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+ 177:sc= -2.15 (180deg=-2.26) 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 -1.067 -19.684 -12.927 1.00 0.00 N ATOM 125 CA GLY A 9 -0.566 -19.057 -14.160 1.00 0.00 C ATOM 126 C GLY A 9 0.754 -18.367 -13.840 1.00 0.00 C ATOM 127 O GLY A 9 1.621 -18.206 -14.707 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.424 -19.807 -14.938 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.289 -18.336 -14.541 1.00 0.00 H new ATOM 131 N LEU A 10 0.894 -17.971 -12.560 1.00 0.00 N ATOM 132 CA LEU A 10 2.114 -17.307 -12.100 1.00 0.00 C ATOM 133 C LEU A 10 3.337 -18.218 -12.241 1.00 0.00 C ATOM 134 O LEU A 10 4.403 -17.766 -12.643 1.00 0.00 O ATOM 135 CB LEU A 10 1.991 -16.848 -10.635 1.00 0.00 C ATOM 136 CG LEU A 10 3.243 -16.009 -10.234 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.826 -14.842 -9.329 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.257 -16.881 -9.477 1.00 0.00 C ATOM 0 H LEU A 10 0.183 -18.100 -11.840 1.00 0.00 H new ATOM 0 HA LEU A 10 2.248 -16.432 -12.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.087 -16.253 -10.506 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.898 -17.714 -9.980 1.00 0.00 H new ATOM 0 HG LEU A 10 3.702 -15.628 -11.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.707 -14.262 -9.054 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.122 -14.202 -9.861 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.353 -15.232 -8.428 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.124 -16.279 -9.205 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.793 -17.277 -8.574 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.574 -17.707 -10.114 1.00 0.00 H new ATOM 150 N ILE A 11 3.188 -19.496 -11.898 1.00 0.00 N ATOM 151 CA ILE A 11 4.304 -20.435 -11.984 1.00 0.00 C ATOM 152 C ILE A 11 4.807 -20.541 -13.415 1.00 0.00 C ATOM 153 O ILE A 11 6.006 -20.521 -13.645 1.00 0.00 O ATOM 154 CB ILE A 11 3.850 -21.819 -11.467 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.886 -21.846 -9.933 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.753 -22.931 -12.015 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.160 -20.625 -9.370 1.00 0.00 C ATOM 0 H ILE A 11 2.315 -19.902 -11.561 1.00 0.00 H new ATOM 0 HA ILE A 11 5.124 -20.071 -11.366 1.00 0.00 H new ATOM 0 HB ILE A 11 2.831 -21.991 -11.813 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.417 -22.759 -9.566 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.919 -21.857 -9.586 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.413 -23.895 -11.637 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.709 -22.932 -13.104 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.780 -22.757 -11.694 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.191 -20.653 -8.281 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.648 -19.717 -9.723 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.122 -20.633 -9.704 1.00 0.00 H new ATOM 169 N LEU A 12 3.900 -20.644 -14.367 1.00 0.00 N ATOM 170 CA LEU A 12 4.297 -20.762 -15.758 1.00 0.00 C ATOM 171 C LEU A 12 5.130 -19.556 -16.157 1.00 0.00 C ATOM 172 O LEU A 12 6.186 -19.707 -16.762 1.00 0.00 O ATOM 173 CB LEU A 12 3.049 -20.842 -16.628 1.00 0.00 C ATOM 174 CG LEU A 12 3.429 -21.112 -18.089 1.00 0.00 C ATOM 175 CD1 LEU A 12 4.027 -22.524 -18.233 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.173 -20.987 -18.959 1.00 0.00 C ATOM 0 H LEU A 12 2.893 -20.649 -14.206 1.00 0.00 H new ATOM 0 HA LEU A 12 4.894 -21.664 -15.895 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.395 -21.634 -16.264 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.489 -19.909 -16.558 1.00 0.00 H new ATOM 0 HG LEU A 12 4.176 -20.386 -18.410 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.292 -22.702 -19.275 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.919 -22.606 -17.612 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.293 -23.264 -17.914 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.432 -21.177 -20.001 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.430 -21.714 -18.631 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.764 -19.981 -18.865 1.00 0.00 H new ATOM 188 N ILE A 13 4.671 -18.370 -15.788 1.00 0.00 N ATOM 189 CA ILE A 13 5.404 -17.143 -16.080 1.00 