USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=6 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 -177:sc= -0.491 (180deg=-0.528) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 101:sc= 0.0249 USER MOD Single : A 20 LYS NZ :NH3+ -135:sc= 0.0214 (180deg=0) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -2.49 F(o=-4.3!,f=-2.5) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -140:sc= 1.78! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -5.666 -3.834 -3.862 1.00 0.00 N ATOM 109 CA PRO A 9 -6.961 -4.134 -4.450 1.00 0.00 C ATOM 110 C PRO A 9 -8.037 -3.185 -3.918 1.00 0.00 C ATOM 111 O PRO A 9 -7.724 -2.161 -3.314 1.00 0.00 O ATOM 112 CB PRO A 9 -7.225 -5.589 -4.098 1.00 0.00 C ATOM 113 CG PRO A 9 -6.296 -5.914 -2.941 1.00 0.00 C ATOM 114 CD PRO A 9 -5.264 -4.801 -2.845 1.00 0.00 C ATOM 0 HA PRO A 9 -6.976 -3.991 -5.530 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.267 -5.739 -3.816 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.029 -6.239 -4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.858 -5.994 -2.011 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.807 -6.875 -3.102 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.257 -4.352 -1.852 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.258 -5.177 -3.031 1.00 0.00 H new ATOM 122 N LYS A 10 -9.285 -3.560 -4.162 1.00 0.00 N ATOM 123 CA LYS A 10 -10.409 -2.756 -3.715 1.00 0.00 C ATOM 124 C LYS A 10 -10.343 -2.595 -2.195 1.00 0.00 C ATOM 125 O LYS A 10 -10.568 -1.504 -1.673 1.00 0.00 O ATOM 126 CB LYS A 10 -11.727 -3.353 -4.214 1.00 0.00 C ATOM 127 CG LYS A 10 -12.005 -4.701 -3.547 1.00 0.00 C ATOM 128 CD LYS A 10 -13.362 -5.259 -3.983 1.00 0.00 C ATOM 129 CE LYS A 10 -13.744 -6.483 -3.149 1.00 0.00 C ATOM 130 NZ LYS A 10 -14.031 -7.639 -4.028 1.00 0.00 N ATOM 0 H LYS A 10 -9.542 -4.410 -4.664 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.356 -1.755 -4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -12.545 -2.664 -4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.686 -3.480 -5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.217 -5.408 -3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.986 -4.585 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.127 -4.489 -3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.326 -5.530 -5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.933 -6.732 -2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.618 -6.256 -2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.289 -8.462 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.819 -7.404 -4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.187 -7.864 -4.592 1.00 0.00 H new ATOM 144 N ARG A 11 -10.034 -3.697 -1.528 1.00 0.00 N ATOM 145 CA ARG A 11 -9.936 -3.692 -0.079 1.00 0.00 C ATOM 146 C ARG A 11 -9.049 -2.536 0.389 1.00 0.00 C ATOM 147 O ARG A 11 -9.291 -1.952 1.444 1.00 0.00 O ATOM 148 CB ARG A 11 -9.358 -5.011 0.439 1.00 0.00 C ATOM 149 CG ARG A 11 -9.438 -5.083 1.965 1.00 0.00 C ATOM 150 CD ARG A 11 -8.738 -6.337 2.492 1.00 0.00 C ATOM 151 NE ARG A 11 -7.385 -6.447 1.903 1.00 0.00 N ATOM 152 CZ ARG A 11 -6.638 -7.559 1.939 1.00 0.00 C ATOM 153 NH1 ARG A 11 -7.108 -8.663 2.536 1.00 0.00 N ATOM 154 NH2 ARG A 11 -5.421 -7.568 1.378 1.00 0.00 N ATOM 0 H ARG A 11 -9.848 -4.600 -1.965 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.942 -3.568 0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.904 -5.848 0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.320 -5.107 0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.978 -4.196 2.399 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.482 -5.086 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.668 -6.295 