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= -0.264 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= 0.305 USER MOD Set 1.4: A 24 CYS SG : rot -54:sc= -0.0767 USER MOD Single : A 7 LYS NZ :NH3+ -132:sc= -0.837 (180deg=-3.81!) 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= -0.628 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= -2.59 USER MOD Single : A 44 LYS NZ :NH3+ -143:sc= -0.153 (180deg=-1.23) 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 5.810 1.991 1.281 1.00 3.00 N ATOM 143 CA LYS A 7 5.281 2.325 -0.036 1.00 3.14 C ATOM 144 C LYS A 7 6.014 3.526 -0.628 1.00 34.31 C ATOM 145 O LYS A 7 6.902 4.097 0.004 1.00 30.31 O ATOM 146 CB LYS A 7 3.783 2.624 0.056 1.00 52.05 C ATOM 147 CG LYS A 7 3.415 3.548 1.204 1.00 73.52 C ATOM 148 CD LYS A 7 2.070 3.179 1.808 1.00 71.54 C ATOM 149 CE LYS A 7 0.945 3.330 0.795 1.00 55.11 C ATOM 150 NZ LYS A 7 -0.357 2.851 1.336 1.00 35.14 N ATOM 0 HA LYS A 7 5.436 1.468 -0.691 1.00 3.14 H new ATOM 0 HB2 LYS A 7 3.453 3.073 -0.881 1.00 52.05 H new ATOM 0 HB3 LYS A 7 3.240 1.685 0.168 1.00 52.05 H new ATOM 0 HG2 LYS A 7 4.186 3.499 1.973 1.00 73.52 H new ATOM 0 HG3 LYS A 7 3.385 4.578 0.848 1.00 73.52 H new ATOM 0 HD2 LYS A 7 2.101 2.151 2.168 1.00 71.54 H new ATOM 0 HD3 LYS A 7 1.871 3.813 2.672 1.00 71.54 H new ATOM 0 HE2 LYS A 7 0.855 4.377 0.506 1.00 55.11 H new ATOM 0 HE3 LYS A 7 1.191 2.770 -0.107 1.00 55.11 H new ATOM 0 HZ1 LYS A 7 -0.813 2.226 0.641 1.00 35.14 H new ATOM 0 HZ2 LYS A 7 -0.194 2.326 2.219 1.00 35.14 H new ATOM 0 HZ3 LYS A 7 -0.975 3.666 1.527 1.00 35.14 H new ATOM 164 N LYS A 8 5.635 3.902 -1.844 1.00 53.10 N ATOM 165 CA LYS A 8 6.253 5.035 -2.521 1.00 62.15 C ATOM 166 C LYS A 8 5.227 5.799 -3.353 1.00 72.45 C ATOM 167 O LYS A 8 4.277 5.213 -3.874 1.00 72.23 O ATOM 168 CB LYS A 8 7.398 4.558 -3.418 1.00 52.14 C ATOM 169 CG LYS A 8 8.204 5.689 -4.032 1.00 5.35 C ATOM 170 CD LYS A 8 9.167 5.179 -5.089 1.00 40.02 C ATOM 171 CE LYS A 8 8.447 4.857 -6.390 1.00 13.41 C ATOM 172 NZ LYS A 8 9.226 3.911 -7.236 1.00 41.22 N ATOM 0 H LYS A 8 4.902 3.438 -2.381 1.00 53.10 H new ATOM 0 HA LYS A 8 6.651 5.707 -1.760 1.00 62.15 H new ATOM 0 HB2 LYS A 8 8.065 3.924 -2.834 1.00 52.14 H new ATOM 0 HB3 LYS A 8 6.989 3.940 -4.217 1.00 52.14 H new ATOM 0 HG2 LYS A 8 7.528 6.419 -4.477 1.00 5.35 H new ATOM 0 HG3 LYS A 8 8.761 6.206 -3.250 1.00 5.35 H new ATOM 0 HD2 LYS A 8 9.937 5.929 -5.274 1.00 40.02 H new ATOM 0 HD3 LYS A 8 9.673 4.286 -4.721 1.00 40.02 H new ATOM 0 HE2 LYS A 8 7.471 4.426 -6.168 1.00 13.41 H new ATOM 0 HE3 LYS A 8 8.270 5.778 -6.945 1.00 13.41 H new ATOM 0 HZ1 LYS A 8 8.702 3.717 -8.113 1.00 41.22 H new ATOM 0 HZ2 LYS A 8 10.148 4.332 -7.470 1.00 41.22 H new ATOM 0 HZ3 LYS A 8 9.374 3.022 -6.717 1.00 41.22 H new ATOM 186 N CYS A 9 5.425 7.106 -3.474 1.00 51.23 N ATOM 187 CA CYS A 9 4.516 7.949 -4.243 1.00 63.31 C ATOM 188 C CYS A 9 4.683 7.704 -5.739 1.00 72.31 C ATOM 189 O CYS A 9 5.741 7.949 -6.320 1.00 25.25 O ATOM 190 CB CYS A 9 4.764 9.425 -3.925 1.00 60.43 C ATOM 191 SG CYS A 9 3.586 10.556 -4.702 1.00 34.41 S ATOM 0 H CYS A 9 6.207 7.606 -3.050 1.00 51.23 H new ATOM 0 HA CYS A 9 3.495 7.691 -3.962 1.00 63.31 H new ATOM 0 HB2 CYS A 9 4.726 9.564 -2.845 1.00 60.43 H new ATOM 0 HB3 CYS A 9 5.771 9.690 -4.245 1.00 60.43 H new ATOM 0 HG CYS A 9 2.571 10.737 -3.910 1.00 34.41 H new ATOM 196 N PRO A 10 3.615 7.208 -6.380 1.00 74.05 N ATOM 197 CA PRO A 10 3.618 6.917 -7.817 1.00 1.00 C ATOM 198 C PRO A 10 3.660 8.184 -8.665 1.00 31.03 C ATOM 199 O PRO A 10 3.776 8.121 -9.889 1.00 52.33 O ATOM 200 CB PRO A 10 2.297 6.174 -8.032 1.00 2.21 C ATOM 201 CG PRO A 10 1.415 6.642 -6.925 1.00 71.24 C ATOM 202 CD PRO A 10 2.321 6.892 -5.751 1.00 54.04 C ATOM 0 HA PRO A 10 4.497 6.346 -8.115 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.866 6.406 -9.006 1.00 2.21 H new ATOM 0 HB3 PRO A 10 2.440 5.094 -7.995 1.00 2.21 H new ATOM 0 HG2 PRO A 10 0.883 7.550 -7.208 1.00 