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 -124:sc= -0.158 (180deg=-0.809) USER MOD Single : A 219 THR OG1 : rot 68:sc= 1.11 USER MOD Single : A 228 SER OG : rot 72:sc= 0.252 USER MOD Single : A 231 SER OG : rot 71:sc= 0.846 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 213 6.652 -1.043 9.090 1.00 0.00 N ATOM 125 CA TRP A 213 7.006 -0.677 7.740 1.00 0.00 C ATOM 126 C TRP A 213 6.157 -1.489 6.803 1.00 0.00 C ATOM 127 O TRP A 213 6.122 -1.234 5.599 1.00 0.00 O ATOM 128 CB TRP A 213 8.484 -0.955 7.404 1.00 0.00 C ATOM 129 CG TRP A 213 9.445 -0.128 8.226 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.953 1.108 7.942 1.00 0.00 C ATOM 131 CD2 TRP A 213 10.022 -0.512 9.494 1.00 0.00 C ATOM 132 NE1 TRP A 213 10.794 1.516 8.941 1.00 0.00 N ATOM 133 CE2 TRP A 213 10.848 0.534 9.900 1.00 0.00 C ATOM 134 CE3 TRP A 213 9.890 -1.629 10.274 1.00 0.00 C ATOM 135 CZ2 TRP A 213 11.544 0.482 11.070 1.00 0.00 C ATOM 136 CZ3 TRP A 213 10.594 -1.686 11.461 1.00 0.00 C ATOM 137 CH2 TRP A 213 11.411 -0.643 11.853 1.00 0.00 C ATOM 0 HA TRP A 213 6.842 0.396 7.636 1.00 0.00 H new ATOM 0 HB2 TRP A 213 8.694 -2.012 7.565 1.00 0.00 H new ATOM 0 HB3 TRP A 213 8.654 -0.754 6.346 1.00 0.00 H new ATOM 0 HD1 TRP A 213 9.724 1.681 7.056 1.00 0.00 H new ATOM 0 HE1 TRP A 213 11.298 2.403 8.969 1.00 0.00 H new ATOM 0 HE3 TRP A 213 9.252 -2.445 9.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 12.181 1.299 11.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 10.505 -2.558 12.092 1.00 0.00 H new ATOM 0 HH2 TRP A 213 11.952 -0.711 12.785 1.00 0.00 H new ATOM 148 N PHE A 214 5.440 -2.494 7.348 1.00 0.00 N ATOM 149 CA PHE A 214 4.597 -3.331 6.532 1.00 0.00 C ATOM 150 C PHE A 214 3.442 -2.503 6.045 1.00 0.00 C ATOM 151 O PHE A 214 2.923 -2.728 4.954 1.00 0.00 O ATOM 152 CB PHE A 214 4.027 -4.544 7.291 1.00 0.00 C ATOM 153 CG PHE A 214 5.048 -5.588 7.607 1.00 0.00 C ATOM 154 CD1 PHE A 214 5.675 -5.608 8.835 1.00 0.00 C ATOM 155 CD2 PHE A 214 5.378 -6.547 6.673 1.00 0.00 C ATOM 156 CE1 PHE A 214 6.616 -6.569 9.123 1.00 0.00 C ATOM 157 CE2 PHE A 214 6.319 -7.508 6.961 1.00 0.00 C ATOM 158 CZ PHE A 214 6.937 -7.519 8.186 1.00 0.00 C ATOM 0 H PHE A 214 5.441 -2.728 8.341 1.00 0.00 H new ATOM 0 HA PHE A 214 5.212 -3.713 5.717 1.00 0.00 H new ATOM 0 HB2 PHE A 214 3.573 -4.200 8.220 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.233 -4.994 6.695 1.00 0.00 H new ATOM 0 HD1 PHE A 214 5.425 -4.863 9.576 1.00 0.00 H new ATOM 0 HD2 PHE A 214 4.894 -6.544 5.708 1.00 0.00 H new ATOM 0 HE1 PHE A 214 7.103 -6.576 10.087 1.00 0.00 H new ATOM 0 HE2 PHE A 214 6.572 -8.254 6.222 1.00 0.00 H new ATOM 0 HZ PHE A 214 7.675 -8.274 8.413 1.00 0.00 H new ATOM 168 N LEU A 215 3.016 -1.507 6.853 1.00 0.00 N ATOM 169 CA LEU A 215 1.911 -0.668 6.462 1.00 0.00 C ATOM 170 C LEU A 215 2.367 0.203 5.327 1.00 0.00 C ATOM 171 O LEU A 215 1.616 0.467 4.389 1.00 0.00 O ATOM 172 CB LEU A 215 1.412 0.245 7.600 1.00 0.00 C ATOM 173 CG LEU A 215 0.726 -0.539 8.733 1.00 0.00 C ATOM 174 CD1 LEU A 215 0.452 0.363 9.947 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.564 -1.218 8.243 1.00 0.00 C ATOM 0 H LEU A 215 3.426 -1.283 7.760 1.00 0.00 H new ATOM 0 HA LEU A 215 1.085 -1.321 6.182 1.00 0.00 H new ATOM 0 HB2 LEU A 215 2.254 0.803 8.008 1.00 0.00 H new ATOM 0 HB3 LEU A 215 0.712 0.976 7.194 1.00 0.00 H new ATOM 0 HG LEU A 215 