3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.324 -7.222 2.245 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.997 -5.625 1.441 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.034 -8.657 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.539 -9.509 2.563 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.063 -6.728 0.923 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.853 -8.415 1.406 1.00 0.00 H new ATOM 168 N PHE A 12 -8.041 -2.241 -0.418 1.00 0.00 N ATOM 169 CA PHE A 12 -7.117 -1.166 -0.100 1.00 0.00 C ATOM 170 C PHE A 12 -7.276 0.001 -1.077 1.00 0.00 C ATOM 171 O PHE A 12 -7.970 -0.120 -2.086 1.00 0.00 O ATOM 172 CB PHE A 12 -5.704 -1.737 -0.232 1.00 0.00 C ATOM 173 CG PHE A 12 -5.122 -2.267 1.080 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.021 -1.446 2.160 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.707 -3.559 1.167 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.481 -1.938 3.377 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.167 -4.051 2.384 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.066 -3.231 3.464 1.00 0.00 C ATOM 0 H PHE A 12 -7.844 -2.728 -1.292 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.313 -0.793 0.905 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.716 -2.544 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.045 -0.962 -0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.352 -0.420 2.091 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.788 -4.211 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.399 -1.286 4.234 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.836 -5.077 2.452 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.657 -3.606 4.390 1.00 0.00 H new ATOM 188 N MET A 13 -6.622 1.104 -0.744 1.00 0.00 N ATOM 189 CA MET A 13 -6.682 2.291 -1.579 1.00 0.00 C ATOM 190 C MET A 13 -6.070 3.496 -0.864 1.00 0.00 C ATOM 191 O MET A 13 -5.508 4.384 -1.505 1.00 0.00 O ATOM 192 CB MET A 13 -8.140 2.593 -1.933 1.00 0.00 C ATOM 193 CG MET A 13 -9.045 2.438 -0.709 1.00 0.00 C ATOM 194 SD MET A 13 -9.062 3.953 0.234 1.00 0.00 S ATOM 195 CE MET A 13 -9.580 3.324 1.822 1.00 0.00 C ATOM 0 H MET A 13 -6.048 1.200 0.093 1.00 0.00 H new ATOM 0 HA MET A 13 -6.110 2.103 -2.487 1.00 0.00 H new ATOM 0 HB2 MET A 13 -8.221 3.608 -2.323 1.00 0.00 H new ATOM 0 HB3 MET A 13 -8.473 1.920 -2.723 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.057 2.185 -1.025 1.00 0.00 H new ATOM 0 HG3 MET A 13 -8.691 1.616 -0.086 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.695 4.152 2.522 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.533 2.805 1.715 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.830 2.630 2.201 1.00 0.00 H new ATOM 205 N ARG A 14 -6.198 3.490 0.455 1.00 0.00 N ATOM 206 CA ARG A 14 -5.664 4.571 1.264 1.00 0.00 C ATOM 207 C ARG A 14 -4.992 4.013 2.521 1.00 0.00 C ATOM 208 O ARG A 14 -3.833 4.318 2.797 1.00 0.00 O ATOM 209 CB ARG A 14 -6.767 5.548 1.676 1.00 0.00 C ATOM 210 CG ARG A 14 -7.257 6.360 0.475 1.00 0.00 C ATOM 211 CD ARG A 14 -6.347 7.563 0.219 1.00 0.00 C ATOM 212 NE ARG A 14 -7.144 8.701 -0.289 1.00 0.00 N ATOM 213 CZ ARG A 14 -6.707 9.967 -0.328 1.00 0.00 C ATOM 214 NH1 ARG A 14 -5.476 10.264 0.112 1.00 0.00 N ATOM 215 NH2 ARG A 14 -7.500 10.936 -0.806 1.00 0.00 N ATOM 0 H ARG A 14 -6.664 2.753 0.983 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.929 5.103 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.601 4.998 2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.392 6.222 2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.285 5.725 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.276 6.702 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.838 7.847 