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+ -178:sc= -0.657 (180deg=-0.695) 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 -0.440 -17.197 -11.167 1.00 0.00 N ATOM 125 CA GLY A 9 0.064 -17.028 -12.536 1.00 0.00 C ATOM 126 C GLY A 9 1.530 -16.626 -12.475 1.00 0.00 C ATOM 127 O GLY A 9 2.305 -16.892 -13.404 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.049 -17.956 -13.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.514 -16.267 -13.059 1.00 0.00 H new ATOM 131 N LEU A 10 1.902 -15.988 -11.357 1.00 0.00 N ATOM 132 CA LEU A 10 3.279 -15.550 -11.153 1.00 0.00 C ATOM 133 C LEU A 10 4.240 -16.740 -11.115 1.00 0.00 C ATOM 134 O LEU A 10 5.334 -16.671 -11.669 1.00 0.00 O ATOM 135 CB LEU A 10 3.426 -14.740 -9.851 1.00 0.00 C ATOM 136 CG LEU A 10 4.877 -14.185 -9.735 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.853 -12.765 -9.157 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.723 -15.078 -8.813 1.00 0.00 C ATOM 0 H LEU A 10 1.269 -15.767 -10.588 1.00 0.00 H new ATOM 0 HA LEU A 10 3.534 -14.911 -11.998 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.711 -13.918 -9.841 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.199 -15.371 -8.992 1.00 0.00 H new ATOM 0 HG LEU A 10 5.316 -14.173 -10.733 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.872 -12.386 -9.080 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.273 -12.115 -9.812 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.397 -12.783 -8.167 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.734 -14.675 -8.744 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.274 -15.105 -7.820 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.762 -16.088 -9.221 1.00 0.00 H new ATOM 150 N ILE A 11 3.840 -17.826 -10.453 1.00 0.00 N ATOM 151 CA ILE A 11 4.699 -19.006 -10.352 1.00 0.00 C ATOM 152 C ILE A 11 5.026 -19.551 -11.732 1.00 0.00 C ATOM 153 O ILE A 11 6.174 -19.858 -12.012 1.00 0.00 O ATOM 154 CB ILE A 11 3.989 -20.084 -9.500 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.189 -19.793 -8.004 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.533 -21.484 -9.817 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.849 -18.335 -7.703 1.00 0.00 C ATOM 0 H ILE A 11 2.938 -17.913 -9.984 1.00 0.00 H new ATOM 0 HA ILE A 11 5.636 -18.725 -9.871 1.00 0.00 H new ATOM 0 HB ILE A 11 2.927 -20.055 -9.743 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.556 -20.452 -7.410 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.221 -20.000 -7.720 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.016 -22.222 -9.204 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.369 -21.708 -10.871 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.601 -21.517 -9.602 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.994 -18.139 -6.641 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.500 -17.682 -8.284 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.810 -18.141 -7.969 1.00 0.00 H new ATOM 169 N LEU A 12 4.028 -19.657 -12.588 1.00 0.00 N ATOM 170 CA LEU A 12 4.253 -20.178 -13.923 1.00 0.00 C ATOM 171 C LEU A 12 5.270 -19.315 -14.648 1.00 0.00 C ATOM 172 O LEU A 12 6.202 -19.832 -15.254 1.00 0.00 O ATOM 173 CB LEU A 12 2.936 -20.167 -14.694 1.00 0.00 C ATOM 174 CG LEU A 12 3.077 -20.950 -16.012 1.00 0.00 C ATOM 175 CD1 LEU A 12 2.839 -22.444 -15.762 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.044 -20.443 -17.025 1.00 0.00 C ATOM 0 H LEU A 12 3.064 -19.393 -12.387 1.00 0.00 H new ATOM 0 HA LEU A 12 4.633 -21.197 -13.855 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.147 -20.608 -14.085 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.639 -19.139 -14.904 1.00 0.00 H new ATOM 0 HG LEU A 12 4.083 -20.802 -16.404 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.941 -22.991 -16.700 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.572 -22.814 -15.045 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.835 -22.591 -15.363 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.146 -20.999 -17.957 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.041 -20.587 -16.624 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.210 -19.383 -17.215 1.00 0.00 H new ATOM 188 N ILE A 13 5.105 -18.004 -14.549 1.00 0.00 N ATOM 189 CA ILE A 13 6.035 -17.069 -15.174 