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= 0.292 USER MOD Set 1.2: A 17 GLN : amide:sc= 0 X(o=0.29,f=0.29) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0249 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 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.336 USER MOD Single : A 41 THR OG1 : rot 155:sc= -0.0893 USER MOD Single : A 42 LYS NZ :NH3+ -158:sc= 0.582 (180deg=0.309) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.66 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.37) 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 (180deg=-0.387) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.609 6.337 8.944 1.00 5.03 N ATOM 171 CA LEU A 14 -4.318 6.273 8.283 1.00 41.55 C ATOM 172 C LEU A 14 -3.201 6.269 9.322 1.00 23.15 C ATOM 173 O LEU A 14 -3.357 6.830 10.418 1.00 21.40 O ATOM 174 CB LEU A 14 -4.164 7.448 7.300 1.00 30.10 C ATOM 175 CG LEU A 14 -5.199 7.501 6.156 1.00 74.34 C ATOM 176 CD1 LEU A 14 -5.004 8.731 5.292 1.00 72.31 C ATOM 177 CD2 LEU A 14 -5.118 6.254 5.304 1.00 52.02 C ATOM 0 HA LEU A 14 -4.252 5.348 7.710 1.00 41.55 H new ATOM 0 HB2 LEU A 14 -4.223 8.379 7.863 1.00 30.10 H new ATOM 0 HB3 LEU A 14 -3.167 7.403 6.862 1.00 30.10 H new ATOM 0 HG LEU A 14 -6.188 7.556 6.611 1.00 74.34 H new ATOM 0 HD11 LEU A 14 -5.749 8.738 4.496 1.00 72.31 H new ATOM 0 HD12 LEU A 14 -5.117 9.627 5.903 1.00 72.31 H new ATOM 0 HD13 LEU A 14 -4.006 8.714 4.855 1.00 72.31 H new ATOM 0 HD21 LEU A 14 -5.856 6.312 4.504 1.00 52.02 H new ATOM 0 HD22 LEU A 14 -4.120 6.172 4.873 1.00 52.02 H new ATOM 0 HD23 LEU A 14 -5.320 5.378 5.921 1.00 52.02 H new ATOM 189 N THR A 15 -2.091 5.647 8.988 1.00 53.43 N ATOM 190 CA THR A 15 -0.987 5.485 9.906 1.00 53.01 C ATOM 191 C THR A 15 -0.027 6.687 9.859 1.00 4.42 C ATOM 192 O THR A 15 -0.123 7.557 8.979 1.00 53.55 O ATOM 193 CB THR A 15 -0.181 4.176 9.602 1.00 11.01 C ATOM 194 OG1 THR A 15 0.739 3.907 10.669 1.00 23.32 O ATOM 195 CG2 THR A 15 0.618 4.302 8.300 1.00 12.40 C ATOM 0 H THR A 15 -1.929 5.238 8.068 1.00 53.43 H new ATOM 0 HA THR A 15 -1.421 5.418 10.904 1.00 53.01 H new ATOM 0 HB THR A 15 -0.902 3.364 9.504 1.00 11.01 H new ATOM 0 HG1 THR A 15 1.237 3.087 10.472 1.00 23.32 H new ATOM 0 HG21 THR A 15 1.166 3.377 8.118 1.00 12.40 H new ATOM 0 HG22 THR A 15 -0.065 4.488 7.471 1.00 12.40 H new ATOM 0 HG23 THR A 15 1.322 5.130 8.384 1.00 12.40 H new ATOM 203 N THR A 16 0.873 6.720 10.813 1.00 10.44 N ATOM 204 CA THR A 16 1.928 7.698 10.880 1.00 60.11 C ATOM 205 C THR A 16 3.288 6.978 10.874 1.00 23.22 C ATOM 206 O THR A 16 4.357 7.601 10.988 1.00 21.03 O ATOM 207 CB THR A 16 1.780 8.591 12.136 1.00 51.01 C ATOM 208 OG1 THR A 16 1.566 7.772 13.308 1.00 5.43 O ATOM 209 CG2 THR A 16 0.628 9.559 11.979 1.00 41.34 C ATOM 0 H THR A 16 0.891 6.050 11.582 1.00 10.44 H new ATOM 0 HA THR A 16 1.864 8.351 10.009 1.00 60.11 H new ATOM 0 HB THR A 16 2.702 9.161 12.254 1.00 51.01 H new ATOM 0 HG1 THR A 16 1.475 8.347 14.097 1.00 5.43 H new ATOM 0 HG21 THR A 16 0.545 10.175 12.875 1.00 41.34 H new ATOM 0 HG22 THR A 16 0.805 10.198 11.114 1.00 41.34 H new ATOM 0 HG23 THR A 16 -0.298 9.002 11.835 1.00 41.34 H new ATOM 217 N GLN A 17 3.229 5.658 10.725 1.00 64.33 N ATOM 218 CA GLN A 17 4.413 4.833 10.686 1.00 22.53 C ATOM 219 C GLN A 17 4.891 4.768 9.265 1.00 1.14 C ATOM 220 O GLN A 17 4.100 4.523 8.367 1.00 35.24 O ATOM 221 CB GLN A 17 4.098 3.410 11.145 1.00 0.44 C ATOM 222 CG GLN A 17 3.472 3.296 12.520 1.00 11.31 C ATOM 223 CD GLN A 17 3.188 1.856 12.892 1.00 24.35 C ATOM 224 OE1 GLN A 17 2.111 1.323 12.611 1.00 22.24 O ATOM 225 NE2 GLN A 17 4.136 1.219 13.524 1.00 55.44 N ATOM 0 H GLN A 17 2.356 5.139 10.629 1.00 64.33 H new ATOM 0 HA GLN A 17 5.167 5.262 11.346 1.00 22.53 H new ATOM 0 HB2 GLN A 17 3.426 2.952 10.419 1.00 0.44 H new ATOM 0 HB3 GLN A 17 5.021 2.830 11.135 1.00 0.44 H new ATOM 0 HG2 GLN A 17 4.139 3.738 13.260 1.00 11.31 H new ATOM 0 HG3 GLN A 17 2.544 3.868 12.545 1.00 11.31 H new ATOM 0 HE21 GLN A 17 5.013 1.693 13.739 1.00 55.44 H new ATOM 0 HE22 GLN A 17 4.000 0.247 13.803 1.00 55.44 H new ATOM 234 N ARG A 18 6.152 4.982 9.046 1.00 23.25 N ATOM 235 CA ARG A 18 6.658 4.927 7.712 1.00 32.13 C ATOM 236 C ARG A 18 7.252 3.569 7.443 1.00 62.12 C ATOM 237 O ARG A 18 8.227 3.169 8.089 1.00 55.44 O ATOM 238 CB ARG A 18 7.710 5.972 7.465 1.00 3.52 C ATOM 239 CG ARG A 18 7.283 7.383 7.774 1.00 55.41 C ATOM 240 CD ARG A 18 8.260 8.352 7.170 1.00 63.43 C ATOM 241 NE ARG A 18 9.633 8.184 7.687 1.00 21.13 N ATOM 242 CZ ARG A 18 10.748 8.586 7.045 1.00 64.22 C ATOM 243 NH1 ARG A 18 10.656 9.211 5.873 1.00 3.34 N ATOM 244 NH2 ARG A 18 11.949 8.374 7.587 1.00 0.13 N ATOM 0 H ARG A 18 6.842 5.194 9.766 1.00 23.25 H new ATOM 0 HA ARG A 18 5.820 5.117 7.042 1.00 32.13 H new ATOM 0 HB2 ARG A 18 8.588 5.733 8.066 1.00 3.52 H new ATOM 0 HB3 ARG A 18 8.015 5.920 6.420 1.00 3.52 H new ATOM 0 HG2 ARG A 18 6.284 7.565 7.379 1.00 55.41 H new ATOM 0 HG3 ARG A 18 7.231 7.529 8.853 1.00 55.41 H new ATOM 0 HD2 ARG A 18 8.267 8.225 6.087 1.00 63.43 H new ATOM 0 HD3 ARG A 18 7.924 9.370 7.369 1.00 63.43 H new ATOM 0 HE ARG A 18 9.746 7.732 8.594 1.00 21.13 H new ATOM 0 HH11 ARG A 18 9.740 9.387 5.459 1.00 3.34 H new ATOM 0 HH12 ARG A 18 11.501 9.514 5.389 1.00 3.34 H new ATOM 0 HH21 ARG A 18 12.026 7.906 8.490 1.00 0.13 H new ATOM 0 HH22 ARG A 18 12.790 8.680 7.098 1.00 0.13 H new ATOM 258 N LEU A 19 6.685 2.862 6.515 1.00 24.20 N ATOM 259 CA LEU A 19 7.178 1.562 6.155 1.00 32.15 C ATOM 260 C LEU A 19 7.972 1.643 4.864 1.00 21.40 C ATOM 261 O LEU A 19 7.487 2.166 3.858 1.00 