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= 0.0142 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -1.17 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 -2.006 0.008 -1.014 1.00 10.00 N ATOM 236 CA VAL A 15 -1.027 1.023 -0.511 1.00 10.00 C ATOM 237 C VAL A 15 -0.308 0.475 0.732 1.00 10.00 C ATOM 238 O VAL A 15 0.857 0.745 0.953 1.00 10.00 O ATOM 239 CB VAL A 15 -1.868 2.258 -0.156 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.979 3.324 0.491 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.498 2.836 -1.429 1.00 10.00 C ATOM 0 HA VAL A 15 -0.260 1.264 -1.247 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.652 1.964 0.542 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.581 4.198 0.741 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.530 2.921 1.399 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.192 3.613 -0.205 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.094 3.712 -1.174 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.711 3.123 -2.127 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.137 2.084 -1.892 1.00 10.00 H new ATOM 251 N LEU A 16 -0.996 -0.299 1.538 1.00 10.00 N ATOM 252 CA LEU A 16 -0.360 -0.876 2.763 1.00 10.00 C ATOM 253 C LEU A 16 0.718 -1.895 2.370 1.00 10.00 C ATOM 254 O LEU A 16 1.801 -1.907 2.925 1.00 10.00 O ATOM 255 CB LEU A 16 -1.500 -1.562 3.520 1.00 10.00 C ATOM 256 CG LEU A 16 -1.056 -1.868 4.953 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.282 -0.636 5.833 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.874 -3.040 5.500 1.00 10.00 C ATOM 0 H LEU A 16 -1.973 -0.556 1.399 1.00 10.00 H new ATOM 0 HA LEU A 16 0.130 -0.115 3.371 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.381 -0.920 3.531 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.784 -2.484 3.012 1.00 10.00 H new ATOM 0 HG LEU A 16 0.003 -2.128 4.957 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.966 -0.854 6.853 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.701 0.200 5.444 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.340 -0.375 5.829 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.559 -3.259 6.520 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.932 -2.779 5.495 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.714 -3.918 4.875 1.00 10.00 H new ATOM 270 N SER A 17 0.430 -2.744 1.411 1.00 10.00 N ATOM 271 CA SER A 17 1.441 -3.757 0.975 1.00 10.00 C ATOM 272 C SER A 17 2.574 -3.070 0.204 1.00 10.00 C ATOM 273 O SER A 17 3.731 -3.416 0.351 1.00 10.00 O ATOM 274 CB SER A 17 0.682 -4.734 0.070 1.00 10.00 C ATOM 275 OG SER A 17 0.026 -4.016 -0.970 1.00 10.00 O ATOM 0 H SER A 17 -0.460 -2.778 0.913 1.00 10.00 H new ATOM 0 HA SER A 17 1.897 -4.272 1.821 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.373 -5.461 -0.357 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.048 -5.294 0.655 1.00 10.00 H new ATOM 0 HG SER A 17 -0.456 -4.644 -1.547 1.00 10.00 H new ATOM 281 N ASP A 18 2.249 -2.092 -0.610 1.00 10.00 N ATOM 282 CA ASP A 18 3.305 -1.373 -1.386 1.00 10.00 C ATOM 283 C ASP A 18 4.201 -0.570 -0.438 1.00 10.00 C ATOM 284 O ASP A 18 5.401 -0.511 -0.618 1.00 10.00 O ATOM 285 CB ASP A 18 2.554 -0.441 -2.338 1.00 10.00 C ATOM 286 CG ASP A 18 3.477 -0.046 -3.492 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.558 -0.802 -4.447 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.089 1.005 -3.401 1.00 10.00 O ATOM 0 H ASP A 18 1.297 -1.762 -0.769 1.00 10.00 H new ATOM 0 HA ASP A 18 3.951 -2.062 -1.930 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.663 -0.937 -2.723 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.218 0.448 -1.805 1.00 10.00 H new ATOM 293 N PHE A 19 3.633 0.037 0.579 1.00 10.00 N ATOM 294 CA PHE A 19 4.464 0.821 1.547 1.00 10.00 C ATOM 295 C PHE A 19 5.537 -0.083 2.170 1.00 10.00 C ATOM 296 O PHE A 19 6.609 0.367 2.524 1.00 10.00 O ATOM 297 CB PHE A 19 3.488 1.302 2.624 1.00 10.00 C ATOM 298 CG PHE A 19 3.456 2.814 2.645 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.561 3.531 3.123 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.324 3.497 2.186 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.532 4.930 3.142 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.295 4.897 2.206 1.00 10.00 C ATOM 303 CZ PHE A 19 3.399 5.613 2.684 1.00 10.00 C ATOM 0 H PHE A 19 2.633 0.023 0.779 1.00 10.00 H new ATOM 0 HA PHE