USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot 151:sc= -1.2 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 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 -53:sc= 1.08 USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.00671 USER MOD Single : A 42 LYS NZ :NH3+ -153:sc= 0.0719 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 32:sc=-0.00392 USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 98:sc= 1.23 USER MOD Single : A 63 MET CE :methyl -162:sc= -0.11 (180deg=-0.682) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.813 7.105 7.460 1.00 12.31 N ATOM 171 CA LEU A 14 -4.449 6.903 7.125 1.00 3.23 C ATOM 172 C LEU A 14 -3.689 6.546 8.418 1.00 73.01 C ATOM 173 O LEU A 14 -4.319 6.321 9.460 1.00 51.35 O ATOM 174 CB LEU A 14 -3.909 8.216 6.558 1.00 73.25 C ATOM 175 CG LEU A 14 -4.732 8.896 5.429 1.00 62.11 C ATOM 176 CD1 LEU A 14 -5.078 7.949 4.300 1.00 41.14 C ATOM 177 CD2 LEU A 14 -5.966 9.650 5.930 1.00 43.21 C ATOM 0 HA LEU A 14 -4.329 6.103 6.394 1.00 3.23 H new ATOM 0 HB2 LEU A 14 -3.814 8.925 7.380 1.00 73.25 H new ATOM 0 HB3 LEU A 14 -2.904 8.032 6.179 1.00 73.25 H new ATOM 0 HG LEU A 14 -4.062 9.653 5.021 1.00 62.11 H new ATOM 0 HD11 LEU A 14 -5.653 8.481 3.542 1.00 41.14 H new ATOM 0 HD12 LEU A 14 -4.161 7.563 3.855 1.00 41.14 H new ATOM 0 HD13 LEU A 14 -5.670 7.120 4.689 1.00 41.14 H new ATOM 0 HD21 LEU A 14 -6.488 10.097 5.084 1.00 43.21 H new ATOM 0 HD22 LEU A 14 -6.633 8.957 6.442 1.00 43.21 H new ATOM 0 HD23 LEU A 14 -5.657 10.434 6.621 1.00 43.21 H new ATOM 189 N THR A 15 -2.363 6.493 8.364 1.00 42.22 N ATOM 190 CA THR A 15 -1.577 6.216 9.552 1.00 53.43 C ATOM 191 C THR A 15 -0.377 7.169 9.598 1.00 0.44 C ATOM 192 O THR A 15 0.007 7.751 8.563 1.00 13.12 O ATOM 193 CB THR A 15 -1.068 4.729 9.603 1.00 63.32 C ATOM 194 OG1 THR A 15 -0.580 4.422 10.920 1.00 13.21 O ATOM 195 CG2 THR A 15 0.083 4.505 8.616 1.00 73.00 C ATOM 0 H THR A 15 -1.816 6.638 7.515 1.00 42.22 H new ATOM 0 HA THR A 15 -2.223 6.368 10.417 1.00 53.43 H new ATOM 0 HB THR A 15 -1.909 4.087 9.340 1.00 63.32 H new ATOM 0 HG1 THR A 15 -0.701 3.466 11.099 1.00 13.21 H new ATOM 0 HG21 THR A 15 0.415 3.468 8.673 1.00 73.00 H new ATOM 0 HG22 THR A 15 -0.258 4.722 7.604 1.00 73.00 H new ATOM 0 HG23 THR A 15 0.912 5.166 8.868 1.00 73.00 H new ATOM 203 N THR A 16 0.195 7.340 10.771 1.00 21.53 N ATOM 204 CA THR A 16 1.357 8.176 10.923 1.00 20.12 C ATOM 205 C THR A 16 2.637 7.331 11.037 1.00 30.23 C ATOM 206 O THR A 16 3.743 7.868 11.200 1.00 11.13 O ATOM 207 CB THR A 16 1.222 9.106 12.149 1.00 20.14 C ATOM 208 OG1 THR A 16 0.995 8.327 13.332 1.00 52.02 O ATOM 209 CG2 THR A 16 0.080 10.093 11.961 1.00 74.34 C ATOM 0 H THR A 16 -0.131 6.907 11.635 1.00 21.53 H new ATOM 0 HA THR A 16 1.430 8.795 10.029 1.00 20.12 H new ATOM 0 HB THR A 16 2.151 9.667 12.254 1.00 20.14 H new ATOM 0 HG1 THR A 16 0.912 8.923 14.105 1.00 52.02 H new ATOM 0 HG21 THR A 16 0.007 10.736 12.838 1.00 74.34 H new ATOM 0 HG22 THR A 16 0.269 10.704 11.078 1.00 74.34 H new ATOM 0 HG23 THR A 16 -0.855 9.548 11.832 1.00 74.34 H new ATOM 217 N GLN A 17 2.497 6.015 10.960 1.00 62.41 N ATOM 218 CA GLN A 17 3.655 5.144 11.023 1.00 3.34 C ATOM 219 C GLN A 17 4.117 4.814 9.622 1.00 35.12 C ATOM 220 O GLN A 17 3.311 4.640 8.725 1.00 20.04 O ATOM 221 CB GLN A 17 3.388 3.855 11.821 1.00 71.43 C ATOM 222 CG GLN A 17 2.334 2.936 11.222 1.00 71.31 C ATOM 223 CD GLN A 17 2.143 1.668 12.024 1.00 61.43 C ATOM 224 OE1 GLN A 17 1.318 1.616 12.938 1.00 31.21 O ATOM 225 NE2 GLN A 17 2.884 0.641 11.696 1.00 13.32 N ATOM 0 H GLN A 17 1.603 5.535 10.855 1.00 62.41 H new ATOM 0 HA GLN A 17 4.440 5.680 11.556 1.00 3.34 H new ATOM 0 HB2 GLN A 17 4.322 3.301 11.912 1.00 71.43 H new ATOM 0 HB3 GLN A 17 3.080 4.127 12.830 1.00 71.43 H new ATOM 0 HG2 GLN A 17 1.385 3.469 11.161 1.00 71.31 H new ATOM 0 HG3 GLN A 17 2.620 2.677 10.203 1.00 71.31 H new ATOM 0 HE21 GLN A 17 3.557 0.720 10.934 1.00 13.32 H new ATOM 0 HE22 GLN A 17 2.789 -0.239 12.203 1.00 13.32 H new ATOM 234 N ARG A 18 5.397 4.753 9.444 1.00 43.55 N ATOM 235 CA ARG A 18 5.970 4.457 8.166 1.00 41.03 C ATOM 236 C ARG A 18 6.456 3.021 8.157 1.00 23.55 C ATOM 237 O ARG A 18 6.715 2.449 9.229 1.00 52.21 O ATOM 238 CB ARG A 18 7.157 5.361 7.939 1.00 21.42 C ATOM 239 CG ARG A 18 6.821 6.824 8.040 1.00 1.30 C ATOM 240 CD ARG A 18 7.968 7.651 7.570 1.00 11.13 C ATOM 241 NE ARG A 18 9.166 7.478 8.400 1.00 21.12 N ATOM 242 CZ ARG A 18 10.404 7.787 8.006 1.00 71.01 C ATOM 243 NH1 ARG A 18 10.604 8.333 6.815 1.00 72.35 N ATOM 244 NH2 ARG A 18 11.439 7.559 8.811 1.00 45.22 N ATOM 0 H ARG A 18 6.081 4.908 10.185 1.00 43.55 H new ATOM 0 HA ARG A 18 5.222 4.607 7.387 1.00 41.03 H new ATOM 0 HB2 ARG A 18 7.931 5.122 8.668 1.00 21.42 H new ATOM 0 HB3 ARG A 18 7.575 5.159 6.953 1.00 21.42 H new ATOM 0 HG2 ARG A 18 5.936 7.043 7.442 1.00 1.30 H new ATOM 0 HG3 ARG A 18 6.579 7.078 9.072 1.00 1.30 H new ATOM 0 HD2 ARG A 18 8.203 7.387 6.539 1.00 11.13 H new ATOM 0 HD3 ARG A 18 7.678 8.702 7.571 1.00 11.13 H new ATOM 0 HE ARG A 18 9.045 7.097 9.338 1.00 21.12 H new ATOM 0 HH11 ARG A 18 9.812 8.517 6.199 1.00 72.35 H new ATOM 0 HH12 ARG A 18 11.550 8.569 6.514 1.00 72.35 H new ATOM 0 HH21 ARG A 18 11.288 7.147 9.732 1.00 45.22 H new ATOM 0 HH22 ARG A 18 12.383 7.796 8.507 1.00 45.22 H new ATOM 258 N LEU A 19 6.575 2.423 6.995 1.00 3.44 N ATOM 259 CA LEU A 19 7.150 1.104 6.906 1.00 4.24 C ATOM 260 C LEU A 19 8.267 1.074 5.896 1.00 60.04 C ATOM 261 O LEU A 19 8.249 1.853 4.939 1.00 24.14 O ATOM 262 CB LEU A 19 6.137 -0.042 6.643 1.00 15.13 