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 149:sc= 0 (180deg=-1.89) 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+ 160:sc= 0.916 (180deg=0.474!) USER MOD Single : A 21 HIS : no HD1:sc= -6.56! C(o=-6.6!,f=-6.6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -132:sc= -1.26! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -5.483 -3.869 -5.090 1.00 0.00 N ATOM 109 CA PRO A 9 -6.788 -3.235 -5.164 1.00 0.00 C ATOM 110 C PRO A 9 -6.693 -1.744 -4.834 1.00 0.00 C ATOM 111 O PRO A 9 -5.608 -1.165 -4.869 1.00 0.00 O ATOM 112 CB PRO A 9 -7.657 -4.005 -4.184 1.00 0.00 C ATOM 113 CG PRO A 9 -6.696 -4.736 -3.260 1.00 0.00 C ATOM 114 CD PRO A 9 -5.314 -4.688 -3.893 1.00 0.00 C ATOM 0 HA PRO A 9 -7.215 -3.269 -6.166 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.303 -3.331 -3.622 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.307 -4.707 -4.706 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.682 -4.267 -2.276 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.015 -5.768 -3.117 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.582 -4.250 -3.214 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.958 -5.687 -4.144 1.00 0.00 H new ATOM 122 N LYS A 10 -7.843 -1.165 -4.521 1.00 0.00 N ATOM 123 CA LYS A 10 -7.902 0.248 -4.185 1.00 0.00 C ATOM 124 C LYS A 10 -8.292 0.401 -2.714 1.00 0.00 C ATOM 125 O LYS A 10 -8.401 1.518 -2.210 1.00 0.00 O ATOM 126 CB LYS A 10 -8.832 0.989 -5.148 1.00 0.00 C ATOM 127 CG LYS A 10 -10.281 0.530 -4.973 1.00 0.00 C ATOM 128 CD LYS A 10 -11.248 1.709 -5.098 1.00 0.00 C ATOM 129 CE LYS A 10 -12.702 1.230 -5.072 1.00 0.00 C ATOM 130 NZ LYS A 10 -13.589 2.298 -4.561 1.00 0.00 N ATOM 0 H LYS A 10 -8.741 -1.648 -4.493 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.922 0.710 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.763 2.062 -4.972 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.513 0.813 -6.175 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.521 -0.223 -5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.402 0.058 -3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.078 2.412 -4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.055 2.246 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.013 0.939 -6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.788 0.345 -4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.572 1.957 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.301 2.556 -3.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.519 3.132 -5.178 1.00 0.00 H new ATOM 144 N ARG A 11 -8.492 -0.737 -2.065 1.00 0.00 N ATOM 145 CA ARG A 11 -8.867 -0.743 -0.662 1.00 0.00 C ATOM 146 C ARG A 11 -7.677 -1.163 0.204 1.00 0.00 C ATOM 147 O ARG A 11 -7.481 -0.631 1.296 1.00 0.00 O ATOM 148 CB ARG A 11 -10.036 -1.697 -0.408 1.00 0.00 C ATOM 149 CG ARG A 11 -11.118 -1.535 -1.477 1.00 0.00 C ATOM 150 CD ARG A 11 -10.955 -2.579 -2.584 1.00 0.00 C ATOM 151 NE ARG A 11 -10.822 -3.928 -1.992 1.00 0.00 N ATOM 152 CZ ARG A 11 -11.859 -4.689 -1.615 1.00 0.00 C ATOM 153 NH1 ARG A 11 -13.111 -4.237 -1.767 1.00 0.00 N ATOM 154 NH2 ARG A 11 -11.643 -5.901 -1.086 1.00 0.00 N ATOM 0 H ARG A 11 -8.401 -1.662 -2.486 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.175 0.269 -0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.676 -2.726 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.461 -1.503 0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.103 -1.634 -1.021 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.064 -0.534 -1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.815 -2.550 -3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.076 -2.349 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.882 -4.303 