A 19 4.978 1.653 1.065 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.490 0.910 2.425 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.791 0.922 3.599 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.435 3.004 3.477 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.473 2.944 1.816 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.384 5.483 3.510 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.421 5.424 1.853 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.377 6.693 2.699 1.00 10.00 H new ATOM 313 N LYS A 20 5.250 -1.356 2.301 1.00 10.00 N ATOM 314 CA LYS A 20 6.244 -2.300 2.895 1.00 10.00 C ATOM 315 C LYS A 20 7.249 -2.775 1.833 1.00 10.00 C ATOM 316 O LYS A 20 8.406 -2.997 2.130 1.00 10.00 O ATOM 317 CB LYS A 20 5.411 -3.477 3.413 1.00 10.00 C ATOM 318 CG LYS A 20 6.311 -4.449 4.184 1.00 10.00 C ATOM 319 CD LYS A 20 6.214 -4.164 5.686 1.00 10.00 C ATOM 320 CE LYS A 20 5.559 -5.356 6.394 1.00 10.00 C ATOM 321 NZ LYS A 20 6.277 -5.484 7.697 1.00 10.00 N ATOM 0 H LYS A 20 4.366 -1.782 2.021 1.00 10.00 H new ATOM 0 HA LYS A 20 6.829 -1.831 3.686 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.614 -3.113 4.061 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.934 -3.992 2.579 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.011 -5.477 3.979 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.344 -4.345 3.851 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.207 -3.985 6.097 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.630 -3.260 5.858 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.493 -5.185 6.547 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.654 -6.266 5.802 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.881 -6.281 8.235 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.288 -5.654 7.521 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.163 -4.607 8.244 1.00 10.00 H new ATOM 335 N THR A 21 6.820 -2.940 0.603 1.00 10.00 N ATOM 336 CA THR A 21 7.761 -3.411 -0.465 1.00 10.00 C ATOM 337 C THR A 21 8.524 -2.231 -1.081 1.00 10.00 C ATOM 338 O THR A 21 9.718 -2.311 -1.290 1.00 10.00 O ATOM 339 CB THR A 21 6.884 -4.102 -1.518 1.00 10.00 C ATOM 340 OG1 THR A 21 5.799 -3.252 -1.872 1.00 10.00 O ATOM 341 CG2 THR A 21 6.344 -5.418 -0.952 1.00 10.00 C ATOM 0 H THR A 21 5.863 -2.770 0.293 1.00 10.00 H new ATOM 0 HA THR A 21 8.513 -4.090 -0.063 1.00 10.00 H new ATOM 0 HB THR A 21 7.482 -4.309 -2.406 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.242 -3.696 -2.545 1.00 10.00 H new ATOM 0 HG21 THR A 21 5.721 -5.908 -1.701 1.00 10.00 H new ATOM 0 HG22 THR A 21 7.177 -6.070 -0.690 1.00 10.00 H new ATOM 0 HG23 THR A 21 5.749 -5.214 -0.062 1.00 10.00 H new ATOM 349 N TRP A 22 7.852 -1.141 -1.365 1.00 10.00 N ATOM 350 CA TRP A 22 8.550 0.046 -1.959 1.00 10.00 C ATOM 351 C TRP A 22 9.729 0.458 -1.073 1.00 10.00 C ATOM 352 O TRP A 22 10.843 0.618 -1.538 1.00 10.00 O ATOM 353 CB TRP A 22 7.499 1.158 -1.988 1.00 10.00 C ATOM 354 CG TRP A 22 7.954 2.255 -2.898 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.697 2.324 -4.225 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.741 3.437 -2.573 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.277 3.473 -4.733 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.931 4.192 -3.754 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.303 3.923 -1.378 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.653 5.386 -3.751 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.030 5.124 -1.371 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.205 5.854 -2.555 1.00 10.00 C ATOM 0 H TRP A 22 6.851 -1.021 -1.212 1.00 10.00 H new ATOM 0 HA TRP A 22 8.947 -0.166 -2.952 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.544 0.760 -2.331 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.340 1.548 -0.983 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.132 1.601 -4.794 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.227 3.754 -5.712 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.174 3.368 -0.460 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.784 5.945 -4.666 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.457 5.488 -0.448 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.766 6.777 -2.543 1.00 10.00 H new ATOM 373 N LEU A 23 9.483 0.626 0.202 1.00 10.00 N ATOM 374 CA LEU A 23 10.578 1.024 1.143 1.00 10.00 C ATOM 