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+ 180:sc= -0.56 (180deg=-0.56) USER MOD Single : A 42 SER OG : rot 93:sc= 0.0154 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.00504) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.436 -17.630 -10.976 1.00 0.00 N ATOM 125 CA GLY A 9 0.047 -17.461 -12.339 1.00 0.00 C ATOM 126 C GLY A 9 1.467 -16.900 -12.335 1.00 0.00 C ATOM 127 O GLY A 9 2.228 -17.113 -13.279 1.00 0.00 O ATOM 0 HA2 GLY A 9 0.029 -18.419 -12.859 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.615 -16.789 -12.885 1.00 0.00 H new ATOM 131 N LEU A 10 1.820 -16.180 -11.264 1.00 0.00 N ATOM 132 CA LEU A 10 3.150 -15.600 -11.164 1.00 0.00 C ATOM 133 C LEU A 10 4.217 -16.689 -11.142 1.00 0.00 C ATOM 134 O LEU A 10 5.266 -16.550 -11.765 1.00 0.00 O ATOM 135 CB LEU A 10 3.257 -14.741 -9.905 1.00 0.00 C ATOM 136 CG LEU A 10 4.646 -14.039 -9.842 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.494 -12.632 -9.251 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.617 -14.842 -8.959 1.00 0.00 C ATOM 0 H LEU A 10 1.209 -15.991 -10.469 1.00 0.00 H new ATOM 0 HA LEU A 10 3.315 -14.973 -12.040 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.464 -13.993 -9.899 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.116 -15.362 -9.020 1.00 0.00 H new ATOM 0 HG LEU A 10 5.043 -13.978 -10.855 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.469 -12.147 -9.210 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.823 -12.045 -9.878 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.081 -12.703 -8.245 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.582 -14.337 -8.927 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.213 -14.918 -7.949 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.745 -15.842 -9.374 1.00 0.00 H new ATOM 150 N ILE A 11 3.947 -17.765 -10.413 1.00 0.00 N ATOM 151 CA ILE A 11 4.900 -18.864 -10.299 1.00 0.00 C ATOM 152 C ILE A 11 5.183 -19.466 -11.667 1.00 0.00 C ATOM 153 O ILE A 11 6.332 -19.705 -12.001 1.00 0.00 O ATOM 154 CB ILE A 11 4.334 -19.936 -9.342 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.556 -19.501 -7.885 1.00 0.00 C ATOM 156 CG2 ILE A 11 5.032 -21.286 -9.573 1.00 0.00 C ATOM 157 CD1 ILE A 11 4.038 -18.075 -7.689 1.00 0.00 C ATOM 0 H ILE A 11 3.080 -17.901 -9.893 1.00 0.00 H new ATOM 0 HA ILE A 11 5.839 -18.485 -9.896 1.00 0.00 H new ATOM 0 HB ILE A 11 3.268 -20.045 -9.539 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.039 -20.182 -7.209 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.616 -19.550 -7.638 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.621 -22.030 -8.890 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.869 -21.608 -10.601 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.101 -21.179 -9.391 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.197 -17.769 -6.655 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.575 -17.398 -8.354 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.973 -18.040 -7.918 1.00 0.00 H new ATOM 169 N LEU A 12 4.144 -19.697 -12.450 1.00 0.00 N ATOM 170 CA LEU A 12 4.323 -20.276 -13.766 1.00 0.00 C ATOM 171 C LEU A 12 5.218 -19.379 -14.601 1.00 0.00 C ATOM 172 O LEU A 12 6.139 -19.854 -15.254 1.00 0.00 O ATOM 173 CB LEU A 12 2.963 -20.411 -14.445 1.00 0.00 C ATOM 174 CG LEU A 12 3.086 -21.266 -15.725 1.00 0.00 C ATOM 175 CD1 LEU A 12 2.928 -22.753 -15.376 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.988 -20.867 -16.720 1.00 0.00 C ATOM 0 H LEU A 12 3.176 -19.494 -12.199 1.00 0.00 H new ATOM 0 HA LEU A 12 4.786 -21.258 -13.671 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.251 -20.870 -13.760 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.574 -19.424 -14.695 1.00 0.00 H new ATOM 0 HG LEU A 12 4.066 -21.097 -16.170 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.016 -23.351 -16.283 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.706 -23.046 -14.671 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.950 -22.919 -14.925 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.077 -21.472 -17.622 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.010 -21.032 -16.268 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.096 -19.813 -16.978 1.00 0.00 H new ATOM 188 N ILE A 13 4.962 -18.079 -14.540 1.00 