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+ 179:sc= -3.99! (180deg=-4!) USER MOD Single : A 42 SER OG : rot 89:sc= 0.102 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 -0.781 -18.505 -12.037 1.00 0.00 N ATOM 125 CA GLY A 9 -0.285 -18.310 -13.393 1.00 0.00 C ATOM 126 C GLY A 9 1.130 -17.736 -13.383 1.00 0.00 C ATOM 127 O GLY A 9 1.896 -17.928 -14.329 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.291 -19.261 -13.926 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.950 -17.637 -13.934 1.00 0.00 H new ATOM 131 N LEU A 10 1.467 -17.021 -12.309 1.00 0.00 N ATOM 132 CA LEU A 10 2.787 -16.413 -12.185 1.00 0.00 C ATOM 133 C LEU A 10 3.874 -17.477 -12.108 1.00 0.00 C ATOM 134 O LEU A 10 4.951 -17.314 -12.677 1.00 0.00 O ATOM 135 CB LEU A 10 2.837 -15.520 -10.943 1.00 0.00 C ATOM 136 CG LEU A 10 4.220 -14.813 -10.841 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.045 -13.366 -10.365 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.117 -15.548 -9.839 1.00 0.00 C ATOM 0 H LEU A 10 0.846 -16.851 -11.518 1.00 0.00 H new ATOM 0 HA LEU A 10 2.968 -15.806 -13.072 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.043 -14.775 -10.990 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.660 -16.118 -10.049 1.00 0.00 H new ATOM 0 HG LEU A 10 4.679 -14.824 -11.830 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.021 -12.884 -10.298 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.420 -12.823 -11.074 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.570 -13.361 -9.384 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.082 -15.044 -9.776 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.643 -15.547 -8.858 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.265 -16.576 -10.170 1.00 0.00 H new ATOM 150 N ILE A 11 3.587 -18.567 -11.404 1.00 0.00 N ATOM 151 CA ILE A 11 4.556 -19.646 -11.258 1.00 0.00 C ATOM 152 C ILE A 11 4.915 -20.210 -12.623 1.00 0.00 C ATOM 153 O ILE A 11 6.084 -20.419 -12.907 1.00 0.00 O ATOM 154 CB ILE A 11 3.968 -20.759 -10.358 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.132 -20.389 -8.879 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.673 -22.100 -10.617 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.642 -18.965 -8.629 1.00 0.00 C ATOM 0 H ILE A 11 2.698 -18.726 -10.929 1.00 0.00 H new ATOM 0 HA ILE A 11 5.460 -19.255 -10.792 1.00 0.00 H new ATOM 0 HB ILE A 11 2.909 -20.858 -10.598 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.571 -21.088 -8.258 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.179 -20.476 -8.590 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.243 -22.867 -9.973 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.540 -22.385 -11.661 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.737 -21.999 -10.401 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.765 -18.718 -7.575 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.222 -18.269 -9.235 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.589 -18.890 -8.899 1.00 0.00 H new ATOM 169 N LEU A 12 3.923 -20.436 -13.466 1.00 0.00 N ATOM 170 CA LEU A 12 4.187 -20.978 -14.782 1.00 0.00 C ATOM 171 C LEU A 12 5.125 -20.054 -15.532 1.00 0.00 C ATOM 172 O LEU A 12 6.091 -20.510 -16.131 1.00 0.00 O ATOM 173 CB LEU A 12 2.874 -21.110 -15.547 1.00 0.00 C ATOM 174 CG LEU A 12 3.111 -21.791 -16.900 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.592 -23.239 -16.690 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.796 -21.783 -17.687 1.00 0.00 C ATOM 0 H LEU A 12 2.940 -20.255 -13.264 1.00 0.00 H new ATOM 0 HA LEU A 12 4.651 -21.960 -14.686 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.161 -21.689 -14.961 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.434 -20.124 -15.701 1.00 0.00 H new ATOM 0 HG LEU A 12 3.880 -21.252 -17.455 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.757 -23.712 -17.658 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.524 -23.234 -16.125 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.836 -23.797 -16.