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 180:sc= -0.0293 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.102 F(o=-0.72,f=-0.1) USER MOD Single : A 21 LYS NZ :NH3+ 132:sc= -0.142 (180deg=-0.664) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 85:sc= 1.16 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -2.07! C(o=-2.1!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -6.335 -22.503 -0.326 1.00 0.00 N ATOM 138 CA GLY A 10 -5.952 -21.618 0.748 1.00 0.00 C ATOM 139 C GLY A 10 -4.469 -21.321 0.707 1.00 0.00 C ATOM 140 O GLY A 10 -4.020 -20.296 1.221 1.00 0.00 O ATOM 0 HA2 GLY A 10 -6.515 -20.687 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.209 -22.071 1.706 1.00 0.00 H new ATOM 144 N ILE A 11 -3.702 -22.217 0.079 1.00 0.00 N ATOM 145 CA ILE A 11 -2.261 -22.028 -0.036 1.00 0.00 C ATOM 146 C ILE A 11 -1.944 -20.951 -1.067 1.00 0.00 C ATOM 147 O ILE A 11 -1.325 -19.933 -0.750 1.00 0.00 O ATOM 148 CB ILE A 11 -1.543 -23.331 -0.437 1.00 0.00 C ATOM 149 CG1 ILE A 11 -2.006 -24.489 0.449 1.00 0.00 C ATOM 150 CG2 ILE A 11 -0.035 -23.153 -0.345 1.00 0.00 C ATOM 151 CD1 ILE A 11 -1.300 -25.796 0.157 1.00 0.00 C ATOM 0 H ILE A 11 -4.055 -23.071 -0.352 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.901 -21.720 0.946 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.799 -23.567 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.844 -24.224 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.079 -24.628 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.459 -24.081 -0.631 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.279 -22.353 -1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.239 -22.896 0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.679 -26.571 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.483 -26.085 -0.878 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.228 -25.674 0.315 1.00 0.00 H new ATOM 163 N THR A 12 -2.381 -21.181 -2.302 1.00 0.00 N ATOM 164 CA THR A 12 -2.152 -20.231 -3.383 1.00 0.00 C ATOM 165 C THR A 12 -2.858 -18.911 -3.096 1.00 0.00 C ATOM 166 O THR A 12 -2.250 -17.843 -3.165 1.00 0.00 O ATOM 167 CB THR A 12 -2.643 -20.806 -4.712 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.997 -21.211 -4.616 1.00 0.00 O ATOM 169 CG2 THR A 12 -1.836 -21.998 -5.180 1.00 0.00 C ATOM 0 H THR A 12 -2.896 -22.017 -2.578 1.00 0.00 H new ATOM 0 HA THR A 12 -1.080 -20.047 -3.452 1.00 0.00 H new ATOM 0 HB THR A 12 -2.526 -20.001 -5.437 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.292 -21.574 -5.477 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.236 -22.358 -6.128 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.795 -21.703 -5.314 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.895 -22.792 -4.436 1.00 0.00 H new ATOM 177 N GLU A 13 -4.143 -18.991 -2.767 1.00 0.00 N ATOM 178 CA GLU A 13 -4.927 -17.800 -2.464 1.00 0.00 C ATOM 179 C GLU A 13 -4.386 -17.107 -1.218 1.00 0.00 C ATOM 180 O GLU A 13 -4.451 -15.885 -1.099 1.00 0.00 O ATOM 181 CB GLU A 13 -6.399 -18.165 -2.262 1.00 0.00 C ATOM 182 CG GLU A 13 -7.345 -16.986 -2.424 1.00 0.00 C ATOM 183 CD GLU A 13 -7.615 -16.650 -3.877 1.00 0.00 C ATOM 184 OE1 GLU A 13 -8.364 -17.404 -4.532 1.00 0.00 O ATOM 185 OE2 GLU A 13 -7.077 -15.632 -4.360 1.00 0.00 O ATOM 0 H GLU A 13 -4.663 -19.866 -2.704 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.848 -17.115 -3.308 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.674 -18.941 -2.976 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.527 -18.588 -1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -8.288 -17.211 -1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.921 -16.114 -1.926 1.00 0.00 H new ATOM 192 N GLY A 14 -3.846 -17.898 -0.296 1.00 0.00 N ATOM 193 CA GLY A 14 -3.296 -17.343 0.927 