USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=12 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 180:sc= 0.275 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 -22:sc= 0.139 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0111 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 USER MOD Single : A 41 THR OG1 : rot 37:sc= 2.01 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc=-0.00655 USER MOD Single : A 52 GLN : amide:sc= 0.00186 K(o=0.0019,f=-2.1) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 87:sc= 1.2 USER MOD Single : A 63 MET CE :methyl -153:sc= -0.105 (180deg=-0.87) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.757 6.459 8.267 1.00 74.31 N ATOM 171 CA LEU A 14 -4.397 6.595 7.812 1.00 34.53 C ATOM 172 C LEU A 14 -3.457 6.555 8.990 1.00 1.31 C ATOM 173 O LEU A 14 -3.792 7.042 10.075 1.00 51.11 O ATOM 174 CB LEU A 14 -4.241 7.912 7.061 1.00 54.13 C ATOM 175 CG LEU A 14 -5.148 8.080 5.843 1.00 53.45 C ATOM 176 CD1 LEU A 14 -4.987 9.455 5.239 1.00 51.25 C ATOM 177 CD2 LEU A 14 -4.855 7.014 4.804 1.00 62.14 C ATOM 0 HA LEU A 14 -4.155 5.771 7.141 1.00 34.53 H new ATOM 0 HB2 LEU A 14 -4.435 8.731 7.753 1.00 54.13 H new ATOM 0 HB3 LEU A 14 -3.204 8.006 6.737 1.00 54.13 H new ATOM 0 HG LEU A 14 -6.180 7.967 6.175 1.00 53.45 H new ATOM 0 HD11 LEU A 14 -5.642 9.551 4.373 1.00 51.25 H new ATOM 0 HD12 LEU A 14 -5.250 10.211 5.979 1.00 51.25 H new ATOM 0 HD13 LEU A 14 -3.952 9.597 4.928 1.00 51.25 H new ATOM 0 HD21 LEU A 14 -5.512 7.152 3.945 1.00 62.14 H new ATOM 0 HD22 LEU A 14 -3.816 7.095 4.483 1.00 62.14 H new ATOM 0 HD23 LEU A 14 -5.026 6.028 5.236 1.00 62.14 H new ATOM 189 N THR A 15 -2.310 5.971 8.793 1.00 35.15 N ATOM 190 CA THR A 15 -1.324 5.899 9.836 1.00 70.50 C ATOM 191 C THR A 15 -0.498 7.184 9.836 1.00 15.22 C ATOM 192 O THR A 15 -0.496 7.937 8.849 1.00 45.44 O ATOM 193 CB THR A 15 -0.385 4.649 9.668 1.00 30.34 C ATOM 194 OG1 THR A 15 0.491 4.529 10.801 1.00 4.21 O ATOM 195 CG2 THR A 15 0.467 4.755 8.406 1.00 25.32 C ATOM 0 H THR A 15 -2.032 5.535 7.914 1.00 35.15 H new ATOM 0 HA THR A 15 -1.841 5.789 10.789 1.00 70.50 H new ATOM 0 HB THR A 15 -1.026 3.771 9.591 1.00 30.34 H new ATOM 0 HG1 THR A 15 1.069 3.746 10.686 1.00 4.21 H new ATOM 0 HG21 THR A 15 1.104 3.874 8.322 1.00 25.32 H new ATOM 0 HG22 THR A 15 -0.182 4.818 7.533 1.00 25.32 H new ATOM 0 HG23 THR A 15 1.089 5.648 8.461 1.00 25.32 H new ATOM 203 N THR A 16 0.153 7.454 10.930 1.00 64.55 N ATOM 204 CA THR A 16 1.037 8.576 11.022 1.00 74.24 C ATOM 205 C THR A 16 2.479 8.078 11.169 1.00 2.10 C ATOM 206 O THR A 16 3.419 8.860 11.387 1.00 35.43 O ATOM 207 CB THR A 16 0.639 9.497 12.192 1.00 64.02 C ATOM 208 OG1 THR A 16 0.507 8.723 13.391 1.00 2.53 O ATOM 209 CG2 THR A 16 -0.675 10.215 11.904 1.00 53.43 C ATOM 0 H THR A 16 0.085 6.901 11.784 1.00 64.55 H new ATOM 0 HA THR A 16 0.962 9.166 10.109 1.00 74.24 H new ATOM 0 HB THR A 16 1.421 10.246 12.317 1.00 64.02 H new ATOM 0 HG1 THR A 16 0.256 9.311 14.134 1.00 2.53 H new ATOM 0 HG21 THR A 16 -0.931 10.858 12.747 1.00 53.43 H new ATOM 0 HG22 THR A 16 -0.569 10.821 11.004 1.00 53.43 H new ATOM 0 HG23 THR A 16 -1.466 9.480 11.755 1.00 53.43 H new ATOM 217 N GLN A 17 2.640 6.769 11.036 1.00 61.35 N ATOM 218 CA GLN A 17 3.938 6.131 11.100 1.00 42.34 C ATOM 219 C GLN A 17 4.405 5.839 9.694 1.00 12.32 C ATOM 220 O GLN A 17 3.594 5.772 8.779 1.00 13.01 O ATOM 221 CB GLN A 17 3.845 4.805 11.859 1.00 2.53 C ATOM 222 CG GLN A 17 3.417 4.915 13.308 1.00 62.51 C ATOM 223 CD GLN A 17 3.282 3.549 13.956 1.00 22.25 C ATOM 224 OE1 GLN A 17 4.243 3.007 14.515 1.00 2.35 O ATOM 225 NE2 GLN A 17 2.105 2.984 13.886 1.00 61.35 N ATOM 0 H GLN A 17 1.868 6.121 10.880 1.00 61.35 H new ATOM 0 HA GLN A 17 4.633 6.795 11.614 1.00 42.34 H new ATOM 0 HB2 GLN A 17 3.141 4.156 11.338 1.00 2.53 H new ATOM 0 HB3 GLN A 17 4.818 4.315 11.821 1.00 2.53 H new ATOM 0 HG2 GLN A 17 4.146 5.509 13.859 1.00 62.51 H new ATOM 0 HG3 GLN A 17 2.465 5.442 13.368 1.00 62.51 H new ATOM 0 HE21 GLN A 17 1.337 3.463 13.416 1.00 61.35 H new ATOM 0 HE22 GLN A 17 1.955 2.064 14.301 1.00 61.35 H new ATOM 234 N ARG A 18 5.685 5.692 9.511 1.00 3.23 N ATOM 235 CA ARG A 18 6.214 5.296 8.231 1.00 14.41 C ATOM 236 C ARG A 18 6.660 3.850 8.325 1.00 24.14 C ATOM 237 O ARG A 18 6.626 3.271 9.407 1.00 21.12 O ATOM 238 CB ARG A 18 7.401 6.134 7.842 1.00 1.44 C ATOM 239 CG ARG A 18 7.129 7.604 7.791 1.00 34.11 C ATOM 240 CD ARG A 18 8.248 8.308 7.087 1.00 75.35 C ATOM 241 NE ARG A 18 9.551 8.101 7.736 1.00 43.14 N ATOM 242 CZ ARG A 18 10.619 8.889 7.572 1.00 40.05 C ATOM 243 NH1 ARG A 18 10.536 9.979 6.817 1.00 32.20 N ATOM 244 NH2 ARG A 18 11.768 8.589 8.170 1.00 52.41 N ATOM 0 H ARG A 18 6.388 5.841 10.234 1.00 3.23 H new ATOM 0 HA ARG A 18 5.436 5.428 7.479 1.00 14.41 H new ATOM 0 HB2 ARG A 18 8.208 5.951 8.551 1.00 1.44 H new ATOM 0 HB3 ARG A 18 7.756 5.808 6.864 1.00 1.44 H new ATOM 0 HG2 ARG A 18 6.188 7.790 7.273 1.00 34.11 H new ATOM 0 HG3 ARG A 18 7.020 7.997 8.802 1.00 34.11 H new ATOM 0 HD2 ARG A 18 8.301 7.956 6.057 1.00 75.35 H new ATOM 0 HD3 ARG A 18 8.032 9.376 7.049 1.00 75.35 H new ATOM 0 HE ARG A 18 9.647 7.297 8.357 1.00 43.14 H new ATOM 0 HH11 ARG A 18 9.656 10.217 6.360 1.00 32.20 H new ATOM 0 HH12 ARG A 18 11.353 10.578 6.694 1.00 32.20 H new ATOM 0 HH21 ARG A 18 11.836 7.756 8.755 1.00 52.41 H new ATOM 0 HH22 ARG A 18 12.581 9.191 8.043 1.00 52.41 H new ATOM 258 N LEU A 19 7.065 3.269 7.226 1.00 62.21 N ATOM 259 CA LEU A 19 7.549 1.900 7.219 1.00 13.32 C ATOM 260 C LEU A 19 8.813 1.751 6.366 1.00 24.15 C ATOM 261 O