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.947 -22.264 -18.653 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.034 -22.325 -17.127 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.470 -20.754 -17.841 1.00 0.00 H new ATOM 188 N ILE A 13 4.859 -18.757 -15.464 1.00 0.00 N ATOM 189 CA ILE A 13 5.716 -17.770 -16.113 1.00 0.00 C ATOM 190 C ILE A 13 7.078 -17.736 -15.447 1.00 0.00 C ATOM 191 O ILE A 13 8.104 -17.605 -16.112 1.00 0.00 O ATOM 192 CB ILE A 13 5.070 -16.372 -16.047 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.986 -16.267 -17.130 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.139 -15.283 -16.261 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.139 -15.014 -16.904 1.00 0.00 C ATOM 0 H ILE A 13 4.060 -18.363 -14.968 1.00 0.00 H new ATOM 0 HA ILE A 13 5.838 -18.055 -17.158 1.00 0.00 H new ATOM 0 HB ILE A 13 4.619 -16.226 -15.065 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.448 -16.230 -18.116 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.352 -17.153 -17.108 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.671 -14.300 -16.212 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.899 -15.362 -15.484 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.603 -15.416 -17.238 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.373 -14.948 -17.677 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.663 -15.068 -15.925 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.776 -14.131 -16.949 1.00 0.00 H new ATOM 207 N PHE A 14 7.076 -17.800 -14.131 1.00 0.00 N ATOM 208 CA PHE A 14 8.311 -17.718 -13.397 1.00 0.00 C ATOM 209 C PHE A 14 9.265 -18.812 -13.851 1.00 0.00 C ATOM 210 O PHE A 14 10.456 -18.575 -14.045 1.00 0.00 O ATOM 211 CB PHE A 14 8.016 -17.842 -11.903 1.00 0.00 C ATOM 212 CG PHE A 14 9.097 -17.158 -11.099 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.266 -15.773 -11.209 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.922 -17.898 -10.248 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.259 -15.127 -10.469 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.918 -17.251 -9.507 1.00 0.00 C ATOM 217 CZ PHE A 14 11.089 -15.866 -9.619 1.00 0.00 C ATOM 0 H PHE A 14 6.239 -17.907 -13.557 1.00 0.00 H new ATOM 0 HA PHE A 14 8.787 -16.756 -13.587 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.048 -17.395 -11.678 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.955 -18.894 -11.623 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.627 -15.203 -11.867 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.792 -18.967 -10.162 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.386 -14.058 -10.553 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.556 -17.821 -8.848 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.861 -15.369 -9.050 1.00 0.00 H new ATOM 227 N VAL A 15 8.724 -20.009 -14.029 1.00 0.00 N ATOM 228 CA VAL A 15 9.517 -21.153 -14.467 1.00 0.00 C ATOM 229 C VAL A 15 10.217 -20.836 -15.780 1.00 0.00 C ATOM 230 O VAL A 15 11.386 -21.168 -15.969 1.00 0.00 O ATOM 231 CB VAL A 15 8.604 -22.366 -14.658 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.465 -23.622 -14.855 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.677 -22.532 -13.425 1.00 0.00 C ATOM 0 H VAL A 15 7.737 -20.215 -13.877 1.00 0.00 H new ATOM 0 HA VAL A 15 10.268 -21.373 -13.708 1.00 0.00 H new ATOM 0 HB VAL A 15 7.980 -22.219 -15.540 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.818 -24.489 -14.991 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.095 -23.497 -15.736 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.094 -23.773 -13.978 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.031 -23.398 -13.570 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.283 -22.677 -12.531 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.065 -21.638 -13.307 1.00 0.00 H new ATOM 243 N ILE A 16 9.497 -20.186 -16.682 1.00 0.00 N ATOM 244 CA ILE A 16 10.067 -19.816 -17.983 1.00 0.00 C ATOM 245 C ILE A 16 11.370 -19.068 -17.779 1.00 0.00 C ATOM 246 O ILE A 16 12.276 -19.137 -18.606 1.00 0.00 O ATOM 247 CB ILE A 16 9.098 -18.944 -18.767 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.730 -19.623 -18.795 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.618 -18.732 -20.193 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.838 -21.048 -19.361 1.00 0.00 C ATOM 0 H ILE A 16 8.526 -19.903 -16.546 1.00 0.00 H new ATOM 0 HA ILE A 16 10.253 -20.729 -18.549 1.00 0.00 H new ATOM 0 HB ILE A 16 9.009 -17.970 -18.287 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.316 -19.658 -17.787 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.041 -19.037 -19.403 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.918 -18.107 -20.746 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.591 -18.242 -20.156 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.716 -19.696 -20.692 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.851 -21.511 -19.371 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.230 -21.007 -20.377 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.509 -21.638 -18.737 1.00 0.00 H new ATOM 262 N ALA A 17 11.449 -18.359 -16.672 1.00 0.00 N ATOM 263 CA ALA A 17 12.656 -17.607 -16.338 1.00 0.00 C ATOM 264 C ALA A 17 13.690 -18.530 -15.685 1.00 0.00 C ATOM 265 O ALA A 17 14.887 -18.383 -15.891 1.00 0.00 O ATOM 266 CB ALA A 17 12.293 -16.449 -15.393 1.00 0.00 C ATOM 0 H ALA A 17 10.698 -18.283 -15.986 1.00 0.00 H new ATOM 0 HA ALA A 17 13.091 -17.198 -17.250 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.193 -15.887 -15.143 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.578 -15.789 -15.884 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.850 -16.849 -14.481 1.00 0.00 H new ATOM 272 N LEU A 18 13.220 -19.474 -14.891 1.00 0.00 N ATOM 273 CA LEU A 18 14.112 -20.392 -14.207 1.00 0.00 C ATOM 274 C LEU A 18 14.860 -21.288 -15.178 1.00 0.00 C ATOM 275 O LEU A 18 16.050 -21.542 -15.008 1.00 0.00 O ATOM 276 CB LEU A 18 13.301 -21.251 -13.252 1.00 0.00 C ATOM 277 CG LEU A 18 12.582 -20.392 -12.200 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.135 -21.293 -11.068 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.497 -19.310 -11.638 1.00 0.00 C ATOM 0 H LEU A 18 12.229 -19.625 -14.704 1.00 0.00 H new ATOM 0 HA LEU A 18 14.851 -19.803 -13.664 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.568 -21.830 -13.814 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.958 -21.965 -12.754 1.00 0.00 H new ATOM 0 HG LEU A 18 11.731 -19.903 -12.675 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.622 -20.699 -10.311 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.456 -22.053 -11.454 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.005 -21.776 -10.622 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.954 -18.723 -10.897 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.364 -19.775 -11.168 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.828 -18.658 -12.446 1.00 0.00 H new ATOM 291 N ILE A 19 14.165 -21.774 -16.184 1.00 0.00 N ATOM 292 CA ILE A 19 14.791 -22.651 -17.155 1.00 0.00 C ATOM 293 C ILE A 19 15.975 -21.943 -17.815 1.00 0.00 C ATOM 294 O ILE A 19 17.038 -22.535 -18.009 1.00 0.00 O ATOM 295 CB ILE A 19 13.751 -23.075 -18.199 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.413 -23.865 -19.329 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.067 -21.839 -18.767 1.00 0.00 C ATOM 298 CD1 ILE A 19 15.175 -25.059 -18.750 1.00 0.00 C ATOM 0 H ILE A 19 13.178 -21.581 -16.352 1.00 0.00 H new ATOM 0 HA ILE A 19 15.169 -23.543 -16.656 1.00 0.00 H new ATOM 0 HB ILE A 19 13.011 -23.714 -17.717 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.657 -24.211 -20.034 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.095 -23.221 -19.884 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.328 -22.141 -19.509 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.572 -21.295 -17.962 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.811 -21.195 -19.237 1.00 0.00 H new ATOM 0 HD11 ILE A 19 15.645 -25.618 -19.559 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.942 -24.702 -18.063 1.00 0.00 H new ATOM 0 HD13 ILE A 19 14.482 -25.708 -18.215 1.00 0.00 H new ATOM 310 N ILE A 20 15.785 -20.670 -18.141 1.00 0.00 N ATOM 311 CA ILE A 20 16.838 -19.872 -18.761 1.00 0.00 C ATOM 312 C ILE A 20 17.808 -19.335 -17.709 1.00 0.00 C ATOM 313 O ILE A 20 19.011 -19.260 -17.952 1.00 0.00 O ATOM 314 CB ILE A 20 16.230 -18.721 -19.560 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.363 -17.833 -20.142 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.285 -17.926 -18.663 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.542 -16.543 -19.332 1.00 0.00 C ATOM 0 H ILE A 20 14.911 -20.167 -17.987 1.00 0.00 H new ATOM 0 HA ILE A 20 17.397 -20.515 -19.441 1.00 0.00 H new ATOM 0 HB ILE A 20 15.651 -19.107 -20.398 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.298 -18.393 -20.147 