USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 219 THR OG1 : rot 68:sc= 0.388 USER MOD Single : A 228 SER OG : rot 69:sc= 0.222 USER MOD Single : A 231 SER OG : rot 71:sc= 0.851 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 213 6.569 -0.504 8.867 1.00 0.00 N ATOM 125 CA TRP A 213 7.247 -0.803 7.625 1.00 0.00 C ATOM 126 C TRP A 213 6.343 -1.652 6.769 1.00 0.00 C ATOM 127 O TRP A 213 6.192 -1.406 5.573 1.00 0.00 O ATOM 128 CB TRP A 213 8.578 -1.558 7.827 1.00 0.00 C ATOM 129 CG TRP A 213 9.327 -1.815 6.537 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.459 -2.992 5.855 1.00 0.00 C ATOM 131 CD2 TRP A 213 10.055 -0.828 5.774 1.00 0.00 C ATOM 132 NE1 TRP A 213 10.216 -2.805 4.731 1.00 0.00 N ATOM 133 CE2 TRP A 213 10.589 -1.485 4.664 1.00 0.00 C ATOM 134 CE3 TRP A 213 10.277 0.508 5.954 1.00 0.00 C ATOM 135 CZ2 TRP A 213 11.338 -0.825 3.737 1.00 0.00 C ATOM 136 CZ3 TRP A 213 11.035 1.181 5.017 1.00 0.00 C ATOM 137 CH2 TRP A 213 11.559 0.522 3.922 1.00 0.00 C ATOM 0 HA TRP A 213 7.480 0.150 7.150 1.00 0.00 H new ATOM 0 HB2 TRP A 213 9.215 -0.983 8.499 1.00 0.00 H new ATOM 0 HB3 TRP A 213 8.376 -2.511 8.317 1.00 0.00 H new ATOM 0 HD1 TRP A 213 9.028 -3.934 6.160 1.00 0.00 H new ATOM 0 HE1 TRP A 213 10.463 -3.527 4.054 1.00 0.00 H new ATOM 0 HE3 TRP A 213 9.869 1.026 6.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 11.747 -1.343 2.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 11.221 2.238 5.142 1.00 0.00 H new ATOM 0 HH2 TRP A 213 12.149 1.070 3.202 1.00 0.00 H new ATOM 148 N PHE A 214 5.711 -2.681 7.378 1.00 0.00 N ATOM 149 CA PHE A 214 4.835 -3.556 6.631 1.00 0.00 C ATOM 150 C PHE A 214 3.646 -2.773 6.149 1.00 0.00 C ATOM 151 O PHE A 214 3.165 -2.988 5.039 1.00 0.00 O ATOM 152 CB PHE A 214 4.311 -4.749 7.456 1.00 0.00 C ATOM 153 CG PHE A 214 5.326 -5.826 7.670 1.00 0.00 C ATOM 154 CD1 PHE A 214 5.882 -6.030 8.915 1.00 0.00 C ATOM 155 CD2 PHE A 214 5.722 -6.628 6.621 1.00 0.00 C ATOM 156 CE1 PHE A 214 6.816 -7.020 9.107 1.00 0.00 C ATOM 157 CE2 PHE A 214 6.656 -7.619 6.814 1.00 0.00 C ATOM 158 CZ PHE A 214 7.204 -7.814 8.057 1.00 0.00 C ATOM 0 H PHE A 214 5.801 -2.908 8.368 1.00 0.00 H new ATOM 0 HA PHE A 214 5.427 -3.954 5.807 1.00 0.00 H new ATOM 0 HB2 PHE A 214 3.970 -4.386 8.426 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.444 -5.175 6.951 1.00 0.00 H new ATOM 0 HD1 PHE A 214 5.582 -5.408 9.745 1.00 0.00 H new ATOM 0 HD2 PHE A 214 5.296 -6.477 5.640 1.00 0.00 H new ATOM 0 HE1 PHE A 214 7.245 -7.173 10.086 1.00 0.00 H new ATOM 0 HE2 PHE A 214 6.958 -8.244 5.987 1.00 0.00 H new ATOM 0 HZ PHE A 214 7.939 -8.591 8.209 1.00 0.00 H new ATOM 168 N LEU A 215 3.148 -1.830 6.977 1.00 0.00 N ATOM 169 CA LEU A 215 1.995 -1.049 6.589 1.00 0.00 C ATOM 170 C LEU A 215 2.384 -0.161 5.441 1.00 0.00 C ATOM 171 O LEU A 215 1.618 0.026 4.500 1.00 0.00 O ATOM 172 CB LEU A 215 1.462 -0.156 7.727 1.00 0.00 C ATOM 173 CG LEU A 215 0.823 -0.965 8.868 1.00 0.00 C ATOM 174 CD1 LEU A 215 0.518 -0.072 10.082 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.440 -1.704 8.391 1.00 0.00 C ATOM 0 H LEU A 215 3.530 -1.607 7.896 1.00 0.00 H new ATOM 0 HA LEU A 215 1.205 -1.750 6.319 1.00 0.00 H new ATOM 0 HB2 LEU A 215 2.280 0.443 8.126 1.00 0.00 H new ATOM 0 HB3 LEU A 215 0.726 0.539 7.323 1.00 0.00 H new ATOM 0 HG LEU A 215 1.547 -1.717 9.183 1.00 0.00 H new ATOM 0 HD11 