USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -120:sc= -4.38! (180deg=-5.83!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS :FLIP no HE2:sc= -0.188 F(o=-0.85,f=-0.19) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -160:sc= 0.15! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -7.698 -1.260 -4.009 1.00 0.00 N ATOM 109 CA PRO A 9 -9.087 -0.833 -3.994 1.00 0.00 C ATOM 110 C PRO A 9 -9.221 0.575 -3.412 1.00 0.00 C ATOM 111 O PRO A 9 -8.240 1.313 -3.329 1.00 0.00 O ATOM 112 CB PRO A 9 -9.814 -1.886 -3.173 1.00 0.00 C ATOM 113 CG PRO A 9 -8.740 -2.606 -2.374 1.00 0.00 C ATOM 114 CD PRO A 9 -7.390 -2.236 -2.968 1.00 0.00 C ATOM 0 HA PRO A 9 -9.515 -0.761 -4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.550 -1.427 -2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.353 -2.580 -3.818 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.787 -2.317 -1.324 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.892 -3.685 -2.415 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.727 -1.813 -2.213 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.886 -3.110 -3.381 1.00 0.00 H new ATOM 122 N LYS A 10 -10.444 0.907 -3.024 1.00 0.00 N ATOM 123 CA LYS A 10 -10.719 2.214 -2.452 1.00 0.00 C ATOM 124 C LYS A 10 -10.834 2.087 -0.932 1.00 0.00 C ATOM 125 O LYS A 10 -11.133 3.063 -0.245 1.00 0.00 O ATOM 126 CB LYS A 10 -11.949 2.840 -3.112 1.00 0.00 C ATOM 127 CG LYS A 10 -11.899 4.367 -3.030 1.00 0.00 C ATOM 128 CD LYS A 10 -12.507 5.004 -4.281 1.00 0.00 C ATOM 129 CE LYS A 10 -11.441 5.740 -5.094 1.00 0.00 C ATOM 130 NZ LYS A 10 -11.543 5.381 -6.527 1.00 0.00 N ATOM 0 H LYS A 10 -11.256 0.293 -3.095 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.895 2.899 -2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -12.003 2.530 -4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.853 2.476 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.440 4.705 -2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.866 4.695 -2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.972 4.234 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.295 5.700 -3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.562 6.817 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.449 5.486 -4.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.812 5.889 -7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.405 4.356 -6.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.483 5.645 -6.885 1.00 0.00 H new ATOM 144 N ARG A 11 -10.592 0.876 -0.451 1.00 0.00 N ATOM 145 CA ARG A 11 -10.666 0.609 0.975 1.00 0.00 C ATOM 146 C ARG A 11 -9.260 0.445 1.557 1.00 0.00 C ATOM 147 O ARG A 11 -9.007 0.834 2.696 1.00 0.00 O ATOM 148 CB ARG A 11 -11.478 -0.656 1.257 1.00 0.00 C ATOM 149 CG ARG A 11 -12.836 -0.604 0.555 1.00 0.00 C ATOM 150 CD ARG A 11 -12.747 -1.190 -0.856 1.00 0.00 C ATOM 151 NE ARG A 11 -12.076 -2.508 -0.815 1.00 0.00 N ATOM 152 CZ ARG A 11 -12.700 -3.661 -0.536 1.00 0.00 C ATOM 153 NH1 ARG A 11 -14.014 -3.664 -0.272 1.00 0.00 N ATOM 154 NH2 ARG A 11 -12.010 -4.809 -0.521 1.00 0.00 N ATOM 0 H ARG A 11 -10.345 0.069 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.162 1.457 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.923 -1.531 0.919 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.624 -0.767 2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -13.572 -1.159 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.183 0.428 0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.746 -1.294 -1.279 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.195 -0.512 -1.506 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.076 -2.541 -1.011 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.538 -2.789 -0.284 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.490 -4.541 -0.060 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.010 -4.806 -0.722 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.485 -5.687 -0.309 1.00 0.00 H new ATOM 168 N PHE A 12 -8.383 -0.132 0.749 1.00 0.00 N ATOM 169 CA PHE A 12 -7.010 -0.353 1.170 1.00 0.00 C ATOM 170 C PHE A 12 -6.252 0.971 1.281 1.00 0.00 C ATOM 171 O PHE A 12 -5.490 1.177 2.225 1.00 0.00 O ATOM 172 CB PHE A 12 -6.347 -1.218 0.097 1.00 0.00 C ATOM 173 CG PHE A 12 -5.078 -1.930 0.568 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.042 -2.514 1.796 1.00 0.00 C ATOM 175 CD2 PHE A 12 -3.985 -1.979 -0.240 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.863 -3.175 2.233 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.807 -2.640 0.197 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.771 -3.224 1.425 1.00 0.00 C ATOM 0 H PHE A 12 -8.597 -0.453 -0.195 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.993 -0.834 2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.063 -1.964 -0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.103 -0.591 -0.761 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.909 -2.475 2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.013 -1.515 -1.215 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.834 -3.639 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.940 -2.679 -0.445 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.875 -3.727 1.758 1.00 0.00 H new ATOM 188 N MET A 13 -6.486 1.835 0.304 1.00 0.00 N ATOM 189 CA MET A 13 -5.835 3.133 0.280 1.00 0.00 C ATOM 190 C MET A 13 -5.942 3.826 1.640 1.00 0.00 C ATOM 191 O MET A 13 -5.139 4.701 1.961 1.00 0.00 O ATOM 192 CB MET A 13 -6.483 4.011 -0.792 1.00 0.00 C ATOM 193 CG MET A 13 -7.990 3.755 -0.873 1.00 0.00 C ATOM 194 SD MET A 13 -8.838 5.252 -1.347 1.00 0.00 S ATOM 195 CE MET A 13 -8.774 6.148 0.196 1.00 0.00 C ATOM 0 H MET A 13 -7.118 1.661 -0.477 1.00 0.00 H new ATOM 0 HA MET A 13 -4.780 2.984 0.051 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.301 5.062 -0.566 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.024 3.809 -1.760 1.00 0.00 H new ATOM 0 HG2 MET A 13 -8.195 2.966 -1.597 1.00 0.00 H new ATOM 0 HG3 MET A 13 -8.361 3.407 0.091 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.788 6.360 0.536 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.258 5.547 0.945 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.237 7.085 0.051 1.00 0.00 H new ATOM 205 N ARG A 14 -6.942 3.408 2.404 1.00 0.00 N ATOM 206 CA ARG A 14 -7.165 3.977 3.722 1.00 0.00 C ATOM 207 C ARG A 14 -6.169 3.395 4.727 1.00 0.00 C ATOM 208 O ARG A 14 -5.511 4.137 5.454 1.00 0.00 O ATOM 209 CB ARG A 14 -8.589 3.701 4.207 1.00 0.00 C ATOM 210 CG ARG A 14 -9.620 4.352 3.283 1.00 0.00 C ATOM 211 CD ARG A 14 -9.438 5.870 3.243 1.00 0.00 C ATOM 212 NE ARG A 14 -10.673 6.515 2.743 1.00 0.00 N ATOM 213 CZ ARG A 14 -10.834 7.840 2.622 1.00 0.00 C ATOM 214 NH1 ARG A 14 -9.838 8.669 2.965 1.00 0.00 N ATOM 215 NH2 ARG A 14 -11.989 8.335 2.160 1.00 0.00 N ATOM 0 H ARG A 14 -7.606 2.682 2.135 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.022 5.055 3.646 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.761 2.625 4.248 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.712 4.083 5.221 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.522 3.944 2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.626 4.112 3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.201 6.243 4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.597 6.127 2.599 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.451 5.913 