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 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.0142) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.112 -0.467 -1.460 1.00 10.00 N ATOM 236 CA VAL A 15 -0.986 0.487 -1.203 1.00 10.00 C ATOM 237 C VAL A 15 -0.156 -0.010 -0.014 1.00 10.00 C ATOM 238 O VAL A 15 1.058 0.074 -0.019 1.00 10.00 O ATOM 239 CB VAL A 15 -1.649 1.835 -0.884 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.577 2.857 -0.494 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.406 2.342 -2.117 1.00 10.00 C ATOM 0 HA VAL A 15 -0.312 0.574 -2.055 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.346 1.704 -0.056 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.050 3.813 -0.268 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.039 2.502 0.385 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.122 2.985 -1.321 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.875 3.299 -1.888 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.709 2.469 -2.945 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.173 1.619 -2.396 1.00 10.00 H new ATOM 251 N LEU A 16 -0.804 -0.546 0.998 1.00 10.00 N ATOM 252 CA LEU A 16 -0.056 -1.073 2.182 1.00 10.00 C ATOM 253 C LEU A 16 0.864 -2.217 1.736 1.00 10.00 C ATOM 254 O LEU A 16 1.993 -2.325 2.179 1.00 10.00 O ATOM 255 CB LEU A 16 -1.133 -1.584 3.146 1.00 10.00 C ATOM 256 CG LEU A 16 -0.505 -1.887 4.511 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.375 -1.293 5.622 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.406 -3.404 4.702 1.00 10.00 C ATOM 0 H LEU A 16 -1.818 -0.640 1.052 1.00 10.00 H new ATOM 0 HA LEU A 16 0.571 -0.317 2.654 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -1.920 -0.838 3.255 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.599 -2.483 2.742 1.00 10.00 H new ATOM 0 HG LEU A 16 0.491 -1.446 4.555 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.926 -1.510 6.591 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.448 -0.214 5.489 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.372 -1.732 5.578 1.00 10.00 H new ATOM 0 HD21 LEU A 16 0.041 -3.620 5.673 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.403 -3.842 4.655 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.215 -3.830 3.914 1.00 10.00 H new ATOM 270 N SER A 17 0.393 -3.057 0.841 1.00 10.00 N ATOM 271 CA SER A 17 1.238 -4.183 0.337 1.00 10.00 C ATOM 272 C SER A 17 2.467 -3.612 -0.380 1.00 10.00 C ATOM 273 O SER A 17 3.578 -4.072 -0.188 1.00 10.00 O ATOM 274 CB SER A 17 0.346 -4.949 -0.643 1.00 10.00 C ATOM 275 OG SER A 17 0.973 -6.176 -0.996 1.00 10.00 O ATOM 0 H SER A 17 -0.543 -3.008 0.439 1.00 10.00 H new ATOM 0 HA SER A 17 1.597 -4.831 1.136 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.627 -5.142 -0.191 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.169 -4.349 -1.536 1.00 10.00 H new ATOM 0 HG SER A 17 0.401 -6.667 -1.622 1.00 10.00 H new ATOM 281 N ASP A 18 2.274 -2.595 -1.186 1.00 10.00 N ATOM 282 CA ASP A 18 3.429 -1.972 -1.899 1.00 10.00 C ATOM 283 C ASP A 18 4.293 -1.203 -0.899 1.00 10.00 C ATOM 284 O ASP A 18 5.498 -1.314 -0.913 1.00 10.00 O ATOM 285 CB ASP A 18 2.814 -1.014 -2.928 1.00 10.00 C ATOM 286 CG ASP A 18 3.894 -0.061 -3.456 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.632 -0.463 -4.340 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.970 1.054 -2.963 1.00 10.00 O ATOM 0 H ASP A 18 1.367 -2.171 -1.379 1.00 10.00 H new ATOM 0 HA ASP A 18 4.066 -2.714 -2.381 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.380 -1.580 -3.752 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.005 -0.445 -2.471 1.00 10.00 H new ATOM 293 N PHE A 19 3.683 -0.431 -0.028 1.00 10.00 N ATOM 294 CA PHE A 19 4.467 0.345 0.984 1.00 10.00 C ATOM 295 C PHE A 19 5.477 -0.567 1.690 1.00 10.00 C ATOM 296 O PHE A 19 6.574 -0.154 2.014 1.00 10.00 O ATOM 297 CB PHE A 19 3.426 0.865 1.981 1.00 10.00 C ATOM 298 CG PHE A 19 3.386 2.377 1.937 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.056 3.036 0.746 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.677 3.119 3.089 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.018 4.435 0.707 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.639 4.518 3.049 1.00 10.00 C ATOM 303 CZ PHE A 19 3.309 5.176 1.859 1.00 10.00 C ATOM 0 H PHE A 19 2.672 -0.306 0.024 1.00 10.00 H new ATOM 0 HA