0.00 N ATOM 189 CA ILE A 13 5.768 -17.108 -15.271 1.00 0.00 C ATOM 190 C ILE A 13 7.181 -17.073 -14.718 1.00 0.00 C ATOM 191 O ILE A 13 8.151 -16.965 -15.468 1.00 0.00 O ATOM 192 CB ILE A 13 5.130 -15.708 -15.167 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.968 -15.602 -16.163 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.177 -14.622 -15.473 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.149 -14.343 -15.872 1.00 0.00 C ATOM 0 H ILE A 13 4.204 -17.672 -13.993 1.00 0.00 H new ATOM 0 HA ILE A 13 5.808 -17.406 -16.319 1.00 0.00 H new ATOM 0 HB ILE A 13 4.757 -15.560 -14.153 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.353 -15.569 -17.182 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.333 -16.485 -16.090 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.714 -13.638 -15.396 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.996 -14.694 -14.757 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.563 -14.763 -16.482 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.325 -14.273 -16.582 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.751 -14.394 -14.859 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.787 -13.464 -15.968 1.00 0.00 H new ATOM 207 N PHE A 14 7.286 -17.117 -13.404 1.00 0.00 N ATOM 208 CA PHE A 14 8.573 -17.033 -12.773 1.00 0.00 C ATOM 209 C PHE A 14 9.473 -18.150 -13.288 1.00 0.00 C ATOM 210 O PHE A 14 10.651 -17.932 -13.569 1.00 0.00 O ATOM 211 CB PHE A 14 8.399 -17.129 -11.255 1.00 0.00 C ATOM 212 CG PHE A 14 9.505 -16.377 -10.553 1.00 0.00 C ATOM 213 CD1 PHE A 14 10.702 -17.018 -10.225 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.323 -15.026 -10.241 1.00 0.00 C ATOM 215 CE1 PHE A 14 11.723 -16.301 -9.586 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.341 -14.310 -9.601 1.00 0.00 C ATOM 217 CZ PHE A 14 11.542 -14.948 -9.273 1.00 0.00 C ATOM 0 H PHE A 14 6.498 -17.210 -12.763 1.00 0.00 H new ATOM 0 HA PHE A 14 9.042 -16.079 -13.012 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.431 -16.719 -10.966 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.408 -18.174 -10.946 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.840 -18.062 -10.463 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.395 -14.534 -10.494 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.651 -16.793 -9.335 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.200 -13.267 -9.361 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.329 -14.398 -8.779 1.00 0.00 H new ATOM 227 N VAL A 15 8.895 -19.334 -13.426 1.00 0.00 N ATOM 228 CA VAL A 15 9.626 -20.499 -13.914 1.00 0.00 C ATOM 229 C VAL A 15 10.220 -20.208 -15.281 1.00 0.00 C ATOM 230 O VAL A 15 11.360 -20.565 -15.564 1.00 0.00 O ATOM 231 CB VAL A 15 8.681 -21.698 -14.001 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.504 -22.970 -14.256 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.879 -21.832 -12.675 1.00 0.00 C ATOM 0 H VAL A 15 7.916 -19.516 -13.206 1.00 0.00 H new ATOM 0 HA VAL A 15 10.436 -20.728 -13.221 1.00 0.00 H new ATOM 0 HB VAL A 15 7.977 -21.555 -14.821 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.836 -23.829 -14.319 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.052 -22.867 -15.192 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.209 -23.118 -13.438 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.207 -22.688 -12.741 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.570 -21.977 -11.845 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.297 -20.925 -12.509 1.00 0.00 H new ATOM 243 N ILE A 16 9.446 -19.553 -16.120 1.00 0.00 N ATOM 244 CA ILE A 16 9.919 -19.213 -17.463 1.00 0.00 C ATOM 245 C ILE A 16 11.252 -18.480 -17.391 1.00 0.00 C ATOM 246 O ILE A 16 12.102 -18.636 -18.254 1.00 0.00 O ATOM 247 CB ILE A 16 8.902 -18.335 -18.176 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.524 -19.001 -18.124 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.323 -18.121 -19.631 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.578 -20.422 -18.704 1.00 0.00 C ATOM 0 H ILE A 16 8.497 -19.245 -15.909 1.00 0.00 H new ATOM 0 HA ILE A 16 10.050 -20.141 -18.020 1.00 0.00 H new ATOM 0 HB ILE A 16 8.853 -17.367 -17.678 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.173 -19.038 -17.093 