USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 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 166:sc= -0.376 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0.336 USER MOD Set 1.3: A 21 CYS SG : rot -140:sc= 0.276 USER MOD Set 1.4: A 24 CYS SG : rot -114:sc= 0.579 USER MOD Single : A 7 LYS NZ :NH3+ 139:sc= -0.36 (180deg=-3.96!) USER MOD Single : A 8 LYS NZ :NH3+ -148:sc= -0.567 (180deg=-2.45!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.548 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0407) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -2.81 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 -146:sc= -0.216 (180deg=-1.52!) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.665 2.181 1.355 1.00 62.32 N ATOM 143 CA LYS A 7 5.181 2.431 0.003 1.00 33.31 C ATOM 144 C LYS A 7 5.929 3.597 -0.635 1.00 30.24 C ATOM 145 O LYS A 7 6.774 4.228 0.000 1.00 4.54 O ATOM 146 CB LYS A 7 3.679 2.722 0.021 1.00 61.03 C ATOM 147 CG LYS A 7 3.230 3.526 1.229 1.00 53.25 C ATOM 148 CD LYS A 7 2.654 2.631 2.313 1.00 34.44 C ATOM 149 CE LYS A 7 1.352 1.982 1.867 1.00 15.53 C ATOM 150 NZ LYS A 7 0.555 1.485 3.022 1.00 53.51 N ATOM 0 HA LYS A 7 5.363 1.536 -0.592 1.00 33.31 H new ATOM 0 HB2 LYS A 7 3.412 3.264 -0.886 1.00 61.03 H new ATOM 0 HB3 LYS A 7 3.134 1.778 0.000 1.00 61.03 H new ATOM 0 HG2 LYS A 7 4.076 4.085 1.629 1.00 53.25 H new ATOM 0 HG3 LYS A 7 2.481 4.256 0.923 1.00 53.25 H new ATOM 0 HD2 LYS A 7 3.378 1.858 2.570 1.00 34.44 H new ATOM 0 HD3 LYS A 7 2.479 3.217 3.215 1.00 34.44 H new ATOM 0 HE2 LYS A 7 0.762 2.704 1.302 1.00 15.53 H new ATOM 0 HE3 LYS A 7 1.571 1.153 1.194 1.00 15.53 H new ATOM 0 HZ1 LYS A 7 -0.451 1.697 2.866 1.00 53.51 H new ATOM 0 HZ2 LYS A 7 0.682 0.457 3.114 1.00 53.51 H new ATOM 0 HZ3 LYS A 7 0.877 1.953 3.893 1.00 53.51 H new ATOM 164 N LYS A 8 5.612 3.879 -1.895 1.00 40.01 N ATOM 165 CA LYS A 8 6.251 4.972 -2.619 1.00 63.43 C ATOM 166 C LYS A 8 5.225 5.769 -3.418 1.00 63.31 C ATOM 167 O LYS A 8 4.253 5.210 -3.929 1.00 34.22 O ATOM 168 CB LYS A 8 7.332 4.427 -3.556 1.00 2.21 C ATOM 169 CG LYS A 8 8.129 5.511 -4.260 1.00 50.24 C ATOM 170 CD LYS A 8 8.990 4.936 -5.373 1.00 5.34 C ATOM 171 CE LYS A 8 8.284 5.014 -6.719 1.00 25.21 C ATOM 172 NZ LYS A 8 8.031 3.662 -7.290 1.00 3.21 N ATOM 0 H LYS A 8 4.916 3.365 -2.436 1.00 40.01 H new ATOM 0 HA LYS A 8 6.713 5.637 -1.889 1.00 63.43 H new ATOM 0 HB2 LYS A 8 8.015 3.800 -2.983 1.00 2.21 H new ATOM 0 HB3 LYS A 8 6.864 3.788 -4.305 1.00 2.21 H new ATOM 0 HG2 LYS A 8 7.448 6.255 -4.673 1.00 50.24 H new ATOM 0 HG3 LYS A 8 8.762 6.026 -3.537 1.00 50.24 H new ATOM 0 HD2 LYS A 8 9.933 5.480 -5.423 1.00 5.34 H new ATOM 0 HD3 LYS A 8 9.233 3.898 -5.148 1.00 5.34 H new ATOM 0 HE2 LYS A 8 7.338 5.542 -6.603 1.00 25.21 H new ATOM 0 HE3 LYS A 8 8.890 5.595 -7.414 1.00 25.21 H new ATOM 0 HZ1 LYS A 8 8.073 3.710 -8.328 1.00 3.21 H new ATOM 0 HZ2 LYS A 8 8.753 2.998 -6.944 1.00 3.21 H new ATOM 0 HZ3 LYS A 8 7.089 3.332 -6.997 1.00 3.21 H new ATOM 186 N CYS A 9 5.447 7.073 -3.523 1.00 44.32 N ATOM 187 CA CYS A 9 4.542 7.947 -4.261 1.00 30.10 C ATOM 188 C CYS A 9 4.668 7.716 -5.763 1.00 32.33 C ATOM 189 O CYS A 9 5.718 7.942 -6.365 1.00 24.32 O ATOM 190 CB CYS A 9 4.832 9.412 -3.932 1.00 2.42 C ATOM 191 SG CYS A 9 3.673 10.580 -4.683 1.00 42.42 S ATOM 0 H CYS A 9 6.247 7.550 -3.106 1.00 44.32 H new ATOM 0 HA CYS A 9 3.522 7.710 -3.959 1.00 30.10 H new ATOM 0 HB2 CYS A 9 4.812 9.541 -2.850 1.00 2.42 H new ATOM 0 HB3 CYS A 9 5.842 9.655 -4.263 1.00 2.42 H new ATOM 0 HG CYS A 9 3.809 11.746 -4.124 1.00 42.42 H new ATOM 196 N PRO A 10 3.574 7.253 -6.385 1.00 24.34 N ATOM 197 CA PRO A 10 3.536 6.979 -7.825 1.00 52.14 C ATOM 198 C PRO A 10 3.590 8.255 -8.658 1.00 20.41 C ATOM 199 O PRO A 10 3.665 8.204 -9.886 1.00 40.34 O ATOM 200 CB PRO A 10 2.193 6.271 -8.017 1.00 73.45 C ATOM 201 CG PRO A 10 1.349 6.746 -6.886 1.00 64.52 C ATOM 202 CD PRO A 10 2.287 6.960 -5.730 1.00 73.13 C ATOM 0 HA PRO A 10 4.393 