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= -0.713 (180deg=-0.763) 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 -1.125 -19.560 -13.039 1.00 0.00 N ATOM 125 CA GLY A 9 -0.494 -19.012 -14.233 1.00 0.00 C ATOM 126 C GLY A 9 0.818 -18.315 -13.879 1.00 0.00 C ATOM 127 O GLY A 9 1.732 -18.239 -14.702 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.305 -19.811 -14.950 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.169 -18.305 -14.715 1.00 0.00 H new ATOM 131 N LEU A 10 0.911 -17.802 -12.650 1.00 0.00 N ATOM 132 CA LEU A 10 2.119 -17.118 -12.215 1.00 0.00 C ATOM 133 C LEU A 10 3.315 -18.069 -12.254 1.00 0.00 C ATOM 134 O LEU A 10 4.404 -17.690 -12.678 1.00 0.00 O ATOM 135 CB LEU A 10 1.920 -16.570 -10.800 1.00 0.00 C ATOM 136 CG LEU A 10 2.982 -15.503 -10.478 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.538 -14.724 -9.237 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.361 -16.160 -10.232 1.00 0.00 C ATOM 0 H LEU A 10 0.171 -17.849 -11.950 1.00 0.00 H new ATOM 0 HA LEU A 10 2.320 -16.288 -12.893 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.923 -16.138 -10.708 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.983 -17.383 -10.077 1.00 0.00 H new ATOM 0 HG LEU A 10 3.081 -14.824 -11.325 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.283 -13.965 -8.998 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.579 -14.243 -9.433 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.435 -15.409 -8.395 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.097 -15.388 -10.006 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.290 -16.851 -9.392 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.669 -16.705 -11.125 1.00 0.00 H new ATOM 150 N ILE A 11 3.102 -19.304 -11.814 1.00 0.00 N ATOM 151 CA ILE A 11 4.171 -20.299 -11.797 1.00 0.00 C ATOM 152 C ILE A 11 4.690 -20.544 -13.207 1.00 0.00 C ATOM 153 O ILE A 11 5.895 -20.582 -13.416 1.00 0.00 O ATOM 154 CB ILE A 11 3.647 -21.616 -11.180 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.632 -21.503 -9.651 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.549 -22.794 -11.579 1.00 0.00 C ATOM 157 CD1 ILE A 11 2.927 -20.214 -9.233 1.00 0.00 C ATOM 0 H ILE A 11 2.204 -19.640 -11.466 1.00 0.00 H new ATOM 0 HA ILE A 11 4.995 -19.925 -11.189 1.00 0.00 H new ATOM 0 HB ILE A 11 2.638 -21.791 -11.553 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.122 -22.364 -9.219 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.652 -21.511 -9.267 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.165 -23.713 -11.136 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.561 -22.892 -12.665 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.562 -22.614 -11.220 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.920 -20.140 -8.146 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.456 -19.358 -9.652 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.902 -20.224 -9.603 1.00 0.00 H new ATOM 169 N LEU A 12 3.791 -20.703 -14.165 1.00 0.00 N ATOM 170 CA LEU A 12 4.203 -20.951 -15.533 1.00 0.00 C ATOM 171 C LEU A 12 5.085 -19.815 -16.019 1.00 0.00 C ATOM 172 O LEU A 12 6.141 -20.057 -16.591 1.00 0.00 O ATOM 173 CB LEU A 12 2.965 -21.057 -16.419 1.00 0.00 C ATOM 174 CG LEU A 12 3.362 -21.413 -17.855 1.00 0.00 C ATOM 175 CD1 LEU A 12 4.004 -22.811 -17.898 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.103 -21.388 -18.727 1.00 0.00 C ATOM 0 H LEU A 12 2.782 -20.665 -14.021 1.00 0.00 H new ATOM 0 HA LEU A 12 4.767 -21.883 -15.580 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.291 -21.817 -16.023 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.422 -20.112 -16.409 1.00 0.00 H new ATOM 0 HG LEU A 12 4.089 -20.691 -18.227 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.282 -23.052 -18.924 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.894 -22.822 -17.269 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.291 -23.550 -17.532 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.367 -21.639 -19.754 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.384 -22.115 -18.349 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.661 -20.392 -18.699 1.00 0.00 H new ATOM 188 N ILE A 13 4.667 -18.582 -15.758 1.00 0.00 N ATOM 189 CA ILE A 13 5.453 -17.414 -16.143 1.00 0.00 C ATOM 