USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= -1.22 (180deg=-1.45) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.289 -19.661 -12.870 1.00 0.00 N ATOM 125 CA GLY A 9 -0.685 -19.328 -14.153 1.00 0.00 C ATOM 126 C GLY A 9 0.676 -18.660 -13.965 1.00 0.00 C ATOM 127 O GLY A 9 1.554 -18.766 -14.821 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.570 -20.233 -14.750 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.346 -18.662 -14.708 1.00 0.00 H new ATOM 131 N LEU A 10 0.836 -17.965 -12.845 1.00 0.00 N ATOM 132 CA LEU A 10 2.083 -17.269 -12.551 1.00 0.00 C ATOM 133 C LEU A 10 3.238 -18.252 -12.408 1.00 0.00 C ATOM 134 O LEU A 10 4.350 -17.976 -12.856 1.00 0.00 O ATOM 135 CB LEU A 10 1.922 -16.445 -11.273 1.00 0.00 C ATOM 136 CG LEU A 10 3.225 -15.662 -10.950 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.882 -14.280 -10.380 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.065 -16.422 -9.912 1.00 0.00 C ATOM 0 H LEU A 10 0.119 -17.868 -12.126 1.00 0.00 H new ATOM 0 HA LEU A 10 2.314 -16.603 -13.382 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.093 -15.747 -11.388 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.672 -17.103 -10.440 1.00 0.00 H new ATOM 0 HG LEU A 10 3.793 -15.555 -11.874 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.802 -13.740 -10.157 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.300 -13.719 -11.111 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.300 -14.398 -9.466 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.974 -15.860 -9.697 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.488 -16.543 -8.995 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.330 -17.403 -10.306 1.00 0.00 H new ATOM 150 N ILE A 11 2.977 -19.396 -11.783 1.00 0.00 N ATOM 151 CA ILE A 11 4.017 -20.400 -11.590 1.00 0.00 C ATOM 152 C ILE A 11 4.551 -20.858 -12.940 1.00 0.00 C ATOM 153 O ILE A 11 5.755 -20.941 -13.124 1.00 0.00 O ATOM 154 CB ILE A 11 3.441 -21.599 -10.804 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.404 -21.275 -9.304 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.298 -22.853 -11.024 1.00 0.00 C ATOM 157 CD1 ILE A 11 2.728 -19.925 -9.073 1.00 0.00 C ATOM 0 H ILE A 11 2.064 -19.649 -11.405 1.00 0.00 H new ATOM 0 HA ILE A 11 4.838 -19.966 -11.020 1.00 0.00 H new ATOM 0 HB ILE A 11 2.431 -21.788 -11.166 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.865 -22.056 -8.769 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.418 -21.256 -8.903 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.875 -23.686 -10.462 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.313 -23.102 -12.085 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.315 -22.663 -10.681 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.708 -19.706 -8.005 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.285 -19.145 -9.593 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.708 -19.959 -9.456 1.00 0.00 H new ATOM 169 N LEU A 12 3.662 -21.129 -13.880 1.00 0.00 N ATOM 170 CA LEU A 12 4.082 -21.568 -15.195 1.00 0.00 C ATOM 171 C LEU A 12 4.959 -20.515 -15.842 1.00 0.00 C ATOM 172 O LEU A 12 6.001 -20.835 -16.405 1.00 0.00 O ATOM 173 CB LEU A 12 2.852 -21.819 -16.059 1.00 0.00 C ATOM 174 CG LEU A 12 3.267 -22.147 -17.518 1.00 0.00 C ATOM 175 CD1 LEU A 12 2.405 -23.291 -18.067 1.00 0.00 C ATOM 176 CD2 LEU A 12 3.075 -20.908 -18.409 1.00 0.00 C ATOM 0 H LEU A 12 2.652 -21.053 -13.757 1.00 0.00 H new ATOM 0 HA LEU A 12 4.656 -22.490 -15.100 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.273 -22.645 -15.646 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.207 -20.940 -16.047 1.00 0.00 H new ATOM 0 HG LEU A 12 4.315 -22.445 -17.521 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.705 -23.513 -19.091 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.541 -24.178 -17.449 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.356 -22.996 -18.052 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.368 -21.146 -19.431 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.028 -20.607 -18.393 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.693 -20.092 -18.035 1.00 0.00 H new ATOM 188 N ILE A 13 4.544 -19.264 -15.730 1.00 0.00 N ATOM 189 CA ILE A 13 5.313 -18.160 -16.286 1.00 0.00 C ATOM 190 C ILE A 13 6.639 -18.018 -15.558 