USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 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+ -174:sc= -1.11 (180deg=-1.2) 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+ 151:sc= 0 (180deg=-0.0228) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.255 -19.954 -12.947 1.00 0.00 N ATOM 125 CA GLY A 9 -0.624 -19.626 -14.218 1.00 0.00 C ATOM 126 C GLY A 9 0.707 -18.914 -13.993 1.00 0.00 C ATOM 127 O GLY A 9 1.613 -18.994 -14.825 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.462 -20.537 -14.795 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.287 -18.991 -14.805 1.00 0.00 H new ATOM 131 N LEU A 10 0.820 -18.209 -12.869 1.00 0.00 N ATOM 132 CA LEU A 10 2.040 -17.484 -12.559 1.00 0.00 C ATOM 133 C LEU A 10 3.219 -18.441 -12.430 1.00 0.00 C ATOM 134 O LEU A 10 4.316 -18.144 -12.891 1.00 0.00 O ATOM 135 CB LEU A 10 1.865 -16.691 -11.261 1.00 0.00 C ATOM 136 CG LEU A 10 3.128 -15.832 -10.972 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.718 -14.497 -10.336 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.074 -16.566 -10.006 1.00 0.00 C ATOM 0 H LEU A 10 0.085 -18.127 -12.166 1.00 0.00 H new ATOM 0 HA LEU A 10 2.245 -16.792 -13.376 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.989 -16.046 -11.337 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.686 -17.375 -10.432 1.00 0.00 H new ATOM 0 HG LEU A 10 3.641 -15.656 -11.917 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.608 -13.901 -10.136 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.063 -13.955 -11.018 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.191 -14.686 -9.401 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.952 -15.948 -9.817 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.556 -16.759 -9.066 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.385 -17.512 -10.450 1.00 0.00 H new ATOM 150 N ILE A 11 2.991 -19.578 -11.783 1.00 0.00 N ATOM 151 CA ILE A 11 4.054 -20.555 -11.575 1.00 0.00 C ATOM 152 C ILE A 11 4.602 -21.055 -12.904 1.00 0.00 C ATOM 153 O ILE A 11 5.810 -21.120 -13.079 1.00 0.00 O ATOM 154 CB ILE A 11 3.508 -21.732 -10.735 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.476 -21.337 -9.252 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.396 -22.975 -10.905 1.00 0.00 C ATOM 157 CD1 ILE A 11 2.748 -20.001 -9.086 1.00 0.00 C ATOM 0 H ILE A 11 2.086 -19.845 -11.396 1.00 0.00 H new ATOM 0 HA ILE A 11 4.874 -20.078 -11.039 1.00 0.00 H new ATOM 0 HB ILE A 11 2.501 -21.965 -11.080 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.973 -22.110 -8.671 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.492 -21.258 -8.865 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.996 -23.793 -10.306 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.414 -23.269 -11.955 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.409 -22.746 -10.575 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.728 -19.726 -8.031 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.269 -19.230 -9.653 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.727 -20.095 -9.455 1.00 0.00 H new ATOM 169 N LEU A 12 3.726 -21.388 -13.834 1.00 0.00 N ATOM 170 CA LEU A 12 4.166 -21.878 -15.126 1.00 0.00 C ATOM 171 C LEU A 12 5.023 -20.825 -15.807 1.00 0.00 C ATOM 172 O LEU A 12 6.079 -21.139 -16.341 1.00 0.00 O ATOM 173 CB LEU A 12 2.943 -22.183 -15.985 1.00 0.00 C ATOM 174 CG LEU A 12 3.360 -22.813 -17.320 1.00 0.00 C ATOM 175 CD1 LEU A 12 4.022 -24.182 -17.081 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.111 -22.983 -18.194 1.00 0.00 C ATOM 0 H LEU A 12 2.714 -21.329 -13.720 1.00 0.00 H new ATOM 0 HA LEU A 12 4.756 -22.785 -14.994 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.277 -22.860 -15.450 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.384 -21.265 -16.169 1.00 0.00 H new ATOM 0 HG LEU A 12 4.080 -22.166 -17.820 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.313 -24.617 -18.037 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.906 -24.055 -16.456 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.316 -24.845 -16.580 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.392 -23.430 -19.147 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.397 -23.631 -17.686 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.655 -22.009 -18.371 1.00 0.00 H new ATOM 188 N ILE A 13 4.575 -19.577 -15.747 1.00 0.00 N ATOM 189 CA ILE A 13 5.319 -18.466 -16.336 1.00 0.00 C ATOM 190 C ILE A 13 6.639 -18.261 -15.613 1.00 0.00 C ATOM 191 O ILE A 13 7.668 -17.994 -16.236 1.00 0.00 O ATOM 192 CB ILE A 13 4.484 -17.174 -16.255 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.438 -17.171 -17.378 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.392 -15.937 -16.385 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.423 -16.053 -17.135 1.00 0.00 C ATOM 0 H ILE A 13 3.700 -19.307 -15.297 1.00 0.00 H new ATOM 0 HA ILE A 13 5.523 -18.705 -17.380 1.00 0.00 H new ATOM 0 HB ILE A 13 3.983 -17.137 -15.288 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.926 -17.029 -18.342 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.930 -18.134 -17.417 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.786 -15.033 -16.326 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.124 -15.937 -15.578 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.909 -15.965 -17.344 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.682 -16.054 -17.934 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.925 -16.215 -16.179 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.937 -15.092 -17.118 1.00 0.00 H new ATOM 207 N PHE A 14 6.592 -18.340 -14.300 1.00 0.00 N ATOM 208 CA PHE A 14 7.769 -18.109 -13.505 1.00 0.00 C ATOM 209 C PHE A 14 8.874 -19.070 -13.926 1.00 0.00 C ATOM 210 O PHE A 14 10.040 -18.692 -14.030 1.00 0.00 O ATOM 211 CB PHE A 14 7.417 -18.292 -12.029 1.00 0.00 C ATOM 212 CG PHE A 14 8.295 -17.416 -11.164 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.578 -17.837 -10.810 1.00 0.00 C ATOM 214 CD2 PHE A 14 7.816 -16.174 -10.728 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.386 -17.012 -10.018 1.00 0.00 C ATOM 216 CE2 PHE A 14 8.624 -15.351 -9.936 1.00 0.00 C ATOM 217 CZ PHE A 14 9.910 -15.771 -9.582 1.00 0.00 C ATOM 0 H PHE A 14 5.752 -18.562 -13.766 1.00 0.00 H new ATOM 0 HA PHE A 14 8.130 -17.092 -13.658 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.369 -18.042 -11.865 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.543 -19.337 -11.745 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.946 -18.795 -11.146 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.823 -15.852 -11.003 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.379 -17.335 -9.743 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.255 -14.394 -9.599 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.536 -15.137 -8.972 1.00 0.00 H new ATOM 227 N VAL A 15 8.485 -20.312 -14.163 1.00 0.00 N ATOM 228 CA VAL A 15 9.425 -21.345 -14.574 1.00 0.00 C ATOM 229 C VAL A 15 10.129 -20.936 -15.858 1.00 0.00 C ATOM 230 O VAL A 15 11.338 -21.115 -16.003 1.00 0.00 O ATOM 231 CB VAL A 15 8.674 -22.658 -14.797 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.697 -23.788 -14.984 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.754 -22.952 -13.581 1.00 0.00 C ATOM 0 H VAL A 15 7.520 -20.632 -14.078 1.00 0.00 H new ATOM 0 HA VAL A 15 10.171 -21.478 -13.790 1.00 0.00 H new ATOM 0 HB VAL A 15 8.050 -22.585 -15.688 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.173 -24.730 -15.144 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.325 -23.571 -15.848 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.320 -23.866 -14.093 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.222 -23.889 -13.746 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.359 -23.032 -12.678 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.035 -22.141 -13.465 1.00 0.00 H new ATOM 243 N ILE A 16 9.364 -20.381 -16.787 1.00 0.00 N ATOM 244 CA ILE A 16 9.932 -19.941 -18.063 1.00 0.00 C ATOM 245 C ILE A 16 11.131 -19.046 -17.814 1.00 0.00 C ATOM 246 O ILE A 16 12.093 -19.050 -18.574 1.00 0.00 O ATOM 247 CB ILE A 16 8.896 -19.177 -18.876 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.616 -20.001 -18.959 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.433 -18.905 -20.281 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.898 -21.400 -19.527 1.00 0.00 C ATOM 0 H ILE A 16 8.361 -20.224 -16.688 1.00 0.00 H new ATOM 0 HA ILE A 16 10.242 -20.824 -18.622 1.00 0.00 H new ATOM 0 HB ILE A 16 8.684 -18.224 -18.391 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.172 -20.090 -17.968 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.889 -19.488 -19.589 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.686 -18.358 -20.856 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.345 -18.312 -20.213 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.652 -19.851 -20.776 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.968 -21.967 -19.576 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.320 -21.308 -20.528 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.606 -21.919 -18.881 1.00 0.00 H new ATOM 262 N ALA A 17 11.061 -18.285 -16.739 1.00 0.00 N ATOM 263 CA ALA A 17 12.151 -17.393 -16.359 1.00 0.00 C ATOM 264 C ALA A 17 13.291 -18.196 -15.730 1.00 0.00 C ATOM 265 O ALA A 17 14.459 -17.869 -15.884 1.00 0.00 O ATOM 266 CB ALA A 17 11.625 -16.344 -15.368 1.00 0.00 C ATOM 0 H ALA A 17 10.260 -18.263 -16.108 1.00 0.00 H new ATOM 0 HA ALA A 17 12.535 -16.888 -17.246 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.437 -15.675 -15.081 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.828 -15.767 -15.838 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.237 -16.844 -14.481 1.00 0.00 H new ATOM 272 N LEU A 18 12.934 -19.236 -14.998 1.00 0.00 N ATOM 273 CA LEU A 18 13.918 -20.064 -14.325 1.00 0.00 C ATOM 274 C LEU A 18 14.799 -20.809 -15.307 1.00 0.00 C ATOM 275 O LEU A 18 16.008 -20.920 -15.104 1.00 0.00 O ATOM 276 CB LEU A 18 13.200 -21.066 -13.425 1.00 0.00 C ATOM 277 CG LEU A 18 12.397 -20.369 -12.311 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.106 -21.377 -11.212 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.175 -19.208 -11.710 1.00 0.00 C ATOM 0 H LEU A 18 11.967 -19.528 -14.854 1.00 0.00 H new ATOM 0 HA LEU A 18 14.559 -19.410 -13.734 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.529 -21.678 -14.027 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.931 -21.740 -12.978 1.00 0.00 H new ATOM 0 HG LEU A 18 11.475 -19.982 -12.744 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.537 -20.895 -10.417 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.527 -22.205 -11.621 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.045 -21.756 -10.808 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.580 -18.738 -10.927 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.108 -19.577 -11.285 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.395 -18.476 -12.487 1.00 0.00 H new ATOM 291 N ILE A 19 14.202 -21.325 -16.357 1.00 0.00 N ATOM 292 CA ILE A 19 14.972 -22.062 -17.340 1.00 0.00 C ATOM 293 C ILE A 19 16.055 -21.165 -17.933 1.00 0.00 C ATOM 294 O ILE A 19 17.196 -21.590 -18.110 1.00 0.00 O ATOM 295 CB ILE A 19 14.041 -22.615 -18.424 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.848 -23.145 -19.610 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.094 -21.520 -18.892 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.909 -23.912 -20.544 1.00 0.00 C ATOM 0 H ILE A 19 13.204 -21.252 -16.553 1.00 0.00 H new ATOM 0 HA ILE A 19 15.465 -22.907 -16.859 1.00 0.00 H new ATOM 0 HB ILE A 19 13.465 -23.439 -18.002 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.320 -22.320 -20.144 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.648 -23.798 -19.260 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.433 -21.916 -19.663 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.499 -21.169 -18.049 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.671 -20.690 -19.300 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.474 -24.295 -21.394 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.458 -24.744 -20.003 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.125 -23.244 -20.901 1.00 0.00 H new ATOM 310 N ILE A 20 15.699 -19.916 -18.212 1.00 0.00 N ATOM 311 CA ILE A 20 16.660 -18.965 -18.759 1.00 0.00 C ATOM 312 C ILE A 20 17.528 -18.363 -17.648 1.00 0.00 C ATOM 313 O ILE A 20 18.731 -18.175 -17.835 1.00 0.00 O ATOM 314 CB ILE A 20 15.930 -17.862 -19.538 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.944 -16.787 -20.027 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.841 -17.253 -18.661 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.922 -15.544 -19.135 1.00 0.00 C ATOM 0 H ILE A 20 14.761 -19.541 -18.070 1.00 0.00 H new ATOM 0 HA ILE A 20 17.319 -19.497 -19.445 1.00 0.00 H new ATOM 0 HB ILE A 20 15.455 -18.289 -20.421 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.948 -17.211 -20.036 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.708 -16.504 -21.053 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.323 -16.470 -19.215 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.129 -18.027 -18.375 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.292 -16.826 -17.765 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.643 -14.816 -19.508 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.924 -15.105 -19.147 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.184 -15.824 -18.115 1.00 0.00 H new ATOM 329 N PHE A 21 16.923 -18.065 -16.487 1.00 0.00 N ATOM 330 CA PHE A 21 17.674 -17.489 -15.369 1.00 0.00 C ATOM 331 C PHE A 21 18.154 -18.574 -14.402 1.00 0.00 C ATOM 332 O PHE A 21 19.354 -18.839 -14.318 1.00 0.00 O ATOM 333 CB PHE A 21 16.830 -16.453 -14.622 1.00 0.00 C ATOM 334 CG PHE A 21 16.570 -15.271 -15.537 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.638 -14.482 -15.989 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.266 -14.981 -15.954 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.397 -13.407 -16.853 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.028 -13.910 -16.821 1.00 0.00 C ATOM 339 CZ PHE A 21 16.091 -13.123 -17.271 1.00 0.00 C ATOM 0 H PHE A 21 15.931 -18.212 -16.303 1.00 0.00 H new ATOM 0 HA PHE A 21 18.550 -16.992 -15.785 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.887 -16.896 -14.303 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.349 -16.124 -13.721 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.646 -14.704 -15.671 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.442 -15.586 -15.605 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.219 -12.797 -17.197 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.021 -13.691 -17.143 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.906 -12.296 -17.941 1.00 0.00 H new ATOM 349 N GLY A 22 17.223 -19.209 -13.671 1.00 0.00 N ATOM 350 CA GLY A 22 17.586 -20.262 -12.723 1.00 0.00 C ATOM 351 C GLY A 22 17.165 -19.874 -11.302 1.00 0.00 C ATOM 352 O GLY A 22 17.251 -18.704 -10.927 1.00 0.00 O ATOM 0 H GLY A 22 16.224 -19.010 -13.721 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.105 -21.198 -13.008 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.662 -20.434 -12.756 1.00 0.00 H new ATOM 356 N PRO A 23 16.721 -20.817 -10.505 1.00 0.00 N ATOM 357 CA PRO A 23 16.292 -20.542 -9.101 1.00 0.00 C ATOM 358 C PRO A 23 17.480 -20.188 -8.217 1.00 0.00 C ATOM 359 O PRO A 23 17.314 -19.692 -7.105 1.00 0.00 O ATOM 360 CB PRO A 23 15.621 -21.851 -8.665 1.00 0.00 C ATOM 361 CG PRO A 23 16.277 -22.899 -9.495 1.00 0.00 C ATOM 362 CD PRO A 23 16.579 -22.245 -10.838 1.00 0.00 C ATOM 0 HA PRO A 23 15.622 -19.686 -9.021 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.768 -22.037 -7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.545 -21.823 -8.838 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.191 -23.256 -9.021 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.624 -23.763 -9.620 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.490 -22.645 -11.283 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.775 -22.411 -11.555 1.00 0.00 H new ATOM 422 N PRO A 27 17.984 -15.744 -6.157 1.00 0.00 N ATOM 423 CA PRO A 27 18.380 -15.524 -4.733 1.00 0.00 C ATOM 424 C PRO A 27 19.700 -14.751 -4.637 1.00 0.00 C ATOM 425 O PRO A 27 19.917 -13.972 -3.709 1.00 0.00 O ATOM 426 CB PRO A 27 18.524 -16.945 -4.161 1.00 0.00 C ATOM 427 CG PRO A 27 17.777 -17.831 -5.102 1.00 0.00 C ATOM 428 CD PRO A 27 17.891 -17.175 -6.474 1.00 0.00 C ATOM 0 HA PRO A 27 17.652 -14.926 -4.185 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.572 -17.237 -4.095 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.112 -17.006 -3.154 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.201 -18.835 -5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 27 16.734 -17.929 -4.801 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.770 -17.525 -7.016 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.024 -17.393 -7.098 1.00 0.00 H new ATOM 436 N GLU A 28 20.572 -14.990 -5.613 1.00 0.00 N ATOM 437 CA GLU A 28 21.874 -14.333 -5.659 1.00 0.00 