PHE A 19 5.037 1.155 0.529 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.444 0.459 1.740 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.673 0.528 2.988 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.831 2.465 -0.143 1.00 10.00 H new ATOM 0 HD2 PHE A 19 3.931 2.612 4.008 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.764 4.943 -0.212 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.865 5.090 3.937 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.279 6.255 1.829 1.00 10.00 H new ATOM 313 N LYS A 20 5.117 -1.809 1.917 1.00 10.00 N ATOM 314 CA LYS A 20 6.055 -2.760 2.588 1.00 10.00 C ATOM 315 C LYS A 20 7.285 -3.007 1.704 1.00 10.00 C ATOM 316 O LYS A 20 8.410 -2.946 2.168 1.00 10.00 O ATOM 317 CB LYS A 20 5.249 -4.051 2.769 1.00 10.00 C ATOM 318 CG LYS A 20 6.037 -5.032 3.642 1.00 10.00 C ATOM 319 CD LYS A 20 5.733 -4.765 5.119 1.00 10.00 C ATOM 320 CE LYS A 20 4.945 -5.943 5.702 1.00 10.00 C ATOM 321 NZ LYS A 20 5.643 -6.290 6.975 1.00 10.00 N ATOM 0 H LYS A 20 4.211 -2.204 1.665 1.00 10.00 H new ATOM 0 HA LYS A 20 6.424 -2.375 3.539 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.287 -3.829 3.231 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.040 -4.500 1.798 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.771 -6.057 3.385 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.105 -4.924 3.455 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.662 -4.626 5.673 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.159 -3.844 5.222 1.00 10.00 H new ATOM 0 HE2 LYS A 20 3.906 -5.669 5.885 1.00 10.00 H new ATOM 0 HE3 LYS A 20 4.936 -6.789 5.015 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.158 -7.090 7.430 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 6.628 -6.554 6.770 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.630 -5.469 7.613 1.00 10.00 H new ATOM 335 N THR A 21 7.085 -3.277 0.435 1.00 10.00 N ATOM 336 CA THR A 21 8.253 -3.516 -0.472 1.00 10.00 C ATOM 337 C THR A 21 8.833 -2.176 -0.953 1.00 10.00 C ATOM 338 O THR A 21 10.015 -2.068 -1.214 1.00 10.00 O ATOM 339 CB THR A 21 7.710 -4.357 -1.642 1.00 10.00 C ATOM 340 OG1 THR A 21 8.800 -4.879 -2.395 1.00 10.00 O ATOM 341 CG2 THR A 21 6.817 -3.505 -2.554 1.00 10.00 C ATOM 0 H THR A 21 6.169 -3.342 -0.009 1.00 10.00 H new ATOM 0 HA THR A 21 9.066 -4.039 0.031 1.00 10.00 H new ATOM 0 HB THR A 21 7.113 -5.175 -1.238 1.00 10.00 H new ATOM 0 HG1 THR A 21 8.456 -5.416 -3.139 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.444 -4.119 -3.374 1.00 10.00 H new ATOM 0 HG22 THR A 21 5.976 -3.116 -1.980 1.00 10.00 H new ATOM 0 HG23 THR A 21 7.396 -2.674 -2.957 1.00 10.00 H new ATOM 349 N TRP A 22 8.015 -1.154 -1.050 1.00 10.00 N ATOM 350 CA TRP A 22 8.518 0.186 -1.488 1.00 10.00 C ATOM 351 C TRP A 22 9.570 0.681 -0.494 1.00 10.00 C ATOM 352 O TRP A 22 10.635 1.133 -0.872 1.00 10.00 O ATOM 353 CB TRP A 22 7.287 1.097 -1.458 1.00 10.00 C ATOM 354 CG TRP A 22 7.533 2.308 -2.300 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.156 2.448 -3.591 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.199 3.548 -1.930 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.551 3.695 -4.039 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.199 4.411 -3.051 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.800 4.002 -0.742 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.774 5.681 -2.995 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.380 5.280 -0.682 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.367 6.117 -1.807 1.00 10.00 C ATOM 0 H TRP A 22 7.017 -1.192 -0.844 1.00 10.00 H new ATOM 0 HA TRP A 22 8.981 0.162 -2.474 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.415 0.557 -1.827 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.068 1.394 -0.432 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.632 1.707 -4.176 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.384 4.044 -4.983 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.816 3.364 0.129 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.761 6.323 -3.864 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.838 5.620 0.235 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.815 7.098 -1.755 1.00 10.00 H new ATOM 373 N LEU A 23 9.272 0.583 0.778 1.00 10.00 N ATOM 374 CA LEU A 23 10.243 1.028 1.826 1.00 10.00 C ATOM 375 C LEU A 23 11.511 0.163 