USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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 -42:sc= 0.97 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0914) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.519 USER MOD Single : A 27 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.0022) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -3.69! C(o=-3.7!,f=-4!) USER MOD Single : A 42 ASN : amide:sc= -0.667 K(o=-0.67,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.860 21.211 -11.851 1.00 0.00 N ATOM 144 CA GLY A 11 -5.488 20.483 -13.050 1.00 0.00 C ATOM 145 C GLY A 11 -3.989 20.294 -13.172 1.00 0.00 C ATOM 146 O GLY A 11 -3.522 19.461 -13.950 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.975 19.508 -13.045 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.856 21.018 -13.925 1.00 0.00 H new ATOM 150 N TYR A 12 -3.232 21.070 -12.403 1.00 0.00 N ATOM 151 CA TYR A 12 -1.777 20.987 -12.432 1.00 0.00 C ATOM 152 C TYR A 12 -1.298 19.631 -11.923 1.00 0.00 C ATOM 153 O TYR A 12 -2.023 18.928 -11.218 1.00 0.00 O ATOM 154 CB TYR A 12 -1.165 22.106 -11.588 1.00 0.00 C ATOM 155 CG TYR A 12 -1.203 23.461 -12.259 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.410 24.040 -12.631 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.032 24.161 -12.522 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.449 25.277 -13.245 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.062 25.398 -13.134 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.272 25.952 -13.494 1.00 0.00 C ATOM 161 OH TYR A 12 -1.306 27.185 -14.105 1.00 0.00 O ATOM 0 H TYR A 12 -3.602 21.763 -11.753 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.453 21.102 -13.466 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.696 22.165 -10.638 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.130 21.852 -11.359 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.333 23.514 -12.437 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.918 23.730 -12.243 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.396 25.713 -13.528 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.858 25.929 -13.330 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.393 27.525 -14.206 1.00 0.00 H new ATOM 171 N PHE A 13 -0.072 19.269 -12.286 1.00 0.00 N ATOM 172 CA PHE A 13 0.505 17.998 -11.867 1.00 0.00 C ATOM 173 C PHE A 13 2.005 18.136 -11.622 1.00 0.00 C ATOM 174 O PHE A 13 2.702 18.898 -12.292 1.00 0.00 O ATOM 175 CB PHE A 13 0.247 16.923 -12.925 1.00 0.00 C ATOM 176 CG PHE A 13 1.347 16.806 -13.941 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.628 17.855 -14.802 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.100 15.647 -14.036 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.639 17.749 -15.738 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.113 15.535 -14.970 1.00 0.00 C ATOM 181 CZ PHE A 13 3.383 16.588 -15.822 1.00 0.00 C ATOM 0 H PHE A 13 0.541 19.838 -12.870 1.00 0.00 H new ATOM 0 HA PHE A 13 0.028 17.701 -10.933 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.117 15.961 -12.430 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.688 17.146 -13.438 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.050 18.765 -14.741 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.893 14.821 -13.372 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.847 18.574 -16.404 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.692 14.626 -15.033 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.174 16.504 -16.552 1.00 0.00 H new ATOM 191 N PRO A 14 2.515 17.381 -10.637 1.00 