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 120:sc= -2.39! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.0182 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 180:sc= 0.0489 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.314 USER MOD Single : A 42 LYS NZ :NH3+ -128:sc= 0.0526 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 27:sc= 0.00204 USER MOD Single : A 52 GLN : amide:sc= -0.0359 X(o=-0.036,f=-0.036) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 82:sc= 1.3 USER MOD Single : A 63 MET CE :methyl -138:sc= -0.0278 (180deg=-0.719) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.704 7.597 8.042 1.00 40.30 N ATOM 171 CA LEU A 14 -4.394 7.417 7.472 1.00 41.35 C ATOM 172 C LEU A 14 -3.337 7.606 8.533 1.00 21.12 C ATOM 173 O LEU A 14 -3.465 8.485 9.390 1.00 22.24 O ATOM 174 CB LEU A 14 -4.220 8.460 6.376 1.00 75.32 C ATOM 175 CG LEU A 14 -5.287 8.416 5.287 1.00 32.50 C ATOM 176 CD1 LEU A 14 -5.204 9.616 4.366 1.00 31.31 C ATOM 177 CD2 LEU A 14 -5.173 7.139 4.497 1.00 72.43 C ATOM 0 HA LEU A 14 -4.292 6.411 7.064 1.00 41.35 H new ATOM 0 HB2 LEU A 14 -4.223 9.451 6.831 1.00 75.32 H new ATOM 0 HB3 LEU A 14 -3.242 8.324 5.915 1.00 75.32 H new ATOM 0 HG LEU A 14 -6.260 8.448 5.778 1.00 32.50 H new ATOM 0 HD11 LEU A 14 -5.981 9.545 3.605 1.00 31.31 H new ATOM 0 HD12 LEU A 14 -5.345 10.529 4.944 1.00 31.31 H new ATOM 0 HD13 LEU A 14 -4.226 9.638 3.885 1.00 31.31 H new ATOM 0 HD21 LEU A 14 -5.940 7.120 3.723 1.00 72.43 H new ATOM 0 HD22 LEU A 14 -4.188 7.085 4.033 1.00 72.43 H new ATOM 0 HD23 LEU A 14 -5.308 6.286 5.162 1.00 72.43 H new ATOM 189 N THR A 15 -2.305 6.799 8.485 1.00 1.43 N ATOM 190 CA THR A 15 -1.239 6.892 9.458 1.00 2.44 C ATOM 191 C THR A 15 -0.257 7.989 9.047 1.00 71.02 C ATOM 192 O THR A 15 -0.211 8.392 7.871 1.00 42.50 O ATOM 193 CB THR A 15 -0.461 5.543 9.626 1.00 65.03 C ATOM 194 OG1 THR A 15 0.360 5.619 10.787 1.00 54.52 O ATOM 195 CG2 THR A 15 0.455 5.269 8.427 1.00 55.24 C ATOM 0 H THR A 15 -2.179 6.070 7.783 1.00 1.43 H new ATOM 0 HA THR A 15 -1.701 7.131 10.416 1.00 2.44 H new ATOM 0 HB THR A 15 -1.197 4.743 9.706 1.00 65.03 H new ATOM 0 HG1 THR A 15 0.098 4.917 11.419 1.00 54.52 H new ATOM 0 HG21 THR A 15 0.979 4.325 8.578 1.00 55.24 H new ATOM 0 HG22 THR A 15 -0.143 5.211 7.518 1.00 55.24 H new ATOM 0 HG23 THR A 15 1.181 6.076 8.332 1.00 55.24 H new ATOM 203 N THR A 16 0.505 8.470 9.997 1.00 0.44 N ATOM 204 CA THR A 16 1.511 9.443 9.719 1.00 73.15 C ATOM 205 C THR A 16 2.896 8.841 9.889 1.00 22.31 C ATOM 206 O THR A 16 3.898 9.425 9.441 1.00 51.05 O ATOM 207 CB THR A 16 1.360 10.688 10.617 1.00 21.03 C ATOM 208 OG1 THR A 16 1.364 10.306 12.000 1.00 54.51 O ATOM 209 CG2 THR A 16 0.072 11.407 10.312 1.00 40.25 C ATOM 0 H THR A 16 0.440 8.195 10.977 1.00 0.44 H new ATOM 0 HA THR A 16 1.385 9.759 8.683 1.00 73.15 H new ATOM 0 HB THR A 16 2.201 11.352 10.417 1.00 21.03 H new ATOM 0 HG1 THR A 16 1.269 11.105 12.560 1.00 54.51 H new ATOM 0 HG21 THR A 16 -0.017 12.282 10.955 1.00 40.25 H new ATOM 0 HG22 THR A 16 0.069 11.722 9.268 1.00 40.25 H new ATOM 0 HG23 THR A 16 -0.770 10.738 10.491 1.00 40.25 H new ATOM 217 N GLN A 17 2.957 7.657 10.526 1.00 13.22 N ATOM 218 CA GLN A 17 4.234 6.993 10.763 1.00 43.43 C ATOM 219 C GLN A 17 4.725 6.355 9.486 1.00 25.31 C ATOM 220 O GLN A 17 4.031 6.382 8.475 1.00 53.10 O ATOM 221 CB GLN A 17 4.156 5.946 11.887 1.00 75.43 C ATOM 222 CG GLN A 17 3.225 4.778 11.606 1.00 61.51 C ATOM 223 CD GLN A 17 3.267 3.737 12.696 1.00 43.24 C ATOM 224 OE1 GLN A 17 2.509 3.799 13.666 1.00 11.10 O ATOM 225 NE2 GLN A 17 4.146 2.776 12.554 1.00 73.22 N ATOM 0 H GLN A 17 2.143 7.153 10.878 1.00 13.22 H new ATOM 0 HA GLN A 17 4.941 7.756 11.090 1.00 43.43 H new ATOM 0 HB2 GLN A 17 5.157 5.558 12.073 1.00 75.43 H new ATOM 0 HB3 GLN A 17 3.831 6.440 12.803 1.00 75.43 H new ATOM 0 HG2 GLN A 17 2.205 5.147 11.498 1.00 61.51 H new ATOM 0 HG3 GLN A 17 3.499 4.318 10.657 1.00 61.51 H new ATOM 0 HE21 GLN A 17 4.756 2.759 11.737 1.00 73.22 H new ATOM 0 HE22 GLN A 17 4.220 2.044 13.261 1.00 73.22 H new ATOM 234 N ARG A 18 5.896 5.772 9.524 1.00 61.42 N ATOM 235 CA ARG A 18 6.451 5.195 8.343 1.00 3.42 C ATOM 236 C ARG A 18 6.745 3.725 8.516 1.00 22.04 C ATOM 237 O ARG A 18 6.833 3.211 9.639 1.00 14.13 O ATOM 238 CB ARG A 18 7.712 5.925 7.918 1.00 34.14 C ATOM 239 CG ARG A 18 7.494 7.393 7.694 1.00 52.52 C ATOM 240 CD ARG A 18 8.664 8.027 7.005 1.00 41.21 C ATOM 241 NE ARG A 18 9.894 7.967 7.789 1.00 22.10 N ATOM 242 CZ ARG A 18 10.943 8.775 7.631 1.00 61.15 C ATOM 243 NH1 ARG A 18 10.916 9.753 6.720 1.00 61.24 N ATOM 244 NH2 ARG A 18 12.015 8.613 8.383 1.00 51.44 N ATOM 0 H ARG A 18 6.475 5.688 10.359 1.00 61.42 H new ATOM 0 HA ARG A 18 5.699 5.300 7.561 1.00 3.42 H new ATOM 0 HB2 ARG A 18 8.478 5.790 8.681 1.00 34.14 H new ATOM 0 HB3 ARG A 18 8.093 5.476 7.001 1.00 34.14 H new ATOM 0 HG2 ARG A 18 6.595 7.540 7.095 1.00 52.52 H new ATOM 0 HG3 ARG A 18 7.324 7.886 8.651 1.00 52.52 H new ATOM 0 HD2 ARG A 18 8.826 7.531 6.048 1.00 41.21 H new ATOM 0 HD3 ARG A 18 8.429 9.069 6.789 1.00 41.21 H new ATOM 0 HE ARG A 18 9.956 7.252 8.514 1.00 22.10 H new ATOM 0 HH11 ARG A 18 10.088 9.886 6.139 1.00 61.24 H new ATOM 0 HH12 ARG A 18 11.723 10.366 6.606 1.00 61.24 H new ATOM 0 HH21 ARG A 18 12.040 7.871 9.083 1.00 51.44 H new ATOM 0 HH22 ARG A 18 12.819 9.229 8.265 1.00 51.44 H new ATOM 258 N LEU A 19 6.873 3.060 7.405 1.00 21.13 N ATOM 259 CA LEU A 19 7.224 1.663 7.337 1.00 31.43 C ATOM 260 C LEU A 19 8.386 1.532 6.397 1.00 70.34 C ATOM 261 O LEU A 19 8.447 2.276 5.414 1.00 32.25 