1.412 -1.325 9.051 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -0.033 -0.219 10.731 1.00 0.00 H new ATOM 0 HD12 LEU A 215 1.394 0.764 10.323 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -0.199 1.185 9.650 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -1.024 -1.763 9.067 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -1.257 -0.461 7.877 1.00 0.00 H new ATOM 0 HD23 LEU A 215 -0.326 -1.912 7.437 1.00 0.00 H new ATOM 187 N THR A 216 3.629 0.682 5.403 1.00 0.00 N ATOM 188 CA THR A 216 4.166 1.535 4.367 1.00 0.00 C ATOM 189 C THR A 216 4.262 0.745 3.092 1.00 0.00 C ATOM 190 O THR A 216 3.890 1.228 2.028 1.00 0.00 O ATOM 191 CB THR A 216 5.541 2.060 4.692 1.00 0.00 C ATOM 192 OG1 THR A 216 5.497 2.817 5.893 1.00 0.00 O ATOM 193 CG2 THR A 216 6.031 2.949 3.535 1.00 0.00 C ATOM 0 H THR A 216 4.273 0.485 6.169 1.00 0.00 H new ATOM 0 HA THR A 216 3.494 2.388 4.274 1.00 0.00 H new ATOM 0 HB THR A 216 6.227 1.223 4.826 1.00 0.00 H new ATOM 0 HG1 THR A 216 6.394 3.154 6.100 1.00 0.00 H new ATOM 0 HG21 THR A 216 7.025 3.331 3.766 1.00 0.00 H new ATOM 0 HG22 THR A 216 6.072 2.362 2.617 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.343 3.784 3.401 1.00 0.00 H new ATOM 201 N GLY A 217 4.768 -0.508 3.179 1.00 0.00 N ATOM 202 CA GLY A 217 4.910 -1.334 1.998 1.00 0.00 C ATOM 203 C GLY A 217 3.554 -1.596 1.406 1.00 0.00 C ATOM 204 O GLY A 217 3.384 -1.563 0.189 1.00 0.00 O ATOM 0 H GLY A 217 5.075 -0.946 4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.548 -0.837 1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.395 -2.276 2.256 1.00 0.00 H new ATOM 208 N MET A 218 2.550 -1.870 2.267 1.00 0.00 N ATOM 209 CA MET A 218 1.213 -2.138 1.790 1.00 0.00 C ATOM 210 C MET A 218 0.688 -0.902 1.109 1.00 0.00 C ATOM 211 O MET A 218 0.081 -0.978 0.043 1.00 0.00 O ATOM 212 CB MET A 218 0.244 -2.522 2.929 1.00 0.00 C ATOM 213 CG MET A 218 -1.174 -2.855 2.439 1.00 0.00 C ATOM 214 SD MET A 218 -2.264 -1.400 2.327 1.00 0.00 S ATOM 215 CE MET A 218 -2.444 -1.187 4.123 1.00 0.00 C ATOM 0 H MET A 218 2.657 -1.907 3.281 1.00 0.00 H new ATOM 0 HA MET A 218 1.270 -2.983 1.104 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.647 -3.382 3.464 1.00 0.00 H new ATOM 0 HB3 MET A 218 0.190 -1.700 3.642 1.00 0.00 H new ATOM 0 HG2 MET A 218 -1.110 -3.327 1.459 1.00 0.00 H new ATOM 0 HG3 MET A 218 -1.622 -3.583 3.115 1.00 0.00 H new ATOM 0 HE1 MET A 218 -3.501 -1.201 4.387 1.00 0.00 H new ATOM 0 HE2 MET A 218 -1.931 -1.998 4.639 1.00 0.00 H new ATOM 0 HE3 MET A 218 -2.008 -0.234 4.422 1.00 0.00 H new ATOM 225 N THR A 219 0.926 0.276 1.722 1.00 0.00 N ATOM 226 CA THR A 219 0.447 1.522 1.163 1.00 0.00 C ATOM 227 C THR A 219 1.100 1.750 -0.173 1.00 0.00 C ATOM 228 O THR A 219 0.437 2.131 -1.134 1.00 0.00 O ATOM 229 CB THR A 219 0.751 2.713 2.036 1.00 0.00 C ATOM 230 OG1 THR A 219 0.132 2.554 3.307 1.00 0.00 O ATOM 231 CG2 THR A 219 0.223 3.988 1.356 1.00 0.00 C ATOM 0 H THR A 219 1.444 0.373 2.595 1.00 0.00 H new ATOM 0 HA THR A 219 -0.636 1.432 1.076 1.00 0.00 H new ATOM 0 HB THR A 219 1.829 2.793 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.563 1.819 3.791 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.441 4.852 1.984 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.708 4.112 0.388 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.855 3.905 1.214 1.00 0.00 H new ATOM 