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 90:sc= -0.243 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= 0.332 USER MOD Set 1.4: A 24 CYS SG : rot -52:sc= 0.0445 USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= -0.911 (180deg=-3.3!) USER MOD Single : A 8 LYS NZ :NH3+ -119:sc= -0.731 (180deg=-3.74!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.302 USER MOD Single : A 16 THR OG1 : rot 42:sc= -0.0907 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= -2.77 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 -151:sc= -0.336 (180deg=-1.51!) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.936 1.935 1.204 1.00 44.11 N ATOM 143 CA LYS A 7 5.351 2.319 -0.074 1.00 11.22 C ATOM 144 C LYS A 7 6.066 3.534 -0.657 1.00 10.23 C ATOM 145 O LYS A 7 6.942 4.117 -0.018 1.00 11.12 O ATOM 146 CB LYS A 7 3.860 2.622 0.094 1.00 73.35 C ATOM 147 CG LYS A 7 3.559 3.585 1.229 1.00 60.11 C ATOM 148 CD LYS A 7 2.213 3.290 1.869 1.00 33.04 C ATOM 149 CE LYS A 7 1.081 3.392 0.857 1.00 61.34 C ATOM 150 NZ LYS A 7 -0.240 3.077 1.469 1.00 53.25 N ATOM 0 HA LYS A 7 5.470 1.484 -0.765 1.00 11.22 H new ATOM 0 HB2 LYS A 7 3.476 3.039 -0.837 1.00 73.35 H new ATOM 0 HB3 LYS A 7 3.326 1.688 0.270 1.00 73.35 H new ATOM 0 HG2 LYS A 7 4.344 3.517 1.982 1.00 60.11 H new ATOM 0 HG3 LYS A 7 3.567 4.608 0.851 1.00 60.11 H new ATOM 0 HD2 LYS A 7 2.226 2.290 2.302 1.00 33.04 H new ATOM 0 HD3 LYS A 7 2.036 3.989 2.686 1.00 33.04 H new ATOM 0 HE2 LYS A 7 1.057 4.398 0.439 1.00 61.34 H new ATOM 0 HE3 LYS A 7 1.271 2.708 0.030 1.00 61.34 H new ATOM 0 HZ1 LYS A 7 -0.765 2.430 0.847 1.00 53.25 H new ATOM 0 HZ2 LYS A 7 -0.095 2.626 2.395 1.00 53.25 H new ATOM 0 HZ3 LYS A 7 -0.783 3.955 1.593 1.00 53.25 H new ATOM 164 N LYS A 8 5.684 3.913 -1.872 1.00 75.11 N ATOM 165 CA LYS A 8 6.286 5.061 -2.540 1.00 63.20 C ATOM 166 C LYS A 8 5.248 5.820 -3.359 1.00 33.24 C ATOM 167 O LYS A 8 4.292 5.230 -3.867 1.00 60.22 O ATOM 168 CB LYS A 8 7.433 4.606 -3.446 1.00 11.34 C ATOM 169 CG LYS A 8 8.176 5.753 -4.109 1.00 3.54 C ATOM 170 CD LYS A 8 9.196 5.249 -5.115 1.00 42.25 C ATOM 171 CE LYS A 8 8.586 5.095 -6.499 1.00 35.44 C ATOM 172 NZ LYS A 8 8.684 3.694 -6.995 1.00 21.43 N ATOM 0 H LYS A 8 4.960 3.442 -2.414 1.00 75.11 H new ATOM 0 HA LYS A 8 6.679 5.730 -1.775 1.00 63.20 H new ATOM 0 HB2 LYS A 8 8.138 4.019 -2.858 1.00 11.34 H new ATOM 0 HB3 LYS A 8 7.036 3.947 -4.218 1.00 11.34 H new ATOM 0 HG2 LYS A 8 7.463 6.408 -4.609 1.00 3.54 H new ATOM 0 HG3 LYS A 8 8.678 6.350 -3.348 1.00 3.54 H new ATOM 0 HD2 LYS A 8 10.036 5.942 -5.162 1.00 42.25 H new ATOM 0 HD3 LYS A 8 9.593 4.290 -4.783 1.00 42.25 H new ATOM 0 HE2 LYS A 8 7.539 5.398 -6.470 1.00 35.44 H new ATOM 0 HE3 LYS A 8 9.092 5.763 -7.196 1.00 35.44 H new ATOM 0 HZ1 LYS A 8 9.249 3.674 -7.868 1.00 21.43 H new ATOM 0 HZ2 LYS A 8 9.141 3.101 -6.273 1.00 21.43 H new ATOM 0 HZ3 LYS A 8 7.731 3.328 -7.191 1.00 21.43 H new ATOM 186 N CYS A 9 5.440 7.128 -3.484 1.00 21.23 N ATOM 187 CA CYS A 9 4.520 7.967 -4.243 1.00 4.34 C ATOM 188 C CYS A 9 4.668 7.721 -5.741 1.00 45.42 C ATOM 189 O CYS A 9 5.721 7.959 -6.332 1.00 65.43 O ATOM 190 CB CYS A 9 4.766 9.444 -3.928 1.00 33.25 C ATOM 191 SG CYS A 9 3.582 10.571 -4.702 1.00 25.42 S ATOM 0 H CYS A 9 6.225 7.631 -3.069 1.00 21.23 H new ATOM 0 HA CYS A 9 3.503 7.705 -3.950 1.00 4.34 H new ATOM 0 HB2 CYS A 9 4.732 9.585 -2.848 1.00 33.25 H new ATOM 0 HB3 CYS A 9 5.772 9.711 -4.253 1.00 33.25 H new ATOM 0 HG CYS A 9 2.570 10.751 -3.906 1.00 25.42 H new ATOM 196 N PRO A 10 3.589 7.234 -6.370 1.00 54.04 N ATOM 197 CA PRO A 10 3.575 6.945 -7.808 1.00 23.51 C ATOM 198 C PRO A 10 3.618 8.212 -8.655 1.00 25.34 C ATOM 199 O PRO A 10 3.713 8.148 -9.880 1.00 54.02 O ATOM 200 CB PRO A 10 2.246 6.211 -8.008 1.00 72.53 C ATOM 201 CG PRO A 10 1.380 6.685 -6.893 1.00 72.20 C ATOM 202 CD PRO A 10 2.299 6.928 -5.728 1.00 61.14 C ATOM 0 HA PRO A 10 4.447 6.369 -8.117 1.00 23.51 H new ATOM 0 HB2 PRO A 10 1.806 6.445 -8.978 1.00 72.53 H new ATOM 0 HB3 PRO A 10 2.381 5.130 -7.972 1.00 72.53 H new ATOM 0 HG2 PRO A 10 0.852 7.597 -7.170 1.00 72.20 H new ATOM 0 HG3 PRO A 10 0.623 5.941 -6.644 1.00 72.20 H new ATOM 0 HD2 PRO A 10 1.952 7.755 -5.108 1.00 61.14 H new ATOM 0 HD3 PRO A 10 2.369 6.053 -5.082 1.00 61.14 H new ATOM 210 N LYS A 11 3.548 9.362 -7.994 1.00 23.13 N ATOM 211 CA LYS A 11 3.580 10.645 -8.685 1.00 72.31 C ATOM 212 C LYS A 11 4.990 11.226 -8.688 1.00 73.44 C ATOM 213 O LYS A 11 5.456 11.746 -9.703 1.00 1.33 O ATOM 214 CB LYS A 11 2.612 11.629 -8.023 1.00 70.33 C ATOM 215 CG LYS A 11 1.388 11.938 -8.866 1.00 1.31 C ATOM 216 CD LYS A 11 0.578 10.685 -9.154 1.00 5.21 C ATOM 217 CE LYS A 11 -0.887 11.012 -9.401 1.00 52.31 C ATOM 218 NZ LYS A 11 -1.177 11.193 -10.851 1.00 30.42 N ATOM 0 H LYS A 11 3.469 9.432 -6.979 1.00 23.13 H new ATOM 0 HA LYS A 11 3.271 10.481 -9.718 1.00 72.31 H new ATOM 0 HB2 LYS A 11 2.289 11.220 -7.066 1.00 70.33 H new ATOM 0 HB3 LYS A 11 3.141 12.558 -7.811 1.00 70.33 H new ATOM 0 HG2 LYS A 11 0.763 12.665 -8.348 1.00 1.31 H new ATOM 0 HG3 LYS A 11 1.698 12.396 -9.805 1.00 1.31 H new ATOM 0 HD2 LYS A 11 0.990 10.176 -10.026 1.00 5.21 H new ATOM 0 HD3 LYS A 11 0.661 9.996 -8.314 1.00 5.21 H new ATOM 0 HE2 LYS A 11 -1.510 10.211 -9.003 1.00 52.31 H new ATOM 0 HE3 LYS A 11 -1.153 11.921 -8.861 1.00 52.31 H new ATOM 0 HZ1 LYS A 11 -2.185 11.414 -10.978 1.00 30.42 H new ATOM 0 HZ2 LYS A 11 -0.601 11.974 -11.225 1.00 30.42 H new ATOM 0 HZ3 LYS A 11 -0.948 10.317 -11.363 1.00 30.42 H new ATOM 232 N CYS A 12 5.666 11.133 -7.548 1.00 35.55 N ATOM 233 CA CYS A 12 7.024 11.649 -7.420 1.00 60.02 C ATOM 234 C CYS A 12 8.030 10.509 -7.291 1.00 14.35 C ATOM 235 O CYS A 12 8.966 10.403 -8.081 1.00 74.42 O ATOM 236 CB CYS A 12 7.128 12.574 -6.207 1.00 52.30 C ATOM 237 SG CYS A 12 5.743 13.725 -6.037 1.00 43.33 S ATOM 0 H CYS A 12 5.296 10.705 -6.699 1.00 35.55 H new ATOM 0 HA CYS A 12 7.257 12.215 -8.322 1.00 60.02 H new ATOM 0 HB2 CYS A 12 7.195 11.966 -5.305 1.00 52.30 H new ATOM 0 HB3 CYS A 12 8.054 13.144 -6.276 1.00 52.30 H new ATOM 0 HG CYS A 12 5.919 14.463 -4.982 1.00 43.33 H new ATOM 242 N GLY A 13 7.827 9.659 -6.290 1.00 22.34 N ATOM 243 CA GLY A 13 8.724 8.538 -6.076 1.00 65.33 C ATOM 244 C GLY A 13 9.393 8.584 -4.716 1.00 20.44 C ATOM 245 O GLY A 13 10.527 8.130 -4.558 1.00 62.41 O ATOM 0 H GLY A 13 7.058 9.726 -5.623 1.00 22.34 H new ATOM 0 HA2 GLY A 13 8.166 7.606 -6.172 1.00 65.33 H new ATOM 0 HA3 GLY A 13 9.488 8.534 -6.854 1.00 65.33 H new ATOM 249 N LEU A 14 8.691 9.133 -3.731 1.00 64.32 N ATOM 250 CA LEU A 14 9.224 9.237 -2.377 1.00 52.42 C ATOM 251 C LEU A 14 8.739 8.081 -1.510 1.00 21.51 C ATOM 252 O LEU A 14 7.545 7.785 -1.462 1.00 53.31 O ATOM 253 CB LEU A 14 8.813 10.569 -1.748 1.00 43.41 C ATOM 254 CG LEU A 14 8.762 10.602 -0.219 1.00 10.42 C ATOM 255 CD1 LEU A 14 10.138 10.327 0.367 1.00 1.32 C ATOM 256 CD2 LEU A 14 8.231 11.943 0.268 1.00 2.34 C ATOM 0 H LEU A 14 7.751 9.513 -3.844 1.00 64.32 H new ATOM 0 HA LEU A 14 10.311 9.190 -2.436 1.00 52.42 H new ATOM 0 HB2 LEU A 14 9.509 11.337 -2.085 1.00 43.41 H new ATOM 0 HB3 LEU A 14 7.829 10.840 -2.130 1.00 43.41 H new ATOM 0 HG LEU A 14 8.083 9.820 0.120 1.00 10.42 H new ATOM 0 HD11 LEU A 14 10.082 10.355 1.455 1.00 1.32 H new ATOM 0 HD12 LEU A 14 10.480 9.343 0.046 1.00 1.32 H new ATOM 0 HD13 LEU A 14 10.839 11.086 0.020 1.00 1.32 H new ATOM 0 HD21 LEU A 14 8.202 11.949 1.358 1.00 2.34 H new ATOM 0 HD22 LEU A 14 8.885 12.742 -0.081 1.00 2.34 H new ATOM 0 HD23 LEU A 14 7.226 12.100 -0.123 1.00 2.34 H new ATOM 268 N TYR A 15 9.673 7.430 -0.824 1.00 41.03 N ATOM 269 CA TYR A 15 9.341 6.305 0.042 1.00 3.15 C ATOM 270 C TYR A 15 8.829 6.792 1.395 1.00 32.42 C ATOM 271 O TYR A 15 9.270 7.821 1.906 1.00 1.32 O ATOM 272 CB TYR A 15 10.564 5.408 0.239 1.00 30.05 C ATOM 273 CG TYR A 15 10.557 4.174 -0.635 1.00 51.32 C ATOM 274 CD1 TYR A 15 10.795 4.266 -2.001 1.00 63.01 C ATOM 275 CD2 TYR A 15 10.312 