6.390 -8.151 1.00 52.14 H new ATOM 0 HB2 PRO A 10 1.746 6.524 -8.978 1.00 73.45 H new ATOM 0 HB3 PRO A 10 2.310 5.188 -7.996 1.00 73.45 H new ATOM 0 HG2 PRO A 10 0.833 7.670 -7.146 1.00 64.52 H new ATOM 0 HG3 PRO A 10 0.583 6.012 -6.636 1.00 64.52 H new ATOM 0 HD2 PRO A 10 1.962 7.785 -5.096 1.00 73.13 H new ATOM 0 HD3 PRO A 10 2.351 6.076 -5.095 1.00 73.13 H new ATOM 210 N LYS A 11 3.549 9.399 -7.984 1.00 50.00 N ATOM 211 CA LYS A 11 3.595 10.690 -8.661 1.00 23.23 C ATOM 212 C LYS A 11 5.015 11.245 -8.679 1.00 71.32 C ATOM 213 O LYS A 11 5.469 11.783 -9.690 1.00 63.12 O ATOM 214 CB LYS A 11 2.655 11.683 -7.974 1.00 53.21 C ATOM 215 CG LYS A 11 1.396 11.981 -8.771 1.00 71.14 C ATOM 216 CD LYS A 11 0.602 10.717 -9.051 1.00 15.12 C ATOM 217 CE LYS A 11 -0.795 11.037 -9.559 1.00 12.33 C ATOM 218 NZ LYS A 11 -1.584 9.805 -9.829 1.00 34.44 N ATOM 0 H LYS A 11 3.484 9.459 -6.968 1.00 50.00 H new ATOM 0 HA LYS A 11 3.269 10.544 -9.691 1.00 23.23 H new ATOM 0 HB2 LYS A 11 2.372 11.287 -6.999 1.00 53.21 H new ATOM 0 HB3 LYS A 11 3.192 12.615 -7.796 1.00 53.21 H new ATOM 0 HG2 LYS A 11 0.775 12.688 -8.221 1.00 71.14 H new ATOM 0 HG3 LYS A 11 1.665 12.459 -9.713 1.00 71.14 H new ATOM 0 HD2 LYS A 11 1.129 10.111 -9.789 1.00 15.12 H new ATOM 0 HD3 LYS A 11 0.532 10.121 -8.141 1.00 15.12 H new ATOM 0 HE2 LYS A 11 -1.317 11.648 -8.823 1.00 12.33 H new ATOM 0 HE3 LYS A 11 -0.723 11.629 -10.472 1.00 12.33 H new ATOM 0 HZ1 LYS A 11 -2.530 10.067 -10.173 1.00 34.44 H new ATOM 0 HZ2 LYS A 11 -1.099 9.233 -10.550 1.00 34.44 H new ATOM 0 HZ3 LYS A 11 -1.676 9.252 -8.953 1.00 34.44 H new ATOM 232 N CYS A 12 5.712 11.110 -7.556 1.00 1.13 N ATOM 233 CA CYS A 12 7.082 11.599 -7.443 1.00 24.31 C ATOM 234 C CYS A 12 8.065 10.439 -7.327 1.00 32.33 C ATOM 235 O CYS A 12 8.987 10.312 -8.131 1.00 74.52 O ATOM 236 CB CYS A 12 7.217 12.520 -6.230 1.00 14.50 C ATOM 237 SG CYS A 12 5.856 13.695 -6.039 1.00 42.51 S ATOM 0 H CYS A 12 5.351 10.666 -6.711 1.00 1.13 H new ATOM 0 HA CYS A 12 7.317 12.162 -8.346 1.00 24.31 H new ATOM 0 HB2 CYS A 12 7.285 11.909 -5.330 1.00 14.50 H new ATOM 0 HB3 CYS A 12 8.152 13.074 -6.310 1.00 14.50 H new ATOM 0 HG CYS A 12 6.060 14.428 -4.985 1.00 42.51 H new ATOM 242 N GLY A 13 7.861 9.594 -6.320 1.00 14.25 N ATOM 243 CA GLY A 13 8.738 8.456 -6.118 1.00 51.12 C ATOM 244 C GLY A 13 9.407 8.476 -4.757 1.00 21.45 C ATOM 245 O GLY A 13 10.494 7.925 -4.584 1.00 52.23 O ATOM 0 H GLY A 13 7.104 9.678 -5.641 1.00 14.25 H new ATOM 0 HA2 GLY A 13 8.164 7.535 -6.224 1.00 51.12 H new ATOM 0 HA3 GLY A 13 9.502 8.447 -6.895 1.00 51.12 H new ATOM 249 N LEU A 14 8.755 9.111 -3.789 1.00 53.31 N ATOM 250 CA LEU A 14 9.294 9.201 -2.436 1.00 12.13 C ATOM 251 C LEU A 14 8.798 8.045 -1.575 1.00 61.45 C ATOM 252 O LEU A 14 7.613 7.711 -1.589 1.00 73.31 O ATOM 253 CB LEU A 14 8.900 10.534 -1.797 1.00 12.00 C ATOM 254 CG LEU A 14 8.866 10.561 -0.269 1.00 5.33 C ATOM 255 CD1 LEU A 14 10.249 10.296 0.302 1.00 15.31 C ATOM 256 CD2 LEU A 14 8.328 11.895 0.229 1.00 23.01 C ATOM 0 H LEU A 14 7.853 9.571 -3.915 1.00 53.31 H new ATOM 0 HA LEU A 14 10.381 9.142 -2.499 1.00 12.13 H new ATOM 0 HB2 LEU A 14 9.598 11.298 -2.139 1.00 12.00 H new ATOM 0 HB3 LEU A 14 7.914 10.814 -2.168 1.00 12.00 H new ATOM 0 HG LEU A 14 8.198 9.771 0.073 1.00 5.33 H new ATOM 0 HD11 LEU A 14 10.204 10.319 1.391 1.00 15.31 H new ATOM 0 HD12 LEU A 14 10.596 9.316 -0.026 1.00 15.31 H new ATOM 0 HD13 LEU A 14 10.940 11.062 -0.049 1.00 15.31 H new ATOM 0 HD21 LEU A 14 8.311 11.896 1.319 1.00 23.01 H new ATOM 0 HD22 LEU A 14 8.970 12.701 -0.125 1.00 23.01 H new ATOM 0 HD23 LEU A 14 7.317 12.044 -0.150 1.00 23.01 H new ATOM 268 N TYR A 15 9.711 7.439 -0.824 1.00 65.24 N ATOM 269 CA TYR A 15 9.367 6.320 0.045 1.00 20.44 C ATOM 270 C TYR A 15 8.856 6.814 1.395 1.00 2.21 C ATOM 271 O TYR A 15 9.328 7.824 1.919 1.00 64.22 O ATOM 272 CB TYR A 15 10.580 5.412 0.248 1.00 40.15 C ATOM 273 CG TYR A 15 10.495 4.107 -0.511 1.00 12.10 C ATOM 274 CD1 TYR A 15 