USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 216 THR OG1 : rot 180:sc= 0 USER MOD Single : A 218 MET CE :methyl -117:sc= -0.0351 (180deg=-0.38) USER MOD Single : A 219 THR OG1 : rot 68:sc= 1.13 USER MOD Single : A 228 SER OG : rot 180:sc= 0 USER MOD Single : A 231 SER OG : rot 180:sc= 0 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 213 6.681 -1.105 9.152 1.00 0.00 N ATOM 125 CA TRP A 213 6.980 -0.650 7.816 1.00 0.00 C ATOM 126 C TRP A 213 6.130 -1.433 6.854 1.00 0.00 C ATOM 127 O TRP A 213 6.087 -1.136 5.660 1.00 0.00 O ATOM 128 CB TRP A 213 8.464 -0.841 7.434 1.00 0.00 C ATOM 129 CG TRP A 213 8.978 -2.245 7.675 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.599 -2.736 8.789 1.00 0.00 C ATOM 131 CD2 TRP A 213 8.913 -3.347 6.739 1.00 0.00 C ATOM 132 NE1 TRP A 213 9.911 -4.056 8.616 1.00 0.00 N ATOM 133 CE2 TRP A 213 9.500 -4.446 7.366 1.00 0.00 C ATOM 134 CE3 TRP A 213 8.412 -3.464 5.472 1.00 0.00 C ATOM 135 CZ2 TRP A 213 9.593 -5.656 6.745 1.00 0.00 C ATOM 136 CZ3 TRP A 213 8.507 -4.686 4.838 1.00 0.00 C ATOM 137 CH2 TRP A 213 9.090 -5.770 5.468 1.00 0.00 C ATOM 0 HA TRP A 213 6.770 0.419 7.773 1.00 0.00 H new ATOM 0 HB2 TRP A 213 8.594 -0.592 6.381 1.00 0.00 H new ATOM 0 HB3 TRP A 213 9.071 -0.138 8.005 1.00 0.00 H new ATOM 0 HD1 TRP A 213 9.813 -2.163 9.679 1.00 0.00 H new ATOM 0 HE1 TRP A 213 10.373 -4.652 9.303 1.00 0.00 H new ATOM 0 HE3 TRP A 213 7.953 -2.620 4.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 10.048 -6.501 7.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 8.121 -4.797 3.836 1.00 0.00 H new ATOM 0 HH2 TRP A 213 9.152 -6.717 4.953 1.00 0.00 H new ATOM 148 N PHE A 214 5.413 -2.455 7.369 1.00 0.00 N ATOM 149 CA PHE A 214 4.571 -3.270 6.528 1.00 0.00 C ATOM 150 C PHE A 214 3.416 -2.434 6.056 1.00 0.00 C ATOM 151 O PHE A 214 2.886 -2.654 4.969 1.00 0.00 O ATOM 152 CB PHE A 214 4.001 -4.505 7.254 1.00 0.00 C ATOM 153 CG PHE A 214 5.019 -5.567 7.520 1.00 0.00 C ATOM 154 CD1 PHE A 214 5.693 -5.609 8.721 1.00 0.00 C ATOM 155 CD2 PHE A 214 5.299 -6.518 6.562 1.00 0.00 C ATOM 156 CE1 PHE A 214 6.630 -6.587 8.962 1.00 0.00 C ATOM 157 CE2 PHE A 214 6.235 -7.496 6.803 1.00 0.00 C ATOM 158 CZ PHE A 214 6.901 -7.530 8.003 1.00 0.00 C ATOM 0 H PHE A 214 5.413 -2.717 8.355 1.00 0.00 H new ATOM 0 HA PHE A 214 5.189 -3.627 5.704 1.00 0.00 H new ATOM 0 HB2 PHE A 214 3.562 -4.189 8.200 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.195 -4.928 6.655 1.00 0.00 H new ATOM 0 HD1 PHE A 214 5.484 -4.869 9.479 1.00 0.00 H new ATOM 0 HD2 PHE A 214 4.779 -6.495 5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 214 7.153 -6.612 9.907 1.00 0.00 H new ATOM 0 HE2 PHE A 214 6.446 -8.238 6.047 1.00 0.00 H new ATOM 0 HZ PHE A 214 7.637 -8.298 8.192 1.00 0.00 H new ATOM 168 N LEU A 215 3.002 -1.436 6.870 1.00 0.00 N ATOM 169 CA LEU A 215 1.897 -0.590 6.486 1.00 0.00 C ATOM 170 C LEU A 215 2.347 0.258 5.331 1.00 0.00 C ATOM 171 O LEU A 215 1.607 0.471 4.372 1.00 0.00 O ATOM 172 CB LEU A 215 1.430 0.343 7.624 1.00 0.00 C ATOM 173 CG LEU A 215 0.241 1.238 7.224 1.00 0.00 C ATOM 174 CD1 LEU A 215 -0.991 0.399 6.843 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.097 2.244 8.337 1.00 0.00 C ATOM 0 H LEU A 215 3.419 -1.216 7.774 1.00 0.00 H new ATOM 0 HA LEU A 215 1.056 -1.233 6.228 1.00 0.00 H new ATOM 0 HB2 LEU A 215 1.149 -0.260 8.487 1.00 0.00 H new ATOM 0 HB3 LEU A 215 