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 Set 1.1: A 15 THR OG1 : rot 180:sc= 0.246 USER MOD Set 1.2: A 17 GLN : amide:sc= -1.37 K(o=-1.1,f=-2.6!) USER MOD Single : A 16 THR OG1 : rot -17:sc= 0.667 USER MOD Single : A 22 SER OG : rot -29:sc= 0.0938 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 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 -42:sc= 0.0525 USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.00206 USER MOD Single : A 42 LYS NZ :NH3+ 143:sc= 0.395 (180deg=0.00481) 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= -0.107 K(o=-0.11,f=-2.9!) 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 -162:sc= -0.119 (180deg=-0.553) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.889 6.486 8.412 1.00 20.43 N ATOM 171 CA LEU A 14 -4.596 6.664 7.800 1.00 2.12 C ATOM 172 C LEU A 14 -3.538 6.874 8.849 1.00 55.51 C ATOM 173 O LEU A 14 -3.774 7.532 9.867 1.00 64.25 O ATOM 174 CB LEU A 14 -4.631 7.833 6.819 1.00 24.13 C ATOM 175 CG LEU A 14 -5.639 7.695 5.683 1.00 32.32 C ATOM 176 CD1 LEU A 14 -5.655 8.932 4.812 1.00 24.02 C ATOM 177 CD2 LEU A 14 -5.336 6.467 4.855 1.00 54.35 C ATOM 0 HA LEU A 14 -4.345 5.759 7.246 1.00 2.12 H new ATOM 0 HB2 LEU A 14 -4.854 8.745 7.373 1.00 24.13 H new ATOM 0 HB3 LEU A 14 -3.637 7.956 6.389 1.00 24.13 H new ATOM 0 HG LEU A 14 -6.630 7.583 6.124 1.00 32.32 H new ATOM 0 HD11 LEU A 14 -6.383 8.804 4.011 1.00 24.02 H new ATOM 0 HD12 LEU A 14 -5.928 9.798 5.415 1.00 24.02 H new ATOM 0 HD13 LEU A 14 -4.666 9.087 4.381 1.00 24.02 H new ATOM 0 HD21 LEU A 14 -6.065 6.383 4.049 1.00 54.35 H new ATOM 0 HD22 LEU A 14 -4.335 6.551 4.432 1.00 54.35 H new ATOM 0 HD23 LEU A 14 -5.390 5.580 5.486 1.00 54.35 H new ATOM 189 N THR A 15 -2.400 6.283 8.638 1.00 53.21 N ATOM 190 CA THR A 15 -1.310 6.435 9.554 1.00 14.14 C ATOM 191 C THR A 15 -0.334 7.474 9.019 1.00 12.22 C ATOM 192 O THR A 15 -0.439 7.922 7.858 1.00 32.44 O ATOM 193 CB THR A 15 -0.544 5.086 9.794 1.00 31.15 C ATOM 194 OG1 THR A 15 0.375 5.236 10.892 1.00 23.42 O ATOM 195 CG2 THR A 15 0.265 4.676 8.559 1.00 73.34 C ATOM 0 H THR A 15 -2.202 5.687 7.834 1.00 53.21 H new ATOM 0 HA THR A 15 -1.728 6.757 10.508 1.00 14.14 H new ATOM 0 HB THR A 15 -1.290 4.321 10.010 1.00 31.15 H new ATOM 0 HG1 THR A 15 0.849 4.391 11.039 1.00 23.42 H new ATOM 0 HG21 THR A 15 0.783 3.738 8.758 1.00 73.34 H new ATOM 0 HG22 THR A 15 -0.407 4.546 7.711 1.00 73.34 H new ATOM 0 HG23 THR A 15 0.995 5.452 8.328 1.00 73.34 H new ATOM 203 N THR A 16 0.579 7.855 9.849 1.00 43.31 N ATOM 204 CA THR A 16 1.638 8.715 9.480 1.00 74.51 C ATOM 205 C THR A 16 2.972 8.073 9.875 1.00 63.55 C ATOM 206 O THR A 16 4.045 8.621 9.593 1.00 14.14 O ATOM 207 CB THR A 16 1.469 10.151 10.070 1.00 3.35 C ATOM 208 OG1 THR A 16 2.613 10.970 9.783 1.00 34.24 O ATOM 209 CG2 THR A 16 1.202 10.114 11.560 1.00 62.24 C ATOM 0 H THR A 16 0.604 7.566 10.827 1.00 43.31 H new ATOM 0 HA THR A 16 1.622 8.845 8.398 1.00 74.51 H new ATOM 0 HB THR A 16 0.600 10.597 9.585 1.00 3.35 H new ATOM 0 HG1 THR A 16 3.366 10.400 9.520 1.00 34.24 H new ATOM 0 HG21 THR A 16 1.090 11.131 11.935 1.00 62.24 H new ATOM 0 HG22 THR A 16 0.287 9.554 11.752 1.00 62.24 H new ATOM 0 HG23 THR A 16 2.037 9.630 12.067 1.00 62.24 H new ATOM 217 N GLN A 17 2.898 6.890 10.506 1.00 5.22 N ATOM 218 CA GLN A 17 4.092 6.148 10.866 1.00 2.52 C ATOM 219 C GLN A 17 4.568 5.431 9.644 1.00 65.05 C ATOM 220 O GLN A 17 3.777 4.783 8.953 1.00 22.30 O ATOM 221 CB GLN A 17 3.876 5.159 12.026 1.00 32.25 C ATOM 222 CG GLN A 17 3.591 5.773 13.405 1.00 72.15 C ATOM 223 CD GLN A 17 2.307 6.561 13.485 1.00 72.41 C ATOM 224 OE1 GLN A 17 2.286 7.762 13.253 1.00 3.00 O ATOM 225 NE2 GLN A 17 1.229 5.891 13.791 1.00 42.44 N ATOM 0 H GLN A 17 2.023 6.438 10.771 1.00 5.22 H new ATOM 0 HA GLN A 17 4.838 6.855 11.228 1.00 2.52 H new ATOM 0 HB2 GLN A 17 3.045 4.504 11.766 1.00 32.25 H new ATOM 0 HB3 GLN A 17 4.763 4.531 12.109 1.00 32.25 H new ATOM 0 HG2 GLN A 17 3.559 4.973 14.145 1.00 72.15 H new ATOM 0 HG3 GLN A 17 4.421 6.426 13.677 1.00 72.15 H new ATOM 0 HE21 GLN A 17 1.287 4.890 13.978 1.00 42.44 H new ATOM 0 HE22 GLN A 17 0.329 6.369 13.843 1.00 42.44 H new ATOM 234 N ARG A 18 5.829 5.530 9.374 1.00 65.13 N ATOM 235 CA ARG A 18 6.348 5.056 8.129 1.00 75.40 C ATOM 236 C ARG A 18 6.737 3.596 8.151 1.00 20.43 C ATOM 237 O ARG A 18 6.977 2.994 9.211 1.00 34.13 O ATOM 238 CB ARG A 18 7.540 5.877 7.691 1.00 11.22 C ATOM 239 CG ARG A 18 7.261 7.350 7.613 1.00 12.22 C ATOM 240 CD ARG A 18 8.370 8.064 6.896 1.00 51.02 C ATOM 241 NE ARG A 18 9.659 8.000 7.600 1.00 21.42 N ATOM 242 CZ ARG A 18 10.871 8.014 7.008 1.00 40.24 C ATOM 243 NH1 ARG A 18 10.976 7.918 5.681 1.00 41.50 N ATOM 244 NH2 ARG A 18 11.974 8.078 7.751 1.00 42.00 N ATOM 0 H ARG A 18 6.523 5.937 10.001 1.00 65.13 H new ATOM 0 HA ARG A 18 5.531 5.166 7.416 1.00 75.40 H new ATOM 0 HB2 ARG A 18 8.362 5.708 8.387 1.00 11.22 H new ATOM 0 HB3 ARG A 18 7.872 5.527 6.714 1.00 11.22 H new ATOM 0 HG2 ARG A 18 6.318 7.519 7.094 1.00 12.22 H new ATOM 0 HG3 ARG A 18 7.149 7.758 8.618 1.00 12.22 H new ATOM 0 HD2 ARG A 18 8.486 7.633 5.902 1.00 51.02 H new ATOM 0 HD3 ARG A 18 8.091 9.109 6.760 1.00 51.02 H new ATOM 0 HE ARG A 18 9.635 7.940 8.618 1.00 21.42 H new ATOM 0 HH11 ARG A 18 10.137 7.833 5.108 1.00 41.50 H new ATOM 0 HH12 ARG A 18 11.896 7.929 5.240 1.00 41.50 H new ATOM 0 HH21 ARG A 18 11.902 8.116 8.768 1.00 42.00 H new ATOM 0 HH22 ARG A 18 12.890 8.089 7.303 1.00 42.00 H new ATOM 258 N LEU A 19 6.771 3.036 6.973 1.00 23.24 N ATOM 259 CA LEU A 19 7.248 1.709 6.727 1.00 3.14 C ATOM 260 C LEU