190 C ILE A 13 6.759 -17.382 -15.369 1.00 0.00 C ATOM 191 O ILE A 13 7.808 -17.027 -15.907 1.00 0.00 O ATOM 192 CB ILE A 13 4.656 -16.123 -15.881 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.633 -15.899 -17.026 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.617 -14.919 -15.746 1.00 0.00 C ATOM 195 CD1 ILE A 13 4.275 -15.173 -18.221 1.00 0.00 C ATOM 0 H ILE A 13 3.791 -18.365 -15.283 1.00 0.00 H new ATOM 0 HA ILE A 13 5.674 -17.481 -17.208 1.00 0.00 H new ATOM 0 HB ILE A 13 4.108 -16.219 -14.944 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.235 -16.860 -17.353 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.791 -15.316 -16.654 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.041 -14.012 -15.561 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.301 -15.091 -14.914 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.188 -14.804 -16.667 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.530 -15.033 -19.004 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.649 -14.202 -17.898 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.101 -15.770 -18.608 1.00 0.00 H new ATOM 207 N PHE A 14 6.678 -17.701 -14.092 1.00 0.00 N ATOM 208 CA PHE A 14 7.845 -17.650 -13.244 1.00 0.00 C ATOM 209 C PHE A 14 8.942 -18.538 -13.812 1.00 0.00 C ATOM 210 O PHE A 14 10.108 -18.154 -13.855 1.00 0.00 O ATOM 211 CB PHE A 14 7.469 -18.095 -11.833 1.00 0.00 C ATOM 212 CG PHE A 14 8.427 -17.504 -10.826 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.490 -16.116 -10.661 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.251 -18.337 -10.067 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.378 -15.560 -9.735 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.141 -17.784 -9.142 1.00 0.00 C ATOM 217 CZ PHE A 14 10.206 -16.395 -8.976 1.00 0.00 C ATOM 0 H PHE A 14 5.821 -17.996 -13.624 1.00 0.00 H new ATOM 0 HA PHE A 14 8.220 -16.627 -13.203 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.451 -17.781 -11.604 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.489 -19.183 -11.770 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.852 -15.473 -11.250 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.201 -19.408 -10.195 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.425 -14.489 -9.606 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.779 -18.428 -8.555 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.895 -15.968 -8.262 1.00 0.00 H new ATOM 227 N VAL A 15 8.548 -19.719 -14.254 1.00 0.00 N ATOM 228 CA VAL A 15 9.489 -20.673 -14.827 1.00 0.00 C ATOM 229 C VAL A 15 10.234 -20.047 -15.996 1.00 0.00 C ATOM 230 O VAL A 15 11.441 -20.224 -16.139 1.00 0.00 O ATOM 231 CB VAL A 15 8.728 -21.905 -15.316 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.735 -23.009 -15.668 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.749 -22.393 -14.217 1.00 0.00 C ATOM 0 H VAL A 15 7.581 -20.044 -14.228 1.00 0.00 H new ATOM 0 HA VAL A 15 10.209 -20.960 -14.061 1.00 0.00 H new ATOM 0 HB VAL A 15 8.148 -21.652 -16.204 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.200 -23.892 -16.018 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.403 -22.655 -16.453 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.318 -23.265 -14.783 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.211 -23.271 -14.573 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.310 -22.651 -13.319 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.037 -21.600 -13.985 1.00 0.00 H new ATOM 243 N ILE A 16 9.506 -19.314 -16.826 1.00 0.00 N ATOM 244 CA ILE A 16 10.116 -18.655 -17.986 1.00 0.00 C ATOM 245 C ILE A 16 11.299 -17.811 -17.539 1.00 0.00 C ATOM 246 O ILE A 16 12.276 -17.639 -18.271 1.00 0.00 O ATOM 247 CB ILE A 16 9.099 -17.766 -18.695 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.821 -18.567 -18.935 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.674 -17.274 -20.026 1.00 0.00 C ATOM 250 CD1 ILE A 16 8.126 -19.868 -19.690 1.00 0.00 C ATOM 0 H ILE A 16 8.503 -19.158 -16.725 1.00 0.00 H new ATOM 0 HA ILE A 16 10.456 -19.425 -18.679 1.00 0.00 H new ATOM 0 HB ILE A 16 8.872 -16.899 -18.075 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.347 -18.798 -17.981 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.113 -17.967 -19.506 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.942 -16.640 -20.526 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.583 -16.702 -19.840 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.907 -18.129 -20.660 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.201 -20.422 -19.849 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.578 -19.632 -20.653 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.816 -20.475 -19.104 1.00 0.00 H new ATOM 262 N ALA A 17 11.203 -17.285 -16.335 1.00 0.00 N ATOM 263 CA ALA A 17 12.278 -16.467 -15.784 1.00 0.00 C ATOM 264 C ALA A 17 13.401 -17.360 -15.234 1.00 0.00 C ATOM 265 O ALA A 17 14.574 -16.994 -15.259 1.00 0.00 O ATOM 266 CB ALA A 17 11.713 -15.560 -14.675 1.00 0.00 C ATOM 0 H ALA A 17 10.399 -17.405 -15.718 1.00 0.00 H new ATOM 0 HA ALA A 17 12.698 -15.844 -16.573 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.515 -14.948 -14.262 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.941 -14.913 -15.092 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.283 -16.176 -13.885 1.00 0.00 H new ATOM 272 N LEU A 18 13.027 -18.529 -14.737 1.00 0.00 N ATOM 273 CA LEU A 18 13.992 -19.467 -14.179 1.00 0.00 C ATOM 274 C LEU A 18 14.869 -20.085 -15.259 1.00 0.00 C ATOM 275 O LEU A 18 16.075 -20.233 -15.083 1.00 0.00 O ATOM 276 CB LEU A 18 13.240 -20.569 -13.445 1.00 0.00 C ATOM 277 CG LEU A 18 12.382 -20.004 -12.294 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.079 -21.125 -11.319 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.100 -18.889 -11.542 1.00 0.00 C ATOM 0 H LEU A 18 12.060 -18.852 -14.708 1.00 0.00 H new ATOM 0 HA LEU A 18 14.642 -18.922 -13.495 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.600 -21.103 -14.147 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.951 -21.293 -13.047 1.00 0.00 H new ATOM 0 HG LEU A 18 11.470 -19.591 -12.724 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.473 -20.740 -10.499 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.534 -21.917 -11.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.012 -21.525 -10.923 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.460 -18.520 -10.740 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.027 -19.275 -11.118 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.327 -18.074 -12.229 1.00 0.00 H new ATOM 291 N ILE A 19 14.262 -20.447 -16.372 1.00 0.00 N ATOM 292 CA ILE A 19 15.014 -21.054 -17.462 1.00 0.00 C ATOM 293 C ILE A 19 16.119 -20.107 -17.917 1.00 0.00 C ATOM 294 O ILE A 19 17.251 -20.525 -18.166 1.00 0.00 O ATOM 295 CB ILE A 19 14.070 -21.401 -18.615 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.868 -21.839 -19.839 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.217 -20.191 -18.969 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.914 -22.483 -20.845 1.00 0.00 C ATOM 0 H ILE A 19 13.264 -20.335 -16.548 1.00 0.00 H new ATOM 0 HA ILE A 19 15.479 -21.977 -17.116 1.00 0.00 H new ATOM 0 HB ILE A 19 13.423 -22.220 -18.301 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.369 -20.982 -20.289 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.645 -22.547 -19.550 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.548 -20.446 -19.791 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.629 -19.894 -18.101 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.863 -19.366 -19.270 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.473 -22.800 -21.725 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.434 -23.349 -20.388 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.154 -21.760 -21.140 1.00 0.00 H new ATOM 310 N ILE A 20 15.781 -18.829 -17.992 1.00 0.00 N ATOM 311 CA ILE A 20 16.741 -17.804 -18.376 1.00 0.00 C ATOM 312 C ILE A 20 17.606 -17.431 -17.170 1.00 0.00 C ATOM 313 O ILE A 20 18.835 -17.498 -17.238 1.00 0.00 O ATOM 314 CB ILE A 20 16.002 -16.587 -18.935 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.007 -15.476 -19.287 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.969 -16.083 -17.930 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.276 -14.154 -19.426 1.00 0.00 C ATOM 0 H ILE A 20 14.846 -18.475 -17.791 1.00 0.00 H new ATOM 0 HA ILE A 20 17.398 -18.186 -19.157 1.00 0.00 H new ATOM 0 HB ILE A 20 15.477 -16.880 -19.844 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.769 -15.402 -18.511 