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.575 7.298 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.086 8.510 -0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.873 9.526 0.476 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.143 11.228 0.083 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.437 10.710 -1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.167 11.900 -0.835 1.00 0.00 H new ATOM 229 N SER A 15 -5.749 3.205 3.248 1.00 0.00 N ATOM 230 CA SER A 15 -5.241 2.601 4.468 1.00 0.00 C ATOM 231 C SER A 15 -3.887 1.941 4.201 1.00 0.00 C ATOM 232 O SER A 15 -3.098 1.740 5.123 1.00 0.00 O ATOM 233 CB SER A 15 -6.230 1.576 5.028 1.00 0.00 C ATOM 234 OG SER A 15 -7.348 2.199 5.654 1.00 0.00 O ATOM 0 H SER A 15 -6.710 2.954 3.016 1.00 0.00 H new ATOM 0 HA SER A 15 -5.114 3.388 5.212 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.579 0.931 4.222 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.720 0.937 5.749 1.00 0.00 H new ATOM 0 HG SER A 15 -7.956 1.511 5.997 1.00 0.00 H new ATOM 240 N ASP A 16 -3.659 1.623 2.936 1.00 0.00 N ATOM 241 CA ASP A 16 -2.413 0.990 2.536 1.00 0.00 C ATOM 242 C ASP A 16 -1.419 2.065 2.094 1.00 0.00 C ATOM 243 O ASP A 16 -0.208 1.883 2.213 1.00 0.00 O ATOM 244 CB ASP A 16 -2.632 0.037 1.359 1.00 0.00 C ATOM 245 CG ASP A 16 -2.318 -1.432 1.650 1.00 0.00 C ATOM 246 OD1 ASP A 16 -1.857 -1.701 2.780 1.00 0.00 O ATOM 247 OD2 ASP A 16 -2.545 -2.253 0.735 1.00 0.00 O ATOM 0 H ASP A 16 -4.316 1.792 2.174 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.031 0.429 3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.670 0.114 1.037 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.014 0.367 0.524 1.00 0.00 H new ATOM 252 N ALA A 17 -1.966 3.163 1.594 1.00 0.00 N ATOM 253 CA ALA A 17 -1.142 4.268 1.134 1.00 0.00 C ATOM 254 C ALA A 17 -0.777 5.156 2.324 1.00 0.00 C ATOM 255 O ALA A 17 -0.942 6.374 2.269 1.00 0.00 O ATOM 256 CB ALA A 17 -1.884 5.037 0.039 1.00 0.00 C ATOM 0 H ALA A 17 -2.971 3.311 1.497 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.212 3.899 0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.266 5.866 -0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.094 4.369 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.821 5.425 0.438 1.00 0.00 H new ATOM 262 N LEU A 18 -0.287 4.512 3.374 1.00 0.00 N ATOM 263 CA LEU A 18 0.103 5.229 4.576 1.00 0.00 C ATOM 264 C LEU A 18 0.654 4.235 5.601 1.00 0.00 C ATOM 265 O LEU A 18 1.604 4.542 6.320 1.00 0.00 O ATOM 266 CB LEU A 18 -1.063 6.070 5.101 1.00 0.00 C ATOM 267 CG LEU A 18 -1.831 5.485 6.288 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.475 4.147 5.918 1.00 0.00 C ATOM 269 CD2 LEU A 18 -0.931 5.366 7.519 1.00 0.00 C ATOM 0 H LEU A 18 -0.151 3.502 3.417 1.00 0.00 H new ATOM 0 HA LEU A 18 0.902 5.937 4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.679 7.048 5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.765 6.232 4.283 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.638 6.172 6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.015 3.753 6.779 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.169 4.294 5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.700 3.440 5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.502 4.948 8.348 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.089 4.713 7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.560 6.353 7.795 1.00 0.00 H new ATOM 281 N SER A 19 0.036 3.064 5.634 1.00 0.00 N ATOM 282 CA SER A 19 0.453 2.023 6.558 1.00 0.00 C ATOM 283 C SER A 19 1.908 1.636 6.288 1.00 0.00 C ATOM 284 O SER A 19 2.544 0.984 7.114 1.00 0.00 O ATOM 285 CB SER A 19 -0.452 0.795 6.449 1.00 0.00 C ATOM 286 OG SER A 19 -1.409 0.741 7.503 1.00 0.00 O