C ATOM 263 CG LEU A 19 5.290 -0.061 5.383 1.00 22.31 C ATOM 264 CD1 LEU A 19 5.056 -1.512 4.992 1.00 34.44 C ATOM 265 CD2 LEU A 19 3.941 0.539 5.684 1.00 25.21 C ATOM 0 H LEU A 19 6.283 2.826 6.105 1.00 3.44 H new ATOM 0 HA LEU A 19 7.546 0.904 7.901 1.00 4.24 H new ATOM 0 HB2 LEU A 19 6.698 -0.976 6.665 1.00 15.13 H new ATOM 0 HB3 LEU A 19 5.451 -0.063 7.490 1.00 15.13 H new ATOM 0 HG LEU A 19 5.793 0.495 4.592 1.00 22.31 H new ATOM 0 HD11 LEU A 19 4.449 -1.552 4.088 1.00 34.44 H new ATOM 0 HD12 LEU A 19 6.014 -1.998 4.807 1.00 34.44 H new ATOM 0 HD13 LEU A 19 4.537 -2.028 5.800 1.00 34.44 H new ATOM 0 HD21 LEU A 19 3.329 0.528 4.782 1.00 25.21 H new ATOM 0 HD22 LEU A 19 3.450 -0.043 6.464 1.00 25.21 H new ATOM 0 HD23 LEU A 19 4.068 1.567 6.024 1.00 25.21 H new ATOM 277 N PRO A 20 9.285 0.193 6.115 1.00 42.21 N ATOM 278 CA PRO A 20 10.408 0.035 5.187 1.00 62.25 C ATOM 279 C PRO A 20 9.888 -0.229 3.785 1.00 12.42 C ATOM 280 O PRO A 20 8.972 -1.043 3.601 1.00 4.05 O ATOM 281 CB PRO A 20 11.141 -1.204 5.715 1.00 30.24 C ATOM 282 CG PRO A 20 10.784 -1.287 7.154 1.00 34.32 C ATOM 283 CD PRO A 20 9.410 -0.700 7.289 1.00 12.33 C ATOM 0 HA PRO A 20 11.045 0.918 5.132 1.00 62.25 H new ATOM 0 HB2 PRO A 20 10.831 -2.102 5.180 1.00 30.24 H new ATOM 0 HB3 PRO A 20 12.219 -1.110 5.582 1.00 30.24 H new ATOM 0 HG2 PRO A 20 10.799 -2.321 7.498 1.00 34.32 H new ATOM 0 HG3 PRO A 20 11.502 -0.738 7.764 1.00 34.32 H new ATOM 0 HD2 PRO A 20 8.643 -1.474 7.285 1.00 12.33 H new ATOM 0 HD3 PRO A 20 9.301 -0.149 8.223 1.00 12.33 H new ATOM 291 N CYS A 21 10.474 0.413 2.799 1.00 42.01 N ATOM 292 CA CYS A 21 9.954 0.330 1.451 1.00 1.23 C ATOM 293 C CYS A 21 10.168 -1.075 0.871 1.00 54.50 C ATOM 294 O CYS A 21 9.464 -1.500 -0.041 1.00 31.32 O ATOM 295 CB CYS A 21 10.571 1.401 0.554 1.00 60.43 C ATOM 296 SG CYS A 21 9.497 1.885 -0.818 1.00 35.55 S ATOM 0 H CYS A 21 11.305 0.995 2.903 1.00 42.01 H new ATOM 0 HA CYS A 21 8.881 0.516 1.491 1.00 1.23 H new ATOM 0 HB2 CYS A 21 10.801 2.281 1.155 1.00 60.43 H new ATOM 0 HB3 CYS A 21 11.516 1.032 0.155 1.00 60.43 H new ATOM 301 N SER A 22 11.114 -1.802 1.429 1.00 52.34 N ATOM 302 CA SER A 22 11.370 -3.160 1.013 1.00 74.20 C ATOM 303 C SER A 22 10.338 -4.117 1.651 1.00 41.04 C ATOM 304 O SER A 22 10.160 -5.255 1.203 1.00 11.02 O ATOM 305 CB SER A 22 12.790 -3.547 1.387 1.00 65.03 C ATOM 306 OG SER A 22 13.731 -2.635 0.810 1.00 74.53 O ATOM 0 H SER A 22 11.721 -1.469 2.178 1.00 52.34 H new ATOM 0 HA SER A 22 11.267 -3.236 -0.069 1.00 74.20 H new ATOM 0 HB2 SER A 22 12.898 -3.551 2.472 1.00 65.03 H new ATOM 0 HB3 SER A 22 12.999 -4.560 1.042 1.00 65.03 H new ATOM 0 HG SER A 22 14.640 -2.899 1.063 1.00 74.53 H new ATOM 312 N ARG A 23 9.648 -3.630 2.687 1.00 63.34 N ATOM 313 CA ARG A 23 8.591 -4.381 3.351 1.00 1.43 C ATOM 314 C ARG A 23 7.263 -4.168 2.672 1.00 24.45 C ATOM 315 O ARG A 23 6.276 -4.815 3.013 1.00 0.20 O ATOM 316 CB ARG A 23 8.503 -4.055 4.848 1.00 73.20 C ATOM 317 CG ARG A 23 9.576 -4.724 5.687 1.00 24.14 C ATOM 318 CD ARG A 23 9.352 -6.235 5.734 1.00 44.43 C ATOM 319 NE ARG A 23 10.386 -6.939 6.489 1.00 35.52 N ATOM 320 CZ ARG A 23 10.186 -8.041 7.237 1.00 43.04 C ATOM 321 NH1 ARG A 23 8.954 -8.521 7.418 1.00 44.42 N ATOM 322 NH2 ARG A 23 11.218 -8.642 7.809 1.00 40.34 N ATOM 0 H ARG A 23 9.810 -2.705 3.085 1.00 63.34 H new ATOM 0 HA ARG A 23 8.850 -5.437 3.267 1.00 1.43 H new ATOM 0 HB2 ARG A 23 8.573 -2.975 4.979 1.00 73.20 H new ATOM 0 HB3 ARG A 23 7.524 -4.358 5.219 1.00 73.20 H new ATOM 0 HG2 ARG A 23 10.560 -4.509 5.270 1.00 24.14 H new ATOM 0 HG3 ARG A 23 9.563 -4.317 6.698 1.00 24.14 H new ATOM 0 HD2 ARG A 23 8.379 -6.439 6.182 1.00 44.43 H new ATOM 0 HD3 ARG A 23 9.323 -6.625 4.717 1.00 44.43 H new ATOM 0 HE ARG A 23 11.335 -6.566 6.446 1.00 35.52 H new ATOM 0 HH11 ARG A 23 8.156 -8.053 6.989 1.00 44.42 H new ATOM 0 HH12 ARG A 23 8.810 -9.356 7.986 1.00 44.42 H new ATOM 0 HH21 ARG A 23 12.159 -8.270 7.682 1.00 40.34 H new ATOM 0 HH22 ARG A 23 11.072 -9.477 8.376 1.00 40.34 H new ATOM 336 N ILE A 24 7.240 -3.255 1.718 1.00 73.52 N ATOM 337 CA ILE A 24 6.062 -3.025 0.919 1.00 62.44 C ATOM 338 C ILE A 24 5.908 -4.205 -0.031 1.00 2.02 C ATOM 339 O ILE A 24 6.824 -4.507 -0.802 1.00 33.23 O ATOM 340 CB ILE A 24 6.188 -1.740 0.059 1.00 51.31 C ATOM 341 CG1 ILE A 24 6.362 -0.463 0.936 1.00 30.03 C ATOM 342 CG2 ILE A 24 4.961 -1.624 -0.844 1.00 72.23 C ATOM 343 CD1 ILE A 24 5.120 0.011 1.652 1.00 4.30 C ATOM 0 H ILE A 24 8.033 -2.659 1.481 1.00 73.52 H new ATOM 0 HA ILE A 24 5.208 -2.911 1.587 1.00 62.44 H new ATOM 0 HB ILE A 24 7.087 -1.818 -0.553 1.00 51.31 H new ATOM 0 HG12 ILE A 24 7.136 -0.657 1.679 1.00 30.03 H new ATOM 0 HG13 ILE A 24 6.724 0.345 0.301 1.00 30.03 H new ATOM 0 HG21 ILE A 24 5.041 -0.723 -1.452 1.00 72.23 H new ATOM 0 HG22 ILE A 24 4.904 -2.497 -1.494 1.00 72.23 H new ATOM 0 HG23 ILE A 24 4.062 -1.569 -0.231 1.00 72.23 H new ATOM 0 HD11 ILE A 24 5.353 0.904 2.232 1.00 4.30 H new ATOM 0 HD12 ILE A 24 4.346 0.245 0.921 1.00 4.30 H new ATOM 0 HD13 ILE A 24 4.764 -0.773 2.320 1.00 4.30 H new ATOM 355 N LYS A 25 4.797 -4.872 0.043 1.00 25.43 N ATOM 356 CA LYS A 25 4.539 -5.997 -0.817 1.00 53.01 C ATOM 357 C LYS A 25 3.775 -5.492 -2.030 1.00 54.25 C ATOM 358 O LYS A 25 4.115 -5.796 -3.171 1.00 61.51 O ATOM 359 CB LYS A 25 3.723 -7.018 -0.018 1.00 45.54 C ATOM 360 CG LYS A 25 3.582 -8.445 -0.612 1.00 15.24 C ATOM 361 CD LYS A 25 2.724 -8.517 -1.875 1.00 53.13 C ATOM 362 CE LYS A 25 2.626 -9.951 -2.389 1.00 24.30 C ATOM 363 NZ LYS A 25 1.759 -10.061 -3.581 1.00 4.32 N ATOM 