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 -44:sc= 0.837 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=-0.000166 X(o=-0.00017,f=-0.0063) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.553 K(o=-0.55,f=-12!) USER MOD Single : A 42 ASN : amide:sc= -0.0654 X(o=-0.065,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.775 20.742 -11.749 1.00 0.00 N ATOM 144 CA GLY A 11 -5.345 20.084 -12.970 1.00 0.00 C ATOM 145 C GLY A 11 -3.837 19.975 -13.069 1.00 0.00 C ATOM 146 O GLY A 11 -3.315 19.210 -13.880 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.782 19.086 -13.015 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.724 20.637 -13.830 1.00 0.00 H new ATOM 150 N TYR A 12 -3.134 20.743 -12.243 1.00 0.00 N ATOM 151 CA TYR A 12 -1.676 20.732 -12.244 1.00 0.00 C ATOM 152 C TYR A 12 -1.140 19.390 -11.754 1.00 0.00 C ATOM 153 O TYR A 12 -1.840 18.641 -11.072 1.00 0.00 O ATOM 154 CB TYR A 12 -1.136 21.861 -11.365 1.00 0.00 C ATOM 155 CG TYR A 12 -1.237 23.228 -12.005 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.467 23.751 -12.384 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.101 23.996 -12.230 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.563 24.998 -12.969 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.188 25.245 -12.813 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.421 25.742 -13.182 1.00 0.00 C ATOM 161 OH TYR A 12 -1.512 26.985 -13.764 1.00 0.00 O ATOM 0 H TYR A 12 -3.550 21.381 -11.565 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.338 20.885 -13.269 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.683 21.869 -10.422 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.092 21.657 -11.126 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.364 23.172 -12.218 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.866 23.610 -11.944 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.527 25.389 -13.258 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.705 25.830 -12.979 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.617 27.376 -13.841 1.00 0.00 H new ATOM 171 N PHE A 13 0.106 19.094 -12.106 1.00 0.00 N ATOM 172 CA PHE A 13 0.738 17.843 -11.703 1.00 0.00 C ATOM 173 C PHE A 13 2.233 18.039 -11.468 1.00 0.00 C ATOM 174 O PHE A 13 2.886 18.858 -12.114 1.00 0.00 O ATOM 175 CB PHE A 13 0.514 16.768 -12.768 1.00 0.00 C ATOM 176 CG PHE A 13 1.601 16.715 -13.804 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.794 17.772 -14.679 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.429 15.609 -13.903 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.793 17.728 -15.633 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.430 15.559 -14.855 1.00 0.00 C ATOM 181 CZ PHE A 13 3.611 16.619 -15.721 1.00 0.00 C ATOM 0 H PHE A 13 0.699 19.703 -12.670 1.00 0.00 H new ATOM 0 HA PHE A 13 0.281 17.519 -10.768 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.439 15.796 -12.281 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.440 16.951 -13.263 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.156 18.641 -14.615 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.291 14.777 -13.229 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.934 18.559 -16.308 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.070 14.692 -14.921 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.392 16.581 -16.466 1.00 0.00 H new ATOM 191 N PRO A 14 2.788 17.271 -10.519 1.00 0.00 N ATOM 192 CA PRO A 14 4.211 17.341 -10.176 1.00 0.00 C ATOM 193 C PRO A 14 5.102 16.788 -11.283 1.00 0.00 C ATOM 194 O PRO A 14 4.752 15.812 -11.947 1.00 0.00 O ATOM 195 CB PRO A 14 4.316 16.471 -8.920 1.00 0.00 C ATOM 196 CG PRO A 14 3.174 15.521 -9.020 1.00 0.00 C ATOM 197 CD PRO A 14 2.068 16.273 -9.708 1.00 0.00 C ATOM 0 HA PRO A 14 4.545 18.368 -10.029 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.268 15.942 -8.883 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.251 17.074 -8.014 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.454 14.633 -9.587 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.860 15.183 -8.032 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.459 15.615 -10.328 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.397 16.746 -8.991 1.00 0.00 H new ATOM 205 N CYS A 15 6.257 17.417 -11.476 1.00 0.00 N ATOM 206 CA CYS A 15 7.199 16.989 -12.502 1.00 0.00 C ATOM 207 C CYS A 15 7.618 15.538 -12.285 1.00 0.00 C ATOM 208 O CYS A 15 7.134 14.871 -11.371 1.00 0.00 O ATOM 209 CB CYS A 15 8.433 17.893 -12.501 1.00 0.00 C ATOM 210 SG CYS A 15 8.525 19.028 -13.923 1.00 0.00 S ATOM 0 H CYS A 15 6.563 18.225 -10.934 1.00 0.00 H new ATOM 0 HA CYS A 15 6.702 17.065 -13.469 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.440 18.478 -11.582 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.327 17.269 -12.489 1.00 0.00 H new ATOM 215 N GLY A 16 8.522 15.055 -13.132 1.00 0.00 N ATOM 216 CA GLY A 16 8.991 13.687 -13.016 1.00 0.00 C ATOM 217 C GLY A 16 9.471 13.355 -11.616 1.00 0.00 C ATOM 218 O GLY A 16 8.871 12.533 -10.926 1.00 0.00 O ATOM 0 H GLY A 16 8.938 15.587 -13.896 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.186 13.006 -13.292 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.804 13.524 -13.724 1.00 0.00 H new ATOM 222 N ASN A 17 10.558 13.996 -11.198 1.00 0.00 N ATOM 223 CA ASN A 17 11.119 13.762 -9.872 1.00 0.00 C ATOM 224 C ASN A 17 11.417 15.082 -9.168 1.00 0.00 C ATOM 225 O ASN A 17 12.007 15.103 -8.087 1.00 0.00 O ATOM 226 CB ASN A 17 12.397 12.928 -9.977 1.00 0.00 C ATOM 227 CG ASN A 17 12.425 11.785 -8.980 1.00 0.00 C ATOM 228 OD1 ASN A 17 11.733 10.781 -9.151 1.00 0.00 O ATOM 229 ND2 ASN A 17 13.226 11.934 -7.931 1.00 0.00 N ATOM 0 H ASN A 17 11.067 14.680 -11.757 1.00 0.00 H new ATOM 0 HA ASN A 17 10.383 13.214 -9.284 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.484 12.528 -10.987 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.262 13.571 -9.813 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.286 11.199 -7.226 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.782 12.783 -7.830 1.00 0.00 H new ATOM 236 N LEU A 18 11.005 16.183 -9.787 1.00 0.00 N ATOM 237 CA LEU A 18 11.226 17.509 -9.219 1.00 0.00 C ATOM 238 C LEU A 18 10.046 17.934 -8.352 1.00 0.00 C ATOM 239 O LEU A 18 9.058 17.209 -8.230 1.00 0.00 O ATOM 240 CB LEU A 18 11.449 18.532 -10.334 1.00 0.00 C ATOM 241 CG LEU A 18 12.896 18.728 -10.786 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.963 19.694 -11.958 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.752 19.228 -9.631 1.00 0.00 C ATOM 0 H LEU A 18 10.516 16.184 -10.682 1.00 0.00 H new ATOM 0 HA LEU A 18 12.116 17.465 -8.591 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.857 18.232 -11.199 1.00 0.00 H new ATOM 0 HB3 LEU A 18 11.060 19.494 -10.000 1.00 0.00 H new ATOM 0 HG LEU A 18 13.288 17.765 -11.113 1.00 0.00 H new ATOM 0 HD11 LEU A 18 14.001 19.821 -12.266 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.383 19.296 -12.791 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.553 20.658 -11.659 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.779 19.362 -9.971 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.361 