USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0224 X(o=-0.022,f=-0.15) USER MOD Single : A 19 THR OG1 : rot -42:sc= 1.06 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.256 USER MOD Single : A 27 HIS : no HD1:sc= -0.0792 X(o=-0.079,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.286 K(o=-0.29,f=-1.3) USER MOD Single : A 42 ASN : amide:sc= -0.0187 X(o=-0.019,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.712 19.747 -12.074 1.00 0.00 N ATOM 144 CA GLY A 11 -5.210 20.455 -13.237 1.00 0.00 C ATOM 145 C GLY A 11 -3.706 20.332 -13.386 1.00 0.00 C ATOM 146 O GLY A 11 -3.214 19.847 -14.405 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.694 20.065 -14.133 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.480 21.508 -13.162 1.00 0.00 H new ATOM 150 N TYR A 12 -2.975 20.772 -12.368 1.00 0.00 N ATOM 151 CA TYR A 12 -1.518 20.712 -12.392 1.00 0.00 C ATOM 152 C TYR A 12 -1.021 19.350 -11.917 1.00 0.00 C ATOM 153 O TYR A 12 -1.732 18.624 -11.223 1.00 0.00 O ATOM 154 CB TYR A 12 -0.927 21.818 -11.515 1.00 0.00 C ATOM 155 CG TYR A 12 -1.018 23.194 -12.134 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.248 23.746 -12.471 1.00 0.00 C ATOM 157 CD2 TYR A 12 0.125 23.943 -12.382 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.337 25.003 -13.036 1.00 0.00 C ATOM 159 CE2 TYR A 12 0.046 25.202 -12.946 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.187 25.727 -13.272 1.00 0.00 C ATOM 161 OH TYR A 12 -1.269 26.980 -13.835 1.00 0.00 O ATOM 0 H TYR A 12 -3.367 21.174 -11.516 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.190 20.859 -13.421 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.445 21.825 -10.556 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.119 21.589 -11.311 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.151 23.182 -12.288 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.092 23.534 -12.130 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.301 25.417 -13.292 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.945 25.772 -13.131 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.369 27.354 -13.933 1.00 0.00 H new ATOM 171 N PHE A 13 0.207 19.011 -12.295 1.00 0.00 N ATOM 172 CA PHE A 13 0.802 17.737 -11.909 1.00 0.00 C ATOM 173 C PHE A 13 2.289 17.900 -11.607 1.00 0.00 C ATOM 174 O PHE A 13 2.961 18.787 -12.133 1.00 0.00 O ATOM 175 CB PHE A 13 0.605 16.701 -13.018 1.00 0.00 C ATOM 176 CG PHE A 13 1.749 16.639 -13.990 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.986 17.683 -14.869 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.587 15.536 -14.024 1.00 0.00 C ATOM 179 CE1 PHE A 13 3.038 17.630 -15.764 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.641 15.477 -14.916 1.00 0.00 C ATOM 181 CZ PHE A 13 3.866 16.524 -15.788 1.00 0.00 C ATOM 0 H PHE A 13 0.810 19.601 -12.869 1.00 0.00 H new ATOM 0 HA PHE A 13 0.302 17.390 -11.005 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.469 15.718 -12.566 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.311 16.932 -13.562 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.341 18.549 -14.855 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.415 14.713 -13.346 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.212 18.451 -16.443 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.288 14.613 -14.931 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.688 16.478 -16.487 1.00 0.00 H new ATOM 191 N PRO A 14 2.815 17.023 -10.739 1.00 0.00 N ATOM 192 CA PRO A 14 4.227 17.049 -10.347 1.00 0.00 C ATOM 193 C PRO A 14 5.152 16.627 -11.483 1.00 0.00 