239 N VAL A 220 2.427 1.516 -0.265 1.00 0.00 N ATOM 240 CA VAL A 220 3.135 1.730 -1.510 1.00 0.00 C ATOM 241 C VAL A 220 2.577 0.807 -2.562 1.00 0.00 C ATOM 242 O VAL A 220 2.321 1.226 -3.690 1.00 0.00 O ATOM 243 CB VAL A 220 4.618 1.471 -1.394 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.246 1.505 -2.802 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.225 2.534 -0.460 1.00 0.00 C ATOM 0 H VAL A 220 3.008 1.184 0.505 1.00 0.00 H new ATOM 0 HA VAL A 220 2.997 2.778 -1.778 1.00 0.00 H new ATOM 0 HB VAL A 220 4.819 0.488 -0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.317 1.319 -2.727 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.787 0.737 -3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.078 2.484 -3.252 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.297 2.364 -0.363 1.00 0.00 H new ATOM 0 HG22 VAL A 220 5.051 3.526 -0.877 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.757 2.466 0.522 1.00 0.00 H new ATOM 255 N ALA A 221 2.369 -0.481 -2.212 1.00 0.00 N ATOM 256 CA ALA A 221 1.847 -1.431 -3.169 1.00 0.00 C ATOM 257 C ALA A 221 0.469 -0.997 -3.598 1.00 0.00 C ATOM 258 O ALA A 221 0.120 -1.084 -4.776 1.00 0.00 O ATOM 259 CB ALA A 221 1.742 -2.856 -2.598 1.00 0.00 C ATOM 0 H ALA A 221 2.556 -0.864 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 221 2.543 -1.452 -4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.344 -3.525 -3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.731 -3.200 -2.293 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.077 -2.854 -1.735 1.00 0.00 H new ATOM 265 N GLY A 222 -0.352 -0.522 -2.637 1.00 0.00 N ATOM 266 CA GLY A 222 -1.694 -0.087 -2.952 1.00 0.00 C ATOM 267 C GLY A 222 -1.634 1.091 -3.881 1.00 0.00 C ATOM 268 O GLY A 222 -2.411 1.183 -4.825 1.00 0.00 O ATOM 0 H GLY A 222 -0.096 -0.438 -1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.252 -0.901 -3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.224 0.183 -2.039 1.00 0.00 H new ATOM 272 N VAL A 223 -0.693 2.029 -3.631 1.00 0.00 N ATOM 273 CA VAL A 223 -0.574 3.205 -4.467 1.00 0.00 C ATOM 274 C VAL A 223 -0.210 2.778 -5.864 1.00 0.00 C ATOM 275 O VAL A 223 -0.763 3.285 -6.837 1.00 0.00 O ATOM 276 CB VAL A 223 0.479 4.172 -3.978 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.688 5.267 -5.044 1.00 0.00 C ATOM 278 CG2 VAL A 223 0.014 4.756 -2.630 1.00 0.00 C ATOM 0 H VAL A 223 -0.022 1.980 -2.864 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.536 3.717 -4.437 1.00 0.00 H new ATOM 0 HB VAL A 223 1.436 3.674 -3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.447 5.970 -4.700 1.00 0.00 H new ATOM 0 HG12 VAL A 223 1.015 4.809 -5.977 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.250 5.797 -5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.762 5.457 -2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -0.935 5.275 -2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.115 3.949 -1.909 1.00 0.00 H new ATOM 288 N VAL A 224 0.738 1.826 -5.995 1.00 0.00 N ATOM 289 CA VAL A 224 1.157 1.374 -7.304 1.00 0.00 C ATOM 290 C VAL A 224 -0.017 0.749 -8.015 1.00 0.00 C ATOM 291 O VAL A 224 -0.261 1.029 -9.190 1.00 0.00 O ATOM 292 CB VAL A 224 2.269 0.356 -7.240 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.501 -0.225 -8.650 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.525 1.044 -6.676 1.00 0.00 C ATOM 0 H VAL