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= -0.0191 X(o=-0.019,f=-0.23) USER MOD Single : A 19 THR OG1 : rot -41:sc= 0.989 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= -0.0752 X(o=-0.075,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.499 K(o=-0.5,f=-5.5!) USER MOD Single : A 42 ASN : amide:sc= -0.0683 X(o=-0.068,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.791 21.034 -12.179 1.00 0.00 N ATOM 144 CA GLY A 11 -5.317 20.504 -13.444 1.00 0.00 C ATOM 145 C GLY A 11 -3.809 20.352 -13.481 1.00 0.00 C ATOM 146 O GLY A 11 -3.277 19.566 -14.265 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.781 19.535 -13.625 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.632 21.164 -14.252 1.00 0.00 H new ATOM 150 N TYR A 12 -3.119 21.107 -12.633 1.00 0.00 N ATOM 151 CA TYR A 12 -1.663 21.055 -12.575 1.00 0.00 C ATOM 152 C TYR A 12 -1.187 19.708 -12.041 1.00 0.00 C ATOM 153 O TYR A 12 -1.934 18.992 -11.374 1.00 0.00 O ATOM 154 CB TYR A 12 -1.127 22.184 -11.693 1.00 0.00 C ATOM 155 CG TYR A 12 -1.173 23.543 -12.354 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.375 24.085 -12.791 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.013 24.286 -12.541 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.421 25.326 -13.397 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.050 25.528 -13.144 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.256 26.043 -13.571 1.00 0.00 C ATOM 161 OH TYR A 12 -1.298 27.280 -14.172 1.00 0.00 O ATOM 0 H TYR A 12 -3.544 21.762 -11.977 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.279 21.180 -13.588 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.706 22.219 -10.770 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.097 21.959 -11.415 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.289 23.527 -12.655 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.933 23.885 -12.209 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.364 25.732 -13.732 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.860 26.093 -13.280 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.393 27.653 -14.217 1.00 0.00 H new ATOM 171 N PHE A 13 0.063 19.369 -12.339 1.00 0.00 N ATOM 172 CA PHE A 13 0.641 18.108 -11.891 1.00 0.00 C ATOM 173 C PHE A 13 2.130 18.267 -11.596 1.00 0.00 C ATOM 174 O PHE A 13 2.814 19.119 -12.163 1.00 0.00 O ATOM 175 CB PHE A 13 0.432 17.022 -12.948 1.00 0.00 C ATOM 176 CG PHE A 13 1.576 16.897 -13.914 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.880 17.930 -14.785 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.346 15.746 -13.950 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.932 17.819 -15.674 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.399 15.629 -14.837 1.00 0.00 C ATOM 181 CZ PHE A 13 3.692 16.666 -15.701 1.00 0.00 C ATOM 0 H PHE A 13 0.695 19.951 -12.889 1.00 0.00 H new ATOM 0 HA PHE A 13 0.136 17.812 -10.972 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.282 16.065 -12.449 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.480 17.238 -13.504 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.288 18.833 -14.769 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.121 14.931 -13.278 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.160 18.633 -16.347 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.993 14.727 -14.855 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.514 16.576 -16.396 1.00 0.00 H new ATOM 191 N PRO A 14 2.645 17.426 -10.687 1.00 0.00 N ATOM 192 CA PRO A 14 4.058 17.452 -10.295 1.00 0.00 C ATOM 193 C PRO A 14 4.978 16.966 -11.410 1.00 0.00 C