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.805 -18.403 -18.684 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.589 -17.491 -20.133 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.298 -17.635 -19.660 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.382 -19.084 -20.138 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.587 -20.873 -18.655 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.906 -20.379 -19.742 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.279 -21.024 -18.126 1.00 0.00 H new ATOM 262 N ALA A 17 11.423 -17.680 -16.356 1.00 0.00 N ATOM 263 CA ALA A 17 12.668 -16.930 -16.165 1.00 0.00 C ATOM 264 C ALA A 17 13.774 -17.863 -15.678 1.00 0.00 C ATOM 265 O ALA A 17 14.943 -17.669 -15.963 1.00 0.00 O ATOM 266 CB ALA A 17 12.428 -15.791 -15.157 1.00 0.00 C ATOM 0 H ALA A 17 10.722 -17.527 -15.631 1.00 0.00 H new ATOM 0 HA ALA A 17 12.984 -16.499 -17.115 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.352 -15.232 -15.013 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.656 -15.124 -15.539 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.106 -16.210 -14.204 1.00 0.00 H new ATOM 272 N LEU A 18 13.390 -18.868 -14.932 1.00 0.00 N ATOM 273 CA LEU A 18 14.349 -19.808 -14.391 1.00 0.00 C ATOM 274 C LEU A 18 15.040 -20.588 -15.491 1.00 0.00 C ATOM 275 O LEU A 18 16.236 -20.866 -15.406 1.00 0.00 O ATOM 276 CB LEU A 18 13.628 -20.747 -13.432 1.00 0.00 C ATOM 277 CG LEU A 18 12.985 -19.958 -12.277 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.534 -20.926 -11.196 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.969 -18.962 -11.678 1.00 0.00 C ATOM 0 H LEU A 18 12.420 -19.060 -14.683 1.00 0.00 H new ATOM 0 HA LEU A 18 15.123 -19.259 -13.855 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.861 -21.305 -13.969 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.332 -21.477 -13.033 1.00 0.00 H new ATOM 0 HG LEU A 18 12.131 -19.407 -12.671 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.078 -20.370 -10.377 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.805 -21.622 -11.612 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.394 -21.481 -10.823 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.487 -18.419 -10.865 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.838 -19.496 -11.294 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.287 -18.257 -12.447 1.00 0.00 H new ATOM 291 N ILE A 19 14.293 -20.941 -16.514 1.00 0.00 N ATOM 292 CA ILE A 19 14.866 -21.698 -17.617 1.00 0.00 C ATOM 293 C ILE A 19 16.035 -20.925 -18.233 1.00 0.00 C ATOM 294 O ILE A 19 17.081 -21.496 -18.547 1.00 0.00 O ATOM 295 CB ILE A 19 13.784 -22.003 -18.678 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.664 -20.840 -19.691 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.444 -22.212 -17.968 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.357 -20.939 -20.479 1.00 0.00 C ATOM 0 H ILE A 19 13.301 -20.722 -16.610 1.00 0.00 H new ATOM 0 HA ILE A 19 15.244 -22.647 -17.238 1.00 0.00 H new ATOM 0 HB ILE A 19 14.064 -22.902 -19.226 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.705 -19.887 -19.164 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.510 -20.861 -20.378 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.671 -22.428 -18.706 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.527 -23.048 -17.274 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.179 -21.309 -17.419 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.294 -20.111 -21.185 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.331 -21.883 -21.023 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.513 -20.894 -19.791 1.00 0.00 H new ATOM 310 N ILE A 20 15.841 -19.620 -18.395 1.00 0.00 N ATOM 311 CA ILE A 20 16.859 -18.755 -18.967 1.00 0.00 C ATOM 312 C ILE A 20 17.842 -18.285 -17.893 1.00 0.00 C ATOM 313 O ILE A 20 19.035 -18.150 -18.166 1.00 0.00 O ATOM 314 CB ILE A 20 16.198 -17.550 -19.659 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.282 -16.540 -20.130 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.196 -16.894 -18.715 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.404 -15.357 -19.159 1.00 0.00 C ATOM 0 H ILE A 20 14.980 -19.138 -18.135 1.00 0.00 H new ATOM 0 HA ILE A 20 17.419 -19.324 -19.709 1.00 0.00 H new ATOM 0 HB ILE