375 C LEU A 23 11.656 -0.070 1.213 1.00 10.00 C ATOM 376 O LEU A 23 12.828 0.218 1.363 1.00 10.00 O ATOM 377 CB LEU A 23 9.895 1.196 2.507 1.00 10.00 C ATOM 378 CG LEU A 23 10.236 2.573 3.085 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.455 3.656 2.335 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.855 2.612 4.568 1.00 10.00 C ATOM 0 H LEU A 23 8.567 0.504 0.635 1.00 10.00 H new ATOM 0 HA LEU A 23 11.079 1.937 0.820 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.815 1.093 2.399 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.223 0.413 3.190 1.00 10.00 H new ATOM 0 HG LEU A 23 11.305 2.754 2.975 1.00 10.00 H new ATOM 0 HD11 LEU A 23 9.700 4.634 2.749 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.722 3.632 1.279 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.386 3.474 2.443 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.097 3.592 4.980 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.786 2.428 4.674 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.410 1.844 5.107 1.00 10.00 H new ATOM 392 N LYS A 24 11.270 -1.321 1.101 1.00 10.00 N ATOM 393 CA LYS A 24 12.278 -2.427 1.158 1.00 10.00 C ATOM 394 C LYS A 24 13.062 -2.504 -0.159 1.00 10.00 C ATOM 395 O LYS A 24 14.268 -2.638 -0.159 1.00 10.00 O ATOM 396 CB LYS A 24 11.463 -3.706 1.370 1.00 10.00 C ATOM 397 CG LYS A 24 12.359 -4.791 1.978 1.00 10.00 C ATOM 398 CD LYS A 24 12.455 -4.592 3.494 1.00 10.00 C ATOM 399 CE LYS A 24 11.087 -4.854 4.137 1.00 10.00 C ATOM 400 NZ LYS A 24 11.381 -5.173 5.564 1.00 10.00 N ATOM 0 H LYS A 24 10.304 -1.622 0.973 1.00 10.00 H new ATOM 0 HA LYS A 24 13.007 -2.273 1.954 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.618 -3.506 2.029 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.052 -4.049 0.421 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.953 -5.778 1.756 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.353 -4.748 1.532 1.00 10.00 H new ATOM 0 HD2 LYS A 24 13.200 -5.268 3.913 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.784 -3.577 3.717 1.00 10.00 H new ATOM 0 HE2 LYS A 24 10.439 -3.981 4.054 1.00 10.00 H new ATOM 0 HE3 LYS A 24 10.573 -5.681 3.646 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 10.491 -5.364 6.067 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 11.993 -6.012 5.613 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 11.864 -4.366 6.008 1.00 10.00 H new ATOM 414 N ALA A 25 12.378 -2.421 -1.276 1.00 10.00 N ATOM 415 CA ALA A 25 13.070 -2.491 -2.603 1.00 10.00 C ATOM 416 C ALA A 25 14.111 -1.370 -2.741 1.00 10.00 C ATOM 417 O ALA A 25 15.115 -1.532 -3.407 1.00 10.00 O ATOM 418 CB ALA A 25 11.958 -2.314 -3.640 1.00 10.00 C ATOM 0 H ALA A 25 11.366 -2.307 -1.326 1.00 10.00 H new ATOM 0 HA ALA A 25 13.608 -3.431 -2.728 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.385 -2.353 -4.642 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.224 -3.112 -3.527 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.471 -1.350 -3.491 1.00 10.00 H new ATOM 424 N LYS A 26 13.878 -0.236 -2.122 1.00 10.00 N ATOM 425 CA LYS A 26 14.855 0.895 -2.220 1.00 10.00 C ATOM 426 C LYS A 26 16.224 0.481 -1.658 1.00 10.00 C ATOM 427 O LYS A 26 17.252 0.752 -2.251 1.00 10.00 O ATOM 428 CB LYS A 26 14.247 2.020 -1.378 1.00 10.00 C ATOM 429 CG LYS A 26 15.052 3.306 -1.581 1.00 10.00 C ATOM 430 CD LYS A 26 14.364 4.461 -0.849 1.00 10.00 C ATOM 431 CE LYS A 26 14.867 5.797 -1.408 1.00 10.00 C ATOM 432 NZ LYS A 26 13.885 6.173 -2.467 1.00 10.00 N ATOM 0 H LYS A 26 13.053 -0.045 -1.553 1.00 10.00 H new ATOM 0 HA LYS A 26 15.022 1.200 -3.253 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.208 2.181 -1.664 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.248 1.741 -0.324 1.00 10.00 H new ATOM 0 HG2 LYS A 26 16.066 3.176 -1.204 1.00 10.00 H new ATOM 0 HG3 LYS A 26 15.133 3.532 -2.644 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.283 4.389 -0.970 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.570 4.402 0.220 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.915 6.557 -0.628 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.871 5.698 -1.820 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 14.165 7.079 -2.895 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.865 5.435 -3.200 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 12.939 6.267 -2.045 1.00 10.00 H new