1.00 0.00 C ATOM 190 C ILE A 13 7.402 -17.169 -14.520 1.00 0.00 C ATOM 191 O ILE A 13 8.431 -17.113 -15.191 1.00 0.00 O ATOM 192 CB ILE A 13 5.501 -15.629 -15.055 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.426 -15.397 -16.126 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.645 -14.617 -15.237 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.674 -14.096 -15.837 1.00 0.00 C ATOM 0 H ILE A 13 4.338 -17.562 -14.043 1.00 0.00 H new ATOM 0 HA ILE A 13 6.129 -17.326 -16.229 1.00 0.00 H new ATOM 0 HB ILE A 13 5.068 -15.490 -14.064 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.888 -15.349 -17.112 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.729 -16.235 -16.141 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.252 -13.604 -15.150 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.401 -14.780 -14.469 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.094 -14.749 -16.221 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.913 -13.938 -16.601 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.198 -14.161 -14.859 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.375 -13.261 -15.845 1.00 0.00 H new ATOM 207 N PHE A 14 7.400 -17.272 -13.208 1.00 0.00 N ATOM 208 CA PHE A 14 8.642 -17.327 -12.472 1.00 0.00 C ATOM 209 C PHE A 14 9.496 -18.484 -12.966 1.00 0.00 C ATOM 210 O PHE A 14 10.706 -18.350 -13.139 1.00 0.00 O ATOM 211 CB PHE A 14 8.341 -17.480 -10.986 1.00 0.00 C ATOM 212 CG PHE A 14 9.527 -17.029 -10.160 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.953 -15.696 -10.217 1.00 0.00 C ATOM 214 CD2 PHE A 14 10.207 -17.945 -9.349 1.00 0.00 C ATOM 215 CE1 PHE A 14 11.055 -15.278 -9.462 1.00 0.00 C ATOM 216 CE2 PHE A 14 11.311 -17.528 -8.595 1.00 0.00 C ATOM 217 CZ PHE A 14 11.736 -16.195 -8.653 1.00 0.00 C ATOM 0 H PHE A 14 6.558 -17.319 -12.634 1.00 0.00 H new ATOM 0 HA PHE A 14 9.198 -16.403 -12.630 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.462 -16.892 -10.724 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.107 -18.520 -10.761 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.430 -14.989 -10.845 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.880 -18.973 -9.305 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.380 -14.249 -9.504 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.835 -18.235 -7.969 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.589 -15.874 -8.074 1.00 0.00 H new ATOM 227 N VAL A 15 8.850 -19.612 -13.194 1.00 0.00 N ATOM 228 CA VAL A 15 9.541 -20.801 -13.675 1.00 0.00 C ATOM 229 C VAL A 15 10.250 -20.500 -14.987 1.00 0.00 C ATOM 230 O VAL A 15 11.384 -20.913 -15.199 1.00 0.00 O ATOM 231 CB VAL A 15 8.532 -21.931 -13.889 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.295 -23.241 -14.123 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.608 -22.057 -12.652 1.00 0.00 C ATOM 0 H VAL A 15 7.847 -19.733 -13.055 1.00 0.00 H new ATOM 0 HA VAL A 15 10.279 -21.105 -12.932 1.00 0.00 H new ATOM 0 HB VAL A 15 7.912 -21.713 -14.759 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.585 -24.053 -14.277 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.928 -23.141 -15.005 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.915 -23.461 -13.254 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.893 -22.864 -12.813 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.209 -22.276 -11.769 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.071 -21.120 -12.502 1.00 0.00 H new ATOM 243 N ILE A 16 9.576 -19.775 -15.859 1.00 0.00 N ATOM 244 CA ILE A 16 10.160 -19.427 -17.156 1.00 0.00 C ATOM 245 C ILE A 16 11.532 -18.788 -16.977 1.00 0.00 C ATOM 246 O ILE A 16 12.425 -18.977 -17.794 1.00 0.00 O ATOM 247 CB ILE A 16 9.254 -18.456 -17.903 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.834 -19.025 -17.974 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.795 -18.225 -19.315 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.837 -20.432 -18.588 1.00 0.00 C ATOM 0 H ILE A 16 8.634 -19.415 -15.703 1.00 0.00 H new ATOM 0 HA ILE A 16 10.265 -20.346 -17.732 1.00 0.00 H new ATOM 0 HB ILE A 16 9.231 -17.505 -17.372 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.402 -19.061 -16.974 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.203 -18.365 -18.570 