2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.959 8.291 3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.959 9.678 2.873 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.747 7.704 1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.111 9.343 2.068 1.00 0.00 H new ATOM 229 N SER A 15 -6.090 2.073 4.735 1.00 0.00 N ATOM 230 CA SER A 15 -5.185 1.383 5.639 1.00 0.00 C ATOM 231 C SER A 15 -3.783 1.319 5.029 1.00 0.00 C ATOM 232 O SER A 15 -2.907 0.629 5.547 1.00 0.00 O ATOM 233 CB SER A 15 -5.691 -0.026 5.955 1.00 0.00 C ATOM 234 OG SER A 15 -6.458 -0.061 7.155 1.00 0.00 O ATOM 0 H SER A 15 -6.638 1.461 4.130 1.00 0.00 H new ATOM 0 HA SER A 15 -5.142 1.943 6.573 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.299 -0.387 5.126 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.842 -0.704 6.047 1.00 0.00 H new ATOM 0 HG SER A 15 -6.764 -0.977 7.321 1.00 0.00 H new ATOM 240 N ASP A 16 -3.615 2.048 3.935 1.00 0.00 N ATOM 241 CA ASP A 16 -2.335 2.083 3.249 1.00 0.00 C ATOM 242 C ASP A 16 -1.593 3.367 3.627 1.00 0.00 C ATOM 243 O ASP A 16 -0.376 3.453 3.471 1.00 0.00 O ATOM 244 CB ASP A 16 -2.524 2.076 1.730 1.00 0.00 C ATOM 245 CG ASP A 16 -2.242 0.735 1.050 1.00 0.00 C ATOM 246 OD1 ASP A 16 -2.455 -0.298 1.721 1.00 0.00 O ATOM 247 OD2 ASP A 16 -1.820 0.773 -0.126 1.00 0.00 O ATOM 0 H ASP A 16 -4.344 2.619 3.507 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.769 1.200 3.546 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.549 2.372 1.505 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.871 2.832 1.294 1.00 0.00 H new ATOM 252 N ALA A 17 -2.358 4.332 4.117 1.00 0.00 N ATOM 253 CA ALA A 17 -1.788 5.607 4.518 1.00 0.00 C ATOM 254 C ALA A 17 -1.289 5.505 5.961 1.00 0.00 C ATOM 255 O ALA A 17 -1.326 6.484 6.705 1.00 0.00 O ATOM 256 CB ALA A 17 -2.831 6.711 4.339 1.00 0.00 C ATOM 0 H ALA A 17 -3.367 4.256 4.245 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.934 5.861 3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.404 7.668 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.132 6.761 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.702 6.492 4.957 1.00 0.00 H new ATOM 262 N LEU A 18 -0.833 4.312 6.313 1.00 0.00 N ATOM 263 CA LEU A 18 -0.327 4.070 7.654 1.00 0.00 C ATOM 264 C LEU A 18 0.337 2.692 7.703 1.00 0.00 C ATOM 265 O LEU A 18 0.310 2.023 8.734 1.00 0.00 O ATOM 266 CB LEU A 18 -1.439 4.254 8.688 1.00 0.00 C ATOM 267 CG LEU A 18 -2.410 3.081 8.844 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.613 2.356 7.513 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.946 2.130 9.950 1.00 0.00 C ATOM 0 H LEU A 18 -0.803 3.502 5.693 1.00 0.00 H new ATOM 0 HA LEU A 18 0.438 4.803 7.910 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.979 4.450 9.656 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.012 5.142 8.422 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.380 3.478 9.145 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.307 1.527 7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.020 3.051 6.779 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.656 1.972 7.158 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.653 1.305 10.041 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.960 1.737 9.702 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.894 2.669 10.896 1.00 0.00 H new ATOM 281 N SER A 19 0.917 2.310 6.574 1.00 0.00 N ATOM 282 CA SER A 19 1.586 1.024 6.476 1.00 0.00 C ATOM 283 C SER A 19 2.888 1.171 5.685 1.00 0.00 C ATOM 284 O SER A 19 3.497 0.176 5.294 1.00 0.00 O ATOM 285 CB SER A 19 0.681 -0.019 5.819 1.00 0.00 C ATOM 286 OG SER A 19 0.130 -0.924 6.772 1.00 0.00 O ATOM 0 H SER A 19 0.937 2.868 5.720 1.00 0.00 H new