0.00 C ATOM 190 C ILE A 13 6.720 -17.122 -15.323 1.00 0.00 C ATOM 191 O ILE A 13 7.746 -16.693 -15.847 1.00 0.00 O ATOM 192 CB ILE A 13 4.560 -15.914 -15.693 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.512 -15.628 -16.792 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.468 -14.686 -15.472 1.00 0.00 C ATOM 195 CD1 ILE A 13 4.116 -14.782 -17.926 1.00 0.00 C ATOM 0 H ILE A 13 3.795 -18.229 -15.286 1.00 0.00 H new ATOM 0 HA ILE A 13 5.611 -17.110 -17.150 1.00 0.00 H new ATOM 0 HB ILE A 13 4.038 -16.123 -14.759 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.138 -16.569 -17.196 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.659 -15.105 -16.359 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.857 -13.826 -15.199 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.176 -14.897 -14.671 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.013 -14.467 -16.390 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.356 -14.596 -18.685 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.467 -13.832 -17.524 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.953 -15.318 -18.374 1.00 0.00 H new ATOM 207 N PHE A 14 6.668 -17.537 -14.072 1.00 0.00 N ATOM 208 CA PHE A 14 7.846 -17.508 -13.240 1.00 0.00 C ATOM 209 C PHE A 14 8.965 -18.312 -13.883 1.00 0.00 C ATOM 210 O PHE A 14 10.119 -17.887 -13.903 1.00 0.00 O ATOM 211 CB PHE A 14 7.504 -18.068 -11.861 1.00 0.00 C ATOM 212 CG PHE A 14 8.482 -17.553 -10.826 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.548 -16.181 -10.553 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.325 -18.443 -10.149 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.455 -15.698 -9.604 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.235 -17.958 -9.202 1.00 0.00 C ATOM 217 CZ PHE A 14 10.302 -16.586 -8.930 1.00 0.00 C ATOM 0 H PHE A 14 5.828 -17.895 -13.616 1.00 0.00 H new ATOM 0 HA PHE A 14 8.188 -16.479 -13.131 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.489 -17.781 -11.586 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.531 -19.157 -11.887 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.898 -15.495 -11.076 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.273 -19.502 -10.357 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.502 -14.640 -9.391 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.887 -18.643 -8.680 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.006 -16.213 -8.201 1.00 0.00 H new ATOM 227 N VAL A 15 8.606 -19.468 -14.413 1.00 0.00 N ATOM 228 CA VAL A 15 9.573 -20.343 -15.062 1.00 0.00 C ATOM 229 C VAL A 15 10.294 -19.590 -16.171 1.00 0.00 C ATOM 230 O VAL A 15 11.509 -19.711 -16.332 1.00 0.00 O ATOM 231 CB VAL A 15 8.848 -21.552 -15.655 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.887 -22.573 -16.140 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.915 -22.185 -14.592 1.00 0.00 C ATOM 0 H VAL A 15 7.651 -19.825 -14.408 1.00 0.00 H new ATOM 0 HA VAL A 15 10.303 -20.678 -14.325 1.00 0.00 H new ATOM 0 HB VAL A 15 8.236 -21.236 -16.500 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.377 -23.438 -16.564 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.519 -22.115 -16.901 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.504 -22.892 -15.300 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.403 -23.045 -15.023 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.506 -22.507 -13.735 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.179 -21.449 -14.269 1.00 0.00 H new ATOM 243 N ILE A 16 9.536 -18.811 -16.930 1.00 0.00 N ATOM 244 CA ILE A 16 10.116 -18.034 -18.028 1.00 0.00 C ATOM 245 C ILE A 16 11.261 -17.182 -17.508 1.00 0.00 C ATOM 246 O ILE A 16 12.236 -16.930 -18.212 1.00 0.00 O ATOM 247 CB ILE A 16 9.062 -17.131 -18.662 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.814 -17.956 -18.970 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.610 -16.519 -19.952 1.00 0.00 C ATOM 250 CD1 ILE A 16 8.170 -19.184 -19.820 1.00 0.00 C ATOM 0 H ILE A 16 8.529 -18.697 -16.812 1.00 0.00 H new ATOM 0 HA ILE A 16 10.487 -18.728 -18.782 1.00 0.00 H new ATOM 0 HB ILE A 16 8.807 -16.328 -17.971 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.345 -18.276 -18.040 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.087 -17.340 -19.499 