USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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 10:sc= -0.537 USER MOD Single : A 24 LYS NZ :NH3+ -144:sc= -0.151 (180deg=-1.59!) USER MOD Single : A 26 LYS NZ :NH3+ -96:sc= -0.0636 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.049 -0.514 -0.389 1.00 10.00 N ATOM 236 CA VAL A 15 -0.951 0.435 -0.013 1.00 10.00 C ATOM 237 C VAL A 15 -0.249 -0.063 1.258 1.00 10.00 C ATOM 238 O VAL A 15 0.955 0.050 1.395 1.00 10.00 O ATOM 239 CB VAL A 15 -1.643 1.782 0.236 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.633 2.789 0.797 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.210 2.320 -1.082 1.00 10.00 C ATOM 0 HA VAL A 15 -0.190 0.519 -0.789 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.451 1.639 0.953 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.130 3.743 0.972 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.228 2.413 1.737 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.178 2.928 0.082 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.701 3.277 -0.903 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.400 2.456 -1.798 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.933 1.610 -1.484 1.00 10.00 H new ATOM 251 N LEU A 16 -0.995 -0.625 2.183 1.00 10.00 N ATOM 252 CA LEU A 16 -0.376 -1.148 3.440 1.00 10.00 C ATOM 253 C LEU A 16 0.593 -2.291 3.102 1.00 10.00 C ATOM 254 O LEU A 16 1.675 -2.381 3.650 1.00 10.00 O ATOM 255 CB LEU A 16 -1.548 -1.660 4.282 1.00 10.00 C ATOM 256 CG LEU A 16 -1.063 -1.988 5.698 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.855 -1.165 6.716 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.274 -3.479 5.978 1.00 10.00 C ATOM 0 H LEU A 16 -2.006 -0.743 2.119 1.00 10.00 H new ATOM 0 HA LEU A 16 0.196 -0.388 3.972 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.335 -0.907 4.322 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.979 -2.548 3.820 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.003 -1.747 5.781 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.508 -1.400 7.722 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.707 -0.103 6.520 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.915 -1.405 6.632 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.929 -3.712 6.985 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.334 -3.719 5.893 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.709 -4.068 5.255 1.00 10.00 H new ATOM 270 N SER A 17 0.214 -3.154 2.189 1.00 10.00 N ATOM 271 CA SER A 17 1.113 -4.283 1.796 1.00 10.00 C ATOM 272 C SER A 17 2.235 -3.758 0.891 1.00 10.00 C ATOM 273 O SER A 17 3.378 -4.161 1.009 1.00 10.00 O ATOM 274 CB SER A 17 0.219 -5.264 1.030 1.00 10.00 C ATOM 275 OG SER A 17 0.906 -6.499 0.859 1.00 10.00 O ATOM 0 H SER A 17 -0.680 -3.124 1.699 1.00 10.00 H new ATOM 0 HA SER A 17 1.584 -4.758 2.656 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.711 -5.426 1.574 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.048 -4.847 0.059 1.00 10.00 H new ATOM 0 HG SER A 17 0.334 -7.127 0.371 1.00 10.00 H new ATOM 281 N ASP A 18 1.913 -2.855 -0.006 1.00 10.00 N ATOM 282 CA ASP A 18 2.953 -2.291 -0.921 1.00 10.00 C ATOM 283 C ASP A 18 3.952 -1.434 -0.136 1.00 10.00 C ATOM 284 O ASP A 18 5.101 -1.343 -0.502 1.00 10.00 O ATOM 285 CB ASP A 18 2.186 -1.432 -1.931 1.00 10.00 C ATOM 286 CG ASP A 18 3.065 -1.180 -3.160 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.342 -2.133 -3.871 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.442 -0.039 -3.370 1.00 10.00 O ATOM 0 H ASP A 18 0.972 -2.485 -0.143 1.00 10.00 H new ATOM 0 HA ASP A 18 3.528 -3.076 -1.412 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.265 -1.935 -2.226 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.900 -0.484 -1.475 1.00 10.00 H new ATOM 293 N PHE A 19 3.527 -0.814 0.941 1.00 10.00 N ATOM 294 CA PHE A 19 4.465 0.028 1.752 1.00 10.00 C ATOM 295 C PHE A 19 5.756 -0.751 2.048 1.00 10.00 C ATOM 296 O PHE A 19 6.842 -0.206 2.006 1.00 10.00 O ATOM 297 CB PHE A 19 3.713 0.323 3.054 1.00 10.00 C ATOM 298 CG PHE A 19 3.714 1.810 3.320 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.804 2.641 2.655 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.623 2.358 4.233 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.803 4.019 2.903 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.623 3.735 4.481 