USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=13 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 140:sc= -2.64! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.38) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.023 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -30:sc= 0.39 USER MOD Single : A 41 THR OG1 : rot 40:sc= 0.81 USER MOD Single : A 42 LYS NZ :NH3+ 152:sc= 0.15 (180deg=0.0107) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 31:sc= 0.0185 USER MOD Single : A 52 GLN : amide:sc= -0.353 X(o=-0.35,f=-0.35) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl -164:sc= -0.122 (180deg=-0.984) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.608 6.749 8.391 1.00 10.02 N ATOM 171 CA LEU A 14 -4.426 6.924 7.608 1.00 71.15 C ATOM 172 C LEU A 14 -3.285 6.876 8.577 1.00 31.44 C ATOM 173 O LEU A 14 -3.088 7.803 9.375 1.00 31.40 O ATOM 174 CB LEU A 14 -4.472 8.226 6.792 1.00 33.33 C ATOM 175 CG LEU A 14 -5.531 8.254 5.671 1.00 52.01 C ATOM 176 CD1 LEU A 14 -5.616 9.616 5.023 1.00 73.34 C ATOM 177 CD2 LEU A 14 -5.217 7.209 4.612 1.00 14.11 C ATOM 0 HA LEU A 14 -4.318 6.141 6.857 1.00 71.15 H new ATOM 0 HB2 LEU A 14 -4.662 9.057 7.472 1.00 33.33 H new ATOM 0 HB3 LEU A 14 -3.491 8.394 6.349 1.00 33.33 H new ATOM 0 HG LEU A 14 -6.494 8.028 6.130 1.00 52.01 H new ATOM 0 HD11 LEU A 14 -6.372 9.599 4.238 1.00 73.34 H new ATOM 0 HD12 LEU A 14 -5.888 10.359 5.773 1.00 73.34 H new ATOM 0 HD13 LEU A 14 -4.649 9.874 4.590 1.00 73.34 H new ATOM 0 HD21 LEU A 14 -5.975 7.244 3.830 1.00 14.11 H new ATOM 0 HD22 LEU A 14 -4.238 7.413 4.178 1.00 14.11 H new ATOM 0 HD23 LEU A 14 -5.212 6.219 5.068 1.00 14.11 H new ATOM 189 N THR A 15 -2.582 5.771 8.552 1.00 41.32 N ATOM 190 CA THR A 15 -1.578 5.452 9.545 1.00 74.35 C ATOM 191 C THR A 15 -0.511 6.537 9.657 1.00 61.41 C ATOM 192 O THR A 15 -0.150 7.188 8.671 1.00 30.41 O ATOM 193 CB THR A 15 -0.919 4.062 9.284 1.00 24.42 C ATOM 194 OG1 THR A 15 -0.199 3.654 10.444 1.00 61.11 O ATOM 195 CG2 THR A 15 0.062 4.115 8.107 1.00 62.32 C ATOM 0 H THR A 15 -2.690 5.056 7.833 1.00 41.32 H new ATOM 0 HA THR A 15 -2.102 5.402 10.499 1.00 74.35 H new ATOM 0 HB THR A 15 -1.716 3.357 9.048 1.00 24.42 H new ATOM 0 HG1 THR A 15 -0.331 2.694 10.590 1.00 61.11 H new ATOM 0 HG21 THR A 15 0.501 3.129 7.955 1.00 62.32 H new ATOM 0 HG22 THR A 15 -0.468 4.419 7.205 1.00 62.32 H new ATOM 0 HG23 THR A 15 0.852 4.835 8.324 1.00 62.32 H new ATOM 203 N THR A 16 -0.039 6.749 10.850 1.00 15.30 N ATOM 204 CA THR A 16 0.963 7.742 11.085 1.00 3.11 C ATOM 205 C THR A 16 2.347 7.121 11.169 1.00 41.44 C ATOM 206 O THR A 16 3.333 7.811 11.418 1.00 74.51 O ATOM 207 CB THR A 16 0.648 8.582 12.340 1.00 23.52 C ATOM 208 OG1 THR A 16 0.380 7.712 13.450 1.00 12.31 O ATOM 209 CG2 THR A 16 -0.554 9.491 12.102 1.00 24.15 C ATOM 0 H THR A 16 -0.337 6.241 11.683 1.00 15.30 H new ATOM 0 HA THR A 16 0.956 8.419 10.231 1.00 3.11 H new ATOM 0 HB THR A 16 1.514 9.206 12.561 1.00 23.52 H new ATOM 0 HG1 THR A 16 0.182 8.249 14.246 1.00 12.31 H new ATOM 0 HG21 THR A 16 -0.755 10.072 13.002 1.00 24.15 H new ATOM 0 HG22 THR A 16 -0.341 10.167 11.274 1.00 24.15 H new ATOM 0 HG23 THR A 16 -1.427 8.884 11.860 1.00 24.15 H new ATOM 217 N GLN A 17 2.426 5.821 10.953 1.00 20.14 N ATOM 218 CA GLN A 17 3.710 5.166 10.904 1.00 75.23 C ATOM 219 C GLN A 17 4.172 5.126 9.462 1.00 32.43 C ATOM 220 O GLN A 17 3.469 5.613 8.569 1.00 21.51 O ATOM 221 CB GLN A 17 3.662 3.743 11.487 1.00 13.31 C ATOM 222 CG GLN A 17 2.712 2.802 10.771 1.00 24.12 C ATOM 223 CD GLN A 17 2.789 1.384 11.285 1.00 33.20 C ATOM 224 OE1 GLN A 17 3.104 1.143 12.446 1.00 72.43 O ATOM 225 NE2 GLN A 17 2.500 0.440 10.431 1.00 4.21 N ATOM 0 H GLN A 17 1.623 5.208 10.811 1.00 20.14 H new ATOM 0 HA GLN A 17 4.411 5.732 11.517 1.00 75.23 H new ATOM 0 HB2 GLN A 17 4.665 3.318 11.458 1.00 13.31 H new ATOM 0 HB3 GLN A 17 3.372 3.803 12.536 1.00 13.31 H new ATOM 0 HG2 GLN A 17 1.692 3.169 10.884 1.00 24.12 H new ATOM 0 HG3 GLN A 17 2.937 2.809 9.705 1.00 24.12 H new ATOM 0 HE21 GLN A 17 2.242 0.680 9.474 1.00 4.21 H new ATOM 0 HE22 GLN A 17 2.532 -0.537 10.721 1.00 4.21 H new ATOM 234 N ARG A 18 5.327 4.581 9.229 1.00 21.45 N ATOM 235 CA ARG A 18 5.831 4.451 7.898 1.00 31.00 C ATOM 236 C ARG A 18 6.251 3.025 7.645 1.00 22.20 C ATOM 237 O ARG A 18 6.521 2.273 8.590 1.00 72.44 O ATOM 238 CB ARG A 18 7.023 5.355 7.677 1.00 1.22 C ATOM 239 CG ARG A 18 6.729 6.816 7.852 1.00 45.24 C ATOM 240 CD ARG A 18 7.891 7.634 7.380 1.00 10.42 C ATOM 241 NE ARG A 18 9.107 7.359 8.157 1.00 63.11 N ATOM 242 CZ ARG A 18 10.345 7.762 7.841 1.00 22.14 C ATOM 243 NH1 ARG A 18 10.554 8.522 6.767 1.00 50.21 N ATOM 244 NH2 ARG A 18 11.363 7.420 8.612 1.00 25.23 N ATOM 0 H ARG A 18 5.944 4.215 9.954 1.00 21.45 H new ATOM 0 HA ARG A 18 5.035 4.737 7.210 1.00 31.00 H new ATOM 0 HB2 ARG A 18 7.814 5.070 8.370 1.00 1.22 H new ATOM 0 HB3 ARG A 18 7.407 5.191 6.670 1.00 1.22 H new ATOM 0 HG2 ARG A 18 5.834 7.085 7.292 1.00 45.24 H new ATOM 0 HG3 ARG A 18 6.525 7.031 8.901 1.00 45.24 H new ATOM 0 HD2 ARG A 18 8.078 7.425 6.327 1.00 10.42 H new ATOM 0 HD3 ARG A 18 7.644 8.693 7.455 1.00 10.42 H new ATOM 0 HE ARG A 18 8.999 6.813 9.012 1.00 63.11 H new ATOM 0 HH11 ARG A 18 9.769 8.801 6.179 1.00 50.21 H new ATOM 0 HH12 ARG A 18 11.499 8.825 6.533 1.00 50.21 H new ATOM 0 HH21 ARG A 18 11.204 6.851 9.444 1.00 25.23 H new ATOM 0 HH22 ARG A 18 12.307 7.725 8.375 1.00 25.23 H new ATOM 258 N LEU A 19 6.277 2.641 6.399 1.00 63.24 N ATOM 259 CA LEU A 19 6.740 1.338 5.995 1.00 44.00 C ATOM 260 C LEU A 19 7.703 1.491 4.836 1.00 