A 224 1.211 1.372 -5.213 1.00 0.00 H new ATOM 0 HA VAL A 224 1.529 2.248 -7.839 1.00 0.00 H new ATOM 0 HB VAL A 224 2.013 -0.475 -6.582 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.303 -0.962 -8.612 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.586 -0.702 -9.002 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.777 0.578 -9.333 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.341 0.324 -6.622 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.812 1.869 -7.328 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.313 1.427 -5.678 1.00 0.00 H new ATOM 304 N LEU A 225 -0.776 -0.124 -7.316 1.00 0.00 N ATOM 305 CA LEU A 225 -1.912 -0.781 -7.928 1.00 0.00 C ATOM 306 C LEU A 225 -2.942 0.245 -8.329 1.00 0.00 C ATOM 307 O LEU A 225 -3.520 0.159 -9.413 1.00 0.00 O ATOM 308 CB LEU A 225 -2.587 -1.796 -6.984 1.00 0.00 C ATOM 309 CG LEU A 225 -3.740 -2.572 -7.652 1.00 0.00 C ATOM 310 CD1 LEU A 225 -3.659 -4.073 -7.332 1.00 0.00 C ATOM 311 CD2 LEU A 225 -5.112 -1.996 -7.259 1.00 0.00 C ATOM 0 H LEU A 225 -0.612 -0.376 -6.341 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.532 -1.318 -8.797 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -1.839 -2.504 -6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -2.970 -1.270 -6.109 1.00 0.00 H new ATOM 0 HG LEU A 225 -3.631 -2.453 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -4.485 -4.593 -7.817 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.713 -4.473 -7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -3.721 -4.219 -6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -5.900 -2.568 -7.748 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -5.236 -2.058 -6.178 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -5.172 -0.954 -7.572 1.00 0.00 H new ATOM 323 N LEU A 226 -3.194 1.254 -7.467 1.00 0.00 N ATOM 324 CA LEU A 226 -4.191 2.254 -7.782 1.00 0.00 C ATOM 325 C LEU A 226 -3.709 3.082 -8.939 1.00 0.00 C ATOM 326 O LEU A 226 -4.484 3.430 -9.825 1.00 0.00 O ATOM 327 CB LEU A 226 -4.497 3.206 -6.608 1.00 0.00 C ATOM 328 CG LEU A 226 -5.263 2.518 -5.466 1.00 0.00 C ATOM 329 CD1 LEU A 226 -5.333 3.417 -4.221 1.00 0.00 C ATOM 330 CD2 LEU A 226 -6.669 2.085 -5.915 1.00 0.00 C ATOM 0 H LEU A 226 -2.723 1.382 -6.571 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.108 1.714 -8.018 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -3.562 3.610 -6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -5.081 4.050 -6.974 1.00 0.00 H new ATOM 0 HG LEU A 226 -4.710 1.618 -5.197 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -5.881 2.903 -3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -4.323 3.640 -3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -5.845 4.346 -4.472 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -7.184 1.602 -5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -7.235 2.961 -6.233 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -6.586 1.385 -6.746 1.00 0.00 H new ATOM 342 N GLY A 227 -2.400 3.416 -8.956 1.00 0.00 N ATOM 343 CA GLY A 227 -1.852 4.220 -10.026 1.00 0.00 C ATOM 344 C GLY A 227 -1.997 3.478 -11.320 1.00 0.00 C ATOM 345 O GLY A 227 -2.318 4.070 -12.348 1.00 0.00 O ATOM 0 H GLY A 227 -1.726 3.137 -8.243 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.371 5.177 -10.081 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.802 4.438 -9.833 1.00 