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= -0.061 K(o=-0.061,f=-2.8!) USER MOD Single : A 17 MET CE :methyl 174:sc= 0 (180deg=-0.0199) 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 1.080 -1.985 -2.799 1.00 0.00 N ATOM 250 CA GLN A 16 0.523 -2.781 -1.700 1.00 0.00 C ATOM 251 C GLN A 16 0.536 -1.992 -0.383 1.00 0.00 C ATOM 252 O GLN A 16 -0.444 -2.025 0.358 1.00 0.00 O ATOM 253 CB GLN A 16 1.313 -4.094 -1.548 1.00 0.00 C ATOM 254 CG GLN A 16 1.295 -5.002 -2.788 1.00 0.00 C ATOM 255 CD GLN A 16 -0.013 -5.766 -2.983 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.112 -5.311 -2.687 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.048 -6.977 -3.489 1.00 0.00 N ATOM 0 HA GLN A 16 -0.514 -3.016 -1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.348 -3.853 -1.306 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.909 -4.650 -0.702 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.483 -4.394 -3.673 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.114 -5.718 -2.713 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.950 -7.378 -3.744 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.807 -7.516 -3.627 1.00 0.00 H new ATOM 266 N MET A 17 1.593 -1.213 -0.116 1.00 0.00 N ATOM 267 CA MET A 17 1.656 -0.315 1.042 1.00 0.00 C ATOM 268 C MET A 17 0.558 0.752 1.009 1.00 0.00 C ATOM 269 O MET A 17 -0.105 0.998 2.015 1.00 0.00 O ATOM 270 CB MET A 17 3.024 0.374 1.104 1.00 0.00 C ATOM 271 CG MET A 17 4.186 -0.600 1.302 1.00 0.00 C ATOM 272 SD MET A 17 5.788 0.209 1.586 1.00 0.00 S ATOM 273 CE MET A 17 5.595 0.724 3.317 1.00 0.00 C ATOM 0 H MET A 17 2.430 -1.189 -0.699 1.00 0.00 H new ATOM 0 HA MET A 17 1.504 -0.930 1.929 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.182 0.934 0.183 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.022 1.096 1.920 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.963 -1.248 2.149 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.264 -1.240 0.423 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.534 1.143 3.679 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.811 1.478 3.387 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.324 -0.139 3.925 1.00 0.00 H new ATOM 283 N ALA A 18 0.330 1.345 -0.164 1.00 0.00 N ATOM 284 CA ALA A 18 -0.727 2.334 -0.400 1.00 0.00 C ATOM 285 C ALA A 18 -2.135 1.783 -0.099 1.00 0.00 C ATOM 286 O ALA A 18 -2.992 2.499 0.426 1.00 0.00 O ATOM 287 CB ALA A 18 -0.618 2.840 -1.843 1.00 0.00 C ATOM 0 H ALA A 18 0.887 1.148 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.583 3.164 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.399 3.576 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.358 3.300 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.735 2.003 -2.532 1.00 0.00 H new ATOM 293 N VAL A 19 -2.357 0.494 -0.373 1.00 0.00 N ATOM 294 CA VAL A 19 -3.573 -0.236 0.016 1.00 0.00 C ATOM 295 C VAL A 19 -3.657 -0.406 1.536 1.00 0.00 C ATOM 296 O VAL A 19 -4.693 -0.074 2.111 1.00 0.00 O ATOM 297 CB VAL A 19 -3.654 -1.582 -0.732 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.743 -2.514 -0.198 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.929 -1.326 -2.218 1.00 0.00 C ATOM 0 H VAL A 19 -1.687 -0.084 -0.880 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.442 0.353 -0.277 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.694 -2.075 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.742 -3.441 -0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.549 -2.736 0.851 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.715 -2.030 -0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.986 -2.278 -2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.874 -0.793 -2.327 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.123 -0.725 -2.639 1.00 0.00 H new ATOM 309 N LYS A 20 -2.581 -0.834 2.223 1.00 0.00 N ATOM 310 CA LYS A 20 -2.590 -1.021 3.699 1.00 0.00 C ATOM 311 C LYS A 20 -2.957 0.273 4.414 1.00 0.00 C ATOM 312 O LYS A 20 -3.729 0.284 5.370 1.00 0.00 O ATOM 313 CB LYS A 20 -1.239 -1.502 4.262 1.00 0.00 C ATOM 314 CG LYS A 20 -0.568 -2.701 3.593 1.00 0.00 C ATOM 315 CD LYS A 20 -1.502 -3.753 3.019 1.00 0.00 C ATOM 316 CE LYS A 20 -2.135 -4.516 4.175 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.024 -5.609 3.705 1.00 0.00 N ATOM 0 H LYS A 20 -1.688 -1.059 1.784 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.338 -1.793 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.543 -0.664 4.221 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.384 -1.745 5.315 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.070 -2.333 2.790 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.083 -3.182 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.272 -3.283 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.952 -4.435 2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.350 -4.934 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.707 -3.825 4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.433 -6.101 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.789 -5.209 3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.474 -6.283 3.136 1.00 0.00 H new ATOM 331 N LYS A 21 -2.408 1.363 3.885 1.00 0.00 N ATOM 332 CA LYS A 21 -2.649 2.745 4.336 1.00 0.00 C ATOM 333 C LYS A 21 -4.102 3.198 4.146 1.00 0.00 C ATOM 334 O LYS A 21 -4.612 3.931 4.992 1.00 0.00 O ATOM 335 CB LYS A 21 -1.672 3.685 3.619 1.00 0.00 C ATOM 336 CG LYS A 21 -0.239 3.493 4.142 1.00 0.00 C ATOM 337 CD LYS A 21 0.768 4.128 3.181 1.00 0.00 C ATOM 338 CE LYS A 21 2.191 3.989 3.731 1.00 0.00 C ATOM 339 NZ LYS A 21 3.184 4.656 2.850 1.00 0.00 N ATOM 0 H LYS A 21 -1.758 1.314 3.101 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.473 2.780 5.411 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.700 3.495 2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.982 4.719 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.142 3.943 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.025 2.430 4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.700 3.649 2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.528 5.181 3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.240 4.423 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.442 2.933 3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.136 4.542 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.154 4.225 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.958 5.668 2.776 1.00 0.00 H new ATOM 353 N TYR A 22 -4.796 2.736 3.103 1.00 0.00 N ATOM 354 CA TYR A 22 -6.233 2.978 2.925 1.00 0.00 C ATOM 355 C TYR A 22 -7.095 2.134 3.877 1.00 0.00 C ATOM 356 O TYR A 22 -8.017 2.679 4.479 1.00 0.00 O ATOM 357 CB TYR A 22 -6.628 2.766 1.463 1.00 0.00 C ATOM 358 CG TYR A 22 -8.114 2.923 1.195 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.670 4.209 1.045 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.945 1.786 1.128 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.053 4.360 0.825 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.330 1.933 0.910 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.886 3.223 0.760 1.00 0.00 C ATOM 364 OH TYR A 22 -12.222 3.376 0.548 1.00 0.00 O ATOM 0 H TYR A 22 -4.378 2.182 2.355 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.428 4.018 3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.081 3.476 0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.317 1.768 1.155 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.034 5.081 1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.520 0.800 1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.476 5.347 0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.965 1.061 0.858 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.653 2.496 0.529 1.00 0.00 H new ATOM 374 N LEU A 23 -6.785 0.847 4.099 1.00 0.00 N ATOM 375 CA LEU A 23 -7.435 0.065 5.160 1.00 0.00 C ATOM 376 C LEU A 23 -7.264 0.722 6.538 1.00 0.00 C ATOM 377 O LEU A 23 -8.234 0.886 7.279 1.00 0.00 O ATOM 378 CB LEU A 23 -6.936 -1.398 5.167 1.00 0.00 C ATOM 379 CG LEU A 23 -7.518 -2.347 4.097 1.00 0.00 C ATOM 380 CD1 LEU A 23 -9.013 -2.146 3.856 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.830 -2.203 2.746 1.00 0.00 C ATOM 0 H LEU A 23 -6.091 0.329 3.560 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.503 0.049 4.941 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.852 -1.386 5.054 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.149 -1.823 6.148 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.341 -3.339 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.356 -2.845 3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.558 -2.325 4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.193 -1.125 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.280 -2.894 2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.948 -1.181 2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.769 -2.431 2.852 1.00 0.00 H new ATOM 393 N ALA A 24 -6.057 1.187 6.848 1.00 0.00 N ATOM 394 CA ALA A 24 -5.767 1.953 8.061 1.00 0.00 C ATOM 395 C ALA A 24 -6.537 3.284 8.141 1.00 0.00 C ATOM 396 O ALA A 24 -6.939 3.695 9.231 1.00 0.00 O ATOM 397 CB ALA A 24 -4.254 2.177 8.155 1.00 0.00 C ATOM 0 H ALA A 24 -5.239 1.041 6.256 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.112 1.371 8.916 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.026 2.747 9.056 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.745 1.214 8.197 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.913 2.730 7.280 1.00 0.00 H new ATOM 403 N ALA A 25 -6.795 3.938 7.007 1.00 0.00 N ATOM 404 CA ALA A 25 -7.604 5.153 6.945 1.00 0.00 C ATOM 405 C ALA A 25 -9.069 4.935 7.368 1.00 0.00 C ATOM 406 O ALA A 25 -9.641 5.808 8.027 1.00 0.00 O ATOM 407 CB ALA A 25 -7.504 5.758 5.535 1.00 0.00 C ATOM 0 H ALA A 25 -6.444 3.635 6.098 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.201 5.857 7.673 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.106 6.665 5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.464 6.000 5.316 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.870 5.038 4.803 1.00 0.00 H new ATOM 413 N VAL A 26 -9.671 3.778 7.059 1.00 0.00 N ATOM 414 CA VAL A 26 -11.062 3.470 7.477 1.00 0.00 C ATOM 415 C VAL A 26 -11.130 3.170 8.970 1.00 0.00 C ATOM 416 O VAL A 26 -12.022 3.652 9.668 1.00 0.00 O ATOM 417 CB VAL A 26 -11.764 2.357 6.657 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.151 2.187 5.268 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.807 0.947 7.271 1.00 0.00 C ATOM 0 H VAL A 26 -9.224 3.035 6.522 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.626 4.377 7.260 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.784 2.740 6.634 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.677 1.396 4.733 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.240 3.122 4.714 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.098 1.922 5.365 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.326 0.270 6.592 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.790 0.589 7.433 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.335 0.981 8.224 1.00 0.00 H new ATOM 429 N LEU A 27 -10.141 2.432 9.480 1.00 0.00 N ATOM 430 CA LEU A 27 -9.964 2.177 10.907 1.00 0.00 C ATOM 431 C LEU A 27 -9.724 3.475 11.690 1.00 0.00 C ATOM 432 O LEU A 27 -10.212 3.635 12.806 1.00 0.00 O ATOM 433 CB LEU A 27 -8.793 1.201 11.057 1.00 0.00 C ATOM 434 CG LEU A 27 -9.033 -0.167 10.392 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.750 -0.980 10.463 1.00 0.00 C ATOM 436 CD2 LEU A 27 -10.181 -0.927 11.045 1.00 0.00 C ATOM 0 H LEU A 27 -9.429 1.988 8.900 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.872 1.742 11.326 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.899 1.652 10.626 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.593 1.049 12.118 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.315 -0.001 9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.908 -1.951 9.995 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.954 -0.450 9.939 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.466 -1.122 11.506 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.314 -1.886 10.544 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.953 -1.096 12.097 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.098 -0.343 10.962 1.00 0.00 H new ATOM 448 N GLY A 28 -9.046 4.437 11.065 1.00 0.00 N ATOM 449 CA GLY A 28 -8.895 5.811 11.546 1.00 0.00 C ATOM 450 C GLY A 28 -10.215 6.557 11.754 1.00 0.00 C ATOM 451 O GLY A 28 -10.329 7.302 12.728 1.00 0.00 O ATOM 0 H GLY A 28 -8.569 4.276 10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.348 5.795 12.489 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.286 6.367 10.834 1.00 0.00 H new