53.54 O ATOM 262 CB LEU A 19 6.047 0.513 6.004 1.00 43.43 C ATOM 263 CG LEU A 19 5.257 0.110 7.270 1.00 14.34 C ATOM 264 CD1 LEU A 19 4.414 1.248 7.820 1.00 52.25 C ATOM 265 CD2 LEU A 19 4.400 -1.101 6.988 1.00 20.23 C ATOM 0 H LEU A 19 5.869 3.166 5.985 1.00 24.20 H new ATOM 0 HA LEU A 19 7.821 1.232 6.971 1.00 32.15 H new ATOM 0 HB2 LEU A 19 5.334 0.894 5.273 1.00 43.43 H new ATOM 0 HB3 LEU A 19 6.485 -0.391 5.582 1.00 43.43 H new ATOM 0 HG LEU A 19 5.988 -0.138 8.040 1.00 14.34 H new ATOM 0 HD11 LEU A 19 3.881 0.909 8.708 1.00 52.25 H new ATOM 0 HD12 LEU A 19 5.060 2.086 8.082 1.00 52.25 H new ATOM 0 HD13 LEU A 19 3.695 1.566 7.065 1.00 52.25 H new ATOM 0 HD21 LEU A 19 3.849 -1.374 7.888 1.00 20.23 H new ATOM 0 HD22 LEU A 19 3.697 -0.871 6.188 1.00 20.23 H new ATOM 0 HD23 LEU A 19 5.035 -1.933 6.685 1.00 20.23 H new ATOM 277 N PRO A 20 9.216 1.173 4.887 1.00 33.23 N ATOM 278 CA PRO A 20 10.063 1.133 3.698 1.00 20.50 C ATOM 279 C PRO A 20 9.586 0.081 2.722 1.00 31.42 C ATOM 280 O PRO A 20 8.853 -0.854 3.098 1.00 64.43 O ATOM 281 CB PRO A 20 11.443 0.782 4.249 1.00 51.21 C ATOM 282 CG PRO A 20 11.178 0.077 5.535 1.00 62.54 C ATOM 283 CD PRO A 20 9.908 0.657 6.081 1.00 70.41 C ATOM 0 HA PRO A 20 10.054 2.072 3.144 1.00 20.50 H new ATOM 0 HB2 PRO A 20 11.994 0.146 3.557 1.00 51.21 H new ATOM 0 HB3 PRO A 20 12.044 1.677 4.407 1.00 51.21 H new ATOM 0 HG2 PRO A 20 11.078 -0.997 5.376 1.00 62.54 H new ATOM 0 HG3 PRO A 20 12.002 0.220 6.234 1.00 62.54 H new ATOM 0 HD2 PRO A 20 9.312 -0.097 6.594 1.00 70.41 H new ATOM 0 HD3 PRO A 20 10.108 1.450 6.802 1.00 70.41 H new ATOM 291 N CYS A 21 10.016 0.210 1.489 1.00 74.15 N ATOM 292 CA CYS A 21 9.587 -0.670 0.416 1.00 71.01 C ATOM 293 C CYS A 21 10.001 -2.117 0.625 1.00 13.22 C ATOM 294 O CYS A 21 9.490 -3.012 -0.037 1.00 3.34 O ATOM 295 CB CYS A 21 10.069 -0.162 -0.915 1.00 44.33 C ATOM 296 SG CYS A 21 9.439 1.485 -1.353 1.00 61.24 S ATOM 0 H CYS A 21 10.676 0.930 1.196 1.00 74.15 H new ATOM 0 HA CYS A 21 8.497 -0.659 0.427 1.00 71.01 H new ATOM 0 HB2 CYS A 21 11.159 -0.132 -0.907 1.00 44.33 H new ATOM 0 HB3 CYS A 21 9.775 -0.870 -1.690 1.00 44.33 H new ATOM 301 N SER A 22 10.911 -2.344 1.539 1.00 1.42 N ATOM 302 CA SER A 22 11.316 -3.668 1.902 1.00 70.25 C ATOM 303 C SER A 22 10.157 -4.404 2.581 1.00 12.01 C ATOM 304 O SER A 22 9.998 -5.604 2.437 1.00 42.22 O ATOM 305 CB SER A 22 12.506 -3.565 2.838 1.00 1.02 C ATOM 306 OG SER A 22 12.207 -2.669 3.899 1.00 2.31 O ATOM 0 H SER A 22 11.392 -1.606 2.053 1.00 1.42 H new ATOM 0 HA SER A 22 11.598 -4.233 1.013 1.00 70.25 H new ATOM 0 HB2 SER A 22 12.752 -4.549 3.239 1.00 1.02 H new ATOM 0 HB3 SER A 22 13.382 -3.216 2.291 1.00 1.02 H new ATOM 0 HG SER A 22 12.977 -2.607 4.502 1.00 2.31 H new ATOM 312 N ARG A 23 9.327 -3.656 3.291 1.00 13.14 N ATOM 313 CA ARG A 23 8.209 -4.226 4.016 1.00 72.22 C ATOM 314 C ARG A 23 6.931 -4.090 3.205 1.00 34.44 C ATOM 315 O ARG A 23 5.922 -4.732 3.506 1.00 21.21 O ATOM 316 CB ARG A 23 8.059 -3.548 5.373 1.00 72.32 C ATOM 317 CG ARG A 23 9.310 -3.637 6.225 1.00 72.35 C ATOM 318 CD ARG A 23 9.141 -2.930 7.551 1.00 5.25 C ATOM 319 NE ARG A 23 10.394 -2.901 8.313 1.00 30.41 N ATOM 320 CZ ARG A 23 10.716 -1.965 9.217 1.00 24.42 C ATOM 321 NH1 ARG A 23 9.830 -1.023 9.557 1.00 3.21 N ATOM 322 NH2 ARG A 23 11.901 -1.988 9.804 1.00 32.15 N ATOM 0 H ARG A 23 9.411 -2.643 3.379 1.00 13.14 H new ATOM 0 HA ARG A 23 8.401 -5.286 4.180 1.00 72.22 H new ATOM 0 HB2 ARG A 23 7.804 -2.499 5.222 1.00 72.32 H new ATOM 0 HB3 ARG A 23 7.228 -4.004 5.910 1.00 72.32 H new ATOM 0 HG2 ARG A 23 9.556 -4.684 6.401 1.00 72.35 H new ATOM 0 HG3 ARG A 23 10.149 -3.199 5.685 1.00 72.35 H new ATOM 0 HD2 ARG A 23 8.796 -1.910 7.379 1.00 5.25 H new ATOM 0 HD3 ARG A 23 8.371 -3.433 8.136 1.00 5.25 H new ATOM 0 HE ARG A 23 11.069 -3.647 8.143 1.00 30.41 H new ATOM 0 HH11 ARG A 23 8.905 -1.015 9.128 1.00 3.21 H new ATOM 0 HH12 ARG A 23 10.080 -0.313 10.245 1.00 3.21 H new ATOM 0 HH21 ARG A 23 12.572 -2.719 9.569 1.00 32.15 H new ATOM 0 HH22 ARG A 23 12.144 -1.275 10.491 1.00 32.15 H new ATOM 336 N ILE A 24 6.984 -3.249 2.184 1.00 53.42 N ATOM 337 CA ILE A 24 5.857 -3.041 1.300 1.00 3.20 C ATOM 338 C ILE A 24 5.768 -4.209 0.320 1.00 24.32 C ATOM 339 O ILE A 24 6.747 -4.556 -0.338 1.00 33.24 O ATOM 340 CB ILE A 24 5.975 -1.708 0.496 1.00 51.43 C ATOM 341 CG1 ILE A 24 6.028 -0.486 1.443 1.00 12.21 C ATOM 342 CG2 ILE A 24 4.798 -1.595 -0.468 1.00 2.33 C ATOM 343 CD1 ILE A 24 4.732 -0.120 2.102 1.00 40.04 C ATOM 0 H ILE A 24 7.808 -2.695 1.949 1.00 53.42 H new ATOM 0 HA ILE A 24 4.960 -2.979 1.916 1.00 3.20 H new ATOM 0 HB ILE A 24 6.906 -1.720 -0.071 1.00 51.43 H new ATOM 0 HG12 ILE A 24 6.767 -0.683 2.220 1.00 12.21 H new ATOM 0 HG13 ILE A 24 6.383 0.375 0.876 1.00 12.21 H new ATOM 0 HG21 ILE A 24 4.877 -0.665 -1.031 1.00 2.33 H new ATOM 0 HG22 ILE A 24 4.810 -2.439 -1.158 1.00 2.33 H new ATOM 0 HG23 ILE A 24 3.865 -1.600 0.095 1.00 2.33 H new ATOM 0 HD11 ILE A 24 4.882 0.749 2.743 1.00 40.04 H new ATOM 0 HD12 ILE A 24 3.990 0.116 1.339 1.00 40.04 H new ATOM 0 HD13 ILE A 24 4.380 -0.958 2.704 1.00 40.04 H new ATOM 355 N LYS A 25 4.626 -4.819 0.250 1.00 3.33 N ATOM 356 CA LYS A 25 4.419 -5.921 -0.649 1.00 32.51 C ATOM 357 C LYS A 25 3.673 -5.399 -1.877 1.00 32.14 C ATOM 358 O LYS A 25 4.050 -5.668 -3.016 1.00 11.34 O ATOM 359 CB LYS A 25 3.603 -6.992 0.090 1.00 11.02 C ATOM 360 CG LYS A 25 3.536 -8.403 -0.539 1.00 52.24 C ATOM 361 CD LYS A 25 2.777 -8.464 -1.857 1.00 51.41 C ATOM 362 CE LYS A 25 2.759 -9.883 -2.401 1.00 54.25 C ATOM 363 NZ LYS A 25 2.035 -9.988 -3.685 1.00 21.13 N ATOM 0 H LYS A 25 3.811 -4.571 0.811 1.00 3.33 H new ATOM 0 HA LYS A 25 5.360 -6.363 -0.975 1.00 32.51 H new ATOM 0 HB2 LYS A 25 4.012 -7.092 1.095 1.00 11.02 H new ATOM 0 HB3 LYS A 25 2.583 -6.623 0.196 1.00 11.02 H new ATOM 0 HG2 LYS A 25 4.551 -8.765 -0.700 1.00 52.24 H new ATOM 0 HG3 LYS A 25 3.064 -9.083 0.171 1.00 52.24 H new ATOM 0 HD2 LYS A 25 1.756 -8.112 -1.711 1.00 51.41 H new ATOM 0 HD3 LYS A 25 3.243 -7.797 -2.582 1.00 51.41 H new ATOM 0 HE2 LYS A 25 3.783 -10.230 -2.536 1.00 54.25 H new ATOM 0 HE3 LYS A 25 2.293 -10.543 -1.670 1.00 54.25 H new ATOM 0 HZ1 LYS A 25 2.052 -10.975 -4.013 1.00 21.13 H new ATOM 0 HZ2 LYS A 25 1.049 -9.683 -3.554 1.00 21.13 H new ATOM 0 HZ3 LYS A 25 2.494 -9.380 -4.393 1.00 21.13 H new ATOM 377 N THR A 26 2.631 -4.637 -1.627 1.00 70.42 N ATOM 378 CA THR A 26 1.814 -4.084 -2.671 1.00 42.00 C ATOM 379 C THR A 26 0.980 -2.961 -2.065 1.00 24.11 C ATOM 380 O THR A 26 0.902 -2.847 -0.831 1.00 54.31 O ATOM 381 CB THR A 26 0.884 -5.178 -3.298 1.00 51.22 C ATOM 382 OG1 THR A 26 0.183 -4.663 -4.424 1.00 75.50 O ATOM 383 CG2 THR A 26 -0.124 -5.709 -2.286 1.00 3.23 C ATOM 0 H THR A 26 2.329 -4.385 -0.686 1.00 70.42 H new ATOM 0 HA THR A 26 2.446 -3.701 -3.472 1.00 42.00 H new ATOM 0 HB THR A 26 1.530 -5.998 -3.612 1.00 51.22 H new ATOM 0 HG1 THR A 26 -0.390 -5.363 -4.801 1.00 75.50 H new ATOM 0 HG21 THR A 26 -0.750 -6.465 -2.759 1.00 3.23 H new ATOM 0 HG22 THR A 26 0.406 -6.152 -1.443 1.00 3.23 H new ATOM 0 HG23 THR A 26 -0.750 -4.890 -1.931 1.00 3.23 H new ATOM 391 N TYR A 27 0.386 -2.138 -2.890 1.00 72.22 N ATOM 392 CA TYR A 27 -0.449 -1.070 -2.392 1.00 64.24 C ATOM 393 C TYR A 27 -1.783 -1.070 -3.125 1.00 51.44 C ATOM 394 O TYR A 27 -1.926 -1.669 -4.191 1.00 24.13 O ATOM 395 CB TYR A 27 0.228 0.314 -2.534 1.00 43.21 C ATOM 396 CG TYR A 27 0.413 0.779 -3.950 1.00 70.05 C ATOM 397 CD1 TYR A 27 -0.636 1.373 -4.625 1.00 24.21 C ATOM 398 CD2 TYR A 27 1.617 0.636 -4.604 1.00 70.51 C ATOM 399 CE1 TYR A 27 -0.505 1.807 -5.902 1.00 0.31 C ATOM 400 CE2 TYR A 27 1.763 1.079 -5.902 1.00 64.21 C ATOM 401 CZ TYR A 27 0.698 1.663 -6.551 1.00 3.11 C ATOM 402 OH TYR A 27 0.840 2.092 -7.855 1.00 52.41 O ATOM 0 H TYR A 27 0.463 -2.184 -3.906 1.00 72.22 H new ATOM 0 HA TYR A 27 -0.610 -1.249 -1.329 1.00 64.24 H new ATOM 0 HB2 TYR A 27 -0.369 1.052 -1.998 1.00 43.21 H new ATOM 0 HB3 TYR A 27 1.203 0.278 -2.047 1.00 43.21 H new ATOM 0 HD1 TYR A 27 -1.584 1.494 -4.122 1.00 24.21 H new ATOM 0 HD2 TYR A 27 2.452 0.174 -4.097 1.00 70.51 H new ATOM 0 HE1 TYR A 27 -1.343 2.264 -6.408 1.00 0.31 H new ATOM 0 HE2 TYR A 27 2.711 0.968 -6.408 1.00 64.21 H new ATOM 0 HH TYR A 27 1.754 1.915 -8.160 1.00 52.41 H new ATOM 412 N THR A 28 -2.744 -0.417 -2.550 1.00 63.30 N ATOM 413 CA THR A 28 -4.045 -0.264 -3.136 1.00 2.15 C ATOM 414 C THR A 28 -4.505 1.156 -2.858 1.00 0.11 C ATOM 415 O THR A 28 -4.643 1.529 -1.703 1.00 33.01 O ATOM 416 CB THR A 28 -5.043 -1.222 -2.477 1.00 53.54 C ATOM 417 OG1 THR A 28 -4.468 -2.535 -2.404 1.00 64.01 O ATOM 418 CG2 THR A 28 -6.330 -1.290 -3.290 1.00 14.30 C ATOM 0 H THR A 28 -2.647 0.035 -1.641 1.00 63.30 H new ATOM 0 HA THR A 28 -3.995 -0.477 -4.204 1.00 2.15 H new ATOM 0 HB THR A 28 -5.270 -0.855 -1.476 1.00 53.54 H new ATOM 0 HG1 THR A 28 -5.105 -3.148 -1.981 1.00 64.01 H new ATOM 0 HG21 THR A 28 -7.029 -1.975 -2.809 1.00 14.30 H new ATOM 0 HG22 THR A 28 -6.777 -0.297 -3.348 1.00 14.30 H new ATOM 0 HG23 THR A 28 -6.107 -1.647 -4.295 1.00 14.30 H new ATOM 426 N ILE A 29 -4.718 1.938 -3.862 1.00 62.23 N ATOM 427 CA ILE A 29 -5.184 3.288 -3.642 1.00 22.34 C ATOM 428 C ILE A 29 -6.695 3.317 -3.791 1.00 1.43 C ATOM 429 O ILE A 29 -7.242 2.773 -4.762 1.00 14.43 O ATOM 430 CB ILE A 29 -4.525 4.315 -4.616 1.00 22.43 C ATOM 431 CG1 ILE A 29 -2.988 4.304 -4.459 1.00 31.14 C ATOM 432 CG2 ILE A 29 -5.076 5.726 -4.370 1.00 1.31 C ATOM 433 CD1 ILE A 29 -2.272 5.264 -5.378 1.00 12.02 C ATOM 0 H ILE A 29 -4.582 1.680 -4.839 1.00 62.23 H new ATOM 0 HA ILE A 29 -4.895 3.585 -2.634 1.00 22.34 H new ATOM 0 HB ILE A 29 -4.771 4.022 -5.637 1.00 22.43 H new ATOM 0 HG12 ILE A 29 -2.736 4.548 -3.427 1.00 31.14 H new ATOM 0 HG13 ILE A 29 -2.621 3.295 -4.646 1.00 31.14 H new ATOM 0 HG21 ILE A 29 -4.604 6.426 -5.059 1.00 1.31 H new ATOM 0 HG22 ILE A 29 -6.154 5.729 -4.532 1.00 1.31 H new ATOM 0 HG23 ILE A 29 -4.862 6.026 -3.344 1.00 1.31 H new ATOM 0 HD11 ILE A 29 -1.197 5.198 -5.208 1.00 12.02 H new ATOM 0 HD12 ILE A 29 -2.492 5.008 -6.414 1.00 12.02 H new ATOM 0 HD13 ILE A 29 -2.609 6.281 -5.176 1.00 12.02 H new ATOM 445 N THR A 30 -7.364 3.909 -2.847 1.00 63.31 N ATOM 446 CA THR A 30 -8.784 4.008 -2.895 1.00 2.23 C ATOM 447 C THR A 30 -9.188 5.395 -3.336 1.00 54.12 C ATOM 448 O THR A 30 -8.489 6.376 -3.052 1.00 42.12 O ATOM 449 CB THR A 30 -9.422 3.677 -1.524 1.00 32.23 C ATOM 450 OG1 THR A 30 -8.874 4.528 -0.512 1.00 44.31 O ATOM 451 CG2 THR A 30 -9.183 2.221 -1.148 1.00 44.43 C ATOM 0 H THR A 30 -6.937 4.335 -2.024 1.00 63.31 H new ATOM 0 HA THR A 30 -9.149 3.277 -3.617 1.00 2.23 H new ATOM 0 HB THR A 30 -10.496 3.844 -1.601 1.00 32.23 H new ATOM 0 HG1 THR A 30 -9.283 4.314 0.352 1.00 44.31 H new ATOM 0 HG21 THR A 30 -9.641 2.015 -0.181 1.00 44.43 H new ATOM 0 HG22 THR A 30 -9.625 1.573 -1.905 1.00 44.43 H new ATOM 0 HG23 THR A 30 -8.111 2.032 -1.089 1.00 44.43 H new ATOM 511 N ARG A 35 -9.558 8.868 -0.103 1.00 14.52 N ATOM 512 CA ARG A 35 -8.347 8.489 -0.800 1.00 24.43 C ATOM 513 C ARG A 35 -7.317 8.016 0.190 1.00 13.20 C ATOM 514 O ARG A 35 -6.786 8.802 0.970 1.00 63.13 O ATOM 515 CB ARG