LEU A 19 9.162 2.675 5.620 1.00 23.12 O ATOM 262 CB LEU A 19 6.426 0.925 6.772 1.00 71.15 C ATOM 263 CG LEU A 19 5.680 1.223 5.500 1.00 55.45 C ATOM 264 CD1 LEU A 19 6.568 1.162 4.259 1.00 41.42 C ATOM 265 CD2 LEU A 19 4.490 0.306 5.370 1.00 33.45 C ATOM 0 H LEU A 19 7.072 3.722 6.312 1.00 62.21 H new ATOM 0 HA LEU A 19 7.830 1.636 8.238 1.00 13.32 H new ATOM 0 HB2 LEU A 19 6.868 -0.066 6.672 1.00 71.15 H new ATOM 0 HB3 LEU A 19 5.696 0.869 7.579 1.00 71.15 H new ATOM 0 HG LEU A 19 5.329 2.253 5.565 1.00 55.45 H new ATOM 0 HD11 LEU A 19 5.972 1.386 3.374 1.00 41.42 H new ATOM 0 HD12 LEU A 19 7.371 1.893 4.350 1.00 41.42 H new ATOM 0 HD13 LEU A 19 6.995 0.163 4.166 1.00 41.42 H new ATOM 0 HD21 LEU A 19 3.957 0.530 4.446 1.00 33.45 H new ATOM 0 HD22 LEU A 19 4.829 -0.730 5.351 1.00 33.45 H new ATOM 0 HD23 LEU A 19 3.822 0.454 6.219 1.00 33.45 H new ATOM 277 N PRO A 20 9.529 0.605 6.478 1.00 15.52 N ATOM 278 CA PRO A 20 10.620 0.293 5.574 1.00 72.24 C ATOM 279 C PRO A 20 10.009 -0.067 4.234 1.00 14.44 C ATOM 280 O PRO A 20 9.114 -0.924 4.171 1.00 61.12 O ATOM 281 CB PRO A 20 11.306 -0.940 6.191 1.00 1.21 C ATOM 282 CG PRO A 20 10.626 -1.192 7.499 1.00 42.43 C ATOM 283 CD PRO A 20 9.328 -0.443 7.481 1.00 24.40 C ATOM 0 HA PRO A 20 11.326 1.112 5.435 1.00 72.24 H new ATOM 0 HB2 PRO A 20 11.215 -1.804 5.533 1.00 1.21 H new ATOM 0 HB3 PRO A 20 12.371 -0.760 6.336 1.00 1.21 H new ATOM 0 HG2 PRO A 20 10.452 -2.258 7.642 1.00 42.43 H new ATOM 0 HG3 PRO A 20 11.251 -0.857 8.327 1.00 42.43 H new ATOM 0 HD2 PRO A 20 8.496 -1.095 7.214 1.00 24.40 H new ATOM 0 HD3 PRO A 20 9.100 -0.019 8.459 1.00 24.40 H new ATOM 291 N CYS A 21 10.472 0.543 3.175 1.00 61.13 N ATOM 292 CA CYS A 21 9.816 0.398 1.881 1.00 75.01 C ATOM 293 C CYS A 21 9.910 -1.043 1.355 1.00 33.13 C ATOM 294 O CYS A 21 9.078 -1.490 0.575 1.00 52.40 O ATOM 295 CB CYS A 21 10.386 1.383 0.862 1.00 51.24 C ATOM 296 SG CYS A 21 9.267 1.707 -0.524 1.00 0.41 S ATOM 0 H CYS A 21 11.296 1.144 3.172 1.00 61.13 H new ATOM 0 HA CYS A 21 8.761 0.629 2.026 1.00 75.01 H new ATOM 0 HB2 CYS A 21 10.613 2.323 1.364 1.00 51.24 H new ATOM 0 HB3 CYS A 21 11.327 0.992 0.476 1.00 51.24 H new ATOM 301 N SER A 22 10.894 -1.775 1.827 1.00 14.41 N ATOM 302 CA SER A 22 11.086 -3.137 1.413 1.00 71.41 C ATOM 303 C SER A 22 10.021 -4.086 2.026 1.00 20.45 C ATOM 304 O SER A 22 9.906 -5.240 1.604 1.00 52.35 O ATOM 305 CB SER A 22 12.519 -3.603 1.738 1.00 30.45 C ATOM 306 OG SER A 22 12.777 -4.904 1.217 1.00 43.10 O ATOM 0 H SER A 22 11.578 -1.440 2.505 1.00 14.41 H new ATOM 0 HA SER A 22 10.953 -3.179 0.332 1.00 71.41 H new ATOM 0 HB2 SER A 22 13.236 -2.895 1.322 1.00 30.45 H new ATOM 0 HB3 SER A 22 12.665 -3.607 2.818 1.00 30.45 H new ATOM 0 HG SER A 22 11.929 -5.374 1.076 1.00 43.10 H new ATOM 312 N ARG A 23 9.227 -3.618 3.012 1.00 74.44 N ATOM 313 CA ARG A 23 8.206 -4.502 3.560 1.00 74.14 C ATOM 314 C ARG A 23 6.918 -4.396 2.754 1.00 12.11 C ATOM 315 O ARG A 23 5.930 -5.090 3.034 1.00 71.24 O ATOM 316 CB ARG A 23 7.915 -4.296 5.050 1.00 65.55 C ATOM 317 CG ARG A 23 7.201 -3.033 5.379 1.00 14.55 C ATOM 318 CD ARG A 23 6.844 -2.982 6.859 1.00 74.54 C ATOM 319 NE ARG A 23 5.981 -4.109 7.258 1.00 20.22 N ATOM 320 CZ ARG A 23 5.462 -4.300 8.480 1.00 22.40 C ATOM 321 NH1 ARG A 23 5.642 -3.410 9.446 1.00 53.13 N ATOM 322 NH2 ARG A 23 4.755 -5.388 8.718 1.00 4.45 N ATOM 0 H ARG A 23 9.274 -2.684 3.419 1.00 74.44 H new ATOM 0 HA ARG A 23 8.621 -5.506 3.477 1.00 74.14 H new ATOM 0 HB2 ARG A 23 7.321 -5.136 5.409 1.00 65.55 H new ATOM 0 HB3 ARG A 23 8.858 -4.316 5.596 1.00 65.55 H new ATOM 0 HG2 ARG A 23 7.827 -2.179 5.122 1.00 14.55 H new ATOM 0 HG3 ARG A 23 6.294 -2.956 4.779 1.00 14.55 H new ATOM 0 HD2 ARG A 23 7.758 -2.997 7.453 1.00 74.54 H new ATOM 0 HD3 ARG A 23 6.337 -2.042 7.078 1.00 74.54 H new ATOM 0 HE ARG A 23 5.760 -4.803 6.544 1.00 20.22 H new ATOM 0 HH11 ARG A 23 6.182 -2.564 9.266 1.00 53.13 H new ATOM 0 HH12 ARG A 23 5.240 -3.571 10.369 1.00 53.13 H new ATOM 0 HH21 ARG A 23 4.608 -6.073 7.977 1.00 4.45 H new ATOM 0 HH22 ARG A 23 4.355 -5.544 9.643 1.00 4.45 H new ATOM 336 N ILE A 24 6.929 -3.516 1.765 1.00 33.00 N ATOM 337 CA ILE A 24 5.792 -3.318 0.895 1.00 3.51 C ATOM 338 C ILE A 24 5.694 -4.497 -0.069 1.00 1.52 C ATOM 339 O ILE A 24 6.704 -4.937 -0.625 1.00 52.14 O ATOM 340 CB ILE A 24 5.930 -2.003 0.060 1.00 20.14 C ATOM 341 CG1 ILE A 24 6.007 -0.755 0.971 1.00 54.34 C ATOM 342 CG2 ILE A 24 4.757 -1.874 -0.912 1.00 0.52 C ATOM 343 CD1 ILE A 24 4.726 -0.406 1.669 1.00 3.54 C ATOM 0 H ILE A 24 7.729 -2.922 1.547 1.00 33.00 H new ATOM 0 HA ILE A 24 4.899 -3.242 1.516 1.00 3.51 H new ATOM 0 HB ILE A 24 6.861 -2.061 -0.503 1.00 20.14 H new ATOM 0 HG12 ILE A 24 6.781 -0.917 1.721 1.00 54.34 H new ATOM 0 HG13 ILE A 24 6.321 0.098 0.369 1.00 54.34 H new ATOM 0 HG21 ILE A 24 4.862 -0.955 -1.489 1.00 0.52 H new ATOM 0 HG22 ILE A 24 4.749 -2.729 -1.589 1.00 0.52 H new ATOM 0 HG23 ILE A 24 3.822 -1.846 -0.352 1.00 0.52 H new ATOM 0 HD11 ILE A 24 4.877 0.481 2.284 1.00 3.54 H new ATOM 0 HD12 ILE A 24 3.951 -0.207 0.929 1.00 3.54 H new ATOM 0 HD13 ILE A 24 4.418 -1.238 2.302 1.00 3.54 H new ATOM 355 N LYS A 25 4.511 -5.023 -0.229 1.00 14.12 N ATOM 356 CA LYS A 25 4.276 -6.081 -1.175 1.00 72.34 C ATOM 357 C LYS A 25 3.514 -5.481 -2.348 1.00 13.34 C ATOM 358 O LYS A 25 3.913 -5.604 -3.502 1.00 24.43 O ATOM 359 CB LYS A 25 3.455 -7.196 -0.490 1.00 43.13 C ATOM 360 CG LYS A 25 3.309 -8.543 -1.247 1.00 4.14 C ATOM 361 CD LYS A 25 2.502 -8.448 -2.545 1.00 75.32 C ATOM 362 CE LYS A 25 2.420 -9.799 -3.235 1.00 40.03 C ATOM 