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= -0.0357 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0212 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 -2.226 -0.398 -2.702 1.00 10.00 N ATOM 236 CA VAL A 15 -0.989 0.429 -2.540 1.00 10.00 C ATOM 237 C VAL A 15 -0.256 0.028 -1.248 1.00 10.00 C ATOM 238 O VAL A 15 0.954 0.102 -1.167 1.00 10.00 O ATOM 239 CB VAL A 15 -1.476 1.883 -2.456 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.273 2.830 -2.431 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.350 2.210 -3.674 1.00 10.00 C ATOM 0 HA VAL A 15 -0.290 0.289 -3.364 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.060 2.009 -1.544 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.623 3.861 -2.371 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.348 2.607 -1.563 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.313 2.698 -3.340 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.693 3.243 -3.609 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.768 2.077 -4.586 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.211 1.542 -3.693 1.00 10.00 H new ATOM 251 N LEU A 16 -0.988 -0.395 -0.240 1.00 10.00 N ATOM 252 CA LEU A 16 -0.348 -0.803 1.053 1.00 10.00 C ATOM 253 C LEU A 16 0.656 -1.940 0.825 1.00 10.00 C ATOM 254 O LEU A 16 1.757 -1.911 1.341 1.00 10.00 O ATOM 255 CB LEU A 16 -1.502 -1.284 1.946 1.00 10.00 C ATOM 256 CG LEU A 16 -1.347 -0.717 3.364 1.00 10.00 C ATOM 257 CD1 LEU A 16 0.025 -1.096 3.929 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.482 0.808 3.328 1.00 10.00 C ATOM 0 H LEU A 16 -2.005 -0.475 -0.259 1.00 10.00 H new ATOM 0 HA LEU A 16 0.203 0.021 1.506 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.455 -0.968 1.522 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.514 -2.373 1.981 1.00 10.00 H new ATOM 0 HG LEU A 16 -2.126 -1.135 4.002 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.129 -0.691 4.935 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.117 -2.182 3.964 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.807 -0.686 3.290 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.371 1.207 4.336 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.708 1.227 2.685 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.463 1.077 2.937 1.00 10.00 H new ATOM 270 N SER A 17 0.287 -2.939 0.055 1.00 10.00 N ATOM 271 CA SER A 17 1.231 -4.074 -0.204 1.00 10.00 C ATOM 272 C SER A 17 2.489 -3.557 -0.913 1.00 10.00 C ATOM 273 O SER A 17 3.594 -3.957 -0.597 1.00 10.00 O ATOM 274 CB SER A 17 0.463 -5.059 -1.093 1.00 10.00 C ATOM 275 OG SER A 17 0.086 -4.420 -2.305 1.00 10.00 O ATOM 0 H SER A 17 -0.621 -3.017 -0.402 1.00 10.00 H new ATOM 0 HA SER A 17 1.560 -4.553 0.718 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.083 -5.929 -1.308 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.423 -5.420 -0.571 1.00 10.00 H new ATOM 0 HG SER A 17 -0.403 -5.054 -2.871 1.00 10.00 H new ATOM 281 N ASP A 18 2.330 -2.656 -1.855 1.00 10.00 N ATOM 282 CA ASP A 18 3.521 -2.097 -2.565 1.00 10.00 C ATOM 283 C ASP A 18 4.297 -1.179 -1.613 1.00 10.00 C ATOM 284 O ASP A 18 5.513 -1.194 -1.584 1.00 10.00 O ATOM 285 CB ASP A 18 2.959 -1.308 -3.753 1.00 10.00 C ATOM 286 CG ASP A 18 4.081 -0.507 -4.424 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.031 -1.122 -4.883 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.971 0.707 -4.467 1.00 10.00 O ATOM 0 H ASP A 18 1.430 -2.286 -2.160 1.00 10.00 H new ATOM 0 HA ASP A 18 4.210 -2.872 -2.901 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.507 -1.990 -4.473 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.172 -0.634 -3.414 1.00 10.00 H new ATOM 293 N PHE A 19 3.600 -0.397 -0.820 1.00 10.00 N ATOM 294 CA PHE A 19 4.294 0.505 0.152 1.00 10.00 C ATOM 295 C PHE A 19 5.201 -0.327 1.063 1.00 10.00 C ATOM 296 O PHE A 19 6.293 0.081 1.408 1.00 10.00 O ATOM 297 CB PHE A 19 3.178 1.163 0.970 1.00 10.00 C ATOM 298 CG PHE A 19 3.378 2.660 0.984 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.343 3.230 1.824 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.598 3.479 0.158 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.528 4.617 1.838 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.785 4.866 0.171 1.00 10.00 C ATOM 303 CZ PHE A 19 3.749 5.436 1.011 1.00 10.00 C ATOM 0 H PHE A 19 2.581 -0.346 -0.805 1.00 10.00 H