20.181 -9.274 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.730 18.500 -8.820 1.00 0.00 H new ATOM 255 N THR A 19 10.154 19.115 -7.751 1.00 0.00 N ATOM 256 CA THR A 19 9.096 19.638 -6.896 1.00 0.00 C ATOM 257 C THR A 19 8.316 20.742 -7.599 1.00 0.00 C ATOM 258 O THR A 19 7.679 21.575 -6.954 1.00 0.00 O ATOM 259 CB THR A 19 9.663 20.187 -5.573 1.00 0.00 C ATOM 260 OG1 THR A 19 8.592 20.525 -4.685 1.00 0.00 O ATOM 261 CG2 THR A 19 10.527 21.414 -5.823 1.00 0.00 C ATOM 0 H THR A 19 10.965 19.728 -7.841 1.00 0.00 H new ATOM 0 HA THR A 19 8.426 18.807 -6.678 1.00 0.00 H new ATOM 0 HB THR A 19 10.281 19.413 -5.119 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.893 20.999 -5.181 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.916 21.784 -4.875 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.357 21.147 -6.477 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.927 22.191 -6.297 1.00 0.00 H new ATOM 269 N LYS A 20 8.368 20.744 -8.927 1.00 0.00 N ATOM 270 CA LYS A 20 7.665 21.745 -9.720 1.00 0.00 C ATOM 271 C LYS A 20 6.347 21.191 -10.252 1.00 0.00 C ATOM 272 O LYS A 20 6.235 19.999 -10.541 1.00 0.00 O ATOM 273 CB LYS A 20 8.541 22.212 -10.885 1.00 0.00 C ATOM 274 CG LYS A 20 7.796 23.051 -11.908 1.00 0.00 C ATOM 275 CD LYS A 20 8.740 23.622 -12.954 1.00 0.00 C ATOM 276 CE LYS A 20 8.000 24.497 -13.953 1.00 0.00 C ATOM 277 NZ LYS A 20 7.760 25.867 -13.420 1.00 0.00 N ATOM 0 H LYS A 20 8.891 20.062 -9.477 1.00 0.00 H new ATOM 0 HA LYS A 20 7.447 22.595 -9.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.376 22.791 -10.491 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.965 21.340 -11.382 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.036 22.441 -12.396 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.275 23.865 -11.403 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.518 24.206 -12.463 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.237 22.807 -13.480 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.577 24.562 -14.876 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.046 24.033 -14.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.253 26.432 -14.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.188 25.807 -12.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.671 26.320 -13.203 1.00 0.00 H new ATOM 291 N CYS A 21 5.352 22.062 -10.379 1.00 0.00 N ATOM 292 CA CYS A 21 4.042 21.660 -10.878 1.00 0.00 C ATOM 293 C CYS A 21 3.712 22.380 -12.182 1.00 0.00 C ATOM 294 O CYS A 21 3.844 23.600 -12.282 1.00 0.00 O ATOM 295 CB CYS A 21 2.964 21.955 -9.833 1.00 0.00 C ATOM 296 SG CYS A 21 2.460 20.504 -8.854 1.00 0.00 S ATOM 0 H CYS A 21 5.428 23.051 -10.143 1.00 0.00 H new ATOM 0 HA CYS A 21 4.068 20.588 -11.072 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.331 22.727 -9.156 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.087 22.363 -10.336 1.00 0.00 H new ATOM 0 HG CYS A 21 1.547 20.854 -7.997 1.00 0.00 H new ATOM 301 N LEU A 22 3.283 21.615 -13.181 1.00 0.00 N ATOM 302 CA LEU A 22 2.934 22.179 -14.480 1.00 0.00 C ATOM 303 C LEU A 22 1.425 22.364 -14.605 1.00 0.00 C ATOM 304 O LEU A 22 0.636 21.719 -13.914 1.00 0.00 O ATOM 305 CB LEU A 22 3.443 21.275 -15.604 1.00 0.00 C ATOM 306 CG LEU A 22 4.927 21.403 -15.947 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.589 20.033 -15.976 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.107 22.111 -17.282 1.00 0.00 C ATOM 0 H LEU A 22 3.169 20.604 -13.116 1.00 0.00 H new ATOM 0 HA LEU A 22 3.410 23.156 -14.564 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.242 