363 NZ LYS A 25 1.680 -9.736 -4.520 1.00 11.33 N ATOM 0 H LYS A 25 3.683 -4.732 0.291 1.00 14.12 H new ATOM 0 HA LYS A 25 5.209 -6.519 -1.530 1.00 72.34 H new ATOM 0 HB2 LYS A 25 3.909 -7.402 0.479 1.00 43.13 H new ATOM 0 HB3 LYS A 25 2.455 -6.808 -0.297 1.00 43.13 H new ATOM 0 HG2 LYS A 25 4.303 -8.927 -1.477 1.00 4.14 H new ATOM 0 HG3 LYS A 25 2.832 -9.268 -0.588 1.00 4.14 H new ATOM 0 HD2 LYS A 25 1.497 -8.085 -2.327 1.00 75.32 H new ATOM 0 HD3 LYS A 25 2.965 -7.722 -3.213 1.00 75.32 H new ATOM 0 HE2 LYS A 25 3.428 -10.172 -3.418 1.00 40.03 H new ATOM 0 HE3 LYS A 25 1.931 -10.513 -2.572 1.00 40.03 H new ATOM 0 HZ1 LYS A 25 1.652 -10.682 -4.951 1.00 11.33 H new ATOM 0 HZ2 LYS A 25 0.709 -9.406 -4.346 1.00 11.33 H new ATOM 0 HZ3 LYS A 25 2.160 -9.076 -5.165 1.00 11.33 H new ATOM 377 N THR A 26 2.436 -4.812 -2.037 1.00 1.31 N ATOM 378 CA THR A 26 1.588 -4.223 -3.032 1.00 61.24 C ATOM 379 C THR A 26 0.841 -3.063 -2.399 1.00 42.20 C ATOM 380 O THR A 26 0.843 -2.923 -1.171 1.00 5.24 O ATOM 381 CB THR A 26 0.569 -5.270 -3.592 1.00 41.44 C ATOM 382 OG1 THR A 26 -0.184 -4.716 -4.676 1.00 21.52 O ATOM 383 CG2 THR A 26 -0.394 -5.740 -2.507 1.00 31.24 C ATOM 0 H THR A 26 2.122 -4.661 -1.079 1.00 1.31 H new ATOM 0 HA THR A 26 2.198 -3.874 -3.865 1.00 61.24 H new ATOM 0 HB THR A 26 1.146 -6.123 -3.948 1.00 41.44 H new ATOM 0 HG1 THR A 26 -0.814 -5.387 -5.013 1.00 21.52 H new ATOM 0 HG21 THR A 26 -1.089 -6.467 -2.927 1.00 31.24 H new ATOM 0 HG22 THR A 26 0.169 -6.203 -1.697 1.00 31.24 H new ATOM 0 HG23 THR A 26 -0.951 -4.887 -2.120 1.00 31.24 H new ATOM 391 N TYR A 27 0.240 -2.234 -3.209 1.00 13.21 N ATOM 392 CA TYR A 27 -0.552 -1.149 -2.710 1.00 14.43 C ATOM 393 C TYR A 27 -1.852 -1.111 -3.492 1.00 74.22 C ATOM 394 O TYR A 27 -1.927 -1.621 -4.618 1.00 61.52 O ATOM 395 CB TYR A 27 0.176 0.221 -2.830 1.00 21.14 C ATOM 396 CG TYR A 27 0.372 0.695 -4.235 1.00 0.53 C ATOM 397 CD1 TYR A 27 -0.646 1.365 -4.876 1.00 73.02 C ATOM 398 CD2 TYR A 27 1.553 0.483 -4.916 1.00 4.20 C ATOM 399 CE1 TYR A 27 -0.517 1.806 -6.141 1.00 73.20 C ATOM 400 CE2 TYR A 27 1.702 0.935 -6.210 1.00 32.55 C ATOM 401 CZ TYR A 27 0.660 1.598 -6.821 1.00 41.32 C ATOM 402 OH TYR A 27 0.794 2.036 -8.116 1.00 42.43 O ATOM 0 H TYR A 27 0.286 -2.293 -4.226 1.00 13.21 H new ATOM 0 HA TYR A 27 -0.737 -1.316 -1.649 1.00 14.43 H new ATOM 0 HB2 TYR A 27 -0.395 0.971 -2.283 1.00 21.14 H new ATOM 0 HB3 TYR A 27 1.150 0.145 -2.346 1.00 21.14 H new ATOM 0 HD1 TYR A 27 -1.572 1.541 -4.350 1.00 73.02 H new ATOM 0 HD2 TYR A 27 2.365 -0.040 -4.433 1.00 4.20 H new ATOM 0 HE1 TYR A 27 -1.336 2.322 -6.621 1.00 73.20 H new ATOM 0 HE2 TYR A 27 2.628 0.771 -6.741 1.00 32.55 H new ATOM 0 HH TYR A 27 1.688 1.809 -8.447 1.00 42.43 H new ATOM 412 N THR A 28 -2.832 -0.539 -2.906 1.00 14.00 N ATOM 413 CA THR A 28 -4.116 -0.345 -3.494 1.00 35.42 C ATOM 414 C THR A 28 -4.592 1.037 -3.087 1.00 21.22 C ATOM 415 O THR A 28 -4.682 1.329 -1.901 1.00 61.12 O ATOM 416 CB THR A 28 -5.123 -1.395 -2.982 1.00 24.01 C ATOM 417 OG1 THR A 28 -4.626 -2.727 -3.234 1.00 75.20 O ATOM 418 CG2 THR A 28 -6.474 -1.231 -3.669 1.00 54.33 C ATOM 0 H THR A 28 -2.766 -0.172 -1.956 1.00 14.00 H new ATOM 0 HA THR A 28 -4.046 -0.445 -4.577 1.00 35.42 H new ATOM 0 HB THR A 28 -5.247 -1.245 -1.910 1.00 24.01 H new ATOM 0 HG1 THR A 28 -5.272 -3.385 -2.904 1.00 75.20 H new ATOM 0 HG21 THR A 28 -7.168 -1.982 -3.292 1.00 54.33 H new ATOM 0 HG22 THR A 28 -6.869 -0.236 -3.462 1.00 54.33 H new ATOM 0 HG23 THR A 28 -6.353 -1.357 -4.745 1.00 54.33 H new ATOM 426 N ILE A 29 -4.849 1.881 -4.024 1.00 0.21 N ATOM 427 CA ILE A 29 -5.329 3.203 -3.695 1.00 53.24 C ATOM 428 C ILE A 29 -6.845 3.203 -3.754 1.00 24.03 C ATOM 429 O ILE A 29 -7.437 2.822 -4.771 1.00 41.43 O ATOM 430 CB ILE A 29 -4.750 4.296 -4.631 1.00 4.05 C ATOM 431 CG1 ILE A 29 -3.207 4.281 -4.586 1.00 1.12 C ATOM 432 CG2 ILE A 29 -5.277 5.674 -4.223 1.00 22.21 C ATOM 433 CD1 ILE A 29 -2.562 5.320 -5.477 1.00 65.52 C ATOM 0 H ILE A 29 -4.740 1.694 -5.021 1.00 0.21 H new ATOM 0 HA ILE A 29 -4.989 3.447 -2.688 1.00 53.24 H new ATOM 0 HB ILE A 29 -5.070 4.085 -5.651 1.00 4.05 H new ATOM 0 HG12 ILE A 29 -2.881 4.443 -3.559 1.00 1.12 H new ATOM 0 HG13 ILE A 29 -2.853 3.293 -4.880 1.00 1.12 H new ATOM 0 HG21 ILE A 29 -4.864 6.433 -4.887 1.00 22.21 H new ATOM 0 HG22 ILE A 29 -6.365 5.683 -4.294 1.00 22.21 H new ATOM 0 HG23 ILE A 29 -4.979 5.888 -3.197 1.00 22.21 H new ATOM 0 HD11 ILE A 29 -1.478 5.249 -5.393 1.00 65.52 H new ATOM 0 HD12 ILE A 29 -2.858 5.146 -6.512 1.00 65.52 H new ATOM 0 HD13 ILE A 29 -2.885 6.314 -5.169 1.00 65.52 H new ATOM 445 N THR A 30 -7.465 3.603 -2.687 1.00 35.25 N ATOM 446 CA THR A 30 -8.901 3.573 -2.600 1.00 64.21 C ATOM 447 C THR A 30 -9.539 4.927 -2.781 1.00 55.53 C ATOM 448 O THR A 30 -8.973 5.963 -2.416 1.00 14.43 O ATOM 449 CB THR A 30 -9.377 2.984 -1.261 1.00 41.03 C ATOM 450 OG1 THR A 30 -8.712 3.645 -0.166 1.00 20.34 O ATOM 451 CG2 THR A 30 -9.136 1.484 -1.194 1.00 71.13 C ATOM 0 H THR A 30 -6.997 3.959 -1.853 1.00 35.25 H new ATOM 0 HA THR A 30 -9.218 2.933 -3.424 1.00 64.21 H new ATOM 0 HB THR A 30 -10.451 3.152 -1.184 1.00 41.03 H new ATOM 0 HG1 THR A 30 -9.022 3.265 0.682 1.00 20.34 H new ATOM 0 HG21 THR A 30 -9.484 1.102 -0.234 1.00 71.13 H new ATOM 0 HG22 THR A 30 -9.680 0.992 -2.000 1.00 71.13 H new ATOM 0 HG23 THR A 30 -8.070 1.282 -1.300 1.00 71.13 H new ATOM 511 N ARG A 35 -9.084 9.174 -0.335 1.00 33.44 N ATOM 512 CA ARG A 35 -8.006 8.562 -1.107 1.00 11.51 C ATOM 513 C ARG A 35 -6.910 8.105 -0.191 1.00 30.31 C ATOM 514 O ARG A 35 -6.190 8.917 0.385 1.00 