A 20 15.657 -17.892 -20.541 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.243 -17.047 -20.211 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.031 -16.172 -21.125 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.732 -16.042 -19.212 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.427 -17.617 -18.441 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.711 -16.554 -17.817 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.170 -14.670 -19.517 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.449 -14.836 -19.099 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.680 -15.725 -18.171 1.00 0.00 H new ATOM 329 N PHE A 21 17.341 -18.037 -16.670 1.00 0.00 N ATOM 330 CA PHE A 21 18.198 -17.581 -15.582 1.00 0.00 C ATOM 331 C PHE A 21 18.662 -18.752 -14.730 1.00 0.00 C ATOM 332 O PHE A 21 19.782 -19.231 -14.904 1.00 0.00 O ATOM 333 CB PHE A 21 17.467 -16.562 -14.716 1.00 0.00 C ATOM 334 CG PHE A 21 17.235 -15.305 -15.523 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.329 -14.566 -15.998 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.931 -14.885 -15.815 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.116 -13.417 -16.761 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.721 -13.732 -16.574 1.00 0.00 C ATOM 339 CZ PHE A 21 16.813 -13.000 -17.051 1.00 0.00 C ATOM 0 H PHE A 21 16.358 -18.145 -16.420 1.00 0.00 H new ATOM 0 HA PHE A 21 19.074 -17.105 -16.022 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.516 -16.971 -14.375 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.054 -16.335 -13.826 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.336 -14.886 -15.773 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.087 -15.454 -15.453 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.958 -12.849 -17.128 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.715 -13.405 -16.793 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.650 -12.112 -17.644 1.00 0.00 H new ATOM 349 N GLY A 22 17.805 -19.231 -13.823 1.00 0.00 N ATOM 350 CA GLY A 22 18.162 -20.357 -12.989 1.00 0.00 C ATOM 351 C GLY A 22 17.791 -20.081 -11.520 1.00 0.00 C ATOM 352 O GLY A 22 17.923 -18.951 -11.043 1.00 0.00 O ATOM 0 H GLY A 22 16.872 -18.854 -13.657 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.648 -21.253 -13.338 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.231 -20.552 -13.069 1.00 0.00 H new ATOM 356 N PRO A 23 17.325 -21.065 -10.783 1.00 0.00 N ATOM 357 CA PRO A 23 16.913 -20.893 -9.348 1.00 0.00 C ATOM 358 C PRO A 23 18.094 -20.770 -8.420 1.00 0.00 C ATOM 359 O PRO A 23 17.969 -20.337 -7.281 1.00 0.00 O ATOM 360 CB PRO A 23 16.151 -22.197 -9.043 1.00 0.00 C ATOM 361 CG PRO A 23 15.914 -22.803 -10.359 1.00 0.00 C ATOM 362 CD PRO A 23 17.134 -22.460 -11.170 1.00 0.00 C ATOM 0 HA PRO A 23 16.330 -19.983 -9.202 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.735 -22.857 -8.402 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.214 -21.996 -8.524 1.00 0.00 H new ATOM 0 HG2 PRO A 23 15.784 -23.882 -10.279 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.009 -22.406 -10.819 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.991 -23.083 -10.914 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.966 -22.574 -12.241 1.00 0.00 H new ATOM 422 N PRO A 27 19.388 -16.589 -6.311 1.00 0.00 N ATOM 423 CA PRO A 27 19.779 -16.457 -4.876 1.00 0.00 C ATOM 424 C PRO A 27 21.178 -15.863 -4.724 1.00 0.00 C ATOM 425 O PRO A 27 21.431 -15.047 -3.842 1.00 0.00 O ATOM 426 CB PRO A 27 19.723 -17.896 -4.342 1.00 0.00 C ATOM 427 CG PRO A 27 18.836 -18.634 -5.287 1.00 0.00 C ATOM 428 CD PRO A 27 19.033 -17.975 -6.650 1.00 0.00 C ATOM 0 HA PRO A 27 19.122 -15.780 -4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.717 -18.341 -4.307 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.326 -17.924 -3.327 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.098 -19.691 -5.323 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.794 -18.575 -4.972 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.822 -18.463 -7.222 1.00 0.00 H new ATOM 0 HD3 PRO A 27 18.126 -18.021 -7.253 1.00 0.00 H new ATOM 436 N GLU A 28 22.078 -16.283 -5.602 1.00 0.00 N ATOM 437 CA GLU A 28 23.450 -15.798 -5.571 1.00 0.00 C ATOM 438 C GLU A 28 23.490 -14.303 -5.835 1.00 0.00 