ATOM 0 HA SER A 19 1.817 0.681 7.484 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.127 0.485 5.288 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.251 -0.577 5.076 1.00 0.00 H new ATOM 0 HG SER A 19 -0.443 -1.573 6.313 1.00 0.00 H new ATOM 292 N LYS A 20 3.275 2.420 5.471 1.00 0.00 N ATOM 293 CA LYS A 20 4.493 2.710 4.734 1.00 0.00 C ATOM 294 C LYS A 20 5.580 3.164 5.711 1.00 0.00 C ATOM 295 O LYS A 20 6.754 3.232 5.350 1.00 0.00 O ATOM 296 CB LYS A 20 4.215 3.714 3.614 1.00 0.00 C ATOM 297 CG LYS A 20 2.888 3.405 2.918 1.00 0.00 C ATOM 298 CD LYS A 20 1.946 4.610 2.975 1.00 0.00 C ATOM 299 CE LYS A 20 2.692 5.905 2.649 1.00 0.00 C ATOM 300 NZ LYS A 20 1.784 6.879 2.003 1.00 0.00 N ATOM 0 H LYS A 20 2.766 3.243 5.795 1.00 0.00 H new ATOM 0 HA LYS A 20 4.863 1.811 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.188 4.724 4.024 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.026 3.687 2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.073 3.132 1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.415 2.546 3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.128 4.470 2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.502 4.682 3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.104 6.334 3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.533 5.691 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.307 7.752 1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.411 6.474 1.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.995 7.097 2.645 1.00 0.00 H new ATOM 314 N HIS A 21 5.150 3.462 6.928 1.00 0.00 N ATOM 315 CA HIS A 21 6.072 3.908 7.959 1.00 0.00 C ATOM 316 C HIS A 21 5.971 2.981 9.172 1.00 0.00 C ATOM 317 O HIS A 21 6.684 3.164 10.158 1.00 0.00 O ATOM 318 CB HIS A 21 5.823 5.376 8.312 1.00 0.00 C ATOM 319 CG HIS A 21 4.534 5.932 7.756 1.00 0.00 C ATOM 320 ND1 HIS A 21 4.263 6.528 6.560 1.00 0.00 N flip ATOM 321 CD2 HIS A 21 3.342 5.906 8.460 1.00 0.00 C flip ATOM 322 CE1 HIS A 21 2.975 6.848 6.533 1.00 0.00 C flip ATOM 323 NE2 HIS A 21 2.403 6.464 7.710 1.00 0.00 N flip ATOM 0 H HIS A 21 4.175 3.403 7.223 1.00 0.00 H new ATOM 0 HA HIS A 21 7.095 3.853 7.587 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.814 5.482 9.397 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.655 5.974 7.940 1.00 0.00 H new ATOM 0 HD1 HIS A 21 4.936 6.699 5.813 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.202 5.500 9.451 1.00 0.00 H new ATOM 0 HE1 HIS A 21 2.464 7.333 5.714 1.00 0.00 H new ATOM 332 N ILE A 22 5.081 2.006 9.060 1.00 0.00 N ATOM 333 CA ILE A 22 4.878 1.050 10.135 1.00 0.00 C ATOM 334 C ILE A 22 5.630 -0.242 9.812 1.00 0.00 C ATOM 335 O ILE A 22 6.299 -0.808 10.675 1.00 0.00 O ATOM 336 CB ILE A 22 3.384 0.844 10.394 1.00 0.00 C ATOM 337 CG1 ILE A 22 2.865 -0.391 9.655 1.00 0.00 C ATOM 338 CG2 ILE A 22 2.588 2.101 10.040 1.00 0.00 C ATOM 339 CD1 ILE A 22 1.355 -0.548 9.844 1.00 0.00 C ATOM 0 H ILE A 22 4.492 1.857 8.241 1.00 0.00 H new ATOM 0 HA ILE A 22 5.290 1.434 11.068 1.00 0.00 H new ATOM 0 HB ILE A 22 3.243 0.664 11.460 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.096 -0.307 8.593 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.376 -1.281 10.023 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.529 1.928 10.233 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.936 2.936 10.649 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.730 2.337 8.985 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.011 -1.433 9.309 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.130 -0.656 10.905 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.846 0.333 9.453 1.00 0.00 H new ATOM 351 N LYS A 23 5.495 -0.671 8.565 1.00 0.00 