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.853 -15.875 -20.400 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.499 -15.930 -19.726 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.869 -17.314 -20.651 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.266 -19.757 -20.028 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.617 -18.859 -20.759 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.879 -19.809 -19.277 1.00 0.00 H new ATOM 262 N ALA A 17 11.128 -16.745 -16.267 1.00 0.00 N ATOM 263 CA ALA A 17 12.160 -15.930 -15.633 1.00 0.00 C ATOM 264 C ALA A 17 13.331 -16.810 -15.181 1.00 0.00 C ATOM 265 O ALA A 17 14.480 -16.372 -15.152 1.00 0.00 O ATOM 266 CB ALA A 17 11.563 -15.182 -14.433 1.00 0.00 C ATOM 0 H ALA A 17 10.319 -16.938 -15.677 1.00 0.00 H new ATOM 0 HA ALA A 17 12.533 -15.204 -16.356 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.336 -14.575 -13.962 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.752 -14.538 -14.773 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.177 -15.902 -13.711 1.00 0.00 H new ATOM 272 N LEU A 18 13.023 -18.041 -14.813 1.00 0.00 N ATOM 273 CA LEU A 18 14.035 -18.976 -14.354 1.00 0.00 C ATOM 274 C LEU A 18 14.937 -19.435 -15.489 1.00 0.00 C ATOM 275 O LEU A 18 16.154 -19.511 -15.333 1.00 0.00 O ATOM 276 CB LEU A 18 13.341 -20.190 -13.735 1.00 0.00 C ATOM 277 CG LEU A 18 12.463 -19.802 -12.531 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.224 -21.037 -11.682 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.145 -18.757 -11.668 1.00 0.00 C ATOM 0 H LEU A 18 12.075 -18.418 -14.823 1.00 0.00 H new ATOM 0 HA LEU A 18 14.659 -18.470 -13.618 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.725 -20.679 -14.490 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.092 -20.914 -13.418 1.00 0.00 H new ATOM 0 HG LEU A 18 11.526 -19.392 -12.907 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.603 -20.775 -10.825 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.718 -21.796 -12.278 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.179 -21.428 -11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.501 -18.503 -10.826 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.090 -19.153 -11.296 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.335 -17.863 -12.261 1.00 0.00 H new ATOM 291 N ILE A 19 14.342 -19.747 -16.624 1.00 0.00 N ATOM 292 CA ILE A 19 15.129 -20.209 -17.758 1.00 0.00 C ATOM 293 C ILE A 19 16.160 -19.153 -18.129 1.00 0.00 C ATOM 294 O ILE A 19 17.332 -19.460 -18.343 1.00 0.00 O ATOM 295 CB ILE A 19 14.210 -20.527 -18.941 1.00 0.00 C ATOM 296 CG1 ILE A 19 15.035 -20.785 -20.199 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.258 -19.365 -19.188 1.00 0.00 C ATOM 298 CD1 ILE A 19 14.133 -21.408 -21.263 1.00 0.00 C ATOM 0 H ILE A 19 13.337 -19.692 -16.788 1.00 0.00 H new ATOM 0 HA ILE A 19 15.656 -21.124 -17.488 1.00 0.00 H new ATOM 0 HB ILE A 19 13.635 -21.422 -18.702 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.463 -19.853 -20.567 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.868 -21.451 -19.974 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.608 -19.600 -20.031 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.651 -19.196 -18.298 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.832 -18.466 -19.412 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.713 -21.597 -22.167 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.726 -22.348 -20.890 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.315 -20.725 -21.493 1.00 0.00 H new ATOM 310 N ILE A 20 15.722 -17.907 -18.155 1.00 0.00 N ATOM 311 CA ILE A 20 16.612 -16.797 -18.444 1.00 0.00 C ATOM 312 C ILE A 20 17.517 -16.544 -17.238 1.00 0.00 C ATOM 313 O ILE A 20 18.741 -16.520 -17.368 1.00 0.00 O ATOM 314 CB ILE A 20 15.797 -15.553 -18.797 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.733 -14.361 -18.992 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.782 -15.249 -17.705 1.00 0.00 C ATOM 317 CD1 ILE A 20 15.903 -13.103 -19.154 1.00 0.00 C ATOM 0 H ILE A 20 14.754 -17.638 -17.979 1.00 0.00 H new ATOM 0 HA ILE A 20 17.240 -17.040 -19.301 1.00 0.00 H new ATOM 0 HB ILE A 20 15.256 -15.741 -19.725 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.401 -14.263 -18.137 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.360 -14.514 -19.871 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.212 -14.360 -17.975 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.104 -16.095 -17.593 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.302 -15.074 -16.763 1.00 0.00 H new ATOM 0 HD11 ILE A 20 16.563 -12.247 -19.294 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.253 -13.205 -20.023 1.00 0.00 H new ATOM 0 HD13 ILE A 20 15.295 -12.951 -18.262 1.00 0.00 H new ATOM 329 N PHE A 21 16.911 -16.340 -16.065 1.00 0.00 N ATOM 330 CA PHE A 21 17.678 -16.075 -14.854 1.00 0.00 C ATOM 331 C PHE A 21 18.163 -17.368 -14.196 1.00 0.00 C ATOM 332 O PHE A 21 19.340 -17.712 -14.310 1.00 0.00 O ATOM 333 CB PHE A 21 16.849 -15.252 -13.865 1.00 0.00 C ATOM 334 CG PHE A 21 16.282 -14.021 -14.558 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.117 -13.157 -15.294 1.00 0.00 C ATOM 336 CD2 PHE A 21 14.912 -13.743 -14.467 1.00 0.00 C ATOM 337 CE1 PHE A 21 16.578 -12.031 -15.928 1.00 0.00 C ATOM 338 CE2 PHE A 21 14.378 -12.615 -15.104 1.00 0.00 C ATOM 339 CZ PHE A 21 15.211 -11.762 -15.833 1.00 0.00 C ATOM 0 H PHE A 21 15.900 -16.354 -15.933 1.00 0.00 H new ATOM 0 HA PHE A 21 18.559 -15.501 -15.142 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.038 -15.860 -13.464 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.469 -14.951 -13.021 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.174 -13.364 -15.369 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.266 -14.400 -13.904 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.220 -11.370 -16.491 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.321 -12.404 -15.031 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.797 -10.894 -16.324 1.00 0.00 H new ATOM 349 N GLY A 22 17.267 -18.088 -13.507 1.00 0.00 N ATOM 350 CA GLY A 22 17.649 -19.337 -12.844 1.00 0.00 C ATOM 351 C GLY A 22 17.244 -19.305 -11.368 1.00 0.00 C ATOM 352 O GLY A 22 17.314 -18.256 -10.728 1.00 0.00 O ATOM 0 H GLY A 22 16.286 -17.830 -13.396 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.170 -20.181 -13.341 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.725 -19.486 -12.929 1.00 0.00 H new ATOM 356 N PRO A 23 16.824 -20.418 -10.815 1.00 0.00 N ATOM 357 CA PRO A 23 16.408 -20.492 -9.383 1.00 0.00 C ATOM 358 C PRO A 23 17.598 -20.356 -8.434 1.00 0.00 C ATOM 359 O PRO A 23 17.433 -20.010 -7.266 1.00 0.00 O ATOM 360 CB PRO A 23 15.752 -21.875 -9.272 1.00 0.00 C ATOM 361 CG PRO A 23 16.408 -22.687 -10.335 1.00 0.00 C ATOM 362 CD PRO A 23 16.706 -21.725 -11.479 1.00 0.00 C ATOM 0 HA PRO A 23 15.738 -19.680 -9.100 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.910 -22.311 -8.286 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.674 -21.816 -9.426 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.324 -23.147 -9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.756 -23.496 -10.666 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.625 -21.994 -11.999 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.908 -21.726 -12.221 1.00 0.00 H new ATOM 422 N PRO A 27 18.310 -16.182 -6.083 1.00 0.00 N ATOM 423 CA PRO A 27 18.636 -16.013 -4.635 1.00 0.00 C ATOM 424 C PRO A 27 20.046 -15.461 -4.434 1.00 0.00 C ATOM 425 O PRO A 27 20.310 -14.748 -3.468 1.00 0.00 O ATOM 426 CB PRO A 27 18.493 -17.436 -4.053 1.00 0.00 C ATOM 427 CG PRO A 27 18.566 -18.352 -5.233 1.00 0.00 C ATOM 428 CD PRO A 27 17.963 -17.576 -6.397 1.00 0.00 C ATOM 0 HA PRO A 27 17.982 -15.293 -4.143 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.287 -17.651 -3.338 1.00 0.00 H new ATOM 0 HB3 PRO A 27 17.548 -17.551 -3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.597 -18.636 -5.444 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.013 -19.273 -5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.383 -17.891 -7.352 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.884 -17.718 -6.461 1.00 0.00 H new ATOM 436 N GLU A 28 20.942 -15.787 -5.355 1.00 0.00 N ATOM 437 CA GLU A 28 22.315 -15.310 -5.268 1.00 0.00 C ATOM 438 C GLU A 28 22.367 -13.793 -5.405 1.00 0.00 C ATOM 439 O GLU A 28 23.095 -13.119 -4.678 1.00 0.00 O ATOM 440 CB GLU A 28 23.159 -15.966 -6.361 1.00 0.00 C ATOM 441 CG GLU A 28 24.591 -15.449 -6.272 1.00 0.00 C ATOM 442 CD GLU A 28 25.475 -16.168 -7.286 