10.487 4.088 -1.900 1.00 11.31 C ATOM 275 CD2 TYR A 15 10.421 2.893 0.161 1.00 63.32 C ATOM 276 CE1 TYR A 15 10.408 2.898 -2.598 1.00 53.41 C ATOM 277 CE2 TYR A 15 10.343 1.699 -0.528 1.00 21.44 C ATOM 278 CZ TYR A 15 10.337 1.707 -1.908 1.00 71.13 C ATOM 279 OH TYR A 15 10.259 0.519 -2.598 1.00 60.40 O ATOM 0 H TYR A 15 10.696 7.704 -0.800 1.00 65.24 H new ATOM 0 HA TYR A 15 8.572 5.751 -0.437 1.00 20.44 H new ATOM 0 HB2 TYR A 15 11.478 5.945 -0.063 1.00 40.15 H new ATOM 0 HB3 TYR A 15 10.689 5.198 1.311 1.00 40.15 H new ATOM 0 HD1 TYR A 15 10.544 5.019 -2.444 1.00 11.31 H new ATOM 0 HD2 TYR A 15 10.425 2.883 1.241 1.00 63.32 H new ATOM 0 HE1 TYR A 15 10.402 2.901 -3.678 1.00 53.41 H new ATOM 0 HE2 TYR A 15 10.287 0.764 0.010 1.00 21.44 H new ATOM 0 HH TYR A 15 10.217 -0.226 -1.963 1.00 60.40 H new ATOM 289 N THR A 16 7.887 6.096 1.953 1.00 4.04 N ATOM 290 CA THR A 16 7.310 6.460 3.241 1.00 15.40 C ATOM 291 C THR A 16 6.305 5.414 3.709 1.00 10.30 C ATOM 292 O THR A 16 5.937 4.512 2.956 1.00 22.50 O ATOM 293 CB THR A 16 6.613 7.832 3.176 1.00 50.34 C ATOM 294 OG1 THR A 16 6.184 8.225 4.484 1.00 4.21 O ATOM 295 CG2 THR A 16 5.417 7.788 2.236 1.00 64.54 C ATOM 0 H THR A 16 7.485 5.258 1.533 1.00 4.04 H new ATOM 0 HA THR A 16 8.134 6.512 3.953 1.00 15.40 H new ATOM 0 HB THR A 16 7.328 8.561 2.794 1.00 50.34 H new ATOM 0 HG1 THR A 16 5.743 9.099 4.435 1.00 4.21 H new ATOM 0 HG21 THR A 16 4.941 8.768 2.207 1.00 64.54 H new ATOM 0 HG22 THR A 16 5.751 7.517 1.235 1.00 64.54 H new ATOM 0 HG23 THR A 16 4.701 7.048 2.593 1.00 64.54 H new ATOM 303 N LEU A 17 5.865 5.540 4.956 1.00 44.10 N ATOM 304 CA LEU A 17 4.900 4.605 5.525 1.00 1.31 C ATOM 305 C LEU A 17 3.628 5.329 5.954 1.00 43.13 C ATOM 306 O LEU A 17 2.706 4.718 6.496 1.00 33.14 O ATOM 307 CB LEU A 17 5.513 3.874 6.721 1.00 43.52 C ATOM 308 CG LEU A 17 6.844 3.166 6.465 1.00 52.01 C ATOM 309 CD1 LEU A 17 7.824 3.448 7.593 1.00 72.40 C ATOM 310 CD2 LEU A 17 6.628 1.669 6.303 1.00 71.34 C ATOM 0 H LEU A 17 6.161 6.280 5.592 1.00 44.10 H new ATOM 0 HA LEU A 17 4.640 3.877 4.757 1.00 1.31 H new ATOM 0 HB2 LEU A 17 5.657 4.594 7.527 1.00 43.52 H new ATOM 0 HB3 LEU A 17 4.794 3.136 7.077 1.00 43.52 H new ATOM 0 HG LEU A 17 7.269 3.553 5.539 1.00 52.01 H new ATOM 0 HD11 LEU A 17 8.765 2.936 7.394 1.00 72.40 H new ATOM 0 HD12 LEU A 17 8.002 4.521 7.661 1.00 72.40 H new ATOM 0 HD13 LEU A 17 7.408 3.089 8.534 1.00 72.40 H new ATOM 0 HD21 LEU A 17 7.585 1.181 6.121 1.00 71.34 H new ATOM 0 HD22 LEU A 17 6.181 1.265 7.212 1.00 71.34 H new ATOM 0 HD23 LEU A 17 5.962 1.487 5.460 1.00 71.34 H new ATOM 322 N LYS A 18 3.584 6.634 5.709 1.00 73.43 N ATOM 323 CA LYS A 18 2.424 7.442 6.066 1.00 55.11 C ATOM 324 C LYS A 18 1.303 7.266 5.047 1.00 31.42 C ATOM 325 O LYS A 18 0.216 7.819 5.205 1.00 74.11 O ATOM 326 CB LYS A 18 2.815 8.919 6.160 1.00 25.42 C ATOM 327 CG LYS A 18 3.634 9.254 7.394 1.00 32.11 C ATOM 328 CD LYS A 18 2.760 9.791 8.515 1.00 72.12 C ATOM 329 CE LYS A 18 2.185 8.666 9.362 1.00 73.51 C ATOM 330 NZ LYS A 18 1.688 9.158 10.676 1.00 55.02 N ATOM 0 H LYS A 18 4.339 7.155 5.264 1.00 73.43 H new ATOM 0 HA LYS A 18 2.063 7.105 7.038 1.00 55.11 H new ATOM 0 HB2 LYS A 18 3.384 9.193 5.271 1.00 25.42 H new ATOM 0 HB3 LYS A 18 1.910 9.527 6.159 1.00 25.42 H new ATOM 0 HG2 LYS A 18 4.159 8.362 7.736 1.00 32.11 H new ATOM 0 HG3 LYS A 18 4.394 9.993 7.138 1.00 32.11 H new ATOM 0 HD2 LYS A 18 3.346 10.460 9.146 1.00 72.12 H new ATOM 0 HD3 LYS A 18 1.947 10.382 8.093 1.00 72.12 H new ATOM 0 HE2 LYS A 18 1.369 8.186 8.822 1.00 73.51 H new ATOM 0 HE3 LYS A 18 2.950 7.907 9.525 1.00 73.51 H new ATOM 0 HZ1 LYS A 18 1.304 8.361 11.223 1.00 55.02 H new ATOM 0 HZ2 LYS A 18 2.472 9.594 11.203 1.00 55.02 H new ATOM 0 HZ3 LYS A 18 0.940 9.864 10.522 1.00 55.02 H new ATOM 344 N GLU A 19 1.576 6.489 4.003 1.00 33.34 N ATOM 345 CA GLU A 19 0.589 6.239 2.958 1.00 45.24 C ATOM 346 C GLU A 19 0.237 7.531 2.224 1.00 32.40 C ATOM 347 O GLU A 19 -0.701 7.567 1.427 1.00 