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.275 -3.314 -2.169 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.900 -4.816 -1.480 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.690 -6.244 -0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.432 -6.480 -0.799 1.00 0.00 H new ATOM 168 N PHE A 12 -6.914 -2.113 -0.316 1.00 0.00 N ATOM 169 CA PHE A 12 -5.750 -2.611 0.396 1.00 0.00 C ATOM 170 C PHE A 12 -4.642 -1.557 0.439 1.00 0.00 C ATOM 171 O PHE A 12 -4.005 -1.362 1.474 1.00 0.00 O ATOM 172 CB PHE A 12 -5.244 -3.833 -0.373 1.00 0.00 C ATOM 173 CG PHE A 12 -3.990 -4.472 0.229 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.095 -5.285 1.314 1.00 0.00 C ATOM 175 CD2 PHE A 12 -2.771 -4.227 -0.322 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.932 -5.878 1.872 1.00 0.00 C ATOM 177 CE2 PHE A 12 -1.608 -4.820 0.236 1.00 0.00 C ATOM 178 CZ PHE A 12 -1.713 -5.633 1.321 1.00 0.00 C ATOM 0 H PHE A 12 -7.079 -2.551 -1.222 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.020 -2.859 1.423 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.037 -4.580 -0.411 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.032 -3.540 -1.401 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.063 -5.480 1.751 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.688 -3.581 -1.184 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.015 -6.524 2.734 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.640 -4.625 -0.201 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.828 -6.084 1.745 1.00 0.00 H new ATOM 188 N MET A 13 -4.445 -0.904 -0.697 1.00 0.00 N ATOM 189 CA MET A 13 -3.426 0.126 -0.801 1.00 0.00 C ATOM 190 C MET A 13 -3.519 1.111 0.366 1.00 0.00 C ATOM 191 O MET A 13 -2.538 1.771 0.706 1.00 0.00 O ATOM 192 CB MET A 13 -3.596 0.881 -2.121 1.00 0.00 C ATOM 193 CG MET A 13 -5.075 1.036 -2.478 1.00 0.00 C ATOM 194 SD MET A 13 -5.334 2.564 -3.362 1.00 0.00 S ATOM 195 CE MET A 13 -5.472 3.697 -1.989 1.00 0.00 C ATOM 0 H MET A 13 -4.974 -1.069 -1.553 1.00 0.00 H new ATOM 0 HA MET A 13 -2.448 -0.354 -0.769 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.132 1.864 -2.044 1.00 0.00 H new ATOM 0 HB3 MET A 13 -3.080 0.347 -2.919 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.400 0.194 -3.089 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.679 1.024 -1.571 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.095 4.676 -2.286 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.518 3.785 -1.694 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.888 3.323 -1.148 1.00 0.00 H new ATOM 205 N ARG A 14 -4.708 1.179 0.947 1.00 0.00 N ATOM 206 CA ARG A 14 -4.942 2.072 2.069 1.00 0.00 C ATOM 207 C ARG A 14 -4.382 1.465 3.357 1.00 0.00 C ATOM 208 O ARG A 14 -3.660 2.129 4.098 1.00 0.00 O ATOM 209 CB ARG A 14 -6.436 2.349 2.250 1.00 0.00 C ATOM 210 CG ARG A 14 -7.091 2.716 0.918 1.00 0.00 C ATOM 211 CD ARG A 14 -8.616 2.655 1.021 1.00 0.00 C ATOM 212 NE ARG A 14 -9.230 3.271 -0.176 1.00 0.00 N ATOM 213 CZ ARG A 14 -9.212 4.585 -0.438 1.00 0.00 C ATOM 214 NH1 ARG A 14 -8.611 5.429 0.411 1.00 0.00 N ATOM 215 NH2 ARG A 14 -9.795 5.055 -1.549 1.00 0.00 N ATOM 0 H ARG A 14 -5.519 0.630 0.662 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.433 3.012 1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.924 1.469 2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.575 3.161 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.783 3.719 0.621 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.748 2.034 0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.941 1.619 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.949 3.175 1.919 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.696 