2.263 0.974 7.934 1.00 0.00 H new ATOM 0 HG LEU A 215 0.540 1.804 6.342 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -1.811 1.062 6.566 1.00 0.00 H new ATOM 0 HD12 LEU A 215 -0.745 -0.246 5.999 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -1.291 -0.214 7.693 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -0.940 2.861 8.026 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -0.359 1.705 9.247 1.00 0.00 H new ATOM 0 HD23 LEU A 215 0.768 2.880 8.528 1.00 0.00 H new ATOM 187 N THR A 216 3.596 0.767 5.410 1.00 0.00 N ATOM 188 CA THR A 216 4.129 1.606 4.362 1.00 0.00 C ATOM 189 C THR A 216 4.245 0.796 3.102 1.00 0.00 C ATOM 190 O THR A 216 3.882 1.259 2.026 1.00 0.00 O ATOM 191 CB THR A 216 5.495 2.156 4.688 1.00 0.00 C ATOM 192 OG1 THR A 216 5.429 2.935 5.875 1.00 0.00 O ATOM 193 CG2 THR A 216 5.984 3.028 3.519 1.00 0.00 C ATOM 0 H THR A 216 4.234 0.602 6.189 1.00 0.00 H new ATOM 0 HA THR A 216 3.445 2.447 4.247 1.00 0.00 H new ATOM 0 HB THR A 216 6.192 1.332 4.843 1.00 0.00 H new ATOM 0 HG1 THR A 216 6.319 3.289 6.084 1.00 0.00 H new ATOM 0 HG21 THR A 216 6.971 3.427 3.751 1.00 0.00 H new ATOM 0 HG22 THR A 216 6.041 2.424 2.613 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.287 3.851 3.363 1.00 0.00 H new ATOM 201 N GLY A 217 4.762 -0.450 3.213 1.00 0.00 N ATOM 202 CA GLY A 217 4.923 -1.293 2.045 1.00 0.00 C ATOM 203 C GLY A 217 3.578 -1.572 1.436 1.00 0.00 C ATOM 204 O GLY A 217 3.427 -1.550 0.216 1.00 0.00 O ATOM 0 H GLY A 217 5.065 -0.872 4.091 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.569 -0.803 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.409 -2.228 2.323 1.00 0.00 H new ATOM 208 N MET A 218 2.562 -1.847 2.283 1.00 0.00 N ATOM 209 CA MET A 218 1.236 -2.132 1.782 1.00 0.00 C ATOM 210 C MET A 218 0.699 -0.900 1.104 1.00 0.00 C ATOM 211 O MET A 218 0.081 -0.980 0.044 1.00 0.00 O ATOM 212 CB MET A 218 0.250 -2.536 2.898 1.00 0.00 C ATOM 213 CG MET A 218 -1.130 -2.939 2.363 1.00 0.00 C ATOM 214 SD MET A 218 -1.077 -4.403 1.283 1.00 0.00 S ATOM 215 CE MET A 218 -0.879 -5.599 2.635 1.00 0.00 C ATOM 0 H MET A 218 2.650 -1.873 3.299 1.00 0.00 H new ATOM 0 HA MET A 218 1.324 -2.971 1.092 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.671 -3.367 3.464 1.00 0.00 H new ATOM 0 HB3 MET A 218 0.135 -1.704 3.592 1.00 0.00 H new ATOM 0 HG2 MET A 218 -1.795 -3.139 3.203 1.00 0.00 H new ATOM 0 HG3 MET A 218 -1.557 -2.102 1.810 1.00 0.00 H new ATOM 0 HE1 MET A 218 0.080 -6.108 2.533 1.00 0.00 H new ATOM 0 HE2 MET A 218 -0.913 -5.076 3.591 1.00 0.00 H new ATOM 0 HE3 MET A 218 -1.685 -6.332 2.594 1.00 0.00 H new ATOM 225 N THR A 219 0.930 0.280 1.715 1.00 0.00 N ATOM 226 CA THR A 219 0.443 1.522 1.156 1.00 0.00 C ATOM 227 C THR A 219 1.094 1.754 -0.180 1.00 0.00 C ATOM 228 O THR A 219 0.430 2.124 -1.141 1.00 0.00 O ATOM 229 CB THR A 219 0.738 2.715 2.030 1.00 0.00 C ATOM 230 OG1 THR A 219 0.118 2.552 3.299 1.00 0.00 O ATOM 231 CG2 THR A 219 0.200 3.987 1.349 1.00 0.00 C ATOM 0 H THR A 219 1.448 0.381 2.588 1.00 0.00 H new ATOM 0 HA THR A 219 -0.639 1.425 1.069 1.00 0.00 H new ATOM 0 HB THR A 219 1.815 2.803 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.551 1.817 3.782 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.411 4.853 1.977 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.685 4.114 0.381 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.877 