USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -162:sc= -0.0148 (180deg=-0.294) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.327 -3.856 3.101 1.00 0.00 N ATOM 187 CA TRP A 11 3.266 -3.079 1.856 1.00 0.00 C ATOM 188 C TRP A 11 1.870 -3.079 1.217 1.00 0.00 C ATOM 189 O TRP A 11 1.470 -2.071 0.631 1.00 0.00 O ATOM 190 CB TRP A 11 4.319 -3.557 0.850 1.00 0.00 C ATOM 191 CG TRP A 11 5.730 -3.130 1.121 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.528 -3.552 2.130 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.527 -2.178 0.358 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.765 -2.942 2.027 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.824 -2.093 0.942 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.272 -1.378 -0.773 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.830 -1.268 0.414 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.271 -0.544 -1.314 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.549 -0.492 -0.725 1.00 0.00 C ATOM 0 HA TRP A 11 3.488 -2.048 2.132 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.291 -4.646 0.815 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.036 -3.199 -0.140 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.243 -4.257 2.897 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.538 -3.100 2.673 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.295 -1.404 -1.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.806 -1.230 0.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.055 0.058 -2.184 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.313 0.143 -1.148 1.00 0.00 H new ATOM 210 N LEU A 12 1.091 -4.155 1.396 1.00 0.00 N ATOM 211 CA LEU A 12 -0.300 -4.260 0.930 1.00 0.00 C ATOM 212 C LEU A 12 -1.175 -3.101 1.438 1.00 0.00 C ATOM 213 O LEU A 12 -2.098 -2.685 0.741 1.00 0.00 O ATOM 214 CB LEU A 12 -0.934 -5.600 1.367 1.00 0.00 C ATOM 215 CG LEU A 12 -0.152 -6.880 1.027 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.960 -8.112 1.433 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.208 -7.004 -0.455 1.00 0.00 C ATOM 0 H LEU A 12 1.416 -4.993 1.878 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.261 -4.210 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.083 -5.569 2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.921 -5.674 0.911 1.00 0.00 H new ATOM 0 HG LEU A 12 0.781 -6.816 1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.398 -9.013 1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.152 -8.084 2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.908 -8.119 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.758 -7.931 -0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.704 -7.013 -1.052 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.827 -6.157 -0.751 1.00 0.00 H new ATOM 229 N TRP A 13 -0.877 -2.547 2.618 1.00 0.00 N ATOM 230 CA TRP A 13 -1.610 -1.425 3.210 1.00 0.00 C ATOM 231 C TRP A 13 -1.522 -0.159 2.359 1.00 0.00 C ATOM 232 O TRP A 13 -2.553 0.407 2.003 1.00 0.00 O ATOM 233 CB TRP A 13 -1.101 -1.155 4.627 1.00 0.00 C ATOM 234 CG TRP A 13 -1.910 -0.149 5.390 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.054 -0.409 6.063 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.672 1.286 5.541 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.539 0.761 6.620 1.00 0.00 N ATOM 238 CE2 TRP A 13 -2.726 1.837 6.329 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.678 2.180 5.085 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -2.788 3.200 6.656 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -0.731 3.550 5.403 1.00 0.00 C ATOM 242 CH2 TRP A 13 -1.778 4.061 6.191 1.00 0.00 C ATOM 0 H TRP A 13 -0.104 -2.873 3.199 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.662 -1.708 3.251 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.091 -2.093 5.182 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.070 -0.807 4.570 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.518 -1.380 6.152 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.392 0.821 7.177 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.136 1.806 4.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.600 3.583 7.