ATOM 194 O PRO A 14 4.636 16.045 -12.152 1.00 0.00 O ATOM 195 CB PRO A 14 4.113 16.496 -9.101 1.00 0.00 C ATOM 196 CG PRO A 14 2.963 15.571 -9.303 1.00 0.00 C ATOM 197 CD PRO A 14 1.889 16.385 -9.971 1.00 0.00 C ATOM 0 HA PRO A 14 4.399 18.462 -10.066 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.058 15.953 -9.072 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.026 17.035 -8.158 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.250 14.721 -9.922 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.614 15.169 -8.352 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.293 15.780 -10.654 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.201 16.816 -9.244 1.00 0.00 H new ATOM 205 N CYS A 15 6.145 17.590 -11.521 1.00 0.00 N ATOM 206 CA CYS A 15 7.115 17.221 -12.545 1.00 0.00 C ATOM 207 C CYS A 15 7.785 15.892 -12.207 1.00 0.00 C ATOM 208 O CYS A 15 8.929 15.859 -11.754 1.00 0.00 O ATOM 209 CB CYS A 15 8.174 18.316 -12.693 1.00 0.00 C ATOM 210 SG CYS A 15 7.946 19.377 -14.156 1.00 0.00 S ATOM 0 H CYS A 15 6.442 18.354 -10.914 1.00 0.00 H new ATOM 0 HA CYS A 15 6.583 17.109 -13.490 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.163 18.940 -11.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.158 17.850 -12.745 1.00 0.00 H new ATOM 215 N GLY A 16 7.064 14.798 -12.429 1.00 0.00 N ATOM 216 CA GLY A 16 7.604 13.482 -12.142 1.00 0.00 C ATOM 217 C GLY A 16 8.015 13.328 -10.691 1.00 0.00 C ATOM 218 O GLY A 16 7.181 13.056 -9.829 1.00 0.00 O ATOM 0 H GLY A 16 6.115 14.799 -12.803 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.859 12.725 -12.388 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.467 13.299 -12.782 1.00 0.00 H new ATOM 222 N ASN A 17 9.305 13.500 -10.422 1.00 0.00 N ATOM 223 CA ASN A 17 9.825 13.376 -9.065 1.00 0.00 C ATOM 224 C ASN A 17 10.199 14.742 -8.499 1.00 0.00 C ATOM 225 O ASN A 17 10.298 14.917 -7.283 1.00 0.00 O ATOM 226 CB ASN A 17 11.045 12.453 -9.047 1.00 0.00 C ATOM 227 CG ASN A 17 10.968 11.414 -7.945 1.00 0.00 C ATOM 228 OD1 ASN A 17 10.484 11.691 -6.848 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.446 10.209 -8.234 1.00 0.00 N ATOM 0 H ASN A 17 10.009 13.725 -11.125 1.00 0.00 H new ATOM 0 HA ASN A 17 9.042 12.946 -8.440 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.131 11.951 -10.011 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.947 13.051 -8.917 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.421 9.469 -7.533 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.838 10.024 -9.157 1.00 0.00 H new ATOM 236 N LEU A 18 10.405 15.709 -9.387 1.00 0.00 N ATOM 237 CA LEU A 18 10.767 17.061 -8.976 1.00 0.00 C ATOM 238 C LEU A 18 9.653 17.696 -8.150 1.00 0.00 C ATOM 239 O LEU A 18 8.604 17.089 -7.932 1.00 0.00 O ATOM 240 CB LEU A 18 11.064 17.925 -10.203 1.00 0.00 C ATOM 241 CG LEU A 18 12.514 17.928 -10.687 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.656 18.776 -11.942 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.441 18.435 -9.591 1.00 0.00 C ATOM 0 H LEU A 18 10.327 15.582 -10.396 1.00 0.00 H new ATOM 0 HA LEU A 18 11.662 16.999 -8.357 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.429 17.587 -11.022 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.775 18.952 -9.978 1.00 0.00 H new ATOM 0 HG LEU A 18 12.798 16.904 -10.931 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.695 18.766 -12.272 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.021 18.370 -12.729 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.354 19.801 -11.725 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.469 