1.00 0.00 C ATOM 194 C GLY A 14 -2.100 -16.452 0.663 1.00 0.00 C ATOM 195 O GLY A 14 -2.135 -15.253 0.944 1.00 0.00 O ATOM 0 H GLY A 14 -3.780 -18.913 -0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.067 -16.770 1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.002 -18.155 1.593 1.00 0.00 H new ATOM 199 N GLU A 15 -1.041 -17.037 0.114 1.00 0.00 N ATOM 200 CA GLU A 15 0.168 -16.284 -0.197 1.00 0.00 C ATOM 201 C GLU A 15 -0.134 -15.209 -1.233 1.00 0.00 C ATOM 202 O GLU A 15 0.302 -14.064 -1.106 1.00 0.00 O ATOM 203 CB GLU A 15 1.263 -17.220 -0.714 1.00 0.00 C ATOM 204 CG GLU A 15 1.768 -18.202 0.330 1.00 0.00 C ATOM 205 CD GLU A 15 3.079 -17.767 0.953 1.00 0.00 C ATOM 206 OE1 GLU A 15 3.171 -16.599 1.391 1.00 0.00 O ATOM 207 OE2 GLU A 15 4.016 -18.591 1.004 1.00 0.00 O ATOM 0 H GLU A 15 -0.995 -18.028 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 15 0.522 -15.805 0.716 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.879 -17.777 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.101 -16.622 -1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.017 -18.313 1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.896 -19.182 -0.130 1.00 0.00 H new ATOM 214 N ALA A 16 -0.896 -15.589 -2.254 1.00 0.00 N ATOM 215 CA ALA A 16 -1.274 -14.663 -3.312 1.00 0.00 C ATOM 216 C ALA A 16 -2.032 -13.474 -2.736 1.00 0.00 C ATOM 217 O ALA A 16 -1.828 -12.333 -3.151 1.00 0.00 O ATOM 218 CB ALA A 16 -2.120 -15.377 -4.356 1.00 0.00 C ATOM 0 H ALA A 16 -1.263 -16.533 -2.370 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.367 -14.292 -3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.397 -14.675 -5.142 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.548 -16.198 -4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.022 -15.770 -3.887 1.00 0.00 H new ATOM 224 N LYS A 17 -2.903 -13.750 -1.772 1.00 0.00 N ATOM 225 CA LYS A 17 -3.689 -12.705 -1.128 1.00 0.00 C ATOM 226 C LYS A 17 -2.788 -11.775 -0.325 1.00 0.00 C ATOM 227 O LYS A 17 -3.039 -10.574 -0.239 1.00 0.00 O ATOM 228 CB LYS A 17 -4.749 -13.324 -0.214 1.00 0.00 C ATOM 229 CG LYS A 17 -5.584 -12.299 0.536 1.00 0.00 C ATOM 230 CD LYS A 17 -6.372 -12.940 1.667 1.00 0.00 C ATOM 231 CE LYS A 17 -6.642 -11.951 2.789 1.00 0.00 C ATOM 232 NZ LYS A 17 -6.577 -12.599 4.127 1.00 0.00 N ATOM 0 H LYS A 17 -3.083 -14.690 -1.419 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.187 -12.124 -1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.410 -13.951 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.257 -13.977 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.933 -11.523 0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.271 -11.811 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.318 -13.322 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.819 -13.794 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.914 -11.141 2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.626 -11.504 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.767 -11.891 4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.289 -13.355 4.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.630 -13.004 4.271 1.00 0.00 H new ATOM 246 N GLU A 18 -1.735 -12.338 0.259 1.00 0.00 N ATOM 247 CA GLU A 18 -0.796 -11.554 1.052 1.00 0.00 C ATOM 248 C GLU A 18 -0.043 -10.561 0.173 1.00 0.00 C ATOM 249 O GLU A 18 -0.193 -9.352 0.319 1.00 0.00 O ATOM 250 CB GLU A 18 0.194 -12.476 1.767 1.00 0.00 C ATOM 251 CG GLU A 18 0.721 -11.907 3.074 1.00 0.00 C ATOM 252 CD GLU A 18 2.163 -12.292 3.338 1.00 0.00 C ATOM 253 OE1 GLU A 18 3.041 -11.885 2.549 1.00 0.00 O ATOM 254 OE2 GLU A 18 2.416 -13.001 4.335 1.00 0.00 O ATOM 0 H GLU A 18 -1.511 -13.331 0.198 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.363 -10.996 1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.291 -13.432 1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.035 -12.677 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.637 -10.820 3.053 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.098 -12.259 3.897 1.00 0.00 H new ATOM 261 N PHE A 19 0.770 -11.085 -0.736 1.00 0.00 N ATOM 262 CA PHE A 19 1.557 -10.254 -1.641 1.00 0.00 C ATOM 263 C PHE A 19 0.665 -9.331 -2.466 1.00 0.00 C ATOM 264 O PHE A 19 1.072 -8.228 -2.834 1.00 0.00 O ATOM 265 CB PHE A 19 2.392 -11.135 -2.572 1.00 0.00 C ATOM 266 CG PHE A 19 3.637 -10.463 -3.075 1.00 0.00 C ATOM 267 CD1 PHE A 19 4.708 -10.232 -2.226 1.00 0.00 C ATOM 268 CD2 PHE A 19 3.738 -10.063 -4.398 1.00 0.00 C ATOM 269 CE1 PHE A 19 5.855 -9.615 -2.686 1.00 0.00 C ATOM 270 CE2 PHE A 19 4.883 -9.444 -4.864 1.00 0.00 C ATOM 271 CZ PHE A 19 5.943 -9.220 -4.006 1.00 0.00 C ATOM 0 H PHE A 19 0.902 -12.088 -0.867 1.00 0.00 H new ATOM 0 HA PHE A 19 2.219 -9.635 -1.035 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.669 -12.047 -2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.780 -11.433 -3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.645 -10.538 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.913 -10.237 -5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.682 -9.442 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.949 -9.136 -5.897 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.839 -8.737 -4.367 1.00 0.00 H new ATOM 281 N HIS A 20 -0.549 -9.784 -2.759 1.00 0.00 N ATOM 282 CA HIS A 20 -1.489 -8.993 -3.545 1.00 0.00 C ATOM 283 C HIS A 20 -2.036 -7.821 -2.736 1.00 0.00 C ATOM 284 O HIS A 20 -1.946 -6.668 -3.157 1.00 0.00 O ATOM 285 CB HIS A 20 -2.642 -9.871 -4.035 1.00 0.00 C ATOM 286 CG HIS A 20 -3.619 -9.145 -4.908 1.00 0.00 C ATOM 287 ND1 HIS A 20 -4.508 -8.165 -4.618 1.00 0.00 N flip ATOM 288 CD2 HIS A 20 -3.759 -9.401 -6.255 1.00 0.00 C flip ATOM 289 CE1 HIS A 20 -5.161 -7.850 -5.784 1.00 0.00 C flip ATOM 290 NE2 HIS A 20 -4.692 -8.609 -6.756 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.905 -10.693 -2.465 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.952 -8.593 -4.405 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.234 -10.718 -4.587 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.170 -10.277 -3.172 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.195 -10.133 -6.814 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.933 -7.102 -5.889 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.997 -8.588 -7.729 1.00 0.00 H new ATOM 299 N LYS A 21 -2.610 -8.122 -1.576 1.00 0.00 N ATOM 300 CA LYS A 21 -3.177 -7.091 -0.712 1.00 0.00 C ATOM 301 C LYS A 21 -2.106 -6.111 -0.244 1.00 0.00 C ATOM 302 O LYS A 21 -2.323 -4.900 -0.239 1.00 0.00 O ATOM 303 CB LYS A 21 -3.861 -7.728 0.499 1.00 0.00 C ATOM 304 CG LYS A 21 -5.321 -8.077 0.259 1.00 0.00 C ATOM 305 CD LYS A 21 -5.487 -8.992 -0.943 1.00 0.00 C ATOM 306 CE LYS A 21 -6.939 -9.074 -1.386 1.00 0.00 C ATOM 307 NZ LYS A 21 -7.479 -7.741 -1.770 1.00 0.00 N ATOM 0 H LYS A 21 -2.695 -9.071 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.916 -6.540 -1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.321 -8.633 0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.794 -7.044 1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.730 -8.562 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.893 -7.163 0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.874 -8.626 -1.767 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.125 -9.990 -0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.022 -9.757 -2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.542 -9.491 -0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.969 -7.815 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.149 -7.416 -1.