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 16 GLN : amide:sc= -0.0482 X(o=-0.048,f=-0.39) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= 0.494 (180deg=0.43) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 249 N GLN A 16 1.081 -1.872 -2.993 1.00 0.00 N ATOM 250 CA GLN A 16 0.447 -2.579 -1.877 1.00 0.00 C ATOM 251 C GLN A 16 0.459 -1.730 -0.604 1.00 0.00 C ATOM 252 O GLN A 16 -0.564 -1.659 0.070 1.00 0.00 O ATOM 253 CB GLN A 16 1.160 -3.915 -1.619 1.00 0.00 C ATOM 254 CG GLN A 16 1.033 -4.892 -2.787 1.00 0.00 C ATOM 255 CD GLN A 16 -0.384 -5.430 -2.900 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.055 -5.755 -1.927 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.917 -5.519 -4.089 1.00 0.00 N ATOM 0 HA GLN A 16 -0.591 -2.771 -2.150 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.215 -3.726 -1.423 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.747 -4.374 -0.721 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.310 -4.392 -3.715 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.729 -5.719 -2.650 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.376 -5.254 -4.912 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.875 -5.854 -4.195 1.00 0.00 H new ATOM 266 N MET A 17 1.561 -1.045 -0.286 1.00 0.00 N ATOM 267 CA MET A 17 1.658 -0.183 0.902 1.00 0.00 C ATOM 268 C MET A 17 0.686 1.004 0.859 1.00 0.00 C ATOM 269 O MET A 17 0.077 1.355 1.870 1.00 0.00 O ATOM 270 CB MET A 17 3.098 0.322 1.043 1.00 0.00 C ATOM 271 CG MET A 17 4.074 -0.818 1.344 1.00 0.00 C ATOM 272 SD MET A 17 5.674 -0.283 2.019 1.00 0.00 S ATOM 273 CE MET A 17 6.430 0.458 0.545 1.00 0.00 C ATOM 0 H MET A 17 2.414 -1.071 -0.844 1.00 0.00 H new ATOM 0 HA MET A 17 1.378 -0.784 1.767 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.399 0.824 0.124 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.147 1.062 1.841 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.606 -1.502 2.052 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.251 -1.380 0.427 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.422 0.835 0.795 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.515 -0.296 -0.238 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.808 1.280 0.191 1.00 0.00 H new ATOM 283 N ALA A 18 0.474 1.567 -0.330 1.00 0.00 N ATOM 284 CA ALA A 18 -0.566 2.570 -0.593 1.00 0.00 C ATOM 285 C ALA A 18 -1.996 2.064 -0.291 1.00 0.00 C ATOM 286 O ALA A 18 -2.882 2.861 0.030 1.00 0.00 O ATOM 287 CB ALA A 18 -0.426 3.055 -2.040 1.00 0.00 C ATOM 0 H ALA A 18 1.028 1.337 -1.155 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.416 3.404 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.193 3.801 -2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.560 3.498 -2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.545 2.211 -2.720 1.00 0.00 H new ATOM 293 N VAL A 19 -2.218 0.744 -0.337 1.00 0.00 N ATOM 294 CA VAL A 19 -3.479 0.087 0.048 1.00 0.00 C ATOM 295 C VAL A 19 -3.553 -0.170 1.559 1.00 0.00 C ATOM 296 O VAL A 19 -4.599 0.107 2.143 1.00 0.00 O ATOM 297 CB VAL A 19 -3.692 -1.192 -0.789 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.817 -2.090 -0.275 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.000 -0.811 -2.240 1.00 0.00 C ATOM 0 H VAL A 19 -1.507 0.083 -0.651 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.303 0.764 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.765 -1.760 -0.709 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.904 -2.967 -0.916 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.594 -2.406 0.744 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.757 -1.538 -0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.150 -1.715 -2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.904 -0.203 -2.272 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.166 -0.244 -2.652 1.00 0.00 H new ATOM 309 N LYS A 20 -2.465 -0.583 2.240 1.00 0.00 N ATOM 310 CA LYS A 20 -2.426 -0.645 3.726 1.00 0.00 C ATOM 311 C LYS A 20 -2.826 0.692 4.351 1.00 0.00 C ATOM 312 O LYS A 20 -3.576 0.730 5.327 1.00 0.00 O ATOM 313 CB LYS A 20 -1.034 -1.025 4.268 1.00 0.00 C ATOM 314 CG LYS A 20 -0.723 -2.525 4.291 1.00 0.00 C ATOM 315 CD LYS A 20 -0.526 -3.139 2.915 1.00 0.00 C ATOM 316 CE LYS A 20 -1.836 -3.759 2.438 1.00 0.00 C ATOM 317 NZ LYS A 20 -1.746 -4.234 1.034 1.00 0.00 N ATOM 0 H LYS A 20 -1.599 -0.880 1.790 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.139 -1.421 4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.278 -0.524 3.