USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 287 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 8 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 9 LYS NZ :NH3+ 176:sc=-0.00187 (180deg=-0.0513) USER MOD Single : A 12 HIS : no HD1:sc= -0.453 K(o=-0.45,f=0.11) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.816 USER MOD Single : A 17 LYS NZ :NH3+ -146:sc= 1.19 (180deg=0.776) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 GLN : amide:sc= -0.948 K(o=-0.95,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.043 -5.290 -4.673 1.00 0.00 N ATOM 83 CA GLU B 6 6.848 -5.661 -3.304 1.00 0.00 C ATOM 84 C GLU B 6 5.374 -5.850 -3.159 1.00 0.00 C ATOM 85 O GLU B 6 4.590 -5.162 -3.838 1.00 0.00 O ATOM 86 CB GLU B 6 7.308 -4.600 -2.308 1.00 0.00 C ATOM 87 CG GLU B 6 7.578 -5.163 -0.918 1.00 0.00 C ATOM 88 CD GLU B 6 7.983 -4.124 0.093 1.00 0.00 C ATOM 89 OE1 GLU B 6 9.177 -3.801 0.201 1.00 0.00 O ATOM 90 OE2 GLU B 6 7.123 -3.648 0.846 1.00 0.00 O ATOM 0 HA GLU B 6 7.438 -6.550 -3.082 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.215 -4.126 -2.684 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.547 -3.822 -2.237 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.682 -5.672 -0.562 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.365 -5.914 -0.988 1.00 0.00 H new ATOM 97 N VAL B 7 4.994 -6.728 -2.310 1.00 0.00 N ATOM 98 CA VAL B 7 3.613 -7.069 -2.122 1.00 0.00 C ATOM 99 C VAL B 7 3.376 -7.447 -0.670 1.00 0.00 C ATOM 100 O VAL B 7 4.189 -8.160 -0.056 1.00 0.00 O ATOM 101 CB VAL B 7 3.157 -8.214 -3.104 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.992 -9.480 -2.944 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.671 -8.526 -2.953 1.00 0.00 C ATOM 0 H VAL B 7 5.635 -7.246 -1.710 1.00 0.00 H new ATOM 0 HA VAL B 7 3.003 -6.198 -2.360 1.00 0.00 H new ATOM 0 HB VAL B 7 3.324 -7.838 -4.113 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.639 -10.239 -3.642 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.038 -9.255 -3.151 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.896 -9.852 -1.924 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.394 -9.320 -3.646 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.469 -8.849 -1.932 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.087 -7.632 -3.173 1.00 0.00 H new ATOM 113 N ILE B 8 2.323 -6.935 -0.109 1.00 0.00 N ATOM 114 CA ILE B 8 1.963 -7.200 1.265 1.00 0.00 C ATOM 115 C ILE B 8 0.483 -7.472 1.347 1.00 0.00 C ATOM 116 O ILE B 8 -0.250 -7.217 0.381 1.00 0.00 O ATOM 117 CB ILE B 8 2.324 -6.037 2.270 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.621 -4.677 1.949 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.826 -5.859 2.406 1.00 0.00 C ATOM 120 CD1 ILE B 8 2.104 -3.954 0.700 1.00 0.00 C ATOM 0 H ILE B 8 1.676 -6.312 -0.593 1.00 0.00 H new ATOM 0 HA ILE B 8 2.553 -8.065 1.569 1.00 0.00 H new ATOM 0 HB ILE B 8 1.926 -6.357 3.233 1.00 0.00 H new ATOM 0 HG12 ILE B 8 0.551 -4.859 1.848 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.752 -4.012 2.803 1.00 0.00 H new ATOM 0 HG21 ILE B 8 4.035 -5.050 3.106 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.270 -6.783 2.777 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.253 -5.616 1.433 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.546 -3.025 0.579 1.00 0.00 H new ATOM 0 HD12 ILE B 8 3.166 -3.729 0.797 1.00 0.00 H new ATOM 0 HD13 ILE B 8 1.946 -4.589 -0.172 1.00 0.00 H new ATOM 132 N LYS B 9 0.047 -7.999 2.465 1.00 0.00 N ATOM 133 CA LYS B 9 -1.356 -8.254 2.689 1.00 0.00 C ATOM 134 C LYS B 9 -1.792 -7.553 3.949 1.00 0.00 C ATOM 135 O LYS B 9 -1.734 -8.113 5.050 1.00 0.00 O ATOM 136 CB LYS B 9 -1.672 -9.752 2.777 1.00 0.00 C ATOM 137 CG LYS B 9 -1.343 -10.537 1.518 1.00 0.00 C ATOM 138 CD LYS B 9 -1.726 -12.009 1.643 1.00 0.00 C ATOM 139 CE LYS B 9 -3.231 -12.191 1.816 1.00 0.00 C ATOM 140 NZ LYS B 9 -3.613 -13.612 1.910 1.00 0.00 N ATOM 0 H LYS B 9 0.652 -8.263 3.243 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.908 -7.866 1.833 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.118 -10.180 3.613 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -2.732 -9.875 3.001 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -1.867 -10.097 0.670 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -0.276 -10.457 1.310 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -1.395 -12.547 0.755 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -1.207 -12.449 2.495 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -3.557 -11.669 2.715 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -3.750 -11.732 0.975 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -4.644 -13.687 2.027 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -3.326 -14.107 1.042 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -3.139 -14.045 2.728 1.00 0.00 H new ATOM 154 N LEU B 10 -2.127 -6.312 3.802 1.00 0.00 N ATOM 155 CA LEU B 10 -2.567 -5.484 4.903 1.00 0.00 C ATOM 156 C LEU B 10 -3.971 -5.046 4.679 1.00 0.00 C ATOM 157 O LEU B 10 -4.562 -5.342 3.650 1.00 0.00 O ATOM 158 CB LEU B 10 -1.647 -4.268 5.141 1.00 0.00 C ATOM 159 CG LEU B 10 -0.407 -4.485 6.035 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.507 -5.564 5.501 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.373 -3.199 6.195 1.00 0.00 C ATOM 0 H LEU B 10 -2.106 -5.828 2.904 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.515 -6.092 5.806 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.305 -3.908 4.171 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.247 -3.472 5.583 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.780 -4.810 7.006 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.363 -5.677 6.166 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.037 -6.507 5.446 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.855 -5.287 4.506 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.242 -3.377 6.829 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.703 -2.849 5.217 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.263 -2.443 6.655 1.00 0.00 H new ATOM 173 N CYS B 11 -4.510 -4.372 5.627 1.00 0.00 N ATOM 174 CA CYS B 11 -5.876 -3.917 5.533 1.00 0.00 C ATOM 175 C CYS B 11 -6.069 -2.763 6.469 1.00 0.00 C ATOM 176 O CYS B 11 -5.198 -2.480 7.288 1.00 0.00 O ATOM 177 CB CYS B 11 -6.822 -5.074 5.867 1.00 0.00 C ATOM 178 SG CYS B 11 -8.616 -4.815 5.608 1.00 0.00 S ATOM 0 H CYS B 11 -4.033 -4.114 6.491 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.099 -3.582 4.520 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.519 -5.936 5.272 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -6.670 -5.339 6.913 1.00 0.00 H new ATOM 183 N GLY B 12 -7.158 -2.087 6.289 1.00 0.00 N ATOM 184 CA GLY B 12 -7.570 -0.955 7.113 1.00 0.00 C ATOM 185 C GLY B 12 -6.483 0.066 7.427 1.00 0.00 C ATOM 186 O GLY B 12 -5.780 0.605 6.522 1.00 0.00 O ATOM 0 H GLY B 12 -7.820 -2.301 5.543 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.389 -0.442 6.609 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.964 -1.339 8.054 1.00 0.00 H new ATOM 190 N ARG B 13 -6.316 0.297 8.710 1.00 0.00 N ATOM 191 CA ARG B 13 -5.355 1.265 9.221 1.00 0.00 C ATOM 192 C ARG B 13 -3.928 0.842 8.906 1.00 0.00 C ATOM 193 O ARG B 13 -3.037 1.670 8.825 1.00 0.00 O ATOM 194 CB ARG B 13 -5.500 1.465 10.739 1.00 0.00 C ATOM 195 CG ARG B 13 -5.093 0.266 11.577 1.00 0.00 C ATOM 196 CD ARG B 13 -5.081 0.612 13.047 1.00 0.00 C ATOM 197 NE ARG B 13 -4.547 -0.479 13.859 1.00 0.00 N ATOM 198 CZ ARG B 13 -3.476 -0.393 14.655 1.00 0.00 C ATOM 199 NH1 ARG B 13 -2.743 0.730 14.689 1.00 0.00 N ATOM 200 NH2 ARG B 13 -3.128 -1.430 15.401 1.00 0.00 N ATOM 0 H ARG B 13 -6.845 -0.182 9.439 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.569 2.210 8.722 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -4.897 2.322 11.038 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -6.538 1.712 10.962 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -5.784 -0.558 11.399 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -4.104 -0.076 11.272 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.481 1.509 13.204 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -6.095 0.845 13.373 1.00 0.00 H new ATOM 0 HE ARG B 13 -5.029 -1.377 13.815 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.001 1.526 14.105 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -1.927 0.788 15.299 