71.24 H new ATOM 0 HG3 PRO A 10 0.661 5.893 -6.683 1.00 71.24 H new ATOM 0 HD2 PRO A 10 1.962 7.716 -5.135 1.00 54.04 H new ATOM 0 HD3 PRO A 10 2.391 6.017 -5.104 1.00 54.04 H new ATOM 210 N LYS A 11 3.567 9.335 -8.006 1.00 15.30 N ATOM 211 CA LYS A 11 3.595 10.617 -8.698 1.00 61.14 C ATOM 212 C LYS A 11 5.004 11.205 -8.696 1.00 54.45 C ATOM 213 O LYS A 11 5.476 11.710 -9.715 1.00 63.04 O ATOM 214 CB LYS A 11 2.622 11.598 -8.039 1.00 73.24 C ATOM 215 CG LYS A 11 1.384 11.877 -8.874 1.00 44.22 C ATOM 216 CD LYS A 11 0.580 10.613 -9.122 1.00 72.51 C ATOM 217 CE LYS A 11 -0.849 10.932 -9.533 1.00 53.42 C ATOM 218 NZ LYS A 11 -1.764 9.781 -9.298 1.00 75.41 N ATOM 0 H LYS A 11 3.472 9.405 -6.993 1.00 15.30 H new ATOM 0 HA LYS A 11 3.290 10.451 -9.731 1.00 61.14 H new ATOM 0 HB2 LYS A 11 2.316 11.199 -7.072 1.00 73.24 H new ATOM 0 HB3 LYS A 11 3.140 12.537 -7.847 1.00 73.24 H new ATOM 0 HG2 LYS A 11 0.760 12.612 -8.366 1.00 44.22 H new ATOM 0 HG3 LYS A 11 1.679 12.314 -9.828 1.00 44.22 H new ATOM 0 HD2 LYS A 11 1.061 10.022 -9.902 1.00 72.51 H new ATOM 0 HD3 LYS A 11 0.572 10.003 -8.219 1.00 72.51 H new ATOM 0 HE2 LYS A 11 -1.203 11.798 -8.973 1.00 53.42 H new ATOM 0 HE3 LYS A 11 -0.871 11.204 -10.588 1.00 53.42 H new ATOM 0 HZ1 LYS A 11 -2.728 10.039 -9.591 1.00 75.41 H new ATOM 0 HZ2 LYS A 11 -1.441 8.962 -9.852 1.00 75.41 H new ATOM 0 HZ3 LYS A 11 -1.763 9.537 -8.287 1.00 75.41 H new ATOM 232 N CYS A 12 5.668 11.133 -7.548 1.00 51.15 N ATOM 233 CA CYS A 12 7.022 11.657 -7.415 1.00 41.22 C ATOM 234 C CYS A 12 8.034 10.524 -7.294 1.00 35.45 C ATOM 235 O CYS A 12 8.970 10.425 -8.086 1.00 74.22 O ATOM 236 CB CYS A 12 7.118 12.575 -6.195 1.00 64.23 C ATOM 237 SG CYS A 12 5.728 13.718 -6.020 1.00 71.43 S ATOM 0 H CYS A 12 5.291 10.717 -6.696 1.00 51.15 H new ATOM 0 HA CYS A 12 7.253 12.231 -8.312 1.00 41.22 H new ATOM 0 HB2 CYS A 12 7.185 11.962 -5.297 1.00 64.23 H new ATOM 0 HB3 CYS A 12 8.042 13.150 -6.258 1.00 64.23 H new ATOM 0 HG CYS A 12 5.899 14.450 -4.959 1.00 71.43 H new ATOM 242 N GLY A 13 7.842 9.669 -6.294 1.00 15.44 N ATOM 243 CA GLY A 13 8.746 8.553 -6.086 1.00 43.11 C ATOM 244 C GLY A 13 9.386 8.574 -4.712 1.00 34.24 C ATOM 245 O GLY A 13 10.469 8.021 -4.514 1.00 2.33 O ATOM 0 H GLY A 13 7.076 9.730 -5.624 1.00 15.44 H new ATOM 0 HA2 GLY A 13 8.200 7.618 -6.215 1.00 43.11 H new ATOM 0 HA3 GLY A 13 9.526 8.574 -6.847 1.00 43.11 H new ATOM 249 N LEU A 14 8.717 9.213 -3.759 1.00 44.54 N ATOM 250 CA LEU A 14 9.227 9.306 -2.396 1.00 12.22 C ATOM 251 C LEU A 14 8.743 8.130 -1.553 1.00 14.45 C ATOM 252 O LEU A 14 7.558 7.795 -1.558 1.00 4.41 O ATOM 253 CB LEU A 14 8.787 10.622 -1.754 1.00 4.01 C ATOM 254 CG LEU A 14 8.740 10.642 -0.226 1.00 11.14 C ATOM 255 CD1 LEU A 14 10.124 10.397 0.354 1.00 31.14 C ATOM 256 CD2 LEU A 14 8.178 11.964 0.274 1.00 2.31 C ATOM 0 H LEU A 14 7.819 9.675 -3.905 1.00 44.54 H new ATOM 0 HA LEU A 14 10.316 9.276 -2.439 1.00 12.22 H new ATOM 0 HB2 LEU A 14 9.464 11.409 -2.087 1.00 4.01 H new ATOM 0 HB3 LEU A 14 7.796 10.873 -2.131 1.00 4.01 H new ATOM 0 HG LEU A 14 8.081 9.841 0.108 1.00 11.14 H new ATOM 0 HD11 LEU A 14 10.071 10.415 1.443 1.00 31.14 H new ATOM 0 HD12 LEU A 14 10.490 9.424 0.024 1.00 31.14 H new ATOM 0 HD13 LEU A 14 10.805 11.176 0.011 1.00 31.14 H new ATOM 0 HD21 LEU A 14 8.152 11.960 1.364 1.00 2.31 H new ATOM 0 HD22 LEU A 14 8.811 12.782 -0.071 1.00 2.31 H new ATOM 0 HD23 LEU A 14 7.168 12.099 -0.112 1.00 2.31 H new ATOM 268 N TYR A 15 9.667 7.509 -0.828 1.00 75.10 N ATOM 269 CA TYR A 15 9.335 6.370 0.020 1.00 12.22 C ATOM 270 C TYR A 15 8.835 6.835 1.385 1.00 32.11 C ATOM 271 O TYR A 15 9.303 7.838 1.923 1.00 64.42 O ATOM 272 CB TYR A 15 10.555 5.463 0.193 1.00 2.52 C ATOM 273 CG TYR A 15 10.759 4.499 -0.953 1.00 23.11 C ATOM 274 CD1 TYR A 15 10.173 3.239 -0.941 1.00 63.53 C ATOM 275 CD2 TYR A 15 11.539 4.849 -2.049 1.00 14.11 C ATOM 276 CE1 TYR A 15 10.359 2.356 -1.985 1.00 54.04 C ATOM 277 CE2 TYR A 15 11.729 