71.13 C ATOM 261 O LEU A 19 7.362 2.078 3.811 1.00 31.05 O ATOM 262 CB LEU A 19 5.605 0.347 5.596 1.00 72.42 C ATOM 263 CG LEU A 19 4.623 -0.131 6.685 1.00 50.30 C ATOM 264 CD1 LEU A 19 3.666 0.966 7.123 1.00 32.11 C ATOM 265 CD2 LEU A 19 3.865 -1.354 6.211 1.00 43.13 C ATOM 0 H LEU A 19 5.974 3.230 5.624 1.00 63.24 H new ATOM 0 HA LEU A 19 7.227 0.903 6.867 1.00 44.00 H new ATOM 0 HB2 LEU A 19 5.019 0.816 4.806 1.00 72.42 H new ATOM 0 HB3 LEU A 19 6.074 -0.536 5.163 1.00 72.42 H new ATOM 0 HG LEU A 19 5.214 -0.400 7.561 1.00 50.30 H new ATOM 0 HD11 LEU A 19 2.996 0.579 7.891 1.00 32.11 H new ATOM 0 HD12 LEU A 19 4.234 1.805 7.526 1.00 32.11 H new ATOM 0 HD13 LEU A 19 3.081 1.302 6.267 1.00 32.11 H new ATOM 0 HD21 LEU A 19 3.176 -1.680 6.990 1.00 43.13 H new ATOM 0 HD22 LEU A 19 3.303 -1.107 5.310 1.00 43.13 H new ATOM 0 HD23 LEU A 19 4.570 -2.156 5.991 1.00 43.13 H new ATOM 277 N PRO A 20 8.919 1.006 5.003 1.00 3.14 N ATOM 278 CA PRO A 20 9.940 1.054 3.960 1.00 14.12 C ATOM 279 C PRO A 20 9.662 0.048 2.860 1.00 31.40 C ATOM 280 O PRO A 20 8.983 -0.962 3.080 1.00 74.10 O ATOM 281 CB PRO A 20 11.214 0.704 4.712 1.00 30.33 C ATOM 282 CG PRO A 20 10.764 -0.131 5.856 1.00 61.02 C ATOM 283 CD PRO A 20 9.412 0.379 6.237 1.00 32.45 C ATOM 0 HA PRO A 20 9.986 2.019 3.456 1.00 14.12 H new ATOM 0 HB2 PRO A 20 11.912 0.160 4.076 1.00 30.33 H new ATOM 0 HB3 PRO A 20 11.729 1.601 5.056 1.00 30.33 H new ATOM 0 HG2 PRO A 20 10.718 -1.183 5.576 1.00 61.02 H new ATOM 0 HG3 PRO A 20 11.459 -0.053 6.692 1.00 61.02 H new ATOM 0 HD2 PRO A 20 8.757 -0.428 6.566 1.00 32.45 H new ATOM 0 HD3 PRO A 20 9.470 1.096 7.056 1.00 32.45 H new ATOM 291 N CYS A 21 10.206 0.307 1.699 1.00 52.14 N ATOM 292 CA CYS A 21 9.963 -0.498 0.509 1.00 5.52 C ATOM 293 C CYS A 21 10.386 -1.962 0.629 1.00 43.24 C ATOM 294 O CYS A 21 9.923 -2.805 -0.135 1.00 65.14 O ATOM 295 CB CYS A 21 10.581 0.148 -0.709 1.00 14.54 C ATOM 296 SG CYS A 21 9.829 1.741 -1.143 1.00 71.23 S ATOM 0 H CYS A 21 10.840 1.091 1.542 1.00 52.14 H new ATOM 0 HA CYS A 21 8.879 -0.526 0.396 1.00 5.52 H new ATOM 0 HB2 CYS A 21 11.646 0.294 -0.532 1.00 14.54 H new ATOM 0 HB3 CYS A 21 10.489 -0.531 -1.557 1.00 14.54 H new ATOM 301 N SER A 22 11.242 -2.274 1.577 1.00 62.34 N ATOM 302 CA SER A 22 11.645 -3.647 1.783 1.00 51.44 C ATOM 303 C SER A 22 10.522 -4.411 2.509 1.00 33.40 C ATOM 304 O SER A 22 10.433 -5.628 2.437 1.00 42.22 O ATOM 305 CB SER A 22 12.960 -3.701 2.577 1.00 55.52 C ATOM 306 OG SER A 22 13.464 -5.025 2.697 1.00 10.51 O ATOM 0 H SER A 22 11.670 -1.601 2.213 1.00 62.34 H new ATOM 0 HA SER A 22 11.819 -4.124 0.819 1.00 51.44 H new ATOM 0 HB2 SER A 22 13.704 -3.074 2.086 1.00 55.52 H new ATOM 0 HB3 SER A 22 12.799 -3.284 3.571 1.00 55.52 H new ATOM 0 HG SER A 22 14.301 -5.012 3.207 1.00 10.51 H new ATOM 312 N ARG A 23 9.647 -3.667 3.174 1.00 22.44 N ATOM 313 CA ARG A 23 8.532 -4.245 3.908 1.00 54.54 C ATOM 314 C ARG A 23 7.232 -4.093 3.131 1.00 62.53 C ATOM 315 O ARG A 23 6.197 -4.685 3.492 1.00 44.13 O ATOM 316 CB ARG A 23 8.411 -3.601 5.284 1.00 63.13 C ATOM 317 CG ARG A 23 9.574 -3.911 6.218 1.00 34.25 C ATOM 318 CD ARG A 23 9.440 -3.156 7.523 1.00 72.41 C ATOM 319 NE ARG A 23 8.148 -3.396 8.157 1.00 4.32 N ATOM 320 CZ ARG A 23 7.589 -2.626 9.092 1.00 5.21 C ATOM 321 NH1 ARG A 23 8.230 -1.564 9.553 1.00 51.23 N ATOM 322 NH2 ARG A 23 6.389 -2.926 9.568 1.00 15.14 N ATOM 0 H ARG A 23 9.691 -2.649 3.219 1.00 22.44 H new ATOM 0 HA ARG A 23 8.725 -5.310 4.038 1.00 54.54 H new ATOM 0 HB2 ARG A 23 8.334 -2.521 5.163 1.00 63.13 H new ATOM 0 HB3 ARG A 23 7.485 -3.936 5.750 1.00 63.13 H new ATOM 0 HG2 ARG A 23 9.610 -4.982 6.416 1.00 34.25 H new ATOM 0 HG3 ARG A 23 10.514 -3.644 5.735 1.00 34.25 H new ATOM 0 HD2 ARG A 23 10.239 -3.457 8.201 1.00 72.41 H new ATOM 0 HD3 ARG A 23 9.562 -2.089 7.340 1.00 72.41 H new ATOM 0 HE ARG A 23 7.628 -4.222 7.860 1.00 4.32 H new ATOM 0 HH11 ARG A 23 9.156 -1.331 9.193 1.00 51.23 H new ATOM 0 HH12 ARG A 23 7.798 -0.978 10.268 1.00 51.23 H new ATOM 0 HH21 ARG A 23 5.892 -3.746 9.219 1.00 15.14 H new ATOM 0 HH22 ARG A 23 5.962 -2.337 10.283 1.00 15.14 H new ATOM 336 N ILE A 24 7.282 -3.294 2.082 1.00 62.40 N ATOM 337 CA ILE A 24 6.147 -3.094 1.202 1.00 33.45 C ATOM 338 C ILE A 24 6.037 -4.284 0.250 1.00 42.44 C ATOM 339 O ILE A 24 7.028 -4.687 -0.366 1.00 64.21 O ATOM 340 CB ILE A 24 6.277 -1.778 0.348 1.00 65.13 C ATOM 341 CG1 ILE A 24 6.262 -0.513 1.239 1.00 23.05 C ATOM 342 CG2 ILE A 24 5.157 -1.715 -0.687 1.00 30.02 C ATOM 343 CD1 ILE A 24 4.932 -0.191 1.875 1.00 72.53 C ATOM 0 H ILE A 24 8.112 -2.765 1.816 1.00 62.40 H new ATOM 0 HA ILE A 24 5.259 -3.004 1.827 1.00 33.45 H new ATOM 0 HB ILE A 24 7.239 -1.805 -0.164 1.00 65.13 H new ATOM 0 HG12 ILE A 24 7.004 -0.635 2.028 1.00 23.05 H new ATOM 0 HG13 ILE A 24 6.575 0.340 0.637 1.00 23.05 H new ATOM 0 HG21 ILE A 24 5.254 -0.801 -1.273 1.00 30.02 H new ATOM 0 HG22 ILE A 24 5.223 -2.579 -1.348 1.00 30.02 H new ATOM 0 HG23 ILE A 24 4.192 -1.719 -0.180 1.00 30.02 H new ATOM 0 HD11 ILE A 24 5.026 0.712 2.478 1.00 72.53 H new ATOM 0 HD12 ILE A 24 4.186 -0.031 1.097 1.00 72.53 H new ATOM 0 HD13 ILE A 24 4.622 -1.021 2.510 1.00 72.53 H new ATOM 355 N LYS A 25 4.859 -4.856 0.158 1.00 52.22 N ATOM 356 CA LYS A 25 4.617 -5.930 -0.767 1.00 45.54 C ATOM 357 C LYS A 25 3.936 -5.364 -2.001 1.00 51.34 C ATOM 358 O LYS A 25 4.474 -5.397 -3.099 1.00 11.43 O ATOM 359 CB LYS A 25 3.700 -6.949 -0.150 1.00 45.42 C ATOM 360 CG LYS A 25 3.531 -8.174 -1.015 1.00 24.33 C ATOM 361 CD LYS A 25 2.398 -9.055 -0.561 1.00 64.12 C ATOM 362 CE LYS A 25 