USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 90:sc= -0.219 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= 0.289 USER MOD Set 1.4: A 24 CYS SG : rot -52:sc= -0.0146 USER MOD Single : A 7 LYS NZ :NH3+ -133:sc= -0.875 (180deg=-3.72!) 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 0:sc= -0.822 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0806 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+ -156:sc= 0.103 (180deg=-0.0123) USER MOD Single : A 28 THR OG1 : rot -160:sc= -2.59 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 167:sc= 0 (180deg=-0.0206) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.915 1.987 1.245 1.00 54.45 N ATOM 143 CA LYS A 7 5.367 2.325 -0.064 1.00 2.40 C ATOM 144 C LYS A 7 6.085 3.532 -0.658 1.00 61.14 C ATOM 145 O LYS A 7 6.973 4.111 -0.032 1.00 2.01 O ATOM 146 CB LYS A 7 3.868 2.612 0.045 1.00 2.44 C ATOM 147 CG LYS A 7 3.511 3.550 1.185 1.00 54.43 C ATOM 148 CD LYS A 7 2.158 3.207 1.787 1.00 73.25 C ATOM 149 CE LYS A 7 1.040 3.360 0.767 1.00 53.33 C ATOM 150 NZ LYS A 7 -0.271 2.907 1.308 1.00 1.32 N ATOM 0 HA LYS A 7 5.519 1.472 -0.725 1.00 2.40 H new ATOM 0 HB2 LYS A 7 3.520 3.044 -0.893 1.00 2.44 H new ATOM 0 HB3 LYS A 7 3.335 1.671 0.179 1.00 2.44 H new ATOM 0 HG2 LYS A 7 4.278 3.494 1.957 1.00 54.43 H new ATOM 0 HG3 LYS A 7 3.499 4.578 0.822 1.00 54.43 H new ATOM 0 HD2 LYS A 7 2.174 2.183 2.161 1.00 73.25 H new ATOM 0 HD3 LYS A 7 1.964 3.855 2.642 1.00 73.25 H new ATOM 0 HE2 LYS A 7 0.966 4.404 0.463 1.00 53.33 H new ATOM 0 HE3 LYS A 7 1.282 2.785 -0.126 1.00 53.33 H new ATOM 0 HZ1 LYS A 7 -0.740 2.293 0.612 1.00 1.32 H new ATOM 0 HZ2 LYS A 7 -0.118 2.377 2.190 1.00 1.32 H new ATOM 0 HZ3 LYS A 7 -0.872 3.734 1.500 1.00 1.32 H new ATOM 164 N LYS A 8 5.693 3.910 -1.871 1.00 3.34 N ATOM 165 CA LYS A 8 6.297 5.051 -2.550 1.00 11.23 C ATOM 166 C LYS A 8 5.254 5.816 -3.359 1.00 3.53 C ATOM 167 O LYS A 8 4.297 5.231 -3.866 1.00 54.43 O ATOM 168 CB LYS A 8 7.429 4.585 -3.467 1.00 35.30 C ATOM 169 CG LYS A 8 8.220 5.724 -4.086 1.00 55.44 C ATOM 170 CD LYS A 8 9.178 5.223 -5.152 1.00 63.33 C ATOM 171 CE LYS A 8 8.444 4.844 -6.429 1.00 33.13 C ATOM 172 NZ LYS A 8 9.325 4.110 -7.379 1.00 11.53 N ATOM 0 H LYS A 8 4.960 3.443 -2.404 1.00 3.34 H new ATOM 0 HA LYS A 8 6.705 5.719 -1.792 1.00 11.23 H new ATOM 0 HB2 LYS A 8 8.108 3.950 -2.898 1.00 35.30 H new ATOM 0 HB3 LYS A 8 7.010 3.970 -4.264 1.00 35.30 H new ATOM 0 HG2 LYS A 8 7.534 6.449 -4.524 1.00 55.44 H new ATOM 0 HG3 LYS A 8 8.779 6.244 -3.308 1.00 55.44 H new ATOM 0 HD2 LYS A 8 9.916 5.995 -5.371 1.00 63.33 H new ATOM 0 HD3 LYS A 8 9.724 4.358 -4.775 1.00 63.33 H new ATOM 0 HE2 LYS A 8 7.581 4.225 -6.182 1.00 33.13 H new ATOM 0 HE3 LYS A 8 8.063 5.745 -6.910 1.00 33.13 H new ATOM 0 HZ1 LYS A 8 8.787 3.870 -8.236 1.00 11.53 H new ATOM 0 HZ2 LYS A 8 10.135 4.710 -7.635 1.00 11.53 H new ATOM 0 HZ3 LYS A 8 9.669 3.237 -6.930 1.00 11.53 H new ATOM 186 N CYS A 9 5.449 7.125 -3.477 1.00 52.34 N ATOM 187 CA CYS A 9 4.525 7.970 -4.226 1.00 15.20 C ATOM 188 C CYS A 9 4.661 7.728 -5.726 1.00 20.31 C ATOM 189 O CYS A 9 5.710 7.967 -6.325 1.00 53.32 O ATOM 190 CB CYS A 9 4.779 9.444 -3.909 1.00 71.10 C ATOM 191 SG CYS A 9 3.599 10.578 -4.678 1.00 71.13 S ATOM 0 H CYS A 9 6.237 7.624 -3.064 1.00 52.34 H new ATOM 0 HA CYS A 9 3.510 7.711 -3.926 1.00 15.20 H new ATOM 0 HB2 CYS A 9 4.748 9.583 -2.828 1.00 71.10 H new ATOM 0 HB3 CYS A 9 5.785 9.707 -4.236 1.00 71.10 H new ATOM 0 HG CYS A 9 2.590 10.762 -3.879 1.00 71.13 H new ATOM 196 N PRO A 10 3.577 7.241 -6.348 1.00 41.41 N ATOM 197 CA PRO A 10 3.551 6.955 -7.786 1.00 41.22 C ATOM 198 C PRO A 10 3.587 8.224 -8.629 1.00 61.24 C ATOM 199 O PRO A 10 3.679 8.165 -9.857 1.00 11.53 O ATOM 200 CB PRO A 10 2.221 6.222 -7.978 1.00 4.02 C ATOM 201 CG PRO A 10 1.364 6.693 -6.854 1.00 13.21 C ATOM 202 CD PRO A 10 2.293 6.934 -5.696 1.00 21.33 C ATOM 0 HA PRO A 10 4.420 6.379 -8.103 1.00 41.22 H new ATOM 0 HB2 PRO A 10 1.774 6.459 -8.943 1.00 4.02 H new ATOM 0 HB3 PRO A 10 2.356 5.141 -7.947 1.00 4.02 H new ATOM 0 HG2 PRO A 10 0.833 7.606 -7.124 1.00 13.21 H new ATOM 0 HG3 PRO A 10 0.609 5.948 -6.600 1.00 13.21 H new ATOM 0 HD2 PRO A 10 1.952 7.760 -5.072 1.00 21.33 H new ATOM 0 HD3 PRO A 10 2.368 6.058 -5.052 1.00 21.33 H new ATOM 210 N LYS A 11 3.513 9.374 -7.966 1.00 33.35 N ATOM 211 CA LYS A 11 3.539 10.658 -8.655 1.00 51.32 C ATOM 212 C LYS A 11 4.950 11.236 -8.677 1.00 30.45 C ATOM 213 O LYS A 11 5.397 11.769 -9.693 1.00 74.24 O ATOM 214 CB LYS A 11 2.584 11.644 -7.976 1.00 22.14 C ATOM 215 CG LYS A 11 1.389 12.021 -8.832 1.00 74.51 C ATOM 216 CD LYS A 11 0.552 10.803 -9.189 1.00 30.34 C ATOM 217 CE LYS A 11 -0.935 11.093 -9.067 1.00 41.03 C ATOM 218 NZ LYS A 11 -1.531 11.495 -10.372 1.00 43.52 N ATOM 0 H LYS A 11 3.434 9.442 -6.951 1.00 33.35 H new ATOM 0 HA LYS A 11 3.215 10.496 -9.683 1.00 51.32 H new ATOM 0 HB2 LYS A 11 2.228 11.208 -7.043 1.00 22.14 H new ATOM 0 HB3 LYS A 11 3.134 12.549 -7.716 1.00 22.14 H new ATOM 0 HG2 LYS A 11 0.772 12.744 -8.299 1.00 74.51 H new ATOM 0 HG3 LYS A 11 1.733 12.507 -9.745 1.00 74.51 H new ATOM 0 HD2 LYS A 11 0.780 10.490 -10.208 1.00 30.34 H new ATOM 0 HD3 LYS A 11 0.817 9.973 -8.533 1.00 30.34 H new ATOM 0 HE2 LYS A 11 -1.448 10.208 -8.691 1.00 41.03 H new ATOM 0 HE3 LYS A 11 -1.091 11.887 -8.336 1.00 41.03 H new ATOM 0 HZ1 LYS A 11 -2.546 11.684 -10.247 1.00 43.52 H new ATOM 0 HZ2 LYS A 11 -1.059 12.354 -10.719 1.00 43.52 H new ATOM 0 HZ3 LYS A 11 -1.405 10.728 -11.062 1.00 43.52 H new ATOM 232 N CYS A 12 5.648 11.124 -7.553 1.00 44.02 N ATOM 233 CA CYS A 12 7.010 11.635 -7.444 1.00 31.42 C ATOM 234 C CYS A 12 8.012 10.491 -7.320 1.00 70.20 C ATOM 235 O CYS A 12 8.938 10.373 -8.121 1.00 73.34 O ATOM 236 CB CYS A 12 7.133 12.568 -6.239 1.00 12.23 C ATOM 237 SG CYS A 12 5.748 13.714 -6.049 1.00 40.25 S ATOM 0 H CYS A 12 5.294 10.684 -6.704 1.00 44.02 H new ATOM 0 HA CYS A 12 7.235 12.195 -8.352 1.00 31.42 H new ATOM 0 HB2 CYS A 12 7.219 11.966 -5.334 1.00 12.23 H new ATOM 0 HB3 CYS A 12 8.055 13.142 -6.330 1.00 12.23 H new ATOM 0 HG CYS A 12 5.942 14.459 -5.002 1.00 40.25 H new ATOM 242 N GLY A 13 7.820 9.650 -6.309 1.00 10.45 N ATOM 243 CA GLY A 13 8.714 8.527 -6.097 1.00 24.11 C ATOM 244 C GLY A 13 9.380 8.564 -4.736 1.00 45.11 C ATOM 245 O GLY A 13 10.493 8.064 -4.566 1.00 71.12 O ATOM 0 H GLY A 13 7.061 9.726 -5.632 1.00 10.45 H new ATOM 0 HA2 GLY A 13 8.155 7.597 -6.199 1.00 24.11 H new ATOM 0 HA3 GLY A 13 9.480 8.525 -6.873 1.00 24.11 H new ATOM 249 N LEU A 14 8.699 9.160 -3.763 1.00 20.24 N ATOM 250 CA LEU A 14 9.232 9.262 -2.408 1.00 33.43 C ATOM 251 C LEU A 14 8.738 8.109 -1.541 1.00 0.30 C ATOM 252 O LEU A 14 7.544 7.813 -1.505 1.00 34.54 O ATOM 253 CB LEU A 14 8.828 10.597 -1.780 1.00 21.44 C ATOM 254 CG LEU A 14 8.765 10.629 -0.254 1.00 4.54 C ATOM 255 CD1 LEU A 14 10.136 10.347 0.343 1.00 3.35 C ATOM 256 CD2 LEU A 14 8.237 11.971 0.231 1.00 53.42 C ATOM 0 H LEU A 14 7.778 9.580 -3.887 1.00 20.24 H new ATOM 0 HA LEU A 14 10.319 9.209 -2.466 1.00 33.43 H new ATOM 0 HB2 LEU A 14 9.534 11.359 -2.110 1.00 21.44 H new ATOM 0 HB3 LEU A 14 7.850 10.878 -2.170 1.00 21.44 H new ATOM 0 HG LEU A 14 8.079 9.850 0.078 1.00 4.54 H new ATOM 0 HD11 LEU A 14 10.072 10.374 1.431 1.00 3.35 H new ATOM 0 HD12 LEU A 14 10.476 9.362 0.024 1.00 3.35 H new ATOM 0 HD13 LEU A 14 10.844 11.103 0.003 1.00 3.35 H new ATOM 0 HD21 LEU A 14 8.199 11.975 1.320 1.00 53.42 H new ATOM 0 HD22 LEU A 14 8.897 12.767 -0.112 1.00 53.42 H new ATOM 0 HD23 LEU A 14 7.235 12.133 -0.167 1.00 53.42 H new ATOM 268 N TYR A 15 9.665 7.464 -0.840 1.00 51.03 N ATOM 269 CA TYR A 15 9.324 6.343 0.029 1.00 72.33 C ATOM 270 C TYR A 15 8.802 6.836 1.375 1.00 53.23 C ATOM 271 O TYR A 15 9.238 7.870 1.884 1.00 72.34 O ATOM 272 CB TYR A 15 10.543 5.445 0.240 1.00 31.23 C ATOM 273 CG TYR A 15 10.468 4.135 -0.512 1.00 11.04 C ATOM 274 CD1 TYR A 15 10.530 4.102 -1.899 1.00 72.23 C ATOM 275 CD2 TYR