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.697 -7.060 -1.850 1.00 0.00 H new ATOM 321 N ILE A 22 -0.953 -6.639 0.154 1.00 0.00 N ATOM 322 CA ILE A 22 0.141 -5.807 0.627 1.00 0.00 C ATOM 323 C ILE A 22 0.660 -4.893 -0.483 1.00 0.00 C ATOM 324 O ILE A 22 0.853 -3.694 -0.273 1.00 0.00 O ATOM 325 CB ILE A 22 1.295 -6.668 1.190 1.00 0.00 C ATOM 326 CG1 ILE A 22 2.060 -7.377 0.069 1.00 0.00 C ATOM 327 CG2 ILE A 22 0.761 -7.678 2.195 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.219 -8.212 0.572 1.00 0.00 C ATOM 0 H ILE A 22 -0.755 -7.640 0.157 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.249 -5.185 1.432 1.00 0.00 H new ATOM 0 HB ILE A 22 1.993 -6.003 1.699 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.372 -8.017 -0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.435 -6.632 -0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.585 -8.277 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.277 -7.152 3.018 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.038 -8.330 1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.719 -8.687 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.927 -7.572 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.847 -8.979 1.252 1.00 0.00 H new ATOM 340 N PHE A 23 0.871 -5.462 -1.667 1.00 0.00 N ATOM 341 CA PHE A 23 1.353 -4.691 -2.807 1.00 0.00 C ATOM 342 C PHE A 23 0.343 -3.617 -3.184 1.00 0.00 C ATOM 343 O PHE A 23 0.643 -2.421 -3.152 1.00 0.00 O ATOM 344 CB PHE A 23 1.613 -5.610 -4.002 1.00 0.00 C ATOM 345 CG PHE A 23 2.389 -4.951 -5.107 1.00 0.00 C ATOM 346 CD1 PHE A 23 1.802 -3.976 -5.898 1.00 0.00 C ATOM 347 CD2 PHE A 23 3.704 -5.308 -5.356 1.00 0.00 C ATOM 348 CE1 PHE A 23 2.514 -3.367 -6.915 1.00 0.00 C ATOM 349 CE2 PHE A 23 4.421 -4.705 -6.373 1.00 0.00 C ATOM 350 CZ PHE A 23 3.825 -3.733 -7.153 1.00 0.00 C ATOM 0 H PHE A 23 0.716 -6.451 -1.861 1.00 0.00 H new ATOM 0 HA PHE A 23 2.290 -4.210 -2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.158 -6.491 -3.661 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.659 -5.958 -4.397 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.777 -3.689 -5.718 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.175 -6.067 -4.748 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.046 -2.606 -7.522 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.445 -4.993 -6.557 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.383 -3.260 -7.948 1.00 0.00 H new ATOM 360 N THR A 24 -0.863 -4.054 -3.537 1.00 0.00 N ATOM 361 CA THR A 24 -1.930 -3.140 -3.912 1.00 0.00 C ATOM 362 C THR A 24 -2.154 -2.100 -2.815 1.00 0.00 C ATOM 363 O THR A 24 -2.397 -0.930 -3.095 1.00 0.00 O ATOM 364 CB THR A 24 -3.215 -3.932 -4.195 1.00 0.00 C ATOM 365 OG1 THR A 24 -3.753 -3.571 -5.451 1.00 0.00 O ATOM 366 CG2 THR A 24 -4.306 -3.746 -3.158 1.00 0.00 C ATOM 0 H THR A 24 -1.123 -5.040 -3.570 1.00 0.00 H new ATOM 0 HA THR A 24 -1.644 -2.608 -4.820 1.00 0.00 H new ATOM 0 HB THR A 24 -2.907 -4.977 -4.171 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.570 -4.086 -5.617 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.177 -4.340 -3.435 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.941 -4.070 -2.184 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.586 -2.694 -3.109 1.00 0.00 H new ATOM 374 N SER A 25 -2.063 -2.540 -1.566 1.00 0.00 N ATOM 375 CA SER A 25 -2.244 -1.649 -0.427 1.00 0.00 C ATOM 376 C SER A 25 -1.270 -0.475 -0.495 1.00 0.00 C ATOM 377 O SER A 25 -1.679 0.681 -0.485 1.00 0.00 O ATOM 378 CB SER A 25 -2.047 -2.414 0.882 1.00 0.00 C ATOM 379 OG SER A 25 -3.228 -3.106 1.251 1.00 0.00 O ATOM 0 H SER A 25 -1.865 -3.509 -1.316 1.00 0.00 H new ATOM 0 HA SER A 25 -3.261 -1.258 -0.461 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.226 -3.122 0.773 