A 35 -7.759 9.636 -1.628 1.00 52.22 C ATOM 516 CG ARG A 35 -8.536 10.029 -2.867 1.00 24.12 C ATOM 517 CD ARG A 35 -7.834 11.177 -3.569 1.00 11.15 C ATOM 518 NE ARG A 35 -8.475 11.575 -4.827 1.00 65.13 N ATOM 519 CZ ARG A 35 -8.134 12.672 -5.524 1.00 61.20 C ATOM 520 NH1 ARG A 35 -7.262 13.543 -5.020 1.00 3.21 N ATOM 521 NH2 ARG A 35 -8.676 12.905 -6.708 1.00 32.35 N ATOM 0 HA ARG A 35 -8.614 7.688 -1.489 1.00 24.43 H new ATOM 0 HB2 ARG A 35 -7.671 10.512 -0.986 1.00 52.22 H new ATOM 0 HB3 ARG A 35 -6.749 9.359 -1.930 1.00 52.22 H new ATOM 0 HG2 ARG A 35 -8.621 9.176 -3.540 1.00 24.12 H new ATOM 0 HG3 ARG A 35 -9.550 10.322 -2.594 1.00 24.12 H new ATOM 0 HD2 ARG A 35 -7.802 12.036 -2.899 1.00 11.15 H new ATOM 0 HD3 ARG A 35 -6.802 10.892 -3.771 1.00 11.15 H new ATOM 0 HE ARG A 35 -9.222 10.985 -5.194 1.00 65.13 H new ATOM 0 HH11 ARG A 35 -6.850 13.379 -4.101 1.00 3.21 H new ATOM 0 HH12 ARG A 35 -7.006 14.374 -5.553 1.00 3.21 H new ATOM 0 HH21 ARG A 35 -9.356 12.251 -7.095 1.00 32.35 H new ATOM 0 HH22 ARG A 35 -8.414 13.739 -7.234 1.00 32.35 H new ATOM 535 N ALA A 36 -7.056 6.751 0.173 1.00 12.31 N ATOM 536 CA ALA A 36 -6.093 6.164 1.044 1.00 2.13 C ATOM 537 C ALA A 36 -5.322 5.133 0.280 1.00 63.31 C ATOM 538 O ALA A 36 -5.870 4.480 -0.603 1.00 40.22 O ATOM 539 CB ALA A 36 -6.796 5.511 2.224 1.00 50.22 C ATOM 0 H ALA A 36 -7.511 6.088 -0.454 1.00 12.31 H new ATOM 0 HA ALA A 36 -5.416 6.931 1.420 1.00 2.13 H new ATOM 0 HB1 ALA A 36 -6.055 5.064 2.887 1.00 50.22 H new ATOM 0 HB2 ALA A 36 -7.365 6.263 2.771 1.00 50.22 H new ATOM 0 HB3 ALA A 36 -7.473 4.737 1.862 1.00 50.22 H new ATOM 545 N VAL A 37 -4.067 5.013 0.555 1.00 61.13 N ATOM 546 CA VAL A 37 -3.315 3.983 -0.045 1.00 53.22 C ATOM 547 C VAL A 37 -3.032 2.912 0.985 1.00 73.04 C ATOM 548 O VAL A 37 -2.370 3.143 2.007 1.00 75.32 O ATOM 549 CB VAL A 37 -2.027 4.490 -0.748 1.00 62.12 C ATOM 550 CG1 VAL A 37 -1.130 5.240 0.192 1.00 24.12 C ATOM 551 CG2 VAL A 37 -1.282 3.344 -1.397 1.00 51.43 C ATOM 0 H VAL A 37 -3.548 5.618 1.191 1.00 61.13 H new ATOM 0 HA VAL A 37 -3.910 3.553 -0.850 1.00 53.22 H new ATOM 0 HB VAL A 37 -2.338 5.188 -1.525 1.00 62.12 H new ATOM 0 HG11 VAL A 37 -0.242 5.576 -0.343 1.00 24.12 H new ATOM 0 HG12 VAL A 37 -1.662 6.104 0.591 1.00 24.12 H new ATOM 0 HG13 VAL A 37 -0.834 4.586 1.012 1.00 24.12 H new ATOM 0 HG21 VAL A 37 -0.383 3.723 -1.883 1.00 51.43 H new ATOM 0 HG22 VAL A 37 -1.003 2.614 -0.637 1.00 51.43 H new ATOM 0 HG23 VAL A 37 -1.922 2.868 -2.139 1.00 51.43 H new ATOM 561 N ILE A 38 -3.581 1.773 0.750 1.00 35.42 N ATOM 562 CA ILE A 38 -3.433 0.676 1.642 1.00 74.35 C ATOM 563 C ILE A 38 -2.262 -0.164 1.207 1.00 14.25 C ATOM 564 O ILE A 38 -2.275 -0.766 0.135 1.00 60.34 O ATOM 565 CB ILE A 38 -4.726 -0.189 1.736 1.00 72.40 C ATOM 566 CG1 ILE A 38 -5.897 0.668 2.244 1.00 4.10 C ATOM 567 CG2 ILE A 38 -4.512 -1.395 2.652 1.00 24.23 C ATOM 568 CD1 ILE A 38 -7.199 -0.092 2.409 1.00 10.02 C ATOM 0 H ILE A 38 -4.150 1.574 -0.073 1.00 35.42 H new ATOM 0 HA ILE A 38 -3.251 1.074 2.640 1.00 74.35 H new ATOM 0 HB ILE A 38 -4.964 -0.560 0.739 1.00 72.40 H new ATOM 0 HG12 ILE A 38 -5.622 1.107 3.203 1.00 4.10 H new ATOM 0 HG13 ILE A 38 -6.057 1.493 1.550 1.00 4.10 H new ATOM 0 HG21 ILE A 38 -5.429 -1.982 2.701 1.00 24.23 H new ATOM 0 HG22 ILE A 38 -3.706 -2.013 2.257 1.00 24.23 H new ATOM 0 HG23 ILE A 38 -4.249 -1.050 3.652 1.00 24.23 H new ATOM 0 HD11 ILE A 38 -7.972 0.586 2.771 1.00 10.02 H new ATOM 0 HD12 ILE A 38 -7.502 -0.508 1.448 1.00 10.02 H new ATOM 0 HD13 ILE A 38 -7.060 -0.900 3.127 1.00 10.02 H new ATOM 580 N PHE A 39 -1.257 -0.160 2.008 1.00 44.14 N ATOM 581 CA PHE A 39 -0.085 -0.921 1.770 1.00 32.03 C ATOM 582 C PHE A 39 -0.178 -2.220 2.457 1.00 23.35 C ATOM 583 O PHE A 39 -0.442 -2.286 3.653 1.00 64.33 O ATOM 584 CB PHE A 39 1.157 -0.204 2.234 1.00 73.14 C ATOM 585 CG PHE A 39 1.567 0.918 1.364 1.00 43.31 C ATOM 586 CD1 PHE A 39 2.178 0.651 0.165 1.00 74.50 C ATOM 587 CD2 PHE A 39 1.363 2.224 1.732 1.00 42.21 C ATOM 588 CE1 PHE A 39 2.587 1.652 -0.658 1.00 14.20 C ATOM 589 CE2 PHE A 39 1.774 3.240 0.906 1.00 60.31 C ATOM 590 CZ PHE A 39 2.390 2.942 -0.295 1.00 73.25 C ATOM 0 H PHE A 39 -1.227 0.387 2.869 1.00 44.14 H new ATOM 0 HA PHE A 39 -0.010 -1.070 0.693 1.00 32.03 H new ATOM 0 HB2 PHE A 39 0.990 0.175 3.242 1.00 73.14 H new ATOM 0 HB3 PHE A 39 1.976 -0.921 2.295 1.00 73.14 H new ATOM 0 HD1 PHE A 39 2.337 -0.375 -0.131 1.00 74.50 H new ATOM 0 HD2 PHE A 39 0.880 2.452 2.670 1.00 42.21 H new ATOM 0 HE1 PHE A 39 3.067 1.420 -1.597 1.00 14.20 H new ATOM 0 HE2 PHE A 39 1.617 4.269 1.193 1.00 60.31 H new ATOM 0 HZ PHE A 39 2.715 3.740 -0.946 1.00 73.25 H new ATOM 600 N ILE A 40 0.021 -3.242 1.737 1.00 63.51 N ATOM 601 CA ILE A 40 -0.026 -4.516 2.313 1.00 32.33 C ATOM 602 C ILE A 40 1.387 -4.914 2.607 1.00 11.05 C ATOM 603 O ILE A 40 2.284 -4.704 1.778 1.00 73.34 O ATOM 604 CB ILE A 40 -0.673 -5.562 1.383 1.00 0.40 C ATOM 605 CG1 ILE A 40 -1.975 -5.015 0.770 1.00 71.20 C ATOM 606 CG2 ILE A 40 -0.977 -6.816 2.190 1.00 60.40 C ATOM 607 CD1 ILE A 40 -3.032 -4.620 1.789 1.00 64.24 C ATOM 0 H ILE A 40 0.220 -3.222 0.737 1.00 63.51 H new ATOM 0 HA ILE A 40 -0.639 -4.479 3.213 1.00 32.33 H new ATOM 0 HB ILE A 40 0.017 -5.793 0.572 1.00 0.40 H new ATOM 0 HG12 ILE A 40 -1.736 -4.146 0.157 1.00 71.20 H new ATOM 0 HG13 ILE A 40 -2.394 -5.770 0.104 1.00 71.20 H new ATOM 0 HG21 ILE A 40 -1.435 -7.563 1.542 1.00 60.40 H new ATOM 0 HG22 ILE A 40 -0.051 -7.214 2.606 1.00 60.40 H new ATOM 0 HG23 ILE A 40 -1.662 -6.570 3.001 1.00 60.40 H new ATOM 0 HD11 ILE A 40 -3.915 -4.246 1.271 1.00 64.24 H new ATOM 0 HD12 ILE A 40 -3.304 -5.490 2.387 1.00 64.24 H new ATOM 0 HD13 ILE A 40 -2.636 -3.841 2.440 1.00 64.24 H new ATOM 619 N THR A 41 1.602 -5.427 3.766 1.00 71.30 N ATOM 620 CA THR A 41 2.897 -5.876 4.167 1.00 13.20 C ATOM 621 C THR A 41 3.126 -7.286 3.652 1.00 51.14 C ATOM 622 O THR A 41 2.194 -7.932 3.153 1.00 52.32 O ATOM 623 CB THR A 41 3.007 -5.859 5.699 1.00 34.12 C ATOM 624 OG1 THR A 41 1.888 -6.566 6.272 1.00 4.34 O ATOM 625 CG2 THR A 41 3.039 -4.438 6.224 1.00 1.05 C ATOM 0 H THR A 41 0.878 -5.550 4.474 1.00 71.30 H new ATOM 0 HA THR A 41 3.653 -5.210 3.750 1.00 13.20 H new ATOM 0 HB THR A 41 3.937 -6.350 5.984 1.00 34.12 H new ATOM 0 HG1 THR A 41 2.134 -6.904 7.158 1.00 4.34 H new ATOM 0 HG21 THR A 41 3.117 -4.453 7.311 1.00 1.05 H new ATOM 0 HG22 THR A 41 3.899 -3.915 5.806 1.00 1.05 H new ATOM 0 HG23 THR A 41 2.124 -3.922 5.933 1.00 1.05 H new ATOM 633 N LYS A 42 4.338 -7.779 3.793 1.00 14.24 N ATOM 634 CA LYS A 42 4.660 -9.132 3.350 1.00 30.42 C ATOM 635 C LYS A 42 4.072 -10.152 4.312 1.00 1.11 C ATOM 636 O LYS A 42 4.060 -11.348 4.046 1.00 1.54 O ATOM 637 CB LYS A 42 6.162 -9.306 3.202 1.00 62.42 C ATOM 638 CG LYS A 42 6.759 -8.328 2.202 1.00 33.11 C ATOM 639 CD LYS A 42 8.253 -8.504 2.043 1.00 13.52 C ATOM 640 CE LYS A 42 8.994 -8.314 3.356 1.00 41.42 C ATOM 641 NZ LYS A 42 10.452 -8.326 3.158 1.00 23.45 N ATOM 0 H LYS A 42 5.119 -7.271 4.209 1.00 14.24 H new ATOM 0 HA LYS A 42 4.214 -9.297 2.369 1.00 30.42 H new ATOM 0 HB2 LYS A 42 6.639 -9.167 4.172 1.00 62.42 H new ATOM 0 HB3 LYS A 42 6.378 -10.326 2.883 1.00 62.42 H new ATOM 0 HG2 LYS A 42 6.275 -8.462 1.234 1.00 33.11 H new ATOM 0 HG3 LYS A 42 6.549 -7.309 2.525 1.00 33.11 H new ATOM 0 HD2 LYS A 42 8.461 -9.500 1.651 1.00 13.52 H new ATOM 0 HD3 LYS A 42 8.626 -7.789 1.310 1.00 13.52 H new ATOM 0 HE2 LYS A 42 8.695 -7.369 3.810 1.00 41.42 H new ATOM 0 HE3 LYS A 42 8.713 -9.105 4.051 1.00 41.42 H new ATOM 0 HZ1 LYS A 42 10.922 -8.568 4.054 1.00 23.45 H new ATOM 0 HZ2 LYS A 42 10.698 -9.033 2.436 1.00 23.45 H new ATOM 0 HZ3 LYS A 42 10.767 -7.386 2.844 1.00 23.45 H new ATOM 655 N ARG A 43 3.571 -9.653 5.429 1.00 32.52 N ATOM 656 CA ARG A 43 2.904 -10.482 6.406 1.00 54.11 C ATOM 657 C ARG A 43 1.429 -10.631 6.011 1.00 35.12 C ATOM 658 O ARG A 43 0.668 -11.363 6.652 1.00 13.03 O ATOM 659 CB ARG A 43 2.987 -9.849 7.797 1.00 35.12 C ATOM 660 CG ARG A 43 4.397 -9.521 8.266 1.00 15.15 C ATOM 661 CD ARG A 43 4.383 -9.038 9.704 1.00 33.04 C ATOM 662 NE ARG A 43 3.907 -10.094 10.593 1.00 44.03 N ATOM 663 CZ ARG A 43 3.285 -9.930 11.758 1.00 1.12 C ATOM 664 NH1 ARG A 43 3.031 -8.712 12.235 1.00 22.30 N ATOM 665 NH2 ARG A 43 2.910 -11.001 12.446 1.00 52.12 N ATOM 0 H ARG A 43 3.617 -8.665 5.679 1.00 32.52 H new ATOM 0 HA ARG A 43 3.392 -11.457 6.433 1.00 54.11 H new ATOM 0 HB2 ARG A 43 2.396 -8.933 7.800 1.00 35.12 H new ATOM 0 HB3 ARG A 43 2.528 -10.527 8.517 1.00 35.12 H new ATOM 0 HG2 ARG A 43 5.029 -10.405 8.180 1.00 15.15 H new ATOM 0 HG3 ARG A 43 4.831 -8.755 7.624 1.00 15.15 H new ATOM 0 HD2 ARG A 43 5.386 -8.730 10.000 1.00 33.04 H new ATOM 0 HD3 ARG A 43 3.741 -8.162 9.793 1.00 33.04 H new ATOM 0 HE ARG A 43 4.067 -11.055 10.290 1.00 44.03 H new ATOM 0 HH11 ARG A 43 3.314 -7.888 11.705 1.00 22.30 H new ATOM 0 HH12 ARG A 43 2.553 -8.604 13.130 1.00 22.30 H new ATOM 0 HH21 ARG A 43 3.099 -11.934 12.080 1.00 52.12 H new ATOM 0 HH22 ARG A 43 2.432 -10.891 13.341 1.00 52.12 H new ATOM 679 N GLY A 44 1.031 -9.904 4.971 1.00 54.00 N ATOM 680 CA GLY A 44 -0.332 -9.949 4.487 1.00 40.03 C ATOM 681 C GLY A 44 -1.245 -9.002 5.235 1.00 11.40 C ATOM 682 O GLY A 44 -2.459 -9.010 5.034 1.00 20.03 O ATOM 0 H GLY A 44 1.642 -9.276 4.449 1.00 54.00 H new ATOM 0 HA2 GLY A 44 -0.346 -9.699 3.426 1.00 40.03 H new ATOM 0 HA3 GLY A 44 -0.714 -10.966 4.580 1.00 40.03 H new ATOM 686 N LEU A 45 -0.665 -8.184 6.086 1.00 32.11 N ATOM 687 CA LEU A 45 -1.431 -7.240 6.875 1.00 34.55 C ATOM 688 C LEU A 45 -1.603 -5.970 6.141 1.00 1.54 C ATOM 689 O LEU A 45 -0.704 -5.520 5.409 1.00 61.33 O ATOM 690 CB LEU A 45 -0.771 -6.969 8.207 1.00 42.02 C ATOM 691 CG LEU A 45 -0.617 -8.161 9.119 1.00 34.41 C ATOM 692 CD1 LEU A 45 0.070 -7.743 10.385 1.00 72.32 C ATOM 693 CD2 LEU A 45 -1.969 -8.773 9.425 1.00 64.24 C ATOM 0 H LEU A 45 0.341 -8.153 6.251 1.00 32.11 H new ATOM 0 HA LEU A 45 -2.408 -7.687 7.059 1.00 34.55 H new ATOM 0 HB2 LEU A 45 0.217 -6.547 8.022 1.00 42.02 H new ATOM 0 HB3 LEU A 45 -1.350 -6.208 8.730 1.00 42.02 H new ATOM 0 HG LEU A 45 -0.009 -8.915 8.618 1.00 34.41 H new ATOM 0 HD11 LEU A 45 0.180 -8.606 11.042 1.00 72.32 H new ATOM 0 HD12 LEU A 45 1.055 -7.340 10.149 1.00 72.32 H new ATOM 0 HD13 LEU A 45 -0.524 -6.979 10.886 1.00 72.32 H new ATOM 0 HD21 LEU A 45 -1.839 -9.631 10.084 1.00 64.24 H new ATOM 0 HD22 LEU A 45 -2.601 -8.032 9.914 1.00 64.24 H new ATOM 0 HD23 LEU A 45 -2.441 -9.096 8.497 1.00 64.24 H new ATOM 705 N LYS A 46 -2.716 -5.390 6.363 1.00 31.12 N ATOM 706 CA LYS A 46 -3.132 -4.198 5.700 1.00 33.12 C ATOM 707 C LYS A 46 -2.764 -2.984 6.495 1.00 72.43 C ATOM 708 O LYS A 46 -3.211 -2.805 7.632 1.00 65.42 O ATOM 709 CB LYS A 46 -4.622 -4.259 5.527 1.00 51.24 C ATOM 710 CG LYS A 46 -5.075 -5.346 4.604 1.00 60.51 C ATOM 711 CD LYS A 46 -6.539 -5.573 4.766 1.00 33.12 C ATOM 712 CE LYS A 46 -7.081 -6.486 3.699 1.00 72.52 C ATOM 713 NZ LYS A 46 -8.543 -6.656 3.819 1.00 51.25 N ATOM 0 H LYS A 46 -3.398 -5.738 7.037 1.00 31.12 H new ATOM 0 HA LYS A 46 -2.633 -4.126 4.734 1.00 33.12 H new ATOM 0 HB2 LYS A 46 -5.087 -4.405 6.502 1.00 51.24 H