USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 411 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 Single : A 15 THR OG1 : rot 160:sc= 0.48 USER MOD Single : A 16 THR OG1 : rot -43:sc= 0.288 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.11 F(o=-1.8!,f=-0.11) USER MOD Single : A 22 SER OG : rot -25:sc= 0.0159 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.059 (180deg=-0.326) USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00979 USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 26:sc= 0.155 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0866 USER MOD Single : A 42 LYS NZ :NH3+ 159:sc= 0.833 (180deg=0.51) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -1.24 X(o=-1.2,f=-1.4) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.00437 USER MOD Single : A 62 SER OG : rot 85:sc= 1.24 USER MOD Single : A 63 MET CE :methyl -125:sc= -0.0886 (180deg=-0.522) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -6.022 6.431 8.516 1.00 5.04 N ATOM 171 CA LEU A 14 -4.713 6.260 7.926 1.00 43.02 C ATOM 172 C LEU A 14 -3.633 6.452 8.971 1.00 24.45 C ATOM 173 O LEU A 14 -3.824 7.193 9.955 1.00 65.01 O ATOM 174 CB LEU A 14 -4.529 7.234 6.763 1.00 15.12 C ATOM 175 CG LEU A 14 -5.582 7.126 5.658 1.00 63.01 C ATOM 176 CD1 LEU A 14 -5.333 8.142 4.565 1.00 40.02 C ATOM 177 CD2 LEU A 14 -5.611 5.722 5.086 1.00 52.24 C ATOM 0 HA LEU A 14 -4.630 5.245 7.539 1.00 43.02 H new ATOM 0 HB2 LEU A 14 -4.538 8.251 7.155 1.00 15.12 H new ATOM 0 HB3 LEU A 14 -3.545 7.071 6.324 1.00 15.12 H new ATOM 0 HG LEU A 14 -6.555 7.341 6.099 1.00 63.01 H new ATOM 0 HD11 LEU A 14 -6.097 8.041 3.794 1.00 40.02 H new ATOM 0 HD12 LEU A 14 -5.373 9.147 4.986 1.00 40.02 H new ATOM 0 HD13 LEU A 14 -4.350 7.971 4.126 1.00 40.02 H new ATOM 0 HD21 LEU A 14 -6.366 5.664 4.302 1.00 52.24 H new ATOM 0 HD22 LEU A 14 -4.634 5.479 4.668 1.00 52.24 H new ATOM 0 HD23 LEU A 14 -5.854 5.012 5.876 1.00 52.24 H new ATOM 189 N THR A 15 -2.520 5.795 8.776 1.00 62.22 N ATOM 190 CA THR A 15 -1.448 5.849 9.724 1.00 60.13 C ATOM 191 C THR A 15 -0.560 7.063 9.460 1.00 13.33 C ATOM 192 O THR A 15 -0.605 7.679 8.379 1.00 1.20 O ATOM 193 CB THR A 15 -0.579 4.538 9.703 1.00 2.44 C ATOM 194 OG1 THR A 15 0.308 4.513 10.831 1.00 74.40 O ATOM 195 CG2 THR A 15 0.266 4.445 8.431 1.00 24.25 C ATOM 0 H THR A 15 -2.335 5.212 7.960 1.00 62.22 H new ATOM 0 HA THR A 15 -1.897 5.938 10.713 1.00 60.13 H new ATOM 0 HB THR A 15 -1.269 3.695 9.739 1.00 2.44 H new ATOM 0 HG1 THR A 15 0.602 3.593 10.996 1.00 74.40 H new ATOM 0 HG21 THR A 15 0.853 3.527 8.451 1.00 24.25 H new ATOM 0 HG22 THR A 15 -0.388 4.439 7.559 1.00 24.25 H new ATOM 0 HG23 THR A 15 0.936 5.303 8.376 1.00 24.25 H new ATOM 203 N THR A 16 0.205 7.411 10.442 1.00 33.35 N ATOM 204 CA THR A 16 1.171 8.454 10.339 1.00 43.21 C ATOM 205 C THR A 16 2.549 7.835 10.655 1.00 55.13 C ATOM 206 O THR A 16 3.573 8.525 10.768 1.00 34.35 O ATOM 207 CB THR A 16 0.820 9.617 11.323 1.00 65.34 C ATOM 208 OG1 THR A 16 1.719 10.723 11.157 1.00 43.44 O ATOM 209 CG2 THR A 16 0.870 9.139 12.767 1.00 5.40 C ATOM 0 H THR A 16 0.175 6.967 11.360 1.00 33.35 H new ATOM 0 HA THR A 16 1.181 8.884 9.337 1.00 43.21 H new ATOM 0 HB THR A 16 -0.193 9.946 11.090 1.00 65.34 H new ATOM 0 HG1 THR A 16 2.636 10.389 11.072 1.00 43.44 H new ATOM 0 HG21 THR A 16 0.622 9.966 13.433 1.00 5.40 H new ATOM 0 HG22 THR A 16 0.151 8.332 12.908 1.00 5.40 H new ATOM 0 HG23 THR A 16 1.872 8.777 12.996 1.00 5.40 H new ATOM 217 N GLN A 17 2.552 6.512 10.797 1.00 74.34 N ATOM 218 CA GLN A 17 3.752 5.763 11.081 1.00 23.24 C ATOM 219 C GLN A 17 4.336 5.268 9.789 1.00 54.33 C ATOM 220 O GLN A 17 3.602 4.897 8.882 1.00 62.02 O ATOM 221 CB GLN A 17 3.442 4.574 11.992 1.00 72.12 C ATOM 222 CG GLN A 17 2.870 4.953 13.346 1.00 3.42 C ATOM 223 CD GLN A 17 3.800 5.850 14.138 1.00 74.23 C ATOM 224 OE1 GLN A 17 3.641 7.135 13.995 1.00 32.31 O flip ATOM 225 NE2 GLN A 17 4.649 5.374 14.887 1.00 74.10 N flip ATOM 0 H GLN A 17 1.714 5.936 10.716 1.00 74.34 H new ATOM 0 HA GLN A 17 4.464 6.412 11.590 1.00 23.24 H new ATOM 0 HB2 GLN A 17 2.736 3.917 11.484 1.00 72.12 H new ATOM 0 HB3 GLN A 17 4.357 4.001 12.145 1.00 72.12 H new ATOM 0 HG2 GLN A 17 1.915 5.459 13.205 1.00 3.42 H new ATOM 0 HG3 GLN A 17 2.669 4.047 13.918 1.00 3.42 H new ATOM 0 HE21 GLN A 17 4.744 4.362 14.973 1.00 74.10 H new ATOM 0 HE22 GLN A 17 5.259 5.991 15.423 1.00 74.10 H new ATOM 234 N ARG A 18 5.635 5.260 9.691 1.00 1.04 N ATOM 235 CA ARG A 18 6.266 4.829 8.478 1.00 10.23 C ATOM 236 C ARG A 18 6.765 3.417 8.595 1.00 33.52 C ATOM 237 O ARG A 18 7.065 2.930 9.696 1.00 52.41 O ATOM 238 CB ARG A 18 7.429 5.707 8.110 1.00 22.52 C ATOM 239 CG ARG A 18 7.095 7.158 7.959 1.00 13.32 C ATOM 240 CD ARG A 18 8.232 7.870 7.293 1.00 2.34 C ATOM 241 NE ARG A 18 9.486 7.738 8.051 1.00 63.11 N ATOM 242 CZ ARG A 18 10.685 8.194 7.674 1.00 41.05 C ATOM 243 NH1 ARG A 18 10.835 8.849 6.530 1.00 33.11 N ATOM 244 NH2 ARG A 18 11.735 7.996 8.455 1.00 23.53 N ATOM 0 H ARG A 18 6.274 5.546 10.433 1.00 1.04 H new ATOM 0 HA ARG A 18 5.504 4.892 7.701 1.00 10.23 H new ATOM 0 HB2 ARG A 18 8.200 5.603 8.873 1.00 22.52 H new ATOM 0 HB3 ARG A 18 7.856 5.347 7.174 1.00 22.52 H new ATOM 0 HG2 ARG A 18 6.186 7.272 7.369 1.00 13.32 H new ATOM 0 HG3 ARG A 18 6.899 7.600 8.936 1.00 13.32 H new ATOM 0 HD2 ARG A 18 8.372 7.470 6.289 1.00 2.34 H new ATOM 0 HD3 ARG A 18 7.984 8.926 7.184 1.00 2.34 H new ATOM 0 HE ARG A 18 9.436 7.254 8.947 1.00 63.11 H new ATOM 0 HH11 ARG A 18 10.030 9.010 5.925 1.00 33.11 H new ATOM 0 HH12 ARG A 18 11.756 9.191 6.255 1.00 33.11 H new ATOM 0 HH21 ARG A 