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.144 -17.530 -19.845 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.800 -17.807 -19.256 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.827 -19.173 -19.852 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.817 -20.814 -18.627 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.247 -20.388 -19.597 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.449 -21.095 -17.976 1.00 0.00 H new ATOM 262 N ALA A 17 11.688 -18.025 -15.914 1.00 0.00 N ATOM 263 CA ALA A 17 12.963 -17.364 -15.635 1.00 0.00 C ATOM 264 C ALA A 17 13.987 -18.382 -15.131 1.00 0.00 C ATOM 265 O ALA A 17 15.192 -18.224 -15.320 1.00 0.00 O ATOM 266 CB ALA A 17 12.750 -16.249 -14.597 1.00 0.00 C ATOM 0 H ALA A 17 10.956 -17.843 -15.227 1.00 0.00 H new ATOM 0 HA ALA A 17 13.347 -16.921 -16.554 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.701 -15.758 -14.390 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.042 -15.519 -14.988 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.356 -16.679 -13.676 1.00 0.00 H new ATOM 272 N LEU A 18 13.494 -19.405 -14.462 1.00 0.00 N ATOM 273 CA LEU A 18 14.352 -20.436 -13.904 1.00 0.00 C ATOM 274 C LEU A 18 14.993 -21.294 -14.986 1.00 0.00 C ATOM 275 O LEU A 18 16.165 -21.653 -14.888 1.00 0.00 O ATOM 276 CB LEU A 18 13.526 -21.317 -12.975 1.00 0.00 C ATOM 277 CG LEU A 18 12.922 -20.512 -11.806 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.538 -21.476 -10.698 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.911 -19.498 -11.246 1.00 0.00 C ATOM 0 H LEU A 18 12.499 -19.546 -14.290 1.00 0.00 H new ATOM 0 HA LEU A 18 15.157 -19.947 -13.355 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.725 -21.791 -13.542 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.153 -22.116 -12.580 1.00 0.00 H new ATOM 0 HG LEU A 18 12.053 -19.970 -12.181 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.109 -20.920 -9.864 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.804 -22.189 -11.074 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.424 -22.012 -10.359 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.447 -18.952 -10.425 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.797 -20.017 -10.881 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.198 -18.798 -12.031 1.00 0.00 H new ATOM 291 N ILE A 19 14.225 -21.638 -16.002 1.00 0.00 N ATOM 292 CA ILE A 19 14.754 -22.478 -17.066 1.00 0.00 C ATOM 293 C ILE A 19 15.963 -21.797 -17.699 1.00 0.00 C ATOM 294 O ILE A 19 16.991 -22.424 -17.954 1.00 0.00 O ATOM 295 CB ILE A 19 13.650 -22.770 -18.106 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.589 -21.655 -19.170 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.299 -22.863 -17.384 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.309 -21.785 -20.004 1.00 0.00 C ATOM 0 H ILE A 19 13.251 -21.357 -16.116 1.00 0.00 H new ATOM 0 HA ILE A 19 15.081 -23.434 -16.657 1.00 0.00 H new ATOM 0 HB ILE A 19 13.877 -23.711 -18.608 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.618 -20.679 -18.686 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.462 -21.715 -19.820 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.512 -23.069 -18.110 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.334 -23.667 -16.649 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.090 -21.919 -16.880 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.279 -20.992 -20.751 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.297 -22.754 -20.503 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.440 -21.702 -19.352 1.00 0.00 H new ATOM 310 N ILE A 20 15.822 -20.501 -17.922 1.00 0.00 N ATOM 311 CA ILE A 20 16.886 -19.696 -18.493 1.00 0.00 C ATOM 312 C ILE A 20 17.922 -19.358 -17.418 1.00 0.00 C ATOM 313 O ILE A 20 19.112 -19.624 -17.592 1.00 0.00 O ATOM 314 CB ILE A 20 16.290 -18.431 -19.112 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.417 -17.539 -19.660 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.442 -17.673 -18.081 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.857 -16.160 -19.956 1.00 0.00 C ATOM 0 H ILE A 20 14.970 -19.980 -17.713 1.00 0.00 H new ATOM 0 HA ILE A 20 17.393 -20.257 -19.278 1.00 0.00 H new ATOM 0 HB ILE A 20 15.637 -18.714 -19.937 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.227 -17.468 -18.935 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.837 -17.977 -20.565 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.027 -16.776 -18.540 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.630 -18.313 -17.736 1.00 0.00 H new ATOM 0 HG23 ILE A 20 16.066 -17.391 -17.233 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.650 -15.521 -20.345 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.061 -16.242 -20.696 1.00 0.00 H new ATOM 0 HD13 ILE A 20 16.457 -15.725 -19.040 1.00 0.00 H new ATOM 329 N PHE A 21 17.473 -18.757 -16.314 1.00 0.00 N ATOM 330 CA PHE A 21 18.386 -18.380 -15.241 1.00 0.00 C ATOM 331 C PHE A 21 18.705 -19.568 -14.338 1.00 0.00 C ATOM 332 O PHE A 21 19.798 -20.131 -14.421 1.00 0.00 O ATOM 333 CB PHE A 21 17.809 -17.229 -14.411 1.00 0.00 C ATOM 334 CG PHE A 21 17.445 -16.067 -15.319 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.409 -15.494 -16.170 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.138 -15.557 -15.310 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.060 -14.425 -17.005 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.795 -14.487 -16.146 1.00 0.00 C ATOM 339 CZ PHE A 21 16.755 -13.922 -16.992 1.00 0.00 C ATOM 0 H PHE A 21 16.495 -18.525 -16.143 1.00 0.00 H new ATOM 0 HA PHE A 21 19.314 -18.046 -15.706 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.927 -17.568 -13.868 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.537 -16.906 -13.667 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.418 -15.879 -16.179 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.395 -15.990 -14.657 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.800 -13.988 -17.660 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.788 -14.098 -16.137 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.488 -13.097 -17.636 1.00 0.00 H new ATOM 349 N GLY A 22 17.760 -19.959 -13.473 1.00 0.00 N ATOM 350 CA GLY A 22 17.984 -21.084 -12.570 1.00 0.00 C ATOM 351 C GLY A 22 17.653 -20.693 -11.127 1.00 0.00 C ATOM 352 O GLY A 22 17.890 -19.555 -10.722 1.00 0.00 O ATOM 0 H GLY A 22 16.846 -19.516 -13.383 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.367 -21.929 -12.874 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.023 -21.408 -12.635 1.00 0.00 H new ATOM 356 N PRO A 23 17.120 -21.600 -10.347 1.00 0.00 N ATOM 357 CA PRO A 23 16.765 -21.328 -8.923 1.00 0.00 C ATOM 358 C PRO A 23 18.007 -21.173 -8.050 1.00 0.00 C ATOM 359 O PRO A 23 17.939 -20.636 -6.945 1.00 0.00 O ATOM 360 CB PRO A 23 15.944 -22.559 -8.515 1.00 0.00 C ATOM 361 CG PRO A 23 16.441 -23.649 -9.402 1.00 0.00 C ATOM 362 CD PRO A 23 16.800 -22.986 -10.726 1.00 0.00 C ATOM 0 HA PRO A 23 16.218 -20.393 -8.800 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.092 -22.804 -7.463 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.877 -22.389 -8.655 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.309 -24.142 -8.965 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.678 -24.414 -9.544 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.649 -23.477 -11.202 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.971 -23.027 -11.432 1.00 0.00 H new ATOM 422 N PRO A 27 19.326 -16.802 -6.322 1.00 0.00 N ATOM 423 CA PRO A 27 19.781 -16.514 -4.930 1.00 0.00 C ATOM 424 C PRO A 27 21.213 -15.988 -4.903 1.00 0.00 C ATOM 425 O PRO A 27 21.551 -15.131 -4.091 1.00 0.00 O ATOM 426 CB PRO A 27 19.656 -17.878 -4.210 1.00 0.00 C ATOM 427 CG PRO A 27 19.478 -18.889 -5.301 1.00 0.00 C ATOM 428 CD PRO A 27 18.767 -18.156 -6.425 1.00 0.00 C ATOM 0 HA PRO A 27 19.190 -15.734 -4.449 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.545 -18.092 -3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.807 -17.885 -3.526 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.440 -19.279 -5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.891 -19.740 -4.955 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.971 -18.607 -7.396 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.685 -18.160 -6.292 1.00 0.00 H new ATOM 436 N GLU A 28 22.043 -16.492 -5.802 1.00 0.00 N ATOM 437 CA GLU A 28 23.426 -16.048 -5.868 1.00 0.00 C ATOM 438 C GLU A 28 23.484 -14.567 -6.204 1.00 0.00 C ATOM 439 O GLU A 28 24.205 -13.800 -5.567 1.00 0.00 O ATOM 440 CB GLU A 28 