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 -137:sc= -0.233 (180deg=-0.661) USER MOD Single : A 219 THR OG1 : rot 68:sc= 1.15 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 6.738 -0.791 8.992 1.00 0.00 N ATOM 125 CA TRP A 213 7.076 -0.600 7.601 1.00 0.00 C ATOM 126 C TRP A 213 6.190 -1.479 6.759 1.00 0.00 C ATOM 127 O TRP A 213 6.083 -1.288 5.549 1.00 0.00 O ATOM 128 CB TRP A 213 8.550 -0.933 7.284 1.00 0.00 C ATOM 129 CG TRP A 213 8.943 -2.357 7.621 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.441 -2.840 8.797 1.00 0.00 C ATOM 131 CD2 TRP A 213 8.871 -3.489 6.725 1.00 0.00 C ATOM 132 NE1 TRP A 213 9.673 -4.185 8.697 1.00 0.00 N ATOM 133 CE2 TRP A 213 9.331 -4.598 7.433 1.00 0.00 C ATOM 134 CE3 TRP A 213 8.461 -3.623 5.426 1.00 0.00 C ATOM 135 CZ2 TRP A 213 9.386 -5.835 6.865 1.00 0.00 C ATOM 136 CZ3 TRP A 213 8.516 -4.874 4.846 1.00 0.00 C ATOM 137 CH2 TRP A 213 8.973 -5.967 5.557 1.00 0.00 C ATOM 0 HA TRP A 213 6.926 0.456 7.376 1.00 0.00 H new ATOM 0 HB2 TRP A 213 8.732 -0.757 6.224 1.00 0.00 H new ATOM 0 HB3 TRP A 213 9.194 -0.248 7.836 1.00 0.00 H new ATOM 0 HD1 TRP A 213 9.625 -2.246 9.680 1.00 0.00 H new ATOM 0 HE1 TRP A 213 10.039 -4.782 9.439 1.00 0.00 H new ATOM 0 HE3 TRP A 213 8.103 -2.770 4.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 9.743 -6.688 7.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 8.197 -5.000 3.822 1.00 0.00 H new ATOM 0 HH2 TRP A 213 9.007 -6.936 5.082 1.00 0.00 H new ATOM 148 N PHE A 214 5.527 -2.472 7.391 1.00 0.00 N ATOM 149 CA PHE A 214 4.654 -3.362 6.662 1.00 0.00 C ATOM 150 C PHE A 214 3.494 -2.560 6.141 1.00 0.00 C ATOM 151 O PHE A 214 3.016 -2.795 5.032 1.00 0.00 O ATOM 152 CB PHE A 214 4.087 -4.503 7.529 1.00 0.00 C ATOM 153 CG PHE A 214 5.092 -5.549 7.885 1.00 0.00 C ATOM 154 CD1 PHE A 214 5.780 -5.483 9.078 1.00 0.00 C ATOM 155 CD2 PHE A 214 5.343 -6.598 7.027 1.00 0.00 C ATOM 156 CE1 PHE A 214 6.702 -6.448 9.406 1.00 0.00 C ATOM 157 CE2 PHE A 214 6.266 -7.563 7.354 1.00 0.00 C ATOM 158 CZ PHE A 214 6.945 -7.488 8.544 1.00 0.00 C ATOM 0 H PHE A 214 5.591 -2.660 8.391 1.00 0.00 H new ATOM 0 HA PHE A 214 5.245 -3.814 5.866 1.00 0.00 H new ATOM 0 HB2 PHE A 214 3.677 -4.080 8.446 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.260 -4.974 6.997 1.00 0.00 H new ATOM 0 HD1 PHE A 214 5.593 -4.667 9.760 1.00 0.00 H new ATOM 0 HD2 PHE A 214 4.810 -6.662 6.090 1.00 0.00 H new ATOM 0 HE1 PHE A 214 7.236 -6.388 10.343 1.00 0.00 H new ATOM 0 HE2 PHE A 214 6.457 -8.380 6.674 1.00 0.00 H new ATOM 0 HZ PHE A 214 7.670 -8.246 8.802 1.00 0.00 H new ATOM 168 N LEU A 215 3.023 -1.576 6.937 1.00 0.00 N ATOM 169 CA LEU A 215 1.903 -0.767 6.525 1.00 0.00 C ATOM 170 C LEU A 215 2.339 0.088 5.370 1.00 0.00 C ATOM 171 O LEU A 215 1.582 0.312 4.426 1.00 0.00 O ATOM 172 CB LEU A 215 1.386 0.162 7.642 1.00 0.00 C ATOM 173 CG LEU A 215 0.709 -0.608 8.789 1.00 0.00 C ATOM 174 CD1 LEU A 215 0.412 0.316 9.981 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.566 -1.323 8.311 1.00 0.00 C ATOM 0 H LEU A 215 3.408 -1.341 7.852 1.00 0.00 H new ATOM 0 HA LEU A 215 1.092 -1.444 6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 215 2.218 0.742 8.041 1.00 0.00 H new ATOM 0 HB3 LEU A 215 0.676 0.873 7.218 1.00 0.00 H new ATOM 0 HG LEU A 215 1.408 -1.373 9.126 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -0.066 -0.257 