2.918 -0.096 1.00 64.21 C ATOM 276 CE1 TYR A 15 10.790 3.142 -2.804 1.00 31.23 C ATOM 277 CE2 TYR A 15 10.306 1.788 -0.891 1.00 70.11 C ATOM 278 CZ TYR A 15 10.545 1.906 -2.244 1.00 31.04 C ATOM 279 OH TYR A 15 10.539 0.783 -3.040 1.00 32.53 O ATOM 0 H TYR A 15 10.666 7.662 -0.851 1.00 41.03 H new ATOM 0 HA TYR A 15 8.551 5.729 -0.439 1.00 3.15 H new ATOM 0 HB2 TYR A 15 11.465 5.985 0.031 1.00 30.05 H new ATOM 0 HB3 TYR A 15 10.616 5.103 1.284 1.00 30.05 H new ATOM 0 HD1 TYR A 15 10.987 5.233 -2.442 1.00 63.01 H new ATOM 0 HD2 TYR A 15 10.123 2.823 0.963 1.00 64.21 H new ATOM 0 HE1 TYR A 15 10.977 3.231 -3.864 1.00 31.23 H new ATOM 0 HE2 TYR A 15 10.115 0.818 -0.455 1.00 70.11 H new ATOM 0 HH TYR A 15 10.352 -0.007 -2.490 1.00 32.53 H new ATOM 289 N THR A 16 7.894 6.042 1.970 1.00 4.10 N ATOM 290 CA THR A 16 7.321 6.394 3.263 1.00 13.42 C ATOM 291 C THR A 16 6.346 5.324 3.742 1.00 2.40 C ATOM 292 O THR A 16 6.142 4.311 3.072 1.00 1.43 O ATOM 293 CB THR A 16 6.589 7.749 3.202 1.00 72.15 C ATOM 294 OG1 THR A 16 6.198 8.154 4.519 1.00 72.14 O ATOM 295 CG2 THR A 16 5.362 7.661 2.308 1.00 42.41 C ATOM 0 H THR A 16 7.518 5.187 1.560 1.00 4.10 H new ATOM 0 HA THR A 16 8.150 6.468 3.967 1.00 13.42 H new ATOM 0 HB THR A 16 7.272 8.488 2.783 1.00 72.15 H new ATOM 0 HG1 THR A 16 6.926 7.968 5.148 1.00 72.14 H new ATOM 0 HG21 THR A 16 4.862 8.629 2.280 1.00 42.41 H new ATOM 0 HG22 THR A 16 5.666 7.381 1.299 1.00 42.41 H new ATOM 0 HG23 THR A 16 4.678 6.910 2.702 1.00 42.41 H new ATOM 303 N LEU A 17 5.747 5.556 4.905 1.00 30.23 N ATOM 304 CA LEU A 17 4.792 4.611 5.475 1.00 11.02 C ATOM 305 C LEU A 17 3.525 5.327 5.934 1.00 73.22 C ATOM 306 O LEU A 17 2.622 4.711 6.500 1.00 41.42 O ATOM 307 CB LEU A 17 5.423 3.864 6.650 1.00 32.01 C ATOM 308 CG LEU A 17 6.293 2.659 6.290 1.00 24.34 C ATOM 309 CD1 LEU A 17 7.340 2.417 7.365 1.00 63.43 C ATOM 310 CD2 LEU A 17 5.432 1.420 6.093 1.00 30.20 C ATOM 0 H LEU A 17 5.905 6.389 5.471 1.00 30.23 H new ATOM 0 HA LEU A 17 4.522 3.894 4.700 1.00 11.02 H new ATOM 0 HB2 LEU A 17 6.030 4.568 7.218 1.00 32.01 H new ATOM 0 HB3 LEU A 17 4.625 3.526 7.311 1.00 32.01 H new ATOM 0 HG LEU A 17 6.807 2.873 5.353 1.00 24.34 H new ATOM 0 HD11 LEU A 17 7.950 1.556 7.092 1.00 63.43 H new ATOM 0 HD12 LEU A 17 7.976 3.297 7.458 1.00 63.43 H new ATOM 0 HD13 LEU A 17 6.846 2.224 8.317 1.00 63.43 H new ATOM 0 HD21 LEU A 17 6.068 0.572 5.837 1.00 30.20 H new ATOM 0 HD22 LEU A 17 4.891 1.203 7.014 1.00 30.20 H new ATOM 0 HD23 LEU A 17 4.720 1.596 5.286 1.00 30.20 H new ATOM 322 N LYS A 18 3.465 6.630 5.683 1.00 75.22 N ATOM 323 CA LYS A 18 2.308 7.431 6.066 1.00 63.04 C ATOM 324 C LYS A 18 1.181 7.280 5.050 1.00 1.30 C ATOM 325 O LYS A 18 0.113 7.872 5.202 1.00 41.54 O ATOM 326 CB LYS A 18 2.701 8.905 6.192 1.00 25.41 C ATOM 327 CG LYS A 18 3.627 9.189 7.363 1.00 64.53 C ATOM 328 CD LYS A 18 3.248 10.477 8.073 1.00 62.02 C ATOM 329 CE LYS A 18 3.592 11.698 7.234 1.00 42.13 C ATOM 330 NZ LYS A 18 3.354 12.968 7.976 1.00 24.45 N ATOM 0 H LYS A 18 4.205 7.155 5.216 1.00 75.22 H new ATOM 0 HA LYS A 18 1.953 7.072 7.032 1.00 63.04 H new ATOM 0 HB2 LYS A 18 3.187 9.223 5.270 1.00 25.41 H new ATOM 0 HB3 LYS A 18 1.798 9.505 6.300 1.00 25.41 H new ATOM 0 HG2 LYS A 18 3.589 8.359 8.068 1.00 64.53 H new ATOM 0 HG3 LYS A 18 4.655 9.258 7.007 1.00 64.53 H new ATOM 0 HD2 LYS A 18 2.180 10.473 8.291 1.00 62.02 H new ATOM 0 HD3 LYS A 18 3.768 10.533 9.029 1.00 62.02 H new ATOM 0 HE2 LYS A 18 4.637 11.646 6.929 1.00 42.13 H new ATOM 0 HE3 LYS A 18 2.994 11.692 6.323 1.00 42.13 H new ATOM 0 HZ1 LYS A 18 3.601 13.776 7.369 1.00 24.45 H new ATOM 0 HZ2 LYS A 18 2.351 13.030 8.245 1.00 24.45 H new ATOM 0 HZ3 LYS A 18 3.944 12.985 8.832 1.00 24.45 H new ATOM 344 N GLU A 19 1.426 6.483 4.015 1.00 53.13 N ATOM 345 CA GLU A 19 0.431 6.255 2.974 1.00 2.42 C ATOM 346 C GLU A 19 0.108 7.551 2.237 1.00 74.52 C ATOM 347 O GLU A 19 -0.841 7.612 1.454 1.00 40.00 O ATOM 348 CB GLU A 19 -0.847 5.668 