USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 THR OG1 : rot 92:sc= 0.0506 USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0328) USER MOD Single : A 20 HIS : no HE2:sc= 0.131 K(o=0.13,f=-0.53) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 77:sc= 0.0469 USER MOD Single : A 26 SER OG : rot -82:sc= 1.13 USER MOD Single : A 38 HIS : no HD1:sc= -2.5 X(o=-2.5,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -5.003 -25.148 -0.945 1.00 0.00 N ATOM 138 CA GLY A 10 -5.482 -24.194 -1.923 1.00 0.00 C ATOM 139 C GLY A 10 -5.825 -22.862 -1.293 1.00 0.00 C ATOM 140 O GLY A 10 -5.592 -21.810 -1.887 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.721 -24.047 -2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.363 -24.597 -2.422 1.00 0.00 H new ATOM 144 N ILE A 11 -6.371 -22.905 -0.080 1.00 0.00 N ATOM 145 CA ILE A 11 -6.728 -21.691 0.628 1.00 0.00 C ATOM 146 C ILE A 11 -5.495 -21.065 1.265 1.00 0.00 C ATOM 147 O ILE A 11 -5.376 -19.844 1.348 1.00 0.00 O ATOM 148 CB ILE A 11 -7.782 -21.965 1.715 1.00 0.00 C ATOM 149 CG1 ILE A 11 -7.332 -23.104 2.628 1.00 0.00 C ATOM 150 CG2 ILE A 11 -9.127 -22.287 1.081 1.00 0.00 C ATOM 151 CD1 ILE A 11 -8.149 -23.220 3.897 1.00 0.00 C ATOM 0 H ILE A 11 -6.573 -23.767 0.427 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.152 -21.000 -0.100 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.892 -21.066 2.321 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.392 -24.044 2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.285 -22.955 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.862 -22.478 1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.455 -21.443 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.030 -23.171 0.451 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.774 -24.049 4.497 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.069 -22.294 4.467 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.193 -23.400 3.642 1.00 0.00 H new ATOM 163 N THR A 12 -4.571 -21.916 1.700 1.00 0.00 N ATOM 164 CA THR A 12 -3.333 -21.454 2.315 1.00 0.00 C ATOM 165 C THR A 12 -2.466 -20.728 1.292 1.00 0.00 C ATOM 166 O THR A 12 -2.109 -19.563 1.477 1.00 0.00 O ATOM 167 CB THR A 12 -2.562 -22.633 2.911 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.451 -23.656 3.325 1.00 0.00 O ATOM 169 CG2 THR A 12 -1.713 -22.252 4.104 1.00 0.00 C ATOM 0 H THR A 12 -4.657 -22.930 1.638 1.00 0.00 H new ATOM 0 HA THR A 12 -3.587 -20.758 3.115 1.00 0.00 H new ATOM 0 HB THR A 12 -1.904 -22.980 2.114 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.577 -24.296 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.193 -23.134 4.478 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.983 -21.500 3.805 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.351 -21.847 4.890 1.00 0.00 H new ATOM 177 N GLU A 13 -2.131 -21.425 0.208 1.00 0.00 N ATOM 178 CA GLU A 13 -1.307 -20.846 -0.848 1.00 0.00 C ATOM 179 C GLU A 13 -2.086 -19.787 -1.623 1.00 0.00 C ATOM 180 O GLU A 13 -1.510 -18.819 -2.122 1.00 0.00 O ATOM 181 CB GLU A 13 -0.821 -21.939 -1.802 1.00 0.00 C ATOM 182 CG GLU A 13 0.579 -21.696 -2.342 1.00 0.00 C ATOM 183 CD GLU A 13 1.236 -22.966 -2.847 1.00 0.00 C ATOM 184 OE1 GLU A 13 0.925 -24.049 -2.310 1.00 0.00 O ATOM 185 OE2 GLU A 13 2.063 -22.876 -3.780 1.00 0.00 O ATOM 0 H GLU A 13 -2.417 -22.389 0.039 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.443 -20.370 -0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.840 -22.897 -1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.516 -22.015 -2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.531 -20.969 -3.153 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.197 -21.259 -1.557 1.00 0.00 H new ATOM 192 N GLY A 14 -3.397 -19.977 -1.714 1.00 0.00 N ATOM 193 CA