24.169 -16.861 -6.930 1.00 0.00 C ATOM 441 CG GLU A 28 25.626 -16.411 -6.997 1.00 0.00 C ATOM 442 CD GLU A 28 26.387 -17.264 -8.004 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.872 -18.306 -8.377 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.474 -16.865 -8.390 1.00 0.00 O ATOM 0 H GLU A 28 21.787 -17.201 -6.489 1.00 0.00 H new ATOM 0 HA GLU A 28 23.902 -16.201 -4.899 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.117 -17.923 -6.691 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.693 -16.729 -7.902 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.678 -15.361 -7.284 1.00 0.00 H new ATOM 0 HG3 GLU A 28 26.087 -16.496 -6.013 1.00 0.00 H new ATOM 451 N ILE A 29 22.708 -14.176 -7.198 1.00 0.00 N ATOM 452 CA ILE A 29 22.657 -12.783 -7.615 1.00 0.00 C ATOM 453 C ILE A 29 22.006 -11.933 -6.531 1.00 0.00 C ATOM 454 O ILE A 29 22.452 -10.822 -6.246 1.00 0.00 O ATOM 455 CB ILE A 29 21.886 -12.658 -8.924 1.00 0.00 C ATOM 456 CG1 ILE A 29 22.591 -13.487 -9.994 1.00 0.00 C ATOM 457 CG2 ILE A 29 21.856 -11.192 -9.357 1.00 0.00 C ATOM 458 CD1 ILE A 29 21.675 -13.654 -11.204 1.00 0.00 C ATOM 0 H ILE A 29 22.104 -14.801 -7.732 1.00 0.00 H new ATOM 0 HA ILE A 29 23.674 -12.423 -7.773 1.00 0.00 H new ATOM 0 HB ILE A 29 20.866 -13.017 -8.789 1.00 0.00 H new ATOM 0 HG12 ILE A 29 23.519 -12.999 -10.293 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.860 -14.464 -9.592 1.00 0.00 H new ATOM 0 HG21 ILE A 29 21.305 -11.100 -10.293 1.00 0.00 H new ATOM 0 HG22 ILE A 29 21.366 -10.595 -8.588 1.00 0.00 H new ATOM 0 HG23 ILE A 29 22.876 -10.834 -9.500 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.182 -14.246 -11.965 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.759 -14.161 -10.900 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.428 -12.674 -11.612 1.00 0.00 H new ATOM 470 N GLY A 30 20.945 -12.464 -5.934 1.00 0.00 N ATOM 471 CA GLY A 30 20.230 -11.746 -4.888 1.00 0.00 C ATOM 472 C GLY A 30 21.165 -11.419 -3.730 1.00 0.00 C ATOM 473 O GLY A 30 21.135 -10.312 -3.191 1.00 0.00 O ATOM 0 H GLY A 30 20.563 -13.384 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.808 -10.826 -5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.395 -12.349 -4.530 1.00 0.00 H new ATOM 477 N ARG A 31 22.000 -12.380 -3.351 1.00 0.00 N ATOM 478 CA ARG A 31 22.936 -12.171 -2.260 1.00 0.00 C ATOM 479 C ARG A 31 23.928 -11.075 -2.603 1.00 0.00 C ATOM 480 O ARG A 31 24.204 -10.198 -1.787 1.00 0.00 O ATOM 481 CB ARG A 31 23.717 -13.453 -2.040 1.00 0.00 C ATOM 482 CG ARG A 31 22.814 -14.517 -1.423 1.00 0.00 C ATOM 483 CD ARG A 31 23.433 -15.882 -1.648 1.00 0.00 C ATOM 484 NE ARG A 31 22.880 -16.856 -0.711 1.00 0.00 N ATOM 485 CZ ARG A 31 23.399 -17.014 0.505 1.00 0.00 C ATOM 486 NH1 ARG A 31 24.432 -16.306 0.872 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.875 -17.879 1.331 1.00 0.00 N ATOM 0 H ARG A 31 22.046 -13.304 -3.781 1.00 0.00 H new ATOM 0 HA ARG A 31 22.375 -11.886 -1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.119 -13.811 -2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.567 -13.262 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.689 -14.332 -0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.822 -14.475 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.247 -16.208 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.514 -15.822 -1.524 1.00 0.00 H new ATOM 0 HE ARG A 31 22.082 -17.425 -0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.843 -15.631 0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 31 24.829 -16.428 1.804 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.068 -18.434 1.045 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.272 -18.000 2.263 1.00 0.00 H new ATOM 501 N ALA A 32 24.473 -11.146 -3.806 1.00 0.00 N ATOM 502 CA ALA A 32 25.453 -10.157 -4.229 1.00 0.00 C ATOM 503 C ALA A 32 24.821 -8.771 -4.254 1.00 0.00 C ATOM 504 O ALA A 32 25.353 -7.823 -3.678 1.00 0.00 O ATOM 505 CB ALA A 32 25.991 -10.504 -5.616 1.00 0.00 C ATOM 0 H ALA A 32 24.259 -11.865 -4.497 1.00 0.00 H new ATOM 0 HA ALA A 32 26.279 -10.160 -3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.723 -9.756 -5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 32 26.465 -11.485 -5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 32 25.169 -10.519 -6.332 1.00 0.00 H new ATOM 511 N ALA A 33 23.666 -8.672 -4.902 1.00 0.00 N ATOM 512 CA ALA A 33 22.941 -7.409 -4.973 1.00 0.00 C ATOM 513 C ALA A 33 22.488 -7.018 -3.581 1.00 0.00 C ATOM 514 O ALA A 33 22.309 -5.840 -3.273 1.00 0.00 O ATOM 515 CB ALA A 33 21.714 -7.558 -5.878 1.00 0.00 C ATOM 0 H ALA A 33 23.213 -9.448 -5.384 1.00 0.00 H new ATOM 0 HA ALA A 33 23.597 -6.641 -5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.179 -6.609 -5.925 1.00 0.00 H new ATOM 0 HB2 ALA A 33 22.034 -7.844 -6.880 1.00 0.00 H new ATOM 0 HB3 ALA A 33 21.055 -8.327 -5.474 1.00 0.00 H new ATOM 521 N GLY A 34 22.273 -8.032 -2.754 1.00 0.00 N ATOM 522 CA GLY A 34 21.806 -7.802 -1.407 1.00 0.00 C ATOM 523 C GLY A 34 22.731 -6.839 -0.673 1.00 0.00 C ATOM 524 O GLY A 34 22.274 -5.920 0.007 1.00 0.00 O ATOM 0 H GLY A 34 22.415 -9.013 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.795 -7.395 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.756 -8.748 -0.868 1.00 0.00 H new ATOM 528 N ARG A 35 24.034 -7.054 -0.821 1.00 0.00 N ATOM 529 CA ARG A 35 25.019 -6.194 -0.173 1.00 0.00 C ATOM 530 C ARG A 35 24.959 -4.788 -0.747 1.00 0.00 C ATOM 531 O ARG A 35 25.008 -3.801 -0.014 1.00 0.00 O ATOM 532 CB ARG A 35 26.426 -6.771 -0.367 1.00 0.00 C ATOM 533 CG ARG A 35 26.381 -8.297 -0.236 1.00 0.00 C ATOM 534 CD ARG A 35 25.643 -8.692 1.048 1.00 0.00 C ATOM 535 NE ARG A 35 26.035 -10.031 1.469 1.00 0.00 N ATOM 536 CZ ARG A 35 25.329 -10.699 2.376 1.00 0.00 C ATOM 537 NH1 ARG A 35 24.267 -10.156 2.907 1.00 0.00 N ATOM 538 NH2 ARG A 35 25.696 -11.898 2.736 1.00 0.00 N ATOM 0 H ARG A 35 24.431 -7.810 -1.379 1.00 0.00 H new ATOM 0 HA ARG A 35 24.791 -6.148 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.812 -6.492 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.107 -6.353 0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.879 -8.730 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.394 -8.699 -0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.867 -7.976 1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.566 -8.657 0.881 1.00 0.00 H new ATOM 0 HE ARG A 35 26.864 -10.463 1.061 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.979 -9.219 2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 35 23.726 -10.669 3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.525 -12.324 2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 35 25.154 -12.410 3.432 1.00 0.00 H new ATOM 552 N THR A 36 24.844 -4.714 -2.063 1.00 0.00 N ATOM 553 CA THR A 36 24.767 -3.437 -2.753 1.00 0.00 C ATOM 554 C THR A 36 23.503 -2.694 -2.340 1.00 0.00 C ATOM 555 O THR A 36 23.523 -1.491 -2.112 1.00 0.00 O ATOM 556 CB THR A 36 24.779 -3.684 -4.270 1.00 0.00 C ATOM 557 OG1 THR A 36 26.109 -3.950 -4.693 1.00 0.00 O ATOM 558 CG2 THR A 36 24.234 -2.468 -5.023 1.00 0.00 C ATOM 0 H THR A 36 24.802 -5.527 -2.677 1.00 0.00 H new ATOM 0 HA THR A 36 25.625 -2.821 -2.484 1.00 0.00 H new ATOM 0 HB THR A 36 24.141 -4.540 -4.490 1.00 0.00 H new ATOM 0 HG1 THR A 36 26.119 -4.110 -5.660 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.252 -2.666 -6.095 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.209 -2.274 -4.707 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.852 -1.597 -4.804 1.00 0.00 H new ATOM 566 N LEU A 37 22.403 -3.413 -2.268 1.00 0.00 N ATOM 567 CA LEU A 37 21.145 -2.802 -1.894 1.00 0.00 C ATOM 568 C LEU A 37 21.139 -2.403 -0.426 1.00 0.00 C ATOM 569 O LEU A 37 20.546 -1.397 -0.042 1.00 0.00 O ATOM 570 CB LEU A 37 20.012 -3.765 -2.168 1.00 0.00 C ATOM 571 CG LEU A 37 19.839 -3.926 -3.690 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.199 -5.280 -4.004 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.935 -2.816 -4.245 1.00 0.00 C ATOM 0 H LEU A 37 22.354 -4.413 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 37 21.014 -1.899 -2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.222 -4.732 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.089 -3.395 -1.722 1.00 0.00 H new ATOM 0 HG LEU A 37 20.823 -3.863 -4.154 1.00 0.00 H new ATOM 0 HD11 LEU A 37 19.081 -5.385 -5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.838 -6.080 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.222 -5.341 -3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.822 -2.943 -5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.956 -2.872 -3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.384 -1.844 -4.039 1.00 0.00 H new ATOM 585 N LEU A 38 21.788 -3.220 0.382 1.00 0.00 N ATOM 586 CA LEU A 38 21.851 -2.983 1.814 1.00 0.00 C ATOM 587 C LEU A 38 22.462 -1.627 2.098 1.00 0.00 C ATOM 588 O LEU A 38 22.014 -0.916 2.983 1.00 0.00 O ATOM 589 CB LEU A 38 22.714 -4.074 2.461 1.00 0.00 C ATOM 590 CG LEU A 38 22.902 -3.809 3.960 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.594 -4.062 4.710 1.00 0.00 C ATOM 592 CD2 LEU A 38 23.993 -4.732 4.489 1.00 0.00 C ATOM 0 H LEU A 38 22.281 -4.057 0.071 1.00 0.00 H new ATOM 0 HA LEU A 38 20.842 -3.006 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.245 -5.047 2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.686 -4.112 1.970 1.00 0.00 H new ATOM 0 HG LEU A 38 23.191 -2.769 4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 38 21.741 -3.870 5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 38 20.820 -3.398 4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.287 -5.098 4.567 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.136 -4.553 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.699 -5.770 4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 38 24.925 -4.534 3.960 1.00 0.00 H new ATOM 604 N GLU A 39 23.495 -1.280 1.366 1.00 0.00 N ATOM 605 CA GLU A 39 24.141 0.004 1.574 1.00 0.00 C ATOM 606 C GLU A 39 23.287 1.125 0.985 1.00 0.00 C ATOM 607 O GLU A 39 23.436 2.288 1.359 1.00 0.00 O ATOM 608 CB GLU A 39 25.536 0.010 0.952 1.00 0.00 C ATOM 609 CG GLU A 39 25.436 -0.472 -0.474 1.00 0.00 C ATOM 610 CD GLU A 39 26.763 -0.275 -1.196 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.635 0.363 -0.629 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.885 -0.752 -2.312 1.00 0.00 O ATOM 0 H GLU A 39 23.905 -1.856 0.631 1.00 0.00 H new ATOM 0 HA GLU A 39 24.245 0.171 2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.958 1.015 0.982 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.206 -0.634 1.522 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.159 -1.526 -0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.648 0.072 -0.994 1.00 0.00 H new ATOM 619 N PHE A 40 22.403 0.776 0.043 1.00 0.00 N ATOM 620 CA PHE A 40 21.555 1.776 -0.601 1.00 0.00 C ATOM 621 C PHE A 40 20.603 2.433 0.393 1.00 0.00 C ATOM 622 O PHE A 40 20.479 3.657 0.439 1.00 0.00 O ATOM 623 CB PHE A 40 20.754 1.094 -1.729 1.00 0.00 C ATOM 624 CG PHE A 40 20.946 1.817 -3.044 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.770 3.201 -3.105 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.310 1.100 -4.192 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.954 3.877 -4.316 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.497 1.776 -5.403 1.00 0.00 C ATOM 629 CZ PHE A 40 21.320 3.165 -5.466 1.00 0.00 C ATOM 0 H PHE A 40 22.260 -0.179 -0.285 1.00 0.00 H new ATOM 0 HA PHE A 40 22.191 2.562 -1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.073 0.057 -1.830 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.695 1.078 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.492 3.750 -2.217 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.446 0.030 -4.142 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.814 4.947 -4.364 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.778 1.227 -6.290 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.466 3.686 -6.401 1.00 0.00 H new ATOM 639 N LYS A 41 19.924 1.611 1.174 1.00 0.00 N ATOM 640 CA LYS A 41 18.975 2.119 2.147 1.00 0.00 C ATOM 641 C LYS A 41 19.690 2.944 3.205 1.00 0.00 C ATOM 642 O LYS A 41 19.154 3.927 3.716 1.00 0.00 O ATOM 643 CB LYS A 41 18.229 0.962 2.794 1.00 0.00 C ATOM 644 CG LYS A 41 19.223 0.018 3.496 1.00 0.00 C ATOM 645 CD LYS A 41 19.041 0.098 5.022 1.00 0.00 C ATOM 646 CE LYS A 41 20.005 -0.868 5.714 1.00 0.00 C ATOM 647 NZ LYS A 41 19.331 -2.184 5.901 1.00 0.00 N ATOM 0 H LYS A 41 20.012 0.595 1.153 1.00 0.00 H new ATOM 0 HA LYS A 41 18.258 2.762 1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.506 1.343 3.515 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.667 0.414 2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.066 -1.006 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.244 0.289 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.224 1.116 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.013 -0.148 5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 41 20.908 -0.990 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 41 20.314 -0.464 6.