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.939 -0.636 5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.178 -2.689 4.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.536 -3.046 4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.195 -2.377 2.210 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.255 -3.899 2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.100 -4.594 3.087 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.637 -3.024 2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.696 -4.475 0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.340 -3.484 0.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.138 -5.077 0.991 1.00 0.00 H new ATOM 331 N LYS A 21 -2.359 1.787 3.747 1.00 0.00 N ATOM 332 CA LYS A 21 -2.694 3.168 4.146 1.00 0.00 C ATOM 333 C LYS A 21 -4.185 3.517 3.997 1.00 0.00 C ATOM 334 O LYS A 21 -4.683 4.351 4.755 1.00 0.00 O ATOM 335 CB LYS A 21 -1.801 4.142 3.367 1.00 0.00 C ATOM 336 CG LYS A 21 -0.352 4.080 3.880 1.00 0.00 C ATOM 337 CD LYS A 21 0.603 4.743 2.887 1.00 0.00 C ATOM 338 CE LYS A 21 2.031 4.739 3.442 1.00 0.00 C ATOM 339 NZ LYS A 21 2.978 5.415 2.520 1.00 0.00 N ATOM 0 H LYS A 21 -1.724 1.744 2.950 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.499 3.258 5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.827 3.897 2.305 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.185 5.157 3.470 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.282 4.578 4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.060 3.041 4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.574 4.214 1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.284 5.767 2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.047 5.238 4.411 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.355 3.711 3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.935 5.393 2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.981 4.923 1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.683 6.403 2.382 1.00 0.00 H new ATOM 353 N TYR A 22 -4.917 2.861 3.092 1.00 0.00 N ATOM 354 CA TYR A 22 -6.380 2.963 3.003 1.00 0.00 C ATOM 355 C TYR A 22 -7.099 2.068 4.023 1.00 0.00 C ATOM 356 O TYR A 22 -8.035 2.549 4.660 1.00 0.00 O ATOM 357 CB TYR A 22 -6.853 2.683 1.572 1.00 0.00 C ATOM 358 CG TYR A 22 -8.347 2.437 1.451 1.00 0.00 C ATOM 359 CD1 TYR A 22 -9.248 3.519 1.513 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.835 1.120 1.335 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.637 3.286 1.463 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.223 0.884 1.287 1.00 0.00 C ATOM 363 CZ TYR A 22 -11.127 1.966 1.353 1.00 0.00 C ATOM 364 OH TYR A 22 -12.467 1.730 1.310 1.00 0.00 O ATOM 0 H TYR A 22 -4.509 2.239 2.394 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.649 3.988 3.259 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.582 3.528 0.939 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.320 1.813 1.188 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.873 4.528 1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.145 0.291 1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.326 4.116 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.596 -0.126 1.200 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.627 0.766 1.232 1.00 0.00 H new ATOM 374 N LEU A 23 -6.661 0.825 4.274 1.00 0.00 N ATOM 375 CA LEU A 23 -7.199 0.035 5.393 1.00 0.00 C ATOM 376 C LEU A 23 -7.057 0.771 6.734 1.00 0.00 C ATOM 377 O LEU A 23 -8.009 0.844 7.511 1.00 0.00 O ATOM 378 CB LEU A 23 -6.577 -1.377 5.463 1.00 0.00 C ATOM 379 CG LEU A 23 -7.059 -2.417 4.430 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.570 -2.385 4.206 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.403 -2.247 3.067 1.00 0.00 C ATOM 0 H LEU A 23 -5.945 0.349 3.725 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.264 -0.091 5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.497 -1.275 5.