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.932 -16.853 -8.135 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.683 -16.021 -7.197 1.00 0.00 O ATOM 0 H GLU A 28 20.745 -16.375 -6.165 1.00 0.00 H new ATOM 0 HA GLU A 28 22.718 -15.580 -4.292 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.144 -17.050 -6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.740 -15.743 -7.342 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.610 -14.375 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.979 -15.604 -5.265 1.00 0.00 H new ATOM 451 N ILE A 29 21.596 -13.267 -6.341 1.00 0.00 N ATOM 452 CA ILE A 29 21.560 -11.829 -6.572 1.00 0.00 C ATOM 453 C ILE A 29 20.997 -11.108 -5.354 1.00 0.00 C ATOM 454 O ILE A 29 21.518 -10.073 -4.939 1.00 0.00 O ATOM 455 CB ILE A 29 20.685 -11.532 -7.789 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.363 -12.079 -9.041 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.486 -10.021 -7.935 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.354 -12.124 -10.188 1.00 0.00 C ATOM 0 H ILE A 29 20.987 -13.810 -6.953 1.00 0.00 H new ATOM 0 HA ILE A 29 22.575 -11.476 -6.751 1.00 0.00 H new ATOM 0 HB ILE A 29 19.713 -12.007 -7.658 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.211 -11.450 -9.313 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.756 -13.077 -8.848 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.861 -9.819 -8.805 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.001 -9.630 -7.041 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.454 -9.537 -8.063 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.838 -12.515 -11.083 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.521 -12.771 -9.914 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.983 -11.118 -10.386 1.00 0.00 H new ATOM 470 N GLY A 30 19.930 -11.658 -4.790 1.00 0.00 N ATOM 471 CA GLY A 30 19.305 -11.052 -3.622 1.00 0.00 C ATOM 472 C GLY A 30 20.290 -10.983 -2.463 1.00 0.00 C ATOM 473 O GLY A 30 20.382 -9.970 -1.772 1.00 0.00 O ATOM 0 H GLY A 30 19.483 -12.514 -5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.955 -10.050 -3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.430 -11.632 -3.329 1.00 0.00 H new ATOM 477 N ARG A 31 21.025 -12.068 -2.259 1.00 0.00 N ATOM 478 CA ARG A 31 22.002 -12.127 -1.185 1.00 0.00 C ATOM 479 C ARG A 31 23.111 -11.124 -1.418 1.00 0.00 C ATOM 480 O ARG A 31 23.495 -10.383 -0.519 1.00 0.00 O ATOM 481 CB ARG A 31 22.618 -13.512 -1.169 1.00 0.00 C ATOM 482 CG ARG A 31 21.577 -14.538 -0.730 1.00 0.00 C ATOM 483 CD ARG A 31 22.035 -15.918 -1.151 1.00 0.00 C ATOM 484 NE ARG A 31 21.334 -16.942 -0.383 1.00 0.00 N ATOM 485 CZ ARG A 31 21.437 -18.234 -0.687 1.00 0.00 C ATOM 486 NH1 ARG A 31 22.162 -18.615 -1.702 1.00 0.00 N ATOM 487 NH2 ARG A 31 20.806 -19.122 0.034 1.00 0.00 N ATOM 0 H ARG A 31 20.962 -12.916 -2.822 1.00 0.00 H new ATOM 0 HA ARG A 31 21.503 -11.902 -0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.994 -13.764 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.471 -13.533 -0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.443 -14.499 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.610 -14.309 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 31 21.849 -16.061 -2.215 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.110 -16.013 -1.000 1.00 0.00 H new ATOM 0 HE ARG A 31 20.751 -16.661 0.406 1.00 0.00 H new ATOM 0 HH11 ARG A 31 22.653 -17.922 -2.267 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.238 -19.606 -1.931 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.237 -18.824 0.827 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.882 -20.113 -0.196 1.00 0.00 H new ATOM 501 N ALA A 32 23.629 -11.120 -2.634 1.00 0.00 N ATOM 502 CA ALA A 32 24.711 -10.210 -2.973 1.00 0.00 C ATOM 503 C ALA A 32 24.239 -8.769 -2.826 1.00 0.00 C ATOM 504 O ALA A 32 24.961 -7.912 -2.319 1.00 0.00 O ATOM 505 CB ALA A 32 25.180 -10.459 -4.407 1.00 0.00 C ATOM 0 H ALA A 32 23.324 -11.727 -3.394 1.00 0.00 H new ATOM 0 HA ALA A 32 25.545 -10.385 -2.294 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.990 -9.772 -4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.535 -11.485 -4.501 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.350 -10.298 -5.095 1.00 0.00 H new ATOM 511 N ALA A 33 