10.775 1.00 0.00 H new ATOM 0 HD12 LEU A 215 1.344 0.742 10.352 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -0.253 1.119 9.662 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -1.019 -1.857 9.146 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -1.272 -0.588 7.925 1.00 0.00 H new ATOM 0 HD23 LEU A 215 -0.312 -2.031 7.523 1.00 0.00 H new ATOM 187 N THR A 216 3.589 0.594 5.431 1.00 0.00 N ATOM 188 CA THR A 216 4.107 1.438 4.378 1.00 0.00 C ATOM 189 C THR A 216 4.205 0.632 3.113 1.00 0.00 C ATOM 190 O THR A 216 3.838 1.106 2.041 1.00 0.00 O ATOM 191 CB THR A 216 5.477 1.987 4.685 1.00 0.00 C ATOM 192 OG1 THR A 216 5.432 2.762 5.873 1.00 0.00 O ATOM 193 CG2 THR A 216 5.947 2.863 3.510 1.00 0.00 C ATOM 0 H THR A 216 4.239 0.424 6.198 1.00 0.00 H new ATOM 0 HA THR A 216 3.422 2.280 4.277 1.00 0.00 H new ATOM 0 HB THR A 216 6.175 1.162 4.828 1.00 0.00 H new ATOM 0 HG1 THR A 216 6.325 3.114 6.068 1.00 0.00 H new ATOM 0 HG21 THR A 216 6.938 3.262 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 216 5.990 2.261 2.602 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.247 3.686 3.367 1.00 0.00 H new ATOM 201 N GLY A 217 4.706 -0.620 3.213 1.00 0.00 N ATOM 202 CA GLY A 217 4.856 -1.457 2.041 1.00 0.00 C ATOM 203 C GLY A 217 3.509 -1.712 1.422 1.00 0.00 C ATOM 204 O GLY A 217 3.365 -1.665 0.202 1.00 0.00 O ATOM 0 H GLY A 217 5.004 -1.052 4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.513 -0.973 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.325 -2.402 2.315 1.00 0.00 H new ATOM 208 N MET A 218 2.483 -1.994 2.255 1.00 0.00 N ATOM 209 CA MET A 218 1.160 -2.254 1.729 1.00 0.00 C ATOM 210 C MET A 218 0.631 -0.997 1.094 1.00 0.00 C ATOM 211 O MET A 218 -0.016 -1.044 0.049 1.00 0.00 O ATOM 212 CB MET A 218 0.153 -2.705 2.805 1.00 0.00 C ATOM 213 CG MET A 218 0.451 -4.105 3.358 1.00 0.00 C ATOM 214 SD MET A 218 0.391 -5.407 2.087 1.00 0.00 S ATOM 215 CE MET A 218 2.192 -5.533 1.871 1.00 0.00 C ATOM 0 H MET A 218 2.560 -2.043 3.271 1.00 0.00 H new ATOM 0 HA MET A 218 1.262 -3.067 1.010 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.161 -1.987 3.625 1.00 0.00 H new ATOM 0 HB3 MET A 218 -0.851 -2.694 2.382 1.00 0.00 H new ATOM 0 HG2 MET A 218 1.438 -4.103 3.820 1.00 0.00 H new ATOM 0 HG3 MET A 218 -0.268 -4.339 4.143 1.00 0.00 H new ATOM 0 HE1 MET A 218 2.427 -5.603 0.809 1.00 0.00 H new ATOM 0 HE2 MET A 218 2.672 -4.649 2.291 1.00 0.00 H new ATOM 0 HE3 MET A 218 2.559 -6.423 2.383 1.00 0.00 H new ATOM 225 N THR A 219 0.896 0.165 1.726 1.00 0.00 N ATOM 226 CA THR A 219 0.418 1.425 1.199 1.00 0.00 C ATOM 227 C THR A 219 1.062 1.678 -0.137 1.00 0.00 C ATOM 228 O THR A 219 0.395 2.075 -1.087 1.00 0.00 O ATOM 229 CB THR A 219 0.733 2.596 2.094 1.00 0.00 C ATOM 230 OG1 THR A 219 0.121 2.414 3.366 1.00 0.00 O ATOM 231 CG2 THR A 219 0.206 3.888 1.445 1.00 0.00 C ATOM 0 H THR A 219 1.433 0.240 2.590 1.00 0.00 H new ATOM 0 HA THR A 219 -0.666 1.342 1.120 1.00 0.00 H new ATOM 0 HB THR A 219 1.812 2.668 2.228 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.553 1.669 3.834 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.432 4.737 2.090 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.685 4.030 0.476 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.873 3.813 1.309 1.00 0.00 H new ATOM 239 N VAL A 220 2.389 1.443 -0.238 1.00 0.00 N ATOM 240 CA VAL A 