0 H LYS A 25 4.044 -4.657 0.696 1.00 25.43 H new ATOM 0 HA LYS A 25 5.456 -6.476 -1.161 1.00 53.01 H new ATOM 0 HB2 LYS A 25 4.173 -7.108 0.971 1.00 45.54 H new ATOM 0 HB3 LYS A 25 2.721 -6.612 0.123 1.00 45.54 H new ATOM 0 HG2 LYS A 25 4.576 -8.832 -0.839 1.00 15.24 H new ATOM 0 HG3 LYS A 25 3.150 -9.100 0.145 1.00 15.24 H new ATOM 0 HD2 LYS A 25 1.726 -8.134 -1.663 1.00 53.13 H new ATOM 0 HD3 LYS A 25 3.153 -7.879 -2.647 1.00 53.13 H new ATOM 0 HE2 LYS A 25 3.624 -10.316 -2.633 1.00 24.30 H new ATOM 0 HE3 LYS A 25 2.236 -10.592 -1.598 1.00 24.30 H new ATOM 0 HZ1 LYS A 25 1.723 -11.052 -3.894 1.00 4.32 H new ATOM 0 HZ2 LYS A 25 0.799 -9.738 -3.343 1.00 4.32 H new ATOM 0 HZ3 LYS A 25 2.144 -9.470 -4.346 1.00 4.32 H new ATOM 377 N THR A 26 2.757 -4.712 -1.765 1.00 24.33 N ATOM 378 CA THR A 26 1.941 -4.122 -2.786 1.00 22.14 C ATOM 379 C THR A 26 1.121 -3.023 -2.134 1.00 51.50 C ATOM 380 O THR A 26 1.072 -2.939 -0.902 1.00 3.12 O ATOM 381 CB THR A 26 1.000 -5.175 -3.471 1.00 63.52 C ATOM 382 OG1 THR A 26 0.325 -4.591 -4.603 1.00 23.44 O ATOM 383 CG2 THR A 26 -0.041 -5.720 -2.499 1.00 62.53 C ATOM 0 H THR A 26 2.471 -4.468 -0.817 1.00 24.33 H new ATOM 0 HA THR A 26 2.579 -3.721 -3.574 1.00 22.14 H new ATOM 0 HB THR A 26 1.632 -5.999 -3.802 1.00 63.52 H new ATOM 0 HG1 THR A 26 -0.256 -5.262 -5.019 1.00 23.44 H new ATOM 0 HG21 THR A 26 -0.673 -6.446 -3.011 1.00 62.53 H new ATOM 0 HG22 THR A 26 0.461 -6.204 -1.661 1.00 62.53 H new ATOM 0 HG23 THR A 26 -0.657 -4.901 -2.128 1.00 62.53 H new ATOM 391 N TYR A 27 0.519 -2.180 -2.920 1.00 13.25 N ATOM 392 CA TYR A 27 -0.312 -1.141 -2.383 1.00 3.40 C ATOM 393 C TYR A 27 -1.648 -1.187 -3.095 1.00 11.11 C ATOM 394 O TYR A 27 -1.768 -1.775 -4.164 1.00 73.43 O ATOM 395 CB TYR A 27 0.329 0.261 -2.546 1.00 34.43 C ATOM 396 CG TYR A 27 0.418 0.737 -3.965 1.00 1.03 C ATOM 397 CD1 TYR A 27 -0.657 1.376 -4.544 1.00 2.13 C ATOM 398 CD2 TYR A 27 1.556 0.551 -4.722 1.00 12.25 C ATOM 399 CE1 TYR A 27 -0.615 1.814 -5.821 1.00 4.14 C ATOM 400 CE2 TYR A 27 1.603 0.990 -6.026 1.00 51.04 C ATOM 401 CZ TYR A 27 0.515 1.623 -6.569 1.00 2.02 C ATOM 402 OH TYR A 27 0.555 2.047 -7.874 1.00 14.55 O ATOM 0 H TYR A 27 0.588 -2.191 -3.938 1.00 13.25 H new ATOM 0 HA TYR A 27 -0.437 -1.310 -1.313 1.00 3.40 H new ATOM 0 HB2 TYR A 27 -0.250 0.982 -1.969 1.00 34.43 H new ATOM 0 HB3 TYR A 27 1.331 0.242 -2.118 1.00 34.43 H new ATOM 0 HD1 TYR A 27 -1.554 1.530 -3.963 1.00 2.13 H new ATOM 0 HD2 TYR A 27 2.414 0.059 -4.290 1.00 12.25 H new ATOM 0 HE1 TYR A 27 -1.471 2.314 -6.251 1.00 4.14 H new ATOM 0 HE2 TYR A 27 2.493 0.836 -6.618 1.00 51.04 H new ATOM 0 HH TYR A 27 1.430 1.835 -8.260 1.00 14.55 H new ATOM 412 N THR A 28 -2.617 -0.609 -2.507 1.00 44.14 N ATOM 413 CA THR A 28 -3.916 -0.507 -3.071 1.00 71.01 C ATOM 414 C THR A 28 -4.453 0.870 -2.756 1.00 64.23 C ATOM 415 O THR A 28 -4.617 1.224 -1.593 1.00 41.54 O ATOM 416 CB THR A 28 -4.844 -1.567 -2.463 1.00 12.11 C ATOM 417 OG1 THR A 28 -4.251 -2.870 -2.637 1.00 1.22 O ATOM 418 CG2 THR A 28 -6.215 -1.545 -3.126 1.00 74.22 C ATOM 0 H THR A 28 -2.534 -0.176 -1.587 1.00 44.14 H new ATOM 0 HA THR A 28 -3.867 -0.667 -4.148 1.00 71.01 H new ATOM 0 HB THR A 28 -4.973 -1.346 -1.403 1.00 12.11 H new ATOM 0 HG1 THR A 28 -4.839 -3.551 -2.249 1.00 1.22 H new ATOM 0 HG21 THR A 28 -6.850 -2.307 -2.674 1.00 74.22 H new ATOM 0 HG22 THR A 28 -6.670 -0.564 -2.988 1.00 74.22 H new ATOM 0 HG23 THR A 28 -6.107 -1.748 -4.192 1.00 74.22 H new ATOM 426 N ILE A 29 -4.704 1.643 -3.746 1.00 52.23 N ATOM 427 CA ILE A 29 -5.248 2.948 -3.519 1.00 54.22 C ATOM 428 C ILE A 29 -6.752 2.838 -3.529 1.00 22.02 C ATOM 429 O ILE A 29 -7.339 2.325 -4.480 1.00 73.42 O ATOM 430 CB ILE A 29 -4.763 3.997 -4.562 1.00 61.13 C ATOM 431 CG1 ILE A 29 -3.221 4.129 -4.528 1.00 72.41 C ATOM 432 CG2 ILE A 29 -5.422 5.360 -4.304 1.00 44.11 C ATOM 433 CD1 ILE A 29 -2.670 5.126 -5.516 1.00 55.01 C ATOM 0 H ILE A 29 -4.545 1.404 -4.725 1.00 52.23 H new ATOM 0 HA ILE A 29 -4.894 3.307 -2.553 1.00 54.22 H new ATOM 0 HB ILE A 29 -5.057 3.652 -5.553 1.00 61.13 H new ATOM 0 HG12 ILE A 29 -2.913 4.420 -3.524 1.00 72.41 H new ATOM 0 HG13 ILE A 29 -2.778 3.153 -4.727 1.00 72.41 H new ATOM 0 HG21 ILE A 29 -5.070 6.080 -5.043 1.00 44.11 H new ATOM 0 HG22 ILE A 29 -6.505 5.261 -4.380 1.00 44.11 H new ATOM 0 HG23 ILE A 29 -5.159 5.708 -3.305 1.00 44.11 H new ATOM 0 HD11 ILE A 29 -1.584 5.161 -5.431 1.00 55.01 H new ATOM 0 HD12 ILE A 29 -2.945 4.826 -6.527 1.00 55.01 H new ATOM 0 HD13 ILE A 29 -3.082 6.113 -5.305 1.00 55.01 H new ATOM 445 N THR A 30 -7.365 3.290 -2.478 1.00 53.41 N ATOM 446 CA THR A 30 -8.777 3.187 -2.345 1.00 63.35 C ATOM 447 C THR A 30 -9.389 4.530 -2.542 1.00 45.13 C ATOM 448 O THR A 30 -9.023 5.492 -1.863 1.00 1.51 O ATOM 449 CB THR A 30 -9.203 2.568 -0.989 1.00 73.21 C ATOM 450 OG1 THR A 30 -8.588 3.272 0.115 1.00 21.33 O ATOM 451 CG2 THR A 30 -8.839 1.093 -0.924 1.00 63.42 C ATOM 0 H THR A 30 -6.896 3.740 -1.691 1.00 53.41 H new ATOM 0 HA THR A 30 -9.141 2.505 -3.114 1.00 63.35 H new ATOM 0 HB THR A 30 -10.286 2.665 -0.910 1.00 73.21 H new ATOM 0 HG1 THR A 30 -7.618 3.311 -0.021 1.00 21.33 H new ATOM 0 HG21 THR A 30 -9.149 0.684 0.038 1.00 63.42 H new ATOM 0 HG22 THR A 30 -9.346 0.557 -1.727 1.00 63.42 H new ATOM 0 HG23 THR A 30 -7.761 0.979 -1.036 1.00 63.42 H new ATOM 511 N ARG A 35 -9.169 9.169 -0.508 1.00 21.43 N ATOM 512 CA ARG A 35 -8.224 8.307 -1.163 1.00 12.21 C ATOM 513 C ARG A 35 -7.165 7.905 -0.187 1.00 33.42 C ATOM 514 O ARG A 35 -6.353 8.725 0.240 1.00 73.42 O ATOM 515 CB ARG A 35 -7.593 