USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 171:sc= 0.269 USER MOD Set 1.2: A 11 CYS SG : rot 180:sc= -0.778 USER MOD Set 1.3: A 24 HIS :FLIP no HD1:sc= -1.45 F(o=-6.3!,f=-4.5) USER MOD Set 1.4: A 28 HIS :FLIP no HE2:sc= -2.52 F(o=-7.8!,f=-4.5) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -51:sc= 0.768 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -139:sc= -2.09! USER MOD Single : A 19 GLN : amide:sc= -0.0265 X(o=-0.026,f=-0.27) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 3.457 -6.926 -4.989 1.00 0.00 N ATOM 95 CA TYR A 6 3.449 -5.622 -5.686 1.00 0.00 C ATOM 96 C TYR A 6 3.324 -4.440 -4.714 1.00 0.00 C ATOM 97 O TYR A 6 3.048 -4.597 -3.526 1.00 0.00 O ATOM 98 CB TYR A 6 2.381 -5.546 -6.788 1.00 0.00 C ATOM 99 CG TYR A 6 2.725 -6.358 -8.039 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.737 -5.927 -8.889 1.00 0.00 C ATOM 101 CD2 TYR A 6 2.033 -7.529 -8.316 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.056 -6.664 -10.021 1.00 0.00 C ATOM 103 CE2 TYR A 6 2.344 -8.264 -9.452 1.00 0.00 C ATOM 104 CZ TYR A 6 3.350 -7.828 -10.305 1.00 0.00 C ATOM 105 OH TYR A 6 3.593 -8.508 -11.453 1.00 0.00 O ATOM 0 HA TYR A 6 4.421 -5.543 -6.174 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.432 -5.900 -6.386 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.238 -4.503 -7.071 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.276 -5.017 -8.668 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.254 -7.868 -7.649 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.848 -6.335 -10.678 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.805 -9.173 -9.672 1.00 0.00 H new ATOM 0 HH TYR A 6 3.014 -9.298 -11.494 1.00 0.00 H new ATOM 115 N THR A 7 3.558 -3.273 -5.293 1.00 0.00 N ATOM 116 CA THR A 7 3.640 -1.954 -4.624 1.00 0.00 C ATOM 117 C THR A 7 2.310 -1.210 -4.857 1.00 0.00 C ATOM 118 O THR A 7 1.750 -1.313 -5.946 1.00 0.00 O ATOM 119 CB THR A 7 4.781 -1.178 -5.306 1.00 0.00 C ATOM 120 OG1 THR A 7 5.876 -2.042 -5.634 1.00 0.00 O ATOM 121 CG2 THR A 7 5.320 -0.070 -4.409 1.00 0.00 C ATOM 0 H THR A 7 3.706 -3.201 -6.300 1.00 0.00 H new ATOM 0 HA THR A 7 3.821 -2.053 -3.554 1.00 0.00 H new ATOM 0 HB THR A 7 4.356 -0.748 -6.213 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.585 -1.522 -6.067 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.124 0.456 -4.924 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.519 0.631 -4.175 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.703 -0.504 -3.485 1.00 0.00 H new ATOM 129 N CYS A 8 1.930 -0.314 -3.939 1.00 0.00 N ATOM 130 CA CYS A 8 0.667 0.395 -4.036 1.00 0.00 C ATOM 131 C CYS A 8 0.923 1.745 -4.709 1.00 0.00 C ATOM 132 O CYS A 8 0.010 2.346 -5.271 1.00 0.00 O ATOM 133 CB CYS A 8 0.001 0.557 -2.667 1.00 0.00 C ATOM 134 SG CYS A 8 -1.768 0.103 -2.774 1.00 0.00 S ATOM 0 H CYS A 8 2.487 -0.068 -3.121 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.031 -0.184 -4.640 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.503 -0.073 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.101 1.587 -2.325 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.278 0.061 -1.579 1.00 0.00 H new ATOM 139 N SER A 9 2.201 2.123 -4.854 1.00 0.00 N ATOM 140 CA SER A 9 2.756 3.427 -5.305 1.00 0.00 C ATOM 141 C SER A 9 2.620 4.520 -4.234 1.00 0.00 C ATOM 142 O SER A 9 3.623 4.905 -3.640 1.00 0.00 O ATOM 143 CB SER A 9 2.281 3.932 -6.684 1.00 0.00 C ATOM 144 OG SER A 9 0.993 4.562 -6.664 1.00 0.00 O ATOM 0 H SER A 9 2.952 1.467 -4.640 1.00 0.00 H new ATOM 0 HA SER A 9 3.813 3.205 -5.452 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.014 4.639 -7.072 