C ATOM 438 C GLU A 28 21.716 -12.828 -5.819 1.00 0.00 C ATOM 439 O GLU A 28 22.444 -12.046 -5.207 1.00 0.00 O ATOM 440 CB GLU A 28 22.693 -14.910 -6.817 1.00 0.00 C ATOM 441 CG GLU A 28 24.030 -14.184 -6.903 1.00 0.00 C ATOM 442 CD GLU A 28 24.924 -14.837 -7.952 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.418 -15.647 -8.712 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.101 -14.517 -7.981 1.00 0.00 O ATOM 0 H GLU A 28 20.399 -15.635 -6.384 1.00 0.00 H new ATOM 0 HA GLU A 28 22.396 -14.516 -4.720 1.00 0.00 H new ATOM 0 HB2 GLU A 28 22.855 -15.977 -6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.146 -14.800 -7.754 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.866 -13.137 -7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.524 -14.203 -5.932 1.00 0.00 H new ATOM 451 N ILE A 29 20.764 -12.433 -6.644 1.00 0.00 N ATOM 452 CA ILE A 29 20.510 -11.018 -6.887 1.00 0.00 C ATOM 453 C ILE A 29 20.019 -10.338 -5.612 1.00 0.00 C ATOM 454 O ILE A 29 20.445 -9.230 -5.287 1.00 0.00 O ATOM 455 CB ILE A 29 19.453 -10.860 -7.981 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.016 -11.363 -9.304 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.075 -9.384 -8.125 1.00 0.00 C ATOM 458 CD1 ILE A 29 18.891 -11.460 -10.334 1.00 0.00 C ATOM 0 H ILE A 29 20.153 -13.068 -7.158 1.00 0.00 H new ATOM 0 HA ILE A 29 21.441 -10.550 -7.205 1.00 0.00 H new ATOM 0 HB ILE A 29 18.568 -11.437 -7.712 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.793 -10.687 -9.661 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.482 -12.339 -9.166 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.322 -9.276 -8.905 1.00 0.00 H new ATOM 0 HG22 ILE A 29 18.674 -9.017 -7.180 1.00 0.00 H new ATOM 0 HG23 ILE A 29 19.960 -8.806 -8.392 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.294 -11.820 -11.281 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.130 -12.153 -9.977 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.446 -10.476 -10.480 1.00 0.00 H new ATOM 470 N GLY A 30 19.116 -11.003 -4.898 1.00 0.00 N ATOM 471 CA GLY A 30 18.573 -10.436 -3.670 1.00 0.00 C ATOM 472 C GLY A 30 19.686 -10.181 -2.662 1.00 0.00 C ATOM 473 O GLY A 30 19.730 -9.130 -2.023 1.00 0.00 O ATOM 0 H GLY A 30 18.749 -11.922 -5.144 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.054 -9.503 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.836 -11.117 -3.243 1.00 0.00 H new ATOM 477 N ARG A 31 20.587 -11.145 -2.534 1.00 0.00 N ATOM 478 CA ARG A 31 21.704 -11.018 -1.613 1.00 0.00 C ATOM 479 C ARG A 31 22.616 -9.890 -2.046 1.00 0.00 C ATOM 480 O ARG A 31 23.086 -9.100 -1.227 1.00 0.00 O ATOM 481 CB ARG A 31 22.505 -12.305 -1.643 1.00 0.00 C ATOM 482 CG ARG A 31 21.683 -13.445 -1.043 1.00 0.00 C ATOM 483 CD ARG A 31 22.262 -14.765 -1.499 1.00 0.00 C ATOM 484 NE ARG A 31 21.780 -15.851 -0.654 1.00 0.00 N ATOM 485 CZ ARG A 31 22.376 -17.037 -0.650 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.396 -17.259 -1.434 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.933 -17.983 0.133 1.00 0.00 N ATOM 0 H ARG A 31 20.565 -12.021 -3.056 1.00 0.00 H new ATOM 0 HA ARG A 31 21.319 -10.815 -0.614 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.783 -12.547 -2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.432 -12.180 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.695 -13.385 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.642 -13.363 -1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 31 21.984 -14.952 -2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.351 -14.724 -1.463 1.00 0.00 H new ATOM 0 HE ARG A 31 20.969 -15.696 -0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 31 23.736 -16.521 -2.050 1.00 0.00 H new ATOM 0 HH12 ARG A 31 23.853 -18.171 -1.430 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.131 -17.810 0.739 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.389 -18.896 0.139 1.00 0.00 H new ATOM 501 N ALA A 32 22.874 -9.835 -3.344 1.00 0.00 N ATOM 502 CA ALA A 32 23.751 -8.810 -3.880 1.00 0.00 C ATOM 503 C ALA A 32 23.159 -7.434 -3.613 1.00 0.00 C ATOM 504 O ALA A 32 23.857 -6.518 -3.177 1.00 0.00 O ATOM 505 CB ALA A 32 23.937 -9.010 -5.383 1.00 0.00 C ATOM 0 H ALA A 32 22.493 -10.480 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 32 24.722 -8.885 -3.391 1.00 0.00 H new ATOM 0 HB1 ALA A 32 24.597 -8.235 -5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 32 24.378 -9.990 -5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.969 -8.948 -5.881 1.00 0.00 H new ATOM 511 N ALA A 33 21.856 -7.307 -3.843 1.00 0.00 N ATOM 512 CA ALA A 33 21.166 -6.049 -3.588 1.00 0.00 C ATOM 513 C ALA A 33 21.203 -5.755 -2.097 1.00 0.00 C ATOM 514 O ALA A 33 21.149 -4.601 -1.670 1.00 0.00 O ATOM 515 CB ALA A 33 19.705 -6.151 -4.037 1.00 0.00 C ATOM 0 H ALA A 33 21.261 -8.054 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 33 21.660 -5.251 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 33 19.198 -5.206 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 33 19.667 -6.370 -5.104 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.209 -6.949 -3.485 1.00 0.00 H new ATOM 521 N GLY A 34 21.266 -6.823 -1.311 1.00 0.00 N ATOM 522 CA GLY A 34 21.272 -6.689 0.129 1.00 0.00 C ATOM 523 C GLY A 34 22.391 -5.758 0.587 1.00 0.00 C ATOM 524 O GLY A 34 22.187 -4.898 1.445 1.00 0.00 O ATOM 0 H GLY A 34 21.313 -7.784 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.311 -6.301 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.399 -7.669 0.588 1.00 0.00 H new ATOM 528 N ARG A 35 23.571 -5.929 0.003 1.00 0.00 N ATOM 529 CA ARG A 35 24.716 -5.094 0.350 1.00 0.00 C ATOM 530 C ARG A 35 24.471 -3.655 -0.074 1.00 0.00 C ATOM 531 O ARG A 35 24.809 -2.712 0.640 1.00 0.00 O ATOM 532 CB ARG A 35 25.976 -5.626 -0.337 1.00 0.00 C ATOM 533 CG ARG A 35 25.975 -7.157 -0.291 1.00 0.00 C ATOM 534 CD ARG A 35 25.716 -7.635 1.142 1.00 0.00 C ATOM 535 NE ARG A 35 26.211 -8.998 1.320 1.00 0.00 N ATOM 536 CZ ARG A 35 25.424 -10.057 1.138 1.00 0.00 C ATOM 537 NH1 ARG A 35 24.178 -9.899 0.778 1.00 0.00 N ATOM 538 NH2 ARG A 35 25.900 -11.259 1.315 1.00 0.00 N ATOM 0 H ARG A 35 23.760 -6.634 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 35 24.853 -5.124 1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.012 -5.283 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.865 -5.237 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.208 -7.549 -0.959 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.932 -7.541 -0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 35 26.207 -6.967 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.648 -7.598 1.357 1.00 0.00 H new ATOM 0 HE ARG A 35 27.184 -9.142 1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.804 -8.961 0.635 1.00 0.00 H new ATOM 0 HH12 ARG A 35 23.580 -10.714 0.640 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.873 -11.386 1.592 1.00 0.00 H new ATOM 0 HH22 ARG A 35 25.299 -12.071 1.176 1.00 0.00 H new ATOM 552 N THR A 36 23.874 -3.509 -1.244 1.00 0.00 N ATOM 553 CA THR A 36 23.566 -2.199 -1.792 1.00 0.00 C ATOM 554 C THR A 36 22.574 -1.478 -0.889 1.00 0.00 C ATOM 555 O THR A 36 22.708 -0.289 -0.623 1.00 0.00 O ATOM 556 CB THR A 36 22.980 -2.378 -3.198 1.00 0.00 C ATOM 557 OG1 THR A 36 24.029 -2.657 -4.113 1.00 0.00 O ATOM 558 CG2 THR A 36 22.228 -1.123 -3.639 1.00 0.00 C ATOM 0 H THR A 36 23.591 -4.289 -1.837 1.00 0.00 H new ATOM 0 HA THR A 36 24.473 -1.597 -1.851 1.00 0.00 H new ATOM 0 HB THR A 36 22.275 -3.209 -3.180 1.00 0.00 H new ATOM 0 HG1 THR A 36 23.657 -2.773 -5.012 1.00 0.00 H new ATOM 0 HG21 THR A 36 21.822 -1.275 -4.639 1.00 0.00 H new ATOM 0 HG22 THR A 36 21.413 -0.924 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 36 22.912 -0.274 -3.650 1.00 0.00 H new ATOM 566 N LEU A 37 21.569 -2.198 -0.435 1.00 0.00 N ATOM 567 CA LEU A 37 20.565 -1.610 0.428 1.00 0.00 C ATOM 568 C LEU A 37 21.142 -1.265 1.791 1.00 0.00 C ATOM 569 O LEU A 37 20.772 -0.265 2.409 1.00 0.00 O ATOM 570 CB LEU A 37 19.414 -2.575 0.592 1.00 0.00 C ATOM 571 CG LEU A 37 18.646 -2.683 -0.742 1.00 0.00 C ATOM 572 CD1 LEU A 37 17.956 -4.045 -0.845 1.00 0.00 C ATOM 573 CD2 LEU A 37 17.576 -1.583 -0.832 1.00 0.00 C ATOM 0 H LEU A 37 21.426 -3.185 -0.647 1.00 0.00 H new ATOM 0 HA LEU A 37 20.214 -0.687 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 37 19.786 -3.555 0.891 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.747 -2.232 1.383 1.00 0.00 H new ATOM 0 HG LEU A 37 19.362 -2.568 -1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 37 17.417 -4.109 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 37 18.704 -4.836 -0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.254 -4.161 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.042 -1.671 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 37 16.872 -1.692 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.054 -0.605 -0.775 1.00 0.00 H new ATOM 585 N LEU A 38 22.034 -2.120 2.255 1.00 0.00 N ATOM 586 CA LEU A 38 22.660 -1.945 3.555 1.00 0.00 C ATOM 587 C LEU A 38 23.373 -0.607 3.621 1.00 0.00 C ATOM 588 O LEU A 38 23.310 0.082 4.626 1.00 0.00 O ATOM 589 CB LEU A 38 23.669 -3.082 3.765 1.00 0.00 C ATOM 590 CG LEU A 38 24.432 -2.909 5.090 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.570 -3.391 6.259 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.725 -3.719 5.034 1.00 0.00 C ATOM 0 H LEU A 38 22.344 -2.949 1.748 1.00 0.00 H new ATOM 0 HA LEU A 38 21.899 -1.967 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.148 -4.039 3.764 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.375 -3.103 2.935 1.00 0.00 H new ATOM 0 HG LEU A 38 24.666 -1.855 5.237 1.00 0.00 H new ATOM 0 HD11 LEU A 38 24.119 -3.264 7.192 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.650 -2.808 6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 38 23.326 -4.444 6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 38 26.270 -3.600 5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.488 -4.772 4.883 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.341 -3.364 4.208 1.00 0.00 H new ATOM 604 N GLU A 39 24.064 -0.246 2.566 1.00 0.00 N ATOM 605 CA GLU A 39 24.772 1.021 2.554 1.00 0.00 C ATOM 606 C GLU A 39 23.780 2.174 2.397 1.00 0.00 C ATOM 607 O GLU A 39 24.094 3.319 2.724 1.00 0.00 O ATOM 608 CB GLU A 39 25.811 1.054 1.434 1.00 0.00 C ATOM 609 CG GLU A 39 25.148 0.639 0.144 1.00 0.00 C ATOM 610 CD GLU A 39 26.084 0.870 -1.038 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.275 0.653 -0.879 1.00 0.00 O ATOM 612 OE2 GLU A 39 25.598 1.265 -2.085 1.00 0.00 O ATOM 0 H GLU A 39 24.154 -0.799 1.714 1.00 0.00 H new ATOM 0 HA GLU A 39 25.296 1.133 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.231 2.055 1.338 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.638 0.383 1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 39 24.869 -0.414 0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.228 1.206 0.003 1.00 0.00 H new ATOM 619 N PHE A 40 22.587 1.870 1.870 1.00 0.00 N ATOM 620 CA PHE A 40 21.572 2.900 1.652 1.00 0.00 C ATOM 621 C PHE A 40 21.103 3.525 2.964 1.00 0.00 C ATOM 622 O PHE A 40 21.022 4.747 3.087 1.00 0.00 O ATOM 623 CB PHE A 40 20.378 2.264 0.912 1.00 0.00 C ATOM 624 CG PHE A 40 20.025 3.046 -0.335 1.00 0.00 C ATOM 625 CD1 PHE A 40 19.854 4.432 -0.264 1.00 0.00 C ATOM 626 CD2 PHE A 40 19.870 2.379 -1.558 1.00 0.00 C ATOM 627 CE1 PHE A 40 19.527 5.157 -1.415 1.00 0.00 C ATOM 628 CE2 PHE A 40 19.544 3.104 -2.710 1.00 0.00 C ATOM 629 CZ PHE A 40 19.372 4.493 -2.640 1.00 0.00 C ATOM 0 H PHE A 40 22.306 0.930 1.591 1.00 0.00 H new ATOM 0 HA PHE A 40 22.010 3.700 1.055 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.620 1.236 0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.515 2.225 1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 40 19.974 4.943 0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 40 20.002 1.308 -1.611 1.00 0.00 H new ATOM 0 HE1 PHE A 40 19.394 6.227 -1.360 1.00 0.00 H new ATOM 0 HE2 PHE A 40 19.425 2.592 -3.654 1.00 0.00 H new ATOM 0 HZ PHE A 40 19.120 5.052 -3.529 1.00 0.00 H new ATOM 639 N LYS A 41 20.778 2.681 3.931 1.00 0.00 N ATOM 640 CA LYS A 41 20.301 3.167 5.215 1.00 0.00 C ATOM 641 C LYS A 41 21.394 3.946 5.930 1.00 0.00 C ATOM 642 O LYS A 41 21.125 4.912 6.643 1.00 0.00 O ATOM 643 CB LYS A 41 19.846 1.995 6.076 1.00 0.00 C ATOM 644 CG LYS A 41 20.999 0.992 6.261 1.00 0.00 C ATOM 645 CD LYS A 41 21.420 0.935 7.739 1.00 0.00 C ATOM 646 CE LYS A 41 22.524 -0.104 7.919 1.00 0.00 C ATOM 647 NZ LYS A 41 21.908 -1.442 8.141 1.00 0.00 N ATOM 0 H LYS A 41 20.835 1.666 3.852 1.00 0.00 H new ATOM 0 HA LYS A 41 19.456 3.834 5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.510 2.357 7.048 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.995 1.500 5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.688 0.003 5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.849 1.285 5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.772 1.914 8.065 1.00 0.00 H new ATOM 0 HD3 LYS A 41 20.563 0.681 8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 41 23.165 -0.127 7.037 1.00 0.00 H new ATOM 0 HE3 LYS A 41 23.156 0.163 8.