ATOM 0 H SER A 19 -0.751 2.813 5.035 1.00 0.00 H new ATOM 0 HA SER A 19 0.370 2.413 7.573 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.970 0.810 5.490 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.158 -0.108 6.467 1.00 0.00 H new ATOM 0 HG SER A 19 -2.276 1.059 7.174 1.00 0.00 H new ATOM 292 N LYS A 20 2.393 2.054 5.128 1.00 0.00 N ATOM 293 CA LYS A 20 3.761 1.759 4.738 1.00 0.00 C ATOM 294 C LYS A 20 4.716 2.663 5.521 1.00 0.00 C ATOM 295 O LYS A 20 5.898 2.353 5.658 1.00 0.00 O ATOM 296 CB LYS A 20 3.921 1.863 3.220 1.00 0.00 C ATOM 297 CG LYS A 20 2.624 1.479 2.505 1.00 0.00 C ATOM 298 CD LYS A 20 1.980 0.254 3.157 1.00 0.00 C ATOM 299 CE LYS A 20 1.457 -0.719 2.099 1.00 0.00 C ATOM 300 NZ LYS A 20 1.351 -2.085 2.658 1.00 0.00 N ATOM 0 H LYS A 20 1.862 2.595 4.445 1.00 0.00 H new ATOM 0 HA LYS A 20 4.015 0.730 4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.202 2.881 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.729 1.210 2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.928 2.317 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.831 1.270 1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.709 -0.250 3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.160 0.570 3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.481 -0.389 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.125 -0.723 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.742 -2.769 1.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.884 -2.138 3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.352 -2.310 2.839 1.00 0.00 H new ATOM 314 N HIS A 21 4.167 3.764 6.013 1.00 0.00 N ATOM 315 CA HIS A 21 4.954 4.715 6.778 1.00 0.00 C ATOM 316 C HIS A 21 4.815 4.414 8.272 1.00 0.00 C ATOM 317 O HIS A 21 5.706 4.730 9.059 1.00 0.00 O ATOM 318 CB HIS A 21 4.565 6.152 6.424 1.00 0.00 C ATOM 319 CG HIS A 21 3.944 6.301 5.056 1.00 0.00 C ATOM 320 ND1 HIS A 21 4.091 5.553 3.925 1.00 0.00 N flip ATOM 321 CD2 HIS A 21 3.059 7.317 4.740 1.00 0.00 C flip ATOM 322 CE1 HIS A 21 3.335 6.082 2.971 1.00 0.00 C flip ATOM 323 NE2 HIS A 21 2.695 7.177 3.474 1.00 0.00 N flip ATOM 0 H HIS A 21 3.186 4.018 5.896 1.00 0.00 H new ATOM 0 HA HIS A 21 6.008 4.611 6.519 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.864 6.523 7.172 1.00 0.00 H new ATOM 0 HB3 HIS A 21 5.453 6.782 6.479 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.722 8.093 5.412 1.00 0.00 H new ATOM 0 HE1 HIS A 21 3.242 5.707 1.962 1.00 0.00 H new ATOM 0 HE2 HIS A 21 2.050 7.781 2.965 1.00 0.00 H new ATOM 332 N ILE A 22 3.689 3.806 8.617 1.00 0.00 N ATOM 333 CA ILE A 22 3.422 3.458 10.003 1.00 0.00 C ATOM 334 C ILE A 22 4.151 2.158 10.347 1.00 0.00 C ATOM 335 O ILE A 22 4.565 1.958 11.488 1.00 0.00 O ATOM 336 CB ILE A 22 1.914 3.405 10.260 1.00 0.00 C ATOM 337 CG1 ILE A 22 1.367 1.996 10.025 1.00 0.00 C ATOM 338 CG2 ILE A 22 1.178 4.453 9.423 1.00 0.00 C ATOM 339 CD1 ILE A 22 -0.121 1.921 10.371 1.00 0.00 C ATOM 0 H ILE A 22 2.952 3.546 7.962 1.00 0.00 H new ATOM 0 HA ILE A 22 3.809 4.227 10.671 1.00 0.00 H new ATOM 0 HB ILE A 22 1.737 3.648 11.308 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.516 1.713 8.983 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.922 1.281 10.632 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.108 4.394 9.625 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.542 5.447 9.683 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.359 4.266 8.365 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.485 0.909 10.195 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.264 2.181 11.420 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.676 2.620 9.745 1.00 0.00 H new ATOM 351 N LYS A 23 4.284 1.307 9.341 1.00 