A 15 10.336 2.930 0.168 1.00 74.34 C ATOM 276 CE1 TYR A 15 10.461 2.908 -2.589 1.00 11.22 C ATOM 277 CE2 TYR A 15 10.267 1.730 -0.515 1.00 41.02 C ATOM 278 CZ TYR A 15 10.330 1.725 -1.893 1.00 11.14 C ATOM 279 OH TYR A 15 10.262 0.533 -2.577 1.00 14.14 O ATOM 0 H TYR A 15 10.658 7.698 -0.857 1.00 51.03 H new ATOM 0 HA TYR A 15 8.536 5.767 -0.456 1.00 72.33 H new ATOM 0 HB2 TYR A 15 11.438 5.983 -0.072 1.00 31.23 H new ATOM 0 HB3 TYR A 15 10.651 5.237 1.305 1.00 31.23 H new ATOM 0 HD1 TYR A 15 10.634 5.026 -2.448 1.00 72.23 H new ATOM 0 HD2 TYR A 15 10.287 2.931 1.247 1.00 74.34 H new ATOM 0 HE1 TYR A 15 10.509 2.901 -3.668 1.00 11.22 H new ATOM 0 HE2 TYR A 15 10.164 0.802 0.027 1.00 41.02 H new ATOM 0 HH TYR A 15 10.321 0.705 -3.540 1.00 14.14 H new ATOM 289 N THR A 16 7.864 6.089 1.949 1.00 74.53 N ATOM 290 CA THR A 16 7.281 6.448 3.235 1.00 21.43 C ATOM 291 C THR A 16 6.317 5.372 3.722 1.00 70.31 C ATOM 292 O THR A 16 6.060 4.392 3.022 1.00 75.23 O ATOM 293 CB THR A 16 6.535 7.793 3.158 1.00 45.00 C ATOM 294 OG1 THR A 16 6.124 8.201 4.468 1.00 75.34 O ATOM 295 CG2 THR A 16 5.321 7.687 2.248 1.00 54.21 C ATOM 0 H THR A 16 7.492 5.231 1.543 1.00 74.53 H new ATOM 0 HA THR A 16 8.106 6.539 3.941 1.00 21.43 H new ATOM 0 HB THR A 16 7.215 8.538 2.744 1.00 45.00 H new ATOM 0 HG1 THR A 16 5.652 9.058 4.411 1.00 75.34 H new ATOM 0 HG21 THR A 16 4.810 8.649 2.209 1.00 54.21 H new ATOM 0 HG22 THR A 16 5.642 7.406 1.245 1.00 54.21 H new ATOM 0 HG23 THR A 16 4.640 6.930 2.637 1.00 54.21 H new ATOM 303 N LEU A 17 5.785 5.561 4.924 1.00 22.52 N ATOM 304 CA LEU A 17 4.847 4.606 5.504 1.00 43.14 C ATOM 305 C LEU A 17 3.567 5.304 5.951 1.00 54.13 C ATOM 306 O LEU A 17 2.673 4.680 6.522 1.00 35.11 O ATOM 307 CB LEU A 17 5.490 3.887 6.691 1.00 11.41 C ATOM 308 CG LEU A 17 6.818 3.184 6.411 1.00 23.20 C ATOM 309 CD1 LEU A 17 7.787 3.394 7.564 1.00 32.34 C ATOM 310 CD2 LEU A 17 6.594 1.700 6.163 1.00 13.25 C ATOM 0 H LEU A 17 5.987 6.367 5.516 1.00 22.52 H new ATOM 0 HA LEU A 17 4.592 3.874 4.738 1.00 43.14 H new ATOM 0 HB2 LEU A 17 5.648 4.614 7.488 1.00 11.41 H new ATOM 0 HB3 LEU A 17 4.783 3.148 7.069 1.00 11.41 H new ATOM 0 HG LEU A 17 7.255 3.620 5.513 1.00 23.20 H new ATOM 0 HD11 LEU A 17 8.727 2.886 7.347 1.00 32.34 H new ATOM 0 HD12 LEU A 17 7.972 4.460 7.694 1.00 32.34 H new ATOM 0 HD13 LEU A 17 7.358 2.986 8.479 1.00 32.34 H new ATOM 0 HD21 LEU A 17 7.550 1.216 5.965 1.00 13.25 H new ATOM 0 HD22 LEU A 17 6.134 1.249 7.043 1.00 13.25 H new ATOM 0 HD23 LEU A 17 5.937 1.570 5.303 1.00 13.25 H new ATOM 322 N LYS A 18 3.483 6.603 5.684 1.00 73.14 N ATOM 323 CA LYS A 18 2.310 7.387 6.055 1.00 61.15 C ATOM 324 C LYS A 18 1.202 7.232 5.017 1.00 31.05 C ATOM 325 O LYS A 18 0.131 7.823 5.148 1.00 53.23 O ATOM 326 CB LYS A 18 2.684 8.864 6.200 1.00 75.41 C ATOM 327 CG LYS A 18 3.626 9.141 7.359 1.00 64.44 C ATOM 328 CD LYS A 18 3.244 10.414 8.094 1.00 3.53 C ATOM 329 CE LYS A 18 3.959 11.627 7.520 1.00 61.33 C ATOM 330 NZ LYS A 18 3.706 12.854 8.325 1.00 53.15 N ATOM 0 H LYS A 18 4.214 7.136 5.212 1.00 73.14 H new ATOM 0 HA LYS A 18 1.943 7.016 7.012 1.00 61.15 H new ATOM 0 HB2 LYS A 18 3.149 9.205 5.275 1.00 75.41 H new ATOM 0 HB3 LYS A 18 1.774 9.449 6.334 1.00 75.41 H new ATOM 0 HG2 LYS A 18 3.609 8.300 8.052 1.00 64.44 H new ATOM 0 HG3 LYS A 18 4.647 9.227 6.987 1.00 64.44 H new ATOM 0 HD2 LYS A 18 2.166 10.562 8.030 1.00 3.53 H new ATOM 0 HD3 LYS A 18 3.490 10.312 9.151 1.00 3.53 H new ATOM 0 HE2 LYS A 18 5.031 11.432 7.482 1.00 61.33 H new ATOM 0 HE3 LYS A 18 3.629 11.791 6.494 1.00 61.33 H new ATOM 0 HZ1 LYS A 18 4.211 13.658 7.900 1.00 53.15 H new ATOM 0 HZ2 LYS A 18 2.686 13.055 8.340 1.00 53.15 H new ATOM 0 HZ3 LYS A 18 4.044 12.707 9.297 1.00 53.15 H new ATOM 344 N GLU A 19 1.468 6.431 3.989 1.00 41.13 N ATOM 345 CA GLU A 19 0.492 6.200 2.932 1.00 73.31 C ATOM 346 C GLU A 19 0.160 7.498 2.202 1.00 13.34 C ATOM 347 O GLU A 19 -0.793 7.560 1.425 1.00 34.01 O ATOM 348 CB GLU A 19 -0.785 5.586 3.510 1.00 3.13 C ATOM 349 CG GLU A 19 -0.543 4.314 4.305 1.00 40.21 C ATOM 350 CD GLU A 19 -1.557 3.230 3.994 1.00 43.35 C ATOM 351 OE1 GLU A 19 -2.709 3.575 3.658 1.00 50.00 O ATOM 352 OE2 GLU A 19 -1.198 2.037 4.086 1.00 62.23 O ATOM 0 H GLU A 19 2.350 5.933 3.867 1.00 41.13 H new ATOM 0 HA GLU A 19 0.930 5.504 2.217 1.00 73.31 H new ATOM 0 HB2 GLU A 19 -1.272 6.319 4.153 1.00 3.13 H new ATOM 0 HB3 GLU A 19 -1.475 5.369 2.695 1.00 3.13 H new ATOM 0 HG2 GLU A 19 0.459 3.941 4.091 1.00 40.21 H new ATOM 0 HG3 GLU A 19 -0.577 4.544 5.370 1.00 40.21 H new ATOM 359 N ILE A 20 0.953 8.532 2.459 1.00 44.02 N ATOM 360 CA ILE A 20 0.744 9.830 1.828 1.00 71.42 C ATOM 361 C ILE A 20 2.073 10.520 1.536 1.00 3.31 C ATOM 362 O ILE A 20 3.025 10.407 2.309 1.00 32.54 O ATOM 363 CB ILE A 20 -0.119 10.753 2.708 1.00 33.34 C ATOM 364 CG1 ILE A 20 -1.476 10.104 2.988 1.00 72.44 C ATOM 365 CG2 ILE A 20 -0.300 12.106 2.037 1.00 31.10 C ATOM 366 CD1 ILE A 20 -2.359 9.998 1.763 1.00 41.22 C ATOM 0 H ILE A 20 1.746 8.497 3.099 1.00 44.02 H new ATOM 0 HA ILE A 20 0.220 9.644 0.890 1.00 71.42 H new ATOM 0 HB ILE A 20 0.391 10.907 3.659 1.00 33.34 H new ATOM 0 HG12 ILE A 20 -1.315 9.107 3.398 1.00 72.44 H new ATOM 0 HG13 ILE A 20 -1.996 10.682 3.752 1.00 72.44 H new ATOM 0 HG21 ILE A 20 -0.912 12.748 2.671 1.00 31.10 H new ATOM 0 HG22 ILE A 20 0.675 12.570 1.885 1.00 31.10 H new ATOM 0 HG23 ILE A 20 -0.792 11.972 1.074 1.00 31.10 H new ATOM 0 HD11 ILE A 20 -3.304 9.529 2.035 1.00 41.22 H new ATOM 0 HD12 ILE A 20 -2.550 10.995 1.365 1.00 41.22 H new ATOM 0 HD13 ILE A 20 -1.859 9.394 1.005 1.00 41.22 H new ATOM 378 N CYS A 21 2.129 11.236 0.419 1.00 32.45 N ATOM 379 CA CYS A 21 3.341 11.946 0.026 1.00 30.22 C ATOM 380 C CYS A 21 3.365 13.350 0.621 1.00 4.54 C ATOM 381 O CYS A 21 2.579 14.222 0.251 1.00 61.31 O ATOM 382 CB CYS A 21 3.440 12.023 -1.498 1.00 72.32 C ATOM 383 SG CYS A 21 4.900 12.905 -2.099 1.00 3.22 S ATOM 0 H CYS A 21 1.350 11.340 -0.231 1.00 32.45 H new ATOM 0 HA CYS A 21 4.198 11.393 0.411 1.00 30.22 H new ATOM 0 HB2 CYS A 21 3.448 11.011 -1.903 1.00 72.32 H new ATOM 0 HB3 CYS A 21 2.547 12.514 -1.885 1.00 72.32 H new ATOM 0 HG CYS A 21 5.170 12.521 -3.311 1.00 3.22 H new ATOM 388 N PRO A 22 4.288 13.575 1.568 1.00 2.24 N ATOM 389 CA PRO A 22 4.436 14.872 2.237 1.00 62.33 C ATOM 390 C PRO A 22 4.990 15.944 1.304 1.00 3.43 C ATOM 391 O PRO A 22 5.063 17.118 1.666 1.00 51.42 O ATOM 392 CB PRO A 22 5.430 14.579 3.365 1.00 74.40 C ATOM 393 CG PRO A 22 6.210 13.403 2.885 1.00 12.14 C ATOM 394 CD PRO A 22 5.257 12.582 2.061 1.00 31.44 C ATOM 0 HA PRO A 22 3.480 15.263 2.585 1.00 62.33 H new ATOM 0 HB2 PRO A 22 6.079 15.434 3.553 1.00 74.40 H new ATOM 0 HB3 PRO A 22 4.915 14.358 4.300 1.00 74.40 H new ATOM 0 HG2 PRO A 22 7.067 13.720 2.290 1.00 12.14 H new ATOM 0 HG3 PRO A 22 6.599 12.825 3.723 1.00 12.14 H new ATOM 0 HD2 PRO A 22 5.767 12.077 1.241 1.00 31.44 H new ATOM 0 HD3 PRO A 22 4.772 11.810 2.658 1.00 31.44 H new ATOM 402 N LYS A 23 5.379 15.533 0.103 1.00 71.51 N ATOM 403 CA LYS A 23 5.925 16.458 -0.883 1.00 52.32 C ATOM 404 C LYS A 23 4.807 17.175 -1.634 1.00 35.32 C ATOM 405 O LYS A 23 4.700 18.401 -1.585 1.00 11.15 O ATOM 406 CB LYS A 23 6.821 15.710 -1.873 1.00 40.42 C ATOM 407 CG LYS A 23 8.195 16.336 -2.042 1.00 43.10 C ATOM 408 CD LYS A 23 9.216 15.319 -2.522 1.00 32.02 C ATOM 409 CE LYS A 23 9.510 15.480 -4.005 1.00 11.30 C ATOM 410 NZ LYS A 23 10.728 16.304 -4.242 1.00 70.11 N ATOM 0 H LYS A 23 5.326 14.564 -0.212 1.00 71.51 H new ATOM 0 HA LYS A 23 6.520 17.203 -0.355 1.00 52.32 H new ATOM 0 HB2 LYS A 23 6.939 14.680 -1.537 1.00 40.42 H new ATOM 0 HB3 LYS A 23 6.325 15.674 -2.843 1.00 40.42 H new ATOM 0 HG2 LYS A 23 8.136 17.158 -2.755 1.00 43.10 H new ATOM 0 HG3 LYS A 23 8.522 16.761 -1.093 1.00 43.10 H new ATOM 0 HD2 LYS A 23 10.139 15.432 -1.953 1.00 32.02 H new ATOM 0 HD3 LYS A 23 8.845 14.312 -2.331 1.00 32.02 H new ATOM 0 HE2 LYS A 23 9.642 14.497 -4.458 1.00 11.30 H new ATOM 0 HE3 LYS A 23 8.655 15.945 -4.496 1.00 11.30 H new ATOM 0 HZ1 LYS A 23 10.895 16.391 -5.265 1.00 70.11 H new ATOM 0 HZ2 LYS A 23 10.592 17.250 -3.832 1.00 70.11 H new ATOM 0 HZ3 LYS A 23 11.548 15.847 -3.795 1.00 70.11 H new ATOM 424 N CYS A 24 3.977 16.403 -2.326 1.00 42.33 N ATOM 425 CA CYS A 24 2.866 16.965 -3.087 1.00 12.14 C ATOM 426 C CYS A 24 1.550 16.790 -2.337 1.00 34.20 C ATOM 427 O CYS A 24 0.677 17.656 -2.383 1.00 62.00 O ATOM 428 CB CYS A 24 2.775 16.302 -4.462 1.00 32.22 C ATOM 429 SG CYS A 24 2.460 14.522 -4.404 1.00 51.15 S ATOM 0 H CYS A 24 4.052 15.387 -2.376 1.00 42.33 H new ATOM 0 HA CYS A 24 3.050 18.031 -3.217 1.00 12.14 H new ATOM 0 HB2 CYS A 24 1.981 16.782 -5.033 1.00 32.22 H new ATOM 0 HB3 CYS A 24 3.706 16.478 -5.001 1.00 32.22 H new ATOM 0 HG CYS A 24 3.325 13.954 -3.618 1.00 51.15 H new ATOM 434 N GLY A 25 1.413 15.662 -1.647 1.00 34.24 N ATOM 435 CA GLY A 25 0.199 15.392 -0.898 1.00 73.31 C ATOM 436 C GLY A 25 -0.657 14.321 -1.546 1.00 63.43 C ATOM 437 O GLY A 25 -1.876 14.310 -1.382 1.00 24.21 O ATOM 0 H GLY A 25 2.121 14.930 -1.593 1.00 34.24 H new ATOM 0 HA2 GLY A 25 0.461 15.080 0.113 1.00 73.31 H new ATOM 0 HA3 GLY A 25 -0.381 16.311 -0.808 1.00 73.31 H new ATOM 441 N GLU A 26 -0.016 13.421 -2.285 1.00 44.22 N ATOM 442 CA GLU A 26 -0.728 12.343 -2.962 1.00 0.11 C ATOM 443 C GLU A 26 -0.458 11.003 -2.284 1.00 51.54 C ATOM 444 O GLU A 26 0.680 10.687 -1.939 1.00 23.55 O ATOM 445 CB GLU A 26 -0.314 12.275 -4.433 1.00 73.12 C ATOM 446 CG GLU A 26 -0.821 11.035 -5.151 1.00 11.45 C ATOM 447 CD GLU A 26 -2.334 10.930 -5.136 1.00 34.45 C ATOM 448 OE1 GLU A 26 -2.993 11.914 -4.742 1.00 42.01 O ATOM 449 OE2 GLU A 26 -2.858 9.862 -5.519 1.00 13.32 O ATOM 0 H GLU A 26 0.994 13.417 -2.430 1.00 44.22 H new ATOM 0 HA GLU A 26 -1.796 12.553 -2.901 1.00 0.11 H new ATOM 0 HB2 GLU A 26 -0.686 13.161 -4.948 1.00 73.12 H new ATOM 0 HB3 GLU A 26 0.774 12.303 -4.497 1.00 73.12 H new ATOM 0 HG2 GLU A 26 -0.472 11.049 -6.183 1.00 11.45 H new ATOM 0 HG3 GLU A 26 -0.394 10.148 -4.682 1.00 11.45 H new ATOM 456 N LYS A 27 -1.515 10.220 -2.094 1.00 21.50 N ATOM 457 CA LYS A 27 -1.394 8.914 -1.458 1.00 14.42 C ATOM 458 C LYS A 27 -0.290 8.089 -2.112 1.00 14.43 C ATOM 459 O LYS A 27 -0.133 8.101 -3.334 1.00 3.22 O ATOM 460 CB LYS A 27 -2.724 8.161 -1.538 1.00 13.24 C ATOM 461 CG LYS A 27 -3.363 8.198 -2.916 1.00 64.41 C ATOM 462 CD LYS A 27 -4.612 9.063 -2.928 1.00 51.10 C ATOM 463 CE LYS A 27 -5.399 8.887 -4.218 1.00 41.35 C ATOM 464 NZ LYS A 27 -5.767 10.196 -4.825 1.00 43.04 N ATOM 0 H LYS A 27 -2.465 10.468 -2.372 1.00 21.50 H new ATOM 0 HA LYS A 27 -1.133 9.070 -0.411 1.00 14.42 H new ATOM 0 HB2 LYS A 27 -2.562 7.122 -1.250 1.00 13.24 H new ATOM 0 HB3 LYS A 27 -3.418 8.588 -0.814 1.00 13.24 H new ATOM 0 HG2 LYS A 27 -2.646 8.583 -3.641 1.00 64.41 H new ATOM 0 HG3 LYS A 27 -3.618 7.185 -3.227 1.00 64.41 H new ATOM 0 HD2 LYS A 27 -5.243 8.805 -2.077 1.00 51.10 H new ATOM 0 HD3 LYS A 27 -4.332 10.110 -2.811 1.00 51.10 H new ATOM 0 HE2 LYS A 27 -4.807 8.310 -4.929 1.00 41.35 H new ATOM 0 HE3 LYS A 27 -6.303 8.313 -4.016 1.00 41.35 H new ATOM 0 HZ1 LYS A 27 -6.604 10.075 -5.431 1.00 43.04 H new ATOM 0 HZ2 LYS A 27 -5.981 10.880 -4.072 1.00 43.04 H new ATOM 0 HZ3 LYS A 27 -4.973 10.549 -5.397 1.00 43.04 H new ATOM 478 N THR A 28 0.471 7.371 -1.292 1.00 13.31 N ATOM 479 CA THR A 28 1.560 6.540 -1.791 1.00 52.44 C ATOM 480 C THR A 28 1.072 5.134 -2.120 1.00 54.10 C ATOM 481 O THR A 28 0.042 4.689 -1.613 1.00 52.33 O ATOM 482 CB THR A 28 2.709 6.448 -0.769 1.00 13.04 C ATOM 483 OG1 THR A 28 2.182 6.449 0.562 1.00 35.44 O ATOM 484 CG2 THR A 28 3.678 7.608 -0.938 1.00 53.50 C ATOM 0 H THR A 28 0.353 7.348 -0.279 1.00 13.31 H new ATOM 0 HA THR A 28 1.930 7.014 -2.700 1.00 52.44 H new ATOM 0 HB THR A 28 3.248 5.517 -0.945 1.00 13.04 H new ATOM 0 HG1 THR A 28 2.886 6.708 1.192 1.00 35.44 H new ATOM 0 HG21 THR A 28 4.481 7.521 -0.206 1.00 53.50 