 C ATOM 841 CG MET A 48 24.654 -3.629 -10.791 1.00 10.04 C ATOM 842 SD MET A 48 26.063 -4.044 -11.837 1.00 34.22 S ATOM 843 CE MET A 48 25.913 -5.828 -11.913 1.00 20.13 C ATOM 0 H MET A 48 21.827 -5.450 -11.618 1.00 33.21 H new ATOM 0 HA MET A 48 22.299 -3.240 -9.738 1.00 41.03 H new ATOM 0 HB2 MET A 48 23.354 -4.085 -12.428 1.00 70.22 H new ATOM 0 HB3 MET A 48 23.408 -2.385 -12.007 1.00 70.22 H new ATOM 0 HG2 MET A 48 24.887 -2.736 -10.212 1.00 10.04 H new ATOM 0 HG3 MET A 48 24.486 -4.436 -10.078 1.00 10.04 H new ATOM 0 HE1 MET A 48 26.717 -6.235 -12.527 1.00 20.13 H new ATOM 0 HE2 MET A 48 25.980 -6.242 -10.907 1.00 20.13 H new ATOM 0 HE3 MET A 48 24.951 -6.094 -12.351 1.00 20.13 H new ATOM 853 N LEU A 49 20.192 -3.252 -12.224 1.00 2.34 N ATOM 854 CA LEU A 49 19.095 -2.520 -12.849 1.00 14.02 C ATOM 855 C LEU A 49 18.220 -1.847 -11.796 1.00 4.12 C ATOM 856 O LEU A 49 18.135 -0.620 -11.735 1.00 62.15 O ATOM 857 CB LEU A 49 18.248 -3.464 -13.704 1.00 50.32 C ATOM 858 CG LEU A 49 17.531 -2.828 -14.896 1.00 51.12 C ATOM 859 CD1 LEU A 49 16.519 -1.797 -14.422 1.00 41.30 C ATOM 860 CD2 LEU A 49 18.536 -2.195 -15.847 1.00 24.12 C ATOM 0 H LEU A 49 20.277 -4.223 -12.525 1.00 2.34 H new ATOM 0 HA LEU A 49 19.523 -1.747 -13.487 1.00 14.02 H new ATOM 0 HB2 LEU A 49 18.892 -4.261 -14.076 1.00 50.32 H new ATOM 0 HB3 LEU A 49 17.500 -3.931 -13.063 1.00 50.32 H new ATOM 0 HG LEU A 49 16.996 -3.611 -15.434 1.00 51.12 H new ATOM 0 HD11 LEU A 49 16.019 -1.355 -15.284 1.00 41.30 H new ATOM 0 HD12 LEU A 49 15.780 -2.280 -13.782 1.00 41.30 H new ATOM 0 HD13 LEU A 49 17.031 -1.016 -13.860 1.00 41.30 H new ATOM 0 HD21 LEU A 49 18.008 -1.747 -16.689 1.00 24.12 H new ATOM 0 HD22 LEU A 49 19.099 -1.424 -15.321 1.00 24.12 H new ATOM 0 HD23 LEU A 49 19.222 -2.959 -16.213 1.00 24.12 H new