GLY A 14 -4.238 -19.032 -2.425 1.00 0.00 C ATOM 194 C GLY A 14 -4.359 -17.712 -1.695 1.00 0.00 C ATOM 195 O GLY A 14 -4.120 -16.650 -2.269 1.00 0.00 O ATOM 0 H GLY A 14 -3.893 -20.770 -1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.827 -18.859 -3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.230 -19.462 -2.561 1.00 0.00 H new ATOM 199 N GLU A 15 -4.721 -17.779 -0.418 1.00 0.00 N ATOM 200 CA GLU A 15 -4.862 -16.582 0.398 1.00 0.00 C ATOM 201 C GLU A 15 -3.515 -15.884 0.528 1.00 0.00 C ATOM 202 O GLU A 15 -3.434 -14.656 0.508 1.00 0.00 O ATOM 203 CB GLU A 15 -5.415 -16.933 1.783 1.00 0.00 C ATOM 204 CG GLU A 15 -4.422 -17.656 2.680 1.00 0.00 C ATOM 205 CD GLU A 15 -5.094 -18.397 3.819 1.00 0.00 C ATOM 206 OE1 GLU A 15 -6.302 -18.172 4.044 1.00 0.00 O ATOM 207 OE2 GLU A 15 -4.413 -19.203 4.486 1.00 0.00 O ATOM 0 H GLU A 15 -4.922 -18.650 0.073 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.567 -15.908 -0.089 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.736 -16.016 2.278 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.301 -17.557 1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.846 -18.362 2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.715 -16.934 3.089 1.00 0.00 H new ATOM 214 N ALA A 16 -2.458 -16.681 0.643 1.00 0.00 N ATOM 215 CA ALA A 16 -1.108 -16.150 0.753 1.00 0.00 C ATOM 216 C ALA A 16 -0.772 -15.316 -0.477 1.00 0.00 C ATOM 217 O ALA A 16 -0.274 -14.194 -0.371 1.00 0.00 O ATOM 218 CB ALA A 16 -0.112 -17.287 0.917 1.00 0.00 C ATOM 0 H ALA A 16 -2.513 -17.699 0.662 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.049 -15.509 1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.896 -16.879 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.349 -17.851 1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.167 -17.947 0.051 1.00 0.00 H new ATOM 224 N LYS A 17 -1.066 -15.876 -1.646 1.00 0.00 N ATOM 225 CA LYS A 17 -0.818 -15.197 -2.911 1.00 0.00 C ATOM 226 C LYS A 17 -1.581 -13.879 -2.964 1.00 0.00 C ATOM 227 O LYS A 17 -1.007 -12.822 -3.239 1.00 0.00 O ATOM 228 CB LYS A 17 -1.242 -16.094 -4.075 1.00 0.00 C ATOM 229 CG LYS A 17 -0.513 -15.789 -5.374 1.00 0.00 C ATOM 230 CD LYS A 17 0.728 -16.651 -5.533 1.00 0.00 C ATOM 231 CE LYS A 17 1.204 -16.682 -6.976 1.00 0.00 C ATOM 232 NZ LYS A 17 1.567 -15.325 -7.471 1.00 0.00 N ATOM 0 H LYS A 17 -1.479 -16.804 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 17 0.248 -14.986 -2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.065 -17.135 -3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.315 -15.985 -4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.184 -15.957 -6.217 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.231 -14.736 -5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.523 -16.267 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.513 -17.666 -5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.068 -17.342 -7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.421 -17.101 -7.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.981 -15.402 -8.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.714 -14.731 -7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.259 -14.894 -6.825 1.00 0.00 H new ATOM 246 N GLU A 18 -2.881 -13.949 -2.690 1.00 0.00 N ATOM 247 CA GLU A 18 -3.729 -12.765 -2.695 1.00 0.00 C ATOM 248 C GLU A 18 -3.183 -11.716 -1.735 1.00 0.00 C ATOM 249 O GLU A 18 -3.142 -10.534 -2.054 1.00 0.00 O ATOM 250 CB GLU A 18 -5.162 -13.134 -2.307 1.00 0.00 C ATOM 251 CG GLU A 18 -6.038 -13.501 -3.494 1.00 0.00 C ATOM 252 CD GLU A 18 -7.436 -12.923 -3.386 1.00 0.00 C ATOM 253 OE1 GLU A 18 -7.578 -11.809 -2.838 1.00 0.00 O ATOM 254 OE2 GLU A 18 -8.389 -13.584 -3.851 1.00 0.00 O ATOM 0 H GLU A 18 -3.369 -14.815 -2.462 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.734 -12.350 -3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.137 -13.973 -1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.614 -12.295 -1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.570 -13.143 -4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.102 -14.586 -3.572 1.00 0.00 H new ATOM 261 N PHE A 19 -2.754 -12.164 -0.562 1.00 0.00 N ATOM 262 CA PHE A 19 -2.201 -11.272 0.449 1.00 0.00 C ATOM 263 C PHE A 19 -1.005 -10.507 -0.107 1.00 0.00 C ATOM 264 O PHE A 19 -0.843 -9.316 0.152 1.00 0.00 O ATOM 265 CB PHE A 19 -1.785 -12.066 1.688 1.00 0.00 C ATOM 266 CG PHE A 19 -2.767 -11.970 2.821 1.00 0.00 C ATOM 267 CD1 PHE A 19 -2.962 -10.769 3.484 1.00 0.00 C ATOM 268 CD2 PHE A 19 -3.494 -13.079 3.221 1.00 0.00 C ATOM 269 CE1 PHE A 19 -3.866 -10.677 4.526 1.00 0.00 C ATOM 270 CE2 PHE A 19 -4.398 -12.993 4.263 1.00 0.00 C ATOM 271 CZ PHE A 19 -4.584 -11.790 4.916 1.00 0.00 C ATOM 0 H PHE A 19 -2.779 -13.146 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.972 -10.555 0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.661 -13.114 1.413 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.813 -11.709 2.029 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.402 -9.896 3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.353 -14.022 2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.010 -9.735 5.035 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.958 -13.865 4.566 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.290 -11.720 5.730 1.00 0.00 H new ATOM 281 N HIS A 20 -0.174 -11.198 -0.880 1.00 0.00 N ATOM 282 CA HIS A 20 1.001 -10.577 -1.479 1.00 0.00 C ATOM 283 C HIS A 20 0.589 -9.492 -2.469 1.00 0.00 C ATOM 284 O HIS A 20 0.991 -8.333 -2.344 1.00 0.00 O ATOM 285 CB HIS A 20 1.859 -11.629 -2.185 1.00 0.00 C ATOM 286 CG HIS A 20 2.922 -12.219 -1.310 1.00 0.00 C ATOM 287 ND1 HIS A 20 2.751 -13.390 -0.602 1.00 0.00 N ATOM 288 CD2 HIS A 20 4.177 -11.794 -1.031 1.00 0.00 C ATOM 289 CE1 HIS A 20 3.853 -13.659 0.074 1.00 0.00 C ATOM 290 NE2 HIS A 20 4.734 -12.706 -0.170 1.00 0.00 N ATOM 0 H HIS A 20 -0.292 -12.186 -1.106 1.00 0.00 H new ATOM 0 HA HIS A 20 1.588 -10.119 -0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.213 -12.429 -2.548 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.328 -11.177 -3.059 1.00 0.00 H new ATOM 0 HD1 HIS A 20 1.905 -13.960 -0.601 1.00 0.00 H new ATOM 0 HD2 HIS A 20 4.651 -10.903 -1.415 1.00 0.00 H new ATOM 0 HE1 HIS A 20 4.007 -14.513 0.717 1.00 0.00 H new ATOM 299 N LYS A 21 -0.223 -9.876 -3.451 1.00 0.00 N ATOM 300 CA LYS A 21 -0.696 -8.935 -4.463 1.00 0.00 C ATOM 301 C LYS A 21 -1.427 -7.763 -3.815 1.00 0.00 C ATOM 302 O LYS A 21 -1.050 -6.606 -3.995 1.00 0.00 O ATOM 303 CB LYS A 21 -1.620 -9.643 -5.456 1.00 0.00 C ATOM 304 CG LYS A 21 -0.907 -10.660 -6.332 1.00 0.00 C ATOM 305 CD LYS A 21 -0.074 -9.981 -7.407 1.00 0.00 C ATOM 306 CE LYS A 21 0.679 -10.996 -8.252 1.00 0.00 C ATOM 307 NZ LYS A 21 2.092 -11.148 -7.809 1.00 0.00 N ATOM 0 H LYS A 21 -0.566 -10.829 -3.567 1.00 0.00 H new ATOM 0 HA LYS A 21 0.171 -8.548 -4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.415 -10.145 -4.905 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.095 -8.897 -6.093 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.264 -11.287 -5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.640 -11.317 -6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.722 -9.382 -8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.635 -9.296 -6.941 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.175 -11.961 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.657 -10.686 -9.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.571 -11.849 -8.