O ATOM 262 CB LEU A 19 6.064 0.790 6.769 1.00 4.24 C ATOM 263 CG LEU A 19 4.845 0.466 7.660 1.00 51.01 C ATOM 264 CD1 LEU A 19 4.079 1.703 8.108 1.00 62.34 C ATOM 265 CD2 LEU A 19 3.923 -0.485 6.927 1.00 23.43 C ATOM 0 H LEU A 19 6.732 3.485 6.489 1.00 21.13 H new ATOM 0 HA LEU A 19 7.452 1.319 8.346 1.00 31.43 H new ATOM 0 HB2 LEU A 19 5.690 1.287 5.874 1.00 4.24 H new ATOM 0 HB3 LEU A 19 6.496 -0.159 6.450 1.00 4.24 H new ATOM 0 HG LEU A 19 5.227 -0.001 8.568 1.00 51.01 H new ATOM 0 HD11 LEU A 19 3.236 1.403 8.730 1.00 62.34 H new ATOM 0 HD12 LEU A 19 4.740 2.353 8.681 1.00 62.34 H new ATOM 0 HD13 LEU A 19 3.712 2.240 7.233 1.00 62.34 H new ATOM 0 HD21 LEU A 19 3.062 -0.714 7.555 1.00 23.43 H new ATOM 0 HD22 LEU A 19 3.583 -0.021 6.001 1.00 23.43 H new ATOM 0 HD23 LEU A 19 4.459 -1.406 6.696 1.00 23.43 H new ATOM 277 N PRO A 20 9.358 0.646 6.692 1.00 25.21 N ATOM 278 CA PRO A 20 10.426 0.343 5.748 1.00 42.31 C ATOM 279 C PRO A 20 9.801 -0.117 4.432 1.00 4.34 C ATOM 280 O PRO A 20 8.965 -1.042 4.414 1.00 43.05 O ATOM 281 CB PRO A 20 11.221 -0.797 6.409 1.00 62.23 C ATOM 282 CG PRO A 20 10.419 -1.226 7.596 1.00 13.35 C ATOM 283 CD PRO A 20 9.502 -0.091 7.955 1.00 73.41 C ATOM 0 HA PRO A 20 11.066 1.197 5.527 1.00 42.31 H new ATOM 0 HB2 PRO A 20 11.365 -1.625 5.715 1.00 62.23 H new ATOM 0 HB3 PRO A 20 12.212 -0.458 6.710 1.00 62.23 H new ATOM 0 HG2 PRO A 20 9.846 -2.124 7.367 1.00 13.35 H new ATOM 0 HG3 PRO A 20 11.073 -1.470 8.433 1.00 13.35 H new ATOM 0 HD2 PRO A 20 8.541 -0.452 8.321 1.00 73.41 H new ATOM 0 HD3 PRO A 20 9.927 0.536 8.739 1.00 73.41 H new ATOM 291 N CYS A 21 10.195 0.516 3.350 1.00 61.51 N ATOM 292 CA CYS A 21 9.569 0.308 2.052 1.00 73.10 C ATOM 293 C CYS A 21 9.777 -1.130 1.558 1.00 12.11 C ATOM 294 O CYS A 21 9.046 -1.617 0.695 1.00 32.53 O ATOM 295 CB CYS A 21 10.113 1.312 1.046 1.00 64.11 C ATOM 296 SG CYS A 21 9.055 1.551 -0.406 1.00 63.02 S ATOM 0 H CYS A 21 10.959 1.192 3.339 1.00 61.51 H new ATOM 0 HA CYS A 21 8.496 0.464 2.158 1.00 73.10 H new ATOM 0 HB2 CYS A 21 10.250 2.272 1.544 1.00 64.11 H new ATOM 0 HB3 CYS A 21 11.097 0.981 0.715 1.00 64.11 H new ATOM 301 N SER A 22 10.749 -1.811 2.131 1.00 0.04 N ATOM 302 CA SER A 22 11.026 -3.190 1.801 1.00 45.41 C ATOM 303 C SER A 22 9.863 -4.133 2.203 1.00 1.02 C ATOM 304 O SER A 22 9.800 -5.263 1.740 1.00 54.34 O ATOM 305 CB SER A 22 12.322 -3.621 2.469 1.00 61.01 C ATOM 306 OG SER A 22 13.399 -2.779 2.065 1.00 3.23 O ATOM 0 H SER A 22 11.369 -1.420 2.840 1.00 0.04 H new ATOM 0 HA SER A 22 11.131 -3.263 0.718 1.00 45.41 H new ATOM 0 HB2 SER A 22 12.209 -3.582 3.552 1.00 61.01 H new ATOM 0 HB3 SER A 22 12.545 -4.656 2.209 1.00 61.01 H new ATOM 0 HG SER A 22 14.225 -3.070 2.506 1.00 3.23 H new ATOM 312 N ARG A 23 8.944 -3.655 3.058 1.00 22.12 N ATOM 313 CA ARG A 23 7.801 -4.477 3.489 1.00 2.21 C ATOM 314 C ARG A 23 6.694 -4.476 2.452 1.00 64.35 C ATOM 315 O ARG A 23 5.822 -5.347 2.468 1.00 50.34 O ATOM 316 CB ARG A 23 7.197 -3.973 4.803 1.00 10.54 C ATOM 317 CG ARG A 23 8.102 -4.015 6.005 1.00 22.12 C ATOM 318 CD ARG A 23 7.354 -3.541 7.239 1.00 72.21 C ATOM 319 NE ARG A 23 8.191 -3.563 8.436 1.00 52.42 N ATOM 320 CZ ARG A 23 7.824 -3.118 9.642 1.00 73.41 C ATOM 321 NH1 ARG A 23 6.597 -2.656 9.844 1.00 71.21 N ATOM 322 NH2 ARG A 23 8.683 -3.159 10.643 1.00 41.52 N ATOM 0 H ARG A 23 8.968 -2.718 3.460 1.00 22.12 H new ATOM 0 HA ARG A 23 8.196 -5.484 3.623 1.00 2.21 H new ATOM 0 HB2 ARG A 23 6.867 -2.944 4.657 1.00 10.54 H new ATOM 0 HB3 ARG A 23 6.308 -4.565 5.022 1.00 10.54 H new ATOM 0 HG2 ARG A 23 8.467 -5.030 6.159 1.00 22.12 H new ATOM 0 HG3 ARG A 23 8.975 -3.385 5.835 1.00 22.12 H new ATOM 0 HD2 ARG A 23 6.988 -2.528 7.073 1.00 72.21 H new ATOM 0 HD3 ARG A 23 6.481 -4.174 7.397 1.00 72.21 H new ATOM 0 HE ARG A 23 9.131 -3.949 8.344 1.00 52.42 H new ATOM 0 HH11 ARG A 23 5.926 -2.639 9.076 1.00 71.21 H new ATOM 0 HH12 ARG A 23 6.325 -2.318 10.767 1.00 71.21 H new ATOM 0 HH21 ARG A 23 9.622 -3.529 10.495 1.00 41.52 H new ATOM 0 HH22 ARG A 23 8.408 -2.821 11.565 1.00 41.52 H new ATOM 336 N ILE A 24 6.729 -3.506 1.558 1.00 63.13 N ATOM 337 CA ILE A 24 5.655 -3.302 0.602 1.00 43.00 C ATOM 338 C ILE A 24 5.567 -4.451 -0.416 1.00 34.31 C ATOM 339 O ILE A 24 6.558 -4.821 -1.038 1.00 61.34 O ATOM 340 CB ILE A 24 5.816 -1.966 -0.179 1.00 62.20 C ATOM 341 CG1 ILE A 24 5.936 -0.742 0.775 1.00 34.31 C ATOM 342 CG2 ILE A 24 4.638 -1.799 -1.122 1.00 20.53 C ATOM 343 CD1 ILE A 24 4.690 -0.391 1.561 1.00 22.14 C ATOM 0 H ILE A 24 7.497 -2.840 1.473 1.00 63.13 H new ATOM 0 HA ILE A 24 4.739 -3.268 1.192 1.00 43.00 H new ATOM 0 HB ILE A 24 6.744 -2.010 -0.750 1.00 62.20 H new ATOM 0 HG12 ILE A 24 6.745 -0.933 1.480 1.00 34.31 H new ATOM 0 HG13 ILE A 24 6.227 0.127 0.185 1.00 34.31 H new ATOM 0 HG21 ILE A 24 4.743 -0.865 -1.673 1.00 20.53 H new ATOM 0 HG22 ILE A 24 4.612 -2.633 -1.823 1.00 20.53 H new ATOM 0 HG23 ILE A 24 3.712 -1.779 -0.547 1.00 20.53 H new ATOM 0 HD11 ILE A 24 4.889 0.476 2.191 1.00 22.14 H new ATOM 0 HD12 ILE A 24 3.878 -0.160 0.872 1.00 22.14 H new ATOM 0 HD13 ILE A 24 4.405 -1.236 2.187 1.00 22.14 H new ATOM 355 N LYS A 25 4.388 -5.015 -0.546 1.00 51.53 N ATOM 356 CA LYS A 25 4.121 -6.020 -1.543 1.00 1.42 C ATOM 357 C LYS A 25 3.354 -5.380 -2.685 1.00 70.44 C ATOM 358 O LYS A 25 3.813 -5.335 -3.824 1.00 5.12 O ATOM 359 CB LYS A 25 3.261 -7.102 -0.956 1.00 13.42 C ATOM 360 CG LYS A 25 3.003 -8.235 -1.928 1.00 60.22 C ATOM 361 CD LYS A 25 1.943 -9.187 -1.436 1.00 0.02 C ATOM 362 CE LYS A 25 2.333 -9.920 -0.157 1.00 34.02 C ATOM 363 NZ LYS A 25 1.306 -10.907 0.261 1.00 35.33 N ATOM 0 H LYS A 25 3.585 -4.787 0.041 1.00 51.53 H new ATOM 0 HA LYS A 25 5.064 -6.441 -1.892 1.00 1.42 H new ATOM 0 HB2 LYS A 25 3.742 -7.498 -0.062 1.00 13.42 H new ATOM 0 HB3 LYS A 25 2.309 -6.674 -0.642 1.00 13.42 H new ATOM 0 HG2 LYS A 25 2.698 -7.822 -2.890 1.00 60.22 H new ATOM 0 HG3 LYS A 25 3.930 -8.784 -2.096 1.00 60.22 H new ATOM 0 HD2 LYS A 25 1.021 -8.633 -1.262 1.00 0.02 H new ATOM 0 HD3 LYS A 25 1.733 -9.919 -2.216 1.00 0.02 H new ATOM 0 HE2 LYS A 25 3.284 -10.430 -0.309 1.00 34.02 H new ATOM 0 HE3 LYS A 25 2.484 -9.195 0.643 1.00 34.02 H new ATOM 0 HZ1 LYS A 25 1.614 -11.380 1.134 1.00 35.33 H new ATOM 0 HZ2 LYS A 25 0.404 -10.418 0.432 1.00 35.33 H new ATOM 0 HZ3 LYS A 25 1.179 -11.615 -0.490 1.00 35.33 H new ATOM 377 N THR A 26 2.182 -4.887 -2.357 1.00 23.43 N ATOM 378 CA THR A 26 1.318 -4.242 -3.299 1.00 60.41 C ATOM 379 C THR A 26 0.566 -3.129 -2.578 1.00 52.25 C ATOM 380 O THR A 26 0.574 -3.078 -1.338 1.00 64.23 O ATOM 381 CB THR A 26 0.302 -5.259 -3.919 1.00 42.30 C ATOM 382 OG1 THR A 26 -0.481 -4.628 -4.938 1.00 2.12 O ATOM 383 CG2 THR A 26 -0.633 -5.830 -2.853 1.00 4.02 C ATOM 0 H THR A 26 1.803 -4.927 -1.411 1.00 23.43 H new ATOM 0 HA THR A 26 1.915 -3.832 -4.113 1.00 60.41 H new ATOM 0 HB THR A 26 0.881 -6.074 -4.353 1.00 42.30 H new ATOM 0 HG1 THR A 26 -1.110 -5.277 -5.317 1.00 2.12 H new ATOM 0 HG21 THR A 26 -1.326 -6.533 -3.316 1.00 4.02 H new ATOM 0 HG22 THR A 26 -0.046 -6.346 -2.093 1.00 4.02 H new ATOM 0 HG23 THR A 26 -1.194 -5.019 -2.389 1.00 4.02 H new ATOM 391 N TYR A 27 -0.052 -2.246 -3.324 1.00 21.30 N ATOM 392 CA TYR A 27 -0.833 -1.196 -2.735 1.00 63.33 C ATOM 393 C TYR A 27 -2.184 -1.138 -3.425 1.00 44.41 C ATOM 394 O TYR A 27 -2.359 -1.673 -4.519 1.00 71.31 O ATOM 395 CB TYR A 27 -0.130 0.187 -2.816 1.00 32.13 C ATOM 396 CG TYR A 27 0.012 0.753 -4.202 1.00 32.20 C ATOM 397 CD1 TYR A 27 -1.061 1.390 -4.798 1.00 13.15 C ATOM 398 CD2 TYR A 27 1.199 0.665 -4.904 1.00 22.32 C ATOM 399 CE1 TYR A 27 -0.978 1.919 -6.043 1.00 63.42 C ATOM 400 CE2 TYR A 27 1.300 1.203 -6.180 1.00 31.13 C ATOM 401 CZ TYR A 27 0.204 1.830 -6.743 1.00 12.12 C ATOM 402 OH TYR A 27 0.291 2.375 -8.002 1.00 34.53 O ATOM 0 H TYR A 27 -0.026 -2.237 -4.344 1.00 21.30 H new ATOM 0 HA TYR A 27 -0.956 -1.423 -1.676 1.00 63.33 H new ATOM 0 HB2 TYR A 27 -0.689 0.897 -2.206 1.00 32.13 H new ATOM 0 HB3 TYR A 27 0.862 0.099 -2.373 1.00 32.13 H new ATOM 0 HD1 TYR A 27 -1.992 1.468 -4.256 1.00 13.15 H new ATOM 0 HD2 TYR A 27 2.052 0.175 -4.458 1.00 22.32 H new ATOM 0 HE1 TYR A 27 -1.834 2.408 -6.484 1.00 63.42 H new ATOM 0 HE2 TYR A 27 2.228 1.132 -6.729 1.00 31.13 H new ATOM 0 HH TYR A 27 1.191 2.229 -8.360 1.00 34.53 H new ATOM 412 N THR A 28 -3.113 -0.524 -2.785 1.00 5.33 N ATOM 413 CA THR A 28 -4.426 -0.316 -3.306 1.00 34.00 C ATOM 414 C THR A 28 -4.862 1.078 -2.911 1.00 14.32 C ATOM 415 O THR A 28 -4.939 1.386 -1.726 1.00 51.02 O ATOM 416 CB THR A 28 -5.417 -1.330 -2.711 1.00 61.41 C ATOM 417 OG1 THR A 28 -4.918 -2.664 -2.905 1.00 53.12 O ATOM 418 CG2 THR A 28 -6.787 -1.205 -3.375 1.00 33.41 C ATOM 0 H THR A 28 -2.980 -0.137 -1.851 1.00 5.33 H new ATOM 0 HA THR A 28 -4.412 -0.440 -4.389 1.00 34.00 H new ATOM 0 HB THR A 28 -5.523 -1.122 -1.646 1.00 61.41 H new ATOM 0 HG1 THR A 28 -5.550 -3.308 -2.524 1.00 53.12 H new ATOM 0 HG21 THR A 28 -7.471 -1.932 -2.938 1.00 33.41 H new ATOM 0 HG22 THR A 28 -7.177 -0.199 -3.218 1.00 33.41 H new ATOM 0 HG23 THR A 28 -6.692 -1.394 -4.444 1.00 33.41 H new ATOM 426 N ILE A 29 -5.104 1.911 -3.858 1.00 20.25 N ATOM 427 CA ILE A 29 -5.585 3.237 -3.561 1.00 34.45 C ATOM 428 C ILE A 29 -7.115 3.215 -3.610 1.00 10.50 C ATOM 429 O ILE A 29 -7.702 2.694 -4.564 1.00 42.04 O ATOM 430 CB ILE A 29 -5.021 4.308 -4.544 1.00 51.23 C ATOM 431 CG1 ILE A 29 -3.464 4.316 -4.531 1.00 53.45 C ATOM 432 CG2 ILE A 29 -5.555 5.693 -4.176 1.00 32.01 C ATOM 433 CD1 ILE A 29 -2.854 5.316 -5.487 1.00 60.44 C ATOM 0 H ILE A 29 -4.981 1.710 -4.850 1.00 20.25 H new ATOM 0 HA ILE A 29 -5.237 3.520 -2.567 1.00 34.45 H new ATOM 0 HB ILE A 29 -5.352 4.052 -5.550 1.00 51.23 H new ATOM 0 HG12 ILE A 29 -3.119 4.535 -3.521 1.00 53.45 H new ATOM 0 HG13 ILE A 29 -3.102 3.319 -4.782 1.00 53.45 H new ATOM 0 HG21 ILE A 29 -5.155 6.433 -4.869 1.00 32.01 H new ATOM 0 HG22 ILE A 29 -6.643 5.691 -4.236 1.00 32.01 H new ATOM 0 HG23 ILE A 29 -5.248 5.943 -3.161 1.00 32.01 H new ATOM 0 HD11 ILE A 29 -1.767 5.264 -5.423 1.00 60.44 H new ATOM 0 HD12 ILE A 29 -3.169 5.085 -6.505 1.00 60.44 H new ATOM 0 HD13 ILE A 29 -3.186 6.320 -5.224 1.00 60.44 H new ATOM 445 N THR A 30 -7.744 3.742 -2.599 1.00 71.35 N ATOM 446 CA THR A 30 -9.180 3.725 -2.506 1.00 71.13 C ATOM 447 C THR A 30 -9.792 5.067 -2.885 1.00 20.24 C ATOM 448 O THR A 30 -9.445 6.115 -2.320 1.00 11.12 O ATOM 449 CB THR A 30 -9.637 3.314 -1.084 1.00 25.22 C ATOM 450 OG1 THR A 30 -9.019 4.167 -0.099 1.00 15.52 O ATOM 451 CG2 THR A 30 -9.271 1.863 -0.798 1.00 72.35 C ATOM 0 H THR A 30 -7.278 4.197 -1.814 1.00 71.35 H new ATOM 0 HA THR A 30 -9.536 2.983 -3.221 1.00 71.13 H new ATOM 0 HB THR A 30 -10.720 3.421 -1.031 1.00 25.22 H new ATOM 0 HG1 THR A 30 -9.315 3.901 0.796 1.00 15.52 H new ATOM 0 HG21 THR A 30 -9.601 1.596 0.206 1.00 72.35 H new ATOM 0 HG22 THR A 30 -9.759 1.214 -1.525 1.00 72.35 H new ATOM 0 HG23 THR A 30 -8.190 1.739 -0.869 1.00 72.35 H new ATOM 511 N ARG A 35 -9.596 8.580 0.866 1.00 43.13 N ATOM 512 CA ARG A 35 -8.550 8.359 -0.095 1.00 50.43 C ATOM 513 C ARG A 35 -7.384 7.788 0.656 1.00 34.52 C ATOM 514 O ARG A 35 -6.722 8.486 1.421 1.00 55.32 O ATOM 515 