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.521 -15.718 -20.217 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.452 -15.217 -18.343 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.246 -16.873 -17.724 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.470 -15.799 -17.005 1.00 0.00 H new ATOM 0 HD11 ILE A 20 16.989 -13.368 -19.675 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.531 -14.232 -20.217 1.00 0.00 H new ATOM 0 HD13 ILE A 20 15.782 -13.911 -18.485 1.00 0.00 H new ATOM 329 N PHE A 21 16.970 -17.028 -16.067 1.00 0.00 N ATOM 330 CA PHE A 21 17.714 -16.641 -14.876 1.00 0.00 C ATOM 331 C PHE A 21 18.147 -17.862 -14.073 1.00 0.00 C ATOM 332 O PHE A 21 19.327 -18.212 -14.071 1.00 0.00 O ATOM 333 CB PHE A 21 16.885 -15.697 -14.002 1.00 0.00 C ATOM 334 CG PHE A 21 16.405 -14.514 -14.824 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.324 -13.694 -15.497 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.033 -14.233 -14.907 1.00 0.00 C ATOM 337 CE1 PHE A 21 16.872 -12.606 -16.250 1.00 0.00 C ATOM 338 CE2 PHE A 21 14.586 -13.144 -15.661 1.00 0.00 C ATOM 339 CZ PHE A 21 15.505 -12.330 -16.333 1.00 0.00 C ATOM 0 H PHE A 21 15.956 -16.963 -15.978 1.00 0.00 H new ATOM 0 HA PHE A 21 18.611 -16.116 -15.203 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.031 -16.231 -13.585 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.484 -15.347 -13.161 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.382 -13.904 -15.433 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.322 -14.858 -14.388 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.581 -11.978 -16.769 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.529 -12.930 -15.725 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.158 -11.489 -16.915 1.00 0.00 H new ATOM 349 N GLY A 22 17.202 -18.515 -13.381 1.00 0.00 N ATOM 350 CA GLY A 22 17.532 -19.690 -12.579 1.00 0.00 C ATOM 351 C GLY A 22 17.090 -19.487 -11.129 1.00 0.00 C ATOM 352 O GLY A 22 17.135 -18.371 -10.614 1.00 0.00 O ATOM 0 H GLY A 22 16.217 -18.250 -13.363 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.043 -20.571 -12.995 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.606 -19.874 -12.616 1.00 0.00 H new ATOM 356 N PRO A 23 16.669 -20.532 -10.463 1.00 0.00 N ATOM 357 CA PRO A 23 16.221 -20.453 -9.040 1.00 0.00 C ATOM 358 C PRO A 23 17.390 -20.209 -8.092 1.00 0.00 C ATOM 359 O PRO A 23 17.193 -19.835 -6.936 1.00 0.00 O ATOM 360 CB PRO A 23 15.569 -21.819 -8.797 1.00 0.00 C ATOM 361 CG PRO A 23 16.266 -22.736 -9.744 1.00 0.00 C ATOM 362 CD PRO A 23 16.573 -21.906 -10.983 1.00 0.00 C ATOM 0 HA PRO A 23 15.541 -19.621 -8.857 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.697 -22.142 -7.764 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.497 -21.788 -8.991 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.181 -23.131 -9.302 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.637 -23.591 -9.993 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.503 -22.221 -11.457 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.786 -21.997 -11.732 1.00 0.00 H new ATOM 422 N PRO A 27 18.200 -16.097 -5.550 1.00 0.00 N ATOM 423 CA PRO A 27 18.671 -16.057 -4.135 1.00 0.00 C ATOM 424 C PRO A 27 20.110 -15.553 -4.041 1.00 0.00 C ATOM 425 O PRO A 27 20.468 -14.844 -3.100 1.00 0.00 O ATOM 426 CB PRO A 27 18.533 -17.522 -3.666 1.00 0.00 C ATOM 427 CG PRO A 27 18.455 -18.331 -4.920 1.00 0.00 C ATOM 428 CD PRO A 27 17.759 -17.443 -5.939 1.00 0.00 C ATOM 0 HA PRO A 27 18.099 -15.369 -3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.386 -17.822 -3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 27 17.641 -17.657 -3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.449 -18.617 -5.264 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.896 -19.253 -4.757 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.056 -17.687 -6.959 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.675 -17.544 -5.890 1.00 0.00 H new ATOM 436 N GLU A 28 20.920 -15.909 -5.030 1.00 0.00 N ATOM 437 CA GLU A 28 22.311 -15.473 -5.058 1.00 0.00 C ATOM 438 C GLU A 28 22.397 -13.975 -5.326 1.00 0.00 C ATOM 439 O GLU A 28 23.138 -13.255 -4.658 1.00 0.00 O ATOM 440 CB GLU A 28 23.064 -16.248 -6.140 1.00 0.00 C ATOM 441 CG GLU A 28 24.527 -15.814 -6.151 