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.971 -2.834 6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.463 -2.053 6.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.088 -2.585 4.973 1.00 0.00 H new ATOM 661 N SER A 42 20.905 2.532 3.525 1.00 0.00 N ATOM 662 CA SER A 42 21.703 3.230 4.518 1.00 0.00 C ATOM 663 C SER A 42 22.031 4.632 4.020 1.00 0.00 C ATOM 664 O SER A 42 22.006 5.594 4.785 1.00 0.00 O ATOM 665 CB SER A 42 22.992 2.461 4.779 1.00 0.00 C ATOM 666 OG SER A 42 22.699 1.279 5.512 1.00 0.00 O ATOM 0 H SER A 42 21.360 1.718 3.112 1.00 0.00 H new ATOM 0 HA SER A 42 21.137 3.302 5.446 1.00 0.00 H new ATOM 0 HB2 SER A 42 23.473 2.206 3.835 1.00 0.00 H new ATOM 0 HB3 SER A 42 23.693 3.083 5.336 1.00 0.00 H new ATOM 0 HG SER A 42 23.528 0.783 5.678 1.00 0.00 H new ATOM 672 N ALA A 43 22.326 4.738 2.727 1.00 0.00 N ATOM 673 CA ALA A 43 22.642 6.030 2.131 1.00 0.00 C ATOM 674 C ALA A 43 21.381 6.883 2.014 1.00 0.00 C ATOM 675 O ALA A 43 21.401 8.081 2.292 1.00 0.00 O ATOM 676 CB ALA A 43 23.268 5.834 0.749 1.00 0.00 C ATOM 0 H ALA A 43 22.352 3.952 2.078 1.00 0.00 H new ATOM 0 HA ALA A 43 23.356 6.544 2.775 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.500 6.806 0.313 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.184 5.251 0.844 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.567 5.305 0.104 1.00 0.00 H new ATOM 682 N THR A 44 20.283 6.246 1.619 1.00 0.00 N ATOM 683 CA THR A 44 19.007 6.931 1.481 1.00 0.00 C ATOM 684 C THR A 44 18.529 7.465 2.826 1.00 0.00 C ATOM 685 O THR A 44 18.043 8.592 2.919 1.00 0.00 O ATOM 686 CB THR A 44 17.980 5.948 0.902 1.00 0.00 C ATOM 687 OG1 THR A 44 18.121 5.890 -0.511 1.00 0.00 O ATOM 688 CG2 THR A 44 16.557 6.356 1.278 1.00 0.00 C ATOM 0 H THR A 44 20.254 5.253 1.389 1.00 0.00 H new ATOM 0 HA THR A 44 19.125 7.782 0.810 1.00 0.00 H new ATOM 0 HB THR A 44 18.166 4.961 1.324 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.466 5.261 -0.880 1.00 0.00 H new ATOM 0 HG21 THR A 44 15.850 5.642 0.855 1.00 0.00 H new ATOM 0 HG22 THR A 44 16.456 6.366 2.363 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.348 7.351 0.885 1.00 0.00 H new ATOM 696 N LYS A 45 18.659 6.645 3.854 1.00 0.00 N ATOM 697 CA LYS A 45 18.225 7.036 5.184 1.00 0.00 C ATOM 698 C LYS A 45 18.893 8.340 5.581 1.00 0.00 C ATOM 699 O LYS A 45 18.354 9.120 6.365 1.00 0.00 O ATOM 700 CB LYS A 45 18.582 5.936 6.189 1.00 0.00 C ATOM 701 CG LYS A 45 18.356 6.434 7.642 1.00 0.00 C ATOM 702 CD LYS A 45 19.692 6.830 8.289 1.00 0.00 C ATOM 703 CE LYS A 45 20.403 5.587 8.831 1.00 0.00 C ATOM 704 NZ LYS A 45 21.702 5.990 9.436 1.00 0.00 N ATOM 0 H LYS A 45 19.059 5.709 3.795 1.00 0.00 H new ATOM 0 HA LYS A 45 17.144 7.178 5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 45 17.972 5.052 6.002 1.00 0.00 H new ATOM 0 HB3 LYS A 45 19.622 5.639 6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.679 7.289 7.639 1.00 0.00 H new ATOM 0 HG3 LYS A 45 17.878 5.651 8.231 1.00 0.00 H new ATOM 0 HD2 LYS A 45 20.325 7.330 7.557 1.00 0.00 H new ATOM 0 HD3 LYS A 45 19.517 7.540 9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 45 19.779 5.093 9.576 1.00 0.00 H new ATOM 0 HE3 LYS A 45 20.570 4.869 8.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 22.189 5.149 9.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.296 6.444 8.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 21.530 6.660 10.213 1.00 0.00 H new ATOM 718 N SER A 46 20.075 8.564 5.040 1.00 0.00 N ATOM 719 CA SER A 46 20.820 9.766 5.351 1.00 0.00 C ATOM 720 C SER A 46 20.211 10.977 4.645 1.00 0.00 C ATOM 721 O SER A 46 20.261 12.095 5.159 1.00 0.00 O ATOM 722 CB SER A 46 22.278 9.581 4.925 1.00 0.00 C ATOM 723 OG SER A 46 23.112 10.413 5.722 1.00 0.00 O ATOM 0 H SER A 46 20.537 7.932 4.386 1.00 0.00 H new ATOM 0 HA SER A 46 20.775 9.944 6.425 1.00 0.00 H new ATOM 0 HB2 SER A 46 22.572 8.537 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 46 22.395 9.833 3.871 1.00 0.00 H new ATOM 0 HG SER A 46 24.046 10.295 5.452 1.00 0.00 H new