CB ARG A 35 -8.149 9.679 -0.766 1.00 73.32 C ATOM 516 CG ARG A 35 -7.132 9.553 -1.899 1.00 72.15 C ATOM 517 CD ARG A 35 -7.677 8.734 -3.070 1.00 43.22 C ATOM 518 NE ARG A 35 -8.939 9.289 -3.572 1.00 43.32 N ATOM 519 CZ ARG A 35 -9.236 9.517 -4.849 1.00 32.10 C ATOM 520 NH1 ARG A 35 -8.361 9.248 -5.807 1.00 72.33 N ATOM 521 NH2 ARG A 35 -10.422 10.008 -5.170 1.00 41.03 N ATOM 0 HA ARG A 35 -8.884 7.680 -0.880 1.00 50.43 H new ATOM 0 HB2 ARG A 35 -9.047 10.156 -1.158 1.00 73.32 H new ATOM 0 HB3 ARG A 35 -7.741 10.345 -0.006 1.00 73.32 H new ATOM 0 HG2 ARG A 35 -6.855 10.547 -2.250 1.00 72.15 H new ATOM 0 HG3 ARG A 35 -6.224 9.084 -1.520 1.00 72.15 H new ATOM 0 HD2 ARG A 35 -6.942 8.713 -3.874 1.00 43.22 H new ATOM 0 HD3 ARG A 35 -7.832 7.703 -2.753 1.00 43.22 H new ATOM 0 HE ARG A 35 -9.652 9.521 -2.881 1.00 43.32 H new ATOM 0 HH11 ARG A 35 -7.447 8.862 -5.569 1.00 72.33 H new ATOM 0 HH12 ARG A 35 -8.601 9.427 -6.782 1.00 72.33 H new ATOM 0 HH21 ARG A 35 -11.105 10.210 -4.440 1.00 41.03 H new ATOM 0 HH22 ARG A 35 -10.653 10.184 -6.148 1.00 41.03 H new ATOM 535 N ALA A 36 -7.137 6.548 0.455 1.00 12.24 N ATOM 536 CA ALA A 36 -6.127 5.878 1.179 1.00 14.43 C ATOM 537 C ALA A 36 -5.395 4.963 0.288 1.00 21.41 C ATOM 538 O ALA A 36 -5.984 4.351 -0.593 1.00 34.15 O ATOM 539 CB ALA A 36 -6.760 5.075 2.312 1.00 1.24 C ATOM 0 H ALA A 36 -7.633 5.967 -0.220 1.00 12.24 H new ATOM 0 HA ALA A 36 -5.435 6.614 1.590 1.00 14.43 H new ATOM 0 HB1 ALA A 36 -5.980 4.558 2.871 1.00 1.24 H new ATOM 0 HB2 ALA A 36 -7.298 5.749 2.979 1.00 1.24 H new ATOM 0 HB3 ALA A 36 -7.454 4.344 1.897 1.00 1.24 H new ATOM 545 N VAL A 37 -4.124 4.889 0.462 1.00 13.43 N ATOM 546 CA VAL A 37 -3.385 3.913 -0.203 1.00 75.15 C ATOM 547 C VAL A 37 -3.038 2.834 0.804 1.00 35.41 C ATOM 548 O VAL A 37 -2.356 3.068 1.817 1.00 24.33 O ATOM 549 CB VAL A 37 -2.159 4.485 -0.951 1.00 74.23 C ATOM 550 CG1 VAL A 37 -1.264 5.256 -0.032 1.00 21.22 C ATOM 551 CG2 VAL A 37 -1.397 3.386 -1.656 1.00 3.44 C ATOM 0 H VAL A 37 -3.583 5.505 1.068 1.00 13.43 H new ATOM 0 HA VAL A 37 -3.983 3.476 -1.003 1.00 75.15 H new ATOM 0 HB VAL A 37 -2.528 5.180 -1.705 1.00 74.23 H new ATOM 0 HG11 VAL A 37 -0.413 5.643 -0.593 1.00 21.22 H new ATOM 0 HG12 VAL A 37 -1.819 6.086 0.404 1.00 21.22 H new ATOM 0 HG13 VAL A 37 -0.907 4.601 0.763 1.00 21.22 H new ATOM 0 HG21 VAL A 37 -0.539 3.813 -2.175 1.00 3.44 H new ATOM 0 HG22 VAL A 37 -1.052 2.656 -0.924 1.00 3.44 H new ATOM 0 HG23 VAL A 37 -2.050 2.896 -2.378 1.00 3.44 H new ATOM 561 N ILE A 38 -3.576 1.698 0.572 1.00 53.14 N ATOM 562 CA ILE A 38 -3.435 0.594 1.454 1.00 53.43 C ATOM 563 C ILE A 38 -2.350 -0.308 0.945 1.00 25.04 C ATOM 564 O ILE A 38 -2.429 -0.825 -0.157 1.00 11.21 O ATOM 565 CB ILE A 38 -4.779 -0.181 1.592 1.00 71.02 C ATOM 566 CG1 ILE A 38 -5.873 0.766 2.123 1.00 25.03 C ATOM 567 CG2 ILE A 38 -4.629 -1.403 2.507 1.00 31.32 C ATOM 568 CD1 ILE A 38 -7.236 0.127 2.266 1.00 33.35 C ATOM 0 H ILE A 38 -4.141 1.500 -0.254 1.00 53.14 H new ATOM 0 HA ILE A 38 -3.164 0.959 2.444 1.00 53.43 H new ATOM 0 HB ILE A 38 -5.069 -0.546 0.607 1.00 71.02 H new ATOM 0 HG12 ILE A 38 -5.562 1.152 3.094 1.00 25.03 H new ATOM 0 HG13 ILE A 38 -5.954 1.621 1.451 1.00 25.03 H new ATOM 0 HG21 ILE A 38 -5.585 -1.921 2.582 1.00 31.32 H new ATOM 0 HG22 ILE A 38 -3.881 -2.079 2.092 1.00 31.32 H new ATOM 0 HG23 ILE A 38 -4.314 -1.078 3.499 1.00 31.32 H new ATOM 0 HD11 ILE A 38 -7.945 0.863 2.645 1.00 33.35 H new ATOM 0 HD12 ILE A 38 -7.572 -0.234 1.294 1.00 33.35 H new ATOM 0 HD13 ILE A 38 -7.174 -0.709 2.962 1.00 33.35 H new ATOM 580 N PHE A 39 -1.347 -0.464 1.731 1.00 31.21 N ATOM 581 CA PHE A 39 -0.237 -1.281 1.396 1.00 21.24 C ATOM 582 C PHE A 39 -0.351 -2.580 2.064 1.00 74.14 C ATOM 583 O PHE A 39 -0.634 -2.656 3.262 1.00 5.32 O ATOM 584 CB PHE A 39 1.073 -0.629 1.780 1.00 24.50 C ATOM 585 CG PHE A 39 1.369 0.583 0.995 1.00 32.14 C ATOM 586 CD1 PHE A 39 1.976 0.471 -0.235 1.00 71.23 C ATOM 587 CD2 PHE A 39 1.047 1.828 1.468 1.00 71.12 C ATOM 588 CE1 PHE A 39 2.250 1.573 -0.985 1.00 51.22 C ATOM 589 CE2 PHE A 39 1.321 2.937 0.723 1.00 4.14 C ATOM 590 CZ PHE A 39 1.927 2.802 -0.511 1.00 74.23 C ATOM 0 H PHE A 39 -1.273 -0.018 2.645 1.00 31.21 H new ATOM 0 HA PHE A 39 -0.243 -1.419 0.315 1.00 21.24 H new ATOM 0 HB2 PHE A 39 1.047 -0.371 2.839 1.00 24.50 H new ATOM 0 HB3 PHE A 39 1.882 -1.347 1.647 1.00 24.50 H new ATOM 0 HD1 PHE A 39 2.239 -0.507 -0.611 1.00 71.23 H new ATOM 0 HD2 PHE A 39 0.575 1.931 2.434 1.00 71.12 H new ATOM 0 HE1 PHE A 39 2.721 1.470 -1.951 1.00 51.22 H new ATOM 0 HE2 PHE A 39 1.065 3.917 1.097 1.00 4.14 H new ATOM 0 HZ PHE A 39 2.145 3.680 -1.101 1.00 74.23 H new ATOM 600 N ILE A 40 -0.169 -3.596 1.326 1.00 62.21 N ATOM 601 CA ILE A 40 -0.195 -4.881 1.875 1.00 11.32 C ATOM 602 C ILE A 40 1.246 -5.294 2.003 1.00 41.02 C ATOM 603 O ILE A 40 2.023 -5.133 1.048 1.00 41.53 O ATOM 604 CB ILE A 40 -0.943 -5.892 0.976 1.00 64.35 C ATOM 605 CG1 ILE A 40 -2.248 -5.278 0.415 1.00 54.02 C ATOM 606 CG2 ILE A 40 -1.279 -7.121 1.803 1.00 22.01 C ATOM 607 CD1 ILE A 40 -3.263 -4.843 1.474 1.00 30.12 C ATOM 0 H ILE A 40 0.003 -3.559 0.321 1.00 62.21 H new ATOM 0 HA ILE A 40 -0.723 -4.871 2.828 1.00 11.32 H new ATOM 0 HB ILE A 40 -0.303 -6.158 0.135 1.00 64.35 H new ATOM 0 HG12 ILE A 40 -1.991 -4.414 -0.198 1.00 54.02 H new ATOM 0 HG13 ILE A 40 -2.721 -6.007 -0.243 1.00 54.02 H new ATOM 0 HG21 ILE A 40 -1.808 -7.844 1.182 1.00 22.01 H new ATOM 0 HG22 ILE A 40 -0.359 -7.569 2.179 1.00 22.01 H new ATOM 0 HG23 ILE A 40 -1.912 -6.833 2.642 1.00 22.01 H new ATOM 0 HD11 ILE