23.008 -8.522 -3.254 1.00 0.00 N ATOM 512 CA ALA A 33 22.413 -7.195 -3.152 1.00 0.00 C ATOM 513 C ALA A 33 22.069 -6.889 -1.704 1.00 0.00 C ATOM 514 O ALA A 33 21.993 -5.729 -1.298 1.00 0.00 O ATOM 515 CB ALA A 33 21.133 -7.125 -3.992 1.00 0.00 C ATOM 0 H ALA A 33 22.401 -9.224 -3.676 1.00 0.00 H new ATOM 0 HA ALA A 33 23.133 -6.464 -3.521 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.697 -6.130 -3.908 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.371 -7.330 -5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.419 -7.865 -3.630 1.00 0.00 H new ATOM 521 N GLY A 34 21.807 -7.944 -0.945 1.00 0.00 N ATOM 522 CA GLY A 34 21.408 -7.787 0.434 1.00 0.00 C ATOM 523 C GLY A 34 22.406 -6.936 1.205 1.00 0.00 C ATOM 524 O GLY A 34 22.031 -5.966 1.851 1.00 0.00 O ATOM 0 H GLY A 34 21.865 -8.911 -1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.422 -7.325 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.323 -8.767 0.904 1.00 0.00 H new ATOM 528 N ARG A 35 23.674 -7.295 1.118 1.00 0.00 N ATOM 529 CA ARG A 35 24.717 -6.556 1.817 1.00 0.00 C ATOM 530 C ARG A 35 24.803 -5.129 1.308 1.00 0.00 C ATOM 531 O ARG A 35 24.965 -4.199 2.087 1.00 0.00 O ATOM 532 CB ARG A 35 26.055 -7.265 1.615 1.00 0.00 C ATOM 533 CG ARG A 35 26.118 -8.489 2.520 1.00 0.00 C ATOM 534 CD ARG A 35 24.981 -9.460 2.195 1.00 0.00 C ATOM 535 NE ARG A 35 25.310 -10.800 2.671 1.00 0.00 N ATOM 536 CZ ARG A 35 25.077 -11.161 3.930 1.00 0.00 C ATOM 537 NH1 ARG A 35 24.556 -10.309 4.768 1.00 0.00 N ATOM 538 NH2 ARG A 35 25.375 -12.369 4.328 1.00 0.00 N ATOM 0 H ARG A 35 24.008 -8.090 0.573 1.00 0.00 H new ATOM 0 HA ARG A 35 24.474 -6.521 2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.168 -7.563 0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.877 -6.587 1.844 1.00 0.00 H new ATOM 0 HG2 ARG A 35 27.078 -8.990 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.052 -8.180 3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.057 -9.118 2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.807 -9.481 1.119 1.00 0.00 H new ATOM 0 HE ARG A 35 25.726 -11.472 2.026 1.00 0.00 H new ATOM 0 HH11 ARG A 35 24.327 -9.365 4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 35 24.378 -10.587 5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 35 25.786 -13.035 3.674 1.00 0.00 H new ATOM 0 HH22 ARG A 35 25.197 -12.646 5.293 1.00 0.00 H new ATOM 552 N THR A 36 24.672 -4.967 0.006 1.00 0.00 N ATOM 553 CA THR A 36 24.709 -3.647 -0.609 1.00 0.00 C ATOM 554 C THR A 36 23.519 -2.814 -0.128 1.00 0.00 C ATOM 555 O THR A 36 23.647 -1.623 0.156 1.00 0.00 O ATOM 556 CB THR A 36 24.682 -3.808 -2.136 1.00 0.00 C ATOM 557 OG1 THR A 36 25.984 -4.142 -2.596 1.00 0.00 O ATOM 558 CG2 THR A 36 24.204 -2.523 -2.812 1.00 0.00 C ATOM 0 H THR A 36 24.538 -5.735 -0.652 1.00 0.00 H new ATOM 0 HA THR A 36 25.623 -3.127 -0.322 1.00 0.00 H new ATOM 0 HB THR A 36 23.985 -4.605 -2.392 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.970 -4.247 -3.570 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.194 -2.663 -3.893 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.198 -2.283 -2.468 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.879 -1.706 -2.558 1.00 0.00 H new ATOM 566 N LEU A 37 22.362 -3.453 -0.062 1.00 0.00 N ATOM 567 CA LEU A 37 21.148 -2.783 0.367 1.00 0.00 C ATOM 568 C LEU A 37 21.270 -2.303 1.808 1.00 0.00 C ATOM 569 O LEU A 37 20.770 -1.240 2.174 1.00 0.00 O ATOM 570 CB LEU A 37 19.974 -3.732 0.225 1.00 0.00 C ATOM 571 CG LEU A 37 19.652 -3.931 -1.268 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.926 -5.260 -1.466 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.749 -2.796 -1.781 1.00 0.00 C ATOM 0 H LEU A 37 22.239 -4.437 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 37 20.987 -1.908 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.209 -4.690 0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.104 -3.332 0.745 1.00 0.00 H new ATOM 0 HG LEU A 37 20.589 -3.927 -1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.700 -5.397 -2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.561 -6.076 -1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.998 -5.256 -0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.532 -2.953 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.817 -2.789 -1.216 