18.430 -9.953 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.158 19.451 -9.316 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.361 17.787 -8.718 1.00 0.00 H new ATOM 255 N THR A 19 9.888 18.922 -7.693 1.00 0.00 N ATOM 256 CA THR A 19 8.905 19.640 -6.892 1.00 0.00 C ATOM 257 C THR A 19 8.248 20.755 -7.698 1.00 0.00 C ATOM 258 O THR A 19 7.694 21.700 -7.134 1.00 0.00 O ATOM 259 CB THR A 19 9.543 20.244 -5.627 1.00 0.00 C ATOM 260 OG1 THR A 19 8.532 20.824 -4.796 1.00 0.00 O ATOM 261 CG2 THR A 19 10.573 21.302 -5.994 1.00 0.00 C ATOM 0 H THR A 19 10.751 19.438 -7.864 1.00 0.00 H new ATOM 0 HA THR A 19 8.148 18.914 -6.596 1.00 0.00 H new ATOM 0 HB THR A 19 10.044 19.444 -5.082 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.883 21.301 -5.355 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.010 21.715 -5.085 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.357 20.851 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.090 22.100 -6.559 1.00 0.00 H new ATOM 269 N LYS A 20 8.311 20.640 -9.020 1.00 0.00 N ATOM 270 CA LYS A 20 7.720 21.637 -9.905 1.00 0.00 C ATOM 271 C LYS A 20 6.307 21.234 -10.313 1.00 0.00 C ATOM 272 O LYS A 20 5.968 20.050 -10.328 1.00 0.00 O ATOM 273 CB LYS A 20 8.589 21.822 -11.151 1.00 0.00 C ATOM 274 CG LYS A 20 8.076 22.894 -12.097 1.00 0.00 C ATOM 275 CD LYS A 20 9.174 23.397 -13.018 1.00 0.00 C ATOM 276 CE LYS A 20 8.618 24.306 -14.104 1.00 0.00 C ATOM 277 NZ LYS A 20 8.280 25.656 -13.576 1.00 0.00 N ATOM 0 H LYS A 20 8.766 19.865 -9.503 1.00 0.00 H new ATOM 0 HA LYS A 20 7.667 22.581 -9.363 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.603 22.077 -10.842 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.648 20.875 -11.687 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.256 22.493 -12.692 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.674 23.727 -11.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.919 23.938 -12.435 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.682 22.549 -13.477 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.349 24.402 -14.907 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.727 23.852 -14.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.904 26.246 -14.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.564 25.567 -12.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.135 26.100 -13.185 1.00 0.00 H new ATOM 291 N CYS A 21 5.486 22.225 -10.644 1.00 0.00 N ATOM 292 CA CYS A 21 4.110 21.974 -11.054 1.00 0.00 C ATOM 293 C CYS A 21 3.815 22.629 -12.400 1.00 0.00 C ATOM 294 O CYS A 21 3.994 23.836 -12.568 1.00 0.00 O ATOM 295 CB CYS A 21 3.137 22.497 -9.995 1.00 0.00 C ATOM 296 SG CYS A 21 2.713 21.280 -8.708 1.00 0.00 S ATOM 0 H CYS A 21 5.750 23.210 -10.636 1.00 0.00 H new ATOM 0 HA CYS A 21 3.979 20.897 -11.158 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.573 23.376 -9.519 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.221 22.822 -10.488 1.00 0.00 H new ATOM 0 HG CYS A 21 1.888 21.816 -7.859 1.00 0.00 H new ATOM 301 N LEU A 22 3.362 21.825 -13.356 1.00 0.00 N ATOM 302 CA LEU A 22 3.041 22.326 -14.688 1.00 0.00 C ATOM 303 C LEU A 22 1.541 22.558 -14.835 1.00 0.00 C ATOM 304 O LEU A 22 0.725 21.986 -14.113 1.00 0.00 O ATOM 305 CB LEU A 22 3.523 21.340 -15.754 1.00 0.00 C ATOM 306 CG LEU A 22 4.992 21.459 -16.163 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.573 20.088 -16.470 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.139 22.384 -17.362 1.00 0.00 C ATOM 0 H LEU A 22 3.209 20.824 -13.234 1.00 0.00 H new ATOM 0 HA LEU A 22 3.552 23.279 -14.825 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.349 20.328 -15.389 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.907 21.468 -16.644 1.00 0.00 H new ATOM 0 HG LEU A 22 5.548 21.888 -15.329 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.619 20.192 -16.