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.676 -2.290 15.367 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -2.312 -1.369 16.010 1.00 0.00 H new ATOM 214 N GLU B 14 -3.728 -0.447 8.698 1.00 0.00 N ATOM 215 CA GLU B 14 -2.422 -0.987 8.427 1.00 0.00 C ATOM 216 C GLU B 14 -1.999 -0.590 7.031 1.00 0.00 C ATOM 217 O GLU B 14 -0.829 -0.320 6.781 1.00 0.00 O ATOM 218 CB GLU B 14 -2.453 -2.491 8.587 1.00 0.00 C ATOM 219 CG GLU B 14 -2.860 -2.932 9.981 1.00 0.00 C ATOM 220 CD GLU B 14 -2.990 -4.421 10.112 1.00 0.00 C ATOM 221 OE1 GLU B 14 -4.013 -4.981 9.682 1.00 0.00 O ATOM 222 OE2 GLU B 14 -2.067 -5.072 10.656 1.00 0.00 O ATOM 0 H GLU B 14 -4.472 -1.144 8.714 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.694 -0.587 9.133 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.148 -2.914 7.861 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.467 -2.895 8.358 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -2.123 -2.573 10.699 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -3.811 -2.466 10.240 1.00 0.00 H new ATOM 229 N LEU B 15 -2.968 -0.527 6.130 1.00 0.00 N ATOM 230 CA LEU B 15 -2.706 -0.045 4.774 1.00 0.00 C ATOM 231 C LEU B 15 -2.267 1.376 4.850 1.00 0.00 C ATOM 232 O LEU B 15 -1.298 1.755 4.227 1.00 0.00 O ATOM 233 CB LEU B 15 -3.961 -0.079 3.906 1.00 0.00 C ATOM 234 CG LEU B 15 -4.549 -1.428 3.605 1.00 0.00 C ATOM 235 CD1 LEU B 15 -5.819 -1.268 2.809 1.00 0.00 C ATOM 236 CD2 LEU B 15 -3.566 -2.265 2.837 1.00 0.00 C ATOM 0 H LEU B 15 -3.935 -0.800 6.306 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.947 -0.692 4.334 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.727 0.522 4.396 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.730 0.408 2.959 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.777 -1.929 4.546 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.240 -2.250 2.594 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.537 -0.683 3.384 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -5.599 -0.755 1.873 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.005 -3.240 2.626 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.319 -1.767 1.899 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.660 -2.396 3.428 1.00 0.00 H new ATOM 248 N VAL B 16 -2.941 2.132 5.702 1.00 0.00 N ATOM 249 CA VAL B 16 -2.629 3.546 5.891 1.00 0.00 C ATOM 250 C VAL B 16 -1.225 3.690 6.483 1.00 0.00 C ATOM 251 O VAL B 16 -0.463 4.568 6.081 1.00 0.00 O ATOM 252 CB VAL B 16 -3.675 4.236 6.803 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.452 5.737 6.871 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.086 3.926 6.335 1.00 0.00 C ATOM 0 H VAL B 16 -3.711 1.791 6.277 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.662 4.039 4.919 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.548 3.836 7.809 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.204 6.188 7.519 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.459 5.939 7.272 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.533 6.163 5.871 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.803 4.421 6.990 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.218 4.286 5.315 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.251 2.849 6.364 1.00 0.00 H new ATOM 264 N ARG B 17 -0.894 2.794 7.416 1.00 0.00 N ATOM 265 CA ARG B 17 0.443 2.716 8.017 1.00 0.00 C ATOM 266 C ARG B 17 1.504 2.602 6.943 1.00 0.00 C ATOM 267 O ARG B 17 2.477 3.362 6.923 1.00 0.00 O ATOM 268 CB ARG B 17 0.549 1.502 8.968 1.00 0.00 C ATOM 269 CG ARG B 17 -0.198 1.609 10.299 1.00 0.00 C ATOM 270 CD ARG B 17 0.441 2.627 11.241 1.00 0.00 C ATOM 271 NE ARG B 17 0.294 4.015 10.782 1.00 0.00 N ATOM 272 CZ ARG B 17 1.304 4.876 10.592 1.00 0.00 C ATOM 273 NH1 ARG B 17 2.571 4.456 10.635 1.00 0.00 N ATOM 274 NH2 ARG B 17 1.037 6.143 10.307 1.00 0.00 N ATOM 0 H ARG B 17 -1.547 2.099 7.778 1.00 0.00 H new ATOM 0 HA ARG B 17 0.603 3.631 8.588 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.181 0.622 8.440 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.603 1.327 9.182 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -1.234 1.892 10.110 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -0.217 0.632 10.782 