3.896 1.206 1.00 0.00 H new ATOM 239 N VAL A 220 2.424 1.533 -0.268 1.00 0.00 N ATOM 240 CA VAL A 220 3.134 1.751 -1.512 1.00 0.00 C ATOM 241 C VAL A 220 2.590 0.818 -2.563 1.00 0.00 C ATOM 242 O VAL A 220 2.336 1.229 -3.694 1.00 0.00 O ATOM 243 CB VAL A 220 4.619 1.511 -1.392 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.251 1.549 -2.798 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.211 2.582 -0.459 1.00 0.00 C ATOM 0 H VAL A 220 3.006 1.209 0.505 1.00 0.00 H new ATOM 0 HA VAL A 220 2.984 2.796 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 220 4.830 0.531 -0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.324 1.376 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.803 0.773 -3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.073 2.524 -3.251 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.285 2.425 -0.360 1.00 0.00 H new ATOM 0 HG22 VAL A 220 5.026 3.571 -0.877 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.742 2.510 0.522 1.00 0.00 H new ATOM 255 N ALA A 221 2.392 -0.471 -2.207 1.00 0.00 N ATOM 256 CA ALA A 221 1.884 -1.428 -3.165 1.00 0.00 C ATOM 257 C ALA A 221 0.505 -1.007 -3.603 1.00 0.00 C ATOM 258 O ALA A 221 0.167 -1.094 -4.783 1.00 0.00 O ATOM 259 CB ALA A 221 1.786 -2.852 -2.589 1.00 0.00 C ATOM 0 H ALA A 221 2.577 -0.849 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 221 2.586 -1.446 -3.999 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.399 -3.527 -3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.775 -3.187 -2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.115 -2.852 -1.730 1.00 0.00 H new ATOM 265 N GLY A 222 -0.325 -0.538 -2.646 1.00 0.00 N ATOM 266 CA GLY A 222 -1.670 -0.115 -2.969 1.00 0.00 C ATOM 267 C GLY A 222 -1.612 1.063 -3.900 1.00 0.00 C ATOM 268 O GLY A 222 -2.387 1.148 -4.846 1.00 0.00 O ATOM 0 H GLY A 222 -0.075 -0.450 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.219 -0.934 -3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.207 0.152 -2.059 1.00 0.00 H new ATOM 272 N VAL A 223 -0.677 2.004 -3.649 1.00 0.00 N ATOM 273 CA VAL A 223 -0.561 3.180 -4.485 1.00 0.00 C ATOM 274 C VAL A 223 -0.199 2.756 -5.883 1.00 0.00 C ATOM 275 O VAL A 223 -0.750 3.267 -6.854 1.00 0.00 O ATOM 276 CB VAL A 223 0.490 4.151 -3.998 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.697 5.245 -5.063 1.00 0.00 C ATOM 278 CG2 VAL A 223 0.027 4.732 -2.650 1.00 0.00 C ATOM 0 H VAL A 223 -0.008 1.959 -2.881 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.524 3.689 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 223 1.449 3.656 -3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.454 5.949 -4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 223 1.025 4.787 -5.996 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.242 5.774 -5.229 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.773 5.436 -2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -0.924 5.248 -2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.097 3.924 -1.929 1.00 0.00 H new ATOM 288 N VAL A 224 0.744 1.799 -6.015 1.00 0.00 N ATOM 289 CA VAL A 224 1.159 1.349 -7.327 1.00 0.00 C ATOM 290 C VAL A 224 -0.021 0.736 -8.040 1.00 0.00 C ATOM 291 O VAL A 224 -0.269 1.033 -9.210 1.00 0.00 O ATOM 292 CB VAL A 224 2.263 0.322 -7.269 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.491 -0.251 -8.682 