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.766 -1.720 1.674 1.00 0.00 H new ATOM 0 HG SER A 25 -3.255 -3.973 0.795 1.00 0.00 H new ATOM 385 N SER A 26 0.019 -0.792 -0.554 1.00 0.00 N ATOM 386 CA SER A 26 1.071 0.220 -0.612 1.00 0.00 C ATOM 387 C SER A 26 0.895 1.170 -1.798 1.00 0.00 C ATOM 388 O SER A 26 1.000 2.386 -1.644 1.00 0.00 O ATOM 389 CB SER A 26 2.443 -0.453 -0.690 1.00 0.00 C ATOM 390 OG SER A 26 3.475 0.508 -0.831 1.00 0.00 O ATOM 0 H SER A 26 0.364 -1.752 -0.563 1.00 0.00 H new ATOM 0 HA SER A 26 1.000 0.813 0.300 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.613 -1.045 0.210 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.466 -1.142 -1.534 1.00 0.00 H new ATOM 0 HG SER A 26 4.342 0.053 -0.877 1.00 0.00 H new ATOM 396 N ILE A 27 0.650 0.619 -2.984 1.00 0.00 N ATOM 397 CA ILE A 27 0.483 1.444 -4.178 1.00 0.00 C ATOM 398 C ILE A 27 -0.740 2.353 -4.056 1.00 0.00 C ATOM 399 O ILE A 27 -0.672 3.549 -4.338 1.00 0.00 O ATOM 400 CB ILE A 27 0.383 0.574 -5.459 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.986 1.318 -6.648 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.055 0.164 -5.760 1.00 0.00 C ATOM 403 CD1 ILE A 27 2.426 1.721 -6.433 1.00 0.00 C ATOM 0 H ILE A 27 0.563 -0.385 -3.144 1.00 0.00 H new ATOM 0 HA ILE A 27 1.370 2.072 -4.263 1.00 0.00 H new ATOM 0 HB ILE A 27 0.950 -0.340 -5.282 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.921 0.686 -7.534 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.392 2.210 -6.849 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.078 -0.444 -6.665 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.451 -0.414 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.665 1.056 -5.906 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.793 2.245 -7.316 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.494 2.378 -5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.031 0.831 -6.262 1.00 0.00 H new ATOM 415 N LEU A 28 -1.848 1.769 -3.629 1.00 0.00 N ATOM 416 CA LEU A 28 -3.097 2.502 -3.455 1.00 0.00 C ATOM 417 C LEU A 28 -2.947 3.599 -2.415 1.00 0.00 C ATOM 418 O LEU A 28 -3.181 4.770 -2.683 1.00 0.00 O ATOM 419 CB LEU A 28 -4.194 1.538 -3.011 1.00 0.00 C ATOM 420 CG LEU A 28 -5.067 1.002 -4.132 1.00 0.00 C ATOM 421 CD1 LEU A 28 -4.211 0.480 -5.279 1.00 0.00 C ATOM 422 CD2 LEU A 28 -5.993 -0.086 -3.613 1.00 0.00 C ATOM 0 H LEU A 28 -1.910 0.778 -3.394 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.360 2.961 -4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.731 0.696 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.830 2.044 -2.285 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.679 1.820 -4.511 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.856 0.101 -6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.594 1.289 -5.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.569 -0.324 -4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.611 -0.458 -4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.400 -0.904 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.633 0.323 -2.831 1.00 0.00 H new ATOM 434 N VAL A 29 -2.575 3.179 -1.221 1.00 0.00 N ATOM 435 CA VAL A 29 -2.398 4.068 -0.086 1.00 0.00 C ATOM 436 C VAL A 29 -1.367 5.159 -0.370 1.00 0.00 C ATOM 437 O VAL A 29 -1.611 6.326 -0.084 1.00 0.00 O ATOM 438 CB VAL A 29 -1.969 3.270 1.164 1.00 0.00 C ATOM 439 CG1 VAL A 29 -2.966 2.159 1.454 1.00 0.00 C ATOM 440 CG2 VAL A 29 -0.566 2.704 0.995 1.00 0.00 C ATOM 0 H VAL A 29 -2.385 2.200 -1.008 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.359 4.548 0.096 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.955 3.952 2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.648 1.607 2.338 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.951 2.591 1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.014 