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 Set 1.1: A 16 GLN : amide:sc= 0 K(o=0.53,f=-1.2) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -168:sc= 0.526 (180deg=0.452) USER MOD Single : A 17 MET CE :methyl -162:sc= 0 (180deg=-0.0576) 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 1.376 -1.842 -3.036 1.00 0.00 N ATOM 250 CA GLN A 16 0.813 -2.606 -1.917 1.00 0.00 C ATOM 251 C GLN A 16 0.693 -1.741 -0.662 1.00 0.00 C ATOM 252 O GLN A 16 -0.367 -1.722 -0.044 1.00 0.00 O ATOM 253 CB GLN A 16 1.694 -3.833 -1.626 1.00 0.00 C ATOM 254 CG GLN A 16 1.565 -4.922 -2.694 1.00 0.00 C ATOM 255 CD GLN A 16 0.329 -5.800 -2.501 1.00 0.00 C ATOM 256 OE1 GLN A 16 -0.634 -5.462 -1.822 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.316 -6.989 -3.060 1.00 0.00 N ATOM 0 HA GLN A 16 -0.187 -2.935 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.736 -3.519 -1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.422 -4.248 -0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.523 -4.456 -3.678 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.456 -5.549 -2.676 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.105 -7.293 -3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.484 -7.608 -2.924 1.00 0.00 H new ATOM 266 N MET A 17 1.734 -0.992 -0.299 1.00 0.00 N ATOM 267 CA MET A 17 1.742 -0.140 0.898 1.00 0.00 C ATOM 268 C MET A 17 0.721 0.997 0.822 1.00 0.00 C ATOM 269 O MET A 17 0.043 1.293 1.805 1.00 0.00 O ATOM 270 CB MET A 17 3.142 0.452 1.077 1.00 0.00 C ATOM 271 CG MET A 17 4.184 -0.567 1.528 1.00 0.00 C ATOM 272 SD MET A 17 3.944 -1.244 3.196 1.00 0.00 S ATOM 273 CE MET A 17 3.297 -2.887 2.773 1.00 0.00 C ATOM 0 H MET A 17 2.604 -0.957 -0.829 1.00 0.00 H new ATOM 0 HA MET A 17 1.467 -0.765 1.747 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.463 0.894 0.134 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.095 1.259 1.808 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.191 -1.393 0.817 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.168 -0.099 1.483 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.801 -3.318 3.643 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.582 -2.797 1.955 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.119 -3.534 2.467 1.00 0.00 H new ATOM 283 N ALA A 18 0.557 1.587 -0.362 1.00 0.00 N ATOM 284 CA ALA A 18 -0.499 2.561 -0.653 1.00 0.00 C ATOM 285 C ALA A 18 -1.909 2.010 -0.359 1.00 0.00 C ATOM 286 O ALA A 18 -2.794 2.756 0.064 1.00 0.00 O ATOM 287 CB ALA A 18 -0.360 3.019 -2.110 1.00 0.00 C ATOM 0 H ALA A 18 1.164 1.399 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.377 3.417 0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.141 3.744 -2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.617 3.479 -2.255 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.458 2.159 -2.773 1.00 0.00 H new ATOM 293 N VAL A 19 -2.106 0.698 -0.520 1.00 0.00 N ATOM 294 CA VAL A 19 -3.341 -0.010 -0.157 1.00 0.00 C ATOM 295 C VAL A 19 -3.438 -0.247 1.356 1.00 0.00 C ATOM 296 O VAL A 19 -4.482 0.076 1.923 1.00 0.00 O ATOM 297 CB VAL A 19 -3.471 -1.298 -0.995 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.541 -2.265 -0.497 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.773 -0.929 -2.450 1.00 0.00 C ATOM 0 H VAL A 19 -1.395 0.083 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.198 0.618 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.517 -1.816 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.566 -3.143 -1.142 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.309 -2.571 0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.513 -1.773 -0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.865 -1.838 -3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.707 -0.368 -2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.962 -0.317 -2.846 1.00 0.00 H new ATOM 309 N LYS A 20 -2.374 -0.692 2.055 1.00 0.00 N ATOM 310 CA LYS A 20 -2.367 -0.783 3.540 1.00 0.00 C ATOM 311 C LYS A 20 -2.771 0.539 4.188 1.00 0.00 C ATOM 312 O LYS A 20 -3.545 0.553 5.145 1.00 0.00 O ATOM 313 CB LYS A 20 -0.986 -1.172 4.108 1.00 0.00 C ATOM 314 CG LYS A 20 -0.679 -2.673 4.127 1.00 0.00 C ATOM 315 CD LYS A 20 -0.440 -3.270 2.752 1.00 0.00 C ATOM 316 CE LYS