18 11.627 7.498 9.339 1.00 23.53 H new ATOM 0 HH22 ARG A 18 12.653 8.341 8.173 1.00 23.53 H new ATOM 258 N LEU A 19 6.857 2.769 7.477 1.00 41.22 N ATOM 259 CA LEU A 19 7.390 1.441 7.385 1.00 13.24 C ATOM 260 C LEU A 19 8.541 1.459 6.410 1.00 64.43 C ATOM 261 O LEU A 19 8.544 2.285 5.484 1.00 4.24 O ATOM 262 CB LEU A 19 6.334 0.409 6.893 1.00 61.34 C ATOM 263 CG LEU A 19 5.167 0.045 7.832 1.00 63.13 C ATOM 264 CD1 LEU A 19 4.210 1.203 8.070 1.00 52.23 C ATOM 265 CD2 LEU A 19 4.428 -1.164 7.308 1.00 13.25 C ATOM 0 H LEU A 19 6.558 3.154 6.581 1.00 41.22 H new ATOM 0 HA LEU A 19 7.709 1.136 8.382 1.00 13.24 H new ATOM 0 HB2 LEU A 19 5.906 0.789 5.965 1.00 61.34 H new ATOM 0 HB3 LEU A 19 6.861 -0.513 6.647 1.00 61.34 H new ATOM 0 HG LEU A 19 5.605 -0.194 8.801 1.00 63.13 H new ATOM 0 HD11 LEU A 19 3.411 0.883 8.739 1.00 52.23 H new ATOM 0 HD12 LEU A 19 4.750 2.035 8.522 1.00 52.23 H new ATOM 0 HD13 LEU A 19 3.782 1.522 7.120 1.00 52.23 H new ATOM 0 HD21 LEU A 19 3.607 -1.409 7.982 1.00 13.25 H new ATOM 0 HD22 LEU A 19 4.031 -0.946 6.316 1.00 13.25 H new ATOM 0 HD23 LEU A 19 5.112 -2.010 7.247 1.00 13.25 H new ATOM 277 N PRO A 20 9.563 0.593 6.613 1.00 54.23 N ATOM 278 CA PRO A 20 10.644 0.449 5.650 1.00 72.33 C ATOM 279 C PRO A 20 10.045 0.052 4.314 1.00 10.12 C ATOM 280 O PRO A 20 9.144 -0.803 4.269 1.00 40.21 O ATOM 281 CB PRO A 20 11.494 -0.709 6.188 1.00 64.05 C ATOM 282 CG PRO A 20 11.046 -0.958 7.591 1.00 42.44 C ATOM 283 CD PRO A 20 9.716 -0.280 7.783 1.00 40.12 C ATOM 0 HA PRO A 20 11.225 1.362 5.519 1.00 72.33 H new ATOM 0 HB2 PRO A 20 11.363 -1.602 5.576 1.00 64.05 H new ATOM 0 HB3 PRO A 20 12.554 -0.456 6.160 1.00 64.05 H new ATOM 0 HG2 PRO A 20 10.959 -2.028 7.779 1.00 42.44 H new ATOM 0 HG3 PRO A 20 11.778 -0.569 8.299 1.00 42.44 H new ATOM 0 HD2 PRO A 20 8.907 -1.008 7.841 1.00 40.12 H new ATOM 0 HD3 PRO A 20 9.696 0.294 8.709 1.00 40.12 H new ATOM 291 N CYS A 21 10.527 0.630 3.235 1.00 45.33 N ATOM 292 CA CYS A 21 9.929 0.372 1.938 1.00 72.12 C ATOM 293 C CYS A 21 10.175 -1.083 1.528 1.00 70.20 C ATOM 294 O CYS A 21 9.451 -1.655 0.719 1.00 64.11 O ATOM 295 CB CYS A 21 10.462 1.335 0.871 1.00 61.35 C ATOM 296 SG CYS A 21 9.353 1.540 -0.536 1.00 54.24 S ATOM 0 H CYS A 21 11.319 1.273 3.226 1.00 45.33 H new ATOM 0 HA CYS A 21 8.855 0.540 2.020 1.00 72.12 H new ATOM 0 HB2 CYS A 21 10.639 2.309 1.328 1.00 61.35 H new ATOM 0 HB3 CYS A 21 11.425 0.971 0.514 1.00 61.35 H new ATOM 301 N SER A 22 11.176 -1.692 2.147 1.00 12.23 N ATOM 302 CA SER A 22 11.524 -3.075 1.911 1.00 12.21 C ATOM 303 C SER A 22 10.432 -4.018 2.484 1.00 54.20 C ATOM 304 O SER A 22 10.405 -5.201 2.172 1.00 31.02 O ATOM 305 CB SER A 22 12.910 -3.365 2.522 1.00 61.32 C ATOM 306 OG SER A 22 13.372 -4.683 2.249 1.00 14.32 O ATOM 0 H SER A 22 11.772 -1.230 2.834 1.00 12.23 H new ATOM 0 HA SER A 22 11.577 -3.261 0.838 1.00 12.21 H new ATOM 0 HB2 SER A 22 13.630 -2.645 2.133 1.00 61.32 H new ATOM 0 HB3 SER A 22 12.863 -3.218 3.601 1.00 61.32 H new ATOM 0 HG SER A 22 12.605 -5.272 2.089 1.00 14.32 H new ATOM 312 N ARG A 23 9.530 -3.485 3.315 1.00 43.10 N ATOM 313 CA ARG A 23 8.433 -4.292 3.838 1.00 5.12 C ATOM 314 C ARG A 23 7.197 -4.172 2.959 1.00 30.34 C ATOM 315 O ARG A 23 6.225 -4.920 3.134 1.00 50.14 O ATOM 316 CB ARG A 23 8.096 -3.961 5.302 1.00 35.51 C ATOM 317 CG ARG A 23 9.202 -4.311 6.280 1.00 51.44 C ATOM 318 CD ARG A 23 8.789 -4.060 7.724 1.00 11.03 C ATOM 319 NE ARG A 23 9.856 -4.445 8.660 1.00 4.25 N ATOM 320 CZ ARG A 23 9.838 -4.265 9.993 1.00 30.22 C ATOM 321 NH1 ARG A 23 8.825 -3.644 10.581 1.00 50.20 N ATOM 322 NH2 ARG A 23 10.854 -4.700 10.727 1.00 65.21 N ATOM 0 H ARG A 23 9.540 -2.516 3.633 1.00 43.10 H new ATOM 0 HA ARG A 23 8.774 -5.327 3.819 1.00 5.12 H new ATOM 0 HB2 ARG A 23 7.876 -2.896 5.383 1.00 35.51 H new ATOM 0 HB3 ARG A 23 7.190 -4.496 5.586 1.00 35.51 H new ATOM 0 HG2 ARG A 23 9.475 -5.359 6.158 1.00 51.44 H new ATOM 0 HG3 ARG A 23 10.089 -3.722 6.049 1.00 51.44 H new ATOM 0 HD2 ARG A 23 8.548 -3.005 7.857 1.00 11.03 H new ATOM 0 HD3 ARG A 23 7.884 -4.624 7.949 1.00 11.03 H new ATOM 0 HE ARG A 23 10.684 -4.888 8.263 1.00 4.25 H new ATOM 0 HH11 ARG A 23 8.046 -3.296 10.022 1.00 50.20 H new ATOM 0 HH12 ARG A 23 8.824 -3.514 11.593 1.00 50.20 H new ATOM 0 HH21 ARG A 23 11.643 -5.168 10.280 1.00 65.21 H new ATOM 0 HH22 ARG A 23 10.847 -4.567 11.738 1.00 65.21 H new ATOM 336 N ILE A 24 7.241 -3.244 2.008 1.00 35.13 N ATOM 337 CA ILE A 24 6.137 -3.035 1.082 1.00 4.23 C ATOM 338 C ILE A 24 6.106 -4.198 0.094 1.00 40.51 C ATOM 339 O ILE A 24 7.146 -4.604 -0.427 1.00 61.44 O ATOM 340 CB ILE A 24 6.301 -1.716 0.258 1.00 44.22 C ATOM 341 CG1 ILE A 24 6.392 -0.461 1.168 1.00 33.22 C ATOM 342 CG2 ILE A 24 5.143 -1.577 -0.730 1.00 30.20 C ATOM 343 CD1 ILE A 24 5.101 -0.054 1.846 1.00 52.25 C ATOM 0 H ILE A 24 8.036 -2.622 1.859 1.00 35.13 H new ATOM 0 HA ILE A 24 5.220 -2.967 1.668 1.00 4.23 H new ATOM 0 HB ILE A 24 7.242 -1.781 -0.288 1.00 44.22 H new ATOM 0 HG12 ILE A 24 7.144 -0.644 1.936 1.00 33.22 H new ATOM 0 HG13 ILE A 24 6.747 0.377 0.568 1.00 33.22 H new ATOM 0 HG21 ILE A 24 5.261 -0.657 -1.302 1.00 30.20 H new ATOM 0 HG22 ILE A 24 5.140 -2.429 -1.410 1.00 30.20 H new ATOM 0 HG23 ILE A 24 4.200 -1.546 -0.184 1.00 30.20 H new ATOM 0 HD11 ILE A 24 5.274 0.832 2.457 1.00 52.25 H new ATOM 0 HD12 ILE A 24 4.347 0.168 1.090 1.00 52.25 H new ATOM 0 HD13 ILE A 24 4.750 -0.869 2.480 1.00 52.25 H new ATOM 355 N LYS A 25 4.945 -4.736 -0.138 1.00 12.32 N ATOM 356 CA LYS A 25 4.789 -5.806 -1.086 1.00 3.24 C ATOM 357 C LYS A 25 3.959 -5.290 -2.257 1.00 70.11 C ATOM 358 O LYS A 25 4.331 -5.433 -3.423 1.00 14.41 O ATOM 359 CB LYS A 25 4.100 -6.979 -0.369 1.00 13.32 C ATOM 360 CG LYS A 25 4.001 -8.323 -1.122 1.00 33.03 C ATOM 361 CD LYS A 25 3.070 -8.275 -2.327 1.00 62.50 C ATOM 362 CE LYS A 25 2.973 -9.617 -3.014 1.00 2.25 C ATOM 363 NZ LYS A 25 2.421 -10.652 -2.123 1.00 32.45 N ATOM 0 H LYS A 25 4.081 -4.449 0.321 1.00 12.32 H new ATOM 0 HA LYS A 25 5.747 -6.152 -1.474 1.00 3.24 H new ATOM 0 HB2 LYS A 25 4.630 -7.157 0.567 1.00 13.32 H new ATOM 0 HB3 LYS A 25 3.089 -6.665 -0.109 1.00 13.32 H new ATOM 0 HG2 LYS A 25 4.996 -8.620 -1.453 1.00 33.03 H new ATOM 0 HG3 LYS A 25 3.652 -9.092 -0.433 1.00 33.03 H new ATOM 0 HD2 LYS A 25 2.077 -7.958 -2.007 1.00 62.50 H new ATOM 0 HD3 LYS A 25 3.430 -7.529 -3.035 1.00 62.50 H new ATOM 0 HE2 LYS A 25 2.344 -9.527 -3.899 1.00 2.25 H new ATOM 0 HE3 LYS A 25 3.962 -9.922 -3.356 1.00 2.25 H new ATOM 0 HZ1 LYS A 25 2.134 -11.478 -2.686 1.00 32.45 H new ATOM 0 HZ2 LYS A 25 3.145 -10.938 -1.433 1.00 32.45 H new ATOM 0 HZ3 LYS A 25 1.594 -10.272 -1.620 1.00 32.45 H new ATOM 377 N THR A 26 2.845 -4.694 -1.935 1.00 54.31 N ATOM 378 CA THR A 26 1.940 -4.163 -2.910 1.00 33.21 C ATOM 379 C THR A 26 1.151 -3.051 -2.251 1.00 22.31 C ATOM 380 O THR A 26 1.167 -2.924 -1.018 1.00 40.15 O ATOM 381 CB THR A 26 0.965 -5.283 -3.446 1.00 75.15 C ATOM 382 OG1 THR A 26 0.068 -4.766 -4.449 1.00 70.21 O ATOM 383 CG2 THR A 26 0.153 -5.891 -2.315 1.00 22.00 C ATOM 0 H THR A 26 2.537 -4.563 -0.971 1.00 54.31 H new ATOM 0 HA THR A 26 2.498 -3.782 -3.765 1.00 33.21 H new ATOM 0 HB THR A 26 1.589 -6.056 -3.895 1.00 75.15 H new ATOM 0 HG1 THR A 26 -0.521 -5.484 -4.762 1.00 70.21 H new ATOM 0 HG21 THR A 26 -0.509 -6.659 -2.715 1.00 22.00 H new ATOM 0 HG22 THR A 26 0.826 -6.337 -1.583 1.00 22.00 H new ATOM 0 HG23 THR A 26 -0.441 -5.113 -1.835 1.00 22.00 H new ATOM 391 N TYR A 27 0.496 -2.251 -3.032 1.00 60.40 N ATOM 392 CA TYR A 27 -0.339 -1.229 -2.502 1.00 45.44 C ATOM 393 C TYR A 27 -1.667 -1.293 -3.211 1.00 61.23 C ATOM 394 O TYR A 27 -1.789 -1.935 -4.252 1.00 42.15 O ATOM 395 CB TYR A 27 0.279 0.197 -2.641 1.00 25.22 C ATOM 396 CG TYR A 27 0.405 0.714 -4.053 1.00 10.31 C ATOM 397 CD1 TYR A 27 -0.710 1.189 -4.722 1.00 41.42 C ATOM 398 CD2 TYR A 27 1.617 0.744 -4.705 1.00 72.23 C ATOM 399 CE1 TYR A 27 -0.635 1.672 -5.986 1.00 65.12 C ATOM 400 CE2 TYR A 27 1.704 1.240 -5.995 1.00 55.41 C ATOM 401 CZ TYR A 27 0.567 1.702 -6.629 1.00 41.45 C ATOM 402 OH TYR A 27 0.639 2.202 -7.905 1.00 12.42 O ATOM 0 H TYR A 27 0.527 -2.290 -4.051 1.00 60.40 H new ATOM 0 HA TYR A 27 -0.456 -1.404 -1.433 1.00 45.44 H new ATOM 0 HB2 TYR A 27 -0.331 0.896 -2.069 1.00 25.22 H new ATOM 0 HB3 TYR A 27 1.269 0.191 -2.185 1.00 25.22 H new ATOM 0 HD1 TYR A 27 -1.667 1.174 -4.222 1.00 41.42 H new ATOM 0 HD2 TYR A 27 2.504 0.379 -4.208 1.00 72.23 H new ATOM 0 HE1 TYR A 27 -1.524 2.032 -6.482 1.00 65.12 H new ATOM 0 HE2 TYR A 27 2.657 1.266 -6.503 1.00 55.41 H new ATOM 0 HH TYR A 27 -0.051 2.887 -8.027 1.00 12.42 H new ATOM 412 N THR A 28 -2.635 -0.672 -2.661 1.00 15.13 N ATOM 413 CA THR A 28 -3.916 -0.558 -3.257 1.00 33.34 C ATOM 414 C THR A 28 -4.407 0.854 -3.008 1.00 23.34 C ATOM 415 O THR A 28 -4.552 1.265 -1.863 1.00 42.11 O ATOM 416 CB THR A 28 -4.902 -1.571 -2.646 1.00 22.12 C ATOM 417 OG1 THR A 28 -4.332 -2.898 -2.729 1.00 54.45 O ATOM 418 CG2 THR A 28 -6.229 -1.552 -3.400 1.00 21.14 C ATOM 0 H THR A 28 -2.561 -0.212 -1.754 1.00 15.13 H new ATOM 0 HA THR A 28 -3.850 -0.768 -4.324 1.00 33.34 H new ATOM 0 HB THR A 28 -5.083 -1.300 -1.606 1.00 22.12 H new ATOM 0 HG1 THR A 28 -4.955 -3.547 -2.340 1.00 54.45 H new ATOM 0 HG21 THR A 28 -6.912 -2.275 -2.953 1.00 21.14 H new ATOM 0 HG22 THR A 28 -6.666 -0.555 -3.342 1.00 21.14 H new ATOM 0 HG23 THR A 28 -6.058 -1.813 -4.444 1.00 21.14 H new ATOM 426 N ILE A 29 -4.614 1.597 -4.043 1.00 0.15 N ATOM 427 CA ILE A 29 -5.092 2.946 -3.885 1.00 65.33 C ATOM 428 C ILE A 29 -6.590 2.964 -4.020 1.00 63.24 C ATOM 429 O ILE A 29 -7.146 2.482 -5.011 1.00 10.02 O ATOM 430 CB ILE A 29 -4.453 3.949 -4.901 1.00 35.35 C ATOM 431 CG1 ILE A 29 -2.927 4.045 -4.700 1.00 13.31 C ATOM 432 CG2 ILE A 29 -5.095 5.340 -4.775 1.00 75.32 C ATOM 433 CD1 ILE A 29 -2.248 4.989 -5.670 1.00 64.10 C ATOM 0 H ILE A 29 -4.463 1.302 -5.008 1.00 0.15 H new ATOM 0 HA ILE A 29 -4.793 3.278 -2.891 1.00 65.33 H new ATOM 0 HB ILE A 29 -4.643 3.569 -5.905 1.00 35.35 H new ATOM 0 HG12 ILE A 29 -2.723 4.375 -3.681 1.00 13.31 H new ATOM 0 HG13 ILE A 29 -2.491 3.052 -4.807 1.00 13.31 H new ATOM 0 HG21 ILE A 29 -4.634 6.020 -5.492 1.00 75.32 H new ATOM 0 HG22 ILE A 29 -6.163 5.268 -4.979 1.00 75.32 H new ATOM 0 HG23 ILE A 29 -4.944 5.720 -3.765 1.00 75.32 H new ATOM 0 HD11 ILE A 29 -1.177 5.007 -5.471 1.00 64.10 H new ATOM 0 HD12 ILE A 29 -2.422 4.649 -6.691 1.00 64.10 H new ATOM 0 HD13 ILE A 29 -2.657 5.992 -5.548 1.00 64.10 H new ATOM 445 N THR A 30 -7.231 3.479 -3.032 1.00 3.43 N ATOM 446 CA THR A 30 -8.643 3.605 -3.039 1.00 61.12 C ATOM 447 C THR A 30 -9.006 5.061 -3.136 1.00 41.12 C ATOM 448 O THR A 30 -8.535 5.863 -2.343 1.00 72.14 O ATOM 449 CB THR A 30 -9.266 2.989 -1.763 1.00 2.34 C ATOM 450 OG1 THR A 30 -8.623 3.530 -0.594 1.00 74.32 O ATOM 451 CG2 THR A 30 -9.136 1.470 -1.763 1.00 52.34 C ATOM 0 H THR A 30 -6.783 3.829 -2.185 1.00 3.43 H new ATOM 0 HA THR A 30 -9.039 3.064 -3.899 1.00 61.12 H new ATOM 0 HB THR A 30 -10.326 3.242 -1.749 1.00 2.34 H new ATOM 0 HG1 THR A 30 -8.262 4.417 -0.801 1.00 74.32 H new ATOM 0 HG21 THR A 30 -9.583 1.067 -0.854 1.00 52.34 H new ATOM 0 HG22 THR A 30 -9.650 1.061 -2.633 1.00 52.34 H new ATOM 0 HG23 THR A 30 -8.082 1.195 -1.802 