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 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -51:sc= 1.08 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.912 K(o=-0.91,f=-7.4!) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.924 21.075 -12.307 1.00 0.00 N ATOM 144 CA GLY A 11 -5.466 19.851 -12.939 1.00 0.00 C ATOM 145 C GLY A 11 -3.968 19.841 -13.166 1.00 0.00 C ATOM 146 O GLY A 11 -3.504 19.613 -14.284 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.742 18.999 -12.317 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.976 19.726 -13.894 1.00 0.00 H new ATOM 150 N TYR A 12 -3.208 20.091 -12.106 1.00 0.00 N ATOM 151 CA TYR A 12 -1.753 20.115 -12.196 1.00 0.00 C ATOM 152 C TYR A 12 -1.161 18.769 -11.790 1.00 0.00 C ATOM 153 O TYR A 12 -1.798 17.982 -11.089 1.00 0.00 O ATOM 154 CB TYR A 12 -1.184 21.223 -11.309 1.00 0.00 C ATOM 155 CG TYR A 12 -1.386 22.612 -11.872 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.660 23.097 -12.138 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.301 23.440 -12.135 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.849 24.365 -12.653 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.481 24.710 -12.649 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.756 25.168 -12.907 1.00 0.00 C ATOM 161 OH TYR A 12 -1.940 26.432 -13.418 1.00 0.00 O ATOM 0 H TYR A 12 -3.576 20.280 -11.174 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.482 20.314 -13.233 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.652 21.167 -10.326 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.118 21.050 -11.165 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.518 22.472 -11.939 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.699 23.085 -11.934 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.847 24.726 -12.856 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.373 25.341 -12.848 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.070 26.866 -13.538 1.00 0.00 H new ATOM 171 N PHE A 13 0.064 18.510 -12.235 1.00 0.00 N ATOM 172 CA PHE A 13 0.745 17.260 -11.919 1.00 0.00 C ATOM 173 C PHE A 13 2.222 17.504 -11.623 1.00 0.00 C ATOM 174 O PHE A 13 2.807 18.504 -12.040 1.00 0.00 O ATOM 175 CB PHE A 13 0.602 16.270 -13.078 1.00 0.00 C ATOM 176 CG PHE A 13 1.740 16.325 -14.056 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.984 17.474 -14.792 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.566 15.228 -14.241 1.00 0.00 C ATOM 179 CE1 PHE A 13 3.031 17.528 -15.693 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.615 15.276 -15.140 1.00 0.00 C ATOM 181 CZ PHE A 13 3.846 16.427 -15.868 1.00 0.00 C ATOM 0 H PHE A 13 0.606 19.150 -12.816 1.00 0.00 H new ATOM 0 HA PHE A 13 0.280 16.837 -11.029 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.528 15.260 -12.675 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.330 16.472 -13.605 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.349 18.337 -14.660 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.388 14.325 -13.676 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.211 18.430 -16.259 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.253 14.415 -15.273 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.663 16.466 -16.573 1.00 0.00 H new ATOM 191 N PRO A 14 2.839 16.569 -10.885 1.00 0.00 N ATOM 192 CA PRO A 14 4.255 16.660 -10.516 1.00 0.00 C ATOM 193 C PRO A 14 5.179 16.466 -11.712 1.00 0.00 C ATOM 194 O PRO A 14 4.913 15.643 -12.589 1.00 0.00 O ATOM 195 CB PRO A 14 4.433 15.519 -9.511 1.00 0.00 C ATOM 196 CG