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.524 0.996 -6.699 1.00 0.00 C ATOM 0 H VAL A 224 1.215 1.341 -5.235 1.00 0.00 H new ATOM 0 HA VAL A 224 1.538 2.222 -7.858 1.00 0.00 H new ATOM 0 HB VAL A 224 2.000 -0.511 -6.617 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.288 -0.994 -8.649 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.573 -0.719 -9.037 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.774 0.554 -9.360 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.334 0.269 -6.649 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.818 1.823 -7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.314 1.374 -5.699 1.00 0.00 H new ATOM 304 N LEU A 225 -0.783 -0.141 -7.348 1.00 0.00 N ATOM 305 CA LEU A 225 -1.923 -0.783 -7.969 1.00 0.00 C ATOM 306 C LEU A 225 -2.950 0.252 -8.352 1.00 0.00 C ATOM 307 O LEU A 225 -3.563 0.157 -9.417 1.00 0.00 O ATOM 308 CB LEU A 225 -2.609 -1.809 -7.046 1.00 0.00 C ATOM 309 CG LEU A 225 -1.751 -3.064 -6.810 1.00 0.00 C ATOM 310 CD1 LEU A 225 -2.352 -3.951 -5.708 1.00 0.00 C ATOM 311 CD2 LEU A 225 -1.548 -3.858 -8.112 1.00 0.00 C ATOM 0 H LEU A 225 -0.619 -0.406 -6.377 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.539 -1.308 -8.844 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -2.829 -1.339 -6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -3.563 -2.103 -7.483 1.00 0.00 H new ATOM 0 HG LEU A 225 -0.770 -2.731 -6.471 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -1.723 -4.830 -5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.406 -3.388 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -3.354 -4.266 -6.000 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -0.938 -4.738 -7.910 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -2.517 -4.170 -8.503 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -1.046 -3.229 -8.847 1.00 0.00 H new ATOM 323 N LEU A 226 -3.165 1.274 -7.495 1.00 0.00 N ATOM 324 CA LEU A 226 -4.150 2.287 -7.800 1.00 0.00 C ATOM 325 C LEU A 226 -3.669 3.097 -8.970 1.00 0.00 C ATOM 326 O LEU A 226 -4.449 3.455 -9.847 1.00 0.00 O ATOM 327 CB LEU A 226 -4.424 3.253 -6.629 1.00 0.00 C ATOM 328 CG LEU A 226 -5.186 2.586 -5.471 1.00 0.00 C ATOM 329 CD1 LEU A 226 -5.221 3.496 -4.232 1.00 0.00 C ATOM 330 CD2 LEU A 226 -6.606 2.175 -5.898 1.00 0.00 C ATOM 0 H LEU A 226 -2.673 1.403 -6.611 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.081 1.762 -8.016 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -3.477 3.644 -6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -4.999 4.104 -6.993 1.00 0.00 H new ATOM 0 HG LEU A 226 -4.647 1.678 -5.202 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -5.766 2.998 -3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -4.202 3.703 -3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -5.719 4.432 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -7.118 1.707 -5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -7.161 3.058 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -6.547 1.468 -6.726 1.00 0.00 H new ATOM 342 N GLY A 227 -2.355 3.403 -9.010 1.00 0.00 N ATOM 343 CA GLY A 227 -1.809 4.190 -10.092 1.00 0.00 C ATOM 344 C GLY A 227 -1.995 3.447 -11.382 1.00 0.00 C ATOM 345 O GLY A 227 -2.334 4.042 -12.400 1.00 0.00 O ATOM 0 H GLY A 227 -1.675 3.113 -8.307 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.307 5.159 -10.141 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.750 