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.503 19.456 -15.584 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.015 19.631 -17.287 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.191 22.457 -17.639 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.570 21.985 -18.201 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.762 23.374 -17.106 1.00 0.00 H new ATOM 320 N PRO A 23 1.166 23.417 -15.796 1.00 0.00 N ATOM 321 CA PRO A 23 -0.238 23.743 -16.063 1.00 0.00 C ATOM 322 C PRO A 23 -0.998 22.572 -16.677 1.00 0.00 C ATOM 323 O PRO A 23 -0.400 21.572 -17.075 1.00 0.00 O ATOM 324 CB PRO A 23 -0.149 24.904 -17.057 1.00 0.00 C ATOM 325 CG PRO A 23 1.168 24.727 -17.729 1.00 0.00 C ATOM 326 CD PRO A 23 2.085 24.135 -16.695 1.00 0.00 C ATOM 0 HA PRO A 23 -0.781 23.986 -15.150 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.968 24.873 -17.776 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.208 25.866 -16.548 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.079 24.070 -18.594 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.552 25.680 -18.091 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.816 23.462 -17.144 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.645 24.906 -16.165 1.00 0.00 H new ATOM 334 N ARG A 24 -2.318 22.704 -16.751 1.00 0.00 N ATOM 335 CA ARG A 24 -3.160 21.656 -17.316 1.00 0.00 C ATOM 336 C ARG A 24 -3.041 21.624 -18.837 1.00 0.00 C ATOM 337 O ARG A 24 -3.277 20.594 -19.466 1.00 0.00 O ATOM 338 CB ARG A 24 -4.620 21.872 -16.913 1.00 0.00 C ATOM 339 CG ARG A 24 -5.284 23.036 -17.629 1.00 0.00 C ATOM 340 CD ARG A 24 -6.131 22.560 -18.799 1.00 0.00 C ATOM 341 NE ARG A 24 -7.523 22.344 -18.414 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.464 21.936 -19.259 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.163 21.702 -20.529 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.709 21.762 -18.834 1.00 0.00 N ATOM 0 H ARG A 24 -2.828 23.526 -16.427 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.819 20.699 -16.921 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.183 20.962 -17.118 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.670 22.042 -15.837 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.909 23.588 -16.927 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.521 23.727 -17.988 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.087 23.296 -19.602 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.716 21.633 -19.194 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.787 22.516 -17.444 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.207 21.835 -20.859 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.887 21.389 -21.175 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.944 21.941 -17.858 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.431 21.449 -19.483 1.00 0.00 H new ATOM 358 N ALA A 25 -2.673 22.760 -19.420 1.00 0.00 N ATOM 359 CA ALA A 25 -2.521 22.862 -20.866 1.00 0.00 C ATOM 360 C ALA A 25 -1.310 22.070 -21.348 1.00 0.00 C ATOM 361 O ALA A 25 -1.154 21.823 -22.544 1.00 0.00 O ATOM 362 CB ALA A 25 -2.400 24.320 -21.283 1.00 0.00 C ATOM 0 H ALA A 25 -2.475 23.623 -18.913 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.410 22.435 -21.331 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.287 24.381 -22.365 