3.970 -3.099 1.00 43.33 C ATOM 278 CZ TYR A 15 11.137 2.726 -3.063 1.00 51.11 C ATOM 279 OH TYR A 15 11.323 1.848 -4.106 1.00 65.32 O ATOM 0 H TYR A 15 10.652 7.775 -0.811 1.00 75.10 H new ATOM 0 HA TYR A 15 8.538 5.807 -0.466 1.00 12.22 H new ATOM 0 HB2 TYR A 15 11.446 6.082 0.299 1.00 2.52 H new ATOM 0 HB3 TYR A 15 10.448 4.897 1.118 1.00 2.52 H new ATOM 0 HD1 TYR A 15 9.562 2.946 -0.100 1.00 63.53 H new ATOM 0 HD2 TYR A 15 12.004 5.823 -2.081 1.00 14.11 H new ATOM 0 HE1 TYR A 15 9.898 1.380 -1.959 1.00 54.04 H new ATOM 0 HE2 TYR A 15 12.338 4.257 -3.943 1.00 43.33 H new ATOM 0 HH TYR A 15 11.895 2.263 -4.785 1.00 65.32 H new ATOM 289 N THR A 16 7.879 6.097 1.940 1.00 24.45 N ATOM 290 CA THR A 16 7.314 6.432 3.242 1.00 13.11 C ATOM 291 C THR A 16 6.322 5.369 3.700 1.00 60.11 C ATOM 292 O THR A 16 5.992 4.448 2.951 1.00 63.43 O ATOM 293 CB THR A 16 6.607 7.799 3.212 1.00 72.34 C ATOM 294 OG1 THR A 16 6.177 8.157 4.530 1.00 51.12 O ATOM 295 CG2 THR A 16 5.410 7.769 2.273 1.00 1.23 C ATOM 0 H THR A 16 7.480 5.263 1.509 1.00 24.45 H new ATOM 0 HA THR A 16 8.145 6.477 3.946 1.00 13.11 H new ATOM 0 HB THR A 16 7.316 8.542 2.847 1.00 72.34 H new ATOM 0 HG1 THR A 16 5.730 9.029 4.503 1.00 51.12 H new ATOM 0 HG21 THR A 16 4.927 8.746 2.268 1.00 1.23 H new ATOM 0 HG22 THR A 16 5.745 7.525 1.265 1.00 1.23 H new ATOM 0 HG23 THR A 16 4.700 7.015 2.612 1.00 1.23 H new ATOM 303 N LEU A 17 5.849 5.502 4.935 1.00 33.40 N ATOM 304 CA LEU A 17 4.893 4.552 5.493 1.00 54.30 C ATOM 305 C LEU A 17 3.634 5.267 5.974 1.00 10.35 C ATOM 306 O LEU A 17 2.783 4.671 6.635 1.00 15.22 O ATOM 307 CB LEU A 17 5.528 3.779 6.650 1.00 52.11 C ATOM 308 CG LEU A 17 6.716 2.885 6.288 1.00 53.44 C ATOM 309 CD1 LEU A 17 7.832 3.042 7.309 1.00 11.40 C ATOM 310 CD2 LEU A 17 6.278 1.431 6.192 1.00 75.45 C ATOM 0 H LEU A 17 6.112 6.258 5.568 1.00 33.40 H new ATOM 0 HA LEU A 17 4.613 3.851 4.707 1.00 54.30 H new ATOM 0 HB2 LEU A 17 5.854 4.496 7.404 1.00 52.11 H new ATOM 0 HB3 LEU A 17 4.760 3.159 7.112 1.00 52.11 H new ATOM 0 HG LEU A 17 7.097 3.194 5.314 1.00 53.44 H new ATOM 0 HD11 LEU A 17 8.668 2.399 7.036 1.00 11.40 H new ATOM 0 HD12 LEU A 17 8.164 4.080 7.329 1.00 11.40 H new ATOM 0 HD13 LEU A 17 7.465 2.760 8.296 1.00 11.40 H new ATOM 0 HD21 LEU A 17 7.135 0.809 5.934 1.00 75.45 H new ATOM 0 HD22 LEU A 17 5.872 1.109 7.151 1.00 75.45 H new ATOM 0 HD23 LEU A 17 5.513 1.332 5.422 1.00 75.45 H new ATOM 322 N LYS A 18 3.521 6.547 5.638 1.00 35.30 N ATOM 323 CA LYS A 18 2.365 7.343 6.032 1.00 30.41 C ATOM 324 C LYS A 18 1.235 7.202 5.017 1.00 71.44 C ATOM 325 O LYS A 18 0.169 7.795 5.175 1.00 42.13 O ATOM 326 CB LYS A 18 2.758 8.816 6.171 1.00 12.42 C ATOM 327 CG LYS A 18 4.049 9.029 6.943 1.00 43.23 C ATOM 328 CD LYS A 18 4.377 10.507 7.083 1.00 51.23 C ATOM 329 CE LYS A 18 3.293 11.248 7.851 1.00 10.25 C ATOM 330 NZ LYS A 18 3.846 12.402 8.615 1.00 14.32 N ATOM 0 H LYS A 18 4.217 7.056 5.093 1.00 35.30 H new ATOM 0 HA LYS A 18 2.013 6.974 6.995 1.00 30.41 H new ATOM 0 HB2 LYS A 18 2.862 9.251 5.177 1.00 12.42 H new ATOM 0 HB3 LYS A 18 1.952 9.353 6.671 1.00 12.42 H new ATOM 0 HG2 LYS A 18 3.961 8.579 7.932 1.00 43.23 H new ATOM 0 HG3 LYS A 18 4.867 8.520 6.433 1.00 43.23 H new ATOM 0 HD2 LYS A 18 5.332 10.622 7.597 1.00 51.23 H new ATOM 0 HD3 LYS A 18 4.492 10.951 6.094 1.00 51.23 H new ATOM 0 HE2 LYS A 18 2.533 11.604 7.155 1.00 10.25 H new ATOM 0 HE3 LYS A 18 2.800 10.560 8.538 1.00 10.25 H new ATOM 0 HZ1 LYS A 18 3.077 12.881 9.125 1.00 14.32 H new ATOM 0 HZ2 LYS A 18 4.553 12.060 9.297 1.00 14.32 H new ATOM 0 HZ3 LYS A 18 4.295 13.071 7.957 1.00 14.32 H new ATOM 344 N GLU A 19 1.476 6.412 3.975 1.00 32.53 N ATOM 345 CA GLU A 19 0.477 6.192 2.936 1.00 21.21 C ATOM 346 C GLU A 19 0.145 7.497 2.217 1.00 2.44 C ATOM 347 O GLU A 19 -0.815 7.568 1.450 1.00 33.22 O ATOM 348 CB GLU A 19 -0.794 5.590 3.538 1.00 63.24 C ATOM 349 CG GLU A 19 -0.549 4.315 4.326 1.00 4.51 C ATOM 350 CD GLU A 19 -1.584 