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.252 3.091 -7.377 1.00 0.00 H new ATOM 0 HG SER A 9 0.349 3.976 -6.214 1.00 0.00 H new ATOM 150 N PHE A 10 1.388 4.680 -3.764 1.00 0.00 N ATOM 151 CA PHE A 10 1.010 5.630 -2.703 1.00 0.00 C ATOM 152 C PHE A 10 1.630 5.343 -1.325 1.00 0.00 C ATOM 153 O PHE A 10 2.055 6.288 -0.665 1.00 0.00 O ATOM 154 CB PHE A 10 -0.497 5.555 -2.576 1.00 0.00 C ATOM 155 CG PHE A 10 -1.297 6.834 -2.802 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.335 7.815 -1.820 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.178 6.888 -3.875 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.247 8.856 -1.926 1.00 0.00 C ATOM 159 CE2 PHE A 10 -3.100 7.923 -3.970 1.00 0.00 C ATOM 160 CZ PHE A 10 -3.133 8.912 -2.995 1.00 0.00 C ATOM 0 H PHE A 10 0.596 4.141 -4.115 1.00 0.00 H new ATOM 0 HA PHE A 10 1.384 6.612 -2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.855 4.807 -3.283 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.730 5.187 -1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.659 7.768 -0.979 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.146 6.123 -4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.268 9.629 -1.172 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.790 7.959 -4.800 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.845 9.721 -3.068 1.00 0.00 H new ATOM 170 N CYS A 11 1.678 4.074 -0.890 1.00 0.00 N ATOM 171 CA CYS A 11 2.382 3.762 0.343 1.00 0.00 C ATOM 172 C CYS A 11 3.664 3.006 -0.013 1.00 0.00 C ATOM 173 O CYS A 11 4.409 2.588 0.873 1.00 0.00 O ATOM 174 CB CYS A 11 1.503 2.969 1.312 1.00 0.00 C ATOM 175 SG CYS A 11 1.095 1.336 0.592 1.00 0.00 S ATOM 0 H CYS A 11 1.250 3.278 -1.362 1.00 0.00 H new ATOM 0 HA CYS A 11 2.638 4.686 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.021 2.838 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.588 3.522 1.522 1.00 0.00 H new ATOM 0 HG CYS A 11 0.350 0.669 1.423 1.00 0.00 H new ATOM 180 N LYS A 12 4.048 2.949 -1.292 1.00 0.00 N ATOM 181 CA LYS A 12 5.174 2.125 -1.798 1.00 0.00 C ATOM 182 C LYS A 12 5.458 0.773 -1.080 1.00 0.00 C ATOM 183 O LYS A 12 6.502 0.154 -1.280 1.00 0.00 O ATOM 184 CB LYS A 12 6.440 2.997 -1.907 1.00 0.00 C ATOM 185 CG LYS A 12 7.051 3.366 -0.551 1.00 0.00 C ATOM 186 CD LYS A 12 8.331 4.187 -0.677 1.00 0.00 C ATOM 187 CE LYS A 12 9.263 3.808 0.474 1.00 0.00 C ATOM 188 NZ LYS A 12 10.427 4.699 0.548 1.00 0.00 N ATOM 0 H LYS A 12 3.582 3.481 -2.027 1.00 0.00 H new ATOM 0 HA LYS A 12 4.845 1.786 -2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.186 2.467 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.195 3.912 -2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.320 3.929 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.265 2.453 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.813 3.993 -1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.103 5.252 -0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.714 3.848 1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.600 2.779 0.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.035 4.410 1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.965 4.642 -0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.107 5.677 0.696 1.00 0.00 H new ATOM 202 N ARG A 13 4.411 0.205 -0.486 1.00 0.00 N ATOM 203 CA ARG A 13 4.510 -0.982 0.377 1.00 0.00 C ATOM 204 C ARG A 13 4.084 -2.236 -0.403 1.00 0.00 C ATOM 205 O ARG A 13 3.185 -2.196 -1.242 1.00 0.00 O ATOM 206 CB ARG A 13 3.629 -0.731 1.607 1.00 0.00 C ATOM 207 CG ARG A 13 3.855 -1.696 2.775 1.00 0.00 C ATOM 208 CD ARG A 13 3.838 -0.962 4.123 1.00 0.00 