USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 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 -144:sc= -6.5! (180deg=-10.9!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 121:sc=0.000994 USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= -0.154 (180deg=-0.885) USER MOD Single : A 21 HIS : no HE2:sc= -11.2! C(o=-11!,f=-11!) USER MOD Single : A 23 LYS NZ :NH3+ 152:sc= -0.0694 (180deg=-0.438) USER MOD Single : A 24 THR OG1 : rot -137:sc= -1.3! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -8.359 -0.120 -5.747 1.00 0.00 N ATOM 109 CA PRO A 9 -9.684 0.301 -5.324 1.00 0.00 C ATOM 110 C PRO A 9 -9.606 1.535 -4.423 1.00 0.00 C ATOM 111 O PRO A 9 -8.581 2.214 -4.380 1.00 0.00 O ATOM 112 CB PRO A 9 -10.277 -0.910 -4.623 1.00 0.00 C ATOM 113 CG PRO A 9 -9.099 -1.805 -4.270 1.00 0.00 C ATOM 114 CD PRO A 9 -7.891 -1.314 -5.051 1.00 0.00 C ATOM 0 HA PRO A 9 -10.314 0.609 -6.159 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.825 -0.614 -3.728 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.982 -1.430 -5.271 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.901 -1.771 -3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.319 -2.843 -4.520 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.057 -1.084 -4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.540 -2.070 -5.754 1.00 0.00 H new ATOM 122 N LYS A 10 -10.703 1.788 -3.723 1.00 0.00 N ATOM 123 CA LYS A 10 -10.772 2.928 -2.825 1.00 0.00 C ATOM 124 C LYS A 10 -10.614 2.445 -1.382 1.00 0.00 C ATOM 125 O LYS A 10 -10.858 3.199 -0.441 1.00 0.00 O ATOM 126 CB LYS A 10 -12.054 3.726 -3.070 1.00 0.00 C ATOM 127 CG LYS A 10 -13.293 2.876 -2.781 1.00 0.00 C ATOM 128 CD LYS A 10 -14.421 3.730 -2.200 1.00 0.00 C ATOM 129 CE LYS A 10 -15.347 4.241 -3.305 1.00 0.00 C ATOM 130 NZ LYS A 10 -16.536 3.369 -3.429 1.00 0.00 N ATOM 0 H LYS A 10 -11.551 1.223 -3.760 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.952 3.619 -3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -12.061 4.613 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.079 4.072 -4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.631 2.396 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -13.037 2.080 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.994 3.142 -1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.999 4.574 -1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.659 5.262 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.810 4.271 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.154 3.730 -4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.234 2.401 -3.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.057 3.362 -2.529 1.00 0.00 H new ATOM 144 N ARG A 11 -10.208 1.190 -1.253 1.00 0.00 N ATOM 145 CA ARG A 11 -10.015 0.598 0.060 1.00 0.00 C ATOM 146 C ARG A 11 -8.545 0.226 0.264 1.00 0.00 C ATOM 147 O ARG A 11 -8.028 0.310 1.377 1.00 0.00 O ATOM 148 CB ARG A 11 -10.878 -0.653 0.232 1.00 0.00 C ATOM 149 CG ARG A 11 -12.340 -0.362 -0.113 1.00 0.00 C ATOM 150 CD ARG A 11 -12.613 -0.608 -1.598 1.00 0.00 C ATOM 151 NE ARG A 11 -12.090 -1.934 -1.996 1.00 0.00 N ATOM 152 CZ ARG A 11 -12.773 -3.080 -1.869 1.00 0.00 C ATOM 153 NH1 ARG A 11 -14.011 -3.069 -1.356 1.00 0.00 N ATOM 154 NH2 ARG A 11 -12.219 -4.237 -2.257 1.00 0.00 N ATOM 0 H ARG A 11 -10.008 0.567 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.313 1.337 0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.501 -1.450 -0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.807 -1.010 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.992 -0.994 0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -12.578 0.672 0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.684 -0.557 -1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.143 0.172 -2.197 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.151 -1.978 -2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.433 -2.188 -1.062 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.531 -3.941 -1.259 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.277 -4.245 -2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.739 -5.109 -2.160 1.00 0.00 H new ATOM 168 N PHE A 12 -7.912 -0.177 -0.829 1.00 0.00 N ATOM 169 CA PHE A 12 -6.512 -0.561 -0.784 1.00 0.00 C ATOM 170 C PHE A 12 -5.616 0.656 -0.543 1.00 0.00 C ATOM 171 O PHE A 12 -4.664 0.587 0.232 1.00 0.00 O ATOM 172 CB PHE A 12 -6.171 -1.169 -2.146 1.00 0.00 C ATOM 173 CG PHE A 12 -4.946 -2.086 -2.129 1.00 0.00 C ATOM 174 CD1 PHE A 12 -3.697 -1.553 -2.202 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.107 -3.434 -2.042 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.560 -2.404 -2.187 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.970 -4.285 -2.027 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.721 -3.752 -2.099 1.00 0.00 C ATOM 0 H PHE A 12 -8.344 -0.246 -1.751 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.346 -1.267 0.030 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.031 -1.735 -2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.999 -0.363 -2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.570 -0.483 -2.271 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.099 -3.857 -1.984 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.568 -1.981 -2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.097 -5.355 -1.958 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.856 -4.399 -2.086 1.00 0.00 H new ATOM 188 N MET A 13 -5.954 1.742 -1.223 1.00 0.00 N ATOM 189 CA MET A 13 -5.192 2.973 -1.093 1.00 0.00 C ATOM 190 C MET A 13 -4.954 3.317 0.379 1.00 0.00 C ATOM 191 O MET A 13 -4.017 4.044 0.706 1.00 0.00 O ATOM 192 CB MET A 13 -5.951 4.117 -1.768 1.00 0.00 C ATOM 193 CG MET A 13 -7.461 3.963 -1.574 1.00 0.00 C ATOM 194 SD MET A 13 -8.238 5.570 -1.538 1.00 0.00 S ATOM 195 CE MET A 13 -9.001 5.510 0.075 1.00 0.00 C ATOM 0 H MET A 13 -6.745 1.795 -1.865 1.00 0.00 H new ATOM 0 HA MET A 13 -4.225 2.832 -1.575 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.623 5.070 -1.354 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.717 4.135 -2.833 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.881 3.365 -2.383 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.664 3.431 -0.645 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.960 6.027 0.043 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.158 4.471 0.365 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.351 5.996 0.803 1.00 0.00 H new ATOM 205 N ARG A 14 -5.817 2.778 1.227 1.00 0.00 N ATOM 206 CA ARG A 14 -5.712 3.019 2.656 1.00 0.00 C ATOM 207 C ARG A 14 -4.881 1.919 3.320 1.00 0.00 C ATOM 208 O ARG A 14 -3.971 2.206 4.096 1.00 0.00 O ATOM 209 CB ARG A 14 -7.094 3.069 3.309 1.00 0.00 C ATOM 210 CG ARG A 14 -8.016 4.039 2.567 1.00 0.00 C ATOM 211 CD ARG A 14 -9.468 3.558 2.613 1.00 0.00 C ATOM 212 NE ARG A 14 -10.379 4.713 2.777 1.00 0.00 N ATOM 213 CZ ARG A 14 -11.685 4.606 3.059 1.00 0.00 C ATOM 214 NH1 ARG A 14 -12.241 3.397 3.208 1.00 0.00 N ATOM 215 NH2 ARG A 14 -12.434 5.709 3.190 1.00 0.00 N ATOM 0 H ARG A 14 -6.592 2.175 0.952 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.222 3.983 2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.535 2.072 3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.997 3.378 4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.943 5.030 3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.693 4.133 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.711 3.020 1.697 