2.657 -0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.167 5.071 1.257 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.597 6.429 0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.253 4.413 -2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.781 6.055 -1.748 1.00 0.00 H new ATOM 229 N SER A 15 -4.738 0.209 3.584 1.00 0.00 N ATOM 230 CA SER A 15 -4.281 -0.496 4.770 1.00 0.00 C ATOM 231 C SER A 15 -2.756 -0.622 4.748 1.00 0.00 C ATOM 232 O SER A 15 -2.145 -0.981 5.753 1.00 0.00 O ATOM 233 CB SER A 15 -4.926 -1.879 4.872 1.00 0.00 C ATOM 234 OG SER A 15 -6.308 -1.800 5.211 1.00 0.00 O ATOM 0 H SER A 15 -5.338 -0.339 2.967 1.00 0.00 H new ATOM 0 HA SER A 15 -4.580 0.079 5.646 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.815 -2.402 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.402 -2.469 5.624 1.00 0.00 H new ATOM 0 HG SER A 15 -6.684 -2.703 5.265 1.00 0.00 H new ATOM 240 N ASP A 16 -2.186 -0.319 3.591 1.00 0.00 N ATOM 241 CA ASP A 16 -0.744 -0.394 3.425 1.00 0.00 C ATOM 242 C ASP A 16 -0.178 1.019 3.277 1.00 0.00 C ATOM 243 O ASP A 16 1.012 1.241 3.495 1.00 0.00 O ATOM 244 CB ASP A 16 -0.375 -1.186 2.169 1.00 0.00 C ATOM 245 CG ASP A 16 0.011 -2.645 2.414 1.00 0.00 C ATOM 246 OD1 ASP A 16 -0.920 -3.450 2.634 1.00 0.00 O ATOM 247 OD2 ASP A 16 1.229 -2.925 2.376 1.00 0.00 O ATOM 0 H ASP A 16 -2.696 -0.021 2.760 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.329 -0.893 4.301 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.220 -1.160 1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.456 -0.685 1.673 1.00 0.00 H new ATOM 252 N ALA A 17 -1.057 1.939 2.908 1.00 0.00 N ATOM 253 CA ALA A 17 -0.660 3.325 2.728 1.00 0.00 C ATOM 254 C ALA A 17 -0.764 4.058 4.067 1.00 0.00 C ATOM 255 O ALA A 17 -0.948 5.274 4.100 1.00 0.00 O ATOM 256 CB ALA A 17 -1.526 3.968 1.643 1.00 0.00 C ATOM 0 H ALA A 17 -2.043 1.751 2.729 1.00 0.00 H new ATOM 0 HA ALA A 17 0.377 3.387 2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.228 5.008 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.394 3.428 0.705 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.574 3.927 1.942 1.00 0.00 H new ATOM 262 N LEU A 18 -0.641 3.288 5.138 1.00 0.00 N ATOM 263 CA LEU A 18 -0.718 3.850 6.476 1.00 0.00 C ATOM 264 C LEU A 18 -0.212 2.819 7.487 1.00 0.00 C ATOM 265 O LEU A 18 -0.656 2.799 8.634 1.00 0.00 O ATOM 266 CB LEU A 18 -2.135 4.351 6.766 1.00 0.00 C ATOM 267 CG LEU A 18 -3.085 3.339 7.410 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.756 1.914 6.962 1.00 0.00 C ATOM 269 CD2 LEU A 18 -3.081 3.476 8.934 1.00 0.00 C ATOM 0 H LEU A 18 -0.489 2.280 5.107 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.072 4.724 6.560 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.065 5.221 7.419 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.578 4.691 5.830 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.097 3.557 7.069 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.446 1.215 7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.852 1.842 5.879 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.735 1.668 7.253 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.764 2.745 9.367 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.074 3.300 9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.402 4.481 9.210 1.00 0.00 H new ATOM 281 N SER A 19 0.710 1.987 7.025 1.00 0.00 N ATOM 282 CA SER A 19 1.281 0.956 7.875 1.00 0.00 C ATOM 283 C SER A 19 2.761 0.761 7.537 1.00 0.00 C ATOM 284 O SER A 19 3.623 0.911 8.401 1.00 0.00 O ATOM 285 CB SER A 19 0.524 -0.364 7.724 1.00 0.00 C ATOM 286 OG SER A 19 -0.493 -0.513 8.712 1.00 0.00 O ATOM 0 H SER A 19 1.076 2.006 6.073 1.00 0.00 H new