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+ -178:sc= 0 (180deg=-0.00483) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.299 -0.945 -2.051 1.00 10.00 N ATOM 236 CA VAL A 15 -1.117 -0.032 -1.955 1.00 10.00 C ATOM 237 C VAL A 15 -0.306 -0.402 -0.707 1.00 10.00 C ATOM 238 O VAL A 15 0.905 -0.303 -0.696 1.00 10.00 O ATOM 239 CB VAL A 15 -1.698 1.383 -1.831 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.572 2.383 -1.550 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.398 1.767 -3.138 1.00 10.00 C ATOM 0 HA VAL A 15 -0.453 -0.105 -2.817 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.415 1.403 -1.011 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.990 3.386 -1.463 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.072 2.116 -0.619 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.148 2.360 -2.368 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.810 2.772 -3.048 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.679 1.741 -3.957 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.204 1.061 -3.340 1.00 10.00 H new ATOM 251 N LEU A 16 -0.973 -0.848 0.335 1.00 10.00 N ATOM 252 CA LEU A 16 -0.257 -1.253 1.584 1.00 10.00 C ATOM 253 C LEU A 16 0.735 -2.379 1.264 1.00 10.00 C ATOM 254 O LEU A 16 1.832 -2.413 1.787 1.00 10.00 O ATOM 255 CB LEU A 16 -1.351 -1.754 2.538 1.00 10.00 C ATOM 256 CG LEU A 16 -1.177 -1.118 3.923 1.00 10.00 C ATOM 257 CD1 LEU A 16 0.237 -1.387 4.445 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.410 0.394 3.830 1.00 10.00 C ATOM 0 H LEU A 16 -1.987 -0.948 0.371 1.00 10.00 H new ATOM 0 HA LEU A 16 0.310 -0.432 2.023 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.334 -1.507 2.137 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.303 -2.840 2.620 1.00 10.00 H new ATOM 0 HG LEU A 16 -1.902 -1.555 4.609 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.354 -0.933 5.429 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.399 -2.462 4.520 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.966 -0.958 3.758 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.286 0.843 4.816 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.690 0.831 3.139 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.421 0.585 3.469 1.00 10.00 H new ATOM 270 N SER A 17 0.357 -3.288 0.391 1.00 10.00 N ATOM 271 CA SER A 17 1.281 -4.402 0.015 1.00 10.00 C ATOM 272 C SER A 17 2.525 -3.818 -0.660 1.00 10.00 C ATOM 273 O SER A 17 3.643 -4.163 -0.327 1.00 10.00 O ATOM 274 CB SER A 17 0.494 -5.276 -0.965 1.00 10.00 C ATOM 275 OG SER A 17 0.173 -6.510 -0.338 1.00 10.00 O ATOM 0 H SER A 17 -0.550 -3.303 -0.074 1.00 10.00 H new ATOM 0 HA SER A 17 1.613 -4.980 0.878 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.417 -4.765 -1.276 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.082 -5.454 -1.865 1.00 10.00 H new ATOM 0 HG SER A 17 -0.333 -7.072 -0.962 1.00 10.00 H new ATOM 281 N ASP A 18 2.333 -2.916 -1.594 1.00 10.00 N ATOM 282 CA ASP A 18 3.501 -2.283 -2.275 1.00 10.00 C ATOM 283 C ASP A 18 4.261 -1.411 -1.275 1.00 10.00 C ATOM 284 O ASP A 18 5.470 -1.415 -1.246 1.00 10.00 O ATOM 285 CB ASP A 18 2.909 -1.425 -3.400 1.00 10.00 C ATOM 286 CG ASP A 18 4.009 -0.551 -4.015 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.666 -1.017 -4.931 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.177 0.569 -3.560 1.00 10.00 O ATOM 0 H ASP A 18 1.419 -2.593 -1.912 1.00 10.00 H new ATOM 0 HA ASP A 18 4.202 -3.020 -2.668 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.469 -2.064 -4.165 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.108 -0.797 -3.009 1.00 10.00 H new ATOM 293 N PHE A 19 3.554 -0.673 -0.451 1.00 10.00 N ATOM 294 CA PHE A 19 4.235 0.196 0.560 1.00 10.00 C ATOM 295 C PHE A 19 5.229 -0.634 1.380 1.00 10.00 C ATOM 296 O PHE A 19 6.332 -0.202 1.649 1.00 10.00 O ATOM 297 CB PHE A 19 3.114 0.729 1.458 1.00 10.00 C ATOM 298 CG PHE A 19 3.218 2.233 1.555 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.813 3.034 0.480 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.722 2.826 2.719 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.912 4.428 0.569 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.820 4.220 2.808 1.00 10.00 C ATOM 303 CZ PHE A 19 3.415 5.021 1.734 1.00 10.00 C ATOM 0 H PHE A 19 2.535 -0.636 -0.436 1.00 10.00 H new ATOM 0 HA PHE A 19 4.797 1.005 0.094 