C ATOM 194 O PRO A 14 4.854 15.690 -12.225 1.00 0.00 O ATOM 195 CB PRO A 14 4.295 16.038 -9.199 1.00 0.00 C ATOM 196 CG PRO A 14 3.156 15.109 -9.445 1.00 0.00 C ATOM 197 CD PRO A 14 2.072 15.940 -10.073 1.00 0.00 C ATOM 0 HA PRO A 14 4.555 18.051 -10.071 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.246 15.506 -9.196 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.202 16.531 -8.231 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.453 14.293 -10.104 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.812 14.658 -8.514 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.483 15.361 -10.784 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.379 16.328 -9.326 1.00 0.00 H new ATOM 205 N CYS A 15 6.276 17.324 -11.615 1.00 0.00 N ATOM 206 CA CYS A 15 7.245 17.022 -12.661 1.00 0.00 C ATOM 207 C CYS A 15 7.997 15.731 -12.350 1.00 0.00 C ATOM 208 O CYS A 15 9.119 15.759 -11.848 1.00 0.00 O ATOM 209 CB CYS A 15 8.236 18.178 -12.816 1.00 0.00 C ATOM 210 SG CYS A 15 7.994 19.168 -14.325 1.00 0.00 S ATOM 0 H CYS A 15 6.538 18.102 -11.010 1.00 0.00 H new ATOM 0 HA CYS A 15 6.702 16.889 -13.597 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.153 18.832 -11.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.249 17.776 -12.817 1.00 0.00 H new ATOM 215 N GLY A 16 7.369 14.599 -12.654 1.00 0.00 N ATOM 216 CA GLY A 16 7.992 13.314 -12.401 1.00 0.00 C ATOM 217 C GLY A 16 8.327 13.110 -10.937 1.00 0.00 C ATOM 218 O GLY A 16 7.470 12.715 -10.147 1.00 0.00 O ATOM 0 H GLY A 16 6.440 14.550 -13.071 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.324 12.519 -12.732 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.903 13.232 -12.994 1.00 0.00 H new ATOM 222 N ASN A 17 9.577 13.378 -10.574 1.00 0.00 N ATOM 223 CA ASN A 17 10.023 13.220 -9.194 1.00 0.00 C ATOM 224 C ASN A 17 10.573 14.533 -8.646 1.00 0.00 C ATOM 225 O ASN A 17 11.197 14.563 -7.585 1.00 0.00 O ATOM 226 CB ASN A 17 11.092 12.129 -9.104 1.00 0.00 C ATOM 227 CG ASN A 17 10.740 11.056 -8.093 1.00 0.00 C ATOM 228 OD1 ASN A 17 9.628 10.528 -8.094 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.688 10.728 -7.223 1.00 0.00 N ATOM 0 H ASN A 17 10.299 13.705 -11.216 1.00 0.00 H new ATOM 0 HA ASN A 17 9.163 12.928 -8.591 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.223 11.671 -10.084 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.046 12.581 -8.833 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.508 10.012 -6.519 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.596 11.192 -7.259 1.00 0.00 H new ATOM 236 N LEU A 18 10.335 15.618 -9.376 1.00 0.00 N ATOM 237 CA LEU A 18 10.806 16.935 -8.963 1.00 0.00 C ATOM 238 C LEU A 18 9.767 17.637 -8.094 1.00 0.00 C ATOM 239 O LEU A 18 8.683 17.105 -7.851 1.00 0.00 O ATOM 240 CB LEU A 18 11.124 17.792 -10.189 1.00 0.00 C ATOM 241 CG LEU A 18 12.556 17.703 -10.717 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.718 18.552 -11.969 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.547 18.136 -9.646 1.00 0.00 C ATOM 0 H LEU A 18 9.819 15.611 -10.256 1.00 0.00 H new ATOM 0 HA LEU A 18 11.714 16.801 -8.375 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.444 17.508 -10.992 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.912 18.833 -9.945 1.00 0.00 H new ATOM 0 HG LEU A 18 12.762 16.665 -10.978 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.744 18.476 -12.330 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.035 18.197 -12.740 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.492 19.592 -11.735 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.561 