new ATOM 0 HA PHE A 19 4.916 1.249 -0.346 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.206 0.919 0.541 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.183 0.775 1.989 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.945 2.599 2.461 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.852 3.040 -0.489 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.272 5.056 2.487 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.185 5.497 -0.468 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.892 6.506 1.021 1.00 10.00 H new ATOM 313 N LYS A 20 4.754 -1.505 1.434 1.00 10.00 N ATOM 314 CA LYS A 20 5.582 -2.395 2.303 1.00 10.00 C ATOM 315 C LYS A 20 6.929 -2.674 1.618 1.00 10.00 C ATOM 316 O LYS A 20 7.977 -2.591 2.234 1.00 10.00 O ATOM 317 CB LYS A 20 4.762 -3.683 2.439 1.00 10.00 C ATOM 318 CG LYS A 20 5.466 -4.655 3.391 1.00 10.00 C ATOM 319 CD LYS A 20 4.874 -6.057 3.220 1.00 10.00 C ATOM 320 CE LYS A 20 5.532 -6.752 2.021 1.00 10.00 C ATOM 321 NZ LYS A 20 4.628 -7.887 1.679 1.00 10.00 N ATOM 0 H LYS A 20 3.846 -1.887 1.169 1.00 10.00 H new ATOM 0 HA LYS A 20 5.802 -1.954 3.275 1.00 10.00 H new ATOM 0 HB2 LYS A 20 3.765 -3.451 2.815 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.634 -4.147 1.461 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.536 -4.673 3.184 1.00 10.00 H new ATOM 0 HG3 LYS A 20 5.347 -4.322 4.422 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.034 -6.643 4.125 1.00 10.00 H new ATOM 0 HD3 LYS A 20 3.797 -5.992 3.069 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.639 -6.067 1.180 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.531 -7.107 2.272 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.016 -8.407 0.867 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.550 -8.527 2.495 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.686 -7.519 1.436 1.00 10.00 H new ATOM 335 N THR A 21 6.906 -2.989 0.342 1.00 10.00 N ATOM 336 CA THR A 21 8.185 -3.258 -0.388 1.00 10.00 C ATOM 337 C THR A 21 8.967 -1.952 -0.562 1.00 10.00 C ATOM 338 O THR A 21 10.181 -1.941 -0.510 1.00 10.00 O ATOM 339 CB THR A 21 7.776 -3.828 -1.755 1.00 10.00 C ATOM 340 OG1 THR A 21 6.630 -4.659 -1.610 1.00 10.00 O ATOM 341 CG2 THR A 21 8.933 -4.648 -2.331 1.00 10.00 C ATOM 0 H THR A 21 6.060 -3.071 -0.222 1.00 10.00 H new ATOM 0 HA THR A 21 8.826 -3.953 0.154 1.00 10.00 H new ATOM 0 HB THR A 21 7.538 -3.006 -2.430 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.373 -5.018 -2.485 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.644 -5.053 -3.301 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.808 -4.009 -2.450 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.172 -5.467 -1.652 1.00 10.00 H new ATOM 349 N TRP A 22 8.275 -0.849 -0.754 1.00 10.00 N ATOM 350 CA TRP A 22 8.970 0.467 -0.913 1.00 10.00 C ATOM 351 C TRP A 22 9.880 0.713 0.292 1.00 10.00 C ATOM 352 O TRP A 22 11.046 1.034 0.150 1.00 10.00 O ATOM 353 CB TRP A 22 7.846 1.507 -0.950 1.00 10.00 C ATOM 354 CG TRP A 22 8.300 2.709 -1.713 1.00 10.00 C ATOM 355 CD1 TRP A 22 8.207 2.861 -3.053 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.915 3.928 -1.203 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.726 4.095 -3.399 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.176 4.790 -2.293 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.269 4.364 0.087 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.766 6.042 -2.111 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.863 5.622 0.274 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.111 6.459 -0.823 1.00 10.00 C ATOM 0 H TRP A 22 7.257 -0.807 -0.807 1.00 10.00 H new ATOM 0 HA TRP A 22 9.591 0.508 -1.808 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.958 1.081 -1.417 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.567 1.792 0.064 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.795 2.137 -3.741 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.771 4.449 -4.354 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.083 3.727 0.939 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.954 6.683 -2.959 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.130 5.947 1.269 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.569 7.426 -0.672 1.00 10.00 H new ATOM 373 N LEU A 23 9.349 0.548 1.479 1.00 10.00 N ATOM 374 CA LEU A 23 10.168 0.750 2.715 1.00 10.00 