23.23 O ATOM 348 CB GLU A 19 -0.675 5.620 3.558 1.00 11.10 C ATOM 349 CG GLU A 19 -0.404 4.400 4.422 1.00 13.23 C ATOM 350 CD GLU A 19 -1.460 3.323 4.258 1.00 43.43 C ATOM 351 OE1 GLU A 19 -1.819 3.015 3.103 1.00 0.31 O ATOM 352 OE2 GLU A 19 -1.928 2.790 5.285 1.00 63.13 O ATOM 0 H GLU A 19 2.471 6.022 3.858 1.00 33.34 H new ATOM 0 HA GLU A 19 1.022 5.540 2.242 1.00 45.24 H new ATOM 0 HB2 GLU A 19 -1.189 6.372 4.157 1.00 11.10 H new ATOM 0 HB3 GLU A 19 -1.351 5.340 2.750 1.00 11.10 H new ATOM 0 HG2 GLU A 19 0.572 3.988 4.167 1.00 13.23 H new ATOM 0 HG3 GLU A 19 -0.359 4.703 5.468 1.00 13.23 H new ATOM 359 N ILE A 20 0.996 8.586 2.497 1.00 62.44 N ATOM 360 CA ILE A 20 0.765 9.877 1.862 1.00 5.23 C ATOM 361 C ILE A 20 2.080 10.599 1.590 1.00 32.14 C ATOM 362 O ILE A 20 2.977 10.616 2.434 1.00 4.44 O ATOM 363 CB ILE A 20 -0.132 10.779 2.730 1.00 64.32 C ATOM 364 CG1 ILE A 20 -1.493 10.117 2.956 1.00 4.23 C ATOM 365 CG2 ILE A 20 -0.302 12.143 2.079 1.00 73.24 C ATOM 366 CD1 ILE A 20 -2.351 10.062 1.712 1.00 32.43 C ATOM 0 H ILE A 20 1.776 8.572 3.154 1.00 62.44 H new ATOM 0 HA ILE A 20 0.260 9.678 0.917 1.00 5.23 H new ATOM 0 HB ILE A 20 0.348 10.918 3.698 1.00 64.32 H new ATOM 0 HG12 ILE A 20 -1.338 9.104 3.326 1.00 4.23 H new ATOM 0 HG13 ILE A 20 -2.029 10.662 3.733 1.00 4.23 H new ATOM 0 HG21 ILE A 20 -0.939 12.768 2.705 1.00 73.24 H new ATOM 0 HG22 ILE A 20 0.673 12.616 1.966 1.00 73.24 H new ATOM 0 HG23 ILE A 20 -0.763 12.023 1.098 1.00 73.24 H new ATOM 0 HD11 ILE A 20 -3.300 9.580 1.946 1.00 32.43 H new ATOM 0 HD12 ILE A 20 -2.536 11.074 1.353 1.00 32.43 H new ATOM 0 HD13 ILE A 20 -1.835 9.492 0.939 1.00 32.43 H new ATOM 378 N CYS A 21 2.188 11.194 0.407 1.00 61.21 N ATOM 379 CA CYS A 21 3.394 11.919 0.023 1.00 22.30 C ATOM 380 C CYS A 21 3.431 13.297 0.676 1.00 72.04 C ATOM 381 O CYS A 21 2.611 14.169 0.391 1.00 4.52 O ATOM 382 CB CYS A 21 3.465 12.061 -1.499 1.00 40.12 C ATOM 383 SG CYS A 21 4.941 12.922 -2.090 1.00 4.55 S ATOM 0 H CYS A 21 1.455 11.189 -0.303 1.00 61.21 H new ATOM 0 HA CYS A 21 4.257 11.350 0.369 1.00 22.30 H new ATOM 0 HB2 CYS A 21 3.432 11.068 -1.948 1.00 40.12 H new ATOM 0 HB3 CYS A 21 2.581 12.597 -1.845 1.00 40.12 H new ATOM 0 HG CYS A 21 4.620 13.706 -3.076 1.00 4.55 H new ATOM 388 N PRO A 22 4.405 13.499 1.576 1.00 71.35 N ATOM 389 CA PRO A 22 4.573 14.767 2.290 1.00 5.14 C ATOM 390 C PRO A 22 5.052 15.889 1.375 1.00 74.21 C ATOM 391 O PRO A 22 5.129 17.048 1.783 1.00 24.44 O ATOM 392 CB PRO A 22 5.636 14.445 3.342 1.00 42.33 C ATOM 393 CG PRO A 22 6.405 13.306 2.768 1.00 52.02 C ATOM 394 CD PRO A 22 5.418 12.503 1.966 1.00 60.12 C ATOM 0 HA PRO A 22 3.633 15.125 2.710 1.00 5.14 H new ATOM 0 HB2 PRO A 22 6.281 15.304 3.529 1.00 42.33 H new ATOM 0 HB3 PRO A 22 5.181 14.175 4.295 1.00 42.33 H new ATOM 0 HG2 PRO A 22 7.220 13.663 2.139 1.00 52.02 H new ATOM 0 HG3 PRO A 22 6.852 12.700 3.556 1.00 52.02 H new ATOM 0 HD2 PRO A 22 5.886 12.044 1.095 1.00 60.12 H new ATOM 0 HD3 PRO A 22 4.982 11.696 2.556 1.00 60.12 H new ATOM 402 N LYS A 23 5.375 15.536 0.135 1.00 5.31 N ATOM 403 CA LYS A 23 5.845 16.513 -0.840 1.00 54.53 C ATOM 404 C LYS A 23 4.673 17.195 -1.538 1.00 24.01 C ATOM 405 O LYS A 23 4.514 18.414 -1.457 1.00 31.05 O ATOM 406 CB LYS A 23 6.745 15.837 -1.877 1.00 23.44 C ATOM 407 CG LYS A 23 8.094 16.514 -2.046 1.00 12.44 C ATOM 408 CD LYS A 23 8.923 16.429 -0.777 1.00 75.02 C ATOM 409 CE LYS A 23 9.758 17.684 -0.571 1.00 4.03 C ATOM 410 NZ LYS A 23 10.688 17.925 -1.708 1.00 30.04 N ATOM 0 H LYS A 23 5.320 14.581 -0.218 1.00 5.31 H new ATOM 0 HA LYS A 23 6.419 17.271 -0.307 1.00 54.53 H new ATOM 0 HB2 LYS A 23 6.903 14.798 -1.586 1.00 23.44 H new ATOM 0 HB3 LYS A 23 6.231 15.824 -2.838 1.00 23.44 H new ATOM 0 HG2 LYS A 23 8.636 16.046 -2.868 1.00 12.44 H new ATOM 0 HG3 LYS A 23 7.946 17.560 -2.316 1.00 12.44 H new ATOM 0 HD2 LYS A 23 8.265 16.284 0.080 1.00 75.02 H new ATOM 0 HD3 LYS A 23 9.578 15.559 -0.827 1.00 75.02 H new ATOM 0 HE2 LYS A 23 9.098 