A 19 8.223 1.813 5.584 1.00 75.54 C ATOM 261 O LEU A 19 7.966 2.552 4.623 1.00 12.25 O ATOM 262 CB LEU A 19 6.125 0.703 6.321 1.00 43.02 C ATOM 263 CG LEU A 19 5.030 0.336 7.347 1.00 53.24 C ATOM 264 CD1 LEU A 19 4.088 1.483 7.640 1.00 2.02 C ATOM 265 CD2 LEU A 19 4.261 -0.885 6.880 1.00 32.43 C ATOM 0 H LEU A 19 6.455 3.512 6.128 1.00 23.24 H new ATOM 0 HA LEU A 19 7.688 1.327 7.648 1.00 3.14 H new ATOM 0 HB2 LEU A 19 5.626 1.107 5.440 1.00 43.02 H new ATOM 0 HB3 LEU A 19 6.611 -0.224 6.015 1.00 43.02 H new ATOM 0 HG LEU A 19 5.537 0.106 8.284 1.00 53.24 H new ATOM 0 HD11 LEU A 19 3.341 1.164 8.367 1.00 2.02 H new ATOM 0 HD12 LEU A 19 4.653 2.323 8.044 1.00 2.02 H new ATOM 0 HD13 LEU A 19 3.590 1.789 6.720 1.00 2.02 H new ATOM 0 HD21 LEU A 19 3.492 -1.133 7.612 1.00 32.43 H new ATOM 0 HD22 LEU A 19 3.792 -0.674 5.919 1.00 32.43 H new ATOM 0 HD23 LEU A 19 4.945 -1.727 6.773 1.00 32.43 H new ATOM 277 N PRO A 20 9.364 1.144 5.662 1.00 65.11 N ATOM 278 CA PRO A 20 10.307 1.133 4.566 1.00 53.21 C ATOM 279 C PRO A 20 9.741 0.361 3.396 1.00 73.12 C ATOM 280 O PRO A 20 8.981 -0.614 3.579 1.00 14.21 O ATOM 281 CB PRO A 20 11.554 0.454 5.135 1.00 20.21 C ATOM 282 CG PRO A 20 11.082 -0.311 6.324 1.00 2.10 C ATOM 283 CD PRO A 20 9.836 0.370 6.821 1.00 12.23 C ATOM 0 HA PRO A 20 10.530 2.132 4.191 1.00 53.21 H new ATOM 0 HB2 PRO A 20 12.011 -0.207 4.399 1.00 20.21 H new ATOM 0 HB3 PRO A 20 12.308 1.189 5.415 1.00 20.21 H new ATOM 0 HG2 PRO A 20 10.875 -1.347 6.058 1.00 2.10 H new ATOM 0 HG3 PRO A 20 11.847 -0.328 7.100 1.00 2.10 H new ATOM 0 HD2 PRO A 20 9.089 -0.354 7.148 1.00 12.23 H new ATOM 0 HD3 PRO A 20 10.048 1.016 7.673 1.00 12.23 H new ATOM 291 N CYS A 21 10.113 0.773 2.210 1.00 71.33 N ATOM 292 CA CYS A 21 9.603 0.194 0.983 1.00 60.54 C ATOM 293 C CYS A 21 9.966 -1.289 0.854 1.00 21.14 C ATOM 294 O CYS A 21 9.375 -2.019 0.063 1.00 25.31 O ATOM 295 CB CYS A 21 10.107 0.975 -0.222 1.00 63.13 C ATOM 296 SG CYS A 21 9.684 2.759 -0.216 1.00 61.54 S ATOM 0 H CYS A 21 10.784 1.527 2.063 1.00 71.33 H new ATOM 0 HA CYS A 21 8.516 0.259 1.018 1.00 60.54 H new ATOM 0 HB2 CYS A 21 11.191 0.873 -0.275 1.00 63.13 H new ATOM 0 HB3 CYS A 21 9.700 0.523 -1.126 1.00 63.13 H new ATOM 301 N SER A 22 10.925 -1.732 1.648 1.00 1.34 N ATOM 302 CA SER A 22 11.338 -3.111 1.671 1.00 31.03 C ATOM 303 C SER A 22 10.249 -3.999 2.314 1.00 43.34 C ATOM 304 O SER A 22 10.292 -5.211 2.194 1.00 41.41 O ATOM 305 CB SER A 22 12.685 -3.246 2.422 1.00 31.31 C ATOM 306 OG SER A 22 13.192 -4.582 2.392 1.00 44.11 O ATOM 0 H SER A 22 11.438 -1.135 2.297 1.00 1.34 H new ATOM 0 HA SER A 22 11.479 -3.454 0.646 1.00 31.03 H new ATOM 0 HB2 SER A 22 13.416 -2.572 1.975 1.00 31.31 H new ATOM 0 HB3 SER A 22 12.554 -2.933 3.458 1.00 31.31 H new ATOM 0 HG SER A 22 12.445 -5.214 2.338 1.00 44.11 H new ATOM 312 N ARG A 23 9.273 -3.396 2.988 1.00 12.50 N ATOM 313 CA ARG A 23 8.214 -4.194 3.600 1.00 30.35 C ATOM 314 C ARG A 23 6.980 -4.204 2.727 1.00 25.33 C ATOM 315 O ARG A 23 5.984 -4.852 3.051 1.00 54.10 O ATOM 316 CB ARG A 23 7.840 -3.689 4.992 1.00 70.45 C ATOM 317 CG ARG A 23 9.006 -3.557 5.947 1.00 35.21 C ATOM 318 CD ARG A 23 8.523 -3.270 7.358 1.00 23.30 C ATOM 319 NE ARG A 23 7.866 -4.444 7.944 1.00 32.15 N ATOM 320 CZ ARG A 23 7.020 -4.432 8.980 1.00 2.32 C ATOM 321 NH1 ARG A 23 6.619 -3.280 9.521 1.00 64.13 N ATOM 322 NH2 ARG A 23 6.578 -5.578 9.470 1.00 42.45 N ATOM 0 H ARG A 23 9.192 -2.388 3.122 1.00 12.50 H new ATOM 0 HA ARG A 23 8.605 -5.207 3.699 1.00 30.35 H new ATOM 0 HB2 ARG A 23 7.356 -2.718 4.894 1.00 70.45 H new ATOM 0 HB3 ARG A 23 7.107 -4.369 5.426 1.00 70.45 H new ATOM 0 HG2 ARG A 23 9.593 -4.475 5.939 1.00 35.21 H new ATOM 0 HG3 ARG A 23 9.665 -2.755 5.614 1.00 35.21 H new ATOM 0 HD2 ARG A 23 9.367 -2.974 7.981 1.00 23.30 H new ATOM 0 HD3 ARG A 23 7.828 -2.431 7.343 1.00 23.30 H new ATOM 0 HE ARG A 23 8.073 -5.350 7.524 1.00 32.15 H new ATOM 0 HH11 ARG A 23 6.958 -2.395 9.145 1.00 64.13 H new ATOM 0 HH12 ARG A 23 5.974 -3.285 10.311 1.00 64.13 H new ATOM 0 HH21 ARG A 23 6.882 -6.460 9.058 1.00 42.45 H new ATOM 0 HH22 ARG A 23 5.933 -5.580 10.260 1.00 42.45 H new ATOM 336 N ILE A 24 7.044 -3.503 1.621 1.00 4.24 N ATOM 337 CA ILE A 24 5.908 -3.400 0.745 1.00 23.33 C ATOM 338 C ILE A 24 5.869 -4.586 -0.197 1.00 62.34 C ATOM 339 O ILE A 24 6.852 -4.873 -0.900 1.00 43.03 O ATOM 340 CB ILE A 24 5.928 -2.109 -0.103 1.00 70.11 C ATOM 341 CG1 ILE A 24 6.069 -0.849 0.787 1.00 63.22 C ATOM 342 CG2 ILE A 24 4.652 -2.048 -0.934 1.00 45.42 C ATOM 343 CD1 ILE A 24 4.905 -0.563 1.700 1.00 4.11 C ATOM 0 H ILE A 24 7.872 -2.996 1.308 1.00 4.24 H new ATOM 0 HA ILE A 24 5.025 -3.379 1.383 1.00 23.33 H new ATOM 0 HB ILE A 24 6.795 -2.129 -0.763 1.00 70.11 H new ATOM 0 HG12 ILE A 24 6.967 -0.955 1.395 1.00 63.22 H new ATOM 0 HG13 ILE A 24 6.221 0.015 0.141 1.00 63.22 H new ATOM 0 HG21 ILE A 24 4.654 -1.140 -1.538 1.00 45.42 H new ATOM 0 HG22 ILE A 24 4.602 -2.919 -1.588 1.00 45.42 H new ATOM 0 HG23 ILE A 24 3.786 -2.041 -0.272 1.00 45.42 H new ATOM 0 HD11 ILE A 24 5.108 0.339 2.277 1.00 4.11 H new ATOM 0 HD12 ILE A 24 4.003 -0.418 1.105 1.00 4.11 H new ATOM 0 HD13 ILE A 24 4.761 -1.403 2.379 1.00 4.11 H new ATOM 355 N LYS A 25 4.762 -5.280 -0.201 1.00 22.51 N ATOM 356 CA LYS A 25 4.577 -6.389 -1.092 1.00 75.31 C ATOM 357 C LYS A 25 3.687 -5.919 -2.232 1.00 30.02 C ATOM 358 O LYS A 25 3.938 -6.207 -3.397 1.00 71.04 O ATOM 359 CB LYS A 25 3.938 -7.543 -0.313 1.00 10.53 C ATOM 360 CG LYS A 25 3.991 -8.931 -0.993 1.00 23.30 C ATOM 361 CD LYS A 25 3.039 -9.085 -2.181 1.00 12.02 C ATOM 362 CE