USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=15 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 82:sc= 0.647 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0481 USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.111 (180deg=-0.62) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -70:sc= 1.31 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0542 USER MOD Single : A 42 LYS NZ :NH3+ -124:sc= 0.197 (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= -0.0075 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 180:sc= 0 USER MOD Single : A 63 MET CE :methyl -144:sc= -0.278 (180deg=-1.16) USER MOD ----------------------------------------------------------------- ATOM 170 N LEU A 14 -5.642 6.020 8.386 1.00 45.42 N ATOM 171 CA LEU A 14 -4.412 5.944 7.655 1.00 73.30 C ATOM 172 C LEU A 14 -3.235 6.110 8.595 1.00 4.41 C ATOM 173 O LEU A 14 -3.297 6.880 9.555 1.00 60.32 O ATOM 174 CB LEU A 14 -4.340 7.028 6.559 1.00 73.24 C ATOM 175 CG LEU A 14 -5.519 7.106 5.572 1.00 5.31 C ATOM 176 CD1 LEU A 14 -6.738 7.757 6.193 1.00 21.51 C ATOM 177 CD2 LEU A 14 -5.126 7.798 4.296 1.00 73.42 C ATOM 0 HA LEU A 14 -4.372 4.964 7.179 1.00 73.30 H new ATOM 0 HB2 LEU A 14 -4.243 7.997 7.048 1.00 73.24 H new ATOM 0 HB3 LEU A 14 -3.428 6.868 5.984 1.00 73.24 H new ATOM 0 HG LEU A 14 -5.791 6.080 5.324 1.00 5.31 H new ATOM 0 HD11 LEU A 14 -7.545 7.791 5.461 1.00 21.51 H new ATOM 0 HD12 LEU A 14 -7.058 7.178 7.059 1.00 21.51 H new ATOM 0 HD13 LEU A 14 -6.489 8.771 6.506 1.00 21.51 H new ATOM 0 HD21 LEU A 14 -5.983 7.835 3.623 1.00 73.42 H new ATOM 0 HD22 LEU A 14 -4.796 8.813 4.519 1.00 73.42 H new ATOM 0 HD23 LEU A 14 -4.314 7.249 3.820 1.00 73.42 H new ATOM 189 N THR A 15 -2.193 5.383 8.329 1.00 72.33 N ATOM 190 CA THR A 15 -0.986 5.443 9.048 1.00 22.22 C ATOM 191 C THR A 15 -0.129 6.571 8.462 1.00 55.44 C ATOM 192 O THR A 15 0.170 6.572 7.261 1.00 4.12 O ATOM 193 CB THR A 15 -0.257 4.091 8.891 1.00 12.41 C ATOM 194 OG1 THR A 15 -1.117 3.019 9.331 1.00 22.23 O ATOM 195 CG2 THR A 15 1.012 4.064 9.684 1.00 1.11 C ATOM 0 H THR A 15 -2.174 4.705 7.567 1.00 72.33 H new ATOM 0 HA THR A 15 -1.170 5.637 10.105 1.00 22.22 H new ATOM 0 HB THR A 15 -0.009 3.962 7.837 1.00 12.41 H new ATOM 0 HG1 THR A 15 -1.737 2.781 8.611 1.00 22.23 H new ATOM 0 HG21 THR A 15 1.502 3.099 9.553 1.00 1.11 H new ATOM 0 HG22 THR A 15 1.674 4.858 9.338 1.00 1.11 H new ATOM 0 HG23 THR A 15 0.785 4.215 10.739 1.00 1.11 H new ATOM 203 N THR A 16 0.210 7.530 9.284 1.00 44.44 N ATOM 204 CA THR A 16 1.029 8.636 8.856 1.00 10.52 C ATOM 205 C THR A 16 2.507 8.320 9.151 1.00 72.11 C ATOM 206 O THR A 16 3.417 8.857 8.500 1.00 60.53 O ATOM 207 CB THR A 16 0.593 9.945 9.574 1.00 22.45 C ATOM 208 OG1 THR A 16 -0.825 10.145 9.374 1.00 52.02 O ATOM 209 CG2 THR A 16 1.340 11.155 9.021 1.00 54.34 C ATOM 0 H THR A 16 -0.072 7.567 10.264 1.00 44.44 H new ATOM 0 HA THR A 16 0.903 8.784 7.783 1.00 10.52 H new ATOM 0 HB THR A 16 0.825 9.846 10.634 1.00 22.45 H new ATOM 0 HG1 THR A 16 -1.106 10.968 9.826 1.00 52.02 H new ATOM 0 HG21 THR A 16 1.013 12.054 9.543 1.00 54.34 H new ATOM 0 HG22 THR A 16 2.412 11.019 9.168 1.00 54.34 H new ATOM 0 HG23 THR A 16 1.130 11.257 7.956 1.00 54.34 H new ATOM 217 N GLN A 17 2.741 7.419 10.109 1.00 64.35 N ATOM 218 CA GLN A 17 4.104 7.033 10.465 1.00 1.11 C ATOM 219 C GLN A 17 4.674 6.117 9.387 1.00 31.01 C ATOM 220 O GLN A 17 3.924 5.588 8.570 1.00 43.53 O ATOM 221 CB GLN A 17 4.184 6.397 11.863 1.00 63.54 C ATOM 222 CG GLN A 17 3.411 5.099 12.032 1.00 21.12 C ATOM 223 CD GLN A 17 3.510 4.527 13.437 1.00 31.45 C ATOM 224 OE1 GLN A 17 4.602 4.794 14.115 1.00 73.21 O flip ATOM 225 NE2 GLN A 17 2.593 3.851 13.915 1.00 44.04 N flip ATOM 0 H GLN A 17 2.012 6.949 10.645 1.00 64.35 H new ATOM 0 HA GLN A 17 4.714 7.935 10.515 1.00 1.11 H new ATOM 0 HB2 GLN A 17 5.231 6.210 12.100 1.00 63.54 H new ATOM 0 HB3 GLN A 17 3.816 7.118 12.593 1.00 63.54 H new ATOM 0 HG2 GLN A 17 2.363 5.273 11.790 1.00 21.12 H new ATOM 0 HG3 GLN A 17 3.785 4.364 11.319 1.00 21.12 H new ATOM 0 HE21 GLN A 17 1.757 3.661 13.362 1.00 44.04 H new ATOM 0 HE22 GLN A 17 2.672 3.482 14.863 1.00 44.04 H new ATOM 234 N ARG A 18 5.971 5.913 9.384 1.00 40.42 N ATOM 235 CA ARG A 18 6.583 5.211 8.281 1.00 74.45 C ATOM 236 C ARG A 18 6.785 3.734 8.517 1.00 53.51 C ATOM 237 O ARG A 18 6.859 3.256 9.654 1.00 11.14 O ATOM 238 CB ARG A 18 7.918 5.825 7.878 1.00 33.30 C ATOM 239 CG ARG A 18 7.867 7.291 7.554 1.00 32.33 C ATOM 240 CD ARG A 18 9.127 7.717 6.839 1.00 10.32 C ATOM 241 NE ARG A 18 10.334 7.482 7.638 1.00 20.05 N ATOM 242 CZ ARG A 18 11.598 7.549 7.187 1.00 31.40 C ATOM 243 NH1 ARG A 18 11.856 7.856 5.916 1.00 72.03 N ATOM 244 NH2 ARG A 18 12.599 7.317 8.018 1.00 70.53 N ATOM 0 H ARG A 18 6.612 6.216 10.117 1.00 40.42 H new ATOM 0 HA ARG A 18 5.860 5.321 7.472 1.00 74.45 H new ATOM 0 HB2 ARG A 18 8.631 5.671 8.688 1.00 33.30 H new ATOM 0 HB3 ARG A 18 8.301 5.289 7.010 1.00 33.30 H new ATOM 0 HG2 ARG A 18 6.998 7.502 6.930 1.00 32.33 H new ATOM 0 HG3 ARG A 18 7.749 7.869 8.471 1.00 32.33 H new ATOM 0 HD2 ARG A 18 9.207 7.174 5.897 1.00 10.32 H new ATOM 0 HD3 ARG A 18 9.060 8.776 6.592 1.00 10.32 H new ATOM 0 HE ARG A 18 10.203 7.247 8.622 1.00 20.05 H new ATOM 0 HH11 ARG A 18 11.089 8.044 5.271 1.00 72.03 H new ATOM 0 HH12 ARG A 18 12.821 7.903 5.588 1.00 72.03 H new ATOM 0 HH21 ARG A 18 12.409 7.089 8.994 1.00 70.53 H new ATOM 0 HH22 ARG A 18 13.561 7.366 7.683 1.00 70.53 H new ATOM 258 N LEU A 19 6.875 3.036 7.418 1.00 74.33 N ATOM 259 CA LEU A 19 7.212 1.642 7.343 1.00 1.32 C ATOM 260 