220 3.093 1.678 -1.482 1.00 0.00 C ATOM 241 C VAL A 220 2.538 0.769 -2.546 1.00 0.00 C ATOM 242 O VAL A 220 2.282 1.201 -3.668 1.00 0.00 O ATOM 243 CB VAL A 220 4.578 1.426 -1.373 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.203 1.484 -2.781 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.181 2.479 -0.424 1.00 0.00 C ATOM 0 H VAL A 220 2.972 1.096 0.524 1.00 0.00 H new ATOM 0 HA VAL A 220 2.948 2.728 -1.734 1.00 0.00 H new ATOM 0 HB VAL A 220 4.785 0.438 -0.962 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.276 1.303 -2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.747 0.722 -3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.029 2.468 -3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.254 2.314 -0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 220 5.001 3.476 -0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.715 2.393 0.558 1.00 0.00 H new ATOM 255 N ALA A 221 2.332 -0.524 -2.211 1.00 0.00 N ATOM 256 CA ALA A 221 1.815 -1.462 -3.182 1.00 0.00 C ATOM 257 C ALA A 221 0.438 -1.024 -3.612 1.00 0.00 C ATOM 258 O ALA A 221 0.097 -1.093 -4.793 1.00 0.00 O ATOM 259 CB ALA A 221 1.707 -2.894 -2.628 1.00 0.00 C ATOM 0 H ALA A 221 2.517 -0.918 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 221 2.515 -1.472 -4.017 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.313 -3.554 -3.401 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.694 -3.241 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.037 -2.902 -1.768 1.00 0.00 H new ATOM 265 N GLY A 222 -0.389 -0.565 -2.648 1.00 0.00 N ATOM 266 CA GLY A 222 -1.731 -0.128 -2.963 1.00 0.00 C ATOM 267 C GLY A 222 -1.668 1.067 -3.870 1.00 0.00 C ATOM 268 O GLY A 222 -2.450 1.178 -4.809 1.00 0.00 O ATOM 0 H GLY A 222 -0.138 -0.495 -1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.284 -0.935 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.267 0.124 -2.048 1.00 0.00 H new ATOM 272 N VAL A 223 -0.730 2.002 -3.600 1.00 0.00 N ATOM 273 CA VAL A 223 -0.610 3.192 -4.415 1.00 0.00 C ATOM 274 C VAL A 223 -0.216 2.797 -5.814 1.00 0.00 C ATOM 275 O VAL A 223 -0.764 3.311 -6.786 1.00 0.00 O ATOM 276 CB VAL A 223 0.422 4.163 -3.890 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.636 5.279 -4.932 1.00 0.00 C ATOM 278 CG2 VAL A 223 -0.073 4.716 -2.541 1.00 0.00 C ATOM 0 H VAL A 223 -0.062 1.942 -2.831 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.580 3.689 -4.394 1.00 0.00 H new ATOM 0 HB VAL A 223 1.383 3.674 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.379 5.985 -4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 223 0.985 4.841 -5.867 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.305 5.801 -5.105 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.659 5.420 -2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -1.026 5.226 -2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.204 3.894 -1.837 1.00 0.00 H new ATOM 288 N VAL A 224 0.753 1.864 -5.948 1.00 0.00 N ATOM 289 CA VAL A 224 1.201 1.448 -7.260 1.00 0.00 C ATOM 290 C VAL A 224 0.052 0.814 -8.001 1.00 0.00 C ATOM 291 O VAL A 224 -0.196 1.129 -9.165 1.00 0.00 O ATOM 292 CB VAL A 224 2.332 0.451 -7.200 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.596 -0.096 -8.617 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.566 1.153 -6.605 1.00 0.00 C ATOM 0 H VAL A 224 1.222 1.403 -5.168 1.00 