0.00 H new ATOM 349 N SER A 228 -1.746 2.152 -11.301 1.00 0.00 N ATOM 350 CA SER A 228 -1.859 1.363 -12.507 1.00 0.00 C ATOM 351 C SER A 228 -3.298 1.350 -12.946 1.00 0.00 C ATOM 352 O SER A 228 -3.594 1.469 -14.131 1.00 0.00 O ATOM 353 CB SER A 228 -1.413 -0.099 -12.315 1.00 0.00 C ATOM 354 OG SER A 228 -0.025 -0.149 -12.010 1.00 0.00 O ATOM 0 H SER A 228 -1.470 1.629 -10.470 1.00 0.00 H new ATOM 0 HA SER A 228 -1.204 1.821 -13.249 1.00 0.00 H new ATOM 0 HB2 SER A 228 -1.987 -0.560 -11.511 1.00 0.00 H new ATOM 0 HB3 SER A 228 -1.615 -0.671 -13.220 1.00 0.00 H new ATOM 0 HG SER A 228 0.123 0.187 -11.101 1.00 0.00 H new ATOM 360 N LEU A 229 -4.229 1.189 -11.980 1.00 0.00 N ATOM 361 CA LEU A 229 -5.641 1.156 -12.296 1.00 0.00 C ATOM 362 C LEU A 229 -6.054 2.472 -12.906 1.00 0.00 C ATOM 363 O LEU A 229 -6.766 2.500 -13.911 1.00 0.00 O ATOM 364 CB LEU A 229 -6.519 0.902 -11.052 1.00 0.00 C ATOM 365 CG LEU A 229 -8.027 0.859 -11.366 1.00 0.00 C ATOM 366 CD1 LEU A 229 -8.365 -0.274 -12.351 1.00 0.00 C ATOM 367 CD2 LEU A 229 -8.858 0.740 -10.078 1.00 0.00 C ATOM 0 H LEU A 229 -4.013 1.082 -10.989 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.791 0.333 -12.994 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.224 -0.042 -10.595 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -6.331 1.685 -10.317 1.00 0.00 H new ATOM 0 HG LEU A 229 -8.289 1.801 -11.847 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -9.437 -0.275 -12.550 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -7.823 -0.119 -13.284 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.075 -1.231 -11.918 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -9.918 0.712 -10.330 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -8.586 -0.175 -9.553 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -8.660 1.599 -9.437 1.00 0.00 H new ATOM 379 N PHE A 230 -5.614 3.604 -12.312 1.00 0.00 N ATOM 380 CA PHE A 230 -5.985 4.902 -12.837 1.00 0.00 C ATOM 381 C PHE A 230 -5.362 5.087 -14.195 1.00 0.00 C ATOM 382 O PHE A 230 -5.983 5.651 -15.093 1.00 0.00 O ATOM 383 CB PHE A 230 -5.537 6.078 -11.944 1.00 0.00 C ATOM 384 CG PHE A 230 -6.402 6.290 -10.743 1.00 0.00 C ATOM 385 CD1 PHE A 230 -5.903 6.097 -9.472 1.00 0.00 C ATOM 386 CD2 PHE A 230 -7.717 6.681 -10.891 1.00 0.00 C ATOM 387 CE1 PHE A 230 -6.704 6.291 -8.371 1.00 0.00 C ATOM 388 CE2 PHE A 230 -8.517 6.874 -9.789 1.00 0.00 C ATOM 389 CZ PHE A 230 -8.010 6.680 -8.529 1.00 0.00 C ATOM 0 H PHE A 230 -5.015 3.629 -11.487 1.00 0.00 H new ATOM 0 HA PHE A 230 -7.074 4.915 -12.881 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.513 5.902 -11.615 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.529 6.991 -12.539 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -4.876 5.791 -9.340 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -8.121 6.837 -11.880 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -6.304 6.137 -7.380 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -9.545 7.179 -9.916 1.00 0.00 H new ATOM 0 HZ PHE A 230 -8.638 6.833 -7.664 1.00 0.00 H new ATOM 399 N SER A 231 -4.104 4.625 -14.370 1.00 0.00 N ATOM 400 CA SER A 231 -3.430 4.773 -15.644 1.00 0.00 C ATOM 401 C SER A 231 -4.162 3.971 -16.685 1.00 0.00 C ATOM 402 O SER A 231 -4.326 4.418 -17.817 1.00 0.00 O ATOM 403 CB SER A 231 -1.969 4.285 -15.617 1.00 0.00 C ATOM 404 OG SER A 231 -1.199 