C LEU A 19 8.371 1.539 6.372 1.00 21.31 C ATOM 261 O LEU A 19 8.477 2.389 5.474 1.00 42.42 O ATOM 262 CB LEU A 19 6.040 0.774 6.790 1.00 74.43 C ATOM 263 CG LEU A 19 4.788 0.536 7.665 1.00 2.12 C ATOM 264 CD1 LEU A 19 4.003 1.805 7.955 1.00 2.41 C ATOM 265 CD2 LEU A 19 3.902 -0.507 7.014 1.00 31.11 C ATOM 0 H LEU A 19 6.706 3.448 6.501 1.00 74.33 H new ATOM 0 HA LEU A 19 7.446 1.275 8.342 1.00 1.32 H new ATOM 0 HB2 LEU A 19 5.705 1.232 5.859 1.00 74.43 H new ATOM 0 HB3 LEU A 19 6.450 -0.203 6.534 1.00 74.43 H new ATOM 0 HG LEU A 19 5.138 0.175 8.632 1.00 2.12 H new ATOM 0 HD11 LEU A 19 3.138 1.565 8.573 1.00 2.41 H new ATOM 0 HD12 LEU A 19 4.640 2.514 8.483 1.00 2.41 H new ATOM 0 HD13 LEU A 19 3.667 2.247 7.017 1.00 2.41 H new ATOM 0 HD21 LEU A 19 3.020 -0.673 7.633 1.00 31.11 H new ATOM 0 HD22 LEU A 19 3.593 -0.158 6.028 1.00 31.11 H new ATOM 0 HD23 LEU A 19 4.454 -1.441 6.912 1.00 31.11 H new ATOM 277 N PRO A 20 9.277 0.562 6.536 1.00 4.13 N ATOM 278 CA PRO A 20 10.351 0.342 5.570 1.00 13.43 C ATOM 279 C PRO A 20 9.755 0.045 4.204 1.00 60.01 C ATOM 280 O PRO A 20 8.814 -0.759 4.093 1.00 3.41 O ATOM 281 CB PRO A 20 11.075 -0.902 6.082 1.00 74.30 C ATOM 282 CG PRO A 20 10.660 -1.063 7.501 1.00 32.21 C ATOM 283 CD PRO A 20 9.334 -0.370 7.667 1.00 42.01 C ATOM 0 HA PRO A 20 11.008 1.206 5.472 1.00 13.43 H new ATOM 0 HB2 PRO A 20 10.805 -1.780 5.495 1.00 74.30 H new ATOM 0 HB3 PRO A 20 12.156 -0.785 6.002 1.00 74.30 H new ATOM 0 HG2 PRO A 20 10.575 -2.119 7.758 1.00 32.21 H new ATOM 0 HG3 PRO A 20 11.405 -0.631 8.169 1.00 32.21 H new ATOM 0 HD2 PRO A 20 8.507 -1.079 7.642 1.00 42.01 H new ATOM 0 HD3 PRO A 20 9.275 0.155 8.620 1.00 42.01 H new ATOM 291 N CYS A 21 10.295 0.653 3.175 1.00 53.25 N ATOM 292 CA CYS A 21 9.742 0.515 1.839 1.00 50.40 C ATOM 293 C CYS A 21 9.992 -0.905 1.309 1.00 13.32 C ATOM 294 O CYS A 21 9.339 -1.375 0.371 1.00 23.33 O ATOM 295 CB CYS A 21 10.353 1.561 0.908 1.00 20.35 C ATOM 296 SG CYS A 21 9.336 1.931 -0.547 1.00 11.33 S ATOM 0 H CYS A 21 11.119 1.251 3.232 1.00 53.25 H new ATOM 0 HA CYS A 21 8.665 0.680 1.878 1.00 50.40 H new ATOM 0 HB2 CYS A 21 10.516 2.481 1.469 1.00 20.35 H new ATOM 0 HB3 CYS A 21 11.331 1.212 0.577 1.00 20.35 H new ATOM 301 N SER A 22 10.917 -1.591 1.949 1.00 4.31 N ATOM 302 CA SER A 22 11.238 -2.950 1.626 1.00 52.13 C ATOM 303 C SER A 22 10.182 -3.924 2.173 1.00 42.20 C ATOM 304 O SER A 22 10.156 -5.097 1.802 1.00 1.12 O ATOM 305 CB SER A 22 12.624 -3.269 2.157 1.00 71.23 C ATOM 306 OG SER A 22 12.750 -2.836 3.512 1.00 55.34 O ATOM 0 H SER A 22 11.469 -1.208 2.716 1.00 4.31 H new ATOM 0 HA SER A 22 11.236 -3.072 0.543 1.00 52.13 H new ATOM 0 HB2 SER A 22 12.807 -4.342 2.093 1.00 71.23 H new ATOM 0 HB3 SER A 22 13.378 -2.780 1.541 1.00 71.23 H new ATOM 0 HG SER A 22 13.648 -3.050 3.842 1.00 55.34 H new ATOM 312 N ARG A 23 9.305 -3.437 3.058 1.00 32.13 N ATOM 313 CA ARG A 23 8.242 -4.276 3.585 1.00 31.43 C ATOM 314 C ARG A 23 6.988 -4.147 2.757 1.00 12.32 C ATOM 315 O ARG A 23 6.024 -4.852 2.987 1.00 73.52 O ATOM 316 CB ARG A 23 7.922 -3.996 5.059 1.00 3.14 C ATOM 317 CG ARG A 23 9.041 -4.326 6.023 1.00 52.24 C ATOM 318 CD ARG A 23 8.598 -4.119 7.464 1.00 2.51 C ATOM 319 NE ARG A 23 9.700 -4.343 8.409 1.00 23.42 N ATOM 320 CZ ARG A 23 9.780 -3.812 9.638 1.00 32.43 C ATOM 321 NH1 ARG A 23 8.781 -3.086 10.123 1.00 15.24 N ATOM 322 NH2 ARG A 23 10.862 -4.025 10.379 1.00 64.14 N ATOM 0 H ARG A 23 9.315 -2.482 3.415 1.00 32.13 H new ATOM 0 HA ARG A 23 8.615 -5.298 3.526 1.00 31.43 H new ATOM 0 HB2 ARG A 23 7.667 -2.942 5.167 1.00 3.14 H new ATOM 0 HB3 ARG A 23 7.038 -4.569 5.340 1.00 3.14 H new ATOM 0 HG2 ARG A 23 9.356 -5.360 5.880 1.00 52.24 H new ATOM 0 HG3 ARG A 23 9.906 -3.697 5.811 1.00 52.24 H new ATOM 0 HD2 ARG A 23 8.215 -3.106 7.585 1.00 2.51 H new ATOM 0 HD3 ARG A 23 7.778 -4.799 7.694 1.00 2.51 H new ATOM 0 HE ARG A 23 10.463 -4.949 8.107 1.00 23.42 H new ATOM 0 HH11 ARG A 23 7.945 -2.929 9.560 1.00 15.24 H new ATOM 0 HH12 ARG A 23 8.849 -2.685 11.059 1.00 15.24 H new ATOM 0 HH21 ARG A 23 11.628 -4.590 10.013 1.00 64.14 H new ATOM 0 HH22 ARG A 23 10.927 -3.623 11.314 1.00 64.14 H new ATOM 336 N ILE A 24 7.000 -3.240 1.796 1.00 73.44 N ATOM 337 CA ILE A 24 5.861 -3.060 0.927 1.00 3.31 C ATOM 338 C ILE A 24 5.722 -4.283 0.020 1.00 54.32 C ATOM 339 O ILE A 24 6.644 -4.627 -0.730 1.00 33.54 O ATOM 340 CB ILE A 24 5.991 -1.784 0.052 1.00 71.11 C ATOM 341 CG1 ILE A 24 6.099 -0.508 0.925 1.00 44.23 C ATOM 342 CG2 ILE A 24 4.811 -1.690 -0.909 1.00 34.34 C ATOM 343 CD1 ILE A 24 4.852 -0.153 1.708 1.00 42.10 C ATOM 0 H ILE A 24 7.786 -2.620 1.602 1.00 73.44 H new ATOM 0 HA ILE A 24 4.977 -2.944 1.554 1.00 3.31 H new ATOM 0 HB ILE A 24 6.911 -1.858 -0.528 1.00 71.11 H new ATOM 0 HG12 ILE A 24 6.924 -0.636 1.626 1.00 44.23 H new ATOM 0 HG13 ILE A 24 6.355 0.333 0.280 1.00 44.23 H new ATOM 0 HG21 ILE A 24 4.909 -0.792 -1.519 1.00 34.34 H new ATOM 0 HG22 ILE A 24 4.797 -2.568 -1.555 1.00 34.34 H new ATOM 0 HG23 ILE A 24 3.882 -1.642 -0.341 1.00 34.34 H new ATOM 0 HD11 ILE A 24 5.031 0.754 2.285 1.00 42.10 H new ATOM 0 HD12 ILE A 24 4.024 0.013 1.018 1.00 42.10 H new ATOM 0 HD13 ILE A 24 4.602 -0.970 2.384 1.00 42.10 H new ATOM 355 N LYS A 25 4.598 -4.925 0.109 1.00 4.25 N ATOM 356 CA LYS A 25 4.306 -6.109 -0.661 1.00 74.14 C ATOM 357 C LYS A 25 3.654 -5.649 -1.964 1.00 12.44 C ATOM 358 O LYS A 25 4.119 -5.967 -3.058 1.00 70.21 O ATOM 359 CB LYS A 25 3.315 -6.943 0.161 1.00 24.32 C ATOM 360 CG LYS A 25 3.181 -8.439 -0.147 1.00 70.33 C ATOM 361 CD LYS A 25 2.775 -8.751 -1.574 1.00 74.21 C ATOM 