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -0.008 2.529 12.229 1.00 0.00 H new ATOM 0 HD3 ARG B 17 1.501 2.397 11.348 1.00 0.00 H new ATOM 0 HE ARG B 17 -0.651 4.350 10.593 1.00 0.00 H new ATOM 0 HH11 ARG B 17 2.777 3.473 10.814 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.333 5.118 10.489 1.00 0.00 H new ATOM 0 HH21 ARG B 17 0.069 6.456 10.234 1.00 0.00 H new ATOM 0 HH22 ARG B 17 1.800 6.805 10.161 1.00 0.00 H new ATOM 288 N ALA B 18 1.286 1.670 6.048 1.00 0.00 N ATOM 289 CA ALA B 18 2.192 1.414 4.951 1.00 0.00 C ATOM 290 C ALA B 18 2.235 2.596 3.994 1.00 0.00 C ATOM 291 O ALA B 18 3.303 3.090 3.670 1.00 0.00 O ATOM 292 CB ALA B 18 1.799 0.137 4.220 1.00 0.00 C ATOM 0 H ALA B 18 0.468 1.061 6.059 1.00 0.00 H new ATOM 0 HA ALA B 18 3.193 1.279 5.360 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.492 -0.039 3.398 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.835 -0.704 4.912 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.788 0.240 3.826 1.00 0.00 H new ATOM 298 N GLN B 19 1.058 3.053 3.586 1.00 0.00 N ATOM 299 CA GLN B 19 0.886 4.178 2.662 1.00 0.00 C ATOM 300 C GLN B 19 1.670 5.411 3.119 1.00 0.00 C ATOM 301 O GLN B 19 2.499 5.941 2.387 1.00 0.00 O ATOM 302 CB GLN B 19 -0.588 4.530 2.600 1.00 0.00 C ATOM 303 CG GLN B 19 -1.406 3.538 1.818 1.00 0.00 C ATOM 304 CD GLN B 19 -2.880 3.809 1.870 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.392 4.383 2.829 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.587 3.358 0.866 1.00 0.00 N ATOM 0 H GLN B 19 0.174 2.646 3.892 1.00 0.00 H new ATOM 0 HA GLN B 19 1.263 3.880 1.684 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -0.982 4.595 3.614 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.700 5.517 2.151 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.079 3.548 0.778 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.214 2.536 2.203 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.125 2.887 0.088 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.600 3.478 0.861 1.00 0.00 H new ATOM 315 N ILE B 20 1.405 5.840 4.339 1.00 0.00 N ATOM 316 CA ILE B 20 2.070 7.002 4.939 1.00 0.00 C ATOM 317 C ILE B 20 3.590 6.808 5.010 1.00 0.00 C ATOM 318 O ILE B 20 4.361 7.750 4.767 1.00 0.00 O ATOM 319 CB ILE B 20 1.495 7.324 6.350 1.00 0.00 C ATOM 320 CG1 ILE B 20 0.016 7.696 6.228 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.281 8.452 7.041 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.659 7.958 7.546 1.00 0.00 C ATOM 0 H ILE B 20 0.721 5.396 4.952 1.00 0.00 H new ATOM 0 HA ILE B 20 1.869 7.853 4.289 1.00 0.00 H new ATOM 0 HB ILE B 20 1.595 6.434 6.971 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.074 8.584 5.602 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.510 6.890 5.716 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.850 8.648 8.023 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.323 8.152 7.156 1.00 0.00 H new ATOM 0 HG23 ILE B 20 2.228 9.356 6.435 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.704 8.215 7.375 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.602 7.065 8.168 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.160 8.784 8.052 1.00 0.00 H new ATOM 334 N ALA B 21 4.018 5.591 5.303 1.00 0.00 N ATOM 335 CA ALA B 21 5.439 5.269 5.350 1.00 0.00 C ATOM 336 C ALA B 21 6.059 5.427 3.967 1.00 0.00 C ATOM 337 O ALA B 21 7.199 5.873 3.826 1.00 0.00 O ATOM 338 CB ALA B 21 5.651 3.862 5.872 1.00 0.00 C ATOM 0 H ALA B 21 3.401 4.806 5.513 1.00 0.00 H new ATOM 0 HA ALA B 21 5.930 5.962 6.033 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.718 3.641 5.899 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.238 3.781 6.877 1.00 0.00 H new ATOM 0 HB3 ALA B 21 5.150 3.151 5.215 1.00 0.00 H new ATOM 344 N ILE B 22 5.289 5.085 2.955 1.00 0.00 N ATOM 345 CA ILE B 22 5.704 5.231 1.574 1.00 0.00 C ATOM 346 C ILE B 22 5.745 6.707 1.203 1.00 0.00 C ATOM 347 O ILE B 22 6.727 7.196 0.663 1.00 0.00 O ATOM 348 CB ILE B 22 4.716 4.537 0.599 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.551 3.055 0.938 1.00 0.00 C ATOM 350 CG2 ILE B 22 5.180 4.714 -0.844 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.548 2.330 0.062 1.00 0.00 C ATOM 0 H ILE B 