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+ -161:sc= -3.84! (180deg=-4.38!) USER MOD Single : A 42 SER OG : rot 95:sc= 0.121 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 -1.286 -19.221 -12.250 1.00 0.00 N ATOM 125 CA GLY A 9 -0.668 -19.023 -13.553 1.00 0.00 C ATOM 126 C GLY A 9 0.693 -18.352 -13.403 1.00 0.00 C ATOM 127 O GLY A 9 1.578 -18.528 -14.241 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.553 -19.983 -14.057 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.315 -18.409 -14.179 1.00 0.00 H new ATOM 131 N LEU A 10 0.855 -17.578 -12.330 1.00 0.00 N ATOM 132 CA LEU A 10 2.109 -16.886 -12.088 1.00 0.00 C ATOM 133 C LEU A 10 3.249 -17.881 -11.906 1.00 0.00 C ATOM 134 O LEU A 10 4.350 -17.667 -12.406 1.00 0.00 O ATOM 135 CB LEU A 10 1.983 -16.002 -10.845 1.00 0.00 C ATOM 136 CG LEU A 10 3.290 -15.191 -10.618 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.954 -13.800 -10.069 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.203 -15.904 -9.607 1.00 0.00 C ATOM 0 H LEU A 10 0.137 -17.419 -11.623 1.00 0.00 H new ATOM 0 HA LEU A 10 2.333 -16.262 -12.953 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.141 -15.320 -10.960 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.775 -16.620 -9.972 1.00 0.00 H new ATOM 0 HG LEU A 10 3.803 -15.105 -11.576 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.875 -13.238 -9.913 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.322 -13.270 -10.782 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.425 -13.901 -9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.112 -15.320 -9.463 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.682 -16.006 -8.655 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.463 -16.892 -9.986 1.00 0.00 H new ATOM 150 N ILE A 11 2.981 -18.961 -11.177 1.00 0.00 N ATOM 151 CA ILE A 11 4.003 -19.972 -10.925 1.00 0.00 C ATOM 152 C ILE A 11 4.490 -20.576 -12.233 1.00 0.00 C ATOM 153 O ILE A 11 5.689 -20.707 -12.439 1.00 0.00 O ATOM 154 CB ILE A 11 3.420 -21.074 -10.008 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.427 -20.594 -8.551 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.252 -22.358 -10.116 1.00 0.00 C ATOM 157 CD1 ILE A 11 2.761 -19.224 -8.454 1.00 0.00 C ATOM 0 H ILE A 11 2.074 -19.158 -10.754 1.00 0.00 H new ATOM 0 HA ILE A 11 4.854 -19.504 -10.430 1.00 0.00 H new ATOM 0 HB ILE A 11 2.398 -21.282 -10.325 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.900 -21.310 -7.920 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.451 -20.537 -8.182 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.828 -23.122 -9.465 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.241 -22.713 -11.147 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.279 -22.153 -9.814 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.769 -18.888 -7.417 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.306 -18.510 -9.071 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.731 -19.294 -8.805 1.00 0.00 H new ATOM 169 N LEU A 12 3.571 -20.919 -13.116 1.00 0.00 N ATOM 170 CA LEU A 12 3.941 -21.503 -14.388 1.00 0.00 C ATOM 171 C LEU A 12 4.818 -20.547 -15.168 1.00 0.00 C ATOM 172 O LEU A 12 5.832 -20.950 -15.724 1.00 0.00 O ATOM 173 CB LEU A 12 2.677 -21.813 -15.183 1.00 0.00 C ATOM 174 CG LEU A 12 3.037 -22.309 -16.610 1.00 0.00 C ATOM 175 CD1 LEU A 12 2.140 -23.491 -16.997 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.829 -21.176 -17.625 1.00 0.00 C ATOM 0 H LEU A 12 2.567 -20.803 -12.975 1.00 0.00 H new ATOM 0 HA LEU A 12 4.499 -22.423 -14.213 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.092 -22.573 -14.665 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.054 -20.921 -15.249 1.00 0.00 H new ATOM 0 HG LEU A 12 4.081 -22.623 -16.616 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.400 -23.832 -17.999 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.285 -24.306 -16.287 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.096 -23.177 -16.980 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.083 -21.531 -18.624 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.786 -20.859 -17.607 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.469 -20.333 -17.366 1.00 0.00 H new ATOM 188 N ILE A 13 4.435 -19.279 -15.180 1.00 0.00 N ATOM 189 CA ILE A 13 