C ATOM 209 NE ARG A 13 2.507 -0.438 4.493 1.00 0.00 N ATOM 210 CZ ARG A 13 2.257 0.529 5.384 1.00 0.00 C ATOM 211 NH1 ARG A 13 3.218 1.285 5.900 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.006 0.851 5.680 1.00 0.00 N ATOM 0 H ARG A 13 3.458 0.555 -0.588 1.00 0.00 H new ATOM 0 HA ARG A 13 5.536 -1.155 0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.802 0.286 1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.584 -0.790 1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.082 -2.464 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.811 -2.204 2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.181 -1.642 4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.548 -0.135 4.086 1.00 0.00 H new ATOM 0 HE ARG A 13 1.702 -0.853 4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.188 1.139 5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.987 2.012 6.577 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.233 0.362 5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.816 1.588 6.359 1.00 0.00 H new ATOM 226 N GLU A 14 4.877 -3.272 -0.186 1.00 0.00 N ATOM 227 CA GLU A 14 4.688 -4.581 -0.839 1.00 0.00 C ATOM 228 C GLU A 14 3.648 -5.480 -0.149 1.00 0.00 C ATOM 229 O GLU A 14 3.686 -5.725 1.052 1.00 0.00 O ATOM 230 CB GLU A 14 6.031 -5.278 -1.049 1.00 0.00 C ATOM 231 CG GLU A 14 6.688 -4.718 -2.315 1.00 0.00 C ATOM 232 CD GLU A 14 8.159 -4.368 -2.095 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.393 -3.249 -1.589 1.00 0.00 O ATOM 234 OE2 GLU A 14 9.012 -5.183 -2.507 1.00 0.00 O ATOM 0 H GLU A 14 5.676 -3.241 0.448 1.00 0.00 H new ATOM 0 HA GLU A 14 4.257 -4.382 -1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.678 -5.118 -0.186 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.886 -6.354 -1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.607 -5.450 -3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.149 -3.828 -2.639 1.00 0.00 H new ATOM 241 N PHE A 15 2.685 -5.830 -0.981 1.00 0.00 N ATOM 242 CA PHE A 15 1.534 -6.706 -0.659 1.00 0.00 C ATOM 243 C PHE A 15 1.639 -8.055 -1.388 1.00 0.00 C ATOM 244 O PHE A 15 2.075 -8.098 -2.533 1.00 0.00 O ATOM 245 CB PHE A 15 0.250 -6.021 -1.121 1.00 0.00 C ATOM 246 CG PHE A 15 -0.354 -5.106 -0.059 1.00 0.00 C ATOM 247 CD1 PHE A 15 0.237 -3.889 0.264 1.00 0.00 C ATOM 248 CD2 PHE A 15 -1.436 -5.579 0.669 1.00 0.00 C ATOM 249 CE1 PHE A 15 -0.242 -3.162 1.345 1.00 0.00 C ATOM 250 CE2 PHE A 15 -1.913 -4.854 1.750 1.00 0.00 C ATOM 251 CZ PHE A 15 -1.299 -3.658 2.101 1.00 0.00 C ATOM 0 H PHE A 15 2.667 -5.506 -1.948 1.00 0.00 H new ATOM 0 HA PHE A 15 1.530 -6.881 0.417 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.458 -5.439 -2.018 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.481 -6.781 -1.397 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.062 -3.513 -0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.906 -6.511 0.394 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.205 -2.212 1.599 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.758 -5.217 2.317 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.644 -3.111 2.966 1.00 0.00 H new ATOM 261 N ARG A 16 0.986 -9.046 -0.799 1.00 0.00 N ATOM 262 CA ARG A 16 0.991 -10.437 -1.324 1.00 0.00 C ATOM 263 C ARG A 16 -0.357 -10.849 -1.959 1.00 0.00 C ATOM 264 O ARG A 16 -0.827 -11.976 -1.820 1.00 0.00 O ATOM 265 CB ARG A 16 1.374 -11.386 -0.185 1.00 0.00 C ATOM 266 CG ARG A 16 2.497 -12.336 -0.616 1.00 0.00 C ATOM 267 CD ARG A 16 3.857 -11.630 -0.689 1.00 0.00 C ATOM 268 NE ARG A 16 4.446 -11.507 0.658 1.00 0.00 N ATOM 269 CZ ARG A 16 4.332 -10.488 1.515 1.00 0.00 C ATOM 270 NH1 