1.482 0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.288 2.147 1.890 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.543 2.039 0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.140 3.521 0.843 1.00 0.00 H new ATOM 450 N PHE A 30 -0.226 4.786 -0.944 1.00 0.00 N ATOM 451 CA PHE A 30 0.817 5.762 -1.270 1.00 0.00 C ATOM 452 C PHE A 30 0.286 6.782 -2.276 1.00 0.00 C ATOM 453 O PHE A 30 0.654 7.959 -2.252 1.00 0.00 O ATOM 454 CB PHE A 30 2.048 5.055 -1.839 1.00 0.00 C ATOM 455 CG PHE A 30 3.273 5.925 -1.879 1.00 0.00 C ATOM 456 CD1 PHE A 30 3.964 6.223 -0.715 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.733 6.443 -3.079 1.00 0.00 C ATOM 458 CE1 PHE A 30 5.091 7.023 -0.749 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.859 7.243 -3.118 1.00 0.00 C ATOM 460 CZ PHE A 30 5.539 7.533 -1.951 1.00 0.00 C ATOM 0 H PHE A 30 0.001 3.823 -1.192 1.00 0.00 H new ATOM 0 HA PHE A 30 1.105 6.283 -0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.260 4.171 -1.238 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.825 4.709 -2.848 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.618 5.826 0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.205 6.219 -3.994 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.621 7.249 0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.207 7.641 -4.060 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.420 8.158 -1.979 1.00 0.00 H new ATOM 470 N PHE A 31 -0.602 6.312 -3.140 1.00 0.00 N ATOM 471 CA PHE A 31 -1.229 7.149 -4.152 1.00 0.00 C ATOM 472 C PHE A 31 -2.532 7.723 -3.610 1.00 0.00 C ATOM 473 O PHE A 31 -3.080 8.680 -4.154 1.00 0.00 O ATOM 474 CB PHE A 31 -1.500 6.342 -5.423 1.00 0.00 C ATOM 475 CG PHE A 31 -0.295 6.196 -6.309 1.00 0.00 C ATOM 476 CD1 PHE A 31 0.456 7.303 -6.667 1.00 0.00 C ATOM 477 CD2 PHE A 31 0.085 4.950 -6.783 1.00 0.00 C ATOM 478 CE1 PHE A 31 1.564 7.171 -7.482 1.00 0.00 C ATOM 479 CE2 PHE A 31 1.193 4.812 -7.598 1.00 0.00 C ATOM 480 CZ PHE A 31 1.934 5.924 -7.948 1.00 0.00 C ATOM 0 H PHE A 31 -0.908 5.339 -3.159 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.552 7.966 -4.400 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.859 5.351 -5.145 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.299 6.824 -5.986 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.173 8.280 -6.305 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.491 4.077 -6.513 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.141 8.042 -7.755 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.479 3.836 -7.961 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.800 5.819 -8.584 1.00 0.00 H new ATOM 490 N GLY A 32 -2.995 7.150 -2.502 1.00 0.00 N ATOM 491 CA GLY A 32 -4.195 7.626 -1.859 1.00 0.00 C ATOM 492 C GLY A 32 -3.863 8.883 -1.107 1.00 0.00 C ATOM 493 O GLY A 32 -4.594 9.870 -1.137 1.00 0.00 O ATOM 0 H GLY A 32 -2.551 6.357 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.970 7.821 -2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.587 6.869 -1.179 1.00 0.00 H new ATOM 497 N VAL A 33 -2.701 8.834 -0.471 1.00 0.00 N ATOM 498 CA VAL A 33 -2.166 9.956 0.265 1.00 0.00 C ATOM 499 C VAL A 33 -1.667 11.003 -0.715 1.00 0.00 C ATOM 500 O VAL A 33 -2.158 12.119 -0.759 1.00 0.00 O ATOM 501 CB VAL A 33 -1.005 9.536 1.183 1.00 0.00 C ATOM 502 CG1 VAL A 33 -1.531 9.095 2.534 1.00 0.00 C ATOM 503 CG2 VAL A 33 -0.154 8.443 0.558 1.00 0.00 C ATOM 0 H VAL A 33 -2.104 8.007 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.963 10.359 0.889 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.365 10.407 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.697 8.801 3.171 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.071 9.919 3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.204 