22 4.353 4.696 3.067 1.00 0.00 H new ATOM 0 HA ILE B 22 6.687 4.769 1.485 1.00 0.00 H new ATOM 0 HB ILE B 22 3.741 5.012 0.711 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.519 2.562 0.848 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.242 2.963 1.979 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.477 4.222 -1.515 1.00 0.00 H new ATOM 0 HG22 ILE B 22 5.227 5.776 -1.083 1.00 0.00 H new ATOM 0 HG23 ILE B 22 6.168 4.271 -0.965 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.489 1.285 0.365 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.568 2.795 0.169 1.00 0.00 H new ATOM 0 HD13 ILE B 22 3.865 2.388 -0.979 1.00 0.00 H new ATOM 525 N ALA A 5 -11.375 0.015 -3.560 1.00 0.00 N ATOM 526 CA ALA A 5 -10.969 -1.213 -4.200 1.00 0.00 C ATOM 527 C ALA A 5 -9.601 -1.654 -3.707 1.00 0.00 C ATOM 528 O ALA A 5 -9.453 -2.785 -3.293 1.00 0.00 O ATOM 529 CB ALA A 5 -10.973 -1.070 -5.711 1.00 0.00 C ATOM 0 HA ALA A 5 -11.693 -1.983 -3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.663 -2.011 -6.166 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.978 -0.817 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.281 -0.280 -6.004 1.00 0.00 H new ATOM 535 N LEU A 6 -8.608 -0.738 -3.723 1.00 0.00 N ATOM 536 CA LEU A 6 -7.237 -1.051 -3.237 1.00 0.00 C ATOM 537 C LEU A 6 -7.293 -1.626 -1.830 1.00 0.00 C ATOM 538 O LEU A 6 -6.632 -2.637 -1.525 1.00 0.00 O ATOM 539 CB LEU A 6 -6.336 0.205 -3.224 1.00 0.00 C ATOM 540 CG LEU A 6 -4.920 -0.005 -2.633 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.084 -0.924 -3.507 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.205 1.318 -2.385 1.00 0.00 C ATOM 0 H LEU A 6 -8.724 0.217 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.812 -1.782 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.235 0.571 -4.246 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.838 0.987 -2.654 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.048 -0.491 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.097 -1.050 -3.063 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.573 -1.895 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.982 -0.488 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.216 1.125 -1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.105 1.859 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.783 1.917 -1.681 1.00 0.00 H new ATOM 554 N ALA A 7 -8.103 -0.988 -1.005 1.00 0.00 N ATOM 555 CA ALA A 7 -8.316 -1.395 0.363 1.00 0.00 C ATOM 556 C ALA A 7 -8.826 -2.836 0.416 1.00 0.00 C ATOM 557 O ALA A 7 -8.246 -3.691 1.085 1.00 0.00 O ATOM 558 CB ALA A 7 -9.303 -0.446 1.017 1.00 0.00 C ATOM 0 H ALA A 7 -8.637 -0.162 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.372 -1.356 0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.468 -0.749 2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.903 0.568 0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.249 -0.474 0.475 1.00 0.00 H new ATOM 564 N ASN A 8 -9.865 -3.092 -0.354 1.00 0.00 N ATOM 565 CA ASN A 8 -10.500 -4.409 -0.446 1.00 0.00 C ATOM 566 C ASN A 8 -9.508 -5.457 -0.965 1.00 0.00 C ATOM 567 O ASN A 8 -9.331 -6.517 -0.372 1.00 0.00 O ATOM 568 CB ASN A 8 -11.711 -4.323 -1.393 1.00 0.00 C ATOM 569 CG ASN A 8 -12.454 -5.633 -1.580 1.00 0.00 C ATOM 570 OD1 ASN A 8 -12.510 -6.475 -0.694 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.022 -5.815 -2.736 1.00 0.00 N ATOM 0 H ASN A 8 -10.305 -2.387 -0.945 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.828 -4.712 0.548 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.406 -3.577 -1.008 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.371 -3.970 -2.367 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.532 -6.678 -2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.958 -5.094 -3.455 1.00 0.00 H new ATOM 578 N LYS A 9 -8.835 -5.111 -2.032 1.00 0.00 N ATOM 579 CA LYS A 9 -7.883 -5.981 -2.708 1.00 0.00 C ATOM 580 C LYS A 9 -6.752 -6.422 -1.805 1.00 0.00 C ATOM 581 O LYS A 9 -6.481 -7.610 -1.697 1.00 0.00 O ATOM 582 CB LYS A 9 -7.329 -5.278 -3.944 1.00 0.00 C ATOM 583 CG LYS A 9 -8.350 -5.058 -5.050 1.00 0.00 C ATOM 584 CD LYS A 9 -7.839 -4.096 -6.129 1.00 0.00 C ATOM 585 CE LYS A 9 -6.528 -4.550 -6.757 1.00 0.00 C ATOM 586 NZ LYS A 9 -6.615 -5.895 -7.343 1.00 0.00 N ATOM 0 H LYS A 9 -8.930 -4.196 -2.472 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.420 -6.882 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.920 -4.313 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.501 -5.866 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.599 -6.015 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.270 -4.662 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.595 -3.998 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.703 -3.107 -5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.235 -3.840 -7.530 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.744 -4.538 -6.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.718 -6.127 -7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.800 -6.590 -6.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.389 -5.922 -8.038 1.00 0.00 H new ATOM 600 N CYS A 10 -6.130 -5.495 -1.135 1.00 0.00 N ATOM 601 CA CYS A 10 -4.984 -5.821 -0.302 1.00 0.00 C ATOM 602 C CYS A 10 -5.432 -6.592 0.936 1.00 0.00 C ATOM 603 O CYS A 10 -4.692 -7.415 1.482 1.00 0.00 O ATOM 604 CB CYS A 10 -4.257 -4.547 0.096 1.00 0.00 C ATOM 605 SG CYS A 10 -2.553 -4.814 0.662 1.00 0.00 S ATOM 0 H CYS A 10 -6.387 -4.508 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.300 -6.452 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.243 -3.868 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.819 -4.053 0.889 1.00 0.00 H new ATOM 610 N CYS A 11 -6.667 -6.363 1.326 1.00 0.00 N ATOM 611 CA CYS A 11 -7.246 -6.987 2.490 1.00 0.00 C ATOM 612 C CYS A 11 -7.587 -8.454 2.173 1.00 0.00 C ATOM 613 O CYS A 11 -7.625 -9.310 3.065 1.00 0.00 O ATOM 614 CB CYS A 11 -8.501 -6.189 2.888 1.00 0.00 C ATOM 615 SG CYS A 11 -9.174 -6.481 4.564 1.00 0.00 S ATOM 0 H CYS A 11 -7.302 -5.732 0.837 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.544 -6.985 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.271 -5.128 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.286 -6.409 2.165 1.00 0.00 H new ATOM 620 N HIS A 12 -7.815 -8.748 0.894 1.00 0.00 N ATOM 621 CA HIS A 12 -8.148 -10.108 0.487 1.00 0.00 C ATOM 622 C HIS A 12 -6.975 -10.846 -0.126 1.00 0.00 C ATOM 623 O HIS A 12 -6.574 -11.900 0.362 1.00 0.00 O ATOM 624 CB HIS A 12 -9.360 -10.132 -0.447 1.00 0.00 C ATOM 625 CG HIS A 12 -10.649 -9.828 0.252 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.699 -10.707 0.372 1.00 0.00 N ATOM 627 CD2 HIS A 12 -11.034 -8.710 0.881 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.668 -10.105 1.061 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.310 -8.878 1.399 1.00 0.00 N ATOM 0 H HIS A 12 -7.776 -8.071 0.132 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.409 -10.642 1.401 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.208 -9.408 -1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.431 -11.114 -0.915 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.440 -7.812 0.971 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.617 -10.558 1.309 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.856 -8.199 1.929 1.00 0.00 H new ATOM 637 N VAL A 13 -6.430 -10.310 -1.180 1.00 0.00 N ATOM 638 CA VAL A 13 -5.341 -10.966 -1.881 1.00 0.00 C ATOM 639 C VAL A 13 -3.993 -10.321 -1.592 1.00 0.00 C ATOM 640 O VAL A 13 -2.996 -11.006 -1.372 1.00 0.00 O ATOM 641 CB VAL A 13 -5.593 -11.057 -3.406 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.745 -12.005 -3.693 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.896 -9.695 -4.018 1.00 0.00 C ATOM 0 H VAL A 13 -6.717 -9.417 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.307 -11.984 -1.492 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.678 -11.436 -3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.912 -12.060 -4.769 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.503 -12.997 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.648 -11.639 -3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.066 -9.807 -5.089 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.787 -9.276 -3.551 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.052 -9.026 -3.853 1.00 0.00 H new ATOM 653 N GLY