2.602 -9.608 0.836 1.00 33.50 C ATOM 363 NZ LYS A 25 1.547 -10.582 1.197 1.00 25.22 N ATOM 0 H LYS A 25 4.050 -4.590 0.719 1.00 52.22 H new ATOM 0 HA LYS A 25 5.566 -6.401 -1.024 1.00 45.54 H new ATOM 0 HB2 LYS A 25 4.094 -7.246 0.822 1.00 45.42 H new ATOM 0 HB3 LYS A 25 2.725 -6.496 0.026 1.00 45.42 H new ATOM 0 HG2 LYS A 25 3.355 -7.865 -2.045 1.00 24.33 H new ATOM 0 HG3 LYS A 25 4.457 -8.749 -1.009 1.00 24.33 H new ATOM 0 HD2 LYS A 25 1.469 -8.486 -0.589 1.00 64.12 H new ATOM 0 HD3 LYS A 25 2.286 -9.883 -1.261 1.00 64.12 H new ATOM 0 HE2 LYS A 25 3.578 -10.089 0.898 1.00 33.50 H new ATOM 0 HE3 LYS A 25 2.603 -8.789 1.555 1.00 33.50 H new ATOM 0 HZ1 LYS A 25 1.719 -10.939 2.159 1.00 25.22 H new ATOM 0 HZ2 LYS A 25 0.618 -10.116 1.161 1.00 25.22 H new ATOM 0 HZ3 LYS A 25 1.563 -11.376 0.525 1.00 25.22 H new ATOM 377 N THR A 26 2.753 -4.840 -1.789 1.00 62.52 N ATOM 378 CA THR A 26 1.958 -4.265 -2.833 1.00 40.11 C ATOM 379 C THR A 26 1.107 -3.148 -2.234 1.00 53.24 C ATOM 380 O THR A 26 1.006 -3.039 -1.000 1.00 73.40 O ATOM 381 CB THR A 26 1.044 -5.333 -3.503 1.00 71.42 C ATOM 382 OG1 THR A 26 0.358 -4.769 -4.631 1.00 3.42 O ATOM 383 CG2 THR A 26 0.019 -5.883 -2.515 1.00 74.34 C ATOM 0 H THR A 26 2.314 -4.803 -0.869 1.00 62.52 H new ATOM 0 HA THR A 26 2.617 -3.868 -3.605 1.00 40.11 H new ATOM 0 HB THR A 26 1.684 -6.150 -3.835 1.00 71.42 H new ATOM 0 HG1 THR A 26 -0.211 -5.452 -5.043 1.00 3.42 H new ATOM 0 HG21 THR A 26 -0.604 -6.626 -3.013 1.00 74.34 H new ATOM 0 HG22 THR A 26 0.536 -6.347 -1.675 1.00 74.34 H new ATOM 0 HG23 THR A 26 -0.608 -5.069 -2.151 1.00 74.34 H new ATOM 391 N TYR A 27 0.524 -2.325 -3.073 1.00 24.42 N ATOM 392 CA TYR A 27 -0.312 -1.240 -2.620 1.00 43.33 C ATOM 393 C TYR A 27 -1.565 -1.189 -3.489 1.00 53.21 C ATOM 394 O TYR A 27 -1.575 -1.701 -4.618 1.00 30.14 O ATOM 395 CB TYR A 27 0.428 0.113 -2.719 1.00 34.11 C ATOM 396 CG TYR A 27 0.669 0.555 -4.124 1.00 2.14 C ATOM 397 CD1 TYR A 27 1.798 0.185 -4.819 1.00 12.42 C ATOM 398 CD2 TYR A 27 -0.261 1.344 -4.757 1.00 5.42 C ATOM 399 CE1 TYR A 27 1.983 0.603 -6.122 1.00 13.14 C ATOM 400 CE2 TYR A 27 -0.092 1.758 -6.032 1.00 62.52 C ATOM 401 CZ TYR A 27 1.030 1.389 -6.724 1.00 21.32 C ATOM 402 OH TYR A 27 1.203 1.811 -8.019 1.00 63.15 O ATOM 0 H TYR A 27 0.616 -2.389 -4.087 1.00 24.42 H new ATOM 0 HA TYR A 27 -0.573 -1.413 -1.576 1.00 43.33 H new ATOM 0 HB2 TYR A 27 -0.153 0.876 -2.201 1.00 34.11 H new ATOM 0 HB3 TYR A 27 1.384 0.035 -2.201 1.00 34.11 H new ATOM 0 HD1 TYR A 27 2.543 -0.435 -4.343 1.00 12.42 H new ATOM 0 HD2 TYR A 27 -1.150 1.641 -4.221 1.00 5.42 H new ATOM 0 HE1 TYR A 27 2.871 0.314 -6.665 1.00 13.14 H new ATOM 0 HE2 TYR A 27 -0.840 2.378 -6.504 1.00 62.52 H new ATOM 0 HH TYR A 27 0.436 2.357 -8.290 1.00 63.15 H new ATOM 412 N THR A 28 -2.584 -0.588 -2.977 1.00 72.54 N ATOM 413 CA THR A 28 -3.825 -0.400 -3.666 1.00 11.22 C ATOM 414 C THR A 28 -4.328 1.002 -3.328 1.00 70.02 C ATOM 415 O THR A 28 -4.553 1.306 -2.159 1.00 72.34 O ATOM 416 CB THR A 28 -4.865 -1.428 -3.184 1.00 42.21 C ATOM 417 OG1 THR A 28 -4.299 -2.754 -3.232 1.00 3.20 O ATOM 418 CG2 THR A 28 -6.103 -1.390 -4.065 1.00 4.42 C ATOM 0 H THR A 28 -2.581 -0.199 -2.034 1.00 72.54 H new ATOM 0 HA THR A 28 -3.679 -0.526 -4.739 1.00 11.22 H new ATOM 0 HB THR A 28 -5.145 -1.178 -2.161 1.00 42.21 H new ATOM 0 HG1 THR A 28 -4.963 -3.405 -2.923 1.00 3.20 H new ATOM 0 HG21 THR A 28 -6.826 -2.124 -3.708 1.00 4.42 H new ATOM 0 HG22 THR A 28 -6.546 -0.395 -4.027 1.00 4.42 H new ATOM 0 HG23 THR A 28 -5.826 -1.624 -5.093 1.00 4.42 H new ATOM 426 N ILE A 29 -4.477 1.847 -4.299 1.00 32.55 N ATOM 427 CA ILE A 29 -4.951 3.185 -4.029 1.00 63.43 C ATOM 428 C ILE A 29 -6.464 3.218 -4.169 1.00 1.42 C ATOM 429 O ILE A 29 -7.008 2.697 -5.130 1.00 64.12 O ATOM 430 CB ILE A 29 -4.297 4.243 -4.956 1.00 24.44 C ATOM 431 CG1 ILE A 29 -2.764 4.208 -4.799 1.00 65.23 C ATOM 432 CG2 ILE A 29 -4.833 5.635 -4.630 1.00 41.43 C ATOM 433 CD1 ILE A 29 -2.022 5.187 -5.691 1.00 25.11 C ATOM 0 H ILE A 29 -4.282 1.646 -5.280 1.00 32.55 H new ATOM 0 HA ILE A 29 -4.665 3.444 -3.009 1.00 63.43 H new ATOM 0 HB ILE A 29 -4.548 4.009 -5.990 1.00 24.44 H new ATOM 0 HG12 ILE A 29 -2.512 4.419 -3.760 1.00 65.23 H new ATOM 0 HG13 ILE A 29 -2.411 3.199 -5.014 1.00 65.23 H new ATOM 0 HG21 ILE A 29 -4.366 6.368 -5.288 1.00 41.43 H new ATOM 0 HG22 ILE A 29 -5.913 5.652 -4.776 1.00 41.43 H new ATOM 0 HG23 ILE A 29 -4.603 5.880 -3.593 1.00 41.43 H new ATOM 0 HD11 ILE A 29 -0.950 5.097 -5.517 1.00 25.11 H new ATOM 0 HD12 ILE A 29 -2.240 4.965 -6.736 1.00 25.11 H new ATOM 0 HD13 ILE A 29 -2.342 6.203 -5.461 1.00 25.11 H new ATOM 445 N THR A 30 -7.133 3.801 -3.208 1.00 33.45 N ATOM 446 CA THR A 30 -8.570 3.837 -3.212 1.00 33.44 C ATOM 447 C THR A 30 -9.097 5.249 -3.086 1.00 33.23 C ATOM 448 O THR A 30 -8.438 6.122 -2.504 1.00 21.55 O ATOM 449 CB THR A 30 -9.150 2.975 -2.071 1.00 44.24 C ATOM 450 OG1 THR A 30 -8.552 3.343 -0.809 1.00 22.22 O ATOM 451 CG2 THR A 30 -8.941 1.494 -2.324 1.00 54.22 C ATOM 0 H THR A 30 -6.700 4.261 -2.407 1.00 33.45 H new ATOM 0 HA THR A 30 -8.890 3.430 -4.171 1.00 33.44 H new ATOM 0 HB THR A 30 -10.223 3.163 -2.034 1.00 44.24 H new ATOM 0 HG1 THR A 30 -7.640 3.668 -0.961 1.00 22.22 H new ATOM 0 HG21 THR A 30 -9.363 0.921 -1.499 1.00 54.22 H new ATOM 0 HG22 THR A 30 -9.435 1.210 -3.253 1.00 54.22 H new ATOM 0 HG23 THR A 30 -7.874 1.285 -2.403 1.00 54.22 H new ATOM 511 N ARG A 35 -8.930 9.329 0.216 1.00 54.02 N ATOM 512 CA ARG A 35 -8.014 8.797 -0.743 1.00 12.32 C ATOM 513 C ARG A 35 -6.983 8.067 0.073 1.00 52.22 C ATOM 514 O ARG