3.245 4.041 1.00 2.24 C ATOM 351 OE1 GLU A 19 -2.737 3.605 3.722 1.00 0.24 O ATOM 352 OE2 GLU A 19 -1.243 2.048 4.137 1.00 22.11 O ATOM 0 H GLU A 19 2.354 5.914 3.828 1.00 32.53 H new ATOM 0 HA GLU A 19 0.892 5.492 2.210 1.00 21.21 H new ATOM 0 HB2 GLU A 19 -1.261 6.327 4.192 1.00 63.24 H new ATOM 0 HB3 GLU A 19 -1.502 5.381 2.736 1.00 63.24 H new ATOM 0 HG2 GLU A 19 0.442 3.929 4.087 1.00 4.51 H new ATOM 0 HG3 GLU A 19 -0.553 4.544 5.392 1.00 4.51 H new ATOM 359 N ILE A 20 0.946 8.527 2.473 1.00 54.03 N ATOM 360 CA ILE A 20 0.737 9.829 1.851 1.00 15.24 C ATOM 361 C ILE A 20 2.066 10.512 1.548 1.00 31.10 C ATOM 362 O ILE A 20 3.028 10.386 2.306 1.00 4.45 O ATOM 363 CB ILE A 20 -0.110 10.751 2.747 1.00 2.01 C ATOM 364 CG1 ILE A 20 -1.456 10.097 3.062 1.00 11.55 C ATOM 365 CG2 ILE A 20 -0.314 12.101 2.074 1.00 12.14 C ATOM 366 CD1 ILE A 20 -2.367 9.980 1.861 1.00 41.14 C ATOM 0 H ILE A 20 1.745 8.485 3.106 1.00 54.03 H new ATOM 0 HA ILE A 20 0.202 9.652 0.918 1.00 15.24 H new ATOM 0 HB ILE A 20 0.422 10.911 3.685 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -1.280 9.103 3.473 1.00 11.55 H new ATOM 0 HG13 ILE A 20 -1.960 10.677 3.835 1.00 11.55 H new ATOM 0 HG21 ILE A 20 -0.915 12.742 2.719 1.00 12.14 H new ATOM 0 HG22 ILE A 20 0.654 12.569 1.897 1.00 12.14 H new ATOM 0 HG23 ILE A 20 -0.828 11.960 1.123 1.00 12.14 H new ATOM 0 HD11 ILE A 20 -3.303 9.507 2.159 1.00 41.14 H new ATOM 0 HD12 ILE A 20 -2.573 10.973 1.463 1.00 41.14 H new ATOM 0 HD13 ILE A 20 -1.883 9.375 1.095 1.00 41.14 H new ATOM 378 N CYS A 21 2.112 11.235 0.435 1.00 44.32 N ATOM 379 CA CYS A 21 3.323 11.941 0.031 1.00 3.52 C ATOM 380 C CYS A 21 3.352 13.350 0.614 1.00 14.33 C ATOM 381 O CYS A 21 2.569 14.221 0.235 1.00 52.42 O ATOM 382 CB CYS A 21 3.416 12.005 -1.494 1.00 73.52 C ATOM 383 SG CYS A 21 4.874 12.881 -2.109 1.00 4.44 S ATOM 0 H CYS A 21 1.325 11.348 -0.204 1.00 44.32 H new ATOM 0 HA CYS A 21 4.181 11.390 0.417 1.00 3.52 H new ATOM 0 HB2 CYS A 21 3.422 10.989 -1.890 1.00 73.52 H new ATOM 0 HB3 CYS A 21 2.522 12.493 -1.882 1.00 73.52 H new ATOM 0 HG CYS A 21 5.136 12.491 -3.321 1.00 4.44 H new ATOM 388 N PRO A 22 4.274 13.581 1.560 1.00 2.23 N ATOM 389 CA PRO A 22 4.427 14.882 2.216 1.00 3.43 C ATOM 390 C PRO A 22 4.984 15.945 1.275 1.00 13.23 C ATOM 391 O PRO A 22 5.054 17.123 1.624 1.00 3.21 O ATOM 392 CB PRO A 22 5.418 14.595 3.347 1.00 64.02 C ATOM 393 CG PRO A 22 6.195 13.414 2.878 1.00 2.31 C ATOM 394 CD PRO A 22 5.241 12.589 2.061 1.00 71.13 C ATOM 0 HA PRO A 22 3.472 15.280 2.559 1.00 3.43 H new ATOM 0 HB2 PRO A 22 6.069 15.450 3.530 1.00 64.02 H new ATOM 0 HB3 PRO A 22 4.901 14.383 4.283 1.00 64.02 H new ATOM 0 HG2 PRO A 22 7.053 13.723 2.281 1.00 2.31 H new ATOM 0 HG3 PRO A 22 6.582 12.842 3.721 1.00 2.31 H new ATOM 0 HD2 PRO A 22 5.750 12.077 1.245 1.00 71.13 H new ATOM 0 HD3 PRO A 22 4.754 11.823 2.664 1.00 71.13 H new ATOM 402 N LYS A 23 5.378 15.521 0.080 1.00 63.51 N ATOM 403 CA LYS A 23 5.929 16.436 -0.914 1.00 13.45 C ATOM 404 C LYS A 23 4.814 17.151 -1.671 1.00 1.13 C ATOM 405 O LYS A 23 4.706 18.377 -1.624 1.00 3.04 O ATOM 406 CB LYS A 23 6.821 15.676 -1.897 1.00 71.34 C ATOM 407 CG LYS A 23 8.200 16.291 -2.068 1.00 3.44 C ATOM 408 CD LYS A 23 9.222 15.257 -2.508 1.00 43.51 C ATOM 409 CE LYS A 23 10.598 15.552 -1.931 1.00 24.21 C ATOM 410 NZ LYS A 23 11.688 15.151 -2.862 1.00 73.10 N ATOM 0 H LYS A 23 5.326 14.549 -0.225 1.00 63.51 H new ATOM 0 HA LYS A 23 6.528 17.183 -0.393 1.00 13.45 H new ATOM 0 HB2 LYS A 23 6.931 14.647 -1.554 1.00 71.34 H new ATOM 0 HB3 LYS A 23 6.327 15.637 -2.868 1.00 71.34 H new ATOM 0 HG2 LYS A 23 8.153 17.093 -2.805 1.00 3.44 H new ATOM 0 HG3 LYS A 23 8.518 16.740 -1.127 1.00 3.44 H new ATOM 0 HD2 LYS A 23 8.898 14.266 -2.190 1.00 43.51 H new ATOM 0 HD3 LYS A 23 9.279 15.240 -3.596 1.00 43.51 H new ATOM 0 HE2 LYS A 23 10.680 16.617 -1.714 1.00 24.21 H new ATOM 0 HE3 LYS A 23 10.716 15.024 -0.985 1.00 24.21 H new ATOM 0 HZ1 