0.00 N ATOM 192 CA PRO A 14 3.937 17.401 -10.280 1.00 0.00 C ATOM 193 C PRO A 14 4.813 16.765 -11.354 1.00 0.00 C ATOM 194 O PRO A 14 4.437 15.765 -11.965 1.00 0.00 O ATOM 195 CB PRO A 14 3.990 16.577 -8.990 1.00 0.00 C ATOM 196 CG PRO A 14 2.806 15.676 -9.067 1.00 0.00 C ATOM 197 CD PRO A 14 1.743 16.449 -9.797 1.00 0.00 C ATOM 0 HA PRO A 14 4.315 18.417 -10.169 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.917 16.008 -8.922 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.944 17.217 -8.109 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.051 14.755 -9.596 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.467 15.392 -8.071 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.112 15.795 -10.398 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.087 16.979 -9.107 1.00 0.00 H new ATOM 205 N CYS A 15 5.984 17.353 -11.579 1.00 0.00 N ATOM 206 CA CYS A 15 6.915 16.845 -12.579 1.00 0.00 C ATOM 207 C CYS A 15 7.284 15.392 -12.291 1.00 0.00 C ATOM 208 O CYS A 15 6.803 14.798 -11.327 1.00 0.00 O ATOM 209 CB CYS A 15 8.179 17.706 -12.614 1.00 0.00 C ATOM 210 SG CYS A 15 8.187 18.961 -13.935 1.00 0.00 S ATOM 0 H CYS A 15 6.310 18.182 -11.082 1.00 0.00 H new ATOM 0 HA CYS A 15 6.425 16.891 -13.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.292 18.206 -11.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.045 17.056 -12.739 1.00 0.00 H new ATOM 215 N GLY A 16 8.141 14.826 -13.135 1.00 0.00 N ATOM 216 CA GLY A 16 8.561 13.449 -12.954 1.00 0.00 C ATOM 217 C GLY A 16 9.064 13.176 -11.551 1.00 0.00 C ATOM 218 O GLY A 16 8.471 12.389 -10.813 1.00 0.00 O ATOM 0 H GLY A 16 8.552 15.297 -13.941 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.724 12.786 -13.172 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.348 13.215 -13.671 1.00 0.00 H new ATOM 222 N ASN A 17 10.163 13.825 -11.181 1.00 0.00 N ATOM 223 CA ASN A 17 10.748 13.646 -9.857 1.00 0.00 C ATOM 224 C ASN A 17 10.824 14.975 -9.112 1.00 0.00 C ATOM 225 O ASN A 17 10.712 15.020 -7.886 1.00 0.00 O ATOM 226 CB ASN A 17 12.144 13.032 -9.972 1.00 0.00 C ATOM 227 CG ASN A 17 12.153 11.551 -9.647 1.00 0.00 C ATOM 228 OD1 ASN A 17 12.254 11.160 -8.484 1.00 0.00 O ATOM 229 ND2 ASN A 17 12.047 10.719 -10.676 1.00 0.00 N ATOM 0 H ASN A 17 10.667 14.480 -11.779 1.00 0.00 H new ATOM 0 HA ASN A 17 10.107 12.969 -9.292 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.521 13.181 -10.984 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.824 13.553 -9.298 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.047 9.711 -10.519 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.965 11.088 -11.624 1.00 0.00 H new ATOM 236 N LEU A 18 11.015 16.057 -9.860 1.00 0.00 N ATOM 237 CA LEU A 18 11.106 17.388 -9.271 1.00 0.00 C ATOM 238 C LEU A 18 9.855 17.711 -8.459 1.00 0.00 C ATOM 239 O LEU A 18 8.928 16.904 -8.378 1.00 0.00 O ATOM 240 CB LEU A 18 11.302 18.439 -10.365 1.00 0.00 C ATOM 241 CG LEU A 18 12.750 18.744 -10.750 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.817 19.346 -12.144 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.387 19.680 -9.732 1.00 0.00 C ATOM 0 H LEU A 18 11.110 16.038 -10.875 1.00 0.00 H new ATOM 0 HA LEU A 18 11.966 17.404 -8.602 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.771 18.108 -11.258 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.831 19.366 -10.039 1.00 0.00 H new ATOM 0 HG LEU A 18 13.309 17.808 -10.754 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.855 19.556 -12.400 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.401 18.642 -12.865 