USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 Set 1.1: A 15 CYS SG : rot 173:sc= -0.933 USER MOD Set 1.2: A 18 CYS SG : rot -109:sc= -0.459 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.32! K(o=-15!,f=-17) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -9.17! C(o=-15!,f=-15!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -44:sc= 0.968 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -150:sc= -1.06 USER MOD Single : A 29 SER OG : rot 79:sc= 1.15 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.77 F(o=-3.6!,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.245 -4.976 -4.275 1.00 0.00 N ATOM 134 CA PHE A 13 -5.527 -4.422 -5.417 1.00 0.00 C ATOM 135 C PHE A 13 -4.043 -4.264 -5.102 1.00 0.00 C ATOM 136 O PHE A 13 -3.673 -3.740 -4.052 1.00 0.00 O ATOM 137 CB PHE A 13 -6.122 -3.069 -5.814 1.00 0.00 C ATOM 138 CG PHE A 13 -7.543 -3.157 -6.293 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.561 -3.513 -5.423 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.861 -2.882 -7.613 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.869 -3.595 -5.862 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.167 -2.961 -8.058 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.173 -3.318 -7.181 1.00 0.00 C ATOM 0 HA PHE A 13 -5.632 -5.116 -6.251 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.076 -2.396 -4.958 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.509 -2.628 -6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.330 -3.729 -4.390 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.079 -2.602 -8.303 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.653 -3.875 -5.174 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.401 -2.744 -9.090 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.195 -3.380 -7.526 1.00 0.00 H new ATOM 153 N GLU A 14 -3.197 -4.723 -6.020 1.00 0.00 N ATOM 154 CA GLU A 14 -1.753 -4.634 -5.839 1.00 0.00 C ATOM 155 C GLU A 14 -1.175 -3.469 -6.637 1.00 0.00 C ATOM 156 O GLU A 14 -1.575 -3.222 -7.775 1.00 0.00 O ATOM 157 CB GLU A 14 -1.082 -5.941 -6.266 1.00 0.00 C ATOM 158 CG GLU A 14 0.423 -5.825 -6.439 1.00 0.00 C ATOM 159 CD GLU A 14 0.819 -5.431 -7.849 1.00 0.00 C ATOM 160 OE1 GLU A 14 -0.039 -5.514 -8.752 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.988 -5.039 -8.048 1.00 0.00 O ATOM 0 H GLU A 14 -3.487 -5.160 -6.895 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.555 -4.461 -4.781 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.296 -6.709 -5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.522 -6.276 -7.205 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.810 -5.086 -5.737 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.888 -6.778 -6.188 1.00 0.00 H new ATOM 168 N CYS A 15 -0.232 -2.755 -6.032 1.00 0.00 N ATOM 169 CA CYS A 15 0.401 -1.615 -6.683 1.00 0.00 C ATOM 170 C CYS A 15 1.440 -2.078 -7.700 1.00 0.00 C ATOM 171 O CYS A 15 2.466 -2.655 -7.339 1.00 0.00 O ATOM 172 CB CYS A 15 1.060 -0.707 -5.643 1.00 0.00 C ATOM 173 SG CYS A 15 1.726 0.845 -6.325 1.00 0.00 S ATOM 0 H CYS A 15 0.111 -2.946 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.372 -1.054 -7.208 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.329 -0.468 -4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.868 -1.255 -5.158 1.00 0.00 H new ATOM 0 HG CYS A 15 2.127 1.609 -5.353 1.00 0.00 H new ATOM 178 N THR A 16 1.168 -1.821 -8.976 1.00 0.00 N ATOM 179 CA THR A 16 2.077 -2.211 -10.046 1.00 0.00 C ATOM 180 C THR A 16 3.433 -1.532 -9.890 1.00 0.00 C ATOM 181 O THR A 16 4.417 -1.945 -10.502 1.00 0.00 O ATOM 182 CB THR A 16 1.498 -1.863 -11.430 1.00 0.00 C ATOM 183 OG1 THR A 16 0.095 -2.148 -11.460 1.00 0.00 O ATOM 184 CG2 THR A 16 2.203 -2.650 -12.525 1.00 0.00 C ATOM 0 H THR A 16 0.324 -1.344 -9.293 1.00 0.00 H new ATOM 0 HA THR A 16 2.204 -3.291 -9.975 1.00 