64.35 O ATOM 515 CB ARG A 35 -7.422 9.478 -2.212 1.00 23.30 C ATOM 516 CG ARG A 35 -8.242 9.597 -3.493 1.00 43.10 C ATOM 517 CD ARG A 35 -9.587 10.263 -3.309 1.00 51.24 C ATOM 518 NE ARG A 35 -10.339 10.259 -4.567 1.00 33.04 N ATOM 519 CZ ARG A 35 -11.438 10.957 -4.826 1.00 64.40 C ATOM 520 NH1 ARG A 35 -11.914 11.826 -3.943 1.00 62.54 N ATOM 521 NH2 ARG A 35 -12.059 10.781 -5.984 1.00 60.32 N ATOM 0 HA ARG A 35 -8.452 7.711 -1.621 1.00 11.51 H new ATOM 0 HB2 ARG A 35 -7.291 10.477 -1.795 1.00 23.30 H new ATOM 0 HB3 ARG A 35 -6.430 9.109 -2.473 1.00 23.30 H new ATOM 0 HG2 ARG A 35 -7.667 10.161 -4.228 1.00 43.10 H new ATOM 0 HG3 ARG A 35 -8.396 8.600 -3.906 1.00 43.10 H new ATOM 0 HD2 ARG A 35 -10.155 9.742 -2.538 1.00 51.24 H new ATOM 0 HD3 ARG A 35 -9.448 11.288 -2.965 1.00 51.24 H new ATOM 0 HE ARG A 35 -9.984 9.663 -5.315 1.00 33.04 H new ATOM 0 HH11 ARG A 35 -11.434 11.964 -3.053 1.00 62.54 H new ATOM 0 HH12 ARG A 35 -12.759 12.356 -4.154 1.00 62.54 H new ATOM 0 HH21 ARG A 35 -11.691 10.115 -6.664 1.00 60.32 H new ATOM 0 HH22 ARG A 35 -12.904 11.311 -6.195 1.00 60.32 H new ATOM 535 N ALA A 36 -6.792 6.833 -0.055 1.00 41.42 N ATOM 536 CA ALA A 36 -5.822 6.249 0.814 1.00 1.32 C ATOM 537 C ALA A 36 -5.035 5.228 0.059 1.00 72.14 C ATOM 538 O ALA A 36 -5.572 4.564 -0.834 1.00 1.54 O ATOM 539 CB ALA A 36 -6.513 5.593 1.997 1.00 24.30 C ATOM 0 H ALA A 36 -7.372 6.155 -0.549 1.00 41.42 H new ATOM 0 HA ALA A 36 -5.153 7.026 1.183 1.00 1.32 H new ATOM 0 HB1 ALA A 36 -5.766 5.150 2.655 1.00 24.30 H new ATOM 0 HB2 ALA A 36 -7.082 6.342 2.547 1.00 24.30 H new ATOM 0 HB3 ALA A 36 -7.188 4.815 1.639 1.00 24.30 H new ATOM 545 N VAL A 37 -3.780 5.115 0.367 1.00 3.43 N ATOM 546 CA VAL A 37 -2.976 4.120 -0.242 1.00 21.43 C ATOM 547 C VAL A 37 -2.860 2.991 0.750 1.00 31.13 C ATOM 548 O VAL A 37 -2.285 3.158 1.824 1.00 53.02 O ATOM 549 CB VAL A 37 -1.557 4.639 -0.554 1.00 61.11 C ATOM 550 CG1 VAL A 37 -0.794 3.623 -1.373 1.00 64.14 C ATOM 551 CG2 VAL A 37 -1.588 5.988 -1.249 1.00 44.13 C ATOM 0 H VAL A 37 -3.295 5.707 1.041 1.00 3.43 H new ATOM 0 HA VAL A 37 -3.432 3.812 -1.183 1.00 21.43 H new ATOM 0 HB VAL A 37 -1.039 4.781 0.394 1.00 61.11 H new ATOM 0 HG11 VAL A 37 0.205 4.003 -1.585 1.00 64.14 H new ATOM 0 HG12 VAL A 37 -0.716 2.690 -0.815 1.00 64.14 H new ATOM 0 HG13 VAL A 37 -1.320 3.442 -2.310 1.00 64.14 H new ATOM 0 HG21 VAL A 37 -0.569 6.317 -1.450 1.00 44.13 H new ATOM 0 HG22 VAL A 37 -2.134 5.901 -2.189 1.00 44.13 H new ATOM 0 HG23 VAL A 37 -2.084 6.716 -0.608 1.00 44.13 H new ATOM 561 N ILE A 38 -3.412 1.878 0.423 1.00 21.44 N ATOM 562 CA ILE A 38 -3.356 0.753 1.292 1.00 65.23 C ATOM 563 C ILE A 38 -2.235 -0.154 0.854 1.00 24.41 C ATOM 564 O ILE A 38 -2.281 -0.740 -0.220 1.00 43.42 O ATOM 565 CB ILE A 38 -4.700 -0.017 1.328 1.00 10.02 C ATOM 566 CG1 ILE A 38 -5.832 0.922 1.771 1.00 23.35 C ATOM 567 CG2 ILE A 38 -4.605 -1.220 2.273 1.00 4.15 C ATOM 568 CD1 ILE A 38 -7.194 0.271 1.815 1.00 44.41 C ATOM 0 H ILE A 38 -3.914 1.719 -0.451 1.00 21.44 H new ATOM 0 HA ILE A 38 -3.168 1.108 2.305 1.00 65.23 H new ATOM 0 HB ILE A 38 -4.919 -0.385 0.326 1.00 10.02 H new ATOM 0 HG12 ILE A 38 -5.597 1.315 2.760 1.00 23.35 H new ATOM 0 HG13 ILE A 38 -5.870 1.773 1.091 1.00 23.35 H new ATOM 0 HG21 ILE A 38 -5.558 -1.749 2.286 1.00 4.15 H new ATOM 0 HG22 ILE A 38 -3.821 -1.893 1.927 1.00 4.15 H new ATOM 0 HG23 ILE A 38 -4.368 -0.874 3.279 1.00 4.15 H new ATOM 0 HD11 ILE A 38 -7.936 1.001 2.137 1.00 44.41 H new ATOM 0 HD12 ILE A 38 -7.454 -0.097 0.822 1.00 44.41 H new ATOM 0 HD13 ILE A 38 -7.176 -0.562 2.518 1.00 44.41 H new ATOM 580 N PHE A 39 -1.237 -0.230 1.659 1.00 35.40 N ATOM 581 CA PHE A 39 -0.110 -1.058 1.403 1.00 61.24 C ATOM 582 C PHE A 39 -0.264 -2.346 2.085 1.00 74.11 C ATOM 583 O PHE A 39 -0.488 -2.402 3.279 1.00 11.12 O ATOM 584 CB PHE A 39 1.173 -0.419 1.874 1.00 31.55 C ATOM 585 CG PHE A 39 1.601 0.726 1.059 1.00 22.42 C ATOM 586 CD1 PHE A 39 2.133 0.504 -0.186 1.00 31.11 C ATOM 587 CD2 PHE A 39 1.487 2.014 1.520 1.00 34.44 C ATOM 588 CE1 PHE A 39 2.545 1.532 -0.965 1.00 74.14 C ATOM 589 CE2 PHE A 39 1.899 3.056 0.741 1.00 3.42 C ATOM 590 CZ PHE A 39 2.432 2.803 -0.513 1.00 30.00 C ATOM 0 H PHE A 39 -1.178 0.292 2.533 1.00 35.40 H new ATOM 0 HA PHE A 39 -0.057 -1.201 0.324 1.00 61.24 H new ATOM 0 HB2 PHE A 39 1.047 -0.091 2.906 1.00 31.55 H new ATOM 0 HB3 PHE A 39 1.963 -1.170 1.872 1.00 31.55 H new ATOM 0 HD1 PHE A 39 2.225 -0.508 -0.551 1.00 31.11 H new ATOM 0 HD2 PHE A 39 1.071 2.203 2.499 1.00 34.44 H new ATOM 0 HE1 PHE A 39 2.962 1.339 -1.942 1.00 74.14 H new ATOM 0 HE2 PHE A 39 1.810 4.071 1.099 1.00 3.42 H new ATOM 0 HZ PHE A 39 2.759 3.625 -1.133 1.00 30.00 H new ATOM 600 N ILE A 40 -0.153 -3.378 1.367 1.00 51.01 N ATOM 601 CA ILE A 40 -0.213 -4.637 1.972 1.00 53.40 C ATOM 602 C ILE A 40 1.203 -5.064 2.178 1.00 60.23 C ATOM 603 O ILE A 40 2.017 -5.018 1.237 1.00 55.53 O ATOM 604 CB ILE A 40 -0.947 -5.678 1.118 1.00 2.30 C ATOM 605 CG1 ILE A 40 -2.250 -5.091 0.550 1.00 12.24 C ATOM 606 CG2 ILE A 40 -1.265 -6.886 1.992 1.00 25.42 C ATOM 607 CD1 ILE A 40 -3.229 -4.597 1.606 1.00 11.04 C ATOM 0 H ILE A 40 -0.020 -3.380 0.356 1.00 51.01 H new ATOM 0 HA ILE A 40 -0.774 -4.567 2.904 1.00 53.40 H new ATOM 0 HB ILE A 40 -0.313 -5.973 0.282 1.00 2.30 H new ATOM 0 HG12 ILE A 40 -2.002 -4.263 -0.114 1.00 12.24 H new ATOM 0 HG13 ILE A 40 -2.742 -5.851 -0.057 1.00 12.24 H new ATOM 0 HG21 ILE A 40 -1.788 -7.637 1.399 1.00 25.42 H new ATOM 0 HG22 ILE A 40 -0.338 -7.310 2.378 1.00 25.42 H new ATOM 0 HG23 ILE A 40 -1.897 -6.577 2.824 1.00 25.42 