362 CE LYS A 25 2.538 -10.243 -1.734 1.00 32.24 C ATOM 363 NZ LYS A 25 3.680 -11.032 -1.224 1.00 22.15 N ATOM 0 H LYS A 25 3.839 -4.641 0.729 1.00 4.25 H new ATOM 0 HA LYS A 25 5.195 -6.700 -0.883 1.00 74.14 H new ATOM 0 HB2 LYS A 25 3.591 -6.845 1.211 1.00 24.32 H new ATOM 0 HB3 LYS A 25 2.329 -6.492 0.047 1.00 24.32 H new ATOM 0 HG2 LYS A 25 4.133 -8.927 0.062 1.00 70.33 H new ATOM 0 HG3 LYS A 25 2.445 -8.872 0.530 1.00 70.33 H new ATOM 0 HD2 LYS A 25 1.870 -8.201 -1.831 1.00 74.21 H new ATOM 0 HD3 LYS A 25 3.554 -8.423 -2.262 1.00 74.21 H new ATOM 0 HE2 LYS A 25 1.631 -10.527 -1.201 1.00 32.24 H new ATOM 0 HE3 LYS A 25 2.375 -10.476 -2.786 1.00 32.24 H new ATOM 0 HZ1 LYS A 25 3.608 -12.010 -1.570 1.00 22.15 H new ATOM 0 HZ2 LYS A 25 4.570 -10.611 -1.559 1.00 22.15 H new ATOM 0 HZ3 LYS A 25 3.666 -11.031 -0.184 1.00 22.15 H new ATOM 377 N THR A 26 2.583 -4.894 -1.817 1.00 12.24 N ATOM 378 CA THR A 26 1.825 -4.350 -2.917 1.00 74.55 C ATOM 379 C THR A 26 0.908 -3.273 -2.343 1.00 21.25 C ATOM 380 O THR A 26 0.748 -3.206 -1.111 1.00 30.33 O ATOM 381 CB THR A 26 0.988 -5.455 -3.641 1.00 65.04 C ATOM 382 OG1 THR A 26 0.353 -4.921 -4.807 1.00 70.20 O ATOM 383 CG2 THR A 26 -0.075 -6.055 -2.717 1.00 32.20 C ATOM 0 H THR A 26 2.209 -4.638 -0.903 1.00 12.24 H new ATOM 0 HA THR A 26 2.500 -3.932 -3.664 1.00 74.55 H new ATOM 0 HB THR A 26 1.681 -6.245 -3.930 1.00 65.04 H new ATOM 0 HG1 THR A 26 -0.165 -5.626 -5.249 1.00 70.20 H new ATOM 0 HG21 THR A 26 -0.636 -6.819 -3.256 1.00 32.20 H new ATOM 0 HG22 THR A 26 0.409 -6.504 -1.849 1.00 32.20 H new ATOM 0 HG23 THR A 26 -0.755 -5.270 -2.387 1.00 32.20 H new ATOM 391 N TYR A 27 0.326 -2.439 -3.182 1.00 2.20 N ATOM 392 CA TYR A 27 -0.565 -1.405 -2.681 1.00 71.34 C ATOM 393 C TYR A 27 -1.850 -1.372 -3.492 1.00 53.12 C ATOM 394 O TYR A 27 -1.909 -1.882 -4.616 1.00 51.44 O ATOM 395 CB TYR A 27 0.087 0.009 -2.701 1.00 42.42 C ATOM 396 CG TYR A 27 0.240 0.613 -4.069 1.00 55.32 C ATOM 397 CD1 TYR A 27 -0.820 1.294 -4.649 1.00 75.23 C ATOM 398 CD2 TYR A 27 1.413 0.511 -4.775 1.00 33.11 C ATOM 399 CE1 TYR A 27 -0.718 1.846 -5.881 1.00 55.40 C ATOM 400 CE2 TYR A 27 1.521 1.072 -6.035 1.00 75.11 C ATOM 401 CZ TYR A 27 0.451 1.739 -6.579 1.00 50.43 C ATOM 402 OH TYR A 27 0.557 2.300 -7.832 1.00 64.15 O ATOM 0 H TYR A 27 0.448 -2.453 -4.195 1.00 2.20 H new ATOM 0 HA TYR A 27 -0.782 -1.660 -1.644 1.00 71.34 H new ATOM 0 HB2 TYR A 27 -0.515 0.680 -2.088 1.00 42.42 H new ATOM 0 HB3 TYR A 27 1.070 -0.053 -2.234 1.00 42.42 H new ATOM 0 HD1 TYR A 27 -1.748 1.386 -4.105 1.00 75.23 H new ATOM 0 HD2 TYR A 27 2.256 -0.010 -4.345 1.00 33.11 H new ATOM 0 HE1 TYR A 27 -1.559 2.370 -6.311 1.00 55.40 H new ATOM 0 HE2 TYR A 27 2.444 0.986 -6.589 1.00 75.11 H new ATOM 0 HH TYR A 27 -0.024 3.087 -7.888 1.00 64.15 H new ATOM 412 N THR A 28 -2.860 -0.799 -2.915 1.00 0.12 N ATOM 413 CA THR A 28 -4.120 -0.569 -3.557 1.00 14.13 C ATOM 414 C THR A 28 -4.631 0.809 -3.126 1.00 70.14 C ATOM 415 O THR A 28 -4.791 1.067 -1.933 1.00 63.14 O ATOM 416 CB THR A 28 -5.133 -1.649 -3.168 1.00 12.34 C ATOM 417 OG1 THR A 28 -4.582 -2.946 -3.483 1.00 64.14 O ATOM 418 CG2 THR A 28 -6.443 -1.462 -3.920 1.00 33.52 C ATOM 0 H THR A 28 -2.830 -0.467 -1.951 1.00 0.12 H new ATOM 0 HA THR A 28 -3.993 -0.606 -4.639 1.00 14.13 H new ATOM 0 HB THR A 28 -5.335 -1.572 -2.100 1.00 12.34 H new ATOM 0 HG1 THR A 28 -5.224 -3.643 -3.235 1.00 64.14 H new ATOM 0 HG21 THR A 28 -7.146 -2.242 -3.626 1.00 33.52 H new ATOM 0 HG22 THR A 28 -6.864 -0.485 -3.681 1.00 33.52 H new ATOM 0 HG23 THR A 28 -6.259 -1.525 -4.993 1.00 33.52 H new ATOM 426 N ILE A 29 -4.851 1.684 -4.060 1.00 32.12 N ATOM 427 CA ILE A 29 -5.347 3.011 -3.737 1.00 22.53 C ATOM 428 C ILE A 29 -6.866 3.020 -3.812 1.00 74.23 C ATOM 429 O ILE A 29 -7.445 2.515 -4.768 1.00 53.34 O ATOM 430 CB ILE A 29 -4.761 4.110 -4.682 1.00 62.12 C ATOM 431 CG1 ILE A 29 -3.223 4.158 -4.570 1.00 24.53 C ATOM 432 CG2 ILE A 29 -5.362 5.484 -4.370 1.00 50.24 C ATOM 433 CD1 ILE A 29 -2.571 5.190 -5.463 1.00 75.01 C ATOM 0 H ILE A 29 -4.699 1.515 -5.054 1.00 32.12 H new ATOM 0 HA ILE A 29 -5.020 3.247 -2.724 1.00 22.53 H new ATOM 0 HB ILE A 29 -5.028 3.848 -5.706 1.00 62.12 H new ATOM 0 HG12 ILE A 29 -2.951 4.365 -3.535 1.00 24.53 H new ATOM 0 HG13 ILE A 29 -2.821 3.175 -4.815 1.00 24.53 H new ATOM 0 HG21 ILE A 29 -4.936 6.229 -5.043 1.00 50.24 H new ATOM 0 HG22 ILE A 29 -6.443 5.448 -4.506 1.00 50.24 H new ATOM 0 HG23 ILE A 29 -5.135 5.755 -3.339 1.00 50.24 H new ATOM 0 HD11 ILE A 29 -1.490 5.160 -5.325 1.00 75.01 H new ATOM 0 HD12 ILE A 29 -2.810 4.973 -6.504 1.00 75.01 H new ATOM 0 HD13 ILE A 29 -2.942 6.182 -5.204 1.00 75.01 H new ATOM 445 N THR A 30 -7.503 3.572 -2.812 1.00 32.12 N ATOM 446 CA THR A 30 -8.937 3.652 -2.789 1.00 21.02 C ATOM 447 C THR A 30 -9.368 5.051 -3.165 1.00 21.23 C ATOM 448 O THR A 30 -8.856 6.041 -2.621 1.00 54.43 O ATOM 449 CB THR A 30 -9.510 3.269 -1.401 1.00 61.44 C ATOM 450 OG1 THR A 30 -8.911 4.081 -0.377 1.00 25.42 O ATOM 451 CG2 THR A 30 -9.253 1.802 -1.093 1.00 20.32 C ATOM 0 H THR A 30 -7.044 3.976 -1.996 1.00 32.12 H new ATOM 0 HA THR A 30 -9.331 2.938 -3.512 1.00 21.02 H new ATOM 0 HB THR A 30 -10.586 3.441 -1.423 1.00 61.44 H new ATOM 0 HG1 THR A 30 -7.971 3.827 -0.266 1.00 25.42 H new ATOM 0 HG21 THR A 30 -9.665 1.558 -0.114 1.00 20.32 H new ATOM 0 HG22 THR A 30 -9.730 1.182 -1.852 1.00 20.32 H new ATOM 0 HG23 THR A 30 -8.180 1.613 -1.093 1.00 20.32 H new ATOM 511 N ARG A 35 -9.295 9.434 0.024 1.00 50.11 N ATOM 512 CA ARG A 35 -8.396 8.571 -0.695 1.00 23.32 C ATOM 513 C ARG A 35 -7.355 8.000 