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.039 4.214 5.039 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.806 5.112 6.438 1.00 0.00 H new ATOM 253 N TYR A 14 -0.311 0.266 1.981 1.00 0.00 N ATOM 254 CA TYR A 14 -0.102 1.424 1.103 1.00 0.00 C ATOM 255 C TYR A 14 -0.723 1.210 -0.284 1.00 0.00 C ATOM 256 O TYR A 14 -1.243 2.154 -0.877 1.00 0.00 O ATOM 257 CB TYR A 14 1.396 1.731 0.959 1.00 0.00 C ATOM 258 CG TYR A 14 2.125 1.919 2.274 1.00 0.00 C ATOM 259 CD1 TYR A 14 2.055 3.146 2.962 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.853 0.848 2.819 1.00 0.00 C ATOM 261 CE1 TYR A 14 2.712 3.294 4.200 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.507 0.988 4.057 1.00 0.00 C ATOM 263 CZ TYR A 14 3.437 2.215 4.754 1.00 0.00 C ATOM 264 OH TYR A 14 4.060 2.362 5.955 1.00 0.00 O ATOM 0 H TYR A 14 0.555 -0.185 2.276 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.602 2.273 1.569 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.870 0.919 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.514 2.634 0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.499 3.971 2.542 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.911 -0.089 2.284 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.661 4.235 4.727 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.061 0.160 4.473 1.00 0.00 H new ATOM 0 HH TYR A 14 4.512 1.526 6.193 1.00 0.00 H new ATOM 274 N ILE A 15 -0.711 -0.031 -0.787 1.00 0.00 N ATOM 275 CA ILE A 15 -1.326 -0.375 -2.080 1.00 0.00 C ATOM 276 C ILE A 15 -2.853 -0.269 -1.993 1.00 0.00 C ATOM 277 O ILE A 15 -3.466 0.371 -2.841 1.00 0.00 O ATOM 278 CB ILE A 15 -0.858 -1.754 -2.598 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.681 -1.839 -2.729 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.531 -2.072 -3.945 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.319 -0.982 -3.834 1.00 0.00 C ATOM 0 H ILE A 15 -0.277 -0.823 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.987 0.351 -2.819 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.159 -2.498 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.122 -1.551 -1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.952 -2.880 -2.904 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.193 -3.046 -4.300 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.613 -2.088 -3.816 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.264 -1.308 -4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.400 -1.125 -3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.919 -1.281 -4.803 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.091 0.069 -3.656 1.00 0.00 H new ATOM 293 N LYS A 16 -3.485 -0.846 -0.964 1.00 0.00 N ATOM 294 CA LYS A 16 -4.937 -0.710 -0.731 1.00 0.00 C ATOM 295 C LYS A 16 -5.327 0.754 -0.489 1.00 0.00 C ATOM 296 O LYS A 16 -6.291 1.242 -1.079 1.00 0.00 O ATOM 297 CB LYS A 16 -5.384 -1.608 0.440 1.00 0.00 C ATOM 298 CG LYS A 16 -5.826 -3.018 -0.003 1.00 0.00 C ATOM 299 CD LYS A 16 -5.010 -4.167 0.615 1.00 0.00 C ATOM 300 CE LYS A 16 -5.813 -5.476 0.567 1.00 0.00 C ATOM 301 NZ LYS A 16 -6.773 -5.581 1.700 1.00 0.00 N ATOM 0 H LYS A 16 -3.010 -1.420 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.457 -1.041 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.563 -1.699 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.208 -1.125 0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.876 -3.154 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.756 -3.082 -1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.072 -4.288 0.074 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.754 -3.927 1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.357 -5.534 -0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.128 -6.323 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.295 -6.478 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.252 -5.552 2.