PRO A 14 3.365 14.539 -9.858 1.00 0.00 C ATOM 197 CD PRO A 14 2.202 15.352 -10.355 1.00 0.00 C ATOM 0 HA PRO A 14 4.510 17.642 -10.117 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.423 15.071 -9.592 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.327 15.874 -8.486 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.709 13.842 -10.622 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.083 13.945 -8.989 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.642 14.823 -11.126 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.501 15.582 -9.553 1.00 0.00 H new ATOM 205 N CYS A 15 6.267 17.228 -11.743 1.00 0.00 N ATOM 206 CA CYS A 15 7.233 17.140 -12.833 1.00 0.00 C ATOM 207 C CYS A 15 8.123 15.911 -12.673 1.00 0.00 C ATOM 208 O CYS A 15 9.345 16.023 -12.594 1.00 0.00 O ATOM 209 CB CYS A 15 8.093 18.404 -12.882 1.00 0.00 C ATOM 210 SG CYS A 15 8.390 19.035 -14.565 1.00 0.00 S ATOM 0 H CYS A 15 6.502 17.914 -11.026 1.00 0.00 H new ATOM 0 HA CYS A 15 6.681 17.047 -13.769 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.609 19.183 -12.293 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.053 18.197 -12.408 1.00 0.00 H new ATOM 215 N GLY A 16 7.500 14.737 -12.625 1.00 0.00 N ATOM 216 CA GLY A 16 8.250 13.504 -12.475 1.00 0.00 C ATOM 217 C GLY A 16 8.780 13.316 -11.068 1.00 0.00 C ATOM 218 O GLY A 16 8.031 12.967 -10.157 1.00 0.00 O ATOM 0 H GLY A 16 6.489 14.618 -12.687 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.611 12.660 -12.735 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.084 13.502 -13.177 1.00 0.00 H new ATOM 222 N ASN A 17 10.077 13.546 -10.890 1.00 0.00 N ATOM 223 CA ASN A 17 10.708 13.397 -9.583 1.00 0.00 C ATOM 224 C ASN A 17 10.871 14.751 -8.901 1.00 0.00 C ATOM 225 O ASN A 17 10.938 14.837 -7.674 1.00 0.00 O ATOM 226 CB ASN A 17 12.071 12.718 -9.726 1.00 0.00 C ATOM 227 CG ASN A 17 11.978 11.207 -9.627 1.00 0.00 C ATOM 228 OD1 ASN A 17 12.155 10.633 -8.553 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.699 10.557 -10.751 1.00 0.00 N ATOM 0 H ASN A 17 10.712 13.836 -11.634 1.00 0.00 H new ATOM 0 HA ASN A 17 10.062 12.774 -8.964 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.510 12.990 -10.686 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.742 13.089 -8.951 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.624 9.540 -10.747 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.560 11.075 -11.619 1.00 0.00 H new ATOM 236 N LEU A 18 10.932 15.808 -9.703 1.00 0.00 N ATOM 237 CA LEU A 18 11.087 17.160 -9.177 1.00 0.00 C ATOM 238 C LEU A 18 9.866 17.569 -8.359 1.00 0.00 C ATOM 239 O LEU A 18 8.903 16.811 -8.239 1.00 0.00 O ATOM 240 CB LEU A 18 11.303 18.152 -10.321 1.00 0.00 C ATOM 241 CG LEU A 18 12.755 18.386 -10.741 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.815 19.046 -12.110 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.480 19.233 -9.706 1.00 0.00 C ATOM 0 H LEU A 18 10.877 15.755 -10.720 1.00 0.00 H new ATOM 0 HA LEU A 18 11.960 17.171 -8.524 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.746 17.801 -11.190 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.871 19.110 -10.031 1.00 0.00 H new ATOM 0 HG LEU A 18 13.255 17.419 -10.804 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.856 19.205 -12.392 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.334 18.402 -12.846 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.298 20.005 -12.074 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.512 19.389 -10.022 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.980 