ARG A 16 3.640 -9.389 1.241 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.922 -10.571 2.698 1.00 0.00 N ATOM 0 H ARG A 16 0.436 -8.928 0.052 1.00 0.00 H new ATOM 0 HA ARG A 16 1.724 -10.495 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.694 -10.808 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.502 -11.963 0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.558 -13.167 0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.257 -12.761 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.530 -12.190 -1.337 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.737 -10.641 -1.132 1.00 0.00 H new ATOM 0 HE ARG A 16 5.009 -12.297 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.166 -9.296 0.343 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.582 -8.638 1.929 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.455 -11.405 2.945 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.844 -9.801 3.362 1.00 0.00 H new ATOM 285 N SER A 17 -0.971 -9.897 -2.658 1.00 0.00 N ATOM 286 CA SER A 17 -2.331 -10.060 -3.234 1.00 0.00 C ATOM 287 C SER A 17 -2.717 -8.932 -4.201 1.00 0.00 C ATOM 288 O SER A 17 -2.465 -7.759 -3.949 1.00 0.00 O ATOM 289 CB SER A 17 -3.389 -10.153 -2.126 1.00 0.00 C ATOM 290 OG SER A 17 -3.271 -9.057 -1.213 1.00 0.00 O ATOM 0 H SER A 17 -0.552 -8.987 -2.849 1.00 0.00 H new ATOM 0 HA SER A 17 -2.301 -10.989 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.385 -10.157 -2.568 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.275 -11.094 -1.587 1.00 0.00 H new ATOM 0 HG SER A 17 -3.399 -9.380 -0.296 1.00 0.00 H new ATOM 296 N ALA A 18 -3.364 -9.338 -5.289 1.00 0.00 N ATOM 297 CA ALA A 18 -3.847 -8.416 -6.344 1.00 0.00 C ATOM 298 C ALA A 18 -5.019 -7.522 -5.887 1.00 0.00 C ATOM 299 O ALA A 18 -4.888 -6.302 -5.821 1.00 0.00 O ATOM 300 CB ALA A 18 -4.211 -9.216 -7.598 1.00 0.00 C ATOM 0 H ALA A 18 -3.575 -10.318 -5.476 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.032 -7.730 -6.574 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.566 -8.536 -8.373 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.331 -9.749 -7.958 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.996 -9.933 -7.357 1.00 0.00 H new ATOM 306 N GLN A 19 -6.108 -8.159 -5.457 1.00 0.00 N ATOM 307 CA GLN A 19 -7.320 -7.462 -4.972 1.00 0.00 C ATOM 308 C GLN A 19 -7.116 -6.623 -3.701 1.00 0.00 C ATOM 309 O GLN A 19 -7.424 -5.436 -3.715 1.00 0.00 O ATOM 310 CB GLN A 19 -8.473 -8.449 -4.795 1.00 0.00 C ATOM 311 CG GLN A 19 -9.270 -8.590 -6.097 1.00 0.00 C ATOM 312 CD GLN A 19 -10.699 -8.059 -5.934 1.00 0.00 C ATOM 313 OE1 GLN A 19 -11.391 -8.309 -4.958 1.00 0.00 O ATOM 314 NE2 GLN A 19 -11.193 -7.347 -6.923 1.00 0.00 N ATOM 0 H GLN A 19 -6.184 -9.176 -5.431 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.569 -6.740 -5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.083 -9.421 -4.494 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.131 -8.108 -3.995 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.766 -8.045 -6.895 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.301 -9.638 -6.396 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.617 -7.138 -7.738 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.152 -7.004 -6.875 1.00 0.00 H new ATOM 323 N ALA A 20 -6.479 -7.205 -2.686 1.00 0.00 N ATOM 324 CA ALA A 20 -6.115 -6.471 -1.452 1.00 0.00 C ATOM 325 C ALA A 20 -4.972 -5.444 -1.619 1.00 0.00 C ATOM 326 O ALA A 20 -4.533 -4.841 -0.645 1.00 0.00 O ATOM 327 CB ALA A 20 -5.834 -7.463 -0.322 1.00 0.00 C ATOM 0 H ALA A 20 -6.199 -8.186 -2.684 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.979 -5.859 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.567 -6.917 0.583 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.725 -8.063 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.010 -8.117 -0.608 1.00 0.00 H new ATOM 333 N LEU A 21 -4.483 -5.297 -2.850 1.00 0.00 N ATOM 334 CA LEU A 21 -3.625 -4.166 -3.251 1.00 0.00 C ATOM 335 C LEU A 21 -4.436 -3.109 -4.023 1.00 0.00 C ATOM 336 O LEU A 21 -4.448 -1.956 -3.608 1.00 0.00 O ATOM 337 CB LEU A 21 -2.494 -4.710 -4.118 1.00 0.00 C ATOM 338 CG LEU A 21 -1.227 -3.860 -4.088 1.00 0.00 C ATOM 339 CD1 LEU A 21 -0.082 -4.781 -4.478 1.00 0.00 C ATOM 340 CD2 LEU A 21 -1.276 -2.700 -5.085 1.00 0.00 C ATOM 0 H LEU A 21 -4.667 -5.958 -3.605 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.217 -3.681 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.250 -5.720 -3.788 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.844 -4.787 -5.148 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.110 -3.427 -3.095 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.853 -4.221 -4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.017 -5.603 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.260 -5.180 -5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.351 -2.127 -5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.392 -3.093 -6.095 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.120 -2.052 -4.848 1.00 0.00 H new ATOM 352 N GLY A 22 -5.182 -3.532 -5.056 1.00 0.00 N ATOM 353 CA GLY A 22 -6.081 -2.639 -5.829 1.00 0.00 C ATOM 354 C GLY A 22 -7.116 -1.930 -4.933 1.00 0.00 C ATOM 355 O GLY A 22 -7.200 -0.703 -4.910 1.00 0.00 O ATOM 0 H GLY A 22 -5.184 -4.498 -5.384 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.484 -1.892 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.601 -3.221 -6.590 1.00 0.00 H new ATOM 359 N GLY A 23 -7.762 -2.741 -4.088 1.00 0.00 N ATOM 360 CA GLY A 23 -8.686 -2.267 -3.037 1.00 0.00 C ATOM 361 C GLY A 23 -7.979 -1.407 -1.977 1.00 0.00 C ATOM 362 O GLY A 23 -8.501 -0.363 -1.593 1.00 0.00 O ATOM 0 H GLY A 23 -7.661 -3.756 -4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.487 -1.687 -3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.152 -3.125 -2.553 1.00 0.00 H new ATOM 366 N HIS A 24 -6.747 -1.785 -1.616 1.00 0.00 N ATOM 367 CA HIS A 24 -6.002 -1.061 -0.598 1.00 0.00 C ATOM 368 C HIS A 24 -5.598 0.312 -1.138 1.00 0.00 C ATOM 369 O HIS A 24 -5.504 1.278 -0.383 1.00 0.00 O ATOM 370 CB HIS A 24 -4.806 -1.883 -0.113 1.00 0.00 C ATOM 371 CG HIS A 24 -3.821 -1.098 0.720 1.00 0.00 C ATOM 372 ND1 HIS A 24 -3.083 0.010 0.419 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -3.504 -1.437 2.024 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 -2.358 0.332 1.483 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -2.617 -0.564 2.478 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.254 -2.584 -2.015 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.635 -0.898 0.275 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.171 -2.727 0.473 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.287 -2.296 -0.978 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.910 -2.271 2.577 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.675 1.166 1.550 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.201 -0.562 3.409 1.00 0.00 H new ATOM 383 N MET A 25 -5.270 0.365 -2.430 1.00 0.00 N ATOM 384 CA MET A 25 -4.997 1.606 -3.179 1.00 0.00 C ATOM 385 C MET A 25 -6.236 2.511 -3.283 1.00 0.00 C ATOM 386 O MET A 25 -6.127 3.727 -3.158 1.00 0.00 O ATOM 387 CB MET A 25 -4.477 1.248 -4.574 1.00 0.00 C ATOM 388 CG MET A 25 -3.537 