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.297 24.860 -20.981 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.529 24.765 -20.802 1.00 0.00 H new ATOM 368 N PHE A 26 -0.456 21.675 -20.410 1.00 0.00 N ATOM 369 CA PHE A 26 0.742 20.912 -20.740 1.00 0.00 C ATOM 370 C PHE A 26 0.391 19.677 -21.565 1.00 0.00 C ATOM 371 O PHE A 26 1.218 19.165 -22.319 1.00 0.00 O ATOM 372 CB PHE A 26 1.474 20.495 -19.463 1.00 0.00 C ATOM 373 CG PHE A 26 1.007 19.181 -18.906 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.291 19.030 -18.446 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.866 18.095 -18.843 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.723 17.822 -17.932 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.439 16.884 -18.331 1.00 0.00 C ATOM 378 CZ PHE A 26 0.143 16.747 -17.876 1.00 0.00 C ATOM 0 H PHE A 26 -0.571 21.870 -19.416 1.00 0.00 H new ATOM 0 HA PHE A 26 1.396 21.550 -21.334 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.542 20.434 -19.670 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.340 21.269 -18.707 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.973 19.866 -18.490 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.881 18.196 -19.198 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.737 17.718 -17.574 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.119 16.046 -18.287 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.193 15.801 -17.477 1.00 0.00 H new ATOM 388 N HIS A 27 -0.842 19.204 -21.415 1.00 0.00 N ATOM 389 CA HIS A 27 -1.304 18.029 -22.145 1.00 0.00 C ATOM 390 C HIS A 27 -1.146 18.228 -23.650 1.00 0.00 C ATOM 391 O HIS A 27 -1.966 18.888 -24.288 1.00 0.00 O ATOM 392 CB HIS A 27 -2.766 17.735 -21.808 1.00 0.00 C ATOM 393 CG HIS A 27 -3.394 16.715 -22.707 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.277 15.357 -22.502 1.00 0.00 N ATOM 395 CD2 HIS A 27 -4.151 16.862 -23.820 1.00 0.00 C ATOM 396 CE1 HIS A 27 -3.933 14.712 -23.451 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.473 15.603 -24.263 1.00 0.00 N ATOM 0 H HIS A 27 -1.539 19.616 -20.795 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.692 17.179 -21.842 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.830 17.387 -20.777 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.338 18.661 -21.868 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.447 17.796 -24.275 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.014 13.639 -23.546 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.037 15.390 -25.085 1.00 0.00 H new ATOM 405 N CYS A 28 -0.087 17.653 -24.210 1.00 0.00 N ATOM 406 CA CYS A 28 0.179 17.768 -25.639 1.00 0.00 C ATOM 407 C CYS A 28 0.147 19.228 -26.082 1.00 0.00 C ATOM 408 O CYS A 28 -0.867 19.712 -26.585 1.00 0.00 O ATOM 409 CB CYS A 28 -0.845 16.958 -26.436 1.00 0.00 C ATOM 410 SG CYS A 28 -0.683 15.155 -26.239 1.00 0.00 S ATOM 0 H CYS A 28 0.601 17.103 -23.696 1.00 0.00 H new ATOM 0 HA CYS A 28 1.175 17.370 -25.832 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.847 17.258 -26.130 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.747 17.208 -27.493 1.00 0.00 H new ATOM 415 N ASP A 29 1.264 19.922 -25.893 1.00 0.00 N ATOM 416 CA ASP A 29 1.365 21.326 -26.275 1.00 0.00 C ATOM 417 C ASP A 29 2.142 21.480 -27.579 1.00 0.00 C ATOM 418 O ASP A 29 1.726 22.207 -28.479 1.00 0.00 O ATOM 419 CB ASP A 29 2.041 22.131 -25.165 1.00 0.00 C ATOM 420 CG ASP A 29 3.425 21.609 -24.832 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.518 20.572 -24.142 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.415 22.236 -25.263 1.00 0.00 O ATOM 0 H ASP