USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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 180:sc= 0.0265 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0522) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.140 0.266 -0.672 1.00 10.00 N ATOM 236 CA VAL A 15 -1.158 1.319 -0.257 1.00 10.00 C ATOM 237 C VAL A 15 -0.408 0.868 1.006 1.00 10.00 C ATOM 238 O VAL A 15 0.753 1.179 1.192 1.00 10.00 O ATOM 239 CB VAL A 15 -2.006 2.570 0.025 1.00 10.00 C ATOM 240 CG1 VAL A 15 -1.126 3.681 0.604 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.643 3.064 -1.280 1.00 10.00 C ATOM 0 HA VAL A 15 -0.404 1.510 -1.021 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.785 2.314 0.743 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.736 4.563 0.800 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.673 3.339 1.534 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.342 3.934 -0.110 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.244 3.951 -1.079 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.860 3.311 -1.996 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.279 2.281 -1.694 1.00 10.00 H new ATOM 251 N LEU A 16 -1.065 0.134 1.871 1.00 10.00 N ATOM 252 CA LEU A 16 -0.395 -0.345 3.119 1.00 10.00 C ATOM 253 C LEU A 16 0.538 -1.521 2.799 1.00 10.00 C ATOM 254 O LEU A 16 1.646 -1.593 3.296 1.00 10.00 O ATOM 255 CB LEU A 16 -1.536 -0.791 4.039 1.00 10.00 C ATOM 256 CG LEU A 16 -1.020 -0.922 5.474 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.877 0.468 6.097 1.00 10.00 C ATOM 258 CD2 LEU A 16 -2.012 -1.748 6.296 1.00 10.00 C ATOM 0 H LEU A 16 -2.038 -0.154 1.766 1.00 10.00 H new ATOM 0 HA LEU A 16 0.218 0.428 3.583 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.351 -0.068 4.000 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.939 -1.745 3.699 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.049 -1.417 5.467 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.510 0.373 7.119 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.172 1.058 5.511 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.847 0.965 6.105 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.647 -1.843 7.319 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.982 -1.251 6.302 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.114 -2.739 5.854 1.00 10.00 H new ATOM 270 N SER A 17 0.100 -2.437 1.969 1.00 10.00 N ATOM 271 CA SER A 17 0.964 -3.605 1.610 1.00 10.00 C ATOM 272 C SER A 17 2.142 -3.143 0.745 1.00 10.00 C ATOM 273 O SER A 17 3.262 -3.587 0.920 1.00 10.00 O ATOM 274 CB SER A 17 0.062 -4.557 0.821 1.00 10.00 C ATOM 275 OG SER A 17 -0.135 -5.746 1.574 1.00 10.00 O ATOM 0 H SER A 17 -0.818 -2.426 1.525 1.00 10.00 H new ATOM 0 HA SER A 17 1.382 -4.088 2.493 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.896 -4.081 0.614 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.516 -4.793 -0.142 1.00 10.00 H new ATOM 0 HG SER A 17 -0.714 -6.358 1.073 1.00 10.00 H new ATOM 281 N ASP A 18 1.896 -2.248 -0.183 1.00 10.00 N ATOM 282 CA ASP A 18 3.000 -1.747 -1.059 1.00 10.00 C ATOM 283 C ASP A 18 4.034 -0.983 -0.228 1.00 10.00 C ATOM 284 O ASP A 18 5.205 -0.991 -0.542 1.00 10.00 O ATOM 285 CB ASP A 18 2.332 -0.813 -2.069 1.00 10.00 C ATOM 286 CG ASP A 18 3.381 -0.279 -3.047 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.638 -0.951 -4.033 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.913 0.790 -2.792 1.00 10.00 O ATOM 0 H ASP A 18 0.978 -1.844 -0.370 1.00 10.00 H new ATOM 0 HA ASP A 18 3.527 -2.564 -1.552 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.552 -1.347 -2.612 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.849 0.015 -1.550 1.00 10.00 H new ATOM 293 N PHE A 19 3.613 -0.326 0.832 1.00 10.00 N ATOM 294 CA PHE A 19 4.581 0.432 1.688 1.00 10.00 C ATOM 295 C PHE A 19 5.769 -0.466 2.056 1.00 10.00 C ATOM 296 O PHE A 19 6.914 -0.057 1.987 1.00 10.00 O ATOM 297 CB PHE A 19 3.792 0.817 2.944 1.00 10.00 C ATOM 298 CG PHE A 19 4.006 2.281 3.249 1.00 10.00 C ATOM 299 CD1 PHE A 19 5.220 2.710 3.799 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.990 3.208 2.983 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.419 4.067 4.083 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.190 4.565 3.267 1.00 10.00 C ATOM 303 CZ PHE A 19 4.404 4.993 3.816 1.00 10.00 C ATOM 0 H PHE A 19 2.641 -0.284 1.139 1.00 10.00 