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.581 -10.233 -7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.113 -11.469 -6.820 1.00 0.00 H new ATOM 321 N ILE A 22 -2.477 -8.074 -3.059 1.00 0.00 N ATOM 322 CA ILE A 22 -3.265 -7.057 -2.378 1.00 0.00 C ATOM 323 C ILE A 22 -2.375 -6.139 -1.547 1.00 0.00 C ATOM 324 O ILE A 22 -2.629 -4.940 -1.438 1.00 0.00 O ATOM 325 CB ILE A 22 -4.339 -7.696 -1.471 1.00 0.00 C ATOM 326 CG1 ILE A 22 -3.710 -8.299 -0.211 1.00 0.00 C ATOM 327 CG2 ILE A 22 -5.125 -8.751 -2.236 1.00 0.00 C ATOM 328 CD1 ILE A 22 -4.723 -8.915 0.728 1.00 0.00 C ATOM 0 H ILE A 22 -2.801 -9.029 -2.904 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.762 -6.466 -3.147 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.027 -6.910 -1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.986 -9.060 -0.503 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.159 -7.522 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.877 -9.190 -1.581 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.615 -8.289 -3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.446 -9.530 -2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.211 -9.323 1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.433 -8.152 1.049 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.257 -9.714 0.214 1.00 0.00 H new ATOM 340 N PHE A 23 -1.326 -6.713 -0.967 1.00 0.00 N ATOM 341 CA PHE A 23 -0.391 -5.948 -0.153 1.00 0.00 C ATOM 342 C PHE A 23 0.279 -4.868 -0.992 1.00 0.00 C ATOM 343 O PHE A 23 0.159 -3.677 -0.706 1.00 0.00 O ATOM 344 CB PHE A 23 0.666 -6.870 0.462 1.00 0.00 C ATOM 345 CG PHE A 23 1.684 -6.146 1.298 1.00 0.00 C ATOM 346 CD1 PHE A 23 1.351 -5.661 2.553 1.00 0.00 C ATOM 347 CD2 PHE A 23 2.973 -5.953 0.828 1.00 0.00 C ATOM 348 CE1 PHE A 23 2.286 -4.995 3.323 1.00 0.00 C ATOM 349 CE2 PHE A 23 3.912 -5.288 1.594 1.00 0.00 C ATOM 350 CZ PHE A 23 3.567 -4.808 2.844 1.00 0.00 C ATOM 0 H PHE A 23 -1.103 -7.705 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.948 -5.472 0.654 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.168 -7.619 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.179 -7.405 -0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.350 -5.805 2.933 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.247 -6.326 -0.148 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.014 -4.621 4.299 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.914 -5.144 1.217 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.299 -4.288 3.444 1.00 0.00 H new ATOM 360 N THR A 24 0.979 -5.295 -2.039 1.00 0.00 N ATOM 361 CA THR A 24 1.662 -4.368 -2.932 1.00 0.00 C ATOM 362 C THR A 24 0.683 -3.322 -3.466 1.00 0.00 C ATOM 363 O THR A 24 0.938 -2.118 -3.392 1.00 0.00 O ATOM 364 CB THR A 24 2.328 -5.149 -4.075 1.00 0.00 C ATOM 365 OG1 THR A 24 3.685 -4.775 -4.203 1.00 0.00 O ATOM 366 CG2 THR A 24 1.671 -4.967 -5.430 1.00 0.00 C ATOM 0 H THR A 24 1.087 -6.278 -2.289 1.00 0.00 H new ATOM 0 HA THR A 24 2.438 -3.839 -2.380 1.00 0.00 H new ATOM 0 HB THR A 24 2.218 -6.196 -3.794 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.097 -5.282 -4.934 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.207 -5.554 -6.176 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.635 -5.302 -5.380 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.698 -3.914 -5.709 1.00 0.00 H new ATOM 374 N SER A 25 -0.446 -3.792 -3.993 1.00 0.00 N ATOM 375 CA SER A 25 -1.469 -2.902 -4.527 1.00 0.00 C ATOM 376 C SER A 25 -1.876 -1.866 -3.485 1.00 0.00 C ATOM 377 O SER A 25 -1.978 -0.678 -3.781 1.00 0.00 O ATOM 378 CB SER A 25 -2.694 -3.705 -4.971 1.00 0.00 C ATOM 379 OG SER A 25 -2.373 -4.573 -6.044 1.00 0.00 O ATOM 0 H SER A 25 -0.673 -4.784 -4.061 1.00 0.00 H new ATOM 0 HA SER A 25 -1.053 -2.384 -5.391 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.076 -4.286 -4.131 