0.00 N ATOM 352 CA LYS A 23 4.956 0.031 9.523 1.00 0.00 C ATOM 353 C LYS A 23 6.470 0.252 9.523 1.00 0.00 C ATOM 354 O LYS A 23 7.239 -0.692 9.696 1.00 0.00 O ATOM 355 CB LYS A 23 4.481 -0.978 8.476 1.00 0.00 C ATOM 356 CG LYS A 23 3.359 -1.858 9.032 1.00 0.00 C ATOM 357 CD LYS A 23 3.810 -2.586 10.299 1.00 0.00 C ATOM 358 CE LYS A 23 2.954 -2.178 11.500 1.00 0.00 C ATOM 359 NZ LYS A 23 2.629 -3.360 12.330 1.00 0.00 N ATOM 0 H LYS A 23 3.938 1.476 8.396 1.00 0.00 H new ATOM 0 HA LYS A 23 4.697 -0.402 10.489 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.129 -0.450 7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.317 -1.603 8.163 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.486 -1.244 9.252 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.055 -2.585 8.279 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.741 -3.663 10.148 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.857 -2.359 10.500 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.487 -1.440 12.100 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.035 -1.705 11.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.048 -3.066 13.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.102 -4.051 11.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.509 -3.795 12.674 1.00 0.00 H new ATOM 373 N THR A 24 6.853 1.506 9.327 1.00 0.00 N ATOM 374 CA THR A 24 8.261 1.862 9.302 1.00 0.00 C ATOM 375 C THR A 24 8.425 3.382 9.230 1.00 0.00 C ATOM 376 O THR A 24 7.815 4.113 10.008 1.00 0.00 O ATOM 377 CB THR A 24 8.915 1.125 8.132 1.00 0.00 C ATOM 378 OG1 THR A 24 10.258 1.602 8.127 1.00 0.00 O ATOM 379 CG2 THR A 24 8.358 1.565 6.777 1.00 0.00 C ATOM 0 H THR A 24 6.213 2.287 9.184 1.00 0.00 H new ATOM 0 HA THR A 24 8.763 1.555 10.220 1.00 0.00 H new ATOM 0 HB THR A 24 8.769 0.052 8.253 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.553 1.738 7.203 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.856 1.011 5.981 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.287 1.366 6.742 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.533 2.632 6.641 1.00 0.00 H new ATOM 387 N ALA A 25 9.252 3.812 8.288 1.00 0.00 N ATOM 388 CA ALA A 25 9.503 5.231 8.104 1.00 0.00 C ATOM 389 C ALA A 25 10.717 5.415 7.190 1.00 0.00 C ATOM 390 O ALA A 25 11.729 5.980 7.603 1.00 0.00 O ATOM 391 CB ALA A 25 9.694 5.897 9.468 1.00 0.00 C ATOM 0 H ALA A 25 9.757 3.203 7.644 1.00 0.00 H new ATOM 0 HA ALA A 25 8.652 5.712 7.623 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.882 6.962 9.330 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.794 5.763 10.068 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.542 5.442 9.980 1.00 0.00 H new ATOM 397 N PHE A 26 10.576 4.927 5.966 1.00 0.00 N ATOM 398 CA PHE A 26 11.648 5.031 4.991 1.00 0.00 C ATOM 399 C PHE A 26 11.244 4.388 3.663 1.00 0.00 C ATOM 400 O PHE A 26 10.058 4.242 3.375 1.00 0.00 O ATOM 401 CB PHE A 26 12.849 4.277 5.565 1.00 0.00 C ATOM 402 CG PHE A 26 12.645 2.764 5.662 1.00 0.00 C ATOM 403 CD1 PHE A 26 11.418 2.226 5.431 1.00 0.00 C ATOM 404 CD2 PHE A 26 13.692 1.956 5.980 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.229 0.822 5.521 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.503 0.551 6.070 1.00 0.00 C ATOM 407 CZ PHE A 26 12.276 0.014 5.839 1.00 0.00 C ATOM 0 H PHE A 26 9.736 4.459 5.628 1.00 0.00 H new ATOM 0 HA PHE A 26 11.879 6.079 4.801 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.721 4.477 4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 26 13.070 4.668 6.558 1.00 0.00 H new ATOM 0 HD1 PHE A 26 10.586 2.867 5.179 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.667 2.383 6.164 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.254 0.395 5.337 