A 29 2.112 19.536 -25.478 1.00 0.00 H new ATOM 0 HA ASP A 29 0.356 21.709 -26.427 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.113 23.175 -25.470 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.420 22.103 -24.270 1.00 0.00 H new ATOM 427 N GLY A 30 3.275 20.791 -27.671 1.00 0.00 N ATOM 428 CA GLY A 30 4.093 20.866 -28.867 1.00 0.00 C ATOM 429 C GLY A 30 5.561 20.613 -28.583 1.00 0.00 C ATOM 430 O GLY A 30 6.324 20.259 -29.482 1.00 0.00 O ATOM 0 H GLY A 30 3.641 20.182 -26.939 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.736 20.137 -29.594 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.978 21.850 -29.321 1.00 0.00 H new ATOM 434 N LYS A 31 5.959 20.796 -27.328 1.00 0.00 N ATOM 435 CA LYS A 31 7.344 20.586 -26.926 1.00 0.00 C ATOM 436 C LYS A 31 7.445 20.352 -25.422 1.00 0.00 C ATOM 437 O LYS A 31 6.444 20.403 -24.708 1.00 0.00 O ATOM 438 CB LYS A 31 8.201 21.790 -27.325 1.00 0.00 C ATOM 439 CG LYS A 31 7.727 23.100 -26.718 1.00 0.00 C ATOM 440 CD LYS A 31 8.637 24.254 -27.105 1.00 0.00 C ATOM 441 CE LYS A 31 9.621 24.584 -25.993 1.00 0.00 C ATOM 442 NZ LYS A 31 10.631 25.589 -26.427 1.00 0.00 N ATOM 0 H LYS A 31 5.341 21.090 -26.572 1.00 0.00 H new ATOM 0 HA LYS A 31 7.714 19.699 -27.439 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.232 21.609 -27.020 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.202 21.881 -28.411 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.710 23.310 -27.050 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.695 23.009 -25.632 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.184 23.999 -28.013 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.035 25.134 -27.332 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.078 24.965 -25.128 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.128 23.673 -25.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.283 25.787 -25.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.167 25.215 -27.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.149 26.467 -26.707 1.00 0.00 H new ATOM 456 N ASP A 32 8.660 20.098 -24.948 1.00 0.00 N ATOM 457 CA ASP A 32 8.891 19.858 -23.528 1.00 0.00 C ATOM 458 C ASP A 32 8.429 21.049 -22.694 1.00 0.00 C ATOM 459 O ASP A 32 8.583 22.201 -23.100 1.00 0.00 O ATOM 460 CB ASP A 32 10.374 19.585 -23.271 1.00 0.00 C ATOM 461 CG ASP A 32 10.886 18.389 -24.050 1.00 0.00 C ATOM 462 OD1 ASP A 32 10.832 18.426 -25.297 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.341 17.417 -23.413 1.00 0.00 O ATOM 0 H ASP A 32 9.499 20.053 -25.526 1.00 0.00 H new ATOM 0 HA ASP A 32 8.311 18.983 -23.233 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.955 20.467 -23.541 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.530 19.415 -22.206 1.00 0.00 H new ATOM 468 N ASP A 33 7.860 20.763 -21.528 1.00 0.00 N ATOM 469 CA ASP A 33 7.375 21.810 -20.637 1.00 0.00 C ATOM 470 C ASP A 33 8.134 21.792 -19.314 1.00 0.00 C ATOM 471 O ASP A 33 8.288 22.825 -18.660 1.00 0.00 O ATOM 472 CB ASP A 33 5.876 21.638 -20.382 1.00 0.00 C ATOM 473 CG ASP A 33 5.113 21.274 -21.640 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.473 21.785 -22.722 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.156 20.478 -21.544 1.00 0.00 O ATOM 0 H ASP A 33 7.723 19.815 -21.178 1.00 0.00 H new ATOM 0 HA ASP A 33 7.546 22.772 -21.120 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.725 20.862 -19.632 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.472 22.563 -19.970 1.00 0.00 H new ATOM 480 N CYS A 34 8.605 20.613 -18.924 1.00 0.00 N ATOM 481 CA CYS A 34 9.346 20.459 -17.678 1.00 