LEU A 215 0.067 -0.673 10.872 1.00 0.00 H new ATOM 0 HD12 LEU A 215 1.443 0.373 10.448 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -0.173 0.718 9.788 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -0.868 -2.266 9.221 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -1.170 -0.980 8.029 1.00 0.00 H new ATOM 0 HD23 LEU A 215 -0.178 -2.390 7.585 1.00 0.00 H new ATOM 187 N THR A 216 3.610 0.401 5.499 1.00 0.00 N ATOM 188 CA THR A 216 4.082 1.284 4.456 1.00 0.00 C ATOM 189 C THR A 216 4.186 0.510 3.174 1.00 0.00 C ATOM 190 O THR A 216 3.803 0.999 2.115 1.00 0.00 O ATOM 191 CB THR A 216 5.438 1.877 4.752 1.00 0.00 C ATOM 192 OG1 THR A 216 5.383 2.635 5.953 1.00 0.00 O ATOM 193 CG2 THR A 216 5.861 2.784 3.583 1.00 0.00 C ATOM 0 H THR A 216 4.273 0.249 6.259 1.00 0.00 H new ATOM 0 HA THR A 216 3.366 2.103 4.385 1.00 0.00 H new ATOM 0 HB THR A 216 6.166 1.075 4.874 1.00 0.00 H new ATOM 0 HG1 THR A 216 6.266 3.016 6.140 1.00 0.00 H new ATOM 0 HG21 THR A 216 6.840 3.215 3.792 1.00 0.00 H new ATOM 0 HG22 THR A 216 5.912 2.196 2.666 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.131 3.584 3.461 1.00 0.00 H new ATOM 201 N GLY A 217 4.713 -0.733 3.243 1.00 0.00 N ATOM 202 CA GLY A 217 4.862 -1.542 2.052 1.00 0.00 C ATOM 203 C GLY A 217 3.509 -1.799 1.449 1.00 0.00 C ATOM 204 O GLY A 217 3.350 -1.752 0.231 1.00 0.00 O ATOM 0 H GLY A 217 5.032 -1.176 4.104 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.502 -1.033 1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.347 -2.486 2.299 1.00 0.00 H new ATOM 208 N MET A 218 2.495 -2.084 2.296 1.00 0.00 N ATOM 209 CA MET A 218 1.165 -2.347 1.789 1.00 0.00 C ATOM 210 C MET A 218 0.626 -1.098 1.145 1.00 0.00 C ATOM 211 O MET A 218 -0.017 -1.158 0.099 1.00 0.00 O ATOM 212 CB MET A 218 0.176 -2.781 2.889 1.00 0.00 C ATOM 213 CG MET A 218 0.479 -4.178 3.435 1.00 0.00 C ATOM 214 SD MET A 218 -0.631 -4.664 4.791 1.00 0.00 S ATOM 215 CE MET A 218 0.050 -6.338 4.961 1.00 0.00 C ATOM 0 H MET A 218 2.586 -2.133 3.311 1.00 0.00 H new ATOM 0 HA MET A 218 1.256 -3.166 1.076 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.208 -2.061 3.706 1.00 0.00 H new ATOM 0 HB3 MET A 218 -0.838 -2.763 2.489 1.00 0.00 H new ATOM 0 HG2 MET A 218 0.396 -4.904 2.627 1.00 0.00 H new ATOM 0 HG3 MET A 218 1.510 -4.209 3.787 1.00 0.00 H new ATOM 0 HE1 MET A 218 -0.477 -6.866 5.756 1.00 0.00 H new ATOM 0 HE2 MET A 218 -0.074 -6.878 4.022 1.00 0.00 H new ATOM 0 HE3 MET A 218 1.110 -6.276 5.207 1.00 0.00 H new ATOM 225 N THR A 219 0.877 0.075 1.768 1.00 0.00 N ATOM 226 CA THR A 219 0.388 1.325 1.223 1.00 0.00 C ATOM 227 C THR A 219 1.050 1.577 -0.103 1.00 0.00 C ATOM 228 O THR A 219 0.393 1.969 -1.062 1.00 0.00 O ATOM 229 CB THR A 219 0.668 2.511 2.113 1.00 0.00 C ATOM 230 OG1 THR A 219 0.031 2.336 3.371 1.00 0.00 O ATOM 231 CG2 THR A 219 0.138 3.789 1.437 1.00 0.00 C ATOM 0 H THR A 219 1.408 0.165 2.634 1.00 0.00 H new ATOM 0 HA THR A 219 -0.693 1.223 1.129 1.00 0.00 H new ATOM 0 HB THR A 219 1.743 2.598 2.271 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.457 1.597 3.854 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.338 4.649 2.077 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.637 3.927 0.478 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.936 3.698 1.278 1.00 0.00 H new ATOM 239 N VAL A 220 2.379 1.350 -0.187 1.00 0.00 N ATOM 240 