1.00 52.34 H new ATOM 511 N ARG A 35 -9.546 8.917 -0.248 1.00 13.44 N ATOM 512 CA ARG A 35 -8.436 8.457 -1.056 1.00 32.12 C ATOM 513 C ARG A 35 -7.272 8.082 -0.163 1.00 40.50 C ATOM 514 O ARG A 35 -6.766 8.910 0.592 1.00 71.41 O ATOM 515 CB ARG A 35 -8.048 9.507 -2.119 1.00 1.44 C ATOM 516 CG ARG A 35 -6.797 9.178 -2.937 1.00 61.55 C ATOM 517 CD ARG A 35 -6.598 10.186 -4.066 1.00 12.23 C ATOM 518 NE ARG A 35 -5.291 10.039 -4.733 1.00 11.13 N ATOM 519 CZ ARG A 35 -5.089 9.908 -6.056 1.00 62.02 C ATOM 520 NH1 ARG A 35 -6.116 9.795 -6.892 1.00 2.34 N ATOM 521 NH2 ARG A 35 -3.840 9.902 -6.538 1.00 15.21 N ATOM 0 HA ARG A 35 -8.738 7.564 -1.603 1.00 32.12 H new ATOM 0 HB2 ARG A 35 -8.887 9.634 -2.804 1.00 1.44 H new ATOM 0 HB3 ARG A 35 -7.895 10.465 -1.621 1.00 1.44 H new ATOM 0 HG2 ARG A 35 -5.923 9.179 -2.286 1.00 61.55 H new ATOM 0 HG3 ARG A 35 -6.884 8.174 -3.353 1.00 61.55 H new ATOM 0 HD2 ARG A 35 -7.393 10.064 -4.802 1.00 12.23 H new ATOM 0 HD3 ARG A 35 -6.686 11.196 -3.666 1.00 12.23 H new ATOM 0 HE ARG A 35 -4.464 10.036 -4.136 1.00 11.13 H new ATOM 0 HH11 ARG A 35 -7.070 9.807 -6.532 1.00 2.34 H new ATOM 0 HH12 ARG A 35 -5.950 9.696 -7.894 1.00 2.34 H new ATOM 0 HH21 ARG A 35 -3.048 9.996 -5.903 1.00 15.21 H new ATOM 0 HH22 ARG A 35 -3.681 9.803 -7.541 1.00 15.21 H new ATOM 535 N ALA A 36 -6.873 6.844 -0.242 1.00 10.51 N ATOM 536 CA ALA A 36 -5.839 6.314 0.603 1.00 2.33 C ATOM 537 C ALA A 36 -5.004 5.324 -0.153 1.00 20.12 C ATOM 538 O ALA A 36 -5.435 4.800 -1.186 1.00 52.45 O ATOM 539 CB ALA A 36 -6.468 5.617 1.786 1.00 11.13 C ATOM 0 H ALA A 36 -7.259 6.168 -0.901 1.00 10.51 H new ATOM 0 HA ALA A 36 -5.207 7.135 0.940 1.00 2.33 H new ATOM 0 HB1 ALA A 36 -5.686 5.214 2.429 1.00 11.13 H new ATOM 0 HB2 ALA A 36 -7.070 6.329 2.350 1.00 11.13 H new ATOM 0 HB3 ALA A 36 -7.103 4.804 1.434 1.00 11.13 H new ATOM 545 N VAL A 37 -3.815 5.079 0.338 1.00 2.54 N ATOM 546 CA VAL A 37 -2.968 4.082 -0.225 1.00 73.35 C ATOM 547 C VAL A 37 -2.815 2.982 0.808 1.00 23.33 C ATOM 548 O VAL A 37 -2.267 3.204 1.891 1.00 11.13 O ATOM 549 CB VAL A 37 -1.565 4.633 -0.559 1.00 52.44 C ATOM 550 CG1 VAL A 37 -0.750 3.593 -1.290 1.00 14.05 C ATOM 551 CG2 VAL A 37 -1.646 5.919 -1.363 1.00 24.35 C ATOM 0 H VAL A 37 -3.416 5.570 1.138 1.00 2.54 H new ATOM 0 HA VAL A 37 -3.415 3.724 -1.152 1.00 73.35 H new ATOM 0 HB VAL A 37 -1.067 4.868 0.382 1.00 52.44 H new ATOM 0 HG11 VAL A 37 0.236 3.998 -1.518 1.00 14.05 H new ATOM 0 HG12 VAL A 37 -0.643 2.708 -0.663 1.00 14.05 H new ATOM 0 HG13 VAL A 37 -1.254 3.322 -2.218 1.00 14.05 H new ATOM 0 HG21 VAL A 37 -0.639 6.277 -1.579 1.00 24.35 H new ATOM 0 HG22 VAL A 37 -2.173 5.731 -2.298 1.00 24.35 H new ATOM 0 HG23 VAL A 37 -2.184 6.674 -0.789 1.00 24.35 H new ATOM 561 N ILE A 38 -3.317 1.834 0.503 1.00 43.13 N ATOM 562 CA ILE A 38 -3.226 0.713 1.395 1.00 62.34 C ATOM 563 C ILE A 38 -2.003 -0.085 1.035 1.00 11.30 C ATOM 564 O ILE A 38 -1.870 -0.528 -0.087 1.00 44.15 O ATOM 565 CB ILE A 38 -4.468 -0.196 1.264 1.00 45.21 C ATOM 566 CG1 ILE A 38 -5.735 0.620 1.472 1.00 62.02 C ATOM 567 CG2 ILE A 38 -4.408 -1.351 2.268 1.00 22.24 C ATOM 568 CD1 ILE A 38 -6.994 -0.183 1.338 1.00 3.35 C ATOM 0 H ILE A 38 -3.804 1.639 -0.372 1.00 43.13 H new ATOM 0 HA ILE A 38 -3.167 1.079 2.420 1.00 62.34 H new ATOM 0 HB ILE A 38 -4.480 -0.620 0.260 1.00 45.21 H new ATOM 0 HG12 ILE A 38 -5.707 1.073 2.463 1.00 62.02 H new ATOM 0 HG13 ILE A 38 -5.755 1.435 0.749 1.00 62.02 H new ATOM 0 HG21 ILE A 38 -5.293 -1.977 2.156 1.00 22.24 H new ATOM 0 HG22 ILE A 38 -3.516 -1.949 2.082 1.00 22.24 H new ATOM 0 HG23 ILE A 38 -4.372 -0.951 3.281 1.00 22.24 H new ATOM 0 HD11 ILE A 38 -7.857 0.463 1.499 1.00 3.35 H new ATOM 0 HD12 ILE A 38 -7.045 -0.615 0.339 1.00 3.35 H new ATOM 0 HD13 ILE A 38 -6.996 -0.982 2.079 1.00 3.35 H new ATOM 580 N PHE A 39 -1.121 -0.246 1.957 1.00 52.35 N ATOM 581 CA PHE A 39 0.062 -1.014 1.726 1.00 24.11 C ATOM 582 C PHE A 39 -0.039 -2.342 2.322 1.00 35.41 C ATOM 583 O PHE A 39 -0.337 -2.488 3.504 1.00 42.30 O ATOM 584 CB PHE A 39 1.316 -0.328 2.212 1.00 2.31 C ATOM 585 CG PHE A 39 1.717 0.787 1.352 1.00 50.21 C ATOM 586 CD1 PHE A 39 2.275 0.526 0.120 1.00 12.31 C ATOM 587 CD2 PHE A 39 1.538 2.083 1.744 1.00 54.23 C ATOM 588 CE1 PHE A 39 2.650 1.534 -0.709 1.00 24.23 C ATOM 589 CE2 PHE A 39 1.908 3.100 0.917 1.00 23.45 C ATOM 590 CZ PHE A 39 2.471 2.818 -0.322 1.00 23.32 C ATOM 0 H PHE A 39 -1.194 0.149 2.895 1.00 52.35 H new ATOM 0 HA PHE A 39 0.143 -1.113 0.643 1.00 24.11 H new ATOM 0 HB2 PHE A 39 1.155 0.039 3.226 1.00 2.31 H new ATOM 0 HB3 PHE A 39 2.127 -1.054 2.261 1.00 2.31 H new ATOM 0 HD1 PHE A 39 2.417 -0.498 -0.192 1.00 12.31 H new ATOM 0 HD2 PHE A 39 1.104 2.301 2.708 1.00 54.23 H new ATOM 0 HE1 PHE A 39 3.088 1.312 -1.671 1.00 24.23 H new ATOM 0 HE2 PHE A 39 1.764 4.125 1.224 1.00 23.45 H new ATOM 0 HZ PHE A 39 2.766 3.625 -0.977 1.00 23.32 H new ATOM 600 N ILE A 40 0.190 -3.315 1.538 1.00 15.04 N ATOM 601 CA ILE A 40 0.180 -4.616 2.035 1.00 43.54 C ATOM 602 C ILE A 40 1.609 -5.013 2.212 1.00 72.03 C ATOM 603 O ILE A 40 2.423 -4.892 1.275 1.00 61.33 O ATOM 604 CB ILE A 40 -0.518 -5.620 1.105 1.00 12.21 C ATOM 605 CG1 ILE A 40 -1.841 -5.045 0.558 1.00 2.20 C ATOM 606 CG2 ILE A 40 -0.800 -6.881 1.899 1.00 54.20 C ATOM 607 CD1 ILE A 40 -2.860 -4.663 1.625 1.00 20.54 C ATOM 0 H ILE A 40 0.388 -3.229 0.541 1.00 15.04 H new ATOM 0 HA ILE A 40 -0.383 -4.632 2.968 1.00 43.54 H new ATOM 0 HB ILE A 40 0.129 -5.834 0.254 1.00 12.21 H new ATOM 0 HG12 ILE A 40 -1.617 -4.164 -0.043 1.00 2.20 H new ATOM 0 HG13 ILE A 40 -2.292 -5.780 -0.109 1.00 2.20 H new ATOM 