H new ATOM 0 HG22 THR A 28 4.100 7.586 -1.943 1.00 53.50 H new ATOM 0 HG23 THR A 28 3.149 8.549 -0.787 1.00 53.50 H new ATOM 492 N VAL A 29 1.818 4.438 -2.972 1.00 44.41 N ATOM 493 CA VAL A 29 1.462 3.080 -3.366 1.00 60.22 C ATOM 494 C VAL A 29 2.682 2.166 -3.354 1.00 65.10 C ATOM 495 O VAL A 29 3.814 2.624 -3.521 1.00 33.43 O ATOM 496 CB VAL A 29 0.828 3.053 -4.770 1.00 30.04 C ATOM 497 CG1 VAL A 29 -0.350 4.012 -4.843 1.00 63.34 C ATOM 498 CG2 VAL A 29 1.866 3.388 -5.830 1.00 21.32 C ATOM 0 H VAL A 29 2.672 4.792 -3.402 1.00 44.41 H new ATOM 0 HA VAL A 29 0.735 2.719 -2.639 1.00 60.22 H new ATOM 0 HB VAL A 29 0.458 2.046 -4.963 1.00 30.04 H new ATOM 0 HG11 VAL A 29 -0.785 3.979 -5.842 1.00 63.34 H new ATOM 0 HG12 VAL A 29 -1.102 3.721 -4.110 1.00 63.34 H new ATOM 0 HG13 VAL A 29 -0.008 5.025 -4.629 1.00 63.34 H new ATOM 0 HG21 VAL A 29 1.401 3.364 -6.815 1.00 21.32 H new ATOM 0 HG22 VAL A 29 2.269 4.383 -5.643 1.00 21.32 H new ATOM 0 HG23 VAL A 29 2.673 2.657 -5.792 1.00 21.32 H new ATOM 508 N ILE A 30 2.445 0.875 -3.156 1.00 12.21 N ATOM 509 CA ILE A 30 3.525 -0.104 -3.123 1.00 50.12 C ATOM 510 C ILE A 30 4.246 -0.172 -4.465 1.00 61.03 C ATOM 511 O ILE A 30 3.691 -0.608 -5.474 1.00 20.21 O ATOM 512 CB ILE A 30 3.003 -1.507 -2.761 1.00 11.40 C ATOM 513 CG1 ILE A 30 2.102 -1.437 -1.527 1.00 11.34 C ATOM 514 CG2 ILE A 30 4.165 -2.459 -2.523 1.00 13.33 C ATOM 515 CD1 ILE A 30 2.778 -0.824 -0.320 1.00 53.13 C ATOM 0 H ILE A 30 1.515 0.481 -3.016 1.00 12.21 H new ATOM 0 HA ILE A 30 4.224 0.223 -2.354 1.00 50.12 H new ATOM 0 HB ILE A 30 2.414 -1.886 -3.596 1.00 11.40 H new ATOM 0 HG12 ILE A 30 1.212 -0.856 -1.769 1.00 11.34 H new ATOM 0 HG13 ILE A 30 1.767 -2.443 -1.274 1.00 11.34 H new ATOM 0 HG21 ILE A 30 3.780 -3.446 -2.268 1.00 13.33 H new ATOM 0 HG22 ILE A 30 4.770 -2.528 -3.427 1.00 13.33 H new ATOM 0 HG23 ILE A 30 4.779 -2.086 -1.703 1.00 13.33 H new ATOM 0 HD11 ILE A 30 2.081 -0.806 0.518 1.00 53.13 H new ATOM 0 HD12 ILE A 30 3.652 -1.417 -0.052 1.00 53.13 H new ATOM 0 HD13 ILE A 30 3.089 0.194 -0.555 1.00 53.13 H new ATOM 527 N PRO A 31 5.513 0.267 -4.479 1.00 35.24 N ATOM 528 CA PRO A 31 6.339 0.264 -5.690 1.00 51.22 C ATOM 529 C PRO A 31 6.719 -1.146 -6.129 1.00 22.31 C ATOM 530 O PRO A 31 7.091 -1.371 -7.281 1.00 44.14 O ATOM 531 CB PRO A 31 7.584 1.048 -5.272 1.00 25.24 C ATOM 532 CG PRO A 31 7.660 0.879 -3.794 1.00 65.23 C ATOM 533 CD PRO A 31 6.238 0.800 -3.314 1.00 2.44 C ATOM 0 HA PRO A 31 5.814 0.695 -6.543 1.00 51.22 H new ATOM 0 HB2 PRO A 31 8.478 0.661 -5.761 1.00 25.24 H new ATOM 0 HB3 PRO A 31 7.500 2.100 -5.546 1.00 25.24 H new ATOM 0 HG2 PRO A 31 8.211 -0.024 -3.532 1.00 65.23 H new ATOM 0 HG3 PRO A 31 8.182 1.717 -3.332 1.00 65.23 H new ATOM 0 HD2 PRO A 31 6.142 0.146 -2.448 1.00 2.44 H new ATOM 0 HD3 PRO A 31 5.859 1.778 -3.018 1.00 2.44 H new ATOM 714 N TRP A 42 -2.753 -11.863 -19.261 1.00 64.22 N ATOM 715 CA TRP A 42 -1.389 -11.878 -19.777 1.00 2.43 C ATOM 716 C TRP A 42 -0.388 -12.147 -18.658 1.00 40.01 C ATOM 717 O TRP A 42 0.798 -11.846 -18.788 1.00 1.54 O ATOM 718 CB TRP A 42 -1.064 -10.550 -20.459 1.00 43.13 C ATOM 719 CG TRP A 42 -1.430 -10.523 -21.912 1.00 73.40 C ATOM 720 CD1 TRP A 42 -2.489 -11.151 -22.502 1.00 75.31 C ATOM 721 CD2 TRP A 42 -0.736 -9.835 -22.958 1.00 71.25 C ATOM 722 NE1 TRP A 42 -2.495 -10.896 -23.852 1.00 51.35 N ATOM 723 CE2 TRP A 42 -1.431 -10.090 -24.157 1.00 22.20 C ATOM 724 CE3 TRP A 42 0.403 -9.026 -23.000 1.00 32.24 C ATOM 725 CZ2 TRP A 42 -1.022 -9.566 -25.381 1.00 40.41 C ATOM 726 CZ3 TRP A 42 0.808 -8.507 -24.214 1.00 75.54 C ATOM 727 CH2 TRP A 42 0.097 -8.778 -25.392 1.00 43.20 C ATOM 0 HA TRP A 42 -1.313 -12.682 -20.510 1.00 2.43 H new ATOM 0 HB2 TRP A 42 -1.591 -9.747 -19.944 1.00 43.13 H new ATOM 0 HB3 TRP A 42 0.002 -10.349 -20.357 1.00 43.13 H new ATOM 0 HD1 TRP A 42 -3.215 -11.759 -21.984 1.00 75.31 H new ATOM 0 HE1 TRP A 42 -3.181 -11.250 -24.519 1.00 51.35 H new ATOM 0 HE3 TRP A 42 0.957 -8.810 -22.098 1.00 32.24 H new ATOM 0 HZ2 TRP A 42 -1.568 -9.774 -26.289 1.00 40.41 H new ATOM 0 HZ3 TRP A 42 1.687 -7.882 -24.257 1.00 75.54 H new ATOM 0 HH2 TRP A 42 0.439 -8.357 -26.326 1.00 43.20 H new ATOM 738 N GLY A 43 -0.873 -12.717 -17.559 1.00 4.45 N ATOM 739 CA GLY A 43 -0.007 -13.017 -16.434 1.00 41.10 C ATOM 740 C GLY A 43 1.087 -14.003 -16.791 1.00 22.22 C ATOM 741 O GLY A 43 2.188 -13.948 -16.241 1.00 41.02 O ATOM 0 H GLY A 43 -1.851 -12.976 -17.428 1.00 4.45 H new ATOM 0 HA2 GLY A 43 0.445 -12.094 -16.071 1.00 41.10 H new ATOM 0 HA3 GLY A 43 -0.605 -13.422 -15.617 1.00 41.10 H new ATOM 745 N LYS A 44 0.786 -14.909 -17.716 1.00 21.05 N ATOM 746 CA LYS A 44 1.752 -15.913 -18.147 1.00 12.30 C ATOM 747 C LYS A 44 2.614 -15.383 -19.288 1.00 2.12 C ATOM 748 O LYS A 44 3.775 -15.769 -19.433 1.00 11.32 O ATOM 749 CB LYS A 44 1.031 -17.188 -18.588 1.00 13.44 C ATOM 750 CG LYS A 44 0.052 -17.721 -17.556 1.00 42.45 C ATOM 751 CD LYS A 44 -0.571 -19.033 -18.002 1.00 61.14 C ATOM 752 CE LYS A 44 -0.938 -19.909 -16.815 1.00 21.12 C ATOM 753 NZ LYS A 44 -1.951 -20.939 -17.177 1.00 25.23 N ATOM 0 H LYS A 44 -0.120 -14.968 -18.182 1.00 21.05 H new ATOM 0 HA LYS A 44 2.400 -16.144 -17.302 1.00 12.30 H new ATOM 0 HB2 LYS A 44 0.495 -16.990 -19.516 1.00 13.44 H new ATOM 0 HB3 LYS A 44 1.772 -17.958 -18.805 1.00 13.44 H new ATOM 0 HG2 LYS A 44 0.567 -17.866 -16.606 1.00 42.45 H new ATOM 0 HG3 LYS A 44 -0.733 -16.985 -17.384 1.00 42.45 H new ATOM 0 HD2 LYS A 44 -1.463 -18.830 -18.595 1.00 61.14 H new ATOM 0 HD3 LYS A 44 0.126 -19.567 -18.647 1.00 61.14 H new ATOM 0 HE2 LYS A 44 -0.042 -20.399 -16.435 1.00 21.12 H new ATOM 0 HE3 LYS A 44 -1.326 -19.285 -16.010 1.00 21.12 H new ATOM 0 HZ1 LYS A 44 -2.174 -21.515 -16.341 1.00 25.23 H new ATOM 0 HZ2 LYS A 44 -2.816 -20.471 -17.516 1.00 25.23 H new ATOM 0 HZ3 LYS A 44 -1.571 -21.551 -17.928 1.00 25.23 H new ATOM 767 N TYR A 45 2.041 -14.497 -20.095 1.00 13.41 N ATOM 768 CA TYR A 45 2.757 -13.916 -21.224 1.00 31.03 C ATOM 769 C TYR A 45 4.087 -13.318 -20.776 1.00 32.50 C ATOM 770 O TYR A 45 5.048 -13.269 -21.545 1.00 45.42 O ATOM 771 CB TYR A 45 1.902 -12.840 -21.897 1.00 64.32 C ATOM 772 CG TYR A 45 2.596 -12.150 -23.050 1.00 14.31 C ATOM 773 CD1 TYR A 45 3.459 -11.084 -22.831 1.00 22.05 C ATOM 774 CD2 TYR A 45 2.388 -12.566 -24.360 1.00 71.31 C ATOM 775 CE1 TYR A 45 4.093 -10.451 -23.881 1.00 61.42 C ATOM 776 CE2 TYR A 45 3.019 -11.939 -25.417 1.00 24.44 C ATOM 777 CZ TYR A 45 3.871 -10.882 -25.172 1.00 25.51 C ATOM 778 OH TYR A 45 4.503 -10.255 -26.222 1.00 51.34 O ATOM 0 H TYR A 45 1.082 -14.165 -19.988 1.00 13.41 H new ATOM 0 HA TYR A 45 2.960 -14.711 -21.941 1.00 31.03 H new ATOM 0 HB2 TYR A 45 0.979 -13.294 -22.258 1.00 64.32 H new ATOM 0 HB3 TYR A 45 1.620 -12.094 -21.154 1.00 64.32 H new ATOM 0 HD1 TYR A 45 3.637 -10.744 -21.821 1.00 22.05 H new ATOM 0 HD2 TYR A 45 1.722 -13.393 -24.555 1.00 71.31 H new ATOM 0 HE1 TYR A 45 4.760 -9.622 -23.692 1.00 61.42 H new ATOM 0 HE2 TYR A 45 2.846 -12.274 -26.429 1.00 24.44 H new ATOM 0 HH TYR A 45 4.239 -10.681 -27.064 1.00 51.34 H new ATOM 788 N ARG A 46 4.135 -12.867 -19.527 1.00 53.32 N ATOM 789 CA ARG A 46 5.346 -12.272 -18.975 1.00 33.02 C ATOM 790 C ARG A 46 6.544 -13.197 -19.170 1.00 10.25 C ATOM 791 O ARG A 46 7.666 -12.740 -19.380 1.00 24.32 O ATOM 792 CB ARG A 46 5.159 -11.969 -17.488 1.00 43.32 C ATOM 793 CG ARG A 46 6.300 -11.168 -16.881 1.00 40.24 C ATOM 794 CD ARG A 46 5.869 -10.462 -15.605 1.00 13.24 C ATOM 795 NE ARG A 46 5.984 -11.330 -14.435 1.00 10.12 N ATOM 796 CZ ARG A 46 7.145 -11.713 -13.917 1.00 24.44 C ATOM 797 NH1 ARG A 46 8.284 -11.309 -14.461 1.00 44.42 N ATOM 798 NH2 ARG A 46 7.169 -12.503 -12.851 1.00 13.14 N ATOM 0 H ARG A 46 3.349 -12.902 -18.878 1.00 53.32 H new ATOM 0 HA ARG A 46 5.538 -11.340 -19.507 1.00 33.02 H new ATOM 0 HB2 ARG A 46 4.228 -11.419 -17.352 1.00 43.32 H new ATOM 0 HB3 ARG A 46 5.056 -12.908 -16.945 1.00 43.32 H new ATOM 0 HG2 ARG A 46 