8.962 -2.391 1.00 72.31 C ATOM 516 CG ARG A 35 -8.582 9.304 -3.473 1.00 23.03 C ATOM 517 CD ARG A 35 -7.908 9.980 -4.662 1.00 14.12 C ATOM 518 NE ARG A 35 -7.039 9.064 -5.434 1.00 11.00 N ATOM 519 CZ ARG A 35 -5.744 9.275 -5.748 1.00 21.41 C ATOM 520 NH1 ARG A 35 -5.087 10.323 -5.263 1.00 11.15 N ATOM 521 NH2 ARG A 35 -5.112 8.416 -6.549 1.00 13.11 N ATOM 0 HA ARG A 35 -8.761 7.427 -1.516 1.00 12.21 H new ATOM 0 HB2 ARG A 35 -7.078 9.872 -2.082 1.00 72.31 H new ATOM 0 HB3 ARG A 35 -6.838 8.292 -2.801 1.00 72.31 H new ATOM 0 HG2 ARG A 35 -9.084 8.396 -3.807 1.00 23.03 H new ATOM 0 HG3 ARG A 35 -9.351 9.962 -3.068 1.00 23.03 H new ATOM 0 HD2 ARG A 35 -8.673 10.388 -5.322 1.00 14.12 H new ATOM 0 HD3 ARG A 35 -7.313 10.821 -4.305 1.00 14.12 H new ATOM 0 HE ARG A 35 -7.458 8.193 -5.759 1.00 11.00 H new ATOM 0 HH11 ARG A 35 -5.562 10.981 -4.645 1.00 11.15 H new ATOM 0 HH12 ARG A 35 -4.108 10.470 -5.509 1.00 11.15 H new ATOM 0 HH21 ARG A 35 -5.608 7.606 -6.920 1.00 13.11 H new ATOM 0 HH22 ARG A 35 -4.133 8.570 -6.790 1.00 13.11 H new ATOM 535 N ALA A 36 -7.191 6.671 0.184 1.00 24.40 N ATOM 536 CA ALA A 36 -6.239 6.137 1.102 1.00 64.11 C ATOM 537 C ALA A 36 -5.480 5.046 0.423 1.00 73.41 C ATOM 538 O ALA A 36 -6.077 4.186 -0.235 1.00 43.13 O ATOM 539 CB ALA A 36 -6.936 5.599 2.340 1.00 41.21 C ATOM 0 H ALA A 36 -7.881 5.995 -0.144 1.00 24.40 H new ATOM 0 HA ALA A 36 -5.554 6.925 1.416 1.00 64.11 H new ATOM 0 HB1 ALA A 36 -6.194 5.196 3.029 1.00 41.21 H new ATOM 0 HB2 ALA A 36 -7.484 6.405 2.828 1.00 41.21 H new ATOM 0 HB3 ALA A 36 -7.631 4.810 2.052 1.00 41.21 H new ATOM 545 N VAL A 37 -4.196 5.071 0.528 1.00 2.10 N ATOM 546 CA VAL A 37 -3.418 4.041 -0.052 1.00 61.51 C ATOM 547 C VAL A 37 -3.086 2.996 0.996 1.00 32.10 C ATOM 548 O VAL A 37 -2.427 3.263 2.003 1.00 71.23 O ATOM 549 CB VAL A 37 -2.169 4.574 -0.795 1.00 10.40 C ATOM 550 CG1 VAL A 37 -1.307 5.417 0.103 1.00 31.12 C ATOM 551 CG2 VAL A 37 -1.372 3.435 -1.401 1.00 22.21 C ATOM 0 H VAL A 37 -3.666 5.796 1.011 1.00 2.10 H new ATOM 0 HA VAL A 37 -4.014 3.561 -0.829 1.00 61.51 H new ATOM 0 HB VAL A 37 -2.518 5.214 -1.606 1.00 10.40 H new ATOM 0 HG11 VAL A 37 -0.440 5.773 -0.454 1.00 31.12 H new ATOM 0 HG12 VAL A 37 -1.882 6.270 0.463 1.00 31.12 H new ATOM 0 HG13 VAL A 37 -0.973 4.820 0.952 1.00 31.12 H new ATOM 0 HG21 VAL A 37 -0.500 3.836 -1.917 1.00 22.21 H new ATOM 0 HG22 VAL A 37 -1.047 2.758 -0.611 1.00 22.21 H new ATOM 0 HG23 VAL A 37 -1.996 2.892 -2.111 1.00 22.21 H new ATOM 561 N ILE A 38 -3.589 1.839 0.781 1.00 11.42 N ATOM 562 CA ILE A 38 -3.421 0.750 1.671 1.00 54.34 C ATOM 563 C ILE A 38 -2.241 -0.080 1.228 1.00 12.14 C ATOM 564 O ILE A 38 -2.254 -0.673 0.157 1.00 73.42 O ATOM 565 CB ILE A 38 -4.727 -0.109 1.764 1.00 1.44 C ATOM 566 CG1 ILE A 38 -5.868 0.746 2.361 1.00 53.01 C ATOM 567 CG2 ILE A 38 -4.513 -1.388 2.577 1.00 61.21 C ATOM 568 CD1 ILE A 38 -7.195 0.020 2.514 1.00 32.44 C ATOM 0 H ILE A 38 -4.146 1.615 -0.044 1.00 11.42 H new ATOM 0 HA ILE A 38 -3.223 1.133 2.672 1.00 54.34 H new ATOM 0 HB ILE A 38 -5.004 -0.421 0.757 1.00 1.44 H new ATOM 0 HG12 ILE A 38 -5.555 1.112 3.339 1.00 53.01 H new ATOM 0 HG13 ILE A 38 -6.019 1.620 1.727 1.00 53.01 H new ATOM 0 HG21 ILE A 38 -5.444 -1.954 2.616 1.00 61.21 H new ATOM 0 HG22 ILE A 38 -3.739 -1.994 2.105 1.00 61.21 H new ATOM 0 HG23 ILE A 38 -4.203 -1.128 3.589 1.00 61.21 H new ATOM 0 HD11 ILE A 38 -7.934 0.699 2.940 1.00 32.44 H new ATOM 0 HD12 ILE A 38 -7.537 -0.322 1.537 1.00 32.44 H new ATOM 0 HD13 ILE A 38 -7.067 -0.837 3.175 1.00 32.44 H new ATOM 580 N PHE A 39 -1.219 -0.078 2.024 1.00 45.21 N ATOM 581 CA PHE A 39 -0.043 -0.838 1.750 1.00 41.53 C ATOM 582 C PHE A 39 -0.114 -2.139 2.405 1.00 33.42 C ATOM 583 O PHE A 39 -0.423 -2.236 3.580 1.00 52.54 O ATOM 584 CB PHE A 39 1.223 -0.124 2.181 1.00 52.05 C ATOM 585 CG PHE A 39 1.559 1.012 1.316 1.00 73.24 C ATOM 586 CD1 PHE A 39 2.252 0.796 0.149 1.00 30.31 C ATOM 587 CD2 PHE A 39 1.188 2.286 1.644 1.00 2.41 C ATOM 588 CE1 PHE A 39 2.569 1.825 -0.679 1.00 35.21 C ATOM 589 CE2 PHE A 39 1.498 3.323 0.817 1.00 51.41 C ATOM 590 CZ PHE A 39 2.196 3.085 -0.353 1.00 73.11 C ATOM 0 H PHE A 39 -1.178 0.457 2.891 1.00 45.21 H new ATOM 0 HA PHE A 39 0.001 -0.968 0.669 1.00 41.53 H new ATOM 0 HB2 PHE A 39 1.105 0.228 3.206 1.00 52.05 H new ATOM 0 HB3 PHE A 39 2.052 -0.832 2.181 1.00 52.05 H new ATOM 0 HD1 PHE A 39 2.549 -0.208 -0.114 1.00 30.31 H new ATOM 0 HD2 PHE A 39 0.648 2.471 2.561 1.00 2.41 H new ATOM 0 HE1 PHE A 39 3.115 1.639 -1.592 1.00 35.21 H new ATOM 0 HE2 PHE A 39 1.199 4.329 1.074 1.00 51.41 H new ATOM 0 HZ PHE A 39 2.444 3.907 -1.009 1.00 73.11 H new ATOM 600 N ILE A 40 0.142 -3.136 1.673 1.00 14.41 N ATOM 601 CA ILE A 40 0.136 -4.417 2.215 1.00 12.11 C ATOM 602 C ILE A 40 1.564 -4.747 2.543 1.00 25.10 C ATOM 603 O ILE A 40 2.444 -4.671 1.667 1.00 2.34 O ATOM 604 CB ILE A 40 -0.434 -5.457 1.240 1.00 32.53 C ATOM 605 CG1 ILE A 40 -1.753 -4.952 0.608 1.00 62.10 C ATOM 606 CG2 ILE A 40 -0.697 -6.737 2.003 1.00 42.44 C ATOM 607 CD1 ILE A 40 -2.854 -4.639 1.608 1.00 74.43 C ATOM 0 H ILE A 40 0.362 -3.086 0.678 1.00 14.41 H new ATOM 0 HA ILE A 40 -0.503 -4.443 3.098 1.00 12.11 H new ATOM 0 HB ILE A 40 0.284 -5.630 0.439 1.00 32.53 H new ATOM 0 HG12 ILE A 40 -1.542 -4.054 0.027 1.00 62.10 H new ATOM 0 HG13 ILE A 40 -2.118 -5.705 -0.090 1.00 62.10 H new ATOM 0 HG21 ILE A 40 -1.103 -7.488 1.325 1.00 42.44 H new ATOM 0 HG22 ILE A 40 0.236 -7.102 2.433 1.00 42.44 H new ATOM 0 HG23 ILE A 40 -1.414 -6.544 2.801 1.00 42.44 H new ATOM 0 HD11 ILE A 40 -3.740 -4.292 