5.094 -14.736 1.00 0.00 O ATOM 0 H SER A 231 -3.557 4.157 -13.648 1.00 0.00 H new ATOM 0 HA SER A 231 -3.426 5.839 -15.873 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.931 3.245 -15.294 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.546 4.323 -16.621 1.00 0.00 H new ATOM 0 HG SER A 231 -1.454 4.902 -13.809 1.00 0.00 H new ATOM 410 N ARG A 232 -4.598 2.743 -16.321 1.00 0.00 N ATOM 411 CA ARG A 232 -5.312 1.898 -17.255 1.00 0.00 C ATOM 412 C ARG A 232 -6.604 2.577 -17.620 1.00 0.00 C ATOM 413 O ARG A 232 -6.986 2.618 -18.788 1.00 0.00 O ATOM 414 CB ARG A 232 -5.642 0.508 -16.673 1.00 0.00 C ATOM 415 CG ARG A 232 -6.359 -0.404 -17.673 1.00 0.00 C ATOM 416 CD ARG A 232 -6.564 -1.822 -17.128 1.00 0.00 C ATOM 417 NE ARG A 232 -7.317 -2.620 -18.143 1.00 0.00 N ATOM 418 CZ ARG A 232 -6.667 -3.201 -19.198 1.00 0.00 C ATOM 419 NH1 ARG A 232 -5.316 -3.072 -19.332 1.00 0.00 N ATOM 420 NH2 ARG A 232 -7.377 -3.917 -20.118 1.00 0.00 N ATOM 0 H ARG A 232 -4.461 2.336 -15.396 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.668 1.749 -18.122 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -4.719 0.028 -16.348 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.266 0.630 -15.788 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -7.327 0.029 -17.926 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -5.781 -0.452 -18.596 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -5.602 -2.289 -16.918 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -7.115 -1.790 -16.188 1.00 0.00 H new ATOM 0 HE ARG A 232 -8.326 -2.733 -18.048 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -4.784 -2.540 -18.644 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -4.838 -3.508 -20.121 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -8.387 -4.017 -20.017 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -6.897 -4.352 -20.906 1.00 0.00 H new ATOM 434 N LYS A 233 -7.313 3.120 -16.603 1.00 0.00 N ATOM 435 CA LYS A 233 -8.564 3.803 -16.842 1.00 0.00 C ATOM 436 C LYS A 233 -9.565 2.795 -17.439 1.00 0.00 C ATOM 437 O LYS A 233 -10.179 3.106 -18.497 1.00 0.00 O ATOM 438 CB LYS A 233 -8.426 5.013 -17.797 1.00 0.00 C ATOM 439 CG LYS A 233 -9.497 6.080 -17.556 1.00 0.00 C ATOM 440 CD LYS A 233 -9.380 7.255 -18.530 1.00 0.00 C ATOM 441 CE LYS A 233 -10.512 8.270 -18.364 1.00 0.00 C ATOM 442 NZ LYS A 233 -10.397 9.338 -19.380 1.00 0.00 N ATOM 443 OXT LYS A 233 -9.738 1.703 -16.828 1.00 0.00 O ATOM 0 H LYS A 233 -7.027 3.089 -15.625 1.00 0.00 H new ATOM 0 HA LYS A 233 -8.912 4.196 -15.886 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -7.439 5.459 -17.671 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.490 4.666 -18.828 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.484 5.628 -17.653 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -9.414 6.449 -16.534 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -8.423 7.755 -18.378 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -9.383 6.877 -19.552 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -11.475 7.769 -18.460 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -10.477 8.704 -17.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -11.172 10.020 -19.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -9.485 9.826 -19.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -10.453 8.920 -20.331 1.00 0.00 H new