LYS A 25 1.582 -9.185 -1.744 1.00 15.32 C ATOM 363 NZ LYS A 25 0.674 -9.458 -2.885 1.00 33.14 N ATOM 0 H LYS A 25 3.968 -5.092 0.411 1.00 22.51 H new ATOM 0 HA LYS A 25 5.522 -6.745 -1.503 1.00 75.31 H new ATOM 0 HB2 LYS A 25 4.430 -7.617 0.657 1.00 10.53 H new ATOM 0 HB3 LYS A 25 2.894 -7.293 -0.123 1.00 10.53 H new ATOM 0 HG2 LYS A 25 5.010 -9.118 -1.332 1.00 23.30 H new ATOM 0 HG3 LYS A 25 3.756 -9.695 -0.252 1.00 23.30 H new ATOM 0 HD2 LYS A 25 3.157 -8.234 -2.852 1.00 12.02 H new ATOM 0 HD3 LYS A 25 3.309 -9.977 -2.747 1.00 12.02 H new ATOM 0 HE2 LYS A 25 1.480 -9.978 -1.003 1.00 15.32 H new ATOM 0 HE3 LYS A 25 1.285 -8.255 -1.259 1.00 15.32 H new ATOM 0 HZ1 LYS A 25 -0.306 -9.518 -2.542 1.00 33.14 H new ATOM 0 HZ2 LYS A 25 0.751 -8.689 -3.581 1.00 33.14 H new ATOM 0 HZ3 LYS A 25 0.940 -10.358 -3.333 1.00 33.14 H new ATOM 377 N THR A 26 2.651 -5.197 -1.878 1.00 0.24 N ATOM 378 CA THR A 26 1.744 -4.623 -2.837 1.00 75.00 C ATOM 379 C THR A 26 0.978 -3.486 -2.158 1.00 61.11 C ATOM 380 O THR A 26 1.024 -3.357 -0.925 1.00 13.50 O ATOM 381 CB THR A 26 0.738 -5.682 -3.401 1.00 75.40 C ATOM 382 OG1 THR A 26 0.045 -5.152 -4.530 1.00 73.42 O ATOM 383 CG2 THR A 26 -0.287 -6.091 -2.351 1.00 70.25 C ATOM 0 H THR A 26 2.414 -4.991 -0.908 1.00 0.24 H new ATOM 0 HA THR A 26 2.322 -4.249 -3.682 1.00 75.00 H new ATOM 0 HB THR A 26 1.318 -6.558 -3.691 1.00 75.40 H new ATOM 0 HG1 THR A 26 -0.580 -5.823 -4.875 1.00 73.42 H new ATOM 0 HG21 THR A 26 -0.970 -6.827 -2.776 1.00 70.25 H new ATOM 0 HG22 THR A 26 0.225 -6.525 -1.492 1.00 70.25 H new ATOM 0 HG23 THR A 26 -0.851 -5.214 -2.032 1.00 70.25 H new ATOM 391 N TYR A 27 0.318 -2.671 -2.937 1.00 24.23 N ATOM 392 CA TYR A 27 -0.475 -1.594 -2.411 1.00 35.53 C ATOM 393 C TYR A 27 -1.781 -1.531 -3.188 1.00 30.22 C ATOM 394 O TYR A 27 -1.896 -2.103 -4.271 1.00 14.43 O ATOM 395 CB TYR A 27 0.260 -0.231 -2.529 1.00 45.33 C ATOM 396 CG TYR A 27 0.416 0.264 -3.935 1.00 4.44 C ATOM 397 CD1 TYR A 27 -0.572 1.041 -4.504 1.00 61.32 C ATOM 398 CD2 TYR A 27 1.533 -0.031 -4.690 1.00 70.01 C ATOM 399 CE1 TYR A 27 -0.462 1.511 -5.770 1.00 33.30 C ATOM 400 CE2 TYR A 27 1.652 0.442 -5.979 1.00 41.43 C ATOM 401 CZ TYR A 27 0.649 1.211 -6.513 1.00 53.14 C ATOM 402 OH TYR A 27 0.761 1.682 -7.798 1.00 73.15 O ATOM 0 H TYR A 27 0.315 -2.736 -3.955 1.00 24.23 H new ATOM 0 HA TYR A 27 -0.660 -1.782 -1.353 1.00 35.53 H new ATOM 0 HB2 TYR A 27 -0.287 0.515 -1.952 1.00 45.33 H new ATOM 0 HB3 TYR A 27 1.247 -0.323 -2.077 1.00 45.33 H new ATOM 0 HD1 TYR A 27 -1.453 1.280 -3.927 1.00 61.32 H new ATOM 0 HD2 TYR A 27 2.320 -0.637 -4.267 1.00 70.01 H new ATOM 0 HE1 TYR A 27 -1.248 2.120 -6.192 1.00 33.30 H new ATOM 0 HE2 TYR A 27 2.529 0.209 -6.565 1.00 41.43 H new ATOM 0 HH TYR A 27 0.284 2.534 -7.877 1.00 73.15 H new ATOM 412 N THR A 28 -2.741 -0.893 -2.638 1.00 30.53 N ATOM 413 CA THR A 28 -3.993 -0.666 -3.282 1.00 54.22 C ATOM 414 C THR A 28 -4.445 0.744 -2.947 1.00 54.42 C ATOM 415 O THR A 28 -4.556 1.091 -1.774 1.00 71.45 O ATOM 416 CB THR A 28 -5.051 -1.673 -2.803 1.00 31.40 C ATOM 417 OG1 THR A 28 -4.548 -3.014 -2.969 1.00 24.32 O ATOM 418 CG2 THR A 28 -6.345 -1.525 -3.605 1.00 22.12 C ATOM 0 H THR A 28 -2.685 -0.499 -1.699 1.00 30.53 H new ATOM 0 HA THR A 28 -3.875 -0.791 -4.358 1.00 54.22 H new ATOM 0 HB THR A 28 -5.262 -1.476 -1.752 1.00 31.40 H new ATOM 0 HG1 THR A 28 -5.222 -3.656 -2.662 1.00 24.32 H new ATOM 0 HG21 THR A 28 -7.079 -2.248 -3.248 1.00 22.12 H new ATOM 0 HG22 THR A 28 -6.738 -0.516 -3.479 1.00 22.12 H new ATOM 0 HG23 THR A 28 -6.142 -1.705 -4.661 1.00 22.12 H new ATOM 426 N ILE A 29 -4.666 1.552 -3.929 1.00 65.12 N ATOM 427 CA ILE A 29 -5.148 2.884 -3.674 1.00 72.41 C ATOM 428 C ILE A 29 -6.659 2.885 -3.754 1.00 1.03 C ATOM 429 O ILE A 29 -7.234 2.462 -4.752 1.00 71.04 O ATOM 430 CB ILE A 29 -4.550 3.944 -4.646 1.00 0.34 C ATOM 431 CG1 ILE A 29 -3.016 3.994 -4.500 1.00 14.52 C ATOM 432 CG2 ILE A 29 -5.160 5.330 -4.380 1.00 4.44 C ATOM 433 CD1 ILE A 29 -2.344 4.991 -5.423 1.00 72.34 C ATOM 0 H ILE A 29 -4.524 1.323 -4.913 1.00 65.12 H new ATOM 0 HA ILE A 29 -4.821 3.170 -2.674 1.00 72.41 H new ATOM 0 HB ILE A 29 -4.795 3.654 -5.668 1.00 0.34 H new ATOM 0 HG12 ILE A 29 -2.767 4.243 -3.469 1.00 14.52 H new ATOM 0 HG13 ILE A 29 -2.610 3.002 -4.695 1.00 14.52 H new ATOM 0 HG21 ILE A 29 -4.729 6.056 -5.070 1.00 4.44 H new ATOM 0 HG22 ILE A 29 -6.239 5.287 -4.527 1.00 4.44 H new ATOM 0 HG23 ILE A 29 -4.945 5.631 -3.355 1.00 4.44 H new ATOM 0 HD11 ILE A 29 -1.266 4.968 -5.261 1.00 72.34 H new ATOM 0 HD12 ILE A 29 -2.561 4.731 -6.459 1.00 72.34 H new ATOM 0 HD13 ILE A 29 -2.721 5.992 -5.213 1.00 72.34 H new ATOM 445 N THR A 30 -7.282 3.336 -2.716 1.00 44.54 N ATOM 446 CA THR A 30 -8.706 3.384 -2.652 1.00 11.42 C ATOM 447 C THR A 30 -9.145 4.813 -2.723 1.00 21.10 C ATOM 448 O THR A 30 -8.567 5.676 -2.049 1.00 63.21 O ATOM 449 CB THR A 30 -9.252 2.692 -1.374 1.00 53.44 C ATOM 450 OG1 THR A 30 -8.595 3.207 -0.202 1.00 34.42 O ATOM 451 CG2 THR A 30 -9.060 1.184 -1.445 1.00 11.33 C ATOM 0 H THR A 30 -6.813 3.685 -1.880 1.00 44.54 H new ATOM 0 HA THR A 30 -9.115 2.833 -3.499 1.00 11.42 H new ATOM 0 HB THR A 30 -10.319 2.906 -1.311 1.00 53.44 H new ATOM 0 HG1 THR A 30 -7.637 3.309 -0.382 1.00 34.42 H new ATOM 0 HG21 THR A 30 -9.451 0.724 -0.537 1.00 11.33 H new ATOM 0 HG22 THR A 30 -9.593 0.790 -2.310 1.00 11.33 H new ATOM 0 HG23 THR A 30 -7.998 0.956 -1.538 1.00 11.33 H new ATOM 511 N ARG A 35 -9.016 9.273 -0.014 1.00 2.32 N ATOM 512 CA ARG A 35 -8.094 8.349 -0.654 1.00 1.00 C ATOM 513 C ARG A 35 -7.157 7.759 0.354 1.00 12.22 