CA VAL A 220 3.097 1.589 -1.421 1.00 0.00 C ATOM 241 C VAL A 220 2.555 0.683 -2.495 1.00 0.00 C ATOM 242 O VAL A 220 2.307 1.122 -3.617 1.00 0.00 O ATOM 243 CB VAL A 220 4.580 1.335 -1.294 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.223 1.398 -2.695 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.173 2.382 -0.334 1.00 0.00 C ATOM 0 H VAL A 220 2.954 1.007 0.582 1.00 0.00 H new ATOM 0 HA VAL A 220 2.955 2.640 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 220 4.781 0.345 -0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.294 1.216 -2.612 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.774 0.639 -3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.055 2.384 -3.128 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.245 2.214 -0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 220 4.999 3.381 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.695 2.293 0.642 1.00 0.00 H new ATOM 255 N ALA A 221 2.351 -0.611 -2.169 1.00 0.00 N ATOM 256 CA ALA A 221 1.845 -1.545 -3.150 1.00 0.00 C ATOM 257 C ALA A 221 0.469 -1.112 -3.586 1.00 0.00 C ATOM 258 O ALA A 221 0.139 -1.166 -4.770 1.00 0.00 O ATOM 259 CB ALA A 221 1.742 -2.982 -2.607 1.00 0.00 C ATOM 0 H ALA A 221 2.530 -1.010 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 221 2.551 -1.545 -3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.357 -3.639 -3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.729 -3.326 -2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.067 -3.000 -1.751 1.00 0.00 H new ATOM 265 N GLY A 222 -0.369 -0.669 -2.622 1.00 0.00 N ATOM 266 CA GLY A 222 -1.712 -0.240 -2.946 1.00 0.00 C ATOM 267 C GLY A 222 -1.652 0.965 -3.842 1.00 0.00 C ATOM 268 O GLY A 222 -2.415 1.070 -4.795 1.00 0.00 O ATOM 0 H GLY A 222 -0.127 -0.606 -1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.253 -1.047 -3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.259 -0.001 -2.034 1.00 0.00 H new ATOM 272 N VAL A 223 -0.728 1.906 -3.553 1.00 0.00 N ATOM 273 CA VAL A 223 -0.613 3.107 -4.352 1.00 0.00 C ATOM 274 C VAL A 223 -0.225 2.729 -5.756 1.00 0.00 C ATOM 275 O VAL A 223 -0.766 3.264 -6.720 1.00 0.00 O ATOM 276 CB VAL A 223 0.416 4.075 -3.819 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.630 5.202 -4.851 1.00 0.00 C ATOM 278 CG2 VAL A 223 -0.078 4.616 -2.466 1.00 0.00 C ATOM 0 H VAL A 223 -0.067 1.843 -2.779 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.583 3.603 -4.321 1.00 0.00 H new ATOM 0 HB VAL A 223 1.377 3.585 -3.661 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.372 5.905 -4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 223 0.981 4.774 -5.790 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.312 5.724 -5.020 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.654 5.318 -2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -1.032 5.126 -2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.207 3.788 -1.768 1.00 0.00 H new ATOM 288 N VAL A 224 0.730 1.786 -5.903 1.00 0.00 N ATOM 289 CA VAL A 224 1.171 1.382 -7.220 1.00 0.00 C ATOM 290 C VAL A 224 0.010 0.782 -7.973 1.00 0.00 C ATOM 291 O VAL A 224 -0.220 1.111 -9.138 1.00 0.00 O ATOM 292 CB VAL A 224 2.284 0.362 -7.175 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.537 -0.168 -8.601 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.532 1.032 -6.570 1.00 0.00 C ATOM 0 H VAL A 224 