20.239 -15.330 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.863 21.485 -16.503 1.00 0.00 H new ATOM 0 HG LEU A 22 5.408 22.001 -15.173 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.645 20.144 -16.222 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.492 19.561 -14.998 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.105 19.411 -16.729 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.170 22.193 -17.510 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.611 21.540 -18.067 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.670 23.108 -17.227 1.00 0.00 H new ATOM 320 N PRO A 23 1.012 23.265 -15.509 1.00 0.00 N ATOM 321 CA PRO A 23 -0.405 23.553 -15.749 1.00 0.00 C ATOM 322 C PRO A 23 -1.126 22.395 -16.429 1.00 0.00 C ATOM 323 O PRO A 23 -0.501 21.414 -16.834 1.00 0.00 O ATOM 324 CB PRO A 23 -0.368 24.775 -16.671 1.00 0.00 C ATOM 325 CG PRO A 23 0.951 24.689 -17.360 1.00 0.00 C ATOM 326 CD PRO A 23 1.896 24.070 -16.368 1.00 0.00 C ATOM 0 HA PRO A 23 -0.949 23.719 -14.819 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.190 24.757 -17.386 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.459 25.702 -16.104 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.881 24.083 -18.263 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.297 25.677 -17.665 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.648 23.453 -16.860 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.431 24.828 -15.796 1.00 0.00 H new ATOM 334 N ARG A 24 -2.444 22.514 -16.552 1.00 0.00 N ATOM 335 CA ARG A 24 -3.250 21.476 -17.183 1.00 0.00 C ATOM 336 C ARG A 24 -3.069 21.492 -18.698 1.00 0.00 C ATOM 337 O ARG A 24 -3.258 20.477 -19.367 1.00 0.00 O ATOM 338 CB ARG A 24 -4.727 21.664 -16.833 1.00 0.00 C ATOM 339 CG ARG A 24 -5.348 22.902 -17.457 1.00 0.00 C ATOM 340 CD ARG A 24 -6.062 22.572 -18.759 1.00 0.00 C ATOM 341 NE ARG A 24 -7.514 22.576 -18.604 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.239 23.684 -18.505 1.00 0.00 C ATOM 343 NH1 ARG A 24 -7.651 24.871 -18.546 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.557 23.606 -18.366 1.00 0.00 N ATOM 0 H ARG A 24 -2.976 23.319 -16.223 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.914 20.511 -16.805 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.283 20.785 -17.159 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.830 21.723 -15.749 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.054 23.348 -16.757 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.572 23.644 -17.644 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.777 23.296 -19.522 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.738 21.593 -19.112 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.998 21.679 -18.570 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.639 24.935 -18.654 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.211 25.720 -18.470 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.014 22.694 -18.335 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.113 24.458 -18.290 1.00 0.00 H new ATOM 358 N ALA A 25 -2.702 22.653 -19.232 1.00 0.00 N ATOM 359 CA ALA A 25 -2.494 22.801 -20.667 1.00 0.00 C ATOM 360 C ALA A 25 -1.279 22.006 -21.131 1.00 0.00 C ATOM 361 O ALA A 25 -1.080 21.799 -22.328 1.00 0.00 O ATOM 362 CB ALA A 25 -2.335 24.271 -21.028 1.00 0.00 C ATOM 0 H ALA A 25 -2.543 23.504 -18.692 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.371 22.405 -21.179 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.180 24.367 -22.103 