A 40 -4.143 -4.426 0.985 1.00 30.12 H new ATOM 0 HD12 ILE A 40 -3.556 -5.705 2.073 1.00 30.12 H new ATOM 0 HD13 ILE A 40 -2.814 -4.088 2.119 1.00 30.12 H new ATOM 619 N THR A 41 1.628 -5.753 3.146 1.00 21.32 N ATOM 620 CA THR A 41 2.983 -6.141 3.365 1.00 52.01 C ATOM 621 C THR A 41 3.221 -7.546 2.835 1.00 51.35 C ATOM 622 O THR A 41 2.266 -8.277 2.533 1.00 30.24 O ATOM 623 CB THR A 41 3.349 -6.064 4.863 1.00 54.02 C ATOM 624 OG1 THR A 41 2.456 -6.895 5.642 1.00 2.55 O ATOM 625 CG2 THR A 41 3.269 -4.626 5.358 1.00 11.52 C ATOM 0 H THR A 41 1.015 -5.870 3.953 1.00 21.32 H new ATOM 0 HA THR A 41 3.625 -5.446 2.825 1.00 52.01 H new ATOM 0 HB THR A 41 4.370 -6.425 4.984 1.00 54.02 H new ATOM 0 HG1 THR A 41 2.700 -6.838 6.590 1.00 2.55 H new ATOM 0 HG21 THR A 41 3.530 -4.590 6.416 1.00 11.52 H new ATOM 0 HG22 THR A 41 3.965 -4.007 4.791 1.00 11.52 H new ATOM 0 HG23 THR A 41 2.255 -4.250 5.222 1.00 11.52 H new ATOM 633 N LYS A 42 4.475 -7.935 2.726 1.00 63.03 N ATOM 634 CA LYS A 42 4.816 -9.270 2.266 1.00 21.52 C ATOM 635 C LYS A 42 4.510 -10.298 3.346 1.00 44.42 C ATOM 636 O LYS A 42 4.492 -11.501 3.093 1.00 23.40 O ATOM 637 CB LYS A 42 6.269 -9.345 1.837 1.00 10.33 C ATOM 638 CG LYS A 42 6.615 -8.391 0.701 1.00 62.13 C ATOM 639 CD LYS A 42 8.076 -8.487 0.309 1.00 64.13 C ATOM 640 CE LYS A 42 8.989 -8.169 1.480 1.00 30.53 C ATOM 641 NZ LYS A 42 10.404 -8.190 1.096 1.00 4.32 N ATOM 0 H LYS A 42 5.277 -7.346 2.950 1.00 63.03 H new ATOM 0 HA LYS A 42 4.203 -9.498 1.394 1.00 21.52 H new ATOM 0 HB2 LYS A 42 6.905 -9.123 2.694 1.00 10.33 H new ATOM 0 HB3 LYS A 42 6.496 -10.365 1.527 1.00 10.33 H new ATOM 0 HG2 LYS A 42 5.991 -8.615 -0.164 1.00 62.13 H new ATOM 0 HG3 LYS A 42 6.386 -7.369 1.003 1.00 62.13 H new ATOM 0 HD2 LYS A 42 8.290 -9.491 -0.058 1.00 64.13 H new ATOM 0 HD3 LYS A 42 8.280 -7.798 -0.510 1.00 64.13 H new ATOM 0 HE2 LYS A 42 8.737 -7.187 1.880 1.00 30.53 H new ATOM 0 HE3 LYS A 42 8.819 -8.892 2.278 1.00 30.53 H new ATOM 0 HZ1 LYS A 42 10.931 -8.807 1.747 1.00 4.32 H new ATOM 0 HZ2 LYS A 42 10.495 -8.552 0.125 1.00 4.32 H new ATOM 0 HZ3 LYS A 42 10.791 -7.226 1.143 1.00 4.32 H new ATOM 655 N ARG A 43 4.250 -9.804 4.545 1.00 5.42 N ATOM 656 CA ARG A 43 3.860 -10.638 5.660 1.00 72.34 C ATOM 657 C ARG A 43 2.358 -10.955 5.457 1.00 63.24 C ATOM 658 O ARG A 43 1.858 -11.962 5.915 1.00 35.23 O ATOM 659 CB ARG A 43 4.168 -9.827 6.973 1.00 2.44 C ATOM 660 CG ARG A 43 4.287 -10.584 8.337 1.00 12.03 C ATOM 661 CD ARG A 43 2.978 -10.832 9.104 1.00 2.53 C ATOM 662 NE ARG A 43 2.087 -11.788 8.489 1.00 64.55 N ATOM 663 CZ ARG A 43 0.993 -12.289 9.059 1.00 43.22 C ATOM 664 NH1 ARG A 43 0.652 -11.925 10.294 1.00 40.33 N ATOM 665 NH2 ARG A 43 0.241 -13.153 8.393 1.00 21.34 N ATOM 0 H ARG A 43 4.305 -8.810 4.769 1.00 5.42 H new ATOM 0 HA ARG A 43 4.398 -11.583 5.732 1.00 72.34 H new ATOM 0 HB2 ARG A 43 5.104 -9.292 6.814 1.00 2.44 H new ATOM 0 HB3 ARG A 43 3.386 -9.076 7.084 1.00 2.44 H new ATOM 0 HG2 ARG A 43 4.761 -11.548 8.151 1.00 12.03 H new ATOM 0 HG3 ARG A 43 4.958 -10.018 8.983 1.00 12.03 H new ATOM 0 HD2 ARG A 43 3.222 -11.178 10.108 1.00 2.53 H new ATOM 0 HD3 ARG A 43 2.452 -9.884 9.212 1.00 2.53 H new ATOM 0 HE ARG A 43 2.313 -12.103 7.546 1.00 64.55 H new ATOM 0 HH11 ARG A 43 1.230 -11.260 10.807 1.00 40.33 H new ATOM 0 HH12 ARG A 43 -0.187 -12.312 10.726 1.00 40.33 H new ATOM 0 HH21 ARG A 43 0.501 -13.432 7.447 1.00 21.34 H new ATOM 0 HH22 ARG A 43 -0.598 -13.539 8.826 1.00 21.34 H new ATOM 679 N GLY A 44 1.695 -10.132 4.643 1.00 43.45 N ATOM 680 CA GLY A 44 0.296 -10.349 4.311 1.00 32.21 C ATOM 681 C GLY A 44 -0.657 -9.489 5.091 1.00 32.32 C ATOM 682 O GLY A 44 -1.859 -9.764 5.135 1.00 1.35 O ATOM 0 H GLY A 44 2.109 -9.310 4.204 1.00 43.45 H new ATOM 0 HA2 GLY A 44 0.152 -10.160 3.247 1.00 32.21 H new ATOM 0 HA3 GLY A 44 0.050 -11.396 4.485 1.00 32.21 H new ATOM 686 N LEU A 45 -0.151 -8.456 5.705 1.00 11.23 N ATOM 687 CA LEU A 45 -0.997 -7.576 6.468 1.00 63.23 C ATOM 688 C LEU A 45 -1.324 -6.360 5.692 1.00 25.11 C ATOM 689 O LEU A 45 -0.575 -5.945 4.814 1.00 4.41 O ATOM 690 CB LEU A 45 -0.373 -7.219 7.790 1.00 15.22 C ATOM 691 CG LEU A 45 -0.051 -8.395 8.681 1.00 51.42 C ATOM 692 CD1 LEU A 45 0.456 -7.922 10.010 1.00 72.30 C ATOM 693 CD2 LEU A 45 -1.248 -9.330 8.838 1.00 33.44 C ATOM 0 H LEU A 45 0.837 -8.202 5.694 1.00 11.23 H new ATOM 0 HA LEU A 45 -1.925 -8.108 6.677 1.00 63.23 H new ATOM 0 HB2 LEU A 45 0.545 -6.662 7.603 1.00 15.22 H new ATOM 0 HB3 LEU A 45 -1.048 -6.551 8.325 1.00 15.22 H new ATOM 0 HG LEU A 45 0.739 -8.973 8.202 1.00 51.42 H new ATOM 0 HD11 LEU A 45 0.683 -8.782 10.640 1.00 72.30 H new ATOM 0 HD12 LEU A 45 1.359 -7.330 9.865 1.00 72.30 H new ATOM 0 HD13 LEU A 45 -0.306 -7.310 10.493 1.00 72.30 H new ATOM 0 HD21 LEU A 45 -0.976 -10.163 9.486 1.00 33.44 H new ATOM 0 HD22 LEU A 45 -2.081 -8.783 9.280 1.00 33.44 H new ATOM 0 HD23 LEU A 45 -1.542 -9.712 7.860 1.00 33.44 H new ATOM 705 N LYS A 46 -2.418 -5.791 6.021 1.00 70.35 N ATOM 706 CA LYS A 46 -2.932 -4.664 5.321 1.00 42.13 C ATOM 707 C LYS A 46 -2.764 -3.410 6.156 1.00 74.54 C ATOM 708 O LYS A 46 -3.270 -3.302 7.278 1.00 64.43 O ATOM 709 CB LYS A 46 -4.384 -4.941 4.950 1.00 73.51 C ATOM 710 CG LYS A 46 -5.264 -5.215 6.147 1.00 44.54 C ATOM 711 CD LYS A 46 -6.565 -5.867 5.757 1.00 62.35 C ATOM 712 CE LYS A 46 -7.343 -5.039 4.741 1.00 0.11 C ATOM 713 NZ LYS A 46 -8.690 -5.601 4.484 1.00 62.50 N ATOM 0 H LYS A 46 -3.000 -6.097 6.801 1.00 70.35 H new ATOM 0 HA LYS A 46 -2.377 -4.495 4.398 1.00 42.13 H new ATOM 0 HB2 LYS A 46 -4.782 -4.086 4.403 1.00 73.51 H