1.077 1.00 74.43 H new ATOM 0 HD12 ILE A 40 -3.099 -5.538 2.173 1.00 74.43 H new ATOM 0 HD13 ILE A 40 -2.514 -3.862 2.292 1.00 74.43 H new ATOM 619 N THR A 41 1.808 -5.050 3.775 1.00 60.31 N ATOM 620 CA THR A 41 3.130 -5.348 4.219 1.00 72.31 C ATOM 621 C THR A 41 3.483 -6.791 3.830 1.00 63.32 C ATOM 622 O THR A 41 2.595 -7.587 3.500 1.00 43.12 O ATOM 623 CB THR A 41 3.274 -5.110 5.763 1.00 70.23 C ATOM 624 OG1 THR A 41 4.624 -5.332 6.203 1.00 34.54 O ATOM 625 CG2 THR A 41 2.331 -6.006 6.552 1.00 4.34 C ATOM 0 H THR A 41 1.096 -5.098 4.504 1.00 60.31 H new ATOM 0 HA THR A 41 3.834 -4.674 3.731 1.00 72.31 H new ATOM 0 HB THR A 41 3.009 -4.069 5.948 1.00 70.23 H new ATOM 0 HG1 THR A 41 4.683 -5.175 7.168 1.00 34.54 H new ATOM 0 HG21 THR A 41 2.456 -5.816 7.618 1.00 4.34 H new ATOM 0 HG22 THR A 41 1.301 -5.794 6.264 1.00 4.34 H new ATOM 0 HG23 THR A 41 2.559 -7.051 6.340 1.00 4.34 H new ATOM 633 N LYS A 42 4.758 -7.116 3.887 1.00 11.22 N ATOM 634 CA LYS A 42 5.291 -8.420 3.501 1.00 33.40 C ATOM 635 C LYS A 42 4.748 -9.571 4.410 1.00 53.31 C ATOM 636 O LYS A 42 4.964 -10.757 4.147 1.00 61.23 O ATOM 637 CB LYS A 42 6.821 -8.344 3.505 1.00 61.51 C ATOM 638 CG LYS A 42 7.504 -9.571 2.960 1.00 24.23 C ATOM 639 CD LYS A 42 9.013 -9.419 2.929 1.00 31.45 C ATOM 640 CE LYS A 42 9.464 -8.313 1.975 1.00 71.43 C ATOM 641 NZ LYS A 42 10.936 -8.182 1.934 1.00 35.44 N ATOM 0 H LYS A 42 5.477 -6.468 4.211 1.00 11.22 H new ATOM 0 HA LYS A 42 4.951 -8.665 2.495 1.00 33.40 H new ATOM 0 HB2 LYS A 42 7.132 -7.479 2.919 1.00 61.51 H new ATOM 0 HB3 LYS A 42 7.162 -8.176 4.527 1.00 61.51 H new ATOM 0 HG2 LYS A 42 7.240 -10.434 3.571 1.00 24.23 H new ATOM 0 HG3 LYS A 42 7.140 -9.771 1.952 1.00 24.23 H new ATOM 0 HD2 LYS A 42 9.375 -9.199 3.934 1.00 31.45 H new ATOM 0 HD3 LYS A 42 9.465 -10.364 2.627 1.00 31.45 H new ATOM 0 HE2 LYS A 42 9.091 -8.524 0.973 1.00 71.43 H new ATOM 0 HE3 LYS A 42 9.024 -7.365 2.285 1.00 71.43 H new ATOM 0 HZ1 LYS A 42 11.191 -7.206 1.680 1.00 35.44 H new ATOM 0 HZ2 LYS A 42 11.331 -8.410 2.869 1.00 35.44 H new ATOM 0 HZ3 LYS A 42 11.323 -8.837 1.225 1.00 35.44 H new ATOM 655 N ARG A 43 4.067 -9.192 5.473 1.00 41.35 N ATOM 656 CA ARG A 43 3.390 -10.126 6.369 1.00 10.03 C ATOM 657 C ARG A 43 2.001 -10.526 5.792 1.00 3.52 C ATOM 658 O ARG A 43 1.366 -11.474 6.255 1.00 21.30 O ATOM 659 CB ARG A 43 3.257 -9.480 7.773 1.00 54.22 C ATOM 660 CG ARG A 43 2.439 -10.261 8.808 1.00 3.33 C ATOM 661 CD ARG A 43 3.006 -11.629 9.102 1.00 3.44 C ATOM 662 NE ARG A 43 2.163 -12.354 10.059 1.00 71.12 N ATOM 663 CZ ARG A 43 2.082 -13.685 10.155 1.00 3.34 C ATOM 664 NH1 ARG A 43 2.809 -14.464 9.350 1.00 53.44 N ATOM 665 NH2 ARG A 43 1.268 -14.237 11.049 1.00 4.42 N ATOM 0 H ARG A 43 3.963 -8.215 5.748 1.00 41.35 H new ATOM 0 HA ARG A 43 3.978 -11.039 6.459 1.00 10.03 H new ATOM 0 HB2 ARG A 43 4.259 -9.326 8.175 1.00 54.22 H new ATOM 0 HB3 ARG A 43 2.806 -8.495 7.654 1.00 54.22 H new ATOM 0 HG2 ARG A 43 2.393 -9.687 9.734 1.00 3.33 H new ATOM 0 HG3 ARG A 43 1.416 -10.368 8.448 1.00 3.33 H new ATOM 0 HD2 ARG A 43 3.085 -12.200 8.177 1.00 3.44 H new ATOM 0 HD3 ARG A 43 4.015 -11.530 9.503 1.00 3.44 H new ATOM 0 HE ARG A 43 1.595 -11.800 10.700 1.00 71.12 H new ATOM 0 HH11 ARG A 43 3.430 -14.044 8.658 1.00 53.44 H new ATOM 0 HH12 ARG A 43 2.744 -15.479 9.427 1.00 53.44 H new ATOM 0 HH21 ARG A 43 0.706 -13.645 11.661 1.00 4.42 H new ATOM 0 HH22 ARG A 43 1.205 -15.252 11.123 1.00 4.42 H new ATOM 679 N GLY A 44 1.542 -9.797 4.785 1.00 62.15 N ATOM 680 CA GLY A 44 0.255 -10.100 4.173 1.00 4.52 C ATOM 681 C GLY A 44 -0.880 -9.326 4.807 1.00 13.03 C ATOM 682 O GLY A 44 -2.051 -9.534 4.477 1.00 51.04 O ATOM 0 H GLY A 44 2.034 -9.001 4.378 1.00 62.15 H new ATOM 0 HA2 GLY A 44 0.298 -9.870 3.108 1.00 4.52 H new ATOM 0 HA3 GLY A 44 0.056 -11.168 4.260 1.00 4.52 H new ATOM 686 N LEU A 45 -0.529 -8.440 5.702 1.00 11.22 N ATOM 687 CA LEU A 45 -1.480 -7.627 6.430 1.00 43.13 C ATOM 688 C LEU A 45 -1.589 -6.267 5.819 1.00 43.33 C ATOM 689 O LEU A 45 -0.662 -5.783 5.155 1.00 31.31 O ATOM 690 CB LEU A 45 -1.095 -7.527 7.896 1.00 71.15 C ATOM 691 CG LEU A 45 -1.036 -8.849 8.645 1.00 11.53 C ATOM 692 CD1 LEU A 45 -0.626 -8.618 10.069 1.00 23.05 C ATOM 693 CD2 LEU A 45 -2.370 -9.575 8.591 1.00 52.52 C ATOM 0 H LEU A 45 0.442 -8.257 5.953 1.00 11.22 H new ATOM 0 HA LEU A 45 -2.456 -8.109 6.368 1.00 43.13 H new ATOM 0 HB2 LEU A 45 -0.120 -7.045 7.966 1.00 71.15 H new ATOM 0 HB3 LEU A 45 -1.810 -6.875 8.399 1.00 71.15 H new ATOM 0 HG LEU A 45 -0.292 -9.480 8.158 1.00 11.53 H new ATOM 0 HD11 LEU A 45 -0.587 -9.572 10.596 1.00 23.05 H new ATOM 0 HD12 LEU A 45 0.358 -8.150 10.093 1.00 23.05 H new ATOM 0 HD13 LEU A 45 -1.351 -7.964 10.555 1.00 23.05 H new ATOM 0 HD21 LEU A 45 -2.294 -10.516 9.136 1.00 52.52 H new ATOM 0 HD22 LEU A 45 -3.141 -8.953 9.046 1.00 52.52 H new ATOM 0 HD23 LEU A 45 -2.633 -9.777 7.553 1.00 52.52 H new ATOM 705 N LYS A 46 -2.696 -5.670 6.047 1.00 60.04 N ATOM 706 CA LYS A 46 -3.047 -4.416 5.467 1.00 73.44 C ATOM 707 C LYS A 46 -2.664 -3.249 6.363 1.00 14.53 C ATOM 708 O LYS A 46 -2.904 -3.258 7.576 1.00 75.22 O ATOM 709 CB LYS A 46 -4.534 -4.412 5.258 1.00 62.04 C ATOM 710 CG LYS A 46 -5.036 -5.441 4.279 1.00 62.11 C ATOM 711 CD LYS A 46 -6.511 -5.614 4.452 1.00 22.12 C ATOM 712 CE LYS A 46 -7.135 -6.417 3.343 1.00 5.13 C ATOM 713 NZ LYS A 46 -8.609 -6.539 3.516 1.00 23.20 N ATOM 0 H LYS A 46 -3.414 -6.049 6.664 1.00 60.04 H new ATOM 0 HA LYS A 46 -2.508 -4.296 4.527 1.00 73.44 H new ATOM 0 HB2 LYS A 46 -5.022 -4.576 6.219 1.00 62.04 H new ATOM 