ATOM 0 HA SER A 19 1.190 1.278 8.912 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.075 -0.413 6.732 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.226 -1.195 7.798 1.00 0.00 H new ATOM 0 HG SER A 19 -0.954 -1.368 8.580 1.00 0.00 H new ATOM 292 N LYS A 20 3.009 0.429 6.279 1.00 0.00 N ATOM 293 CA LYS A 20 4.369 0.211 5.817 1.00 0.00 C ATOM 294 C LYS A 20 5.116 1.546 5.797 1.00 0.00 C ATOM 295 O LYS A 20 6.342 1.575 5.693 1.00 0.00 O ATOM 296 CB LYS A 20 4.368 -0.512 4.469 1.00 0.00 C ATOM 297 CG LYS A 20 3.739 0.358 3.380 1.00 0.00 C ATOM 298 CD LYS A 20 2.802 -0.465 2.492 1.00 0.00 C ATOM 299 CE LYS A 20 3.499 -1.729 1.984 1.00 0.00 C ATOM 300 NZ LYS A 20 2.914 -2.161 0.695 1.00 0.00 N ATOM 0 H LYS A 20 2.291 0.306 5.565 1.00 0.00 H new ATOM 0 HA LYS A 20 4.904 -0.445 6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.390 -0.768 4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.816 -1.448 4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.185 1.177 3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.523 0.806 2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.909 -0.739 3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.473 0.139 1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.565 -1.539 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.401 -2.527 2.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.584 -2.785 0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.027 -2.675 0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.719 -1.327 0.105 1.00 0.00 H new ATOM 314 N HIS A 21 4.347 2.620 5.899 1.00 0.00 N ATOM 315 CA HIS A 21 4.921 3.955 5.894 1.00 0.00 C ATOM 316 C HIS A 21 4.960 4.502 7.323 1.00 0.00 C ATOM 317 O HIS A 21 5.618 5.507 7.588 1.00 0.00 O ATOM 318 CB HIS A 21 4.161 4.869 4.931 1.00 0.00 C ATOM 319 CG HIS A 21 3.167 5.783 5.606 1.00 0.00 C ATOM 320 ND1 HIS A 21 1.804 5.710 5.376 1.00 0.00 N ATOM 321 CD2 HIS A 21 3.352 6.790 6.508 1.00 0.00 C ATOM 322 CE1 HIS A 21 1.206 6.636 6.110 1.00 0.00 C ATOM 323 NE2 HIS A 21 2.166 7.305 6.810 1.00 0.00 N ATOM 0 H HIS A 21 3.331 2.593 5.986 1.00 0.00 H new ATOM 0 HA HIS A 21 5.947 3.912 5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.879 5.475 4.379 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.635 4.253 4.201 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.302 7.113 6.908 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.144 6.828 6.148 1.00 0.00 H new ATOM 0 HE2 HIS A 21 2.000 8.074 7.459 1.00 0.00 H new ATOM 332 N ILE A 22 4.249 3.815 8.205 1.00 0.00 N ATOM 333 CA ILE A 22 4.195 4.219 9.599 1.00 0.00 C ATOM 334 C ILE A 22 4.992 3.225 10.445 1.00 0.00 C ATOM 335 O ILE A 22 5.364 3.526 11.578 1.00 0.00 O ATOM 336 CB ILE A 22 2.743 4.387 10.053 1.00 0.00 C ATOM 337 CG1 ILE A 22 2.097 3.029 10.336 1.00 0.00 C ATOM 338 CG2 ILE A 22 1.941 5.201 9.036 1.00 0.00 C ATOM 339 CD1 ILE A 22 2.059 2.743 11.839 1.00 0.00 C ATOM 0 H ILE A 22 3.706 2.981 7.981 1.00 0.00 H new ATOM 0 HA ILE A 22 4.661 5.196 9.730 1.00 0.00 H new ATOM 0 HB ILE A 22 2.740 4.947 10.988 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.084 3.013 9.933 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.655 2.243 9.827 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.913 5.305 9.383 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.389 6.189 8.926 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.949 4.690 8.073 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.595 1.772 12.013 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.075 2.736 12.234 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.480 3.517 12.342 1.00 0.00 H new ATOM 351 N LYS A 23 5.232 2.060 9.862 1.00 0.00 N ATOM 352 CA LYS A 