A 20 -1.737 -3.870 2.217 1.00 0.00 C ATOM 317 NZ LYS A 20 -1.604 -4.299 0.802 1.00 0.00 N ATOM 0 H LYS A 20 -1.504 -0.996 1.619 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.090 -1.563 3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.217 -0.669 3.522 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.911 -0.791 5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.202 -2.846 4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.509 -3.198 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.075 -2.502 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.331 -4.038 2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.022 -4.725 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.538 -3.136 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.545 -4.510 0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.163 -3.537 0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.010 -5.151 0.752 1.00 0.00 H new ATOM 331 N LYS A 21 -2.270 1.646 3.637 1.00 0.00 N ATOM 332 CA LYS A 21 -2.562 3.016 4.099 1.00 0.00 C ATOM 333 C LYS A 21 -4.040 3.403 3.956 1.00 0.00 C ATOM 334 O LYS A 21 -4.551 4.154 4.788 1.00 0.00 O ATOM 335 CB LYS A 21 -1.645 4.004 3.361 1.00 0.00 C ATOM 336 CG LYS A 21 -0.194 3.884 3.862 1.00 0.00 C ATOM 337 CD LYS A 21 0.818 4.521 2.905 1.00 0.00 C ATOM 338 CE LYS A 21 0.589 6.028 2.734 1.00 0.00 C ATOM 339 NZ LYS A 21 1.621 6.640 1.856 1.00 0.00 N ATOM 0 H LYS A 21 -1.635 1.621 2.839 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.359 3.057 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.681 3.809 2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.004 5.022 3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.111 4.359 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.053 2.831 3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.827 4.349 3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.752 4.033 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.400 6.201 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.606 6.513 3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.436 7.659 1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.562 6.496 2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.587 6.194 0.917 1.00 0.00 H new ATOM 353 N TYR A 22 -4.748 2.862 2.961 1.00 0.00 N ATOM 354 CA TYR A 22 -6.195 3.042 2.805 1.00 0.00 C ATOM 355 C TYR A 22 -7.007 2.125 3.735 1.00 0.00 C ATOM 356 O TYR A 22 -7.982 2.596 4.319 1.00 0.00 O ATOM 357 CB TYR A 22 -6.613 2.846 1.343 1.00 0.00 C ATOM 358 CG TYR A 22 -6.550 4.101 0.481 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.354 4.838 0.361 1.00 0.00 C ATOM 360 CD2 TYR A 22 -7.704 4.536 -0.204 1.00 0.00 C ATOM 361 CE1 TYR A 22 -5.310 6.001 -0.434 1.00 0.00 C ATOM 362 CE2 TYR A 22 -7.665 5.698 -1.001 1.00 0.00 C ATOM 363 CZ TYR A 22 -6.466 6.434 -1.118 1.00 0.00 C ATOM 364 OH TYR A 22 -6.418 7.557 -1.884 1.00 0.00 O ATOM 0 H TYR A 22 -4.330 2.281 2.234 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.420 4.067 3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.973 2.085 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.632 2.459 1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.466 4.509 0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.623 3.975 -0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.391 6.561 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.552 6.025 -1.522 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.297 7.716 -2.287 1.00 0.00 H new ATOM 374 N LEU A 23 -6.617 0.859 3.952 1.00 0.00 N ATOM 375 CA LEU A 23 -7.234 0.026 4.996 1.00 0.00 C ATOM 376 C LEU A 23 -7.093 0.662 6.387 1.00 0.00 C ATOM 377 O LEU A 23 -8.070 0.774 7.128 1.00 0.00 O ATOM 378 CB LEU A 23 -6.683 -1.417 4.987 1.00 0.00 C ATOM 379 CG LEU A 23 -7.204 -2.366 3.887 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.702 -2.222 3.627 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.502 -2.164 2.551 1.00 0.00 C ATOM 0 H LEU A 23 -5.881 0.392 3.422 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.297 -0.030 4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.598 -1.363 4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.903 -1.868 5.954 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.989 -3.359 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.004 -2.917 2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.253 -2.444 4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.920 -1.202 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.910 -2.859 1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.658 -1.141 2.209 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.434 -2.348 2.670 1.00 0.00 H new ATOM 393 N ALA A 24 -5.902 1.162 6.708 1.00 0.00 N ATOM 394 CA ALA A 24 -5.625 1.899 7.942 1.00 0.00 C ATOM 395 C ALA A 24 -6.506 3.149 8.113 1.00 0.00 C ATOM 396 O ALA A 24 -6.907 3.473 9.233 1.00 0.00 O ATOM 397 CB ALA A 24 -4.136 2.255 7.978 1.00 0.00 C ATOM 0 H ALA A 24 -5.084 1.065 6.106 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.876 1.255 8.785 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.915 2.805 8.893 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.543 1.341 7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.889 2.873 7.115 1.00 0.00 H new ATOM 403 N ALA A 25 -6.858 3.823 7.014 1.00 0.00 N ATOM 404 CA ALA A 25 -7.776 4.957 7.033 1.00 0.00 C ATOM 405 C ALA A 25 -9.204 4.589 7.469 1.00 0.00 C ATOM 406 O ALA A 25 -9.842 5.375 8.174 1.00 0.00 O ATOM 407 CB ALA A 25 -7.763 5.636 5.656 1.00 0.00 C ATOM 0 H ALA A 25 -6.510 3.593 6.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.423 5.654 7.793 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.447 6.485 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.755 5.984 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.078 4.922 4.895 1.00 0.00 H new ATOM 413 N VAL A 26 -9.702 3.396 7.111 1.00 0.00 N ATOM 414 CA VAL A 26 -11.040 2.931 7.545 1.00 0.00 C ATOM 415 C VAL A 26 -11.011 2.480 8.999 1.00 0.00 C ATOM 416 O VAL A 26 -11.912 2.807 9.770 1.00 0.00 O ATOM 417 CB VAL A 26 -11.685 1.848 6.642 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.094 1.836 5.232 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.636 0.392 7.138 1.00 0.00 C ATOM 0 H VAL A 26 -9.202 2.731 6.521 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.688 3.802 7.443 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.727 2.167 6.664 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.580 1.060 4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.256 2.806 4.761 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.024 1.634 5.288 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.123 -0.257 6.410 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.598 0.084 7.261 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.153 0.316 8.095 1.00 0.00 H new ATOM 429 N LEU A 27 -9.944 1.784 9.397 1.00 0.00 N ATOM 430 CA LEU A 27 -9.718 1.361 10.776 1.00 0.00 C ATOM 431 C LEU A 27 -9.614 2.560 11.727 1.00 0.00 C ATOM 432 O LEU A 27 -10.139 2.519 12.837 1.00 0.00 O ATOM 433 CB LEU A 27 -8.447 0.509 10.791 1.00 0.00 C ATOM 434 CG LEU A 27 -8.581 -0.805 10.003 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.210 -1.456 9.889 1.00 0.00 C ATOM 436 CD2 LEU A 27 -9.570 -1.763 10.656 1.00 0.00 C ATOM 0 H LEU A 27 -9.203 1.495 8.759 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.565 0.775 11.134 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.624 1.091 10.375 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.185 0.279 11.824 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.969 -0.574 9.011 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.295 -2.389 9.332 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.530 -0.783 9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.822 -1.664 10.886 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.634 -2.678 10.067 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.232 -2.004 11.664 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.553 -1.294 10.705 1.00 0.00 H new ATOM 448 N GLY A 28 -9.028 3.660 11.254 1.00 0.00 N ATOM 449 CA GLY A 28 -9.023 4.962 11.926 1.00 0.00 C ATOM 450 C GLY A 28 -10.412 5.540 12.223 1.00 0.00 C ATOM 451 O GLY A 28 -10.586 6.173 13.268 1.00 0.00 O ATOM 0 H GLY A 28 -8.528 3.671 10.365 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.476 4.868 12.864 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.475 5.672 11.307 1.00 0.00 H new