20.197 -9.610 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.469 18.721 -8.744 1.00 0.00 H new ATOM 255 N THR A 19 9.912 18.774 -7.798 1.00 0.00 N ATOM 256 CA THR A 19 8.810 19.284 -6.992 1.00 0.00 C ATOM 257 C THR A 19 8.072 20.404 -7.717 1.00 0.00 C ATOM 258 O THR A 19 7.409 21.231 -7.090 1.00 0.00 O ATOM 259 CB THR A 19 9.305 19.807 -5.631 1.00 0.00 C ATOM 260 OG1 THR A 19 8.191 20.212 -4.827 1.00 0.00 O ATOM 261 CG2 THR A 19 10.256 20.979 -5.815 1.00 0.00 C ATOM 0 H THR A 19 10.701 19.414 -7.887 1.00 0.00 H new ATOM 0 HA THR A 19 8.127 18.451 -6.826 1.00 0.00 H new ATOM 0 HB THR A 19 9.840 19.000 -5.130 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.617 20.815 -5.344 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.592 21.331 -4.840 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.117 20.660 -6.402 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.741 21.787 -6.335 1.00 0.00 H new ATOM 269 N LYS A 20 8.191 20.426 -9.040 1.00 0.00 N ATOM 270 CA LYS A 20 7.533 21.444 -9.851 1.00 0.00 C ATOM 271 C LYS A 20 6.165 20.963 -10.324 1.00 0.00 C ATOM 272 O LYS A 20 6.012 19.818 -10.750 1.00 0.00 O ATOM 273 CB LYS A 20 8.404 21.805 -11.057 1.00 0.00 C ATOM 274 CG LYS A 20 7.697 22.682 -12.076 1.00 0.00 C ATOM 275 CD LYS A 20 8.686 23.513 -12.877 1.00 0.00 C ATOM 276 CE LYS A 20 7.975 24.434 -13.856 1.00 0.00 C ATOM 277 NZ LYS A 20 8.508 25.823 -13.798 1.00 0.00 N ATOM 0 H LYS A 20 8.737 19.750 -9.574 1.00 0.00 H new ATOM 0 HA LYS A 20 7.392 22.331 -9.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.300 22.318 -10.707 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.733 20.887 -11.545 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.113 22.058 -12.752 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.995 23.342 -11.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.299 24.106 -12.198 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.361 22.853 -13.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.087 24.044 -14.868 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.908 24.445 -13.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.997 26.420 -14.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.379 26.205 -12.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.521 25.816 -14.034 1.00 0.00 H new ATOM 291 N CYS A 21 5.174 21.845 -10.247 1.00 0.00 N ATOM 292 CA CYS A 21 3.819 21.511 -10.668 1.00 0.00 C ATOM 293 C CYS A 21 3.478 22.188 -11.992 1.00 0.00 C ATOM 294 O CYS A 21 3.564 23.410 -12.118 1.00 0.00 O ATOM 295 CB CYS A 21 2.812 21.930 -9.595 1.00 0.00 C ATOM 296 SG CYS A 21 2.427 20.622 -8.386 1.00 0.00 S ATOM 0 H CYS A 21 5.284 22.797 -9.897 1.00 0.00 H new ATOM 0 HA CYS A 21 3.764 20.431 -10.807 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.203 22.798 -9.064 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.888 22.244 -10.081 1.00 0.00 H new ATOM 0 HG CYS A 21 1.569 21.072 -7.519 1.00 0.00 H new ATOM 301 N LEU A 22 3.093 21.386 -12.978 1.00 0.00 N ATOM 302 CA LEU A 22 2.739 21.906 -14.294 1.00 0.00 C ATOM 303 C LEU A 22 1.224 21.991 -14.457 1.00 0.00 C ATOM 304 O LEU A 22 0.465 21.257 -13.824 1.00 0.00 O ATOM 305 CB LEU A 22 3.332 21.021 -15.391 1.00 0.00 C ATOM 306 CG LEU A 22 4.786 21.306 -15.771 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.516 20.012 -16.096 1.00 0.00 C ATOM 308 CD2 LEU A 22 4.850 22.267 -16.949 1.00 0.00 C ATOM 0 H LEU A 22 3.018 20.372 -12.891 1.00 0.00 H new ATOM 0 HA LEU A 22 3.153 22.911 -14.383 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.258 