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.135 -17.584 -21.178 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.850 -17.104 -19.231 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.490 -18.579 -18.303 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.839 -17.527 -17.814 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.343 -15.947 -19.769 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.614 -15.971 -19.349 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.796 -16.793 -18.302 1.00 0.00 H new ATOM 329 N PHE A 21 17.286 -18.959 -16.531 1.00 0.00 N ATOM 330 CA PHE A 21 18.138 -18.438 -15.462 1.00 0.00 C ATOM 331 C PHE A 21 18.488 -19.541 -14.469 1.00 0.00 C ATOM 332 O PHE A 21 19.630 -19.995 -14.425 1.00 0.00 O ATOM 333 CB PHE A 21 17.453 -17.279 -14.735 1.00 0.00 C ATOM 334 CG PHE A 21 17.313 -16.105 -15.683 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.455 -15.485 -16.216 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.039 -15.645 -16.045 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.319 -14.415 -17.108 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.907 -14.579 -16.938 1.00 0.00 C ATOM 339 CZ PHE A 21 17.045 -13.963 -17.469 1.00 0.00 C ATOM 0 H PHE A 21 16.293 -19.006 -16.301 1.00 0.00 H new ATOM 0 HA PHE A 21 19.057 -18.068 -15.916 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.472 -17.589 -14.375 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.036 -16.988 -13.861 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.438 -15.834 -15.937 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.159 -16.115 -15.633 1.00 0.00 H new ATOM 0 HE1 PHE A 21 19.197 -13.938 -17.518 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.924 -14.230 -17.219 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.940 -13.138 -18.158 1.00 0.00 H new ATOM 349 N GLY A 22 17.503 -19.979 -13.673 1.00 0.00 N ATOM 350 CA GLY A 22 17.730 -21.034 -12.694 1.00 0.00 C ATOM 351 C GLY A 22 17.331 -20.561 -11.296 1.00 0.00 C ATOM 352 O GLY A 22 17.528 -19.396 -10.954 1.00 0.00 O ATOM 0 H GLY A 22 16.549 -19.618 -13.692 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.153 -21.919 -12.964 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.781 -21.324 -12.700 1.00 0.00 H new ATOM 356 N PRO A 23 16.785 -21.429 -10.483 1.00 0.00 N ATOM 357 CA PRO A 23 16.373 -21.075 -9.096 1.00 0.00 C ATOM 358 C PRO A 23 17.579 -20.883 -8.185 1.00 0.00 C ATOM 359 O PRO A 23 17.453 -20.350 -7.083 1.00 0.00 O ATOM 360 CB PRO A 23 15.519 -22.271 -8.659 1.00 0.00 C ATOM 361 CG PRO A 23 16.065 -23.417 -9.440 1.00 0.00 C ATOM 362 CD PRO A 23 16.497 -22.843 -10.784 1.00 0.00 C ATOM 0 HA PRO A 23 15.832 -20.130 -9.045 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.599 -22.446 -7.586 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.464 -22.107 -8.877 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.908 -23.875 -8.923 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.311 -24.194 -9.572 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.376 -23.356 -11.175 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.711 -22.941 -11.533 1.00 0.00 H new ATOM 422 N PRO A 27 18.703 -16.501 -6.247 1.00 0.00 N ATOM 423 CA PRO A 27 19.107 -16.316 -4.821 1.00 0.00 C ATOM 424 C PRO A 27 20.472 -15.639 -4.713 1.00 0.00 C ATOM 425 O PRO A 27 20.700 -14.802 -3.841 1.00 0.00 O ATOM 426 CB PRO A 27 19.136 -17.743 -4.254 1.00 0.00 C ATOM 427 CG PRO A 27 18.260 -18.542 -5.159 1.00 0.00 C ATOM 428 CD PRO A 27 18.397 -17.909 -6.541 1.00 0.00 C ATOM 0 HA PRO A 27 18.424 -15.667 -4.273 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.151 -18.140 -4.238 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.768 -17.767 -3.228 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.567 -19.588 -5.176 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.224 -18.519 -4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.191 -18.379 -7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.479 -18.007 -7.120 1.00 0.00 H new ATOM 436 N GLU A 28 21.371 -16.010 -5.616 1.00 0.00 N ATOM 437 CA GLU A 28 22.710 -15.439 -5.635 1.00 0.00 C ATOM 438 C GLU A 28 22.653 -13.945 -5.918 1.00 0.00 C ATOM 439 O GLU A 28 23.350 -13.154 -5.284 1.00 0.00 O ATOM 440 CB GLU A 28 23.552 -16.149 -6.698 1.00 0.00 C ATOM 441 CG GLU A 28 24.937 -15.517 -6.740 