new ATOM 0 HB3 LYS A 46 -4.975 -3.300 5.146 1.00 51.24 H new ATOM 0 HG2 LYS A 46 -4.852 -5.075 3.572 1.00 60.51 H new ATOM 0 HG3 LYS A 46 -4.530 -6.266 4.816 1.00 60.51 H new ATOM 0 HD2 LYS A 46 -6.734 -6.004 5.748 1.00 33.12 H new ATOM 0 HD3 LYS A 46 -7.062 -4.617 4.728 1.00 33.12 H new ATOM 0 HE2 LYS A 46 -6.841 -6.080 2.716 1.00 72.52 H new ATOM 0 HE3 LYS A 46 -6.594 -7.459 3.770 1.00 72.52 H new ATOM 0 HZ1 LYS A 46 -8.881 -7.291 3.068 1.00 51.25 H new ATOM 0 HZ2 LYS A 46 -8.770 -7.066 4.747 1.00 51.25 H new ATOM 0 HZ3 LYS A 46 -9.009 -5.731 3.726 1.00 51.25 H new ATOM 727 N VAL A 47 -1.957 -2.174 5.914 1.00 11.34 N ATOM 728 CA VAL A 47 -1.557 -0.921 6.511 1.00 23.04 C ATOM 729 C VAL A 47 -2.158 0.206 5.684 1.00 72.12 C ATOM 730 O VAL A 47 -2.290 0.074 4.488 1.00 44.23 O ATOM 731 CB VAL A 47 0.002 -0.793 6.569 1.00 71.13 C ATOM 732 CG1 VAL A 47 0.443 0.531 7.186 1.00 2.42 C ATOM 733 CG2 VAL A 47 0.601 -1.954 7.348 1.00 14.12 C ATOM 0 H VAL A 47 -1.542 -2.350 4.999 1.00 11.34 H new ATOM 0 HA VAL A 47 -1.919 -0.871 7.538 1.00 23.04 H new ATOM 0 HB VAL A 47 0.367 -0.819 5.542 1.00 71.13 H new ATOM 0 HG11 VAL A 47 1.532 0.578 7.207 1.00 2.42 H new ATOM 0 HG12 VAL A 47 0.055 1.357 6.590 1.00 2.42 H new ATOM 0 HG13 VAL A 47 0.057 0.605 8.203 1.00 2.42 H new ATOM 0 HG21 VAL A 47 1.686 -1.850 7.379 1.00 14.12 H new ATOM 0 HG22 VAL A 47 0.207 -1.952 8.364 1.00 14.12 H new ATOM 0 HG23 VAL A 47 0.340 -2.893 6.860 1.00 14.12 H new ATOM 743 N CYS A 48 -2.520 1.293 6.297 1.00 13.30 N ATOM 744 CA CYS A 48 -3.156 2.356 5.556 1.00 25.32 C ATOM 745 C CYS A 48 -2.363 3.625 5.699 1.00 41.32 C ATOM 746 O CYS A 48 -2.082 4.068 6.797 1.00 52.43 O ATOM 747 CB CYS A 48 -4.582 2.534 6.047 1.00 3.43 C ATOM 748 SG CYS A 48 -5.575 1.007 5.919 1.00 65.12 S ATOM 0 H CYS A 48 -2.391 1.472 7.293 1.00 13.30 H new ATOM 0 HA CYS A 48 -3.189 2.100 4.497 1.00 25.32 H new ATOM 0 HB2 CYS A 48 -4.564 2.864 7.086 1.00 3.43 H new ATOM 0 HB3 CYS A 48 -5.063 3.324 5.470 1.00 3.43 H new ATOM 0 HG CYS A 48 -6.778 1.233 6.357 1.00 65.12 H new ATOM 753 N ALA A 49 -2.027 4.208 4.591 1.00 24.44 N ATOM 754 CA ALA A 49 -1.138 5.333 4.543 1.00 55.25 C ATOM 755 C ALA A 49 -1.697 6.454 3.718 1.00 21.31 C ATOM 756 O ALA A 49 -2.541 6.236 2.832 1.00 13.43 O ATOM 757 CB ALA A 49 0.211 4.892 4.029 1.00 12.43 C ATOM 0 H ALA A 49 -2.368 3.912 3.676 1.00 24.44 H new ATOM 0 HA ALA A 49 -1.022 5.721 5.555 1.00 55.25 H new ATOM 0 HB1 ALA A 49 0.884 5.748 3.993 1.00 12.43 H new ATOM 0 HB2 ALA A 49 0.623 4.133 4.694 1.00 12.43 H new ATOM 0 HB3 ALA A 49 0.100 4.476 3.028 1.00 12.43 H new ATOM 763 N ASP A 50 -1.258 7.647 4.030 1.00 21.43 N ATOM 764 CA ASP A 50 -1.676 8.840 3.347 1.00 1.30 C ATOM 765 C ASP A 50 -1.042 8.914 1.990 1.00 43.03 C ATOM 766 O ASP A 50 0.172 8.915 1.877 1.00 24.04 O ATOM 767 CB ASP A 50 -1.203 10.077 4.109 1.00 33.42 C ATOM 768 CG ASP A 50 -1.939 10.379 5.366 1.00 3.42 C ATOM 769 OD1 ASP A 50 -1.595 9.816 6.414 1.00 72.23 O ATOM 770 OD2 ASP A 50 -2.855 11.234 5.334 1.00 5.30 O ATOM 0 H ASP A 50 -0.588 7.817 4.780 1.00 21.43 H new ATOM 0 HA ASP A 50 -2.763 8.810 3.274 1.00 1.30 H new ATOM 0 HB2 ASP A 50 -0.147 9.952 4.349 1.00 33.42 H new ATOM 0 HB3 ASP A 50 -1.280 10.940 3.448 1.00 33.42 H new ATOM 775 N PRO A 51 -1.849 9.004 0.929 1.00 50.43 N ATOM 776 CA PRO A 51 -1.344 9.162 -0.446 1.00 72.53 C ATOM 777 C PRO A 51 -0.566 10.482 -0.606 1.00 73.52 C ATOM 778 O PRO A 51 0.168 10.680 -1.576 1.00 14.30 O ATOM 779 CB PRO A 51 -2.633 9.208 -1.286 1.00 54.13 C ATOM 780 CG PRO A 51 -3.656 8.548 -0.442 1.00 33.33 C ATOM 781 CD PRO A 51 -3.321 8.933 0.962 1.00 71.24 C ATOM 0 HA PRO A 51 -0.656 8.368 -0.735 1.00 72.53 H new ATOM 0 HB2 PRO A 51 -2.916 10.234 -1.521 1.00 54.13 H new ATOM 0 HB3 PRO A 51 -2.506 8.687 -2.235 1.00 54.13 H new ATOM 0 HG2 PRO A 51 -4.659 8.878 -0.711 1.00 33.33 H new ATOM 0 HG3 PRO A 51 -3.631 7.466 -0.569 1.00 33.33 H new ATOM 0 HD2 PRO A 51 -3.768 9.888 1.239 1.00 71.24 H new ATOM 0 HD3 PRO A 51 -3.676 8.195 1.681 1.00 71.24 H new ATOM 789 N GLN A 52 -0.724 11.364 0.366 1.00 22.12 N ATOM 790 CA GLN A 52 -0.073 12.650 0.369 1.00 33.13 C ATOM 791 C GLN A 52 1.241 12.600 1.148 1.00 61.43 C ATOM 792 O GLN A 52 1.999 13.572 1.162 1.00 24.12 O ATOM 793 CB GLN A 52 -1.005 13.697 0.963 1.00 1.44 C ATOM 794 CG GLN A 52 -2.285 13.885 0.162 1.00 70.10 C ATOM 795 CD GLN A 52 -3.259 14.845 0.808 1.00 20.20 C ATOM 796 OE1 GLN A 52 -2.872 15.772 1.521 1.00 45.13 O ATOM 797 NE2 GLN A 52 -4.527 14.643 0.553 1.00 33.23 N ATOM 0 H GLN A 52 -1.315 11.200 1.181 1.00 22.12 H new ATOM 0 HA GLN A 52 0.161 12.922 -0.660 1.00 33.13 H new ATOM 0 HB2 GLN A 52 -1.261 13.409 1.983 1.00 1.44 H new ATOM 0 HB3 GLN A 52 -0.479 14.650 1.024 1.00 1.44 H new ATOM 0 HG2 GLN A 52 -2.032 14.250 -0.834 1.00 70.10 H new ATOM 0 HG3 GLN A 52 -2.770 12.918 0.033 1.00 70.10 H new ATOM 0 HE21 GLN A 52 -4.810 13.864 -0.042 1.00 33.23 H new ATOM 0 HE22 GLN A 52 -5.232 15.264 0.950 1.00 33.23 H new ATOM 806 N ALA A 53 1.515 11.474 1.784 1.00 25.10 N ATOM 807 CA ALA A 53 2.738 11.311 2.546 1.00 52.32 C ATOM 808 C ALA A 53 3.906 11.122 1.610 1.00 13.22 C ATOM 809 O ALA A 53 3.827 10.364 0.637 1.00 31.02 O ATOM 810 CB ALA A 53 2.621 10.152 3.515 1.00 15.23 C ATOM 0 H ALA A 53 0.904 10.657 1.787 1.00 25.10 H new ATOM 0 HA ALA A 53 2.908 12.213 3.133 1.00 52.32 H new ATOM 0 HB1 ALA A 53 3.551 10.050 4.075 1.00 15.23 H new ATOM 0 HB2 ALA A 53 1.800 10.338 4.207 1.00 15.23 H new ATOM 0 HB3 ALA A 53 2.428 9.233 2.961 1.00 15.23 H new ATOM 816 N THR A 54 4.981 11.808 1.901 1.00 74.40 N ATOM 817 CA THR