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.243 20.272 -12.168 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.417 19.886 -10.022 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.826 20.614 -9.696 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.374 19.211 -8.748 1.00 0.00 H new ATOM 255 N THR A 19 9.834 18.898 -7.860 1.00 0.00 N ATOM 256 CA THR A 19 8.698 19.328 -7.056 1.00 0.00 C ATOM 257 C THR A 19 7.935 20.456 -7.741 1.00 0.00 C ATOM 258 O THR A 19 7.177 21.186 -7.101 1.00 0.00 O ATOM 259 CB THR A 19 9.145 19.800 -5.659 1.00 0.00 C ATOM 260 OG1 THR A 19 7.999 20.082 -4.848 1.00 0.00 O ATOM 261 CG2 THR A 19 10.018 21.042 -5.761 1.00 0.00 C ATOM 0 H THR A 19 10.592 19.578 -7.917 1.00 0.00 H new ATOM 0 HA THR A 19 8.043 18.464 -6.947 1.00 0.00 H new ATOM 0 HB THR A 19 9.728 19.002 -5.199 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.327 20.552 -5.384 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.321 21.357 -4.762 1.00 0.00 H new ATOM 0 HG22 THR A 19 10.904 20.816 -6.355 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.455 21.844 -6.239 1.00 0.00 H new ATOM 269 N LYS A 20 8.140 20.595 -9.047 1.00 0.00 N ATOM 270 CA LYS A 20 7.470 21.633 -9.821 1.00 0.00 C ATOM 271 C LYS A 20 6.150 21.123 -10.388 1.00 0.00 C ATOM 272 O LYS A 20 6.014 19.940 -10.705 1.00 0.00 O ATOM 273 CB LYS A 20 8.374 22.114 -10.958 1.00 0.00 C ATOM 274 CG LYS A 20 7.669 23.014 -11.957 1.00 0.00 C ATOM 275 CD LYS A 20 8.597 23.431 -13.085 1.00 0.00 C ATOM 276 CE LYS A 20 7.880 24.302 -14.105 1.00 0.00 C ATOM 277 NZ LYS A 20 7.470 25.611 -13.525 1.00 0.00 N ATOM 0 H LYS A 20 8.765 20.001 -9.592 1.00 0.00 H new ATOM 0 HA LYS A 20 7.259 22.469 -9.154 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.222 22.651 -10.534 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.776 21.247 -11.483 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.805 22.494 -12.370 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.294 23.901 -11.447 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.448 23.975 -12.675 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.994 22.543 -13.578 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.534 24.472 -14.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.000 23.777 -14.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.140 26.239 -14.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.701 25.462 -12.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.282 26.047 -13.044 1.00 0.00 H new ATOM 291 N CYS A 21 5.179 22.021 -10.516 1.00 0.00 N ATOM 292 CA CYS A 21 3.869 21.662 -11.047 1.00 0.00 C ATOM 293 C CYS A 21 3.593 22.396 -12.356 1.00 0.00 C ATOM 294 O CYS A 21 3.767 23.612 -12.448 1.00 0.00 O ATOM 295 CB CYS A 21 2.776 21.986 -10.027 1.00 0.00 C ATOM 296 SG CYS A 21 1.936 20.520 -9.346 1.00 0.00 S ATOM 0 H CYS A 21 5.275 23.003 -10.259 1.00 0.00 H new ATOM 0 HA CYS A 21 3.866 20.590 -11.245 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.216 22.553 -9.207 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.034 22.631 -10.498 1.00 0.00 H new ATOM 0 HG CYS A 21 1.031 20.896 -8.492 1.00 0.00 H new ATOM 301 N LEU A 22 3.162 21.649 -13.367 1.00 0.00 N ATOM 302 CA LEU A 22 2.861 22.228 -14.672 1.00 0.00 C ATOM 303 C LEU A 22 1.361 22.459 -14.832 1.00 0.00 C ATOM 304 O LEU A 22 0.538 21.840 -14.158 1.00 0.00 O ATOM 305 CB LEU A 22 3.370 21.313 -15.787 1.00 0.00 C ATOM 306 CG LEU A 22 4.859 21.422 -16.117 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.496 20.042 -16.171 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.061 22.156 -17.434 1.00 0.00 C ATOM 0 H