4.384 -9.919 1.00 0.00 H new ATOM 349 N SER A 228 -1.765 2.117 -11.368 1.00 0.00 N ATOM 350 CA SER A 228 -1.918 1.330 -12.571 1.00 0.00 C ATOM 351 C SER A 228 -3.365 1.360 -12.993 1.00 0.00 C ATOM 352 O SER A 228 -3.671 1.538 -14.169 1.00 0.00 O ATOM 353 CB SER A 228 -1.503 -0.145 -12.383 1.00 0.00 C ATOM 354 OG SER A 228 -1.653 -0.869 -13.602 1.00 0.00 O ATOM 0 H SER A 228 -1.478 1.589 -10.543 1.00 0.00 H new ATOM 0 HA SER A 228 -1.264 1.768 -13.325 1.00 0.00 H new ATOM 0 HB2 SER A 228 -0.467 -0.197 -12.048 1.00 0.00 H new ATOM 0 HB3 SER A 228 -2.113 -0.603 -11.604 1.00 0.00 H new ATOM 0 HG SER A 228 -1.384 -1.801 -13.464 1.00 0.00 H new ATOM 360 N LEU A 229 -4.291 1.173 -12.026 1.00 0.00 N ATOM 361 CA LEU A 229 -5.707 1.165 -12.332 1.00 0.00 C ATOM 362 C LEU A 229 -6.111 2.495 -12.915 1.00 0.00 C ATOM 363 O LEU A 229 -6.818 2.549 -13.921 1.00 0.00 O ATOM 364 CB LEU A 229 -6.575 0.900 -11.083 1.00 0.00 C ATOM 365 CG LEU A 229 -8.087 0.890 -11.380 1.00 0.00 C ATOM 366 CD1 LEU A 229 -8.457 -0.217 -12.381 1.00 0.00 C ATOM 367 CD2 LEU A 229 -8.904 0.760 -10.083 1.00 0.00 C ATOM 0 H LEU A 229 -4.069 1.028 -11.041 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.873 0.358 -13.046 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.291 -0.059 -10.649 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -6.364 1.664 -10.334 1.00 0.00 H new ATOM 0 HG LEU A 229 -8.338 1.845 -11.841 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -9.531 -0.195 -12.567 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -7.923 -0.054 -13.317 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.180 -1.187 -11.969 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -9.968 0.756 -10.322 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -8.641 -0.170 -9.579 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -8.683 1.602 -9.428 1.00 0.00 H new ATOM 379 N PHE A 230 -5.670 3.609 -12.294 1.00 0.00 N ATOM 380 CA PHE A 230 -6.032 4.922 -12.789 1.00 0.00 C ATOM 381 C PHE A 230 -5.398 5.144 -14.139 1.00 0.00 C ATOM 382 O PHE A 230 -6.010 5.743 -15.021 1.00 0.00 O ATOM 383 CB PHE A 230 -5.597 6.068 -11.852 1.00 0.00 C ATOM 384 CG PHE A 230 -6.635 6.449 -10.843 1.00 0.00 C ATOM 385 CD1 PHE A 230 -6.913 5.625 -9.771 1.00 0.00 C ATOM 386 CD2 PHE A 230 -7.329 7.634 -10.969 1.00 0.00 C ATOM 387 CE1 PHE A 230 -7.866 5.980 -8.846 1.00 0.00 C ATOM 388 CE2 PHE A 230 -8.283 7.988 -10.043 1.00 0.00 C ATOM 389 CZ PHE A 230 -8.551 7.162 -8.982 1.00 0.00 C ATOM 0 H PHE A 230 -5.075 3.611 -11.466 1.00 0.00 H new ATOM 0 HA PHE A 230 -7.120 4.940 -12.850 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.687 5.773 -11.330 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.350 6.943 -12.453 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -6.378 4.694 -9.658 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -7.122 8.290 -11.802 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -8.076 5.328 -8.011 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -8.822 8.918 -10.152 1.00 0.00 H new ATOM 0 HZ PHE A 230 -9.299 7.441 -8.255 1.00 0.00 H new ATOM 399 N SER A 231 -4.142 4.680 -14.323 1.00 0.00 N ATOM 400 CA SER A 231 -3.460 4.865 -15.589 1.00 0.00 C ATOM 401 C SER A 231 -4.213 4.136 -16.672 1.00 0.00 C ATOM 402 O SER A 231 -4.408 4.670 -17.760 1.00 0.00 O ATOM 403 CB SER A 231 -2.010 4.337 -15.575 1.00 0.00 