5.210 -18.262 -15.875 1.00 0.00 C ATOM 190 C ILE A 13 6.562 -18.084 -15.217 1.00 0.00 C ATOM 191 O ILE A 13 7.579 -17.920 -15.890 1.00 0.00 O ATOM 192 CB ILE A 13 4.457 -16.918 -15.865 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.367 -16.936 -16.945 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.433 -15.755 -16.129 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.425 -15.749 -16.747 1.00 0.00 C ATOM 0 H ILE A 13 3.595 -18.930 -14.718 1.00 0.00 H new ATOM 0 HA ILE A 13 5.354 -18.588 -16.905 1.00 0.00 H new ATOM 0 HB ILE A 13 4.000 -16.774 -14.886 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.822 -16.891 -17.935 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.807 -17.870 -16.894 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.886 -14.812 -16.119 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.198 -15.739 -15.353 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.905 -15.890 -17.102 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.653 -15.765 -17.516 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.960 -15.814 -15.764 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.990 -14.820 -16.820 1.00 0.00 H new ATOM 207 N PHE A 14 6.558 -18.061 -13.901 1.00 0.00 N ATOM 208 CA PHE A 14 7.777 -17.837 -13.175 1.00 0.00 C ATOM 209 C PHE A 14 8.808 -18.889 -13.563 1.00 0.00 C ATOM 210 O PHE A 14 9.981 -18.579 -13.755 1.00 0.00 O ATOM 211 CB PHE A 14 7.482 -17.874 -11.676 1.00 0.00 C ATOM 212 CG PHE A 14 8.470 -17.004 -10.930 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.810 -17.382 -10.845 1.00 0.00 C ATOM 214 CD2 PHE A 14 8.040 -15.807 -10.342 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.722 -16.563 -10.170 1.00 0.00 C ATOM 216 CE2 PHE A 14 8.951 -14.991 -9.664 1.00 0.00 C ATOM 217 CZ PHE A 14 10.293 -15.369 -9.578 1.00 0.00 C ATOM 0 H PHE A 14 5.729 -18.194 -13.322 1.00 0.00 H new ATOM 0 HA PHE A 14 8.187 -16.858 -13.423 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.466 -17.527 -11.489 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.541 -18.899 -11.311 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.143 -18.304 -11.299 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.003 -15.514 -10.413 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.760 -16.853 -10.105 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.618 -14.071 -9.208 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.999 -14.741 -9.055 1.00 0.00 H new ATOM 227 N VAL A 15 8.346 -20.126 -13.685 1.00 0.00 N ATOM 228 CA VAL A 15 9.212 -21.241 -14.051 1.00 0.00 C ATOM 229 C VAL A 15 9.894 -20.964 -15.380 1.00 0.00 C ATOM 230 O VAL A 15 11.082 -21.233 -15.554 1.00 0.00 O ATOM 231 CB VAL A 15 8.383 -22.524 -14.142 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.331 -23.725 -14.298 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.512 -22.676 -12.865 1.00 0.00 C ATOM 0 H VAL A 15 7.371 -20.385 -13.535 1.00 0.00 H new ATOM 0 HA VAL A 15 9.980 -21.362 -13.287 1.00 0.00 H new ATOM 0 HB VAL A 15 7.721 -22.479 -15.007 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.747 -24.643 -14.363 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.923 -23.606 -15.205 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.996 -23.778 -13.436 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.923 -23.591 -12.933 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.157 -22.725 -11.988 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.843 -21.820 -12.777 1.00 0.00 H new ATOM 243 N ILE A 16 9.140 -20.417 -16.315 1.00 0.00 N ATOM 244 CA ILE A 16 9.695 -20.100 -17.631 1.00 0.00 C ATOM 245 C ILE A 16 10.956 -19.268 -17.472 1.00 0.00 C ATOM 246 O ILE A 16 11.895 -19.391 -18.246 1.00 0.00 O ATOM 247 CB ILE A 16 8.684 -19.331 -18.465 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.359 -20.086 -18.463 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.200 -19.178 -19.895 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.547 -21.533 -18.943 1.00 0.00 C ATOM 0 H ILE A 16 8.154 -20.183 -16.197 1.00 0.00 H new ATOM 0 HA ILE A 16 9.934 -21.034 -18.139 1.00 0.00 H new ATOM 0 HB ILE A 16 8.536 -18.338 -18.040 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.938 -20.085 -17.458 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.645 -19.575 -19.109 