19.982 -15.071 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.717 21.124 -16.285 1.00 0.00 H new ATOM 0 HG LEU A 22 5.280 21.773 -14.919 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.549 20.234 -16.364 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.500 19.357 -15.225 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.023 19.516 -16.932 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.892 22.459 -17.206 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.340 21.827 -17.806 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.364 23.205 -16.680 1.00 0.00 H new ATOM 320 N PRO A 23 0.773 22.906 -15.328 1.00 0.00 N ATOM 321 CA PRO A 23 -0.654 23.106 -15.596 1.00 0.00 C ATOM 322 C PRO A 23 -1.271 21.936 -16.356 1.00 0.00 C ATOM 323 O PRO A 23 -0.559 21.073 -16.869 1.00 0.00 O ATOM 324 CB PRO A 23 -0.679 24.373 -16.455 1.00 0.00 C ATOM 325 CG PRO A 23 0.660 24.416 -17.106 1.00 0.00 C ATOM 326 CD PRO A 23 1.620 23.815 -16.117 1.00 0.00 C ATOM 0 HA PRO A 23 -1.234 23.186 -14.677 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.478 24.334 -17.195 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.852 25.261 -15.846 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.658 23.854 -18.040 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.942 25.440 -17.351 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.428 23.280 -16.616 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.082 24.578 -15.491 1.00 0.00 H new ATOM 334 N ARG A 24 -2.598 21.914 -16.423 1.00 0.00 N ATOM 335 CA ARG A 24 -3.311 20.850 -17.119 1.00 0.00 C ATOM 336 C ARG A 24 -3.195 21.017 -18.632 1.00 0.00 C ATOM 337 O ARG A 24 -3.362 20.059 -19.386 1.00 0.00 O ATOM 338 CB ARG A 24 -4.784 20.839 -16.708 1.00 0.00 C ATOM 339 CG ARG A 24 -5.593 21.975 -17.312 1.00 0.00 C ATOM 340 CD ARG A 24 -6.279 21.546 -18.600 1.00 0.00 C ATOM 341 NE ARG A 24 -7.710 21.837 -18.582 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.608 21.068 -17.976 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.225 19.969 -17.342 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.893 21.399 -18.003 1.00 0.00 N ATOM 0 H ARG A 24 -3.201 22.621 -16.003 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.856 19.900 -16.839 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.228 19.889 -17.006 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.850 20.895 -15.621 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.341 22.312 -16.595 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.938 22.823 -17.512 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.816 22.056 -19.444 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.128 20.477 -18.752 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.038 22.676 -19.061 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.238 19.711 -17.318 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.917 19.381 -16.878 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.192 22.244 -18.489 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.582 20.808 -17.537 1.00 0.00 H new ATOM 358 N ALA A 25 -2.908 22.239 -19.067 1.00 0.00 N ATOM 359 CA ALA A 25 -2.769 22.531 -20.488 1.00 0.00 C ATOM 360 C ALA A 25 -1.529 21.858 -21.068 1.00 0.00 C ATOM 361 O ALA A 25 -1.374 21.764 -22.285 1.00 0.00 O ATOM 362 CB ALA A 25 -2.709 24.035 -20.714 1.00 0.00 C ATOM 0 H ALA A 25 -2.767 23.043 -18.455 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.642 22.131 -21.003 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.605 24.239 -21.780 