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.443 -4.787 1.662 1.00 0.00 H new ATOM 315 N LEU A 17 -4.557 1.476 0.330 1.00 0.00 N ATOM 316 CA LEU A 17 -4.751 2.900 0.604 1.00 0.00 C ATOM 317 C LEU A 17 -4.603 3.776 -0.646 1.00 0.00 C ATOM 318 O LEU A 17 -5.300 4.783 -0.738 1.00 0.00 O ATOM 319 CB LEU A 17 -3.821 3.356 1.741 1.00 0.00 C ATOM 320 CG LEU A 17 -4.063 4.828 2.142 1.00 0.00 C ATOM 321 CD1 LEU A 17 -4.232 4.979 3.648 1.00 0.00 C ATOM 322 CD2 LEU A 17 -2.916 5.730 1.685 1.00 0.00 C ATOM 0 H LEU A 17 -3.764 1.076 0.832 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.783 3.031 0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.972 2.716 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.784 3.232 1.430 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.983 5.133 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.400 6.028 3.892 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.086 4.388 3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.331 4.629 4.152 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.120 6.758 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.986 5.396 2.144 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.823 5.679 0.600 1.00 0.00 H new ATOM 334 N PHE A 18 -3.776 3.404 -1.629 1.00 0.00 N ATOM 335 CA PHE A 18 -3.664 4.151 -2.886 1.00 0.00 C ATOM 336 C PHE A 18 -5.036 4.344 -3.548 1.00 0.00 C ATOM 337 O PHE A 18 -5.309 5.431 -4.039 1.00 0.00 O ATOM 338 CB PHE A 18 -2.646 3.503 -3.840 1.00 0.00 C ATOM 339 CG PHE A 18 -2.575 4.127 -5.229 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.528 5.527 -5.404 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.570 3.292 -6.364 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.452 6.080 -6.695 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.506 3.846 -7.655 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.440 5.241 -7.821 1.00 0.00 C ATOM 0 H PHE A 18 -3.171 2.585 -1.577 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.284 5.144 -2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.658 3.557 -3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.891 2.446 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.551 6.177 -4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.616 2.220 -6.242 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.403 7.152 -6.821 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.508 3.199 -8.520 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.380 5.666 -8.812 1.00 0.00 H new ATOM 354 N ILE A 19 -5.941 3.358 -3.491 1.00 0.00 N ATOM 355 CA ILE A 19 -7.314 3.485 -4.011 1.00 0.00 C ATOM 356 C ILE A 19 -8.192 4.374 -3.097 1.00 0.00 C ATOM 357 O ILE A 19 -9.082 5.083 -3.569 1.00 0.00 O ATOM 358 CB ILE A 19 -7.961 2.091 -4.200 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.240 1.179 -5.228 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.427 2.254 -4.644 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.970 0.486 -4.723 1.00 0.00 C ATOM 0 H ILE A 19 -5.743 2.445 -3.082 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.251 3.973 -4.984 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.880 1.601 -3.230 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.941 0.414 -5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.982 1.779 -6.101 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.879 1.271 -4.776 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.978 2.807 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.463 2.799 -5.587 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.548 -0.125 -5.520 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.242 1.238 -4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.216 -0.148 -3.871 1.00 0.00 H new ATOM 373 N MET A 20 -7.946 4.376 -1.786 1.00 0.00 N ATOM 374 CA MET A 20 -8.685 5.187 -0.803 1.00 0.00 C ATOM 375 C MET A 20 -8.363 6.688 -0.926 1.00 0.00 C ATOM 376 O MET A 20 -9.280 7.509 -0.973 1.00 0.00 O ATOM 377 CB MET A 20 -8.381 4.696 0.622 1.00 0.00 C ATOM 378 CG MET A 20 -8.827 3.247 0.872 1.00 0.00 C ATOM 379 SD MET A 20 -10.588 3.020 1.250 1.00 0.00 S ATOM 380 CE MET A 20 -10.640 3.775 2.902 1.00 0.00 C ATOM 0 H MET A 20 -7.214 3.804 -1.364 1.00 0.00 H new ATOM 0 HA MET A 20 -9.748 5.064 -1.013 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.310 4.776 0.806 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.877 5.351 1.338 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.584 2.654 -0.010 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.242 