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.471 -18.626 -20.488 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.145 -18.635 -19.885 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.353 -20.164 -20.334 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.586 -22.048 -18.931 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.945 -21.531 -19.958 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.243 -22.048 -18.281 1.00 0.00 H new ATOM 262 N ALA A 17 10.962 -18.429 -16.455 1.00 0.00 N ATOM 263 CA ALA A 17 12.118 -17.588 -16.162 1.00 0.00 C ATOM 264 C ALA A 17 13.229 -18.427 -15.537 1.00 0.00 C ATOM 265 O ALA A 17 14.410 -18.176 -15.738 1.00 0.00 O ATOM 266 CB ALA A 17 11.704 -16.470 -15.201 1.00 0.00 C ATOM 0 H ALA A 17 10.179 -18.307 -15.813 1.00 0.00 H new ATOM 0 HA ALA A 17 12.489 -17.149 -17.088 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.567 -15.841 -14.981 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.922 -15.866 -15.661 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.328 -16.906 -14.276 1.00 0.00 H new ATOM 272 N LEU A 18 12.833 -19.402 -14.745 1.00 0.00 N ATOM 273 CA LEU A 18 13.781 -20.249 -14.056 1.00 0.00 C ATOM 274 C LEU A 18 14.598 -21.097 -15.012 1.00 0.00 C ATOM 275 O LEU A 18 15.807 -21.257 -14.836 1.00 0.00 O ATOM 276 CB LEU A 18 13.025 -21.154 -13.098 1.00 0.00 C ATOM 277 CG LEU A 18 12.254 -20.327 -12.049 1.00 0.00 C ATOM 278 CD1 LEU A 18 11.743 -21.231 -10.921 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.120 -19.206 -11.475 1.00 0.00 C ATOM 0 H LEU A 18 11.855 -19.627 -14.563 1.00 0.00 H new ATOM 0 HA LEU A 18 14.476 -19.605 -13.517 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.329 -21.780 -13.656 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.724 -21.824 -12.597 1.00 0.00 H new ATOM 0 HG LEU A 18 11.401 -19.870 -12.551 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.202 -20.630 -10.190 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.076 -21.987 -11.335 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.588 -21.719 -10.435 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.546 -18.643 -10.739 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.001 -19.635 -10.997 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.432 -18.539 -12.279 1.00 0.00 H new ATOM 291 N ILE A 19 13.941 -21.645 -16.009 1.00 0.00 N ATOM 292 CA ILE A 19 14.635 -22.482 -16.968 1.00 0.00 C ATOM 293 C ILE A 19 15.739 -21.683 -17.651 1.00 0.00 C ATOM 294 O ILE A 19 16.858 -22.169 -17.816 1.00 0.00 O ATOM 295 CB ILE A 19 13.635 -23.042 -17.987 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.368 -23.665 -19.177 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.720 -21.929 -18.477 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.367 -24.464 -20.013 1.00 0.00 C ATOM 0 H ILE A 19 12.942 -21.531 -16.178 1.00 0.00 H new ATOM 0 HA ILE A 19 15.099 -23.323 -16.453 1.00 0.00 H new ATOM 0 HB ILE A 19 13.041 -23.815 -17.499 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.830 -22.887 -19.784 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.170 -24.315 -18.827 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.012 -22.332 -19.201 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.175 -21.507 -17.632 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.317 -21.149 -18.950 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.880 -24.912 -20.864 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.926 -25.250 -19.400 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.581 -23.800 -20.372 1.00 0.00 H new ATOM 310 N ILE A 20 15.427 -20.448 -18.018 1.00 0.00 N ATOM 311 CA ILE A 20 16.412 -19.581 -18.648 1.00 0.00 C ATOM 312 C ILE A 20 17.362 -18.991 -17.591 1.00 0.00 C ATOM 313 O ILE A 20 18.560 -18.849 -17.844 1.00 0.00 O ATOM 314 CB ILE A 20 15.707 -18.481 -19.452 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.751 -17.505 -20.070 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.726 -17.753 -18.545 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.868 -16.216 -19.249 1.00 0.00 C ATOM 0 H ILE A 20 14.507 -20.026 -17.892 1.00 0.00 H new ATOM 0 HA ILE A 20 17.015 -20.168 -19.341 1.00 0.00 H new ATOM 0 HB ILE A 20 15.152 -18.925 -20.279 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.723 -17.995 -20.121 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.463 -17.262 -21.093 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.221 -16.969 -19.110 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.988 -18.460 -18.165 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.265 -17.308 -17.709 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.605 -15.558 -19.709 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.901 -15.714 -19.220 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.181 -16.459 -18.234 1.00 0.00 H new ATOM 329 N PHE A 21 16.831 -18.657 -16.388 1.00 0.00 N ATOM 330 CA PHE A 21 17.661 -18.100 -15.307 1.00 0.00 C ATOM 331 C PHE A 21 18.036 -19.182 -14.278 1.00 0.00 C ATOM 332 O PHE A 21 19.176 -19.659 -14.295 1.00 0.00 O ATOM 333 CB PHE A 21 16.958 -16.919 -14.638 1.00 0.00 C ATOM 334 CG PHE A 21 16.811 -15.794 -15.648 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.948 -15.163 -16.182 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.536 -15.384 -16.056 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.802 -14.131 -17.119 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.393 -14.356 -16.989 1.00 0.00 C ATOM 339 CZ PHE A 21 16.525 -13.729 -17.522 1.00 0.00 C ATOM 0 H PHE A 21 15.845 -18.764 -16.150 1.00 0.00 H new ATOM 0 HA PHE A 21 18.588 -17.734 -15.749 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.979 -17.224 -14.269 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.532 -16.578 -13.776 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.934 -15.474 -15.870 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.660 -15.865 -15.647 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.676 -13.646 -17.530 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.407 -14.044 -17.300 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.412 -12.934 -18.245 1.00 0.00 H new ATOM 349 N GLY A 22 17.102 -19.592 -13.399 1.00 0.00 N ATOM 350 CA GLY A 22 17.405 -20.641 -12.420 1.00 0.00 C ATOM 351 C GLY A 22 17.201 -20.170 -10.964 1.00 0.00 C ATOM 352 O GLY A 22 17.828 -19.181 -10.559 1.00 0.00 O ATOM 0 H GLY A 22 16.154 -19.220 -13.349 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.769 -21.506 -12.611 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.436 -20.968 -12.551 1.00 0.00 H new ATOM 356 N PRO A 23 16.366 -20.864 -10.160 1.00 0.00 N ATOM 357 CA PRO A 23 16.114 -20.534 -8.714 1.00 0.00 C ATOM 358 C PRO A 23 17.376 -20.321 -7.927 1.00 0.00 C ATOM 359 O PRO A 23 17.343 -19.705 -6.873 1.00 0.00 O ATOM 360 CB PRO A 23 15.380 -21.800 -8.169 1.00 0.00 C ATOM 361 CG PRO A 23 15.532 -22.814 -9.242 1.00 0.00 C ATOM 362 CD PRO A 23 15.507 -22.001 -10.504 1.00 0.00 C ATOM 0 HA PRO A 23 15.552 -19.605 -8.622 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.823 -22.143 -7.234 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.329 -21.592 -7.966 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.465 -23.368 -9.141 1.00 0.00 H new ATOM 0 HG3 PRO A 23 14.724 -23.545 -9.220 1.00 0.00 H new ATOM 0 HD2 PRO A 23 15.894 -22.560 -11.356 1.00 0.00 H new ATOM 0 HD3 PRO A 23 14.497 -21.684 -10.764 1.00 0.00 H new ATOM 422 N PRO A 27 18.436 -15.900 -6.189 1.00 0.00 N ATOM 423 CA PRO A 27 18.910 -15.656 -4.794 1.00 0.00 C ATOM 424 C PRO A 27 20.291 -15.005 -4.779 1.00 0.00 C ATOM 425 O PRO A 27 20.589 -14.168 -3.929 1.00 0.00 O ATOM 426 CB PRO A 27 18.961 -17.056 -4.162 1.00 0.00 C ATOM 427 CG PRO A 27 18.061 -17.899 -4.997 1.00 0.00 C ATOM 428 CD PRO A 27 18.105 -17.308 -6.408 1.00 0.00 C ATOM 0 HA PRO A 27 18.256 -14.973 -4.253 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.978 -17.449 -4.160 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.626 -17.032 -3.125 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.393 -18.937 -5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.045 -17.890 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.854 -17.803 -7.025 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.148 -17.419 -6.918 1.00 0.00 H new ATOM 436 N GLU A 28 21.127 -15.412 -5.726 1.00 0.00 N ATOM 437 CA GLU A 28 22.478 -14.882 -5.824 1.00 0.00 C ATOM 438 C GLU A 28 22.448 -13.387 -6.105 1.00 0.00 C ATOM 439 O GLU A 28 23.222 -12.622 -5.529 1.00 0.00 O ATOM 440 CB GLU A 28 23.242 -15.614 -6.930 1.00 0.00 C ATOM 441 CG GLU A 28 