1.00 0.00 C ATOM 442 CD GLU A 28 25.304 -16.624 -7.182 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.671 -17.294 -7.981 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.523 -16.560 -7.160 1.00 0.00 O ATOM 0 H GLU A 28 20.641 -16.494 -5.818 1.00 0.00 H new ATOM 0 HA GLU A 28 22.766 -15.672 -4.088 1.00 0.00 H new ATOM 0 HB2 GLU A 28 22.993 -17.319 -5.951 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.612 -16.065 -7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.598 -14.751 -6.383 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.964 -15.954 -5.162 1.00 0.00 H new ATOM 451 N ILE A 29 21.633 -13.514 -6.303 1.00 0.00 N ATOM 452 CA ILE A 29 21.617 -12.100 -6.652 1.00 0.00 C ATOM 453 C ILE A 29 21.049 -11.280 -5.501 1.00 0.00 C ATOM 454 O ILE A 29 21.555 -10.204 -5.182 1.00 0.00 O ATOM 455 CB ILE A 29 20.785 -11.894 -7.918 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.521 -12.521 -9.106 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.582 -10.395 -8.169 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.547 -12.750 -10.264 1.00 0.00 C ATOM 0 H ILE A 29 21.016 -14.097 -6.869 1.00 0.00 H new ATOM 0 HA ILE A 29 22.637 -11.765 -6.840 1.00 0.00 H new ATOM 0 HB ILE A 29 19.811 -12.367 -7.797 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.333 -11.868 -9.427 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.972 -13.467 -8.807 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.989 -10.254 -9.072 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.062 -9.951 -7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.551 -9.912 -8.293 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.079 -13.196 -11.104 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.750 -13.420 -9.942 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.117 -11.797 -10.572 1.00 0.00 H new ATOM 470 N GLY A 30 19.987 -11.790 -4.890 1.00 0.00 N ATOM 471 CA GLY A 30 19.353 -11.086 -3.785 1.00 0.00 C ATOM 472 C GLY A 30 20.352 -10.843 -2.664 1.00 0.00 C ATOM 473 O GLY A 30 20.404 -9.753 -2.094 1.00 0.00 O ATOM 0 H GLY A 30 19.551 -12.678 -5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.952 -10.135 -4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.511 -11.669 -3.410 1.00 0.00 H new ATOM 477 N ARG A 31 21.155 -11.852 -2.356 1.00 0.00 N ATOM 478 CA ARG A 31 22.155 -11.723 -1.311 1.00 0.00 C ATOM 479 C ARG A 31 23.178 -10.674 -1.673 1.00 0.00 C ATOM 480 O ARG A 31 23.570 -9.861 -0.841 1.00 0.00 O ATOM 481 CB ARG A 31 22.877 -13.048 -1.169 1.00 0.00 C ATOM 482 CG ARG A 31 21.948 -14.074 -0.535 1.00 0.00 C ATOM 483 CD ARG A 31 22.491 -15.463 -0.803 1.00 0.00 C ATOM 484 NE ARG A 31 21.960 -16.413 0.173 1.00 0.00 N ATOM 485 CZ ARG A 31 20.777 -16.999 0.002 1.00 0.00 C ATOM 486 NH1 ARG A 31 20.064 -16.744 -1.059 1.00 0.00 N ATOM 487 NH2 ARG A 31 20.330 -17.834 0.899 1.00 0.00 N ATOM 0 H ARG A 31 21.132 -12.763 -2.813 1.00 0.00 H new ATOM 0 HA ARG A 31 21.657 -11.436 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.209 -13.399 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.769 -12.923 -0.555 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.872 -13.900 0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.943 -13.977 -0.946 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.221 -15.778 -1.811 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.580 -15.451 -0.754 1.00 0.00 H new ATOM 0 HE ARG A 31 22.509 -16.632 1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.412 -16.093 -1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.158 -17.196 -1.185 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.887 -18.037 1.729 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.424 -18.284 0.770 1.00 0.00 H new ATOM 501 N ALA A 32 23.628 -10.715 -2.914 1.00 0.00 N ATOM 502 CA ALA A 32 24.633 -9.764 -3.355 1.00 0.00 C ATOM 503 C ALA A 32 24.082 -8.351 -3.260 1.00 0.00 C ATOM 504 O ALA A 32 24.735 -7.452 -2.725 1.00 0.00 O ATOM 505 CB ALA A 32 25.054 -10.051 -4.795 1.00 0.00 C ATOM 0 H ALA A 32 23.322 -11.382 -3.622 1.00 0.00 H new ATOM 0 HA ALA A 32 25.506 -9.862 -2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.807 -9.327 -5.105 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.469 -11.057 -4.859 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.186 -9.975 -5.450 1.00 0.00 H new ATOM 511 N ALA A 33 22.866 -8.167 -3.761 1.00 0.00 N ATOM 512 CA ALA A 33 22.215 -6.864 -3.706 1.00 0.00 C ATOM 513 C ALA A 33 21.954 -6.497 -2.259 1.00 0.00 C ATOM 514 O ALA A 33 21.905 -5.321 -1.895 1.00 0.00 O ATOM 515 CB ALA A 33 20.878 -6.910 -4.451 1.00 0.00 C ATOM 0 H ALA A 33 22.314 -8.899 -4.207 1.00 0.00 H new ATOM 0 HA ALA A 33 22.865 -6.124 -4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.401 -5.931 -4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.051 -7.179 -5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.229 -7.653 -3.988 1.00 0.00 H new ATOM 521 N GLY A 34 21.760 -7.526 -1.448 1.00 0.00 N ATOM 522 CA GLY A 34 21.469 -7.320 -0.050 1.00 0.00 C ATOM 523 C GLY A 34 22.553 -6.475 0.610 1.00 0.00 C ATOM 524 O GLY A 34 22.261 -5.544 1.360 1.00 0.00 O ATOM 0 H GLY A 34 21.800 -8.503 -1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.503 -6.827 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.393 -8.282 0.456 1.00 0.00 H new ATOM 528 N ARG A 35 23.806 -6.808 0.319 1.00 0.00 N ATOM 529 CA ARG A 35 24.936 -6.077 0.882 1.00 0.00 C ATOM 530 C ARG A 35 24.955 -4.646 0.368 1.00 0.00 C ATOM 531 O ARG A 35 25.220 -3.709 1.121 1.00 0.00 O ATOM 532 CB ARG A 35 26.249 -6.772 0.513 1.00 0.00 C ATOM 533 CG ARG A 35 26.069 -8.290 0.592 1.00 0.00 C ATOM 534 CD ARG A 35 25.441 -8.678 1.936 1.00 0.00 C ATOM 535 NE ARG A 35 25.757 -10.066 2.260 1.00 0.00 N ATOM 536 CZ ARG A 35 26.886 -10.390 2.885 1.00 0.00 C ATOM 537 NH1 ARG A 35 27.740 -9.460 3.216 1.00 0.00 N ATOM 538 NH2 ARG A 35 27.140 -11.638 3.167 1.00 0.00 N ATOM 0 H ARG A 35 24.064 -7.576 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 35 24.828 -6.061 1.967 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.554 -6.484 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.042 -6.454 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.435 -8.632 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.033 -8.785 0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.812 -8.020 2.722 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.360 -8.544 1.892 1.00 0.00 H new ATOM 0 HE ARG A 35 25.099 -10.802 2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 35 27.542 -8.484 2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 35 28.605 -9.709 3.695 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.473 -12.365 2.908 1.00 0.00 H new ATOM 0 HH22 ARG A 35 28.005 -11.887 3.646 1.00 0.00 H new ATOM 552 N THR A 36 24.671 -4.497 -0.916 1.00 0.00 N ATOM 553 CA THR A 36 24.647 -3.187 -1.547 1.00 0.00 C ATOM 554 C THR A 36 23.549 -2.333 -0.928 1.00 0.00 C ATOM 555 O THR A 36 23.744 -1.156 -0.644 1.00 0.00 O ATOM 556 CB THR A 36 24.409 -3.368 -3.054 1.00 0.00 C ATOM 557 OG1 THR A 36 25.619 -3.781 -3.672 1.00 0.00 O ATOM 558 CG2 THR A 36 23.928 -2.064 -3.688 1.00 0.00 C ATOM 0 H THR A 36 24.453 -5.271 -1.544 1.00 0.00 H new ATOM 0 HA THR A 36 25.599 -2.680 -1.391 1.00 0.00 H new ATOM 0 HB THR A 36 23.639 -4.125 -3.199 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.471 -3.899 -4.634 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.766 -2.216 -4.755 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.994 -1.755 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.681 -1.289 -3.542 1.00 0.00 H new ATOM 566 N LEU A 37 22.389 -2.930 -0.732 1.00 0.00 N ATOM 567 CA LEU A 37 21.273 -2.211 -0.150 1.00 0.00 C ATOM 568 C LEU A 37 21.512 -1.915 1.323 1.00 0.00 C ATOM 569 O LEU A 37 21.098 -0.883 1.845 1.00 0.00 O ATOM 570 CB LEU A 37 20.009 -3.023 -0.311 1.00 0.00 C ATOM 571 CG LEU A 37 19.610 -3.047 -1.799 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.736 -4.267 -2.080 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.814 -1.784 -2.159 1.00 0.00 C ATOM 0 H LEU A 37 22.196 -3.904 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 37 21.170 -1.260 -0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.166 -4.039 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.206 -2.591 0.286 1.00 0.00 H new ATOM 0 HG LEU A 37 20.520 -3.090 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.456 -4.279 -3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.290 -5.175 -1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.836 -4.219 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.539 -1.815 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.911 -1.737 -1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.426 -0.902 -1.970 1.00 0.00 H new ATOM 585 N LEU A 38 22.170 -2.846 1.982 1.00 0.00 N ATOM 586 CA LEU A 38 22.458 -2.712 3.401 1.00 0.00 C ATOM 587 C LEU A 38 23.264 -1.455 3.656 1.00 0.00 C ATOM 588 O LEU A 38 23.050 -0.761 4.641 1.00 0.00 O ATOM 589 CB LEU A 38 23.261 -3.932 3.865 1.00 0.00 C ATOM 590 CG LEU A 38 23.666 -3.797 5.343 1.00 0.00 C ATOM 591 CD1 LEU A 38 22.475 -4.131 6.245 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.818 -4.754 5.639 1.00 0.00 C ATOM 0 H LEU A 38 22.518 -3.707 1.559 1.00 0.00 H new ATOM 0 HA LEU A 38 21.520 -2.648 3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.667 -4.836 3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.153 -4.040 3.248 1.00 0.00 H new ATOM 0 HG LEU A 38 23.981 -2.772 5.538 1.00 0.00 H new ATOM 0 HD11 LEU A 38 22.771 -4.033 7.289 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.655 -3.445 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 38 22.150 -5.154 6.055 1.00 0.00 H new ATOM 0 HD21 LEU A 38 25.108 -4.661 6.686 1.00 0.00 H new ATOM 0 HD22 LEU A 38 24.501 -5.778 5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.669 -4.507 5.004 1.00 0.00 H new ATOM 604 N GLU A 39 24.209 -1.173 2.792 1.00 0.00 N ATOM 605 CA GLU A 39 25.033 0.006 2.975 1.00 0.00 C ATOM 606 C GLU A 39 24.267 1.258 2.563 1.00 0.00 C ATOM 607 O GLU A 39 24.601 2.362 2.987 1.00 0.00 O ATOM 608 CB GLU A 39 26.327 -0.114 2.173 1.00 0.00 C ATOM 609 CG GLU A 39 25.991 -0.464 0.743 1.00 0.00 C ATOM 610 CD GLU A 39 27.231 -0.343 -0.138 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.294 -0.738 0.310 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.097 0.146 -1.248 1.00 0.00 O ATOM 0 H GLU A 39 24.428 -1.731 1.967 1.00 0.00 H new ATOM 0 HA GLU A 39 25.289 0.087 4.031 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.881 0.824 2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.969 -0.881 2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.599 -1.480 0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.208 0.199 0.374 1.00 0.00 H new ATOM 619 N PHE A 40 23.240 1.085 1.722 1.00 0.00 N ATOM 620 CA PHE A 40 22.454 2.218 1.251 1.00 0.00 C ATOM 621 C PHE A 40 21.695 2.892 2.388 1.00 0.00 C ATOM 622 O PHE A 40 21.723 4.113 2.528 1.00 0.00 O ATOM 623 CB PHE A 40 21.465 1.722 0.180 1.00 0.00 C ATOM 624 CG PHE A 40 21.823 2.274 -1.182 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.880 3.658 -1.370 1.00 0.00 C ATOM 626 CD2 PHE A 40 22.106 1.408 -2.243 1.00 0.00 C ATOM 627 CE1 PHE A 40 22.220 4.179 -2.624 1.00 0.00 C ATOM 628 CE2 PHE A 40 22.448 1.927 -3.497 1.00 0.00 C ATOM 629 CZ PHE A 40 22.505 3.314 -3.687 1.00 0.00 C ATOM 0 H PHE A 40 22.941 0.179 1.360 1.00 0.00 H new ATOM 0 HA PHE A 40 23.132 2.960 0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.473 0.632 0.149 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.453 2.026 0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.662 4.325 -0.549 1.00 0.00 H new ATOM 0 HD2 PHE A 40 22.061 0.339 -2.095 1.00 0.00 H new ATOM 0 HE1 PHE A 40 22.262 5.248 -2.771 1.00 0.00 H new ATOM 0 HE2 PHE A 40 22.668 1.259 -4.317 1.00 0.00 H new ATOM 0 HZ PHE A 40 22.769 3.716 -4.654 1.00 0.00 H new ATOM 639 N LYS A 41 21.006 2.091 3.181 1.00 0.00 N ATOM 640 CA LYS A 41 20.230 2.626 4.280 1.00 0.00 C ATOM 641 C LYS A 41 21.141 3.296 5.296 1.00 0.00 C ATOM 642 O LYS A 41 20.778 4.293 5.915 1.00 0.00 O ATOM 643 CB LYS A 41 19.432 1.512 4.938 1.00 0.00 C ATOM 644 CG LYS A 41 20.381 0.412 5.455 1.00 0.00 C ATOM 645 CD LYS A 41 20.368 0.385 6.994 1.00 0.00 C ATOM 646 CE LYS A 41 21.261 -0.745 7.501 1.00 0.00 C ATOM 647 NZ LYS A 41 20.458 -1.994 7.609 1.00 0.00 N ATOM 0 H LYS A 41 20.969 1.076 3.084 1.00 0.00 H new ATOM 0 HA LYS A 41 19.539 3.375 3.893 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.845 1.914 5.764 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.727 1.088 4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.074 -0.558 5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.393 0.595 5.095 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.717 1.340 7.386 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.349 0.245 7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.099 -0.895 6.820 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.682 -0.484 8.