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 X(o=0,f=-0.0018) USER MOD Single : A 17 MET CE :methyl -171:sc=-0.00427 (180deg=-0.123) 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 0.982 -1.907 -2.913 1.00 0.00 N ATOM 250 CA GLN A 16 0.520 -2.750 -1.802 1.00 0.00 C ATOM 251 C GLN A 16 0.501 -1.957 -0.486 1.00 0.00 C ATOM 252 O GLN A 16 -0.460 -2.048 0.279 1.00 0.00 O ATOM 253 CB GLN A 16 1.425 -3.988 -1.672 1.00 0.00 C ATOM 254 CG GLN A 16 1.505 -4.826 -2.960 1.00 0.00 C ATOM 255 CD GLN A 16 2.429 -6.031 -2.832 1.00 0.00 C ATOM 256 OE1 GLN A 16 2.385 -6.801 -1.880 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.290 -6.249 -3.799 1.00 0.00 N ATOM 0 HA GLN A 16 -0.498 -3.077 -2.013 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.429 -3.667 -1.393 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.055 -4.616 -0.862 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.505 -5.169 -3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.853 -4.194 -3.777 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.334 -5.613 -4.596 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.915 -7.054 -3.754 1.00 0.00 H new ATOM 266 N MET A 17 1.508 -1.110 -0.246 1.00 0.00 N ATOM 267 CA MET A 17 1.554 -0.198 0.899 1.00 0.00 C ATOM 268 C MET A 17 0.439 0.847 0.858 1.00 0.00 C ATOM 269 O MET A 17 -0.220 1.085 1.868 1.00 0.00 O ATOM 270 CB MET A 17 2.916 0.500 0.937 1.00 0.00 C ATOM 271 CG MET A 17 4.057 -0.446 1.317 1.00 0.00 C ATOM 272 SD MET A 17 3.968 -1.207 2.968 1.00 0.00 S ATOM 273 CE MET A 17 4.022 0.259 4.038 1.00 0.00 C ATOM 0 H MET A 17 2.326 -1.039 -0.852 1.00 0.00 H new ATOM 0 HA MET A 17 1.406 -0.792 1.801 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.123 0.937 -0.040 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.878 1.322 1.652 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.099 -1.244 0.576 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.995 0.105 1.246 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.137 -0.052 5.076 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.866 0.887 3.752 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.096 0.824 3.929 1.00 0.00 H new ATOM 283 N ALA A 18 0.185 1.427 -0.317 1.00 0.00 N ATOM 284 CA ALA A 18 -0.913 2.374 -0.543 1.00 0.00 C ATOM 285 C ALA A 18 -2.293 1.778 -0.197 1.00 0.00 C ATOM 286 O ALA A 18 -3.167 2.473 0.328 1.00 0.00 O ATOM 287 CB ALA A 18 -0.859 2.862 -1.995 1.00 0.00 C ATOM 0 H ALA A 18 0.744 1.250 -1.152 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.781 3.220 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.672 3.567 -2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.096 3.355 -2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.963 2.011 -2.669 1.00 0.00 H new ATOM 293 N VAL A 19 -2.469 0.474 -0.429 1.00 0.00 N ATOM 294 CA VAL A 19 -3.641 -0.297 0.011 1.00 0.00 C ATOM 295 C VAL A 19 -3.668 -0.456 1.535 1.00 0.00 C ATOM 296 O VAL A 19 -4.695 -0.149 2.140 1.00 0.00 O ATOM 297 CB VAL A 19 -3.695 -1.650 -0.724 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.718 -2.628 -0.146 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.032 -1.418 -2.201 1.00 0.00 C ATOM 0 H VAL A 19 -1.788 -0.089 -0.938 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.542 0.257 -0.253 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.710 -2.100 -0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.696 -3.557 -0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.474 -2.836 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.714 -2.189 -0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.070 -2.376 -2.720 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.000 -0.924 -2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.266 -0.789 -2.655 1.00 0.00 H new ATOM 309 N LYS A 20 -2.560 -0.842 2.193 1.00 0.00 N ATOM 310 CA LYS A 20 -2.515 -1.003 3.672 1.00 0.00 C ATOM 311 C LYS A 20 -2.893 0.293 4.379 1.00 0.00 C ATOM 312 O LYS A 20 -3.639 0.301 5.359 1.00 0.00 O ATOM 313 CB LYS A 20 -1.132 -1.440 4.194 1.00 0.00 C ATOM 314 CG LYS A 20 -0.465 -2.650 3.536 1.00 0.00 C ATOM 315 CD LYS A 20 -1.405 -3.727 3.019 1.00 0.00 C ATOM 316 CE LYS A 20 -1.993 -4.464 4.213 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.884 -5.578 