0.239 1.00 74.53 C ATOM 514 O ARG A 35 -6.604 8.736 0.867 1.00 73.41 O ATOM 515 CB ARG A 35 -7.737 9.331 -1.858 1.00 40.21 C ATOM 516 CG ARG A 35 -6.721 8.510 -2.643 1.00 11.43 C ATOM 517 CD ARG A 35 -6.157 9.288 -3.821 1.00 21.12 C ATOM 518 NE ARG A 35 -7.198 9.634 -4.802 1.00 60.33 N ATOM 519 CZ ARG A 35 -6.987 10.298 -5.946 1.00 74.25 C ATOM 520 NH1 ARG A 35 -5.777 10.744 -6.256 1.00 42.03 N ATOM 521 NH2 ARG A 35 -7.997 10.522 -6.766 1.00 51.42 N ATOM 0 HA ARG A 35 -8.967 7.742 -1.114 1.00 23.32 H new ATOM 0 HB2 ARG A 35 -8.515 9.675 -2.540 1.00 40.21 H new ATOM 0 HB3 ARG A 35 -7.243 10.219 -1.464 1.00 40.21 H new ATOM 0 HG2 ARG A 35 -5.908 8.210 -1.982 1.00 11.43 H new ATOM 0 HG3 ARG A 35 -7.193 7.596 -3.003 1.00 11.43 H new ATOM 0 HD2 ARG A 35 -5.682 10.200 -3.459 1.00 21.12 H new ATOM 0 HD3 ARG A 35 -5.382 8.697 -4.308 1.00 21.12 H new ATOM 0 HE ARG A 35 -8.154 9.346 -4.595 1.00 60.33 H new ATOM 0 HH11 ARG A 35 -4.996 10.583 -5.621 1.00 42.03 H new ATOM 0 HH12 ARG A 35 -5.628 11.248 -7.130 1.00 42.03 H new ATOM 0 HH21 ARG A 35 -8.931 10.190 -6.527 1.00 51.42 H new ATOM 0 HH22 ARG A 35 -7.843 11.027 -7.639 1.00 51.42 H new ATOM 535 N ALA A 36 -7.323 6.702 0.336 1.00 33.54 N ATOM 536 CA ALA A 36 -6.362 6.028 1.173 1.00 3.12 C ATOM 537 C ALA A 36 -5.641 4.975 0.370 1.00 54.41 C ATOM 538 O ALA A 36 -6.252 4.293 -0.460 1.00 41.04 O ATOM 539 CB ALA A 36 -7.056 5.390 2.365 1.00 31.11 C ATOM 0 H ALA A 36 -7.960 6.078 -0.160 1.00 33.54 H new ATOM 0 HA ALA A 36 -5.640 6.757 1.541 1.00 3.12 H new ATOM 0 HB1 ALA A 36 -6.318 4.885 2.988 1.00 31.11 H new ATOM 0 HB2 ALA A 36 -7.558 6.161 2.950 1.00 31.11 H new ATOM 0 HB3 ALA A 36 -7.791 4.666 2.013 1.00 31.11 H new ATOM 545 N VAL A 37 -4.363 4.852 0.568 1.00 71.50 N ATOM 546 CA VAL A 37 -3.623 3.837 -0.098 1.00 72.33 C ATOM 547 C VAL A 37 -3.298 2.702 0.874 1.00 33.31 C ATOM 548 O VAL A 37 -2.669 2.910 1.915 1.00 55.12 O ATOM 549 CB VAL A 37 -2.349 4.397 -0.803 1.00 1.42 C ATOM 550 CG1 VAL A 37 -1.450 5.144 0.158 1.00 64.42 C ATOM 551 CG2 VAL A 37 -1.589 3.284 -1.500 1.00 30.05 C ATOM 0 H VAL A 37 -3.814 5.447 1.189 1.00 71.50 H new ATOM 0 HA VAL A 37 -4.245 3.432 -0.896 1.00 72.33 H new ATOM 0 HB VAL A 37 -2.682 5.113 -1.554 1.00 1.42 H new ATOM 0 HG11 VAL A 37 -0.576 5.516 -0.376 1.00 64.42 H new ATOM 0 HG12 VAL A 37 -1.996 5.983 0.589 1.00 64.42 H new ATOM 0 HG13 VAL A 37 -1.130 4.472 0.954 1.00 64.42 H new ATOM 0 HG21 VAL A 37 -0.704 3.696 -1.985 1.00 30.05 H new ATOM 0 HG22 VAL A 37 -1.286 2.536 -0.767 1.00 30.05 H new ATOM 0 HG23 VAL A 37 -2.230 2.819 -2.249 1.00 30.05 H new ATOM 561 N ILE A 38 -3.773 1.536 0.557 1.00 35.04 N ATOM 562 CA ILE A 38 -3.551 0.377 1.375 1.00 11.13 C ATOM 563 C ILE A 38 -2.307 -0.336 0.907 1.00 45.31 C ATOM 564 O ILE A 38 -2.164 -0.624 -0.272 1.00 2.22 O ATOM 565 CB ILE A 38 -4.769 -0.606 1.339 1.00 51.02 C ATOM 566 CG1 ILE A 38 -6.036 0.079 1.881 1.00 14.10 C ATOM 567 CG2 ILE A 38 -4.475 -1.891 2.124 1.00 24.04 C ATOM 568 CD1 ILE A 38 -7.263 -0.822 1.909 1.00 11.32 C ATOM 0 H ILE A 38 -4.328 1.358 -0.280 1.00 35.04 H new ATOM 0 HA ILE A 38 -3.428 0.712 2.405 1.00 11.13 H new ATOM 0 HB ILE A 38 -4.941 -0.882 0.299 1.00 51.02 H new ATOM 0 HG12 ILE A 38 -5.839 0.438 2.891 1.00 14.10 H new ATOM 0 HG13 ILE A 38 -6.254 0.954 1.268 1.00 14.10 H new ATOM 0 HG21 ILE A 38 -5.341 -2.551 2.079 1.00 24.04 H new ATOM 0 HG22 ILE A 38 -3.612 -2.394 1.688 1.00 24.04 H new ATOM 0 HG23 ILE A 38 -4.263 -1.642 3.164 1.00 24.04 H new ATOM 0 HD11 ILE A 38 -8.114 -0.266 2.303 1.00 11.32 H new ATOM 0 HD12 ILE A 38 -7.488 -1.161 0.898 1.00 11.32 H new ATOM 0 HD13 ILE A 38 -7.067 -1.685 2.546 1.00 11.32 H new ATOM 580 N PHE A 39 -1.421 -0.587 1.814 1.00 55.52 N ATOM 581 CA PHE A 39 -0.213 -1.300 1.542 1.00 53.54 C ATOM 582 C PHE A 39 -0.223 -2.574 2.255 1.00 15.44 C ATOM 583 O PHE A 39 -0.487 -2.626 3.441 1.00 13.41 O ATOM 584 CB PHE A 39 1.020 -0.530 1.973 1.00 1.30 C ATOM 585 CG PHE A 39 1.315 0.634 1.136 1.00 31.01 C ATOM 586 CD1 PHE A 39 2.026 0.472 -0.024 1.00 74.52 C ATOM 587 CD2 PHE A 39 0.893 1.879 1.491 1.00 53.42 C ATOM 588 CE1 PHE A 39 2.312 1.534 -0.823 1.00 12.51 C ATOM 589 CE2 PHE A 39 1.170 2.946 0.699 1.00 53.35 C ATOM 590 CZ PHE A 39 1.885 2.769 -0.467 1.00 64.31 C ATOM 0 H PHE A 39 -1.518 -0.296 2.787 1.00 55.52 H new ATOM 0 HA PHE A 39 -0.169 -1.450 0.463 1.00 53.54 H new ATOM 0 HB2 PHE A 39 0.889 -0.200 3.004 1.00 1.30 H new ATOM 0 HB3 PHE A 39 1.879 -1.201 1.960 1.00 1.30 H new ATOM 0 HD1 PHE A 39 2.364 -0.514 -0.308 1.00 74.52 H new ATOM 0 HD2 PHE A 39 0.336 2.018 2.406 1.00 53.42 H new ATOM 0 HE1 PHE A 39 2.875 1.394 -1.734 1.00 12.51 H new ATOM 0 HE2 PHE A 39 0.831 3.932 0.981 1.00 53.35 H new ATOM 0 HZ PHE A 39 2.105 3.618 -1.098 1.00 64.31 H new ATOM 600 N ILE A 40 0.042 -3.597 1.573 1.00 60.22 N ATOM 601 CA ILE A 40 0.144 -4.841 2.213 1.00 4.24 C ATOM 602 C ILE A 40 1.597 -4.986 2.598 1.00 31.43 C ATOM 603 O ILE A 40 2.474 -4.599 1.823 1.00 63.33 O ATOM 604 CB ILE A 40 -0.290 -6.003 1.289 1.00 11.31 C ATOM 605 CG1 ILE A 40 -1.654 -5.702 0.637 1.00 11.44 C ATOM 606 CG2 ILE A 40 -0.375 -7.289 2.097 1.00 24.54 C ATOM 607 CD1 ILE A 40 -2.792 -5.473 1.621 1.00 72.54 C ATOM 0 H ILE A 40 0.195 -3.607 0.565 1.00 60.22 H new ATOM 0 HA ILE A 40 -0.516 -4.884 3.079 1.00 4.24 H new ATOM 0 HB ILE A 40 0.451 -6.116 0.497 1.00 11.31 H new ATOM 0 HG12 ILE A 40 -1.553 -4.818 0.007 1.00 11.44 H new ATOM 0 HG13 ILE A 40 -1.919 -6.532 -0.018 1.00 11.44 H new ATOM 0 HG21 ILE A 40 -0.681 -8.108 1.446 1.00 24.54 H new ATOM 0 HG22 ILE A 40 0.601 -7.513 2.528 1.00 24.54 H new ATOM 0 