1.00 10.00 C ATOM 303 CZ PHE A 19 3.712 4.566 3.816 1.00 10.00 C ATOM 0 H PHE A 19 2.571 -0.855 1.293 1.00 10.00 H new ATOM 0 HA PHE A 19 4.753 0.941 1.230 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.688 -0.042 2.984 1.00 10.00 H new ATOM 0 HB3 PHE A 19 4.183 -0.204 3.884 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.103 2.219 1.951 1.00 10.00 H new ATOM 0 HD2 PHE A 19 5.325 1.717 4.746 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.101 4.660 2.390 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.325 4.157 5.185 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.711 5.629 4.008 1.00 10.00 H new ATOM 313 N LYS A 20 5.637 -2.024 2.339 1.00 10.00 N ATOM 314 CA LYS A 20 6.850 -2.850 2.633 1.00 10.00 C ATOM 315 C LYS A 20 7.720 -2.992 1.376 1.00 10.00 C ATOM 316 O LYS A 20 8.925 -2.829 1.430 1.00 10.00 O ATOM 317 CB LYS A 20 6.309 -4.215 3.072 1.00 10.00 C ATOM 318 CG LYS A 20 7.467 -5.097 3.554 1.00 10.00 C ATOM 319 CD LYS A 20 7.200 -5.561 4.989 1.00 10.00 C ATOM 320 CE LYS A 20 6.442 -6.892 4.967 1.00 10.00 C ATOM 321 NZ LYS A 20 5.799 -6.999 6.309 1.00 10.00 N ATOM 0 H LYS A 20 4.751 -2.527 2.386 1.00 10.00 H new ATOM 0 HA LYS A 20 7.478 -2.396 3.400 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.578 -4.088 3.871 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.793 -4.697 2.242 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.577 -5.960 2.897 1.00 10.00 H new ATOM 0 HG3 LYS A 20 8.403 -4.541 3.510 1.00 10.00 H new ATOM 0 HD2 LYS A 20 8.142 -5.676 5.526 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.619 -4.809 5.523 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.697 -6.908 4.171 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.119 -7.727 4.787 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.262 -7.888 6.367 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 6.532 -6.989 7.047 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.155 -6.195 6.450 1.00 10.00 H new ATOM 335 N THR A 21 7.121 -3.290 0.248 1.00 10.00 N ATOM 336 CA THR A 21 7.918 -3.438 -1.012 1.00 10.00 C ATOM 337 C THR A 21 8.327 -2.061 -1.546 1.00 10.00 C ATOM 338 O THR A 21 9.452 -1.866 -1.966 1.00 10.00 O ATOM 339 CB THR A 21 6.992 -4.157 -2.006 1.00 10.00 C ATOM 340 OG1 THR A 21 5.693 -3.577 -1.958 1.00 10.00 O ATOM 341 CG2 THR A 21 6.903 -5.641 -1.642 1.00 10.00 C ATOM 0 H THR A 21 6.117 -3.437 0.145 1.00 10.00 H new ATOM 0 HA THR A 21 8.838 -3.999 -0.849 1.00 10.00 H new ATOM 0 HB THR A 21 7.396 -4.054 -3.013 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.722 -2.753 -1.429 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.246 -6.150 -2.347 1.00 10.00 H new ATOM 0 HG22 THR A 21 7.897 -6.087 -1.685 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.503 -5.745 -0.634 1.00 10.00 H new ATOM 349 N TRP A 22 7.426 -1.109 -1.522 1.00 10.00 N ATOM 350 CA TRP A 22 7.752 0.267 -2.015 1.00 10.00 C ATOM 351 C TRP A 22 8.992 0.800 -1.291 1.00 10.00 C ATOM 352 O TRP A 22 9.957 1.204 -1.911 1.00 10.00 O ATOM 353 CB TRP A 22 6.525 1.112 -1.663 1.00 10.00 C ATOM 354 CG TRP A 22 6.555 2.389 -2.441 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.034 2.561 -3.678 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.124 3.673 -2.055 1.00 10.00 C ATOM 357 NE1 TRP A 22 6.250 3.868 -4.076 1.00 10.00 N ATOM 358 CE2 TRP A 22 6.919 4.593 -3.109 1.00 10.00 C ATOM 359 CE3 TRP A 22 7.794 4.123 -0.903 1.00 10.00 C ATOM 360 CZ2 TRP A 22 7.361 5.914 -3.024 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.241 5.451 -0.813 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.025 6.344 -1.872 1.00 10.00 C ATOM 0 H TRP A 22 6.472 -1.227 -1.180 1.00 10.00 H new ATOM 0 HA TRP A 22 7.969 0.287 -3.083 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.613 0.559 -1.888 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.513 1.326 -0.594 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.532 1.802 -4.259 1.00 10.00 H new ATOM 0 HE1 TRP A 22 5.952 4.250 -4.974 1.00 10.00 H new ATOM 0 HE3 TRP A 22 7.966 3.442 -0.082 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 7.191 6.598 -3.842 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.754 5.786 0.076 1.00 10.00 H new ATOM 0 HH2 TRP A 22 8.372 7.364 -1.797 1.00 10.00 H new ATOM 373 N LEU A 23 8.966 0.797 0.019 1.00 10.00 N ATOM 374 CA LEU A 23 10.141 1.295 0.802 1.00 10.00 C ATOM 375 C LEU A 23 