LYS A 23 12.610 15.369 -2.432 1.00 73.10 H new ATOM 0 HZ2 LYS A 23 11.626 14.130 -3.050 1.00 73.10 H new ATOM 0 HZ3 LYS A 23 11.591 15.674 -3.756 1.00 73.10 H new ATOM 424 N CYS A 24 3.987 16.378 -2.366 1.00 12.43 N ATOM 425 CA CYS A 24 2.879 16.938 -3.132 1.00 2.13 C ATOM 426 C CYS A 24 1.565 16.795 -2.372 1.00 44.42 C ATOM 427 O CYS A 24 0.700 17.669 -2.436 1.00 23.24 O ATOM 428 CB CYS A 24 2.773 16.248 -4.493 1.00 11.22 C ATOM 429 SG CYS A 24 2.402 14.481 -4.397 1.00 51.34 S ATOM 0 H CYS A 24 4.063 15.362 -2.415 1.00 12.43 H new ATOM 0 HA CYS A 24 3.075 17.999 -3.285 1.00 2.13 H new ATOM 0 HB2 CYS A 24 1.996 16.740 -5.079 1.00 11.22 H new ATOM 0 HB3 CYS A 24 3.711 16.383 -5.031 1.00 11.22 H new ATOM 0 HG CYS A 24 3.267 13.898 -3.621 1.00 51.34 H new ATOM 434 N GLY A 25 1.420 15.686 -1.652 1.00 40.02 N ATOM 435 CA GLY A 25 0.207 15.449 -0.892 1.00 23.02 C ATOM 436 C GLY A 25 -0.676 14.392 -1.524 1.00 31.14 C ATOM 437 O GLY A 25 -1.896 14.423 -1.373 1.00 53.34 O ATOM 0 H GLY A 25 2.121 14.948 -1.582 1.00 40.02 H new ATOM 0 HA2 GLY A 25 0.470 15.140 0.120 1.00 23.02 H new ATOM 0 HA3 GLY A 25 -0.352 16.381 -0.806 1.00 23.02 H new ATOM 441 N GLU A 26 -0.057 13.453 -2.234 1.00 42.43 N ATOM 442 CA GLU A 26 -0.796 12.383 -2.893 1.00 53.54 C ATOM 443 C GLU A 26 -0.517 11.039 -2.229 1.00 74.40 C ATOM 444 O GLU A 26 0.623 10.731 -1.878 1.00 63.45 O ATOM 445 CB GLU A 26 -0.429 12.318 -4.377 1.00 64.13 C ATOM 446 CG GLU A 26 -0.982 11.094 -5.088 1.00 62.43 C ATOM 447 CD GLU A 26 -2.449 10.859 -4.789 1.00 11.11 C ATOM 448 OE1 GLU A 26 -3.207 11.850 -4.723 1.00 24.01 O ATOM 449 OE2 GLU A 26 -2.840 9.685 -4.620 1.00 63.14 O ATOM 0 H GLU A 26 0.953 13.412 -2.367 1.00 42.43 H new ATOM 0 HA GLU A 26 -1.860 12.600 -2.799 1.00 53.54 H new ATOM 0 HB2 GLU A 26 -0.800 13.215 -4.874 1.00 64.13 H new ATOM 0 HB3 GLU A 26 0.657 12.325 -4.475 1.00 64.13 H new ATOM 0 HG2 GLU A 26 -0.849 11.212 -6.163 1.00 62.43 H new ATOM 0 HG3 GLU A 26 -0.409 10.216 -4.790 1.00 62.43 H new ATOM 456 N LYS A 27 -1.564 10.240 -2.059 1.00 72.23 N ATOM 457 CA LYS A 27 -1.433 8.927 -1.439 1.00 3.33 C ATOM 458 C LYS A 27 -0.320 8.121 -2.099 1.00 1.12 C ATOM 459 O LYS A 27 -0.131 8.183 -3.314 1.00 24.31 O ATOM 460 CB LYS A 27 -2.755 8.162 -1.532 1.00 12.41 C ATOM 461 CG LYS A 27 -3.956 8.960 -1.054 1.00 25.03 C ATOM 462 CD LYS A 27 -4.944 8.086 -0.303 1.00 15.33 C ATOM 463 CE LYS A 27 -6.027 8.917 0.369 1.00 20.40 C ATOM 464 NZ LYS A 27 -6.752 8.144 1.414 1.00 14.32 N ATOM 0 H LYS A 27 -2.514 10.479 -2.342 1.00 72.23 H new ATOM 0 HA LYS A 27 -1.178 9.073 -0.389 1.00 3.33 H new ATOM 0 HB2 LYS A 27 -2.918 7.861 -2.567 1.00 12.41 H new ATOM 0 HB3 LYS A 27 -2.679 7.249 -0.942 1.00 12.41 H new ATOM 0 HG2 LYS A 27 -3.621 9.770 -0.407 1.00 25.03 H new ATOM 0 HG3 LYS A 27 -4.452 9.419 -1.909 1.00 25.03 H new ATOM 0 HD2 LYS A 27 -5.403 7.378 -0.993 1.00 15.33 H new ATOM 0 HD3 LYS A 27 -4.415 7.500 0.449 1.00 15.33 H new ATOM 0 HE2 LYS A 27 -5.578 9.803 0.819 1.00 20.40 H new ATOM 0 HE3 LYS A 27 -6.736 9.265 -0.382 1.00 20.40 H new ATOM 0 HZ1 LYS A 27 -7.481 8.746 1.848 1.00 14.32 H new ATOM 0 HZ2 LYS A 27 -7.202 7.312 0.981 1.00 14.32 H new ATOM 0 HZ3 LYS A 27 -6.080 7.833 2.145 1.00 14.32 H new ATOM 478 N THR A 28 0.415 7.364 -1.291 1.00 30.35 N ATOM 479 CA THR A 28 1.511 6.545 -1.797 1.00 41.43 C ATOM 480 C THR A 28 1.032 5.138 -2.140 1.00 24.32 C ATOM 481 O THR A 28 0.003 4.683 -1.642 1.00 50.21 O ATOM 482 CB THR A 28 2.660 6.450 -0.777 1.00 2.35 C ATOM 483 OG1 THR A 28 2.134 6.460 0.555 1.00 13.53 O ATOM 484 CG2 THR A 28 3.635 7.605 -0.950 1.00 75.33 C ATOM 0 H THR A 28 0.272 7.301 -0.283 1.00 30.35 H new ATOM 0 HA THR A 28 1.878 7.032 -2.701 1.00 41.43 H new ATOM 0 HB THR A 28 3.194 5.516 -0.951 1.00 2.35 H new ATOM 0 HG1 THR A 28 2.840 6.717 1.184 1.00 13.53 H new ATOM 0 HG21 THR A 28 4.438 7.516 -0.218 1.00 75.33 H new ATOM 0 HG22 THR A 28 4.056 7.579 -1.955 1.00 75.33 H new ATOM 0 HG23 THR A 28 3.111 8.549 -0.801 1.00 75.33 H new ATOM 492 N VAL A 29 1.788 4.453 -2.992 1.00 14.14 N ATOM 493 CA VAL A 29 1.442 3.096 -3.399 1.00 62.21 C ATOM 494 C VAL A 29 2.662 2.182 -3.359 1.00 45.25 C ATOM 495 O VAL A 29 3.798 2.642 -3.473 1.00 23.05 O ATOM 496 CB VAL A 29 0.843 3.072 -4.818 1.00 13.01 C ATOM 497 CG1 VAL A 29 -0.343 4.019 -4.914 1.00 0.34 C ATOM 498 CG2 VAL A 29 1.903 3.427 -5.849 1.00 74.55 C ATOM 0 H VAL A 29 2.643 4.815 -3.414 1.00 14.14 H new ATOM 0 HA VAL A 29 0.697 2.733 -2.691 1.00 62.21 H new ATOM 0 HB VAL A 29 0.489 2.063 -5.027 1.00 13.01 H new ATOM 0 HG11 VAL A 29 -0.752 3.988 -5.924 1.00 0.34 H new ATOM 0 HG12 VAL A 29 -1.110 3.715 -4.202 1.00 0.34 H new ATOM 0 HG13 VAL A 29 -0.018 5.034 -4.685 1.00 0.34 H new ATOM 0 HG21 VAL A 29 1.463 3.405 -6.846 1.00 74.55 H new ATOM 0 HG22 VAL A 29 2.289 4.426 -5.645 1.00 74.55 H new ATOM 0 HG23 VAL A 29 2.718 2.705 -5.796 1.00 74.55 H new ATOM 508 N ILE A 30 2.418 0.886 -3.197 1.00 3.21 N ATOM 509 CA ILE A 30 3.497 -0.093 -3.143 1.00 63.13 C ATOM 510 C ILE A 30 4.248 -0.156 -4.469 1.00 11.12 C ATOM 511 O ILE A 30 3.714 -0.580 -5.494 1.00 2.13 O ATOM 512 CB ILE A 30 2.966 -1.497 -2.799 1.00 23.10 C ATOM 513 CG1 ILE A 30 2.040 -1.432 -1.582 1.00 21.54 C ATOM 514 CG2 ILE A 30 4.123 -2.451 -2.541 1.00 52.12 C ATOM 515 CD1 ILE A 30 2.692 -0.824 -0.360 1.00 43.01 C ATOM 0 H ILE A 30 1.483 0.490 -3.101 1.00 3.21 H new ATOM 0 HA ILE A 30 4.179 0.231 -2.357 1.00 63.13 H new ATOM 0 HB ILE A 30 2.393 -1.872 -3.648 1.00 23.10 H new ATOM 0 HG12 ILE A 30 1.155 -0.850 -1.839 1.00 21.54 H new ATOM 0 HG13 ILE A 30 1.700 -2.439 -1.340 1.00 21.54 H new ATOM 0 HG21 ILE A 30 3.733 -3.439 -2.299 1.00 52.12 H new ATOM 0 HG22 ILE A 30 4.747 -2.516 -3.432 1.00 52.12 H new ATOM 0 HG23 ILE A 30 4.719 -2.082 -1.706 1.00 52.12 H new ATOM 0 HD11 ILE A 30 1.979 -0.810 0.464 1.00 43.01 H new ATOM 0 HD12 ILE A 30 3.561 -1.418 -0.077 1.00 43.01 H new ATOM 0 HD13 ILE A 30 3.007 0.195 -0.585 1.00 43.01 H new ATOM 527 N PRO A 31 5.519 0.274 -4.450 1.00 14.42 N ATOM 528 CA PRO A 31 6.371 0.274 -5.641 1.00 64.43 C ATOM 529 C PRO A 31 6.752 -1.136 -6.082 1.00 42.03 C ATOM 530 O PRO A 31 7.838 -1.623 -5.769 1.00 74.41 O ATOM 531 CB PRO A 31 7.613 1.046 -5.188 1.00 62.43 C ATOM 532 CG PRO A 31 7.654 0.866 -3.710 1.00 52.40 C ATOM 533 CD PRO A 31 6.220 0.793 -3.263 1.00 74.02 C ATOM 0 HA PRO A 31 5.868 0.715 -6.502 1.00 64.43 H new ATOM 0 HB2 PRO A 31 8.515 0.656 -5.659 1.00 62.43 H new ATOM 0 HB3 PRO A 31 7.543 2.100 -5.456 1.00 62.43 H new ATOM 0 HG2 PRO A 31 8.193 -0.043 -3.442 1.00 52.40 H new ATOM 0 HG3 PRO A 31 8.171 1.697 -3.230 1.00 52.40 H new ATOM 0 HD2 PRO A 31 6.100 0.132 -2.404 1.00 74.02 H new ATOM 0 HD3 PRO A 31 5.841 1.771 -2.968 1.00 74.02 H new ATOM 714 N TRP A 42 14.833 -9.181 -14.118 1.00 1.53 N ATOM 715 CA TRP A 42 14.556 -10.328 -13.260 1.00 53.41 C ATOM 716 C TRP A 42 14.215 -11.560 -14.091 1.00 63.14 C ATOM 717 O TRP A 42 13.606 -12.506 -13.594 1.00 63.54 O ATOM 718 CB TRP A 42 13.406 -10.010 -12.302 1.00 70.14 C ATOM 719 CG TRP A 42 13.840 -9.253 -11.084 1.00 65.01 C ATOM 720 CD1 TRP A 42 14.877 -8.369 -10.994 1.00 22.44 C ATOM 721 CD2 TRP A 42 13.249 -9.314 -9.781 1.00 52.43 C ATOM 722 NE1 TRP A 42 14.967 -7.877 -9.714 1.00 60.43 N ATOM 723 CE2 TRP A 42 13.979 -8.440 -8.951 1.00 33.31 C ATOM 724 CE3 TRP A 42 12.173 -10.019 -9.236 1.00 34.32 C ATOM 725 CZ2 TRP A 42 13.667 -8.258 -7.607 1.00 43.30 C ATOM 726 CZ3 TRP A 42 11.864 -9.836 -7.901 1.00 34.42 C ATOM 727 CH2 TRP A 42 12.608 -8.961 -7.099 1.00 34.42 C ATOM 0 HA TRP A 42 15.454 -10.541 -12.680 1.00 53.41 H new ATOM 0 HB2 TRP A 42 12.651 -9.429 -12.832 1.00 70.14 H new ATOM 0 HB3 TRP A 42 12.932 -10.942 -11.992 1.00 70.14 H new ATOM 0 HD1 TRP A 42 15.531 -8.096 -11.809 1.00 22.44 H new ATOM 0 HE1 TRP A 42 15.658 -7.202 -9.386 1.00 60.43 H new ATOM 0 HE3 TRP A 42 11.593 -10.695 -9.847 1.00 34.32 H new ATOM 0 HZ2 TRP A 42 14.240 -7.585 -6.986 1.00 43.30 H new ATOM 0 HZ3 