18.066 -10.039 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.341 19.166 -9.354 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.450 17.486 -8.776 1.00 0.00 H new ATOM 255 N THR A 19 10.104 18.836 -7.629 1.00 0.00 N ATOM 256 CA THR A 19 9.200 19.612 -6.789 1.00 0.00 C ATOM 257 C THR A 19 8.514 20.713 -7.589 1.00 0.00 C ATOM 258 O THR A 19 8.070 21.716 -7.030 1.00 0.00 O ATOM 259 CB THR A 19 9.945 20.246 -5.599 1.00 0.00 C ATOM 260 OG1 THR A 19 9.016 20.913 -4.738 1.00 0.00 O ATOM 261 CG2 THR A 19 10.996 21.234 -6.083 1.00 0.00 C ATOM 0 H THR A 19 10.997 19.291 -7.820 1.00 0.00 H new ATOM 0 HA THR A 19 8.448 18.920 -6.411 1.00 0.00 H new ATOM 0 HB THR A 19 10.444 19.450 -5.046 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.365 21.407 -5.279 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.509 21.669 -5.225 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.719 20.716 -6.714 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.514 22.025 -6.657 1.00 0.00 H new ATOM 269 N LYS A 20 8.428 20.519 -8.900 1.00 0.00 N ATOM 270 CA LYS A 20 7.793 21.494 -9.779 1.00 0.00 C ATOM 271 C LYS A 20 6.444 20.984 -10.273 1.00 0.00 C ATOM 272 O LYS A 20 6.228 19.777 -10.386 1.00 0.00 O ATOM 273 CB LYS A 20 8.701 21.804 -10.971 1.00 0.00 C ATOM 274 CG LYS A 20 8.105 22.805 -11.946 1.00 0.00 C ATOM 275 CD LYS A 20 9.158 23.359 -12.891 1.00 0.00 C ATOM 276 CE LYS A 20 8.616 24.520 -13.710 1.00 0.00 C ATOM 277 NZ LYS A 20 9.115 25.831 -13.210 1.00 0.00 N ATOM 0 H LYS A 20 8.791 19.694 -9.378 1.00 0.00 H new ATOM 0 HA LYS A 20 7.629 22.408 -9.208 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.651 22.190 -10.602 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.918 20.877 -11.502 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.314 22.326 -12.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.645 23.624 -11.392 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.025 23.690 -12.318 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.500 22.569 -13.560 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.906 24.395 -14.753 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.527 24.510 -13.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.723 26.597 -13.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.817 25.962 -12.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.153 25.851 -13.264 1.00 0.00 H new ATOM 291 N CYS A 21 5.538 21.911 -10.567 1.00 0.00 N ATOM 292 CA CYS A 21 4.209 21.556 -11.050 1.00 0.00 C ATOM 293 C CYS A 21 3.895 22.277 -12.357 1.00 0.00 C ATOM 294 O CYS A 21 4.088 23.488 -12.473 1.00 0.00 O ATOM 295 CB CYS A 21 3.152 21.899 -9.998 1.00 0.00 C ATOM 296 SG CYS A 21 2.152 20.476 -9.456 1.00 0.00 S ATOM 0 H CYS A 21 5.700 22.914 -10.479 1.00 0.00 H new ATOM 0 HA CYS A 21 4.192 20.482 -11.235 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.647 22.333 -9.129 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.488 22.663 -10.402 1.00 0.00 H new ATOM 0 HG CYS A 21 1.289 20.866 -8.566 1.00 0.00 H new ATOM 301 N LEU A 22 3.408 21.526 -13.339 1.00 0.00 N ATOM 302 CA LEU A 22 3.066 22.093 -14.639 1.00 0.00 C ATOM 303 C LEU A 22 1.562 22.315 -14.758 1.00 0.00 C ATOM 304 O LEU A 22 0.761 21.688 -14.064 1.00 0.00 O ATOM 305 CB LEU A 22 3.548 21.172 -15.762 1.00 0.00 C ATOM 306 CG LEU A 22 5.015 21.317 -16.166 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.589 19.972 -16.583 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.161 22.333 -17.290 1.00 0.00 C ATOM 0 H LEU A 22 3.241 20.523 -13.260 1.00 0.00 H new ATOM 0 HA LEU A 22 3.565 23.058 -14.729 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.376 20.140 -15.457 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.930 21.351 -16.642 1.00 0.00 H new ATOM 0 HG LEU A 22 5.576 21.677 -15.303 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.634 20.095 -16.867 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.519 19.273 -15.750 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.026 19.583 -17.431 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.212 22.423 -17.