0.00 H new ATOM 0 HB THR A 16 1.657 -0.799 -11.608 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.266 -1.922 -12.343 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.777 -2.388 -13.493 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.266 -2.410 -12.519 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.071 -3.717 -12.348 1.00 0.00 H new ATOM 192 N GLU A 17 3.476 -0.489 -9.067 1.00 0.00 N ATOM 193 CA GLU A 17 4.713 0.247 -8.832 1.00 0.00 C ATOM 194 C GLU A 17 5.628 -0.517 -7.879 1.00 0.00 C ATOM 195 O GLU A 17 6.697 -0.987 -8.269 1.00 0.00 O ATOM 196 CB GLU A 17 4.408 1.633 -8.261 1.00 0.00 C ATOM 197 CG GLU A 17 3.352 2.395 -9.045 1.00 0.00 C ATOM 198 CD GLU A 17 3.895 2.992 -10.328 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.656 2.296 -11.032 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.559 4.157 -10.628 1.00 0.00 O ATOM 0 H GLU A 17 2.670 -0.135 -8.552 1.00 0.00 H new ATOM 0 HA GLU A 17 5.225 0.360 -9.788 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.075 1.526 -7.228 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.327 2.219 -8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.526 1.724 -9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.946 3.192 -8.421 1.00 0.00 H new ATOM 207 N CYS A 18 5.200 -0.637 -6.626 1.00 0.00 N ATOM 208 CA CYS A 18 5.979 -1.342 -5.616 1.00 0.00 C ATOM 209 C CYS A 18 5.484 -2.776 -5.450 1.00 0.00 C ATOM 210 O CYS A 18 6.278 -3.711 -5.355 1.00 0.00 O ATOM 211 CB CYS A 18 5.901 -0.606 -4.276 1.00 0.00 C ATOM 212 SG CYS A 18 4.217 -0.481 -3.593 1.00 0.00 S ATOM 0 H CYS A 18 4.317 -0.255 -6.287 1.00 0.00 H new ATOM 0 HA CYS A 18 7.017 -1.370 -5.948 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.537 -1.119 -3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.306 0.398 -4.401 1.00 0.00 H new ATOM 0 HG CYS A 18 3.807 0.750 -3.671 1.00 0.00 H new ATOM 217 N GLY A 19 4.165 -2.940 -5.416 1.00 0.00 N ATOM 218 CA GLY A 19 3.586 -4.262 -5.262 1.00 0.00 C ATOM 219 C GLY A 19 2.823 -4.413 -3.961 1.00 0.00 C ATOM 220 O GLY A 19 2.623 -5.526 -3.475 1.00 0.00 O ATOM 0 H GLY A 19 3.487 -2.181 -5.492 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.916 -4.461 -6.098 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.378 -5.009 -5.304 1.00 0.00 H new ATOM 224 N LYS A 20 2.396 -3.290 -3.394 1.00 0.00 N ATOM 225 CA LYS A 20 1.650 -3.300 -2.141 1.00 0.00 C ATOM 226 C LYS A 20 0.203 -3.724 -2.373 1.00 0.00 C ATOM 227 O LYS A 20 -0.467 -3.214 -3.270 1.00 0.00 O ATOM 228 CB LYS A 20 1.689 -1.916 -1.489 1.00 0.00 C ATOM 229 CG LYS A 20 1.248 -1.916 -0.036 1.00 0.00 C ATOM 230 CD LYS A 20 1.727 -0.671 0.692 1.00 0.00 C ATOM 231 CE LYS A 20 0.965 -0.458 1.991 1.00 0.00 C ATOM 232 NZ LYS A 20 1.521 -1.280 3.102 1.00 0.00 N ATOM 0 H LYS A 20 2.554 -2.360 -3.783 1.00 0.00 H new ATOM 0 HA LYS A 20 2.119 -4.022 -1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.703 -1.522 -1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.049 -1.239 -2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.161 -1.973 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.637 -2.803 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.793 -0.759 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.601 0.199 0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.003 0.596 2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.085 -0.711 1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.974 -1.106 3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.462 -2.288 2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.515 -1.021 3.262 1.00 0.00 H new ATOM 246 N ALA A 21 -0.273 -4.658 -1.556 1.00 0.00 N ATOM 247 CA ALA A 21 -1.641 -5.147 -1.670 1.00 0.00 C ATOM 248 C ALA A 21 -2.570 -4.409 -0.711 1.00 0.00 C ATOM 249 O ALA A 21 -2.391 -4.463 0.506 1.00 0.00 O ATOM 250 CB ALA A 21 -1.690 -6.645 -1.407 1.00 0.00 C ATOM 0 H ALA A 21 0.269 -5.091 -0.808 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.985 -4.956 -2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.718 -6.997 -1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.065 -7.163 -2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.322 -6.850 -0.402 1.00 0.00 H new ATOM 256 N PHE A 22 -3.560 -3.720 -1.267 1.00 0.00 N ATOM 257 CA PHE A 22 -4.516 -2.969 -0.460 1.00 0.00 C ATOM 258 C PHE A 22 -5.891 -3.629 -0.492 1.00 0.00 C ATOM 259 O PHE A 22 -6.250 -4.298 -1.462 1.00 0.00 O ATOM 260 CB PHE A 22 -4.618 -1.527 -0.963 1.00 0.00 C ATOM 261 CG PHE A 22 -3.306 -0.797 -0.961 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.429 -0.918 -2.027 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.949 0.010 0.107 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.220 -0.248 -2.027 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.741 0.683 0.113 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.877 0.555 -0.956 1.00 0.00 C ATOM 0 H PHE A 22 -3.722 -3.666 -2.273 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.159 -2.963 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.020 -1.532 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.328 -0.983 -0.340 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.693 -1.543 -2.867 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.622 0.115 0.945 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.544 -0.352 -2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.474 1.308 0.953 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.066 1.082 -0.955 1.00 0.00 H new ATOM 276 N THR A 23 -6.658 -3.438 0.577 1.00 0.00 N ATOM 277 CA THR A 23 -7.993 -4.015 0.674 1.00 0.00 C ATOM 278 C THR A 23 -9.055 -3.025 0.210 1.00 0.00 C ATOM 279 O THR A 23 -10.252 -3.271 0.355 1.00 0.00 O ATOM 280 CB THR A 23 -8.311 -4.454 2.115 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.598 -5.080 2.163 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.285 -3.264 3.062 1.00 0.00 C ATOM 0 H THR A 23 -6.377 -2.888 1.388 1.00 0.00 H new ATOM 0 HA THR A 23 -8.007 -4.890 0.024 1.00 0.00 H new ATOM 0 HB THR A 23 -7.549 -5.166 2.431 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.235 -4.561 1.629 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.513 -3.599 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.296 -2.807 3.045 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.028 -2.532 2.747 1.00 0.00 H new ATOM 290 N ARG A 24 -8.609 -1.904 -0.349 1.00 0.00 N ATOM 291 CA ARG A 24 -9.522 -0.876 -0.834 1.00 0.00 C ATOM 292 C ARG A 24 -9.012 -0.265 -2.135 1.00 0.00 C ATOM 293 O ARG A 24 -7.861 0.164 -2.223 1.00 0.00 O ATOM 294 CB ARG A 24 -9.699 0.218 0.221 1.00 0.00 C ATOM 295 CG ARG A 24 -10.758 -0.106 1.263 1.00 0.00 C ATOM 296 CD ARG A 24 -10.959 1.050 2.230 1.00 0.00 C ATOM 297 NE ARG A 24 -11.984 1.981 1.765 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.650 2.802 2.569 1.00 0.00 C ATOM 299 NH1 ARG A 24 -12.400 2.807 3.871 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.569 3.620 2.071 1.00 0.00 N ATOM 0 H ARG A 24 -7.621 -1.685 -0.477 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.487 -1.345 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.746 0.384 0.723 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.964 1.151 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.701 -0.335 0.766 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.465 -0.998 1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.241 0.660 3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.017 1.583 2.359 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.200 2.002 0.768 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.695 2.179 4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.913 3.438 4.486 