24.643 -15.025 -7.047 1.00 0.00 C ATOM 442 CD GLU A 28 25.469 -15.814 -8.056 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.889 -16.606 -8.779 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.673 -15.612 -8.092 1.00 0.00 O ATOM 0 H GLU A 28 20.892 -16.106 -6.435 1.00 0.00 H new ATOM 0 HA GLU A 28 22.987 -15.040 -4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.300 -16.679 -6.705 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.714 -15.517 -7.878 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.581 -13.981 -7.355 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.134 -15.041 -6.074 1.00 0.00 H new ATOM 451 N ILE A 29 21.557 -12.982 -6.989 1.00 0.00 N ATOM 452 CA ILE A 29 21.436 -11.574 -7.341 1.00 0.00 C ATOM 453 C ILE A 29 20.973 -10.764 -6.135 1.00 0.00 C ATOM 454 O ILE A 29 21.492 -9.679 -5.869 1.00 0.00 O ATOM 455 CB ILE A 29 20.431 -11.411 -8.479 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.988 -12.057 -9.740 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.188 -9.924 -8.742 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.886 -12.154 -10.796 1.00 0.00 C ATOM 0 H ILE A 29 20.908 -13.601 -7.476 1.00 0.00 H new ATOM 0 HA ILE A 29 22.412 -11.209 -7.660 1.00 0.00 H new ATOM 0 HB ILE A 29 19.492 -11.890 -8.202 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.822 -11.470 -10.123 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.375 -13.050 -9.512 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.470 -9.811 -9.555 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.793 -9.455 -7.841 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.127 -9.445 -9.018 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.286 -12.617 -11.698 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.065 -12.760 -10.411 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.520 -11.155 -11.032 1.00 0.00 H new ATOM 470 N GLY A 30 19.991 -11.292 -5.414 1.00 0.00 N ATOM 471 CA GLY A 30 19.466 -10.599 -4.245 1.00 0.00 C ATOM 472 C GLY A 30 20.555 -10.398 -3.201 1.00 0.00 C ATOM 473 O GLY A 30 20.677 -9.324 -2.613 1.00 0.00 O ATOM 0 H GLY A 30 19.547 -12.188 -5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.058 -9.633 -4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.645 -11.173 -3.815 1.00 0.00 H new ATOM 477 N ARG A 31 21.345 -11.440 -2.974 1.00 0.00 N ATOM 478 CA ARG A 31 22.423 -11.374 -1.999 1.00 0.00 C ATOM 479 C ARG A 31 23.461 -10.355 -2.419 1.00 0.00 C ATOM 480 O ARG A 31 23.900 -9.525 -1.624 1.00 0.00 O ATOM 481 CB ARG A 31 23.097 -12.729 -1.940 1.00 0.00 C ATOM 482 CG ARG A 31 22.150 -13.756 -1.323 1.00 0.00 C ATOM 483 CD ARG A 31 22.630 -15.147 -1.677 1.00 0.00 C ATOM 484 NE ARG A 31 22.059 -16.130 -0.762 1.00 0.00 N ATOM 485 CZ ARG A 31 22.153 -17.435 -0.997 1.00 0.00 C ATOM 486 NH1 ARG A 31 22.749 -17.866 -2.075 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.642 -18.285 -0.148 1.00 0.00 N ATOM 0 H ARG A 31 21.259 -12.338 -3.451 1.00 0.00 H new ATOM 0 HA ARG A 31 22.008 -11.090 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.386 -13.045 -2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.011 -12.664 -1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.116 -13.634 -0.240 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.136 -13.603 -1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.346 -15.387 -2.702 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.718 -15.186 -1.630 1.00 0.00 H new ATOM 0 HE ARG A 31 21.577 -15.808 0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 31 23.144 -17.201 -2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.820 -18.868 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.173 -17.947 0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.712 -19.287 -0.325 1.00 0.00 H new ATOM 501 N ALA A 32 23.859 -10.440 -3.678 1.00 0.00 N ATOM 502 CA ALA A 32 24.865 -9.529 -4.201 1.00 0.00 C ATOM 503 C ALA A 32 24.355 -8.095 -4.113 1.00 0.00 C ATOM 504 O ALA A 32 25.047 -7.207 -3.616 1.00 0.00 O ATOM 505 CB ALA A 32 25.186 -9.872 -5.654 1.00 0.00 C ATOM 0 H ALA A 32 23.506 -11.121 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 32 25.773 -9.629 -3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.940 -9.182 -6.033 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.566 -10.892 -5.712 