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.625 24.495 -20.344 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.854 24.449 -20.180 1.00 0.00 H new ATOM 368 N PHE A 26 -0.649 21.391 -20.188 1.00 0.00 N ATOM 369 CA PHE A 26 0.578 20.727 -20.613 1.00 0.00 C ATOM 370 C PHE A 26 0.266 19.527 -21.503 1.00 0.00 C ATOM 371 O PHE A 26 1.111 19.080 -22.280 1.00 0.00 O ATOM 372 CB PHE A 26 1.387 20.277 -19.396 1.00 0.00 C ATOM 373 CG PHE A 26 1.000 18.919 -18.886 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.289 18.674 -18.438 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.923 17.886 -18.854 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.649 17.425 -17.969 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.569 16.635 -18.387 1.00 0.00 C ATOM 378 CZ PHE A 26 0.281 16.404 -17.942 1.00 0.00 C ATOM 0 H PHE A 26 -0.763 21.460 -19.177 1.00 0.00 H new ATOM 0 HA PHE A 26 1.168 21.441 -21.188 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.445 20.270 -19.656 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.260 21.006 -18.596 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.020 19.469 -18.456 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.932 18.061 -19.198 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.657 17.247 -17.624 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.298 15.838 -18.370 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.002 15.428 -17.574 1.00 0.00 H new ATOM 388 N HIS A 27 -0.952 19.009 -21.383 1.00 0.00 N ATOM 389 CA HIS A 27 -1.375 17.860 -22.175 1.00 0.00 C ATOM 390 C HIS A 27 -1.222 18.143 -23.667 1.00 0.00 C ATOM 391 O HIS A 27 -2.024 18.867 -24.258 1.00 0.00 O ATOM 392 CB HIS A 27 -2.828 17.503 -21.859 1.00 0.00 C ATOM 393 CG HIS A 27 -3.417 16.497 -22.800 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.621 16.685 -23.445 1.00 0.00 N ATOM 395 CD2 HIS A 27 -2.958 15.290 -23.205 1.00 0.00 C ATOM 396 CE1 HIS A 27 -4.879 15.635 -24.205 1.00 0.00 C ATOM 397 NE2 HIS A 27 -3.885 14.774 -24.077 1.00 0.00 N ATOM 0 H HIS A 27 -1.663 19.367 -20.745 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.736 17.016 -21.915 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.885 17.114 -20.842 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.431 18.411 -21.887 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.035 14.820 -22.899 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.753 15.503 -24.825 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.817 13.872 -24.549 1.00 0.00 H new ATOM 405 N CYS A 28 -0.187 17.567 -24.270 1.00 0.00 N ATOM 406 CA CYS A 28 0.073 17.758 -25.692 1.00 0.00 C ATOM 407 C CYS A 28 0.088 19.242 -26.048 1.00 0.00 C ATOM 408 O CYS A 28 -0.935 19.809 -26.432 1.00 0.00 O ATOM 409 CB CYS A 28 -0.985 17.033 -26.527 1.00 0.00 C ATOM 410 SG CYS A 28 -0.631 15.267 -26.804 1.00 0.00 S ATOM 0 H CYS A 28 0.485 16.964 -23.796 1.00 0.00 H new ATOM 0 HA CYS A 28 1.054 17.339 -25.916 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.951 17.126 -26.030 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.074 17.531 -27.493 1.00 0.00 H new ATOM 415 N ASP A 29 1.254 19.863 -25.917 1.00 0.00 N ATOM 416 CA ASP A 29 1.404 21.281 -26.226 1.00 0.00 C ATOM 417 C ASP A 29 2.385 21.485 -27.377 1.00 0.00 C ATOM 418 O ASP A 29 2.282 22.454 -28.128 1.00 0.00 O ATOM 419 CB ASP A 29 1.881 22.046 -24.991 1.00 0.00 C ATOM 420 CG ASP A 29 2.961 21.303 -24.230 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.992 20.962 -24.846 1.00 0.00 O ATOM 422 OD2 ASP A 29 2.775 21.061 -23.019 1.00 0.00 O ATOM 0 H ASP A 29 2.110 19.408 -25.599 1.00 0.00 H new ATOM 0 HA ASP A 29 0.431 21.667 -26.529 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.261 23.021 -25.296 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.034 22.227 -24.330 1.00 0.00 H new ATOM 427 N GLY A 30 3.336 20.566 -27.508 1.00 0.00 N ATOM 428 CA GLY A 30 4.322 20.664 -28.568 1.00 0.00 C ATOM 429 C GLY A 30 5.609 21.318 -28.104 1.00 0.00 C ATOM 430 O GLY A 30 6.230 22.080 -28.846 1.00 0.00 O ATOM 0 H GLY A 30 3.441 19.755 -26.899 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.542 19.667 -28.949 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.905 21.237 -29.396 1.00 0.00 H new ATOM 434 N LYS A 31 6.011 21.022 -26.873 1.00 0.00 N ATOM 435 CA LYS A 31 7.231 21.586 -26.310 1.00 0.00 C ATOM 436 C LYS A 31 7.466 21.071 -24.893 1.00 0.00 C ATOM 437 O LYS A 31 6.519 20.850 -24.138 1.00 0.00 O ATOM 438 CB LYS A 31 7.155 23.115 -26.301 1.00 0.00 C ATOM 439 CG LYS A 31 5.843 23.655 -25.761 1.00 0.00 C ATOM 440 CD LYS A 31 5.882 25.167 -25.610 1.00 0.00 C ATOM 441 CE LYS A 31 6.386 25.577 -24.235 1.00 0.00 C ATOM 442 NZ LYS A 31 5.284 26.082 -23.369 1.00 0.00 N ATOM 0 H LYS A 31 5.509 20.394 -26.246 1.00 0.00 H new ATOM 0 HA LYS A 31 8.067 21.273 -26.935 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.975 23.508 -25.700 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.300 23.484 -27.317 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.030 23.376 -26.432 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.630 23.197 -24.795 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.528 25.594 -26.377 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.884 25.576 -25.770 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.864 24.724 -23.754 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.147 26.350 -24.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.668 26.351 -22.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.844 26.912 -23.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.570 25.336 -23.245 1.00 0.00 H new ATOM 456 N ASP A 32 8.732 20.883 -24.539 1.00 0.00 N ATOM 457 CA ASP A 32 9.091 20.396 -23.212 1.00 0.00 C ATOM 458 C ASP A 32 8.889 21.484 -22.161 1.00 0.00 C ATOM 459 O ASP A 32 9.403 22.594 -22.296 1.00 0.00 O ATOM 460 CB ASP A 32 10.544 19.918 -23.196 1.00 0.00 C ATOM 461 CG ASP A 32 10.955 19.272 -24.505 1.00 0.00 C ATOM 462 OD1 ASP A 32 10.115 18.575 -25.111 1.00 0.00 O ATOM 463 OD2 ASP A 32 12.117 19.463 -24.921 1.00 0.00 O ATOM 0 H ASP A 32 9.527 21.060 -25.152 1.00 0.00 H new ATOM 0 HA ASP A 32 8.438 19.557 -22.971 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.200 20.764 -22.990 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.680 19.204 -22.383 1.00 0.00 H new ATOM 468 N ASP A 33 8.137 21.157 -21.116 1.00 0.00 N ATOM 469 CA ASP A 33 7.867 22.106 -20.042 1.00 0.00 C ATOM 470 C ASP A 33 8.617 21.716 -18.772 1.00 0.00 C ATOM 471 O ASP A 33 8.817 22.541 -17.879 1.00 0.00 O ATOM 472 CB ASP A 33 6.365 22.176 -19.761 1.00 0.00 C ATOM 473 CG ASP A 33 5.542 22.271 -21.031 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.372 21.234 -21.705 1.00 0.00 O ATOM 475 OD2 ASP A 33 5.070 23.382 -21.351 1.00 0.00 O ATOM 0 H ASP A 33 7.704 20.242 -20.990 1.00 0.00 H new ATOM 0 HA ASP A 33 8.215 23.088 -20.361 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.062 21.292 -19.200 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.156 23.040 -19.131 1.00 0.00 H new ATOM 480 N CYS A 34 9.028 20.455 -18.696 1.00 0.00 N ATOM 