0 HG21 ILE A 40 -1.296 -7.611 1.259 1.00 54.20 H new ATOM 0 HG22 ILE A 40 0.138 -7.298 2.265 1.00 54.20 H new ATOM 0 HG23 ILE A 40 -1.445 -6.642 2.745 1.00 54.20 H new ATOM 0 HD11 ILE A 40 -3.757 -4.269 1.147 1.00 20.54 H new ATOM 0 HD12 ILE A 40 -3.119 -5.544 2.213 1.00 20.54 H new ATOM 0 HD13 ILE A 40 -2.434 -3.903 2.280 1.00 20.54 H new ATOM 619 N THR A 41 1.928 -5.425 3.384 1.00 41.34 N ATOM 620 CA THR A 41 3.256 -5.822 3.709 1.00 41.03 C ATOM 621 C THR A 41 3.522 -7.228 3.210 1.00 52.13 C ATOM 622 O THR A 41 2.584 -7.983 2.930 1.00 11.44 O ATOM 623 CB THR A 41 3.472 -5.756 5.232 1.00 75.11 C ATOM 624 OG1 THR A 41 2.414 -6.482 5.901 1.00 1.11 O ATOM 625 CG2 THR A 41 3.482 -4.316 5.712 1.00 4.21 C ATOM 0 H THR A 41 1.268 -5.498 4.158 1.00 41.34 H new ATOM 0 HA THR A 41 3.952 -5.139 3.222 1.00 41.03 H new ATOM 0 HB THR A 41 4.436 -6.207 5.467 1.00 75.11 H new ATOM 0 HG1 THR A 41 2.552 -6.442 6.870 1.00 1.11 H new ATOM 0 HG21 THR A 41 3.636 -4.293 6.791 1.00 4.21 H new ATOM 0 HG22 THR A 41 4.289 -3.774 5.219 1.00 4.21 H new ATOM 0 HG23 THR A 41 2.529 -3.846 5.472 1.00 4.21 H new ATOM 633 N LYS A 42 4.793 -7.590 3.108 1.00 62.14 N ATOM 634 CA LYS A 42 5.191 -8.940 2.692 1.00 51.10 C ATOM 635 C LYS A 42 4.763 -9.962 3.750 1.00 13.40 C ATOM 636 O LYS A 42 4.735 -11.176 3.510 1.00 22.45 O ATOM 637 CB LYS A 42 6.700 -8.990 2.455 1.00 13.24 C ATOM 638 CG LYS A 42 7.160 -8.035 1.365 1.00 40.45 C ATOM 639 CD LYS A 42 8.663 -8.031 1.211 1.00 65.22 C ATOM 640 CE LYS A 42 9.090 -7.066 0.119 1.00 73.01 C ATOM 641 NZ LYS A 42 10.556 -6.973 0.009 1.00 53.43 N ATOM 0 H LYS A 42 5.576 -6.967 3.308 1.00 62.14 H new ATOM 0 HA LYS A 42 4.692 -9.191 1.756 1.00 51.10 H new ATOM 0 HB2 LYS A 42 7.217 -8.749 3.384 1.00 13.24 H new ATOM 0 HB3 LYS A 42 6.987 -10.006 2.185 1.00 13.24 H new ATOM 0 HG2 LYS A 42 6.700 -8.317 0.418 1.00 40.45 H new ATOM 0 HG3 LYS A 42 6.817 -7.027 1.598 1.00 40.45 H new ATOM 0 HD2 LYS A 42 9.129 -7.749 2.155 1.00 65.22 H new ATOM 0 HD3 LYS A 42 9.011 -9.036 0.971 1.00 65.22 H new ATOM 0 HE2 LYS A 42 8.674 -7.391 -0.835 1.00 73.01 H new ATOM 0 HE3 LYS A 42 8.678 -6.078 0.326 1.00 73.01 H new ATOM 0 HZ1 LYS A 42 10.811 -6.610 -0.932 1.00 53.43 H new ATOM 0 HZ2 LYS A 42 10.919 -6.327 0.739 1.00 53.43 H new ATOM 0 HZ3 LYS A 42 10.975 -7.916 0.142 1.00 53.43 H new ATOM 655 N ARG A 43 4.411 -9.442 4.910 1.00 52.25 N ATOM 656 CA ARG A 43 3.924 -10.216 6.022 1.00 3.14 C ATOM 657 C ARG A 43 2.434 -10.591 5.791 1.00 14.12 C ATOM 658 O ARG A 43 1.883 -11.461 6.472 1.00 60.21 O ATOM 659 CB ARG A 43 4.093 -9.397 7.311 1.00 35.11 C ATOM 660 CG ARG A 43 3.682 -10.118 8.568 1.00 32.12 C ATOM 661 CD ARG A 43 3.874 -9.261 9.801 1.00 42.44 C ATOM 662 NE ARG A 43 3.462 -9.973 11.012 1.00 22.42 N ATOM 663 CZ ARG A 43 3.288 -9.413 12.211 1.00 1.24 C ATOM 664 NH1 ARG A 43 3.484 -8.100 12.383 1.00 2.22 N ATOM 665 NH2 ARG A 43 2.910 -10.168 13.238 1.00 4.21 N ATOM 0 H ARG A 43 4.459 -8.442 5.104 1.00 52.25 H new ATOM 0 HA ARG A 43 4.494 -11.141 6.114 1.00 3.14 H new ATOM 0 HB2 ARG A 43 5.138 -9.100 7.403 1.00 35.11 H new ATOM 0 HB3 ARG A 43 3.507 -8.482 7.224 1.00 35.11 H new ATOM 0 HG2 ARG A 43 2.636 -10.413 8.491 1.00 32.12 H new ATOM 0 HG3 ARG A 43 4.265 -11.033 8.668 1.00 32.12 H new ATOM 0 HD2 ARG A 43 4.921 -8.971 9.886 1.00 42.44 H new ATOM 0 HD3 ARG A 43 3.296 -8.342 9.702 1.00 42.44 H new ATOM 0 HE ARG A 43 3.295 -10.976 10.933 1.00 22.42 H new ATOM 0 HH11 ARG A 43 3.769 -7.519 11.594 1.00 2.22 H new ATOM 0 HH12 ARG A 43 3.349 -7.680 13.303 1.00 2.22 H new ATOM 0 HH21 ARG A 43 2.755 -11.168 13.106 1.00 4.21 H new ATOM 0 HH22 ARG A 43 2.775 -9.748 14.157 1.00 4.21 H new ATOM 679 N GLY A 44 1.804 -9.931 4.826 1.00 14.41 N ATOM 680 CA GLY A 44 0.424 -10.235 4.480 1.00 63.31 C ATOM 681 C GLY A 44 -0.582 -9.343 5.187 1.00 42.21 C ATOM 682 O GLY A 44 -1.796 -9.549 5.069 1.00 13.11 O ATOM 0 H GLY A 44 2.226 -9.185 4.272 1.00 14.41 H new ATOM 0 HA2 GLY A 44 0.296 -10.133 3.402 1.00 63.31 H new ATOM 0 HA3 GLY A 44 0.215 -11.275 4.729 1.00 63.31 H new ATOM 686 N LEU A 45 -0.095 -8.358 5.908 1.00 3.14 N ATOM 687 CA LEU A 45 -0.970 -7.471 6.657 1.00 52.53 C ATOM 688 C LEU A 45 -1.208 -6.185 5.931 1.00 13.13 C ATOM 689 O LEU A 45 -0.350 -5.704 5.167 1.00 10.21 O ATOM 690 CB LEU A 45 -0.420 -7.193 8.045 1.00 12.13 C ATOM 691 CG LEU A 45 -0.254 -8.409 8.943 1.00 12.24 C ATOM 692 CD1 LEU A 45 0.282 -7.995 10.283 1.00 21.42 C ATOM 693 CD2 LEU A 45 -1.568 -9.147 9.108 1.00 32.43 C ATOM 0 H LEU A 45 0.899 -8.148 5.994 1.00 3.14 H new ATOM 0 HA LEU A 45 -1.926 -7.985 6.760 1.00 52.53 H new ATOM 0 HB2 LEU A 45 0.549 -6.706 7.941 1.00 12.13 H new ATOM 0 HB3 LEU A 45 -1.081 -6.484 8.543 1.00 12.13 H new ATOM 0 HG LEU A 45 0.458 -9.086 8.471 1.00 12.24 H new ATOM 0 HD11 LEU A 45 0.396 -8.874 10.917 1.00 21.42 H new ATOM 0 HD12 LEU A 45 1.251 -7.512 10.154 1.00 21.42 H new ATOM 0 HD13 LEU A 45 -0.411 -7.297 10.752 1.00 21.42 H new ATOM 0 HD21 LEU A 45 -1.421 -10.012 9.755 1.00 32.43 H new ATOM 0 HD22 LEU A 45 -2.306 -8.481 9.555 1.00 32.43 H new ATOM 0 HD23 LEU A 45 -1.924 -9.479 8.133 1.00 32.43 H new ATOM 705 N LYS A 46 -2.344 -5.630 6.203 1.00 44.01 N ATOM 706 CA LYS A 46 -2.819 -4.422 5.582 1.00 23.22 C ATOM 707 C LYS A 46 -2.455 -3.212 6.395 1.00 10.33 C ATOM 708 O LYS A 46 -2.794 -3.109 7.579 1.00 35.24 O ATOM 709 CB LYS A 46 -4.318 -4.497 5.484 1.00 53.33 C ATOM 710 CG LYS A 46 -4.835 -5.522 4.524 1.00 33.25 C ATOM 711 CD LYS A 46 -6.253 -5.834 4.859 1.00 64.52 C ATOM 712 CE LYS A 46 -6.933 -6.622 3.783 1.00 32.43 C ATOM 713 NZ LYS A 46 -8.299 -7.015 4.183 1.00 44.32 N ATOM 0 H LYS A 46 -2.995 -6.014 6.888 1.00 44.01 H new ATOM 0 HA LYS A 46 -2.359 -4.331 4.598 1.00 23.22 H new ATOM 0 HB2 LYS A 46 -4.722 -4.710 6.474 1.00 53.33 H new ATOM 0 HB3 LYS A 46 -4.698 -3.519 5.188 1.00 53.33 H new ATOM 0 HG2 LYS A 46 -4.763 -5.150 3.502 1.00 33.25 H new ATOM 0 HG3 LYS A 46 -4.229 -6.426 4.577 1.00 33.25 H new ATOM 0 HD2 LYS A 46 -6.288 -6.394 5.793 1.00 64.52 H new ATOM 0 HD3 LYS A 46 -6.798 -4.904 5.024 1.00 64.52 H new ATOM 0 HE2 LYS A 46 -6.976 -6.030 2.869 1.00 32.43 H new ATOM 0 HE3 LYS A 46 -6.348 -7.514 3.558 1.00 32.43 H new ATOM 0 HZ1 LYS A 46 -8.742 -7.559 3.416 1.00 44.32 H new ATOM 0 HZ2 LYS A 46 -8.254 -7.600 5.042 1.00 44.32 H new ATOM 0 HZ3 LYS A 46 -8.864 -6.163 4.374 1.00 44.32 H new ATOM 727 N VAL A 47 -1.761 -2.329 5.780 1.00 64.45 N ATOM 728 CA VAL A 47 -1.420 -1.063 6.378 1.00 73.51 C ATOM 729 C VAL A 47 -2.135 0.021 5.581 1.00 10.54 C ATOM 730 O VAL A 47 -2.304 -0.118 4.390 1.00 33.51 O ATOM 731 CB VAL A 47 0.120 -0.821 6.359 1.00 12.14 C ATOM 732 CG1 VAL A 47 0.492 0.493 7.040 1.00 33.04 C ATOM 733 CG2 VAL A 47 0.847 -1.983 7.016 1.00 60.43 C ATOM 0 H VAL A 47 -1.402 -2.452 4.833 1.00 64.45 H new ATOM 0 HA VAL A 47 -1.730 -1.050 7.423 1.00 73.51 H new ATOM 0 HB VAL A 47 0.431 -0.752 5.317 1.00 12.14 H new ATOM 0 HG11 VAL A 47 1.573 0.627 7.007 1.00 33.04 H new ATOM 0 HG12 VAL A 47 0.008 1.321 6.522 1.00 33.04 H new ATOM 0 HG13 VAL A 47 0.161 0.471 8.078 1.00 33.04 H new ATOM 0 HG21 VAL A 47 1.921 -1.799 6.995 1.00 60.43 H new ATOM 0 HG22 VAL A 47 0.516 -2.081 8.050 1.00 60.43 H new ATOM 0 HG23 VAL A 47 0.626 -2.903 6.475 1.00 60.43 H new ATOM 743 N CYS A 48 -2.534 1.086 6.211 1.00 3.35 N ATOM 744 CA CYS A 48 -3.257 2.118 5.503 1.00 21.42 C ATOM 745 C CYS A 48 -2.486 3.400 5.655 1.00 12.12 C ATOM 746 O CYS A 48 -2.223 3.830 6.772 1.00 73.31 O ATOM 747 CB CYS A 48 -4.623 2.277 6.154 1.00 32.23 C ATOM 748 SG CYS A 48 -5.522 0.709 6.354 1.00 72.15 S ATOM 0 H CYS A 48 -2.377 1.269 7.202 1.00 3.35 H new ATOM 0 HA CYS A 48 -3.376 1.867 4.449 1.00 21.42 H new ATOM 0 HB2 CYS A 48 -4.498 2.742 7.132 1.00 32.23 H new ATOM 0 HB3 CYS A 48 -5.226 2.957 5.552 1.00 32.23 H new ATOM 0 HG CYS A 48 -6.671 0.937 6.917 1.00 72.15 H new ATOM 753 N ALA A 49 -2.159 4.027 4.561 1.00 10.51 N ATOM 754 CA ALA A 49 -1.297 5.177 4.593 1.00 72.01 C ATOM 755 C ALA A 49 -1.822 6.312 3.738 1.00 13.11 C ATOM 756 O ALA A 49 -2.552 6.092 2.760 1.00 71.04 O ATOM 757 CB ALA A 49 0.100 4.781 4.166 1.00 44.30 C ATOM 0 H ALA A 49 -2.478 3.760 3.630 1.00 10.51 H new ATOM 0 HA ALA A 49 -1.270 5.546 5.618 1.00 72.01 H new ATOM 0 HB1 ALA A 49 0.750 5.656 4.192 1.00 44.30 H new ATOM 0 HB2 ALA A 49 0.487 4.021 4.846 1.00 44.30 H new ATOM 0 HB3 ALA A 49 0.071 4.380 3.153 1.00 44.30 H new ATOM 763 N ASP A 50 -1.474 7.516 4.128 1.00 32.20 N ATOM 764 CA ASP A 50 -1.883 8.723 3.428 1.00 53.42 C ATOM 765 C ASP A 50 -1.065 8.916 2.158 1.00 12.53 C ATOM 766 O ASP A 50 0.158 8.858 2.193 1.00 33.50 O ATOM 767 CB ASP A 50 -1.733 9.937 4.341 1.00 14.31 C ATOM 768 CG ASP A 50 -2.083 11.230 3.650 1.00 12.21 C ATOM 769 OD1 ASP A 50 -3.273 11.526 3.494 1.00 13.21 O ATOM 770 OD2 ASP A 50 -1.170 11.978 3.276 1.00 3.01 O ATOM 0 H ASP A 50 -0.893 7.693 4.948 1.00 32.20 H new ATOM 0 HA ASP A 50 -2.931 8.618 3.147 1.00 53.42 H new ATOM 0 HB2 ASP A 50 -2.373 9.811 5.214 1.00 14.31 H new ATOM 0 HB3 ASP A 50 -0.706 9.990 4.703 1.00 14.31 H new ATOM 775 N PRO A 51 -1.735 9.148 1.016 1.00 11.12 N ATOM 776 CA PRO A 51 -1.069 9.308 -0.286 1.00 34.21 C ATOM 777 C PRO A 51 -0.113 10.508 -0.347 1.00 20.35 C ATOM 778 O PRO A 51 0.827 10.524 -1.146 1.00 42.31 O ATOM 779 CB PRO A 51 -2.233 9.484 -1.275 1.00 43.01 C ATOM 780 CG PRO A 51 -3.396 9.896 -0.441 1.00 3.30 C ATOM 781 CD PRO A 51 -3.202 9.262 0.898 1.00 62.44 C ATOM 0 HA PRO A 51 -0.431 8.452 -0.506 1.00 34.21 H new ATOM 0 HB2 PRO A 51 -2.000 10.239 -2.026 1.00 43.01 H new ATOM 0 HB3 PRO A 51 -2.440 8.556 -1.808 1.00 43.01 H new ATOM 0 HG2 PRO A 51 -3.445 10.981 -0.353 1.00 3.30 H new ATOM 0 HG3 PRO A 51 -4.333 9.570 -0.893 1.00 3.30 H new ATOM 0 HD2 PRO A 51 -3.623 9.873 1.696 1.00 62.44 H new ATOM 0 HD3 PRO A 51 -3.686 8.287 0.954 1.00 62.44 H new ATOM 789 N GLN A 52 -0.334 11.492 0.511 1.00 14.05 N ATOM 790 CA GLN A 52 0.481 12.669 0.537 1.00 61.53 C ATOM 791 C GLN A 52 1.678 12.486 1.451 1.00 63.13 C ATOM 792 O GLN A 52 2.512 13.379 1.567 1.00 24.13 O ATOM 793 CB GLN A 52 -0.322 13.905 0.957 1.00 64.24 C ATOM 794 CG GLN A 52 -1.319 14.455 -0.071 1.00 0.15 C ATOM 795 CD GLN A 52 -2.373 13.476 -0.545 1.00 53.23 C ATOM 796 OE1 GLN A 52 -2.184 12.782 -1.539 1.00 14.11 O ATOM 797 NE2 GLN A 52 -3.474 13.408 0.154 1.00 0.12 N ATOM 0 H GLN A 52 -1.084 11.485 1.202 1.00 14.05 H new ATOM 0 HA GLN A 52 0.841 12.830 -0.479 1.00 61.53 H new ATOM 0 HB2 GLN A 52 -0.870 13.663 1.868 1.00 64.24 H new ATOM 0 HB3 GLN A 52 0.381 14.699 1.209 1.00 64.24 H new ATOM 0 HG2 GLN A 52 -1.820 15.321 0.362 1.00 0.15 H new ATOM 0 HG3 GLN A 52 -0.762 14.810 -0.938 1.00 0.15 H new ATOM 0 HE21 GLN A 52 -3.594 14.001 0.975 1.00 0.12 H new ATOM 0 HE22 GLN A 52 -4.213 12.761 -0.121 1.00 0.12 H new ATOM 806 N ALA A 53 1.774 11.339 2.090 1.00 42.04 N ATOM 807 CA ALA A 53 2.910 11.051 2.928 1.00 3.44 C ATOM 808 C ALA A 53 4.103 10.769 2.056 1.00 12.24 C ATOM 809 O ALA A 53 4.037 9.936 1.160 1.00 51.23 O ATOM 810 CB ALA A 53 2.622 9.895 3.869 1.00 34.13 C ATOM 0 H ALA A 53 1.078 10.594 2.043 1.00 42.04 H new ATOM 0 HA ALA A 53 3.124 11.917 3.554 1.00 3.44 H new ATOM 0 HB1 ALA A 53 3.498 9.702 4.488 1.00 34.13 H new ATOM 0 HB2 ALA A 53 1.776 10.148 4.508 1.00 34.13 H new ATOM 0 HB3 ALA A 53 2.385 