A 35 -6.214 8.688 0.792 1.00 61.52 O ATOM 515 CB ARG A 35 -7.341 9.921 -1.537 1.00 13.14 C ATOM 516 CG ARG A 35 -6.708 9.458 -2.845 1.00 54.45 C ATOM 517 CD ARG A 35 -7.802 9.060 -3.819 1.00 35.11 C ATOM 518 NE ARG A 35 -7.314 8.592 -5.120 1.00 1.53 N ATOM 519 CZ ARG A 35 -7.940 8.858 -6.288 1.00 51.41 C ATOM 520 NH1 ARG A 35 -8.917 9.768 -6.330 1.00 71.25 N ATOM 521 NH2 ARG A 35 -7.571 8.244 -7.406 1.00 4.32 N ATOM 0 HA ARG A 35 -8.516 8.153 -1.465 1.00 12.32 H new ATOM 0 HB2 ARG A 35 -8.080 10.692 -1.755 1.00 13.14 H new ATOM 0 HB3 ARG A 35 -6.573 10.382 -0.916 1.00 13.14 H new ATOM 0 HG2 ARG A 35 -6.099 10.256 -3.270 1.00 54.45 H new ATOM 0 HG3 ARG A 35 -6.044 8.614 -2.662 1.00 54.45 H new ATOM 0 HD2 ARG A 35 -8.406 8.273 -3.367 1.00 35.11 H new ATOM 0 HD3 ARG A 35 -8.459 9.915 -3.977 1.00 35.11 H new ATOM 0 HE ARG A 35 -6.458 8.037 -5.145 1.00 1.53 H new ATOM 0 HH11 ARG A 35 -9.191 10.262 -5.481 1.00 71.25 H new ATOM 0 HH12 ARG A 35 -9.389 9.969 -7.211 1.00 71.25 H new ATOM 0 HH21 ARG A 35 -6.810 7.566 -7.388 1.00 4.32 H new ATOM 0 HH22 ARG A 35 -8.049 8.451 -8.283 1.00 4.32 H new ATOM 535 N ALA A 36 -6.985 6.778 0.007 1.00 2.31 N ATOM 536 CA ALA A 36 -6.095 6.018 0.842 1.00 43.33 C ATOM 537 C ALA A 36 -5.311 5.037 0.051 1.00 32.13 C ATOM 538 O ALA A 36 -5.850 4.358 -0.836 1.00 31.52 O ATOM 539 CB ALA A 36 -6.868 5.302 1.929 1.00 25.34 C ATOM 0 H ALA A 36 -7.584 6.226 -0.607 1.00 2.31 H new ATOM 0 HA ALA A 36 -5.398 6.719 1.301 1.00 43.33 H new ATOM 0 HB1 ALA A 36 -6.178 4.732 2.551 1.00 25.34 H new ATOM 0 HB2 ALA A 36 -7.392 6.033 2.545 1.00 25.34 H new ATOM 0 HB3 ALA A 36 -7.591 4.625 1.475 1.00 25.34 H new ATOM 545 N VAL A 37 -4.049 4.970 0.334 1.00 32.43 N ATOM 546 CA VAL A 37 -3.212 3.999 -0.264 1.00 35.11 C ATOM 547 C VAL A 37 -3.117 2.852 0.712 1.00 72.32 C ATOM 548 O VAL A 37 -2.594 3.012 1.814 1.00 42.32 O ATOM 549 CB VAL A 37 -1.794 4.547 -0.506 1.00 43.54 C ATOM 550 CG1 VAL A 37 -0.958 3.545 -1.275 1.00 22.45 C ATOM 551 CG2 VAL A 37 -1.835 5.885 -1.217 1.00 73.21 C ATOM 0 H VAL A 37 -3.576 5.592 0.989 1.00 32.43 H new ATOM 0 HA VAL A 37 -3.626 3.701 -1.227 1.00 35.11 H new ATOM 0 HB VAL A 37 -1.325 4.707 0.465 1.00 43.54 H new ATOM 0 HG11 VAL A 37 0.041 3.951 -1.436 1.00 22.45 H new ATOM 0 HG12 VAL A 37 -0.885 2.619 -0.705 1.00 22.45 H new ATOM 0 HG13 VAL A 37 -1.427 3.343 -2.238 1.00 22.45 H new ATOM 0 HG21 VAL A 37 -0.818 6.245 -1.373 1.00 73.21 H new ATOM 0 HG22 VAL A 37 -2.331 5.770 -2.181 1.00 73.21 H new ATOM 0 HG23 VAL A 37 -2.385 6.603 -0.609 1.00 73.21 H new ATOM 561 N ILE A 38 -3.644 1.733 0.348 1.00 4.23 N ATOM 562 CA ILE A 38 -3.595 0.599 1.203 1.00 63.10 C ATOM 563 C ILE A 38 -2.436 -0.286 0.819 1.00 42.24 C ATOM 564 O ILE A 38 -2.425 -0.898 -0.248 1.00 62.41 O ATOM 565 CB ILE A 38 -4.948 -0.187 1.236 1.00 72.13 C ATOM 566 CG1 ILE A 38 -6.059 0.722 1.811 1.00 2.14 C ATOM 567 CG2 ILE A 38 -4.822 -1.483 2.052 1.00 64.33 C ATOM 568 CD1 ILE A 38 -7.420 0.060 1.952 1.00 13.43 C ATOM 0 H ILE A 38 -4.117 1.580 -0.543 1.00 4.23 H new ATOM 0 HA ILE A 38 -3.436 0.954 2.221 1.00 63.10 H new ATOM 0 HB ILE A 38 -5.211 -0.472 0.217 1.00 72.13 H new ATOM 0 HG12 ILE A 38 -5.743 1.082 2.790 1.00 2.14 H new ATOM 0 HG13 ILE A 38 -6.162 1.596 1.168 1.00 2.14 H new ATOM 0 HG21 ILE A 38 -5.779 -2.005 2.055 1.00 64.33 H new ATOM 0 HG22 ILE A 38 -4.061 -2.122 1.604 1.00 64.33 H new ATOM 0 HG23 ILE A 38 -4.537 -1.242 3.076 1.00 64.33 H new ATOM 0 HD11 ILE A 38 -8.132 0.776 2.363 1.00 13.43 H new ATOM 0 HD12 ILE A 38 -7.765 -0.274 0.974 1.00 13.43 H new ATOM 0 HD13 ILE A 38 -7.340 -0.797 2.621 1.00 13.43 H new ATOM 580 N PHE A 39 -1.454 -0.302 1.671 1.00 64.32 N ATOM 581 CA PHE A 39 -0.284 -1.103 1.494 1.00 64.12 C ATOM 582 C PHE A 39 -0.436 -2.387 2.189 1.00 54.43 C ATOM 583 O PHE A 39 -0.962 -2.447 3.297 1.00 51.35 O ATOM 584 CB PHE A 39 0.972 -0.421 2.030 1.00 51.40 C ATOM 585 CG PHE A 39 1.477 0.690 1.199 1.00 1.52 C ATOM 586 CD1 PHE A 39 2.205 0.410 0.066 1.00 5.25 C ATOM 587 CD2 PHE A 39 1.251 2.002 1.540 1.00 43.33 C ATOM 588 CE1 PHE A 39 2.702 1.410 -0.719 1.00 73.32 C ATOM 589 CE2 PHE A 39 1.746 3.012 0.755 1.00 62.31 C ATOM 590 CZ PHE A 39 2.474 2.707 -0.381 1.00 64.42 C ATOM 0 H PHE A 39 -1.446 0.254 2.526 1.00 64.32 H new ATOM 0 HA PHE A 39 -0.171 -1.253 0.420 1.00 64.12 H new ATOM 0 HB2 PHE A 39 0.763 -0.042 3.030 1.00 51.40 H new ATOM 0 HB3 PHE A 39 1.759 -1.168 2.130 1.00 51.40 H new ATOM 0 HD1 PHE A 39 2.387 -0.619 -0.207 1.00 5.25 H new ATOM 0 HD2 PHE A 39 0.683 2.238 2.428 1.00 43.33 H new ATOM 0 HE1 PHE A 39 3.273 1.172 -1.604 1.00 73.32 H new ATOM 0 HE2 PHE A 39 1.568 4.043 1.023 1.00 62.31 H new ATOM 0 HZ PHE A 39 2.862 3.501 -1.001 1.00 64.42 H new ATOM 600 N ILE A 40 -0.007 -3.409 1.568 1.00 23.12 N ATOM 601 CA ILE A 40 -0.007 -4.657 2.198 1.00 54.20 C ATOM 602 C ILE A 40 1.427 -4.959 2.490 1.00 52.52 C ATOM 603 O ILE A 40 2.276 -4.880 1.588 1.00 12.41 O ATOM 604 CB ILE A 40 -0.577 -5.784 1.314 1.00 54.24 C ATOM 605 CG1 ILE A 40 -1.866 -5.330 0.596 1.00 40.53 C ATOM 606 CG2 ILE A 40 -0.875 -6.990 2.203 1.00 32.53 C ATOM 607 CD1 ILE A 40 -2.994 -4.911 1.520 1.00 3.52 C ATOM 0 H ILE A 40 0.352 -3.403 0.613 1.00 23.12 H new ATOM 0 HA ILE A 40 -0.639 -4.614 3.085 1.00 54.20 H new ATOM 0 HB ILE A 40 0.155 -6.045 0.549 1.00 54.24 H new ATOM 0 HG12 ILE A 40 -1.624 -4.495 -0.061 1.00 40.53 H new ATOM 0 HG13 ILE A 40 -2.218 -6.144 -0.038 1.00 40.53 H new ATOM 0 HG21 ILE A 40 -1.280 -7.799 1.595 1.00 32.53 H new ATOM 0 HG22 ILE A 40 0.044 -7.323 2.685 1.00 32.53 H new ATOM 0 HG23 ILE A 40 -1.603 -6.710 2.965 1.00 