C ATOM 514 O ARG A 35 -6.573 8.478 1.175 1.00 53.33 O ATOM 515 CB ARG A 35 -7.294 8.977 -1.802 1.00 25.51 C ATOM 516 CG ARG A 35 -8.132 9.402 -2.984 1.00 52.12 C ATOM 517 CD ARG A 35 -7.264 9.871 -4.149 1.00 33.44 C ATOM 518 NE ARG A 35 -6.386 10.997 -3.807 1.00 4.11 N ATOM 519 CZ ARG A 35 -5.511 11.573 -4.658 1.00 32.31 C ATOM 520 NH1 ARG A 35 -5.402 11.130 -5.916 1.00 41.44 N ATOM 521 NH2 ARG A 35 -4.749 12.587 -4.246 1.00 43.14 N ATOM 0 HA ARG A 35 -8.712 7.566 -1.093 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -6.756 9.846 -1.422 1.00 25.51 H new ATOM 0 HB3 ARG A 35 -6.545 8.262 -2.141 1.00 25.51 H new ATOM 0 HG2 ARG A 35 -8.756 8.569 -3.307 1.00 52.12 H new ATOM 0 HG3 ARG A 35 -8.804 10.206 -2.684 1.00 52.12 H new ATOM 0 HD2 ARG A 35 -6.654 9.037 -4.496 1.00 33.44 H new ATOM 0 HD3 ARG A 35 -7.909 10.162 -4.978 1.00 33.44 H new ATOM 0 HE ARG A 35 -6.441 11.370 -2.859 1.00 4.11 H new ATOM 0 HH11 ARG A 35 -5.982 10.354 -6.235 1.00 41.44 H new ATOM 0 HH12 ARG A 35 -4.739 11.569 -6.555 1.00 41.44 H new ATOM 0 HH21 ARG A 35 -4.827 12.927 -3.288 1.00 43.14 H new ATOM 0 HH22 ARG A 35 -4.088 13.022 -4.889 1.00 43.14 H new ATOM 535 N ALA A 36 -7.029 6.471 0.303 1.00 41.24 N ATOM 536 CA ALA A 36 -6.182 5.750 1.201 1.00 11.03 C ATOM 537 C ALA A 36 -5.356 4.762 0.434 1.00 25.14 C ATOM 538 O ALA A 36 -5.883 4.021 -0.414 1.00 43.34 O ATOM 539 CB ALA A 36 -7.022 5.013 2.220 1.00 12.14 C ATOM 0 H ALA A 36 -7.516 5.882 -0.372 1.00 41.24 H new ATOM 0 HA ALA A 36 -5.527 6.455 1.713 1.00 11.03 H new ATOM 0 HB1 ALA A 36 -6.370 4.466 2.901 1.00 12.14 H new ATOM 0 HB2 ALA A 36 -7.619 5.729 2.785 1.00 12.14 H new ATOM 0 HB3 ALA A 36 -7.683 4.313 1.709 1.00 12.14 H new ATOM 545 N VAL A 37 -4.077 4.751 0.690 1.00 32.55 N ATOM 546 CA VAL A 37 -3.222 3.798 0.077 1.00 2.25 C ATOM 547 C VAL A 37 -3.054 2.672 1.052 1.00 61.22 C ATOM 548 O VAL A 37 -2.505 2.846 2.135 1.00 45.34 O ATOM 549 CB VAL A 37 -1.842 4.384 -0.240 1.00 62.11 C ATOM 550 CG1 VAL A 37 -1.022 3.398 -1.046 1.00 4.31 C ATOM 551 CG2 VAL A 37 -1.964 5.706 -0.960 1.00 64.55 C ATOM 0 H VAL A 37 -3.611 5.399 1.324 1.00 32.55 H new ATOM 0 HA VAL A 37 -3.663 3.472 -0.865 1.00 2.25 H new ATOM 0 HB VAL A 37 -1.325 4.570 0.702 1.00 62.11 H new ATOM 0 HG11 VAL A 37 -0.045 3.829 -1.263 1.00 4.31 H new ATOM 0 HG12 VAL A 37 -0.894 2.478 -0.475 1.00 4.31 H new ATOM 0 HG13 VAL A 37 -1.536 3.176 -1.981 1.00 4.31 H new ATOM 0 HG21 VAL A 37 -0.969 6.098 -1.172 1.00 64.55 H new ATOM 0 HG22 VAL A 37 -2.504 5.562 -1.896 1.00 64.55 H new ATOM 0 HG23 VAL A 37 -2.507 6.413 -0.333 1.00 64.55 H new ATOM 561 N ILE A 38 -3.541 1.552 0.698 1.00 25.41 N ATOM 562 CA ILE A 38 -3.483 0.419 1.547 1.00 11.22 C ATOM 563 C ILE A 38 -2.308 -0.441 1.152 1.00 22.13 C ATOM 564 O ILE A 38 -2.262 -0.979 0.050 1.00 10.43 O ATOM 565 CB ILE A 38 -4.812 -0.369 1.474 1.00 15.22 C ATOM 566 CG1 ILE A 38 -5.972 0.566 1.882 1.00 45.21 C ATOM 567 CG2 ILE A 38 -4.762 -1.603 2.373 1.00 2.02 C ATOM 568 CD1 ILE A 38 -7.345 -0.050 1.772 1.00 22.55 C ATOM 0 H ILE A 38 -3.998 1.386 -0.198 1.00 25.41 H new ATOM 0 HA ILE A 38 -3.345 0.737 2.580 1.00 11.22 H new ATOM 0 HB ILE A 38 -4.972 -0.717 0.454 1.00 15.22 H new ATOM 0 HG12 ILE A 38 -5.815 0.890 2.911 1.00 45.21 H new ATOM 0 HG13 ILE A 38 -5.938 1.459 1.258 1.00 45.21 H new ATOM 0 HG21 ILE A 38 -5.707 -2.141 2.305 1.00 2.02 H new ATOM 0 HG22 ILE A 38 -3.950 -2.255 2.051 1.00 2.02 H new ATOM 0 HG23 ILE A 38 -4.593 -1.295 3.405 1.00 2.02 H new ATOM 0 HD11 ILE A 38 -8.096 0.678 2.078 1.00 22.55 H new ATOM 0 HD12 ILE A 38 -7.528 -0.348 0.740 1.00 22.55 H new ATOM 0 HD13 ILE A 38 -7.404 -0.926 2.418 1.00 22.55 H new ATOM 580 N PHE A 39 -1.356 -0.526 2.026 1.00 65.32 N ATOM 581 CA PHE A 39 -0.175 -1.301 1.799 1.00 51.23 C ATOM 582 C PHE A 39 -0.280 -2.627 2.417 1.00 13.41 C ATOM 583 O PHE A 39 -0.686 -2.760 3.565 1.00 71.11 O ATOM 584 CB PHE A 39 1.077 -0.606 2.298 1.00 34.22 C ATOM 585 CG PHE A 39 1.492 0.517 1.445 1.00 70.41 C ATOM 586 CD1 PHE A 39 2.054 0.252 0.224 1.00 2.42 C ATOM 587 CD2 PHE A 39 1.326 1.822 1.837 1.00 73.42 C ATOM 588 CE1 PHE A 39 2.448 1.255 -0.602 1.00 24.10 C ATOM 589 CE2 PHE A 39 1.715 2.840 1.009 1.00 52.22 C ATOM 590 CZ PHE A 39 2.281 2.541 -0.221 1.00 32.41 C ATOM 0 H PHE A 39 -1.376 -0.053 2.930 1.00 65.32 H new ATOM 0 HA PHE A 39 -0.090 -1.415 0.718 1.00 51.23 H new ATOM 0 HB2 PHE A 39 0.904 -0.241 3.310 1.00 34.22 H new ATOM 0 HB3 PHE A 39 1.889 -1.331 2.355 1.00 34.22 H new ATOM 0 HD1 PHE A 39 2.186 -0.774 -0.087 1.00 2.42 H new ATOM 0 HD2 PHE A 39 0.888 2.045 2.799 1.00 73.42 H new ATOM 0 HE1 PHE A 39 2.893 1.026 -1.559 1.00 24.10 H new ATOM 0 HE2 PHE A 39 1.582 3.868 1.311 1.00 52.22 H new ATOM 0 HZ PHE A 39 2.590 3.340 -0.878 1.00 32.41 H new ATOM 600 N ILE A 40 0.064 -3.612 1.683 1.00 53.20 N ATOM 601 CA ILE A 40 0.048 -4.914 2.206 1.00 15.25 C ATOM 602 C ILE A 40 1.480 -5.334 2.364 1.00 61.23 C ATOM 603 O ILE A 40 2.254 -5.319 1.385 1.00 0.12 O ATOM 604 CB ILE A 40 -0.674 -5.912 1.281 1.00 41.44 C ATOM 605 CG1 ILE A 40 -1.983 -5.315 0.730 1.00 31.53 C ATOM 606 CG2 ILE A 40 -0.987 -7.169 2.080 1.00 73.21 C ATOM 607 CD1 ILE A 40 -3.006 -4.940 1.789 1.00 22.23 C ATOM 0 H ILE A 40 0.362 -3.538 0.710 1.00 53.20 H new ATOM 0 HA ILE A 40 -0.494 -4.914 3.152 1.00 15.25 H new ATOM 0 HB ILE A 40 -0.027 -6.143 0.435 1.00 41.44 H new ATOM 0 HG12 ILE A 40 -1.743 -4.427 0.145 1.00 31.53 H new ATOM 0 HG13 ILE A 40 -2.435 -6.034 0.047 1.00 31.53 H new ATOM 0 HG21 ILE A 40 -1.499 -7.888 1.441 1.00 73.21 H new ATOM 0 HG22 ILE A 40 -0.059 -7.607 2.448 1.00 73.21 H new ATOM 0 HG23 