1.00 0.00 C ATOM 191 O ILE A 13 7.673 -17.756 -16.171 1.00 0.00 O ATOM 192 CB ILE A 13 4.514 -16.847 -16.170 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.467 -16.785 -17.291 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.455 -15.634 -16.272 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.497 -15.633 -17.027 1.00 0.00 C ATOM 0 H ILE A 13 3.682 -18.987 -15.261 1.00 0.00 H new ATOM 0 HA ILE A 13 5.508 -18.370 -17.338 1.00 0.00 H new ATOM 0 HB ILE A 13 4.016 -16.821 -15.201 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.959 -16.646 -18.254 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.922 -17.727 -17.345 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.875 -14.715 -16.188 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.189 -15.674 -15.467 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.969 -15.652 -17.233 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.755 -15.592 -17.825 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.995 -15.791 -16.072 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.048 -14.693 -16.995 1.00 0.00 H new ATOM 207 N PHE A 14 6.591 -18.142 -14.247 1.00 0.00 N ATOM 208 CA PHE A 14 7.782 -17.973 -13.451 1.00 0.00 C ATOM 209 C PHE A 14 8.859 -18.953 -13.905 1.00 0.00 C ATOM 210 O PHE A 14 10.034 -18.604 -14.008 1.00 0.00 O ATOM 211 CB PHE A 14 7.439 -18.187 -11.978 1.00 0.00 C ATOM 212 CG PHE A 14 8.385 -17.400 -11.097 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.690 -17.852 -10.882 1.00 0.00 C ATOM 214 CD2 PHE A 14 7.950 -16.208 -10.506 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.560 -17.108 -10.074 1.00 0.00 C ATOM 216 CE2 PHE A 14 8.820 -15.465 -9.702 1.00 0.00 C ATOM 217 CZ PHE A 14 10.125 -15.916 -9.486 1.00 0.00 C ATOM 0 H PHE A 14 5.746 -18.357 -13.717 1.00 0.00 H new ATOM 0 HA PHE A 14 8.169 -16.962 -13.580 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.412 -17.876 -11.788 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.502 -19.247 -11.734 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.027 -18.772 -11.337 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.941 -15.862 -10.671 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.568 -17.456 -9.905 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.484 -14.544 -9.249 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.798 -15.344 -8.865 1.00 0.00 H new ATOM 227 N VAL A 15 8.436 -20.178 -14.177 1.00 0.00 N ATOM 228 CA VAL A 15 9.347 -21.223 -14.625 1.00 0.00 C ATOM 229 C VAL A 15 10.069 -20.780 -15.887 1.00 0.00 C ATOM 230 O VAL A 15 11.267 -20.991 -16.038 1.00 0.00 O ATOM 231 CB VAL A 15 8.557 -22.503 -14.902 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.543 -23.660 -15.129 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.626 -22.815 -13.700 1.00 0.00 C ATOM 0 H VAL A 15 7.464 -20.475 -14.095 1.00 0.00 H new ATOM 0 HA VAL A 15 10.085 -21.413 -13.846 1.00 0.00 H new ATOM 0 HB VAL A 15 7.942 -22.374 -15.792 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.988 -24.577 -15.327 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.182 -23.431 -15.982 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.158 -23.793 -14.239 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.065 -23.728 -13.902 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.226 -22.949 -12.800 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.932 -21.988 -13.553 1.00 0.00 H new ATOM 243 N ILE A 16 9.335 -20.160 -16.789 1.00 0.00 N ATOM 244 CA ILE A 16 9.934 -19.688 -18.038 1.00 0.00 C ATOM 245 C ILE A 16 11.159 -18.832 -17.743 1.00 0.00 C ATOM 246 O ILE A 16 12.135 -18.853 -18.482 1.00 0.00 O ATOM 247 CB ILE A 16 8.932 -18.862 -18.833 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.634 -19.656 -19.011 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.521 -18.508 -20.200 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.912 -21.028 -19.644 1.00 0.00 C ATOM 0 H ILE A 16 8.338 -19.970 -16.691 1.00 0.00 H new ATOM 0 HA ILE A 16 10.227 -20.560 -18.623 1.00 0.00 H new ATOM 0 HB ILE A 16 8.715 -17.941 -18.292 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.149 -19.789 -18.044 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.943 -19.094 -19.640 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.800 -17.917 -20.765 