C ATOM 404 OG SER A 231 -1.381 4.562 -16.834 1.00 0.00 O ATOM 0 H SER A 231 -3.601 4.185 -13.614 1.00 0.00 H new ATOM 0 HA SER A 231 -3.426 5.939 -15.773 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.444 4.833 -14.786 1.00 0.00 H new ATOM 0 HB3 SER A 231 -2.008 3.271 -15.347 1.00 0.00 H new ATOM 0 HG SER A 231 -0.462 4.222 -16.806 1.00 0.00 H new ATOM 410 N ARG A 232 -4.632 2.876 -16.401 1.00 0.00 N ATOM 411 CA ARG A 232 -5.359 2.114 -17.394 1.00 0.00 C ATOM 412 C ARG A 232 -6.687 2.776 -17.637 1.00 0.00 C ATOM 413 O ARG A 232 -7.156 2.844 -18.771 1.00 0.00 O ATOM 414 CB ARG A 232 -5.619 0.654 -16.973 1.00 0.00 C ATOM 415 CG ARG A 232 -4.340 -0.188 -16.950 1.00 0.00 C ATOM 416 CD ARG A 232 -4.577 -1.608 -16.425 1.00 0.00 C ATOM 417 NE ARG A 232 -5.472 -2.321 -17.384 1.00 0.00 N ATOM 418 CZ ARG A 232 -5.927 -3.578 -17.099 1.00 0.00 C ATOM 419 NH1 ARG A 232 -5.556 -4.195 -15.941 1.00 0.00 N ATOM 420 NH2 ARG A 232 -6.751 -4.216 -17.980 1.00 0.00 N ATOM 0 H ARG A 232 -4.474 2.391 -15.517 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.741 2.092 -18.291 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -6.076 0.641 -15.984 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.334 0.203 -17.661 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -3.927 -0.242 -17.957 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -3.595 0.306 -16.326 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -3.630 -2.138 -16.324 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -5.031 -1.575 -15.435 1.00 0.00 H new ATOM 0 HE ARG A 232 -5.745 -1.868 -18.256 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -4.937 -3.718 -15.285 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -5.897 -5.133 -15.731 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -7.025 -3.755 -18.847 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -7.093 -5.154 -17.771 1.00 0.00 H new ATOM 434 N LYS A 233 -7.332 3.265 -16.552 1.00 0.00 N ATOM 435 CA LYS A 233 -8.610 3.927 -16.678 1.00 0.00 C ATOM 436 C LYS A 233 -9.631 2.916 -17.236 1.00 0.00 C ATOM 437 O LYS A 233 -9.717 1.790 -16.672 1.00 0.00 O ATOM 438 CB LYS A 233 -8.565 5.169 -17.599 1.00 0.00 C ATOM 439 CG LYS A 233 -9.650 6.196 -17.259 1.00 0.00 C ATOM 440 CD LYS A 233 -9.525 7.476 -18.091 1.00 0.00 C ATOM 441 CE LYS A 233 -10.853 8.226 -18.221 1.00 0.00 C ATOM 442 NZ LYS A 233 -11.664 7.651 -19.315 1.00 0.00 N ATOM 443 OXT LYS A 233 -10.345 3.261 -18.220 1.00 0.00 O ATOM 0 H LYS A 233 -6.976 3.205 -15.598 1.00 0.00 H new ATOM 0 HA LYS A 233 -8.896 4.281 -15.688 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -7.586 5.641 -17.518 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.682 4.852 -18.635 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.631 5.752 -17.426 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -9.590 6.447 -16.200 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -8.785 8.132 -17.633 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -9.155 7.224 -19.085 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -11.404 8.168 -17.282 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -10.664 9.282 -18.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -12.562 8.170 -19.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -11.142 7.728 -20.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -11.859 6.650 -19.113 1.00 0.00 H new