USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 104:sc= -0.608 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.023 -0.550 -0.512 1.00 10.00 N ATOM 236 CA VAL A 15 -0.958 0.413 -0.081 1.00 10.00 C ATOM 237 C VAL A 15 -0.303 -0.081 1.218 1.00 10.00 C ATOM 238 O VAL A 15 0.878 0.110 1.435 1.00 10.00 O ATOM 239 CB VAL A 15 -1.687 1.748 0.142 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.724 2.781 0.738 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.217 2.272 -1.196 1.00 10.00 C ATOM 0 HA VAL A 15 -0.162 0.513 -0.819 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.515 1.586 0.832 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.251 3.723 0.892 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.345 2.417 1.693 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.109 2.939 0.053 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.734 3.218 -1.037 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.384 2.424 -1.883 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.911 1.547 -1.622 1.00 10.00 H new ATOM 251 N LEU A 16 -1.062 -0.718 2.077 1.00 10.00 N ATOM 252 CA LEU A 16 -0.488 -1.230 3.360 1.00 10.00 C ATOM 253 C LEU A 16 0.502 -2.371 3.081 1.00 10.00 C ATOM 254 O LEU A 16 1.566 -2.434 3.667 1.00 10.00 O ATOM 255 CB LEU A 16 -1.691 -1.744 4.156 1.00 10.00 C ATOM 256 CG LEU A 16 -1.284 -1.975 5.613 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.429 -0.670 6.399 1.00 10.00 C ATOM 258 CD2 LEU A 16 -2.189 -3.044 6.230 1.00 10.00 C ATOM 0 H LEU A 16 -2.056 -0.905 1.944 1.00 10.00 H new ATOM 0 HA LEU A 16 0.061 -0.460 3.903 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.507 -1.023 4.106 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -2.059 -2.673 3.719 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.247 -2.308 5.652 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.139 -0.836 7.436 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.786 0.093 5.960 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.466 -0.336 6.361 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.901 -3.210 7.268 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -3.226 -2.710 6.190 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.086 -3.974 5.672 1.00 10.00 H new ATOM 270 N SER A 17 0.157 -3.268 2.189 1.00 10.00 N ATOM 271 CA SER A 17 1.077 -4.403 1.868 1.00 10.00 C ATOM 272 C SER A 17 2.244 -3.914 1.003 1.00 10.00 C ATOM 273 O SER A 17 3.379 -4.304 1.208 1.00 10.00 O ATOM 274 CB SER A 17 0.220 -5.412 1.102 1.00 10.00 C ATOM 275 OG SER A 17 -0.542 -6.177 2.028 1.00 10.00 O ATOM 0 H SER A 17 -0.721 -3.263 1.670 1.00 10.00 H new ATOM 0 HA SER A 17 1.513 -4.844 2.764 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.442 -4.893 0.409 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.855 -6.068 0.506 1.00 10.00 H new ATOM 0 HG SER A 17 -1.094 -6.824 1.541 1.00 10.00 H new ATOM 281 N ASP A 18 1.978 -3.057 0.045 1.00 10.00 N ATOM 282 CA ASP A 18 3.082 -2.542 -0.822 1.00 10.00 C ATOM 283 C ASP A 18 3.980 -1.580 -0.035 1.00 10.00 C ATOM 284 O ASP A 18 5.131 -1.408 -0.364 1.00 10.00 O ATOM 285 CB ASP A 18 2.401 -1.809 -1.983 1.00 10.00 C ATOM 286 CG ASP A 18 3.465 -1.287 -2.960 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.281 -2.082 -3.405 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.446 -0.100 -3.245 1.00 10.00 O ATOM 0 H ASP A 18 1.049 -2.695 -0.172 1.00 10.00 H new ATOM 0 HA ASP A 18 3.718 -3.352 -1.179 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.718 -2.482 -2.500 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.805 -0.980 -1.603 1.00 10.00 H new ATOM 293 N PHE A 19 3.468 -0.959 1.006 1.00 10.00 N ATOM 294 CA PHE A 19 4.311 -0.015 1.813 1.00 10.00 C ATOM 295 C PHE A 19 5.639 -0.684 2.193 1.00 10.00 C ATOM 296 O PHE A 19 6.687 -0.065 2.162 1.00 10.00 O ATOM 297 CB PHE A 19 3.491 0.287 3.071 1.00 10.00 C ATOM 298 CG PHE A 19 3.341 1.782 3.235 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.477 2.597 3.314 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.065 2.353 3.309 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.337 3.981 3.467 1.00 10.00 C ATOM 302 CE2 PHE A 19 1.925 3.737 3.462 1.00 10.00 C ATOM 303 CZ PHE A 19 3.061 4.551 3.540 1.00 10.00 C ATOM 0 H PHE A 19 2.507 -1.065 1.330 1.00 10.00 H new ATOM 0 HA PHE A 19 4.553 0.891 