2.844 1.698 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.542 3.452 3.421 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.763 3.466 3.471 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.645 4.861 2.806 1.00 0.00 H new ATOM 390 N ILE A 21 -7.076 7.057 -0.992 1.00 0.00 N ATOM 391 CA ILE A 21 -6.610 8.452 -1.121 1.00 0.00 C ATOM 392 C ILE A 21 -7.064 9.101 -2.443 1.00 0.00 C ATOM 393 O ILE A 21 -7.506 10.251 -2.443 1.00 0.00 O ATOM 394 CB ILE A 21 -5.080 8.555 -0.895 1.00 0.00 C ATOM 395 CG1 ILE A 21 -4.631 10.032 -0.836 1.00 0.00 C ATOM 396 CG2 ILE A 21 -4.257 7.780 -1.936 1.00 0.00 C ATOM 397 CD1 ILE A 21 -3.160 10.216 -0.448 1.00 0.00 C ATOM 0 H ILE A 21 -6.311 6.383 -0.957 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.087 9.031 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.883 8.083 0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.801 10.493 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.256 10.564 -0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.195 7.895 -1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.523 6.724 -1.897 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.468 8.171 -2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.919 11.279 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.987 9.786 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.526 9.714 -1.179 1.00 0.00 H new ATOM 409 N VAL A 22 -7.003 8.366 -3.560 1.00 0.00 N ATOM 410 CA VAL A 22 -7.474 8.833 -4.880 1.00 0.00 C ATOM 411 C VAL A 22 -8.999 8.925 -4.984 1.00 0.00 C ATOM 412 O VAL A 22 -9.505 9.813 -5.668 1.00 0.00 O ATOM 413 CB VAL A 22 -6.957 7.940 -6.025 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.437 7.960 -6.125 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.460 6.503 -5.955 1.00 0.00 C ATOM 0 H VAL A 22 -6.622 7.420 -3.578 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.063 9.838 -4.980 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.374 8.379 -6.931 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.118 7.317 -6.945 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.098 8.979 -6.310 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.006 7.598 -5.191 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.055 5.935 -6.792 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.136 6.049 -5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.549 6.496 -6.004 1.00 0.00 H new ATOM 425 N GLY A 23 -9.733 8.005 -4.348 1.00 0.00 N ATOM 426 CA GLY A 23 -11.169 7.764 -4.521 1.00 0.00 C ATOM 427 C GLY A 23 -11.590 7.665 -5.992 1.00 0.00 C ATOM 428 O GLY A 23 -11.494 6.600 -6.603 1.00 0.00 O ATOM 0 H GLY A 23 -9.318 7.375 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.441 6.841 -4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.727 8.570 -4.043 1.00 0.00 H new ATOM 432 N GLY A 24 -12.019 8.784 -6.580 1.00 0.00 N ATOM 433 CA GLY A 24 -12.421 8.881 -7.988 1.00 0.00 C ATOM 434 C GLY A 24 -11.263 8.811 -8.996 1.00 0.00 C ATOM 435 O GLY A 24 -11.475 8.370 -10.127 1.00 0.00 O ATOM 0 H GLY A 24 -12.099 9.669 -6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -13.123 8.077 -8.207 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.955 9.820 -8.135 1.00 0.00 H new ATOM 439 N LEU A 25 -10.033 9.190 -8.610 1.00 0.00 N ATOM 440 CA LEU A 25 -8.857 9.153 -9.505 1.00 0.00 C ATOM 441 C LEU A 25 -8.248 7.736 -9.651 1.00 0.00 C ATOM 442 O LEU A 25 -7.201 7.572 -10.275 1.00 0.00 O ATOM 443 CB LEU A 25 -7.774 10.197 -9.125 1.00 0.00 C ATOM 444 CG LEU A 25 -8.220 11.515 -8.470 1.00 0.00 C ATOM 445 CD1 LEU A 25 -6.993 12.367 -8.146 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.160 12.334 -9.357 1.00 0.00 C ATOM 0 H LEU A 25 -9.823 9.530 -7.672 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.240 9.434 -10.486 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.070 9.713 -8.448 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.223 10.448 -10.032 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.765 11.246 -7.565 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.311 13.301 -7.682 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.343 11.823 -7.460 