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.587 22.003 -18.156 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.789 23.301 -16.956 1.00 0.00 H new ATOM 320 N PRO A 23 1.167 23.227 -15.658 1.00 0.00 N ATOM 321 CA PRO A 23 -0.243 23.550 -15.891 1.00 0.00 C ATOM 322 C PRO A 23 -0.995 22.411 -16.570 1.00 0.00 C ATOM 323 O PRO A 23 -0.388 21.453 -17.050 1.00 0.00 O ATOM 324 CB PRO A 23 -0.180 24.772 -16.811 1.00 0.00 C ATOM 325 CG PRO A 23 1.133 24.656 -17.505 1.00 0.00 C ATOM 326 CD PRO A 23 2.068 24.012 -16.519 1.00 0.00 C ATOM 0 HA PRO A 23 -0.779 23.728 -14.959 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.005 24.774 -17.523 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.247 25.700 -16.242 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.044 24.054 -18.409 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.501 25.636 -17.809 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.802 23.378 -17.016 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.624 24.755 -15.947 1.00 0.00 H new ATOM 334 N ARG A 24 -2.319 22.521 -16.608 1.00 0.00 N ATOM 335 CA ARG A 24 -3.153 21.498 -17.228 1.00 0.00 C ATOM 336 C ARG A 24 -3.066 21.575 -18.749 1.00 0.00 C ATOM 337 O ARG A 24 -3.370 20.609 -19.448 1.00 0.00 O ATOM 338 CB ARG A 24 -4.608 21.657 -16.781 1.00 0.00 C ATOM 339 CG ARG A 24 -5.303 22.865 -17.386 1.00 0.00 C ATOM 340 CD ARG A 24 -6.109 22.485 -18.618 1.00 0.00 C ATOM 341 NE ARG A 24 -7.542 22.430 -18.339 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.468 22.284 -19.279 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.115 22.178 -20.553 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.752 22.242 -18.946 1.00 0.00 N ATOM 0 H ARG A 24 -2.837 23.308 -16.217 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.786 20.522 -16.909 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.162 20.758 -17.050 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.639 21.737 -15.694 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.962 23.317 -16.644 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.561 23.617 -17.653 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.922 23.209 -19.411 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.774 21.515 -18.986 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.848 22.508 -17.369 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.129 22.209 -20.813 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.829 22.066 -21.272 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.028 22.322 -17.967 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.463 22.130 -19.669 1.00 0.00 H new ATOM 358 N ALA A 25 -2.649 22.731 -19.256 1.00 0.00 N ATOM 359 CA ALA A 25 -2.521 22.933 -20.693 1.00 0.00 C ATOM 360 C ALA A 25 -1.323 22.172 -21.250 1.00 0.00 C ATOM 361 O ALA A 25 -1.189 22.006 -22.463 1.00 0.00 O ATOM 362 CB ALA A 25 -2.399 24.417 -21.009 1.00 0.00 C ATOM 0 H ALA A 25 -2.394 23.542 -18.692 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.420 22.543 -21.171 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.304 