32.53 H new ATOM 0 HD11 ILE A 40 -3.857 -4.609 0.927 1.00 3.52 H new ATOM 0 HD12 ILE A 40 -3.270 -5.749 2.161 1.00 3.52 H new ATOM 0 HD13 ILE A 40 -2.667 -4.074 2.137 1.00 3.52 H new ATOM 619 N THR A 41 1.727 -5.246 3.705 1.00 61.33 N ATOM 620 CA THR A 41 3.072 -5.549 4.065 1.00 53.53 C ATOM 621 C THR A 41 3.323 -7.049 3.839 1.00 42.13 C ATOM 622 O THR A 41 2.367 -7.823 3.679 1.00 53.43 O ATOM 623 CB THR A 41 3.369 -5.132 5.534 1.00 30.30 C ATOM 624 OG1 THR A 41 4.739 -5.389 5.861 1.00 65.03 O ATOM 625 CG2 THR A 41 2.458 -5.870 6.508 1.00 64.32 C ATOM 0 H THR A 41 1.058 -5.279 4.474 1.00 61.33 H new ATOM 0 HA THR A 41 3.754 -4.977 3.435 1.00 53.53 H new ATOM 0 HB THR A 41 3.176 -4.063 5.622 1.00 30.30 H new ATOM 0 HG1 THR A 41 5.307 -5.156 5.097 1.00 65.03 H new ATOM 0 HG21 THR A 41 2.687 -5.559 7.527 1.00 64.32 H new ATOM 0 HG22 THR A 41 1.418 -5.635 6.282 1.00 64.32 H new ATOM 0 HG23 THR A 41 2.616 -6.944 6.412 1.00 64.32 H new ATOM 633 N LYS A 42 4.587 -7.465 3.830 1.00 34.22 N ATOM 634 CA LYS A 42 4.937 -8.874 3.599 1.00 20.04 C ATOM 635 C LYS A 42 4.489 -9.764 4.763 1.00 61.54 C ATOM 636 O LYS A 42 4.467 -10.985 4.657 1.00 22.43 O ATOM 637 CB LYS A 42 6.430 -9.042 3.356 1.00 20.32 C ATOM 638 CG LYS A 42 6.957 -8.309 2.136 1.00 4.35 C ATOM 639 CD LYS A 42 8.437 -8.555 1.987 1.00 63.15 C ATOM 640 CE LYS A 42 9.019 -7.856 0.781 1.00 43.00 C ATOM 641 NZ LYS A 42 10.475 -8.095 0.685 1.00 3.44 N ATOM 0 H LYS A 42 5.388 -6.852 3.979 1.00 34.22 H new ATOM 0 HA LYS A 42 4.404 -9.190 2.703 1.00 20.04 H new ATOM 0 HB2 LYS A 42 6.970 -8.692 4.236 1.00 20.32 H new ATOM 0 HB3 LYS A 42 6.650 -10.104 3.249 1.00 20.32 H new ATOM 0 HG2 LYS A 42 6.432 -8.648 1.243 1.00 4.35 H new ATOM 0 HG3 LYS A 42 6.765 -7.240 2.232 1.00 4.35 H new ATOM 0 HD2 LYS A 42 8.951 -8.213 2.885 1.00 63.15 H new ATOM 0 HD3 LYS A 42 8.618 -9.627 1.905 1.00 63.15 H new ATOM 0 HE2 LYS A 42 8.527 -8.213 -0.124 1.00 43.00 H new ATOM 0 HE3 LYS A 42 8.826 -6.785 0.848 1.00 43.00 H new ATOM 0 HZ1 LYS A 42 10.770 -8.044 -0.311 1.00 3.44 H new ATOM 0 HZ2 LYS A 42 10.982 -7.372 1.234 1.00 3.44 H new ATOM 0 HZ3 LYS A 42 10.698 -9.037 1.064 1.00 3.44 H new ATOM 655 N ARG A 43 4.115 -9.131 5.863 1.00 62.13 N ATOM 656 CA ARG A 43 3.606 -9.839 7.021 1.00 4.40 C ATOM 657 C ARG A 43 2.154 -10.295 6.712 1.00 72.15 C ATOM 658 O ARG A 43 1.626 -11.221 7.329 1.00 21.13 O ATOM 659 CB ARG A 43 3.711 -8.892 8.271 1.00 70.13 C ATOM 660 CG ARG A 43 3.378 -9.484 9.662 1.00 31.33 C ATOM 661 CD ARG A 43 1.904 -9.775 9.853 1.00 10.01 C ATOM 662 NE ARG A 43 1.598 -10.331 11.168 1.00 40.23 N ATOM 663 CZ ARG A 43 0.772 -11.361 11.394 1.00 12.32 C ATOM 664 NH1 ARG A 43 0.202 -12.009 10.371 1.00 64.32 N ATOM 665 NH2 ARG A 43 0.519 -11.744 12.641 1.00 41.04 N ATOM 0 H ARG A 43 4.156 -8.118 5.976 1.00 62.13 H new ATOM 0 HA ARG A 43 4.186 -10.733 7.248 1.00 4.40 H new ATOM 0 HB2 ARG A 43 4.728 -8.501 8.309 1.00 70.13 H new ATOM 0 HB3 ARG A 43 3.049 -8.042 8.103 1.00 70.13 H new ATOM 0 HG2 ARG A 43 3.944 -10.405 9.802 1.00 31.33 H new ATOM 0 HG3 ARG A 43 3.707 -8.788 10.433 1.00 31.33 H new ATOM 0 HD2 ARG A 43 1.337 -8.855 9.713 1.00 10.01 H new ATOM 0 HD3 ARG A 43 1.574 -10.473 9.084 1.00 10.01 H new ATOM 0 HE ARG A 43 2.048 -9.902 11.977 1.00 40.23 H new ATOM 0 HH11 ARG A 43 0.396 -11.719 9.412 1.00 64.32 H new ATOM 0 HH12 ARG A 43 -0.426 -12.793 10.550 1.00 64.32 H new ATOM 0 HH21 ARG A 43 0.953 -11.254 13.423 1.00 41.04 H new ATOM 0 HH22 ARG A 43 -0.110 -12.528 12.816 1.00 41.04 H new ATOM 679 N GLY A 44 1.546 -9.666 5.711 1.00 0.54 N ATOM 680 CA GLY A 44 0.226 -10.060 5.273 1.00 61.10 C ATOM 681 C GLY A 44 -0.888 -9.203 5.811 1.00 40.21 C ATOM 682 O GLY A 44 -2.049 -9.532 5.640 1.00 4.33 O ATOM 0 H GLY A 44 1.950 -8.885 5.194 1.00 0.54 H new ATOM 0 HA2 GLY A 44 0.195 -10.034 4.184 1.00 61.10 H new ATOM 0 HA3 GLY A 44 0.050 -11.093 5.572 1.00 61.10 H new ATOM 686 N LEU A 45 -0.554 -8.122 6.469 1.00 45.53 N ATOM 687 CA LEU A 45 -1.571 -7.227 6.995 1.00 60.15 C ATOM 688 C LEU A 45 -1.774 -6.037 6.103 1.00 43.20 C ATOM 689 O LEU A 45 -0.862 -5.611 5.376 1.00 24.45 O ATOM 690 CB LEU A 45 -1.266 -6.795 8.413 1.00 21.10 C ATOM 691 CG LEU A 45 -1.279 -7.904 9.463 1.00 42.23 C ATOM 692 CD1 LEU A 45 -0.951 -7.337 10.817 1.00 74.54 C ATOM 693 CD2 LEU A 45 -2.634 -8.601 9.500 1.00 52.24 C ATOM 0 H LEU A 45 0.407 -7.835 6.656 1.00 45.53 H new ATOM 0 HA LEU A 45 -2.504 -7.790 7.018 1.00 60.15 H new ATOM 0 HB2 LEU A 45 -0.285 -6.321 8.425 1.00 21.10 H new ATOM 0 HB3 LEU A 45 -1.991 -6.035 8.705 1.00 21.10 H new ATOM 0 HG LEU A 45 -0.523 -8.641 9.193 1.00 42.23 H new ATOM 0 HD11 LEU A 45 -0.963 -8.136 11.559 1.00 74.54 H new ATOM 0 HD12 LEU A 45 0.039 -6.881 10.791 1.00 74.54 H new ATOM 0 HD13 LEU A 45 -1.691 -6.583 11.084 1.00 74.54 H new ATOM 0 HD21 LEU A 45 -2.618 -9.387 10.255 1.00 52.24 H new ATOM 0 HD22 LEU A 45 -3.410 -7.876 9.747 1.00 52.24 H new ATOM 0 HD23 LEU A 45 -2.844 -9.040 8.525 1.00 52.24 H new ATOM 705 N LYS A 46 -2.964 -5.513 6.177 1.00 34.11 N ATOM 706 CA LYS A 46 -3.409 -4.415 5.367 1.00 75.34 C ATOM 707 C LYS A 46 -3.216 -3.118 6.116 1.00 74.54 C ATOM 708 O LYS A 46 -3.740 -2.928 7.221 1.00 61.20 O ATOM 709 CB LYS A 46 -4.874 -4.650 5.041 1.00 55.45 C ATOM 710 CG LYS A 46 -5.075 -5.988 4.358 1.00 61.12 C ATOM 711 CD LYS A 46 -6.524 -6.397 4.248 1.00 53.53 C ATOM 712 CE LYS A 46 -7.329 -5.442 3.368 1.00 32.31 C ATOM 713 NZ LYS A 46 -8.743 -5.866 3.210 1.00 22.14 N ATOM 0 H LYS A 46 -3.676 -5.850 6.825 1.00 34.11 H new ATOM 0 HA LYS A 46 -2.834 -4.349 4.443 1.00 75.34 H new ATOM 0 HB2 LYS A 46 -5.464 -4.614 5.957 1.00 55.45 H new ATOM 0 HB3 LYS A 46 -5.239 -3.851 4.396 1.00 55.45 H new ATOM 0 HG2 LYS A 46 -4.641 -5.946 3.359 1.00 61.12 H new ATOM 0 HG3 LYS A 46 -4.530 -6.754 4.910 1.00 61.12 H new ATOM 0 HD2 LYS A 46 -6.585 -7.405 3.837 1.00 53.53 H new ATOM 0 HD3 LYS A 46 -6.967 -6.431 5.244 1.00 53.53 H new ATOM 0 HE2 LYS A 46 -7.300 -4.442 3.802 1.00 32.31 H new ATOM 0 HE3 LYS A 46 -6.861 -5.377 2.386 1.00 32.31 H new ATOM 0 HZ1 LYS A 46 -9.244 -5.185 2.605 1.00 22.14 H new ATOM 0 HZ2 LYS A 46 -8.776 -6.808 2.771 1.00 22.14 H new ATOM 0 HZ3 LYS A 46 -9.201 -5.902 4.143 1.00 22.14 H new ATOM 727 N VAL A 47 -2.453 -2.261 5.547 1.00 72.15 N ATOM 728 CA VAL A 47 -2.141 -0.969 6.139 1.00 41.23 C ATOM 729 C VAL A 47 -2.729 0.147 5.271 1.00 22.12 C ATOM 730 O VAL A 47 -2.816 0.000 4.075 1.00 74.44 O ATOM 731 CB VAL A 47 -0.593 -0.781 6.277 1.00 53.22 C ATOM 732 CG1 VAL A 47 -0.240 0.536 6.952 1.00 12.41 C ATOM 733 CG2 VAL A 47 0.032 -1.950 7.030 1.00 13.21 C ATOM 0 H VAL A 47 -2.009 -2.418 4.642 1.00 72.15 H new ATOM 0 HA VAL A 47 -2.580 -0.925 7.136 1.00 41.23 H new ATOM 0 HB VAL A 47 -0.181 -0.756 5.268 1.00 53.22 H new ATOM 0 HG11 VAL A 47 0.844 0.627 7.028 1.00 12.41 H new ATOM 0 HG12 VAL A 47 -0.633 1.364 6.362 1.00 12.41 H new ATOM 0 HG13 VAL A 47 -0.677 0.562 7.950 1.00 12.41 H new ATOM 0 HG21 VAL A 47 1.108 -1.796 7.113 1.00 13.21 H new ATOM 0 HG22 VAL A 47 -0.403 -2.015 8.027 1.00 13.21 H new ATOM 0 HG23 VAL A 47 -0.161 -2.876 6.489 1.00 13.21 H new ATOM 743 N CYS A 48 -3.126 1.247 5.865 1.00 72.24 N ATOM 744 CA CYS A 48 -3.684 2.342 5.099 1.00 21.42 C ATOM 745 C CYS A 48 -2.858 3.604 5.337 1.00 71.41 C ATOM 746 O CYS A 48 -2.627 4.000 6.473 1.00 30.34 O ATOM 747 CB CYS A 48 -5.166 2.538 5.462 1.00 71.04 C ATOM 748 SG CYS A 48 -5.501 2.873 7.239 1.00 65.43 S ATOM 0 H CYS A 48 -3.075 1.410 6.871 1.00 72.24 H new ATOM 0 HA CYS A 48 -3.641 2.113 4.034 1.00 21.42 H new ATOM 0 HB2 CYS A 48 -5.561 3.365 4.872 1.00 71.04 H new ATOM 0 HB3 CYS A 48 -5.717 1.645 5.167 1.00 71.04 H new ATOM 0 HG CYS A 48 -4.493 3.508 7.758 1.00 65.43 H new ATOM 753 N ALA A 49 -2.417 4.216 4.262 1.00 33.15 N ATOM 754 CA ALA A 49 -1.473 5.320 4.305 1.00 23.13 C ATOM 755 C ALA A 49 -1.905 6.485 3.444 1.00 54.31 C ATOM 756 O ALA A 49 -2.641 6.312 2.460 1.00 44.14 O ATOM 757 CB ALA A 49 -0.112 4.825 3.893 1.00 3.12 C ATOM 0 H ALA A 49 -2.705 3.961 3.317 1.00 33.15 H new ATOM 0 HA ALA A 49 -1.436 5.693 5.329 1.00 23.13 H new ATOM 0 HB1 ALA A 49 0.600 5.650 3.924 1.00 3.12 H new ATOM 0 HB2 ALA A 49 0.212 4.040 4.577 1.00 3.12 H new ATOM 0 HB3 ALA A 49 -0.161 4.426 2.880 1.00 3.12 H new ATOM 763 N ASP A 50 -1.452 7.671 3.830 1.00 15.40 N ATOM 764 CA ASP A 50 -1.792 8.907 3.164 1.00 14.41 C ATOM 765 C ASP A 50 -1.042 9.006 1.854 1.00 40.20 C ATOM 766 O ASP A 50 0.173 8.922 1.838 1.00 41.51 O ATOM 767 CB ASP A 50 -1.295 10.109 3.980 1.00 75.15 C ATOM 768 CG ASP A 50 -1.833 10.261 5.368 1.00 73.30 C ATOM 769 OD1 ASP A 50 -1.211 9.720 6.304 1.00 33.44 O ATOM 770 OD2 ASP A 50 -2.837 10.987 5.556 1.00 51.43 O ATOM 0 H ASP A 50 -0.829 7.796 4.628 1.00 15.40 H new ATOM 0 HA ASP A 50 -2.874 8.915 3.034 1.00 14.41 H new ATOM 0 HB2 ASP A 50 -0.209 10.049 4.043 1.00 75.15 H new ATOM 0 HB3 ASP A 50 -1.532 11.016 3.424 1.00 75.15 H new ATOM 775 N PRO A 51 -1.736 9.243 0.743 1.00 15.13 N ATOM 776 CA PRO A 51 -1.092 9.421 -0.567 1.00 23.30 C ATOM 777 C PRO A 51 -0.333 10.756 -0.625 1.00 75.03 C ATOM 778 O PRO A 51 0.400 11.046 -1.570 1.00 12.04 O ATOM 779 CB PRO A 51 -2.276 9.439 -1.537 1.00 52.42 C ATOM 780 CG PRO A 51 -3.421 9.908 -0.721 1.00 45.23 C ATOM 781 CD PRO A 51 -3.202 9.348 0.654 1.00 0.40 C ATOM 0 HA PRO A 51 -0.359 8.646 -0.791 1.00 23.30 H new ATOM 0 HB2 PRO A 51 -2.089 10.106 -2.378 1.00 52.42 H new ATOM 0 HB3 PRO A 51 -2.464 8.449 -1.951 1.00 52.42 H new ATOM 0 HG2 PRO A 51 -3.464 10.997 -0.697 1.00 45.23 H new ATOM 0 HG3 PRO A 51 -4.366 9.561 -1.138 1.00 45.23 H new ATOM 0 HD2 PRO A 51 -3.607 10.003 1.425 1.00 0.40 H new ATOM 0 HD3 PRO A 51 -3.684 8.378 0.775 1.00 0.40 H new ATOM 789 N GLN A 52 -0.527 11.571 0.396 1.00 42.22 N ATOM 790 CA GLN A 52 0.125 12.848 0.479 1.00 32.12 C ATOM 791 C GLN A 52 1.460 12.705 1.206 1.00 5.15 C ATOM 792 O GLN A 52 2.314 13.590 1.138 1.00 23.53 O ATOM 793 CB GLN A 52 -0.765 13.866 1.200 1.00 31.12 C ATOM 794 CG GLN A 52 -2.150 14.059 0.577 1.00 15.34 C ATOM 795 CD GLN A 52 -2.103 14.489 -0.882 1.00 24.54 C ATOM 796 OE1 GLN A 52 -2.095 13.653 -1.787 1.00 75.13 O ATOM 797 NE2 GLN A 52 -2.060 15.772 -1.125 1.00 43.54 N ATOM 0 H GLN A 52 -1.140 11.360 1.184 1.00 42.22 H new ATOM 0 HA GLN A 52 0.308 13.210 -0.533 1.00 32.12 H new ATOM 0 HB2 GLN A 52 -0.888 13.551 2.236 1.00 31.12 H new ATOM 0 HB3 GLN A 52 -0.252 14.828 1.218 1.00 31.12 H new ATOM 0 HG2 GLN A 52 -2.708 13.126 0.655 1.00 15.34 H new ATOM 0 HG3 GLN A 52 -2.697 14.807 1.151 1.00 15.34 H new ATOM 0 HE21 GLN A 52 -2.068 16.438 -0.352 1.00 43.54 H new ATOM 0 HE22 GLN A 52 -2.018 16.108 -2.087 1.00 43.54 H new ATOM 806 N ALA A 53 1.637 11.569 1.869 1.00 74.11 N ATOM 807 CA ALA A 53 2.836 11.303 2.630 1.00 75.31 C ATOM 808 C ALA A 53 4.002 11.028 1.716 1.00 43.42 C ATOM 809 O ALA A 53 3.890 10.269 0.740 1.00 35.35 O ATOM 810 CB ALA A 53 2.621 10.157 3.600 1.00 64.20 C ATOM 0 H ALA A 53 0.952 10.813 1.890 1.00 74.11 H new ATOM 0 HA ALA A 53 3.070 12.194 3.213 1.00 75.31 H new ATOM 0 HB1 ALA A 53 3.539 9.977 4.160 1.00 64.20 H new ATOM 0 HB2 ALA A 53 1.818 10.411 4.291 1.00 64.20 H new ATOM 0 HB3 ALA A 53 2.352 9.257 3.046 1.00 64.20 H new ATOM 816 N THR A 54 5.113 11.640 