TRP A 42 11.035 -10.377 -7.469 1.00 34.42 H new ATOM 0 HH2 TRP A 42 12.341 -8.839 -6.060 1.00 34.42 H new ATOM 738 N GLY A 43 14.613 -11.541 -15.360 1.00 55.43 N ATOM 739 CA GLY A 43 14.341 -12.662 -16.239 1.00 53.31 C ATOM 740 C GLY A 43 14.984 -13.947 -15.758 1.00 25.44 C ATOM 741 O GLY A 43 14.463 -15.037 -15.989 1.00 15.23 O ATOM 0 H GLY A 43 15.119 -10.769 -15.794 1.00 55.43 H new ATOM 0 HA2 GLY A 43 13.263 -12.806 -16.316 1.00 53.31 H new ATOM 0 HA3 GLY A 43 14.704 -12.431 -17.240 1.00 53.31 H new ATOM 745 N LYS A 44 16.125 -13.820 -15.087 1.00 45.13 N ATOM 746 CA LYS A 44 16.843 -14.979 -14.572 1.00 4.44 C ATOM 747 C LYS A 44 16.280 -15.411 -13.221 1.00 71.24 C ATOM 748 O LYS A 44 16.335 -16.588 -12.863 1.00 71.15 O ATOM 749 CB LYS A 44 18.334 -14.661 -14.435 1.00 74.11 C ATOM 750 CG LYS A 44 18.979 -14.202 -15.733 1.00 35.33 C ATOM 751 CD LYS A 44 20.187 -13.320 -15.473 1.00 4.01 C ATOM 752 CE LYS A 44 21.397 -14.140 -15.049 1.00 54.22 C ATOM 753 NZ LYS A 44 21.352 -14.488 -13.602 1.00 44.05 N ATOM 0 H LYS A 44 16.572 -12.925 -14.888 1.00 45.13 H new ATOM 0 HA LYS A 44 16.715 -15.798 -15.279 1.00 4.44 H new ATOM 0 HB2 LYS A 44 18.464 -13.886 -13.680 1.00 74.11 H new ATOM 0 HB3 LYS A 44 18.855 -15.548 -14.074 1.00 74.11 H new ATOM 0 HG2 LYS A 44 19.281 -15.071 -16.318 1.00 35.33 H new ATOM 0 HG3 LYS A 44 18.249 -13.655 -16.329 1.00 35.33 H new ATOM 0 HD2 LYS A 44 20.427 -12.755 -16.374 1.00 4.01 H new ATOM 0 HD3 LYS A 44 19.948 -12.594 -14.696 1.00 4.01 H new ATOM 0 HE2 LYS A 44 21.442 -15.054 -15.641 1.00 54.22 H new ATOM 0 HE3 LYS A 44 22.308 -13.579 -15.259 1.00 54.22 H new ATOM 0 HZ1 LYS A 44 22.313 -14.454 -13.207 1.00 44.05 H new ATOM 0 HZ2 LYS A 44 20.747 -13.808 -13.100 1.00 44.05 H new ATOM 0 HZ3 LYS A 44 20.965 -15.446 -13.487 1.00 44.05 H new ATOM 767 N TYR A 45 15.739 -14.453 -12.477 1.00 14.54 N ATOM 768 CA TYR A 45 15.166 -14.736 -11.166 1.00 12.12 C ATOM 769 C TYR A 45 14.024 -15.741 -11.275 1.00 2.13 C ATOM 770 O TYR A 45 13.711 -16.449 -10.318 1.00 62.51 O ATOM 771 CB TYR A 45 14.664 -13.445 -10.516 1.00 31.01 C ATOM 772 CG TYR A 45 14.517 -13.541 -9.015 1.00 42.30 C ATOM 773 CD1 TYR A 45 15.625 -13.461 -8.181 1.00 30.30 C ATOM 774 CD2 TYR A 45 13.268 -13.710 -8.430 1.00 2.40 C ATOM 775 CE1 TYR A 45 15.494 -13.548 -6.809 1.00 2.33 C ATOM 776 CE2 TYR A 45 13.126 -13.797 -7.058 1.00 24.41 C ATOM 777 CZ TYR A 45 14.243 -13.716 -6.252 1.00 65.42 C ATOM 778 OH TYR A 45 14.109 -13.802 -4.885 1.00 10.31 O ATOM 0 H TYR A 45 15.685 -13.474 -12.759 1.00 14.54 H new ATOM 0 HA TYR A 45 15.948 -15.169 -10.542 1.00 12.12 H new ATOM 0 HB2 TYR A 45 15.354 -12.636 -10.754 1.00 31.01 H new ATOM 0 HB3 TYR A 45 13.700 -13.180 -10.951 1.00 31.01 H new ATOM 0 HD1 TYR A 45 16.606 -13.328 -8.613 1.00 30.30 H new ATOM 0 HD2 TYR A 45 12.392 -13.775 -9.059 1.00 2.40 H new ATOM 0 HE1 TYR A 45 16.366 -13.485 -6.175 1.00 2.33 H new ATOM 0 HE2 TYR A 45 12.148 -13.927 -6.620 1.00 24.41 H new ATOM 0 HH TYR A 45 13.163 -13.918 -4.656 1.00 10.31 H new ATOM 788 N ARG A 46 13.405 -15.797 -12.449 1.00 53.43 N ATOM 789 CA ARG A 46 12.296 -16.714 -12.686 1.00 4.12 C ATOM 790 C ARG A 46 12.696 -18.148 -12.350 1.00 53.11 C ATOM 791 O ARG A 46 12.191 -18.737 -11.395 1.00 40.20 O ATOM 792 CB ARG A 46 11.836 -16.628 -14.142 1.00 31.53 C ATOM 793 CG ARG A 46 10.745 -15.597 -14.377 1.00 73.14 C ATOM 794 CD ARG A 46 9.389 -16.257 -14.576 1.00 64.13 C ATOM 795 NE ARG A 46 8.405 -15.789 -13.603 1.00 62.33 N ATOM 796 CZ ARG A 46 8.304 -16.273 -12.372 1.00 12.55 C ATOM 797 NH1 ARG A 46 9.121 -17.234 -11.962 1.00 61.55 N ATOM 798 NH2 ARG A 46 7.382 -15.797 -11.544 1.00 21.31 N ATOM 0 H ARG A 46 13.652 -15.218 -13.252 1.00 53.43 H new ATOM 0 HA ARG A 46 11.471 -16.423 -12.035 1.00 4.12 H new ATOM 0 HB2 ARG A 46 12.693 -16.387 -14.771 1.00 31.53 H new ATOM 0 HB3 ARG A 46 11.474 -17.606 -14.458 1.00 31.53 H new ATOM 0 HG2 ARG A 46 10.698 -14.915 -13.528 1.00 73.14 H new ATOM 0 HG3 ARG