1.193 1.308 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 224 1.551 2.275 -7.716 1.00 0.00 H new ATOM 0 HB VAL A 224 2.020 -0.491 -6.550 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.339 -0.905 -8.578 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.628 -0.633 -8.983 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.823 0.659 -9.251 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.348 0.311 -6.529 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.827 1.879 -7.190 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.305 1.381 -5.563 1.00 0.00 H new ATOM 304 N LEU A 225 -0.755 -0.126 -7.324 1.00 0.00 N ATOM 305 CA LEU A 225 -1.880 -0.755 -7.985 1.00 0.00 C ATOM 306 C LEU A 225 -2.915 0.281 -8.342 1.00 0.00 C ATOM 307 O LEU A 225 -3.508 0.221 -9.419 1.00 0.00 O ATOM 308 CB LEU A 225 -2.564 -1.825 -7.112 1.00 0.00 C ATOM 309 CG LEU A 225 -1.694 -3.078 -6.914 1.00 0.00 C ATOM 310 CD1 LEU A 225 -2.299 -4.014 -5.854 1.00 0.00 C ATOM 311 CD2 LEU A 225 -1.465 -3.819 -8.243 1.00 0.00 C ATOM 0 H LEU A 225 -0.603 -0.424 -6.360 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.479 -1.239 -8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -2.802 -1.396 -6.139 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -3.509 -2.113 -7.572 1.00 0.00 H new ATOM 0 HG LEU A 225 -0.721 -2.747 -6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -1.662 -4.890 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.371 -3.487 -4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -3.293 -4.328 -6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -0.847 -4.699 -8.067 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -2.425 -4.127 -8.658 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -0.961 -3.156 -8.947 1.00 0.00 H new ATOM 323 N LEU A 226 -3.158 1.265 -7.448 1.00 0.00 N ATOM 324 CA LEU A 226 -4.154 2.276 -7.728 1.00 0.00 C ATOM 325 C LEU A 226 -3.672 3.140 -8.859 1.00 0.00 C ATOM 326 O LEU A 226 -4.446 3.517 -9.734 1.00 0.00 O ATOM 327 CB LEU A 226 -4.456 3.191 -6.523 1.00 0.00 C ATOM 328 CG LEU A 226 -5.226 2.469 -5.404 1.00 0.00 C ATOM 329 CD1 LEU A 226 -5.287 3.325 -4.129 1.00 0.00 C ATOM 330 CD2 LEU A 226 -6.637 2.064 -5.868 1.00 0.00 C ATOM 0 H LEU A 226 -2.681 1.365 -6.552 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.073 1.746 -7.979 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -3.519 3.577 -6.122 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -5.036 4.050 -6.861 1.00 0.00 H new ATOM 0 HG LEU A 226 -4.681 1.556 -5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -5.837 2.788 -3.356 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -4.275 3.529 -3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -5.792 4.266 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -7.156 1.556 -5.055 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -7.196 2.955 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -6.560 1.394 -6.724 1.00 0.00 H new ATOM 342 N GLY A 227 -2.362 3.472 -8.864 1.00 0.00 N ATOM 343 CA GLY A 227 -1.811 4.308 -9.907 1.00 0.00 C ATOM 344 C GLY A 227 -1.953 3.604 -11.222 1.00 0.00 C ATOM 345 O GLY A 227 -2.265 4.226 -12.235 1.00 0.00 O ATOM 0 H GLY A 227 -1.689 3.169 -8.159 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.330 5.266 -9.935 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.761 4.520 -9.705 1.00 