24.553 -22.086 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.288 24.939 -20.654 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.518 24.823 -20.513 1.00 0.00 H new ATOM 368 N PHE A 26 -0.454 21.711 -20.357 1.00 0.00 N ATOM 369 CA PHE A 26 0.735 20.968 -20.759 1.00 0.00 C ATOM 370 C PHE A 26 0.358 19.761 -21.614 1.00 0.00 C ATOM 371 O PHE A 26 1.173 19.255 -22.387 1.00 0.00 O ATOM 372 CB PHE A 26 1.518 20.510 -19.527 1.00 0.00 C ATOM 373 CG PHE A 26 1.080 19.173 -19.002 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.212 18.985 -18.539 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.960 18.103 -18.972 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.617 17.756 -18.054 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.561 16.871 -18.489 1.00 0.00 C ATOM 378 CZ PHE A 26 0.270 16.697 -18.030 1.00 0.00 C ATOM 0 H PHE A 26 -0.551 21.839 -19.350 1.00 0.00 H new ATOM 0 HA PHE A 26 1.363 21.631 -21.354 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.578 20.464 -19.776 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.408 21.255 -18.739 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.911 19.808 -18.557 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.970 18.233 -19.331 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.627 17.623 -17.694 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.258 16.046 -18.471 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.045 15.735 -17.653 1.00 0.00 H new ATOM 388 N HIS A 27 -0.882 19.305 -21.470 1.00 0.00 N ATOM 389 CA HIS A 27 -1.368 18.158 -22.228 1.00 0.00 C ATOM 390 C HIS A 27 -1.218 18.395 -23.728 1.00 0.00 C ATOM 391 O HIS A 27 -2.019 19.105 -24.338 1.00 0.00 O ATOM 392 CB HIS A 27 -2.832 17.878 -21.888 1.00 0.00 C ATOM 393 CG HIS A 27 -3.479 16.884 -22.802 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.693 17.107 -23.418 1.00 0.00 N ATOM 395 CD2 HIS A 27 -3.075 15.657 -23.205 1.00 0.00 C ATOM 396 CE1 HIS A 27 -5.007 16.059 -24.159 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.041 15.165 -24.047 1.00 0.00 N ATOM 0 H HIS A 27 -1.569 19.712 -20.835 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.767 17.291 -21.953 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.895 17.512 -20.863 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.391 18.813 -21.927 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.162 15.157 -22.917 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.901 15.952 -24.755 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.017 14.257 -24.511 1.00 0.00 H new ATOM 405 N CYS A 28 -0.188 17.798 -24.317 1.00 0.00 N ATOM 406 CA CYS A 28 0.068 17.945 -25.745 1.00 0.00 C ATOM 407 C CYS A 28 0.090 19.417 -26.145 1.00 0.00 C ATOM 408 O CYS A 28 -0.934 19.981 -26.531 1.00 0.00 O ATOM 409 CB CYS A 28 -0.996 17.200 -26.554 1.00 0.00 C ATOM 410 SG CYS A 28 -0.662 15.421 -26.762 1.00 0.00 S ATOM 0 H CYS A 28 0.484 17.207 -23.827 1.00 0.00 H new ATOM 0 HA CYS A 28 1.046 17.514 -25.960 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.962 17.323 -26.064 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.078 17.661 -27.538 1.00 0.00 H new ATOM 415 N ASP A 29 1.263 20.033 -26.050 1.00 0.00 N ATOM 416 CA ASP A 29 1.419 21.439 -26.403 1.00 0.00 C ATOM 417 C ASP A 29 2.259 21.592 -27.666 1.00 0.00 C ATOM 418 O ASP A 29 2.019 22.483 -28.480 1.00 0.00 O ATOM 419 CB ASP A 29 2.065 22.208 -25.249 1.00 0.00 C ATOM 420 CG ASP A 29 3.322 21.533 -24.736 1.00 0.00 C ATOM 421 OD1 ASP A 29 4.403 21.777 -25.310 1.00 0.00 O ATOM 422 OD2 ASP A 29 3.224 