ILE A 40 -1.627 -6.913 2.924 1.00 73.21 H new ATOM 0 HD11 ILE A 40 -3.893 -4.529 1.308 1.00 22.23 H new ATOM 0 HD12 ILE A 40 -3.281 -5.827 2.360 1.00 22.23 H new ATOM 0 HD13 ILE A 40 -2.579 -4.195 2.460 1.00 22.23 H new ATOM 619 N THR A 41 1.848 -5.665 3.561 1.00 53.54 N ATOM 620 CA THR A 41 3.194 -6.056 3.849 1.00 74.03 C ATOM 621 C THR A 41 3.453 -7.471 3.355 1.00 51.02 C ATOM 622 O THR A 41 2.510 -8.202 2.980 1.00 74.50 O ATOM 623 CB THR A 41 3.477 -5.969 5.361 1.00 70.30 C ATOM 624 OG1 THR A 41 2.480 -6.721 6.087 1.00 73.21 O ATOM 625 CG2 THR A 41 3.470 -4.524 5.836 1.00 54.04 C ATOM 0 H THR A 41 1.224 -5.672 4.368 1.00 53.54 H new ATOM 0 HA THR A 41 3.864 -5.371 3.329 1.00 74.03 H new ATOM 0 HB THR A 41 4.465 -6.389 5.548 1.00 70.30 H new ATOM 0 HG1 THR A 41 2.664 -6.665 7.048 1.00 73.21 H new ATOM 0 HG21 THR A 41 3.672 -4.492 6.907 1.00 54.04 H new ATOM 0 HG22 THR A 41 4.238 -3.963 5.304 1.00 54.04 H new ATOM 0 HG23 THR A 41 2.494 -4.081 5.638 1.00 54.04 H new ATOM 633 N LYS A 42 4.708 -7.878 3.373 1.00 1.04 N ATOM 634 CA LYS A 42 5.092 -9.219 2.942 1.00 71.44 C ATOM 635 C LYS A 42 4.596 -10.271 3.937 1.00 33.20 C ATOM 636 O LYS A 42 4.681 -11.474 3.691 1.00 23.10 O ATOM 637 CB LYS A 42 6.605 -9.314 2.752 1.00 33.42 C ATOM 638 CG LYS A 42 7.145 -8.353 1.702 1.00 53.30 C ATOM 639 CD LYS A 42 8.650 -8.451 1.585 1.00 51.45 C ATOM 640 CE LYS A 42 9.184 -7.498 0.536 1.00 23.11 C ATOM 641 NZ LYS A 42 10.664 -7.521 0.475 1.00 14.41 N ATOM 0 H LYS A 42 5.488 -7.298 3.683 1.00 1.04 H new ATOM 0 HA LYS A 42 4.619 -9.417 1.980 1.00 71.44 H new ATOM 0 HB2 LYS A 42 7.096 -9.113 3.704 1.00 33.42 H new ATOM 0 HB3 LYS A 42 6.865 -10.334 2.468 1.00 33.42 H new ATOM 0 HG2 LYS A 42 6.689 -8.573 0.737 1.00 53.30 H new ATOM 0 HG3 LYS A 42 6.865 -7.332 1.962 1.00 53.30 H new ATOM 0 HD2 LYS A 42 9.107 -8.227 2.549 1.00 51.45 H new ATOM 0 HD3 LYS A 42 8.931 -9.472 1.328 1.00 51.45 H new ATOM 0 HE2 LYS A 42 8.776 -7.765 -0.439 1.00 23.11 H new ATOM 0 HE3 LYS A 42 8.845 -6.486 0.758 1.00 23.11 H new ATOM 0 HZ1 LYS A 42 10.972 -7.421 -0.513 1.00 14.41 H new ATOM 0 HZ2 LYS A 42 11.047 -6.735 1.038 1.00 14.41 H new ATOM 0 HZ3 LYS A 42 11.013 -8.423 0.857 1.00 14.41 H new ATOM 655 N ARG A 43 4.097 -9.799 5.070 1.00 71.03 N ATOM 656 CA ARG A 43 3.525 -10.658 6.088 1.00 20.30 C ATOM 657 C ARG A 43 2.050 -10.933 5.781 1.00 43.22 C ATOM 658 O ARG A 43 1.438 -11.817 6.373 1.00 10.05 O ATOM 659 CB ARG A 43 3.634 -10.001 7.466 1.00 12.32 C ATOM 660 CG ARG A 43 5.049 -9.696 7.924 1.00 13.05 C ATOM 661 CD ARG A 43 5.039 -9.081 9.314 1.00 61.22 C ATOM 662 NE ARG A 43 4.449 -9.993 10.302 1.00 4.15 N ATOM 663 CZ ARG A 43 3.838 -9.630 11.438 1.00 72.23 C ATOM 664 NH1 ARG A 43 3.696 -8.344 11.753 1.00 54.13 N ATOM 665 NH2 ARG A 43 3.361 -10.562 12.245 1.00 44.03 N ATOM 0 H ARG A 43 4.079 -8.807 5.307 1.00 71.03 H new ATOM 0 HA ARG A 43 4.079 -11.597 6.091 1.00 20.30 H new ATOM 0 HB2 ARG A 43 3.064 -9.072 7.454 1.00 12.32 H new ATOM 0 HB3 ARG A 43 3.164 -10.654 8.201 1.00 12.32 H new ATOM 0 HG2 ARG A 43 5.641 -10.611 7.929 1.00 13.05 H new ATOM 0 HG3 ARG A 43 5.525 -9.013 7.221 1.00 13.05 H new ATOM 0 HD2 ARG A 43 6.058 -8.832 9.610 1.00 61.22 H new ATOM 0 HD3 ARG A 43 4.475 -8.148 9.296 1.00 61.22 H new ATOM 0 HE ARG A 43 4.510 -10.992 10.106 1.00 4.15 H new ATOM 0 HH11 ARG A 43 4.054 -7.623 11.127 1.00 54.13 H new ATOM 0 HH12 ARG A 43 3.229 -8.080 12.621 1.00 54.13 H new ATOM 0 HH21 ARG A 43 3.460 -11.547 12.001 1.00 44.03 H new ATOM 0 HH22 ARG A 43 2.894 -10.296 13.112 1.00 44.03 H new ATOM 679 N GLY A 44 1.483 -10.153 4.869 1.00 45.32 N ATOM 680 CA GLY A 44 0.091 -10.334 4.505 1.00 23.10 C ATOM 681 C GLY A 44 -0.838 -9.459 5.315 1.00 33.12 C ATOM 682 O GLY A 44 -2.056 -9.662 5.318 1.00 44.42 O ATOM 0 H GLY A 44 1.962 -9.399 4.376 1.00 45.32 H new ATOM 0 HA2 GLY A 44 -0.036 -10.110 3.446 1.00 23.10 H new ATOM 0 HA3 GLY A 44 -0.185 -11.379 4.646 1.00 23.10 H new ATOM 686 N LEU A 45 -0.271 -8.482 5.991 1.00 51.33 N ATOM 687 CA LEU A 45 -1.044 -7.574 6.819 1.00 34.54 C ATOM 688 C LEU A 45 -1.370 -6.336 6.071 1.00 10.03 C ATOM 689 O LEU A 45 -0.603 -5.887 5.211 1.00 33.13 O ATOM 690 CB LEU A 45 -0.306 -7.228 8.091 1.00 44.40 C ATOM 691 CG LEU A 45 -0.012 -8.387 9.015 1.00 53.52 C ATOM 692 CD1 LEU A 45 0.765 -7.902 10.196 1.00 3.03 C ATOM 693 CD2 LEU A 45 -1.296 -9.052 9.472 1.00 53.53 C ATOM 0 H LEU A 45 0.731 -8.294 5.984 1.00 51.33 H new ATOM 0 HA LEU A 45 -1.970 -8.081 7.088 1.00 34.54 H new ATOM 0 HB2 LEU A 45 0.638 -6.752 7.824 1.00 44.40 H new ATOM 0 HB3 LEU A 45 -0.891 -6.490 8.639 1.00 44.40 H new ATOM 0 HG LEU A 45 0.578 -9.126 8.472 1.00 53.52 H new ATOM 0 HD11 LEU A 45 0.976 -8.739 10.861 1.00 3.03 H new ATOM 0 HD12 LEU A 45 1.703 -7.461 9.858 1.00 3.03 H new ATOM 0 HD13 LEU A 45 0.183 -7.151 10.731 1.00 3.03 H new ATOM 0 HD21 LEU A 45 -1.059 -9.883 10.136 1.00 53.53 H new ATOM 0 HD22 LEU A 45 -1.912 -8.327 10.004 1.00 53.53 H new ATOM 0 HD23 LEU A 45 -1.841 -9.424 8.605 1.00 53.53 H new ATOM 705 N LYS A 46 -2.480 -5.785 6.411 1.00 53.41 N ATOM 706 CA LYS A 46 -3.015 -4.649 5.735 1.00 12.01 C ATOM 707 C LYS A 46 -2.740 -3.395 6.504 1.00 74.10 C ATOM 708 O LYS A 46 -3.169 -3.245 7.645 1.00 60.44 O ATOM 709 CB LYS A 46 -4.492 -4.861 5.572 1.00 62.34 C ATOM 710 CG LYS A 46 -4.796 -6.107 4.780 1.00 12.12 C ATOM 711 CD LYS A 46 -6.243 -6.483 4.833 1.00 52.13 C ATOM 712 CE LYS A 46 -7.138 -5.374 4.295 1.00 62.11 C ATOM 713 NZ LYS A 46 -8.557 -5.783 4.261 1.00 23.23 N ATOM 0 H LYS A 46 -3.058 -6.116 7.184 1.00 53.41 H new ATOM 0 HA LYS A 46 -2.543 -4.538 4.759 1.00 12.01 