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.258 -1.840 -1.653 1.00 0.00 H new ATOM 585 N LEU A 38 21.946 -3.092 2.615 1.00 0.00 N ATOM 586 CA LEU A 38 22.155 -2.751 4.012 1.00 0.00 C ATOM 587 C LEU A 38 22.873 -1.418 4.119 1.00 0.00 C ATOM 588 O LEU A 38 22.650 -0.655 5.047 1.00 0.00 O ATOM 589 CB LEU A 38 23.000 -3.849 4.696 1.00 0.00 C ATOM 590 CG LEU A 38 22.130 -4.886 5.418 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.293 -4.202 6.520 1.00 0.00 C ATOM 592 CD2 LEU A 38 21.219 -5.641 4.431 1.00 0.00 C ATOM 0 H LEU A 38 22.363 -3.978 2.329 1.00 0.00 H new ATOM 0 HA LEU A 38 21.187 -2.677 4.507 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.614 -4.350 3.948 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.681 -3.388 5.411 1.00 0.00 H new ATOM 0 HG LEU A 38 22.790 -5.619 5.881 1.00 0.00 H new ATOM 0 HD11 LEU A 38 20.679 -4.947 7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.959 -3.729 7.242 1.00 0.00 H new ATOM 0 HD13 LEU A 38 20.649 -3.446 6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 38 20.616 -6.368 4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 38 20.563 -4.932 3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 38 21.832 -6.158 3.693 1.00 0.00 H new ATOM 604 N GLU A 39 23.762 -1.169 3.191 1.00 0.00 N ATOM 605 CA GLU A 39 24.530 0.063 3.194 1.00 0.00 C ATOM 606 C GLU A 39 23.674 1.215 2.671 1.00 0.00 C ATOM 607 O GLU A 39 23.950 2.383 2.953 1.00 0.00 O ATOM 608 CB GLU A 39 25.793 -0.107 2.336 1.00 0.00 C ATOM 609 CG GLU A 39 26.134 -1.585 2.227 1.00 0.00 C ATOM 610 CD GLU A 39 27.531 -1.760 1.639 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.814 -1.121 0.637 1.00 0.00 O ATOM 612 OE2 GLU A 39 28.298 -2.523 2.199 1.00 0.00 O ATOM 0 H GLU A 39 23.976 -1.801 2.420 1.00 0.00 H new ATOM 0 HA GLU A 39 24.832 0.295 4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.631 0.314 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.625 0.438 2.782 1.00 0.00 H new ATOM 0 HG2 GLU A 39 26.084 -2.051 3.211 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.401 -2.090 1.598 1.00 0.00 H new ATOM 619 N PHE A 40 22.645 0.883 1.890 1.00 0.00 N ATOM 620 CA PHE A 40 21.779 1.904 1.321 1.00 0.00 C ATOM 621 C PHE A 40 20.995 2.646 2.398 1.00 0.00 C ATOM 622 O PHE A 40 20.933 3.877 2.402 1.00 0.00 O ATOM 623 CB PHE A 40 20.811 1.237 0.322 1.00 0.00 C ATOM 624 CG PHE A 40 21.072 1.723 -1.086 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.988 3.088 -1.370 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.397 0.812 -2.099 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.235 3.550 -2.668 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.643 1.272 -3.399 1.00 0.00 C ATOM 629 CZ PHE A 40 21.561 2.642 -3.683 1.00 0.00 C ATOM 0 H PHE A 40 22.397 -0.075 1.642 1.00 0.00 H new ATOM 0 HA PHE A 40 22.400 2.640 0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.927 0.154 0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.782 1.459 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.732 3.787 -0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.458 -0.243 -1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.174 4.606 -2.887 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.896 0.572 -4.182 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.749 2.998 -4.685 1.00 0.00 H new ATOM 639 N LYS A 41 20.383 1.890 3.293 1.00 0.00 N ATOM 640 CA LYS A 41 19.588 2.483 4.352 1.00 0.00 C ATOM 641 C LYS A 41 20.460 3.333 5.265 1.00 0.00 C ATOM 642 O LYS A 41 20.024 4.361 5.784 1.00 0.00 O ATOM 643 CB LYS A 41 18.893 1.396 5.157 1.00 0.00 C ATOM 644 CG LYS A 41 19.934 0.429 5.756 1.00 0.00 C ATOM 645 CD LYS A 41 19.938 0.540 7.288 1.00 0.00 C ATOM 646 CE LYS A 41 20.941 -0.449 7.873 1.00 0.00 C ATOM 647 NZ LYS A 41 20.306 -1.790 7.984 1.00 0.00 N ATOM 0 H LYS A 41 20.421 0.871 3.307 1.00 0.00 H new ATOM 0 HA LYS A 41 18.833 3.125 3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.302 1.846 5.955 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.201 0.847 4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.705 -0.594 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.924 0.661 5.364 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.197 1.555 7.588 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.941 0.336 7.680 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.826 -0.505 7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.273 -0.109 8.