LEU A 22 3.013 20.642 -13.308 1.00 0.00 H new ATOM 0 HA LEU A 22 3.367 23.191 -14.741 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.154 20.281 -15.510 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.801 21.525 -16.692 1.00 0.00 H new ATOM 0 HG LEU A 22 5.346 21.994 -15.327 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.556 20.139 -16.407 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.383 19.551 -15.204 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.006 19.445 -16.940 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.127 22.224 -17.653 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.560 21.611 -18.235 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.641 23.159 -17.360 1.00 0.00 H new ATOM 320 N PRO A 23 0.997 23.369 -15.747 1.00 0.00 N ATOM 321 CA PRO A 23 -0.404 23.700 -16.020 1.00 0.00 C ATOM 322 C PRO A 23 -1.145 22.562 -16.714 1.00 0.00 C ATOM 323 O PRO A 23 -0.539 21.569 -17.116 1.00 0.00 O ATOM 324 CB PRO A 23 -0.308 24.917 -16.944 1.00 0.00 C ATOM 325 CG PRO A 23 1.022 24.789 -17.602 1.00 0.00 C ATOM 326 CD PRO A 23 1.926 24.144 -16.587 1.00 0.00 C ATOM 0 HA PRO A 23 -0.964 23.886 -15.104 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.114 24.921 -17.678 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.384 25.848 -16.382 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.954 24.183 -18.505 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.405 25.765 -17.901 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.670 23.503 -17.061 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.471 24.887 -16.004 1.00 0.00 H new ATOM 334 N ARG A 24 -2.458 22.714 -16.852 1.00 0.00 N ATOM 335 CA ARG A 24 -3.281 21.698 -17.497 1.00 0.00 C ATOM 336 C ARG A 24 -3.079 21.715 -19.010 1.00 0.00 C ATOM 337 O ARG A 24 -3.288 20.707 -19.685 1.00 0.00 O ATOM 338 CB ARG A 24 -4.757 21.921 -17.166 1.00 0.00 C ATOM 339 CG ARG A 24 -5.273 23.291 -17.576 1.00 0.00 C ATOM 340 CD ARG A 24 -6.079 23.220 -18.864 1.00 0.00 C ATOM 341 NE ARG A 24 -7.454 22.787 -18.626 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.345 22.606 -19.594 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.009 22.820 -20.858 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.577 22.211 -19.297 1.00 0.00 N ATOM 0 H ARG A 24 -2.975 23.531 -16.526 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.974 20.723 -17.118 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.352 21.154 -17.663 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.903 21.793 -16.094 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.894 23.701 -16.779 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.433 23.973 -17.708 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.085 24.199 -19.342 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.596 22.530 -19.556 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.745 22.614 -17.664 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.064 23.125 -21.090 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.696 22.680 -21.599 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.839 22.046 -18.325 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.261 22.072 -20.041 1.00 0.00 H new ATOM 358 N ALA A 25 -2.673 22.866 -19.534 1.00 0.00 N ATOM 359 CA ALA A 25 -2.442 23.014 -20.966 1.00 0.00 C ATOM 360 C ALA A 25 -1.262 22.163 -21.422 1.00 0.00 C ATOM 361 O ALA A 25 -1.061 21.952 -22.619 1.00 0.00 O ATOM 362 CB ALA A 25 -2.206 24.477 -21.314 1.00 0.00 C ATOM 0 H ALA A 25 -2.497 23.710 -18.989 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.332 