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.602 2.859 3.438 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.988 5.649 2.669 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.671 2.557 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.235 3.316 3.423 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.010 6.630 3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.428 5.628 3.405 1.00 0.00 H new ATOM 229 N SER A 15 -5.224 0.682 2.991 1.00 0.00 N ATOM 230 CA SER A 15 -4.522 -0.462 3.546 1.00 0.00 C ATOM 231 C SER A 15 -3.032 -0.375 3.210 1.00 0.00 C ATOM 232 O SER A 15 -2.215 -1.070 3.812 1.00 0.00 O ATOM 233 CB SER A 15 -5.108 -1.775 3.022 1.00 0.00 C ATOM 234 OG SER A 15 -6.400 -2.036 3.562 1.00 0.00 O ATOM 0 H SER A 15 -5.979 0.447 2.347 1.00 0.00 H new ATOM 0 HA SER A 15 -4.645 -0.447 4.629 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.171 -1.735 1.935 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.437 -2.597 3.273 1.00 0.00 H new ATOM 0 HG SER A 15 -6.740 -2.882 3.202 1.00 0.00 H new ATOM 240 N ASP A 16 -2.724 0.485 2.251 1.00 0.00 N ATOM 241 CA ASP A 16 -1.346 0.673 1.828 1.00 0.00 C ATOM 242 C ASP A 16 -0.832 2.012 2.359 1.00 0.00 C ATOM 243 O ASP A 16 0.376 2.232 2.434 1.00 0.00 O ATOM 244 CB ASP A 16 -1.237 0.696 0.302 1.00 0.00 C ATOM 245 CG ASP A 16 -0.599 -0.548 -0.320 1.00 0.00 C ATOM 246 OD1 ASP A 16 -0.552 -1.576 0.390 1.00 0.00 O ATOM 247 OD2 ASP A 16 -0.173 -0.443 -1.490 1.00 0.00 O ATOM 0 H ASP A 16 -3.405 1.060 1.754 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.757 -0.156 2.219 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.236 0.822 -0.117 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.656 1.570 0.007 1.00 0.00 H new ATOM 252 N ALA A 17 -1.774 2.873 2.714 1.00 0.00 N ATOM 253 CA ALA A 17 -1.432 4.185 3.237 1.00 0.00 C ATOM 254 C ALA A 17 -1.255 4.095 4.754 1.00 0.00 C ATOM 255 O ALA A 17 -1.474 5.073 5.467 1.00 0.00 O ATOM 256 CB ALA A 17 -2.510 5.192 2.834 1.00 0.00 C ATOM 0 H ALA A 17 -2.775 2.688 2.650 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.488 4.532 2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.254 6.176 3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.575 5.240 1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.471 4.878 3.241 1.00 0.00 H new ATOM 262 N LEU A 18 -0.860 2.912 5.202 1.00 0.00 N ATOM 263 CA LEU A 18 -0.652 2.682 6.622 1.00 0.00 C ATOM 264 C LEU A 18 -0.025 1.300 6.823 1.00 0.00 C ATOM 265 O LEU A 18 -0.276 0.642 7.832 1.00 0.00 O ATOM 266 CB LEU A 18 -1.957 2.884 7.395 1.00 0.00 C ATOM 267 CG LEU A 18 -2.834 1.642 7.566 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.679 0.693 6.376 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.543 0.945 8.897 1.00 0.00 C ATOM 0 H LEU A 18 -0.679 2.103 4.607 1.00 0.00 H new ATOM 0 HA LEU A 18 0.047 3.413 7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.714 3.272 8.384 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.542 3.651 6.887 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.876 1.960 7.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.313 -0.181 6.523 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.975 1.206 5.461 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.639 0.377 6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.179 0.065 8.994 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.497 0.641 8.927 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.745 1.632 9.719 1.00 0.00 H new ATOM 281 N SER A 19 0.778 0.902 5.847 1.00 0.00 N ATOM 282 CA SER A 19 1.442 -0.389 5.905 1.00 0.00 C ATOM 283 C SER A 19 2.833 -0.290 5.276 1.00 0.00 C ATOM 284 O SER A 19 3.841 -0.456 5.960 1.00 0.00 O ATOM 285 CB SER A 19 0.615 -1.466 5.199 1.00 0.00 C ATOM 