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.234 24.816 -20.741 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.476 24.685 -20.499 1.00 0.00 H new ATOM 368 N PHE A 26 -0.468 21.562 -20.176 1.00 0.00 N ATOM 369 CA PHE A 26 0.729 20.791 -20.487 1.00 0.00 C ATOM 370 C PHE A 26 0.396 19.615 -21.401 1.00 0.00 C ATOM 371 O PHE A 26 1.241 19.151 -22.168 1.00 0.00 O ATOM 372 CB PHE A 26 1.383 20.282 -19.201 1.00 0.00 C ATOM 373 CG PHE A 26 0.780 19.007 -18.685 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.553 18.957 -18.310 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.546 17.857 -18.576 1.00 0.00 C ATOM 376 CE1 PHE A 26 -1.112 17.785 -17.836 1.00 0.00 C ATOM 377 CE2 PHE A 26 0.993 16.682 -18.103 1.00 0.00 C ATOM 378 CZ PHE A 26 -0.337 16.646 -17.731 1.00 0.00 C ATOM 0 H PHE A 26 -0.619 21.723 -19.180 1.00 0.00 H new ATOM 0 HA PHE A 26 1.428 21.447 -21.007 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.446 20.124 -19.382 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.301 21.050 -18.432 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.163 19.845 -18.389 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.587 17.879 -18.864 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.153 17.760 -17.548 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.600 15.792 -18.024 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.770 15.729 -17.359 1.00 0.00 H new ATOM 388 N HIS A 27 -0.841 19.136 -21.313 1.00 0.00 N ATOM 389 CA HIS A 27 -1.287 18.014 -22.132 1.00 0.00 C ATOM 390 C HIS A 27 -1.098 18.316 -23.615 1.00 0.00 C ATOM 391 O HIS A 27 -1.865 19.076 -24.208 1.00 0.00 O ATOM 392 CB HIS A 27 -2.755 17.699 -21.846 1.00 0.00 C ATOM 393 CG HIS A 27 -3.369 16.756 -22.834 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.164 15.393 -22.801 1.00 0.00 N ATOM 395 CD2 HIS A 27 -4.188 16.987 -23.887 1.00 0.00 C ATOM 396 CE1 HIS A 27 -3.829 14.826 -23.792 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.459 15.771 -24.466 1.00 0.00 N ATOM 0 H HIS A 27 -1.552 19.507 -20.683 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.681 17.145 -21.876 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.838 17.270 -20.847 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.323 18.629 -21.842 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.559 17.948 -24.211 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.853 13.769 -24.013 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.051 15.622 -25.283 1.00 0.00 H new ATOM 405 N CYS A 28 -0.073 17.716 -24.210 1.00 0.00 N ATOM 406 CA CYS A 28 0.218 17.920 -25.624 1.00 0.00 C ATOM 407 C CYS A 28 0.295 19.408 -25.954 1.00 0.00 C ATOM 408 O CYS A 28 -0.703 20.025 -26.326 1.00 0.00 O ATOM 409 CB CYS A 28 -0.853 17.250 -26.489 1.00 0.00 C ATOM 410 SG CYS A 28 -0.600 15.463 -26.733 1.00 0.00 S ATOM 0 H CYS A 28 0.571 17.084 -23.734 1.00 0.00 H new ATOM 0 HA CYS A 28 1.186 17.467 -25.839 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.828 17.409 -26.029 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.877 17.739 -27.463 1.00 0.00 H new ATOM 415 N ASP A 29 1.488 19.977 -25.816 1.00 0.00 N ATOM 416 CA ASP A 29 1.697 21.392 -26.100 1.00 0.00 C ATOM 417 C ASP A 29 2.570 21.574 -27.338 1.00 0.00 C ATOM 418 O ASP A 29 2.348 22.481 -28.139 1.00 0.00 O ATOM 419 CB ASP A 29 2.342 22.085 -24.899 1.00 0.00 C ATOM 420 CG ASP A 29 3.804 21.718 -24.735 1.00 0.00 C ATOM 421 OD1 ASP A 29 4.103 20.510 -24.620 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.649 22.637 -24.722 1.00 0.00 O ATOM 0 H ASP A 29 2.324 19.480 -25.509 1.00 0.00 H