A 54 6.163 11.781 1.075 1.00 14.22 C ATOM 818 C THR A 54 6.776 10.379 1.041 1.00 43.30 C ATOM 819 O THR A 54 7.230 9.917 -0.014 1.00 4.14 O ATOM 820 CB THR A 54 7.199 12.816 1.576 1.00 14.33 C ATOM 821 OG1 THR A 54 6.578 14.119 1.613 1.00 61.44 O ATOM 822 CG2 THR A 54 8.408 12.866 0.652 1.00 44.42 C ATOM 0 H THR A 54 5.063 12.406 2.723 1.00 74.40 H new ATOM 0 HA THR A 54 5.872 12.047 0.059 1.00 14.22 H new ATOM 0 HB THR A 54 7.535 12.523 2.571 1.00 14.33 H new ATOM 0 HG1 THR A 54 7.226 14.781 1.931 1.00 61.44 H new ATOM 0 HG21 THR A 54 9.121 13.601 1.026 1.00 44.42 H new ATOM 0 HG22 THR A 54 8.881 11.885 0.619 1.00 44.42 H new ATOM 0 HG23 THR A 54 8.088 13.148 -0.351 1.00 44.42 H new ATOM 830 N TRP A 55 6.728 9.678 2.172 1.00 3.05 N ATOM 831 CA TRP A 55 7.326 8.342 2.232 1.00 23.12 C ATOM 832 C TRP A 55 6.509 7.381 1.389 1.00 12.25 C ATOM 833 O TRP A 55 7.036 6.431 0.782 1.00 53.24 O ATOM 834 CB TRP A 55 7.461 7.830 3.670 1.00 53.42 C ATOM 835 CG TRP A 55 6.177 7.555 4.393 1.00 11.34 C ATOM 836 CD1 TRP A 55 5.444 8.423 5.102 1.00 0.52 C ATOM 837 CD2 TRP A 55 5.509 6.308 4.477 1.00 1.51 C ATOM 838 NE1 TRP A 55 4.351 7.800 5.638 1.00 55.54 N ATOM 839 CE2 TRP A 55 4.371 6.497 5.261 1.00 30.44 C ATOM 840 CE3 TRP A 55 5.767 5.060 3.959 1.00 71.20 C ATOM 841 CZ2 TRP A 55 3.495 5.478 5.547 1.00 62.13 C ATOM 842 CZ3 TRP A 55 4.893 4.031 4.234 1.00 62.21 C ATOM 843 CH2 TRP A 55 3.765 4.246 5.026 1.00 2.10 C ATOM 0 H TRP A 55 6.295 9.999 3.038 1.00 3.05 H new ATOM 0 HA TRP A 55 8.337 8.407 1.830 1.00 23.12 H new ATOM 0 HB2 TRP A 55 8.050 6.913 3.654 1.00 53.42 H new ATOM 0 HB3 TRP A 55 8.028 8.563 4.244 1.00 53.42 H new ATOM 0 HD1 TRP A 55 5.683 9.468 5.232 1.00 0.52 H new ATOM 0 HE1 TRP A 55 3.641 8.241 6.223 1.00 55.54 H new ATOM 0 HE3 TRP A 55 6.640 4.890 3.347 1.00 71.20 H new ATOM 0 HZ2 TRP A 55 2.624 5.646 6.162 1.00 62.13 H new ATOM 0 HZ3 TRP A 55 5.083 3.047 3.832 1.00 62.21 H new ATOM 0 HH2 TRP A 55 3.095 3.424 5.230 1.00 2.10 H new ATOM 854 N VAL A 56 5.228 7.660 1.347 1.00 14.41 N ATOM 855 CA VAL A 56 4.284 6.921 0.572 1.00 41.04 C ATOM 856 C VAL A 56 4.525 7.145 -0.877 1.00 22.35 C ATOM 857 O VAL A 56 4.684 6.196 -1.618 1.00 72.21 O ATOM 858 CB VAL A 56 2.849 7.321 0.933 1.00 71.35 C ATOM 859 CG1 VAL A 56 1.853 6.786 -0.076 1.00 42.52 C ATOM 860 CG2 VAL A 56 2.511 6.801 2.304 1.00 71.41 C ATOM 0 H VAL A 56 4.811 8.431 1.869 1.00 14.41 H new ATOM 0 HA VAL A 56 4.412 5.862 0.796 1.00 41.04 H new ATOM 0 HB VAL A 56 2.787 8.409 0.922 1.00 71.35 H new ATOM 0 HG11 VAL A 56 0.846 7.089 0.211 1.00 42.52 H new ATOM 0 HG12 VAL A 56 2.084 7.186 -1.063 1.00 42.52 H new ATOM 0 HG13 VAL A 56 1.911 5.698 -0.103 1.00 42.52 H new ATOM 0 HG21 VAL A 56 1.490 7.086 2.560 1.00 71.41 H new ATOM 0 HG22 VAL A 56 2.597 5.714 2.313 1.00 71.41 H new ATOM 0 HG23 VAL A 56 3.200 7.225 3.034 1.00 71.41 H new ATOM 870 N ARG A 57 4.584 8.405 -1.279 1.00 0.02 N ATOM 871 CA ARG A 57 4.812 8.755 -2.669 1.00 72.33 C ATOM 872 C ARG A 57 6.099 8.172 -3.186 1.00 32.43 C ATOM 873 O ARG A 57 6.217 7.839 -4.337 1.00 33.00 O ATOM 874 CB ARG A 57 4.721 10.257 -2.895 1.00 13.21 C ATOM 875 CG ARG A 57 3.329 10.758 -2.633 1.00 25.52 C ATOM 876 CD ARG A 57 3.153 12.228 -2.942 1.00 45.45 C ATOM 877 NE ARG A 57 1.756 12.630 -2.747 1.00 32.22 N ATOM 878 CZ ARG A 57 1.269 13.855 -2.925 1.00 64.44 C ATOM 879 NH1 ARG A 57 2.074 14.853 -3.260 1.00 61.23 N ATOM 880 NH2 ARG A 57 -0.032 14.075 -2.776 1.00 74.21 N ATOM 0 H ARG A 57 4.476 9.206 -0.656 1.00 0.02 H new ATOM 0 HA ARG A 57 4.010 8.305 -3.254 1.00 72.33 H new ATOM 0 HB2 ARG A 57 5.425 10.770 -2.240 1.00 13.21 H new ATOM 0 HB3 ARG A 57 5.009 10.492 -3.920 1.00 13.21 H new ATOM 0 HG2 ARG A 57 2.624 10.181 -3.232 1.00 25.52 H new ATOM 0 HG3 ARG A 57 3.078 10.581 -1.587 1.00 25.52 H new ATOM 0 HD2 ARG A 57 3.802 12.821 -2.298 1.00 45.45 H new ATOM 0 HD3 ARG A 57 3.455 12.428 -3.970 1.00 45.45 H new ATOM 0 HE ARG A 57 1.101 11.907 -2.449 1.00 32.22 H new ATOM 0 HH11 ARG A 57 3.072 14.684 -3.383 1.00 61.23 H new ATOM 0 HH12 ARG A 57 1.695 15.790 -3.395 1.00 61.23 H new ATOM 0 HH21 ARG A 57 -0.654 13.306 -2.526 1.00 74.21 H new ATOM 0 HH22 ARG A 57 -0.409 15.013 -2.912 1.00 74.21 H new ATOM 894 N ASP A 58 7.040 8.029 -2.316 1.00 32.23 N ATOM 895 CA ASP A 58 8.295 7.391 -2.662 1.00 14.20 C ATOM 896 C ASP A 58 8.130 5.872 -2.931 1.00 71.35 C ATOM 897 O ASP A 58 8.751 5.333 -3.852 1.00 4.14 O ATOM 898 CB ASP A 58 9.348 7.644 -1.581 1.00 22.33 C ATOM 899 CG ASP A 58 10.645 6.905 -1.836 1.00 30.32 C ATOM 900 OD1 ASP A 58 11.356 7.236 -2.808 1.00 41.52 O ATOM 901 OD2 ASP A 58 10.990 5.999 -1.047 1.00 71.01 O ATOM 0 H ASP A 58 6.977 8.343 -1.348 1.00 32.23 H new ATOM 0 HA ASP A 58 8.638 7.842 -3.593 1.00 14.20 H new ATOM 0 HB2 ASP A 58 9.551 8.713 -1.522 1.00 22.33 H new ATOM 0 HB3 ASP A 58 8.948 7.341 -0.613 1.00 22.33 H new ATOM 906 N CYS A 59 7.267 5.191 -2.173 1.00 73.23 N ATOM 907 CA CYS A 59 7.160 3.729 -2.317 1.00 21.15 C ATOM 908 C CYS A 59 6.042 3.331 -3.245 1.00 14.30 C ATOM 909 O CYS A 59 6.189 2.402 -4.047 1.00 31.23 O ATOM 910 CB CYS A 59 6.922 3.071 -1.009 1.00 32.12 C ATOM 911 SG CYS A 59 7.449 1.344 -0.993 1.00 52.11 S ATOM 0 H CYS A 59 6.650 5.606 -1.475 1.00 73.23 H new ATOM 0 HA CYS A 59 8.112 3.402 -2.734 1.00 21.15 H new ATOM 0 HB2 CYS A 59 7.455 3.617 -0.230 1.00 32.12 H new ATOM 0 HB3 CYS A 59 5.861 3.125 -0.767 1.00 32.12 H new ATOM 916 N VAL A 60 4.925 4.042 -3.154 1.00 74.32 N ATOM 917 CA VAL A 60 3.761 3.770 -3.982 1.00 73.12 C ATOM 918 C VAL A 60 4.185 3.981 -5.450 1.00 3.35 C ATOM 919 O VAL A 60 3.644 3.397 -6.368 1.00 10.05 O ATOM 920 CB VAL A 60 2.533 4.695 -3.597 1.00 41.31 C ATOM 921 CG1 VAL A 60 2.705 6.094 -4.088 1.00 44.40 C ATOM 922 CG2 VAL A 60 1.219 4.145 -4.068 1.00 63.20 C ATOM 0 H VAL A 60 4.802 4.820 -2.506 1.00 74.32 H new ATOM 0 HA VAL A 60 3.422 2.746 -3.825 1.00 73.12 H new ATOM 0 HB VAL A 60 2.515 4.711 -2.507 1.00 41.31 H new ATOM 0 HG11 VAL A 60 1.839 6.690 -3.800 1.00 44.40 H new ATOM 0 HG12 VAL A 60 3.604 6.526 -3.649 1.00 44.40 H new ATOM 0 HG13 VAL A 60 2.798 6.090 -5.174 1.00 44.40 H new ATOM 0 HG21 VAL A 60 0.416 4.821 -3.775 1.00 63.20 H new ATOM 0 HG22 VAL A 60 1.234 4.047 -5.153 1.00 63.20 H new ATOM 0 HG23 VAL A 60 1.052 3.167 -3.618 1.00 63.20 H new ATOM 932 N ARG A 61 5.202 4.823 -5.634 1.00 21.44 N ATOM 933 CA ARG A 61 5.720 5.081 -6.974 1.00 21.44 C ATOM 934 C ARG A 61 6.853 4.121 -7.309 1.00 54.34 C ATOM 935 O ARG A 61 7.066 3.790 -8.470 1.00 3.11 O ATOM 936 CB ARG A 61 6.153 6.538 -7.193 1.00 21.44 C ATOM 937 CG ARG A 61 5.019 7.564 -7.098 1.00 31.33 C ATOM 938 CD ARG A 61 3.895 7.274 -8.083 1.00 75.35 C ATOM 939 NE ARG A 61 4.357 7.244 -9.476 1.00 44.40 N ATOM 940 CZ ARG A 61 3.565 7.017 -10.532 1.00 53.01 C ATOM 941 NH1 ARG A 61 2.258 6.863 -10.367 1.00 23.42 N ATOM 942 NH2 ARG A 61 4.079 6.970 -11.748 1.00 73.15 N ATOM 0 H ARG A 61 5.675 5.329 -4.886 1.00 21.44 H new ATOM 0 HA ARG A 61 4.891 4.906 -7.660 1.00 21.44 H new ATOM 0 HB2 ARG A 61 6.916 6.791 -6.457 1.00 21.44 H new ATOM 0 HB3 ARG A 61 6.618 6.621 -8.175 1.00 21.44 H new ATOM 0 HG2 ARG A 61 4.619 7.568 -6.084 1.00 31.33 H new ATOM 0 HG3 ARG A 61 5.417 8.561 -7.287 1.00 31.33 H new ATOM 0 HD2 ARG A 61 3.438 6.316 -7.835 1.00 75.35 H new ATOM 0 HD3 ARG A 61 3.120 8.033 -7.978 1.00 75.35 H new ATOM 0 HE ARG A 61 5.348 7.407 -9.652 1.00 44.40 H new ATOM 0 HH11 ARG A 61 1.852 6.917 -9.433 1.00 23.42 H new ATOM 0 HH12 ARG A 61 1.659 6.690 -11.174 1.00 23.42 H new ATOM 0 HH21 ARG A 61 5.081 7.107 -11.884 1.00 73.15 H new ATOM 0 HH22 ARG A 61 3.474 6.797 -12.551 1.00 73.15 H new ATOM 956 N SER A 62 7.564 3.663 -6.286 1.00 14.11 N ATOM 957 CA SER A 62 8.646 2.710 -6.466 1.00 15.15 C ATOM 958 C SER A 62 8.088 1.377 -6.959 1.00 32.11 C ATOM 959 O SER A 62 8.695 0.711 -7.793 1.00 33.00 O ATOM 960 CB SER A 62 9.428 2.515 -5.152 1.00 2.12 C ATOM 961 OG SER A 62 10.521 1.621 -5.312 1.00 64.50 O ATOM 0 H SER A 62 7.407 3.940 -5.317 1.00 14.11 H new ATOM 0 HA SER A 62 9.335 3.103 -7.213 1.00 15.15 H new ATOM 0 HB2 SER A 62 9.796 3.480 -4.803 1.00 2.12 H new ATOM 0 HB3 SER A 62 8.756 2.133 -4.383 1.00 2.12 H new ATOM 0 HG SER A 62 10.992 1.525 -4.458 1.00 64.50 H new ATOM 967 N MET A 63 6.916 1.001 -6.458 1.00 42.21 N ATOM 968 CA MET A 63 6.285 -0.235 -6.891 1.00 64.53 C ATOM 969 C MET A 63 5.788 -0.121 -8.317 1.00 33.01 C ATOM 970 O MET A 63 5.818 -1.093 -9.070 1.00 74.40 O ATOM 971 CB MET A 63 5.193 -0.697 -5.930 1.00 52.41 C ATOM 972 CG MET A 63 5.731 -1.037 -4.552 1.00 74.35 C ATOM 973 SD MET A 63 7.047 -2.277 -4.623 1.00 0.25 S ATOM 974 CE MET A 63 7.461 -2.437 -2.890 1.00 22.13 C ATOM 0 H MET A 63 6.391 1.529 -5.760 1.00 42.21 H new ATOM 0 HA MET A 63 7.047 -1.014 -6.873 1.00 64.53 H new ATOM 0 HB2 MET A 63 4.440 0.086 -5.839 1.00 52.41 H new ATOM 0 HB3 MET A 63 4.694 -1.572 -6.347 1.00 52.41 H new ATOM 0 HG2 MET A 63 6.111 -0.132 -4.078 1.00 74.35 H new ATOM 0 HG3 MET A 63 4.918 -1.407 -3.927 1.00 74.35 H new ATOM 0 HE1 MET A 63 8.425 -2.936 -2.791 1.00 22.13 H new ATOM 0 HE2 MET A 63 7.516 -1.447 -2.436 1.00 22.13 H new ATOM 0 HE3 MET A 63 6.694 -3.025 -2.386 1.00 22.13 H new ATOM 984 N ASP A 64 5.359 1.077 -8.691 1.00 71.30 N ATOM 985 CA ASP A 64 4.994 1.373 -10.083 1.00 22.04 C ATOM 986 C ASP A 64 6.229 1.209 -10.957 1.00 73.15 C ATOM 987 O ASP A 64 6.198 0.563 -12.002 1.00 62.02 O ATOM 988 CB ASP A 64 4.468 2.816 -10.194 1.00 34.14 C ATOM 989 CG ASP A 64 4.215 3.270 -11.625 1.00 15.14 C ATOM 990 OD1 ASP A 64 3.104 3.040 -12.139 1.00 74.44 O ATOM 991 OD2 ASP A 64 5.119 3.884 -12.243 1.00 44.41 O ATOM 0 H ASP A 64 5.253 1.866 -8.053 1.00 71.30 H new ATOM 0 HA ASP A 64 4.211 0.689 -10.411 1.00 22.04 H new ATOM 0 HB2 ASP A 64 3.541 2.899 -9.627 1.00 34.14 H new ATOM 0 HB3 ASP A 64 5.187 3.491 -9.730 1.00 34.14 H new ATOM 996 N ARG A 65 7.323 1.752 -10.457 1.00 12.40 N ATOM 997 CA ARG A 65 8.627 1.748 -11.102 1.00 64.21 C ATOM 998 C ARG A 65 9.117 0.320 -11.343 1.00 74.33 C ATOM 999 O ARG A 65 9.879 0.077 -12.273 1.00 51.23 O ATOM 1000 CB ARG A 65 9.604 2.585 -10.225 1.00 5.53 C ATOM 1001 CG ARG A 65 11.025 2.853 -10.758 1.00 35.43 C ATOM 1002 CD ARG A 65 12.113 1.888 -10.235 1.00 3.01 C ATOM 1003 NE ARG A 65 12.035 0.534 -10.764 1.00 5.54 N ATOM 1004 CZ ARG A 65 12.762 -0.505 -10.329 1.00 72.52 C ATOM 1005 NH1 ARG A 65 13.590 -0.367 -9.285 1.00 14.43 N ATOM 1006 NH2 ARG A 65 12.651 -1.678 -10.933 1.00 32.25 N ATOM 0 H ARG A 65 7.330 2.227 -9.555 1.00 12.40 H new ATOM 0 HA ARG A 65 8.567 2.206 -12.089 1.00 64.21 H new ATOM 0 HB2 ARG A 65 9.134 3.550 -10.034 1.00 5.53 H new ATOM 0 HB3 ARG A 65 9.700 2.081 -9.263 1.00 5.53 H new ATOM 0 HG2 ARG A 65 11.005 2.798 -11.846 1.00 35.43 H new ATOM 0 HG3 ARG A 65 11.309 3.872 -10.496 1.00 35.43 H new ATOM 0 HD2 ARG A 65 13.092 2.302 -10.477 1.00 3.01 H new ATOM 0 HD3 ARG A 65 12.046 1.843 -9.148 1.00 3.01 H new ATOM 0 HE ARG A 65 11.377 0.363 -11.524 1.00 5.54 H new ATOM 0 HH11 ARG A 65 13.671 0.534 -8.814 1.00 14.43 H new ATOM 0 HH12 ARG A 65 14.139 -1.163 -8.961 1.00 14.43 H new ATOM 0 HH21 ARG A 65 12.016 -1.786 -11.724 1.00 32.25 H new ATOM 0 HH22 ARG A 65 13.201 -2.473 -10.608 1.00 32.25 H new