0.00 H new ATOM 0 HA VAL A 224 1.563 2.340 -7.771 1.00 0.00 H new ATOM 0 HB VAL A 224 2.083 -0.398 -6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.412 -0.817 -8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.696 -0.584 -8.992 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.866 0.726 -9.280 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.396 0.448 -6.553 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.845 1.996 -7.237 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.332 1.513 -5.603 1.00 0.00 H new ATOM 304 N LEU A 225 -0.686 -0.104 -7.337 1.00 0.00 N ATOM 305 CA LEU A 225 -1.800 -0.769 -7.977 1.00 0.00 C ATOM 306 C LEU A 225 -2.851 0.246 -8.342 1.00 0.00 C ATOM 307 O LEU A 225 -3.436 0.183 -9.424 1.00 0.00 O ATOM 308 CB LEU A 225 -2.453 -1.833 -7.070 1.00 0.00 C ATOM 309 CG LEU A 225 -3.633 -2.564 -7.740 1.00 0.00 C ATOM 310 CD1 LEU A 225 -3.186 -3.310 -9.009 1.00 0.00 C ATOM 311 CD2 LEU A 225 -4.327 -3.517 -6.754 1.00 0.00 C ATOM 0 H LEU A 225 -0.519 -0.386 -6.371 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.406 -1.268 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -1.699 -2.565 -6.779 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -2.803 -1.355 -6.155 1.00 0.00 H new ATOM 0 HG LEU A 225 -4.358 -1.808 -8.041 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -4.043 -3.814 -9.456 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.771 -2.598 -9.723 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -2.426 -4.047 -8.749 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -5.155 -4.019 -7.255 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -3.612 -4.261 -6.402 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -4.707 -2.949 -5.905 1.00 0.00 H new ATOM 323 N LEU A 226 -3.108 1.224 -7.447 1.00 0.00 N ATOM 324 CA LEU A 226 -4.122 2.219 -7.705 1.00 0.00 C ATOM 325 C LEU A 226 -3.695 3.053 -8.884 1.00 0.00 C ATOM 326 O LEU A 226 -4.500 3.367 -9.758 1.00 0.00 O ATOM 327 CB LEU A 226 -4.350 3.159 -6.501 1.00 0.00 C ATOM 328 CG LEU A 226 -5.460 4.197 -6.744 1.00 0.00 C ATOM 329 CD1 LEU A 226 -6.817 3.515 -6.991 1.00 0.00 C ATOM 330 CD2 LEU A 226 -5.546 5.200 -5.581 1.00 0.00 C ATOM 0 H LEU A 226 -2.624 1.329 -6.556 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.056 1.692 -7.900 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -4.605 2.562 -5.625 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -3.419 3.678 -6.273 1.00 0.00 H new ATOM 0 HG LEU A 226 -5.201 4.754 -7.645 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -7.581 4.274 -7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -6.746 2.871 -7.868 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -7.087 2.916 -6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -6.339 5.921 -5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -5.765 4.667 -4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -4.595 5.724 -5.481 1.00 0.00 H new ATOM 342 N GLY A 227 -2.399 3.429 -8.928 1.00 0.00 N ATOM 343 CA GLY A 227 -1.893 4.242 -10.014 1.00 0.00 C ATOM 344 C GLY A 227 -2.046 3.496 -11.307 1.00 0.00 C ATOM 345 O GLY A 227 -2.386 4.084 -12.330 1.00 0.00 O ATOM 0 H GLY A 227 -1.704 3.178 -8.225 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.436 5.186 -10.060 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.844 4.485 -9.843 1.00 0.00 H new ATOM 