1.772 1.00 10.00 C ATOM 376 O LEU A 23 12.615 0.668 1.851 1.00 10.00 O ATOM 377 CB LEU A 23 9.517 0.830 3.162 1.00 10.00 C ATOM 378 CG LEU A 23 8.713 2.089 3.505 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.675 1.757 4.579 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.660 3.172 4.031 1.00 10.00 C ATOM 0 H LEU A 23 8.393 0.212 1.138 1.00 10.00 H new ATOM 0 HA LEU A 23 10.553 2.063 1.684 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.853 -0.032 3.102 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.239 0.621 3.952 1.00 10.00 H new ATOM 0 HG LEU A 23 8.207 2.450 2.610 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.104 2.653 4.822 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.000 0.986 4.207 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.181 1.395 5.474 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.089 4.068 4.275 1.00 10.00 H new ATOM 0 HD22 LEU A 23 10.166 2.809 4.926 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.400 3.411 3.267 1.00 10.00 H new ATOM 392 N LYS A 24 11.357 -1.134 1.627 1.00 10.00 N ATOM 393 CA LYS A 24 12.552 -2.032 1.557 1.00 10.00 C ATOM 394 C LYS A 24 13.342 -1.761 0.269 1.00 10.00 C ATOM 395 O LYS A 24 14.555 -1.840 0.253 1.00 10.00 O ATOM 396 CB LYS A 24 11.988 -3.458 1.560 1.00 10.00 C ATOM 397 CG LYS A 24 13.103 -4.456 1.901 1.00 10.00 C ATOM 398 CD LYS A 24 13.511 -4.299 3.371 1.00 10.00 C ATOM 399 CE LYS A 24 12.934 -5.456 4.195 1.00 10.00 C ATOM 400 NZ LYS A 24 11.919 -4.831 5.093 1.00 10.00 N ATOM 0 H LYS A 24 10.456 -1.607 1.554 1.00 10.00 H new ATOM 0 HA LYS A 24 13.238 -1.871 2.389 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.180 -3.538 2.288 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.563 -3.693 0.584 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.761 -5.474 1.716 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.965 -4.287 1.255 1.00 10.00 H new ATOM 0 HD2 LYS A 24 14.598 -4.285 3.457 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.148 -3.347 3.759 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.479 -6.209 3.551 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.713 -5.956 4.770 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.482 -5.565 5.687 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.381 -4.124 5.700 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 11.185 -4.369 4.519 1.00 10.00 H new ATOM 414 N ALA A 25 12.661 -1.428 -0.805 1.00 10.00 N ATOM 415 CA ALA A 25 13.372 -1.133 -2.089 1.00 10.00 C ATOM 416 C ALA A 25 14.260 0.107 -1.928 1.00 10.00 C ATOM 417 O ALA A 25 15.329 0.190 -2.501 1.00 10.00 O ATOM 418 CB ALA A 25 12.264 -0.871 -3.113 1.00 10.00 C ATOM 0 H ALA A 25 11.645 -1.348 -0.846 1.00 10.00 H new ATOM 0 HA ALA A 25 14.021 -1.953 -2.397 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.710 -0.647 -4.082 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.632 -1.755 -3.200 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.660 -0.024 -2.787 1.00 10.00 H new ATOM 424 N LYS A 26 13.830 1.065 -1.140 1.00 10.00 N ATOM 425 CA LYS A 26 14.652 2.296 -0.923 1.00 10.00 C ATOM 426 C LYS A 26 15.721 2.051 0.160 1.00 10.00 C ATOM 427 O LYS A 26 16.582 2.880 0.385 1.00 10.00 O ATOM 428 CB LYS A 26 13.653 3.362 -0.464 1.00 10.00 C ATOM 429 CG LYS A 26 14.076 4.731 -1.004 1.00 10.00 C ATOM 430 CD LYS A 26 12.931 5.731 -0.818 1.00 10.00 C ATOM 431 CE LYS A 26 13.012 6.356 0.581 1.00 10.00 C ATOM 432 NZ LYS A 26 13.986 7.480 0.454 1.00 10.00 N ATOM 0 H LYS A 26 12.943 1.046 -0.637 1.00 10.00 H new ATOM 0 HA LYS A 26 15.186 2.596 -1.824 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.653 3.114 -0.818 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.608 3.388 0.625 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.966 5.080 -0.481 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.336 4.653 -2.060 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.988 6.510 -1.579 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.972 5.229 -0.948 1.00 10.00 H new ATOM 0 HE2 LYS A 26 12.037 6.716 0.908 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.347 5.627 1.319 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 14.413 7.676 1.382 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 14.732 7.218 -0.222 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.493 8.330 0.113 1.00 10.00 H new