2.036 1.00 21.23 N ATOM 817 CA THR A 54 6.328 11.544 1.271 1.00 73.35 C ATOM 818 C THR A 54 6.838 10.100 1.207 1.00 13.11 C ATOM 819 O THR A 54 7.341 9.659 0.170 1.00 3.51 O ATOM 820 CB THR A 54 7.394 12.478 1.883 1.00 22.20 C ATOM 821 OG1 THR A 54 6.851 13.810 1.949 1.00 20.53 O ATOM 822 CG2 THR A 54 8.673 12.496 1.049 1.00 41.32 C ATOM 0 H THR A 54 5.199 12.236 2.860 1.00 21.23 H new ATOM 0 HA THR A 54 6.121 11.856 0.247 1.00 73.35 H new ATOM 0 HB THR A 54 7.649 12.110 2.877 1.00 22.20 H new ATOM 0 HG1 THR A 54 7.516 14.416 2.338 1.00 20.53 H new ATOM 0 HG21 THR A 54 9.399 13.164 1.511 1.00 41.32 H new ATOM 0 HG22 THR A 54 9.088 11.489 0.997 1.00 41.32 H new ATOM 0 HG23 THR A 54 8.446 12.847 0.042 1.00 41.32 H new ATOM 830 N TRP A 55 6.653 9.346 2.290 1.00 43.22 N ATOM 831 CA TRP A 55 7.140 7.960 2.310 1.00 14.53 C ATOM 832 C TRP A 55 6.284 7.094 1.404 1.00 71.23 C ATOM 833 O TRP A 55 6.758 6.116 0.808 1.00 50.22 O ATOM 834 CB TRP A 55 7.190 7.371 3.730 1.00 51.41 C ATOM 835 CG TRP A 55 5.860 7.145 4.394 1.00 24.35 C ATOM 836 CD1 TRP A 55 5.136 8.038 5.068 1.00 20.31 C ATOM 837 CD2 TRP A 55 5.128 5.928 4.455 1.00 42.01 C ATOM 838 NE1 TRP A 55 4.002 7.476 5.556 1.00 12.21 N ATOM 839 CE2 TRP A 55 3.967 6.182 5.194 1.00 14.32 C ATOM 840 CE3 TRP A 55 5.340 4.665 3.954 1.00 15.21 C ATOM 841 CZ2 TRP A 55 3.026 5.221 5.456 1.00 51.42 C ATOM 842 CZ3 TRP A 55 4.395 3.687 4.203 1.00 20.03 C ATOM 843 CH2 TRP A 55 3.248 3.972 4.952 1.00 41.31 C ATOM 0 H TRP A 55 6.185 9.655 3.142 1.00 43.22 H new ATOM 0 HA TRP A 55 8.165 7.972 1.939 1.00 14.53 H new ATOM 0 HB2 TRP A 55 7.720 6.420 3.689 1.00 51.41 H new ATOM 0 HB3 TRP A 55 7.780 8.038 4.359 1.00 51.41 H new ATOM 0 HD1 TRP A 55 5.415 9.072 5.207 1.00 20.31 H new ATOM 0 HE1 TRP A 55 3.292 7.957 6.108 1.00 12.21 H new ATOM 0 HE3 TRP A 55 6.226 4.442 3.378 1.00 15.21 H new ATOM 0 HZ2 TRP A 55 2.144 5.443 6.038 1.00 51.42 H new ATOM 0 HZ3 TRP A 55 4.544 2.690 3.814 1.00 20.03 H new ATOM 0 HH2 TRP A 55 2.526 3.190 5.135 1.00 41.31 H new ATOM 854 N VAL A 56 5.029 7.477 1.296 1.00 55.45 N ATOM 855 CA VAL A 56 4.085 6.787 0.474 1.00 51.24 C ATOM 856 C VAL A 56 4.345 7.070 -0.962 1.00 0.42 C ATOM 857 O VAL A 56 4.534 6.148 -1.726 1.00 52.44 O ATOM 858 CB VAL A 56 2.628 7.142 0.839 1.00 43.25 C ATOM 859 CG1 VAL A 56 1.641 6.552 -0.157 1.00 2.31 C ATOM 860 CG2 VAL A 56 2.314 6.644 2.217 1.00 42.03 C ATOM 0 H VAL A 56 4.642 8.284 1.785 1.00 55.45 H new ATOM 0 HA VAL A 56 4.213 5.720 0.656 1.00 51.24 H new ATOM 0 HB VAL A 56 2.530 8.227 0.807 1.00 43.25 H new ATOM 0 HG11 VAL A 56 0.626 6.823 0.133 1.00 2.31 H new ATOM 0 HG12 VAL A 56 1.851 6.943 -1.152 1.00 2.31 H new ATOM 0 HG13 VAL A 56 1.738 5.466 -0.166 1.00 2.31 H new ATOM 0 HG21 VAL A 56 1.284 6.897 2.470 1.00 42.03 H new ATOM 0 HG22 VAL A 56 2.440 5.562 2.250 1.00 42.03 H new ATOM 0 HG23 VAL A 56 2.989 7.110 2.935 1.00 42.03 H new ATOM 870 N ARG A 57 4.415 8.353 -1.323 1.00 35.34 N ATOM 871 CA ARG A 57 4.651 8.748 -2.718 1.00 25.11 C ATOM 872 C ARG A 57 5.914 8.120 -3.254 1.00 65.43 C ATOM 873 O ARG A 57 5.992 7.754 -4.414 1.00 71.33 O ATOM 874 CB ARG A 57 4.709 10.259 -2.875 1.00 31.13 C ATOM 875 CG ARG A 57 3.433 10.955 -2.498 1.00 54.02 C ATOM 876 CD ARG A 57 3.508 12.435 -2.792 1.00 53.54 C ATOM 877 NE ARG A 57 2.290 13.143 -2.396 1.00 32.53 N ATOM 878 CZ ARG A 57 2.129 14.472 -2.490 1.00 25.31 C ATOM 879 NH1 ARG A 57 3.034 15.215 -3.112 1.00 34.23 N ATOM 880 NH2 ARG A 57 1.040 15.049 -2.016 1.00 62.34 N ATOM 0 H ARG A 57 4.313 9.134 -0.675 1.00 35.34 H new ATOM 0 HA ARG A 57 3.805 8.382 -3.300 1.00 25.11 H new ATOM 0 HB2 ARG A 57 5.520 10.648 -2.260 1.00 31.13 H new ATOM 0 HB3 ARG A 57 4.951 10.499 -3.910 1.00 31.13 H new ATOM 0 HG2 ARG A 57 2.600 10.515 -3.047 1.00 54.02 H new ATOM 0 HG3 ARG A 57 3.232 10.802 -1.438 1.00 54.02 H new ATOM 0 HD2 ARG A 57 4.362 12.864 -2.268 1.00 53.54 H new ATOM 0 HD3 ARG A 57 3.681 12.583 -3.858 1.00 53.54 H new ATOM 0 HE ARG A 57 1.515 12.592 -2.026 1.00 32.53 H new ATOM 0 HH11 ARG A 57 3.859 14.777 -3.523 1.00 34.23 H new ATOM 0 HH12 ARG A 57 2.906 16.225 -3.180 1.00 34.23 H new ATOM 0 HH21 ARG A 57 0.314 14.484 -1.575 1.00 62.34 H new ATOM 0 HH22 ARG A 57 0.924 16.060 -2.091 1.00 62.34 H new ATOM 894 N ASP A 58 6.879 7.981 -2.388 1.00 75.30 N ATOM 895 CA ASP A 58 8.126 7.338 -2.730 1.00 71.34 C ATOM 896 C ASP A 58 7.949 5.847 -3.047 1.00 62.20 C ATOM 897 O ASP A 58 8.433 5.370 -4.070 1.00 2.22 O ATOM 898 CB ASP A 58 9.136 7.507 -1.594 1.00 72.22 C ATOM 899 CG ASP A 58 10.413 6.715 -1.812 1.00 31.25 C ATOM 900 OD1 ASP A 58 11.370 7.243 -2.417 1.00 11.54 O ATOM 901 OD2 ASP A 58 10.484 5.552 -1.346 1.00 32.23 O ATOM 0 H ASP A 58 6.827 8.309 -1.424 1.00 75.30 H new ATOM 0 HA ASP A 58 8.498 7.823 -3.632 1.00 71.34 H new ATOM 0 HB2 ASP A 58 9.384 8.563 -1.490 1.00 72.22 H new ATOM 0 HB3 ASP A 58 8.676 7.193 -0.657 1.00 72.22 H new ATOM 906 N CYS A 59 7.205 5.119 -2.230 1.00 65.21 N ATOM 907 CA CYS A 59 7.176 3.675 -2.414 1.00 11.30 C ATOM 908 C CYS A 59 6.042 3.244 -3.289 1.00 5.21 C ATOM 909 O CYS A 59 6.171 2.280 -4.057 1.00 62.30 O ATOM 910 CB CYS A 59 7.077 2.971 -1.118 1.00 62.20 C ATOM 911 SG CYS A 59 7.835 1.327 -1.147 1.00 60.13 S ATOM 0 H CYS A 59 6.636 5.482 -1.465 1.00 65.21 H new ATOM 0 HA CYS A 59 8.114 3.410 -2.901 1.00 11.30 H new ATOM 0 HB2 CYS A 59 7.557 3.573 -0.346 1.00 62.20 H new ATOM 0 HB3 CYS A 59 6.027 2.876 -0.841 1.00 62.20 H new ATOM 916 N VAL A 60 4.937 3.970 -3.208 1.00 64.33 N ATOM 917 CA VAL A 60 3.759 3.679 -3.999 1.00 54.33 C ATOM 918 C VAL A 60 4.148 3.811 -5.472 1.00 13.11 C ATOM 