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.489 -3.024 -5.275 1.00 0.00 H new ATOM 0 HG SER A 25 -1.884 -5.350 -5.701 1.00 0.00 H new ATOM 385 N SER A 26 -2.099 -2.330 -2.259 1.00 0.00 N ATOM 386 CA SER A 26 -2.486 -1.449 -1.164 1.00 0.00 C ATOM 387 C SER A 26 -1.445 -0.353 -0.960 1.00 0.00 C ATOM 388 O SER A 26 -1.786 0.790 -0.663 1.00 0.00 O ATOM 389 CB SER A 26 -2.664 -2.249 0.128 1.00 0.00 C ATOM 390 OG SER A 26 -1.421 -2.463 0.774 1.00 0.00 O ATOM 0 H SER A 26 -2.018 -3.313 -1.999 1.00 0.00 H new ATOM 0 HA SER A 26 -3.436 -0.982 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.338 -1.716 0.799 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.130 -3.208 -0.097 1.00 0.00 H new ATOM 0 HG SER A 26 -0.963 -3.224 0.359 1.00 0.00 H new ATOM 396 N ILE A 27 -0.176 -0.713 -1.123 1.00 0.00 N ATOM 397 CA ILE A 27 0.918 0.238 -0.960 1.00 0.00 C ATOM 398 C ILE A 27 0.851 1.331 -2.024 1.00 0.00 C ATOM 399 O ILE A 27 0.910 2.524 -1.710 1.00 0.00 O ATOM 400 CB ILE A 27 2.288 -0.466 -1.039 1.00 0.00 C ATOM 401 CG1 ILE A 27 2.375 -1.574 0.013 1.00 0.00 C ATOM 402 CG2 ILE A 27 3.419 0.536 -0.850 1.00 0.00 C ATOM 403 CD1 ILE A 27 3.337 -2.683 -0.354 1.00 0.00 C ATOM 0 H ILE A 27 0.120 -1.658 -1.368 1.00 0.00 H new ATOM 0 HA ILE A 27 0.810 0.688 0.027 1.00 0.00 H new ATOM 0 HB ILE A 27 2.390 -0.913 -2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.682 -1.138 0.964 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.383 -2.000 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.377 0.019 -0.909 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.367 1.295 -1.631 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.324 1.013 0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.347 -3.433 0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.019 -3.146 -1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.339 -2.270 -0.476 1.00 0.00 H new ATOM 415 N LEU A 28 0.715 0.917 -3.282 1.00 0.00 N ATOM 416 CA LEU A 28 0.631 1.862 -4.392 1.00 0.00 C ATOM 417 C LEU A 28 -0.575 2.770 -4.215 1.00 0.00 C ATOM 418 O LEU A 28 -0.469 3.992 -4.286 1.00 0.00 O ATOM 419 CB LEU A 28 0.514 1.110 -5.719 1.00 0.00 C ATOM 420 CG LEU A 28 1.787 0.412 -6.214 1.00 0.00 C ATOM 421 CD1 LEU A 28 2.501 1.273 -7.243 1.00 0.00 C ATOM 422 CD2 LEU A 28 2.724 0.073 -5.061 1.00 0.00 C ATOM 0 H LEU A 28 0.661 -0.064 -3.557 1.00 0.00 H new ATOM 0 HA LEU A 28 1.538 2.466 -4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.272 0.361 -5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.189 1.814 -6.485 1.00 0.00 H new ATOM 0 HG LEU A 28 1.489 -0.524 -6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.402 0.762 -7.583 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.841 1.448 -8.092 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.773 2.228 -6.793 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.615 -0.420 -5.449 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.012 0.989 -4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.216 -0.592 -4.363 1.00 0.00 H new ATOM 434 N VAL A 29 -1.720 2.150 -3.978 1.00 0.00 N ATOM 435 CA VAL A 29 -2.954 2.845 -3.778 1.00 0.00 C ATOM 436 C VAL A 29 -2.902 3.679 -2.498 1.00 0.00 C ATOM 437 O VAL A 29 -3.532 4.729 -2.408 1.00 0.00 O ATOM 438 CB VAL A 29 -4.085 1.805 -3.715 1.00 0.00 C ATOM 439 CG1 VAL A 29 -4.815 1.845 -2.392 1.00 0.00 C ATOM 440 CG2 VAL A 29 -5.026 1.987 -4.882 1.00 0.00 C ATOM 0 H VAL A 29 -1.805 1.135 -3.921 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.134 3.534 -4.603 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.639 0.813 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.606 1.095 -2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.114 1.636 -1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.252 2.833 