18.544 -0.453 1.00 4.03 H new ATOM 0 HE3 LYS A 23 10.330 17.592 0.352 1.00 4.03 H new ATOM 0 HZ1 LYS A 23 11.309 18.729 -1.484 1.00 30.04 H new ATOM 0 HZ2 LYS A 23 11.266 17.076 -1.870 1.00 30.04 H new ATOM 0 HZ3 LYS A 23 10.140 18.139 -2.565 1.00 30.04 H new ATOM 424 N CYS A 24 3.853 16.402 -2.218 1.00 22.40 N ATOM 425 CA CYS A 24 2.693 16.929 -2.929 1.00 50.55 C ATOM 426 C CYS A 24 1.408 16.648 -2.157 1.00 64.11 C ATOM 427 O CYS A 24 0.510 17.486 -2.099 1.00 63.32 O ATOM 428 CB CYS A 24 2.606 16.320 -4.329 1.00 64.15 C ATOM 429 SG CYS A 24 2.586 14.511 -4.346 1.00 51.42 S ATOM 0 H CYS A 24 3.970 15.391 -2.292 1.00 22.40 H new ATOM 0 HA CYS A 24 2.812 18.009 -3.018 1.00 50.55 H new ATOM 0 HB2 CYS A 24 1.704 16.687 -4.818 1.00 64.15 H new ATOM 0 HB3 CYS A 24 3.453 16.669 -4.919 1.00 64.15 H new ATOM 0 HG CYS A 24 3.670 14.070 -4.912 1.00 51.42 H new ATOM 434 N GLY A 25 1.327 15.459 -1.566 1.00 32.24 N ATOM 435 CA GLY A 25 0.147 15.086 -0.808 1.00 65.13 C ATOM 436 C GLY A 25 -0.491 13.809 -1.317 1.00 73.31 C ATOM 437 O GLY A 25 -1.163 13.103 -0.567 1.00 34.00 O ATOM 0 H GLY A 25 2.058 14.748 -1.599 1.00 32.24 H new ATOM 0 HA2 GLY A 25 0.418 14.960 0.240 1.00 65.13 H new ATOM 0 HA3 GLY A 25 -0.581 15.896 -0.854 1.00 65.13 H new ATOM 441 N GLU A 26 -0.280 13.514 -2.596 1.00 33.13 N ATOM 442 CA GLU A 26 -0.842 12.313 -3.205 1.00 63.03 C ATOM 443 C GLU A 26 -0.514 11.077 -2.372 1.00 71.23 C ATOM 444 O GLU A 26 0.576 10.962 -1.812 1.00 74.22 O ATOM 445 CB GLU A 26 -0.310 12.139 -4.628 1.00 54.22 C ATOM 446 CG GLU A 26 -0.978 11.010 -5.395 1.00 2.40 C ATOM 447 CD GLU A 26 -2.468 10.926 -5.126 1.00 22.02 C ATOM 448 OE1 GLU A 26 -3.149 11.967 -5.235 1.00 44.30 O ATOM 449 OE2 GLU A 26 -2.953 9.820 -4.807 1.00 54.41 O ATOM 0 H GLU A 26 0.275 14.089 -3.230 1.00 33.13 H new ATOM 0 HA GLU A 26 -1.925 12.428 -3.242 1.00 63.03 H new ATOM 0 HB2 GLU A 26 -0.450 13.071 -5.175 1.00 54.22 H new ATOM 0 HB3 GLU A 26 0.763 11.952 -4.585 1.00 54.22 H new ATOM 0 HG2 GLU A 26 -0.813 11.153 -6.463 1.00 2.40 H new ATOM 0 HG3 GLU A 26 -0.509 10.064 -5.124 1.00 2.40 H new ATOM 456 N LYS A 27 -1.466 10.153 -2.296 1.00 63.25 N ATOM 457 CA LYS A 27 -1.281 8.925 -1.533 1.00 75.11 C ATOM 458 C LYS A 27 -0.189 8.059 -2.153 1.00 33.22 C ATOM 459 O LYS A 27 -0.040 8.009 -3.375 1.00 23.13 O ATOM 460 CB LYS A 27 -2.593 8.139 -1.465 1.00 14.33 C ATOM 461 CG LYS A 27 -3.802 9.000 -1.147 1.00 11.51 C ATOM 462 CD LYS A 27 -4.765 8.287 -0.213 1.00 33.41 C ATOM 463 CE LYS A 27 -5.627 7.282 -0.963 1.00 55.34 C ATOM 464 NZ LYS A 27 -6.278 6.312 -0.039 1.00 1.04 N ATOM 0 H LYS A 27 -2.374 10.232 -2.754 1.00 63.25 H new ATOM 0 HA LYS A 27 -0.975 9.197 -0.523 1.00 75.11 H new ATOM 0 HB2 LYS A 27 -2.756 7.637 -2.419 1.00 14.33 H new ATOM 0 HB3 LYS A 27 -2.502 7.361 -0.707 1.00 14.33 H new ATOM 0 HG2 LYS A 27 -3.475 9.934 -0.690 1.00 11.51 H new ATOM 0 HG3 LYS A 27 -4.317 9.261 -2.072 1.00 11.51 H new ATOM 0 HD2 LYS A 27 -4.204 7.775 0.569 1.00 33.41 H new ATOM 0 HD3 LYS A 27 -5.404 9.019 0.281 1.00 33.41 H new ATOM 0 HE2 LYS A 27 -6.392 7.812 -1.531 1.00 55.34 H new ATOM 0 HE3 LYS A 27 -5.012 6.742 -1.683 1.00 55.34 H new ATOM 0 HZ1 LYS A 27 -6.856 5.644 -0.588 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 -5.548 5.788 0.485 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 -6.885 6.825 0.632 1.00 1.04 H new ATOM 478 N THR A 28 0.574 7.376 -1.304 1.00 4.44 N ATOM 479 CA THR A 28 1.651 6.513 -1.768 1.00 74.32 C ATOM 480 C THR A 28 1.139 5.108 -2.069 1.00 50.12 C ATOM 481 O THR A 28 0.169 4.649 -1.468 1.00 61.33 O ATOM 482 CB THR A 28 2.786 6.422 -0.730 1.00 1.24 C ATOM 483 OG1 THR A 28 2.244 6.486 0.593 1.00 61.15 O ATOM 484 CG2 THR A 28 3.790 7.547 -0.928 1.00 45.14 C ATOM 0 H THR A 28 0.465 7.405 -0.290 1.00 4.44 H new ATOM 0 HA THR A 28 2.041 6.959 -2.683 1.00 74.32 H new ATOM 0 HB THR A 28 3.300 5.470 -0.866 1.00 1.24 H new ATOM 0 HG1 THR A 28 2.971 6.426 1.248 1.00 61.15 H new ATOM 0 HG21 THR A 28 4.582 7.463 -0.184 1.00 