3.798 1.00 0.00 N ATOM 0 H LYS A 20 -1.676 -1.051 1.728 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.236 -1.790 3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.455 -0.591 4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.228 -1.650 5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.144 -2.297 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.214 -3.104 4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.199 -3.282 2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.868 -4.421 2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.185 -4.857 4.830 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.554 -3.763 4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.263 -6.053 4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.670 -5.201 3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.344 -6.261 3.230 1.00 0.00 H new ATOM 331 N LYS A 21 -2.390 1.389 3.817 1.00 0.00 N ATOM 332 CA LYS A 21 -2.666 2.773 4.238 1.00 0.00 C ATOM 333 C LYS A 21 -4.145 3.155 4.108 1.00 0.00 C ATOM 334 O LYS A 21 -4.652 3.870 4.970 1.00 0.00 O ATOM 335 CB LYS A 21 -1.771 3.735 3.445 1.00 0.00 C ATOM 336 CG LYS A 21 -0.306 3.641 3.905 1.00 0.00 C ATOM 337 CD LYS A 21 0.678 4.238 2.893 1.00 0.00 C ATOM 338 CE LYS A 21 0.385 5.697 2.531 1.00 0.00 C ATOM 339 NZ LYS A 21 0.634 6.626 3.665 1.00 0.00 N ATOM 0 H LYS A 21 -1.752 1.343 3.023 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.434 2.849 5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.836 3.503 2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.129 4.757 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.196 4.158 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.051 2.595 4.078 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.687 4.170 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.659 3.637 1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.005 5.989 1.683 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.654 5.787 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.421 7.600 3.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.024 6.367 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.631 6.562 3.954 1.00 0.00 H new ATOM 353 N TYR A 22 -4.858 2.654 3.097 1.00 0.00 N ATOM 354 CA TYR A 22 -6.310 2.834 2.975 1.00 0.00 C ATOM 355 C TYR A 22 -7.099 1.985 3.986 1.00 0.00 C ATOM 356 O TYR A 22 -7.994 2.522 4.635 1.00 0.00 O ATOM 357 CB TYR A 22 -6.766 2.565 1.539 1.00 0.00 C ATOM 358 CG TYR A 22 -8.274 2.610 1.364 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.941 3.852 1.327 1.00 0.00 C ATOM 360 CD2 TYR A 22 -9.013 1.412 1.290 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.345 3.895 1.219 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.418 1.452 1.182 1.00 0.00 C ATOM 363 CZ TYR A 22 -11.087 2.697 1.149 1.00 0.00 C ATOM 364 OH TYR A 22 -12.442 2.746 1.049 1.00 0.00 O ATOM 0 H TYR A 22 -4.446 2.111 2.338 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.528 3.874 3.217 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.309 3.301 0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.401 1.586 1.228 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.375 4.770 1.381 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.502 0.461 1.316 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.854 4.847 1.190 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.982 0.533 1.125 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.800 1.835 1.010 1.00 0.00 H new ATOM 374 N LEU A 23 -6.751 0.709 4.208 1.00 0.00 N ATOM 375 CA LEU A 23 -7.332 -0.082 5.304 1.00 0.00 C ATOM 376 C LEU A 23 -7.144 0.589 6.675 1.00 0.00 C ATOM 377 O LEU A 23 -8.081 0.670 7.472 1.00 0.00 O ATOM 378 CB LEU A 23 -6.781 -1.526 5.306 1.00 0.00 C ATOM 379 CG LEU A 23 -7.353 -2.506 4.258 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.862 -2.373 4.064 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.714 -2.344 2.885 1.00 0.00 C ATOM 0 H LEU A 23 -6.070 0.202 3.643 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.406 -0.131 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.701 -1.475 5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.954 -1.951 6.295 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.118 -3.486 4.673 