23 5.979 1.019 10.548 1.00 0.00 C ATOM 353 C LYS A 23 7.468 1.173 10.232 1.00 0.00 C ATOM 354 O LYS A 23 8.247 0.241 10.426 1.00 0.00 O ATOM 355 CB LYS A 23 5.416 -0.361 10.202 1.00 0.00 C ATOM 356 CG LYS A 23 4.183 -0.679 11.050 1.00 0.00 C ATOM 357 CD LYS A 23 4.566 -0.898 12.515 1.00 0.00 C ATOM 358 CE LYS A 23 3.698 -0.045 13.443 1.00 0.00 C ATOM 359 NZ LYS A 23 4.365 0.142 14.750 1.00 0.00 N ATOM 0 H LYS A 23 4.922 1.814 8.922 1.00 0.00 H new ATOM 0 HA LYS A 23 5.870 1.120 11.628 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.153 -0.396 9.145 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.180 -1.121 10.366 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.466 0.139 10.976 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.691 -1.571 10.662 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.452 -1.951 12.771 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.617 -0.647 12.661 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.508 0.925 12.983 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.730 -0.524 13.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.762 0.723 15.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.524 -0.785 15.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.278 0.620 14.609 1.00 0.00 H new ATOM 373 N THR A 24 7.819 2.356 9.750 1.00 0.00 N ATOM 374 CA THR A 24 9.200 2.644 9.405 1.00 0.00 C ATOM 375 C THR A 24 9.346 4.099 8.955 1.00 0.00 C ATOM 376 O THR A 24 8.815 4.487 7.915 1.00 0.00 O ATOM 377 CB THR A 24 9.643 1.633 8.346 1.00 0.00 C ATOM 378 OG1 THR A 24 11.038 1.882 8.190 1.00 0.00 O ATOM 379 CG2 THR A 24 9.055 1.935 6.966 1.00 0.00 C ATOM 0 H THR A 24 7.170 3.127 9.590 1.00 0.00 H new ATOM 0 HA THR A 24 9.854 2.538 10.271 1.00 0.00 H new ATOM 0 HB THR A 24 9.347 0.631 8.656 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.254 1.948 7.236 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.401 1.188 6.252 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.967 1.909 7.021 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.378 2.924 6.641 1.00 0.00 H new ATOM 387 N ALA A 25 10.067 4.865 9.761 1.00 0.00 N ATOM 388 CA ALA A 25 10.289 6.269 9.458 1.00 0.00 C ATOM 389 C ALA A 25 11.621 6.423 8.722 1.00 0.00 C ATOM 390 O ALA A 25 12.599 6.900 9.296 1.00 0.00 O ATOM 391 CB ALA A 25 10.239 7.084 10.752 1.00 0.00 C ATOM 0 H ALA A 25 10.505 4.540 10.623 1.00 0.00 H new ATOM 0 HA ALA A 25 9.505 6.649 8.803 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.405 8.137 10.525 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.262 6.964 11.220 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.014 6.733 11.433 1.00 0.00 H new ATOM 397 N PHE A 26 11.617 6.011 7.463 1.00 0.00 N ATOM 398 CA PHE A 26 12.813 6.097 6.643 1.00 0.00 C ATOM 399 C PHE A 26 12.484 5.865 5.167 1.00 0.00 C ATOM 400 O PHE A 26 11.326 5.961 4.763 1.00 0.00 O ATOM 401 CB PHE A 26 13.763 4.998 7.121 1.00 0.00 C ATOM 402 CG PHE A 26 13.344 3.587 6.701 1.00 0.00 C ATOM 403 CD1 PHE A 26 12.116 3.377 6.155 1.00 0.00 C ATOM 404 CD2 PHE A 26 14.200 2.544 6.872 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.728 2.068 5.765 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.812 1.236 6.482 1.00 0.00 C ATOM 407 CZ PHE A 26 12.584 1.025 5.937 1.00 0.00 C ATOM 0 H PHE A 26 10.804 5.616 6.990 1.00 0.00 H new ATOM 0 HA PHE A 26 13.258 7.088 6.737 1.00 0.00 H new ATOM 0 HB2 PHE A 26 14.761 5.200 6.732 1.00 0.00 H new ATOM 0 HB3 PHE A 26 13.830 5.038 8.208 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.437 4.205 6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 26 15.175 2.711 7.305 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.753 1.900 