349 N SER A 228 -1.781 2.171 -11.293 1.00 0.00 N ATOM 350 CA SER A 228 -1.900 1.383 -12.501 1.00 0.00 C ATOM 351 C SER A 228 -3.335 1.410 -12.959 1.00 0.00 C ATOM 352 O SER A 228 -3.611 1.589 -14.141 1.00 0.00 O ATOM 353 CB SER A 228 -1.486 -0.091 -12.303 1.00 0.00 C ATOM 354 OG SER A 228 -1.598 -0.814 -13.526 1.00 0.00 O ATOM 0 H SER A 228 -1.490 1.649 -10.466 1.00 0.00 H new ATOM 0 HA SER A 228 -1.227 1.822 -13.238 1.00 0.00 H new ATOM 0 HB2 SER A 228 -0.460 -0.140 -11.938 1.00 0.00 H new ATOM 0 HB3 SER A 228 -2.117 -0.552 -11.543 1.00 0.00 H new ATOM 0 HG SER A 228 -1.330 -1.745 -13.381 1.00 0.00 H new ATOM 360 N LEU A 229 -4.285 1.223 -12.016 1.00 0.00 N ATOM 361 CA LEU A 229 -5.692 1.225 -12.367 1.00 0.00 C ATOM 362 C LEU A 229 -6.071 2.568 -12.939 1.00 0.00 C ATOM 363 O LEU A 229 -6.829 2.642 -13.905 1.00 0.00 O ATOM 364 CB LEU A 229 -6.613 0.948 -11.161 1.00 0.00 C ATOM 365 CG LEU A 229 -6.518 -0.504 -10.657 1.00 0.00 C ATOM 366 CD1 LEU A 229 -7.257 -0.680 -9.321 1.00 0.00 C ATOM 367 CD2 LEU A 229 -7.035 -1.499 -11.711 1.00 0.00 C ATOM 0 H LEU A 229 -4.091 1.072 -11.026 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.829 0.425 -13.094 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.354 1.627 -10.349 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -7.644 1.164 -11.440 1.00 0.00 H new ATOM 0 HG LEU A 229 -5.464 -0.722 -10.486 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -7.172 -1.716 -8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -6.815 -0.023 -8.572 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.309 -0.426 -9.451 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -6.954 -2.515 -11.323 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -8.078 -1.279 -11.938 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -6.439 -1.409 -12.619 1.00 0.00 H new ATOM 379 N PHE A 230 -5.555 3.668 -12.351 1.00 0.00 N ATOM 380 CA PHE A 230 -5.879 4.988 -12.850 1.00 0.00 C ATOM 381 C PHE A 230 -5.290 5.159 -14.227 1.00 0.00 C ATOM 382 O PHE A 230 -5.915 5.752 -15.100 1.00 0.00 O ATOM 383 CB PHE A 230 -5.350 6.128 -11.955 1.00 0.00 C ATOM 384 CG PHE A 230 -6.357 6.642 -10.976 1.00 0.00 C ATOM 385 CD1 PHE A 230 -6.796 5.852 -9.936 1.00 0.00 C ATOM 386 CD2 PHE A 230 -6.861 7.920 -11.103 1.00 0.00 C ATOM 387 CE1 PHE A 230 -7.723 6.333 -9.040 1.00 0.00 C ATOM 388 CE2 PHE A 230 -7.787 8.398 -10.207 1.00 0.00 C ATOM 389 CZ PHE A 230 -8.218 7.605 -9.175 1.00 0.00 C ATOM 0 H PHE A 230 -4.927 3.654 -11.548 1.00 0.00 H new ATOM 0 HA PHE A 230 -6.967 5.055 -12.863 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.475 5.774 -11.410 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.019 6.951 -12.588 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -6.410 4.850 -9.823 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -6.525 8.550 -11.913 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -8.062 5.707 -8.228 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -8.176 9.400 -10.316 1.00 0.00 H new ATOM 0 HZ PHE A 230 -8.945 7.981 -8.470 1.00 0.00 H new ATOM 399 N SER A 231 -4.055 4.657 -14.442 1.00 0.00 N ATOM 400 CA SER A 231 -3.413 4.786 -15.733 1.00 0.00 C ATOM 401 C SER A 231 -4.205 4.024 -16.765 1.00 0.00 C ATOM 402 O SER A 231 -4.406 4.504 -17.879 1.00 0.00 O ATOM 403 CB SER A 231 -1.967 4.244 -15.745 1.00 0.00 C ATOM 404 OG SER A 231 -1.376 4.419 -17.030 1.00 0.00 O ATOM 0 H SER A 231 -3.503 4.168 -13.738 1.00 0.00 H new ATOM 0 HA SER A 231 -3.376 5.852 -15.958 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.373 4.762 -14.992 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.967 3.187 -15.480 1.00 0.00 H new ATOM 0 HG SER A 231 -0.460 4.071 -17.019 1.00 0.00 H new ATOM 410 N ARG A 232 -4.649 2.794 -16.419 1.00 0.00 N ATOM 411 CA ARG A 232 -5.406 1.984 -17.350 1.00 0.00 C ATOM 412 C ARG A 232 -6.721 2.653 -17.648 1.00 0.00 C ATOM 413 O ARG A 232 -7.199 2.609 -18.780 1.00 0.00 O ATOM 414 CB ARG A 232 -5.699 0.566 -16.822 1.00 0.00 C ATOM 415 CG ARG A 232 -4.442 -0.306 -16.758 1.00 0.00 C ATOM 416 CD ARG A 232 -4.728 -1.706 -16.204 1.00 0.00 C ATOM 417 NE ARG A 232 -3.446 -2.475 -16.170 1.00 0.00 N ATOM 418 CZ ARG A 232 -2.989 -3.121 -17.287 1.00 0.00 C ATOM 419 NH1 ARG A 232 -3.704 -3.080 -18.450 1.00 0.00 N ATOM 420 NH2 ARG A 232 -1.812 -3.810 -17.236 1.00 0.00 N ATOM 0 H ARG A 232 -4.489 2.361 -15.509 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.791 1.889 -18.245 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -6.140 0.636 -15.828 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.437 0.087 -17.465 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -4.013 -0.394 -17.756 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -3.695 0.183 -16.133 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -5.155 -1.637 -15.203 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -5.460 -2.218 -16.828 1.00 0.00 H new ATOM 0 HE ARG A 232 -2.906 -2.519 -15.305 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -4.584 -2.566 -18.490 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -3.358 -3.563 -19.279 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -1.277 -3.842 -16.368 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -1.467 -4.293 -18.066 1.00 0.00 H new ATOM 434 N LYS A 233 -7.350 3.262 -16.615 1.00 0.00 N ATOM 435 CA LYS A 233 -8.625 3.932 -16.797 1.00 0.00 C ATOM 436 C LYS A 233 -9.675 2.872 -17.173 1.00 0.00 C ATOM 437 O LYS A 233 -9.747 1.830 -16.464 1.00 0.00 O ATOM 438 CB LYS A 233 -8.618 5.029 -17.892 1.00 0.00 C ATOM 439 CG LYS A 233 -7.684 6.194 -17.561 1.00 0.00 C ATOM 440 CD LYS A 233 -7.832 7.360 -18.543 1.00 0.00 C ATOM 441 CE LYS A 233 -7.139 8.632 -18.052 1.00 0.00 C ATOM 442 NZ LYS A 233 -7.282 9.712 -19.051 1.00 0.00 N ATOM 443 OXT LYS A 233 -10.425 3.098 -18.163 1.00 0.00 O ATOM 0 H LYS A 233 -6.986 3.294 -15.663 1.00 0.00 H new ATOM 0 HA LYS A 233 -8.853 4.436 -15.858 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -8.316 4.586 -18.841 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -9.631 5.409 -18.025 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -7.891 6.546 -16.550 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -6.652 5.843 -17.571 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -7.415 7.073 -19.508 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -8.891 7.565 -18.701 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -7.571 8.946 -17.102 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -6.083 8.432 -17.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -6.807 10.570 -18.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -6.849 9.414 -19.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -8.291 9.913 -19.203 1.00 0.00 H new