USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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= -0.0631 K(o=-0.063,f=-2.8!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.070 -2.376 -2.829 1.00 0.00 N ATOM 250 CA GLN A 16 0.452 -3.103 -1.715 1.00 0.00 C ATOM 251 C GLN A 16 0.497 -2.284 -0.417 1.00 0.00 C ATOM 252 O GLN A 16 -0.481 -2.258 0.330 1.00 0.00 O ATOM 253 CB GLN A 16 1.155 -4.456 -1.516 1.00 0.00 C ATOM 254 CG GLN A 16 1.091 -5.401 -2.727 1.00 0.00 C ATOM 255 CD GLN A 16 -0.264 -6.085 -2.912 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.332 -5.554 -2.633 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.275 -7.310 -3.386 1.00 0.00 N ATOM 0 HA GLN A 16 -0.595 -3.275 -1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.201 -4.273 -1.271 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.709 -4.958 -0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.327 -4.836 -3.629 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.861 -6.165 -2.619 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.602 -7.772 -3.625 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.161 -7.799 -3.515 1.00 0.00 H new ATOM 266 N MET A 17 1.590 -1.554 -0.169 1.00 0.00 N ATOM 267 CA MET A 17 1.726 -0.661 0.988 1.00 0.00 C ATOM 268 C MET A 17 0.709 0.484 0.959 1.00 0.00 C ATOM 269 O MET A 17 0.065 0.774 1.966 1.00 0.00 O ATOM 270 CB MET A 17 3.150 -0.100 1.042 1.00 0.00 C ATOM 271 CG MET A 17 4.183 -1.206 1.250 1.00 0.00 C ATOM 272 SD MET A 17 5.891 -0.620 1.406 1.00 0.00 S ATOM 273 CE MET A 17 6.729 -2.224 1.531 1.00 0.00 C ATOM 0 H MET A 17 2.413 -1.566 -0.771 1.00 0.00 H new ATOM 0 HA MET A 17 1.525 -1.248 1.884 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.367 0.432 0.116 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.225 0.626 1.852 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.921 -1.766 2.148 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.126 -1.901 0.412 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.803 -2.067 1.634 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.356 -2.763 2.402 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.533 -2.808 0.632 1.00 0.00 H new ATOM 283 N ALA A 18 0.517 1.088 -0.215 1.00 0.00 N ATOM 284 CA ALA A 18 -0.499 2.117 -0.450 1.00 0.00 C ATOM 285 C ALA A 18 -1.923 1.615 -0.143 1.00 0.00 C ATOM 286 O ALA A 18 -2.722 2.333 0.462 1.00 0.00 O ATOM 287 CB ALA A 18 -0.377 2.629 -1.890 1.00 0.00 C ATOM 0 H ALA A 18 1.072 0.873 -1.043 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.319 2.942 0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.132 3.395 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.615 3.054 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.528 1.802 -2.584 1.00 0.00 H new ATOM 293 N VAL A 19 -2.221 0.358 -0.483 1.00 0.00 N ATOM 294 CA VAL A 19 -3.475 -0.317 -0.107 1.00 0.00 C ATOM 295 C VAL A 19 -3.598 -0.470 1.414 1.00 0.00 C ATOM 296 O VAL A 19 -4.641 -0.114 1.962 1.00 0.00 O ATOM 297 CB VAL A 19 -3.628 -1.659 -0.852 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.813 -2.494 -0.358 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.831 -1.401 -2.351 1.00 0.00 C ATOM 0 H VAL A 19 -1.594 -0.229 -1.033 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.306 0.315 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.713 -2.218 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.863 -3.424 -0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.683 -2.719 0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.737 -1.933 -0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.938 -2.352 -2.873 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.730 -0.802 -2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.969 -0.865 -2.748 1.00 0.00 H new ATOM 309 N LYS A 20 -2.548 -0.905 2.131 1.00 0.00 N ATOM 310 CA LYS A 20 -2.601 -1.074 3.609 1.00 0.00 C ATOM 311 C LYS A 20 -2.932 0.237 4.311 1.00 0.00 C ATOM 312 O LYS A 20 -3.675 0.270 5.291 1.00 0.00 O ATOM 313 CB LYS A 20 -1.287 -1.614 4.203 1.00 0.00 C ATOM 314 CG LYS A 20 -0.671 -2.860 3.565 1.00 0.00 C ATOM 315 CD LYS A 20 -1.655 -3.861 2.978 1.00 0.00 C ATOM 316 CE LYS A 20 -2.360 -4.572 4.124 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.304 -5.611 3.639 1.00 0.00 N ATOM 0 H LYS A 20 -1.648 -1.148 1.718 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.390 -1.806 3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.547 -0.815 4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.460 -1.829 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.009 -2.542 2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.069 -3.370 4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.381 -3.352 2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.133 -4.582 2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.618 -5.033 4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.902 -3.842 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.762 -6.070 4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.028 -5.169 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.784 -6.323 3.087 1.00 0.00 H new ATOM 331 N LYS A 21 -2.390 1.318 3.758 1.00 0.00 N ATOM 332 CA LYS A 21 -2.599 2.702 4.214 1.00 0.00 C ATOM 333 C LYS A 21 -4.035 3.191 3.990 1.00 0.00 C ATOM 334 O LYS A 21 -4.551 3.937 4.821 1.00 0.00 O ATOM 335 CB LYS A 21 -1.575 3.625 3.539 1.00 0.00 C ATOM 336 CG LYS A 21 -0.155 3.354 4.066 1.00 0.00 C ATOM 337 CD LYS A 21 0.937 3.908 3.146 1.00 0.00 C ATOM 338 CE LYS A 21 0.836 5.419 2.912 1.00 0.00 C ATOM 339 NZ LYS A 21 1.162 6.204 4.131 1.00 0.00 N ATOM 0 H LYS A 21 -1.770 1.260 2.950 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.446 2.726 5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.601 3.475 2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.842 4.666 3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.049 3.798 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.015 2.279 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.912 3.680 3.576 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.885 3.396 2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.513 5.705 2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.173 5.666 2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.080 7.220 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.501 5.952 4.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.134 5.990 4.432 1.00 0.00 H new ATOM 353 N TYR A 22 -4.713 2.730 2.936 1.00 0.00 N ATOM 354 CA TYR A 22 -6.147 2.973 2.744 1.00 0.00 C ATOM 355 C TYR A 22 -7.017 2.169 3.726 1.00 0.00 C ATOM 356 O TYR A 22 -7.948 2.740 4.290 1.00 0.00 O ATOM 357 CB TYR A 22 -6.557 2.697 1.291 1.00 0.00 C ATOM 358 CG TYR A 22 -6.023 3.673 0.250 1.00 0.00 C ATOM 359 CD1 TYR A 22 -6.146 5.067 0.441 1.00 0.00 C ATOM 360 CD2 TYR A 22 -5.446 3.188 -0.940 1.00 0.00 C ATOM 361 CE1 TYR A 22 -5.661 5.963 -0.531 1.00 0.00 C ATOM 362 CE2 TYR A 22 -4.959 4.079 -1.916 1.00 0.00 C ATOM 363 CZ TYR A 22 -5.061 5.472 -1.711 1.00 0.00 C ATOM 364 OH TYR A 22 -4.596 6.343 -2.647 1.00 0.00 O ATOM 0 H TYR A 22 -4.285 2.179 2.192 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.323 4.027 2.960 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.224 1.694 1.025 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.646 2.697 1.235 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.614 5.448 1.337 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.376 2.123 -1.105 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.748 7.028 -0.374 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.508 3.697 -2.820 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.212 5.843 -3.397 1.00 0.00 H new ATOM 374 N LEU A 23 -6.709 0.894 4.012 1.00 0.00 N ATOM 375 CA LEU A 23 -7.366 0.151 5.100 1.00 0.00 C ATOM 376 C LEU A 23 -7.177 0.828 6.468 1.00 0.00 C ATOM 377 O LEU A 23 -8.129 0.974 7.236 1.00 0.00 O ATOM 378 CB LEU A 23 -6.898 -1.321 5.144 1.00 0.00 C ATOM 379 CG LEU A 23 -7.484 -2.285 4.090 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.976 -2.069 3.841 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.790 -2.179 2.739 1.00 0.00 C ATOM 0 H LEU A 23 -6.008 0.355 3.504 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.434 0.160 4.881 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.813 -1.332 5.044 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.132 -1.719 6.131 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.318 -3.271 4.524 