1.00 0.00 C ATOM 442 CD GLU A 28 25.850 -16.284 -7.690 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.343 -17.102 -8.440 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.044 -16.037 -7.656 1.00 0.00 O ATOM 0 H GLU A 28 21.197 -16.703 -6.344 1.00 0.00 H new ATOM 0 HA GLU A 28 23.169 -15.581 -4.657 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.630 -17.212 -6.468 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.072 -16.069 -7.673 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.859 -14.479 -7.062 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.369 -15.509 -5.739 1.00 0.00 H new ATOM 451 N ILE A 29 21.822 -13.566 -6.871 1.00 0.00 N ATOM 452 CA ILE A 29 21.684 -12.163 -7.230 1.00 0.00 C ATOM 453 C ILE A 29 21.095 -11.380 -6.065 1.00 0.00 C ATOM 454 O ILE A 29 21.547 -10.279 -5.753 1.00 0.00 O ATOM 455 CB ILE A 29 20.779 -12.030 -8.451 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.477 -12.650 -9.652 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.509 -10.551 -8.734 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.488 -12.777 -10.808 1.00 0.00 C ATOM 0 H ILE A 29 21.235 -14.204 -7.409 1.00 0.00 H new ATOM 0 HA ILE A 29 22.669 -11.759 -7.466 1.00 0.00 H new ATOM 0 HB ILE A 29 19.834 -12.539 -8.263 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.325 -12.034 -9.951 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.873 -13.631 -9.389 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.862 -10.460 -9.607 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.020 -10.099 -7.871 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.452 -10.039 -8.926 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.989 -13.221 -11.668 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.655 -13.411 -10.506 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.113 -11.789 -11.077 1.00 0.00 H new ATOM 470 N GLY A 30 20.081 -11.953 -5.429 1.00 0.00 N ATOM 471 CA GLY A 30 19.438 -11.292 -4.304 1.00 0.00 C ATOM 472 C GLY A 30 20.434 -11.053 -3.181 1.00 0.00 C ATOM 473 O GLY A 30 20.465 -9.980 -2.581 1.00 0.00 O ATOM 0 H GLY A 30 19.691 -12.864 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.013 -10.342 -4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.612 -11.903 -3.940 1.00 0.00 H new ATOM 477 N ARG A 31 21.249 -12.061 -2.900 1.00 0.00 N ATOM 478 CA ARG A 31 22.243 -11.952 -1.849 1.00 0.00 C ATOM 479 C ARG A 31 23.268 -10.897 -2.189 1.00 0.00 C ATOM 480 O ARG A 31 23.588 -10.040 -1.371 1.00 0.00 O ATOM 481 CB ARG A 31 22.963 -13.280 -1.727 1.00 0.00 C ATOM 482 CG ARG A 31 22.021 -14.331 -1.147 1.00 0.00 C ATOM 483 CD ARG A 31 22.566 -15.711 -1.458 1.00 0.00 C ATOM 484 NE ARG A 31 21.992 -16.704 -0.552 1.00 0.00 N ATOM 485 CZ ARG A 31 22.554 -17.901 -0.385 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.618 -18.230 -1.064 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.036 -18.752 0.461 1.00 0.00 N ATOM 0 H ARG A 31 21.239 -12.958 -3.385 1.00 0.00 H new ATOM 0 HA ARG A 31 21.742 -11.682 -0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.321 -13.600 -2.705 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.839 -13.171 -1.087 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.927 -14.198 -0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.023 -14.216 -1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.336 -15.975 -2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.652 -15.709 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 31 21.142 -16.476 -0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.024 -17.570 -1.727 1.00 0.00 H new ATOM 0 HH12 ARG A 31 24.044 -19.147 -0.932 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.203 -18.500 0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.465 -19.668 0.590 1.00 0.00 H new ATOM 501 N ALA A 32 23.795 -10.980 -3.399 1.00 0.00 N ATOM 502 CA ALA A 32 24.809 -10.028 -3.822 1.00 0.00 C ATOM 503 C ALA A 32 24.231 -8.619 -3.810 1.00 0.00 C ATOM 504 O ALA A 32 24.827 -7.696 -3.254 1.00 0.00 O ATOM 505 CB ALA A 32 25.308 -10.363 -5.227 1.00 0.00 C ATOM 0 H ALA A 32 23.544 -11.683 -4.095 1.00 0.00 H new ATOM 0 HA ALA A 32 25.648 -10.085 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.066 -9.639 -5.526 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.740 -11.364 -5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.474 -10.325 -5.928 1.00 0.00 H new ATOM 511 N ALA A 33 23.052 -8.471 -4.401 1.00 0.00 N ATOM 512 CA ALA A 33 22.376 -7.181 -4.431 1.00 0.00 C ATOM 513 C ALA A 33 21.987 -6.784 -3.021 1.00 0.00 C ATOM 514 O ALA A 33 21.875 -5.601 -2.695 1.00 0.00 O ATOM 515 CB ALA A 33 21.108 -7.265 -5.288 1.00 0.00 C ATOM 0 H ALA A 33 22.546 -9.226 -4.864 1.00 0.00 H new ATOM 0 HA ALA A 33 23.052 -6.441 -4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.613 -6.294 -5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.375 -7.550 -6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.433 -8.010 -4.867 1.00 0.00 H new ATOM 521 N GLY A 34 21.747 -7.796 -2.201 1.00 0.00 N ATOM 522 CA GLY A 34 21.329 -7.565 -0.839 1.00 0.00 C ATOM 523 C GLY A 34 22.322 -6.670 -0.108 1.00 0.00 C ATOM 524 O GLY A 34 21.938 -5.716 0.569 1.00 0.00 O ATOM 0 H GLY A 34 21.836 -8.779 -2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.342 -7.102 -0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.239 -8.517 -0.316 1.00 0.00 H new ATOM 528 N ARG A 35 23.602 -6.988 -0.254 1.00 0.00 N ATOM 529 CA ARG A 35 24.662 -6.219 0.392 1.00 0.00 C ATOM 530 C ARG A 35 24.709 -4.807 -0.164 1.00 0.00 C ATOM 531 O ARG A 35 24.939 -3.853 0.569 1.00 0.00 O ATOM 532 CB ARG A 35 26.007 -6.903 0.172 1.00 0.00 C ATOM 533 CG ARG A 35 25.864 -8.407 0.416 1.00 0.00 C ATOM 534 CD ARG A 35 25.154 -8.667 1.749 1.00 0.00 C ATOM 535 NE ARG A 35 25.750 -7.853 2.802 1.00 0.00 N ATOM 536 CZ ARG A 35 25.324 -7.933 4.058 1.00 0.00 C ATOM 537 NH1 ARG A 35 24.359 -8.755 4.370 1.00 0.00 N ATOM 538 NH2 ARG A 35 25.872 -7.191 4.980 1.00 0.00 N ATOM 0 H ARG A 35 23.933 -7.773 -0.814 1.00 0.00 H new ATOM 0 HA ARG A 35 24.452 -6.168 1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.357 -6.721 -0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.754 -6.484 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.300 -8.862 -0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.848 -8.876 0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.093 -8.435 1.656 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.228 -9.723 2.009 1.00 0.00 H new ATOM 0 HE ARG A 35 26.508 -7.211 2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.931 -9.337 3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 35 24.033 -8.816 5.334 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.627 -6.550 4.737 1.00 0.00 H new ATOM 0 HH22 ARG A 35 25.546 -7.252 5.944 1.00 0.00 H new ATOM 552 N THR A 36 24.480 -4.692 -1.460 1.00 0.00 N ATOM 553 CA THR A 36 24.481 -3.397 -2.125 1.00 0.00 C ATOM 554 C THR A 36 23.349 -2.532 -1.573 1.00 0.00 C ATOM 555 O THR A 36 23.522 -1.336 -1.336 1.00 0.00 O ATOM 556 CB THR A 36 24.304 -3.618 -3.635 1.00 0.00 C ATOM 557 OG1 THR A 36 25.548 -4.003 -4.200 1.00 0.00 O ATOM 558 CG2 THR A 36 23.798 -2.346 -4.316 1.00 0.00 C ATOM 0 H THR A 36 24.290 -5.482 -2.077 1.00 0.00 H new ATOM 0 HA THR A 36 25.425 -2.882 -1.944 1.00 0.00 H new ATOM 0 HB THR A 36 23.566 -4.405 -3.791 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.439 -4.147 -5.163 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.681 -2.527 -5.384 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.836 -2.062 -3.888 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.516 -1.540 -4.162 1.00 0.00 H new ATOM 566 N LEU A 37 22.191 -3.147 -1.378 1.00 0.00 N ATOM 567 CA LEU A 37 21.038 -2.430 -0.861 1.00 0.00 C ATOM 568 C LEU A 37 21.304 -1.913 0.545 1.00 0.00 C ATOM 569 O LEU A 37 20.854 -0.835 0.926 1.00 0.00 O ATOM 570 CB LEU A 37 19.824 -3.343 -0.854 1.00 0.00 C ATOM 571 CG LEU A 37 19.332 -3.558 -2.302 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.616 -4.904 -2.414 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.356 -2.438 -2.694 1.00 0.00 C ATOM 0 H LEU A 37 22.027 -4.135 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 37 20.846 -1.575 -1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.079 -4.300 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.030 -2.904 -0.250 1.00 0.00 H new ATOM 0 HG LEU A 37 20.193 -3.544 -2.970 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.272 -5.049 -3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.304 -5.706 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.761 -4.919 -1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.013 -2.596 