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.334 -0.091 6.322 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.132 -1.054 5.908 1.00 0.00 H new ATOM 417 N ILE A 27 12.255 4.021 2.889 1.00 0.00 N ATOM 418 CA ILE A 27 12.021 3.397 1.597 1.00 0.00 C ATOM 419 C ILE A 27 12.912 2.161 1.464 1.00 0.00 C ATOM 420 O ILE A 27 14.040 2.253 0.983 1.00 0.00 O ATOM 421 CB ILE A 27 12.208 4.414 0.469 1.00 0.00 C ATOM 422 CG1 ILE A 27 13.678 4.813 0.328 1.00 0.00 C ATOM 423 CG2 ILE A 27 11.301 5.630 0.671 1.00 0.00 C ATOM 424 CD1 ILE A 27 14.269 4.277 -0.977 1.00 0.00 C ATOM 0 H ILE A 27 13.238 4.144 3.132 1.00 0.00 H new ATOM 0 HA ILE A 27 10.989 3.056 1.520 1.00 0.00 H new ATOM 0 HB ILE A 27 11.911 3.943 -0.468 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.768 5.899 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.246 4.427 1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.454 6.337 -0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.259 5.309 0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.543 6.111 1.619 1.00 0.00 H new ATOM 0 HD11 ILE A 27 15.315 4.575 -1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 27 14.200 3.189 -0.988 1.00 0.00 H new ATOM 0 HD13 ILE A 27 13.714 4.684 -1.822 1.00 0.00 H new ATOM 436 N VAL A 28 12.371 1.032 1.899 1.00 0.00 N ATOM 437 CA VAL A 28 13.103 -0.222 1.835 1.00 0.00 C ATOM 438 C VAL A 28 12.128 -1.387 2.018 1.00 0.00 C ATOM 439 O VAL A 28 12.160 -2.353 1.258 1.00 0.00 O ATOM 440 CB VAL A 28 14.234 -0.221 2.865 1.00 0.00 C ATOM 441 CG1 VAL A 28 14.618 -1.649 3.259 1.00 0.00 C ATOM 442 CG2 VAL A 28 15.449 0.550 2.346 1.00 0.00 C ATOM 0 H VAL A 28 11.435 0.960 2.297 1.00 0.00 H new ATOM 0 HA VAL A 28 13.572 -0.341 0.858 1.00 0.00 H new ATOM 0 HB VAL A 28 13.872 0.288 3.759 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.424 -1.620 3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.753 -2.152 3.691 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.951 -2.193 2.375 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.238 0.535 3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 28 15.812 0.084 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.164 1.582 2.140 1.00 0.00 H new ATOM 452 N VAL A 29 11.284 -1.257 3.031 1.00 0.00 N ATOM 453 CA VAL A 29 10.302 -2.286 3.324 1.00 0.00 C ATOM 454 C VAL A 29 8.927 -1.638 3.497 1.00 0.00 C ATOM 455 O VAL A 29 7.965 -2.306 3.875 1.00 0.00 O ATOM 456 CB VAL A 29 10.740 -3.095 4.547 1.00 0.00 C ATOM 457 CG1 VAL A 29 9.807 -4.285 4.780 1.00 0.00 C ATOM 458 CG2 VAL A 29 12.192 -3.556 4.407 1.00 0.00 C ATOM 0 H VAL A 29 11.260 -0.454 3.659 1.00 0.00 H new ATOM 0 HA VAL A 29 10.228 -2.990 2.495 1.00 0.00 H new ATOM 0 HB VAL A 29 10.677 -2.445 5.419 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.141 -4.843 5.655 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.792 -3.924 4.945 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.823 -4.936 3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 29 12.479 -4.129 5.289 1.00 0.00 H new ATOM 0 HG22 VAL A 29 12.291 -4.182 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.842 -2.686 4.312 1.00 0.00 H new ATOM 468 N ALA A 30 8.877 -0.345 3.213 1.00 0.00 N ATOM 469 CA ALA A 30 7.635 0.400 3.332 1.00 0.00 C ATOM 470 C ALA A 30 6.744 0.094 2.127 1.00 0.00 C ATOM 471 O ALA A 30 5.752 -0.623 2.251 1.00 0.00 O ATOM 472 CB ALA A 30 7.946 1.892 3.464 1.00 0.00 C ATOM 0 H ALA A 30 9.677 0.206 2.901 1.00 0.00 H new ATOM 0 HA ALA A 30 7.091 0.100 4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.015 2.451 3.553 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.556 2.059 4.352 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.489 2.230 2.581 1.00 0.00 H new