0.00 C ATOM 482 C CYS A 34 10.844 20.636 -17.911 1.00 0.00 C ATOM 483 O CYS A 34 11.452 21.584 -17.417 1.00 0.00 O ATOM 484 CB CYS A 34 9.074 19.084 -17.064 1.00 0.00 C ATOM 485 SG CYS A 34 9.523 18.953 -15.304 1.00 0.00 S ATOM 0 H CYS A 34 8.487 19.749 -19.453 1.00 0.00 H new ATOM 0 HA CYS A 34 9.009 21.231 -16.987 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.015 18.851 -17.176 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.627 18.331 -17.626 1.00 0.00 H new ATOM 490 N GLY A 35 11.433 19.715 -18.668 1.00 0.00 N ATOM 491 CA GLY A 35 12.854 19.787 -18.954 1.00 0.00 C ATOM 492 C GLY A 35 13.626 18.632 -18.349 1.00 0.00 C ATOM 493 O GLY A 35 14.818 18.470 -18.608 1.00 0.00 O ATOM 0 H GLY A 35 10.951 18.920 -19.088 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.004 19.795 -20.034 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.252 20.727 -18.570 1.00 0.00 H new ATOM 497 N ASN A 36 12.946 17.828 -17.539 1.00 0.00 N ATOM 498 CA ASN A 36 13.577 16.682 -16.893 1.00 0.00 C ATOM 499 C ASN A 36 13.241 15.389 -17.629 1.00 0.00 C ATOM 500 O ASN A 36 13.985 14.412 -17.559 1.00 0.00 O ATOM 501 CB ASN A 36 13.129 16.582 -15.433 1.00 0.00 C ATOM 502 CG ASN A 36 11.760 15.947 -15.291 1.00 0.00 C ATOM 503 OD1 ASN A 36 10.842 16.246 -16.055 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.616 15.064 -14.309 1.00 0.00 N ATOM 0 H ASN A 36 11.958 17.948 -17.314 1.00 0.00 H new ATOM 0 HA ASN A 36 14.657 16.828 -16.926 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.858 15.997 -14.871 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.112 17.579 -14.992 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.717 14.604 -14.165 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.404 14.846 -13.699 1.00 0.00 H new ATOM 511 N GLY A 37 12.115 15.392 -18.336 1.00 0.00 N ATOM 512 CA GLY A 37 11.700 14.215 -19.076 1.00 0.00 C ATOM 513 C GLY A 37 10.569 13.471 -18.395 1.00 0.00 C ATOM 514 O GLY A 37 10.641 12.258 -18.203 1.00 0.00 O ATOM 0 H GLY A 37 11.483 16.189 -18.409 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.385 14.511 -20.077 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.552 13.545 -19.195 1.00 0.00 H new ATOM 518 N ALA A 38 9.520 14.200 -18.027 1.00 0.00 N ATOM 519 CA ALA A 38 8.368 13.602 -17.364 1.00 0.00 C ATOM 520 C ALA A 38 7.063 14.087 -17.986 1.00 0.00 C ATOM 521 O ALA A 38 6.198 13.286 -18.339 1.00 0.00 O ATOM 522 CB ALA A 38 8.394 13.917 -15.875 1.00 0.00 C ATOM 0 H ALA A 38 9.445 15.206 -18.177 1.00 0.00 H new ATOM 0 HA ALA A 38 8.424 12.522 -17.497 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.528 13.464 -15.392 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.306 13.516 -15.434 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.366 14.997 -15.731 1.00 0.00 H new ATOM 528 N ASP A 39 6.929 15.402 -18.117 1.00 0.00 N ATOM 529 CA ASP A 39 5.729 15.994 -18.698 1.00 0.00 C ATOM 530 C ASP A 39 5.554 15.555 -20.148 1.00 0.00 C ATOM 531 O ASP A 39 4.437 15.518 -20.664 1.00 0.00 O ATOM 532 CB ASP A 39 5.797 17.520 -18.618 1.00 0.00 C ATOM 533 CG ASP A 39 6.709 18.114 -19.674 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.939 17.927 -19.570 1.00 0.00 O ATOM 535 OD2 ASP A 39 6.191 18.766 -20.605 1.00 0.00 O ATOM 0 H ASP A 39 7.636 16.078 -17.829 1.00 0.00 H new ATOM 0 HA ASP A 39 4.869 15.646 -18.126 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.795 17.932 -18.734 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.150 17.814 -17.630 1.00 0.00 H new ATOM 540 N GLU A 40 6.664 15.224 -20.799 1.00 0.00 N ATOM 541 CA GLU A 40 6.633 14.790 -22.191 