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.764 3.619 1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.080 4.250 2.689 1.00 0.00 H new ATOM 314 N LYS A 25 -9.875 -0.230 -3.145 1.00 0.00 N ATOM 315 CA LYS A 25 -9.513 0.329 -4.442 1.00 0.00 C ATOM 316 C LYS A 25 -9.167 1.809 -4.320 1.00 0.00 C ATOM 317 O LYS A 25 -8.213 2.286 -4.934 1.00 0.00 O ATOM 318 CB LYS A 25 -10.660 0.143 -5.438 1.00 0.00 C ATOM 319 CG LYS A 25 -10.279 0.468 -6.872 1.00 0.00 C ATOM 320 CD LYS A 25 -11.507 0.643 -7.749 1.00 0.00 C ATOM 321 CE LYS A 25 -11.126 0.867 -9.204 1.00 0.00 C ATOM 322 NZ LYS A 25 -12.226 0.485 -10.132 1.00 0.00 N ATOM 0 H LYS A 25 -10.831 -0.582 -3.090 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.634 -0.202 -4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.009 -0.888 -5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.495 0.777 -5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.683 1.380 -6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.655 -0.330 -7.273 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.141 -0.240 -7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.093 1.489 -7.391 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.872 1.916 -9.355 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.234 0.286 -9.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.926 0.653 -11.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.452 -0.522 -10.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.069 1.057 -9.925 1.00 0.00 H new ATOM 336 N SER A 26 -9.947 2.531 -3.521 1.00 0.00 N ATOM 337 CA SER A 26 -9.724 3.958 -3.320 1.00 0.00 C ATOM 338 C SER A 26 -8.445 4.201 -2.526 1.00 0.00 C ATOM 339 O SER A 26 -7.667 5.104 -2.838 1.00 0.00 O ATOM 340 CB SER A 26 -10.916 4.584 -2.594 1.00 0.00 C ATOM 341 OG SER A 26 -11.950 4.918 -3.503 1.00 0.00 O ATOM 0 H SER A 26 -10.739 2.151 -3.002 1.00 0.00 H new ATOM 0 HA SER A 26 -9.617 4.426 -4.299 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.296 3.888 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.593 5.479 -2.062 1.00 0.00 H new ATOM 0 HG SER A 26 -12.701 5.315 -3.013 1.00 0.00 H new ATOM 347 N THR A 27 -8.231 3.388 -1.496 1.00 0.00 N ATOM 348 CA THR A 27 -7.048 3.514 -0.655 1.00 0.00 C ATOM 349 C THR A 27 -5.772 3.439 -1.486 1.00 0.00 C ATOM 350 O THR A 27 -4.886 4.285 -1.359 1.00 0.00 O ATOM 351 CB THR A 27 -7.008 2.417 0.427 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.147 2.535 1.287 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.732 2.516 1.250 1.00 0.00 C ATOM 0 H THR A 27 -8.863 2.635 -1.224 1.00 0.00 H new ATOM 0 HA THR A 27 -7.107 4.489 -0.171 1.00 0.00 H new ATOM 0 HB THR A 27 -7.028 1.447 -0.069 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.915 2.212 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.726 1.732 2.007 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.868 2.397 0.597 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.687 3.490 1.736 1.00 0.00 H new ATOM 361 N LEU A 28 -5.685 2.422 -2.337 1.00 0.00 N ATOM 362 CA LEU A 28 -4.517 2.237 -3.191 1.00 0.00 C ATOM 363 C LEU A 28 -4.324 3.434 -4.116 1.00 0.00 C ATOM 364 O LEU A 28 -3.236 4.005 -4.191 1.00 0.00 O ATOM 365 CB LEU A 28 -4.662 0.958 -4.016 1.00 0.00 C ATOM 366 CG LEU A 28 -3.802 0.872 -5.278 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.326 0.814 -4.916 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.197 -0.339 -6.111 1.00 0.00 C ATOM 0 H LEU A 28 -6.409 1.713 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.639 2.151 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.421 0.108 -3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.708 0.853 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.974 1.769 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.730 0.753 -5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.052 