HG23 ILE A 40 -1.106 -7.169 2.897 1.00 24.54 H new ATOM 0 HD11 ILE A 40 -3.712 -5.268 1.073 1.00 72.54 H new ATOM 0 HD12 ILE A 40 -2.926 -6.363 2.236 1.00 72.54 H new ATOM 0 HD13 ILE A 40 -2.554 -4.623 2.261 1.00 72.54 H new ATOM 619 N THR A 41 1.856 -5.461 3.776 1.00 72.21 N ATOM 620 CA THR A 41 3.208 -5.662 4.202 1.00 40.44 C ATOM 621 C THR A 41 3.646 -7.063 3.797 1.00 12.42 C ATOM 622 O THR A 41 2.803 -7.925 3.514 1.00 63.13 O ATOM 623 CB THR A 41 3.392 -5.436 5.741 1.00 62.34 C ATOM 624 OG1 THR A 41 4.764 -5.626 6.116 1.00 70.54 O ATOM 625 CG2 THR A 41 2.528 -6.384 6.549 1.00 4.42 C ATOM 0 H THR A 41 1.147 -5.718 4.463 1.00 72.21 H new ATOM 0 HA THR A 41 3.838 -4.920 3.712 1.00 40.44 H new ATOM 0 HB THR A 41 3.087 -4.412 5.955 1.00 62.34 H new ATOM 0 HG1 THR A 41 4.863 -5.480 7.080 1.00 70.54 H new ATOM 0 HG21 THR A 41 2.681 -6.199 7.612 1.00 4.42 H new ATOM 0 HG22 THR A 41 1.479 -6.222 6.300 1.00 4.42 H new ATOM 0 HG23 THR A 41 2.802 -7.413 6.317 1.00 4.42 H new ATOM 633 N LYS A 42 4.938 -7.287 3.778 1.00 34.40 N ATOM 634 CA LYS A 42 5.530 -8.541 3.368 1.00 1.11 C ATOM 635 C LYS A 42 5.134 -9.697 4.315 1.00 24.23 C ATOM 636 O LYS A 42 5.265 -10.873 3.972 1.00 54.03 O ATOM 637 CB LYS A 42 7.046 -8.362 3.262 1.00 3.12 C ATOM 638 CG LYS A 42 7.778 -9.567 2.717 1.00 21.13 C ATOM 639 CD LYS A 42 9.249 -9.283 2.479 1.00 4.12 C ATOM 640 CE LYS A 42 9.450 -8.204 1.415 1.00 63.13 C ATOM 641 NZ LYS A 42 10.877 -7.967 1.120 1.00 31.11 N ATOM 0 H LYS A 42 5.625 -6.586 4.054 1.00 34.40 H new ATOM 0 HA LYS A 42 5.144 -8.821 2.388 1.00 1.11 H new ATOM 0 HB2 LYS A 42 7.255 -7.505 2.622 1.00 3.12 H new ATOM 0 HB3 LYS A 42 7.442 -8.127 4.250 1.00 3.12 H new ATOM 0 HG2 LYS A 42 7.678 -10.398 3.416 1.00 21.13 H new ATOM 0 HG3 LYS A 42 7.314 -9.880 1.782 1.00 21.13 H new ATOM 0 HD2 LYS A 42 9.714 -8.965 3.412 1.00 4.12 H new ATOM 0 HD3 LYS A 42 9.751 -10.199 2.168 1.00 4.12 H new ATOM 0 HE2 LYS A 42 8.936 -8.499 0.500 1.00 63.13 H new ATOM 0 HE3 LYS A 42 8.992 -7.274 1.752 1.00 63.13 H new ATOM 0 HZ1 LYS A 42 11.099 -6.961 1.264 1.00 31.11 H new ATOM 0 HZ2 LYS A 42 11.463 -8.545 1.755 1.00 31.11 H new ATOM 0 HZ3 LYS A 42 11.075 -8.227 0.133 1.00 31.11 H new ATOM 655 N ARG A 43 4.624 -9.348 5.490 1.00 3.23 N ATOM 656 CA ARG A 43 4.135 -10.343 6.433 1.00 71.12 C ATOM 657 C ARG A 43 2.757 -10.872 5.959 1.00 63.22 C ATOM 658 O ARG A 43 2.286 -11.911 6.405 1.00 2.35 O ATOM 659 CB ARG A 43 4.005 -9.739 7.847 1.00 52.22 C ATOM 660 CG ARG A 43 3.633 -10.767 8.916 1.00 45.34 C ATOM 661 CD ARG A 43 3.356 -10.133 10.266 1.00 32.04 C ATOM 662 NE ARG A 43 4.493 -9.371 10.791 1.00 45.32 N ATOM 663 CZ ARG A 43 4.522 -8.800 12.004 1.00 41.20 C ATOM 664 NH1 ARG A 43 3.498 -8.965 12.856 1.00 24.32 N ATOM 665 NH2 ARG A 43 5.584 -8.095 12.373 1.00 43.33 N ATOM 0 H ARG A 43 4.539 -8.384 5.811 1.00 3.23 H new ATOM 0 HA ARG A 43 4.849 -11.165 6.475 1.00 71.12 H new ATOM 0 HB2 ARG A 43 4.949 -9.267 8.120 1.00 52.22 H new ATOM 0 HB3 ARG A 43 3.249 -8.954 7.830 1.00 52.22 H new ATOM 0 HG2 ARG A 43 2.752 -11.320 8.591 1.00 45.34 H new ATOM 0 HG3 ARG A 43 4.443 -11.489 9.018 1.00 45.34 H new ATOM 0 HD2 ARG A 43 2.493 -9.472 10.180 1.00 32.04 H new ATOM 0 HD3 ARG A 43 3.090 -10.913 10.979 1.00 32.04 H new ATOM 0 HE ARG A 43 5.315 -9.269 10.195 1.00 45.32 H new ATOM 0 HH11 ARG A 43 2.692 -9.527 12.582 1.00 24.32 H new ATOM 0 HH12 ARG A 43 3.526 -8.528 13.777 1.00 24.32 H new ATOM 0 HH21 ARG A 43 6.373 -7.990 11.735 1.00 43.33 H new ATOM 0 HH22 ARG A 43 5.611 -7.659 13.294 1.00 43.33 H new ATOM 679 N GLY A 44 2.126 -10.138 5.051 1.00 40.42 N ATOM 680 CA GLY A 44 0.831 -10.536 4.536 1.00 3.21 C ATOM 681 C GLY A 44 -0.314 -9.804 5.206 1.00 14.12 C ATOM 682 O GLY A 44 -1.483 -10.155 5.022 1.00 74.51 O ATOM 0 H GLY A 44 2.491 -9.269 4.661 1.00 40.42 H new ATOM 0 HA2 GLY A 44 0.798 -10.349 3.463 1.00 3.21 H new ATOM 0 HA3 GLY A 44 0.703 -11.609 4.677 1.00 3.21 H new ATOM 686 N LEU A 45 0.008 -8.810 5.989 1.00 64.22 N ATOM 687 CA LEU A 45 -1.004 -8.017 6.669 1.00 64.11 C ATOM 688 C LEU A 45 -1.252 -6.747 5.922 1.00 32.40 C ATOM 689 O LEU A 45 -0.376 -6.263 5.209 1.00 2.23 O ATOM 690 CB LEU A 45 -0.582 -7.695 8.090 1.00 41.51 C ATOM 691 CG LEU A 45 -0.442 -8.874 9.025 1.00 22.14 C ATOM 692 CD1 LEU A 45 0.018 -8.396 10.375 1.00 73.02 C ATOM 693 CD2 LEU A 45 -1.761 -9.629 9.155 1.00 10.41 C ATOM 0 H LEU A 45 0.968 -8.521 6.179 1.00 64.22 H new ATOM 0 HA LEU A 45 -1.922 -8.604 6.704 1.00 64.11 H new ATOM 0 HB2 LEU A 45 0.373 -7.170 8.054 1.00 41.51 H new ATOM 0 HB3 LEU A 45 -1.309 -7.004 8.516 1.00 41.51 H new ATOM 0 HG LEU A 45 0.298 -9.559 8.611 1.00 22.14 H new ATOM 0 HD11 LEU A 45 0.118 -9.248 11.048 1.00 73.02 H new ATOM 0 HD12 LEU A 45 0.982 -7.897 10.275 1.00 73.02 H new ATOM 0 HD13 LEU A 45 -0.712 -7.697 10.782 1.00 73.02 H new ATOM 0 HD21 LEU A 45 -1.632 -10.472 9.833 1.00 10.41 H new ATOM 0 HD22 LEU A 45 -2.526 -8.960 9.549 1.00 10.41 H new ATOM 0 HD23 LEU A 45 -2.069 -9.995 8.176 1.00 10.41 H new ATOM 705 N LYS A 46 -2.415 -6.198 6.076 1.00 13.10 N ATOM 706 CA LYS A 46 -2.723 -4.969 5.392 1.00 3.41 C ATOM 707 C LYS A 46 -2.502 -3.787 6.263 1.00 55.21 C ATOM 708 O LYS A 46 -2.832 -3.786 7.451 1.00 34.53 O ATOM 709 CB LYS A 46 -4.123 -4.898 4.759 1.00 41.22 C ATOM 710 CG LYS A 46 -5.295 -5.141 5.684 1.00 34.54 C ATOM 711 CD LYS A 46 -5.577 -6.620 5.844 1.00 4.11 C ATOM 712 CE LYS A 46 -6.050 -7.229 4.526 1.00 1.35 C ATOM 713 NZ LYS A 46 -6.394 -8.656 4.662 1.00 52.42 N ATOM 0 H LYS A 46 -3.163 -6.571 6.661 1.00 13.10 H new ATOM 0 HA LYS A 46 -2.021 -4.954 4.558 1.00 3.41 H new