USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 Set 1.1: A 15 CYS SG : rot 30:sc= -1.98 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.225 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.8 K(o=-7.9,f=-5.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.32! C(o=-7.9!,f=-5.5!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00679 USER MOD Single : A 23 THR OG1 : rot 81:sc= 0.41 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0791 USER MOD Single : A 27 ASN : amide:sc= -0.0288 K(o=-0.029,f=-1.5) USER MOD Single : A 30 THR OG1 : rot 75:sc= 0.586 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.173 -6.842 -8.189 1.00 0.00 N ATOM 103 CA LYS A 11 -3.297 -7.460 -7.201 1.00 0.00 C ATOM 104 C LYS A 11 -4.063 -7.787 -5.923 1.00 0.00 C ATOM 105 O LYS A 11 -5.121 -7.223 -5.644 1.00 0.00 O ATOM 106 CB LYS A 11 -2.121 -6.534 -6.880 1.00 0.00 C ATOM 107 CG LYS A 11 -0.969 -6.651 -7.863 1.00 0.00 C ATOM 108 CD LYS A 11 -1.187 -5.775 -9.085 1.00 0.00 C ATOM 109 CE LYS A 11 0.118 -5.506 -9.818 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.115 -5.017 -11.205 1.00 0.00 N ATOM 0 HA LYS A 11 -2.915 -8.389 -7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.474 -5.503 -6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.756 -6.758 -5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.039 -6.365 -7.371 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.859 -7.690 -8.174 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.892 -6.260 -9.761 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.636 -4.830 -8.781 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.699 -4.768 -9.266 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.711 -6.420 -9.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.799 -4.845 -11.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.648 -5.732 -11.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.659 -4.131 -11.174 1.00 0.00 H new ATOM 124 N PRO A 12 -3.518 -8.719 -5.127 1.00 0.00 N ATOM 125 CA PRO A 12 -4.133 -9.140 -3.865 1.00 0.00 C ATOM 126 C PRO A 12 -4.070 -8.052 -2.798 1.00 0.00 C ATOM 127 O PRO A 12 -4.918 -7.994 -1.907 1.00 0.00 O ATOM 128 CB PRO A 12 -3.291 -10.348 -3.446 1.00 0.00 C ATOM 129 CG PRO A 12 -1.970 -10.134 -4.100 1.00 0.00 C ATOM 130 CD PRO A 12 -2.258 -9.433 -5.398 1.00 0.00 C ATOM 0 HA PRO A 12 -5.194 -9.362 -3.983 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.192 -10.404 -2.362 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.748 -11.282 -3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.315 -9.533 -3.469 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.462 -11.083 -4.273 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.457 -8.746 -5.670 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.365 -10.139 -6.221 1.00 0.00 H new ATOM 138 N TYR A 13 -3.063 -7.192 -2.895 1.00 0.00 N ATOM 139 CA TYR A 13 -2.889 -6.107 -1.937 1.00 0.00 C ATOM 140 C TYR A 13 -3.335 -4.776 -2.535 1.00 0.00 C ATOM 141 O TYR A 13 -3.459 -4.640 -3.753 1.00 0.00 O ATOM 142 CB TYR A 13 -1.427 -6.017 -1.496 1.00 0.00 C ATOM 143 CG TYR A 13 -0.876 -7.319 -0.960 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.148 -7.729 0.339 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.080 -8.137 -1.752 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.646 -8.917 0.833 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.425 -9.328 -1.267 1.00 0.00 C ATOM 148 CZ TYR A 13 0.140 -9.713 0.026 1.00 0.00 C ATOM 149 OH TYR A 13 0.643 -10.898 0.514 1.00 0.00 O ATOM 0 H TYR A 13 -2.354 -7.225 -3.628 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.511 -6.321 -1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.820 -5.696 -2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.334 -5.249 -0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.763 -7.108 0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.148 -7.837 -2.764 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.868 -9.221 1.845 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.040 -9.954 -1.897 1.00 0.00 H new ATOM 0 HH TYR A 13 1.175 -11.339 -0.181 1.00 0.00 H new ATOM 159 N ARG A 14 -3.573 -3.796 -1.670 1.00 0.00 N ATOM 160 