3.580 1.00 52.42 C ATOM 349 CG GLU A 19 -0.611 4.411 4.400 1.00 53.14 C ATOM 350 CD GLU A 19 -1.667 3.351 4.159 1.00 4.35 C ATOM 351 OE1 GLU A 19 -2.799 3.718 3.780 1.00 35.43 O ATOM 352 OE2 GLU A 19 -1.364 2.156 4.351 1.00 64.33 O ATOM 0 H GLU A 19 2.305 5.984 3.875 1.00 53.13 H new ATOM 0 HA GLU A 19 0.846 5.545 2.259 1.00 2.42 H new ATOM 0 HB2 GLU A 19 -1.318 6.421 4.212 1.00 52.42 H new ATOM 0 HB3 GLU A 19 -1.549 5.441 2.777 1.00 52.42 H new ATOM 0 HG2 GLU A 19 0.370 4.003 4.158 1.00 53.14 H new ATOM 0 HG3 GLU A 19 -0.596 4.670 5.459 1.00 53.14 H new ATOM 359 N ILE A 20 0.904 8.584 2.491 1.00 43.30 N ATOM 360 CA ILE A 20 0.704 9.878 1.852 1.00 33.14 C ATOM 361 C ILE A 20 2.037 10.554 1.551 1.00 4.21 C ATOM 362 O ILE A 20 2.990 10.441 2.323 1.00 41.40 O ATOM 363 CB ILE A 20 -0.148 10.814 2.729 1.00 41.22 C ATOM 364 CG1 ILE A 20 -1.492 10.159 3.057 1.00 53.15 C ATOM 365 CG2 ILE A 20 -0.360 12.149 2.029 1.00 24.41 C ATOM 366 CD1 ILE A 20 -2.404 10.020 1.858 1.00 0.21 C ATOM 0 H ILE A 20 1.694 8.550 3.135 1.00 43.30 H new ATOM 0 HA ILE A 20 0.176 9.690 0.917 1.00 33.14 H new ATOM 0 HB ILE A 20 0.384 10.996 3.663 1.00 41.22 H new ATOM 0 HG12 ILE A 20 -1.312 9.172 3.483 1.00 53.15 H new ATOM 0 HG13 ILE A 20 -1.998 10.749 3.822 1.00 53.15 H new ATOM 0 HG21 ILE A 20 -0.964 12.800 2.661 1.00 24.41 H new ATOM 0 HG22 ILE A 20 0.605 12.619 1.842 1.00 24.41 H new ATOM 0 HG23 ILE A 20 -0.873 11.986 1.082 1.00 24.41 H new ATOM 0 HD11 ILE A 20 -3.338 9.548 2.164 1.00 0.21 H new ATOM 0 HD12 ILE A 20 -2.614 11.006 1.445 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.918 9.405 1.100 1.00 0.21 H new ATOM 378 N CYS A 21 2.097 11.259 0.427 1.00 33.14 N ATOM 379 CA CYS A 21 3.313 11.955 0.024 1.00 43.33 C ATOM 380 C CYS A 21 3.355 13.362 0.613 1.00 33.24 C ATOM 381 O CYS A 21 2.570 14.237 0.249 1.00 54.33 O ATOM 382 CB CYS A 21 3.405 12.025 -1.500 1.00 55.25 C ATOM 383 SG CYS A 21 4.871 12.889 -2.113 1.00 20.13 S ATOM 0 H CYS A 21 1.317 11.364 -0.222 1.00 33.14 H new ATOM 0 HA CYS A 21 4.166 11.394 0.407 1.00 43.33 H new ATOM 0 HB2 CYS A 21 3.400 11.011 -1.900 1.00 55.25 H new ATOM 0 HB3 CYS A 21 2.515 12.524 -1.884 1.00 55.25 H new ATOM 0 HG CYS A 21 5.134 12.493 -3.323 1.00 20.13 H new ATOM 388 N PRO A 22 4.291 13.585 1.548 1.00 35.40 N ATOM 389 CA PRO A 22 4.457 14.882 2.208 1.00 0.54 C ATOM 390 C PRO A 22 5.005 15.948 1.265 1.00 60.21 C ATOM 391 O PRO A 22 5.085 17.124 1.619 1.00 21.14 O ATOM 392 CB PRO A 22 5.462 14.587 3.324 1.00 71.23 C ATOM 393 CG PRO A 22 6.228 13.405 2.840 1.00 71.43 C ATOM 394 CD PRO A 22 5.260 12.587 2.031 1.00 52.03 C ATOM 0 HA PRO A 22 3.508 15.281 2.565 1.00 0.54 H new ATOM 0 HB2 PRO A 22 6.118 15.439 3.501 1.00 71.23 H new ATOM 0 HB3 PRO A 22 4.957 14.373 4.266 1.00 71.23 H new ATOM 0 HG2 PRO A 22 7.080 13.714 2.234 1.00 71.43 H new ATOM 0 HG3 PRO A 22 6.624 12.828 3.676 1.00 71.43 H new ATOM 0 HD2 PRO A 22 5.757 12.077 1.206 1.00 52.03 H new ATOM 0 HD3 PRO A 22 4.778 11.819 2.637 1.00 52.03 H new ATOM 402 N LYS A 23 5.382 15.528 0.062 1.00 74.12 N ATOM 403 CA LYS A 23 5.922 16.445 -0.935 1.00 24.22 C ATOM 404 C LYS A 23 4.800 17.161 -1.679 1.00 44.35 C ATOM 405 O LYS A 23 4.690 18.387 -1.624 1.00 23.10 O ATOM 406 CB LYS A 23 6.806 15.689 -1.928 1.00 72.20 C ATOM 407 CG LYS A 23 8.178 16.312 -2.120 1.00 52.12 C ATOM 408 CD LYS A 23 9.205 15.279 -2.550 1.00 62.21 C ATOM 409 CE LYS A 23 10.577 15.580 -1.965 1.00 34.21 C ATOM 410 NZ LYS A 23 11.580 14.546 -2.343 1.00 40.02 N ATOM 0 H LYS A 23 5.323 14.557 -0.246 1.00 74.12 H new ATOM 0 HA LYS A 23 6.525 17.191 -0.417 1.00 24.22 H new ATOM 0 HB2 LYS A 23 6.928 14.662 -1.584 1.00 72.20 H new ATOM 0 HB3 LYS A 23 6.299 15.644 -2.892 1.00 72.20 H new ATOM 0 HG2 LYS A 23 8.118 17.101 -2.870 1.00 52.12 H new ATOM 0 HG3 LYS A 23 8.499 16.780 -1.190 1.00 52.12 H new ATOM 0 HD2 LYS A 23 8.882 14.288 -2.231 1.00 62.21 H new ATOM 0 HD3 LYS A 23 9.269 15.259 -3.638 1.00 62.21 H new ATOM 0 HE2 LYS A 23 10.914 