new ATOM 0 HB3 LYS A 46 -4.423 -5.796 4.276 1.00 73.51 H new ATOM 0 HG2 LYS A 46 -4.732 -5.859 6.848 1.00 44.54 H new ATOM 0 HG3 LYS A 46 -5.470 -4.279 6.667 1.00 44.54 H new ATOM 0 HD2 LYS A 46 -6.364 -6.854 5.341 1.00 62.35 H new ATOM 0 HD3 LYS A 46 -7.176 -6.015 6.647 1.00 62.35 H new ATOM 0 HE2 LYS A 46 -7.440 -4.016 5.105 1.00 0.11 H new ATOM 0 HE3 LYS A 46 -6.784 -4.993 3.806 1.00 0.11 H new ATOM 0 HZ1 LYS A 46 -9.186 -5.009 3.788 1.00 62.50 H new ATOM 0 HZ2 LYS A 46 -8.598 -6.568 4.113 1.00 62.50 H new ATOM 0 HZ3 LYS A 46 -9.233 -5.621 5.371 1.00 62.50 H new ATOM 727 N VAL A 47 -2.027 -2.504 5.628 1.00 42.33 N ATOM 728 CA VAL A 47 -1.728 -1.249 6.304 1.00 13.23 C ATOM 729 C VAL A 47 -2.244 -0.086 5.455 1.00 1.05 C ATOM 730 O VAL A 47 -2.252 -0.177 4.250 1.00 61.21 O ATOM 731 CB VAL A 47 -0.186 -1.091 6.535 1.00 14.43 C ATOM 732 CG1 VAL A 47 0.146 0.171 7.327 1.00 33.23 C ATOM 733 CG2 VAL A 47 0.398 -2.323 7.221 1.00 41.22 C ATOM 0 H VAL A 47 -1.599 -2.592 4.706 1.00 42.33 H new ATOM 0 HA VAL A 47 -2.220 -1.248 7.277 1.00 13.23 H new ATOM 0 HB VAL A 47 0.274 -0.994 5.552 1.00 14.43 H new ATOM 0 HG11 VAL A 47 1.225 0.241 7.464 1.00 33.23 H new ATOM 0 HG12 VAL A 47 -0.208 1.046 6.782 1.00 33.23 H new ATOM 0 HG13 VAL A 47 -0.342 0.128 8.301 1.00 33.23 H new ATOM 0 HG21 VAL A 47 1.469 -2.184 7.368 1.00 41.22 H new ATOM 0 HG22 VAL A 47 -0.086 -2.465 8.188 1.00 41.22 H new ATOM 0 HG23 VAL A 47 0.228 -3.201 6.598 1.00 41.22 H new ATOM 743 N CYS A 48 -2.655 0.997 6.064 1.00 50.23 N ATOM 744 CA CYS A 48 -3.150 2.117 5.296 1.00 62.05 C ATOM 745 C CYS A 48 -2.343 3.362 5.586 1.00 1.15 C ATOM 746 O CYS A 48 -2.081 3.713 6.748 1.00 43.32 O ATOM 747 CB CYS A 48 -4.638 2.348 5.529 1.00 72.32 C ATOM 748 SG CYS A 48 -5.115 2.692 7.257 1.00 61.30 S ATOM 0 H CYS A 48 -2.658 1.130 7.075 1.00 50.23 H new ATOM 0 HA CYS A 48 -3.029 1.876 4.240 1.00 62.05 H new ATOM 0 HB2 CYS A 48 -4.960 3.183 4.908 1.00 72.32 H new ATOM 0 HB3 CYS A 48 -5.183 1.468 5.188 1.00 72.32 H new ATOM 0 HG CYS A 48 -4.110 3.224 7.887 1.00 61.30 H new ATOM 753 N ALA A 49 -1.942 4.013 4.537 1.00 75.51 N ATOM 754 CA ALA A 49 -1.054 5.130 4.614 1.00 42.41 C ATOM 755 C ALA A 49 -1.593 6.310 3.834 1.00 31.33 C ATOM 756 O ALA A 49 -2.382 6.135 2.893 1.00 10.12 O ATOM 757 CB ALA A 49 0.304 4.716 4.110 1.00 15.32 C ATOM 0 H ALA A 49 -2.229 3.778 3.587 1.00 75.51 H new ATOM 0 HA ALA A 49 -0.967 5.448 5.653 1.00 42.41 H new ATOM 0 HB1 ALA A 49 0.987 5.564 4.166 1.00 15.32 H new ATOM 0 HB2 ALA A 49 0.687 3.901 4.724 1.00 15.32 H new ATOM 0 HB3 ALA A 49 0.222 4.384 3.075 1.00 15.32 H new ATOM 763 N ASP A 50 -1.205 7.502 4.248 1.00 54.33 N ATOM 764 CA ASP A 50 -1.644 8.732 3.594 1.00 52.24 C ATOM 765 C ASP A 50 -0.907 8.891 2.273 1.00 14.32 C ATOM 766 O ASP A 50 0.314 8.951 2.247 1.00 43.54 O ATOM 767 CB ASP A 50 -1.369 9.948 4.499 1.00 42.24 C ATOM 768 CG ASP A 50 -1.774 11.277 3.876 1.00 20.34 C ATOM 769 OD1 ASP A 50 -1.006 11.825 3.075 1.00 43.23 O ATOM 770 OD2 ASP A 50 -2.850 11.812 4.219 1.00 11.52 O ATOM 0 H ASP A 50 -0.581 7.650 5.041 1.00 54.33 H new ATOM 0 HA ASP A 50 -2.717 8.674 3.408 1.00 52.24 H new ATOM 0 HB2 ASP A 50 -1.905 9.819 5.439 1.00 42.24 H new ATOM 0 HB3 ASP A 50 -0.306 9.978 4.740 1.00 42.24 H new ATOM 775 N PRO A 51 -1.645 8.975 1.155 1.00 14.14 N ATOM 776 CA PRO A 51 -1.059 9.026 -0.195 1.00 52.31 C ATOM 777 C PRO A 51 -0.241 10.294 -0.492 1.00 12.42 C ATOM 778 O PRO A 51 0.417 10.379 -1.534 1.00 11.11 O ATOM 779 CB PRO A 51 -2.277 8.941 -1.121 1.00 30.20 C ATOM 780 CG PRO A 51 -3.415 9.432 -0.300 1.00 21.35 C ATOM 781 CD PRO A 51 -3.124 9.025 1.113 1.00 33.12 C ATOM 0 HA PRO A 51 -0.335 8.222 -0.326 1.00 52.31 H new ATOM 0 HB2 PRO A 51 -2.139 9.553 -2.012 1.00 30.20 H new ATOM 0 HB3 PRO A 51 -2.446 7.919 -1.459 1.00 30.20 H new ATOM 0 HG2 PRO A 51 -3.513 10.515 -0.380 1.00 21.35 H new ATOM 0 HG3 PRO A 51 -4.356 9.001 -0.643 1.00 21.35 H new ATOM 0 HD2 PRO A 51 -3.523 9.744 1.829 1.00 33.12 H new ATOM 0 HD3 PRO A 51 -3.566 8.058 1.352 1.00 33.12 H new ATOM 789 N GLN A 52 -0.289 11.268 0.392 1.00 21.42 N ATOM 790 CA GLN A 52 0.442 12.504 0.193 1.00 54.35 C ATOM 791 C GLN A 52 1.753 12.479 0.986 1.00 40.31 C ATOM 792 O GLN A 52 2.604 13.353 0.831 1.00 22.31 O ATOM 793 CB GLN A 52 -0.414 13.711 0.597 1.00 0.31 C ATOM 794 CG GLN A 52 -1.722 13.859 -0.185 1.00 14.21 C ATOM 795 CD GLN A 52 -1.519 14.088 -1.679 1.00 72.21 C ATOM 796 OE1 GLN A 52 -1.411 15.223 -2.135 1.00 21.30 O ATOM 797 NE2 GLN A 52 -1.489 13.029 -2.448 1.00 44.41 N ATOM 0 H GLN A 52 -0.827 11.229 1.257 1.00 21.42 H new ATOM 0 HA GLN A 52 0.681 12.599 -0.866 1.00 54.35 H new ATOM 0 HB2 GLN A 52 -0.648 13.634 1.659 1.00 0.31 H new ATOM 0 HB3 GLN A 52 0.176 14.618 0.466 1.00 0.31 H new ATOM 0 HG2 GLN A 52 -2.324 12.962 -0.042 1.00 14.21 H new ATOM 0 HG3 GLN A 52 -2.290 14.693 0.228 1.00 14.21 H new ATOM 0 HE21 GLN A 52 -1.581 12.099 -2.039 1.00 44.41 H new ATOM 0 HE22 GLN A 52 -1.373 13.134 -3.456 1.00 44.41 H new ATOM 806 N ALA A 53 1.906 11.468 1.840 1.00 51.03 N ATOM 807 CA ALA A 53 3.125 11.294 2.621 1.00 4.34 C ATOM 808 C ALA A 53 4.259 10.944 1.699 1.00 32.11 C ATOM 809 O ALA A 53 4.139 10.044 0.877 1.00 61.13 O ATOM 810 CB ALA A 53 2.939 10.229 3.685 1.00 4.12 C ATOM 0 H ALA A 53 1.196 10.755 2.007 1.00 51.03 H new ATOM 0 HA ALA A 53 3.358 12.227 3.133 1.00 4.34 H new ATOM 0 HB1 ALA A 53 3.862 10.118 4.254 1.00 4.12 H new ATOM 0 HB2 ALA A 53 2.132 10.522 4.356 1.00 4.12 H new ATOM 0 HB3 ALA A 53 2.689 9.280 3.210 1.00 4.12 H new ATOM 816 N THR A 54 5.358 11.650 1.848 1.00 41.32 N ATOM 817 