H new ATOM 0 HD11 ILE A 40 -4.119 -4.199 1.119 1.00 11.04 H new ATOM 0 HD12 ILE A 40 -3.510 -5.425 2.257 1.00 11.04 H new ATOM 0 HD13 ILE A 40 -2.759 -3.813 2.199 1.00 11.04 H new ATOM 619 N THR A 41 1.527 -5.414 3.371 1.00 23.34 N ATOM 620 CA THR A 41 2.848 -5.825 3.654 1.00 0.43 C ATOM 621 C THR A 41 2.948 -7.331 3.392 1.00 4.44 C ATOM 622 O THR A 41 1.919 -8.012 3.304 1.00 3.13 O ATOM 623 CB THR A 41 3.261 -5.446 5.105 1.00 2.33 C ATOM 624 OG1 THR A 41 4.651 -5.703 5.308 1.00 11.30 O ATOM 625 CG2 THR A 41 2.447 -6.217 6.132 1.00 23.21 C ATOM 0 H THR A 41 0.890 -5.423 4.168 1.00 23.34 H new ATOM 0 HA THR A 41 3.550 -5.305 3.002 1.00 0.43 H new ATOM 0 HB THR A 41 3.064 -4.382 5.237 1.00 2.33 H new ATOM 0 HG1 THR A 41 5.146 -5.489 4.490 1.00 11.30 H new ATOM 0 HG21 THR A 41 2.760 -5.929 7.135 1.00 23.21 H new ATOM 0 HG22 THR A 41 1.389 -5.989 6.003 1.00 23.21 H new ATOM 0 HG23 THR A 41 2.607 -7.286 5.995 1.00 23.21 H new ATOM 633 N LYS A 42 4.158 -7.843 3.274 1.00 62.12 N ATOM 634 CA LYS A 42 4.400 -9.250 2.923 1.00 20.54 C ATOM 635 C LYS A 42 3.834 -10.244 3.952 1.00 31.45 C ATOM 636 O LYS A 42 3.678 -11.427 3.662 1.00 43.15 O ATOM 637 CB LYS A 42 5.885 -9.481 2.699 1.00 21.51 C ATOM 638 CG LYS A 42 6.456 -8.632 1.571 1.00 72.50 C ATOM 639 CD LYS A 42 7.942 -8.860 1.368 1.00 13.11 C ATOM 640 CE LYS A 42 8.746 -8.488 2.601 1.00 53.32 C ATOM 641 NZ LYS A 42 10.190 -8.640 2.376 1.00 3.44 N ATOM 0 H LYS A 42 5.011 -7.302 3.417 1.00 62.12 H new ATOM 0 HA LYS A 42 3.858 -9.444 1.997 1.00 20.54 H new ATOM 0 HB2 LYS A 42 6.424 -9.261 3.620 1.00 21.51 H new ATOM 0 HB3 LYS A 42 6.053 -10.534 2.475 1.00 21.51 H new ATOM 0 HG2 LYS A 42 5.927 -8.860 0.646 1.00 72.50 H new ATOM 0 HG3 LYS A 42 6.280 -7.579 1.788 1.00 72.50 H new ATOM 0 HD2 LYS A 42 8.118 -9.907 1.122 1.00 13.11 H new ATOM 0 HD3 LYS A 42 8.287 -8.271 0.518 1.00 13.11 H new ATOM 0 HE2 LYS A 42 8.528 -7.457 2.880 1.00 53.32 H new ATOM 0 HE3 LYS A 42 8.440 -9.116 3.438 1.00 53.32 H new ATOM 0 HZ1 LYS A 42 10.706 -8.377 3.240 1.00 3.44 H new ATOM 0 HZ2 LYS A 42 10.401 -9.629 2.134 1.00 3.44 H new ATOM 0 HZ3 LYS A 42 10.486 -8.022 1.594 1.00 3.44 H new ATOM 655 N ARG A 43 3.499 -9.751 5.132 1.00 43.21 N ATOM 656 CA ARG A 43 2.923 -10.590 6.174 1.00 0.15 C ATOM 657 C ARG A 43 1.450 -10.865 5.806 1.00 0.23 C ATOM 658 O ARG A 43 0.871 -11.853 6.214 1.00 3.31 O ATOM 659 CB ARG A 43 3.095 -9.842 7.540 1.00 74.31 C ATOM 660 CG ARG A 43 2.879 -10.611 8.884 1.00 22.34 C ATOM 661 CD ARG A 43 1.435 -10.643 9.439 1.00 64.53 C ATOM 662 NE ARG A 43 0.507 -11.504 8.720 1.00 42.11 N ATOM 663 CZ ARG A 43 -0.691 -11.905 9.169 1.00 32.34 C ATOM 664 NH1 ARG A 43 -1.086 -11.597 10.406 1.00 44.41 N ATOM 665 NH2 ARG A 43 -1.473 -12.646 8.391 1.00 15.21 N ATOM 0 H ARG A 43 3.615 -8.772 5.395 1.00 43.21 H new ATOM 0 HA ARG A 43 3.419 -11.556 6.265 1.00 0.15 H new ATOM 0 HB2 ARG A 43 4.104 -9.431 7.560 1.00 74.31 H new ATOM 0 HB3 ARG A 43 2.407 -8.997 7.536 1.00 74.31 H new ATOM 0 HG2 ARG A 43 3.214 -11.639 8.746 1.00 22.34 H new ATOM 0 HG3 ARG A 43 3.525 -10.164 9.640 1.00 22.34 H new ATOM 0 HD2 ARG A 43 1.471 -10.966 10.480 1.00 64.53 H new ATOM 0 HD3 ARG A 43 1.040 -9.627 9.434 1.00 64.53 H new ATOM 0 HE ARG A 43 0.792 -11.830 7.796 1.00 42.11 H new ATOM 0 HH11 ARG A 43 -0.475 -11.053 11.016 1.00 44.41 H new ATOM 0 HH12 ARG A 43 -1.999 -11.905 10.742 1.00 44.41 H new ATOM 0 HH21 ARG A 43 -1.161 -12.908 7.456 1.00 15.21 H new ATOM 0 HH22 ARG A 43 -2.385 -12.953 8.729 1.00 15.21 H new ATOM 679 N GLY A 44 0.901 -10.036 4.935 1.00 40.44 N ATOM 680 CA GLY A 44 -0.477 -10.196 4.517 1.00 1.13 C ATOM 681 C GLY A 44 -1.423 -9.259 5.232 1.00 25.41 C ATOM 682 O GLY A 44 -2.639 -9.371 5.094 1.00 60.33 O ATOM 0 H GLY A 44 1.388 -9.249 4.506 1.00 40.44 H new ATOM 0 HA2 GLY A 44 -0.547 -10.025 3.443 1.00 1.13 H new ATOM 0 HA3 GLY A 44 -0.788 -11.225 4.697 1.00 1.13 H new ATOM 686 N LEU A 45 -0.877 -8.345 6.005 1.00 32.41 N ATOM 687 CA LEU A 45 -1.687 -7.357 6.692 1.00 11.41 C ATOM 688 C LEU A 45 -1.686 -6.050 5.958 1.00 65.44 C ATOM 689 O LEU A 45 -0.749 -5.728 5.212 1.00 23.33 O ATOM 690 CB LEU A 45 -1.276 -7.180 8.144 1.00 74.31 C ATOM 691 CG LEU A 45 -1.492 -8.394 9.046 1.00 41.11 C ATOM 692 CD1 LEU A 45 -1.091 -8.075 10.463 1.00 71.02 C ATOM 693 CD2 LEU A 45 -2.943 -8.850 9.002 1.00 63.34 C ATOM 0 H LEU A 45 0.125 -8.264 6.175 1.00 32.41 H new ATOM 0 HA LEU A 45 -2.709 -7.736 6.701 1.00 11.41 H new ATOM 0 HB2 LEU A 45 -0.220 -6.912 8.173 1.00 74.31 H new ATOM 0 HB3 LEU A 45 -1.830 -6.338 8.559 1.00 74.31 H new ATOM 0 HG LEU A 45 -0.865 -9.206 8.677 1.00 41.11 H new ATOM 0 HD11 LEU A 45 -1.251 -8.950 11.092 1.00 71.02 H new ATOM 0 HD12 LEU A 45 -0.037 -7.797 10.489 1.00 71.02 H new ATOM 0 HD13 LEU A 45 -1.694 -7.246 10.834 1.00 71.02 H new ATOM 0 HD21 LEU A 45 -3.072 -9.715 9.652 1.00 63.34 H new ATOM 0 HD22 LEU A 45 -3.589 -8.041 9.342 1.00 63.34 H new ATOM 0 HD23 LEU A 45 -3.208 -9.121 7.980 1.00 63.34 H new ATOM 705 N LYS A 46 -2.722 -5.315 6.175 1.00 15.55 N ATOM 706 CA LYS A 46 -2.971 -4.083 5.491 1.00 32.23 C ATOM 707 C LYS A 46 -2.442 -2.915 6.269 1.00 72.15 C ATOM 708 O LYS A 46 -2.703 -2.774 7.471 1.00 22.45 O ATOM 709 CB LYS A 46 -4.458 -3.927 5.360 1.00 24.02 C ATOM 710 CG LYS A 46 -5.116 -4.992 4.551 1.00 70.30 C ATOM 711 CD LYS A 46 -6.568 -5.006 4.856 1.00 71.54 C ATOM 712 CE LYS A 46 -7.322 -5.959 3.985 1.00 33.10 C ATOM 713 NZ LYS A 46 -8.749 -6.016 4.354 1.00 70.14 N ATOM 0 H LYS A 46 -3.444 -5.558 6.853 1.00 15.55 H new ATOM 0 HA LYS A 46 -2.476 -4.106 4.520 1.00 32.23 H new ATOM 0 HB2 LYS A 46 -4.900 -3.918 6.356 1.00 24.02 H new ATOM 0 HB3 LYS A 46 -4.672 -2.959 4.908 1.00 24.02 H new ATOM 0 HG2 LYS A 46 -4.957 -4.809 3.488 1.00 70.30 H new ATOM 0 HG3 LYS A 46 -4.675 -5.963 4.777 1.00 70.30 H new ATOM 0 HD2 LYS A 46 -6.715 -5.279 5.901 1.00 71.54 H new ATOM 0 HD3 LYS A 46 -6.973 -4.002 4.728 1.00 71.54 H new ATOM 0 HE2 LYS A 46 -7.227 -5.654 2.943 1.00 33.10 H new ATOM 0 HE3 LYS A 46 -6.884 -6.954 4.068 1.00 33.10 H new ATOM 0 HZ1 LYS A 46 -9.242 -6.686 3.730 1.00 70.14 H new ATOM 0 HZ2 LYS A 46 -8.840 -6.330 5.341 1.00 70.14 H new ATOM 0 HZ3 LYS A 46 -9.172 -5.072 4.251 1.00 70.14 H new ATOM 727 N VAL A 47 -1.698 -2.118 5.611 1.00 40.04 N ATOM 728 CA VAL A 47 -1.229 -0.873 6.155 1.00 32.34 C ATOM 729 C VAL A 47 -1.909 0.241 5.370 1.00 31.50 C ATOM 730 O VAL A 47 -2.100 0.110 4.178 1.00 1.51 O ATOM 731 CB VAL A 47 0.322 -0.733 6.049 1.00 73.31 C ATOM 732 CG1 VAL A 47 0.803 0.572 6.677 1.00 25.10 C ATOM 733 CG2 VAL A 47 1.023 -1.924 6.689 1.00 15.15 C ATOM 0 H VAL A 47 -1.382 -2.300 4.659 1.00 40.04 H new ATOM 0 HA VAL A 47 -1.473 -0.823 7.216 1.00 32.34 H new ATOM 0 HB VAL A 47 0.579 -0.714 4.990 1.00 73.31 H new ATOM 0 HG11 VAL A 47 1.887 0.641 6.588 1.00 25.10 H new ATOM 0 HG12 VAL A 47 0.342 1.415 6.162 1.00 25.10 H new ATOM 0 HG13 VAL A 47 0.524 0.594 7.730 1.00 25.10 H new ATOM 0 HG21 VAL A 47 2.102 -1.801 6.601 1.00 15.15 H new ATOM 0 HG22 VAL A 47 0.749 -1.984 7.742 1.00 15.15 H new ATOM 0 HG23 VAL A 47 0.720 -2.840 6.182 1.00 15.15 H new ATOM 743 N CYS A 48 -2.276 1.310 6.004 1.00 63.45 N ATOM 744 CA CYS A 48 -2.982 2.353 5.300 1.00 62.30 C ATOM 745 C CYS A 48 -2.214 3.642 5.436 1.00 44.01 C ATOM 746 O CYS A 48 -1.926 4.095 6.547 1.00 53.34 O ATOM 747 CB CYS A 48 -4.361 2.491 5.906 1.00 52.24 C ATOM 748 SG CYS A 48 -5.251 0.907 6.005 1.00 24.43 S ATOM 0 H CYS A 48 -2.105 1.490 6.993 1.00 63.45 H new ATOM 0 HA CYS A 48 -3.076 2.111 4.241 1.00 62.30 H new ATOM 0 HB2 CYS A 48 -4.272 2.916 6.906 1.00 52.24 H new ATOM 0 HB3 CYS A 48 -4.945 3.194 5.312 1.00 52.24 H new ATOM 0 HG CYS A 48 -6.422 1.100 6.535 1.00 24.43 H new ATOM 753 N ALA A 49 -1.917 4.249 4.319 1.00 32.00 N ATOM 754 CA ALA A 49 -1.047 5.385 4.287 1.00 0.14 C ATOM 755 C ALA A 49 -1.611 6.522 3.448 1.00 14.15 C ATOM 756 O ALA A 49 -2.387 6.299 2.507 1.00 73.55 O ATOM 757 CB ALA A 49 0.291 4.945 3.764 1.00 51.51 C ATOM 0 H ALA A 49 -2.274 3.967 3.406 1.00 32.00 H new ATOM 0 HA ALA A 49 -0.945 5.776 5.299 1.00 0.14 H new ATOM 0 HB1 ALA A 49 0.968 5.799 3.733 1.00 51.51 H new ATOM 0 HB2 ALA A 49 0.704 4.178 4.420 1.00 51.51 H new ATOM 0 HB3 ALA A 49 0.173 4.538 2.760 1.00 51.51 H new ATOM 763 N ASP A 50 -1.234 7.731 3.809 1.00 14.22 N ATOM 764 CA ASP A 50 -1.696 8.951 3.149 1.00 72.53 C ATOM 765 C ASP A 50 -0.931 9.170 1.837 1.00 41.12 C ATOM 766 O ASP A 50 0.290 9.174 1.828 1.00 34.54 O ATOM 767 CB ASP A 50 -1.483 10.148 4.078 1.00 32.12 C ATOM 768 CG ASP A 50 -2.023 11.441 3.515 1.00 22.01 C ATOM 769 OD1 ASP A 50 -3.200 11.766 3.770 1.00 35.34 O ATOM 770 OD2 ASP A 50 -1.277 12.157 2.830 1.00 61.10 O ATOM 0 H ASP A 50 -0.589 7.904 4.580 1.00 14.22 H new ATOM 0 HA ASP A 50 -2.757 8.850 2.922 1.00 72.53 H new ATOM 0 HB2 ASP A 50 -1.964 9.947 5.035 1.00 32.12 H new ATOM 0 HB3 ASP A 50 -0.417 10.262 4.275 1.00 32.12 H new ATOM 775 N PRO A 51 -1.644 9.395 0.726 1.00 10.04 N ATOM 776 CA PRO A 51 -1.030 9.528 -0.620 1.00 13.43 C ATOM 777 C PRO A 51 -0.197 10.812 -0.808 1.00 20.33 C ATOM 778 O PRO A 51 0.496 10.961 -1.809 1.00 3.53 O ATOM 779 CB PRO A 51 -2.252 9.562 -1.549 1.00 34.21 C ATOM 780 CG PRO A 51 -3.339 10.119 -0.701 1.00 51.51 C ATOM 781 CD PRO A 51 -3.110 9.549 0.669 1.00 34.31 C ATOM 0 HA PRO A 51 -0.323 8.720 -0.809 1.00 13.43 H new ATOM 0 HB2 PRO A 51 -2.070 10.186 -2.424 1.00 34.21 H new ATOM 0 HB3 PRO A 51 -2.502 8.566 -1.914 1.00 34.21 H new ATOM 0 HG2 PRO A 51 -3.304 11.208 -0.684 1.00 51.51 H new ATOM 0 HG3 PRO A 51 -4.320 9.837 -1.085 1.00 51.51 H new ATOM 0 HD2 PRO A 51 -3.476 10.216 1.450 1.00 34.31 H new ATOM 0 HD3 PRO A 51 -3.621 8.595 0.799 1.00 34.31 H new ATOM 789 N GLN A 52 -0.273 11.731 0.139 1.00 3.30 N ATOM 790 CA GLN A 52 0.466 12.978 0.032 1.00 12.31 C ATOM 791 C GLN A 52 1.824 12.831 0.720 1.00 63.11 C ATOM 792 O GLN A 52 2.743 13.636 0.506 1.00 45.53 O ATOM 793 CB GLN A 52 -0.330 14.123 0.676 1.00 75.11 C ATOM 794 CG GLN A 52 -1.742 14.302 0.115 1.00 72.42 C ATOM 795 CD GLN A 52 -1.777 14.738 -1.336 1.00 72.21 C ATOM 796 OE1 GLN A 52 -0.893 15.455 -1.814 1.00 45.21 O ATOM 797 NE2 GLN A 52 -2.785 14.316 -2.048 1.00 31.31 N ATOM 0 H GLN A 52 -0.835 11.639 0.985 1.00 3.30 H new ATOM 0 HA GLN A 52 0.621 13.211 -1.021 1.00 12.31 H new ATOM 0 HB2 GLN A 52 -0.398 13.944 1.749 1.00 75.11 H new ATOM 0 HB3 GLN A 52 0.222 15.053 0.543 1.00 75.11 H new ATOM 0 HG2 GLN A 52 -2.284 13.361 0.214 1.00 72.42 H new ATOM 0 HG3 GLN A 52 -2.271 15.040 0.718 1.00 72.42 H new ATOM 0 HE21 GLN A 52 -3.498 13.725 -1.622 1.00 31.31 H new ATOM 0 HE22 GLN A 52 -2.860 14.577 -3.031 1.00 31.31 H new ATOM 806 N ALA A 53 1.946 11.790 1.539 1.00 44.35 N ATOM 807 CA ALA A 53 3.166 11.517 2.285 1.00 65.00 C ATOM 808 C ALA A 53 4.293 11.127 1.358 1.00 2.01 C ATOM 809 O ALA A 53 4.118 10.303 0.449 1.00 35.23 O ATOM 810 CB ALA A 53 2.921 10.437 3.318 1.00 31.01 C ATOM 0 H ALA A 53 1.201 11.113 1.703 1.00 44.35 H new ATOM 0 HA ALA A 53 3.461 12.430 2.802 1.00 65.00 H new ATOM 0 HB1 ALA A 53 3.842 10.244 3.868 1.00 31.01 H new ATOM 0 HB2 ALA A 53 2.147 10.766 4.011 1.00 31.01 H new ATOM 0 HB3 ALA A 53 2.598 9.523 2.819 1.00 31.01 H new ATOM 816 N THR A 54 5.448 11.705 