5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.492 0.408 6.618 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.288 0.029 5.641 1.00 0.00 H new ATOM 417 N ILE A 27 13.523 5.563 4.403 1.00 0.00 N ATOM 418 CA ILE A 27 13.359 5.316 2.980 1.00 0.00 C ATOM 419 C ILE A 27 14.006 3.977 2.621 1.00 0.00 C ATOM 420 O ILE A 27 15.222 3.896 2.455 1.00 0.00 O ATOM 421 CB ILE A 27 13.895 6.496 2.166 1.00 0.00 C ATOM 422 CG1 ILE A 27 14.059 6.116 0.693 1.00 0.00 C ATOM 423 CG2 ILE A 27 15.195 7.031 2.768 1.00 0.00 C ATOM 424 CD1 ILE A 27 13.255 7.055 -0.208 1.00 0.00 C ATOM 0 H ILE A 27 14.482 5.484 4.742 1.00 0.00 H new ATOM 0 HA ILE A 27 12.302 5.238 2.726 1.00 0.00 H new ATOM 0 HB ILE A 27 13.163 7.303 2.211 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.113 6.157 0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.729 5.088 0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.555 7.869 2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 27 15.013 7.365 3.789 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.946 6.241 2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 27 13.389 6.763 -1.250 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.199 6.994 0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 27 13.604 8.078 -0.070 1.00 0.00 H new ATOM 436 N VAL A 28 13.164 2.960 2.513 1.00 0.00 N ATOM 437 CA VAL A 28 13.638 1.628 2.177 1.00 0.00 C ATOM 438 C VAL A 28 12.441 0.728 1.865 1.00 0.00 C ATOM 439 O VAL A 28 12.386 0.109 0.803 1.00 0.00 O ATOM 440 CB VAL A 28 14.516 1.085 3.306 1.00 0.00 C ATOM 441 CG1 VAL A 28 14.434 -0.441 3.379 1.00 0.00 C ATOM 442 CG2 VAL A 28 15.965 1.549 3.146 1.00 0.00 C ATOM 0 H VAL A 28 12.156 3.031 2.652 1.00 0.00 H new ATOM 0 HA VAL A 28 14.262 1.659 1.284 1.00 0.00 H new ATOM 0 HB VAL A 28 14.138 1.486 4.246 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.067 -0.801 4.190 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.403 -0.742 3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.774 -0.869 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.567 1.149 3.962 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.359 1.191 2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.003 2.638 3.168 1.00 0.00 H new ATOM 452 N VAL A 29 11.512 0.685 2.809 1.00 0.00 N ATOM 453 CA VAL A 29 10.319 -0.129 2.648 1.00 0.00 C ATOM 454 C VAL A 29 9.082 0.724 2.938 1.00 0.00 C ATOM 455 O VAL A 29 7.962 0.217 2.942 1.00 0.00 O ATOM 456 CB VAL A 29 10.410 -1.372 3.535 1.00 0.00 C ATOM 457 CG1 VAL A 29 9.214 -1.456 4.485 1.00 0.00 C ATOM 458 CG2 VAL A 29 10.529 -2.641 2.689 1.00 0.00 C ATOM 0 H VAL A 29 11.561 1.201 3.688 1.00 0.00 H new ATOM 0 HA VAL A 29 10.235 -0.485 1.621 1.00 0.00 H new ATOM 0 HB VAL A 29 11.313 -1.287 4.140 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.303 -2.349 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.193 -0.572 5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.292 -1.507 3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.592 -3.510 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.653 -2.733 2.047 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.427 -2.585 2.073 1.00 0.00 H new ATOM 468 N ALA A 30 9.328 2.004 3.174 1.00 0.00 N ATOM 469 CA ALA A 30 8.248 2.932 3.465 1.00 0.00 C ATOM 470 C ALA A 30 7.646 3.435 2.151 1.00 0.00 C ATOM 471 O ALA A 30 8.274 4.211 1.433 1.00 0.00 O ATOM 472 CB ALA A 30 8.776 4.072 4.338 1.00 0.00 C ATOM 0 H ALA A 30 10.259 2.421 3.170 1.00 0.00 H new ATOM 0 HA ALA A 30 7.454 2.435 4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.966 4.768 4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.166 3.665 5.271 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.572 4.596 3.810 1.00 0.00 H new