20.758 -23.760 1.00 0.00 O ATOM 0 H ASP A 29 2.120 19.581 -25.731 1.00 0.00 H new ATOM 0 HA ASP A 29 0.429 21.852 -26.595 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.307 23.218 -25.580 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.348 22.303 -24.433 1.00 0.00 H new ATOM 427 N GLY A 30 3.248 20.717 -27.823 1.00 0.00 N ATOM 428 CA GLY A 30 4.110 20.772 -28.989 1.00 0.00 C ATOM 429 C GLY A 30 5.556 21.050 -28.629 1.00 0.00 C ATOM 430 O GLY A 30 6.336 21.506 -29.466 1.00 0.00 O ATOM 0 H GLY A 30 3.467 19.971 -27.163 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.048 19.826 -29.527 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.752 21.548 -29.666 1.00 0.00 H new ATOM 434 N LYS A 31 5.915 20.778 -27.379 1.00 0.00 N ATOM 435 CA LYS A 31 7.277 21.002 -26.908 1.00 0.00 C ATOM 436 C LYS A 31 7.422 20.589 -25.447 1.00 0.00 C ATOM 437 O LYS A 31 6.439 20.247 -24.788 1.00 0.00 O ATOM 438 CB LYS A 31 7.660 22.474 -27.073 1.00 0.00 C ATOM 439 CG LYS A 31 6.611 23.439 -26.548 1.00 0.00 C ATOM 440 CD LYS A 31 7.161 24.850 -26.427 1.00 0.00 C ATOM 441 CE LYS A 31 7.550 25.415 -27.784 1.00 0.00 C ATOM 442 NZ LYS A 31 7.128 26.835 -27.935 1.00 0.00 N ATOM 0 H LYS A 31 5.282 20.402 -26.673 1.00 0.00 H new ATOM 0 HA LYS A 31 7.948 20.389 -27.509 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.601 22.656 -26.554 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.834 22.679 -28.129 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.749 23.440 -27.216 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.259 23.100 -25.574 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.414 25.494 -25.964 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.031 24.847 -25.770 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.630 25.341 -27.912 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.094 24.815 -28.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.411 27.183 -28.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.095 26.902 -27.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.583 27.412 -27.199 1.00 0.00 H new ATOM 456 N ASP A 32 8.651 20.625 -24.946 1.00 0.00 N ATOM 457 CA ASP A 32 8.924 20.256 -23.561 1.00 0.00 C ATOM 458 C ASP A 32 8.712 21.446 -22.631 1.00 0.00 C ATOM 459 O ASP A 32 9.074 22.576 -22.959 1.00 0.00 O ATOM 460 CB ASP A 32 10.355 19.734 -23.422 1.00 0.00 C ATOM 461 CG ASP A 32 10.800 18.936 -24.633 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.114 19.557 -25.670 1.00 0.00 O ATOM 463 OD2 ASP A 32 10.834 17.691 -24.542 1.00 0.00 O ATOM 0 H ASP A 32 9.475 20.906 -25.478 1.00 0.00 H new ATOM 0 HA ASP A 32 8.228 19.466 -23.277 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.033 20.575 -23.275 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.426 19.109 -22.532 1.00 0.00 H new ATOM 468 N ASP A 33 8.121 21.185 -21.470 1.00 0.00 N ATOM 469 CA ASP A 33 7.860 22.234 -20.491 1.00 0.00 C ATOM 470 C ASP A 33 8.570 21.937 -19.174 1.00 0.00 C ATOM 471 O ASP A 33 9.023 22.849 -18.481 1.00 0.00 O ATOM 472 CB ASP A 33 6.356 22.377 -20.254 1.00 0.00 C ATOM 473 CG ASP A 33 5.568 22.429 -21.548 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.219 21.352 -22.074 1.00 0.00 O ATOM 475 OD2 ASP A 33 5.301 23.548 -22.036 1.00 0.00 O ATOM 0 H ASP A 33 7.813 20.256 -21.184 1.00 0.00 H new ATOM 0 HA ASP A 33 8.248 23.172 -20.888 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.005 21.539 -19.652 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.166 23.284 -19.680 1.00 0.00 H new ATOM 480 N CYS A 34 8.661 20.656 -18.833 1.00 0.00 N ATOM 