1.00 0.00 C ATOM 542 C GLU A 40 5.661 13.628 -22.376 1.00 0.00 C ATOM 543 O GLU A 40 5.005 13.514 -23.411 1.00 0.00 O ATOM 544 CB GLU A 40 8.032 14.377 -22.652 1.00 0.00 C ATOM 545 CG GLU A 40 8.945 15.554 -22.953 1.00 0.00 C ATOM 546 CD GLU A 40 8.543 16.299 -24.211 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.507 16.996 -24.183 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.264 16.184 -25.224 1.00 0.00 O ATOM 0 H GLU A 40 7.596 15.248 -20.385 1.00 0.00 H new ATOM 0 HA GLU A 40 6.292 15.628 -22.799 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.492 13.759 -21.881 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.943 13.759 -23.545 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.934 16.243 -22.108 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.969 15.196 -23.059 1.00 0.00 H new ATOM 555 N GLU A 41 5.577 12.768 -21.366 1.00 0.00 N ATOM 556 CA GLU A 41 4.687 11.614 -21.418 1.00 0.00 C ATOM 557 C GLU A 41 3.240 12.051 -21.631 1.00 0.00 C ATOM 558 O GLU A 41 2.955 13.239 -21.778 1.00 0.00 O ATOM 559 CB GLU A 41 4.799 10.796 -20.130 1.00 0.00 C ATOM 560 CG GLU A 41 6.221 10.372 -19.800 1.00 0.00 C ATOM 561 CD GLU A 41 6.820 9.468 -20.860 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.222 8.411 -21.146 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.888 9.820 -21.404 1.00 0.00 O ATOM 0 H GLU A 41 6.114 12.848 -20.502 1.00 0.00 H new ATOM 0 HA GLU A 41 4.989 10.993 -22.262 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.402 11.382 -19.301 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.175 9.907 -20.219 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.845 11.259 -19.690 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.229 9.855 -18.840 1.00 0.00 H new ATOM 570 N ASN A 42 2.331 11.082 -21.647 1.00 0.00 N ATOM 571 CA ASN A 42 0.914 11.366 -21.843 1.00 0.00 C ATOM 572 C ASN A 42 0.667 11.974 -23.220 1.00 0.00 C ATOM 573 O ASN A 42 -0.347 12.634 -23.446 1.00 0.00 O ATOM 574 CB ASN A 42 0.408 12.315 -20.755 1.00 0.00 C ATOM 575 CG ASN A 42 -0.772 11.743 -19.992 1.00 0.00 C ATOM 576 OD1 ASN A 42 -1.842 12.349 -19.937 1.00 0.00 O ATOM 577 ND2 ASN A 42 -0.581 10.570 -19.400 1.00 0.00 N ATOM 0 H ASN A 42 2.550 10.093 -21.527 1.00 0.00 H new ATOM 0 HA ASN A 42 0.367 10.425 -21.778 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.218 12.530 -20.058 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.119 13.263 -21.209 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.338 10.135 -18.873 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.323 10.103 -19.472 1.00 0.00 H new ATOM 584 N CYS A 43 1.601 11.748 -24.137 1.00 0.00 N ATOM 585 CA CYS A 43 1.486 12.273 -25.493 1.00 0.00 C ATOM 586 C CYS A 43 2.267 11.408 -26.479 1.00 0.00 C ATOM 587 O CYS A 43 2.697 11.882 -27.530 1.00 0.00 O ATOM 588 CB CYS A 43 1.994 13.715 -25.548 1.00 0.00 C ATOM 589 SG CYS A 43 1.181 14.741 -26.814 1.00 0.00 S ATOM 0 H CYS A 43 2.447 11.204 -23.966 1.00 0.00 H new ATOM 0 HA CYS A 43 0.433 12.255 -25.776 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.848 14.178 -24.572 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.067 13.704 -25.739 1.00 0.00 H new ATOM 594 N GLY A 44 2.445 10.137 -26.131 1.00 0.00 N ATOM 595 CA GLY A 44 3.173 9.227 -26.996 1.00 0.00 C ATOM 596 C GLY A 44 4.674 9.327 -26.810 1.00 0.00 C ATOM 597 O GLY A 44 5.124 10.128 -25.993 1.00 0.00 O ATOM 0 H GLY A 44 2.098 9.722 -25.266 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.852 8.205 -26.795 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.924 9.441 -28.035 1.00 0.00 H new