45.14 H new ATOM 0 HG22 THR A 28 4.221 7.478 -1.927 1.00 45.14 H new ATOM 0 HG23 THR A 28 3.287 8.507 -0.815 1.00 45.14 H new ATOM 492 N VAL A 29 1.799 4.430 -3.003 1.00 63.12 N ATOM 493 CA VAL A 29 1.412 3.077 -3.382 1.00 43.14 C ATOM 494 C VAL A 29 2.618 2.144 -3.398 1.00 62.22 C ATOM 495 O VAL A 29 3.762 2.594 -3.479 1.00 23.02 O ATOM 496 CB VAL A 29 0.740 3.053 -4.768 1.00 71.04 C ATOM 497 CG1 VAL A 29 -0.416 4.039 -4.818 1.00 2.23 C ATOM 498 CG2 VAL A 29 1.758 3.354 -5.858 1.00 64.21 C ATOM 0 H VAL A 29 2.604 4.796 -3.511 1.00 63.12 H new ATOM 0 HA VAL A 29 0.699 2.731 -2.634 1.00 43.14 H new ATOM 0 HB VAL A 29 0.340 2.054 -4.942 1.00 71.04 H new ATOM 0 HG11 VAL A 29 -0.878 4.008 -5.805 1.00 2.23 H new ATOM 0 HG12 VAL A 29 -1.155 3.772 -4.062 1.00 2.23 H new ATOM 0 HG13 VAL A 29 -0.045 5.045 -4.623 1.00 2.23 H new ATOM 0 HG21 VAL A 29 1.267 3.333 -6.831 1.00 64.21 H new ATOM 0 HG22 VAL A 29 2.189 4.341 -5.691 1.00 64.21 H new ATOM 0 HG23 VAL A 29 2.549 2.604 -5.835 1.00 64.21 H new ATOM 508 N ILE A 30 2.354 0.844 -3.318 1.00 14.33 N ATOM 509 CA ILE A 30 3.419 -0.152 -3.325 1.00 44.20 C ATOM 510 C ILE A 30 4.193 -0.121 -4.638 1.00 11.14 C ATOM 511 O ILE A 30 3.672 -0.451 -5.703 1.00 24.22 O ATOM 512 CB ILE A 30 2.862 -1.571 -3.103 1.00 11.23 C ATOM 513 CG1 ILE A 30 1.936 -1.595 -1.886 1.00 65.12 C ATOM 514 CG2 ILE A 30 4.001 -2.565 -2.929 1.00 0.03 C ATOM 515 CD1 ILE A 30 2.596 -1.106 -0.615 1.00 22.14 C ATOM 0 H ILE A 30 1.413 0.456 -3.248 1.00 14.33 H new ATOM 0 HA ILE A 30 4.092 0.099 -2.505 1.00 44.20 H new ATOM 0 HB ILE A 30 2.284 -1.860 -3.981 1.00 11.23 H new ATOM 0 HG12 ILE A 30 1.062 -0.978 -2.093 1.00 65.12 H new ATOM 0 HG13 ILE A 30 1.578 -2.613 -1.732 1.00 65.12 H new ATOM 0 HG21 ILE A 30 3.592 -3.563 -2.773 1.00 0.03 H new ATOM 0 HG22 ILE A 30 4.625 -2.564 -3.823 1.00 0.03 H new ATOM 0 HG23 ILE A 30 4.603 -2.281 -2.066 1.00 0.03 H new ATOM 0 HD11 ILE A 30 1.881 -1.151 0.207 1.00 22.14 H new ATOM 0 HD12 ILE A 30 3.454 -1.738 -0.384 1.00 22.14 H new ATOM 0 HD13 ILE A 30 2.929 -0.077 -0.751 1.00 22.14 H new ATOM 527 N PRO A 31 5.469 0.285 -4.562 1.00 35.05 N ATOM 528 CA PRO A 31 6.344 0.367 -5.736 1.00 53.31 C ATOM 529 C PRO A 31 6.711 -1.008 -6.282 1.00 12.24 C ATOM 530 O PRO A 31 6.602 -1.260 -7.484 1.00 62.55 O ATOM 531 CB PRO A 31 7.589 1.079 -5.201 1.00 45.31 C ATOM 532 CG PRO A 31 7.599 0.780 -3.742 1.00 23.23 C ATOM 533 CD PRO A 31 6.156 0.694 -3.326 1.00 51.42 C ATOM 0 HA PRO A 31 5.864 0.884 -6.567 1.00 53.31 H new ATOM 0 HB2 PRO A 31 8.494 0.713 -5.686 1.00 45.31 H new ATOM 0 HB3 PRO A 31 7.541 2.152 -5.385 1.00 45.31 H new ATOM 0 HG2 PRO A 31 8.120 -0.156 -3.539 1.00 23.23 H new ATOM 0 HG3 PRO A 31 8.119 1.561 -3.187 1.00 23.23 H new ATOM 0 HD2 PRO A 31 6.011 -0.032 -2.526 1.00 51.42 H new ATOM 0 HD3 PRO A 31 5.786 1.651 -2.958 1.00 51.42 H new ATOM 714 N TRP A 42 20.531 -17.753 -5.696 1.00 3.44 N ATOM 715 CA TRP A 42 21.209 -16.511 -6.052 1.00 51.32 C ATOM 716 C TRP A 42 20.258 -15.323 -5.955 1.00 11.11 C ATOM 717 O TRP A 42 20.688 -14.184 -5.778 1.00 62.41 O ATOM 718 CB TRP A 42 21.783 -16.606 -7.466 1.00 55.24 C ATOM 719 CG TRP A 42 23.156 -17.207 -7.510 1.00 10.42 C ATOM 720 CD1 TRP A 42 23.585 -18.321 -6.845 1.00 55.30 C ATOM 721 CD2 TRP A 42 24.278 -16.725 -8.257 1.00 73.42 C ATOM 722 NE1 TRP A 42 24.907 -18.560 -7.134 1.00 1.43 N ATOM 723 CE2 TRP A 42 25.356 -17.596 -7.999 1.00 25.12 C ATOM 724 CE3 TRP A 42 24.478 -15.645 -9.121 1.00 70.24 C ATOM 725 CZ2 TRP A 42 26.612 -17.418 -8.572 1.00 3.35 C ATOM 726 CZ3 TRP A 42 25.726 -15.469 -9.689 1.00 42.24 C ATOM 727 CH2 TRP A 42 26.779 -16.351 -9.414 1.00 31.55 C ATOM 0 HA TRP A 42 22.025 -16.357 -5.346 1.00 51.32 H new ATOM 0 HB2 TRP A 42 21.112 -17.204 -8.083 1.00 55.24 H new ATOM 0 HB3 TRP A 42 21.816 -15.609 -7.905 1.00 55.24 H new ATOM 0 HD1 TRP A 42 22.975 -18.925 -6.189 1.00 55.30 H new ATOM 0 HE1 TRP A 42 25.464 -19.330 -6.765 1.00 1.43 H new ATOM 0 HE3 TRP A 42 23.672 -14.960 -9.341 1.00 70.24 H