N ATOM 352 CA LYS A 23 6.154 -1.887 8.117 1.00 0.00 C ATOM 353 C LYS A 23 7.622 -1.583 7.811 1.00 0.00 C ATOM 354 O LYS A 23 8.367 -2.465 7.386 1.00 0.00 O ATOM 355 CB LYS A 23 5.395 -2.504 6.941 1.00 0.00 C ATOM 356 CG LYS A 23 4.216 -3.347 7.431 1.00 0.00 C ATOM 357 CD LYS A 23 4.687 -4.447 8.384 1.00 0.00 C ATOM 358 CE LYS A 23 3.950 -5.760 8.113 1.00 0.00 C ATOM 359 NZ LYS A 23 4.528 -6.446 6.935 1.00 0.00 N ATOM 0 H LYS A 23 4.940 -0.199 7.852 1.00 0.00 H new ATOM 0 HA LYS A 23 6.142 -2.640 8.905 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.033 -1.714 6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.071 -3.125 6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.493 -2.708 7.937 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.705 -3.794 6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.760 -4.598 8.269 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.518 -4.137 9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.016 -6.408 8.987 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.892 -5.561 7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.016 -7.335 6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.443 -5.833 6.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.532 -6.653 7.112 1.00 0.00 H new ATOM 373 N THR A 24 7.994 -0.332 8.038 1.00 0.00 N ATOM 374 CA THR A 24 9.360 0.100 7.792 1.00 0.00 C ATOM 375 C THR A 24 9.579 1.512 8.337 1.00 0.00 C ATOM 376 O THR A 24 9.263 1.792 9.493 1.00 0.00 O ATOM 377 CB THR A 24 9.630 -0.021 6.291 1.00 0.00 C ATOM 378 OG1 THR A 24 10.926 0.547 6.125 1.00 0.00 O ATOM 379 CG2 THR A 24 8.718 0.881 5.457 1.00 0.00 C ATOM 0 H THR A 24 7.373 0.397 8.390 1.00 0.00 H new ATOM 0 HA THR A 24 10.076 -0.532 8.318 1.00 0.00 H new ATOM 0 HB THR A 24 9.497 -1.057 5.981 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.053 0.804 5.188 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.951 0.756 4.400 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.677 0.609 5.633 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.875 1.921 5.743 1.00 0.00 H new ATOM 387 N ALA A 25 10.120 2.365 7.480 1.00 0.00 N ATOM 388 CA ALA A 25 10.386 3.742 7.861 1.00 0.00 C ATOM 389 C ALA A 25 11.285 4.393 6.809 1.00 0.00 C ATOM 390 O ALA A 25 12.346 4.923 7.136 1.00 0.00 O ATOM 391 CB ALA A 25 11.006 3.774 9.259 1.00 0.00 C ATOM 0 H ALA A 25 10.382 2.129 6.523 1.00 0.00 H new ATOM 0 HA ALA A 25 9.460 4.315 7.902 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.206 4.807 9.545 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.315 3.327 9.974 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.940 3.211 9.256 1.00 0.00 H new ATOM 397 N PHE A 26 10.829 4.332 5.567 1.00 0.00 N ATOM 398 CA PHE A 26 11.579 4.910 4.464 1.00 0.00 C ATOM 399 C PHE A 26 10.847 4.706 3.137 1.00 0.00 C ATOM 400 O PHE A 26 9.636 4.490 3.118 1.00 0.00 O ATOM 401 CB PHE A 26 12.924 4.181 4.408 1.00 0.00 C ATOM 402 CG PHE A 26 12.816 2.706 4.019 1.00 0.00 C ATOM 403 CD1 PHE A 26 11.594 2.122 3.896 1.00 0.00 C ATOM 404 CD2 PHE A 26 13.943 1.977 3.796 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.494 0.752 3.535 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.843 0.608 3.435 1.00 0.00 C ATOM 407 CZ PHE A 26 12.621 0.024 3.312 1.00 0.00 C ATOM 0 H PHE A 26 9.949 3.891 5.299 1.00 0.00 H new ATOM 0 HA PHE A 26 11.702 5.982 4.619 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.571 4.688 3.693 1.00 0.00 H new ATOM 0 HB3 PHE A 26 13.407 4.255 5.383 1.00 0.00 H new ATOM 0 HD1 PHE A 26 10.699 2.700 4.073 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.914 2.440 3.894 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.523 0.288 3.438 