22.666 -21.491 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.035 24.573 -22.386 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.080 25.064 -21.032 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.333 24.843 -20.773 1.00 0.00 H new ATOM 368 N PHE A 26 -0.482 21.677 -20.462 1.00 0.00 N ATOM 369 CA PHE A 26 0.680 20.850 -20.766 1.00 0.00 C ATOM 370 C PHE A 26 0.286 19.654 -21.628 1.00 0.00 C ATOM 371 O PHE A 26 1.117 19.083 -22.335 1.00 0.00 O ATOM 372 CB PHE A 26 1.340 20.366 -19.473 1.00 0.00 C ATOM 373 CG PHE A 26 0.727 19.111 -18.921 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.609 19.079 -18.556 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.488 17.963 -18.766 1.00 0.00 C ATOM 376 CE1 PHE A 26 -1.176 17.925 -18.047 1.00 0.00 C ATOM 377 CE2 PHE A 26 0.926 16.806 -18.259 1.00 0.00 C ATOM 378 CZ PHE A 26 -0.407 16.788 -17.898 1.00 0.00 C ATOM 0 H PHE A 26 -0.634 21.842 -19.467 1.00 0.00 H new ATOM 0 HA PHE A 26 1.392 21.458 -21.324 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.400 20.192 -19.658 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.273 21.154 -18.723 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.215 19.966 -18.670 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.531 17.972 -19.044 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.219 17.913 -17.766 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.529 15.917 -18.145 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.847 15.886 -17.500 1.00 0.00 H new ATOM 388 N HIS A 27 -0.988 19.279 -21.563 1.00 0.00 N ATOM 389 CA HIS A 27 -1.493 18.151 -22.337 1.00 0.00 C ATOM 390 C HIS A 27 -1.226 18.350 -23.825 1.00 0.00 C ATOM 391 O HIS A 27 -1.956 19.072 -24.507 1.00 0.00 O ATOM 392 CB HIS A 27 -2.993 17.971 -22.095 1.00 0.00 C ATOM 393 CG HIS A 27 -3.640 17.006 -23.041 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.776 17.306 -23.761 1.00 0.00 N ATOM 395 CD2 HIS A 27 -3.302 15.741 -23.384 1.00 0.00 C ATOM 396 CE1 HIS A 27 -5.111 16.267 -24.505 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.232 15.304 -24.295 1.00 0.00 N ATOM 0 H HIS A 27 -1.689 19.740 -20.983 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.969 17.253 -22.009 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.149 17.625 -21.073 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.486 18.939 -22.183 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.458 15.180 -23.011 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.959 16.214 -25.171 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.242 14.385 -24.738 1.00 0.00 H new ATOM 405 N CYS A 28 -0.176 17.707 -24.324 1.00 0.00 N ATOM 406 CA CYS A 28 0.189 17.814 -25.732 1.00 0.00 C ATOM 407 C CYS A 28 0.473 19.265 -26.111 1.00 0.00 C ATOM 408 O CYS A 28 -0.447 20.042 -26.366 1.00 0.00 O ATOM 409 CB CYS A 28 -0.928 17.254 -26.614 1.00 0.00 C ATOM 410 SG CYS A 28 -0.850 15.450 -26.858 1.00 0.00 S ATOM 0 H CYS A 28 0.438 17.106 -23.774 1.00 0.00 H new ATOM 0 HA CYS A 28 1.096 17.231 -25.892 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.890 17.508 -26.169 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.888 17.743 -27.587 1.00 0.00 H new ATOM 415 N ASP A 29 1.753 19.621 -26.147 1.00 0.00 N ATOM 416 CA ASP A 29 2.159 20.977 -26.496 1.00 0.00 C ATOM 417 C ASP A 29 3.075 20.973 -27.716 1.00 0.00 C ATOM 418 O ASP A 29 2.919 21.787 -28.625 1.00 0.00 O ATOM 419 CB ASP A 29 2.867 21.641 -25.314 1.00 0.00 C ATOM 420 CG ASP A 29 2.224 21.296 -23.986 1.00 0.00 C ATOM 421 OD1 ASP A 29 0.990 21.105 -23.956 1.00 0.00 O ATOM 422 OD2 ASP A 29 2.954 