C ATOM 439 O GLU A 28 24.180 -13.554 -5.144 1.00 0.00 O ATOM 440 CB GLU A 28 24.278 -16.553 -6.616 1.00 0.00 C ATOM 441 CG GLU A 28 25.701 -16.011 -6.625 1.00 0.00 C ATOM 442 CD GLU A 28 26.582 -16.844 -7.549 1.00 0.00 C ATOM 443 OE1 GLU A 28 26.038 -17.630 -8.308 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.790 -16.681 -7.488 1.00 0.00 O ATOM 0 H GLU A 28 21.883 -16.957 -6.343 1.00 0.00 H new ATOM 0 HA GLU A 28 23.874 -15.977 -4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.285 -17.619 -6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.828 -16.440 -7.602 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.699 -14.972 -6.954 1.00 0.00 H new ATOM 0 HG3 GLU A 28 26.108 -16.025 -5.614 1.00 0.00 H new ATOM 451 N ILE A 29 22.740 -13.879 -6.833 1.00 0.00 N ATOM 452 CA ILE A 29 22.681 -12.472 -7.188 1.00 0.00 C ATOM 453 C ILE A 29 21.992 -11.683 -6.081 1.00 0.00 C ATOM 454 O ILE A 29 22.423 -10.585 -5.721 1.00 0.00 O ATOM 455 CB ILE A 29 21.924 -12.302 -8.501 1.00 0.00 C ATOM 456 CG1 ILE A 29 22.708 -12.990 -9.613 1.00 0.00 C ATOM 457 CG2 ILE A 29 21.801 -10.809 -8.824 1.00 0.00 C ATOM 458 CD1 ILE A 29 21.833 -13.107 -10.861 1.00 0.00 C ATOM 0 H ILE A 29 22.162 -14.487 -7.413 1.00 0.00 H new ATOM 0 HA ILE A 29 23.695 -12.092 -7.311 1.00 0.00 H new ATOM 0 HB ILE A 29 20.930 -12.742 -8.416 1.00 0.00 H new ATOM 0 HG12 ILE A 29 23.610 -12.422 -9.841 1.00 0.00 H new ATOM 0 HG13 ILE A 29 23.028 -13.980 -9.287 1.00 0.00 H new ATOM 0 HG21 ILE A 29 21.260 -10.683 -9.762 1.00 0.00 H new ATOM 0 HG22 ILE A 29 21.259 -10.307 -8.023 1.00 0.00 H new ATOM 0 HG23 ILE A 29 22.796 -10.374 -8.917 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.395 -13.599 -11.655 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.944 -13.694 -10.629 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.535 -12.112 -11.191 1.00 0.00 H new ATOM 470 N GLY A 30 20.914 -12.251 -5.549 1.00 0.00 N ATOM 471 CA GLY A 30 20.157 -11.597 -4.489 1.00 0.00 C ATOM 472 C GLY A 30 21.039 -11.346 -3.273 1.00 0.00 C ATOM 473 O GLY A 30 20.996 -10.271 -2.675 1.00 0.00 O ATOM 0 H GLY A 30 20.547 -13.159 -5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.754 -10.652 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.307 -12.218 -4.206 1.00 0.00 H new ATOM 477 N ARG A 31 21.843 -12.340 -2.911 1.00 0.00 N ATOM 478 CA ARG A 31 22.731 -12.206 -1.768 1.00 0.00 C ATOM 479 C ARG A 31 23.752 -11.114 -2.007 1.00 0.00 C ATOM 480 O ARG A 31 23.981 -10.265 -1.148 1.00 0.00 O ATOM 481 CB ARG A 31 23.478 -13.512 -1.578 1.00 0.00 C ATOM 482 CG ARG A 31 22.527 -14.584 -1.057 1.00 0.00 C ATOM 483 CD ARG A 31 23.150 -15.945 -1.279 1.00 0.00 C ATOM 484 NE ARG A 31 22.540 -16.936 -0.398 1.00 0.00 N ATOM 485 CZ ARG A 31 22.799 -16.942 0.906 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.617 -16.060 1.413 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.236 -17.829 1.681 1.00 0.00 N ATOM 0 H ARG A 31 21.896 -13.239 -3.390 1.00 0.00 H new ATOM 0 HA ARG A 31 22.135 -11.957 -0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.916 -13.831 -2.524 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.301 -13.372 -0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.329 -14.429 0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.569 -14.520 -1.572 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.021 -16.245 -2.319 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.223 -15.895 -1.093 1.00 0.00 H new ATOM 0 HE ARG A 31 21.906 -17.634 -0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.057 -15.366 0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 31 23.816 -16.065 2.413 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.596 -18.519 1.286 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.436 -17.832 2.681 1.00 0.00 H new ATOM 501 N ALA A 32 24.374 -11.159 -3.173 1.00 0.00 N ATOM 502 CA ALA A 32 25.390 -10.173 -3.502 1.00 0.00 C ATOM 503 C ALA A 32 24.772 -8.782 -3.517 1.00 0.00 C ATOM 504 O ALA A 32 25.286 -7.852 -2.894 1.00 0.00 O ATOM 505 CB ALA A 32 26.004 -10.478 -4.867 1.00 0.00 C ATOM 0 H ALA A 32 24.198 -11.855 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 32 26.175 -10.213 -2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.763 -9.731 -5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 