0 HB3 LYS A 46 -4.836 -3.424 4.912 1.00 62.04 H new ATOM 0 HG2 LYS A 46 -4.813 -5.128 3.259 1.00 62.11 H new ATOM 0 HG3 LYS A 46 -4.526 -6.391 4.440 1.00 62.11 H new ATOM 0 HD2 LYS A 46 -6.706 -6.106 5.405 1.00 22.12 H new ATOM 0 HD3 LYS A 46 -6.985 -4.633 4.496 1.00 22.12 H new ATOM 0 HE2 LYS A 46 -6.919 -5.945 2.385 1.00 5.13 H new ATOM 0 HE3 LYS A 46 -6.688 -7.411 3.317 1.00 5.13 H new ATOM 0 HZ1 LYS A 46 -9.005 -7.098 2.734 1.00 23.20 H new ATOM 0 HZ2 LYS A 46 -8.815 -7.012 4.419 1.00 23.20 H new ATOM 0 HZ3 LYS A 46 -9.038 -5.592 3.516 1.00 23.20 H new ATOM 727 N VAL A 47 -2.043 -2.284 5.765 1.00 2.31 N ATOM 728 CA VAL A 47 -1.673 -1.037 6.424 1.00 74.04 C ATOM 729 C VAL A 47 -2.337 0.115 5.651 1.00 21.44 C ATOM 730 O VAL A 47 -2.509 0.011 4.463 1.00 45.32 O ATOM 731 CB VAL A 47 -0.114 -0.830 6.441 1.00 51.10 C ATOM 732 CG1 VAL A 47 0.281 0.436 7.198 1.00 70.21 C ATOM 733 CG2 VAL A 47 0.599 -2.049 7.021 1.00 34.41 C ATOM 0 H VAL A 47 -1.765 -2.325 4.784 1.00 2.31 H new ATOM 0 HA VAL A 47 -2.009 -1.065 7.461 1.00 74.04 H new ATOM 0 HB VAL A 47 0.204 -0.709 5.405 1.00 51.10 H new ATOM 0 HG11 VAL A 47 1.366 0.543 7.187 1.00 70.21 H new ATOM 0 HG12 VAL A 47 -0.174 1.303 6.719 1.00 70.21 H new ATOM 0 HG13 VAL A 47 -0.066 0.367 8.229 1.00 70.21 H new ATOM 0 HG21 VAL A 47 1.675 -1.876 7.020 1.00 34.41 H new ATOM 0 HG22 VAL A 47 0.260 -2.217 8.043 1.00 34.41 H new ATOM 0 HG23 VAL A 47 0.372 -2.926 6.415 1.00 34.41 H new ATOM 743 N CYS A 48 -2.693 1.193 6.299 1.00 35.14 N ATOM 744 CA CYS A 48 -3.351 2.291 5.597 1.00 1.35 C ATOM 745 C CYS A 48 -2.525 3.549 5.740 1.00 14.42 C ATOM 746 O CYS A 48 -2.201 3.953 6.826 1.00 72.13 O ATOM 747 CB CYS A 48 -4.757 2.496 6.175 1.00 14.32 C ATOM 748 SG CYS A 48 -4.799 2.771 7.998 1.00 62.22 S ATOM 0 H CYS A 48 -2.546 1.345 7.297 1.00 35.14 H new ATOM 0 HA CYS A 48 -3.441 2.053 4.537 1.00 1.35 H new ATOM 0 HB2 CYS A 48 -5.219 3.350 5.680 1.00 14.32 H new ATOM 0 HB3 CYS A 48 -5.365 1.623 5.937 1.00 14.32 H new ATOM 0 HG CYS A 48 -3.722 3.398 8.367 1.00 62.22 H new ATOM 753 N ALA A 49 -2.202 4.166 4.634 1.00 1.24 N ATOM 754 CA ALA A 49 -1.293 5.286 4.624 1.00 61.35 C ATOM 755 C ALA A 49 -1.808 6.433 3.779 1.00 55.34 C ATOM 756 O ALA A 49 -2.607 6.235 2.857 1.00 71.34 O ATOM 757 CB ALA A 49 0.066 4.841 4.155 1.00 43.54 C ATOM 0 H ALA A 49 -2.560 3.908 3.714 1.00 1.24 H new ATOM 0 HA ALA A 49 -1.214 5.659 5.645 1.00 61.35 H new ATOM 0 HB1 ALA A 49 0.746 5.693 4.150 1.00 43.54 H new ATOM 0 HB2 ALA A 49 0.450 4.074 4.827 1.00 43.54 H new ATOM 0 HB3 ALA A 49 -0.012 4.434 3.147 1.00 43.54 H new ATOM 763 N ASP A 50 -1.382 7.633 4.128 1.00 14.10 N ATOM 764 CA ASP A 50 -1.792 8.844 3.427 1.00 31.21 C ATOM 765 C ASP A 50 -1.045 8.973 2.108 1.00 45.03 C ATOM 766 O ASP A 50 0.175 8.885 2.077 1.00 41.44 O ATOM 767 CB ASP A 50 -1.535 10.071 4.289 1.00 13.15 C ATOM 768 CG ASP A 50 -1.989 11.339 3.618 1.00 13.40 C ATOM 769 OD1 ASP A 50 -3.177 11.705 3.744 1.00 14.02 O ATOM 770 OD2 ASP A 50 -1.176 11.988 2.964 1.00 60.53 O ATOM 0 H ASP A 50 -0.742 7.800 4.905 1.00 14.10 H new ATOM 0 HA ASP A 50 -2.860 8.775 3.222 1.00 31.21 H new ATOM 0 HB2 ASP A 50 -2.053 9.960 5.241 1.00 13.15 H new ATOM 0 HB3 ASP A 50 -0.470 10.140 4.512 1.00 13.15 H new ATOM 775 N PRO A 51 -1.771 9.200 1.002 1.00 73.42 N ATOM 776 CA PRO A 51 -1.185 9.251 -0.343 1.00 4.32 C ATOM 777 C PRO A 51 -0.193 10.399 -0.581 1.00 72.30 C ATOM 778 O PRO A 51 0.568 10.361 -1.553 1.00 50.11 O ATOM 779 CB PRO A 51 -2.401 9.397 -1.263 1.00 62.54 C ATOM 780 CG PRO A 51 -3.452 9.988 -0.398 1.00 0.13 C ATOM 781 CD PRO A 51 -3.227 9.423 0.967 1.00 50.34 C ATOM 0 HA PRO A 51 -0.582 8.360 -0.520 1.00 4.32 H new ATOM 0 HB2 PRO A 51 -2.180 10.040 -2.115 1.00 62.54 H new ATOM 0 HB3 PRO A 51 -2.713 8.433 -1.665 1.00 62.54 H new ATOM 0 HG2 PRO A 51 -3.382 11.076 -0.387 1.00 0.13 H new ATOM 0 HG3 PRO A 51 -4.447 9.736 -0.765 1.00 0.13 H new ATOM 0 HD2 PRO A 51 -3.548 10.114 1.747 1.00 50.34 H new ATOM 0 HD3 PRO A 51 -3.780 8.496 1.115 1.00 50.34 H new ATOM 789 N GLN A 52 -0.193 11.424 0.261 1.00 31.52 N ATOM 790 CA GLN A 52 0.751 12.507 0.057 1.00 35.34 C ATOM 791 C GLN A 52 1.921 12.455 1.029 1.00 60.00 C ATOM 792 O GLN A 52 2.773 13.343 1.031 1.00 11.13 O ATOM 793 CB GLN A 52 0.098 13.898 -0.025 1.00 35.33 C ATOM 794 CG GLN A 52 -0.727 14.318 1.166 1.00 74.44 C ATOM 795 CD GLN A 52 -1.291 15.711 1.003 1.00 73.01 C ATOM 796 OE1 GLN A 52 -0.683 16.572 0.362 1.00 14.41 O ATOM 797 NE2 GLN A 52 -2.443 15.947 1.561 1.00 1.05 N ATOM 0 H GLN A 52 -0.814 11.526 1.064 1.00 31.52 H new ATOM 0 HA GLN A 52 1.169 12.338 -0.935 1.00 35.34 H new ATOM 0 HB2 GLN A 52 0.885 14.637 -0.175 1.00 35.33 H new ATOM 0 HB3 GLN A 52 -0.538 13.926 -0.910 1.00 35.33 H new ATOM 0 HG2 GLN A 52 -1.544 13.611 1.308 1.00 74.44 H new ATOM 0 HG3 GLN A 52 -0.112 14.279 2.065 1.00 74.44 H new ATOM 0 HE21 GLN A 52 -2.917 15.210 2.084 1.00 1.05 H new ATOM 0 HE22 GLN A 52 -2.872 16.869 1.476 1.00 1.05 H new ATOM 806 N ALA A 53 1.974 11.403 1.830 1.00 22.32 N ATOM 807 CA ALA A 53 3.105 11.179 2.712 1.00 5.33 C ATOM 808 C ALA A 53 4.318 10.836 1.884 1.00 3.11 C ATOM 809 O ALA A 53 4.251 9.985 1.010 1.00 23.13 O ATOM 810 CB ALA A 53 2.797 10.074 3.700 1.00 32.21 C ATOM 0 H ALA A 53 1.246 10.691 1.887 1.00 22.32 H new ATOM 0 HA ALA A 53 3.306 12.086 3.281 1.00 5.33 H new ATOM 0 HB1 ALA A 53 3.656 9.920 4.353 1.00 32.21 H new ATOM 0 HB2 ALA A 53 1.931 10.353 4.300 1.00 32.21 H new ATOM 0 HB3 ALA A 53 2.582 9.152 3.160 1.00 32.21 H new ATOM 816 N THR A 54 5.412 11.496 2.162 1.00 54.42 N ATOM 817 CA THR