16.557 -2.313 1.00 34.21 H new ATOM 0 HE3 LYS A 23 10.504 15.636 -0.879 1.00 34.21 H new ATOM 0 HZ1 LYS A 23 12.501 14.787 -1.925 1.00 40.02 H new ATOM 0 HZ2 LYS A 23 11.272 13.618 -1.990 1.00 40.02 H new ATOM 0 HZ3 LYS A 23 11.668 14.510 -3.379 1.00 40.02 H new ATOM 424 N CYS A 24 3.970 16.391 -2.372 1.00 32.35 N ATOM 425 CA CYS A 24 2.856 16.953 -3.127 1.00 2.10 C ATOM 426 C CYS A 24 1.547 16.799 -2.360 1.00 43.00 C ATOM 427 O CYS A 24 0.685 17.677 -2.400 1.00 32.33 O ATOM 428 CB CYS A 24 2.743 16.273 -4.492 1.00 35.33 C ATOM 429 SG CYS A 24 2.423 14.495 -4.407 1.00 31.35 S ATOM 0 H CYS A 24 4.047 15.375 -2.427 1.00 32.35 H new ATOM 0 HA CYS A 24 3.048 18.016 -3.273 1.00 2.10 H new ATOM 0 HB2 CYS A 24 1.942 16.749 -5.058 1.00 35.33 H new ATOM 0 HB3 CYS A 24 3.667 16.439 -5.046 1.00 35.33 H new ATOM 0 HG CYS A 24 3.295 13.934 -3.622 1.00 31.35 H new ATOM 434 N GLY A 25 1.405 15.677 -1.660 1.00 12.21 N ATOM 435 CA GLY A 25 0.197 15.428 -0.894 1.00 71.11 C ATOM 436 C GLY A 25 -0.677 14.359 -1.520 1.00 54.32 C ATOM 437 O GLY A 25 -1.894 14.364 -1.344 1.00 35.52 O ATOM 0 H GLY A 25 2.105 14.936 -1.610 1.00 12.21 H new ATOM 0 HA2 GLY A 25 0.468 15.125 0.117 1.00 71.11 H new ATOM 0 HA3 GLY A 25 -0.372 16.354 -0.808 1.00 71.11 H new ATOM 441 N GLU A 26 -0.054 13.443 -2.254 1.00 73.43 N ATOM 442 CA GLU A 26 -0.783 12.365 -2.911 1.00 4.45 C ATOM 443 C GLU A 26 -0.506 11.027 -2.231 1.00 1.22 C ATOM 444 O GLU A 26 0.630 10.728 -1.864 1.00 64.12 O ATOM 445 CB GLU A 26 -0.401 12.287 -4.390 1.00 35.13 C ATOM 446 CG GLU A 26 -0.935 11.050 -5.092 1.00 75.51 C ATOM 447 CD GLU A 26 -2.405 10.807 -4.811 1.00 62.31 C ATOM 448 OE1 GLU A 26 -3.158 11.797 -4.699 1.00 54.12 O ATOM 449 OE2 GLU A 26 -2.802 9.629 -4.703 1.00 22.15 O ATOM 0 H GLU A 26 0.954 13.426 -2.409 1.00 73.43 H new ATOM 0 HA GLU A 26 -1.848 12.580 -2.830 1.00 4.45 H new ATOM 0 HB2 GLU A 26 -0.775 13.174 -4.901 1.00 35.13 H new ATOM 0 HB3 GLU A 26 0.685 12.304 -4.477 1.00 35.13 H new ATOM 0 HG2 GLU A 26 -0.787 11.155 -6.167 1.00 75.51 H new ATOM 0 HG3 GLU A 26 -0.360 10.180 -4.774 1.00 75.51 H new ATOM 456 N LYS A 27 -1.552 10.226 -2.066 1.00 34.42 N ATOM 457 CA LYS A 27 -1.424 8.919 -1.432 1.00 34.10 C ATOM 458 C LYS A 27 -0.308 8.105 -2.082 1.00 12.22 C ATOM 459 O LYS A 27 -0.125 8.146 -3.299 1.00 55.22 O ATOM 460 CB LYS A 27 -2.745 8.154 -1.521 1.00 34.25 C ATOM 461 CG LYS A 27 -3.950 8.967 -1.080 1.00 23.43 C ATOM 462 CD LYS A 27 -4.973 8.102 -0.361 1.00 42.32 C ATOM 463 CE LYS A 27 -5.952 7.469 -1.338 1.00 64.41 C ATOM 464 NZ LYS A 27 -6.571 6.235 -0.779 1.00 61.23 N ATOM 0 H LYS A 27 -2.500 10.459 -2.363 1.00 34.42 H new ATOM 0 HA LYS A 27 -1.172 9.076 -0.383 1.00 34.10 H new ATOM 0 HB2 LYS A 27 -2.896 7.825 -2.549 1.00 34.25 H new ATOM 0 HB3 LYS A 27 -2.678 7.257 -0.906 1.00 34.25 H new ATOM 0 HG2 LYS A 27 -3.625 9.772 -0.421 1.00 23.43 H new ATOM 0 HG3 LYS A 27 -4.413 9.434 -1.949 1.00 23.43 H new ATOM 0 HD2 LYS A 27 -4.460 7.321 0.200 1.00 42.32 H new ATOM 0 HD3 LYS A 27 -5.519 8.708 0.362 1.00 42.32 H new ATOM 0 HE2 LYS A 27 -6.733 8.187 -1.586 1.00 64.41 H new ATOM 0 HE3 LYS A 27 -5.434 7.228 -2.266 1.00 64.41 H new ATOM 0 HZ1 LYS A 27 -7.232 5.833 -1.474 1.00 61.23 H new ATOM 0 HZ2 LYS A 27 -5.828 5.540 -0.565 1.00 61.23 H new ATOM 0 HZ3 LYS A 27 -7.086 6.470 0.093 1.00 61.23 H new ATOM 478 N THR A 28 0.433 7.366 -1.264 1.00 3.00 N ATOM 479 CA THR A 28 1.529 6.543 -1.759 1.00 0.31 C ATOM 480 C THR A 28 1.048 5.140 -2.112 1.00 4.11 C ATOM 481 O THR A 28 -0.002 4.697 -1.645 1.00 51.10 O ATOM 482 CB THR A 28 2.666 6.439 -0.724 1.00 0.43 C ATOM 483 OG1 THR A 28 2.122 6.422 0.600 1.00 0.12 O ATOM 484 CG2 THR A 28 3.634 7.603 -0.866 1.00 64.14 C ATOM 0 H THR A 28 0.294 7.320 -0.255 1.00 3.00 H new ATOM 0 HA THR A 28 1.909 7.030 -2.657 1.00 0.31 H new ATOM 0 HB THR A 28 3.210 5.512 -0.905 1.00 0.43 H new ATOM 0 HG1 THR A 28 2.818 6.673 1.243 1.00 0.12 H new ATOM 0 HG21 THR A 28 4.428 7.508 -0.125 1.00 64.14 H new ATOM 