9.004 3.288 1.00 34.13 H new ATOM 816 N THR A 54 5.182 11.471 2.311 1.00 21.11 N ATOM 817 CA THR A 54 6.397 11.396 1.514 1.00 21.02 C ATOM 818 C THR A 54 6.920 9.959 1.381 1.00 14.34 C ATOM 819 O THR A 54 7.420 9.565 0.320 1.00 70.03 O ATOM 820 CB THR A 54 7.479 12.293 2.140 1.00 21.32 C ATOM 821 OG1 THR A 54 6.917 13.595 2.361 1.00 51.53 O ATOM 822 CG2 THR A 54 8.686 12.416 1.215 1.00 72.31 C ATOM 0 H THR A 54 5.247 12.124 3.092 1.00 21.11 H new ATOM 0 HA THR A 54 6.155 11.745 0.510 1.00 21.02 H new ATOM 0 HB THR A 54 7.811 11.851 3.079 1.00 21.32 H new ATOM 0 HG1 THR A 54 7.594 14.180 2.762 1.00 51.53 H new ATOM 0 HG21 THR A 54 9.437 13.055 1.680 1.00 72.31 H new ATOM 0 HG22 THR A 54 9.110 11.428 1.037 1.00 72.31 H new ATOM 0 HG23 THR A 54 8.374 12.853 0.266 1.00 72.31 H new ATOM 830 N TRP A 55 6.754 9.165 2.422 1.00 31.51 N ATOM 831 CA TRP A 55 7.274 7.805 2.372 1.00 31.31 C ATOM 832 C TRP A 55 6.402 6.948 1.468 1.00 14.14 C ATOM 833 O TRP A 55 6.879 6.032 0.793 1.00 61.11 O ATOM 834 CB TRP A 55 7.422 7.184 3.767 1.00 64.11 C ATOM 835 CG TRP A 55 6.153 6.906 4.485 1.00 11.21 C ATOM 836 CD1 TRP A 55 5.373 7.788 5.126 1.00 41.41 C ATOM 837 CD2 TRP A 55 5.541 5.636 4.648 1.00 2.31 C ATOM 838 NE1 TRP A 55 4.305 7.161 5.682 1.00 73.24 N ATOM 839 CE2 TRP A 55 4.382 5.834 5.401 1.00 74.30 C ATOM 840 CE3 TRP A 55 5.864 4.358 4.227 1.00 44.31 C ATOM 841 CZ2 TRP A 55 3.539 4.808 5.745 1.00 4.03 C ATOM 842 CZ3 TRP A 55 5.023 3.319 4.564 1.00 53.53 C ATOM 843 CH2 TRP A 55 3.868 3.550 5.320 1.00 50.25 C ATOM 0 H TRP A 55 6.280 9.423 3.288 1.00 31.51 H new ATOM 0 HA TRP A 55 8.279 7.847 1.951 1.00 31.31 H new ATOM 0 HB2 TRP A 55 7.977 6.250 3.672 1.00 64.11 H new ATOM 0 HB3 TRP A 55 8.026 7.853 4.380 1.00 64.11 H new ATOM 0 HD1 TRP A 55 5.567 8.848 5.191 1.00 41.41 H new ATOM 0 HE1 TRP A 55 3.566 7.612 6.222 1.00 73.24 H new ATOM 0 HE3 TRP A 55 6.757 4.178 3.646 1.00 44.31 H new ATOM 0 HZ2 TRP A 55 2.649 4.987 6.330 1.00 4.03 H new ATOM 0 HZ3 TRP A 55 5.258 2.316 4.241 1.00 53.53 H new ATOM 0 HH2 TRP A 55 3.225 2.720 5.572 1.00 50.25 H new ATOM 854 N VAL A 56 5.136 7.289 1.438 1.00 15.15 N ATOM 855 CA VAL A 56 4.176 6.628 0.603 1.00 21.42 C ATOM 856 C VAL A 56 4.435 6.978 -0.815 1.00 23.33 C ATOM 857 O VAL A 56 4.504 6.107 -1.648 1.00 23.51 O ATOM 858 CB VAL A 56 2.725 7.013 0.984 1.00 11.04 C ATOM 859 CG1 VAL A 56 1.709 6.453 -0.003 1.00 61.24 C ATOM 860 CG2 VAL A 56 2.424 6.563 2.390 1.00 75.31 C ATOM 0 H VAL A 56 4.744 8.043 2.002 1.00 15.15 H new ATOM 0 HA VAL A 56 4.281 5.553 0.748 1.00 21.42 H new ATOM 0 HB VAL A 56 2.642 8.099 0.937 1.00 11.04 H new ATOM 0 HG11 VAL A 56 0.705 6.747 0.302 1.00 61.24 H new ATOM 0 HG12 VAL A 56 1.915 6.845 -0.999 1.00 61.24 H new ATOM 0 HG13 VAL A 56 1.779 5.365 -0.020 1.00 61.24 H new ATOM 0 HG21 VAL A 56 1.402 6.838 2.649 1.00 75.31 H new ATOM 0 HG22 VAL A 56 2.537 5.481 2.458 1.00 75.31 H new ATOM 0 HG23 VAL A 56 3.115 7.044 3.082 1.00 75.31 H new ATOM 870 N ARG A 57 4.627 8.263 -1.071 1.00 64.52 N ATOM 871 CA ARG A 57 4.869 8.760 -2.423 1.00 25.25 C ATOM 872 C ARG A 57 6.060 8.035 -3.034 1.00 22.24 C ATOM 873 O ARG A 57 6.066 7.724 -4.207 1.00 74.42 O ATOM 874 CB ARG A 57 5.178 10.254 -2.425 1.00 11.00 C ATOM 875 CG ARG A 57 4.174 11.138 -1.722 1.00 70.32 C ATOM 876 CD ARG A 57 4.615 12.588 -1.802 1.00 4.44 C ATOM 877 NE ARG A 57 3.824 13.470 -0.953 1.00 42.12 N ATOM 878 CZ ARG A 57 3.724 14.793 -1.106 1.00 41.03 C ATOM 879 NH1 ARG A 57 4.245 15.391 -2.169 1.00 52.11 N ATOM 880 NH2 ARG A 57 3.093 15.507 -0.194 1.00 73.10 N ATOM 0 H ARG A 57 4.620 8.989 -0.355 1.00 64.52 H new ATOM 0 HA ARG A 57 3.963 8.580 -3.001 1.00 25.25 H new ATOM 0 HB2 ARG A 57 6.153 10.404 -1.961 1.00 11.00 H new ATOM 0 HB3 ARG A 57 5.263 10.586 -3.460 1.00 11.00 H new ATOM 0 HG2 ARG A 57 3.192 11.022 -2.180 1.00 70.32 H new ATOM 0 HG3 ARG A 57 4.078 10.835 -0.679 1.00 70.32 H new ATOM 0 HD2 ARG A 57 5.664 12.660 -1.514 1.00 4.44 H new ATOM 0 HD3 ARG A 57 4.544 12.927 -2.835 1.00 4.44 H new ATOM 0 HE ARG A 57 3.307 13.044 -0.183 1.00 42.12 H new ATOM 0 HH11 ARG A 57 4.727 14.840 -2.879 1.00 52.11 H new ATOM 0 HH12 ARG A 57 4.163 16.402 -2.277 1.00 52.11 H new ATOM 0 HH21 ARG A 57 2.686 15.048 0.621 1.00 73.10 H new ATOM 0 HH22 ARG A 57 3.012 16.518 -0.304 1.00 73.10 H new ATOM 894 N ASP A 58 7.059 7.787 -2.224 1.00 60.33 N ATOM 895 CA ASP A 58 8.243 7.081 -2.686 1.00 34.22 C ATOM 896 C ASP A 58 7.941 5.610 -3.006 1.00 62.14 C ATOM 897 O ASP A 58 8.296 5.113 -4.073 1.00 60.42 O ATOM 898 CB ASP A 58 9.350 7.174 -1.638 1.00 2.24 C ATOM 899 CG ASP A 58 10.617 6.444 -2.038 1.00 63.42 C ATOM 900 OD1 ASP A 58 11.498 7.059 -2.699 1.00 34.32 O ATOM 901 OD2 ASP A 58 10.775 5.270 -1.674 1.00 13.21 O ATOM 0 H ASP A 58 7.083 8.060 -1.242 1.00 60.33 H new ATOM 0 HA ASP A 58 8.575 7.558 -3.608 1.00 34.22 H new ATOM 0 HB2 ASP A 58 9.585 8.223 -1.459 1.00 2.24 H new ATOM 0 HB3 ASP A 58 8.985 6.764 -0.696 1.00 2.24 H new ATOM 906 N CYS A 59 7.234 4.936 -2.120 1.00 52.53 N ATOM 907 CA CYS A 59 6.982 3.511 -2.292 1.00 52.31 C ATOM 908 C CYS A 59 5.879 3.215 -3.255 1.00 23.21 C ATOM 909 O CYS A 59 5.963 2.252 -4.031 1.00 13.34 O ATOM 910 CB CYS A 59 6.669 2.861 -0.994 1.00 25.31 C ATOM 911 SG CYS A 59 8.026 2.903 0.190 1.00 72.15 S ATOM 0 H CYS A 59 6.825 5.344 -1.279 1.00 52.53 H new ATOM 0 HA CYS A 59 7.905 3.104 -2.705 1.00 52.31 H new ATOM 0 HB2 CYS A 59 5.800 3.351 -0.554 1.00 25.31 H new ATOM 0 HB3 CYS A 59 6.391 1.823 -1.176 1.00 25.31 H new ATOM 916 N VAL A 60 4.850 4.029 -3.232 1.00 20.43 N ATOM 917 CA VAL A 60 3.712 3.825 -4.082 1.00 41.22 C ATOM 918 C VAL A 60 4.163 