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.054 -2.758 7.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.653 -1.835 8.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.105 -2.262 6.668 1.00 0.00 H new ATOM 661 N SER A 42 22.329 2.739 5.452 1.00 0.00 N ATOM 662 CA SER A 42 23.296 3.286 6.385 1.00 0.00 C ATOM 663 C SER A 42 23.722 4.674 5.927 1.00 0.00 C ATOM 664 O SER A 42 23.887 5.582 6.740 1.00 0.00 O ATOM 665 CB SER A 42 24.513 2.375 6.458 1.00 0.00 C ATOM 666 OG SER A 42 24.169 1.186 7.153 1.00 0.00 O ATOM 0 H SER A 42 22.646 1.912 4.947 1.00 0.00 H new ATOM 0 HA SER A 42 22.841 3.356 7.373 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.862 2.135 5.454 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.332 2.883 6.967 1.00 0.00 H new ATOM 0 HG SER A 42 24.951 0.597 7.200 1.00 0.00 H new ATOM 672 N ALA A 43 23.889 4.834 4.617 1.00 0.00 N ATOM 673 CA ALA A 43 24.282 6.125 4.062 1.00 0.00 C ATOM 674 C ALA A 43 23.124 7.111 4.144 1.00 0.00 C ATOM 675 O ALA A 43 23.315 8.285 4.454 1.00 0.00 O ATOM 676 CB ALA A 43 24.731 5.961 2.609 1.00 0.00 C ATOM 0 H ALA A 43 23.760 4.094 3.927 1.00 0.00 H new ATOM 0 HA ALA A 43 25.116 6.515 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.022 6.931 2.206 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.581 5.281 2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.910 5.554 2.018 1.00 0.00 H new ATOM 682 N THR A 44 21.919 6.616 3.876 1.00 0.00 N ATOM 683 CA THR A 44 20.724 7.440 3.932 1.00 0.00 C ATOM 684 C THR A 44 20.495 7.965 5.342 1.00 0.00 C ATOM 685 O THR A 44 20.153 9.132 5.531 1.00 0.00 O ATOM 686 CB THR A 44 19.525 6.600 3.476 1.00 0.00 C ATOM 687 OG1 THR A 44 19.477 6.567 2.057 1.00 0.00 O ATOM 688 CG2 THR A 44 18.221 7.157 4.041 1.00 0.00 C ATOM 0 H THR A 44 21.748 5.644 3.617 1.00 0.00 H new ATOM 0 HA THR A 44 20.847 8.299 3.273 1.00 0.00 H new ATOM 0 HB THR A 44 19.646 5.585 3.854 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.711 6.028 1.768 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.386 6.543 3.703 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.262 7.145 5.130 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.082 8.181 3.694 1.00 0.00 H new ATOM 696 N LYS A 45 20.673 7.092 6.318 1.00 0.00 N ATOM 697 CA LYS A 45 20.472 7.471 7.702 1.00 0.00 C ATOM 698 C LYS A 45 21.308 8.697 8.019 1.00 0.00 C ATOM 699 O LYS A 45 20.964 9.485 8.889 1.00 0.00 O ATOM 700 CB LYS A 45 20.864 6.309 8.623 1.00 0.00 C ATOM 701 CG LYS A 45 20.886 6.776 10.105 1.00 0.00 C ATOM 702 CD LYS A 45 22.329 7.030 10.569 1.00 0.00 C ATOM 703 CE LYS A 45 22.997 5.713 10.980 1.00 0.00 C ATOM 704 NZ LYS A 45 24.401 5.987 11.404 1.00 0.00 N ATOM 0 H LYS A 45 20.955 6.122 6.177 1.00 0.00 H new ATOM 0 HA LYS A 45 19.420 7.706 7.864 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.157 5.488 8.504 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.845 5.928 8.341 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.297 7.687 10.214 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.422 6.019 10.738 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.899 7.499 9.767 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.331 7.724 11.409 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.442 5.249 11.795 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.987 5.010 10.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 24.859 5.096 11.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.926 6.413 10.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 24.398 6.643 12.211 1.00 0.00 H new ATOM 718 N SER A 46 22.413 8.845 7.313 1.00 0.00 N ATOM 719 CA SER A 46 23.297 9.982 7.533 1.00 0.00 C ATOM 720 C SER A 46 22.731 11.263 6.901 1.00 0.00 C ATOM 721 O SER A 46 22.958 12.364 7.401 1.00 0.00 O ATOM 722 CB SER A 46 24.672 9.666 6.949 1.00 0.00 C ATOM 723 OG SER A 46 25.663 10.400 7.656 1.00 0.00 O ATOM 0 H SER A 46 22.722 8.199 6.586 1.00 0.00 H new ATOM 0 HA SER A 46 23.382 10.156 8.606 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.874 8.597 7.022 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.698 9.924 5.890 1.00 0.00 H new ATOM 0 HG SER A 46 26.547 10.198 7.284 1.00 0.00 H new