0 HG22 THR A 28 4.068 7.596 -1.866 1.00 64.14 H new ATOM 0 HG23 THR A 28 3.101 8.541 -0.709 1.00 64.14 H new ATOM 492 N VAL A 29 1.822 4.444 -2.937 1.00 72.34 N ATOM 493 CA VAL A 29 1.476 3.089 -3.351 1.00 33.10 C ATOM 494 C VAL A 29 2.697 2.178 -3.326 1.00 63.11 C ATOM 495 O VAL A 29 3.831 2.638 -3.468 1.00 31.42 O ATOM 496 CB VAL A 29 0.866 3.074 -4.765 1.00 23.44 C ATOM 497 CG1 VAL A 29 -0.321 4.021 -4.845 1.00 33.03 C ATOM 498 CG2 VAL A 29 1.918 3.434 -5.803 1.00 60.32 C ATOM 0 H VAL A 29 2.694 4.796 -3.333 1.00 72.34 H new ATOM 0 HA VAL A 29 0.737 2.719 -2.640 1.00 33.10 H new ATOM 0 HB VAL A 29 0.510 2.066 -4.977 1.00 23.44 H new ATOM 0 HG11 VAL A 29 -0.739 3.997 -5.852 1.00 33.03 H new ATOM 0 HG12 VAL A 29 -1.082 3.712 -4.129 1.00 33.03 H new ATOM 0 HG13 VAL A 29 0.006 5.034 -4.612 1.00 33.03 H new ATOM 0 HG21 VAL A 29 1.469 3.418 -6.796 1.00 60.32 H new ATOM 0 HG22 VAL A 29 2.307 4.431 -5.596 1.00 60.32 H new ATOM 0 HG23 VAL A 29 2.733 2.711 -5.761 1.00 60.32 H new ATOM 508 N ILE A 30 2.459 0.883 -3.144 1.00 72.13 N ATOM 509 CA ILE A 30 3.540 -0.094 -3.103 1.00 65.25 C ATOM 510 C ILE A 30 4.266 -0.169 -4.442 1.00 2.02 C ATOM 511 O ILE A 30 3.712 -0.603 -5.452 1.00 32.44 O ATOM 512 CB ILE A 30 3.018 -1.495 -2.735 1.00 23.43 C ATOM 513 CG1 ILE A 30 2.115 -1.419 -1.502 1.00 23.45 C ATOM 514 CG2 ILE A 30 4.181 -2.446 -2.488 1.00 12.22 C ATOM 515 CD1 ILE A 30 2.793 -0.813 -0.293 1.00 2.03 C ATOM 0 H ILE A 30 1.527 0.486 -3.023 1.00 72.13 H new ATOM 0 HA ILE A 30 4.237 0.239 -2.334 1.00 65.25 H new ATOM 0 HB ILE A 30 2.431 -1.878 -3.570 1.00 23.43 H new ATOM 0 HG12 ILE A 30 1.230 -0.831 -1.745 1.00 23.45 H new ATOM 0 HG13 ILE A 30 1.771 -2.422 -1.251 1.00 23.45 H new ATOM 0 HG21 ILE A 30 3.796 -3.432 -2.229 1.00 12.22 H new ATOM 0 HG22 ILE A 30 4.789 -2.519 -3.390 1.00 12.22 H new ATOM 0 HG23 ILE A 30 4.792 -2.068 -1.668 1.00 12.22 H new ATOM 0 HD11 ILE A 30 2.094 -0.791 0.543 1.00 2.03 H new ATOM 0 HD12 ILE A 30 3.662 -1.414 -0.024 1.00 2.03 H new ATOM 0 HD13 ILE A 30 3.112 0.203 -0.526 1.00 2.03 H new ATOM 527 N PRO A 31 5.535 0.262 -4.451 1.00 54.22 N ATOM 528 CA PRO A 31 6.365 0.252 -5.659 1.00 74.55 C ATOM 529 C PRO A 31 6.739 -1.162 -6.094 1.00 3.44 C ATOM 530 O PRO A 31 7.672 -1.761 -5.559 1.00 52.43 O ATOM 531 CB PRO A 31 7.615 1.029 -5.238 1.00 51.43 C ATOM 532 CG PRO A 31 7.684 0.862 -3.759 1.00 54.31 C ATOM 533 CD PRO A 31 6.260 0.793 -3.284 1.00 3.13 C ATOM 0 HA PRO A 31 5.845 0.685 -6.514 1.00 74.55 H new ATOM 0 HB2 PRO A 31 8.508 0.635 -5.723 1.00 51.43 H new ATOM 0 HB3 PRO A 31 7.539 2.081 -5.515 1.00 51.43 H new ATOM 0 HG2 PRO A 31 8.228 -0.044 -3.493 1.00 54.31 H new ATOM 0 HG3 PRO A 31 8.210 1.697 -3.296 1.00 54.31 H new ATOM 0 HD2 PRO A 31 6.157 0.141 -2.417 1.00 3.13 H new ATOM 0 HD3 PRO A 31 5.886 1.774 -2.991 1.00 3.13 H new ATOM 714 N TRP A 42 19.351 -10.045 -21.673 1.00 52.05 N ATOM 715 CA TRP A 42 19.313 -9.612 -23.065 1.00 12.44 C ATOM 716 C TRP A 42 18.482 -8.341 -23.216 1.00 75.51 C ATOM 717 O TRP A 42 18.020 -8.018 -24.310 1.00 3.03 O ATOM 718 CB TRP A 42 18.740 -10.719 -23.950 1.00 20.43 C ATOM 719 CG TRP A 42 19.718 -11.819 -24.233 1.00 71.21 C ATOM 720 CD1 TRP A 42 19.526 -13.157 -24.041 1.00 2.05 C ATOM 721 CD2 TRP A 42 21.043 -11.674 -24.758 1.00 45.31 C ATOM 722 NE1 TRP A 42 20.651 -13.853 -24.414 1.00 52.31 N ATOM 723 CE2 TRP A 42 21.595 -12.966 -24.858 1.00 3.30 C ATOM 724 CE3 TRP A 42 21.815 -10.579 -25.154 1.00 13.20 C ATOM 725 CZ2 TRP A 42 22.883 -13.189 -25.337 1.00 31.33 C ATOM 726 CZ3 TRP A 42 23.094 -10.802 -25.629 1.00 2.43 C ATOM 727 CH2 TRP A 42 23.617 -12.099 -25.718 1.00 40.21 C ATOM 0 HA TRP A 42 20.334 -9.397 -23.381 1.00 12.44 H new ATOM 0 HB2 TRP A 42 17.859 -11.141 -23.467 1.00 20.43 H new ATOM 0 HB3 TRP A 42 18.409 -10.285 -24.894 1.00 20.43 H new ATOM 0 HD1 TRP A 42 18.622 -13.603 -23.653 1.00 2.05 H new ATOM 0 HE1 TRP A 42 20.764 -14.866 -24.368 1.00 52.31 H new ATOM 0 HE3 TRP A 42 21.420 -9.576 -25.090 1.00 