4.000 -5.531 1.00 21.02 C ATOM 919 O VAL A 60 3.626 3.414 -6.422 1.00 1.44 O ATOM 920 CB VAL A 60 2.529 4.800 -3.730 1.00 62.32 C ATOM 921 CG1 VAL A 60 2.778 6.201 -4.227 1.00 63.01 C ATOM 922 CG2 VAL A 60 1.202 4.292 -4.233 1.00 71.15 C ATOM 0 H VAL A 60 4.783 4.846 -2.625 1.00 20.43 H new ATOM 0 HA VAL A 60 3.326 2.817 -3.930 1.00 41.22 H new ATOM 0 HB VAL A 60 2.484 4.834 -2.641 1.00 62.32 H new ATOM 0 HG11 VAL A 60 1.934 6.837 -3.960 1.00 63.01 H new ATOM 0 HG12 VAL A 60 3.687 6.593 -3.770 1.00 63.01 H new ATOM 0 HG13 VAL A 60 2.894 6.187 -5.311 1.00 63.01 H new ATOM 0 HG21 VAL A 60 0.417 4.999 -3.966 1.00 71.15 H new ATOM 0 HG22 VAL A 60 1.241 4.185 -5.317 1.00 71.15 H new ATOM 0 HG23 VAL A 60 0.988 3.324 -3.780 1.00 71.15 H new ATOM 932 N ARG A 61 5.211 4.787 -5.723 1.00 13.22 N ATOM 933 CA ARG A 61 5.738 5.023 -7.064 1.00 61.15 C ATOM 934 C ARG A 61 6.774 3.963 -7.418 1.00 12.42 C ATOM 935 O ARG A 61 6.868 3.530 -8.563 1.00 44.10 O ATOM 936 CB ARG A 61 6.301 6.441 -7.229 1.00 5.11 C ATOM 937 CG ARG A 61 5.259 7.548 -7.060 1.00 64.11 C ATOM 938 CD ARG A 61 4.143 7.468 -8.089 1.00 61.20 C ATOM 939 NE ARG A 61 4.636 7.671 -9.451 1.00 2.41 N ATOM 940 CZ ARG A 61 3.915 7.498 -10.564 1.00 30.33 C ATOM 941 NH1 ARG A 61 2.672 7.035 -10.499 1.00 24.14 N ATOM 942 NH2 ARG A 61 4.451 7.764 -11.745 1.00 61.32 N ATOM 0 H ARG A 61 5.711 5.270 -4.977 1.00 13.22 H new ATOM 0 HA ARG A 61 4.907 4.942 -7.765 1.00 61.15 H new ATOM 0 HB2 ARG A 61 7.097 6.592 -6.500 1.00 5.11 H new ATOM 0 HB3 ARG A 61 6.752 6.529 -8.217 1.00 5.11 H new ATOM 0 HG2 ARG A 61 4.830 7.487 -6.060 1.00 64.11 H new ATOM 0 HG3 ARG A 61 5.750 8.518 -7.138 1.00 64.11 H new ATOM 0 HD2 ARG A 61 3.657 6.495 -8.021 1.00 61.20 H new ATOM 0 HD3 ARG A 61 3.386 8.219 -7.862 1.00 61.20 H new ATOM 0 HE ARG A 61 5.606 7.968 -9.561 1.00 2.41 H new ATOM 0 HH11 ARG A 61 2.259 6.808 -9.594 1.00 24.14 H new ATOM 0 HH12 ARG A 61 2.130 6.907 -11.354 1.00 24.14 H new ATOM 0 HH21 ARG A 61 5.412 8.100 -11.805 1.00 61.32 H new ATOM 0 HH22 ARG A 61 3.903 7.633 -12.595 1.00 61.32 H new ATOM 956 N SER A 62 7.526 3.527 -6.423 1.00 10.24 N ATOM 957 CA SER A 62 8.484 2.456 -6.603 1.00 74.40 C ATOM 958 C SER A 62 7.777 1.149 -7.031 1.00 55.45 C ATOM 959 O SER A 62 8.251 0.432 -7.929 1.00 42.22 O ATOM 960 CB SER A 62 9.330 2.279 -5.324 1.00 44.01 C ATOM 961 OG SER A 62 10.135 3.439 -5.095 1.00 43.05 O ATOM 0 H SER A 62 7.489 3.903 -5.476 1.00 10.24 H new ATOM 0 HA SER A 62 9.166 2.719 -7.411 1.00 74.40 H new ATOM 0 HB2 SER A 62 8.676 2.107 -4.469 1.00 44.01 H new ATOM 0 HB3 SER A 62 9.967 1.400 -5.420 1.00 44.01 H new ATOM 0 HG SER A 62 9.610 4.112 -4.613 1.00 43.05 H new ATOM 967 N MET A 63 6.646 0.853 -6.394 1.00 63.51 N ATOM 968 CA MET A 63 5.822 -0.303 -6.755 1.00 3.52 C ATOM 969 C MET A 63 5.013 -0.049 -8.024 1.00 3.22 C ATOM 970 O MET A 63 4.707 -0.978 -8.774 1.00 13.40 O ATOM 971 CB MET A 63 4.927 -0.741 -5.607 1.00 75.12 C ATOM 972 CG MET A 63 5.701 -1.232 -4.405 1.00 55.31 C ATOM 973 SD MET A 63 6.759 -2.640 -4.803 1.00 45.51 S ATOM 974 CE MET A 63 7.551 -2.921 -3.225 1.00 3.02 C ATOM 0 H MET A 63 6.275 1.402 -5.618 1.00 63.51 H new ATOM 0 HA MET A 63 6.507 -1.125 -6.965 1.00 3.52 H new ATOM 0 HB2 MET A 63 4.295 0.095 -5.308 1.00 75.12 H new ATOM 0 HB3 MET A 63 4.264 -1.534 -5.953 1.00 75.12 H new ATOM 0 HG2 MET A 63 6.313 -0.420 -4.012 1.00 55.31 H new ATOM 0 HG3 MET A 63 5.003 -1.515 -3.617 1.00 55.31 H new ATOM 0 HE1 MET A 63 8.633 -2.901 -3.353 1.00 3.02 H new ATOM 0 HE2 MET A 63 7.254 -2.140 -2.525 1.00 3.02 H new ATOM 0 HE3 MET A 63 7.249 -3.893 -2.834 1.00 3.02 H new ATOM 984 N ASP A 64 4.657 1.215 -8.237 1.00 64.44 N ATOM 985 CA ASP A 64 3.914 1.672 -9.444 1.00 71.44 C ATOM 986 C ASP A 64 4.656 1.277 -10.705 1.00 1.40 C ATOM 987 O ASP A 64 4.069 0.777 -11.659 1.00 61.02 O ATOM 988 CB ASP A 64 3.762 3.197 -9.402 1.00 42.24 C ATOM 989 CG ASP A 64 3.133 3.797 -10.629 1.00 20.42 C ATOM 990 OD1 ASP A 64 1.901 3.859 -10.703 1.00 74.14 O ATOM 991 OD2 ASP A 64 3.885 4.239 -11.524 1.00 1.10 O ATOM 0 H ASP A 64 4.870 1.968 -7.583 1.00 64.44 H new ATOM 0 HA ASP A 64 2.931 1.200 -9.450 1.00 71.44 H new ATOM 0 HB2 ASP A 64 3.161 3.465 -8.533 1.00 42.24 H new ATOM 0 HB3 ASP A 64 4.746 3.643 -9.259 1.00 42.24 H new ATOM 996 N ARG A 65 5.960 1.474 -10.677 1.00 44.24 N ATOM 997 CA ARG A 65 6.828 1.121 -11.785 1.00 14.42 C ATOM 998 C ARG A 65 6.759 -0.372 -12.109 1.00 35.02 C ATOM 999 O ARG A 65 6.859 -0.761 -13.268 1.00 13.21 O ATOM 1000 CB ARG A 65 8.257 1.528 -11.477 1.00 43.24 C ATOM 1001 CG ARG A 65 8.434 3.016 -11.303 1.00 62.23 C ATOM 1002 CD ARG A 65 9.852 3.368 -10.922 1.00 62.13 C ATOM 1003 NE ARG A 65 10.835 2.920 -11.920 1.00 54.41 N ATOM 1004 CZ ARG A 65 12.104 3.338 -11.959 1.00 5.44 C ATOM 1005 NH1 ARG A 65 12.538 4.227 -11.070 1.00 35.01 N ATOM 1006 NH2 ARG A 65 12.936 2.871 -12.891 1.00 4.43 N ATOM 0 H ARG A 65 6.450 1.885 -9.882 1.00 44.24 H new ATOM 0 HA ARG A 65 6.480 1.663 -12.665 1.00 14.42 H new ATOM 0 HB2 ARG A 65 8.583 1.023 -10.568 1.00 43.24 H new ATOM 0 HB3 ARG A 65 8.906 1.185 -12.283 1.00 43.24 H new ATOM 0 HG2 ARG A 65 8.169 3.525 -12.230 1.00 62.23 H new ATOM 0 HG3 ARG A 65 7.750 3.377 -10.534 1.00 62.23 H new ATOM 0 HD2 ARG A 65 9.933 4.448 -10.797 1.00 62.13 H new ATOM 0 HD3 ARG A 65 10.088 2.917 -9.958 1.00 62.13 H new ATOM 0 HE ARG A 65 10.530 2.249 -12.625 1.00 54.41 H new ATOM 0 HH11 ARG A 65 11.903 4.589 -10.359 1.00 35.01 H new ATOM 0 HH12 ARG A 65 13.506 4.546 -11.099 1.00 35.01 H new ATOM 0 HH21 ARG A 65 12.605 2.193 -13.577 1.00 4.43 H new ATOM 0 HH22 ARG A 65 13.904 3.192 -12.918 1.00 4.43 H new