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.143 0.446 1.052 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.186 0.284 2.450 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.424 2.577 -0.418 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.035 2.208 3.548 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.601 5.046 -0.260 1.00 10.00 H new ATOM 0 HE2 PHE A 19 4.208 4.677 3.706 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.490 6.096 1.804 1.00 10.00 H new ATOM 313 N LYS A 20 4.844 -1.828 1.766 1.00 10.00 N ATOM 314 CA LYS A 20 5.766 -2.699 2.560 1.00 10.00 C ATOM 315 C LYS A 20 7.058 -2.969 1.772 1.00 10.00 C ATOM 316 O LYS A 20 8.137 -3.006 2.335 1.00 10.00 O ATOM 317 CB LYS A 20 4.993 -4.001 2.788 1.00 10.00 C ATOM 318 CG LYS A 20 5.700 -4.832 3.861 1.00 10.00 C ATOM 319 CD LYS A 20 5.087 -6.235 3.912 1.00 10.00 C ATOM 320 CE LYS A 20 5.579 -6.968 5.165 1.00 10.00 C ATOM 321 NZ LYS A 20 6.934 -7.484 4.815 1.00 10.00 N ATOM 0 H LYS A 20 3.931 -2.236 1.565 1.00 10.00 H new ATOM 0 HA LYS A 20 6.061 -2.232 3.500 1.00 10.00 H new ATOM 0 HB2 LYS A 20 3.971 -3.781 3.098 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.929 -4.566 1.858 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.766 -4.898 3.641 1.00 10.00 H new ATOM 0 HG3 LYS A 20 5.604 -4.347 4.832 1.00 10.00 H new ATOM 0 HD2 LYS A 20 3.999 -6.167 3.922 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.363 -6.796 3.019 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.624 -6.295 6.022 1.00 10.00 H new ATOM 0 HE3 LYS A 20 4.906 -7.782 5.434 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.331 -7.997 5.628 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 6.861 -8.128 4.002 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 7.557 -6.687 4.571 1.00 10.00 H new ATOM 335 N THR A 21 6.958 -3.151 0.476 1.00 10.00 N ATOM 336 CA THR A 21 8.185 -3.410 -0.342 1.00 10.00 C ATOM 337 C THR A 21 8.811 -2.084 -0.786 1.00 10.00 C ATOM 338 O THR A 21 10.017 -1.936 -0.793 1.00 10.00 O ATOM 339 CB THR A 21 7.713 -4.214 -1.563 1.00 10.00 C ATOM 340 OG1 THR A 21 6.713 -5.147 -1.170 1.00 10.00 O ATOM 341 CG2 THR A 21 8.901 -4.968 -2.168 1.00 10.00 C ATOM 0 H THR A 21 6.083 -3.131 -0.048 1.00 10.00 H new ATOM 0 HA THR A 21 8.941 -3.953 0.225 1.00 10.00 H new ATOM 0 HB THR A 21 7.297 -3.530 -2.303 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.414 -5.656 -1.953 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.567 -5.539 -3.034 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.666 -4.255 -2.476 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.317 -5.648 -1.425 1.00 10.00 H new ATOM 349 N TRP A 22 7.999 -1.120 -1.151 1.00 10.00 N ATOM 350 CA TRP A 22 8.538 0.206 -1.588 1.00 10.00 C ATOM 351 C TRP A 22 9.396 0.813 -0.477 1.00 10.00 C ATOM 352 O TRP A 22 10.485 1.298 -0.716 1.00 10.00 O ATOM 353 CB TRP A 22 7.303 1.076 -1.842 1.00 10.00 C ATOM 354 CG TRP A 22 7.617 2.101 -2.884 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.309 1.996 -4.198 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.292 3.382 -2.723 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.754 3.132 -4.852 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.367 4.015 -3.985 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.842 4.047 -1.613 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.966 5.265 -4.142 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.446 5.306 -1.767 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.508 5.913 -3.028 1.00 10.00 C ATOM 0 H TRP A 22 6.982 -1.196 -1.165 1.00 10.00 H new ATOM 0 HA TRP A 22 9.167 0.124 -2.474 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.469 0.455 -2.168 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.994 1.565 -0.918 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.800 1.163 -4.660 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.643 3.297 -5.852 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.800 3.587 -0.637 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.011 5.729 -5.116 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.865 5.809 -0.908 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.974 6.881 -3.140 1.00 10.00 H new ATOM 373 N LEU A 23 8.907 0.783 0.739 1.00 10.00 N ATOM 374 CA LEU A 23 9.686 1.351 1.884 1.00 10.00 C ATOM 375 C LEU A 23 10.971 0.543 2.104 