21.217 -22.975 1.00 0.00 O ATOM 0 H ASP A 29 2.526 18.989 -25.939 1.00 0.00 H new ATOM 0 HA ASP A 29 1.262 21.547 -26.739 1.00 0.00 H new ATOM 0 HB2 ASP A 29 3.912 21.331 -25.300 1.00 0.00 H new ATOM 0 HB3 ASP A 29 2.857 22.723 -25.449 1.00 0.00 H new ATOM 427 N GLY A 30 4.031 20.049 -27.729 1.00 0.00 N ATOM 428 CA GLY A 30 4.959 19.957 -28.841 1.00 0.00 C ATOM 429 C GLY A 30 6.404 19.897 -28.388 1.00 0.00 C ATOM 430 O GLY A 30 7.266 19.384 -29.102 1.00 0.00 O ATOM 0 H GLY A 30 4.179 19.363 -26.989 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.729 19.069 -29.429 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.822 20.817 -29.496 1.00 0.00 H new ATOM 434 N LYS A 31 6.671 20.424 -27.198 1.00 0.00 N ATOM 435 CA LYS A 31 8.022 20.429 -26.649 1.00 0.00 C ATOM 436 C LYS A 31 8.001 20.143 -25.151 1.00 0.00 C ATOM 437 O LYS A 31 6.937 19.973 -24.556 1.00 0.00 O ATOM 438 CB LYS A 31 8.696 21.778 -26.911 1.00 0.00 C ATOM 439 CG LYS A 31 8.530 22.274 -28.337 1.00 0.00 C ATOM 440 CD LYS A 31 9.791 22.953 -28.842 1.00 0.00 C ATOM 441 CE LYS A 31 10.524 22.087 -29.856 1.00 0.00 C ATOM 442 NZ LYS A 31 11.965 22.448 -29.955 1.00 0.00 N ATOM 0 H LYS A 31 5.969 20.853 -26.595 1.00 0.00 H new ATOM 0 HA LYS A 31 8.591 19.642 -27.144 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.284 22.520 -26.227 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.759 21.693 -26.686 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.282 21.436 -28.988 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.695 22.973 -28.385 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.533 23.909 -29.298 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.451 23.168 -28.002 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.431 21.039 -29.573 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.054 22.196 -30.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.429 21.836 -30.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.055 23.441 -30.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.419 22.320 -29.028 1.00 0.00 H new ATOM 456 N ASP A 32 9.183 20.091 -24.547 1.00 0.00 N ATOM 457 CA ASP A 32 9.301 19.827 -23.117 1.00 0.00 C ATOM 458 C ASP A 32 8.909 21.057 -22.304 1.00 0.00 C ATOM 459 O ASP A 32 9.428 22.151 -22.526 1.00 0.00 O ATOM 460 CB ASP A 32 10.729 19.405 -22.771 1.00 0.00 C ATOM 461 CG ASP A 32 11.737 20.510 -23.021 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.775 21.033 -24.154 1.00 0.00 O ATOM 463 OD2 ASP A 32 12.487 20.852 -22.083 1.00 0.00 O ATOM 0 H ASP A 32 10.073 20.228 -25.025 1.00 0.00 H new ATOM 0 HA ASP A 32 8.620 19.014 -22.865 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.773 19.108 -21.723 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.999 18.530 -23.362 1.00 0.00 H new ATOM 468 N ASP A 33 7.991 20.869 -21.363 1.00 0.00 N ATOM 469 CA ASP A 33 7.529 21.963 -20.516 1.00 0.00 C ATOM 470 C ASP A 33 8.065 21.813 -19.095 1.00 0.00 C ATOM 471 O ASP A 33 8.230 22.799 -18.376 1.00 0.00 O ATOM 472 CB ASP A 33 6.001 22.010 -20.496 1.00 0.00 C ATOM 473 CG ASP A 33 5.409 22.201 -21.878 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.641 21.334 -22.747 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.715 23.217 -22.092 1.00 0.00 O ATOM 0 H ASP A 33 7.552 19.970 -21.167 1.00 0.00 H new ATOM 0 HA ASP A 33 7.908 22.897 -20.931 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.618 21.085 -20.065 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.674 22.823 -19.848 1.00 0.00 H new ATOM 480 N CYS A 34 8.333 20.574 -18.697 1.00 0.00 N ATOM 481 CA CYS A 34 8.848 20.294 -17.362 1.00 0.00 C ATOM 482 C CYS A 34 10.337 20.620 -17.274 1.00 0.00 C ATOM 483 O CYS A 34 10.745 21.510 -16.530 1.00 0.00 O ATOM 484 CB CYS A 34 8.613 18.827 -16.999 1.00 0.00 C ATOM 485 SG CYS A 34 9.360 18.324 -15.415 1.00 0.00 S ATOM 0 H CYS A 34 8.202 19.747 -19.280 1.00 0.00 H new ATOM 0 HA CYS A 34 8.313 20.926 -16.653 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.540 18.642 -16.957 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.015 18.198 -17.794 1.00 0.00 H new ATOM 490 N GLY A 35 11.143 19.890 -18.040 1.00 0.00 N ATOM 491 CA GLY A 35 12.576 20.116 -18.034 1.00 0.00 C ATOM 492 C GLY A 35 13.366 18.825 -17.936 1.00 0.00 C ATOM 493 O GLY A 35 14.558 18.795 -18.238 1.00 0.00 O ATOM 0 H GLY A 35 10.829 19.147 -18.664 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.861 20.645 -18.943 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.835 20.762 -17.195 1.00 0.00 H new ATOM 497 N ASN A 36 12.699 17.756 -17.512 1.00 0.00 N ATOM 498 CA ASN A 36 13.348 16.457 -17.373 1.00 0.00 C ATOM 499 C ASN A 36 12.853 15.486 -18.440 1.00 0.00 C ATOM 500 O ASN A 36 13.580 14.586 -18.860 1.00 0.00 O ATOM 501 CB ASN A 36 13.085 15.880 -15.981 1.00 0.00 C ATOM 502 CG ASN A 36 12.856 16.959 -14.941 1.00 0.00 C ATOM 503 OD1 ASN A 36 13.560 17.969 -14.912 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.866 16.751 -14.080 1.00 0.00 N ATOM 0 H ASN A 36 11.711 17.764 -17.259 1.00 0.00 H new ATOM 0 HA ASN A 36 14.421 16.598 -17.504 1.00 0.00 H new ATOM 0 HB2 ASN A 36 12.213 15.227 -16.020 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.932 15.264 -15.680 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.664 17.443 -13.358 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.308 15.899 -14.141 1.00 0.00 H new ATOM 511 N GLY A 37 11.612 15.676 -18.876 1.00 0.00 N ATOM 512 CA GLY A 37 11.041 14.809 -19.891 1.00 0.00 C ATOM 513 C GLY A 37 9.901 13.965 -19.359 1.00 0.00 C ATOM 514 O GLY A 37 9.542 12.948 -19.952 1.00 0.00 O ATOM 0 H GLY A 37 10.991 16.415 -18.545 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.682 15.416 -20.722 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.819 14.156 -20.286 1.00 0.00 H new ATOM 518 N ALA A 38 9.330 14.386 -18.235 1.00 0.00 N ATOM 519 CA ALA A 38 8.223 13.661 -17.622 1.00 0.00 C ATOM 520 C ALA A 38 6.884 14.126 -18.185 1.00 0.00 C ATOM 521 O ALA A 38 6.013 13.312 -18.493 1.00 0.00 O ATOM 522 CB ALA A 38 8.251 13.835 -16.111 1.00 0.00 C ATOM 0 H ALA A 38 9.616 15.225 -17.730 1.00 0.00 H new ATOM 0 HA ALA A 38 8.339 12.603 -17.857 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.419 13.289 -15.666 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.191 13.448 -15.718 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.163 14.893 -15.865 1.00 0.00 H new ATOM 528 N ASP A 39 6.727 15.438 -18.318 1.00 0.00 N ATOM 529 CA ASP A 39 5.494 16.011 -18.844 1.00 0.00 C ATOM 530 C ASP A 39 5.301 15.632 -20.309 1.00 0.00 C ATOM 531 O ASP A 39 4.172 15.509 -20.785 1.00 0.00 O ATOM 532 CB ASP A 39 5.509 17.533 -18.696 1.00 0.00 C ATOM 533 CG ASP A 39 6.396 18.206 -19.726 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.633 18.074 -19.621 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.852 18.863 -20.638 1.00 0.00 O ATOM 0 H ASP A 39 7.438 16.125 -18.069 1.00 0.00 H new ATOM 0 HA ASP A 39 4.661 15.607 -18.269 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.492 17.914 -18.791 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.855 17.795 -17.696 1.00 0.00 H new ATOM 540 N GLU A 40 6.410 15.450 -21.019 1.00 0.00 N ATOM 541 CA GLU A 40 