1.593 1.00 42.01 N ATOM 817 CA THR A 54 6.606 11.486 0.767 1.00 55.14 C ATOM 818 C THR A 54 7.073 10.029 0.830 1.00 15.20 C ATOM 819 O THR A 54 7.512 9.471 -0.174 1.00 1.04 O ATOM 820 CB THR A 54 7.743 12.434 1.185 1.00 71.12 C ATOM 821 OG1 THR A 54 7.263 13.791 1.137 1.00 73.34 O ATOM 822 CG2 THR A 54 8.935 12.299 0.261 1.00 44.30 C ATOM 0 H THR A 54 5.609 12.346 2.370 1.00 42.01 H new ATOM 0 HA THR A 54 6.327 11.699 -0.265 1.00 55.14 H new ATOM 0 HB THR A 54 8.058 12.173 2.195 1.00 71.12 H new ATOM 0 HG1 THR A 54 7.981 14.402 1.404 1.00 73.34 H new ATOM 0 HG21 THR A 54 9.723 12.981 0.581 1.00 44.30 H new ATOM 0 HG22 THR A 54 9.307 11.275 0.294 1.00 44.30 H new ATOM 0 HG23 THR A 54 8.635 12.544 -0.758 1.00 44.30 H new ATOM 830 N TRP A 55 6.930 9.399 1.996 1.00 12.43 N ATOM 831 CA TRP A 55 7.380 8.005 2.132 1.00 52.10 C ATOM 832 C TRP A 55 6.450 7.086 1.358 1.00 45.33 C ATOM 833 O TRP A 55 6.850 6.034 0.852 1.00 4.35 O ATOM 834 CB TRP A 55 7.483 7.565 3.600 1.00 11.54 C ATOM 835 CG TRP A 55 6.181 7.437 4.329 1.00 73.40 C ATOM 836 CD1 TRP A 55 5.499 8.414 4.938 1.00 13.34 C ATOM 837 CD2 TRP A 55 5.423 6.247 4.525 1.00 61.24 C ATOM 838 NE1 TRP A 55 4.375 7.926 5.518 1.00 30.03 N ATOM 839 CE2 TRP A 55 4.296 6.599 5.274 1.00 1.40 C ATOM 840 CE3 TRP A 55 5.583 4.930 4.142 1.00 4.11 C ATOM 841 CZ2 TRP A 55 3.340 5.683 5.652 1.00 22.15 C ATOM 842 CZ3 TRP A 55 4.630 4.025 4.509 1.00 20.41 C ATOM 843 CH2 TRP A 55 3.520 4.395 5.255 1.00 64.53 C ATOM 0 H TRP A 55 6.522 9.810 2.836 1.00 12.43 H new ATOM 0 HA TRP A 55 8.385 7.939 1.714 1.00 52.10 H new ATOM 0 HB2 TRP A 55 7.996 6.604 3.638 1.00 11.54 H new ATOM 0 HB3 TRP A 55 8.108 8.281 4.133 1.00 11.54 H new ATOM 0 HD1 TRP A 55 5.803 9.450 4.964 1.00 13.34 H new ATOM 0 HE1 TRP A 55 3.699 8.472 6.052 1.00 30.03 H new ATOM 0 HE3 TRP A 55 6.443 4.623 3.565 1.00 4.11 H new ATOM 0 HZ2 TRP A 55 2.482 5.976 6.240 1.00 22.15 H new ATOM 0 HZ3 TRP A 55 4.743 2.993 4.211 1.00 20.41 H new ATOM 0 HH2 TRP A 55 2.788 3.648 5.524 1.00 64.53 H new ATOM 854 N VAL A 56 5.210 7.506 1.261 1.00 2.02 N ATOM 855 CA VAL A 56 4.215 6.788 0.527 1.00 40.24 C ATOM 856 C VAL A 56 4.498 6.918 -0.922 1.00 64.24 C ATOM 857 O VAL A 56 4.509 5.931 -1.636 1.00 24.22 O ATOM 858 CB VAL A 56 2.804 7.294 0.856 1.00 30.44 C ATOM 859 CG1 VAL A 56 1.753 6.668 -0.044 1.00 3.30 C ATOM 860 CG2 VAL A 56 2.495 6.996 2.290 1.00 21.04 C ATOM 0 H VAL A 56 4.869 8.363 1.696 1.00 2.02 H new ATOM 0 HA VAL A 56 4.252 5.737 0.813 1.00 40.24 H new ATOM 0 HB VAL A 56 2.780 8.370 0.683 1.00 30.44 H new ATOM 0 HG11 VAL A 56 0.769 7.054 0.223 1.00 3.30 H new ATOM 0 HG12 VAL A 56 1.970 6.915 -1.083 1.00 3.30 H new ATOM 0 HG13 VAL A 56 1.765 5.585 0.082 1.00 3.30 H new ATOM 0 HG21 VAL A 56 1.493 7.354 2.528 1.00 21.04 H new ATOM 0 HG22 VAL A 56 2.545 5.920 2.457 1.00 21.04 H new ATOM 0 HG23 VAL A 56 3.221 7.497 2.930 1.00 21.04 H new ATOM 870 N ARG A 57 4.766 8.133 -1.349 1.00 22.31 N ATOM 871 CA ARG A 57 5.124 8.390 -2.722 1.00 71.34 C ATOM 872 C ARG A 57 6.365 7.656 -3.113 1.00 24.41 C ATOM 873 O ARG A 57 6.503 7.229 -4.233 1.00 40.13 O ATOM 874 CB ARG A 57 5.227 9.869 -2.998 1.00 43.12 C ATOM 875 CG ARG A 57 3.884 10.513 -2.944 1.00 61.14 C ATOM 876 CD ARG A 57 3.928 11.980 -3.254 1.00 42.01 C ATOM 877 NE ARG A 57 2.577 12.498 -3.364 1.00 32.10 N ATOM 878 CZ ARG A 57 2.202 13.752 -3.178 1.00 12.32 C ATOM 879 NH1 ARG A 57 3.061 14.659 -2.709 1.00 61.02 N ATOM 880 NH2 ARG A 57 0.953 14.092 -3.423 1.00 10.41 N ATOM 0 H ARG A 57 4.742 8.963 -0.757 1.00 22.31 H new ATOM 0 HA ARG A 57 4.320 8.005 -3.349 1.00 71.34 H new ATOM 0 HB2 ARG A 57 5.888 10.335 -2.267 1.00 43.12 H new ATOM 0 HB3 ARG A 57 5.673 10.030 -3.979 1.00 43.12 H new ATOM 0 HG2 ARG A 57 3.220 10.017 -3.652 1.00 61.14 H new ATOM 0 HG3 ARG A 57 3.457 10.369 -1.951 1.00 61.14 H new ATOM 0 HD2 ARG A 57 4.469 12.511 -2.470 1.00 42.01 H new ATOM 0 HD3 ARG A 57 4.469 12.149 -4.185 1.00 42.01 H new ATOM 0 HE ARG A 57 1.846 11.830 -3.608 1.00 32.10 H new ATOM 0 HH11 ARG A 57 4.020 14.388 -2.490 1.00 61.02 H new ATOM 0 HH12 ARG A 57 2.759 15.623 -2.570 1.00 61.02 H new ATOM 0 HH21 ARG A 57 0.289 13.391 -3.752 1.00 10.41 H new ATOM 0 HH22 ARG A 57 0.650 15.056 -3.284 1.00 10.41 H new ATOM 894 N ASP A 58 7.243 7.486 -2.176 1.00 62.23 N ATOM 895 CA ASP A 58 8.440 6.716 -2.413 1.00 12.13 C ATOM 896 C ASP A 58 8.096 5.261 -2.724 1.00 44.42 C ATOM 897 O ASP A 58 8.562 4.723 -3.691 1.00 43.13 O ATOM 898 CB ASP A 58 9.404 6.805 -1.226 1.00 43.14 C ATOM 899 CG ASP A 58 10.661 5.975 -1.417 1.00 5.23 C ATOM 900 OD1 ASP A 58 11.536 6.366 -2.224 1.00 64.22 O ATOM 901 OD2 ASP A 58 10.797 4.915 -0.764 1.00 3.32 O ATOM 0 H ASP A 58 7.160 7.868 -1.234 1.00 62.23 H new ATOM 0 HA ASP A 58 8.942 7.142 -3.281 1.00 12.13 H new ATOM 0 HB2 ASP A 58 9.684 7.847 -1.070 1.00 43.14 H new ATOM 0 HB3 ASP A 58 8.891 6.474 -0.323 1.00 43.14 H new ATOM 906 N CYS A 59 7.211 4.665 -1.952 1.00 71.41 N ATOM 907 CA CYS A 59 6.868 3.258 -2.144 1.00 62.40 C ATOM 908 C CYS A 59 5.820 3.014 -3.209 1.00 64.22 C ATOM 909 O CYS A 59 5.984 2.121 -4.051 1.00 42.54 O ATOM 910 CB CYS A 59 6.416 2.639 -0.863 1.00 22.43 C ATOM 911 SG CYS A 59 7.687 2.588 0.411 1.00 12.12 S ATOM 0 H CYS A 59 6.715 5.124 -1.188 1.00 71.41 H new ATOM 0 HA CYS A 59 7.789 2.789 -2.491 1.00 62.40 H new ATOM 0 HB2 CYS A 59 5.558 3.195 -0.485 1.00 22.43 H new ATOM 0 HB3 CYS A 59 6.074 1.623 -1.062 1.00 22.43 H new ATOM 916 N VAL A 60 4.753 3.804 -3.192 1.00 44.42 N ATOM 917 CA VAL A 60 3.647 3.630 -4.120 1.00 75.31 C ATOM 918 C VAL A 60 4.169 3.863 -5.544 1.00 12.25 C ATOM 919 