C ATOM 375 C LEU A 23 11.239 -0.345 2.820 1.00 10.00 C ATOM 376 O LEU A 23 12.347 -0.097 3.256 1.00 10.00 O ATOM 377 CB LEU A 23 9.174 0.650 3.878 1.00 10.00 C ATOM 378 CG LEU A 23 8.678 2.051 4.256 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.580 2.489 3.285 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.114 2.024 5.679 1.00 10.00 C ATOM 0 H LEU A 23 8.379 0.281 1.646 1.00 10.00 H new ATOM 0 HA LEU A 23 10.690 1.707 2.714 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.331 0.019 3.595 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.651 0.178 4.737 1.00 10.00 H new ATOM 0 HG LEU A 23 9.509 2.754 4.203 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.230 3.485 3.557 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.978 2.509 2.270 1.00 10.00 H new ATOM 0 HD13 LEU A 23 6.748 1.786 3.335 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.761 3.019 5.949 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.284 1.319 5.728 1.00 10.00 H new ATOM 0 HD23 LEU A 23 8.895 1.715 6.374 1.00 10.00 H new ATOM 392 N LYS A 24 10.917 -1.553 2.412 1.00 10.00 N ATOM 393 CA LYS A 24 11.918 -2.665 2.473 1.00 10.00 C ATOM 394 C LYS A 24 13.094 -2.361 1.534 1.00 10.00 C ATOM 395 O LYS A 24 14.246 -2.531 1.892 1.00 10.00 O ATOM 396 CB LYS A 24 11.164 -3.916 2.004 1.00 10.00 C ATOM 397 CG LYS A 24 11.284 -5.019 3.060 1.00 10.00 C ATOM 398 CD LYS A 24 12.574 -5.811 2.832 1.00 10.00 C ATOM 399 CE LYS A 24 12.309 -6.955 1.847 1.00 10.00 C ATOM 400 NZ LYS A 24 13.641 -7.291 1.269 1.00 10.00 N ATOM 0 H LYS A 24 10.004 -1.815 2.040 1.00 10.00 H new ATOM 0 HA LYS A 24 12.330 -2.796 3.474 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.115 -3.677 1.832 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.571 -4.263 1.054 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.286 -4.582 4.058 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.422 -5.684 3.005 1.00 10.00 H new ATOM 0 HD2 LYS A 24 13.351 -5.154 2.441 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.940 -6.210 3.778 1.00 10.00 H new ATOM 0 HE2 LYS A 24 11.871 -7.816 2.352 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.608 -6.651 1.070 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 13.537 -8.067 0.585 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 14.031 -6.456 0.788 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.286 -7.585 2.030 1.00 10.00 H new ATOM 414 N ALA A 25 12.804 -1.903 0.339 1.00 10.00 N ATOM 415 CA ALA A 25 13.892 -1.569 -0.633 1.00 10.00 C ATOM 416 C ALA A 25 14.725 -0.389 -0.112 1.00 10.00 C ATOM 417 O ALA A 25 15.921 -0.330 -0.318 1.00 10.00 O ATOM 418 CB ALA A 25 13.170 -1.186 -1.928 1.00 10.00 C ATOM 0 H ALA A 25 11.857 -1.746 -0.005 1.00 10.00 H new ATOM 0 HA ALA A 25 14.579 -2.402 -0.783 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.904 -0.927 -2.691 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.570 -2.028 -2.273 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.521 -0.330 -1.743 1.00 10.00 H new ATOM 424 N LYS A 26 14.099 0.543 0.571 1.00 10.00 N ATOM 425 CA LYS A 26 14.853 1.713 1.118 1.00 10.00 C ATOM 426 C LYS A 26 15.797 1.256 2.241 1.00 10.00 C ATOM 427 O LYS A 26 16.852 1.827 2.443 1.00 10.00 O ATOM 428 CB LYS A 26 13.781 2.661 1.666 1.00 10.00 C ATOM 429 CG LYS A 26 14.327 4.091 1.698 1.00 10.00 C ATOM 430 CD LYS A 26 13.161 5.084 1.727 1.00 10.00 C ATOM 431 CE LYS A 26 13.513 6.321 0.892 1.00 10.00 C ATOM 432 NZ LYS A 26 13.461 7.468 1.845 1.00 10.00 N ATOM 0 H LYS A 26 13.099 0.542 0.772 1.00 10.00 H new ATOM 0 HA LYS A 26 15.471 2.196 0.361 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.888 2.616 1.042 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.486 2.351 2.668 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.959 4.231 2.575 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.951 4.273 0.823 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.260 4.613 1.334 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.946 5.377 2.755 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.503 6.225 0.445 1.00 10.00 H new ATOM 0 HE3 LYS A 26 12.806 6.457 0.074 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 13.692 8.348 1.342 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.506 7.540 2.249 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.150 7.316 2.609 1.00 10.00 H new