11.347 0.364 0.613 1.00 10.00 C ATOM 376 O LEU A 23 12.480 0.803 0.636 1.00 10.00 O ATOM 377 CB LEU A 23 9.686 1.300 2.266 1.00 10.00 C ATOM 378 CG LEU A 23 9.096 2.670 2.617 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.579 2.645 2.412 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.405 3.001 4.080 1.00 10.00 C ATOM 0 H LEU A 23 8.180 0.471 0.582 1.00 10.00 H new ATOM 0 HA LEU A 23 10.455 2.286 0.475 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.942 0.520 2.429 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.529 1.078 2.920 1.00 10.00 H new ATOM 0 HG LEU A 23 9.537 3.428 1.970 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.162 3.620 2.662 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.356 2.411 1.371 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.137 1.885 3.057 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.985 3.976 4.329 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.965 2.241 4.726 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.485 3.023 4.228 1.00 10.00 H new ATOM 392 N LYS A 24 11.117 -0.915 0.414 1.00 10.00 N ATOM 393 CA LYS A 24 12.262 -1.855 0.210 1.00 10.00 C ATOM 394 C LYS A 24 12.929 -1.582 -1.146 1.00 10.00 C ATOM 395 O LYS A 24 14.129 -1.722 -1.292 1.00 10.00 O ATOM 396 CB LYS A 24 11.644 -3.259 0.241 1.00 10.00 C ATOM 397 CG LYS A 24 12.720 -4.313 -0.049 1.00 10.00 C ATOM 398 CD LYS A 24 13.450 -4.687 1.248 1.00 10.00 C ATOM 399 CE LYS A 24 14.638 -3.742 1.479 1.00 10.00 C ATOM 400 NZ LYS A 24 15.582 -3.996 0.349 1.00 10.00 N ATOM 0 H LYS A 24 10.192 -1.343 0.385 1.00 10.00 H new ATOM 0 HA LYS A 24 13.033 -1.741 0.972 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.194 -3.446 1.216 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.845 -3.330 -0.497 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.263 -5.200 -0.488 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.432 -3.927 -0.779 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.761 -4.630 2.091 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.801 -5.717 1.192 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.314 -2.701 1.492 1.00 10.00 H new ATOM 0 HE3 LYS A 24 15.114 -3.939 2.439 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 16.561 -3.917 0.690 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 15.423 -4.952 -0.028 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 15.420 -3.296 -0.403 1.00 10.00 H new ATOM 414 N ALA A 25 12.159 -1.188 -2.133 1.00 10.00 N ATOM 415 CA ALA A 25 12.741 -0.899 -3.479 1.00 10.00 C ATOM 416 C ALA A 25 13.513 0.428 -3.451 1.00 10.00 C ATOM 417 O ALA A 25 14.621 0.516 -3.944 1.00 10.00 O ATOM 418 CB ALA A 25 11.540 -0.803 -4.423 1.00 10.00 C ATOM 0 H ALA A 25 11.150 -1.054 -2.062 1.00 10.00 H new ATOM 0 HA ALA A 25 13.445 -1.668 -3.796 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.888 -0.592 -5.434 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.996 -1.747 -4.416 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.880 -0.001 -4.092 1.00 10.00 H new ATOM 424 N LYS A 26 12.936 1.458 -2.875 1.00 10.00 N ATOM 425 CA LYS A 26 13.642 2.778 -2.813 1.00 10.00 C ATOM 426 C LYS A 26 14.832 2.704 -1.840 1.00 10.00 C ATOM 427 O LYS A 26 15.813 3.407 -1.998 1.00 10.00 O ATOM 428 CB LYS A 26 12.583 3.787 -2.334 1.00 10.00 C ATOM 429 CG LYS A 26 12.428 3.726 -0.809 1.00 10.00 C ATOM 430 CD LYS A 26 11.380 4.749 -0.358 1.00 10.00 C ATOM 431 CE LYS A 26 12.076 5.960 0.277 1.00 10.00 C ATOM 432 NZ LYS A 26 12.317 6.912 -0.847 1.00 10.00 N ATOM 0 H LYS A 26 12.010 1.441 -2.447 1.00 10.00 H new ATOM 0 HA LYS A 26 14.055 3.071 -3.778 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.870 4.794 -2.635 1.00 10.00 H new ATOM 0 HB3 LYS A 26 11.627 3.572 -2.811 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.128 2.724 -0.504 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.384 3.933 -0.328 1.00 10.00 H new ATOM 0 HD2 LYS A 26 10.780 5.068 -1.210 1.00 10.00 H new ATOM 0 HD3 LYS A 26 10.698 4.293 0.359 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.452 6.412 1.048 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.012 5.670 0.754 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 13.285 6.786 -1.207 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 11.636 6.726 -1.611 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 12.198 7.888 -0.507 1.00 10.00 H new