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= -0.261 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 156:sc= 0.354 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc= -0.0161 USER MOD Single : A 7 LYS NZ :NH3+ -119:sc= -0.579 (180deg=-3.8!) 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= -0.148 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0164 (180deg=-0.131) 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 -174:sc= -2.31 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 5.743 2.009 1.336 1.00 51.21 N ATOM 143 CA LYS A 7 5.226 2.335 0.012 1.00 21.42 C ATOM 144 C LYS A 7 5.964 3.532 -0.581 1.00 14.40 C ATOM 145 O LYS A 7 6.847 4.107 0.056 1.00 52.23 O ATOM 146 CB LYS A 7 3.727 2.632 0.086 1.00 71.33 C ATOM 147 CG LYS A 7 3.346 3.561 1.226 1.00 35.32 C ATOM 148 CD LYS A 7 2.314 2.925 2.142 1.00 3.22 C ATOM 149 CE LYS A 7 1.025 2.611 1.398 1.00 23.35 C ATOM 150 NZ LYS A 7 -0.047 2.145 2.319 1.00 54.11 N ATOM 0 HA LYS A 7 5.388 1.473 -0.636 1.00 21.42 H new ATOM 0 HB2 LYS A 7 3.406 3.076 -0.856 1.00 71.33 H new ATOM 0 HB3 LYS A 7 3.184 1.693 0.197 1.00 71.33 H new ATOM 0 HG2 LYS A 7 4.236 3.817 1.801 1.00 35.32 H new ATOM 0 HG3 LYS A 7 2.950 4.492 0.821 1.00 35.32 H new ATOM 0 HD2 LYS A 7 2.721 2.009 2.569 1.00 3.22 H new ATOM 0 HD3 LYS A 7 2.101 3.597 2.973 1.00 3.22 H new ATOM 0 HE2 LYS A 7 0.686 3.501 0.867 1.00 23.35 H new ATOM 0 HE3 LYS A 7 1.217 1.845 0.647 1.00 23.35 H new ATOM 0 HZ1 LYS A 7 -0.334 1.180 2.058 1.00 54.11 H new ATOM 0 HZ2 LYS A 7 0.309 2.147 3.296 1.00 54.11 H new ATOM 0 HZ3 LYS A 7 -0.867 2.781 2.248 1.00 54.11 H new ATOM 164 N LYS A 8 5.595 3.904 -1.802 1.00 55.22 N ATOM 165 CA LYS A 8 6.218 5.033 -2.479 1.00 22.20 C ATOM 166 C LYS A 8 5.198 5.796 -3.318 1.00 21.10 C ATOM 167 O LYS A 8 4.243 5.213 -3.833 1.00 10.15 O ATOM 168 CB LYS A 8 7.367 4.551 -3.369 1.00 51.24 C ATOM 169 CG LYS A 8 8.205 5.678 -3.945 1.00 24.40 C ATOM 170 CD LYS A 8 9.198 5.165 -4.975 1.00 42.43 C ATOM 171 CE LYS A 8 8.508 4.801 -6.280 1.00 74.02 C ATOM 172 NZ LYS A 8 9.374 3.956 -7.148 1.00 71.12 N ATOM 0 H LYS A 8 4.866 3.439 -2.343 1.00 55.22 H new ATOM 0 HA LYS A 8 6.613 5.706 -1.718 1.00 22.20 H new ATOM 0 HB2 LYS A 8 8.012 3.890 -2.789 1.00 51.24 H new ATOM 0 HB3 LYS A 8 6.957 3.959 -4.188 1.00 51.24 H new ATOM 0 HG2 LYS A 8 7.552 6.419 -4.406 1.00 24.40 H new ATOM 0 HG3 LYS A 8 8.741 6.182 -3.141 1.00 24.40 H new ATOM 0 HD2 LYS A 8 9.955 5.926 -5.162 1.00 42.43 H new ATOM 0 HD3 LYS A 8 9.715 4.291 -4.580 1.00 42.43 H new ATOM 0 HE2 LYS A 8 7.581 4.270 -6.065 1.00 74.02 H new ATOM 0 HE3 LYS A 8 8.237 5.712 -6.814 1.00 74.02 H new ATOM 0 HZ1 LYS A 8 8.868 3.729 -8.028 1.00 71.12 H new ATOM 0 HZ2 LYS A 8 10.248 4.472 -7.375 1.00 71.12 H new ATOM 0 HZ3 LYS A 8 9.612 3.075 -6.649 1.00 71.12 H new ATOM 186 N CYS A 9 5.406 7.100 -3.452 1.00 64.44 N ATOM 187 CA CYS A 9 4.504 7.943 -4.230 1.00 3.52 C ATOM 188 C CYS A 9 4.673 7.687 -5.724 1.00 63.01 C ATOM 189 O CYS A 9 5.733 7.925 -6.304 1.00 11.35 O ATOM 190 CB CYS A 9 4.758 9.419 -3.921 1.00 71.13 C ATOM 191 SG CYS A 9 3.591 10.550 -4.713 1.00 62.13 S ATOM 0 H CYS A 9 6.191 7.598 -3.032 1.00 64.44 H new ATOM 0 HA CYS A 9 3.481 7.692 -3.951 1.00 3.52 H new ATOM 0 HB2 CYS A 9 4.714 9.566 -2.842 1.00 71.13 H new ATOM 0 HB3 CYS A 9 5.769 9.677 -4.237 1.00 71.13 H new ATOM 0 HG CYS A 9 2.573 10.742 -3.928 1.00 62.13 H new ATOM 196 N PRO A 10 3.605 7.189 -6.364 1.00 63.02 N ATOM 197 CA PRO A 10 3.610 6.889 -7.799 1.00 3.14 C ATOM 198 C PRO A 10 3.659 8.151 -8.654 1.00 74.23 C ATOM 199 O PRO A 10 3.779 8.079 -9.878 1.00 33.55 O ATOM 200 CB PRO A 10 2.288 6.149 -8.011 1.00 62.22 C ATOM 201 CG PRO A 10 1.405 6.627 -6.910 1.00 55.43 C ATOM 202 CD PRO A 10 2.309 6.883 -5.736 1.00 72.22 C ATOM 0 HA PRO A 10 4.488 6.313 -8.093 1.00 3.14 H new ATOM 0 HB2 PRO A 10 1.860 6.375 -8.988 1.00 62.22 H new ATOM 0 HB3 PRO A 10 2.427 5.069 -7.966 1.00 62.22 H new ATOM 0 HG2 PRO A 10 0.876 