new ATOM 0 HZ2 TRP A 42 27.425 -18.097 -8.360 1.00 3.35 H new ATOM 0 HZ3 TRP A 42 25.892 -14.637 -10.357 1.00 42.24 H new ATOM 0 HH2 TRP A 42 27.742 -16.186 -9.875 1.00 31.55 H new ATOM 738 N GLY A 43 18.962 -15.597 -6.073 1.00 71.34 N ATOM 739 CA GLY A 43 17.971 -14.540 -5.996 1.00 0.42 C ATOM 740 C GLY A 43 18.016 -13.614 -7.195 1.00 61.12 C ATOM 741 O GLY A 43 17.273 -13.798 -8.160 1.00 31.10 O ATOM 0 H GLY A 43 18.581 -16.532 -6.220 1.00 71.34 H new ATOM 0 HA2 GLY A 43 16.978 -14.982 -5.920 1.00 0.42 H new ATOM 0 HA3 GLY A 43 18.132 -13.960 -5.087 1.00 0.42 H new ATOM 745 N LYS A 44 18.889 -12.614 -7.136 1.00 62.25 N ATOM 746 CA LYS A 44 19.028 -11.654 -8.225 1.00 74.35 C ATOM 747 C LYS A 44 19.231 -12.369 -9.557 1.00 71.24 C ATOM 748 O LYS A 44 18.834 -11.867 -10.608 1.00 21.34 O ATOM 749 CB LYS A 44 20.206 -10.714 -7.955 1.00 21.15 C ATOM 750 CG LYS A 44 19.850 -9.536 -7.064 1.00 61.44 C ATOM 751 CD LYS A 44 21.093 -8.873 -6.495 1.00 0.02 C ATOM 752 CE LYS A 44 20.805 -8.200 -5.162 1.00 70.02 C ATOM 753 NZ LYS A 44 20.763 -9.181 -4.043 1.00 74.23 N ATOM 0 H LYS A 44 19.511 -12.447 -6.345 1.00 62.25 H new ATOM 0 HA LYS A 44 18.109 -11.070 -8.282 1.00 74.35 H new ATOM 0 HB2 LYS A 44 21.013 -11.280 -7.490 1.00 21.15 H new ATOM 0 HB3 LYS A 44 20.586 -10.339 -8.905 1.00 21.15 H new ATOM 0 HG2 LYS A 44 19.276 -8.806 -7.636 1.00 61.44 H new ATOM 0 HG3 LYS A 44 19.211 -9.875 -6.248 1.00 61.44 H new ATOM 0 HD2 LYS A 44 21.877 -9.619 -6.365 1.00 0.02 H new ATOM 0 HD3 LYS A 44 21.469 -8.134 -7.203 1.00 0.02 H new ATOM 0 HE2 LYS A 44 21.571 -7.451 -4.960 1.00 70.02 H new ATOM 0 HE3 LYS A 44 19.852 -7.674 -5.219 1.00 70.02 H new ATOM 0 HZ1 LYS A 44 20.564 -8.683 -3.152 1.00 74.23 H new ATOM 0 HZ2 LYS A 44 20.015 -9.881 -4.223 1.00 74.23 H new ATOM 0 HZ3 LYS A 44 21.680 -9.666 -3.972 1.00 74.23 H new ATOM 767 N TYR A 45 19.850 -13.544 -9.505 1.00 11.54 N ATOM 768 CA TYR A 45 20.105 -14.327 -10.709 1.00 44.12 C ATOM 769 C TYR A 45 18.822 -14.527 -11.510 1.00 71.52 C ATOM 770 O TYR A 45 18.844 -14.550 -12.741 1.00 32.54 O ATOM 771 CB TYR A 45 20.707 -15.684 -10.340 1.00 1.01 C ATOM 772 CG TYR A 45 20.898 -16.603 -11.526 1.00 71.52 C ATOM 773 CD1 TYR A 45 22.072 -16.577 -12.268 1.00 14.13 C ATOM 774 CD2 TYR A 45 19.904 -17.497 -11.904 1.00 21.43 C ATOM 775 CE1 TYR A 45 22.251 -17.414 -13.352 1.00 15.24 C ATOM 776 CE2 TYR A 45 20.074 -18.339 -12.986 1.00 55.21 C ATOM 777 CZ TYR A 45 21.250 -18.294 -13.707 1.00 0.23 C ATOM 778 OH TYR A 45 21.422 -19.130 -14.786 1.00 55.14 O ATOM 0 H TYR A 45 20.184 -13.975 -8.643 1.00 11.54 H new ATOM 0 HA TYR A 45 20.815 -13.778 -11.327 1.00 44.12 H new ATOM 0 HB2 TYR A 45 21.670 -15.525 -9.855 1.00 1.01 H new ATOM 0 HB3 TYR A 45 20.060 -16.173 -9.612 1.00 1.01 H new ATOM 0 HD1 TYR A 45 22.859 -15.890 -11.992 1.00 14.13 H new ATOM 0 HD2 TYR A 45 18.982 -17.534 -11.342 1.00 21.43 H new ATOM 0 HE1 TYR A 45 23.170 -17.380 -13.919 1.00 15.24 H new ATOM 0 HE2 TYR A 45 19.291 -19.028 -13.266 1.00 55.21 H new ATOM 0 HH TYR A 45 20.623 -19.686 -14.899 1.00 55.14 H new ATOM 788 N ARG A 46 17.706 -14.671 -10.803 1.00 41.24 N ATOM 789 CA ARG A 46 16.414 -14.870 -11.447 1.00 23.54 C ATOM 790 C ARG A 46 16.080 -13.700 -12.368 1.00 24.32 C ATOM 791 O ARG A 46 15.622 -13.894 -13.494 1.00 31.31 O ATOM 792 CB ARG A 46 15.315 -15.036 -10.396 1.00 41.15 C ATOM 793 CG ARG A 46 13.917 -15.123 -10.984 1.00 3.11 C ATOM 794 CD ARG A 46 13.256 -13.755 -11.055 1.00 42.14 C ATOM 795 NE ARG A 46 11.812 -13.834 -10.856 1.00 23.10 N ATOM 796 CZ ARG A 46 10.997 -12.791 -10.963 1.00 13.31 C ATOM 797 NH1 ARG A 46 11.482 -11.595 -11.267 1.00 0.13 N ATOM 798 NH2 ARG A 46 9.693 -12.943 -10.768 1.00 1.34 N ATOM 0 H ARG A 46 17.671 -14.654 -9.784 1.00 41.24 H new ATOM 0 HA ARG A 46 16.472 -15.778 -12.047 1.00 23.54 H new ATOM 0 HB2 ARG A 46 15.512 -15.937 -9.816 1.00 41.15 H new ATOM 0 HB3 ARG A 46 15.357 -14.195 -9.703 1.00 41.15 H new ATOM 0 HG2 ARG A 46 13.968 -15.556 -11.983 1.00 3.11 H new