286 OG SER A 19 -0.292 -2.111 6.088 1.00 0.00 O ATOM 0 H SER A 19 0.984 1.451 5.012 1.00 0.00 H new ATOM 0 HA SER A 19 1.543 -0.675 6.952 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.058 -1.015 4.377 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.283 -2.208 4.762 1.00 0.00 H new ATOM 0 HG SER A 19 -1.209 -1.995 5.761 1.00 0.00 H new ATOM 292 N LYS A 20 2.843 -0.020 3.979 1.00 0.00 N ATOM 293 CA LYS A 20 4.094 0.103 3.249 1.00 0.00 C ATOM 294 C LYS A 20 4.704 1.480 3.520 1.00 0.00 C ATOM 295 O LYS A 20 5.075 2.192 2.588 1.00 0.00 O ATOM 296 CB LYS A 20 3.879 -0.193 1.764 1.00 0.00 C ATOM 297 CG LYS A 20 3.911 -1.699 1.495 1.00 0.00 C ATOM 298 CD LYS A 20 2.585 -2.354 1.890 1.00 0.00 C ATOM 299 CE LYS A 20 2.792 -3.819 2.281 1.00 0.00 C ATOM 300 NZ LYS A 20 3.662 -3.919 3.474 1.00 0.00 N ATOM 0 H LYS A 20 2.005 0.117 3.414 1.00 0.00 H new ATOM 0 HA LYS A 20 4.813 -0.639 3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.922 0.217 1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.652 0.302 1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.110 -1.879 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.727 -2.155 2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.141 -1.811 2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.883 -2.291 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.829 -4.286 2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.240 -4.364 1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.407 -4.767 4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.656 -3.985 3.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.535 -3.075 4.068 1.00 0.00 H new ATOM 314 N HIS A 21 4.788 1.814 4.799 1.00 0.00 N ATOM 315 CA HIS A 21 5.346 3.093 5.204 1.00 0.00 C ATOM 316 C HIS A 21 5.498 3.128 6.726 1.00 0.00 C ATOM 317 O HIS A 21 6.456 3.699 7.245 1.00 0.00 O ATOM 318 CB HIS A 21 4.501 4.249 4.665 1.00 0.00 C ATOM 319 CG HIS A 21 3.760 5.018 5.733 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.397 5.250 5.680 1.00 0.00 N ATOM 321 CD2 HIS A 21 4.206 5.604 6.881 1.00 0.00 C ATOM 322 CE1 HIS A 21 2.049 5.945 6.753 1.00 0.00 C ATOM 323 NE2 HIS A 21 3.172 6.164 7.496 1.00 0.00 N ATOM 0 H HIS A 21 4.479 1.221 5.569 1.00 0.00 H new ATOM 0 HA HIS A 21 6.340 3.214 4.772 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.149 4.936 4.120 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.780 3.855 3.949 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.767 4.939 4.941 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.228 5.611 7.230 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.051 6.279 6.997 1.00 0.00 H new ATOM 332 N ILE A 22 4.538 2.511 7.399 1.00 0.00 N ATOM 333 CA ILE A 22 4.553 2.464 8.851 1.00 0.00 C ATOM 334 C ILE A 22 5.228 1.170 9.308 1.00 0.00 C ATOM 335 O ILE A 22 5.737 1.092 10.426 1.00 0.00 O ATOM 336 CB ILE A 22 3.140 2.650 9.407 1.00 0.00 C ATOM 337 CG1 ILE A 22 2.251 1.455 9.059 1.00 0.00 C ATOM 338 CG2 ILE A 22 2.533 3.973 8.933 1.00 0.00 C ATOM 339 CD1 ILE A 22 2.311 0.389 10.155 1.00 0.00 C ATOM 0 H ILE A 22 3.744 2.039 6.965 1.00 0.00 H new ATOM 0 HA ILE A 22 5.140 3.289 9.253 1.00 0.00 H new ATOM 0 HB ILE A 22 3.205 2.697 10.494 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.222 1.789 8.928 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.570 1.024 8.110 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.529 4.080 9.343 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.154 4.801 9.274 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.483 3.981 7.844 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.670 -0.449 9.883 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.337 0.040 10.267 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.968 