13.20 H new ATOM 0 HZ2 TRP A 42 23.289 -14.188 -25.405 1.00 31.33 H new ATOM 0 HZ3 TRP A 42 23.700 -9.963 -25.937 1.00 2.43 H new ATOM 0 HH2 TRP A 42 24.619 -12.241 -26.095 1.00 40.21 H new ATOM 738 N GLY A 43 18.297 -7.625 -22.112 1.00 12.21 N ATOM 739 CA GLY A 43 17.521 -6.398 -22.146 1.00 25.44 C ATOM 740 C GLY A 43 18.001 -5.439 -23.216 1.00 2.53 C ATOM 741 O GLY A 43 17.220 -4.647 -23.745 1.00 43.05 O ATOM 0 H GLY A 43 18.670 -7.872 -21.195 1.00 12.21 H new ATOM 0 HA2 GLY A 43 16.473 -6.639 -22.322 1.00 25.44 H new ATOM 0 HA3 GLY A 43 17.576 -5.910 -21.173 1.00 25.44 H new ATOM 745 N LYS A 44 19.289 -5.507 -23.535 1.00 1.42 N ATOM 746 CA LYS A 44 19.873 -4.637 -24.550 1.00 44.52 C ATOM 747 C LYS A 44 19.686 -5.225 -25.944 1.00 63.43 C ATOM 748 O LYS A 44 19.623 -4.495 -26.933 1.00 41.23 O ATOM 749 CB LYS A 44 21.361 -4.422 -24.270 1.00 52.35 C ATOM 750 CG LYS A 44 22.161 -5.712 -24.203 1.00 11.45 C ATOM 751 CD LYS A 44 23.655 -5.441 -24.172 1.00 73.54 C ATOM 752 CE LYS A 44 24.157 -5.241 -22.751 1.00 60.11 C ATOM 753 NZ LYS A 44 24.510 -6.533 -22.101 1.00 24.55 N ATOM 0 H LYS A 44 19.949 -6.156 -23.105 1.00 1.42 H new ATOM 0 HA LYS A 44 19.359 -3.676 -24.509 1.00 44.52 H new ATOM 0 HB2 LYS A 44 21.780 -3.785 -25.049 1.00 52.35 H new ATOM 0 HB3 LYS A 44 21.471 -3.887 -23.327 1.00 52.35 H new ATOM 0 HG2 LYS A 44 21.874 -6.273 -23.314 1.00 11.45 H new ATOM 0 HG3 LYS A 44 21.921 -6.335 -25.065 1.00 11.45 H new ATOM 0 HD2 LYS A 44 24.186 -6.274 -24.633 1.00 73.54 H new ATOM 0 HD3 LYS A 44 23.877 -4.554 -24.765 1.00 73.54 H new ATOM 0 HE2 LYS A 44 25.031 -4.590 -22.763 1.00 60.11 H new ATOM 0 HE3 LYS A 44 23.391 -4.736 -22.163 1.00 60.11 H new ATOM 0 HZ1 LYS A 44 24.848 -6.354 -21.134 1.00 24.55 H new ATOM 0 HZ2 LYS A 44 23.670 -7.145 -22.067 1.00 24.55 H new ATOM 0 HZ3 LYS A 44 25.259 -7.003 -22.648 1.00 24.55 H new ATOM 767 N TYR A 45 19.597 -6.548 -26.016 1.00 30.34 N ATOM 768 CA TYR A 45 19.418 -7.234 -27.290 1.00 63.12 C ATOM 769 C TYR A 45 18.216 -6.676 -28.045 1.00 72.41 C ATOM 770 O TYR A 45 18.174 -6.705 -29.276 1.00 25.11 O ATOM 771 CB TYR A 45 19.240 -8.736 -27.063 1.00 33.53 C ATOM 772 CG TYR A 45 19.164 -9.537 -28.344 1.00 70.33 C ATOM 773 CD1 TYR A 45 17.989 -9.593 -29.083 1.00 43.43 C ATOM 774 CD2 TYR A 45 20.268 -10.238 -28.814 1.00 32.32 C ATOM 775 CE1 TYR A 45 17.915 -10.323 -30.253 1.00 24.23 C ATOM 776 CE2 TYR A 45 20.203 -10.971 -29.985 1.00 5.24 C ATOM 777 CZ TYR A 45 19.024 -11.010 -30.699 1.00 10.24 C ATOM 778 OH TYR A 45 18.955 -11.739 -31.865 1.00 24.05 O ATOM 0 H TYR A 45 19.646 -7.167 -25.207 1.00 30.34 H new ATOM 0 HA TYR A 45 20.311 -7.068 -27.892 1.00 63.12 H new ATOM 0 HB2 TYR A 45 20.071 -9.105 -26.462 1.00 33.53 H new ATOM 0 HB3 TYR A 45 18.331 -8.903 -26.486 1.00 33.53 H new ATOM 0 HD1 TYR A 45 17.118 -9.056 -28.737 1.00 43.43 H new ATOM 0 HD2 TYR A 45 21.192 -10.210 -28.256 1.00 32.32 H new ATOM 0 HE1 TYR A 45 16.994 -10.356 -30.815 1.00 24.23 H new ATOM 0 HE2 TYR A 45 21.070 -11.509 -30.338 1.00 5.24 H new ATOM 0 HH TYR A 45 19.822 -12.161 -32.039 1.00 24.05 H new ATOM 788 N ARG A 46 17.241 -6.168 -27.300 1.00 65.53 N ATOM 789 CA ARG A 46 16.037 -5.603 -27.897 1.00 73.34 C ATOM 790 C ARG A 46 16.393 -4.564 -28.956 1.00 13.13 C ATOM 791 O ARG A 46 15.681 -4.407 -29.948 1.00 13.21 O ATOM 792 CB ARG A 46 15.157 -4.968 -26.819 1.00 13.31 C ATOM 793 CG ARG A 46 15.704 -3.656 -26.281 1.00 10.02 C ATOM 794 CD ARG A 46 14.779 -3.053 -25.235 1.00 33.23 C ATOM 795 NE ARG A 46 15.462 -2.066 -24.405 1.00 43.00 N ATOM 796 CZ ARG A 46 14.828 -1.140 -23.692 1.00 71.41 C ATOM 797 NH1 ARG A 46 13.505 -1.077 -23.709 1.00 15.34 N ATOM 798 NH2 ARG A 46 15.520 -0.276 -22.961 1.00 44.21 N ATOM 0 H ARG A 46 17.261 -6.136 -26.281 1.00 65.53 H new ATOM 0 HA ARG A 46 15.485 -6.411 -28.376 1.00 73.34 H new ATOM 0 HB2 ARG A 46 14.162 -4.796 -27.229 1.00 13.31 H new ATOM 0 HB3 ARG A 46 15.044 -5.671 -25.993 1.00 13.31 H new ATOM 0 HG2 ARG A 46 16.689 -3.823 -25.844 1.00 10.02 H new ATOM 0 HG3 ARG A 46 15.835 -2.951 -27.102 1.00 10.02 H new ATOM 0 HD2 ARG A 46 13.929 -2.584 -25.730 1.00 33.23 H new ATOM 0 HD3 ARG A 46 14.382 -3.846 -24.602 1.00 33.23 H new ATOM 0 HE ARG A 46 16.481 -2.088 -24.370 1.00 43.00 H new ATOM 0 HH11 ARG A 46 12.970 -1.740 -24.270 1.00 15.34 H new ATOM 0 HH12 ARG A 46 13.021 -0.366 -23.161 1.00 15.34 H new ATOM 0 HH21 ARG A 46 16.539 -0.322 -22.946 1.00 44.21 H new ATOM 0 HH22 ARG A 46 15.033 0.434 -22.414 1.00 44.21 H new ATOM 812 N ARG A 47 17.497 -3.858 -28.738 1.00 12.52 N ATOM 813 CA ARG A 47 17.945 -2.833 -29.674 1.00 61.53 C ATOM 814 C ARG A 47 18.098 -3.408 -31.079 1.00 31.11 C ATOM 815 O ARG A 47 17.862 -2.720 -32.071 1.00 43.23 O ATOM 816 CB ARG A 47 19.274 -2.235 -29.209 1.00 62.24 C ATOM 817 CG ARG A 47 19.114 -1.016 -28.315 1.00 0.31 C ATOM 818 CD ARG A 47 20.322 -0.097 -28.405 1.00 51.02 C ATOM 819 NE ARG A 47 21.510 -0.694 -27.801 1.00 11.00 N ATOM 820 CZ ARG A 47 21.683 -0.820 -26.490 1.00 61.34 C ATOM 821 NH1 ARG A 47 20.749 -0.394 -25.650 1.00 75.45 N ATOM 822 NH2 ARG A 47 22.792 -1.375 -26.016 1.00 1.11 N ATOM 0 H ARG A 47 18.098 -3.976 -27.922 1.00 12.52 H new ATOM 0 HA ARG A 47 17.190 -2.047 -29.702 1.00 61.53 H new ATOM 0 HB2 ARG A 47 19.838 -2.998 -28.672 1.00 62.24 H new ATOM 0 HB3 ARG A 47 19.864 -1.959 -30.083 1.00 62.24 H new ATOM 0 HG2 ARG A 47 18.216 -0.468 -28.602 1.00 0.31 H new ATOM 0 HG3 ARG A 47 18.975 -1.336 -27.282 1.00 0.31 H new ATOM 0 HD2 ARG A 47 20.524 0.134 -29.451 1.00 51.02 H new ATOM 0 HD3 ARG A 47 20.098 0.847 -27.907 1.00 51.02 H new ATOM 0 HE ARG A 47 22.247 -1.033 -28.419 1.00 11.00 H new ATOM 0 HH11 ARG A 47 19.895 0.032 -26.010 1.00 75.45 H new ATOM 0 HH12 ARG A 47 20.885 -0.492 -24.644 1.00 75.45 H new ATOM 0 HH21 ARG A 47 23.512 -1.705 -26.659 1.00 1.11 H new ATOM 0 HH22 ARG A 47 22.924 -1.471 -25.009 1.00 1.11 H new ATOM 836 N MET A 48 18.495 -4.674 -31.154 1.00 31.45 N ATOM 837 CA MET A 48 18.678 -5.342 -32.438 1.00 3.24 C ATOM 838 C MET A 48 17.333 -5.727 -33.047 1.00 52.41 C ATOM 839 O MET A 48 17.179 -5.750 -34.269 1.00 31.12 O ATOM 840 CB MET A 48 19.550 -6.588 -32.269 1.00 10.41 C ATOM 841 CG MET A 48 20.323 -6.963 -33.522 1.00 51.51 C ATOM 842 SD MET A 48 21.978 -6.246 -33.558 1.00 5.50 S ATOM 843 CE MET A 48 21.629 -4.621 -34.225 1.00 43.51 C ATOM 0 H MET A 48 18.696 -5.258 -30.342 1.00 31.45 H new ATOM 0 HA MET A 48 19.177 -4.647 -33.113 1.00 3.24 H new ATOM 0 HB2 MET A 48 20.254 -6.421 -31.454 1.00 10.41 H new ATOM 0 HB3 MET A 48 18.918 -7.427 -31.977 1.00 10.41 H new ATOM 0 HG2 MET A 48 20.400 -8.048 -33.585 1.00 51.51 H new ATOM 0 HG3 MET A 48 19.768 -6.631 -34.400 1.00 51.51 H new ATOM 0 HE1 MET A 48 22.497 -4.260 -34.776 1.00 43.51 H new ATOM 0 HE2 MET A 48 20.772 -4.680 -34.896 1.00 43.51 H new ATOM 0 HE3 MET A 48 21.405 -3.933 -33.409 1.00 43.51 H new ATOM 853 N LEU A 49 16.364 -6.027 -32.190 1.00 72.25 N ATOM 854 CA LEU A 49 15.033 -6.411 -32.644 1.00 34.42 C ATOM 855 C LEU A 49 14.357 -5.261 -33.385 1.00 73.23 C ATOM 856 O LEU A 49 14.252 -5.275 -34.612 1.00 33.54 O ATOM 857 CB LEU A 49 14.171 -6.843 -31.456 1.00 52.54 C ATOM 858 CG LEU A 49 14.029 -8.351 -31.244 1.00 42.41 C ATOM 859 CD1 LEU A 49 14.889 -8.808 -30.076 1.00 34.12 C ATOM 860 CD2 LEU A 49 12.571 -8.720 -31.012 1.00 64.21 C ATOM 0 H LEU A 49 16.475 -6.012 -31.176 1.00 72.25 H new ATOM 0 HA LEU A 49 15.140 -7.250 -33.332 1.00 34.42 H new ATOM 0 HB2 LEU A 49 14.591 -6.407 -30.550 1.00 52.54 H new ATOM 0 HB3 LEU A 49 13.175 -6.418 -31.582 1.00 52.54 H new ATOM 0 HG LEU A 49 14.374 -8.861 -32.144 1.00 42.41 H new ATOM 0 HD11 LEU A 49 14.776 -9.883 -29.940 1.00 34.12 H new ATOM 0 HD12 LEU A 49 15.934 -8.576 -30.281 1.00 34.12 H new ATOM 0 HD13 LEU A 49 14.574 -8.292 -29.169 1.00 34.12 H new ATOM 0 HD21 LEU A 49 12.487 -9.797 -30.863 1.00 64.21 H new ATOM 0 HD22 LEU A 49 12.201 -8.201 -30.128 1.00 64.21 H new ATOM 0 HD23 LEU A 49 11.979 -8.427 -31.879 1.00 64.21 H new