481 CA CYS A 34 9.754 19.955 -17.536 1.00 0.00 C ATOM 482 C CYS A 34 11.259 20.126 -17.720 1.00 0.00 C ATOM 483 O CYS A 34 11.898 20.904 -17.012 1.00 0.00 O ATOM 484 CB CYS A 34 9.423 18.481 -17.297 1.00 0.00 C ATOM 485 SG CYS A 34 9.660 17.934 -15.575 1.00 0.00 S ATOM 0 H CYS A 34 8.870 19.760 -19.426 1.00 0.00 H new ATOM 0 HA CYS A 34 9.444 20.536 -16.667 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.387 18.301 -17.585 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.046 17.870 -17.950 1.00 0.00 H new ATOM 490 N GLY A 35 11.820 19.394 -18.678 1.00 0.00 N ATOM 491 CA GLY A 35 13.245 19.479 -18.939 1.00 0.00 C ATOM 492 C GLY A 35 13.935 18.134 -18.830 1.00 0.00 C ATOM 493 O GLY A 35 14.955 17.898 -19.476 1.00 0.00 O ATOM 0 H GLY A 35 11.313 18.744 -19.278 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.405 19.886 -19.937 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.700 20.175 -18.234 1.00 0.00 H new ATOM 497 N ASN A 36 13.379 17.250 -18.008 1.00 0.00 N ATOM 498 CA ASN A 36 13.950 15.921 -17.815 1.00 0.00 C ATOM 499 C ASN A 36 13.290 14.905 -18.742 1.00 0.00 C ATOM 500 O ASN A 36 13.866 13.863 -19.048 1.00 0.00 O ATOM 501 CB ASN A 36 13.788 15.481 -16.359 1.00 0.00 C ATOM 502 CG ASN A 36 12.389 15.733 -15.831 1.00 0.00 C ATOM 503 OD1 ASN A 36 11.403 15.562 -16.548 1.00 0.00 O ATOM 504 ND2 ASN A 36 12.297 16.142 -14.571 1.00 0.00 N ATOM 0 H ASN A 36 12.534 17.429 -17.465 1.00 0.00 H new ATOM 0 HA ASN A 36 15.012 15.970 -18.057 1.00 0.00 H new ATOM 0 HB2 ASN A 36 14.019 14.419 -16.275 1.00 0.00 H new ATOM 0 HB3 ASN A 36 14.509 16.014 -15.739 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.382 16.328 -14.161 1.00 0.00 H new ATOM 0 HD22 ASN A 36 13.141 16.270 -14.014 1.00 0.00 H new ATOM 511 N GLY A 37 12.077 15.219 -19.186 1.00 0.00 N ATOM 512 CA GLY A 37 11.358 14.324 -20.074 1.00 0.00 C ATOM 513 C GLY A 37 10.256 13.563 -19.363 1.00 0.00 C ATOM 514 O GLY A 37 10.029 12.385 -19.639 1.00 0.00 O ATOM 0 H GLY A 37 11.579 16.077 -18.947 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.928 14.899 -20.894 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.058 13.615 -20.515 1.00 0.00 H new ATOM 518 N ALA A 38 9.572 14.236 -18.444 1.00 0.00 N ATOM 519 CA ALA A 38 8.488 13.616 -17.692 1.00 0.00 C ATOM 520 C ALA A 38 7.131 14.135 -18.154 1.00 0.00 C ATOM 521 O ALA A 38 6.164 13.379 -18.242 1.00 0.00 O ATOM 522 CB ALA A 38 8.671 13.865 -16.202 1.00 0.00 C ATOM 0 H ALA A 38 9.749 15.211 -18.202 1.00 0.00 H new ATOM 0 HA ALA A 38 8.518 12.542 -17.877 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.855 13.397 -15.652 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.620 13.439 -15.876 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.670 14.938 -16.010 1.00 0.00 H new ATOM 528 N ASP A 39 7.067 15.429 -18.448 1.00 0.00 N ATOM 529 CA ASP A 39 5.828 16.050 -18.902 1.00 0.00 C ATOM 530 C ASP A 39 5.597 15.780 -20.386 1.00 0.00 C ATOM 531 O ASP A 39 4.461 15.785 -20.858 1.00 0.00 O ATOM 532 CB ASP A 39 5.863 17.557 -18.645 1.00 0.00 C ATOM 533 CG ASP A 39 6.747 18.293 -19.633 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.928 17.909 -19.773 1.00 0.00 O ATOM 535 OD2 ASP A 39 6.259 19.251 -20.266 1.00 0.00 O ATOM 0 H ASP A 39 7.859 16.068 -18.380 1.00 0.00 H new ATOM 0 HA ASP A 39 5.004 15.613 -18.338 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.850 17.956 -18.701 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.223 17.742 -17.633 1.00 0.00 H new ATOM 540 N GLU A 40 6.683 15.545 -21.116 1.00 0.00 N ATOM 541 CA