new ATOM 0 HA ASP A 29 0.725 21.847 -26.293 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.252 23.165 -25.015 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.799 21.816 -23.993 1.00 0.00 H new ATOM 427 N GLY A 30 3.565 20.705 -27.487 1.00 0.00 N ATOM 428 CA GLY A 30 4.458 20.788 -28.629 1.00 0.00 C ATOM 429 C GLY A 30 5.873 20.363 -28.291 1.00 0.00 C ATOM 430 O GLY A 30 6.541 19.710 -29.093 1.00 0.00 O ATOM 0 H GLY A 30 3.769 19.945 -26.838 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.075 20.158 -29.432 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.469 21.811 -29.004 1.00 0.00 H new ATOM 434 N LYS A 31 6.332 20.734 -27.101 1.00 0.00 N ATOM 435 CA LYS A 31 7.677 20.388 -26.657 1.00 0.00 C ATOM 436 C LYS A 31 7.702 20.114 -25.157 1.00 0.00 C ATOM 437 O LYS A 31 6.655 20.042 -24.512 1.00 0.00 O ATOM 438 CB LYS A 31 8.654 21.516 -26.997 1.00 0.00 C ATOM 439 CG LYS A 31 8.356 22.817 -26.273 1.00 0.00 C ATOM 440 CD LYS A 31 9.468 23.834 -26.472 1.00 0.00 C ATOM 441 CE LYS A 31 10.626 23.588 -25.517 1.00 0.00 C ATOM 442 NZ LYS A 31 11.490 24.792 -25.373 1.00 0.00 N ATOM 0 H LYS A 31 5.792 21.275 -26.426 1.00 0.00 H new ATOM 0 HA LYS A 31 7.983 19.481 -27.179 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.666 21.196 -26.749 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.630 21.694 -28.072 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.415 23.230 -26.637 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.227 22.621 -25.209 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.827 23.786 -27.500 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.075 24.839 -26.318 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.237 23.301 -24.540 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.225 22.752 -25.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.268 24.584 -24.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.882 25.051 -26.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.925 25.583 -25.003 1.00 0.00 H new ATOM 456 N ASP A 32 8.902 19.964 -24.607 1.00 0.00 N ATOM 457 CA ASP A 32 9.062 19.701 -23.182 1.00 0.00 C ATOM 458 C ASP A 32 8.713 20.936 -22.358 1.00 0.00 C ATOM 459 O ASP A 32 9.118 22.051 -22.690 1.00 0.00 O ATOM 460 CB ASP A 32 10.496 19.261 -22.881 1.00 0.00 C ATOM 461 CG ASP A 32 11.502 20.373 -23.103 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.636 20.830 -24.258 1.00 0.00 O ATOM 463 OD2 ASP A 32 12.154 20.787 -22.123 1.00 0.00 O ATOM 0 H ASP A 32 9.778 20.020 -25.127 1.00 0.00 H new ATOM 0 HA ASP A 32 8.378 18.898 -22.907 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.559 18.919 -21.848 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.753 18.411 -23.514 1.00 0.00 H new ATOM 468 N ASP A 33 7.958 20.731 -21.285 1.00 0.00 N ATOM 469 CA ASP A 33 7.554 21.828 -20.413 1.00 0.00 C ATOM 470 C ASP A 33 8.147 21.661 -19.018 1.00 0.00 C ATOM 471 O ASP A 33 8.294 22.631 -18.273 1.00 0.00 O ATOM 472 CB ASP A 33 6.029 21.904 -20.327 1.00 0.00 C ATOM 473 CG ASP A 33 5.372 21.931 -21.693 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.138 20.844 -22.261 1.00 0.00 O ATOM 475 OD2 ASP A 33 5.093 23.041 -22.195 1.00 0.00 O ATOM 0 H ASP A 33 7.613 19.815 -20.998 1.00 0.00 H new ATOM 0 HA ASP A 33 7.933 22.757 -20.840 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.657 21.047 -19.765 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.744 22.798 -19.772 1.00 0.00 H new ATOM 480 N CYS A 34 8.486 20.424 -18.669 1.00 0.00 N ATOM 481 CA CYS A 34 9.061 20.128 -17.362 1.00 0.00 C ATOM 482 C CYS A 34 10.566 