2.330 -5.109 1.00 0.00 C ATOM 389 SD MET A 25 -2.713 1.841 -6.666 1.00 0.00 S ATOM 390 CE MET A 25 -3.500 2.977 -7.786 1.00 0.00 C ATOM 0 H MET A 25 -5.183 -0.473 -3.005 1.00 0.00 H new ATOM 0 HA MET A 25 -4.241 2.171 -2.633 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.952 0.293 -4.535 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.317 1.122 -5.257 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.102 3.247 -5.274 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.780 2.553 -4.357 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.115 2.820 -8.794 1.00 0.00 H new ATOM 0 HE2 MET A 25 -4.577 2.808 -7.779 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.291 4.000 -7.473 1.00 0.00 H new ATOM 400 N ASN A 26 -7.401 1.898 -3.485 1.00 0.00 N ATOM 401 CA ASN A 26 -8.694 2.610 -3.484 1.00 0.00 C ATOM 402 C ASN A 26 -9.042 3.222 -2.111 1.00 0.00 C ATOM 403 O ASN A 26 -9.613 4.307 -2.060 1.00 0.00 O ATOM 404 CB ASN A 26 -9.800 1.665 -3.967 1.00 0.00 C ATOM 405 CG ASN A 26 -11.062 2.434 -4.369 1.00 0.00 C ATOM 406 OD1 ASN A 26 -12.000 2.613 -3.608 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.123 2.854 -5.614 1.00 0.00 N ATOM 0 H ASN A 26 -7.484 0.896 -3.654 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.609 3.451 -4.172 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.439 1.086 -4.817 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.042 0.954 -3.177 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.958 3.333 -5.950 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.335 2.700 -6.243 1.00 0.00 H new ATOM 414 N VAL A 27 -8.675 2.529 -1.029 1.00 0.00 N ATOM 415 CA VAL A 27 -8.831 3.056 0.346 1.00 0.00 C ATOM 416 C VAL A 27 -7.913 4.257 0.688 1.00 0.00 C ATOM 417 O VAL A 27 -7.978 4.781 1.801 1.00 0.00 O ATOM 418 CB VAL A 27 -8.799 1.901 1.376 1.00 0.00 C ATOM 419 CG1 VAL A 27 -7.419 1.526 1.930 1.00 0.00 C ATOM 420 CG2 VAL A 27 -9.788 2.170 2.512 1.00 0.00 C ATOM 0 H VAL A 27 -8.265 1.596 -1.071 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.822 3.507 0.405 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.101 1.022 0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.523 0.706 2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.770 1.216 1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.982 2.389 2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.753 1.348 3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.521 3.100 3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.796 2.254 2.105 1.00 0.00 H new ATOM 430 N HIS A 28 -6.960 4.574 -0.199 1.00 0.00 N ATOM 431 CA HIS A 28 -6.090 5.725 -0.028 1.00 0.00 C ATOM 432 C HIS A 28 -6.923 7.007 -0.047 1.00 0.00 C ATOM 433 O HIS A 28 -8.140 6.958 -0.221 1.00 0.00 O ATOM 434 CB HIS A 28 -4.977 5.725 -1.078 1.00 0.00 C ATOM 435 CG HIS A 28 -3.913 4.680 -0.845 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.095 4.029 -1.721 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 -3.597 4.198 0.414 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 -2.322 3.195 -1.036 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 -2.631 3.299 0.289 1.00 0.00 N flip ATOM 0 H HIS A 28 -6.778 4.038 -1.047 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.596 5.670 0.942 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.419 5.565 -2.061 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.508 6.709 -1.095 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.080 4.161 -2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.059 4.503 1.341 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.572 2.542 -1.458 1.00 0.00 H new