8.247 2.403 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.654 8.177 1.239 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.772 7.566 0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.267 8.802 -0.381 1.00 0.00 H new ATOM 513 N ALA A 34 -0.700 10.629 -1.534 1.00 0.00 N ATOM 514 CA ALA A 34 -0.170 11.546 -2.531 1.00 0.00 C ATOM 515 C ALA A 34 -1.322 12.280 -3.213 1.00 0.00 C ATOM 516 O ALA A 34 -1.347 13.508 -3.271 1.00 0.00 O ATOM 517 CB ALA A 34 0.662 10.786 -3.553 1.00 0.00 C ATOM 0 H ALA A 34 -0.268 9.705 -1.530 1.00 0.00 H new ATOM 0 HA ALA A 34 0.474 12.277 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.053 11.483 -4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.491 10.288 -3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.039 10.042 -4.048 1.00 0.00 H new ATOM 523 N ALA A 35 -2.291 11.509 -3.692 1.00 0.00 N ATOM 524 CA ALA A 35 -3.470 12.064 -4.345 1.00 0.00 C ATOM 525 C ALA A 35 -4.316 12.887 -3.372 1.00 0.00 C ATOM 526 O ALA A 35 -4.376 14.113 -3.471 1.00 0.00 O ATOM 527 CB ALA A 35 -4.303 10.941 -4.946 1.00 0.00 C ATOM 0 H ALA A 35 -2.282 10.490 -3.640 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.135 12.732 -5.138 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.183 11.361 -5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.707 10.398 -5.680 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.617 10.258 -4.157 1.00 0.00 H new ATOM 533 N PHE A 36 -4.978 12.201 -2.440 1.00 0.00 N ATOM 534 CA PHE A 36 -5.835 12.860 -1.455 1.00 0.00 C ATOM 535 C PHE A 36 -5.034 13.780 -0.534 1.00 0.00 C ATOM 536 O PHE A 36 -5.346 14.963 -0.403 1.00 0.00 O ATOM 537 CB PHE A 36 -6.585 11.814 -0.625 1.00 0.00 C ATOM 538 CG PHE A 36 -8.040 12.135 -0.426 1.00 0.00 C ATOM 539 CD1 PHE A 36 -8.838 12.487 -1.502 1.00 0.00 C ATOM 540 CD2 PHE A 36 -8.607 12.084 0.837 1.00 0.00 C ATOM 541 CE1 PHE A 36 -10.176 12.781 -1.323 1.00 0.00 C ATOM 542 CE2 PHE A 36 -9.944 12.379 1.023 1.00 0.00 C ATOM 543 CZ PHE A 36 -10.730 12.727 -0.059 1.00 0.00 C ATOM 0 H PHE A 36 -4.937 11.186 -2.347 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.552 13.475 -1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.499 10.844 -1.115 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.105 11.723 0.349 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.409 12.532 -2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.997 11.811 1.686 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.788 13.053 -2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.374 12.338 2.013 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.776 12.956 0.084 1.00 0.00 H new ATOM 553 N ALA A 37 -4.008 13.231 0.106 1.00 0.00 N ATOM 554 CA ALA A 37 -3.166 14.003 1.021 1.00 0.00 C ATOM 555 C ALA A 37 -2.707 15.322 0.397 1.00 0.00 C ATOM 556 O ALA A 37 -2.791 16.375 1.034 1.00 0.00 O ATOM 557 CB ALA A 37 -1.960 13.178 1.455 1.00 0.00 C ATOM 0 H ALA A 37 -3.736 12.253 0.010 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.769 14.244 1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.343 13.765 2.135 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.300 12.275 1.962 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.373 12.903 0.579 1.00 0.00 H new ATOM 563 N HIS A 38 -2.226 15.279 -0.847 1.00 0.00 N ATOM 564 CA HIS A 38 -1.772 16.499 -1.508 1.00 0.00 C ATOM 565 C HIS A 38 -2.947 17.425 -1.785 1.00 0.00 C ATOM 566 O HIS A 38 -2.882 18.624 -1.522 1.00 0.00 O ATOM 567 CB HIS A 38 -1.041 16.183 -2.813 1.00 0.00 C ATOM 568 CG HIS A 38 0.282 15.513 -2.612 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.882 15.388 -1.376 1.00 0.00 N ATOM 570 CD2 HIS A 38 1.123 14.927 -3.498 1.00 0.00 C ATOM 571 CE1 HIS A 38 2.035 14.755 -1.511 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.204 