7.535 -7.200 1.00 55.43 H new ATOM 0 HG3 PRO A 10 0.649 5.882 -6.665 1.00 55.43 H new ATOM 0 HD2 PRO A 10 1.951 7.713 -5.127 1.00 72.22 H new ATOM 0 HD3 PRO A 10 2.375 6.013 -5.082 1.00 72.22 H new ATOM 210 N LYS A 11 3.563 9.305 -8.004 1.00 43.22 N ATOM 211 CA LYS A 11 3.597 10.583 -8.705 1.00 32.11 C ATOM 212 C LYS A 11 5.011 11.157 -8.723 1.00 13.12 C ATOM 213 O LYS A 11 5.493 11.612 -9.761 1.00 24.01 O ATOM 214 CB LYS A 11 2.641 11.578 -8.043 1.00 12.11 C ATOM 215 CG LYS A 11 1.433 11.921 -8.898 1.00 3.34 C ATOM 216 CD LYS A 11 0.608 10.687 -9.220 1.00 3.12 C ATOM 217 CE LYS A 11 -0.871 11.020 -9.336 1.00 62.34 C ATOM 218 NZ LYS A 11 -1.729 9.833 -9.070 1.00 51.33 N ATOM 0 H LYS A 11 3.461 9.382 -6.992 1.00 43.22 H new ATOM 0 HA LYS A 11 3.279 10.412 -9.734 1.00 32.11 H new ATOM 0 HB2 LYS A 11 2.299 11.164 -7.094 1.00 12.11 H new ATOM 0 HB3 LYS A 11 3.185 12.494 -7.813 1.00 12.11 H new ATOM 0 HG2 LYS A 11 0.812 12.649 -8.376 1.00 3.34 H new ATOM 0 HG3 LYS A 11 1.764 12.390 -9.825 1.00 3.34 H new ATOM 0 HD2 LYS A 11 0.958 10.248 -10.154 1.00 3.12 H new ATOM 0 HD3 LYS A 11 0.753 9.938 -8.442 1.00 3.12 H new ATOM 0 HE2 LYS A 11 -1.121 11.814 -8.632 1.00 62.34 H new ATOM 0 HE3 LYS A 11 -1.080 11.403 -10.335 1.00 62.34 H new ATOM 0 HZ1 LYS A 11 -2.730 10.101 -9.159 1.00 51.33 H new ATOM 0 HZ2 LYS A 11 -1.509 9.084 -9.758 1.00 51.33 H new ATOM 0 HZ3 LYS A 11 -1.549 9.483 -8.107 1.00 51.33 H new ATOM 232 N CYS A 12 5.670 11.128 -7.570 1.00 72.13 N ATOM 233 CA CYS A 12 7.030 11.645 -7.453 1.00 74.24 C ATOM 234 C CYS A 12 8.035 10.505 -7.331 1.00 12.25 C ATOM 235 O CYS A 12 8.971 10.400 -8.121 1.00 61.23 O ATOM 236 CB CYS A 12 7.143 12.573 -6.245 1.00 42.34 C ATOM 237 SG CYS A 12 5.742 13.700 -6.046 1.00 42.32 S ATOM 0 H CYS A 12 5.286 10.752 -6.703 1.00 72.13 H new ATOM 0 HA CYS A 12 7.257 12.210 -8.357 1.00 74.24 H new ATOM 0 HB2 CYS A 12 7.240 11.968 -5.343 1.00 42.34 H new ATOM 0 HB3 CYS A 12 8.057 13.159 -6.335 1.00 42.34 H new ATOM 0 HG CYS A 12 5.929 14.443 -4.996 1.00 42.32 H new ATOM 242 N GLY A 13 7.836 9.652 -6.329 1.00 53.13 N ATOM 243 CA GLY A 13 8.734 8.532 -6.119 1.00 72.34 C ATOM 244 C GLY A 13 9.399 8.570 -4.758 1.00 11.33 C ATOM 245 O GLY A 13 10.516 8.078 -4.590 1.00 35.11 O ATOM 0 H GLY A 13 7.069 9.718 -5.660 1.00 53.13 H new ATOM 0 HA2 GLY A 13 8.178 7.600 -6.222 1.00 72.34 H new ATOM 0 HA3 GLY A 13 9.500 8.534 -6.894 1.00 72.34 H new ATOM 249 N LEU A 14 8.714 9.156 -3.782 1.00 51.21 N ATOM 250 CA LEU A 14 9.245 9.258 -2.428 1.00 24.34 C ATOM 251 C LEU A 14 8.759 8.099 -1.564 1.00 2.25 C ATOM 252 O LEU A 14 7.572 7.772 -1.556 1.00 21.12 O ATOM 253 CB LEU A 14 8.832 10.589 -1.796 1.00 31.43 C ATOM 254 CG LEU A 14 8.795 10.624 -0.268 1.00 55.10 C ATOM 255 CD1 LEU A 14 10.177 10.355 0.307 1.00 54.33 C ATOM 256 CD2 LEU A 14 8.261 11.962 0.223 1.00 33.54 C ATOM 0 H LEU A 14 7.789 9.568 -3.904 1.00 51.21 H new ATOM 0 HA LEU A 14 10.333 9.212 -2.486 1.00 24.34 H new ATOM 0 HB2 LEU A 14 9.520 11.361 -2.140 1.00 31.43 H new ATOM 0 HB3 LEU A 14 7.843 10.854 -2.170 1.00 31.43 H new ATOM 0 HG LEU A 14 8.122 9.839 0.077 1.00 55.10 H new ATOM 0 HD11 LEU A 14 10.130 10.384 1.396 1.00 54.33 H new ATOM 0 HD12 LEU A 14 10.520 9.372 -0.015 1.00 54.33 H new ATOM 0 HD13 LEU A 14 10.873 11.116 -0.047 1.00 54.33 H new ATOM 0 HD21 LEU A 14 8.242 11.968 1.313 1.00 33.54 H new ATOM 0 HD22 LEU A 14 8.907 12.764 -0.133 1.00 33.54 H new ATOM 0 HD23 LEU A 14 7.251 12.113 -0.158 1.00 33.54 H new ATOM 268 N TYR A 15 9.684 7.485 -0.834 1.00 50.42 N ATOM 269 CA TYR A 15 9.350 6.362 0.035 1.00 43.45 C ATOM 270 C TYR A 15 8.848 6.852 1.390 1.00 45.33 C ATOM 271 O TYR A 15 9.318 7.864 1.911 1.00 12.42 O ATOM 272 CB TYR A 15 10.569 5.458 0.227 1.00 44.02 C ATOM 273 CG TYR A 15 10.753 4.447 -0.882 1.00 71.11 C ATOM 274 CD1 TYR A 15 10.140 3.201 -0.822 1.00 61.14 C ATOM 275 CD2 TYR A 15 11.540 4.736 -1.990 1.00 4.11 C ATOM 276 CE1 TYR A 15 10.306 2.274 -1.833 1.00 41.11 C