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.822 1.245 -4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.459 2.987 -4.848 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.477 1.861 -5.815 1.00 0.00 H new ATOM 450 N PHE A 30 -2.130 3.211 -1.519 1.00 0.00 N ATOM 451 CA PHE A 30 -1.981 3.931 -0.260 1.00 0.00 C ATOM 452 C PHE A 30 -1.369 5.298 -0.530 1.00 0.00 C ATOM 453 O PHE A 30 -2.052 6.321 -0.477 1.00 0.00 O ATOM 454 CB PHE A 30 -1.102 3.141 0.714 1.00 0.00 C ATOM 455 CG PHE A 30 -1.877 2.424 1.784 1.00 0.00 C ATOM 456 CD1 PHE A 30 -3.093 1.826 1.499 1.00 0.00 C ATOM 457 CD2 PHE A 30 -1.385 2.348 3.078 1.00 0.00 C ATOM 458 CE1 PHE A 30 -3.805 1.165 2.483 1.00 0.00 C ATOM 459 CE2 PHE A 30 -2.093 1.690 4.066 1.00 0.00 C ATOM 460 CZ PHE A 30 -3.304 1.098 3.768 1.00 0.00 C ATOM 0 H PHE A 30 -1.601 2.341 -1.574 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.963 4.056 0.195 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.517 2.413 0.152 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.395 3.823 1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.490 1.876 0.496 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.438 2.808 3.317 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.752 0.702 2.247 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.699 1.639 5.070 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.859 0.583 4.539 1.00 0.00 H new ATOM 470 N PHE A 31 -0.080 5.302 -0.853 1.00 0.00 N ATOM 471 CA PHE A 31 0.620 6.537 -1.171 1.00 0.00 C ATOM 472 C PHE A 31 -0.016 7.185 -2.395 1.00 0.00 C ATOM 473 O PHE A 31 0.021 8.403 -2.561 1.00 0.00 O ATOM 474 CB PHE A 31 2.097 6.260 -1.438 1.00 0.00 C ATOM 475 CG PHE A 31 2.968 6.408 -0.222 1.00 0.00 C ATOM 476 CD1 PHE A 31 2.899 5.488 0.811 1.00 0.00 C ATOM 477 CD2 PHE A 31 3.856 7.467 -0.115 1.00 0.00 C ATOM 478 CE1 PHE A 31 3.700 5.622 1.931 1.00 0.00 C ATOM 479 CE2 PHE A 31 4.658 7.605 1.002 1.00 0.00 C ATOM 480 CZ PHE A 31 4.580 6.681 2.025 1.00 0.00 C ATOM 0 H PHE A 31 0.499 4.464 -0.901 1.00 0.00 H new ATOM 0 HA PHE A 31 0.543 7.215 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.203 5.248 -1.829 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.451 6.940 -2.213 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.213 4.657 0.741 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.922 8.192 -0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.637 4.899 2.731 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.345 8.435 1.075 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.207 6.787 2.898 1.00 0.00 H new ATOM 490 N GLY A 32 -0.612 6.349 -3.245 1.00 0.00 N ATOM 491 CA GLY A 32 -1.267 6.837 -4.439 1.00 0.00 C ATOM 492 C GLY A 32 -2.376 7.813 -4.104 1.00 0.00 C ATOM 493 O GLY A 32 -2.433 8.924 -4.643 1.00 0.00 O ATOM 0 H GLY A 32 -0.650 5.337 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.535 7.324 -5.084 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.677 5.997 -5.000 1.00 0.00 H new ATOM 497 N VAL A 33 -3.253 7.396 -3.196 1.00 0.00 N ATOM 498 CA VAL A 33 -4.352 8.200 -2.764 1.00 0.00 C ATOM 499 C VAL A 33 -3.849 9.401 -1.989 1.00 0.00 C ATOM 500 O VAL A 33 -4.237 10.523 -2.258 1.00 0.00 O ATOM 501 CB VAL A 33 -5.284 7.337 -1.904 1.00 0.00 C ATOM 502 CG1 VAL A 33 -5.294 7.753 -0.443 1.00 0.00 C ATOM 503 CG2 VAL A 33 -6.656 7.368 -2.491 1.00 0.00 C ATOM 0 H VAL A 33 -3.206 6.482 -2.746 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.905 8.573 -3.626 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.905 6.315 -1.913 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.971 7.106 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.288 7.665 -0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.630 8.787 -0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.325 6.757 -1.885 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.021 8.395 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.626 6.975 -3.507 1.00 0.00 H new ATOM 513 N ALA A 34 -2.972 9.143 -1.036 1.00 0.00 N ATOM 514 CA ALA A 34 -2.385 10.196 -0.223 1.00 0.00 C ATOM 515 C ALA A 34 -1.717 11.237 -1.117 1.00 0.00 C ATOM 516 O ALA A 34 -1.718 12.431 -0.813 1.00 0.00 O ATOM 517 CB ALA A 34 -1.375 9.601 0.749 1.00 0.00 C ATOM 0 H ALA A 34 -2.647 8.204 -0.804 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.173 10.685 0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.940 10.397 1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.875 8.883 1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.586 9.097 0.191 1.00 0.00 H new ATOM 523 N ALA A 35 -1.164 10.768 -2.233 1.00 0.00 N ATOM 524 CA ALA A 35 -0.506 11.641 -3.194 1.00 0.00 C ATOM 525 C ALA A 35 -1.518 12.588 -3.826 1.00 0.00 C ATOM 526 O ALA A 35 -1.515 13.789 -3.551 1.00 0.00 O ATOM 527 CB ALA A 35 0.194 10.816 -4.264 1.00 0.00 C ATOM 0 H ALA A 35 -1.160 9.782 -2.493 1.00 0.00 H new ATOM 0 HA ALA A 35 0.244 12.235 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.682 11.482 -4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.941 10.174 -3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.539 10.201 -4.786 1.00 0.00 H new ATOM 533 N PHE A 36 -2.397 12.039 -4.661 1.00 0.00 N ATOM 534 CA PHE A 36 -3.428 12.844 -5.309 1.00 0.00 C ATOM 535 C PHE A 36 -4.293 13.531 -4.255 1.00 0.00 C ATOM 536 O PHE A 36 -4.849 14.603 -4.487 1.00 0.00 O ATOM 537 CB PHE A 36 -4.298 11.970 -6.215 1.00 0.00 C ATOM 538 CG PHE A 36 -3.788 11.872 -7.625 1.00 0.00 C ATOM 539 CD1 PHE A 36 -3.881 12.953 -8.487 1.00 0.00 C ATOM 540 CD2 PHE A 36 -3.215 10.698 -8.087 1.00 0.00 C ATOM 541 CE1 PHE A 36 -3.412 12.865 -9.783 1.00 0.00 C ATOM 542 CE2 PHE A 36 -2.744 10.604 -9.383 1.00 0.00 C ATOM 543 CZ PHE A 36 -2.844 11.689 -10.232 1.00 0.00 C ATOM 0 H PHE A 36 -2.416 11.048 -4.903 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.943 13.604 -5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.360 10.968 -5.789 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.311 12.373 -6.231 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.325 13.875 -8.141 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.136 9.847 -7.427 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.489 13.715 -10.445 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.299 9.684 -9.731 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.478 11.618 -11.246 1.00 0.00 H new ATOM 553 N ALA A 37 -4.386 12.893 -3.093 1.00 0.00 N ATOM 554 CA ALA A 37 -5.162 13.412 -1.974 1.00 0.00 C ATOM 555 C ALA A 37 -4.668 14.794 -1.566 1.00 0.00 C ATOM 556 O ALA A 37 -5.448 15.742 -1.468 1.00 0.00 O ATOM 557 CB ALA A 37 -5.078 12.450 -0.794 1.00 0.00 C ATOM 0 H ALA A 37 -3.926 12.003 -2.901 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.202 13.503 -2.286 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.660 12.844 0.039 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.476 11.479 -1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.038 12.339 -0.489 1.00 0.00 H new ATOM 563 N HIS A 38 -3.363 14.901 -1.334 1.00 0.00 N ATOM 564 CA HIS A 38 -2.761 16.168 -0.941 1.00 0.00 C ATOM 565 C HIS A 38 -2.755 17.143 -2.112 1.00 0.00 C ATOM 566 O HIS A 38 -2.939 18.346 -1.934 1.00 0.00 O ATOM 567 CB HIS A 38 -1.333 15.945 -0.439 1.00 0.00 C ATOM 568 CG HIS A 38 -1.206 14.795 0.514 1.00 0.00 C ATOM 569 ND1 HIS A 38 -2.252 14.345 1.293 1.00 0.00 N ATOM 570 CD2 HIS A 38 -0.150 14.001 0.810 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.844 13.325 2.028 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.573 13.098 1.754 1.00 0.00 N ATOM 0 H HIS A 38 -2.704 14.126 -1.412 