919 O VAL A 60 3.612 3.161 -6.336 1.00 55.42 O ATOM 920 CB VAL A 60 2.558 4.647 -3.640 1.00 10.20 C ATOM 921 CG1 VAL A 60 2.734 6.027 -4.217 1.00 55.32 C ATOM 922 CG2 VAL A 60 1.250 4.097 -4.075 1.00 32.11 C ATOM 0 H VAL A 60 4.835 4.776 -2.591 1.00 64.33 H new ATOM 0 HA VAL A 60 3.411 2.668 -3.785 1.00 54.33 H new ATOM 0 HB VAL A 60 2.565 4.726 -2.553 1.00 10.20 H new ATOM 0 HG11 VAL A 60 1.882 6.648 -3.940 1.00 55.32 H new ATOM 0 HG12 VAL A 60 3.650 6.471 -3.826 1.00 55.32 H new ATOM 0 HG13 VAL A 60 2.798 5.962 -5.303 1.00 55.32 H new ATOM 0 HG21 VAL A 60 0.455 4.794 -3.808 1.00 32.11 H new ATOM 0 HG22 VAL A 60 1.258 3.951 -5.155 1.00 32.11 H new ATOM 0 HG23 VAL A 60 1.075 3.141 -3.581 1.00 32.11 H new ATOM 932 N ARG A 61 5.152 4.633 -5.715 1.00 73.13 N ATOM 933 CA ARG A 61 5.599 4.862 -7.083 1.00 70.24 C ATOM 934 C ARG A 61 6.789 3.989 -7.416 1.00 5.45 C ATOM 935 O ARG A 61 6.994 3.625 -8.571 1.00 24.15 O ATOM 936 CB ARG A 61 5.879 6.330 -7.370 1.00 12.34 C ATOM 937 CG ARG A 61 4.663 7.225 -7.189 1.00 73.31 C ATOM 938 CD ARG A 61 4.971 8.658 -7.562 1.00 74.42 C ATOM 939 NE ARG A 61 5.246 8.802 -8.991 1.00 1.35 N ATOM 940 CZ ARG A 61 6.012 9.744 -9.543 1.00 11.24 C ATOM 941 NH1 ARG A 61 6.702 10.590 -8.780 1.00 21.42 N ATOM 942 NH2 ARG A 61 6.104 9.820 -10.858 1.00 70.35 N ATOM 0 H ARG A 61 5.668 5.146 -5.000 1.00 73.13 H new ATOM 0 HA ARG A 61 4.777 4.577 -7.739 1.00 70.24 H new ATOM 0 HB2 ARG A 61 6.676 6.675 -6.711 1.00 12.34 H new ATOM 0 HB3 ARG A 61 6.245 6.429 -8.392 1.00 12.34 H new ATOM 0 HG2 ARG A 61 3.843 6.856 -7.805 1.00 73.31 H new ATOM 0 HG3 ARG A 61 4.328 7.181 -6.153 1.00 73.31 H new ATOM 0 HD2 ARG A 61 4.129 9.293 -7.288 1.00 74.42 H new ATOM 0 HD3 ARG A 61 5.831 9.005 -6.990 1.00 74.42 H new ATOM 0 HE ARG A 61 4.815 8.124 -9.619 1.00 1.35 H new ATOM 0 HH11 ARG A 61 6.647 10.521 -7.764 1.00 21.42 H new ATOM 0 HH12 ARG A 61 7.285 11.307 -9.212 1.00 21.42 H new ATOM 0 HH21 ARG A 61 5.591 9.161 -11.444 1.00 70.35 H new ATOM 0 HH22 ARG A 61 6.688 10.538 -11.288 1.00 70.35 H new ATOM 956 N SER A 62 7.573 3.646 -6.400 1.00 30.40 N ATOM 957 CA SER A 62 8.701 2.744 -6.566 1.00 2.55 C ATOM 958 C SER A 62 8.206 1.389 -7.037 1.00 24.01 C ATOM 959 O SER A 62 8.818 0.758 -7.901 1.00 71.21 O ATOM 960 CB SER A 62 9.477 2.594 -5.252 1.00 44.12 C ATOM 961 OG SER A 62 10.567 1.693 -5.390 1.00 61.41 O ATOM 0 H SER A 62 7.444 3.984 -5.446 1.00 30.40 H new ATOM 0 HA SER A 62 9.375 3.163 -7.313 1.00 2.55 H new ATOM 0 HB2 SER A 62 9.847 3.569 -4.934 1.00 44.12 H new ATOM 0 HB3 SER A 62 8.806 2.238 -4.471 1.00 44.12 H new ATOM 0 HG SER A 62 11.042 1.621 -4.536 1.00 61.41 H new ATOM 967 N MET A 63 7.081 0.955 -6.481 1.00 61.34 N ATOM 968 CA MET A 63 6.480 -0.303 -6.873 1.00 75.40 C ATOM 969 C MET A 63 6.036 -0.253 -8.316 1.00 73.24 C ATOM 970 O MET A 63 6.167 -1.228 -9.044 1.00 32.23 O ATOM 971 CB MET A 63 5.318 -0.682 -5.962 1.00 14.14 C ATOM 972 CG MET A 63 5.719 -0.966 -4.526 1.00 50.43 C ATOM 973 SD MET A 63 6.980 -2.251 -4.404 1.00 43.22 S ATOM 974 CE MET A 63 6.158 -3.627 -5.227 1.00 4.44 C ATOM 0 H MET A 63 6.570 1.460 -5.757 1.00 61.34 H new ATOM 0 HA MET A 63 7.240 -1.077 -6.770 1.00 75.40 H new ATOM 0 HB2 MET A 63 4.587 0.126 -5.970 1.00 14.14 H new ATOM 0 HB3 MET A 63 4.824 -1.563 -6.370 1.00 14.14 H new ATOM 0 HG2 MET A 63 6.092 -0.050 -4.068 1.00 50.43 H new ATOM 0 HG3 MET A 63 4.839 -1.270 -3.959 1.00 50.43 H new ATOM 0 HE1 MET A 63 6.676 -4.556 -4.988 1.00 4.44 H new ATOM 0 HE2 MET A 63 5.124 -3.690 -4.886 1.00 4.44 H new ATOM 0 HE3 MET A 63 6.176 -3.469 -6.305 1.00 4.44 H new ATOM 984 N ASP A 64 5.541 0.902 -8.736 1.00 45.40 N ATOM 985 CA ASP A 64 5.148 1.090 -10.123 1.00 12.10 C ATOM 986 C ASP A 64 6.366 1.097 -11.032 1.00 23.10 C ATOM 987 O ASP A 64 6.299 0.645 -12.135 1.00 55.51 O ATOM 988 CB ASP A 64 4.314 2.361 -10.319 1.00 71.13 C ATOM 989 CG ASP A 64 4.001 2.628 -11.790 1.00 34.31 C ATOM 990 OD1 ASP A 64 3.124 1.952 -12.368 1.00 31.40 O ATOM 991 OD2 ASP A 64 4.650 3.535 -12.384 1.00 73.44 O ATOM 0 H ASP A 64 5.403 1.718 -8.140 1.00 45.40 H new ATOM 0 HA ASP A 64 4.515 0.245 -10.396 1.00 12.10 H new ATOM 0 HB2 ASP A 64 3.381 2.270 -9.762 1.00 71.13 H new ATOM 0 HB3 ASP A 64 4.852 3.213 -9.904 1.00 71.13 H new ATOM 996 N ARG A 65 7.501 1.581 -10.532 1.00 21.34 N ATOM 997 CA ARG A 65 8.753 1.571 -11.316 1.00 73.24 C ATOM 998 C ARG A 65 9.171 0.142 -11.665 1.00 13.05 C ATOM 999 O ARG A 65 9.810 -0.101 -12.692 1.00 63.51 O ATOM 1000 CB ARG A 65 9.907 2.270 -10.575 1.00 64.44 C ATOM 1001 CG ARG A 65 9.705 3.750 -10.328 1.00 2.43 C ATOM 1002 CD ARG A 65 10.926 4.368 -9.662 1.00 62.21 C ATOM 1003 NE ARG A 65 10.780 5.811 -9.485 1.00 73.34 N ATOM 1004 CZ ARG A 65 11.709 6.632 -8.969 1.00 72.25 C ATOM 1005 NH1 ARG A 65 12.879 6.157 -8.539 1.00 53.44 N ATOM 1006 NH2 ARG A 65 11.461 7.926 -8.887 1.00 2.34 N ATOM 0 H ARG A 65 7.589 1.983 -9.599 1.00 21.34 H new ATOM 0 HA ARG A 65 8.548 2.125 -12.232 1.00 73.24 H new ATOM 0 HB2 ARG A 65 10.056 1.774 -9.616 1.00 64.44 H new ATOM 0 HB3 ARG A 65 10.823 2.135 -11.150 1.00 64.44 H new ATOM 0 HG2 ARG A 65 9.508 4.256 -11.273 1.00 2.43 H new ATOM 0 HG3 ARG A 65 8.829 3.900 -9.698 1.00 2.43 H new ATOM 0 HD2 ARG A 65 11.087 3.898 -8.692 1.00 62.21 H new ATOM 0 HD3 ARG A 65 11.811 4.164 -10.265 1.00 62.21 H new ATOM 0 HE ARG A 65 9.898 6.230 -9.778 1.00 73.34 H new ATOM 0 HH11 ARG A 65 13.077 5.158 -8.600 1.00 53.44 H new ATOM 0 HH12 ARG A 65 13.575 6.792 -8.149 1.00 53.44 H new ATOM 0 HH21 ARG A 65 10.569 8.296 -9.214 1.00 2.34 H new ATOM 0 HH22 ARG A 65 12.162 8.556 -8.496 1.00 2.34 H new