ATOM 277 CE2 TYR A 15 11.711 3.816 -3.005 1.00 61.44 C ATOM 278 CZ TYR A 15 11.092 2.586 -2.922 1.00 53.22 C ATOM 279 OH TYR A 15 11.260 1.666 -3.932 1.00 21.01 O ATOM 0 H TYR A 15 10.670 7.746 -0.827 1.00 50.42 H new ATOM 0 HA TYR A 15 8.554 5.791 -0.442 1.00 43.45 H new ATOM 0 HB2 TYR A 15 11.463 6.077 0.295 1.00 44.02 H new ATOM 0 HB3 TYR A 15 10.474 4.931 1.176 1.00 44.02 H new ATOM 0 HD1 TYR A 15 9.523 2.953 0.029 1.00 61.14 H new ATOM 0 HD2 TYR A 15 12.027 5.698 -2.058 1.00 4.11 H new ATOM 0 HE1 TYR A 15 9.823 1.310 -1.771 1.00 41.11 H new ATOM 0 HE2 TYR A 15 12.326 4.058 -3.859 1.00 61.44 H new ATOM 0 HH TYR A 15 11.841 2.043 -4.625 1.00 21.01 H new ATOM 289 N THR A 16 7.889 6.126 1.956 1.00 50.32 N ATOM 290 CA THR A 16 7.321 6.485 3.250 1.00 62.31 C ATOM 291 C THR A 16 6.338 5.425 3.732 1.00 4.14 C ATOM 292 O THR A 16 6.039 4.468 3.016 1.00 23.43 O ATOM 293 CB THR A 16 6.602 7.846 3.189 1.00 65.11 C ATOM 294 OG1 THR A 16 6.203 8.248 4.505 1.00 71.14 O ATOM 295 CG2 THR A 16 5.382 7.774 2.284 1.00 53.13 C ATOM 0 H THR A 16 7.489 5.286 1.539 1.00 50.32 H new ATOM 0 HA THR A 16 8.152 6.552 3.953 1.00 62.31 H new ATOM 0 HB THR A 16 7.295 8.580 2.779 1.00 65.11 H new ATOM 0 HG1 THR A 16 5.748 9.115 4.458 1.00 71.14 H new ATOM 0 HG21 THR A 16 4.891 8.747 2.257 1.00 53.13 H new ATOM 0 HG22 THR A 16 5.692 7.496 1.277 1.00 53.13 H new ATOM 0 HG23 THR A 16 4.687 7.028 2.669 1.00 53.13 H new ATOM 303 N LEU A 17 5.837 5.601 4.950 1.00 40.31 N ATOM 304 CA LEU A 17 4.886 4.658 5.529 1.00 50.23 C ATOM 305 C LEU A 17 3.616 5.374 5.980 1.00 73.22 C ATOM 306 O LEU A 17 2.710 4.758 6.543 1.00 64.41 O ATOM 307 CB LEU A 17 5.519 3.925 6.712 1.00 35.00 C ATOM 308 CG LEU A 17 6.644 2.947 6.371 1.00 33.41 C ATOM 309 CD1 LEU A 17 7.733 2.996 7.430 1.00 24.43 C ATOM 310 CD2 LEU A 17 6.098 1.533 6.229 1.00 41.41 C ATOM 0 H LEU A 17 6.073 6.387 5.555 1.00 40.31 H new ATOM 0 HA LEU A 17 4.619 3.932 4.761 1.00 50.23 H new ATOM 0 HB2 LEU A 17 5.909 4.668 7.408 1.00 35.00 H new ATOM 0 HB3 LEU A 17 4.735 3.378 7.236 1.00 35.00 H new ATOM 0 HG LEU A 17 7.080 3.244 5.417 1.00 33.41 H new ATOM 0 HD11 LEU A 17 8.525 2.293 7.170 1.00 24.43 H new ATOM 0 HD12 LEU A 17 8.145 4.004 7.482 1.00 24.43 H new ATOM 0 HD13 LEU A 17 7.311 2.726 8.398 1.00 24.43 H new ATOM 0 HD21 LEU A 17 6.913 0.851 5.986 1.00 41.41 H new ATOM 0 HD22 LEU A 17 5.635 1.226 7.167 1.00 41.41 H new ATOM 0 HD23 LEU A 17 5.355 1.508 5.432 1.00 41.41 H new ATOM 322 N LYS A 18 3.557 6.677 5.728 1.00 51.40 N ATOM 323 CA LYS A 18 2.398 7.478 6.105 1.00 54.34 C ATOM 324 C LYS A 18 1.259 7.290 5.107 1.00 4.22 C ATOM 325 O LYS A 18 0.183 7.863 5.267 1.00 53.52 O ATOM 326 CB LYS A 18 2.779 8.957 6.187 1.00 11.22 C ATOM 327 CG LYS A 18 4.013 9.222 7.033 1.00 54.41 C ATOM 328 CD LYS A 18 3.857 8.660 8.437 1.00 24.13 C ATOM 329 CE LYS A 18 2.690 9.305 9.168 1.00 22.22 C ATOM 330 NZ LYS A 18 2.907 10.763 9.383 1.00 10.23 N ATOM 0 H LYS A 18 4.299 7.201 5.264 1.00 51.40 H new ATOM 0 HA LYS A 18 2.059 7.142 7.085 1.00 54.34 H new ATOM 0 HB2 LYS A 18 2.952 9.335 5.179 1.00 11.22 H new ATOM 0 HB3 LYS A 18 1.940 9.517 6.599 1.00 11.22 H new ATOM 0 HG2 LYS A 18 4.885 8.775 6.556 1.00 54.41 H new ATOM 0 HG3 LYS A 18 4.194 10.295 7.088 1.00 54.41 H new ATOM 0 HD2 LYS A 18 3.704 7.582 8.384 1.00 24.13 H new ATOM 0 HD3 LYS A 18 4.776 8.824 9.000 1.00 24.13 H new ATOM 0 HE2 LYS A 18 1.775 9.155 8.595 1.00 22.22 H new ATOM 0 HE3 LYS A 18 2.548 8.813 10.130 1.00 22.22 H new ATOM 0 HZ1 LYS A 18 2.178 11.131 10.027 1.00 10.23 H new ATOM 0 HZ2 LYS A 18 3.847 10.916 9.801 1.00 10.23 H new ATOM 0 HZ3 LYS A 18 2.848 11.261 8.472 1.00 10.23 H new ATOM 344 N GLU A 19 1.506 6.484 4.080 1.00 55.54 N ATOM 345 CA GLU A 19 0.499 6.221 3.058 1.00 30.41 C ATOM 346 C GLU A 19 0.176 7.490 2.274 1.00 50.20 C ATOM 347 O GLU A 19 -0.754 7.513 1.467 1.00 62.23 O ATOM 348 CB GLU A 19 -0.775 5.663 3.696 1.00 63.33 C ATOM 349 CG GLU A 19 -0.526 4.483 4.620 1.00 