A 14 -3.970 -9.029 -1.621 1.00 0.00 N ATOM 654 CA GLY A 14 -2.780 -8.283 -1.314 1.00 0.00 C ATOM 655 C GLY A 14 -2.595 -7.150 -2.274 1.00 0.00 C ATOM 656 O GLY A 14 -3.392 -6.993 -3.210 1.00 0.00 O ATOM 0 H GLY A 14 -4.777 -8.452 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.841 -7.896 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.913 -8.942 -1.353 1.00 0.00 H new ATOM 660 N CYS A 15 -1.594 -6.353 -2.057 1.00 0.00 N ATOM 661 CA CYS A 15 -1.356 -5.208 -2.894 1.00 0.00 C ATOM 662 C CYS A 15 0.115 -4.975 -3.114 1.00 0.00 C ATOM 663 O CYS A 15 0.957 -5.386 -2.299 1.00 0.00 O ATOM 664 CB CYS A 15 -1.988 -3.964 -2.276 1.00 0.00 C ATOM 665 SG CYS A 15 -1.462 -3.594 -0.547 1.00 0.00 S ATOM 0 H CYS A 15 -0.920 -6.473 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.814 -5.408 -3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.750 -3.105 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.072 -4.080 -2.292 1.00 0.00 H new ATOM 670 N THR A 16 0.424 -4.329 -4.208 1.00 0.00 N ATOM 671 CA THR A 16 1.757 -3.982 -4.534 1.00 0.00 C ATOM 672 C THR A 16 2.071 -2.616 -3.956 1.00 0.00 C ATOM 673 O THR A 16 1.217 -1.748 -3.899 1.00 0.00 O ATOM 674 CB THR A 16 1.988 -4.032 -6.056 1.00 0.00 C ATOM 675 OG1 THR A 16 0.891 -3.405 -6.725 1.00 0.00 O ATOM 676 CG2 THR A 16 2.124 -5.467 -6.534 1.00 0.00 C ATOM 0 H THR A 16 -0.264 -4.031 -4.900 1.00 0.00 H new ATOM 0 HA THR A 16 2.439 -4.710 -4.094 1.00 0.00 H new ATOM 0 HB THR A 16 2.913 -3.503 -6.286 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.038 -3.435 -7.693 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.286 -5.478 -7.612 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.971 -5.938 -6.035 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.213 -6.017 -6.299 1.00 0.00 H new ATOM 684 N LYS A 17 3.277 -2.446 -3.535 1.00 0.00 N ATOM 685 CA LYS A 17 3.728 -1.251 -2.807 1.00 0.00 C ATOM 686 C LYS A 17 3.535 0.042 -3.619 1.00 0.00 C ATOM 687 O LYS A 17 3.072 1.044 -3.073 1.00 0.00 O ATOM 688 CB LYS A 17 5.172 -1.481 -2.380 1.00 0.00 C ATOM 689 CG LYS A 17 5.613 -0.785 -1.118 1.00 0.00 C ATOM 690 CD LYS A 17 4.827 -1.294 0.086 1.00 0.00 C ATOM 691 CE LYS A 17 5.370 -0.750 1.394 1.00 0.00 C ATOM 692 NZ LYS A 17 6.776 -1.147 1.615 1.00 0.00 N ATOM 0 H LYS A 17 4.015 -3.136 -3.678 1.00 0.00 H new ATOM 0 HA LYS A 17 3.112 -1.103 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.324 -2.553 -2.251 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.824 -1.162 -3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.678 -0.952 -0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.471 0.291 -1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.780 -1.008 -0.018 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.860 -2.383 0.106 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.296 0.337 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.757 -1.111 2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.940 -1.292 2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.972 -2.031 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.407 -0.398 1.265 1.00 0.00 H new ATOM 706 N ARG A 18 3.827 0.017 -4.913 1.00 0.00 N ATOM 707 CA ARG A 18 3.569 1.196 -5.757 1.00 0.00 C ATOM 708 C ARG A 18 2.076 1.445 -5.940 1.00 0.00 C ATOM 709 O ARG A 18 1.657 2.561 -6.220 1.00 0.00 O ATOM 710 CB ARG A 18 4.265 1.119 -7.111 1.00 0.00 C ATOM 711 CG ARG A 18 5.755 1.434 -7.083 1.00 0.00 C ATOM 712 CD ARG A 18 6.005 2.899 -6.739 1.00 0.00 C ATOM 713 NE ARG A 18 5.319 3.788 -7.688 1.00 0.00 N ATOM 714 CZ ARG A 18 4.968 5.059 -7.460 1.00 0.00 C ATOM 715 NH1 ARG A 18 5.382 5.693 -6.354 1.00 0.00 N ATOM 716 NH2 ARG A 18 4.239 5.714 -8.365 1.00 0.00 N ATOM 0 H ARG A 18 4.233 -0.782 -5.400 1.00 0.00 H new ATOM 0 HA ARG A 18 3.997 2.043 -5.221 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.128 0.117 -7.518 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.775 1.811 -7.796 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.250 0.797 -6.350 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.196 1.206 -8.054 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.656 3.103 -5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.076 3.102 -6.754 1.00 