H new ATOM 0 HB2 LYS A 46 -4.959 -4.932 6.554 1.00 62.34 H new ATOM 0 HB3 LYS A 46 -4.930 -3.997 5.072 1.00 62.34 H new ATOM 0 HG2 LYS A 46 -4.502 -5.954 3.742 1.00 12.12 H new ATOM 0 HG3 LYS A 46 -4.196 -6.932 5.163 1.00 12.12 H new ATOM 0 HD2 LYS A 46 -6.403 -7.392 4.254 1.00 52.13 H new ATOM 0 HD3 LYS A 46 -6.522 -6.708 5.862 1.00 52.13 H new ATOM 0 HE2 LYS A 46 -7.030 -4.486 4.918 1.00 62.11 H new ATOM 0 HE3 LYS A 46 -6.814 -5.100 3.291 1.00 62.11 H new ATOM 0 HZ1 LYS A 46 -9.135 -5.002 3.889 1.00 23.23 H new ATOM 0 HZ2 LYS A 46 -8.664 -6.615 3.647 1.00 23.23 H new ATOM 0 HZ3 LYS A 46 -8.873 -6.020 5.223 1.00 23.23 H new ATOM 727 N VAL A 47 -2.020 -2.528 5.891 1.00 41.11 N ATOM 728 CA VAL A 47 -1.665 -1.245 6.472 1.00 73.32 C ATOM 729 C VAL A 47 -2.350 -0.136 5.670 1.00 70.22 C ATOM 730 O VAL A 47 -2.553 -0.283 4.479 1.00 70.22 O ATOM 731 CB VAL A 47 -0.117 -1.033 6.457 1.00 23.04 C ATOM 732 CG1 VAL A 47 0.285 0.274 7.136 1.00 24.02 C ATOM 733 CG2 VAL A 47 0.594 -2.214 7.108 1.00 4.24 C ATOM 0 H VAL A 47 -1.644 -2.674 4.954 1.00 41.11 H new ATOM 0 HA VAL A 47 -1.997 -1.219 7.510 1.00 73.32 H new ATOM 0 HB VAL A 47 0.192 -0.969 5.414 1.00 23.04 H new ATOM 0 HG11 VAL A 47 1.369 0.382 7.104 1.00 24.02 H new ATOM 0 HG12 VAL A 47 -0.179 1.112 6.616 1.00 24.02 H new ATOM 0 HG13 VAL A 47 -0.048 0.262 8.174 1.00 24.02 H new ATOM 0 HG21 VAL A 47 1.671 -2.047 7.087 1.00 4.24 H new ATOM 0 HG22 VAL A 47 0.262 -2.314 8.141 1.00 4.24 H new ATOM 0 HG23 VAL A 47 0.358 -3.127 6.561 1.00 4.24 H new ATOM 743 N CYS A 48 -2.700 0.957 6.303 1.00 43.22 N ATOM 744 CA CYS A 48 -3.370 2.026 5.596 1.00 32.41 C ATOM 745 C CYS A 48 -2.547 3.298 5.741 1.00 14.42 C ATOM 746 O CYS A 48 -2.230 3.724 6.854 1.00 24.51 O ATOM 747 CB CYS A 48 -4.740 2.251 6.206 1.00 75.44 C ATOM 748 SG CYS A 48 -5.753 0.746 6.399 1.00 45.55 S ATOM 0 H CYS A 48 -2.536 1.131 7.295 1.00 43.22 H new ATOM 0 HA CYS A 48 -3.477 1.765 4.543 1.00 32.41 H new ATOM 0 HB2 CYS A 48 -4.614 2.714 7.185 1.00 75.44 H new ATOM 0 HB3 CYS A 48 -5.286 2.961 5.585 1.00 75.44 H new ATOM 0 HG CYS A 48 -6.898 1.058 6.930 1.00 45.55 H new ATOM 753 N ALA A 49 -2.222 3.913 4.637 1.00 13.25 N ATOM 754 CA ALA A 49 -1.356 5.061 4.640 1.00 51.34 C ATOM 755 C ALA A 49 -1.911 6.185 3.779 1.00 21.52 C ATOM 756 O ALA A 49 -2.634 5.941 2.809 1.00 23.33 O ATOM 757 CB ALA A 49 0.012 4.644 4.160 1.00 71.01 C ATOM 0 H ALA A 49 -2.549 3.634 3.712 1.00 13.25 H new ATOM 0 HA ALA A 49 -1.287 5.446 5.657 1.00 51.34 H new ATOM 0 HB1 ALA A 49 0.676 5.508 4.159 1.00 71.01 H new ATOM 0 HB2 ALA A 49 0.413 3.879 4.825 1.00 71.01 H new ATOM 0 HB3 ALA A 49 -0.064 4.243 3.149 1.00 71.01 H new ATOM 763 N ASP A 50 -1.585 7.407 4.148 1.00 32.41 N ATOM 764 CA ASP A 50 -2.054 8.597 3.434 1.00 2.44 C ATOM 765 C ASP A 50 -1.222 8.835 2.170 1.00 31.22 C ATOM 766 O ASP A 50 -0.004 8.905 2.235 1.00 4.42 O ATOM 767 CB ASP A 50 -1.981 9.821 4.347 1.00 43.05 C ATOM 768 CG ASP A 50 -2.425 11.093 3.664 1.00 34.32 C ATOM 769 OD1 ASP A 50 -3.638 11.390 3.643 1.00 54.31 O ATOM 770 OD2 ASP A 50 -1.577 11.818 3.157 1.00 42.51 O ATOM 0 H ASP A 50 -0.988 7.613 4.949 1.00 32.41 H new ATOM 0 HA ASP A 50 -3.090 8.434 3.139 1.00 2.44 H new ATOM 0 HB2 ASP A 50 -2.604 9.650 5.225 1.00 43.05 H new ATOM 0 HB3 ASP A 50 -0.957 9.943 4.701 1.00 43.05 H new ATOM 775 N PRO A 51 -1.881 8.983 1.005 1.00 71.54 N ATOM 776 CA PRO A 51 -1.197 9.159 -0.299 1.00 73.41 C ATOM 777 C PRO A 51 -0.393 10.464 -0.413 1.00 4.23 C ATOM 778 O PRO A 51 0.456 10.605 -1.300 1.00 74.42 O ATOM 779 CB PRO A 51 -2.354 9.176 -1.310 1.00 64.53 C ATOM 780 CG PRO A 51 -3.553 9.558 -0.518 1.00 31.04 C ATOM 781 CD PRO A 51 -3.347 8.986 0.853 1.00 44.52 C ATOM 0 HA PRO A 51 -0.461 8.370 -0.456 1.00 73.41 H new ATOM 0 HB2 PRO A 51 -2.167 9.890 -2.112 1.00 64.53 H new ATOM 0 HB3 PRO A 51 -2.484 8.200 -1.777 1.00 64.53 H new ATOM 0 HG2 PRO A 51 -3.663 10.642 -0.475 1.00 31.04 H new ATOM 0 HG3 PRO A 51 -4.462 9.163 -0.972 1.00 31.04 H new ATOM 0 HD2 PRO A 51 -3.829 9.594 1.619 1.00 44.52 H new ATOM 0 HD3 PRO A 51 -3.762 7.981 0.936 1.00 44.52 H new ATOM 789 N GLN A 52 -0.636 11.404 0.475 1.00 65.24 N ATOM 790 CA GLN A 52 0.029 12.682 0.406 1.00 61.33 C ATOM 791 C GLN A 52 1.332 12.631 1.192 1.00 22.24 C ATOM 792 O GLN A 52 2.170 13.538 1.097 1.00 44.40 O ATOM 793 CB GLN A 52 -0.894 13.795 0.911 1.00 3.00 C ATOM 794 CG GLN A 52 -2.223 13.880 0.156 1.00 40.22 C ATOM 795 CD GLN A 52 -2.052 14.226 -1.308 1.00 3.51 C ATOM 796 OE1 GLN A 52 -1.896 13.346 -2.161 1.00 74.13 O ATOM 797 NE2 GLN A 52 -2.090 15.492 -1.620 1.00 1.44 N ATOM 0 H GLN A 52 -1.289 11.305 1.252 1.00 65.24 H new ATOM 0 HA GLN A 52 0.271 12.906 -0.633 1.00 61.33 H new ATOM 0 HB2 GLN A 52 -1.097 13.634 1.970 1.00 3.00 H new ATOM 0 HB3 GLN A 52 -0.376 14.751 0.827 1.00 3.00 H new ATOM 0 HG2 GLN A 52 -2.743 12.926 0.240 1.00 40.22 H new ATOM 0 HG3 GLN A 52 -2.856 14.631 0.629 1.00 40.22 H new ATOM 0 HE21 GLN A 52 -2.220 16.193 -0.891 1.00 1.44 H new ATOM 0 HE22 GLN A 52 -1.989 15.781 -2.593 1.00 1.44 H new ATOM 806 N ALA A 53 1.500 11.563 1.965 1.00 21.24 N ATOM 807 CA ALA A 53 2.720 11.343 2.713 1.00 54.44 C ATOM 808 C ALA A 53 3.860 11.055 1.759 1.00 64.51 C ATOM 809 O ALA A 53 3.727 10.241 0.830 1.00 62.21 O ATOM 810 CB ALA A 53 2.544 10.214 3.711 1.00 23.13 C ATOM 0 H ALA A 53 0.797 10.834 2.086 1.00 21.24 H new ATOM 0 HA ALA A 53 2.957 12.245 3.277 1.00 54.44 H new ATOM 0 HB1 ALA A 53 3.473 10.067 4.261 1.00 23.13 H new ATOM 0 HB2 ALA A 53 1.745 10.466 4.408 1.00 23.13 H new ATOM 0 HB3 ALA A 53 2.287 9.297 3.181 1.00 23.13 H new ATOM 816 N THR