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.004 -2.477 8.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.505 -1.741 8.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.964 -2.091 7.049 1.00 0.00 H new ATOM 661 N SER A 42 21.695 2.893 5.450 1.00 0.00 N ATOM 662 CA SER A 42 22.637 3.606 6.297 1.00 0.00 C ATOM 663 C SER A 42 22.951 4.968 5.693 1.00 0.00 C ATOM 664 O SER A 42 23.056 5.966 6.405 1.00 0.00 O ATOM 665 CB SER A 42 23.921 2.802 6.431 1.00 0.00 C ATOM 666 OG SER A 42 23.688 1.663 7.250 1.00 0.00 O ATOM 0 H SER A 42 22.068 2.045 5.024 1.00 0.00 H new ATOM 0 HA SER A 42 22.192 3.744 7.282 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.270 2.489 5.447 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.706 3.421 6.866 1.00 0.00 H new ATOM 0 HG SER A 42 24.516 1.145 7.334 1.00 0.00 H new ATOM 672 N ALA A 43 23.079 5.005 4.369 1.00 0.00 N ATOM 673 CA ALA A 43 23.357 6.253 3.676 1.00 0.00 C ATOM 674 C ALA A 43 22.129 7.142 3.718 1.00 0.00 C ATOM 675 O ALA A 43 22.236 8.349 3.893 1.00 0.00 O ATOM 676 CB ALA A 43 23.761 5.976 2.225 1.00 0.00 C ATOM 0 H ALA A 43 22.995 4.190 3.761 1.00 0.00 H new ATOM 0 HA ALA A 43 24.184 6.761 4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.966 6.919 1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.655 5.353 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.949 5.458 1.714 1.00 0.00 H new ATOM 682 N THR A 44 20.963 6.525 3.571 1.00 0.00 N ATOM 683 CA THR A 44 19.711 7.250 3.599 1.00 0.00 C ATOM 684 C THR A 44 19.502 7.909 4.959 1.00 0.00 C ATOM 685 O THR A 44 19.076 9.054 5.042 1.00 0.00 O ATOM 686 CB THR A 44 18.569 6.276 3.303 1.00 0.00 C ATOM 687 OG1 THR A 44 18.504 6.026 1.907 1.00 0.00 O ATOM 688 CG2 THR A 44 17.244 6.852 3.791 1.00 0.00 C ATOM 0 H THR A 44 20.865 5.519 3.431 1.00 0.00 H new ATOM 0 HA THR A 44 19.731 8.036 2.844 1.00 0.00 H new ATOM 0 HB THR A 44 18.757 5.339 3.828 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.773 5.401 1.720 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.440 6.149 3.574 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.296 7.024 4.866 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.048 7.796 3.282 1.00 0.00 H new ATOM 696 N LYS A 45 19.787 7.171 6.019 1.00 0.00 N ATOM 697 CA LYS A 45 19.608 7.695 7.364 1.00 0.00 C ATOM 698 C LYS A 45 20.477 8.924 7.578 1.00 0.00 C ATOM 699 O LYS A 45 20.055 9.896 8.203 1.00 0.00 O ATOM 700 CB LYS A 45 19.967 6.623 8.396 1.00 0.00 C ATOM 701 CG LYS A 45 19.994 7.234 9.824 1.00 0.00 C ATOM 702 CD LYS A 45 21.443 7.501 10.265 1.00 0.00 C ATOM 703 CE LYS A 45 22.073 6.215 10.807 1.00 0.00 C ATOM 704 NZ LYS A 45 23.498 6.474 11.160 1.00 0.00 N ATOM 0 H LYS A 45 20.140 6.215 5.976 1.00 0.00 H new ATOM 0 HA LYS A 45 18.563 7.979 7.487 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.241 5.811 8.354 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.940 6.192 8.159 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.425 8.164 9.840 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.513 6.554 10.527 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.025 7.873 9.422 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.461 8.275 11.032 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.526 5.871 11.685 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.010 5.423 10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.928 5.602 11.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.015 6.784 10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.546 7.217 11.886 1.00 0.00 H new ATOM 718 N SER A 46 21.699 8.872 7.072 1.00 0.00 N ATOM 719 CA SER A 46 22.620 9.988 7.219 1.00 0.00 C ATOM 720 C SER A 46 22.388 11.037 6.131 1.00 0.00 C ATOM 721 O SER A 46 22.571 12.235 6.358 1.00 0.00 O ATOM 722 CB SER A 46 24.052 9.466 7.169 1.00 0.00 C ATOM 723 OG SER A 46 24.436 9.025 8.465 1.00 0.00 O ATOM 0 H SER A 46 22.075 8.074 6.559 1.00 0.00 H new ATOM 0 HA SER A 46 22.445 10.470 8.181 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.128 8.645 6.456 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.726 10.251 6.825 1.00 0.00 H new ATOM 0 HG SER A 46 25.355 8.687 8.436 1.00 0.00 H new