O VAL A 60 3.672 3.302 -6.507 1.00 34.30 O ATOM 920 CB VAL A 60 2.442 4.605 -3.794 1.00 21.04 C ATOM 921 CG1 VAL A 60 2.723 5.999 -4.224 1.00 61.15 C ATOM 922 CG2 VAL A 60 1.158 4.146 -4.408 1.00 23.41 C ATOM 0 H VAL A 60 4.632 4.578 -2.538 1.00 44.42 H new ATOM 0 HA VAL A 60 3.258 2.616 -4.024 1.00 75.31 H new ATOM 0 HB VAL A 60 2.333 4.586 -2.710 1.00 21.04 H new ATOM 0 HG11 VAL A 60 1.871 6.633 -3.981 1.00 61.15 H new ATOM 0 HG12 VAL A 60 3.609 6.368 -3.707 1.00 61.15 H new ATOM 0 HG13 VAL A 60 2.896 6.020 -5.300 1.00 61.15 H new ATOM 0 HG21 VAL A 60 0.363 4.847 -4.156 1.00 23.41 H new ATOM 0 HG22 VAL A 60 1.269 4.098 -5.491 1.00 23.41 H new ATOM 0 HG23 VAL A 60 0.905 3.157 -4.025 1.00 23.41 H new ATOM 932 N ARG A 61 5.217 4.666 -5.647 1.00 73.24 N ATOM 933 CA ARG A 61 5.783 4.974 -6.951 1.00 55.22 C ATOM 934 C ARG A 61 6.949 4.051 -7.276 1.00 75.42 C ATOM 935 O ARG A 61 7.196 3.773 -8.447 1.00 1.22 O ATOM 936 CB ARG A 61 6.150 6.452 -7.116 1.00 34.41 C ATOM 937 CG ARG A 61 4.970 7.418 -6.918 1.00 40.43 C ATOM 938 CD ARG A 61 3.834 7.190 -7.923 1.00 1.13 C ATOM 939 NE ARG A 61 4.232 7.491 -9.304 1.00 62.52 N ATOM 940 CZ ARG A 61 3.386 7.572 -10.350 1.00 74.43 C ATOM 941 NH1 ARG A 61 2.094 7.328 -10.198 1.00 63.42 N ATOM 942 NH2 ARG A 61 3.846 7.907 -11.540 1.00 71.42 N ATOM 0 H ARG A 61 5.686 5.110 -4.858 1.00 73.24 H new ATOM 0 HA ARG A 61 4.998 4.787 -7.684 1.00 55.22 H new ATOM 0 HB2 ARG A 61 6.934 6.702 -6.402 1.00 34.41 H new ATOM 0 HB3 ARG A 61 6.566 6.603 -8.112 1.00 34.41 H new ATOM 0 HG2 ARG A 61 4.581 7.305 -5.906 1.00 40.43 H new ATOM 0 HG3 ARG A 61 5.328 8.444 -7.009 1.00 40.43 H new ATOM 0 HD2 ARG A 61 3.503 6.153 -7.862 1.00 1.13 H new ATOM 0 HD3 ARG A 61 2.982 7.813 -7.650 1.00 1.13 H new ATOM 0 HE ARG A 61 5.223 7.651 -9.485 1.00 62.52 H new ATOM 0 HH11 ARG A 61 1.727 7.075 -9.280 1.00 63.42 H new ATOM 0 HH12 ARG A 61 1.465 7.393 -10.998 1.00 63.42 H new ATOM 0 HH21 ARG A 61 4.839 8.104 -11.666 1.00 71.42 H new ATOM 0 HH22 ARG A 61 3.209 7.969 -12.334 1.00 71.42 H new ATOM 956 N SER A 62 7.666 3.563 -6.246 1.00 2.33 N ATOM 957 CA SER A 62 8.699 2.548 -6.470 1.00 3.43 C ATOM 958 C SER A 62 8.071 1.269 -7.004 1.00 11.12 C ATOM 959 O SER A 62 8.568 0.682 -7.953 1.00 4.25 O ATOM 960 CB SER A 62 9.547 2.273 -5.203 1.00 35.02 C ATOM 961 OG SER A 62 10.377 3.381 -4.891 1.00 75.03 O ATOM 0 H SER A 62 7.550 3.850 -5.274 1.00 2.33 H new ATOM 0 HA SER A 62 9.387 2.941 -7.218 1.00 3.43 H new ATOM 0 HB2 SER A 62 8.889 2.060 -4.361 1.00 35.02 H new ATOM 0 HB3 SER A 62 10.162 1.387 -5.359 1.00 35.02 H new ATOM 0 HG SER A 62 9.879 4.017 -4.337 1.00 75.03 H new ATOM 967 N MET A 63 6.945 0.872 -6.422 1.00 13.11 N ATOM 968 CA MET A 63 6.219 -0.312 -6.895 1.00 74.12 C ATOM 969 C MET A 63 5.657 -0.088 -8.284 1.00 12.51 C ATOM 970 O MET A 63 5.599 -1.003 -9.099 1.00 34.12 O ATOM 971 CB MET A 63 5.120 -0.735 -5.913 1.00 72.44 C ATOM 972 CG MET A 63 5.653 -1.363 -4.647 1.00 2.03 C ATOM 973 SD MET A 63 6.485 -2.921 -4.995 1.00 23.33 S ATOM 974 CE MET A 63 7.112 -3.343 -3.378 1.00 4.44 C ATOM 0 H MET A 63 6.514 1.345 -5.628 1.00 13.11 H new ATOM 0 HA MET A 63 6.935 -1.132 -6.951 1.00 74.12 H new ATOM 0 HB2 MET A 63 4.521 0.138 -5.652 1.00 72.44 H new ATOM 0 HB3 MET A 63 4.454 -1.442 -6.408 1.00 72.44 H new ATOM 0 HG2 MET A 63 6.347 -0.677 -4.162 1.00 2.03 H new ATOM 0 HG3 MET A 63 4.833 -1.533 -3.949 1.00 2.03 H new ATOM 0 HE1 MET A 63 8.003 -3.963 -3.483 1.00 4.44 H new ATOM 0 HE2 MET A 63 7.366 -2.431 -2.837 1.00 4.44 H new ATOM 0 HE3 MET A 63 6.351 -3.893 -2.825 1.00 4.44 H new ATOM 984 N ASP A 64 5.263 1.137 -8.546 1.00 43.23 N ATOM 985 CA ASP A 64 4.770 1.546 -9.857 1.00 42.43 C ATOM 986 C ASP A 64 5.905 1.443 -10.885 1.00 44.55 C ATOM 987 O ASP A 64 5.725 0.915 -11.981 1.00 11.15 O ATOM 988 CB ASP A 64 4.259 2.993 -9.768 1.00 71.13 C ATOM 989 CG ASP A 64 3.724 3.547 -11.069 1.00 14.15 C ATOM 990 OD1 ASP A 64 4.516 4.090 -11.861 1.00 62.31 O ATOM 991 OD2 ASP A 64 2.499 3.479 -11.296 1.00 51.40 O ATOM 0 H ASP A 64 5.273 1.888 -7.856 1.00 43.23 H new ATOM 0 HA ASP A 64 3.954 0.895 -10.171 1.00 42.43 H new ATOM 0 HB2 ASP A 64 3.472 3.042 -9.015 1.00 71.13 H new ATOM 0 HB3 ASP A 64 5.071 3.632 -9.422 1.00 71.13 H new ATOM 996 N ARG A 65 7.073 1.910 -10.482 1.00 34.10 N ATOM 997 CA ARG A 65 8.271 1.931 -11.317 1.00 63.31 C ATOM 998 C ARG A 65 8.826 0.523 -11.565 1.00 44.20 C ATOM 999 O ARG A 65 9.141 0.172 -12.699 1.00 14.54 O ATOM 1000 CB ARG A 65 9.347 2.816 -10.659 1.00 21.21 C ATOM 1001 CG ARG A 65 10.663 2.898 -11.420 1.00 64.44 C ATOM 1002 CD ARG A 65 11.664 3.796 -10.706 1.00 45.12 C ATOM 1003 NE ARG A 65 11.997 3.313 -9.353 1.00 55.51 N ATOM 1004 CZ ARG A 65 12.718 4.002 -8.447 1.00 3.03 C ATOM 1005 NH1 ARG A 65 13.169 5.222 -8.729 1.00 51.35 N ATOM 1006 NH2 ARG A 65 12.980 3.471 -7.262 1.00 53.42 N ATOM 0 H ARG A 65 7.223 2.293 -9.549 1.00 34.10 H new ATOM 0 HA ARG A 65 7.993 2.346 -12.286 1.00 63.31 H new ATOM 0 HB2 ARG A 65 8.947 3.824 -10.544 1.00 21.21 H new ATOM 0 HB3 ARG A 65 9.547 2.436 -9.657 1.00 21.21 H new ATOM 0 HG2 ARG A 65 11.083 1.899 -11.531 1.00 64.44 H new ATOM 0 HG3 ARG A 65 10.481 3.281 -12.424 1.00 64.44 H new ATOM 0 HD2 ARG A 65 12.576 3.860 -11.299 1.00 45.12 H new ATOM 0 HD3 ARG A 65 11.257 4.805 -10.637 1.00 45.12 H new ATOM 0 HE ARG A 65 11.657 2.390 -9.083 1.00 55.51 H new ATOM 0 HH11 ARG A 65 12.970 5.642 -9.637 1.00 51.35 H new ATOM 0 HH12 ARG A 65 13.714 5.737 -8.037 1.00 51.35 H new ATOM 0 HH21 ARG A 65 12.636 2.538 -7.034 1.00 53.42 H new ATOM 0 HH22 ARG A 65 13.526 3.995 -6.578 1.00 53.42 H new