CA ARG A 14 -4.005 -2.475 -2.111 1.00 0.00 C ATOM 161 C ARG A 14 -3.783 -1.437 -1.015 1.00 0.00 C ATOM 162 O ARG A 14 -4.129 -1.660 0.145 1.00 0.00 O ATOM 163 CB ARG A 14 -5.482 -2.505 -2.509 1.00 0.00 C ATOM 164 CG ARG A 14 -6.029 -1.148 -2.921 1.00 0.00 C ATOM 165 CD ARG A 14 -5.862 -0.910 -4.414 1.00 0.00 C ATOM 166 NE ARG A 14 -6.522 0.318 -4.849 1.00 0.00 N ATOM 167 CZ ARG A 14 -7.810 0.387 -5.167 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.572 -0.695 -5.099 1.00 0.00 N ATOM 169 NH2 ARG A 14 -8.338 1.541 -5.555 1.00 0.00 N ATOM 0 H ARG A 14 -3.474 -3.892 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.408 -2.195 -2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.613 -3.206 -3.333 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.068 -2.884 -1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.085 -1.085 -2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.514 -0.363 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.801 -0.857 -4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.272 -1.757 -4.964 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.964 1.169 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.170 -1.584 -4.802 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.561 -0.639 -5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.755 2.376 -5.609 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.327 1.593 -5.799 1.00 0.00 H new ATOM 183 N CYS A 15 -3.204 -0.301 -1.392 1.00 0.00 N ATOM 184 CA CYS A 15 -2.935 0.772 -0.442 1.00 0.00 C ATOM 185 C CYS A 15 -4.163 1.659 -0.262 1.00 0.00 C ATOM 186 O CYS A 15 -4.269 2.722 -0.873 1.00 0.00 O ATOM 187 CB CYS A 15 -1.749 1.614 -0.916 1.00 0.00 C ATOM 188 SG CYS A 15 -0.977 2.615 0.396 1.00 0.00 S ATOM 0 H CYS A 15 -2.912 -0.100 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.691 0.321 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.996 0.953 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.083 2.276 -1.715 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.115 2.012 1.540 1.00 0.00 H new ATOM 193 N ALA A 16 -5.088 1.215 0.583 1.00 0.00 N ATOM 194 CA ALA A 16 -6.308 1.969 0.846 1.00 0.00 C ATOM 195 C ALA A 16 -6.010 3.456 1.006 1.00 0.00 C ATOM 196 O ALA A 16 -6.866 4.301 0.748 1.00 0.00 O ATOM 197 CB ALA A 16 -7.003 1.431 2.088 1.00 0.00 C ATOM 0 H ALA A 16 -5.016 0.337 1.097 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.972 1.848 -0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.912 2.003 2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.259 0.382 1.936 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.337 1.522 2.946 1.00 0.00 H new ATOM 203 N GLU A 17 -4.790 3.768 1.434 1.00 0.00 N ATOM 204 CA GLU A 17 -4.382 5.154 1.630 1.00 0.00 C ATOM 205 C GLU A 17 -4.541 5.955 0.342 1.00 0.00 C ATOM 206 O GLU A 17 -5.308 6.917 0.286 1.00 0.00 O ATOM 207 CB GLU A 17 -2.929 5.217 2.107 1.00 0.00 C ATOM 208 CG GLU A 17 -2.781 5.161 3.618 1.00 0.00 C ATOM 209 CD GLU A 17 -3.428 3.929 4.222 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.339 2.849 3.601 1.00 0.00 O ATOM 211 OE2 GLU A 17 -4.022 4.045 5.314 1.00 0.00 O ATOM 0 H GLU A 17 -4.068 3.081 1.651 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.027 5.592 2.392 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.374 4.389 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.475 6.137 1.740 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.722 5.175 3.876 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.228 6.053 4.056 1.00 0.00 H new ATOM 218 N CYS A 18 -3.811 5.552 -0.693 1.00 0.00 N ATOM 219 CA CYS A 18 -3.870 6.232 -1.982 1.00 0.00 C ATOM 220 C CYS A 18 -4.649 5.403 -2.999 1.00 0.00 C ATOM 221 O CYS A 18 -5.416 5.941 -3.797 1.00 0.00 O ATOM 222 CB CYS A 18 -2.457 6.503 -2.503 1.00 0.00 C ATOM 223 SG CYS A 18 -1.365 5.045 -2.485 1.00 0.00 S ATOM 0 H CYS A 18 -3.172 4.758 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.387 7.181 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.524 6.881 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.004 7.290 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.378 4.507 -1.301 1.00 0.00 H new ATOM 228 N GLY A 19 -4.446 4.090 -2.964 1.00 0.00 N ATOM 229 CA GLY A 19 -5.137 3.208 -3.887 1.00 0.00 C ATOM 230 C GLY A 19 -4.190 2.524 -4.853 1.00 0.00 C ATOM 231 O GLY A 19 -4.542 2.269 -6.005 1.00 0.00 O ATOM 0 H GLY A 19 -3.816 3.621 -2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.684 2.453 -3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.874 3.781 -4.450 1.00 0.00 H new ATOM 235 N LYS A 20 -2.982 2.227 -4.385 1.00 0.00 N ATOM 236 CA LYS A 20 -1.980 1.569 -5.215 1.00 0.00 C ATOM 237 C LYS A 20 -2.124 0.052 -5.142 1.00 0.00 C ATOM 238 O LYS A 20 -2.675 -0.483 -4.180 1.00 0.00 O ATOM 239 CB LYS A 20 -0.573 1.980 -4.774 1.00 0.00 C ATOM 240 CG LYS A 20 -0.045 3.208 -5.494 1.00 0.00 C ATOM 241 CD LYS A 20 1.249 3.706 -4.872 1.00 0.00 C ATOM 242 CE LYS A 20 2.041 4.566 -5.845 1.00 0.00 C ATOM 243 NZ LYS A 20 3.473 4.672 -5.453 1.00 0.00 N ATOM 0 H LYS A 20 -2.673 2.432 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.137 1.882 -6.247 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.579 2.173 -3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.110 1.148 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.123 2.971 -6.545 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.794 4.000 -5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.024 4.283 -3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.855 2.855 -4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.969 4.141 -6.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.602 5.563 -5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.978 5.266 -6.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.543 5.101 -4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.899 3.724 -5.436 1.00 0.00 H new ATOM 257 N ALA A 21 -1.624 -0.635 -6.164 1.00 0.00 N ATOM 258 CA ALA A 21 -1.694 -2.090 -6.213 1.00 0.00 C ATOM 259 C ALA A 21 -0.318 -2.713 -6.005 1.00 0.00 C ATOM 260 O ALA A 21 0.652 -2.335 -6.663 1.00 0.00 O ATOM 261 CB ALA A 21 -2.287 -2.545 -7.538 1.00 0.00 C ATOM 0 H ALA A 21 -1.166 -0.207 -6.969 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.342 -2.426 -5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.333 -3.634 -7.561 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.292 -2.137 -7.646 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.661 -2.191 -8.357 1.00 0.00 H new ATOM 267 N PHE A 22 -0.240 -3.670 -5.086 1.00 0.00 N ATOM 268 CA PHE A 22 1.019 -4.345 -4.790 1.00 0.00 C ATOM 269 C PHE A 22 0.869 -5.857 -4.923 1.00 0.00 C ATOM 270 O PHE A 22 -0.112 -6.440 -4.461 1.00 0.00 O ATOM 271 CB PHE A 22 1.493 -3.990 -3.379 1.00 0.00 C ATOM 272 CG PHE A 22 1.881 -2.548 -3.222 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.918 -1.552 -3.230 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.210 -2.187 -3.065 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.273 -0.224 -3.087 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.571 -0.861 -2.920 1.00 0.00 C ATOM 277 CZ PHE A 22 2.601 0.122 -2.930 1.00 0.00 C ATOM 0 H PHE A 22 -1.033 -3.996 -4.534 1.00 0.00 H new ATOM 0 HA PHE A 22 1.763 -4.006 -5.511 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.700 -4.224 -2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.346 -4.618 -3.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.122 -1.816 -3.349 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.973 -2.951 -3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.513 0.543 -3.098 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.610 -0.594 -2.799 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.880 1.159 -2.815 1.00 0.00 H new ATOM 287 N THR A 23 1.851 -6.489 -5.561 1.00 0.00 N ATOM 288 CA THR A 23 1.829 -7.933 -5.757 1.00 0.00 C ATOM 289 C THR A 23 2.214 -8.668 -4.479 1.00 0.00 C ATOM 290 O THR A 23 1.654 -9.718 -4.162 1.00 0.00 O ATOM 291 CB THR A 23 2.783 -8.360 -6.889 1.00 0.00 C ATOM 292 OG1 THR A 23 4.110 -7.901 -6.610 1.00 0.00 O ATOM 293 CG2 THR A 23 2.319 -7.804 -8.226 1.00 0.00 C ATOM 0 H THR A 23 2.671 -6.023 -5.950 1.00 0.00 H new ATOM 0 HA THR A 23 0.808 -8.199 -6.031 1.00 0.00 H new ATOM 0 HB THR A 23 2.780 -9.449 -6.946 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.541 -8.511 -5.976 