4.43 C ATOM 350 CD GLU A 19 -1.645 3.462 4.576 1.00 74.05 C ATOM 351 OE1 GLU A 19 -2.802 3.860 4.327 1.00 52.13 O ATOM 352 OE2 GLU A 19 -1.365 2.264 4.790 1.00 35.13 O ATOM 0 H GLU A 19 2.393 6.002 3.933 1.00 55.54 H new ATOM 0 HA GLU A 19 0.904 5.481 2.367 1.00 30.41 H new ATOM 0 HB2 GLU A 19 -1.267 6.456 4.258 1.00 63.33 H new ATOM 0 HB3 GLU A 19 -1.463 5.357 2.907 1.00 63.33 H new ATOM 0 HG2 GLU A 19 0.412 4.001 4.343 1.00 4.43 H new ATOM 0 HG3 GLU A 19 -0.409 4.845 5.642 1.00 4.43 H new ATOM 359 N ILE A 20 0.948 8.542 2.518 1.00 25.45 N ATOM 360 CA ILE A 20 0.745 9.814 1.836 1.00 34.44 C ATOM 361 C ILE A 20 2.076 10.500 1.542 1.00 53.21 C ATOM 362 O ILE A 20 3.023 10.397 2.322 1.00 21.32 O ATOM 363 CB ILE A 20 -0.136 10.764 2.668 1.00 40.34 C ATOM 364 CG1 ILE A 20 -1.491 10.115 2.959 1.00 40.01 C ATOM 365 CG2 ILE A 20 -0.322 12.087 1.941 1.00 41.34 C ATOM 366 CD1 ILE A 20 -2.370 9.977 1.736 1.00 24.14 C ATOM 0 H ILE A 20 1.721 8.539 3.184 1.00 25.45 H new ATOM 0 HA ILE A 20 0.239 9.591 0.897 1.00 34.44 H new ATOM 0 HB ILE A 20 0.363 10.960 3.617 1.00 40.34 H new ATOM 0 HG12 ILE A 20 -1.327 9.128 3.391 1.00 40.01 H new ATOM 0 HG13 ILE A 20 -2.015 10.708 3.708 1.00 40.01 H new ATOM 0 HG21 ILE A 20 -0.947 12.748 2.542 1.00 41.34 H new ATOM 0 HG22 ILE A 20 0.650 12.554 1.780 1.00 41.34 H new ATOM 0 HG23 ILE A 20 -0.802 11.909 0.979 1.00 41.34 H new ATOM 0 HD11 ILE A 20 -3.314 9.509 2.017 1.00 24.14 H new ATOM 0 HD12 ILE A 20 -2.565 10.963 1.315 1.00 24.14 H new ATOM 0 HD13 ILE A 20 -1.866 9.359 0.993 1.00 24.14 H new ATOM 378 N CYS A 21 2.137 11.199 0.415 1.00 41.10 N ATOM 379 CA CYS A 21 3.351 11.904 0.018 1.00 34.42 C ATOM 380 C CYS A 21 3.396 13.299 0.632 1.00 52.10 C ATOM 381 O CYS A 21 2.610 14.181 0.286 1.00 2.02 O ATOM 382 CB CYS A 21 3.435 12.001 -1.505 1.00 74.32 C ATOM 383 SG CYS A 21 4.910 12.852 -2.113 1.00 13.25 S ATOM 0 H CYS A 21 1.361 11.293 -0.240 1.00 41.10 H new ATOM 0 HA CYS A 21 4.206 11.338 0.386 1.00 34.42 H new ATOM 0 HB2 CYS A 21 3.411 10.995 -1.924 1.00 74.32 H new ATOM 0 HB3 CYS A 21 2.551 12.521 -1.874 1.00 74.32 H new ATOM 0 HG CYS A 21 5.170 12.458 -3.324 1.00 13.25 H new ATOM 388 N PRO A 22 4.336 13.505 1.566 1.00 61.21 N ATOM 389 CA PRO A 22 4.505 14.792 2.248 1.00 13.25 C ATOM 390 C PRO A 22 5.050 15.873 1.322 1.00 61.43 C ATOM 391 O PRO A 22 5.146 17.040 1.701 1.00 2.20 O ATOM 392 CB PRO A 22 5.516 14.476 3.354 1.00 3.31 C ATOM 393 CG PRO A 22 6.279 13.302 2.846 1.00 62.04 C ATOM 394 CD PRO A 22 5.307 12.499 2.027 1.00 55.41 C ATOM 0 HA PRO A 22 3.557 15.186 2.616 1.00 13.25 H new ATOM 0 HB2 PRO A 22 6.174 15.324 3.543 1.00 3.31 H new ATOM 0 HB3 PRO A 22 5.015 14.246 4.294 1.00 3.31 H new ATOM 0 HG2 PRO A 22 7.128 13.621 2.242 1.00 62.04 H new ATOM 0 HG3 PRO A 22 6.678 12.710 3.670 1.00 62.04 H new ATOM 0 HD2 PRO A 22 5.800 12.003 1.191 1.00 55.41 H new ATOM 0 HD3 PRO A 22 4.828 11.721 2.621 1.00 55.41 H new ATOM 402 N LYS A 23 5.405 15.478 0.104 1.00 2.31 N ATOM 403 CA LYS A 23 5.938 16.413 -0.879 1.00 12.42 C ATOM 404 C LYS A 23 4.811 17.126 -1.620 1.00 11.14 C ATOM 405 O LYS A 23 4.688 18.350 -1.550 1.00 40.43 O ATOM 406 CB LYS A 23 6.834 15.678 -1.878 1.00 31.50 C ATOM 407 CG LYS A 23 8.212 16.300 -2.033 1.00 42.13 C ATOM 408 CD LYS A 23 8.977 16.290 -0.721 1.00 25.45 C ATOM 409 CE LYS A 23 10.459 16.024 -0.943 1.00 74.24 C ATOM 410 NZ LYS A 23 11.217 17.279 -1.195 1.00 63.12 N ATOM 0 H LYS A 23 5.333 14.516 -0.226 1.00 2.31 H new ATOM 0 HA LYS A 23 6.530 17.160 -0.349 1.00 12.42 H new ATOM 0 HB2 LYS A 23 6.946 14.642 -1.558 1.00 31.50 H new ATOM 0 HB3 LYS A 23 6.341 15.660 -2.850 1.00 31.50 H new ATOM 0 HG2 LYS A 23 8.776 15.754 -2.789 1.00 42.13 H new ATOM 0 HG3 LYS A 23 8.112 17.325 -2.389 1.00 42.13 H new ATOM 0 HD2 LYS A 23 8.850 17.248 -0.217 1.00 25.45 H new ATOM 0 HD3 LYS A 23 8.563 15.526 -0.063 1.00 25.45 H new ATOM 0 HE2 LYS A 23 10.872 15.520 -0.069 1.00 74.24 H new ATOM 0 HE3 LYS A 23 10.584 15.349 -1.789 1.00 74.24 H new ATOM 0 HZ1 LYS A 23 12.222 17.054 -1.341 1.00 63.12 H new ATOM 0 HZ2 LYS A 23 10.840 17.748 -2.043 1.00 63.12 H new ATOM 0 HZ3 LYS A 23 11.120 17.914 -0.377 1.00 63.12 H new ATOM 424 N CYS A 24 3.992 16.354 -2.325 1.00 64.22 N ATOM 425 CA CYS A 24 2.875 16.913 -3.078 1.00 62.04 C ATOM 426 C CYS A 24 1.567 16.750 -2.311 1.00 53.30 C ATOM 427 O CYS A 24 0.697 17.618 -2.355 1.00 63.14 O ATOM 428 CB CYS A 24 2.766 16.238 -4.446 1.00 54.45 C ATOM 429 SG CYS A 24 2.429 14.463 -4.367 1.00 34.42 S ATOM 0 H CYS A 24 4.080 15.340 -2.391 1.00 64.22 H new ATOM 0 HA CYS A 24 3.061 17.977 -3.221 1.00 62.04 H new ATOM 0 HB2 CYS A 24 1.974 16.723 -5.016 1.00 54.45 H new ATOM 0 HB3 CYS A 24 3.695 16.397 -4.993 1.00 54.45 H new ATOM 0 HG CYS A 24 3.306 13.889 -3.599 1.00 34.42 H new ATOM 434 N GLY A 25 1.435 15.629 -1.608 1.00 2.32 N ATOM 435 CA GLY A 25 0.230 15.372 -0.841 1.00 73.44 C ATOM 436 C GLY A 25 -0.664 14.338 -1.497 1.00 73.51 C ATOM 437 O GLY A 25 -1.883 14.373 -1.338 1.00 54.40 O ATOM 0 H GLY A 25 2.141 14.895 -1.556 1.00 2.32 H new ATOM 0 HA2 GLY A 25 0.504 15.030 0.157 1.00 73.44 H new ATOM 0 HA3 GLY A 25 -0.325 16.302 -0.718 1.00 73.44 H new ATOM 441 N GLU A 26 -0.056 13.416 -2.238 1.00 65.24 N ATOM 442 CA GLU A 26 -0.806 12.369 -2.923 1.00 44.41 C ATOM 443 C GLU A 26 -0.556 11.010 -2.276 1.00 14.02 C ATOM 444 O GLU A 26 0.571 10.685 -1.903 1.00 32.52 O ATOM 445 CB GLU A 26 -0.423 12.321 -4.403 1.00 25.44 C ATOM 446 CG GLU A 26 -0.990 11.120 -5.139 1.00 74.31 C ATOM 447 CD GLU A 26 -2.468 10.917 -4.875 1.00 44.42 C ATOM 448 OE1 GLU A 26 -3.193 11.927 -4.753 1.00 45.00 O ATOM 449 OE2 GLU A 26 -2.902 9.750 -4.787 1.00 73.12 O ATOM 0 H GLU A 26 0.953 13.373 -2.379 1.00 65.24 H new ATOM 0 HA GLU A 26 -1.867 12.603 -2.838 1.00 44.41 H new ATOM 0 HB2 GLU A 26 -0.771 13.232 -4.889 1.00 25.44 H new ATOM 0 HB3 GLU A 26 0.664 12.309 -4.488 1.00 25.44 H new ATOM 0 HG2 GLU A 26 -0.830 11.247 -6.210 1.00 74.31 H new ATOM 0 HG3 GLU A 26 -0.445 10.225 -4.839 1.00 74.31 H new ATOM 456 N LYS A 27 -1.616 10.220 -2.146 1.00 72.35 N ATOM 457 CA LYS A 27 -1.514 8.895 -1.546 1.00 74.34 C ATOM 458 C LYS A 27 -0.390 8.090 -2.192 1.00 4.24 C ATOM 459 O LYS A 27 -0.188 8.147 -3.406 1.00 15.54 O ATOM 460 CB LYS A 27 -2.840 8.143 -1.691 1.00 2.21 C ATOM 461 CG LYS A 27 -2.745 6.670 -1.338 1.00 13.25 C ATOM 462 CD LYS A 27 -4.032 6.162 -0.711 1.00 41.12 C ATOM 463 CE LYS A 27 -3.777 5.519 0.644 1.00 62.32 C ATOM 464 NZ LYS A 27 -4.831 4.527 0.995 1.00 25.45 N ATOM 0 H LYS A 27 -2.556 10.474 -2.448 1.00 72.35 H new ATOM 0 HA LYS A 27 -1.287 9.020 -0.487 1.00 74.34 H new ATOM 0 HB2 LYS A 27 -3.587 8.614 -1.052 1.00 2.21 H new ATOM 0 HB3 LYS A 27 -3.193 8.240 -2.718 1.00 2.21 H new ATOM 0 HG2 LYS A 27 -2.525 6.093 -2.236 1.00 13.25 H new ATOM 0 HG3 LYS A 27 -1.916 6.513 -0.647 1.00 13.25 H new ATOM 0 HD2 LYS A 27 -4.733 6.989 -0.596 1.00 41.12 H new ATOM 0 HD3 LYS A 27 -4.501 5.437 -1.376 1.00 41.12 H new ATOM 0 HE2 LYS A 27 -2.804 5.027 0.635 1.00 62.32 H new ATOM 0 HE3 LYS A 27 -3.736 6.292 1.411 1.00 62.32 H new ATOM 0 HZ1 LYS A 27 -4.621 4.112 1.925 1.00 25.45 H new ATOM 0 HZ2 LYS A 27 -5.756 5.001 1.028 1.00 25.45 H new ATOM 0 HZ3 LYS A 27 -4.853 3.775 0.277 1.00 25.45 H new ATOM 478 N THR A 28 0.341 7.340 -1.372 1.00 4.31 N ATOM 479 CA THR A 28 1.444 6.524 -1.862 1.00 52.22 C ATOM 480 C THR A 28 0.979 5.110 -2.191 1.00 23.05 C ATOM 481 O THR A 28 -0.049 4.653 -1.693 1.00 55.13 O ATOM 482 CB THR A 28 2.589 6.450 -0.834 1.00 53.54 C ATOM 483 OG1 THR A 28 2.057 6.498 0.495 1.00 12.03 O ATOM 484 CG2 THR A 28 3.571 7.594 -1.034 1.00 43.43 C ATOM 0 H THR A 28 0.188 7.281 -0.365 1.00 4.31 H new ATOM 0 HA THR A 28 1.811 7.003 -2.770 1.00 52.22 H new ATOM 0 HB THR A 28 3.119 5.509 -0.980 1.00 53.54 H new ATOM 0 HG1 THR A 28 2.793 6.546 1.140 1.00 12.03 H new ATOM 0 HG21 THR A 28 4.370 7.520 -0.297 1.00 43.43 H new ATOM 0 HG22 THR A 28 3.996 7.538 -2.036 1.00 43.43 H