A 54 6.645 11.349 1.411 1.00 54.13 C ATOM 818 C THR A 54 7.134 9.886 1.369 1.00 23.02 C ATOM 819 O THR A 54 7.636 9.423 0.340 1.00 61.33 O ATOM 820 CB THR A 54 7.725 12.284 1.999 1.00 41.22 C ATOM 821 OG1 THR A 54 7.213 13.633 1.981 1.00 22.53 O ATOM 822 CG2 THR A 54 9.018 12.226 1.187 1.00 1.31 C ATOM 0 H THR A 54 5.479 12.164 2.930 1.00 54.42 H new ATOM 0 HA THR A 54 6.448 11.635 0.378 1.00 54.13 H new ATOM 0 HB THR A 54 7.953 11.963 3.015 1.00 41.22 H new ATOM 0 HG1 THR A 54 7.884 14.243 2.353 1.00 22.53 H new ATOM 0 HG21 THR A 54 9.756 12.896 1.629 1.00 1.31 H new ATOM 0 HG22 THR A 54 9.405 11.207 1.191 1.00 1.31 H new ATOM 0 HG23 THR A 54 8.817 12.534 0.161 1.00 1.31 H new ATOM 830 N TRP A 55 6.927 9.144 2.458 1.00 14.11 N ATOM 831 CA TRP A 55 7.382 7.736 2.482 1.00 23.43 C ATOM 832 C TRP A 55 6.488 6.899 1.564 1.00 35.23 C ATOM 833 O TRP A 55 6.922 5.932 0.934 1.00 65.13 O ATOM 834 CB TRP A 55 7.421 7.146 3.922 1.00 4.41 C ATOM 835 CG TRP A 55 6.086 6.965 4.587 1.00 2.42 C ATOM 836 CD1 TRP A 55 5.347 7.911 5.183 1.00 12.20 C ATOM 837 CD2 TRP A 55 5.361 5.746 4.749 1.00 3.14 C ATOM 838 NE1 TRP A 55 4.189 7.395 5.673 1.00 43.13 N ATOM 839 CE2 TRP A 55 4.170 6.066 5.424 1.00 72.12 C ATOM 840 CE3 TRP A 55 5.588 4.425 4.377 1.00 30.34 C ATOM 841 CZ2 TRP A 55 3.221 5.122 5.735 1.00 4.31 C ATOM 842 CZ3 TRP A 55 4.647 3.499 4.691 1.00 31.42 C ATOM 843 CH2 TRP A 55 3.471 3.844 5.359 1.00 62.10 C ATOM 0 H TRP A 55 6.467 9.469 3.308 1.00 14.11 H new ATOM 0 HA TRP A 55 8.408 7.706 2.116 1.00 23.43 H new ATOM 0 HB2 TRP A 55 7.922 6.179 3.885 1.00 4.41 H new ATOM 0 HB3 TRP A 55 8.032 7.798 4.546 1.00 4.41 H new ATOM 0 HD1 TRP A 55 5.634 8.949 5.263 1.00 12.20 H new ATOM 0 HE1 TRP A 55 3.457 7.922 6.149 1.00 43.13 H new ATOM 0 HE3 TRP A 55 6.489 4.144 3.852 1.00 30.34 H new ATOM 0 HZ2 TRP A 55 2.314 5.387 6.257 1.00 4.31 H new ATOM 0 HZ3 TRP A 55 4.812 2.468 4.417 1.00 31.42 H new ATOM 0 HH2 TRP A 55 2.745 3.076 5.581 1.00 62.10 H new ATOM 854 N VAL A 56 5.250 7.321 1.475 1.00 24.25 N ATOM 855 CA VAL A 56 4.255 6.700 0.637 1.00 22.01 C ATOM 856 C VAL A 56 4.510 7.017 -0.799 1.00 23.21 C ATOM 857 O VAL A 56 4.552 6.126 -1.630 1.00 42.04 O ATOM 858 CB VAL A 56 2.841 7.170 1.021 1.00 43.33 C ATOM 859 CG1 VAL A 56 1.815 6.735 0.000 1.00 71.43 C ATOM 860 CG2 VAL A 56 2.474 6.653 2.387 1.00 72.13 C ATOM 0 H VAL A 56 4.899 8.125 1.996 1.00 24.25 H new ATOM 0 HA VAL A 56 4.321 5.622 0.786 1.00 22.01 H new ATOM 0 HB VAL A 56 2.845 8.260 1.042 1.00 43.33 H new ATOM 0 HG11 VAL A 56 0.828 7.084 0.304 1.00 71.43 H new ATOM 0 HG12 VAL A 56 2.067 7.159 -0.972 1.00 71.43 H new ATOM 0 HG13 VAL A 56 1.809 5.647 -0.069 1.00 71.43 H new ATOM 0 HG21 VAL A 56 1.471 6.992 2.647 1.00 72.13 H new ATOM 0 HG22 VAL A 56 2.498 5.563 2.382 1.00 72.13 H new ATOM 0 HG23 VAL A 56 3.186 7.029 3.122 1.00 72.13 H new ATOM 870 N ARG A 57 4.701 8.288 -1.082 1.00 53.33 N ATOM 871 CA ARG A 57 4.927 8.766 -2.439 1.00 13.22 C ATOM 872 C ARG A 57 6.135 8.093 -3.042 1.00 60.34 C ATOM 873 O ARG A 57 6.201 7.873 -4.244 1.00 35.13 O ATOM 874 CB ARG A 57 5.105 10.276 -2.456 1.00 4.12 C ATOM 875 CG ARG A 57 3.915 11.035 -1.924 1.00 32.33 C ATOM 876 CD ARG A 57 4.142 12.535 -1.964 1.00 22.45 C ATOM 877 NE ARG A 57 4.369 13.018 -3.326 1.00 20.21 N ATOM 878 CZ ARG A 57 4.670 14.278 -3.659 1.00 35.55 C ATOM 879 NH1 ARG A 57 4.821 15.205 -2.722 1.00 32.22 N ATOM 880 NH2 ARG A 57 4.841 14.599 -4.935 1.00 2.43 N ATOM 0 H ARG A 57 4.705 9.026 -0.378 1.00 53.33 H new ATOM 0 HA ARG A 57 4.051 8.515 -3.037 1.00 13.22 H new ATOM 0 HB2 ARG A 57 5.983 10.536 -1.865 1.00 4.12 H new ATOM 0 HB3 ARG A 57 5.302 10.598 -3.479 1.00 4.12 H new ATOM 0 HG2 ARG A 57 3.032 10.785 -2.512 1.00 32.33 H new ATOM 0 HG3 ARG A 57 3.714 10.725 -0.899 1.00 32.33 H new ATOM 0 HD2 ARG A 57 3.277 13.044 -1.538 1.00 22.45 H new ATOM 0 HD3 ARG A 57 5.000 12.789 -1.341 1.00 22.45 H new ATOM 0 HE ARG A 57 4.291 12.339 -4.083 1.00 20.21 H new ATOM 0 HH11 ARG A 57 4.708 14.959 -1.739 1.00 32.22 H new ATOM 0 HH12 ARG A 57 5.051 16.163 -2.985 1.00 32.22 H new ATOM 0 HH21 ARG A 57 4.743 13.886 -5.658 1.00 2.43 H new ATOM 0 HH22 ARG A 57 5.071 15.559 -5.193 1.00 2.43 H new ATOM 894 N ASP A 58 7.073 7.767 -2.205 1.00 73.34 N ATOM 895 CA ASP A 58 8.250 7.064 -2.640 1.00 23.20 C ATOM 896 C ASP A 58 7.916 5.602 -2.978 1.00 23.42 C ATOM 897 O ASP A 58 8.245 5.123 -4.046 1.00 64.14 O ATOM 898 CB ASP A 58 9.320 7.123 -1.544 1.00 73.53 C ATOM 899 CG ASP A 58 10.601 6.391 -1.899 1.00 54.04 C ATOM 900 OD1 ASP A 58 11.516 7.015 -2.472 1.00 25.12 O ATOM 901 OD2 ASP A 58 10.725 5.193 -1.572 1.00 63.14 O ATOM 0 H ASP A 58 7.049 7.977 -1.207 1.00 73.34 H new ATOM 0 HA ASP A 58 8.632 7.543 -3.542 1.00 23.20 H new ATOM 0 HB2 ASP A 58 9.555 8.167 -1.334 1.00 73.53 H new ATOM 0 HB3 ASP A 58 8.912 6.698 -0.627 1.00 73.53 H new ATOM 906 N CYS A 59 7.178 4.931 -2.112 1.00 70.51 N ATOM 907 CA CYS A 59 6.900 3.504 -2.289 1.00 61.40 C ATOM 908 C CYS A 59 5.773 3.202 -3.252 1.00 43.15 C ATOM 909 O CYS A 59 5.874 2.258 -4.052 1.00 40.13 O ATOM 910 CB CYS A 59 6.618 2.855 -0.978 1.00 44.41 C ATOM 911 SG CYS A 59 8.014 2.886 0.165 1.00 20.53 S ATOM 0 H CYS A 59 6.758 5.344 -1.279 1.00 70.51 H new ATOM 0 HA CYS A 59 7.806 3.091 -2.732 1.00 61.40 H new ATOM 0 HB2 CYS A 59 5.768 3.353 -0.512 1.00 44.41 H new ATOM 0 HB3 CYS A 59 6.325 1.819 -1.151 1.00 44.41 H new ATOM 916 N VAL A 60 4.711 3.995 -3.204 1.00 5.15 N ATOM 917 CA VAL A 60 3.550 3.788 -4.060 1.00 54.12 C ATOM 918 C VAL A 60 4.001 3.950 -5.518 1.00 2.21 C ATOM 919 O VAL A 60 3.452 3.366 -6.427 1.00 70.33 O ATOM 920 CB VAL A 60 2.371 4.788 -3.718 1.00 60.41 C ATOM 921 CG1 VAL A 60 2.609 6.167 -4.257 1.00 70.51 C ATOM 922 CG2 VAL A 60 1.034 4.274 -4.166 1.00 44.44 C ATOM 0 H VAL A 60 4.630 4.794 -2.576 1.00 5.15 H new ATOM 0 HA VAL A 60 3.156 2.786 -3.893 1.00 54.12 H new ATOM 0 HB VAL A 60 2.355 4.856 -2.630 1.00 60.41 H new ATOM 0 HG11 VAL A 60 1.770 6.811 -3.993 1.00 70.51 H new ATOM 0 HG12 VAL A 60 3.526 6.572 -3.828 1.00 70.51 H new ATOM 0 HG13 VAL A 60 2.705 6.122 -5.342 1.00 70.51 H new ATOM 0 HG21 VAL A 60 0.261 4.997 -3.907 1.00 44.44 H new ATOM 0 HG22 VAL A 60 1.045 4.125 -5.246 1.00 44.44 H new ATOM 0 HG23 VAL A 60 0.824 3.326 -3.671 1.00 44.44 H new ATOM 932 N ARG A 61 5.048 4.728 -5.702 1.00 60.02 N ATOM 933 CA ARG A 61 5.567 4.978 -7.029 1.00 55.12 C ATOM 934 C ARG A 61 6.668 3.987 -7.379 1.00 11.23 C ATOM 935 O ARG A 61 6.850 3.656 -8.543 1.00 62.13 O ATOM 936 CB ARG A 61 6.029 6.425 -7.204 1.00 72.12 C ATOM 937 CG ARG A 61 4.917 7.467 -7.021 1.00 64.44 C ATOM 938 CD ARG A 61 3.783 7.289 -8.023 1.00 31.45 C ATOM 939 NE ARG A 61 4.218 7.494 -9.408 1.00 65.41 N ATOM 940 CZ ARG A 61 3.505 7.147 -10.490 1.00 40.12 C ATOM 941 NH1 ARG A 61 2.312 6.564 -10.353 1.00 42.41 N ATOM 942 NH2 ARG A 61 3.975 7.395 -11.706 1.00 31.20 N ATOM 0 H ARG A 61 5.554 5.197 -4.951 1.00 60.02 H new ATOM 0 HA ARG A 61 4.748 4.828 -7.733 1.00 55.12 H new ATOM 0 HB2 ARG A 61 6.825 6.630 -6.488 1.00 72.12 H new ATOM 0 HB3 ARG A 61 6.459 6.540 -8.199 1.00 72.12 H new ATOM 0 HG2 ARG A 61 4.519 7.395 -6.009 1.00 64.44 H new ATOM 0 HG3 ARG A 61 5.338 8.467 -7.127 1.00 64.44 H new ATOM 0 HD2 ARG A 61 3.367 6.287 -7.921 1.00 31.45 H new ATOM 0 HD3 ARG A 61 2.983 7.991 -7.789 1.00 31.45 H new ATOM 0 HE ARG A 61 5.127 7.931 -9.560 1.00 65.41 H new ATOM 0 HH11 ARG A 61 1.938 6.380 -9.422 1.00 42.41 H new ATOM 0 HH12 ARG A 61 1.774 6.302 -11.179 1.00 42.41 H new ATOM 0 HH21 ARG A 61 4.881 7.851 -11.820 1.00 31.20 H new ATOM 0 HH22 ARG A 61 3.431 7.130 -12.527 1.00 31.20 H new ATOM 956 N SER A 62 7.381 3.503 -6.368 1.00 22.23 N ATOM 957 CA SER A 62 8.412 2.485 -6.571 1.00 42.44 C ATOM 958 C SER A 62 7.803 1.183 -7.102 1.00 71.12 C ATOM 959 O SER A 62 8.348 0.550 -8.017 1.00 3.33 O ATOM 960 CB SER A 62 9.214 2.260 -5.273 1.00 21.30 C ATOM 961 OG SER A 62 9.956 3.425 -4.941 1.00 23.33 O ATOM 0 H SER A 62 7.266 3.798 -5.398 1.00 22.23 H new ATOM 0 HA SER A 62 9.108 2.844 -7.329 1.00 42.44 H new ATOM 0 HB2 SER A 62 8.536 2.009 -4.458 1.00 21.30 H new ATOM 0 HB3 SER A 62 9.890 1.414 -5.398 1.00 21.30 H new ATOM 0 HG SER A 62 9.467 3.944 -4.269 1.00 23.33 H new ATOM 967 N MET A 63 6.650 0.812 -6.565 1.00 42.01 N ATOM 968 CA MET A 63 5.946 -0.375 -7.032 1.00 2.41 C ATOM 969 C MET A 63 5.366 -0.134 -8.418 1.00 41.11 C ATOM 970 O MET A 63 5.262 -1.045 -9.236 1.00 3.33 O ATOM 971 CB MET A 63 4.852 -0.798 -6.049 1.00 74.31 C ATOM 972 CG MET A 63 5.382 -1.258 -4.702 1.00 71.12 C ATOM 973 SD MET A 63 6.477 -2.688 -4.835 1.00 25.43 S ATOM 974 CE MET A 63 5.368 -3.914 -5.532 1.00 41.11 C ATOM 0 H MET A 63 6.183 1.313 -5.809 1.00 42.01 H new ATOM 0 HA MET A 63 6.665 -1.192 -7.093 1.00 2.41 H new ATOM 0 HB2 MET A 63 4.172 0.040 -5.894 1.00 74.31 H new ATOM 0 HB3 MET A 63 4.269 -1.604 -6.494 1.00 74.31 H new ATOM 0 HG2 MET A 63 5.920 -0.437 -4.228 1.00 71.12 H new ATOM 0 HG3 MET A 63 4.543 -1.507 -4.052 1.00 71.12 H new ATOM 0 HE1 MET A 63 5.784 -4.910 -5.379 1.00 41.11 H new ATOM 0 HE2 MET A 63 4.397 -3.847 -5.042 1.00 41.11 H new ATOM 0 HE3 MET A 63 5.249 -3.731 -6.600 1.00 41.11 H new ATOM 984 N ASP A 64 5.019 1.104 -8.683 1.00 10.21 N ATOM 985 CA ASP A 64 4.497 1.496 -9.979 1.00 42.34 C ATOM 986 C ASP A 64 5.616 1.404 -11.027 1.00 33.44 C ATOM 987 O ASP A 64 5.412 0.883 -12.116 1.00 45.20 O ATOM 988 CB ASP A 64 3.916 2.911 -9.901 1.00 73.35 C ATOM 989 CG ASP A 64 3.293 3.378 -11.191 1.00 74.22 C ATOM 990 OD1 ASP A 64 2.126 3.039 -11.457 1.00 12.43 O ATOM 991 OD2 ASP A 64 3.947 4.113 -11.943 1.00 12.20 O ATOM 0 H ASP A 64 5.089 1.868 -8.011 1.00 10.21 H new ATOM 0 HA ASP A 64 3.693 0.823 -10.276 1.00 42.34 H new ATOM 0 HB2 ASP A 64 3.165 2.944 -9.112 1.00 73.35 H new ATOM 0 HB3 ASP A 64 4.707 3.605 -9.617 1.00 73.35 H new ATOM 996 N ARG A 65 6.810 1.874 -10.648 1.00 71.22 N ATOM 997 CA ARG A 65 8.017 1.795 -11.494 1.00 44.45 C ATOM 998 C ARG A 65 8.347 0.355 -11.863 1.00 74.15 C ATOM 999 O ARG A 65 8.606 0.052 -13.020 1.00 34.54 O ATOM 1000 CB ARG A 65 9.236 2.418 -10.781 1.00 74.32 C ATOM 1001 CG ARG A 65 9.242 3.942 -10.632 1.00 64.13 C ATOM 1002 CD ARG A 65 9.562 4.671 -11.954 1.00 31.20 C ATOM 1003 NE ARG A 65 8.586 4.443 -13.028 1.00 10.52 N ATOM 1004 CZ ARG A 65 8.894 4.389 -14.341 1.00 34.34 C ATOM 1005 NH1 ARG A 65 10.152 4.562 -14.750 1.00 32.41 N ATOM 1006 NH2 ARG A 65 7.946 4.191 -15.235 1.00 51.34 N ATOM 0 H ARG A 65 6.972 2.321 -9.746 1.00 71.22 H new ATOM 0 HA ARG A 65 7.800 2.355 -12.403 1.00 44.45 H new ATOM 0 HB2 ARG A 65 9.309 1.979 -9.786 1.00 74.32 H new ATOM 0 HB3 ARG A 65 10.134 2.126 -11.325 1.00 74.32 H new ATOM 0 HG2 ARG A 65 8.269 4.271 -10.268 1.00 64.13 H new ATOM 0 HG3 ARG A 65 9.977 4.226 -9.879 1.00 64.13 H new ATOM 0 HD2 ARG A 65 9.624 5.741 -11.758 1.00 31.20 H new ATOM 0 HD3 ARG A 65 10.545 4.353 -12.301 1.00 31.20 H new ATOM 0 HE ARG A 65 7.609 4.317 -12.763 1.00 10.52 H new ATOM 0 HH11 ARG A 65 10.890 4.737 -14.068 1.00 32.41 H new ATOM 0 HH12 ARG A 65 10.375 4.519 -15.744 1.00 32.41 H new ATOM 0 HH21 ARG A 65 6.978 4.078 -14.935 1.00 51.34 H new ATOM 0 HH22 ARG A 65 8.181 4.151 -16.227 1.00 51.34 H new