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.501 -2.448 -2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.861 -1.475 -2.625 1.00 0.00 H new ATOM 585 N LEU A 38 22.043 -2.694 1.302 1.00 0.00 N ATOM 586 CA LEU A 38 22.393 -2.326 2.665 1.00 0.00 C ATOM 587 C LEU A 38 23.151 -1.004 2.675 1.00 0.00 C ATOM 588 O LEU A 38 23.035 -0.214 3.603 1.00 0.00 O ATOM 589 CB LEU A 38 23.263 -3.436 3.298 1.00 0.00 C ATOM 590 CG LEU A 38 22.433 -4.407 4.146 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.753 -3.644 5.307 1.00 0.00 C ATOM 592 CD2 LEU A 38 21.383 -5.144 3.287 1.00 0.00 C ATOM 0 H LEU A 38 22.417 -3.593 0.999 1.00 0.00 H new ATOM 0 HA LEU A 38 21.478 -2.210 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.774 -3.989 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.034 -2.981 3.919 1.00 0.00 H new ATOM 0 HG LEU A 38 23.103 -5.159 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 38 21.165 -4.340 5.905 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.515 -3.181 5.934 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.099 -2.872 4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 38 20.811 -5.825 3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 38 20.709 -4.417 2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 38 21.887 -5.711 2.504 1.00 0.00 H new ATOM 604 N GLU A 39 23.945 -0.788 1.654 1.00 0.00 N ATOM 605 CA GLU A 39 24.734 0.425 1.554 1.00 0.00 C ATOM 606 C GLU A 39 23.856 1.583 1.084 1.00 0.00 C ATOM 607 O GLU A 39 24.182 2.752 1.305 1.00 0.00 O ATOM 608 CB GLU A 39 25.913 0.208 0.591 1.00 0.00 C ATOM 609 CG GLU A 39 26.208 -1.277 0.476 1.00 0.00 C ATOM 610 CD GLU A 39 27.524 -1.488 -0.265 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.574 -1.177 -1.443 1.00 0.00 O ATOM 612 OE2 GLU A 39 28.465 -1.950 0.359 1.00 0.00 O ATOM 0 H GLU A 39 24.065 -1.437 0.876 1.00 0.00 H new ATOM 0 HA GLU A 39 25.134 0.674 2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.675 0.619 -0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.794 0.737 0.953 1.00 0.00 H new ATOM 0 HG2 GLU A 39 26.264 -1.724 1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.398 -1.778 -0.054 1.00 0.00 H new ATOM 619 N PHE A 40 22.750 1.253 0.416 1.00 0.00 N ATOM 620 CA PHE A 40 21.854 2.276 -0.100 1.00 0.00 C ATOM 621 C PHE A 40 21.165 3.036 1.029 1.00 0.00 C ATOM 622 O PHE A 40 21.144 4.266 1.042 1.00 0.00 O ATOM 623 CB PHE A 40 20.810 1.609 -1.017 1.00 0.00 C ATOM 624 CG PHE A 40 21.032 2.008 -2.462 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.007 3.358 -2.819 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.272 1.028 -3.434 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.220 3.735 -4.151 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.484 1.404 -4.766 1.00 0.00 C ATOM 629 CZ PHE A 40 21.460 2.757 -5.124 1.00 0.00 C ATOM 0 H PHE A 40 22.459 0.294 0.223 1.00 0.00 H new ATOM 0 HA PHE A 40 22.437 3.001 -0.668 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.873 0.525 -0.920 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.807 1.899 -0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.823 4.112 -2.068 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.293 -0.015 -3.156 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.199 4.779 -4.427 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.666 0.650 -5.517 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.627 3.047 -6.151 1.00 0.00 H new ATOM 639 N LYS A 41 20.595 2.295 1.963 1.00 0.00 N ATOM 640 CA LYS A 41 19.898 2.907 3.077 1.00 0.00 C ATOM 641 C LYS A 41 20.863 3.713 3.932 1.00 0.00 C ATOM 642 O LYS A 41 20.504 4.749 4.491 1.00 0.00 O ATOM 643 CB LYS A 41 19.223 1.831 3.913 1.00 0.00 C ATOM 644 CG LYS A 41 20.272 0.831 4.444 1.00 0.00 C ATOM 645 CD LYS A 41 20.388 0.955 5.973 1.00 0.00 C ATOM 646 CE LYS A 41 21.387 -0.071 6.499 1.00 0.00 C ATOM 647 NZ LYS A 41 20.698 -1.380 6.684 1.00 0.00 N ATOM 0 H LYS A 41 20.601 1.275 1.972 1.00 0.00 H new ATOM 0 HA LYS A 41 19.138 3.585 2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.691 2.289 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.481 1.306 3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.987 -0.186 4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.239 1.025 3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.710 1.961 6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.413 0.798 6.435 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.216 -0.179 5.800 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.809 0.268 7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.380 -2.086 7.