20.383 -17.361 1.00 0.00 C ATOM 483 O CYS A 34 11.052 21.288 -16.684 1.00 0.00 O ATOM 484 CB CYS A 34 8.778 18.675 -16.975 1.00 0.00 C ATOM 485 SG CYS A 34 9.536 18.166 -15.398 1.00 0.00 S ATOM 0 H CYS A 34 8.372 19.610 -19.273 1.00 0.00 H new ATOM 0 HA CYS A 34 8.597 20.789 -16.629 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.700 18.530 -16.911 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.141 18.021 -17.768 1.00 0.00 H new ATOM 490 N GLY A 35 11.298 19.577 -18.124 1.00 0.00 N ATOM 491 CA GLY A 35 12.739 19.731 -18.197 1.00 0.00 C ATOM 492 C GLY A 35 13.466 18.400 -18.185 1.00 0.00 C ATOM 493 O GLY A 35 14.535 18.264 -18.778 1.00 0.00 O ATOM 0 H GLY A 35 10.919 18.820 -18.693 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.998 20.275 -19.106 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.080 20.335 -17.356 1.00 0.00 H new ATOM 497 N ASN A 36 12.884 17.416 -17.507 1.00 0.00 N ATOM 498 CA ASN A 36 13.485 16.090 -17.418 1.00 0.00 C ATOM 499 C ASN A 36 12.905 15.159 -18.479 1.00 0.00 C ATOM 500 O ASN A 36 13.539 14.182 -18.876 1.00 0.00 O ATOM 501 CB ASN A 36 13.261 15.497 -16.026 1.00 0.00 C ATOM 502 CG ASN A 36 11.835 15.679 -15.543 1.00 0.00 C ATOM 503 OD1 ASN A 36 10.884 15.529 -16.310 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.680 16.004 -14.265 1.00 0.00 N ATOM 0 H ASN A 36 11.998 17.512 -17.012 1.00 0.00 H new ATOM 0 HA ASN A 36 14.556 16.191 -17.594 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.503 14.434 -16.043 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.944 15.968 -15.319 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.744 16.139 -13.883 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.497 16.118 -13.665 1.00 0.00 H new ATOM 511 N GLY A 37 11.695 15.469 -18.934 1.00 0.00 N ATOM 512 CA GLY A 37 11.050 14.651 -19.944 1.00 0.00 C ATOM 513 C GLY A 37 9.870 13.875 -19.395 1.00 0.00 C ATOM 514 O GLY A 37 9.423 12.902 -20.001 1.00 0.00 O ATOM 0 H GLY A 37 11.150 16.272 -18.621 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.713 15.288 -20.762 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.777 13.954 -20.361 1.00 0.00 H new ATOM 518 N ALA A 38 9.366 14.304 -18.243 1.00 0.00 N ATOM 519 CA ALA A 38 8.231 13.642 -17.612 1.00 0.00 C ATOM 520 C ALA A 38 6.913 14.126 -18.207 1.00 0.00 C ATOM 521 O ALA A 38 6.078 13.324 -18.625 1.00 0.00 O ATOM 522 CB ALA A 38 8.251 13.877 -16.109 1.00 0.00 C ATOM 0 H ALA A 38 9.726 15.107 -17.727 1.00 0.00 H new ATOM 0 HA ALA A 38 8.315 12.572 -17.802 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.398 13.377 -15.651 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.174 13.476 -15.690 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.196 14.947 -15.907 1.00 0.00 H new ATOM 528 N ASP A 39 6.732 15.441 -18.241 1.00 0.00 N ATOM 529 CA ASP A 39 5.515 16.032 -18.786 1.00 0.00 C ATOM 530 C ASP A 39 5.324 15.634 -20.246 1.00 0.00 C ATOM 531 O ASP A 39 4.199 15.574 -20.740 1.00 0.00 O ATOM 532 CB ASP A 39 5.563 17.556 -18.662 1.00 0.00 C ATOM 533 CG ASP A 39 6.452 18.195 -19.710 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.682 17.986 -19.653 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.918 18.902 -20.589 1.00 0.00 O ATOM 0 H ASP A 39 7.413 16.119 -17.898 1.00 0.00 H new ATOM 0 HA ASP A 39 4.669 15.655 -18.212 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.553 17.957 -18.753 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.925 17.826 -17.670 1.00 0.00 H new ATOM 540 N GLU A 40 6.431 15.364 -20.930 1.00 0.00 N ATOM 541 CA GLU A 40 6.384 14.974 -22.334 1.00 0.00 C ATOM 542 C GLU A 40 5.538 13.718 -22.522 1.00 0.00 C ATOM 543 O GLU A 40 4.995 13.479 -23.600 1.00 0.00 O ATOM 544 CB GLU A 40 7.798 14.733 -22.867 1.00 0.00 C ATOM 545 CG GLU A 40 8.573 16.012 -23.136 1.00 0.00 C ATOM 546 CD GLU A 40 7.975 16.830 -24.265 1.00 0.00 C ATOM 547 OE1 GLU A 40 6.948 17.501 -24.033 1.00 0.00 O ATOM 548 OE2 GLU A 40 8.536 16.799 -25.381 1.00 0.00 O ATOM 0 H GLU A 40 7.370 15.408 -20.535 1.00 0.00 H new ATOM 0 HA GLU A 40 5.925 15.788 -22.895 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.350 14.128 -22.148 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.736 14.155 -23.789 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.597 16.615 -22.229 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.605 15.762 -23.381 1.00 0.00 H new ATOM 555 N GLU A 41 5.433 12.919 -21.465 1.00 0.00 N ATOM 556 CA GLU A 41 4.654 11.687 -21.514 1.00 0.00 C ATOM 557 C GLU A 41 3.163 11.980 -21.373 1.00 0.00 C ATOM 558 O GLU A 41 2.739 13.133 -21.426 1.00 0.00 O ATOM 559 CB GLU A 41 5.103 10.729 -20.408 1.00 0.00 C ATOM 560 CG GLU A 41 6.613 10.613 -20.280 1.00 0.00 C ATOM 561 CD GLU A 41 7.088 9.173 -20.274 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.715 8.429 -19.342 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.832 8.789 -21.201 1.00 0.00 O ATOM 0 H GLU A 41 5.877 13.102 -20.565 1.00 0.00 H new ATOM 0 HA GLU A 41 4.825 11.218 -22.483 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.691 11.067 -19.457 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.686 9.741 -20.603 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.086 11.144 -21.106 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.935 11.102 -19.360 1.00 0.00 H new ATOM 570 N ASN A 42 2.373 10.926 -21.195 1.00 0.00 N ATOM 571 CA ASN A 42 0.929 11.069 -21.048 1.00 0.00 C ATOM 572 C ASN A 42 0.308 11.646 -22.316 1.00 0.00 C ATOM 573 O ASN A 42 -0.778 12.225 -22.281 1.00 0.00 O ATOM 574 CB ASN A 42 0.604 11.967 -19.853 1.00 0.00 C ATOM 575 CG ASN A 42 1.430 11.623 -18.629 1.00 0.00 C ATOM 576 OD1 ASN A 42 1.253 10.566 -18.024 1.00 0.00 O ATOM 577 ND2 ASN A 42 2.338 12.518 -18.258 1.00 0.00 N ATOM 0 H ASN A 42 2.708 9.964 -21.149 1.00 0.00 H new ATOM 0 HA ASN A 42 0.506 10.079 -20.876 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.780 13.008 -20.126 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.455 11.876 -19.611 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.923 12.342 -17.441 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.450 13.381 -18.790 1.00 0.00 H new ATOM 584 N CYS A 43 1.004 11.484 -23.436 1.00 0.00 N ATOM 585 CA CYS A 43 0.523 11.987 -24.717 1.00 0.00 C ATOM 586 C CYS A 43 1.102 11.177 -25.873 1.00 0.00 C ATOM 587 O CYS A 43 1.178 11.656 -27.004 1.00 0.00 O ATOM 588 CB CYS A 43 0.891 13.463 -24.879 1.00 0.00 C ATOM 589 SG CYS A 43 -0.543 14.585 -24.939 1.00 0.00 S ATOM 0 H CYS A 43 1.905 11.007 -23.482 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.562 11.885 -24.734 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.536 13.759 -24.051 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.471 13.583 -25.794 1.00 0.00 H new ATOM 594 N GLY A 44 1.510 9.946 -25.580 1.00 0.00 N ATOM 595 CA GLY A 44 2.077 9.089 -26.604 1.00 0.00 C ATOM 596 C GLY A 44 1.076 8.738 -27.687 1.00 0.00 C ATOM 597 O GLY A 44 1.047 7.591 -28.128 1.00 0.00 O ATOM 0 H GLY A 44 1.458 9.527 -24.651 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.936 9.586 -27.055 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.445 8.172 -26.143 1.00 0.00 H new