0.00 H new ATOM 0 HE ARG A 18 5.090 3.401 -8.603 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.970 5.207 -5.677 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.109 6.662 -6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.952 5.246 -9.225 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.968 6.683 -8.197 1.00 0.00 H new ATOM 730 N SER A 19 1.289 0.421 -5.723 1.00 0.00 N ATOM 731 CA SER A 19 -0.138 0.516 -5.857 1.00 0.00 C ATOM 732 C SER A 19 -0.681 1.313 -4.667 1.00 0.00 C ATOM 733 O SER A 19 -1.554 2.159 -4.824 1.00 0.00 O ATOM 734 CB SER A 19 -0.761 -0.894 -5.958 1.00 0.00 C ATOM 735 OG SER A 19 -2.151 -0.867 -6.241 1.00 0.00 O ATOM 0 H SER A 19 1.623 -0.503 -5.448 1.00 0.00 H new ATOM 0 HA SER A 19 -0.407 1.039 -6.775 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.248 -1.457 -6.738 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.597 -1.426 -5.021 1.00 0.00 H new ATOM 0 HG SER A 19 -2.492 -1.784 -6.295 1.00 0.00 H new ATOM 741 N LEU A 20 -0.109 1.100 -3.471 1.00 0.00 N ATOM 742 CA LEU A 20 -0.527 1.923 -2.334 1.00 0.00 C ATOM 743 C LEU A 20 0.031 3.299 -2.514 1.00 0.00 C ATOM 744 O LEU A 20 -0.627 4.285 -2.225 1.00 0.00 O ATOM 745 CB LEU A 20 -0.132 1.417 -0.912 1.00 0.00 C ATOM 746 CG LEU A 20 -0.410 -0.037 -0.519 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.638 -0.952 -1.066 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.476 -0.174 0.986 1.00 0.00 C ATOM 0 H LEU A 20 0.608 0.401 -3.274 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.616 1.883 -2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.938 1.588 -0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.640 2.053 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.372 -0.320 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.415 -1.978 -0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.651 -0.881 -2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.613 -0.665 -0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.674 -1.213 1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.474 0.135 1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.276 0.457 1.374 1.00 0.00 H new ATOM 760 N ALA A 21 1.231 3.342 -3.042 1.00 0.00 N ATOM 761 CA ALA A 21 1.968 4.595 -3.267 1.00 0.00 C ATOM 762 C ALA A 21 1.226 5.572 -4.184 1.00 0.00 C ATOM 763 O ALA A 21 1.273 6.787 -3.978 1.00 0.00 O ATOM 764 CB ALA A 21 3.340 4.305 -3.845 1.00 0.00 C ATOM 0 H ALA A 21 1.741 2.509 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 21 2.063 5.073 -2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.873 5.242 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.903 3.682 -3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.231 3.782 -4.795 1.00 0.00 H new ATOM 770 N ARG A 22 0.527 5.042 -5.174 1.00 0.00 N ATOM 771 CA ARG A 22 -0.154 5.885 -6.159 1.00 0.00 C ATOM 772 C ARG A 22 -1.505 6.400 -5.655 1.00 0.00 C ATOM 773 O ARG A 22 -2.169 7.195 -6.328 1.00 0.00 O ATOM 774 CB ARG A 22 -0.318 5.168 -7.505 1.00 0.00 C ATOM 775 CG ARG A 22 -1.198 3.937 -7.459 1.00 0.00 C ATOM 776 CD ARG A 22 -1.399 3.351 -8.840 1.00 0.00 C ATOM 777 NE ARG A 22 -2.054 4.302 -9.753 1.00 0.00 N ATOM 778 CZ ARG A 22 -2.291 4.083 -11.051 1.00 0.00 C ATOM 779 NH1 ARG A 22 -1.972 2.906 -11.597 1.00 0.00 N ATOM 780 NH2 ARG A 22 -2.862 5.039 -11.794 1.00 0.00 N ATOM 0 H ARG A 22 0.413 4.039 -5.322 1.00 0.00 H new ATOM 0 HA ARG A 22 0.489 6.752 -6.311 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.735 5.870 -8.227 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.668 4.881 -7.871 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.747 3.189 -6.807 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.165 4.195 -7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.434 3.058 -9.253 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.002 2.446 -8.766 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.350 5.198 -9.366 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.548 2.176 -11.024 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.152 2.737 -12.587 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.115 5.932 -11.370 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.044 4.875 -12.784 1.00 0.00 H new