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.932 -1.274 7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.301 -1.695 5.776 1.00 0.00 H new ATOM 661 N SER A 42 22.090 3.231 4.020 1.00 0.00 N ATOM 662 CA SER A 42 23.109 3.907 4.801 1.00 0.00 C ATOM 663 C SER A 42 23.418 5.260 4.173 1.00 0.00 C ATOM 664 O SER A 42 23.693 6.234 4.874 1.00 0.00 O ATOM 665 CB SER A 42 24.372 3.060 4.842 1.00 0.00 C ATOM 666 OG SER A 42 24.154 1.933 5.680 1.00 0.00 O ATOM 0 H SER A 42 22.404 2.376 3.561 1.00 0.00 H new ATOM 0 HA SER A 42 22.745 4.055 5.818 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.638 2.734 3.836 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.208 3.651 5.217 1.00 0.00 H new ATOM 0 HG SER A 42 23.786 1.197 5.149 1.00 0.00 H new ATOM 672 N ALA A 43 23.359 5.317 2.842 1.00 0.00 N ATOM 673 CA ALA A 43 23.620 6.563 2.128 1.00 0.00 C ATOM 674 C ALA A 43 22.387 7.465 2.170 1.00 0.00 C ATOM 675 O ALA A 43 22.493 8.669 2.399 1.00 0.00 O ATOM 676 CB ALA A 43 24.006 6.269 0.677 1.00 0.00 C ATOM 0 H ALA A 43 23.135 4.522 2.243 1.00 0.00 H new ATOM 0 HA ALA A 43 24.448 7.077 2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.198 7.206 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.904 5.652 0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.191 5.739 0.184 1.00 0.00 H new ATOM 682 N THR A 44 21.216 6.868 1.965 1.00 0.00 N ATOM 683 CA THR A 44 19.963 7.607 2.000 1.00 0.00 C ATOM 684 C THR A 44 19.717 8.191 3.385 1.00 0.00 C ATOM 685 O THR A 44 19.280 9.333 3.520 1.00 0.00 O ATOM 686 CB THR A 44 18.813 6.674 1.598 1.00 0.00 C ATOM 687 OG1 THR A 44 18.731 6.608 0.180 1.00 0.00 O ATOM 688 CG2 THR A 44 17.489 7.155 2.194 1.00 0.00 C ATOM 0 H THR A 44 21.112 5.872 1.773 1.00 0.00 H new ATOM 0 HA THR A 44 20.019 8.436 1.295 1.00 0.00 H new ATOM 0 HB THR A 44 19.011 5.677 1.991 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.998 6.011 -0.078 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.688 6.478 1.896 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.564 7.171 3.281 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.270 8.159 1.830 1.00 0.00 H new ATOM 696 N LYS A 45 19.984 7.392 4.404 1.00 0.00 N ATOM 697 CA LYS A 45 19.768 7.829 5.769 1.00 0.00 C ATOM 698 C LYS A 45 20.486 9.146 6.006 1.00 0.00 C ATOM 699 O LYS A 45 20.074 9.950 6.831 1.00 0.00 O ATOM 700 CB LYS A 45 20.286 6.763 6.740 1.00 0.00 C ATOM 701 CG LYS A 45 20.288 7.310 8.194 1.00 0.00 C ATOM 702 CD LYS A 45 21.706 7.730 8.612 1.00 0.00 C ATOM 703 CE LYS A 45 22.506 6.510 9.080 1.00 0.00 C ATOM 704 NZ LYS A 45 23.882 6.942 9.459 1.00 0.00 N ATOM 0 H LYS A 45 20.348 6.444 4.311 1.00 0.00 H new ATOM 0 HA LYS A 45 18.701 7.974 5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.660 5.873 6.680 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.295 6.463 6.456 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.613 8.163 8.268 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.913 6.547 8.876 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.214 8.206 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.653 8.468 9.413 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.012 6.041 9.931 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.552 5.764 8.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 24.429 6.117 9.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.350 7.371 8.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.827 7.639 10.229 1.00 0.00 H new ATOM 718 N SER A 46 21.569 9.356 5.282 1.00 0.00 N ATOM 719 CA SER A 46 22.341 10.578 5.429 1.00 0.00 C ATOM 720 C SER A 46 21.647 11.763 4.738 1.00 0.00 C ATOM 721 O SER A 46 21.771 12.907 5.174 1.00 0.00 O ATOM 722 CB SER A 46 23.734 10.362 4.842 1.00 0.00 C ATOM 723 OG SER A 46 24.661 11.206 5.512 1.00 0.00 O ATOM 0 H SER A 46 21.934 8.701 4.590 1.00 0.00 H new ATOM 0 HA SER A 46 22.421 10.818 6.489 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.030 9.319 4.951 1.00 0.00 H new ATOM 0 HB3 SER A 46 23.730 10.582 3.774 1.00 0.00 H new ATOM 0 HG SER A 46 25.557 11.069 5.139 1.00 0.00 H new