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.282 -9.787 -6.256 1.00 0.00 H new ATOM 511 N ALA A 33 23.126 -7.887 -4.572 1.00 0.00 N ATOM 512 CA ALA A 33 22.511 -6.568 -4.513 1.00 0.00 C ATOM 513 C ALA A 33 22.305 -6.173 -3.061 1.00 0.00 C ATOM 514 O ALA A 33 22.282 -4.992 -2.715 1.00 0.00 O ATOM 515 CB ALA A 33 21.152 -6.590 -5.221 1.00 0.00 C ATOM 0 H ALA A 33 22.539 -8.611 -4.987 1.00 0.00 H new ATOM 0 HA ALA A 33 23.165 -5.849 -5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.700 -5.599 -5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.290 -6.874 -6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.498 -7.312 -4.731 1.00 0.00 H new ATOM 521 N GLY A 34 22.122 -7.185 -2.222 1.00 0.00 N ATOM 522 CA GLY A 34 21.876 -6.954 -0.814 1.00 0.00 C ATOM 523 C GLY A 34 22.978 -6.098 -0.197 1.00 0.00 C ATOM 524 O GLY A 34 22.705 -5.150 0.539 1.00 0.00 O ATOM 0 H GLY A 34 22.140 -8.167 -2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.913 -6.460 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.817 -7.908 -0.291 1.00 0.00 H new ATOM 528 N ARG A 35 24.223 -6.440 -0.507 1.00 0.00 N ATOM 529 CA ARG A 35 25.366 -5.699 0.017 1.00 0.00 C ATOM 530 C ARG A 35 25.396 -4.290 -0.550 1.00 0.00 C ATOM 531 O ARG A 35 25.691 -3.331 0.158 1.00 0.00 O ATOM 532 CB ARG A 35 26.666 -6.427 -0.333 1.00 0.00 C ATOM 533 CG ARG A 35 26.470 -7.934 -0.164 1.00 0.00 C ATOM 534 CD ARG A 35 25.926 -8.230 1.234 1.00 0.00 C ATOM 535 NE ARG A 35 26.714 -7.526 2.241 1.00 0.00 N ATOM 536 CZ ARG A 35 27.874 -8.010 2.668 1.00 0.00 C ATOM 537 NH1 ARG A 35 28.324 -9.139 2.190 1.00 0.00 N ATOM 538 NH2 ARG A 35 28.566 -7.359 3.563 1.00 0.00 N ATOM 0 H ARG A 35 24.467 -7.221 -1.115 1.00 0.00 H new ATOM 0 HA ARG A 35 25.269 -5.636 1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.957 -6.200 -1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.474 -6.080 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.779 -8.308 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.417 -8.453 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.882 -7.923 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.955 -9.303 1.424 1.00 0.00 H new ATOM 0 HE ARG A 35 26.367 -6.646 2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 35 27.784 -9.648 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 35 29.215 -9.512 2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 35 28.216 -6.477 3.936 1.00 0.00 H new ATOM 0 HH22 ARG A 35 29.457 -7.733 3.890 1.00 0.00 H new ATOM 552 N THR A 36 25.081 -4.179 -1.831 1.00 0.00 N ATOM 553 CA THR A 36 25.062 -2.893 -2.504 1.00 0.00 C ATOM 554 C THR A 36 23.995 -1.996 -1.887 1.00 0.00 C ATOM 555 O THR A 36 24.212 -0.808 -1.679 1.00 0.00 O ATOM 556 CB THR A 36 24.787 -3.114 -3.999 1.00 0.00 C ATOM 557 OG1 THR A 36 25.973 -3.568 -4.634 1.00 0.00 O ATOM 558 CG2 THR A 36 24.311 -1.820 -4.660 1.00 0.00 C ATOM 0 H THR A 36 24.834 -4.969 -2.427 1.00 0.00 H new ATOM 0 HA THR A 36 26.028 -2.401 -2.387 1.00 0.00 H new ATOM 0 HB THR A 36 24.002 -3.863 -4.104 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.799 -3.711 -5.588 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.122 -2.000 -5.718 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.392 -1.483 -4.180 1.00 0.00 H new ATOM 0 HG23 THR A 36 25.079 -1.053 -4.554 1.00 0.00 H new ATOM 566 N LEU A 37 22.836 -2.565 -1.617 1.00 0.00 N ATOM 567 CA LEU A 37 21.750 -1.801 -1.035 1.00 0.00 C ATOM 568 C LEU A 37 22.015 -1.491 0.425 1.00 0.00 C ATOM 569 O LEU A 37 21.618 -0.448 0.944 1.00 0.00 O ATOM 570 CB LEU A 37 20.460 -2.577 -1.168 1.00 0.00 C ATOM 571 CG LEU A 37 20.039 -2.609 -2.647 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.068 -3.766 -2.884 1.00 0.00 C ATOM 573 CD2 LEU A 37 19.343 -1.292 -3.043 1.00 0.00 C ATOM 0 H LEU A 37 22.623 -3.547 -1.790 1.00 0.00 H new ATOM 0 HA LEU A 37 21.670 -0.855 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.592 -3.592 -0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.679 -2.114 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 37 20.935 -2.740 -3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.773 -3.784 -3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.554 -4.707 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.184 -3.632 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 