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.652 -2.134 8.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 21.236 -1.388 8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.406 -1.740 7.280 1.00 0.00 H new ATOM 661 N SER A 42 22.627 3.512 5.732 1.00 0.00 N ATOM 662 CA SER A 42 23.774 4.160 6.352 1.00 0.00 C ATOM 663 C SER A 42 23.920 5.577 5.808 1.00 0.00 C ATOM 664 O SER A 42 24.230 6.509 6.548 1.00 0.00 O ATOM 665 CB SER A 42 25.034 3.360 6.057 1.00 0.00 C ATOM 666 OG SER A 42 25.011 2.147 6.798 1.00 0.00 O ATOM 0 H SER A 42 22.862 2.711 5.145 1.00 0.00 H new ATOM 0 HA SER A 42 23.624 4.206 7.431 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.100 3.146 4.990 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.917 3.942 6.320 1.00 0.00 H new ATOM 0 HG SER A 42 25.822 1.631 6.606 1.00 0.00 H new ATOM 672 N ALA A 43 23.668 5.731 4.510 1.00 0.00 N ATOM 673 CA ALA A 43 23.744 7.039 3.872 1.00 0.00 C ATOM 674 C ALA A 43 22.606 7.921 4.378 1.00 0.00 C ATOM 675 O ALA A 43 22.770 9.125 4.568 1.00 0.00 O ATOM 676 CB ALA A 43 23.651 6.891 2.351 1.00 0.00 C ATOM 0 H ALA A 43 23.411 4.968 3.883 1.00 0.00 H new ATOM 0 HA ALA A 43 24.699 7.502 4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.709 7.875 1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.474 6.272 1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.703 6.421 2.088 1.00 0.00 H new ATOM 682 N THR A 44 21.454 7.298 4.594 1.00 0.00 N ATOM 683 CA THR A 44 20.284 7.997 5.083 1.00 0.00 C ATOM 684 C THR A 44 20.537 8.566 6.478 1.00 0.00 C ATOM 685 O THR A 44 20.160 9.698 6.776 1.00 0.00 O ATOM 686 CB THR A 44 19.108 7.015 5.113 1.00 0.00 C ATOM 687 OG1 THR A 44 18.581 6.864 3.804 1.00 0.00 O ATOM 688 CG2 THR A 44 18.024 7.511 6.060 1.00 0.00 C ATOM 0 H THR A 44 21.310 6.301 4.435 1.00 0.00 H new ATOM 0 HA THR A 44 20.055 8.832 4.421 1.00 0.00 H new ATOM 0 HB THR A 44 19.463 6.049 5.472 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.830 6.235 3.824 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.196 6.802 6.069 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.434 7.603 7.066 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.665 8.484 5.724 1.00 0.00 H new ATOM 696 N LYS A 45 21.162 7.765 7.326 1.00 0.00 N ATOM 697 CA LYS A 45 21.442 8.188 8.686 1.00 0.00 C ATOM 698 C LYS A 45 22.187 9.512 8.669 1.00 0.00 C ATOM 699 O LYS A 45 22.039 10.336 9.568 1.00 0.00 O ATOM 700 CB LYS A 45 22.280 7.123 9.399 1.00 0.00 C ATOM 701 CG LYS A 45 22.846 7.672 10.739 1.00 0.00 C ATOM 702 CD LYS A 45 24.312 8.108 10.563 1.00 0.00 C ATOM 703 CE LYS A 45 25.242 6.896 10.709 1.00 0.00 C ATOM 704 NZ LYS A 45 25.439 6.595 12.155 1.00 0.00 N ATOM 0 H LYS A 45 21.483 6.824 7.097 1.00 0.00 H new ATOM 0 HA LYS A 45 20.502 8.316 9.223 1.00 0.00 H new ATOM 0 HB2 LYS A 45 21.669 6.241 9.591 1.00 0.00 H new ATOM 0 HB3 LYS A 45 23.100 6.808 8.754 1.00 0.00 H new ATOM 0 HG2 LYS A 45 22.246 8.518 11.075 1.00 0.00 H new ATOM 0 HG3 LYS A 45 22.778 6.906 11.511 1.00 0.00 H new ATOM 0 HD2 LYS A 45 24.449 8.565 9.583 1.00 0.00 H new ATOM 0 HD3 LYS A 45 24.567 8.864 11.306 1.00 0.00 H new ATOM 0 HE2 LYS A 45 24.814 6.032 10.201 1.00 0.00 H new ATOM 0 HE3 LYS A 45 26.202 7.101 10.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 25.619 5.578 12.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 26.251 7.136 12.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 24.584 6.861 12.684 1.00 0.00 H new ATOM 718 N SER A 46 22.991 9.706 7.639 1.00 0.00 N ATOM 719 CA SER A 46 23.757 10.930 7.509 1.00 0.00 C ATOM 720 C SER A 46 22.864 12.087 7.053 1.00 0.00 C ATOM 721 O SER A 46 23.103 13.239 7.411 1.00 0.00 O ATOM 722 CB SER A 46 24.898 10.714 6.520 1.00 0.00 C ATOM 723 OG SER A 46 25.996 10.110 7.189 1.00 0.00 O ATOM 0 H SER A 46 23.129 9.034 6.884 1.00 0.00 H new ATOM 0 HA SER A 46 24.170 11.192 8.483 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.566 10.080 5.698 1.00 0.00 H new ATOM 0 HB3 SER A 46 25.202 11.666 6.085 1.00 0.00 H new ATOM 0 HG SER A 46 26.729 9.969 6.554 1.00 0.00 H new