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.008 -8.119 -9.010 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.320 -8.179 -8.449 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.296 -6.715 -8.179 1.00 0.00 H new ATOM 301 N ASP A 24 3.172 -8.110 -3.747 1.00 0.00 N ATOM 302 CA ASP A 24 3.630 -8.712 -2.500 1.00 0.00 C ATOM 303 C ASP A 24 3.370 -7.782 -1.319 1.00 0.00 C ATOM 304 O ASP A 24 3.429 -6.560 -1.454 1.00 0.00 O ATOM 305 CB ASP A 24 5.122 -9.042 -2.587 1.00 0.00 C ATOM 306 CG ASP A 24 5.468 -9.837 -3.830 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.179 -11.052 -3.857 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.027 -9.244 -4.776 1.00 0.00 O ATOM 0 H ASP A 24 3.646 -7.242 -3.995 1.00 0.00 H new ATOM 0 HA ASP A 24 3.070 -9.634 -2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.697 -8.116 -2.580 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.418 -9.608 -1.704 1.00 0.00 H new ATOM 313 N ARG A 25 3.080 -8.370 -0.163 1.00 0.00 N ATOM 314 CA ARG A 25 2.808 -7.594 1.041 1.00 0.00 C ATOM 315 C ARG A 25 4.034 -6.785 1.455 1.00 0.00 C ATOM 316 O ARG A 25 3.968 -5.563 1.586 1.00 0.00 O ATOM 317 CB ARG A 25 2.383 -8.518 2.184 1.00 0.00 C ATOM 318 CG ARG A 25 2.178 -7.797 3.506 1.00 0.00 C ATOM 319 CD ARG A 25 1.771 -8.762 4.609 1.00 0.00 C ATOM 320 NE ARG A 25 2.761 -9.817 4.806 1.00 0.00 N ATOM 321 CZ ARG A 25 2.906 -10.486 5.944 1.00 0.00 C ATOM 322 NH1 ARG A 25 2.128 -10.211 6.982 1.00 0.00 N ATOM 323 NH2 ARG A 25 3.830 -11.433 6.046 1.00 0.00 N ATOM 0 H ARG A 25 3.027 -9.381 -0.035 1.00 0.00 H new ATOM 0 HA ARG A 25 1.995 -6.902 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.457 -9.022 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.140 -9.291 2.315 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.098 -7.286 3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.411 -7.032 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.637 -8.212 5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.808 -9.210 4.362 1.00 0.00 H new ATOM 0 HE ARG A 25 3.375 -10.053 4.027 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.416 -9.484 6.907 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.241 -10.726 7.855 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.430 -11.648 5.250 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.940 -11.946 6.921 1.00 0.00 H new ATOM 337 N SER A 26 5.151 -7.476 1.660 1.00 0.00 N ATOM 338 CA SER A 26 6.390 -6.823 2.064 1.00 0.00 C ATOM 339 C SER A 26 6.588 -5.515 1.304 1.00 0.00 C ATOM 340 O SER A 26 6.967 -4.499 1.884 1.00 0.00 O ATOM 341 CB SER A 26 7.582 -7.751 1.823 1.00 0.00 C ATOM 342 OG SER A 26 7.834 -7.909 0.438 1.00 0.00 O ATOM 0 H SER A 26 5.223 -8.488 1.553 1.00 0.00 H new ATOM 0 HA SER A 26 6.323 -6.598 3.128 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.467 -7.345 2.313 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.386 -8.724 2.273 1.00 0.00 H new ATOM 0 HG SER A 26 8.601 -8.505 0.311 1.00 0.00 H new ATOM 348 N ASN A 27 6.327 -5.550 0.001 1.00 0.00 N ATOM 349 CA ASN A 27 6.477 -4.368 -0.840 1.00 0.00 C ATOM 350 C ASN A 27 5.495 -3.277 -0.425 1.00 0.00 C ATOM 351 O ASN A 27 5.857 -2.103 -0.332 1.00 0.00 O ATOM 352 CB ASN A 27 6.259 -4.732 -2.310 1.00 0.00 C ATOM 353 CG ASN A 27 7.476 -5.395 -2.928 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.484 -5.616 -2.256 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.387 -5.714 -4.214 1.00 0.00 N ATOM 0 H ASN A 27 6.011 -6.383 -0.495 1.00 0.00 H new ATOM 0 HA ASN A 27 7.491 -3.988 -0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.403 -5.401 -2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.015 -3.831 -2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.174 -6.161 -4.684 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.532 -5.512 -4.732 1.00 0.00 H new ATOM 362 N LEU A 28 4.251 -3.672 -0.175 1.00 0.00 N ATOM 363 CA LEU A 28 3.216 -2.728 0.232 1.00 0.00 C ATOM 364 C LEU A 28 3.613 -2.004 1.514 1.00 0.00 C ATOM 365 O LEU A 28 3.695 -0.776 1.546 1.00 0.00 O ATOM 366 CB LEU A 28 1.886 -3.456 0.435 1.00 0.00 C ATOM 367 CG LEU A 28 0.795 -2.669 1.162 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.241 -1.572 0.267 