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.765 -1.779 6.459 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.769 -3.371 4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.845 -3.140 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.082 -2.593 5.146 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.863 -1.400 3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.782 -3.007 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.634 -1.257 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.323 -2.355 3.167 1.00 0.00 H new ATOM 393 N ALA A 24 -5.910 1.405 6.963 1.00 0.00 N ATOM 394 CA ALA A 24 -5.668 2.263 8.122 1.00 0.00 C ATOM 395 C ALA A 24 -6.645 3.453 8.221 1.00 0.00 C ATOM 396 O ALA A 24 -7.044 3.836 9.323 1.00 0.00 O ATOM 397 CB ALA A 24 -4.214 2.742 8.078 1.00 0.00 C ATOM 0 H ALA A 24 -5.107 1.336 6.337 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.847 1.673 9.021 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.016 3.384 8.936 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.546 1.881 8.107 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.043 3.302 7.159 1.00 0.00 H new ATOM 403 N ALA A 25 -7.074 4.011 7.086 1.00 0.00 N ATOM 404 CA ALA A 25 -8.077 5.075 7.030 1.00 0.00 C ATOM 405 C ALA A 25 -9.481 4.625 7.487 1.00 0.00 C ATOM 406 O ALA A 25 -10.201 5.411 8.109 1.00 0.00 O ATOM 407 CB ALA A 25 -8.108 5.655 5.607 1.00 0.00 C ATOM 0 H ALA A 25 -6.729 3.732 6.168 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.783 5.847 7.742 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.853 6.449 5.554 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.127 6.060 5.358 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.366 4.868 4.899 1.00 0.00 H new ATOM 413 N VAL A 26 -9.864 3.366 7.236 1.00 0.00 N ATOM 414 CA VAL A 26 -11.165 2.810 7.691 1.00 0.00 C ATOM 415 C VAL A 26 -11.100 2.376 9.150 1.00 0.00 C ATOM 416 O VAL A 26 -12.058 2.570 9.900 1.00 0.00 O ATOM 417 CB VAL A 26 -11.735 1.676 6.800 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.159 1.702 5.387 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.552 0.232 7.301 1.00 0.00 C ATOM 0 H VAL A 26 -9.292 2.701 6.716 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.872 3.634 7.592 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.799 1.910 6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.590 0.888 4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.399 2.654 4.914 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.077 1.582 5.433 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.995 -0.460 6.585 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.489 0.015 7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.042 0.118 8.268 1.00 0.00 H new ATOM 429 N LEU A 27 -9.951 1.845 9.568 1.00 0.00 N ATOM 430 CA LEU A 27 -9.631 1.566 10.973 1.00 0.00 C ATOM 431 C LEU A 27 -9.642 2.846 11.823 1.00 0.00 C ATOM 432 O LEU A 27 -10.034 2.811 12.987 1.00 0.00 O ATOM 433 CB LEU A 27 -8.261 0.874 11.022 1.00 0.00 C ATOM 434 CG LEU A 27 -8.285 -0.666 10.971 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.267 -1.286 9.973 1.00 0.00 C ATOM 436 CD2 LEU A 27 -6.885 -1.143 10.594 1.00 0.00 C ATOM 0 H LEU A 27 -9.199 1.590 8.928 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.393 0.912 11.398 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.662 1.237 10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.753 1.181 11.936 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.617 -0.987 11.958 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.199 -2.373 10.023 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.282 -0.975 10.220 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.020 -0.953 8.965 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.871 -2.232 10.550 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.612 -0.737 9.620 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.170 -0.801 11.343 1.00 0.00 H new ATOM 448 N GLY A 28 -9.299 3.989 11.227 1.00 0.00 N ATOM 449 CA GLY A 28 -9.444 5.319 11.823 1.00 0.00 C ATOM 450 C GLY A 28 -10.864 5.659 12.287 1.00 0.00 C ATOM 451 O GLY A 28 -11.021 6.304 13.324 1.00 0.00 O ATOM 0 H GLY A 28 -8.901 4.016 10.288 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.769 5.396 12.675 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.125 6.065 11.095 1.00 0.00 H new