new ATOM 0 HG23 THR A 28 3.052 8.545 -0.913 1.00 43.43 H new ATOM 492 N VAL A 29 1.743 4.421 -3.032 1.00 24.12 N ATOM 493 CA VAL A 29 1.411 3.057 -3.425 1.00 53.34 C ATOM 494 C VAL A 29 2.644 2.162 -3.401 1.00 54.12 C ATOM 495 O VAL A 29 3.775 2.645 -3.439 1.00 0.30 O ATOM 496 CB VAL A 29 0.787 3.016 -4.833 1.00 51.32 C ATOM 497 CG1 VAL A 29 -0.404 3.958 -4.919 1.00 23.24 C ATOM 498 CG2 VAL A 29 1.829 3.362 -5.887 1.00 71.03 C ATOM 0 H VAL A 29 2.597 4.785 -3.455 1.00 24.12 H new ATOM 0 HA VAL A 29 0.684 2.687 -2.702 1.00 53.34 H new ATOM 0 HB VAL A 29 0.432 2.003 -5.024 1.00 51.32 H new ATOM 0 HG11 VAL A 29 -0.831 3.915 -5.921 1.00 23.24 H new ATOM 0 HG12 VAL A 29 -1.158 3.659 -4.190 1.00 23.24 H new ATOM 0 HG13 VAL A 29 -0.078 4.976 -4.707 1.00 23.24 H new ATOM 0 HG21 VAL A 29 1.371 3.328 -6.876 1.00 71.03 H new ATOM 0 HG22 VAL A 29 2.217 4.364 -5.700 1.00 71.03 H new ATOM 0 HG23 VAL A 29 2.646 2.642 -5.841 1.00 71.03 H new ATOM 508 N ILE A 30 2.417 0.853 -3.338 1.00 65.14 N ATOM 509 CA ILE A 30 3.510 -0.111 -3.310 1.00 43.23 C ATOM 510 C ILE A 30 4.302 -0.080 -4.613 1.00 13.03 C ATOM 511 O ILE A 30 3.806 -0.443 -5.679 1.00 75.35 O ATOM 512 CB ILE A 30 2.993 -1.541 -3.071 1.00 1.43 C ATOM 513 CG1 ILE A 30 2.102 -1.583 -1.826 1.00 71.33 C ATOM 514 CG2 ILE A 30 4.158 -2.508 -2.925 1.00 63.44 C ATOM 515 CD1 ILE A 30 2.808 -1.143 -0.563 1.00 64.24 C ATOM 0 H ILE A 30 1.486 0.437 -3.305 1.00 65.14 H new ATOM 0 HA ILE A 30 4.162 0.174 -2.484 1.00 43.23 H new ATOM 0 HB ILE A 30 2.398 -1.845 -3.933 1.00 1.43 H new ATOM 0 HG12 ILE A 30 1.234 -0.944 -1.989 1.00 71.33 H new ATOM 0 HG13 ILE A 30 1.730 -2.598 -1.690 1.00 71.33 H new ATOM 0 HG21 ILE A 30 3.776 -3.515 -2.756 1.00 63.44 H new ATOM 0 HG22 ILE A 30 4.758 -2.495 -3.835 1.00 63.44 H new ATOM 0 HG23 ILE A 30 4.776 -2.208 -2.079 1.00 63.44 H new ATOM 0 HD11 ILE A 30 2.117 -1.198 0.278 1.00 64.24 H new ATOM 0 HD12 ILE A 30 3.660 -1.796 -0.376 1.00 64.24 H new ATOM 0 HD13 ILE A 30 3.157 -0.117 -0.680 1.00 64.24 H new ATOM 527 N PRO A 31 5.566 0.360 -4.527 1.00 2.14 N ATOM 528 CA PRO A 31 6.456 0.446 -5.689 1.00 1.22 C ATOM 529 C PRO A 31 6.867 -0.927 -6.206 1.00 34.44 C ATOM 530 O PRO A 31 7.457 -1.047 -7.279 1.00 73.51 O ATOM 531 CB PRO A 31 7.673 1.200 -5.148 1.00 62.23 C ATOM 532 CG PRO A 31 7.670 0.926 -3.684 1.00 23.13 C ATOM 533 CD PRO A 31 6.223 0.809 -3.288 1.00 25.35 C ATOM 0 HA PRO A 31 5.975 0.936 -6.536 1.00 1.22 H new ATOM 0 HB2 PRO A 31 8.594 0.850 -5.614 1.00 62.23 H new ATOM 0 HB3 PRO A 31 7.599 2.268 -5.351 1.00 62.23 H new ATOM 0 HG2 PRO A 31 8.212 0.008 -3.458 1.00 23.13 H new ATOM 0 HG3 PRO A 31 8.161 1.730 -3.135 1.00 23.13 H new ATOM 0 HD2 PRO A 31 6.085 0.093 -2.478 1.00 25.35 H new ATOM 0 HD3 PRO A 31 5.822 1.762 -2.943 1.00 25.35 H new ATOM 714 N TRP A 42 9.181 -5.018 -21.801 1.00 61.11 N ATOM 715 CA TRP A 42 8.698 -5.899 -22.859 1.00 33.30 C ATOM 716 C TRP A 42 7.529 -6.747 -22.369 1.00 72.25 C ATOM 717 O TRP A 42 6.711 -7.211 -23.164 1.00 43.33 O ATOM 718 CB TRP A 42 9.828 -6.804 -23.352 1.00 62.14 C ATOM 719 CG TRP A 42 10.960 -6.050 -23.982 1.00 21.14 C ATOM 720 CD1 TRP A 42 10.871 -4.918 -24.741 1.00 54.42 C ATOM 721 CD2 TRP A 42 12.353 -6.375 -23.906 1.00 72.03 C ATOM 722 NE1 TRP A 42 12.123 -4.522 -25.143 1.00 5.21 N ATOM 723 CE2 TRP A 42 13.050 -5.398 -24.643 1.00 42.41 C ATOM 724 CE3 TRP A 42 13.079 -7.396 -23.287 1.00 33.32 C ATOM 725 CZ2 TRP A 42 14.435 -5.414 -24.777 1.00 43.01 C ATOM 726 CZ3 TRP A 42 14.454 -7.411 -23.421 1.00 2.00 C ATOM 727 CH2 TRP A 42 15.121 -6.424 -24.160 1.00 53.33 C ATOM 0 HA TRP A 42 8.352 -5.278 -23.685 1.00 33.30 H new ATOM 0 HB2 TRP A 42 10.210 -7.386 -22.513 1.00 62.14 H new ATOM 0 HB3 TRP A 42 9.426 -7.514 -24.075 1.00 62.14 H new ATOM 0 HD1 TRP A 42 9.951 -4.409 -24.989 1.00 54.42 H new ATOM 0 HE1 TRP A 42 12.329 -3.707 -25.721 1.00 5.21 H new ATOM 0 HE3 TRP A 42 12.574 -8.160 -22.714 1.00 33.32 H new ATOM 0 HZ2 TRP A 42 14.950 -4.656 -25.348 1.00 43.01 H new ATOM 0 HZ3 TRP A 42 15.025 -8.197 -22.948 1.00 2.00 H new ATOM 0 HH2 TRP A 42 16.197 -6.462 -24.244 1.00 53.33 H new ATOM 738 N GLY A 43 7.455 -6.945 -21.058 1.00 2.34 N ATOM 739 CA GLY A 43 6.382 -7.737 -20.486 1.00 13.50 C ATOM 740 C GLY A 43 6.463 -9.198 -20.883 1.00 5.32 C ATOM 741 O GLY A 43 7.084 -10.004 -20.189 1.00 50.03 O ATOM 0 H GLY A 43 8.119 -6.571 -20.380 1.00 2.34 H new ATOM 0 HA2 GLY A 43 6.415 -7.657 -19.399 1.00 13.50 H new ATOM 0 HA3 GLY A 43 5.423 -7.329 -20.807 1.00 13.50 H new ATOM 745 N LYS A 44 5.835 -9.541 -22.002 1.00 43.43 N ATOM 746 CA LYS A 44 5.838 -10.914 -22.492 1.00 15.30 C ATOM 747 C LYS A 44 7.260 -11.460 -22.572 1.00 4.14 C ATOM 748 O LYS A 44 7.489 -12.654 -22.375 1.00 1.52 O ATOM 749 CB LYS A 44 5.174 -10.988 -23.868 1.00 74.23 C ATOM 750 CG LYS A 44 5.772 -10.031 -24.885 1.00 31.45 C ATOM 751 CD LYS A 44 5.115 -10.181 -26.246 1.00 41.33 C ATOM 752 CE LYS A 44 5.783 -11.270 -27.072 1.00 64.14 C ATOM 753 NZ LYS A 44 5.388 -11.199 -28.506 1.00 24.12 N ATOM 0 H LYS A 44 5.317 -8.886 -22.588 1.00 43.43 H new ATOM 0 HA LYS A 44 5.272 -11.525 -21.789 1.00 15.30 H new ATOM 0 HB2 LYS A 44 5.257 -12.006 -24.248 1.00 74.23 H new ATOM 0 HB3 LYS A 44 4.111 -10.773 -23.761 1.00 74.23 H new ATOM 0 HG2 LYS A 44 5.654 -9.006 -24.534 1.00 31.45 H new ATOM 0 HG3 LYS A 44 6.842 -10.216 -24.974 1.00 31.45 H new ATOM 0 HD2 LYS A 44 4.059 -10.417 -26.117 1.00 41.33 H new ATOM 0 HD3 LYS A 44 5.166 -9.233 -26.782 1.00 41.33 H new ATOM 0 HE2 LYS A 44 6.866 -11.177 -26.988 1.00 64.14 H new ATOM 0 HE3 LYS A 44 5.515 -12.247 -26.669 1.00 64.14 H new ATOM 0 HZ1 LYS A 44 5.864 -11.957 -29.035 1.00 24.12 H new ATOM 0 HZ2 LYS A 44 4.358 -11.313 -28.588 1.00 24.12 H new ATOM 0 HZ3 LYS A 44 5.666 -10.276 -28.897 1.00 24.12 H new ATOM 767 N TYR A 45 8.211 -10.579 -22.860 1.00 21.13 N ATOM 768 CA TYR A 45 9.611 -10.973 -22.966 1.00 14.21 C ATOM 769 C TYR A 45 10.278 -10.992 -21.593 1.00 73.31 C ATOM 770 O TYR A 45 11.174 -11.796 -21.338 1.00 3.13 O ATOM 771 CB TYR A 45 10.362 -10.020 -23.896 1.00 62.32 C ATOM 772 CG TYR A 45 11.483 -10.681 -24.667 1.00 14.12 C ATOM 773 CD1 TYR A 45 12.771 -10.734 -24.148 1.00 12.31 C ATOM 774 CD2 TYR A 45 11.254 -11.252 -25.912 1.00 15.12 C ATOM 775 CE1 TYR A 45 13.798 -11.338 -24.848 1.00 64.30 C ATOM 776 CE2 TYR A 45 12.274 -11.859 -26.618 1.00 73.10 C ATOM 777 CZ TYR A 45 13.545 -11.899 -26.082 1.00 70.51 C ATOM 778 OH TYR A 45 14.564 -12.501 -26.783 1.00 21.14 O ATOM 0 H TYR A 45 8.038 -9.587 -23.024 1.00 21.13 H new ATOM 0 HA TYR A 45 9.647 -11.980 -23.382 1.00 14.21 H new ATOM 0 HB2 TYR A 45 9.656 -9.583 -24.602 1.00 62.32 H new ATOM 0 HB3 TYR A 45 10.772 -9.200 -23.307 1.00 62.32 H new ATOM 0 HD1 TYR A 45 12.973 -10.296 -23.182 1.00 12.31 H new ATOM 0 HD2 TYR A 45 10.261 -11.221 -26.335 1.00 15.12 H new ATOM 0 HE1 TYR A 45 14.794 -11.371 -24.431 1.00 64.30 H new ATOM 0 HE2 TYR A 45 12.078 -12.300 -27.584 1.00 73.10 H new ATOM 0 HH TYR A 45 14.217 -12.846 -27.632 1.00 21.14 H new ATOM 788 N ARG A 46 9.832 -10.101 -20.714 1.00 1.00 N ATOM 789 CA ARG A 46 10.384 -10.014 -19.367 1.00 75.50 C ATOM 790 C ARG A 46 10.189 -11.326 -18.614 1.00 53.30 C ATOM 791 O ARG A 46 10.953 -11.652 -17.706 1.00 24.05 O ATOM 792 CB ARG A 46 9.727 -8.868 -18.597 1.00 23.14 C ATOM 793 CG ARG A 46 10.255 -8.704 -17.182 1.00 33.13 C ATOM 794 CD ARG A 46 10.142 -7.263 -16.708 1.00 31.14 C ATOM 795 NE ARG A 46 10.732 -7.074 -15.385 1.00 75.14 N ATOM 796 CZ ARG A 46 10.896 -5.884 -14.817 1.00 32.31 C ATOM 797 NH1 ARG A 46 10.518 -4.785 -15.453 1.00 62.30 N ATOM 798 NH2 ARG A 46 11.440 -5.794 -13.611 1.00 44.32 N ATOM 0 H ARG A 46 9.090 -9.429 -20.910 1.00 1.00 H new ATOM 0 HA ARG A 46 11.453 -9.819 -19.451 1.00 75.50 H new ATOM 0 HB2 ARG A 46 9.882 -7.938 -19.144 1.00 23.14 H new ATOM 0 HB3 ARG A 46 8.651 -9.038 -18.557 1.00 23.14 H new ATOM 0 HG2 ARG A 46 9.699 -9.355 -16.507 1.00 33.13 H new ATOM 0 HG3 ARG A 46 