1.712 -4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.137 -0.065 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.575 -0.384 -7.005 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.055 -1.246 -5.524 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.244 -0.255 -6.402 1.00 0.00 H new ATOM 380 N SER A 29 -5.388 3.811 -4.818 1.00 0.00 N ATOM 381 CA SER A 29 -5.336 4.939 -5.740 1.00 0.00 C ATOM 382 C SER A 29 -4.572 6.108 -5.125 1.00 0.00 C ATOM 383 O SER A 29 -3.832 6.811 -5.813 1.00 0.00 O ATOM 384 CB SER A 29 -6.750 5.382 -6.119 1.00 0.00 C ATOM 385 OG SER A 29 -7.496 4.302 -6.654 1.00 0.00 O ATOM 0 H SER A 29 -6.297 3.351 -4.766 1.00 0.00 H new ATOM 0 HA SER A 29 -4.811 4.617 -6.640 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.258 5.779 -5.240 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.698 6.190 -6.849 1.00 0.00 H new ATOM 0 HG SER A 29 -7.822 3.736 -5.923 1.00 0.00 H new ATOM 391 N MET A 30 -4.759 6.310 -3.825 1.00 0.00 N ATOM 392 CA MET A 30 -4.088 7.393 -3.116 1.00 0.00 C ATOM 393 C MET A 30 -2.610 7.075 -2.911 1.00 0.00 C ATOM 394 O MET A 30 -1.766 7.972 -2.911 1.00 0.00 O ATOM 395 CB MET A 30 -4.760 7.640 -1.764 1.00 0.00 C ATOM 396 CG MET A 30 -6.158 8.226 -1.879 1.00 0.00 C ATOM 397 SD MET A 30 -6.646 9.153 -0.411 1.00 0.00 S ATOM 398 CE MET A 30 -7.751 7.984 0.376 1.00 0.00 C ATOM 0 H MET A 30 -5.369 5.738 -3.241 1.00 0.00 H new ATOM 0 HA MET A 30 -4.167 8.295 -3.723 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.813 6.699 -1.216 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.139 8.316 -1.177 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.203 8.881 -2.749 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.872 7.421 -2.049 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.137 8.414 1.301 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.581 7.760 -0.294 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.209 7.066 0.601 1.00 0.00 H new ATOM 408 N HIS A 31 -2.304 5.793 -2.736 1.00 0.00 N ATOM 409 CA HIS A 31 -0.927 5.358 -2.530 1.00 0.00 C ATOM 410 C HIS A 31 -0.137 5.421 -3.834 1.00 0.00 C ATOM 411 O HIS A 31 1.020 5.840 -3.849 1.00 0.00 O ATOM 412 CB HIS A 31 -0.898 3.935 -1.971 1.00 0.00 C ATOM 413 CG HIS A 31 0.360 3.190 -2.294 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.503 3.275 -1.526 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.652 2.341 -3.307 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.443 2.513 -2.054 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.953 1.934 -3.135 1.00 0.00 N ATOM 0 H HIS A 31 -2.990 5.038 -2.733 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.462 6.032 -1.811 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.018 3.976 -0.888 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.750 3.381 -2.365 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.606 3.839 -0.682 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.014 2.040 -4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.443 2.385 -1.667 1.00 0.00 H new ATOM 425 N GLN A 32 -0.770 5.001 -4.925 1.00 0.00 N ATOM 426 CA GLN A 32 -0.124 5.009 -6.232 1.00 0.00 C ATOM 427 C GLN A 32 0.393 6.402 -6.576 1.00 0.00 C ATOM 428 O GLN A 32 1.237 6.563 -7.458 1.00 0.00 O ATOM 429 CB GLN A 32 -1.101 4.535 -7.310 1.00 0.00 C ATOM 430 CG GLN A 32 -1.638 3.133 -7.070 1.00 0.00 C ATOM 431 CD GLN A 32 -2.579 2.673 -8.165 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.837 1.372 -8.217 1.00 0.00 O flip ATOM 433 NE2 GLN A 32 -3.070 3.479 -8.957 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.728 4.651 -4.930 1.00 0.00 H new ATOM 0 HA GLN A 32 0.724 4.326 -6.194 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.938 5.232 -7.362 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.602 4.563 -8.279 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.803 