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.326 -2.778 3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.526 -2.223 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.142 -1.052 3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.245 -2.880 2.040 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.895 -1.164 2.355 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.732 -2.416 2.854 1.00 0.00 H new ATOM 393 N ALA A 24 -5.968 1.311 6.747 1.00 0.00 N ATOM 394 CA ALA A 24 -5.658 2.068 7.961 1.00 0.00 C ATOM 395 C ALA A 24 -6.435 3.395 8.061 1.00 0.00 C ATOM 396 O ALA A 24 -6.813 3.807 9.159 1.00 0.00 O ATOM 397 CB ALA A 24 -4.146 2.304 8.023 1.00 0.00 C ATOM 0 H ALA A 24 -5.165 1.187 6.130 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.979 1.478 8.819 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.902 2.867 8.924 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.629 1.345 8.044 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.829 2.868 7.146 1.00 0.00 H new ATOM 403 N ALA A 25 -6.725 4.046 6.932 1.00 0.00 N ATOM 404 CA ALA A 25 -7.551 5.253 6.888 1.00 0.00 C ATOM 405 C ALA A 25 -9.010 5.017 7.319 1.00 0.00 C ATOM 406 O ALA A 25 -9.601 5.895 7.953 1.00 0.00 O ATOM 407 CB ALA A 25 -7.480 5.857 5.479 1.00 0.00 C ATOM 0 H ALA A 25 -6.390 3.747 6.016 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.147 5.955 7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.093 6.757 5.438 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.446 6.111 5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.850 5.133 4.753 1.00 0.00 H new ATOM 413 N VAL A 26 -9.593 3.842 7.034 1.00 0.00 N ATOM 414 CA VAL A 26 -10.972 3.506 7.469 1.00 0.00 C ATOM 415 C VAL A 26 -11.019 3.207 8.963 1.00 0.00 C ATOM 416 O VAL A 26 -11.933 3.647 9.658 1.00 0.00 O ATOM 417 CB VAL A 26 -11.669 2.391 6.651 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.052 2.225 5.264 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.704 0.983 7.266 1.00 0.00 C ATOM 0 H VAL A 26 -9.135 3.102 6.503 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.555 4.404 7.262 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.692 2.766 6.626 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.573 1.432 4.727 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.144 3.160 4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.998 1.964 5.363 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.221 0.303 6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.685 0.631 7.427 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.231 1.015 8.219 1.00 0.00 H new ATOM 429 N LEU A 27 -9.991 2.525 9.473 1.00 0.00 N ATOM 430 CA LEU A 27 -9.770 2.343 10.913 1.00 0.00 C ATOM 431 C LEU A 27 -9.586 3.702 11.622 1.00 0.00 C ATOM 432 O LEU A 27 -10.067 3.904 12.739 1.00 0.00 O ATOM 433 CB LEU A 27 -8.538 1.438 11.088 1.00 0.00 C ATOM 434 CG LEU A 27 -8.817 -0.076 11.136 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.787 -0.607 10.077 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.490 -0.805 10.930 1.00 0.00 C ATOM 0 H LEU A 27 -9.280 2.078 8.894 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.639 1.873 11.374 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.847 1.635 10.268 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.029 1.724 12.009 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.286 -0.255 12.103 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.910 -1.683 10.203 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.753 -0.115 10.189 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.389 -0.402 9.083 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.658 -1.882 10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.070 -0.530 9.963 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.794 -0.525 11.721 1.00 0.00 H new ATOM 448 N GLY A 28 -8.964 4.661 10.933 1.00 0.00 N ATOM 449 CA GLY A 28 -8.789 6.050 11.357 1.00 0.00 C ATOM 450 C GLY A 28 -10.090 6.836 11.547 1.00 0.00 C ATOM 451 O GLY A 28 -10.105 7.768 12.352 1.00 0.00 O ATOM 0 H GLY A 28 -8.549 4.480 10.019 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.235 6.061 12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.175 6.565 10.618 1.00 0.00 H new