ATOM 0 HB2 LYS A 46 -4.244 -3.913 4.307 1.00 41.22 H new ATOM 0 HB3 LYS A 46 -4.169 -5.628 3.951 1.00 41.22 H new ATOM 0 HG2 LYS A 46 -5.087 -4.701 6.660 1.00 34.54 H new ATOM 0 HG3 LYS A 46 -6.180 -4.641 5.291 1.00 34.54 H new ATOM 0 HD2 LYS A 46 -4.676 -7.132 6.183 1.00 4.11 H new ATOM 0 HD3 LYS A 46 -6.337 -6.769 6.612 1.00 4.11 H new ATOM 0 HE2 LYS A 46 -6.920 -6.680 4.166 1.00 1.35 H new ATOM 0 HE3 LYS A 46 -5.269 -7.116 3.775 1.00 1.35 H new ATOM 0 HZ1 LYS A 46 -6.710 -9.026 3.743 1.00 52.42 H new ATOM 0 HZ2 LYS A 46 -5.558 -9.186 4.980 1.00 52.42 H new ATOM 0 HZ3 LYS A 46 -7.158 -8.764 5.359 1.00 52.42 H new ATOM 727 N VAL A 47 -1.924 -2.817 5.689 1.00 71.34 N ATOM 728 CA VAL A 47 -1.662 -1.570 6.331 1.00 21.32 C ATOM 729 C VAL A 47 -2.301 -0.475 5.491 1.00 43.34 C ATOM 730 O VAL A 47 -2.405 -0.610 4.291 1.00 53.44 O ATOM 731 CB VAL A 47 -0.125 -1.308 6.488 1.00 22.03 C ATOM 732 CG1 VAL A 47 0.147 -0.003 7.237 1.00 1.44 C ATOM 733 CG2 VAL A 47 0.563 -2.481 7.189 1.00 21.33 C ATOM 0 H VAL A 47 -1.601 -2.854 4.722 1.00 71.34 H new ATOM 0 HA VAL A 47 -2.082 -1.585 7.337 1.00 21.32 H new ATOM 0 HB VAL A 47 0.293 -1.213 5.486 1.00 22.03 H new ATOM 0 HG11 VAL A 47 1.223 0.147 7.328 1.00 1.44 H new ATOM 0 HG12 VAL A 47 -0.290 0.830 6.687 1.00 1.44 H new ATOM 0 HG13 VAL A 47 -0.297 -0.055 8.231 1.00 1.44 H new ATOM 0 HG21 VAL A 47 1.629 -2.273 7.285 1.00 21.33 H new ATOM 0 HG22 VAL A 47 0.129 -2.618 8.180 1.00 21.33 H new ATOM 0 HG23 VAL A 47 0.422 -3.389 6.602 1.00 21.33 H new ATOM 743 N CYS A 48 -2.726 0.572 6.100 1.00 22.12 N ATOM 744 CA CYS A 48 -3.360 1.636 5.383 1.00 73.41 C ATOM 745 C CYS A 48 -2.555 2.876 5.631 1.00 1.15 C ATOM 746 O CYS A 48 -2.264 3.201 6.775 1.00 2.42 O ATOM 747 CB CYS A 48 -4.783 1.802 5.897 1.00 5.11 C ATOM 748 SG CYS A 48 -5.756 0.261 5.828 1.00 62.05 S ATOM 0 H CYS A 48 -2.648 0.723 7.106 1.00 22.12 H new ATOM 0 HA CYS A 48 -3.408 1.431 4.314 1.00 73.41 H new ATOM 0 HB2 CYS A 48 -4.751 2.158 6.927 1.00 5.11 H new ATOM 0 HB3 CYS A 48 -5.287 2.569 5.310 1.00 5.11 H new ATOM 0 HG CYS A 48 -6.953 0.483 6.284 1.00 62.05 H new ATOM 753 N ALA A 49 -2.171 3.543 4.580 1.00 41.24 N ATOM 754 CA ALA A 49 -1.243 4.641 4.667 1.00 52.32 C ATOM 755 C ALA A 49 -1.742 5.894 3.985 1.00 13.33 C ATOM 756 O ALA A 49 -2.584 5.841 3.079 1.00 35.34 O ATOM 757 CB ALA A 49 0.124 4.237 4.151 1.00 3.42 C ATOM 0 H ALA A 49 -2.493 3.342 3.633 1.00 41.24 H new ATOM 0 HA ALA A 49 -1.153 4.889 5.725 1.00 52.32 H new ATOM 0 HB1 ALA A 49 0.806 5.083 4.227 1.00 3.42 H new ATOM 0 HB2 ALA A 49 0.507 3.407 4.746 1.00 3.42 H new ATOM 0 HB3 ALA A 49 0.043 3.929 3.109 1.00 3.42 H new ATOM 763 N ASP A 50 -1.241 7.007 4.459 1.00 53.12 N ATOM 764 CA ASP A 50 -1.590 8.332 3.970 1.00 55.25 C ATOM 765 C ASP A 50 -0.912 8.583 2.609 1.00 24.23 C ATOM 766 O ASP A 50 0.305 8.595 2.524 1.00 74.44 O ATOM 767 CB ASP A 50 -1.069 9.344 4.986 1.00 20.12 C ATOM 768 CG ASP A 50 -1.388 10.763 4.642 1.00 44.33 C ATOM 769 OD1 ASP A 50 -0.588 11.407 3.971 1.00 3.33 O ATOM 770 OD2 ASP A 50 -2.435 11.270 5.089 1.00 63.04 O ATOM 0 H ASP A 50 -0.559 7.025 5.217 1.00 53.12 H new ATOM 0 HA ASP A 50 -2.669 8.421 3.844 1.00 55.25 H new ATOM 0 HB2 ASP A 50 -1.491 9.113 5.964 1.00 20.12 H new ATOM 0 HB3 ASP A 50 0.012 9.235 5.072 1.00 20.12 H new ATOM 775 N PRO A 51 -1.698 8.798 1.526 1.00 74.14 N ATOM 776 CA PRO A 51 -1.156 8.936 0.161 1.00 11.34 C ATOM 777 C PRO A 51 -0.344 10.209 -0.054 1.00 64.31 C ATOM 778 O PRO A 51 0.426 10.304 -1.010 1.00 15.23 O ATOM 779 CB PRO A 51 -2.403 8.956 -0.736 1.00 64.11 C ATOM 780 CG PRO A 51 -3.524 8.512 0.137 1.00 21.14 C ATOM 781 CD PRO A 51 -3.159 8.925 1.527 1.00 62.31 C ATOM 0 HA PRO A 51 -0.460 8.125 -0.055 1.00 11.34 H new ATOM 0 HB2 PRO A 51 -2.586 9.955 -1.133 1.00 64.11 H new ATOM 0 HB3 PRO A 51 -2.283 8.290 -1.591 1.00 64.11 H new ATOM 0 HG2 PRO A 51 -4.463 8.971 -0.172 1.00 21.14 H new ATOM 0 HG3 PRO A 51 -3.662 7.432 0.075 1.00 21.14 H new ATOM 0 HD2 PRO A 51 -3.477 9.945 1.743 1.00 62.31 H new ATOM 0 HD3 PRO A 51 -3.621 8.281 2.276 1.00 62.31 H new ATOM 789 N GLN A 52 -0.499 11.173 0.827 1.00 34.33 N ATOM 790 CA GLN A 52 0.209 12.412 0.675 1.00 42.24 C ATOM 791 C GLN A 52 1.469 12.445 1.521 1.00 25.02 C ATOM 792 O GLN A 52 2.156 13.466 1.602 1.00 1.14 O ATOM 793 CB GLN A 52 -0.696 13.645 0.872 1.00 52.22 C ATOM 794 CG GLN A 52 -1.464 13.700 2.174 1.00 1.44 C ATOM 795 CD GLN A 52 -2.326 14.939 2.282 1.00 71.23 C ATOM 796 OE1 GLN A 52 -2.788 15.483 1.270 1.00 53.42 O ATOM 797 NE2 GLN A 52 -2.551 15.395 3.481 1.00 43.53 N ATOM 0 H GLN A 52 -1.104 11.119 1.646 1.00 34.33 H new ATOM 0 HA GLN A 52 0.537 12.467 -0.363 1.00 42.24 H new ATOM 0 HB2 GLN A 52 -0.078 14.540 0.799 1.00 52.22 H new ATOM 0 HB3 GLN A 52 -1.410 13.682 0.049 1.00 52.22 H new ATOM 0 HG2 GLN A 52 -2.093 12.814 2.259 1.00 1.44 H new ATOM 0 HG3 GLN A 52 -0.763 13.675 3.008 1.00 1.44 H new ATOM 0 HE21 GLN A 52 -2.153 14.919 4.291 1.00 43.53 H new ATOM 0 HE22 GLN A 52 -3.125 16.228 3.610 1.00 43.53 H new ATOM 806 N ALA A 53 1.769 11.326 2.161 1.00 31.15 N ATOM 807 CA ALA A 53 3.021 11.165 2.861 1.00 2.31 C ATOM 808 C ALA A 53 4.108 10.952 1.843 1.00 0.21 C ATOM 809 O ALA A 53 3.947 10.154 0.913 1.00 61.30 O ATOM 810 CB ALA A 53 2.952 10.007 3.844 1.00 14.11 C ATOM 0 H ALA A 53 1.154 10.514 2.207 1.00 31.15 H new ATOM 0 HA ALA A 53 3.236 12.061 3.444 1.00 2.31 H new ATOM 0 HB1 ALA A 53 3.908 9.908 4.358 1.00 14.11 H new ATOM 0 HB2 ALA A 53 2.166 10.196 4.575 1.00 14.11 H new ATOM 0 HB3 ALA A 53 2.732 9.085 3.305 1.00 14.11 H new ATOM 816 N THR A 54 5.192 11.662 2.006 1.00 