481 CA CYS A 34 9.314 20.238 -17.598 1.00 0.00 C ATOM 482 C CYS A 34 10.829 20.386 -17.706 1.00 0.00 C ATOM 483 O CYS A 34 11.440 21.171 -16.982 1.00 0.00 O ATOM 484 CB CYS A 34 8.954 18.787 -17.273 1.00 0.00 C ATOM 485 SG CYS A 34 9.405 18.269 -15.585 1.00 0.00 S ATOM 0 H CYS A 34 8.291 19.889 -19.395 1.00 0.00 H new ATOM 0 HA CYS A 34 8.961 20.883 -16.793 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.881 18.651 -17.409 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.452 18.132 -17.988 1.00 0.00 H new ATOM 490 N GLY A 35 11.429 19.624 -18.616 1.00 0.00 N ATOM 491 CA GLY A 35 12.867 19.686 -18.803 1.00 0.00 C ATOM 492 C GLY A 35 13.568 18.431 -18.322 1.00 0.00 C ATOM 493 O GLY A 35 14.716 18.177 -18.681 1.00 0.00 O ATOM 0 H GLY A 35 10.945 18.965 -19.226 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.087 19.839 -19.860 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.263 20.548 -18.267 1.00 0.00 H new ATOM 497 N ASN A 36 12.875 17.644 -17.504 1.00 0.00 N ATOM 498 CA ASN A 36 13.439 16.410 -16.971 1.00 0.00 C ATOM 499 C ASN A 36 13.087 15.222 -17.861 1.00 0.00 C ATOM 500 O ASN A 36 13.861 14.272 -17.981 1.00 0.00 O ATOM 501 CB ASN A 36 12.930 16.164 -15.549 1.00 0.00 C ATOM 502 CG ASN A 36 13.266 14.773 -15.047 1.00 0.00 C ATOM 503 OD1 ASN A 36 14.316 14.219 -15.375 1.00 0.00 O ATOM 504 ND2 ASN A 36 12.373 14.202 -14.247 1.00 0.00 N ATOM 0 H ASN A 36 11.922 17.840 -17.196 1.00 0.00 H new ATOM 0 HA ASN A 36 14.524 16.516 -16.948 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.364 16.904 -14.877 1.00 0.00 H new ATOM 0 HB3 ASN A 36 11.850 16.305 -15.523 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.544 13.267 -13.878 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.517 14.699 -14.002 1.00 0.00 H new ATOM 511 N GLY A 37 11.914 15.282 -18.484 1.00 0.00 N ATOM 512 CA GLY A 37 11.480 14.206 -19.356 1.00 0.00 C ATOM 513 C GLY A 37 10.349 13.395 -18.756 1.00 0.00 C ATOM 514 O GLY A 37 10.319 12.172 -18.882 1.00 0.00 O ATOM 0 H GLY A 37 11.256 16.057 -18.400 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.158 14.623 -20.310 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.324 13.548 -19.564 1.00 0.00 H new ATOM 518 N ALA A 38 9.416 14.078 -18.101 1.00 0.00 N ATOM 519 CA ALA A 38 8.277 13.414 -17.480 1.00 0.00 C ATOM 520 C ALA A 38 6.960 13.960 -18.021 1.00 0.00 C ATOM 521 O ALA A 38 5.988 13.221 -18.179 1.00 0.00 O ATOM 522 CB ALA A 38 8.334 13.571 -15.967 1.00 0.00 C ATOM 0 H ALA A 38 9.427 15.092 -17.987 1.00 0.00 H new ATOM 0 HA ALA A 38 8.329 12.353 -17.726 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.477 13.070 -15.517 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.254 13.126 -15.589 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.311 14.630 -15.710 1.00 0.00 H new ATOM 528 N ASP A 39 6.935 15.258 -18.302 1.00 0.00 N ATOM 529 CA ASP A 39 5.737 15.904 -18.827 1.00 0.00 C ATOM 530 C ASP A 39 5.548 15.580 -20.305 1.00 0.00 C ATOM 531 O ASP A 39 4.430 15.613 -20.819 1.00 0.00 O ATOM 532 CB ASP A 39 5.821 17.418 -18.630 1.00 0.00 C ATOM 533 CG ASP A 39 6.740 18.083 -19.637 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.825 17.528 -19.906 1.00 0.00 O ATOM 535 OD2 ASP A 39 6.372 19.158 -20.156 1.00 0.00 O ATOM 0 H ASP A 39 7.730 15.884 -18.175 1.00 0.00 H new ATOM 0 HA ASP A 39 4.877 15.521 -18.278 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.823 17.848 -18.714 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.176 17.631 -17.622 1.00 0.00 H new ATOM 540 N GLU A 40 6.648 15.269 -20.983 1.00 0.00 N ATOM 541 CA GLU