1.258 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.509 -0.181 2.998 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.982 -0.137 3.947 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.462 2.157 3.257 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.188 1.725 3.248 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.213 4.609 3.529 1.00 10.00 H new ATOM 0 HE2 PHE A 19 0.940 4.177 3.520 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.953 5.619 3.657 1.00 10.00 H new ATOM 313 N LYS A 20 5.597 -1.947 2.543 1.00 10.00 N ATOM 314 CA LYS A 20 6.850 -2.671 2.917 1.00 10.00 C ATOM 315 C LYS A 20 7.762 -2.823 1.689 1.00 10.00 C ATOM 316 O LYS A 20 8.944 -2.538 1.749 1.00 10.00 O ATOM 317 CB LYS A 20 6.386 -4.043 3.423 1.00 10.00 C ATOM 318 CG LYS A 20 7.603 -4.889 3.813 1.00 10.00 C ATOM 319 CD LYS A 20 7.371 -5.523 5.188 1.00 10.00 C ATOM 320 CE LYS A 20 8.702 -6.038 5.745 1.00 10.00 C ATOM 321 NZ LYS A 20 8.377 -6.600 7.088 1.00 10.00 N ATOM 0 H LYS A 20 4.746 -2.508 2.585 1.00 10.00 H new ATOM 0 HA LYS A 20 7.425 -2.136 3.673 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.726 -3.920 4.282 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.811 -4.551 2.649 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.772 -5.666 3.067 1.00 10.00 H new ATOM 0 HG3 LYS A 20 8.498 -4.268 3.835 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.939 -4.791 5.870 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.657 -6.343 5.106 1.00 10.00 H new ATOM 0 HE2 LYS A 20 9.132 -6.799 5.094 1.00 10.00 H new ATOM 0 HE3 LYS A 20 9.434 -5.234 5.822 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 9.243 -6.971 7.528 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.976 -5.852 7.690 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 7.685 -7.369 6.984 1.00 10.00 H new ATOM 335 N THR A 21 7.222 -3.262 0.577 1.00 10.00 N ATOM 336 CA THR A 21 8.060 -3.426 -0.655 1.00 10.00 C ATOM 337 C THR A 21 8.410 -2.058 -1.249 1.00 10.00 C ATOM 338 O THR A 21 9.498 -1.861 -1.750 1.00 10.00 O ATOM 339 CB THR A 21 7.205 -4.241 -1.637 1.00 10.00 C ATOM 340 OG1 THR A 21 5.860 -3.782 -1.600 1.00 10.00 O ATOM 341 CG2 THR A 21 7.250 -5.720 -1.249 1.00 10.00 C ATOM 0 H THR A 21 6.239 -3.514 0.469 1.00 10.00 H new ATOM 0 HA THR A 21 9.003 -3.927 -0.437 1.00 10.00 H new ATOM 0 HB THR A 21 7.600 -4.117 -2.645 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.679 -3.236 -2.394 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.643 -6.298 -1.946 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.280 -6.074 -1.285 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.859 -5.843 -0.239 1.00 10.00 H new ATOM 349 N TRP A 22 7.503 -1.115 -1.187 1.00 10.00 N ATOM 350 CA TRP A 22 7.783 0.247 -1.736 1.00 10.00 C ATOM 351 C TRP A 22 9.046 0.812 -1.087 1.00 10.00 C ATOM 352 O TRP A 22 9.960 1.242 -1.759 1.00 10.00 O ATOM 353 CB TRP A 22 6.569 1.094 -1.352 1.00 10.00 C ATOM 354 CG TRP A 22 6.634 2.413 -2.054 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.069 2.687 -3.252 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.293 3.639 -1.622 1.00 10.00 C ATOM 357 NE1 TRP A 22 6.340 4.004 -3.583 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.091 4.631 -2.608 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.038 3.981 -0.479 1.00 10.00 C ATOM 360 CZ2 TRP A 22 7.610 5.919 -2.468 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.562 5.275 -0.333 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.349 6.241 -1.325 1.00 10.00 C ATOM 0 H TRP A 22 6.576 -1.231 -0.778 1.00 10.00 H new ATOM 0 HA TRP A 22 7.943 0.234 -2.814 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.650 0.573 -1.620 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.546 1.246 -0.273 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.500 1.992 -3.852 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.024 4.456 -4.441 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.208 3.243 0.291 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 7.442 6.660 -3.235 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.132 5.527 0.549 1.00 10.00 H new ATOM 0 HH2 TRP A 22 8.756 7.235 -1.207 1.00 10.00 H new ATOM 373 N LEU A 23 9.096 0.803 0.222 1.00 10.00 N ATOM 374 CA LEU A 23 10.300 1.331 0.940 1.00 10.00 C ATOM 375 C LEU A 23 11.551 0.533 0.548 1.00 