A 54 4.980 11.712 1.988 1.00 61.45 N ATOM 817 CA THR A 54 6.132 11.619 1.112 1.00 31.05 C ATOM 818 C THR A 54 6.663 10.182 1.041 1.00 71.21 C ATOM 819 O THR A 54 7.131 9.736 -0.011 1.00 5.10 O ATOM 820 CB THR A 54 7.251 12.576 1.583 1.00 13.11 C ATOM 821 OG1 THR A 54 6.709 13.905 1.730 1.00 4.24 O ATOM 822 CG2 THR A 54 8.393 12.612 0.575 1.00 2.10 C ATOM 0 H THR A 54 5.117 12.328 2.790 1.00 61.45 H new ATOM 0 HA THR A 54 5.812 11.913 0.112 1.00 31.05 H new ATOM 0 HB THR A 54 7.637 12.217 2.537 1.00 13.11 H new ATOM 0 HG1 THR A 54 7.415 14.515 2.030 1.00 4.24 H new ATOM 0 HG21 THR A 54 9.168 13.292 0.928 1.00 2.10 H new ATOM 0 HG22 THR A 54 8.811 11.612 0.463 1.00 2.10 H new ATOM 0 HG23 THR A 54 8.018 12.958 -0.388 1.00 2.10 H new ATOM 830 N TRP A 55 6.545 9.448 2.138 1.00 54.54 N ATOM 831 CA TRP A 55 7.061 8.082 2.164 1.00 63.54 C ATOM 832 C TRP A 55 6.166 7.157 1.376 1.00 34.22 C ATOM 833 O TRP A 55 6.625 6.194 0.761 1.00 62.22 O ATOM 834 CB TRP A 55 7.244 7.566 3.585 1.00 23.00 C ATOM 835 CG TRP A 55 5.987 7.338 4.368 1.00 3.34 C ATOM 836 CD1 TRP A 55 5.282 8.257 5.045 1.00 11.40 C ATOM 837 CD2 TRP A 55 5.314 6.098 4.570 1.00 52.52 C ATOM 838 NE1 TRP A 55 4.224 7.685 5.675 1.00 15.54 N ATOM 839 CE2 TRP A 55 4.215 6.361 5.395 1.00 41.42 C ATOM 840 CE3 TRP A 55 5.534 4.796 4.131 1.00 21.35 C ATOM 841 CZ2 TRP A 55 3.346 5.388 5.800 1.00 22.12 C ATOM 842 CZ3 TRP A 55 4.653 3.812 4.531 1.00 70.34 C ATOM 843 CH2 TRP A 55 3.569 4.116 5.361 1.00 12.41 C ATOM 0 H TRP A 55 6.108 9.763 3.004 1.00 54.54 H new ATOM 0 HA TRP A 55 8.045 8.102 1.696 1.00 63.54 H new ATOM 0 HB2 TRP A 55 7.796 6.627 3.541 1.00 23.00 H new ATOM 0 HB3 TRP A 55 7.865 8.276 4.131 1.00 23.00 H new ATOM 0 HD1 TRP A 55 5.523 9.309 5.084 1.00 11.40 H new ATOM 0 HE1 TRP A 55 3.548 8.173 6.262 1.00 15.54 H new ATOM 0 HE3 TRP A 55 6.373 4.561 3.493 1.00 21.35 H new ATOM 0 HZ2 TRP A 55 2.511 5.618 6.445 1.00 22.12 H new ATOM 0 HZ3 TRP A 55 4.802 2.795 4.199 1.00 70.34 H new ATOM 0 HH2 TRP A 55 2.895 3.327 5.660 1.00 12.41 H new ATOM 854 N VAL A 56 4.890 7.464 1.389 1.00 1.21 N ATOM 855 CA VAL A 56 3.932 6.711 0.646 1.00 63.21 C ATOM 856 C VAL A 56 4.186 6.908 -0.809 1.00 4.51 C ATOM 857 O VAL A 56 4.286 5.955 -1.542 1.00 25.33 O ATOM 858 CB VAL A 56 2.490 7.092 1.023 1.00 75.51 C ATOM 859 CG1 VAL A 56 1.478 6.427 0.104 1.00 42.01 C ATOM 860 CG2 VAL A 56 2.224 6.695 2.452 1.00 21.24 C ATOM 0 H VAL A 56 4.497 8.243 1.917 1.00 1.21 H new ATOM 0 HA VAL A 56 4.043 5.655 0.891 1.00 63.21 H new ATOM 0 HB VAL A 56 2.382 8.171 0.911 1.00 75.51 H new ATOM 0 HG11 VAL A 56 0.471 6.719 0.400 1.00 42.01 H new ATOM 0 HG12 VAL A 56 1.659 6.740 -0.924 1.00 42.01 H new ATOM 0 HG13 VAL A 56 1.578 5.344 0.176 1.00 42.01 H new ATOM 0 HG21 VAL A 56 1.203 6.964 2.720 1.00 21.24 H new ATOM 0 HG22 VAL A 56 2.356 5.619 2.561 1.00 21.24 H new ATOM 0 HG23 VAL A 56 2.921 7.214 3.110 1.00 21.24 H new ATOM 870 N ARG A 57 4.347 8.155 -1.210 1.00 40.43 N ATOM 871 CA ARG A 57 4.665 8.477 -2.590 1.00 21.21 C ATOM 872 C ARG A 57 5.970 7.850 -2.998 1.00 5.24 C ATOM 873 O ARG A 57 6.164 7.483 -4.144 1.00 71.05 O ATOM 874 CB ARG A 57 4.718 9.975 -2.802 1.00 74.43 C ATOM 875 CG ARG A 57 3.399 10.634 -2.582 1.00 41.21 C ATOM 876 CD ARG A 57 3.466 12.109 -2.850 1.00 41.45 C ATOM 877 NE ARG A 57 2.159 12.728 -2.701 1.00 33.24 N ATOM 878 CZ ARG A 57 1.919 14.032 -2.813 1.00 33.20 C ATOM 879 NH1 ARG A 57 2.911 14.891 -3.024 1.00 3.23 N ATOM 880 NH2 ARG A 57 0.693 14.478 -2.706 1.00 2.21 N ATOM 0 H ARG A 57 4.262 8.966 -0.597 1.00 40.43 H new ATOM 0 HA ARG A 57 3.871 8.069 -3.216 1.00 21.21 H new ATOM 0 HB2 ARG A 57 5.453 10.408 -2.124 1.00 74.43 H new ATOM 0 HB3 ARG A 57 5.059 10.182 -3.816 1.00 74.43 H new ATOM 0 HG2 ARG A 57 2.652 10.179 -3.232 1.00 41.21 H new ATOM 0 HG3 ARG A 57 3.074 10.465 -1.555 1.00 41.21 H new ATOM 0 HD2 ARG A 57 4.173 12.575 -2.163 1.00 41.45 H new ATOM 0 HD3 ARG A 57 3.841 12.282 -3.859 1.00 41.45 H new ATOM 0 HE ARG A 57 1.368 12.118 -2.496 1.00 33.24 H new ATOM 0 HH11 ARG A 57 3.870 14.553 -3.102 1.00 3.23 H new ATOM 0 HH12 ARG A 57 2.713 15.888 -3.108 1.00 3.23 H new ATOM 0 HH21 ARG A 57 -0.074 13.827 -2.537 1.00 2.21 H new ATOM 0 HH22 ARG A 57 0.504 15.477 -2.791 1.00 2.21 H new ATOM 894 N ASP A 58 6.852 7.721 -2.057 1.00 41.41 N ATOM 895 CA ASP A 58 8.141 7.111 -2.304 1.00 32.40 C ATOM 896 C ASP A 58 7.986 5.612 -2.599 1.00 21.12 C ATOM 897 O ASP A 58 8.537 5.108 -3.570 1.00 31.22 O ATOM 898 CB ASP A 58 9.084 7.349 -1.119 1.00 50.44 C ATOM 899 CG ASP A 58 10.471 6.811 -1.346 1.00 14.44 C ATOM 900 OD1 ASP A 58 11.240 7.442 -2.107 1.00 55.50 O ATOM 901 OD2 ASP A 58 10.830 5.773 -0.744 1.00 53.12 O ATOM 0 H ASP A 58 6.709 8.031 -1.096 1.00 41.41 H new ATOM 0 HA ASP A 58 8.582 7.579 -3.184 1.00 32.40 H new ATOM 0 HB2 ASP A 58 9.145 8.419 -0.921 1.00 50.44 H new ATOM 0 HB3 ASP A 58 8.662 6.883 -0.228 1.00 50.44 H new ATOM 906 N CYS A 59 7.186 4.917 -1.802 1.00 72.21 N ATOM 907 CA CYS A 59 7.020 3.478 -2.000 1.00 2.14 C ATOM 908 C CYS A 59 5.961 3.136 -3.044 1.00 71.55 C ATOM 909 O CYS A 59 6.173 2.260 -3.885 1.00 32.31 O ATOM 910 CB CYS A 59 6.651 2.767 -0.720 1.00 43.12 C ATOM 911 SG CYS A 59 7.853 2.893 0.662 1.00 3.13 S ATOM 0 H CYS A 59 6.651 5.312 -1.028 1.00 72.21 H new ATOM 0 HA CYS A 59 7.993 3.137 -2.353 1.00 2.14 H new ATOM 0 HB2 CYS A 59 5.693 3.158 -0.376 1.00 43.12 H new ATOM 0 HB3 CYS A 59 6.501 1.711 -0.947 1.00 43.12 H new ATOM 916 N VAL A 60 4.823 3.832 -2.995 1.00 11.11 N ATOM 917 CA VAL A 60 3.677 3.530 -3.860 1.00 21.34 C ATOM 918 C VAL A 60 4.073 3.759 -5.318 1.00 70.33 C ATOM 