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.319 -3.600 1.619 1.00 0.00 C ATOM 0 H LEU A 28 3.935 -4.639 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 28 3.101 -1.988 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.503 -3.751 -0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.078 -4.373 0.993 1.00 0.00 H new ATOM 0 HG LEU A 28 1.236 -2.202 2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.534 -1.023 0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.044 -0.889 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.184 -2.017 -0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.087 -3.023 2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.758 -4.095 0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.089 -4.349 2.298 1.00 0.00 H new ATOM 381 N PHE A 29 3.861 -2.772 2.570 1.00 0.00 N ATOM 382 CA PHE A 29 4.251 -2.204 3.855 1.00 0.00 C ATOM 383 C PHE A 29 5.321 -1.132 3.673 1.00 0.00 C ATOM 384 O PHE A 29 5.245 -0.055 4.265 1.00 0.00 O ATOM 385 CB PHE A 29 4.767 -3.303 4.787 1.00 0.00 C ATOM 386 CG PHE A 29 3.677 -4.011 5.539 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.620 -4.599 4.864 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.709 -4.088 6.922 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.615 -5.250 5.554 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.708 -4.739 7.618 1.00 0.00 C ATOM 391 CZ PHE A 29 1.660 -5.322 6.933 1.00 0.00 C ATOM 0 H PHE A 29 3.799 -3.790 2.561 1.00 0.00 H new ATOM 0 HA PHE A 29 3.371 -1.742 4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.326 -4.032 4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.465 -2.865 5.501 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.581 -4.548 3.786 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.526 -3.634 7.463 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.795 -5.702 5.016 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.745 -4.792 8.696 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.877 -5.833 7.474 1.00 0.00 H new ATOM 401 N THR A 30 6.320 -1.435 2.850 1.00 0.00 N ATOM 402 CA THR A 30 7.408 -0.500 2.590 1.00 0.00 C ATOM 403 C THR A 30 6.877 0.824 2.052 1.00 0.00 C ATOM 404 O THR A 30 7.324 1.896 2.461 1.00 0.00 O ATOM 405 CB THR A 30 8.421 -1.081 1.586 1.00 0.00 C ATOM 406 OG1 THR A 30 8.954 -2.312 2.085 1.00 0.00 O ATOM 407 CG2 THR A 30 9.554 -0.098 1.330 1.00 0.00 C ATOM 0 H THR A 30 6.398 -2.321 2.352 1.00 0.00 H new ATOM 0 HA THR A 30 7.911 -0.327 3.542 1.00 0.00 H new ATOM 0 HB THR A 30 7.902 -1.265 0.645 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.283 -3.020 1.994 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.257 -0.530 0.618 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.148 0.828 0.922 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.070 0.114 2.266 1.00 0.00 H new ATOM 415 N HIS A 31 5.921 0.743 1.132 1.00 0.00 N ATOM 416 CA HIS A 31 5.328 1.936 0.538 1.00 0.00 C ATOM 417 C HIS A 31 4.553 2.735 1.582 1.00 0.00 C ATOM 418 O HIS A 31 4.789 3.929 1.763 1.00 0.00 O ATOM 419 CB HIS A 31 4.403 1.551 -0.617 1.00 0.00 C ATOM 420 CG HIS A 31 3.423 2.623 -0.982 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.708 3.629 -1.880 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.153 2.840 -0.565 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.657 4.421 -1.999 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.700 3.963 -1.212 1.00 0.00 N ATOM 0 H HIS A 31 5.540 -0.136 0.782 1.00 0.00 H new ATOM 0 HA HIS A 31 6.135 2.560 0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.008 1.310 -1.491 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.857 0.647 -0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.600 2.242 0.144 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.592 5.294 -2.632 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.774 4.377 -1.103 1.00 0.00 H new ATOM 432 N GLN A 32 3.628 2.067 2.263 1.00 0.00 N ATOM 433 CA GLN A 32 2.817 2.716 3.287 1.00 0.00 C ATOM 434 C GLN A 32 3.650 3.707 4.093 1.00 0.00 C ATOM 435 O GLN A 32 3.124 4.676 4.642 1.00 0.00 O ATOM 436 CB GLN A 32 2.203 1.671 4.220 1.00 0.00 C ATOM 437 CG GLN A 32 1.167 0.787 3.544 1.00 0.00 C ATOM 