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.436 -17.931 -20.064 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.747 -19.423 -20.747 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.975 -21.572 -19.760 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.375 -20.891 -20.621 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.584 -21.596 -19.001 1.00 0.00 H new ATOM 262 N ALA A 17 11.094 -18.078 -16.663 1.00 0.00 N ATOM 263 CA ALA A 17 12.207 -17.218 -16.265 1.00 0.00 C ATOM 264 C ALA A 17 13.350 -18.062 -15.699 1.00 0.00 C ATOM 265 O ALA A 17 14.519 -17.696 -15.783 1.00 0.00 O ATOM 266 CB ALA A 17 11.714 -16.194 -15.224 1.00 0.00 C ATOM 0 H ALA A 17 10.286 -18.039 -16.042 1.00 0.00 H new ATOM 0 HA ALA A 17 12.583 -16.682 -17.136 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.542 -15.551 -14.925 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.921 -15.586 -15.659 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.330 -16.720 -14.350 1.00 0.00 H new ATOM 272 N LEU A 18 12.991 -19.177 -15.097 1.00 0.00 N ATOM 273 CA LEU A 18 13.970 -20.057 -14.494 1.00 0.00 C ATOM 274 C LEU A 18 14.849 -20.738 -15.534 1.00 0.00 C ATOM 275 O LEU A 18 16.052 -20.897 -15.330 1.00 0.00 O ATOM 276 CB LEU A 18 13.249 -21.107 -13.656 1.00 0.00 C ATOM 277 CG LEU A 18 12.443 -20.466 -12.515 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.088 -21.548 -11.515 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.245 -19.383 -11.808 1.00 0.00 C ATOM 0 H LEU A 18 12.026 -19.496 -15.012 1.00 0.00 H new ATOM 0 HA LEU A 18 14.624 -19.453 -13.865 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.581 -21.686 -14.294 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.977 -21.804 -13.241 1.00 0.00 H new ATOM 0 HG LEU A 18 11.548 -20.007 -12.934 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.515 -21.113 -10.696 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.492 -22.317 -12.007 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.002 -21.994 -11.122 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.645 -18.951 -11.007 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.152 -19.818 -11.388 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.513 -18.604 -12.522 1.00 0.00 H new ATOM 291 N ILE A 19 14.256 -21.152 -16.634 1.00 0.00 N ATOM 292 CA ILE A 19 15.027 -21.829 -17.665 1.00 0.00 C ATOM 293 C ILE A 19 16.169 -20.923 -18.122 1.00 0.00 C ATOM 294 O ILE A 19 17.309 -21.360 -18.289 1.00 0.00 O ATOM 295 CB ILE A 19 14.106 -22.222 -18.839 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.960 -21.051 -19.836 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.725 -22.596 -18.282 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.792 -21.306 -20.797 1.00 0.00 C ATOM 0 H ILE A 19 13.263 -21.037 -16.839 1.00 0.00 H new ATOM 0 HA ILE A 19 15.460 -22.746 -17.264 1.00 0.00 H new ATOM 0 HB ILE A 19 14.544 -23.070 -19.366 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.795 -20.121 -19.292 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.884 -20.930 -20.401 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.065 -22.876 -19.103 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.825 -23.436 -17.595 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.303 -21.742 -17.752 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.704 -20.471 -21.492 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.974 -22.225 -21.355 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.867 -21.404 -20.228 1.00 0.00 H new ATOM 310 N ILE A 20 15.840 -19.654 -18.290 1.00 0.00 N ATOM 311 CA ILE A 20 16.807 -18.649 -18.694 1.00 0.00 C ATOM 312 C ILE A 20 17.641 -18.213 -17.490 1.00 0.00 C ATOM 313 O ILE A 20 18.869 -18.272 -17.527 1.00 0.00 O ATOM 314 CB ILE A 20 16.079 -17.462 -19.335 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.090 -16.346 -19.663 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.963 -16.943 -18.413 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.339 -15.063 -19.952 1.00 0.00 C ATOM 0 H ILE A 20 14.897 -19.292 -18.150 1.00 0.00 H new ATOM 0 HA ILE A 20 17.487 -19.069 -19.435 1.00 0.00 H new ATOM 0 HB ILE A 20 15.612 -17.793 -20.263 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.774 -16.201 -18.827 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.695 -16.629 -20.524 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.460 -16.101 -18.889 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.242 -17.740 -18.230 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.395 -16.620 -17.466 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.050 -14.270 -20.185 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.673 -15.215 -20.802 1.00 0.00 H new ATOM 0 HD13 ILE A 20 15.753 -14.780 -19.078 1.00 0.00 H new ATOM 329 N PHE A 21 16.972 -17.765 -16.428 1.00 0.00 N ATOM 330 CA PHE A 21 17.675 -17.314 -15.235 1.00 0.00 C ATOM 331 C PHE A 21 18.118 -18.496 -14.374 1.00 0.00 C ATOM 332 O PHE A 21 19.303 -18.829 -14.339 1.00 0.00 O ATOM 333 CB PHE A 21 16.796 -16.359 -14.423 1.00 0.00 C ATOM 334 CG PHE A 21 16.359 -15.191 -15.296 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.314 -14.380 -15.941 1.00 0.00 C ATOM 336 CD2 PHE A 21 14.995 -14.920 -15.470 1.00 0.00 C ATOM 337 CE1 PHE A 21 16.899 -13.315 -16.748 1.00 0.00 C ATOM 338 CE2 PHE A 21 14.586 -13.854 -16.279 1.00 0.00 C ATOM 339 CZ PHE A 21 15.537 -13.052 -16.918 1.00 0.00 C ATOM 0 H PHE A 21 15.955 -17.706 -16.372 1.00 0.00 H new ATOM 0 HA PHE A 21 18.569 -16.778 -15.555 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.922 -16.888 -14.044 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.346 -15.991 -13.557 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.367 -14.581 -15.812 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.257 -15.536 -14.978 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.633 -12.695 -17.241 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.534 -13.650 -16.410 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.219 -12.230 -17.542 1.00 0.00 H new ATOM 349 N GLY A 22 17.170 -19.137 -13.680 1.00 0.00 N ATOM 350 CA GLY A 22 17.492 -20.284 -12.830 1.00 0.00 C ATOM 351 C GLY A 22 17.149 -19.989 -11.366 1.00 0.00 C ATOM 352 O GLY A 22 17.269 -18.851 -10.916 1.00 0.00 O ATOM 0 H GLY A 22 16.182 -18.882 -13.691 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.939 -21.160 -13.169 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.552 -20.522 -12.919 1.00 0.00 H new ATOM 356 N PRO A 23 16.733 -20.984 -10.618 1.00 0.00 N ATOM 357 CA PRO A 23 16.379 -20.815 -9.178 1.00 0.00 C ATOM 358 C PRO A 23 17.616 -20.581 -8.313 1.00 0.00 C ATOM 359 O PRO A 23 17.503 -20.207 -7.149 1.00 0.00 O ATOM 360 CB PRO A 23 15.682 -22.133 -8.820 1.00 0.00 C ATOM 361 CG PRO A 23 16.276 -23.129 -9.755 1.00 0.00 C ATOM 362 CD PRO A 23 16.548 -22.379 -11.054 1.00 0.00 C ATOM 0 HA PRO A 23 15.749 -19.943 -9.002 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.860 -22.408 -7.780 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.602 -22.060 -8.950 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.196 -23.547 -9.346 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.594 -23.962 -9.922 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.435 -22.762 -11.560 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.717 -22.474 -11.753 1.00 0.00 H new ATOM 422 N PRO A 27 18.198 -16.068 -6.383 1.00 0.00 N ATOM 423 CA PRO A 27 18.538 -15.834 -4.945 1.00 0.00 C ATOM 424 C PRO A 27 19.943 -15.234 -4.766 1.00 0.00 C ATOM 425 O PRO A 27 20.201 -14.499 -3.810 1.00 0.00 O ATOM 426 CB PRO A 27 18.423 -17.235 -4.334 1.00 0.00 C ATOM 427 CG PRO A 27 17.545 -17.989 -5.271 1.00 0.00 C ATOM 428 CD PRO A 27 17.982 -17.508 -6.644 1.00 0.00 C ATOM 0 HA PRO A 27 17.883 -15.105 -4.467 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.401 -17.708 -4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 27 17.992 -17.196 -3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 27 17.677 -19.066 -5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 27 16.491 -17.777 -5.090 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.889 -18.006 -6.986 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.219 -17.680 -7.403 1.00 0.00 H new ATOM 436 N GLU A 28 20.837 -15.550 -5.691 1.00 0.00 N ATOM 437 CA GLU A 28 22.194 -15.030 -5.624 1.00 0.00 C ATOM 438 C GLU A 28 22.182 -13.525 -5.836 1.00 0.00 C ATOM 439 O GLU A 28 22.896 -12.787 -5.169 1.00 0.00 O ATOM 440 CB GLU A 28 23.068 -15.718 -6.685 1.00 0.00 C ATOM 441 CG GLU A 28 24.472 -15.117 -6.647 1.00 0.00 C ATOM 442 CD GLU A 28 25.399 -15.826 -7.632 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.905 -16.577 -8.456 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.598 -15.597 -7.552 1.00 0.00 O ATOM 0 H GLU A 28 20.650 -16.157 -6.489 1.00 0.00 H new ATOM 0 HA GLU A 28 22.612 -15.238 -4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.113 -16.791 -6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.630 -15.587 -7.675 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.423 -14.055 -6.888 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.878 -15.197 -5.639 1.00 0.00 H new ATOM 451 N ILE A 29 21.364 -13.080 -6.772 1.00 0.00 N ATOM 452 CA ILE A 29 21.266 -11.656 -7.069 1.00 0.00 C ATOM 453 C ILE A 29 20.692 -10.890 -5.876 1.00 0.00 C ATOM 454 O ILE A 29 21.171 -9.811 -5.528 1.00 0.00 O ATOM 455 CB ILE A 29 20.365 -11.457 -8.284 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.043 -12.050 -9.515 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.120 -9.967 -8.510 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.028 -12.150 -10.653 1.00 0.00 C ATOM 0 H ILE A 29 20.760 -13.676 -7.338 1.00 0.00 H new ATOM 0 HA ILE A 29 22.265 -11.272 -7.277 1.00 0.00 H new ATOM 0 HB ILE A 29 19.411 -11.955 -8.111 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.884 -11.426 -9.817 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.445 -13.036 -9.283 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.476 -9.832 -9.379 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.637 -9.540 -7.631 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.071 -9.464 -8.682 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.510 -12.574 -11.534 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.201 -12.792 -10.348 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.648 -11.156 -10.890 1.00 0.00 H new ATOM 470 N GLY A 30 19.658 -11.452 -5.262 1.00 0.00 N ATOM 471 CA GLY A 30 19.022 -10.807 -4.123 1.00 0.00 C ATOM 472 C GLY A 30 20.016 -10.622 -2.987 1.00 0.00 C ATOM 473 O GLY A 30 20.070 -9.565 -2.360 1.00 0.00 O ATOM 0 H GLY A 30 19.246 -12.345 -5.531 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.621 -9.839 -4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.180 -11.409 -3.782 1.00 0.00 H new ATOM 477 N ARG A 31 20.805 -11.655 -2.732 1.00 0.00 N ATOM 478 CA ARG A 31 21.798 -11.602 -1.673 1.00 0.00 C ATOM 479 C ARG A 31 22.843 -10.549 -1.974 1.00 0.00 C ATOM 480 O ARG A 31 23.228 -9.766 -1.105 1.00 0.00 O ATOM 481 CB ARG A 31 22.491 -12.945 -1.607 1.00 0.00 C ATOM 482 CG ARG A 31 21.523 -14.002 -1.088 1.00 0.00 C ATOM 483 CD ARG A 31 22.077 -15.375 -1.400 1.00 0.00 C ATOM 484 NE ARG A 31 21.409 -16.389 -0.587 1.00 0.00 N ATOM 485 CZ ARG A 31 21.528 -17.687 -0.857 1.00 0.00 C ATOM 486 NH1 ARG A 31 22.241 -18.083 -1.875 1.00 0.00 N ATOM 487 NH2 ARG A 31 20.925 -18.568 -0.105 1.00 0.00 N ATOM 0 H ARG A 31 20.776 -12.537 -3.243 1.00 0.00 H new ATOM 0 HA ARG A 31 21.304 -11.359 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.854 -13.226 -2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.361 -12.884 -0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.383 -13.888 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.545 -13.877 -1.552 1.00 0.00 H new ATOM 0 HD2 ARG A 31 21.939 -15.598 -2.458 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.150 -15.394 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 31 20.838 -16.095 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 31 22.710 -17.397 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.330 -19.078 -2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.363 -18.261 0.689 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.016 -19.563 -0.312 1.00 0.00 H new ATOM 501 N ALA A 32 23.310 -10.550 -3.211 1.00 0.00 N ATOM 502 CA ALA A 32 24.330 -9.598 -3.612 1.00 0.00 C ATOM 503 C ALA A 32 23.793 -8.177 -3.477 1.00 0.00 C ATOM 504 O ALA A 32 24.445 -7.307 -2.901 1.00 0.00 O ATOM 505 CB ALA A 32 24.756 -9.852 -5.056 1.00 0.00 C ATOM 0 H ALA A 32 23.005 -11.189 -3.945 1.00 0.00 H new ATOM 0 HA ALA A 32 25.197 -9.721 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.521 -9.130 -5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.158 -10.861 -5.145 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.893 -9.746 -5.714 1.00 0.00 H new ATOM 511 N ALA A 33 22.586 -7.959 -3.991 1.00 0.00 N ATOM 512 CA ALA A 33 21.953 -6.651 -3.897 1.00 0.00 C ATOM 513 C ALA A 33 21.676 -6.335 -2.441 1.00 0.00 C ATOM 514 O ALA A 33 21.626 -5.174 -2.035 1.00 0.00 O ATOM 515 CB ALA A 33 20.627 -6.650 -4.666 1.00 0.00 C ATOM 0 H ALA A 33 22.032 -8.666 -4.473 1.00 0.00 H new ATOM 0 HA ALA A 33 22.619 -5.902 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.162 -5.667 -4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.814 -6.882 -5.715 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.960 -7.401 -4.242 1.00 0.00 H new ATOM 521 N GLY A 34 21.468 -7.390 -1.665 1.00 0.00 N ATOM 522 CA GLY A 34 21.160 -7.232 -0.263 1.00 0.00 C ATOM 523 C GLY A 34 22.232 -6.406 0.441 1.00 0.00 C ATOM 524 O GLY A 34 21.926 -5.512 1.229 1.00 0.00 O ATOM 0 H GLY A 34 21.508 -8.357 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.190 -6.747 -0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.082 -8.212 0.209 1.00 0.00 H new ATOM 528 N ARG A 35 23.490 -6.718 0.147 1.00 0.00 N ATOM 529 CA ARG A 35 24.612 -6.005 0.750 1.00 0.00 C ATOM 530 C ARG A 35 24.653 -4.562 0.271 1.00 0.00 C ATOM 531 O ARG A 35 24.896 -3.642 1.050 1.00 0.00 O ATOM 532 CB ARG A 35 25.927 -6.705 0.392 1.00 0.00 C ATOM 533 CG ARG A 35 25.728 -8.224 0.434 1.00 0.00 C ATOM 534 CD ARG A 35 25.064 -8.632 1.754 1.00 0.00 C ATOM 535 NE ARG A 35 25.347 -10.029 2.059 1.00 0.00 N ATOM 536 CZ ARG A 35 24.618 -10.697 2.946 1.00 0.00 C ATOM 537 NH1 ARG A 35 23.627 -10.104 3.556 1.00 0.00 N ATOM 538 NH2 ARG A 35 24.891 -11.945 3.207 1.00 0.00 N ATOM 0 H ARG A 35 23.758 -7.457 -0.503 1.00 0.00 H new ATOM 0 HA ARG A 35 24.481 -6.009 1.832 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.255 -6.398 -0.601 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.710 -6.411 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.110 -8.541 -0.406 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.689 -8.728 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.427 -7.997 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.987 -8.479 1.688 1.00 0.00 H new ATOM 0 HE ARG A 35 26.117 -10.501 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.413 -9.128 3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 35 23.067 -10.617 4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 35 25.664 -12.408 2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.331 -12.458 3.888 1.00 0.00 H new ATOM 552 N THR A 36 24.406 -4.383 -1.017 1.00 0.00 N ATOM 553 CA THR A 36 24.408 -3.058 -1.617 1.00 0.00 C ATOM 554 C THR A 36 23.296 -2.206 -1.016 1.00 0.00 C ATOM 555 O THR A 36 23.489 -1.034 -0.716 1.00 0.00 O ATOM 556 CB THR A 36 24.218 -3.200 -3.136 1.00 0.00 C ATOM 557 OG1 THR A 36 25.445 -3.599 -3.729 1.00 0.00 O ATOM 558 CG2 THR A 36 23.754 -1.877 -3.749 1.00 0.00 C ATOM 0 H THR A 36 24.201 -5.141 -1.669 1.00 0.00 H new ATOM 0 HA THR A 36 25.358 -2.564 -1.415 1.00 0.00 H new ATOM 0 HB THR A 36 23.454 -3.954 -3.325 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.325 -3.692 -4.697 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.626 -1.999 -4.824 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.805 -1.582 -3.302 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.500 -1.106 -3.558 1.00 0.00 H new ATOM 566 N LEU A 37 22.129 -2.795 -0.863 1.00 0.00 N ATOM 567 CA LEU A 37 21.005 -2.071 -0.310 1.00 0.00 C ATOM 568 C LEU A 37 21.207 -1.774 1.165 1.00 0.00 C ATOM 569 O LEU A 37 20.796 -0.729 1.669 1.00 0.00 O ATOM 570 CB LEU A 37 19.742 -2.879 -0.497 1.00 0.00 C ATOM 571 CG LEU A 37 19.383 -2.920 -1.994 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.548 -4.164 -2.300 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.568 -1.674 -2.387 1.00 0.00 C ATOM 0 H LEU A 37 21.935 -3.765 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 37 20.921 -1.121 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 37 19.884 -3.891 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.925 -2.436 0.073 1.00 0.00 H new ATOM 0 HG LEU A 37 20.312 -2.945 -2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.299 -4.183 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.118 -5.057 -2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.630 -4.140 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.323 -1.719 -3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.648 -1.642 -1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.155 -0.778 -2.188 1.00 0.00 H new ATOM 585 N LEU A 38 21.826 -2.717 1.848 1.00 0.00 N ATOM 586 CA LEU A 38 22.071 -2.589 3.274 1.00 0.00 C ATOM 587 C LEU A 38 22.888 -1.343 3.555 1.00 0.00 C ATOM 588 O LEU A 38 22.633 -0.635 4.518 1.00 0.00 O ATOM 589 CB LEU A 38 22.842 -3.827 3.757 1.00 0.00 C ATOM 590 CG LEU A 38 23.221 -3.702 5.245 1.00 0.00 C ATOM 591 CD1 LEU A 38 22.024 -4.071 6.119 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.392 -4.639 5.552 1.00 0.00 C ATOM 0 H LEU A 38 22.171 -3.585 1.437 1.00 0.00 H new ATOM 0 HA LEU A 38 21.120 -2.510 3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.233 -4.719 3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.744 -3.953 3.159 1.00 0.00 H new ATOM 0 HG LEU A 38 23.512 -2.673 5.457 1.00 0.00 H new ATOM 0 HD11 LEU A 38 22.299 -3.980 7.170 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.194 -3.399 5.902 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.724 -5.098 5.910 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.661 -4.552 6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 38 24.102 -5.667 5.336 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.248 -4.366 4.935 1.00 0.00 H new ATOM 604 N GLU A 39 23.879 -1.084 2.738 1.00 0.00 N ATOM 605 CA GLU A 39 24.707 0.089 2.947 1.00 0.00 C ATOM 606 C GLU A 39 23.946 1.346 2.528 1.00 0.00 C ATOM 607 O GLU A 39 24.288 2.452 2.946 1.00 0.00 O ATOM 608 CB GLU A 39 26.016 -0.029 2.168 1.00 0.00 C ATOM 609 CG GLU A 39 25.701 -0.372 0.732 1.00 0.00 C ATOM 610 CD GLU A 39 26.957 -0.269 -0.126 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.003 -0.695 0.334 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.853 0.240 -1.231 1.00 0.00 O ATOM 0 H GLU A 39 24.133 -1.656 1.933 1.00 0.00 H new ATOM 0 HA GLU A 39 24.949 0.161 4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.571 0.908 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.649 -0.799 2.609 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.294 -1.382 0.673 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.935 0.303 0.350 1.00 0.00 H new ATOM 619 N PHE A 40 22.925 1.176 1.680 1.00 0.00 N ATOM 620 CA PHE A 40 22.151 2.317 1.196 1.00 0.00 C ATOM 621 C PHE A 40 21.410 3.022 2.330 1.00 0.00 C ATOM 622 O PHE A 40 21.454 4.247 2.447 1.00 0.00 O ATOM 623 CB PHE A 40 21.148 1.816 0.135 1.00 0.00 C ATOM 624 CG PHE A 40 21.268 2.609 -1.148 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.260 4.006 -1.104 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.387 1.943 -2.375 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.375 4.743 -2.287 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.502 2.680 -3.560 1.00 0.00 C ATOM 629 CZ PHE A 40 21.496 4.081 -3.515 1.00 0.00 C ATOM 0 H PHE A 40 22.621 0.271 1.321 1.00 0.00 H new ATOM 0 HA PHE A 40 22.835 3.045 0.759 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.327 0.760 -0.069 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.133 1.898 0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.165 4.516 -0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.390 0.863 -2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.370 5.822 -2.253 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.595 2.170 -4.507 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.585 4.650 -4.428 1.00 0.00 H new ATOM 639 N LYS A 41 20.721 2.244 3.146 1.00 0.00 N ATOM 640 CA LYS A 41 19.962 2.808 4.248 1.00 0.00 C ATOM 641 C LYS A 41 20.892 3.442 5.271 1.00 0.00 C ATOM 642 O LYS A 41 20.561 4.451 5.892 1.00 0.00 O ATOM 643 CB LYS A 41 19.119 1.722 4.906 1.00 0.00 C ATOM 644 CG LYS A 41 20.018 0.565 5.379 1.00 0.00 C ATOM 645 CD LYS A 41 19.977 0.455 6.911 1.00 0.00 C ATOM 646 CE LYS A 41 20.810 -0.740 7.362 1.00 0.00 C ATOM 647 NZ LYS A 41 19.964 -1.965 7.339 1.00 0.00 N ATOM 0 H LYS A 41 20.671 1.228 3.068 1.00 0.00 H new ATOM 0 HA LYS A 41 19.303 3.583 3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.573 2.138 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.376 1.350 4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.685 -0.371 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.043 0.731 5.046 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.362 1.370 7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.947 0.342 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.671 -0.866 6.706 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.197 -0.570 8.