2.436 -6.997 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.160 3.107 -6.113 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.844 4.471 -8.881 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.702 3.154 -9.689 1.00 0.00 H new ATOM 442 N LYS A 33 -0.119 7.407 -5.873 1.00 0.00 N ATOM 443 CA LYS A 33 0.291 8.788 -6.102 1.00 0.00 C ATOM 444 C LYS A 33 1.736 9.006 -5.664 1.00 0.00 C ATOM 445 O LYS A 33 2.352 10.016 -6.006 1.00 0.00 O ATOM 446 CB LYS A 33 -0.632 9.747 -5.348 1.00 0.00 C ATOM 447 CG LYS A 33 -2.012 9.878 -5.970 1.00 0.00 C ATOM 448 CD LYS A 33 -2.708 11.151 -5.520 1.00 0.00 C ATOM 449 CE LYS A 33 -3.327 10.990 -4.140 1.00 0.00 C ATOM 450 NZ LYS A 33 -3.391 12.283 -3.405 1.00 0.00 N ATOM 0 H LYS A 33 -0.819 7.291 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 33 0.219 8.990 -7.171 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.738 9.403 -4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.165 10.731 -5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.924 9.875 -7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.619 9.015 -5.697 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.992 11.973 -5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.483 11.417 -6.239 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.332 10.579 -4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.744 10.273 -3.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.819 12.130 -2.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.430 12.664 -3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.968 12.960 -3.943 1.00 0.00 H new ATOM 464 N ILE A 34 2.270 8.054 -4.906 1.00 0.00 N ATOM 465 CA ILE A 34 3.643 8.142 -4.424 1.00 0.00 C ATOM 466 C ILE A 34 4.631 7.691 -5.494 1.00 0.00 C ATOM 467 O ILE A 34 5.841 7.874 -5.354 1.00 0.00 O ATOM 468 CB ILE A 34 3.850 7.290 -3.158 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.032 5.818 -3.532 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.675 7.460 -2.207 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.212 4.909 -2.336 1.00 0.00 C ATOM 0 H ILE A 34 1.773 7.213 -4.613 1.00 0.00 H new ATOM 0 HA ILE A 34 3.826 9.189 -4.182 1.00 0.00 H new ATOM 0 HB ILE A 34 4.753 7.631 -2.652 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.165 5.487 -4.103 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.899 5.722 -4.185 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.836 6.852 -1.317 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.588 8.508 -1.919 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.757 7.143 -2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.335 3.881 -2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.096 5.215 -1.776 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.334 4.976 -1.693 1.00 0.00 H new ATOM 483 N HIS A 35 4.108 7.102 -6.565 1.00 0.00 N ATOM 484 CA HIS A 35 4.945 6.627 -7.661 1.00 0.00 C ATOM 485 C HIS A 35 4.815 7.539 -8.878 1.00 0.00 C ATOM 486 O HIS A 35 5.693 7.569 -9.742 1.00 0.00 O ATOM 487 CB HIS A 35 4.563 5.196 -8.039 1.00 0.00 C ATOM 488 CG HIS A 35 4.701 4.221 -6.910 1.00 0.00 C ATOM 489 ND1 HIS A 35 5.921 3.794 -6.429 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.763 3.591 -6.165 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.727 2.942 -5.438 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.426 2.802 -5.257 1.00 0.00 N ATOM 0 H HIS A 35 3.109 6.942 -6.697 1.00 0.00 H new ATOM 0 HA HIS A 35 5.982 6.642 -7.326 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.532 5.185 -8.393 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.189 4.869 -8.869 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.831 4.090 -6.783 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.692 3.690 -6.266 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.501 2.445 -4.872 1.00 0.00 H new