0.00 H new ATOM 349 N SER A 228 -1.708 2.276 -11.238 1.00 0.00 N ATOM 350 CA SER A 228 -1.821 1.522 -12.465 1.00 0.00 C ATOM 351 C SER A 228 -3.258 1.532 -12.909 1.00 0.00 C ATOM 352 O SER A 228 -3.548 1.700 -14.089 1.00 0.00 O ATOM 353 CB SER A 228 -1.385 0.052 -12.311 1.00 0.00 C ATOM 354 OG SER A 228 0.001 -0.018 -12.002 1.00 0.00 O ATOM 0 H SER A 228 -1.437 1.729 -10.421 1.00 0.00 H new ATOM 0 HA SER A 228 -1.161 1.995 -13.192 1.00 0.00 H new ATOM 0 HB2 SER A 228 -1.966 -0.427 -11.522 1.00 0.00 H new ATOM 0 HB3 SER A 228 -1.588 -0.494 -13.232 1.00 0.00 H new ATOM 0 HG SER A 228 0.152 0.328 -11.098 1.00 0.00 H new ATOM 360 N LEU A 229 -4.193 1.346 -11.952 1.00 0.00 N ATOM 361 CA LEU A 229 -5.605 1.330 -12.277 1.00 0.00 C ATOM 362 C LEU A 229 -6.003 2.662 -12.863 1.00 0.00 C ATOM 363 O LEU A 229 -6.714 2.718 -13.866 1.00 0.00 O ATOM 364 CB LEU A 229 -6.491 1.062 -11.042 1.00 0.00 C ATOM 365 CG LEU A 229 -7.998 1.037 -11.365 1.00 0.00 C ATOM 366 CD1 LEU A 229 -8.341 -0.076 -12.368 1.00 0.00 C ATOM 367 CD2 LEU A 229 -8.837 0.906 -10.082 1.00 0.00 C ATOM 0 H LEU A 229 -3.982 1.208 -10.964 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.758 0.521 -12.991 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.206 0.108 -10.599 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -6.300 1.831 -10.293 1.00 0.00 H new ATOM 0 HG LEU A 229 -8.249 1.988 -11.834 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -9.412 -0.064 -12.573 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -7.792 0.088 -13.295 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.063 -1.043 -11.948 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -9.896 0.891 -10.340 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -8.575 -0.019 -9.569 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -8.635 1.754 -9.427 1.00 0.00 H new ATOM 379 N PHE A 230 -5.548 3.775 -12.246 1.00 0.00 N ATOM 380 CA PHE A 230 -5.900 5.087 -12.746 1.00 0.00 C ATOM 381 C PHE A 230 -5.270 5.292 -14.098 1.00 0.00 C ATOM 382 O PHE A 230 -5.872 5.900 -14.977 1.00 0.00 O ATOM 383 CB PHE A 230 -5.438 6.239 -11.828 1.00 0.00 C ATOM 384 CG PHE A 230 -6.306 6.439 -10.625 1.00 0.00 C ATOM 385 CD1 PHE A 230 -5.814 6.210 -9.357 1.00 0.00 C ATOM 386 CD2 PHE A 230 -7.613 6.854 -10.770 1.00 0.00 C ATOM 387 CE1 PHE A 230 -6.616 6.393 -8.255 1.00 0.00 C ATOM 388 CE2 PHE A 230 -8.413 7.037 -9.667 1.00 0.00 C ATOM 389 CZ PHE A 230 -7.914 6.807 -8.411 1.00 0.00 C ATOM 0 H PHE A 230 -4.950 3.775 -11.420 1.00 0.00 H new ATOM 0 HA PHE A 230 -6.989 5.114 -12.794 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.418 6.042 -11.499 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.414 7.163 -12.405 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -4.792 5.885 -9.229 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -8.011 7.037 -11.757 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -6.223 6.210 -7.266 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -9.435 7.362 -9.790 1.00 0.00 H new ATOM 0 HZ PHE A 230 -8.543 6.952 -7.545 1.00 0.00 H new ATOM 399 N SER A 231 -4.027 4.796 -14.288 1.00 0.00 N ATOM 400 CA SER A 231 -3.346 4.960 -15.558 1.00 0.00 C ATOM 401 C SER A 231 -4.096 4.216 -16.631 1.00 0.00 C ATOM 402 O SER A 231 -4.229 4.702 -17.753 1.00 0.00 O ATOM 403 CB SER A 231 -1.901 4.426 -15.543 1.00 0.00 C ATOM 404 OG SER A 231 -1.107 