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.497 -2.762 7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.104 -1.804 7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.699 -2.186 6.358 1.00 0.00 H new ATOM 661 N SER A 42 22.058 2.838 5.435 1.00 0.00 N ATOM 662 CA SER A 42 23.041 3.339 6.381 1.00 0.00 C ATOM 663 C SER A 42 23.532 4.710 5.935 1.00 0.00 C ATOM 664 O SER A 42 23.726 5.609 6.755 1.00 0.00 O ATOM 665 CB SER A 42 24.214 2.371 6.459 1.00 0.00 C ATOM 666 OG SER A 42 23.804 1.183 7.124 1.00 0.00 O ATOM 0 H SER A 42 22.346 2.002 4.926 1.00 0.00 H new ATOM 0 HA SER A 42 22.582 3.427 7.366 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.572 2.135 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.045 2.832 6.994 1.00 0.00 H new ATOM 0 HG SER A 42 24.558 0.559 7.173 1.00 0.00 H new ATOM 672 N ALA A 43 23.715 4.868 4.627 1.00 0.00 N ATOM 673 CA ALA A 43 24.162 6.141 4.077 1.00 0.00 C ATOM 674 C ALA A 43 23.062 7.186 4.221 1.00 0.00 C ATOM 675 O ALA A 43 23.327 8.347 4.524 1.00 0.00 O ATOM 676 CB ALA A 43 24.534 5.973 2.601 1.00 0.00 C ATOM 0 H ALA A 43 23.562 4.136 3.934 1.00 0.00 H new ATOM 0 HA ALA A 43 25.042 6.474 4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.867 6.930 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.337 5.242 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.663 5.628 2.043 1.00 0.00 H new ATOM 682 N THR A 44 21.825 6.749 4.013 1.00 0.00 N ATOM 683 CA THR A 44 20.671 7.624 4.125 1.00 0.00 C ATOM 684 C THR A 44 20.525 8.159 5.545 1.00 0.00 C ATOM 685 O THR A 44 20.252 9.341 5.747 1.00 0.00 O ATOM 686 CB THR A 44 19.421 6.834 3.714 1.00 0.00 C ATOM 687 OG1 THR A 44 19.317 6.810 2.297 1.00 0.00 O ATOM 688 CG2 THR A 44 18.162 7.443 4.332 1.00 0.00 C ATOM 0 H THR A 44 21.598 5.786 3.764 1.00 0.00 H new ATOM 0 HA THR A 44 20.801 8.483 3.467 1.00 0.00 H new ATOM 0 HB THR A 44 19.515 5.813 4.084 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.519 6.304 2.036 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.290 6.865 4.026 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.245 7.426 5.419 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.052 8.473 3.993 1.00 0.00 H new ATOM 696 N LYS A 45 20.701 7.280 6.517 1.00 0.00 N ATOM 697 CA LYS A 45 20.578 7.671 7.910 1.00 0.00 C ATOM 698 C LYS A 45 21.515 8.829 8.201 1.00 0.00 C ATOM 699 O LYS A 45 21.274 9.632 9.094 1.00 0.00 O ATOM 700 CB LYS A 45 20.922 6.485 8.815 1.00 0.00 C ATOM 701 CG LYS A 45 21.016 6.940 10.297 1.00 0.00 C ATOM 702 CD LYS A 45 22.483 7.074 10.732 1.00 0.00 C ATOM 703 CE LYS A 45 23.049 5.702 11.109 1.00 0.00 C ATOM 704 NZ LYS A 45 24.460 5.860 11.561 1.00 0.00 N ATOM 0 H LYS A 45 20.928 6.297 6.368 1.00 0.00 H new ATOM 0 HA LYS A 45 19.552 7.982 8.105 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.162 5.710 8.714 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.869 6.045 8.503 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.506 7.895 10.422 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.506 6.220 10.937 1.00 0.00 H new ATOM 0 HD2 LYS A 45 23.071 7.509 9.924 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.558 7.753 11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.449 5.253 11.901 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.002 5.029 10.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 24.848 4.930 11.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 25.027 6.271 10.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 24.491 6.489 12.389 1.00 0.00 H new ATOM 718 N SER A 46 22.596 8.898 7.446 1.00 0.00 N ATOM 719 CA SER A 46 23.575 9.953 7.638 1.00 0.00 C ATOM 720 C SER A 46 23.076 11.285 7.066 1.00 0.00 C ATOM 721 O SER A 46 23.416 12.353 7.573 1.00 0.00 O ATOM 722 CB SER A 46 24.887 9.549 6.964 1.00 0.00 C ATOM 723 OG SER A 46 25.968 10.209 7.607 1.00 0.00 O ATOM 0 H SER A 46 22.818 8.241 6.698 1.00 0.00 H new ATOM 0 HA SER A 46 23.735 10.091 8.707 1.00 0.00 H new ATOM 0 HB2 SER A 46 25.020 8.469 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.862 9.813 5.907 1.00 0.00 H new ATOM 0 HG SER A 46 26.811 9.951 7.178 1.00 0.00 H new