32 26.462 -11.467 -4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 32 25.226 -10.454 -5.630 1.00 0.00 H new ATOM 511 N ALA A 33 23.644 -8.657 -4.204 1.00 0.00 N ATOM 512 CA ALA A 33 22.934 -7.386 -4.263 1.00 0.00 C ATOM 513 C ALA A 33 22.434 -7.038 -2.876 1.00 0.00 C ATOM 514 O ALA A 33 22.260 -5.871 -2.534 1.00 0.00 O ATOM 515 CB ALA A 33 21.739 -7.488 -5.214 1.00 0.00 C ATOM 0 H ALA A 33 23.203 -9.415 -4.725 1.00 0.00 H new ATOM 0 HA ALA A 33 23.612 -6.614 -4.627 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.218 -6.531 -5.248 1.00 0.00 H new ATOM 0 HB2 ALA A 33 22.090 -7.746 -6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 33 21.056 -8.260 -4.859 1.00 0.00 H new ATOM 521 N GLY A 34 22.172 -8.076 -2.093 1.00 0.00 N ATOM 522 CA GLY A 34 21.655 -7.884 -0.758 1.00 0.00 C ATOM 523 C GLY A 34 22.566 -6.969 0.056 1.00 0.00 C ATOM 524 O GLY A 34 22.099 -6.051 0.733 1.00 0.00 O ATOM 0 H GLY A 34 22.310 -9.050 -2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.655 -7.454 -0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.562 -8.848 -0.258 1.00 0.00 H new ATOM 528 N ARG A 35 23.867 -7.227 -0.013 1.00 0.00 N ATOM 529 CA ARG A 35 24.837 -6.420 0.722 1.00 0.00 C ATOM 530 C ARG A 35 24.878 -5.001 0.177 1.00 0.00 C ATOM 531 O ARG A 35 24.889 -4.030 0.934 1.00 0.00 O ATOM 532 CB ARG A 35 26.230 -7.051 0.620 1.00 0.00 C ATOM 533 CG ARG A 35 26.116 -8.578 0.699 1.00 0.00 C ATOM 534 CD ARG A 35 25.260 -8.981 1.906 1.00 0.00 C ATOM 535 NE ARG A 35 25.577 -10.343 2.322 1.00 0.00 N ATOM 536 CZ ARG A 35 26.569 -10.593 3.172 1.00 0.00 C ATOM 537 NH1 ARG A 35 27.290 -9.610 3.639 1.00 0.00 N ATOM 538 NH2 ARG A 35 26.822 -11.819 3.536 1.00 0.00 N ATOM 0 H ARG A 35 24.273 -7.982 -0.565 1.00 0.00 H new ATOM 0 HA ARG A 35 24.531 -6.385 1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.703 -6.761 -0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.866 -6.683 1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.671 -8.965 -0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.109 -9.021 0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.436 -8.291 2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.203 -8.909 1.651 1.00 0.00 H new ATOM 0 HE ARG A 35 25.027 -11.119 1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 35 27.092 -8.651 3.352 1.00 0.00 H new ATOM 0 HH12 ARG A 35 28.051 -9.801 4.291 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.259 -12.586 3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.583 -12.011 4.188 1.00 0.00 H new ATOM 552 N THR A 36 24.895 -4.898 -1.141 1.00 0.00 N ATOM 553 CA THR A 36 24.929 -3.606 -1.809 1.00 0.00 C ATOM 554 C THR A 36 23.655 -2.826 -1.509 1.00 0.00 C ATOM 555 O THR A 36 23.692 -1.630 -1.245 1.00 0.00 O ATOM 556 CB THR A 36 25.086 -3.833 -3.321 1.00 0.00 C ATOM 557 OG1 THR A 36 26.443 -4.136 -3.612 1.00 0.00 O ATOM 558 CG2 THR A 36 24.654 -2.595 -4.108 1.00 0.00 C ATOM 0 H THR A 36 24.886 -5.698 -1.774 1.00 0.00 H new ATOM 0 HA THR A 36 25.774 -3.022 -1.444 1.00 0.00 H new ATOM 0 HB THR A 36 24.447 -4.665 -3.617 1.00 0.00 H new ATOM 0 HG1 THR A 36 26.546 -4.283 -4.575 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.775 -2.782 -5.175 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.608 -2.375 -3.894 1.00 0.00 H new ATOM 0 HG23 THR A 36 25.271 -1.745 -3.816 1.00 0.00 H new ATOM 566 N LEU A 37 22.531 -3.509 -1.570 1.00 0.00 N ATOM 567 CA LEU A 37 21.254 -2.875 -1.313 1.00 0.00 C ATOM 568 C LEU A 37 21.114 -2.476 0.145 1.00 0.00 C ATOM 569 O LEU A 37 20.508 -1.457 0.474 1.00 0.00 O ATOM 570 CB LEU A 37 20.143 -3.816 -1.697 1.00 0.00 C ATOM 571 CG LEU A 37 20.133 -3.984 -3.226 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.343 -5.236 -3.598 1.00 0.00 C ATOM 573 CD2 LEU A 37 19.481 -2.765 -3.910 1.00 0.00 C ATOM 0 H LEU A 37 22.475 -4.502 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 37 21.196 -1.967 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.285 -4.782 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.184 -3.426 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 37 21.165 -4.072 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 37 19.337 -5.354 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.808 -6.109 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.319 -5.140 -3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 37 19.486 -2.908 -4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 37 18.453 -2.660 -3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 37 20.042 -1.865 -3.661 1.00 0.00 H new ATOM 585 N LEU A 38 21.660 -3.306 1.004 1.00 0.00 N ATOM 586 CA LEU A 38 21.597 -3.078 2.433 1.00 0.00 C ATOM 587 C LEU A 38 22.213 -1.738 2.792 1.00 0.00 C ATOM 588 O LEU A 38 21.724 -1.036 3.668 1.00 0.00 O ATOM 589 CB LEU A 38 22.364 -4.197 3.149 1.00 0.00 C ATOM 590 CG LEU A 38 22.412 -3.948 4.661 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.023 -4.139 5.266 1.00 0.00 C ATOM 592 CD2 LEU A 38 23.394 -4.926 5.290 1.00 0.00 C ATOM 0 H LEU A 38 22.158 -4.155 0.736 1.00 0.00 H new ATOM 0 HA LEU A 38 20.553 -3.074 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 38 21.886 -5.156 2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.378 -4.258 2.754 1.00 0.00 H new ATOM 0 HG LEU A 38 22.737 -2.926 4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 38 21.066 -3.960 6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 38 20.327 -3.436 4.809 1.00 0.00 H new ATOM 0 HD13 LEU A 38 20.683 -5.158 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 38 23.436 -4.758 6.366 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.066 -5.947 5.095 1.00 0.00 H new ATOM 0 HD23 LEU A 38 24.384 -4.775 4.860 1.00 0.00 H new ATOM 604 N GLU A 39 23.299 -1.399 2.133 1.00 0.00 N ATOM 605 CA GLU A 39 23.976 -0.143 2.409 1.00 0.00 C ATOM 606 C GLU A 39 23.281 1.004 1.686 1.00 0.00 C ATOM 607 O GLU A 39 23.427 2.162 2.073 1.00 0.00 O ATOM 608 CB GLU A 39 25.444 -0.225 1.990 1.00 0.00 C ATOM 609 CG GLU A 39 25.522 -0.713 0.562 1.00 0.00 C ATOM 610 CD GLU A 39 26.946 -0.576 0.028 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.869 -0.845 0.778 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.089 -0.204 -1.125 1.00 0.00 O ATOM 0 H GLU A 39 23.733 -1.968 1.406 1.00 0.00 H new ATOM 0 HA GLU A 39 23.932 0.046 3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.916 0.753 2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 39 25.986 -0.903 2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.206 -1.755 0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.836 -0.140 -0.062 1.00 0.00 H new ATOM 619 N PHE A 40 22.532 0.687 0.626 1.00 0.00 N ATOM 620 CA PHE A 40 21.844 1.718 -0.126 1.00 0.00 C ATOM 621 C PHE A 40 20.715 2.339 0.683 1.00 0.00 C ATOM 622 O PHE A 40 20.565 3.560 0.718 1.00 0.00 O ATOM 623 CB PHE A 40 21.290 1.097 -1.415 1.00 0.00 C ATOM 624 CG PHE A 40 22.170 1.431 -2.602 1.00 0.00 C ATOM 625 CD1 PHE A 40 22.378 2.766 -2.951 1.00 0.00 C ATOM 626 CD2 PHE A 40 22.772 0.409 -3.345 1.00 0.00 C ATOM 627 CE1 PHE A 40 23.189 3.089 -4.045 1.00 0.00 C ATOM 628 CE2 PHE A 40 23.586 0.728 -4.440 1.00 0.00 C ATOM 629 CZ PHE A 40 23.794 2.069 -4.790 1.00 0.00 C ATOM 0 H PHE A 40 22.393 -0.262 0.280 1.00 0.00 H new ATOM 0 HA PHE A 40 22.551 2.514 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.222 0.015 -1.301 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.279 1.463 -1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.912 3.552 -2.375 1.00 0.00 H new ATOM 0 HD2 PHE A 40 22.609 -0.624 -3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 40 23.348 4.123 -4.314 1.00 0.00 H new ATOM 0 HE2 PHE A 40 24.053 -0.059 -5.014 1.00 0.00 H new ATOM 0 HZ PHE A 40 24.421 2.316 -5.634 1.00 0.00 H new ATOM 639 N LYS A 41 19.918 1.496 1.317 1.00 0.00 N ATOM 640 CA LYS A 41 18.801 1.982 2.098 1.00 0.00 C ATOM 641 C LYS A 41 19.292 2.813 3.276 1.00 0.00 C ATOM 642 O LYS A 41 18.649 3.781 3.682 1.00 0.00 O ATOM 643 CB LYS A 41 17.970 0.812 2.588 1.00 0.00 C ATOM 644 CG LYS A 41 18.820 -0.100 3.499 1.00 0.00 C ATOM 645 CD LYS A 41 18.337 0.019 4.956 1.00 0.00 C ATOM 646 CE LYS A 41 19.176 -0.884 5.864 1.00 0.00 C ATOM 647 NZ LYS A 41 18.515 -2.215 5.974 1.00 0.00 N ATOM 0 H LYS A 41 20.024 0.482 1.305 1.00 0.00 H new ATOM 0 HA LYS A 41 18.182 2.619 1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.101 1.177 3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.595 0.242 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 41 18.744 -1.135 3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 41 19.871 0.181 3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 41 18.413 1.054 5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.286 -0.261 5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 41 20.181 -0.996 5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 41 19.279 -0.433 6.