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.197 -3.090 3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.369 -2.571 5.008 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.098 -1.363 3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.156 -3.059 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.886 -1.331 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.642 -2.526 2.959 1.00 0.00 H new ATOM 393 N ALA A 24 -5.960 1.146 6.922 1.00 0.00 N ATOM 394 CA ALA A 24 -5.672 1.942 8.115 1.00 0.00 C ATOM 395 C ALA A 24 -6.470 3.259 8.180 1.00 0.00 C ATOM 396 O ALA A 24 -6.858 3.688 9.266 1.00 0.00 O ATOM 397 CB ALA A 24 -4.163 2.204 8.175 1.00 0.00 C ATOM 0 H ALA A 24 -5.163 1.056 6.292 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.992 1.371 8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.932 2.797 9.060 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.631 1.254 8.225 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.852 2.747 7.283 1.00 0.00 H new ATOM 403 N ALA A 25 -6.760 3.886 7.036 1.00 0.00 N ATOM 404 CA ALA A 25 -7.592 5.087 6.958 1.00 0.00 C ATOM 405 C ALA A 25 -9.055 4.854 7.380 1.00 0.00 C ATOM 406 O ALA A 25 -9.656 5.748 7.981 1.00 0.00 O ATOM 407 CB ALA A 25 -7.514 5.667 5.537 1.00 0.00 C ATOM 0 H ALA A 25 -6.419 3.569 6.129 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.194 5.803 7.677 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.133 6.562 5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.480 5.924 5.305 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.873 4.927 4.822 1.00 0.00 H new ATOM 413 N VAL A 26 -9.627 3.668 7.123 1.00 0.00 N ATOM 414 CA VAL A 26 -11.011 3.342 7.558 1.00 0.00 C ATOM 415 C VAL A 26 -11.069 3.105 9.063 1.00 0.00 C ATOM 416 O VAL A 26 -11.977 3.589 9.741 1.00 0.00 O ATOM 417 CB VAL A 26 -11.699 2.192 6.781 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.090 1.985 5.397 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.711 0.805 7.440 1.00 0.00 C ATOM 0 H VAL A 26 -9.161 2.914 6.618 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.596 4.227 7.306 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.726 2.556 6.752 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.605 1.169 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.196 2.899 4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.033 1.740 5.498 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.223 0.097 6.788 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.686 0.471 7.604 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.232 0.861 8.396 1.00 0.00 H new ATOM 429 N LEU A 27 -10.051 2.427 9.600 1.00 0.00 N ATOM 430 CA LEU A 27 -9.827 2.291 11.044 1.00 0.00 C ATOM 431 C LEU A 27 -9.627 3.668 11.704 1.00 0.00 C ATOM 432 O LEU A 27 -10.133 3.921 12.799 1.00 0.00 O ATOM 433 CB LEU A 27 -8.607 1.377 11.247 1.00 0.00 C ATOM 434 CG LEU A 27 -8.910 -0.130 11.361 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.903 -0.689 10.340 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.598 -0.887 11.170 1.00 0.00 C ATOM 0 H LEU A 27 -9.348 1.949 9.036 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.699 1.847 11.523 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.921 1.528 10.414 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.086 1.693 12.151 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.370 -0.262 12.340 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.041 -1.756 10.513 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.860 -0.178 10.445 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.517 -0.532 9.333 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.782 -1.959 11.246 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.186 -0.658 10.187 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.888 -0.585 11.940 1.00 0.00 H new ATOM 448 N GLY A 28 -8.970 4.592 10.997 1.00 0.00 N ATOM 449 CA GLY A 28 -8.822 6.000 11.361 1.00 0.00 C ATOM 450 C GLY A 28 -10.142 6.741 11.595 1.00 0.00 C ATOM 451 O GLY A 28 -10.200 7.593 12.484 1.00 0.00 O ATOM 0 H GLY A 28 -8.507 4.367 10.117 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.218 6.066 12.266 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.270 6.510 10.571 1.00 0.00 H new