6.362 15.087 -22.431 1.00 0.00 C ATOM 542 C GLU A 40 5.524 13.829 -22.641 1.00 0.00 C ATOM 543 O GLU A 40 4.953 13.623 -23.711 1.00 0.00 O ATOM 544 CB GLU A 40 7.776 14.867 -22.972 1.00 0.00 C ATOM 545 CG GLU A 40 8.578 16.149 -23.117 1.00 0.00 C ATOM 546 CD GLU A 40 8.151 16.972 -24.318 1.00 0.00 C ATOM 547 OE1 GLU A 40 6.972 17.381 -24.368 1.00 0.00 O ATOM 548 OE2 GLU A 40 8.997 17.206 -25.207 1.00 0.00 O ATOM 0 H GLU A 40 7.352 15.548 -20.640 1.00 0.00 H new ATOM 0 HA GLU A 40 5.896 15.908 -22.975 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.309 14.188 -22.306 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.712 14.376 -23.943 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.466 16.747 -22.213 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.636 15.903 -23.207 1.00 0.00 H new ATOM 555 N GLU A 41 5.456 12.991 -21.611 1.00 0.00 N ATOM 556 CA GLU A 41 4.690 11.753 -21.683 1.00 0.00 C ATOM 557 C GLU A 41 3.193 12.033 -21.593 1.00 0.00 C ATOM 558 O GLU A 41 2.760 13.183 -21.668 1.00 0.00 O ATOM 559 CB GLU A 41 5.110 10.800 -20.561 1.00 0.00 C ATOM 560 CG GLU A 41 6.615 10.695 -20.384 1.00 0.00 C ATOM 561 CD GLU A 41 7.102 9.259 -20.377 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.612 8.469 -19.543 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.974 8.925 -21.206 1.00 0.00 O ATOM 0 H GLU A 41 5.922 13.147 -20.717 1.00 0.00 H new ATOM 0 HA GLU A 41 4.897 11.284 -22.645 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.665 11.136 -19.624 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.707 9.809 -20.768 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.111 11.239 -21.188 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.902 11.177 -19.449 1.00 0.00 H new ATOM 570 N ASN A 42 2.406 10.974 -21.432 1.00 0.00 N ATOM 571 CA ASN A 42 0.957 11.106 -21.332 1.00 0.00 C ATOM 572 C ASN A 42 0.371 11.654 -22.629 1.00 0.00 C ATOM 573 O ASN A 42 -0.769 12.120 -22.660 1.00 0.00 O ATOM 574 CB ASN A 42 0.586 12.022 -20.164 1.00 0.00 C ATOM 575 CG ASN A 42 1.443 11.770 -18.938 1.00 0.00 C ATOM 576 OD1 ASN A 42 2.549 12.296 -18.821 1.00 0.00 O ATOM 577 ND2 ASN A 42 0.932 10.962 -18.016 1.00 0.00 N ATOM 0 H ASN A 42 2.747 10.015 -21.368 1.00 0.00 H new ATOM 0 HA ASN A 42 0.538 10.115 -21.154 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.694 13.062 -20.472 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.463 11.873 -19.908 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.461 10.756 -17.169 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.010 10.548 -18.155 1.00 0.00 H new ATOM 584 N CYS A 43 1.156 11.595 -23.699 1.00 0.00 N ATOM 585 CA CYS A 43 0.716 12.085 -25.000 1.00 0.00 C ATOM 586 C CYS A 43 1.458 11.373 -26.128 1.00 0.00 C ATOM 587 O CYS A 43 1.541 11.880 -27.246 1.00 0.00 O ATOM 588 CB CYS A 43 0.939 13.595 -25.101 1.00 0.00 C ATOM 589 SG CYS A 43 -0.596 14.575 -25.080 1.00 0.00 S ATOM 0 H CYS A 43 2.101 11.212 -23.691 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.349 11.874 -25.099 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.573 13.914 -24.274 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.483 13.811 -26.021 1.00 0.00 H new ATOM 594 N GLY A 44 1.996 10.196 -25.826 1.00 0.00 N ATOM 595 CA GLY A 44 2.723 9.434 -26.824 1.00 0.00 C ATOM 596 C GLY A 44 4.196 9.790 -26.866 1.00 0.00 C ATOM 597 O GLY A 44 4.608 10.530 -27.758 1.00 0.00 O ATOM 0 H GLY A 44 1.941 9.756 -24.907 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.615 8.370 -26.614 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.281 9.611 -27.805 1.00 0.00 H new