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.080 -2.834 6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.564 -2.098 6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.438 -2.644 5.030 1.00 0.00 H new ATOM 661 N SER A 42 20.436 2.426 3.812 1.00 0.00 N ATOM 662 CA SER A 42 21.025 3.130 4.940 1.00 0.00 C ATOM 663 C SER A 42 21.436 4.533 4.514 1.00 0.00 C ATOM 664 O SER A 42 21.363 5.478 5.300 1.00 0.00 O ATOM 665 CB SER A 42 22.243 2.369 5.442 1.00 0.00 C ATOM 666 OG SER A 42 21.821 1.188 6.109 1.00 0.00 O ATOM 0 H SER A 42 20.978 1.626 3.484 1.00 0.00 H new ATOM 0 HA SER A 42 20.290 3.200 5.742 1.00 0.00 H new ATOM 0 HB2 SER A 42 22.896 2.114 4.607 1.00 0.00 H new ATOM 0 HB3 SER A 42 22.822 2.995 6.120 1.00 0.00 H new ATOM 0 HG SER A 42 21.803 0.442 5.474 1.00 0.00 H new ATOM 672 N ALA A 43 21.851 4.665 3.256 1.00 0.00 N ATOM 673 CA ALA A 43 22.251 5.958 2.722 1.00 0.00 C ATOM 674 C ALA A 43 21.026 6.715 2.258 1.00 0.00 C ATOM 675 O ALA A 43 20.882 7.896 2.544 1.00 0.00 O ATOM 676 CB ALA A 43 23.224 5.771 1.554 1.00 0.00 C ATOM 0 H ALA A 43 21.918 3.893 2.592 1.00 0.00 H new ATOM 0 HA ALA A 43 22.752 6.527 3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.515 6.746 1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.110 5.239 1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.740 5.195 0.766 1.00 0.00 H new ATOM 682 N THR A 44 20.129 6.021 1.567 1.00 0.00 N ATOM 683 CA THR A 44 18.915 6.645 1.094 1.00 0.00 C ATOM 684 C THR A 44 18.086 7.133 2.268 1.00 0.00 C ATOM 685 O THR A 44 17.602 8.255 2.248 1.00 0.00 O ATOM 686 CB THR A 44 18.119 5.634 0.264 1.00 0.00 C ATOM 687 OG1 THR A 44 18.660 5.558 -1.047 1.00 0.00 O ATOM 688 CG2 THR A 44 16.646 6.029 0.204 1.00 0.00 C ATOM 0 H THR A 44 20.225 5.034 1.327 1.00 0.00 H new ATOM 0 HA THR A 44 19.166 7.504 0.471 1.00 0.00 H new ATOM 0 HB THR A 44 18.192 4.656 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.149 4.909 -1.575 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.097 5.298 -0.390 1.00 0.00 H new ATOM 0 HG22 THR A 44 16.236 6.058 1.213 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.552 7.014 -0.254 1.00 0.00 H new ATOM 696 N LYS A 45 17.935 6.284 3.281 1.00 0.00 N ATOM 697 CA LYS A 45 17.150 6.633 4.461 1.00 0.00 C ATOM 698 C LYS A 45 17.733 7.850 5.161 1.00 0.00 C ATOM 699 O LYS A 45 17.007 8.756 5.562 1.00 0.00 O ATOM 700 CB LYS A 45 17.125 5.449 5.431 1.00 0.00 C ATOM 701 CG LYS A 45 16.459 5.864 6.775 1.00 0.00 C ATOM 702 CD LYS A 45 17.530 6.132 7.845 1.00 0.00 C ATOM 703 CE LYS A 45 17.976 4.812 8.486 1.00 0.00 C ATOM 704 NZ LYS A 45 16.987 4.406 9.525 1.00 0.00 N ATOM 0 H LYS A 45 18.345 5.351 3.308 1.00 0.00 H new ATOM 0 HA LYS A 45 16.136 6.871 4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 45 16.576 4.618 4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 45 18.141 5.099 5.614 1.00 0.00 H new ATOM 0 HG2 LYS A 45 15.853 6.758 6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 45 15.787 5.075 7.114 1.00 0.00 H new ATOM 0 HD2 LYS A 45 18.386 6.635 7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 45 17.133 6.800 8.609 1.00 0.00 H new ATOM 0 HE2 LYS A 45 18.060 4.036 7.725 1.00 0.00 H new ATOM 0 HE3 LYS A 45 18.963 4.928 8.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 17.013 3.373 9.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 17.224 4.865 10.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 16.033 4.696 9.229 1.00 0.00 H new ATOM 718 N SER A 46 19.045 7.856 5.316 1.00 0.00 N ATOM 719 CA SER A 46 19.720 8.962 5.978 1.00 0.00 C ATOM 720 C SER A 46 19.844 10.169 5.044 1.00 0.00 C ATOM 721 O SER A 46 19.888 11.315 5.496 1.00 0.00 O ATOM 722 CB SER A 46 21.096 8.499 6.439 1.00 0.00 C ATOM 723 OG SER A 46 20.970 7.850 7.699 1.00 0.00 O ATOM 0 H SER A 46 19.664 7.111 4.995 1.00 0.00 H new ATOM 0 HA SER A 46 19.131 9.274 6.841 1.00 0.00 H new ATOM 0 HB2 SER A 46 21.529 7.818 5.706 1.00 0.00 H new ATOM 0 HB3 SER A 46 21.772 9.350 6.520 1.00 0.00 H new ATOM 0 HG SER A 46 21.852 7.548 8.001 1.00 0.00 H new