ATOM 0 HG3 ARG A 46 13.307 -15.792 -10.377 1.00 3.11 H new ATOM 0 HD2 ARG A 46 13.691 -13.103 -10.298 1.00 42.14 H new ATOM 0 HD3 ARG A 46 13.464 -13.302 -12.024 1.00 42.14 H new ATOM 0 HE ARG A 46 11.407 -14.740 -10.622 1.00 23.10 H new ATOM 0 HH11 ARG A 46 12.483 -11.474 -11.419 1.00 0.13 H new ATOM 0 HH12 ARG A 46 10.854 -10.796 -11.349 1.00 0.13 H new ATOM 0 HH21 ARG A 46 9.316 -13.862 -10.536 1.00 1.34 H new ATOM 0 HH22 ARG A 46 9.068 -12.141 -10.850 1.00 1.34 H new ATOM 812 N ARG A 47 16.311 -12.486 -11.880 1.00 2.53 N ATOM 813 CA ARG A 47 16.031 -11.284 -12.658 1.00 54.11 C ATOM 814 C ARG A 47 16.764 -11.321 -13.997 1.00 61.23 C ATOM 815 O ARG A 47 16.224 -10.906 -15.022 1.00 64.15 O ATOM 816 CB ARG A 47 16.442 -10.037 -11.874 1.00 73.13 C ATOM 817 CG ARG A 47 15.483 -8.869 -12.040 1.00 32.20 C ATOM 818 CD ARG A 47 14.539 -8.753 -10.854 1.00 45.20 C ATOM 819 NE ARG A 47 14.577 -7.422 -10.253 1.00 31.32 N ATOM 820 CZ ARG A 47 13.616 -6.941 -9.471 1.00 61.35 C ATOM 821 NH1 ARG A 47 12.549 -7.678 -9.197 1.00 41.31 N ATOM 822 NH2 ARG A 47 13.724 -5.721 -8.961 1.00 13.21 N ATOM 0 H ARG A 47 16.691 -12.308 -10.950 1.00 2.53 H new ATOM 0 HA ARG A 47 14.959 -11.247 -12.851 1.00 54.11 H new ATOM 0 HB2 ARG A 47 16.513 -10.290 -10.816 1.00 73.13 H new ATOM 0 HB3 ARG A 47 17.437 -9.728 -12.195 1.00 73.13 H new ATOM 0 HG2 ARG A 47 16.049 -7.944 -12.148 1.00 32.20 H new ATOM 0 HG3 ARG A 47 14.905 -8.998 -12.955 1.00 32.20 H new ATOM 0 HD2 ARG A 47 13.522 -8.976 -11.177 1.00 45.20 H new ATOM 0 HD3 ARG A 47 14.806 -9.497 -10.104 1.00 45.20 H new ATOM 0 HE ARG A 47 15.385 -6.830 -10.444 1.00 31.32 H new ATOM 0 HH11 ARG A 47 12.464 -8.617 -9.587 1.00 41.31 H new ATOM 0 HH12 ARG A 47 11.813 -7.306 -8.597 1.00 41.31 H new ATOM 0 HH21 ARG A 47 14.545 -5.152 -9.169 1.00 13.21 H new ATOM 0 HH22 ARG A 47 12.986 -5.352 -8.361 1.00 13.21 H new ATOM 836 N MET A 48 17.995 -11.820 -13.978 1.00 72.33 N ATOM 837 CA MET A 48 18.801 -11.912 -15.189 1.00 13.20 C ATOM 838 C MET A 48 19.006 -13.367 -15.598 1.00 30.34 C ATOM 839 O MET A 48 20.067 -13.737 -16.102 1.00 23.53 O ATOM 840 CB MET A 48 20.156 -11.234 -14.979 1.00 42.42 C ATOM 841 CG MET A 48 20.852 -10.851 -16.276 1.00 43.22 C ATOM 842 SD MET A 48 20.326 -9.241 -16.896 1.00 73.01 S ATOM 843 CE MET A 48 19.041 -9.725 -18.046 1.00 53.44 C ATOM 0 H MET A 48 18.456 -12.167 -13.137 1.00 72.33 H new ATOM 0 HA MET A 48 18.267 -11.400 -15.989 1.00 13.20 H new ATOM 0 HB2 MET A 48 20.015 -10.338 -14.374 1.00 42.42 H new ATOM 0 HB3 MET A 48 20.804 -11.903 -14.412 1.00 42.42 H new ATOM 0 HG2 MET A 48 21.930 -10.840 -16.116 1.00 43.22 H new ATOM 0 HG3 MET A 48 20.649 -11.611 -17.031 1.00 43.22 H new ATOM 0 HE1 MET A 48 19.034 -9.040 -18.894 1.00 53.44 H new ATOM 0 HE2 MET A 48 19.232 -10.738 -18.400 1.00 53.44 H new ATOM 0 HE3 MET A 48 18.073 -9.692 -17.545 1.00 53.44 H new ATOM 853 N LEU A 49 17.985 -14.188 -15.377 1.00 4.42 N ATOM 854 CA LEU A 49 18.052 -15.603 -15.722 1.00 31.21 C ATOM 855 C LEU A 49 17.903 -15.805 -17.226 1.00 34.12 C ATOM 856 O LEU A 49 18.238 -16.864 -17.759 1.00 10.11 O ATOM 857 CB LEU A 49 16.964 -16.382 -14.982 1.00 24.15 C ATOM 858 CG LEU A 49 15.564 -16.327 -15.595 1.00 43.32 C ATOM 859 CD1 LEU A 49 15.367 -17.469 -16.580 1.00 12.51 C ATOM 860 CD2 LEU A 49 14.502 -16.371 -14.506 1.00 40.02 C ATOM 0 H LEU A 49 17.101 -13.897 -14.960 1.00 4.42 H new ATOM 0 HA LEU A 49 19.029 -15.978 -15.418 1.00 31.21 H new ATOM 0 HB2 LEU A 49 17.271 -17.426 -14.920 1.00 24.15 H new ATOM 0 HB3 LEU A 49 16.907 -16.006 -13.961 1.00 24.15 H new ATOM 0 HG LEU A 49 15.462 -15.386 -16.136 1.00 43.32 H new ATOM 0 HD11 LEU A 49 14.365 -17.413 -17.006 1.00 12.51 H new ATOM 0 HD12 LEU A 49 16.105 -17.393 -17.378 1.00 12.51 H new ATOM 0 HD13 LEU A 49 15.489 -18.421 -16.063 1.00 12.51 H new ATOM 0 HD21 LEU A 49 13.512 -16.331 -14.961 1.00 40.02 H new ATOM 0 HD22 LEU A 49 14.603 -17.295 -13.937 1.00 40.02 H new ATOM 0 HD23 LEU A 49 14.629 -15.518 -13.839 1.00 40.02 H new