919 O VAL A 60 3.568 3.106 -6.228 1.00 61.30 O ATOM 920 CB VAL A 60 2.404 4.402 -3.489 1.00 33.21 C ATOM 921 CG1 VAL A 60 2.462 5.798 -4.041 1.00 12.32 C ATOM 922 CG2 VAL A 60 1.138 3.749 -3.915 1.00 13.55 C ATOM 0 H VAL A 60 4.669 4.615 -2.360 1.00 11.11 H new ATOM 0 HA VAL A 60 3.402 2.486 -3.709 1.00 21.34 H new ATOM 0 HB VAL A 60 2.417 4.475 -2.402 1.00 33.21 H new ATOM 0 HG11 VAL A 60 1.562 6.341 -3.752 1.00 12.32 H new ATOM 0 HG12 VAL A 60 3.339 6.310 -3.644 1.00 12.32 H new ATOM 0 HG13 VAL A 60 2.527 5.757 -5.128 1.00 12.32 H new ATOM 0 HG21 VAL A 60 0.293 4.381 -3.641 1.00 13.55 H new ATOM 0 HG22 VAL A 60 1.148 3.605 -4.995 1.00 13.55 H new ATOM 0 HG23 VAL A 60 1.043 2.782 -3.421 1.00 13.55 H new ATOM 932 N ARG A 61 5.026 4.653 -5.513 1.00 63.03 N ATOM 933 CA ARG A 61 5.475 4.975 -6.862 1.00 52.13 C ATOM 934 C ARG A 61 6.592 4.070 -7.264 1.00 64.05 C ATOM 935 O ARG A 61 6.690 3.694 -8.417 1.00 41.45 O ATOM 936 CB ARG A 61 5.883 6.439 -7.045 1.00 43.10 C ATOM 937 CG ARG A 61 4.749 7.441 -6.875 1.00 14.52 C ATOM 938 CD ARG A 61 5.233 8.860 -7.156 1.00 74.22 C ATOM 939 NE ARG A 61 6.344 9.255 -6.272 1.00 23.03 N ATOM 940 CZ ARG A 61 7.014 10.419 -6.339 1.00 23.24 C ATOM 941 NH1 ARG A 61 6.670 11.340 -7.236 1.00 34.02 N ATOM 942 NH2 ARG A 61 8.014 10.662 -5.496 1.00 5.52 N ATOM 0 H ARG A 61 5.500 5.164 -4.768 1.00 63.03 H new ATOM 0 HA ARG A 61 4.616 4.818 -7.514 1.00 52.13 H new ATOM 0 HB2 ARG A 61 6.669 6.675 -6.328 1.00 43.10 H new ATOM 0 HB3 ARG A 61 6.312 6.561 -8.040 1.00 43.10 H new ATOM 0 HG2 ARG A 61 3.932 7.190 -7.551 1.00 14.52 H new ATOM 0 HG3 ARG A 61 4.354 7.381 -5.861 1.00 14.52 H new ATOM 0 HD2 ARG A 61 5.554 8.933 -8.195 1.00 74.22 H new ATOM 0 HD3 ARG A 61 4.404 9.557 -7.029 1.00 74.22 H new ATOM 0 HE ARG A 61 6.628 8.592 -5.551 1.00 23.03 H new ATOM 0 HH11 ARG A 61 5.895 11.164 -7.876 1.00 34.02 H new ATOM 0 HH12 ARG A 61 7.181 12.222 -7.283 1.00 34.02 H new ATOM 0 HH21 ARG A 61 8.273 9.965 -4.798 1.00 5.52 H new ATOM 0 HH22 ARG A 61 8.521 11.545 -5.548 1.00 5.52 H new ATOM 956 N SER A 62 7.429 3.698 -6.304 1.00 14.35 N ATOM 957 CA SER A 62 8.501 2.778 -6.570 1.00 23.42 C ATOM 958 C SER A 62 7.912 1.451 -7.036 1.00 61.53 C ATOM 959 O SER A 62 8.364 0.889 -8.009 1.00 20.31 O ATOM 960 CB SER A 62 9.382 2.586 -5.327 1.00 73.33 C ATOM 961 OG SER A 62 10.498 1.740 -5.597 1.00 71.21 O ATOM 0 H SER A 62 7.377 4.025 -5.339 1.00 14.35 H new ATOM 0 HA SER A 62 9.138 3.183 -7.356 1.00 23.42 H new ATOM 0 HB2 SER A 62 9.737 3.556 -4.979 1.00 73.33 H new ATOM 0 HB3 SER A 62 8.786 2.157 -4.522 1.00 73.33 H new ATOM 0 HG SER A 62 11.038 1.641 -4.785 1.00 71.21 H new ATOM 967 N MET A 63 6.854 0.993 -6.353 1.00 32.52 N ATOM 968 CA MET A 63 6.165 -0.254 -6.714 1.00 41.34 C ATOM 969 C MET A 63 5.623 -0.196 -8.135 1.00 23.42 C ATOM 970 O MET A 63 5.685 -1.178 -8.873 1.00 20.31 O ATOM 971 CB MET A 63 5.038 -0.576 -5.731 1.00 4.20 C ATOM 972 CG MET A 63 5.504 -0.901 -4.323 1.00 2.45 C ATOM 973 SD MET A 63 6.555 -2.370 -4.245 1.00 65.41 S ATOM 974 CE MET A 63 5.422 -3.632 -4.832 1.00 14.12 C ATOM 0 H MET A 63 6.455 1.470 -5.544 1.00 32.52 H new ATOM 0 HA MET A 63 6.903 -1.054 -6.660 1.00 41.34 H new ATOM 0 HB2 MET A 63 4.357 0.274 -5.688 1.00 4.20 H new ATOM 0 HB3 MET A 63 4.468 -1.422 -6.116 1.00 4.20 H new ATOM 0 HG2 MET A 63 6.052 -0.048 -3.922 1.00 2.45 H new ATOM 0 HG3 MET A 63 4.634 -1.050 -3.684 1.00 2.45 H new ATOM 0 HE1 MET A 63 5.795 -4.616 -4.548 1.00 14.12 H new ATOM 0 HE2 MET A 63 4.439 -3.474 -4.388 1.00 14.12 H new ATOM 0 HE3 MET A 63 5.343 -3.573 -5.918 1.00 14.12 H new ATOM 984 N ASP A 64 5.102 0.956 -8.516 1.00 13.43 N ATOM 985 CA ASP A 64 4.614 1.169 -9.882 1.00 12.12 C ATOM 986 C ASP A 64 5.773 1.182 -10.858 1.00 2.35 C ATOM 987 O ASP A 64 5.735 0.541 -11.909 1.00 0.22 O ATOM 988 CB ASP A 64 3.837 2.487 -9.980 1.00 44.13 C ATOM 989 CG ASP A 64 3.495 2.859 -11.411 1.00 5.32 C ATOM 990 OD1 ASP A 64 2.591 2.234 -12.006 1.00 0.52 O ATOM 991 OD2 ASP A 64 4.117 3.797 -11.953 1.00 32.15 O ATOM 0 H ASP A 64 5.002 1.765 -7.903 1.00 13.43 H new ATOM 0 HA ASP A 64 3.943 0.348 -10.136 1.00 12.12 H new ATOM 0 HB2 ASP A 64 2.918 2.406 -9.400 1.00 44.13 H new ATOM 0 HB3 ASP A 64 4.427 3.286 -9.532 1.00 44.13 H new ATOM 996 N ARG A 65 6.804 1.880 -10.470 1.00 72.13 N ATOM 997 CA ARG A 65 8.000 2.052 -11.256 1.00 61.40 C ATOM 998 C ARG A 65 8.733 0.708 -11.449 1.00 23.42 C ATOM 999 O ARG A 65 9.435 0.522 -12.422 1.00 32.42 O ATOM 1000 CB ARG A 65 8.883 3.099 -10.592 1.00 34.03 C ATOM 1001 CG ARG A 65 10.052 3.564 -11.413 1.00 1.25 C ATOM 1002 CD ARG A 65 10.823 4.624 -10.655 1.00 43.21 C ATOM 1003 NE ARG A 65 11.955 5.141 -11.414 1.00 45.25 N ATOM 1004 CZ ARG A 65 12.802 6.082 -10.974 1.00 1.30 C ATOM 1005 NH1 ARG A 65 12.658 6.612 -9.758 1.00 75.53 N ATOM 1006 NH2 ARG A 65 13.786 6.486 -11.751 1.00 5.05 N ATOM 0 H ARG A 65 6.839 2.361 -9.571 1.00 72.13 H new ATOM 0 HA ARG A 65 7.737 2.404 -12.254 1.00 61.40 H new ATOM 0 HB2 ARG A 65 8.268 3.964 -10.342 1.00 34.03 H new ATOM 0 HB3 ARG A 65 9.258 2.692 -9.653 1.00 34.03 H new ATOM 0 HG2 ARG A 65 10.704 2.722 -11.643 1.00 1.25 H new ATOM 0 HG3 ARG A 65 9.703 3.966 -12.364 1.00 1.25 H new ATOM 0 HD2 ARG A 65 10.153 5.446 -10.403 1.00 43.21 H new ATOM 0 HD3 ARG A 65 11.181 4.205 -9.714 1.00 43.21 H new ATOM 0 HE ARG A 65 12.114 4.759 -12.347 1.00 45.25 H new ATOM 0 HH11 ARG A 65 11.898 6.302 -9.153 1.00 75.53 H new ATOM 0 HH12 ARG A 65 13.308 7.328 -9.433 1.00 75.53 H new ATOM 0 HH21 ARG A 65 13.900 6.083 -12.681 1.00 5.05 H new ATOM 0 HH22 ARG A 65 14.434 7.202 -11.423 1.00 5.05 H new