H new ATOM 0 HA PHE A 19 4.984 1.308 1.179 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.731 0.618 2.794 1.00 10.00 H new ATOM 0 HB3 PHE A 19 4.114 0.208 3.789 1.00 10.00 H new ATOM 0 HD1 PHE A 19 6.003 1.995 4.004 1.00 10.00 H new ATOM 0 HD2 PHE A 19 2.053 2.877 2.559 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.355 4.399 4.508 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.408 5.281 3.062 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.558 6.040 4.034 1.00 10.00 H new ATOM 313 N LYS A 20 5.496 -1.694 2.427 1.00 10.00 N ATOM 314 CA LYS A 20 6.599 -2.640 2.787 1.00 10.00 C ATOM 315 C LYS A 20 7.494 -2.890 1.564 1.00 10.00 C ATOM 316 O LYS A 20 8.707 -2.857 1.657 1.00 10.00 O ATOM 317 CB LYS A 20 5.892 -3.932 3.213 1.00 10.00 C ATOM 318 CG LYS A 20 6.920 -4.923 3.767 1.00 10.00 C ATOM 319 CD LYS A 20 6.258 -6.290 3.961 1.00 10.00 C ATOM 320 CE LYS A 20 5.847 -6.459 5.428 1.00 10.00 C ATOM 321 NZ LYS A 20 5.185 -7.794 5.498 1.00 10.00 N ATOM 0 H LYS A 20 4.555 -2.082 2.496 1.00 10.00 H new ATOM 0 HA LYS A 20 7.240 -2.251 3.578 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.139 -3.713 3.970 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.371 -4.371 2.362 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.763 -5.009 3.082 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.316 -4.561 4.716 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.384 -6.377 3.316 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.947 -7.083 3.672 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.714 -6.414 6.087 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.168 -5.666 5.740 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.877 -7.978 6.474 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.359 -7.805 4.866 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.857 -8.531 5.202 1.00 10.00 H new ATOM 335 N THR A 21 6.902 -3.134 0.418 1.00 10.00 N ATOM 336 CA THR A 21 7.712 -3.381 -0.817 1.00 10.00 C ATOM 337 C THR A 21 8.400 -2.087 -1.267 1.00 10.00 C ATOM 338 O THR A 21 9.529 -2.108 -1.716 1.00 10.00 O ATOM 339 CB THR A 21 6.710 -3.853 -1.881 1.00 10.00 C ATOM 340 OG1 THR A 21 5.748 -4.719 -1.287 1.00 10.00 O ATOM 341 CG2 THR A 21 7.452 -4.600 -2.993 1.00 10.00 C ATOM 0 H THR A 21 5.891 -3.173 0.285 1.00 10.00 H new ATOM 0 HA THR A 21 8.496 -4.119 -0.647 1.00 10.00 H new ATOM 0 HB THR A 21 6.202 -2.986 -2.303 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.110 -5.016 -1.969 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.738 -4.934 -3.746 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.182 -3.935 -3.454 1.00 10.00 H new ATOM 0 HG23 THR A 21 7.965 -5.464 -2.571 1.00 10.00 H new ATOM 349 N TRP A 22 7.729 -0.965 -1.143 1.00 10.00 N ATOM 350 CA TRP A 22 8.342 0.338 -1.552 1.00 10.00 C ATOM 351 C TRP A 22 9.691 0.516 -0.851 1.00 10.00 C ATOM 352 O TRP A 22 10.694 0.802 -1.475 1.00 10.00 O ATOM 353 CB TRP A 22 7.354 1.410 -1.082 1.00 10.00 C ATOM 354 CG TRP A 22 7.585 2.675 -1.844 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.881 3.070 -2.930 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.574 3.714 -1.596 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.378 4.287 -3.365 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.422 4.725 -2.574 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.579 3.875 -0.625 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.238 5.856 -2.588 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.403 5.013 -0.638 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.232 6.001 -1.618 1.00 10.00 C ATOM 0 H TRP A 22 6.780 -0.897 -0.775 1.00 10.00 H new ATOM 0 HA TRP A 22 8.521 0.394 -2.626 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.331 1.066 -1.231 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.478 1.589 -0.014 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.066 2.526 -3.383 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.017 4.798 -4.171 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.718 3.120 0.135 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.102 6.615 -3.344 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.172 5.127 0.111 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.869 6.873 -1.623 1.00 10.00 H new ATOM 373 N LEU A 23 9.712 0.332 0.446 1.00 10.00 N ATOM 374 CA LEU A 23 10.990 0.470 1.213 1.00 10.00 C ATOM 