15.13 N ATOM 817 CA THR A 54 6.297 11.639 1.083 1.00 55.25 C ATOM 818 C THR A 54 6.871 10.237 0.946 1.00 72.33 C ATOM 819 O THR A 54 7.199 9.802 -0.157 1.00 41.14 O ATOM 820 CB THR A 54 7.386 12.626 1.553 1.00 10.44 C ATOM 821 OG1 THR A 54 6.767 13.909 1.793 1.00 42.21 O ATOM 822 CG2 THR A 54 8.468 12.795 0.493 1.00 65.54 C ATOM 0 H THR A 54 5.335 12.286 2.800 1.00 15.13 H new ATOM 0 HA THR A 54 5.935 11.944 0.101 1.00 55.25 H new ATOM 0 HB THR A 54 7.847 12.235 2.460 1.00 10.44 H new ATOM 0 HG1 THR A 54 7.446 14.548 2.094 1.00 42.21 H new ATOM 0 HG21 THR A 54 9.222 13.496 0.851 1.00 65.54 H new ATOM 0 HG22 THR A 54 8.935 11.831 0.293 1.00 65.54 H new ATOM 0 HG23 THR A 54 8.022 13.180 -0.424 1.00 65.54 H new ATOM 830 N TRP A 55 6.927 9.502 2.048 1.00 50.22 N ATOM 831 CA TRP A 55 7.510 8.166 1.998 1.00 61.45 C ATOM 832 C TRP A 55 6.570 7.219 1.263 1.00 20.24 C ATOM 833 O TRP A 55 7.003 6.290 0.568 1.00 72.42 O ATOM 834 CB TRP A 55 7.845 7.622 3.388 1.00 2.35 C ATOM 835 CG TRP A 55 6.669 7.238 4.208 1.00 43.54 C ATOM 836 CD1 TRP A 55 5.932 8.041 4.992 1.00 72.11 C ATOM 837 CD2 TRP A 55 6.104 5.931 4.319 1.00 41.23 C ATOM 838 NE1 TRP A 55 4.945 7.327 5.605 1.00 2.24 N ATOM 839 CE2 TRP A 55 5.028 6.025 5.198 1.00 35.41 C ATOM 840 CE3 TRP A 55 6.409 4.688 3.751 1.00 51.23 C ATOM 841 CZ2 TRP A 55 4.253 4.942 5.534 1.00 14.34 C ATOM 842 CZ3 TRP A 55 5.630 3.605 4.083 1.00 75.34 C ATOM 843 CH2 TRP A 55 4.562 3.738 4.969 1.00 3.33 C ATOM 0 H TRP A 55 6.587 9.796 2.964 1.00 50.22 H new ATOM 0 HA TRP A 55 8.452 8.238 1.454 1.00 61.45 H new ATOM 0 HB2 TRP A 55 8.491 6.752 3.276 1.00 2.35 H new ATOM 0 HB3 TRP A 55 8.417 8.376 3.929 1.00 2.35 H new ATOM 0 HD1 TRP A 55 6.097 9.101 5.119 1.00 72.11 H new ATOM 0 HE1 TRP A 55 4.258 7.703 6.259 1.00 2.24 H new ATOM 0 HE3 TRP A 55 7.238 4.582 3.067 1.00 51.23 H new ATOM 0 HZ2 TRP A 55 3.427 5.040 6.222 1.00 14.34 H new ATOM 0 HZ3 TRP A 55 5.848 2.639 3.652 1.00 75.34 H new ATOM 0 HH2 TRP A 55 3.967 2.871 5.214 1.00 3.33 H new ATOM 854 N VAL A 56 5.275 7.467 1.425 1.00 75.54 N ATOM 855 CA VAL A 56 4.257 6.699 0.766 1.00 54.05 C ATOM 856 C VAL A 56 4.338 6.935 -0.701 1.00 40.14 C ATOM 857 O VAL A 56 4.308 5.995 -1.475 1.00 10.11 O ATOM 858 CB VAL A 56 2.841 7.027 1.296 1.00 70.32 C ATOM 859 CG1 VAL A 56 1.782 6.372 0.436 1.00 44.22 C ATOM 860 CG2 VAL A 56 2.698 6.547 2.721 1.00 52.44 C ATOM 0 H VAL A 56 4.914 8.211 2.022 1.00 75.54 H new ATOM 0 HA VAL A 56 4.433 5.645 0.980 1.00 54.05 H new ATOM 0 HB VAL A 56 2.705 8.108 1.259 1.00 70.32 H new ATOM 0 HG11 VAL A 56 0.794 6.616 0.827 1.00 44.22 H new ATOM 0 HG12 VAL A 56 1.868 6.737 -0.588 1.00 44.22 H new ATOM 0 HG13 VAL A 56 1.920 5.291 0.449 1.00 44.22 H new ATOM 0 HG21 VAL A 56 1.698 6.782 3.086 1.00 52.44 H new ATOM 0 HG22 VAL A 56 2.854 5.469 2.759 1.00 52.44 H new ATOM 0 HG23 VAL A 56 3.439 7.043 3.348 1.00 52.44 H new ATOM 870 N ARG A 57 4.483 8.190 -1.076 1.00 35.12 N ATOM 871 CA ARG A 57 4.628 8.559 -2.467 1.00 73.51 C ATOM 872 C ARG A 57 5.818 7.875 -3.091 1.00 31.44 C ATOM 873 O ARG A 57 5.757 7.433 -4.228 1.00 71.40 O ATOM 874 CB ARG A 57 4.682 10.065 -2.639 1.00 10.02 C ATOM 875 CG ARG A 57 3.371 10.709 -2.290 1.00 42.10 C ATOM 876 CD ARG A 57 3.377 12.201 -2.520 1.00 73.30 C ATOM 877 NE ARG A 57 2.040 12.773 -2.329 1.00 41.10 N ATOM 878 CZ ARG A 57 1.753 14.078 -2.277 1.00 21.45 C ATOM 879 NH1 ARG A 57 2.727 14.982 -2.314 1.00 53.12 N ATOM 880 NH2 ARG A 57 0.485 14.473 -2.190 1.00 71.25 N ATOM 0 H ARG A 57 4.503 8.978 -0.428 1.00 35.12 H new ATOM 0 HA ARG A 57 3.742 8.212 -2.998 1.00 73.51 H new ATOM 0 HB2 ARG A 57 5.469 10.476 -2.007 1.00 10.02 H new ATOM 0 HB3 ARG A 57 4.943 10.305 -3.670 1.00 10.02 H new ATOM 0 HG2 ARG A 57 2.578 10.257 -2.886 1.00 42.10 H new ATOM 0 HG3 ARG A 57 3.138 10.507 -1.244 1.00 42.10 H new ATOM 0 HD2 ARG A 57 4.079 12.674 -1.834 1.00 73.30 H new ATOM 0 HD3 ARG A 57 3.726 12.414 -3.530 1.00 73.30 H new ATOM 0 HE ARG A 57 1.263 12.120 -2.227 1.00 41.10 H new ATOM 0 HH11 ARG A 57 3.699 14.682 -2.382 1.00 53.12 H new ATOM 0 HH12 ARG A 57 2.502 15.976 -2.274 1.00 53.12 H new ATOM 0 HH21 ARG A 57 -0.264 13.781 -2.163 1.00 71.25 H new ATOM 0 HH22 ARG A 57 0.262 15.468 -2.150 1.00 71.25 H new ATOM 894 N ASP A 58 6.880 7.759 -2.333 1.00 14.15 N ATOM 895 CA ASP A 58 8.047 7.031 -2.774 1.00 22.40 C ATOM 896 C ASP A 58 7.739 5.556 -3.022 1.00 53.23 C ATOM 897 O ASP A 58 8.118 5.007 -4.041 1.00 31.43 O ATOM 898 CB ASP A 58 9.195 7.135 -1.772 1.00 13.42 C ATOM 899 CG ASP A 58 9.798 8.506 -1.664 1.00 53.21 C ATOM 900 OD1 ASP A 58 10.038 9.144 -2.708 1.00 60.21 O ATOM 901 OD2 ASP A 58 10.121 8.938 -0.540 1.00 4.12 O ATOM 0 H ASP A 58 6.962 8.163 -1.400 1.00 14.15 H new ATOM 0 HA ASP A 58 8.350 7.494 -3.713 1.00 22.40 H new ATOM 0 HB2 ASP A 58 8.833 6.832 -0.790 1.00 13.42 H new ATOM 0 HB3 ASP A 58 9.975 6.429 -2.056 1.00 13.42 H new ATOM 906 N CYS A 59 7.027 4.927 -2.112 1.00 1.33 N ATOM 907 CA CYS A 59 6.757 3.491 -2.226 1.00 42.35 C ATOM 908 C CYS A 59 5.630 3.154 -3.168 1.00 24.33 C ATOM 909 O CYS A 59 5.719 2.175 -3.927 1.00 62.12 O ATOM 910 CB CYS A 59 6.474 2.890 -0.898 1.00 41.54 C ATOM 911 SG CYS A 59 7.837 3.038 0.275 1.00 11.22 S ATOM 0 H CYS A 59 6.623 5.373 -1.288 1.00 1.33 H new ATOM 0 HA CYS A 59 7.669 3.066 -2.646 1.00 42.35 H new ATOM 0 HB2 CYS A 59 5.590 3.367 -0.475 1.00 41.54 H new ATOM 0 HB3 CYS A 59 6.234 1.835 -1.031 1.00 41.54 H new ATOM 916 N VAL A 60 4.579 3.948 -3.144 1.00 64.12 N ATOM 917 CA VAL A 60 3.435 3.730 -4.002 1.00 52.23 C ATOM 918 C VAL A 60 3.907 3.927 -5.446 1.00 74.20 C ATOM 919 O VAL A 