A 46 10.992 -14.998 -15.254 1.00 73.14 H new ATOM 0 HD2 ARG A 46 9.029 -16.050 -15.584 1.00 64.13 H new ATOM 0 HD3 ARG A 46 9.496 -17.338 -14.492 1.00 64.13 H new ATOM 0 HE ARG A 46 7.761 -15.050 -13.885 1.00 62.33 H new ATOM 0 HH11 ARG A 46 9.831 -17.604 -12.594 1.00 61.55 H new ATOM 0 HH12 ARG A 46 9.039 -17.603 -11.015 1.00 61.55 H new ATOM 0 HH21 ARG A 46 6.750 -15.059 -11.854 1.00 21.31 H new ATOM 0 HH22 ARG A 46 7.305 -16.170 -10.598 1.00 21.31 H new ATOM 812 N ARG A 47 13.606 -18.704 -13.144 1.00 1.54 N ATOM 813 CA ARG A 47 14.073 -20.069 -12.932 1.00 42.35 C ATOM 814 C ARG A 47 14.687 -20.224 -11.545 1.00 10.45 C ATOM 815 O ARG A 47 14.755 -21.329 -11.006 1.00 71.20 O ATOM 816 CB ARG A 47 15.098 -20.451 -14.002 1.00 0.22 C ATOM 817 CG ARG A 47 14.652 -20.126 -15.417 1.00 43.42 C ATOM 818 CD ARG A 47 13.308 -20.760 -15.738 1.00 55.11 C ATOM 819 NE ARG A 47 13.312 -21.420 -17.041 1.00 74.14 N ATOM 820 CZ ARG A 47 13.957 -22.553 -17.290 1.00 34.24 C ATOM 821 NH1 ARG A 47 14.648 -23.152 -16.328 1.00 45.12 N ATOM 822 NH2 ARG A 47 13.913 -23.093 -18.501 1.00 30.30 N ATOM 0 H ARG A 47 14.034 -18.230 -13.939 1.00 1.54 H new ATOM 0 HA ARG A 47 13.214 -20.736 -13.006 1.00 42.35 H new ATOM 0 HB2 ARG A 47 16.035 -19.932 -13.797 1.00 0.22 H new ATOM 0 HB3 ARG A 47 15.303 -21.519 -13.931 1.00 0.22 H new ATOM 0 HG2 ARG A 47 14.584 -19.045 -15.539 1.00 43.42 H new ATOM 0 HG3 ARG A 47 15.401 -20.480 -16.126 1.00 43.42 H new ATOM 0 HD2 ARG A 47 13.055 -21.486 -14.965 1.00 55.11 H new ATOM 0 HD3 ARG A 47 12.533 -19.994 -15.722 1.00 55.11 H new ATOM 0 HE ARG A 47 12.790 -20.986 -17.802 1.00 74.14 H new ATOM 0 HH11 ARG A 47 14.684 -22.742 -15.395 1.00 45.12 H new ATOM 0 HH12 ARG A 47 15.143 -24.023 -16.522 1.00 45.12 H new ATOM 0 HH21 ARG A 47 13.383 -22.637 -19.244 1.00 30.30 H new ATOM 0 HH22 ARG A 47 14.410 -23.964 -18.689 1.00 30.30 H new ATOM 836 N MET A 48 15.132 -19.111 -10.972 1.00 15.34 N ATOM 837 CA MET A 48 15.739 -19.124 -9.646 1.00 53.02 C ATOM 838 C MET A 48 14.711 -18.778 -8.572 1.00 72.35 C ATOM 839 O MET A 48 15.061 -18.287 -7.499 1.00 44.11 O ATOM 840 CB MET A 48 16.908 -18.138 -9.586 1.00 55.55 C ATOM 841 CG MET A 48 17.947 -18.362 -10.673 1.00 25.01 C ATOM 842 SD MET A 48 19.032 -19.757 -10.319 1.00 13.12 S ATOM 843 CE MET A 48 19.083 -20.562 -11.919 1.00 4.14 C ATOM 0 H MET A 48 15.084 -18.189 -11.405 1.00 15.34 H new ATOM 0 HA MET A 48 16.112 -20.130 -9.456 1.00 53.02 H new ATOM 0 HB2 MET A 48 16.521 -17.122 -9.668 1.00 55.55 H new ATOM 0 HB3 MET A 48 17.390 -18.217 -8.612 1.00 55.55 H new ATOM 0 HG2 MET A 48 17.442 -18.532 -11.624 1.00 25.01 H new ATOM 0 HG3 MET A 48 18.547 -17.460 -10.788 1.00 25.01 H new ATOM 0 HE1 MET A 48 19.718 -21.446 -11.861 1.00 4.14 H new ATOM 0 HE2 MET A 48 18.075 -20.857 -12.210 1.00 4.14 H new ATOM 0 HE3 MET A 48 19.488 -19.873 -12.660 1.00 4.14 H new ATOM 853 N LEU A 49 13.443 -19.037 -8.870 1.00 11.14 N ATOM 854 CA LEU A 49 12.364 -18.753 -7.931 1.00 0.23 C ATOM 855 C LEU A 49 11.770 -20.043 -7.376 1.00 1.14 C ATOM 856 O LEU A 49 11.222 -20.064 -6.273 1.00 33.54 O ATOM 857 CB LEU A 49 11.271 -17.927 -8.613 1.00 75.32 C ATOM 858 CG LEU A 49 10.472 -16.990 -7.707 1.00 33.24 C ATOM 859 CD1 LEU A 49 9.995 -15.774 -8.484 1.00 1.14 C ATOM 860 CD2 LEU A 49 9.294 -17.726 -7.086 1.00 14.40 C ATOM 0 H LEU A 49 13.137 -19.443 -9.754 1.00 11.14 H new ATOM 0 HA LEU A 49 12.780 -18.180 -7.102 1.00 0.23 H new ATOM 0 HB2 LEU A 49 11.732 -17.332 -9.401 1.00 75.32 H new ATOM 0 HB3 LEU A 49 10.575 -18.612 -9.097 1.00 75.32 H new ATOM 0 HG LEU A 49 11.125 -16.648 -6.904 1.00 33.24 H new ATOM 0 HD11 LEU A 49 9.428 -15.119 -7.822 1.00 1.14 H new ATOM 0 HD12 LEU A 49 10.856 -15.234 -8.879 1.00 1.14 H new ATOM 0 HD13 LEU A 49 9.359 -16.096 -9.308 1.00 1.14 H new ATOM 0 HD21 LEU A 49 8.736 -17.044 -6.444 1.00 14.40 H new ATOM 0 HD22 LEU A 49 8.640 -18.098 -7.875 1.00 14.40 H new ATOM 0 HD23 LEU A 49 9.660 -18.564 -6.493 1.00 14.40 H new