14.464 -2.787 1.00 0.00 N ATOM 0 H HIS A 38 -2.142 14.430 -1.406 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.074 16.999 -0.836 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.673 15.543 -3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.889 17.109 -3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.972 14.840 -4.564 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.722 14.517 -0.712 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.007 13.975 -3.182 1.00 0.00 H new ATOM 581 N LEU A 39 -4.031 16.861 -2.308 1.00 0.00 N ATOM 582 CA LEU A 39 -5.222 17.644 -2.604 1.00 0.00 C ATOM 583 C LEU A 39 -5.903 18.104 -1.311 1.00 0.00 C ATOM 584 O LEU A 39 -6.775 18.973 -1.333 1.00 0.00 O ATOM 585 CB LEU A 39 -6.192 16.834 -3.478 1.00 0.00 C ATOM 586 CG LEU A 39 -7.301 16.079 -2.735 1.00 0.00 C ATOM 587 CD1 LEU A 39 -8.445 17.019 -2.384 1.00 0.00 C ATOM 588 CD2 LEU A 39 -7.805 14.918 -3.579 1.00 0.00 C ATOM 0 H LEU A 39 -4.108 15.869 -2.534 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.923 18.533 -3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.658 17.513 -4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.613 16.113 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.888 15.681 -1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.222 16.465 -1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.074 17.821 -1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.859 17.445 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.592 14.391 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.202 15.298 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.983 14.232 -3.783 1.00 0.00 H new ATOM 600 N LEU A 40 -5.498 17.513 -0.188 1.00 0.00 N ATOM 601 CA LEU A 40 -6.064 17.858 1.111 1.00 0.00 C ATOM 602 C LEU A 40 -5.211 18.904 1.827 1.00 0.00 C ATOM 603 O LEU A 40 -5.670 19.545 2.772 1.00 0.00 O ATOM 604 CB LEU A 40 -6.187 16.608 1.984 1.00 0.00 C ATOM 605 CG LEU A 40 -7.294 15.636 1.574 1.00 0.00 C ATOM 606 CD1 LEU A 40 -7.033 14.255 2.158 1.00 0.00 C ATOM 607 CD2 LEU A 40 -8.652 16.158 2.017 1.00 0.00 C ATOM 0 H LEU A 40 -4.778 16.791 -0.154 1.00 0.00 H new ATOM 0 HA LEU A 40 -7.054 18.280 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.235 16.078 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.361 16.919 3.014 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.297 15.554 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.830 13.576 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.078 13.879 1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.003 14.320 3.246 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.428 15.454 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.663 16.270 3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.840 17.125 1.551 1.00 0.00 H new ATOM 619 N VAL A 41 -3.969 19.072 1.377 1.00 0.00 N ATOM 620 CA VAL A 41 -3.066 20.040 1.991 1.00 0.00 C ATOM 621 C VAL A 41 -3.590 21.464 1.819 1.00 0.00 C ATOM 622 O VAL A 41 -3.315 22.340 2.641 1.00 0.00 O ATOM 623 CB VAL A 41 -1.644 19.944 1.394 1.00 0.00 C ATOM 624 CG1 VAL A 41 -1.606 20.500 -0.023 1.00 0.00 C ATOM 625 CG2 VAL A 41 -0.645 20.668 2.284 1.00 0.00 C ATOM 0 H VAL A 41 -3.568 18.554 0.595 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.018 19.801 3.053 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.366 18.891 1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.593 20.420 -0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.288 19.932 -0.655 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.909 21.547 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.352 20.591 1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.925 21.718 2.366 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.645 20.214 3.275 1.00 0.00 H new