0.816 11.097 1.00 0.00 H new ATOM 351 N LYS A 23 5.211 0.185 8.422 1.00 0.00 N ATOM 352 CA LYS A 23 5.815 -1.102 8.721 1.00 0.00 C ATOM 353 C LYS A 23 7.273 -1.096 8.256 1.00 0.00 C ATOM 354 O LYS A 23 7.842 -2.149 7.971 1.00 0.00 O ATOM 355 CB LYS A 23 4.983 -2.237 8.121 1.00 0.00 C ATOM 356 CG LYS A 23 3.641 -2.374 8.843 1.00 0.00 C ATOM 357 CD LYS A 23 3.846 -2.691 10.325 1.00 0.00 C ATOM 358 CE LYS A 23 2.760 -3.639 10.838 1.00 0.00 C ATOM 359 NZ LYS A 23 2.909 -4.978 10.225 1.00 0.00 N ATOM 0 H LYS A 23 4.788 0.253 7.496 1.00 0.00 H new ATOM 0 HA LYS A 23 5.823 -1.278 9.797 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.812 -2.047 7.061 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.535 -3.174 8.191 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.073 -1.450 8.740 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.052 -3.164 8.377 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.827 -3.143 10.472 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.831 -1.767 10.904 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.823 -3.720 11.923 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.775 -3.233 10.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.531 -5.700 10.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.386 -5.009 9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.916 -5.168 10.046 1.00 0.00 H new ATOM 373 N THR A 24 7.836 0.102 8.194 1.00 0.00 N ATOM 374 CA THR A 24 9.217 0.258 7.769 1.00 0.00 C ATOM 375 C THR A 24 9.639 1.726 7.857 1.00 0.00 C ATOM 376 O THR A 24 9.101 2.575 7.147 1.00 0.00 O ATOM 377 CB THR A 24 9.347 -0.327 6.361 1.00 0.00 C ATOM 378 OG1 THR A 24 10.748 -0.300 6.102 1.00 0.00 O ATOM 379 CG2 THR A 24 8.752 0.587 5.289 1.00 0.00 C ATOM 0 H THR A 24 7.361 0.973 8.431 1.00 0.00 H new ATOM 0 HA THR A 24 9.897 -0.284 8.427 1.00 0.00 H new ATOM 0 HB THR A 24 8.852 -1.298 6.325 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.905 0.009 5.186 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.871 0.124 4.309 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.692 0.742 5.491 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.268 1.547 5.302 1.00 0.00 H new ATOM 387 N ALA A 25 10.597 1.981 8.735 1.00 0.00 N ATOM 388 CA ALA A 25 11.098 3.332 8.926 1.00 0.00 C ATOM 389 C ALA A 25 12.377 3.518 8.108 1.00 0.00 C ATOM 390 O ALA A 25 13.474 3.550 8.664 1.00 0.00 O ATOM 391 CB ALA A 25 11.317 3.590 10.418 1.00 0.00 C ATOM 0 H ALA A 25 11.040 1.275 9.323 1.00 0.00 H new ATOM 0 HA ALA A 25 10.372 4.064 8.572 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.693 4.603 10.561 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.372 3.475 10.950 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.042 2.876 10.808 1.00 0.00 H new ATOM 397 N PHE A 26 12.194 3.634 6.801 1.00 0.00 N ATOM 398 CA PHE A 26 13.321 3.816 5.901 1.00 0.00 C ATOM 399 C PHE A 26 12.846 4.213 4.502 1.00 0.00 C ATOM 400 O PHE A 26 11.693 4.601 4.320 1.00 0.00 O ATOM 401 CB PHE A 26 14.047 2.472 5.817 1.00 0.00 C ATOM 402 CG PHE A 26 13.308 1.415 4.995 1.00 0.00 C ATOM 403 CD1 PHE A 26 12.020 1.628 4.613 1.00 0.00 C ATOM 404 CD2 PHE A 26 13.939 0.262 4.645 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.334 0.647 3.849 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.253 -0.720 3.882 1.00 0.00 C ATOM 407 CZ PHE A 26 11.965 -0.506 3.500 1.00 0.00 C ATOM 0 H PHE A 26 11.283 3.606 6.343 1.00 0.00 H new ATOM 0 HA PHE A 26 13.971 4.608 6.274 1.00 0.00 H new ATOM 0 HB2 PHE A 26 15.034 2.631 5.382 1.00 0.00 H new ATOM 0 HB3 PHE A 26 14.201 2.090 6.826 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.519 2.543 4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.962 0.093 4.947 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.312 