375 C LEU A 23 11.973 -0.635 0.802 1.00 10.00 C ATOM 376 O LEU A 23 13.159 -0.400 0.664 1.00 10.00 O ATOM 377 CB LEU A 23 10.597 0.319 2.687 1.00 10.00 C ATOM 378 CG LEU A 23 10.486 1.702 3.336 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.101 2.290 3.058 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.690 1.573 4.847 1.00 10.00 C ATOM 0 H LEU A 23 8.896 0.091 1.009 1.00 10.00 H new ATOM 0 HA LEU A 23 11.482 1.424 1.023 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.647 -0.209 2.768 1.00 10.00 H new ATOM 0 HB3 LEU A 23 11.340 -0.281 3.212 1.00 10.00 H new ATOM 0 HG LEU A 23 11.249 2.360 2.919 1.00 10.00 H new ATOM 0 HD11 LEU A 23 9.024 3.274 3.521 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.954 2.382 1.982 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.337 1.633 3.473 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.611 2.557 5.310 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.927 0.914 5.262 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.677 1.156 5.047 1.00 10.00 H new ATOM 392 N LYS A 24 11.484 -1.837 0.597 1.00 10.00 N ATOM 393 CA LYS A 24 12.383 -2.958 0.183 1.00 10.00 C ATOM 394 C LYS A 24 12.977 -2.669 -1.203 1.00 10.00 C ATOM 395 O LYS A 24 14.147 -2.894 -1.444 1.00 10.00 O ATOM 396 CB LYS A 24 11.483 -4.196 0.136 1.00 10.00 C ATOM 397 CG LYS A 24 12.343 -5.458 0.217 1.00 10.00 C ATOM 398 CD LYS A 24 11.515 -6.671 -0.218 1.00 10.00 C ATOM 399 CE LYS A 24 11.997 -7.920 0.528 1.00 10.00 C ATOM 400 NZ LYS A 24 13.298 -8.281 -0.109 1.00 10.00 N ATOM 0 H LYS A 24 10.501 -2.088 0.699 1.00 10.00 H new ATOM 0 HA LYS A 24 13.220 -3.093 0.868 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.773 -4.174 0.963 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.900 -4.199 -0.785 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.220 -5.355 -0.422 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.706 -5.599 1.235 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.459 -6.496 -0.010 1.00 10.00 H new ATOM 0 HD3 LYS A 24 11.608 -6.820 -1.294 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.122 -7.719 1.592 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.277 -8.733 0.440 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 13.628 -9.192 0.269 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.171 -8.359 -1.138 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.002 -7.544 0.098 1.00 10.00 H new ATOM 414 N ALA A 25 12.173 -2.164 -2.109 1.00 10.00 N ATOM 415 CA ALA A 25 12.677 -1.845 -3.481 1.00 10.00 C ATOM 416 C ALA A 25 13.729 -0.729 -3.420 1.00 10.00 C ATOM 417 O ALA A 25 14.688 -0.733 -4.166 1.00 10.00 O ATOM 418 CB ALA A 25 11.446 -1.378 -4.262 1.00 10.00 C ATOM 0 H ALA A 25 11.186 -1.959 -1.955 1.00 10.00 H new ATOM 0 HA ALA A 25 13.155 -2.705 -3.950 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.736 -1.125 -5.282 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.704 -2.176 -4.283 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.020 -0.500 -3.778 1.00 10.00 H new ATOM 424 N LYS A 26 13.557 0.222 -2.530 1.00 10.00 N ATOM 425 CA LYS A 26 14.552 1.336 -2.414 1.00 10.00 C ATOM 426 C LYS A 26 15.872 0.819 -1.823 1.00 10.00 C ATOM 427 O LYS A 26 16.933 1.337 -2.115 1.00 10.00 O ATOM 428 CB LYS A 26 13.906 2.358 -1.472 1.00 10.00 C ATOM 429 CG LYS A 26 13.133 3.398 -2.291 1.00 10.00 C ATOM 430 CD LYS A 26 13.681 4.799 -1.995 1.00 10.00 C ATOM 431 CE LYS A 26 14.762 5.158 -3.021 1.00 10.00 C ATOM 432 NZ LYS A 26 14.788 6.649 -3.057 1.00 10.00 N ATOM 0 H LYS A 26 12.772 0.274 -1.881 1.00 10.00 H new ATOM 0 HA LYS A 26 14.790 1.771 -3.385 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.233 1.854 -0.779 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.672 2.849 -0.872 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.224 3.178 -3.355 1.00 10.00 H new ATOM 0 HG3 LYS A 26 12.072 3.353 -2.046 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.874 5.531 -2.031 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.096 4.832 -0.988 1.00 10.00 H new ATOM 0 HE2 LYS A 26 15.731 4.754 -2.729 1.00 10.00 H new ATOM 0 HE3 LYS A 26 14.527 4.745 -4.002 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.506 6.967 -3.739 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.855 7.006 -3.345 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 15.022 7.015 -2.112 1.00 10.00 H new