37 19.053 -1.335 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 37 18.455 -1.150 -2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 37 20.028 -0.458 -2.890 1.00 0.00 H new ATOM 585 N LEU A 38 22.675 -2.423 1.076 1.00 0.00 N ATOM 586 CA LEU A 38 22.995 -2.295 2.483 1.00 0.00 C ATOM 587 C LEU A 38 23.811 -1.035 2.723 1.00 0.00 C ATOM 588 O LEU A 38 23.635 -0.354 3.726 1.00 0.00 O ATOM 589 CB LEU A 38 23.807 -3.521 2.926 1.00 0.00 C ATOM 590 CG LEU A 38 24.221 -3.401 4.408 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.087 -3.891 5.321 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.483 -4.234 4.652 1.00 0.00 C ATOM 0 H LEU A 38 23.005 -3.288 0.648 1.00 0.00 H new ATOM 0 HA LEU A 38 22.071 -2.232 3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.216 -4.425 2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.696 -3.618 2.303 1.00 0.00 H new ATOM 0 HG LEU A 38 24.424 -2.355 4.638 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.394 -3.800 6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.196 -3.286 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 38 22.865 -4.935 5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 38 25.777 -4.151 5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.281 -5.278 4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.290 -3.867 4.018 1.00 0.00 H new ATOM 604 N GLU A 39 24.720 -0.741 1.821 1.00 0.00 N ATOM 605 CA GLU A 39 25.552 0.435 1.978 1.00 0.00 C ATOM 606 C GLU A 39 24.771 1.687 1.592 1.00 0.00 C ATOM 607 O GLU A 39 25.106 2.791 2.022 1.00 0.00 O ATOM 608 CB GLU A 39 26.815 0.312 1.126 1.00 0.00 C ATOM 609 CG GLU A 39 26.416 -0.067 -0.279 1.00 0.00 C ATOM 610 CD GLU A 39 27.608 0.048 -1.224 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.696 -0.326 -0.821 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.413 0.506 -2.337 1.00 0.00 O ATOM 0 H GLU A 39 24.902 -1.290 0.981 1.00 0.00 H new ATOM 0 HA GLU A 39 25.848 0.516 3.024 1.00 0.00 H new ATOM 0 HB2 GLU A 39 27.361 1.255 1.122 1.00 0.00 H new ATOM 0 HB3 GLU A 39 27.482 -0.441 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 39 26.032 -1.087 -0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.609 0.581 -0.621 1.00 0.00 H new ATOM 619 N PHE A 40 23.732 1.517 0.766 1.00 0.00 N ATOM 620 CA PHE A 40 22.936 2.652 0.332 1.00 0.00 C ATOM 621 C PHE A 40 22.091 3.223 1.468 1.00 0.00 C ATOM 622 O PHE A 40 22.068 4.434 1.689 1.00 0.00 O ATOM 623 CB PHE A 40 22.032 2.197 -0.823 1.00 0.00 C ATOM 624 CG PHE A 40 22.600 2.627 -2.161 1.00 0.00 C ATOM 625 CD1 PHE A 40 22.810 3.986 -2.419 1.00 0.00 C ATOM 626 CD2 PHE A 40 22.917 1.671 -3.132 1.00 0.00 C ATOM 627 CE1 PHE A 40 23.337 4.391 -3.650 1.00 0.00 C ATOM 628 CE2 PHE A 40 23.444 2.075 -4.365 1.00 0.00 C ATOM 629 CZ PHE A 40 23.654 3.436 -4.624 1.00 0.00 C ATOM 0 H PHE A 40 23.432 0.616 0.394 1.00 0.00 H new ATOM 0 HA PHE A 40 23.607 3.446 0.004 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.926 1.112 -0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 40 21.034 2.617 -0.696 1.00 0.00 H new ATOM 0 HD1 PHE A 40 22.565 4.722 -1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 40 22.755 0.622 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 40 23.499 5.440 -3.849 1.00 0.00 H new ATOM 0 HE2 PHE A 40 23.688 1.338 -5.116 1.00 0.00 H new ATOM 0 HZ PHE A 40 24.060 3.748 -5.575 1.00 0.00 H new ATOM 639 N LYS A 41 21.386 2.350 2.167 1.00 0.00 N ATOM 640 CA LYS A 41 20.531 2.787 3.255 1.00 0.00 C ATOM 641 C LYS A 41 21.356 3.435 4.355 1.00 0.00 C ATOM 642 O LYS A 41 20.918 4.386 5.001 1.00 0.00 O ATOM 643 CB LYS A 41 19.747 1.608 3.808 1.00 0.00 C ATOM 644 CG LYS A 41 20.709 0.512 4.309 1.00 0.00 C ATOM 645 CD LYS A 41 20.612 0.389 5.838 1.00 0.00 C ATOM 646 CE LYS A 41 21.553 -0.705 6.326 1.00 0.00 C ATOM 647 NZ LYS A 41 20.883 -2.027 6.189 1.00 0.00 N ATOM 0 H LYS A 41 21.389 1.343 2.002 1.00 0.00 H new ATOM 0 HA LYS A 41 19.830 3.527 2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.106 1.940 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 41 19.094 1.202 3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.462 -0.442 3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.732 0.753 4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.870 1.339 6.306 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.588 0.158 6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.477 -0.691 5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.826 -0.529 7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.361 -2.723 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.887 -1.943 6.