11.297 -9.020 -17.143 1.00 33.13 H new ATOM 0 HD2 ARG A 46 10.638 -6.606 -17.423 1.00 31.14 H new ATOM 0 HD3 ARG A 46 9.092 -6.971 -16.682 1.00 31.14 H new ATOM 0 HE ARG A 46 11.034 -7.900 -14.869 1.00 75.14 H new ATOM 0 HH11 ARG A 46 10.100 -4.851 -16.381 1.00 62.30 H new ATOM 0 HH12 ARG A 46 10.645 -3.873 -15.015 1.00 62.30 H new ATOM 0 HH21 ARG A 46 11.733 -6.638 -13.119 1.00 44.32 H new ATOM 0 HH22 ARG A 46 11.566 -4.880 -13.175 1.00 44.32 H new ATOM 812 N ARG A 47 9.160 -12.075 -18.997 1.00 14.01 N ATOM 813 CA ARG A 47 8.863 -13.351 -18.357 1.00 60.02 C ATOM 814 C ARG A 47 10.099 -14.246 -18.327 1.00 65.44 C ATOM 815 O ARG A 47 10.348 -14.945 -17.346 1.00 63.55 O ATOM 816 CB ARG A 47 7.724 -14.061 -19.090 1.00 3.33 C ATOM 817 CG ARG A 47 6.759 -14.783 -18.163 1.00 25.10 C ATOM 818 CD ARG A 47 5.593 -13.890 -17.767 1.00 31.54 C ATOM 819 NE ARG A 47 4.588 -14.614 -16.994 1.00 33.52 N ATOM 820 CZ ARG A 47 4.730 -14.921 -15.709 1.00 54.40 C ATOM 821 NH1 ARG A 47 5.829 -14.568 -15.057 1.00 64.34 N ATOM 822 NH2 ARG A 47 3.770 -15.581 -15.074 1.00 52.23 N ATOM 0 H ARG A 47 8.518 -11.820 -19.747 1.00 14.01 H new ATOM 0 HA ARG A 47 8.556 -13.150 -17.331 1.00 60.02 H new ATOM 0 HB2 ARG A 47 7.170 -13.329 -19.679 1.00 3.33 H new ATOM 0 HB3 ARG A 47 8.147 -14.780 -19.791 1.00 3.33 H new ATOM 0 HG2 ARG A 47 6.381 -15.679 -18.655 1.00 25.10 H new ATOM 0 HG3 ARG A 47 7.288 -15.110 -17.268 1.00 25.10 H new ATOM 0 HD2 ARG A 47 5.963 -13.048 -17.182 1.00 31.54 H new ATOM 0 HD3 ARG A 47 5.132 -13.476 -18.664 1.00 31.54 H new ATOM 0 HE ARG A 47 3.730 -14.900 -17.466 1.00 33.52 H new ATOM 0 HH11 ARG A 47 6.568 -14.059 -15.542 1.00 64.34 H new ATOM 0 HH12 ARG A 47 5.935 -14.805 -14.071 1.00 64.34 H new ATOM 0 HH21 ARG A 47 2.923 -15.853 -15.572 1.00 52.23 H new ATOM 0 HH22 ARG A 47 3.879 -15.816 -14.088 1.00 52.23 H new ATOM 836 N MET A 48 10.869 -14.218 -19.411 1.00 5.41 N ATOM 837 CA MET A 48 12.079 -15.025 -19.509 1.00 41.40 C ATOM 838 C MET A 48 13.320 -14.177 -19.254 1.00 25.43 C ATOM 839 O MET A 48 14.320 -14.665 -18.723 1.00 5.34 O ATOM 840 CB MET A 48 12.170 -15.682 -20.887 1.00 43.20 C ATOM 841 CG MET A 48 11.276 -16.903 -21.039 1.00 25.03 C ATOM 842 SD MET A 48 11.902 -18.336 -20.143 1.00 72.11 S ATOM 843 CE MET A 48 10.402 -18.926 -19.359 1.00 24.33 C ATOM 0 H MET A 48 10.676 -13.645 -20.233 1.00 5.41 H new ATOM 0 HA MET A 48 12.029 -15.803 -18.747 1.00 41.40 H new ATOM 0 HB2 MET A 48 11.903 -14.949 -21.648 1.00 43.20 H new ATOM 0 HB3 MET A 48 13.204 -15.973 -21.074 1.00 43.20 H new ATOM 0 HG2 MET A 48 10.275 -16.663 -20.680 1.00 25.03 H new ATOM 0 HG3 MET A 48 11.184 -17.152 -22.096 1.00 25.03 H new ATOM 0 HE1 MET A 48 10.626 -19.813 -18.766 1.00 24.33 H new ATOM 0 HE2 MET A 48 10.000 -18.148 -18.710 1.00 24.33 H new ATOM 0 HE3 MET A 48 9.666 -19.177 -20.123 1.00 24.33 H new ATOM 853 N LEU A 49 13.253 -12.906 -19.635 1.00 73.02 N ATOM 854 CA LEU A 49 14.372 -11.990 -19.448 1.00 1.13 C ATOM 855 C LEU A 49 14.720 -11.851 -17.970 1.00 4.13 C ATOM 856 O LEU A 49 15.860 -11.550 -17.614 1.00 62.44 O ATOM 857 CB LEU A 49 14.038 -10.619 -20.037 1.00 65.01 C ATOM 858 CG LEU A 49 15.197 -9.873 -20.700 1.00 44.52 C ATOM 859 CD1 LEU A 49 16.281 -9.557 -19.681 1.00 53.03 C ATOM 860 CD2 LEU A 49 15.765 -10.686 -21.853 1.00 2.22 C ATOM 0 H LEU A 49 12.434 -12.486 -20.076 1.00 73.02 H new ATOM 0 HA LEU A 49 15.237 -12.401 -19.969 1.00 1.13 H new ATOM 0 HB2 LEU A 49 13.245 -10.746 -20.774 1.00 65.01 H new ATOM 0 HB3 LEU A 49 13.636 -9.992 -19.241 1.00 65.01 H new ATOM 0 HG LEU A 49 14.818 -8.932 -21.099 1.00 44.52 H new ATOM 0 HD11 LEU A 49 17.097 -9.026 -20.171 1.00 53.03 H new ATOM 0 HD12 LEU A 49 15.866 -8.933 -18.890 1.00 53.03 H new ATOM 0 HD13 LEU A 49 16.658 -10.485 -19.251 1.00 53.03 H new ATOM 0 HD21 LEU A 49 16.589 -10.139 -22.313 1.00 2.22 H new ATOM 0 HD22 LEU A 49 16.129 -11.643 -21.479 1.00 2.22 H new ATOM 0 HD23 LEU A 49 14.985 -10.859 -22.595 1.00 2.22 H new