A 40 6.602 14.941 -22.403 1.00 0.00 C ATOM 542 C GLU A 40 5.757 13.694 -22.647 1.00 0.00 C ATOM 543 O GLU A 40 5.203 13.510 -23.730 1.00 0.00 O ATOM 544 CB GLU A 40 8.017 14.726 -22.946 1.00 0.00 C ATOM 545 CG GLU A 40 8.726 16.015 -23.326 1.00 0.00 C ATOM 546 CD GLU A 40 7.983 16.797 -24.392 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.102 17.604 -24.030 1.00 0.00 O ATOM 548 OE2 GLU A 40 8.284 16.601 -25.588 1.00 0.00 O ATOM 0 H GLU A 40 7.581 15.237 -20.572 1.00 0.00 H new ATOM 0 HA GLU A 40 6.142 15.778 -22.928 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.610 14.203 -22.195 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.967 14.078 -23.821 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.841 16.637 -22.438 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.729 15.782 -23.684 1.00 0.00 H new ATOM 555 N GLU A 41 5.664 12.842 -21.631 1.00 0.00 N ATOM 556 CA GLU A 41 4.888 11.612 -21.736 1.00 0.00 C ATOM 557 C GLU A 41 3.395 11.898 -21.606 1.00 0.00 C ATOM 558 O GLU A 41 2.969 13.052 -21.626 1.00 0.00 O ATOM 559 CB GLU A 41 5.323 10.615 -20.660 1.00 0.00 C ATOM 560 CG GLU A 41 6.827 10.413 -20.590 1.00 0.00 C ATOM 561 CD GLU A 41 7.370 9.657 -21.786 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.564 9.262 -22.654 1.00 0.00 O ATOM 563 OE2 GLU A 41 8.602 9.459 -21.855 1.00 0.00 O ATOM 0 H GLU A 41 6.116 12.981 -20.727 1.00 0.00 H new ATOM 0 HA GLU A 41 5.073 11.179 -22.719 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.966 10.961 -19.690 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.844 9.655 -20.852 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.318 11.384 -20.525 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.075 9.869 -19.678 1.00 0.00 H new ATOM 570 N ASN A 42 2.604 10.838 -21.473 1.00 0.00 N ATOM 571 CA ASN A 42 1.158 10.975 -21.340 1.00 0.00 C ATOM 572 C ASN A 42 0.552 11.588 -22.599 1.00 0.00 C ATOM 573 O ASN A 42 -0.556 12.124 -22.570 1.00 0.00 O ATOM 574 CB ASN A 42 0.816 11.837 -20.124 1.00 0.00 C ATOM 575 CG ASN A 42 1.578 11.415 -18.883 1.00 0.00 C ATOM 576 OD1 ASN A 42 1.291 10.377 -18.287 1.00 0.00 O ATOM 577 ND2 ASN A 42 2.556 12.222 -18.487 1.00 0.00 N ATOM 0 H ASN A 42 2.940 9.875 -21.454 1.00 0.00 H new ATOM 0 HA ASN A 42 0.735 9.980 -21.202 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.040 12.880 -20.347 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.254 11.776 -19.928 1.00 0.00 H new ATOM 0 HD21 ASN A 42 3.104 11.991 -17.658 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.759 13.073 -19.012 1.00 0.00 H new ATOM 584 N CYS A 43 1.286 11.503 -23.704 1.00 0.00 N ATOM 585 CA CYS A 43 0.822 12.049 -24.974 1.00 0.00 C ATOM 586 C CYS A 43 1.466 11.316 -26.148 1.00 0.00 C ATOM 587 O CYS A 43 1.532 11.840 -27.259 1.00 0.00 O ATOM 588 CB CYS A 43 1.138 13.543 -25.057 1.00 0.00 C ATOM 589 SG CYS A 43 -0.329 14.620 -24.965 1.00 0.00 S ATOM 0 H CYS A 43 2.204 11.061 -23.745 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.258 11.910 -25.028 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.819 13.805 -24.247 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.663 13.741 -25.992 1.00 0.00 H new ATOM 594 N GLY A 44 1.939 10.100 -25.892 1.00 0.00 N ATOM 595 CA GLY A 44 2.570 9.315 -26.936 1.00 0.00 C ATOM 596 C GLY A 44 1.765 8.084 -27.303 1.00 0.00 C ATOM 597 O GLY A 44 1.742 7.130 -26.527 1.00 0.00 O ATOM 0 H GLY A 44 1.896 9.645 -24.980 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.704 9.935 -27.822 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.564 9.011 -26.607 1.00 0.00 H new