438 CD GLN A 32 0.350 -0.017 4.536 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.898 -0.663 5.430 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.969 0.018 4.385 1.00 0.00 N ATOM 0 H GLN A 32 3.421 1.078 2.125 1.00 0.00 H new ATOM 0 HA GLN A 32 2.016 3.262 2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.998 1.043 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.739 2.179 5.066 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.499 1.408 2.947 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.669 0.106 2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.382 0.566 3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.569 -0.503 5.024 1.00 0.00 H new ATOM 449 N LYS A 33 4.954 3.459 4.162 1.00 0.00 N ATOM 450 CA LYS A 33 5.861 4.329 4.900 1.00 0.00 C ATOM 451 C LYS A 33 5.605 5.794 4.562 1.00 0.00 C ATOM 452 O LYS A 33 5.466 6.632 5.454 1.00 0.00 O ATOM 453 CB LYS A 33 7.315 3.969 4.586 1.00 0.00 C ATOM 454 CG LYS A 33 7.779 2.682 5.247 1.00 0.00 C ATOM 455 CD LYS A 33 9.295 2.606 5.316 1.00 0.00 C ATOM 456 CE LYS A 33 9.907 2.421 3.936 1.00 0.00 C ATOM 457 NZ LYS A 33 11.287 2.975 3.862 1.00 0.00 N ATOM 0 H LYS A 33 5.406 2.661 3.715 1.00 0.00 H new ATOM 0 HA LYS A 33 5.679 4.182 5.965 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.433 3.876 3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.961 4.786 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.364 2.619 6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.396 1.827 4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.686 3.517 5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.590 1.778 5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.928 1.360 3.687 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.279 2.910 3.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.669 2.829 2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.264 3.993 4.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.893 2.491 4.554 1.00 0.00 H new ATOM 471 N ILE A 34 5.542 6.096 3.270 1.00 0.00 N ATOM 472 CA ILE A 34 5.300 7.460 2.815 1.00 0.00 C ATOM 473 C ILE A 34 4.074 8.057 3.497 1.00 0.00 C ATOM 474 O ILE A 34 3.964 9.274 3.646 1.00 0.00 O ATOM 475 CB ILE A 34 5.105 7.518 1.288 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.819 6.792 0.889 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.305 6.911 0.577 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.211 7.303 -0.399 1.00 0.00 C ATOM 0 H ILE A 34 5.655 5.415 2.519 1.00 0.00 H new ATOM 0 HA ILE A 34 6.181 8.043 3.082 1.00 0.00 H new ATOM 0 HB ILE A 34 5.019 8.562 0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.030 5.728 0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.089 6.895 1.692 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.152 6.959 -0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.204 7.467 0.841 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.420 5.870 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.303 6.743 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.968 8.360 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.924 7.175 -1.214 1.00 0.00 H new ATOM 490 N HIS A 35 3.153 7.192 3.910 1.00 0.00 N ATOM 491 CA HIS A 35 1.934 7.633 4.578 1.00 0.00 C ATOM 492 C HIS A 35 2.165 7.793 6.078 1.00 0.00 C ATOM 493 O HIS A 35 1.848 8.831 6.659 1.00 0.00 O ATOM 494 CB HIS A 35 0.801 6.638 4.328 1.00 0.00 C ATOM 495 CG HIS A 35 0.315 6.628 2.911 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.316 7.705 2.325 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.371 5.665 1.962 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.628 7.404 1.077 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.221 6.171 0.832 1.00 0.00 N ATOM 0 H HIS A 35 3.228 6.181 3.794 1.00 0.00 H new ATOM 0 HA HIS A 35 1.653 8.602 4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.142 5.637 4.594 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.033 6.876 4.988 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.802 4.681 2.073 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.130 8.055 0.376 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.329 5.676 -0.053 1.00 0.00 H new