1.00 10.00 C ATOM 376 O LEU A 23 12.025 1.099 2.350 1.00 10.00 O ATOM 377 CB LEU A 23 8.759 1.237 3.104 1.00 10.00 C ATOM 378 CG LEU A 23 7.953 2.533 3.284 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.899 3.691 3.609 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.178 2.854 2.000 1.00 10.00 C ATOM 0 H LEU A 23 8.000 0.389 0.988 1.00 10.00 H new ATOM 0 HA LEU A 23 9.987 2.383 1.702 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.081 0.394 2.976 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.348 1.040 4.000 1.00 10.00 H new ATOM 0 HG LEU A 23 7.248 2.397 4.104 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.322 4.607 3.736 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.439 3.472 4.530 1.00 10.00 H new ATOM 0 HD13 LEU A 23 9.610 3.820 2.793 1.00 10.00 H new ATOM 0 HD21 LEU A 23 6.610 3.774 2.138 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.878 2.980 1.174 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.494 2.036 1.774 1.00 10.00 H new ATOM 392 N LYS A 24 10.895 -0.767 2.006 1.00 10.00 N ATOM 393 CA LYS A 24 12.119 -1.608 2.199 1.00 10.00 C ATOM 394 C LYS A 24 13.055 -1.459 0.993 1.00 10.00 C ATOM 395 O LYS A 24 14.261 -1.529 1.126 1.00 10.00 O ATOM 396 CB LYS A 24 11.609 -3.046 2.312 1.00 10.00 C ATOM 397 CG LYS A 24 12.694 -3.926 2.941 1.00 10.00 C ATOM 398 CD LYS A 24 12.690 -5.303 2.270 1.00 10.00 C ATOM 399 CE LYS A 24 12.867 -6.391 3.333 1.00 10.00 C ATOM 400 NZ LYS A 24 12.764 -7.680 2.592 1.00 10.00 N ATOM 0 H LYS A 24 10.041 -1.286 1.802 1.00 10.00 H new ATOM 0 HA LYS A 24 12.686 -1.313 3.082 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.705 -3.075 2.920 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.343 -3.427 1.326 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.671 -3.456 2.825 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.516 -4.031 4.011 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.754 -5.454 1.732 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.493 -5.364 1.535 1.00 10.00 H new ATOM 0 HE2 LYS A 24 13.831 -6.300 3.833 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.100 -6.317 4.104 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 12.876 -8.472 3.256 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 11.833 -7.743 2.132 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.511 -7.726 1.870 1.00 10.00 H new ATOM 414 N ALA A 25 12.507 -1.251 -0.181 1.00 10.00 N ATOM 415 CA ALA A 25 13.362 -1.089 -1.398 1.00 10.00 C ATOM 416 C ALA A 25 14.117 0.246 -1.341 1.00 10.00 C ATOM 417 O ALA A 25 15.259 0.336 -1.749 1.00 10.00 O ATOM 418 CB ALA A 25 12.387 -1.103 -2.578 1.00 10.00 C ATOM 0 H ALA A 25 11.503 -1.187 -0.348 1.00 10.00 H new ATOM 0 HA ALA A 25 14.111 -1.876 -1.481 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.941 -0.988 -3.509 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.846 -2.049 -2.592 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.678 -0.281 -2.474 1.00 10.00 H new ATOM 424 N LYS A 26 13.489 1.280 -0.836 1.00 10.00 N ATOM 425 CA LYS A 26 14.168 2.611 -0.749 1.00 10.00 C ATOM 426 C LYS A 26 15.180 2.627 0.408 1.00 10.00 C ATOM 427 O LYS A 26 16.215 3.261 0.321 1.00 10.00 O ATOM 428 CB LYS A 26 13.042 3.617 -0.491 1.00 10.00 C ATOM 429 CG LYS A 26 13.616 5.038 -0.490 1.00 10.00 C ATOM 430 CD LYS A 26 12.808 5.922 -1.447 1.00 10.00 C ATOM 431 CE LYS A 26 13.728 6.977 -2.072 1.00 10.00 C ATOM 432 NZ LYS A 26 13.902 8.022 -1.021 1.00 10.00 N ATOM 0 H LYS A 26 12.534 1.260 -0.480 1.00 10.00 H new ATOM 0 HA LYS A 26 14.726 2.844 -1.656 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.274 3.524 -1.259 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.564 3.406 0.465 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.585 5.453 0.518 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.663 5.018 -0.794 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.355 5.311 -2.228 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.993 6.408 -0.910 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.686 6.543 -2.358 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.287 7.398 -2.975 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 14.493 8.793 -1.392 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.972 8.399 -0.749 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.362 7.603 -0.188 1.00 10.00 H new