10.00 C ATOM 376 O LEU A 23 12.613 1.094 0.354 1.00 10.00 O ATOM 377 CB LEU A 23 9.995 1.155 2.433 1.00 10.00 C ATOM 378 CG LEU A 23 9.564 2.499 3.029 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.046 2.647 2.917 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.972 2.557 4.503 1.00 10.00 C ATOM 0 H LEU A 23 8.353 0.452 0.827 1.00 10.00 H new ATOM 0 HA LEU A 23 10.498 2.373 0.688 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.206 0.415 2.569 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.876 0.780 2.953 1.00 10.00 H new ATOM 0 HG LEU A 23 10.049 3.308 2.483 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.741 3.604 3.342 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.753 2.606 1.868 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.560 1.837 3.462 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.666 3.513 4.928 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.487 1.746 5.047 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.054 2.453 4.585 1.00 10.00 H new ATOM 392 N LYS A 24 11.434 -0.770 0.419 1.00 10.00 N ATOM 393 CA LYS A 24 12.621 -1.594 0.028 1.00 10.00 C ATOM 394 C LYS A 24 13.003 -1.305 -1.431 1.00 10.00 C ATOM 395 O LYS A 24 14.169 -1.215 -1.770 1.00 10.00 O ATOM 396 CB LYS A 24 12.176 -3.052 0.190 1.00 10.00 C ATOM 397 CG LYS A 24 13.372 -3.911 0.616 1.00 10.00 C ATOM 398 CD LYS A 24 13.063 -4.598 1.949 1.00 10.00 C ATOM 399 CE LYS A 24 14.305 -5.351 2.438 1.00 10.00 C ATOM 400 NZ LYS A 24 13.866 -6.077 3.666 1.00 10.00 N ATOM 0 H LYS A 24 10.572 -1.294 0.567 1.00 10.00 H new ATOM 0 HA LYS A 24 13.496 -1.371 0.639 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.383 -3.120 0.935 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.765 -3.424 -0.749 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.587 -4.658 -0.148 1.00 10.00 H new ATOM 0 HG3 LYS A 24 14.262 -3.290 0.713 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.759 -3.858 2.689 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.229 -5.290 1.829 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.669 -6.044 1.680 1.00 10.00 H new ATOM 0 HE3 LYS A 24 15.121 -4.663 2.658 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 14.666 -6.615 4.056 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.532 -5.392 4.374 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.094 -6.731 3.425 1.00 10.00 H new ATOM 414 N ALA A 25 12.025 -1.154 -2.291 1.00 10.00 N ATOM 415 CA ALA A 25 12.317 -0.863 -3.729 1.00 10.00 C ATOM 416 C ALA A 25 12.817 0.580 -3.892 1.00 10.00 C ATOM 417 O ALA A 25 13.680 0.854 -4.703 1.00 10.00 O ATOM 418 CB ALA A 25 10.981 -1.053 -4.454 1.00 10.00 C ATOM 0 H ALA A 25 11.034 -1.220 -2.058 1.00 10.00 H new ATOM 0 HA ALA A 25 13.094 -1.514 -4.129 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.113 -0.857 -5.518 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.634 -2.077 -4.314 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.244 -0.361 -4.046 1.00 10.00 H new ATOM 424 N LYS A 26 12.277 1.502 -3.128 1.00 10.00 N ATOM 425 CA LYS A 26 12.716 2.929 -3.237 1.00 10.00 C ATOM 426 C LYS A 26 14.138 3.104 -2.683 1.00 10.00 C ATOM 427 O LYS A 26 14.911 3.893 -3.193 1.00 10.00 O ATOM 428 CB LYS A 26 11.712 3.728 -2.399 1.00 10.00 C ATOM 429 CG LYS A 26 11.585 5.145 -2.964 1.00 10.00 C ATOM 430 CD LYS A 26 11.908 6.167 -1.870 1.00 10.00 C ATOM 431 CE LYS A 26 11.331 7.534 -2.258 1.00 10.00 C ATOM 432 NZ LYS A 26 12.361 8.160 -3.138 1.00 10.00 N ATOM 0 H LYS A 26 11.551 1.326 -2.434 1.00 10.00 H new ATOM 0 HA LYS A 26 12.740 3.265 -4.274 1.00 10.00 H new ATOM 0 HB2 LYS A 26 10.741 3.234 -2.408 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.040 3.768 -1.360 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.264 5.273 -3.807 1.00 10.00 H new ATOM 0 HG3 LYS A 26 10.575 5.308 -3.341 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.489 5.841 -0.918 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.987 6.241 -1.735 1.00 10.00 H new ATOM 0 HE2 LYS A 26 10.380 7.426 -2.780 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.142 8.146 -1.376 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.034 9.099 -3.442 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.253 8.258 -2.613 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 12.515 7.560 -3.973 1.00 10.00 H new