0.817 3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 26 13.754 -1.636 3.605 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.443 -1.252 2.919 1.00 0.00 H new ATOM 417 N ILE A 27 13.760 4.103 3.548 1.00 0.00 N ATOM 418 CA ILE A 27 13.449 4.446 2.171 1.00 0.00 C ATOM 419 C ILE A 27 13.834 3.279 1.260 1.00 0.00 C ATOM 420 O ILE A 27 14.992 3.152 0.864 1.00 0.00 O ATOM 421 CB ILE A 27 14.111 5.771 1.787 1.00 0.00 C ATOM 422 CG1 ILE A 27 15.610 5.585 1.545 1.00 0.00 C ATOM 423 CG2 ILE A 27 13.828 6.850 2.834 1.00 0.00 C ATOM 424 CD1 ILE A 27 15.911 5.438 0.052 1.00 0.00 C ATOM 0 H ILE A 27 14.716 3.781 3.702 1.00 0.00 H new ATOM 0 HA ILE A 27 12.377 4.605 2.050 1.00 0.00 H new ATOM 0 HB ILE A 27 13.674 6.112 0.849 1.00 0.00 H new ATOM 0 HG12 ILE A 27 16.155 6.439 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.961 4.702 2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.310 7.781 2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.752 7.007 2.913 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.220 6.531 3.800 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.984 5.307 -0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 27 15.383 4.569 -0.342 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.581 6.333 -0.476 1.00 0.00 H new ATOM 436 N VAL A 28 12.842 2.457 0.953 1.00 0.00 N ATOM 437 CA VAL A 28 13.062 1.304 0.096 1.00 0.00 C ATOM 438 C VAL A 28 11.712 0.727 -0.332 1.00 0.00 C ATOM 439 O VAL A 28 11.505 0.427 -1.507 1.00 0.00 O ATOM 440 CB VAL A 28 13.950 0.283 0.811 1.00 0.00 C ATOM 441 CG1 VAL A 28 13.659 -1.136 0.317 1.00 0.00 C ATOM 442 CG2 VAL A 28 15.430 0.630 0.642 1.00 0.00 C ATOM 0 H VAL A 28 11.883 2.566 1.282 1.00 0.00 H new ATOM 0 HA VAL A 28 13.592 1.597 -0.811 1.00 0.00 H new ATOM 0 HB VAL A 28 13.717 0.322 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.303 -1.843 0.840 1.00 0.00 H new ATOM 0 HG12 VAL A 28 12.615 -1.382 0.512 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.851 -1.195 -0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.039 -0.111 1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 28 15.684 0.632 -0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.623 1.616 1.064 1.00 0.00 H new ATOM 452 N VAL A 29 10.827 0.588 0.644 1.00 0.00 N ATOM 453 CA VAL A 29 9.502 0.052 0.383 1.00 0.00 C ATOM 454 C VAL A 29 8.466 0.861 1.166 1.00 0.00 C ATOM 455 O VAL A 29 7.309 0.456 1.273 1.00 0.00 O ATOM 456 CB VAL A 29 9.468 -1.442 0.713 1.00 0.00 C ATOM 457 CG1 VAL A 29 8.033 -1.973 0.699 1.00 0.00 C ATOM 458 CG2 VAL A 29 10.355 -2.235 -0.248 1.00 0.00 C ATOM 0 H VAL A 29 11.002 0.837 1.617 1.00 0.00 H new ATOM 0 HA VAL A 29 9.254 0.144 -0.674 1.00 0.00 H new ATOM 0 HB VAL A 29 9.864 -1.573 1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.036 -3.037 0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.440 -1.438 1.440 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.599 -1.823 -0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.313 -3.294 0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.001 -2.094 -1.269 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.383 -1.883 -0.168 1.00 0.00 H new ATOM 468 N ALA A 30 8.918 1.989 1.693 1.00 0.00 N ATOM 469 CA ALA A 30 8.044 2.859 2.463 1.00 0.00 C ATOM 470 C ALA A 30 7.454 3.927 1.541 1.00 0.00 C ATOM 471 O ALA A 30 8.123 4.398 0.622 1.00 0.00 O ATOM 472 CB ALA A 30 8.826 3.463 3.631 1.00 0.00 C ATOM 0 H ALA A 30 9.878 2.321 1.602 1.00 0.00 H new ATOM 0 HA ALA A 30 7.213 2.293 2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.171 4.115 4.209 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.199 2.664 4.272 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.666 4.041 3.246 1.00 0.00 H new