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.932 -2.340 5.199 1.00 0.00 H new ATOM 661 N SER A 42 22.557 2.916 4.553 1.00 0.00 N ATOM 662 CA SER A 42 23.450 3.448 5.565 1.00 0.00 C ATOM 663 C SER A 42 23.854 4.870 5.193 1.00 0.00 C ATOM 664 O SER A 42 23.923 5.753 6.050 1.00 0.00 O ATOM 665 CB SER A 42 24.689 2.569 5.678 1.00 0.00 C ATOM 666 OG SER A 42 24.342 1.338 6.299 1.00 0.00 O ATOM 0 H SER A 42 22.934 2.128 4.026 1.00 0.00 H new ATOM 0 HA SER A 42 22.937 3.460 6.527 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.108 2.384 4.689 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.457 3.078 6.260 1.00 0.00 H new ATOM 0 HG SER A 42 24.150 0.667 5.611 1.00 0.00 H new ATOM 672 N ALA A 43 24.103 5.089 3.903 1.00 0.00 N ATOM 673 CA ALA A 43 24.478 6.414 3.418 1.00 0.00 C ATOM 674 C ALA A 43 23.262 7.336 3.408 1.00 0.00 C ATOM 675 O ALA A 43 23.343 8.494 3.805 1.00 0.00 O ATOM 676 CB ALA A 43 25.062 6.311 2.008 1.00 0.00 C ATOM 0 H ALA A 43 24.052 4.371 3.180 1.00 0.00 H new ATOM 0 HA ALA A 43 25.232 6.830 4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.339 7.305 1.655 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.946 5.673 2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 43 24.318 5.882 1.337 1.00 0.00 H new ATOM 682 N THR A 44 22.134 6.805 2.956 1.00 0.00 N ATOM 683 CA THR A 44 20.895 7.564 2.905 1.00 0.00 C ATOM 684 C THR A 44 20.430 7.956 4.307 1.00 0.00 C ATOM 685 O THR A 44 19.997 9.085 4.533 1.00 0.00 O ATOM 686 CB THR A 44 19.833 6.721 2.191 1.00 0.00 C ATOM 687 OG1 THR A 44 19.987 6.855 0.786 1.00 0.00 O ATOM 688 CG2 THR A 44 18.426 7.136 2.616 1.00 0.00 C ATOM 0 H THR A 44 22.053 5.846 2.618 1.00 0.00 H new ATOM 0 HA THR A 44 21.060 8.489 2.353 1.00 0.00 H new ATOM 0 HB THR A 44 19.970 5.676 2.471 1.00 0.00 H new ATOM 0 HG1 THR A 44 19.309 6.314 0.330 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.692 6.522 2.094 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.315 6.998 3.692 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.265 8.185 2.366 1.00 0.00 H new ATOM 696 N LYS A 45 20.512 7.013 5.231 1.00 0.00 N ATOM 697 CA LYS A 45 20.081 7.261 6.599 1.00 0.00 C ATOM 698 C LYS A 45 20.778 8.491 7.148 1.00 0.00 C ATOM 699 O LYS A 45 20.260 9.168 8.024 1.00 0.00 O ATOM 700 CB LYS A 45 20.398 6.047 7.476 1.00 0.00 C ATOM 701 CG LYS A 45 20.147 6.377 8.974 1.00 0.00 C ATOM 702 CD LYS A 45 21.474 6.666 9.692 1.00 0.00 C ATOM 703 CE LYS A 45 22.150 5.354 10.098 1.00 0.00 C ATOM 704 NZ LYS A 45 23.417 5.657 10.821 1.00 0.00 N ATOM 0 H LYS A 45 20.871 6.073 5.061 1.00 0.00 H new ATOM 0 HA LYS A 45 19.004 7.431 6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.779 5.202 7.175 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.436 5.748 7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.487 7.240 9.056 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.640 5.541 9.456 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.133 7.236 9.038 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.293 7.279 10.575 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.485 4.771 10.735 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.357 4.750 9.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.879 4.768 11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.051 6.197 10.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.206 6.218 11.671 1.00 0.00 H new ATOM 718 N SER A 46 21.961 8.772 6.635 1.00 0.00 N ATOM 719 CA SER A 46 22.711 9.929 7.092 1.00 0.00 C ATOM 720 C SER A 46 22.148 11.221 6.485 1.00 0.00 C ATOM 721 O SER A 46 22.219 12.286 7.099 1.00 0.00 O ATOM 722 CB SER A 46 24.180 9.762 6.724 1.00 0.00 C ATOM 723 OG SER A 46 24.820 8.955 7.703 1.00 0.00 O ATOM 0 H SER A 46 22.421 8.222 5.909 1.00 0.00 H new ATOM 0 HA SER A 46 22.619 10.002 8.176 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.270 9.301 5.740 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.665 10.736 6.665 1.00 0.00 H new ATOM 0 HG SER A 46 25.765 8.844 7.469 1.00 0.00 H new