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.356 16.595 -0.134 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.679 15.772 -1.294 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.983 16.853 0.052 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.840 14.066 0.383 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.448 12.772 2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.002 12.369 2.176 1.00 0.00 H new ATOM 581 N LEU A 39 -2.547 16.614 -3.313 1.00 0.00 N ATOM 582 CA LEU A 39 -2.524 17.440 -4.515 1.00 0.00 C ATOM 583 C LEU A 39 -3.916 17.981 -4.828 1.00 0.00 C ATOM 584 O LEU A 39 -4.057 19.045 -5.433 1.00 0.00 O ATOM 585 CB LEU A 39 -1.992 16.636 -5.703 1.00 0.00 C ATOM 586 CG LEU A 39 -0.957 17.362 -6.563 1.00 0.00 C ATOM 587 CD1 LEU A 39 0.313 17.619 -5.767 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.648 16.558 -7.816 1.00 0.00 C ATOM 0 H LEU A 39 -2.392 15.620 -3.480 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.859 18.285 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.548 15.713 -5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.833 16.352 -6.336 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.373 18.323 -6.865 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.038 18.136 -6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.080 18.236 -4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.733 16.669 -5.435 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.090 17.089 -8.416 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.252 15.582 -7.534 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.560 16.425 -8.397 1.00 0.00 H new ATOM 600 N LEU A 40 -4.941 17.245 -4.411 1.00 0.00 N ATOM 601 CA LEU A 40 -6.321 17.655 -4.648 1.00 0.00 C ATOM 602 C LEU A 40 -6.945 18.257 -3.388 1.00 0.00 C ATOM 603 O LEU A 40 -8.086 18.718 -3.414 1.00 0.00 O ATOM 604 CB LEU A 40 -7.154 16.461 -5.121 1.00 0.00 C ATOM 605 CG LEU A 40 -7.438 15.402 -4.054 1.00 0.00 C ATOM 606 CD1 LEU A 40 -8.701 15.747 -3.282 1.00 0.00 C ATOM 607 CD2 LEU A 40 -7.558 14.025 -4.689 1.00 0.00 C ATOM 0 H LEU A 40 -4.843 16.363 -3.908 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.314 18.420 -5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.105 16.831 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.637 15.985 -5.954 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.603 15.386 -3.354 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.887 14.982 -2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.577 16.714 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.546 15.792 -3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.760 13.284 -3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.374 14.027 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.626 13.776 -5.196 1.00 0.00 H new ATOM 619 N VAL A 41 -6.194 18.252 -2.288 1.00 0.00 N ATOM 620 CA VAL A 41 -6.687 18.800 -1.030 1.00 0.00 C ATOM 621 C VAL A 41 -6.849 20.315 -1.119 1.00 0.00 C ATOM 622 O VAL A 41 -7.702 20.898 -0.450 1.00 0.00 O ATOM 623 CB VAL A 41 -5.749 18.447 0.146 1.00 0.00 C ATOM 624 CG1 VAL A 41 -4.477 19.283 0.105 1.00 0.00 C ATOM 625 CG2 VAL A 41 -6.470 18.627 1.473 1.00 0.00 C ATOM 0 H VAL A 41 -5.247 17.876 -2.244 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.662 18.349 -0.844 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.462 17.400 0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.837 19.013 0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.948 19.096 -0.830 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.734 20.340 0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.795 18.374 2.291 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.791 19.664 1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.341 17.972 1.506 1.00 0.00 H new