7.137 -11.832 -16.666 1.00 40.24 H new ATOM 0 HG3 ARG A 46 6.654 -10.432 -17.603 1.00 40.24 H new ATOM 0 HD2 ARG A 46 6.481 -9.572 -15.458 1.00 13.24 H new ATOM 0 HD3 ARG A 46 4.837 -10.126 -15.707 1.00 13.24 H new ATOM 0 HE ARG A 46 5.126 -11.659 -13.992 1.00 10.12 H new ATOM 0 HH11 ARG A 46 8.271 -10.702 -15.280 1.00 44.42 H new ATOM 0 HH12 ARG A 46 9.174 -11.605 -14.060 1.00 44.42 H new ATOM 0 HH21 ARG A 46 6.295 -12.817 -12.429 1.00 13.14 H new ATOM 0 HH22 ARG A 46 8.061 -12.797 -12.454 1.00 13.14 H new ATOM 812 N ARG A 47 6.296 -14.501 -19.097 1.00 54.33 N ATOM 813 CA ARG A 47 7.353 -15.491 -19.264 1.00 1.12 C ATOM 814 C ARG A 47 7.968 -15.401 -20.656 1.00 63.34 C ATOM 815 O ARG A 47 9.165 -15.627 -20.834 1.00 2.54 O ATOM 816 CB ARG A 47 6.804 -16.900 -19.027 1.00 43.24 C ATOM 817 CG ARG A 47 6.877 -17.345 -17.576 1.00 34.33 C ATOM 818 CD ARG A 47 8.211 -18.003 -17.262 1.00 33.24 C ATOM 819 NE ARG A 47 8.273 -18.486 -15.885 1.00 4.12 N ATOM 820 CZ ARG A 47 9.329 -19.106 -15.370 1.00 60.23 C ATOM 821 NH1 ARG A 47 10.406 -19.318 -16.115 1.00 31.23 N ATOM 822 NH2 ARG A 47 9.309 -19.516 -14.107 1.00 62.55 N ATOM 0 H ARG A 47 5.372 -14.896 -18.923 1.00 54.33 H new ATOM 0 HA ARG A 47 8.130 -15.283 -18.529 1.00 1.12 H new ATOM 0 HB2 ARG A 47 5.766 -16.937 -19.358 1.00 43.24 H new ATOM 0 HB3 ARG A 47 7.360 -17.606 -19.643 1.00 43.24 H new ATOM 0 HG2 ARG A 47 6.732 -16.485 -16.923 1.00 34.33 H new ATOM 0 HG3 ARG A 47 6.067 -18.044 -17.367 1.00 34.33 H new ATOM 0 HD2 ARG A 47 8.374 -18.836 -17.946 1.00 33.24 H new ATOM 0 HD3 ARG A 47 9.016 -17.289 -17.432 1.00 33.24 H new ATOM 0 HE ARG A 47 7.461 -18.339 -15.286 1.00 4.12 H new ATOM 0 HH11 ARG A 47 10.425 -19.005 -17.086 1.00 31.23 H new ATOM 0 HH12 ARG A 47 11.216 -19.794 -15.717 1.00 31.23 H new ATOM 0 HH21 ARG A 47 8.482 -19.355 -13.532 1.00 62.55 H new ATOM 0 HH22 ARG A 47 10.120 -19.992 -13.712 1.00 62.55 H new ATOM 836 N MET A 48 7.140 -15.069 -21.643 1.00 25.31 N ATOM 837 CA MET A 48 7.604 -14.949 -23.020 1.00 42.35 C ATOM 838 C MET A 48 7.793 -13.484 -23.404 1.00 4.20 C ATOM 839 O MET A 48 7.720 -13.126 -24.580 1.00 24.10 O ATOM 840 CB MET A 48 6.611 -15.614 -23.975 1.00 42.55 C ATOM 841 CG MET A 48 6.826 -17.110 -24.129 1.00 73.23 C ATOM 842 SD MET A 48 8.268 -17.505 -25.138 1.00 11.45 S ATOM 843 CE MET A 48 9.344 -18.247 -23.914 1.00 3.44 C ATOM 0 H MET A 48 6.146 -14.879 -21.514 1.00 25.31 H new ATOM 0 HA MET A 48 8.567 -15.454 -23.098 1.00 42.35 H new ATOM 0 HB2 MET A 48 5.598 -15.436 -23.615 1.00 42.55 H new ATOM 0 HB3 MET A 48 6.689 -15.141 -24.954 1.00 42.55 H new ATOM 0 HG2 MET A 48 6.943 -17.560 -23.143 1.00 73.23 H new ATOM 0 HG3 MET A 48 5.939 -17.556 -24.579 1.00 73.23 H new ATOM 0 HE1 MET A 48 10.172 -18.749 -24.414 1.00 3.44 H new ATOM 0 HE2 MET A 48 9.734 -17.472 -23.255 1.00 3.44 H new ATOM 0 HE3 MET A 48 8.781 -18.973 -23.327 1.00 3.44 H new ATOM 853 N LEU A 49 8.035 -12.642 -22.405 1.00 73.52 N ATOM 854 CA LEU A 49 8.234 -11.216 -22.638 1.00 44.24 C ATOM 855 C LEU A 49 9.515 -10.967 -23.429 1.00 72.41 C ATOM 856 O LEU A 49 9.651 -9.947 -24.107 1.00 1.05 O ATOM 857 CB LEU A 49 8.289 -10.464 -21.307 1.00 22.53 C ATOM 858 CG LEU A 49 8.542 -8.959 -21.397 1.00 1.31 C ATOM 859 CD1 LEU A 49 7.374 -8.261 -22.077 1.00 63.20 C ATOM 860 CD2 LEU A 49 8.780 -8.375 -20.012 1.00 3.32 C ATOM 0 H LEU A 49 8.098 -12.922 -21.426 1.00 73.52 H new ATOM 0 HA LEU A 49 7.391 -10.847 -23.222 1.00 44.24 H new ATOM 0 HB2 LEU A 49 7.346 -10.623 -20.783 1.00 22.53 H new ATOM 0 HB3 LEU A 49 9.073 -10.908 -20.694 1.00 22.53 H new ATOM 0 HG LEU A 49 9.437 -8.796 -21.998 1.00 1.31 H new ATOM 0 HD11 LEU A 49 7.572 -7.191 -22.132 1.00 63.20 H new ATOM 0 HD12 LEU A 49 7.248 -8.659 -23.084 1.00 63.20 H new ATOM 0 HD13 LEU A 49 6.463 -8.433 -21.503 1.00 63.20 H new ATOM 0 HD21 LEU A 49 8.958 -7.303 -20.095 1.00 3.32 H new ATOM 0 HD22 LEU A 49 7.904 -8.550 -19.388 1.00 3.32 H new ATOM 0 HD23 LEU A 49 9.649 -8.853 -19.560 1.00 3.32 H new