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.738 0.030 3.258 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.545 -1.018 3.037 1.00 0.00 H new ATOM 417 N ILE A 27 11.612 4.784 2.058 1.00 0.00 N ATOM 418 CA ILE A 27 11.051 4.611 0.729 1.00 0.00 C ATOM 419 C ILE A 27 11.937 3.656 -0.074 1.00 0.00 C ATOM 420 O ILE A 27 12.813 4.094 -0.818 1.00 0.00 O ATOM 421 CB ILE A 27 10.842 5.969 0.055 1.00 0.00 C ATOM 422 CG1 ILE A 27 12.180 6.602 -0.330 1.00 0.00 C ATOM 423 CG2 ILE A 27 10.002 6.895 0.937 1.00 0.00 C ATOM 424 CD1 ILE A 27 12.372 6.598 -1.848 1.00 0.00 C ATOM 0 H ILE A 27 12.616 4.965 2.077 1.00 0.00 H new ATOM 0 HA ILE A 27 10.063 4.155 0.789 1.00 0.00 H new ATOM 0 HB ILE A 27 10.284 5.810 -0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.223 7.625 0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.995 6.055 0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.868 7.853 0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.028 6.441 1.117 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.511 7.052 1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 27 13.331 7.054 -2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.353 5.572 -2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.569 7.166 -2.318 1.00 0.00 H new ATOM 436 N VAL A 28 11.678 2.369 0.104 1.00 0.00 N ATOM 437 CA VAL A 28 12.441 1.349 -0.595 1.00 0.00 C ATOM 438 C VAL A 28 11.612 0.066 -0.678 1.00 0.00 C ATOM 439 O VAL A 28 11.367 -0.449 -1.768 1.00 0.00 O ATOM 440 CB VAL A 28 13.793 1.143 0.093 1.00 0.00 C ATOM 441 CG1 VAL A 28 14.407 -0.203 -0.296 1.00 0.00 C ATOM 442 CG2 VAL A 28 14.749 2.295 -0.223 1.00 0.00 C ATOM 0 H VAL A 28 10.951 2.009 0.722 1.00 0.00 H new ATOM 0 HA VAL A 28 12.655 1.665 -1.616 1.00 0.00 H new ATOM 0 HB VAL A 28 13.624 1.134 1.170 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.367 -0.324 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.737 -1.009 0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.556 -0.237 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 28 15.702 2.125 0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.909 2.350 -1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 28 14.318 3.233 0.128 1.00 0.00 H new ATOM 452 N VAL A 29 11.203 -0.414 0.487 1.00 0.00 N ATOM 453 CA VAL A 29 10.407 -1.627 0.560 1.00 0.00 C ATOM 454 C VAL A 29 9.033 -1.296 1.147 1.00 0.00 C ATOM 455 O VAL A 29 8.138 -2.140 1.156 1.00 0.00 O ATOM 456 CB VAL A 29 11.155 -2.698 1.356 1.00 0.00 C ATOM 457 CG1 VAL A 29 10.689 -2.723 2.813 1.00 0.00 C ATOM 458 CG2 VAL A 29 10.999 -4.074 0.706 1.00 0.00 C ATOM 0 H VAL A 29 11.408 0.016 1.389 1.00 0.00 H new ATOM 0 HA VAL A 29 10.245 -2.037 -0.437 1.00 0.00 H new ATOM 0 HB VAL A 29 12.215 -2.443 1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.236 -3.493 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.876 -1.752 3.272 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.622 -2.942 2.850 1.00 0.00 H new ATOM 0 HG21 VAL A 29 11.540 -4.817 1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.943 -4.341 0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.402 -4.046 -0.306 1.00 0.00 H new ATOM 468 N ALA A 30 8.910 -0.065 1.623 1.00 0.00 N ATOM 469 CA ALA A 30 7.660 0.388 2.211 1.00 0.00 C ATOM 470 C ALA A 30 6.570 0.394 1.138 1.00 0.00 C ATOM 471 O ALA A 30 6.586 1.230 0.235 1.00 0.00 O ATOM 472 CB ALA A 30 7.864 1.766 2.844 1.00 0.00 C ATOM 0 H ALA A 30 9.655 0.632 1.614 1.00 0.00 H new ATOM 0 HA ALA A 30 7.339 -0.290 3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.927 2.106 3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.627 1.701 3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.183 2.474 2.079 1.00 0.00 H new