5.186 -14.640 1.00 0.00 O ATOM 0 H SER A 231 -3.495 4.289 -13.580 1.00 0.00 H new ATOM 0 HA SER A 231 -3.313 6.032 -15.752 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.896 3.377 -15.249 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.476 4.478 -16.545 1.00 0.00 H new ATOM 0 HG SER A 231 -1.373 4.982 -13.719 1.00 0.00 H new ATOM 410 N ARG A 232 -4.586 2.996 -16.312 1.00 0.00 N ATOM 411 CA ARG A 232 -5.313 2.207 -17.285 1.00 0.00 C ATOM 412 C ARG A 232 -6.596 2.913 -17.634 1.00 0.00 C ATOM 413 O ARG A 232 -7.023 2.906 -18.786 1.00 0.00 O ATOM 414 CB ARG A 232 -5.670 0.793 -16.781 1.00 0.00 C ATOM 415 CG ARG A 232 -4.443 -0.121 -16.658 1.00 0.00 C ATOM 416 CD ARG A 232 -3.864 -0.529 -18.018 1.00 0.00 C ATOM 417 NE ARG A 232 -4.860 -1.393 -18.719 1.00 0.00 N ATOM 418 CZ ARG A 232 -4.646 -1.782 -20.012 1.00 0.00 C ATOM 419 NH1 ARG A 232 -3.517 -1.386 -20.668 1.00 0.00 N ATOM 420 NH2 ARG A 232 -5.564 -2.568 -20.645 1.00 0.00 N ATOM 0 H ARG A 232 -4.484 2.557 -15.397 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.657 2.097 -18.149 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -6.158 0.871 -15.810 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.389 0.339 -17.464 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -3.673 0.389 -16.079 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -4.718 -1.017 -16.102 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -3.643 0.355 -18.616 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -2.925 -1.066 -17.884 1.00 0.00 H new ATOM 0 HE ARG A 232 -5.704 -1.694 -18.231 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -2.831 -0.799 -20.194 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -3.359 -1.677 -21.633 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -6.407 -2.864 -20.154 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -5.407 -2.860 -21.610 1.00 0.00 H new ATOM 434 N LYS A 233 -7.253 3.533 -16.630 1.00 0.00 N ATOM 435 CA LYS A 233 -8.496 4.224 -16.884 1.00 0.00 C ATOM 436 C LYS A 233 -8.220 5.406 -17.828 1.00 0.00 C ATOM 437 O LYS A 233 -8.834 5.437 -18.931 1.00 0.00 O ATOM 438 CB LYS A 233 -9.150 4.774 -15.600 1.00 0.00 C ATOM 439 CG LYS A 233 -10.610 5.193 -15.811 1.00 0.00 C ATOM 440 CD LYS A 233 -10.791 6.713 -15.834 1.00 0.00 C ATOM 441 CE LYS A 233 -12.069 7.140 -16.559 1.00 0.00 C ATOM 442 NZ LYS A 233 -12.093 8.608 -16.736 1.00 0.00 N ATOM 443 OXT LYS A 233 -7.409 6.296 -17.454 1.00 0.00 O ATOM 0 H LYS A 233 -6.936 3.559 -15.661 1.00 0.00 H new ATOM 0 HA LYS A 233 -9.184 3.502 -17.324 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -9.104 4.014 -14.820 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.578 5.631 -15.245 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.972 4.774 -16.750 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -11.224 4.770 -15.016 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -10.815 7.088 -14.811 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -9.930 7.171 -16.322 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -12.125 6.649 -17.530 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -12.942 6.821 -15.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -12.966 8.884 -17.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -12.061 9.070 -15.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -11.269 8.903 -17.298 1.00 0.00 H new