GLU A 40 6.598 15.275 -22.546 1.00 0.00 C ATOM 542 C GLU A 40 5.861 13.965 -22.810 1.00 0.00 C ATOM 543 O GLU A 40 5.237 13.792 -23.856 1.00 0.00 O ATOM 544 CB GLU A 40 7.998 15.218 -23.161 1.00 0.00 C ATOM 545 CG GLU A 40 8.578 16.586 -23.483 1.00 0.00 C ATOM 546 CD GLU A 40 7.679 17.401 -24.391 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.813 17.275 -25.627 1.00 0.00 O ATOM 548 OE2 GLU A 40 6.842 18.166 -23.868 1.00 0.00 O ATOM 0 H GLU A 40 7.631 15.536 -20.741 1.00 0.00 H new ATOM 0 HA GLU A 40 6.038 16.087 -23.010 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.667 14.702 -22.473 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.961 14.624 -24.074 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.744 17.134 -22.555 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.551 16.461 -23.958 1.00 0.00 H new ATOM 555 N GLU A 41 5.940 13.046 -21.853 1.00 0.00 N ATOM 556 CA GLU A 41 5.282 11.751 -21.982 1.00 0.00 C ATOM 557 C GLU A 41 3.771 11.890 -21.824 1.00 0.00 C ATOM 558 O GLU A 41 3.240 12.999 -21.785 1.00 0.00 O ATOM 559 CB GLU A 41 5.827 10.770 -20.941 1.00 0.00 C ATOM 560 CG GLU A 41 7.344 10.761 -20.850 1.00 0.00 C ATOM 561 CD GLU A 41 8.004 10.326 -22.144 1.00 0.00 C ATOM 562 OE1 GLU A 41 7.283 9.852 -23.047 1.00 0.00 O ATOM 563 OE2 GLU A 41 9.241 10.459 -22.253 1.00 0.00 O ATOM 0 H GLU A 41 6.453 13.174 -20.981 1.00 0.00 H new ATOM 0 HA GLU A 41 5.491 11.364 -22.979 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.414 11.023 -19.964 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.480 9.766 -21.184 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.694 11.759 -20.586 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.652 10.092 -20.047 1.00 0.00 H new ATOM 570 N ASN A 42 3.084 10.756 -21.733 1.00 0.00 N ATOM 571 CA ASN A 42 1.634 10.751 -21.580 1.00 0.00 C ATOM 572 C ASN A 42 0.956 11.365 -22.801 1.00 0.00 C ATOM 573 O ASN A 42 -0.196 11.794 -22.735 1.00 0.00 O ATOM 574 CB ASN A 42 1.231 11.518 -20.319 1.00 0.00 C ATOM 575 CG ASN A 42 0.657 10.609 -19.249 1.00 0.00 C ATOM 576 OD1 ASN A 42 -0.522 10.702 -18.907 1.00 0.00 O ATOM 577 ND2 ASN A 42 1.491 9.725 -18.714 1.00 0.00 N ATOM 0 H ASN A 42 3.508 9.829 -21.763 1.00 0.00 H new ATOM 0 HA ASN A 42 1.307 9.715 -21.487 1.00 0.00 H new ATOM 0 HB2 ASN A 42 2.101 12.040 -19.920 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.495 12.279 -20.579 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.162 9.088 -17.989 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.460 9.683 -19.028 1.00 0.00 H new ATOM 584 N CYS A 43 1.678 11.403 -23.916 1.00 0.00 N ATOM 585 CA CYS A 43 1.148 11.964 -25.152 1.00 0.00 C ATOM 586 C CYS A 43 1.839 11.351 -26.367 1.00 0.00 C ATOM 587 O CYS A 43 1.847 11.935 -27.450 1.00 0.00 O ATOM 588 CB CYS A 43 1.324 13.483 -25.164 1.00 0.00 C ATOM 589 SG CYS A 43 -0.238 14.413 -25.044 1.00 0.00 S ATOM 0 H CYS A 43 2.633 11.051 -23.988 1.00 0.00 H new ATOM 0 HA CYS A 43 0.085 11.728 -25.203 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.970 13.770 -24.334 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.837 13.771 -26.082 1.00 0.00 H new ATOM 594 N GLY A 44 2.418 10.169 -26.179 1.00 0.00 N ATOM 595 CA GLY A 44 3.103 9.497 -27.267 1.00 0.00 C ATOM 596 C GLY A 44 2.722 8.034 -27.377 1.00 0.00 C ATOM 597 O GLY A 44 1.548 7.707 -27.209 1.00 0.00 O ATOM 0 H GLY A 44 2.425 9.665 -25.292 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.871 10.001 -28.205 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.180 9.579 -27.120 1.00 0.00 H new