60 3.401 3.336 -6.375 1.00 73.12 O ATOM 920 CB VAL A 60 2.248 4.700 -3.641 1.00 10.34 C ATOM 921 CG1 VAL A 60 2.476 6.096 -4.124 1.00 3.53 C ATOM 922 CG2 VAL A 60 0.919 4.192 -4.106 1.00 40.43 C ATOM 0 H VAL A 60 4.495 4.759 -2.531 1.00 64.12 H new ATOM 0 HA VAL A 60 3.046 2.721 -3.866 1.00 52.23 H new ATOM 0 HB VAL A 60 2.225 4.727 -2.552 1.00 10.34 H new ATOM 0 HG11 VAL A 60 1.626 6.720 -3.847 1.00 3.53 H new ATOM 0 HG12 VAL A 60 3.383 6.495 -3.669 1.00 3.53 H new ATOM 0 HG13 VAL A 60 2.586 6.092 -5.208 1.00 3.53 H new ATOM 0 HG21 VAL A 60 0.140 4.903 -3.829 1.00 40.43 H new ATOM 0 HG22 VAL A 60 0.933 4.074 -5.190 1.00 40.43 H new ATOM 0 HG23 VAL A 60 0.714 3.229 -3.639 1.00 40.43 H new ATOM 932 N ARG A 61 4.937 4.733 -5.591 1.00 73.55 N ATOM 933 CA ARG A 61 5.525 4.977 -6.883 1.00 35.31 C ATOM 934 C ARG A 61 6.640 4.006 -7.195 1.00 4.12 C ATOM 935 O ARG A 61 6.920 3.747 -8.354 1.00 22.43 O ATOM 936 CB ARG A 61 5.886 6.441 -7.144 1.00 33.15 C ATOM 937 CG ARG A 61 4.662 7.342 -7.329 1.00 13.43 C ATOM 938 CD ARG A 61 3.838 6.897 -8.544 1.00 13.35 C ATOM 939 NE ARG A 61 2.631 7.703 -8.746 1.00 74.10 N ATOM 940 CZ ARG A 61 1.834 7.639 -9.829 1.00 54.01 C ATOM 941 NH1 ARG A 61 2.125 6.818 -10.838 1.00 73.45 N ATOM 942 NH2 ARG A 61 0.747 8.382 -9.891 1.00 52.14 N ATOM 0 H ARG A 61 5.384 5.232 -4.822 1.00 73.55 H new ATOM 0 HA ARG A 61 4.736 4.775 -7.608 1.00 35.31 H new ATOM 0 HB2 ARG A 61 6.482 6.815 -6.311 1.00 33.15 H new ATOM 0 HB3 ARG A 61 6.511 6.501 -8.035 1.00 33.15 H new ATOM 0 HG2 ARG A 61 4.043 7.311 -6.433 1.00 13.43 H new ATOM 0 HG3 ARG A 61 4.982 8.376 -7.460 1.00 13.43 H new ATOM 0 HD2 ARG A 61 4.460 6.954 -9.438 1.00 13.35 H new ATOM 0 HD3 ARG A 61 3.553 5.852 -8.420 1.00 13.35 H new ATOM 0 HE ARG A 61 2.376 8.362 -8.011 1.00 74.10 H new ATOM 0 HH11 ARG A 61 2.958 6.231 -10.794 1.00 73.45 H new ATOM 0 HH12 ARG A 61 1.515 6.777 -11.654 1.00 73.45 H new ATOM 0 HH21 ARG A 61 0.510 9.005 -9.119 1.00 52.14 H new ATOM 0 HH22 ARG A 61 0.143 8.334 -10.711 1.00 52.14 H new ATOM 956 N SER A 62 7.289 3.489 -6.169 1.00 31.21 N ATOM 957 CA SER A 62 8.285 2.451 -6.344 1.00 43.41 C ATOM 958 C SER A 62 7.605 1.205 -6.931 1.00 11.42 C ATOM 959 O SER A 62 8.076 0.632 -7.908 1.00 21.52 O ATOM 960 CB SER A 62 8.978 2.118 -5.000 1.00 70.21 C ATOM 961 OG SER A 62 10.002 1.143 -5.164 1.00 45.35 O ATOM 0 H SER A 62 7.142 3.773 -5.200 1.00 31.21 H new ATOM 0 HA SER A 62 9.056 2.801 -7.030 1.00 43.41 H new ATOM 0 HB2 SER A 62 9.405 3.027 -4.576 1.00 70.21 H new ATOM 0 HB3 SER A 62 8.237 1.752 -4.289 1.00 70.21 H new ATOM 0 HG SER A 62 10.419 0.958 -4.297 1.00 45.35 H new ATOM 967 N MET A 63 6.463 0.824 -6.354 1.00 14.14 N ATOM 968 CA MET A 63 5.700 -0.327 -6.854 1.00 54.43 C ATOM 969 C MET A 63 5.122 -0.012 -8.226 1.00 41.11 C ATOM 970 O MET A 63 5.016 -0.883 -9.094 1.00 44.41 O ATOM 971 CB MET A 63 4.588 -0.728 -5.881 1.00 21.21 C ATOM 972 CG MET A 63 5.071 -1.168 -4.508 1.00 55.42 C ATOM 973 SD MET A 63 6.182 -2.592 -4.562 1.00 12.22 S ATOM 974 CE MET A 63 5.137 -3.831 -5.333 1.00 40.21 C ATOM 0 H MET A 63 6.047 1.289 -5.547 1.00 14.14 H new ATOM 0 HA MET A 63 6.381 -1.173 -6.940 1.00 54.43 H new ATOM 0 HB2 MET A 63 3.909 0.116 -5.759 1.00 21.21 H new ATOM 0 HB3 MET A 63 4.011 -1.539 -6.325 1.00 21.21 H new ATOM 0 HG2 MET A 63 5.583 -0.335 -4.027 1.00 55.42 H new ATOM 0 HG3 MET A 63 4.208 -1.413 -3.888 1.00 55.42 H new ATOM 0 HE1 MET A 63 5.349 -4.808 -4.898 1.00 40.21 H new ATOM 0 HE2 MET A 63 4.090 -3.579 -5.166 1.00 40.21 H new ATOM 0 HE3 MET A 63 5.337 -3.860 -6.404 1.00 40.21 H new ATOM 984 N ASP A 64 4.766 1.244 -8.417 1.00 33.32 N ATOM 985 CA ASP A 64 4.283 1.746 -9.706 1.00 70.32 C ATOM 986 C ASP A 64 5.384 1.601 -10.761 1.00 40.23 C ATOM 987 O ASP A 64 5.131 1.215 -11.887 1.00 75.43 O ATOM 988 CB ASP A 64 3.882 3.219 -9.555 1.00 61.33 C ATOM 989 CG ASP A 64 3.362 3.866 -10.817 1.00 45.10 C ATOM 990 OD1 ASP A 64 2.226 3.593 -11.204 1.00 22.34 O ATOM 991 OD2 ASP A 64 4.076 4.711 -11.410 1.00 21.10 O ATOM 0 H ASP A 64 4.801 1.954 -7.685 1.00 33.32 H new ATOM 0 HA ASP A 64 3.415 1.169 -10.025 1.00 70.32 H new ATOM 0 HB2 ASP A 64 3.117 3.295 -8.782 1.00 61.33 H new ATOM 0 HB3 ASP A 64 4.747 3.782 -9.204 1.00 61.33 H new ATOM 996 N ARG A 65 6.611 1.880 -10.345 1.00 5.43 N ATOM 997 CA ARG A 65 7.808 1.800 -11.189 1.00 71.34 C ATOM 998 C ARG A 65 8.122 0.342 -11.528 1.00 14.52 C ATOM 999 O ARG A 65 8.660 0.029 -12.599 1.00 61.12 O ATOM 1000 CB ARG A 65 8.978 2.440 -10.441 1.00 12.31 C ATOM 1001 CG ARG A 65 10.259 2.595 -11.226 1.00 51.04 C ATOM 1002 CD ARG A 65 11.327 3.219 -10.350 1.00 52.15 C ATOM 1003 NE ARG A 65 12.566 3.467 -11.075 1.00 14.32 N ATOM 1004 CZ ARG A 65 13.782 3.473 -10.524 1.00 35.30 C ATOM 1005 NH1 ARG A 65 13.939 3.139 -9.236 1.00 41.24 N ATOM 1006 NH2 ARG A 65 14.842 3.788 -11.263 1.00 43.30 N ATOM 0 H ARG A 65 6.813 2.176 -9.390 1.00 5.43 H new ATOM 0 HA ARG A 65 7.637 2.333 -12.124 1.00 71.34 H new ATOM 0 HB2 ARG A 65 8.666 3.425 -10.094 1.00 12.31 H new ATOM 0 HB3 ARG A 65 9.188 1.841 -9.555 1.00 12.31 H new ATOM 0 HG2 ARG A 65 10.595 1.623 -11.587 1.00 51.04 H new ATOM 0 HG3 ARG A 65 10.085 3.218 -12.103 1.00 51.04 H new ATOM 0 HD2 ARG A 65 10.954 4.158 -9.941 1.00 52.15 H new ATOM 0 HD3 ARG A 65 11.529 2.561 -9.505 1.00 52.15 H new ATOM 0 HE ARG A 65 12.500 3.649 -12.076 1.00 14.32 H new ATOM 0 HH11 ARG A 65 13.128 2.879 -8.674 1.00 41.24 H new ATOM 0 HH12 ARG A 65 14.869 3.144 -8.817 1.00 41.24 H new ATOM 0 HH21 ARG A 65 14.725 4.024 -12.248 1.00 43.30 H new ATOM 0 HH22 ARG A 65 15.772 3.793 -10.844 1.00 43.30 H new