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.449 12.585 -9.065 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.440 13.252 -8.840 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.655 12.582 -10.290 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.056 11.752 -9.573 1.00 0.00 H new ATOM 458 N VAL A 26 -8.878 6.696 -9.086 1.00 0.00 N ATOM 459 CA VAL A 26 -8.408 5.294 -9.132 1.00 0.00 C ATOM 460 C VAL A 26 -8.149 4.774 -10.553 1.00 0.00 C ATOM 461 O VAL A 26 -7.201 4.018 -10.777 1.00 0.00 O ATOM 462 CB VAL A 26 -9.378 4.373 -8.363 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.768 4.240 -8.999 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.781 2.979 -8.172 1.00 0.00 C ATOM 0 H VAL A 26 -9.751 6.804 -8.570 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.437 5.279 -8.637 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.517 4.864 -7.400 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.383 3.575 -8.393 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.239 5.222 -9.053 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.671 3.829 -10.004 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.487 2.352 -7.627 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.577 2.534 -9.146 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.852 3.055 -7.607 1.00 0.00 H new ATOM 474 N LYS A 27 -8.964 5.204 -11.523 1.00 0.00 N ATOM 475 CA LYS A 27 -8.863 4.823 -12.941 1.00 0.00 C ATOM 476 C LYS A 27 -7.542 5.249 -13.597 1.00 0.00 C ATOM 477 O LYS A 27 -6.957 4.445 -14.329 1.00 0.00 O ATOM 478 CB LYS A 27 -10.084 5.372 -13.704 1.00 0.00 C ATOM 479 CG LYS A 27 -11.284 4.423 -13.544 1.00 0.00 C ATOM 480 CD LYS A 27 -12.595 5.060 -14.024 1.00 0.00 C ATOM 481 CE LYS A 27 -13.778 4.094 -13.855 1.00 0.00 C ATOM 482 NZ LYS A 27 -13.860 3.097 -14.957 1.00 0.00 N ATOM 0 H LYS A 27 -9.736 5.846 -11.340 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.862 3.734 -12.991 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.342 6.362 -13.327 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.840 5.486 -14.760 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.099 3.508 -14.107 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.383 4.138 -12.497 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.785 5.974 -13.461 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.502 5.345 -15.072 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.684 3.572 -12.903 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.706 4.664 -13.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.674 2.469 -14.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.977 3.591 -15.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.987 2.533 -14.980 1.00 0.00 H new ATOM 496 N LYS A 28 -7.073 6.482 -13.353 1.00 0.00 N ATOM 497 CA LYS A 28 -5.822 7.053 -13.895 1.00 0.00 C ATOM 498 C LYS A 28 -5.273 8.218 -13.052 1.00 0.00 C ATOM 499 O LYS A 28 -4.049 8.215 -12.786 1.00 0.00 O ATOM 500 CB LYS A 28 -5.996 7.396 -15.394 1.00 0.00 C ATOM 501 CG LYS A 28 -6.970 8.547 -15.704 1.00 0.00 C ATOM 502 CD LYS A 28 -6.258 9.911 -15.739 1.00 0.00 C ATOM 503 CE LYS A 28 -7.125 10.987 -15.080 1.00 0.00 C ATOM 504 NZ LYS A 28 -6.366 12.251 -14.891 1.00 0.00 N ATOM 505 OXT LYS A 28 -6.048 9.129 -12.683 1.00 0.00 O ATOM 0 H LYS A 28 -7.571 7.137 -12.750 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.046 6.290 -13.825 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.019 7.649 -15.806 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.340 6.503 -15.915 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.452 8.365 -16.664 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.758 8.568 -14.951 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.300 9.841 -15.223 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.044 10.190 -16.771 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.004 11.177 -15.696 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.484 10.628 -14.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.980 12.961 -14.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.541 12.073 -14.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.045 12.605 -15.815 1.00 0.00 H new