CA THR A 54 6.514 11.529 0.976 1.00 3.22 C ATOM 818 C THR A 54 7.038 10.089 0.905 1.00 51.14 C ATOM 819 O THR A 54 7.464 9.626 -0.164 1.00 11.31 O ATOM 820 CB THR A 54 7.628 12.468 1.465 1.00 21.15 C ATOM 821 OG1 THR A 54 7.080 13.783 1.604 1.00 5.41 O ATOM 822 CG2 THR A 54 8.787 12.518 0.477 1.00 34.22 C ATOM 0 H THR A 54 5.479 12.338 2.591 1.00 41.32 H new ATOM 0 HA THR A 54 6.202 11.811 -0.030 1.00 3.22 H new ATOM 0 HB THR A 54 8.008 12.095 2.416 1.00 21.15 H new ATOM 0 HG1 THR A 54 7.777 14.396 1.917 1.00 5.41 H new ATOM 0 HG21 THR A 54 9.557 13.191 0.853 1.00 34.22 H new ATOM 0 HG22 THR A 54 9.206 11.519 0.356 1.00 34.22 H new ATOM 0 HG23 THR A 54 8.428 12.880 -0.487 1.00 34.22 H new ATOM 830 N TRP A 55 6.952 9.371 2.015 1.00 53.12 N ATOM 831 CA TRP A 55 7.469 8.002 2.046 1.00 53.13 C ATOM 832 C TRP A 55 6.515 7.072 1.292 1.00 72.31 C ATOM 833 O TRP A 55 6.929 6.114 0.635 1.00 51.23 O ATOM 834 CB TRP A 55 7.699 7.508 3.484 1.00 35.34 C ATOM 835 CG TRP A 55 6.463 7.267 4.285 1.00 4.12 C ATOM 836 CD1 TRP A 55 5.758 8.174 4.981 1.00 64.25 C ATOM 837 CD2 TRP A 55 5.802 6.013 4.477 1.00 15.15 C ATOM 838 NE1 TRP A 55 4.696 7.579 5.601 1.00 61.42 N ATOM 839 CE2 TRP A 55 4.700 6.248 5.302 1.00 15.23 C ATOM 840 CE3 TRP A 55 6.043 4.722 4.023 1.00 5.45 C ATOM 841 CZ2 TRP A 55 3.830 5.239 5.691 1.00 22.20 C ATOM 842 CZ3 TRP A 55 5.182 3.715 4.403 1.00 43.24 C ATOM 843 CH2 TRP A 55 4.084 3.979 5.231 1.00 4.33 C ATOM 0 H TRP A 55 6.540 9.699 2.889 1.00 53.12 H new ATOM 0 HA TRP A 55 8.440 7.994 1.551 1.00 53.13 H new ATOM 0 HB2 TRP A 55 8.272 6.582 3.444 1.00 35.34 H new ATOM 0 HB3 TRP A 55 8.313 8.240 4.008 1.00 35.34 H new ATOM 0 HD1 TRP A 55 5.997 9.225 5.042 1.00 64.25 H new ATOM 0 HE1 TRP A 55 4.012 8.053 6.191 1.00 61.42 H new ATOM 0 HE3 TRP A 55 6.889 4.512 3.385 1.00 5.45 H new ATOM 0 HZ2 TRP A 55 2.985 5.443 6.332 1.00 22.20 H new ATOM 0 HZ3 TRP A 55 5.357 2.707 4.057 1.00 43.24 H new ATOM 0 HH2 TRP A 55 3.425 3.170 5.511 1.00 4.33 H new ATOM 854 N VAL A 56 5.243 7.393 1.380 1.00 14.13 N ATOM 855 CA VAL A 56 4.204 6.665 0.705 1.00 41.50 C ATOM 856 C VAL A 56 4.321 6.887 -0.765 1.00 73.41 C ATOM 857 O VAL A 56 4.302 5.941 -1.546 1.00 34.12 O ATOM 858 CB VAL A 56 2.824 7.127 1.180 1.00 2.44 C ATOM 859 CG1 VAL A 56 1.743 6.504 0.354 1.00 64.35 C ATOM 860 CG2 VAL A 56 2.632 6.782 2.626 1.00 35.24 C ATOM 0 H VAL A 56 4.902 8.180 1.932 1.00 14.13 H new ATOM 0 HA VAL A 56 4.315 5.605 0.933 1.00 41.50 H new ATOM 0 HB VAL A 56 2.766 8.209 1.063 1.00 2.44 H new ATOM 0 HG11 VAL A 56 0.771 6.846 0.709 1.00 64.35 H new ATOM 0 HG12 VAL A 56 1.870 6.792 -0.689 1.00 64.35 H new ATOM 0 HG13 VAL A 56 1.799 5.419 0.440 1.00 64.35 H new ATOM 0 HG21 VAL A 56 1.647 7.116 2.952 1.00 35.24 H new ATOM 0 HG22 VAL A 56 2.711 5.703 2.756 1.00 35.24 H new ATOM 0 HG23 VAL A 56 3.398 7.276 3.223 1.00 35.24 H new ATOM 870 N ARG A 57 4.461 8.149 -1.127 1.00 24.51 N ATOM 871 CA ARG A 57 4.645 8.561 -2.503 1.00 15.04 C ATOM 872 C ARG A 57 5.828 7.843 -3.089 1.00 12.22 C ATOM 873 O ARG A 57 5.824 7.461 -4.258 1.00 31.22 O ATOM 874 CB ARG A 57 4.881 10.063 -2.574 1.00 22.41 C ATOM 875 CG ARG A 57 3.719 10.894 -2.101 1.00 61.41 C ATOM 876 CD ARG A 57 4.055 12.374 -2.117 1.00 13.52 C ATOM 877 NE ARG A 57 4.479 12.827 -3.437 1.00 65.02 N ATOM 878 CZ ARG A 57 4.702 14.098 -3.783 1.00 61.30 C ATOM 879 NH1 ARG A 57 4.523 15.081 -2.903 1.00 40.15 N ATOM 880 NH2 ARG A 57 5.100 14.376 -5.013 1.00 54.44 N ATOM 0 H ARG A 57 4.450 8.925 -0.465 1.00 24.51 H new ATOM 0 HA ARG A 57 3.747 8.314 -3.069 1.00 15.04 H new ATOM 0 HB2 ARG A 57 5.757 10.310 -1.975 1.00 22.41 H new ATOM 0 HB3 ARG A 57 5.112 10.335 -3.604 1.00 22.41 H new ATOM 0 HG2 ARG A 57 2.854 10.709 -2.738 1.00 61.41 H new ATOM 0 HG3 ARG A 57 3.442 10.593 -1.091 1.00 61.41 H new ATOM 0 HD2 ARG A 57 3.183 12.947 -1.801 1.00 13.52 H new ATOM 0 HD3 ARG A 57 4.846 12.573 -1.394 1.00 13.52 H new ATOM 0 HE ARG A 57 4.616 12.115 -4.155 1.00 65.02 H new ATOM 0 HH11 ARG A 57 4.213 14.867 -1.955 1.00 40.15 H new ATOM 0 HH12 ARG A 57 4.696 16.048 -3.177 1.00 40.15 H new ATOM 0 HH21 ARG A 57 5.234 13.623 -5.688 1.00 54.44 H new ATOM 0 HH22 ARG A 57 5.273 15.343 -5.287 1.00 54.44 H new ATOM 894 N ASP A 58 6.833 7.647 -2.261 1.00 13.30 N ATOM 895 CA ASP A 58 8.022 6.953 -2.675 1.00 44.24 C ATOM 896 C ASP A 58 7.733 5.488 -2.937 1.00 24.42 C ATOM 897 O ASP A 58 8.093 4.986 -3.952 1.00 61.31 O ATOM 898 CB ASP A 58 9.145 7.096 -1.643 1.00 22.41 C ATOM 899 CG ASP A 58 10.442 6.467 -2.112 1.00 11.45 C ATOM 900 OD1 ASP A 58 11.190 7.139 -2.867 1.00 1.33 O ATOM 901 OD2 ASP A 58 10.735 5.315 -1.749 1.00 62.21 O ATOM 0 H ASP A 58 6.844 7.963 -1.291 1.00 13.30 H new ATOM 0 HA ASP A 58 8.357 7.413 -3.605 1.00 44.24 H new ATOM 0 HB2 ASP A 58 9.311 8.153 -1.434 1.00 22.41 H new ATOM 0 HB3 ASP A 58 8.836 6.631 -0.707 1.00 22.41 H new ATOM 906 N CYS A 59 7.019 4.825 -2.048 1.00 22.54 N ATOM 907 CA CYS A 59 6.744 3.391 -2.225 1.00 14.32 C ATOM 908 C CYS A 59 5.708 3.104 -3.275 1.00 1.42 C ATOM 909 O CYS A 59 5.896 2.210 -4.110 1.00 32.45 O ATOM 910 CB CYS A 59 6.327 2.735 -0.948 1.00 54.33 C ATOM 911 SG CYS A 59 7.590 2.751 0.336 1.00 60.53 S ATOM 0 H CYS A 59 6.619 5.238 -1.205 1.00 22.54 H new ATOM 0 HA CYS A 59 7.693 2.972 -2.560 1.00 14.32 H new ATOM 0 HB2 CYS A 59 5.435 3.234 -0.571 1.00 54.33 H new ATOM 0 HB3 CYS A 59 6.050 1.702 -1.157 1.00 54.33 H new ATOM 916 N VAL A 60 4.623 3.868 -3.258 1.00 71.51 N ATOM 917 CA VAL A 60 3.520 3.686 -4.192 1.00 14.24 C ATOM 918 C VAL A 60 4.068 3.882 -5.627 1.00 45.01 C ATOM 919 O VAL A 60 3.566 3.329 -6.586 1.00 54.53 O ATOM 920 CB VAL A 60 2.321 4.664 -3.864 1.00 21.24 C ATOM 921 CG1 VAL A 60 2.604 6.073 -4.268 1.00 75.21 C ATOM 922 CG2 VAL A 60 1.005 4.213 -4.437 1.00 12.42 C ATOM 0 H VAL A 60 4.483 4.631 -2.596 1.00 71.51 H new ATOM 0 HA VAL A 60 3.112 2.679 -4.102 1.00 14.24 H new ATOM 0 HB VAL A 60 2.229 4.631 -2.778 1.00 21.24 H new ATOM 0 HG11 VAL A 60 1.749 6.701 -4.020 1.00 75.21 H new ATOM 0 HG12 VAL A 60 3.485 6.434 -3.737 1.00 75.21 H new ATOM 0 HG13 VAL A 60 2.785 6.114 -5.342 1.00 75.21 H new ATOM 0 HG21 VAL A 60 0.228 4.931 -4.173 1.00 12.42 H new ATOM 0 HG22 VAL A 60 1.084 4.147 -5.522 1.00 12.42 H new ATOM 0 HG23 VAL A 60 0.748 3.234 -4.032 1.00 12.42 H new ATOM 932 N ARG A 61 5.147 4.660 -5.725 1.00 73.01 N ATOM 933 CA ARG A 61 5.814 4.895 -7.006 1.00 4.14 C ATOM 934 C ARG A 61 7.022 3.992 -7.238 1.00 53.14 C ATOM 935 O ARG A 61 7.328 3.659 -8.378 1.00 52.32 O ATOM 936 CB ARG A 61 6.150 6.368 -7.250 1.00 75.31 C ATOM 937 CG ARG A 61 4.944 7.228 -7.597 1.00 4.51 C ATOM 938 CD ARG A 61 4.328 6.763 -8.913 1.00 15.31 C ATOM 939 NE ARG A 61 3.156 7.538 -9.299 1.00 74.13 N ATOM 940 CZ ARG A 61 2.292 7.174 -10.251 1.00 21.10 C ATOM 941 NH1 ARG A 61 2.497 6.058 -10.961 1.00 75.54 N ATOM 942 NH2 ARG A 61 1.240 7.929 -10.503 1.00 73.32 N ATOM 0 H ARG A 61 5.577 5.138 -4.933 1.00 73.01 H new ATOM 0 HA ARG A 61 5.075 4.615 -7.757 1.00 4.14 H new ATOM 0 HB2 ARG A 61 6.628 6.774 -6.358 1.00 75.31 H new ATOM 0 HB3 ARG A 61 6.876 6.435 -8.060 1.00 75.31 H new ATOM 0 HG2 ARG A 61 4.204 7.168 -6.799 1.00 4.51 H new ATOM 0 HG3 ARG A 61 5.244 8.273 -7.676 1.00 4.51 H new ATOM 0 HD2 ARG A 61 5.077 6.830 -9.702 1.00 15.31 H new ATOM 0 HD3 ARG A 61 4.050 5.713 -8.826 1.00 15.31 H new ATOM 0 HE ARG A 61 2.984 8.416 -8.810 1.00 74.13 H new ATOM 0 HH11 ARG A 61 3.317 5.480 -10.777 1.00 75.54 H new ATOM 0 HH12 ARG A 61 1.833 5.786 -11.686 1.00 75.54 H new ATOM 0 HH21 ARG A 61 1.089 8.787 -9.972 1.00 73.32 H new ATOM 0 HH22 ARG A 61 0.578 7.655 -11.229 1.00 73.32 H new ATOM 956 N SER A 62 7.701 3.587 -6.183 1.00 20.21 N ATOM 957 CA SER A 62 8.820 2.672 -6.326 1.00 30.21 C ATOM 958 C SER A 62 8.353 1.302 -6.771 1.00 35.42 C ATOM 959 O SER A 62 9.010 0.667 -7.565 1.00 40.14 O ATOM 960 CB SER A 62 9.674 2.593 -5.058 1.00 64.13 C ATOM 961 OG SER A 62 10.280 3.848 -4.795 1.00 74.54 O ATOM 0 H SER A 62 7.501 3.873 -5.224 1.00 20.21 H new ATOM 0 HA SER A 62 9.464 3.075 -7.108 1.00 30.21 H new ATOM 0 HB2 SER A 62 9.054 2.296 -4.212 1.00 64.13 H new ATOM 0 HB3 SER A 62 10.442 1.828 -5.175 1.00 64.13 H new ATOM 0 HG SER A 62 9.640 4.430 -4.334 1.00 74.54 H new ATOM 967 N MET A 63 7.188 0.865 -6.291 1.00 0.30 N ATOM 968 CA MET A 63 6.628 -0.427 -6.721 1.00 0.21 C ATOM 969 C MET A 63 6.170 -0.319 -8.166 1.00 14.51 C ATOM 970 O MET A 63 6.221 -1.285 -8.938 1.00 12.23 O ATOM 971 CB MET A 63 5.470 -0.881 -5.824 1.00 13.34 C ATOM 972 CG MET A 63 5.842 -1.033 -4.357 1.00 13.33 C ATOM 973 SD MET A 63 7.233 -2.159 -4.070 1.00 0.23 S ATOM 974 CE MET A 63 6.579 -3.709 -4.701 1.00 54.33 C ATOM 0 H MET A 63 6.618 1.373 -5.615 1.00 0.30 H new ATOM 0 HA MET A 63 7.410 -1.182 -6.636 1.00 0.21 H new ATOM 0 HB2 MET A 63 4.656 -0.161 -5.908 1.00 13.34 H new ATOM 0 HB3 MET A 63 5.092 -1.835 -6.192 1.00 13.34 H new ATOM 0 HG2 MET A 63 6.090 -0.052 -3.951 1.00 13.33 H new ATOM 0 HG3 MET A 63 4.974 -1.395 -3.807 1.00 13.33 H new ATOM 0 HE1 MET A 63 6.853 -4.521 -4.027 1.00 54.33 H new ATOM 0 HE2 MET A 63 5.493 -3.645 -4.769 1.00 54.33 H new ATOM 0 HE3 MET A 63 6.994 -3.903 -5.690 1.00 54.33 H new ATOM 984 N ASP A 64 5.754 0.880 -8.521 1.00 23.32 N ATOM 985 CA ASP A 64 5.359 1.219 -9.880 1.00 55.32 C ATOM 986 C ASP A 64 6.601 1.165 -10.791 1.00 73.31 C ATOM 987 O ASP A 64 6.532 0.750 -11.930 1.00 33.41 O ATOM 988 CB ASP A 64 4.704 2.616 -9.872 1.00 62.50 C ATOM 989 CG ASP A 64 4.254 3.126 -11.220 1.00 42.34 C ATOM 990 OD1 ASP A 64 3.308 2.544 -11.807 1.00 31.43 O ATOM 991 OD2 ASP A 64 4.815 4.147 -11.696 1.00 73.24 O ATOM 0 H ASP A 64 5.679 1.659 -7.867 1.00 23.32 H new ATOM 0 HA ASP A 64 4.630 0.507 -10.268 1.00 55.32 H new ATOM 0 HB2 ASP A 64 3.842 2.591 -9.205 1.00 62.50 H new ATOM 0 HB3 ASP A 64 5.413 3.329 -9.450 1.00 62.50 H new ATOM 996 N ARG A 65 7.743 1.552 -10.228 1.00 23.35 N ATOM 997 CA ARG A 65 9.039 1.481 -10.915 1.00 32.11 C ATOM 998 C ARG A 65 9.557 0.030 -10.962 1.00 75.35 C ATOM 999 O ARG A 65 10.265 -0.354 -11.890 1.00 63.23 O ATOM 1000 CB ARG A 65 10.069 2.421 -10.229 1.00 14.12 C ATOM 1001 CG ARG A 65 11.504 2.331 -10.770 1.00 60.14 C ATOM 1002 CD ARG A 65 11.591 2.650 -12.260 1.00 42.42 C ATOM 1003 NE ARG A 65 12.963 2.494 -12.774 1.00 65.15 N ATOM 1004 CZ ARG A 65 13.279 2.286 -14.058 1.00 31.42 C ATOM 1005 NH1 ARG A 65 12.325 2.234 -14.976 1.00 62.31 N ATOM 1006 NH2 ARG A 65 14.558 2.134 -14.424 1.00 70.51 N ATOM 0 H ARG A 65 7.801 1.925 -9.280 1.00 23.35 H new ATOM 0 HA ARG A 65 8.903 1.818 -11.943 1.00 32.11 H new ATOM 0 HB2 ARG A 65 9.723 3.449 -10.333 1.00 14.12 H new ATOM 0 HB3 ARG A 65 10.086 2.197 -9.162 1.00 14.12 H new ATOM 0 HG2 ARG A 65 12.141 3.021 -10.217 1.00 60.14 H new ATOM 0 HG3 ARG A 65 11.892 1.328 -10.594 1.00 60.14 H new ATOM 0 HD2 ARG A 65 10.919 1.993 -12.812 1.00 42.42 H new ATOM 0 HD3 ARG A 65 11.252 3.671 -12.433 1.00 42.42 H new ATOM 0 HE ARG A 65 13.728 2.549 -12.102 1.00 65.15 H new ATOM 0 HH11 ARG A 65 11.349 2.353 -14.704 1.00 62.31 H new ATOM 0 HH12 ARG A 65 12.567 2.075 -15.954 1.00 62.31 H new ATOM 0 HH21 ARG A 65 15.298 2.176 -13.723 1.00 70.51 H new ATOM 0 HH22 ARG A 65 14.793 1.976 -15.404 1.00 70.51 H new