USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 16.020 9.866 7.358 1.00 63.35 N ATOM 204 CA TYR A 14 16.534 9.282 8.585 1.00 45.11 C ATOM 205 C TYR A 14 17.861 9.930 8.986 1.00 24.30 C ATOM 206 O TYR A 14 18.043 10.318 10.139 1.00 41.22 O ATOM 207 CB TYR A 14 16.774 7.802 8.280 1.00 45.21 C ATOM 208 CG TYR A 14 18.229 7.359 8.452 1.00 52.43 C ATOM 209 CD1 TYR A 14 18.843 7.470 9.683 1.00 41.24 C ATOM 210 CD2 TYR A 14 18.927 6.849 7.376 1.00 54.23 C ATOM 211 CE1 TYR A 14 20.212 7.053 9.844 1.00 11.43 C ATOM 212 CE2 TYR A 14 20.295 6.432 7.537 1.00 5.44 C ATOM 213 CZ TYR A 14 20.871 6.555 8.764 1.00 54.23 C ATOM 214 OH TYR A 14 22.163 6.162 8.916 1.00 24.44 O ATOM 0 HA TYR A 14 15.831 9.431 9.405 1.00 45.11 H new ATOM 0 HB2 TYR A 14 16.142 7.200 8.933 1.00 45.21 H new ATOM 0 HB3 TYR A 14 16.461 7.597 7.256 1.00 45.21 H new ATOM 0 HD1 TYR A 14 18.297 7.869 10.525 1.00 41.24 H new ATOM 0 HD2 TYR A 14 18.446 6.763 6.413 1.00 54.23 H new ATOM 0 HE1 TYR A 14 20.704 7.134 10.802 1.00 11.43 H new ATOM 0 HE2 TYR A 14 20.852 6.031 6.703 1.00 5.44 H new ATOM 0 HH TYR A 14 22.506 5.826 8.061 1.00 24.44 H new ATOM 224 N LYS A 15 18.755 10.026 8.012 1.00 35.21 N ATOM 225 CA LYS A 15 20.059 10.620 8.249 1.00 24.42 C ATOM 226 C LYS A 15 19.888 12.106 8.568 1.00 1.14 C ATOM 227 O LYS A 15 20.804 12.743 9.086 1.00 21.03 O ATOM 228 CB LYS A 15 20.994 10.348 7.069 1.00 62.31 C ATOM 229 CG LYS A 15 21.050 11.551 6.125 1.00 33.31 C ATOM 230 CD LYS A 15 19.712 11.747 5.408 1.00 3.53 C ATOM 231 CE LYS A 15 19.688 13.075 4.649 1.00 54.24 C ATOM 232 NZ LYS A 15 19.537 12.838 3.195 1.00 4.14 N ATOM 0 H LYS A 15 18.601 9.702 7.057 1.00 35.21 H new ATOM 0 HA LYS A 15 20.535 10.161 9.115 1.00 24.42 H new ATOM 0 HB2 LYS A 15 21.995 10.124 7.438 1.00 62.31 H new ATOM 0 HB3 LYS A 15 20.651 9.469 6.524 1.00 62.31 H new ATOM 0 HG2 LYS A 15 21.300 12.450 6.689 1.00 33.31 H new ATOM 0 HG3 LYS A 15 21.842 11.405 5.391 1.00 33.31 H new ATOM 0 HD2 LYS A 15 19.543 10.924 4.714 1.00 3.53 H new ATOM 0 HD3 LYS A 15 18.899 11.724 6.134 1.00 3.53 H new ATOM 0 HE2 LYS A 15 18.866 13.692 5.010 1.00 54.24 H new ATOM 0 HE3 LYS A 15 20.608 13.627 4.840 1.00 54.24 H new ATOM 0 HZ1 LYS A 15 19.523 13.749 2.694 1.00 4.14 H new ATOM 0 HZ2 LYS A 15 20.336 12.267 2.852 1.00 4.14 H new ATOM 0 HZ3 LYS A 15 18.647 12.331 3.017 1.00 4.14 H new ATOM 245 N SER A 16 18.708 12.616 8.246 1.00 23.40 N ATOM 246 CA SER A 16 18.405 14.015 8.492 1.00 42.31 C ATOM 247 C SER A 16 18.220 14.255 9.992 1.00 73.24 C ATOM 248 O SER A 16 18.926 15.067 10.586 1.00 2.52 O ATOM 249 CB SER A 16 17.154 14.451 7.726 1.00 22.41 C ATOM 250 OG SER A 16 16.951 15.859 7.793 1.00 14.41 O ATOM 0 H SER A 16 17.950 12.085 7.817 1.00 23.40 H new ATOM 0 HA SER A 16 19.243 14.614 8.136 1.00 42.31 H new ATOM 0 HB2 SER A 16 17.243 14.147 6.683 1.00 22.41 H new ATOM 0 HB3 SER A 16 16.282 13.939 8.134 1.00 22.41 H new ATOM 0 HG SER A 16 16.144 16.097 7.291 1.00 14.41 H new ATOM 256 N ALA A 17 17.266 13.533 10.560 1.00 35.52 N ATOM 257 CA ALA A 17 16.978 13.656 11.979 1.00 2.31 C ATOM 258 C ALA A 17 18.196 13.198 12.784 1.00 44.44 C ATOM 259 O ALA A 17 18.276 13.439 13.987 1.00 32.44 O ATOM 260 CB ALA A 17 15.721 12.853 12.317 1.00 14.14 C ATOM 0 H ALA A 17 16.682 12.860 10.063 1.00 35.52 H new ATOM 0 HA ALA A 17 16.781 14.695 12.241 1.00 2.31 H new ATOM 0 HB1 ALA A 17 15.505 12.946 13.381 1.00 14.14 H new ATOM 0 HB2 ALA A 17 14.879 13.237 11.741 1.00 14.14 H new ATOM 0 HB3 ALA A 17 15.882 11.804 12.069 1.00 14.14 H new ATOM 266 N VAL A 18 19.115 12.547 12.086 1.00 4.01 N ATOM 267 CA VAL A 18 20.326 12.053 12.720 1.00 11.44 C ATOM 268 C VAL A 18 21.298 13.216 12.928 1.00 2.22 C ATOM 269 O VAL A 18 22.076 13.217 13.881 1.00 63.21 O ATOM 270 CB VAL A 18 20.924 10.915 11.892 1.00 70.33 C ATOM 271 CG1 VAL A 18 22.426 10.780 12.149 1.00 61.11 C ATOM 272 CG2 VAL A 18 20.200 9.596 12.169 1.00 75.14 C ATOM 0 H VAL A 18 19.045 12.350 11.088 1.00 4.01 H new ATOM 0 HA VAL A 18 20.101 11.638 13.702 1.00 11.44 H new ATOM 0 HB VAL A 18 20.785 11.159 10.839 1.00 70.33 H new ATOM 0 HG11 VAL A 18 22.826 9.964 11.548 1.00 61.11 H new ATOM 0 HG12 VAL A 18 22.927 11.709 11.878 1.00 61.11 H new ATOM 0 HG13 VAL A 18 22.597 10.571 13.205 1.00 61.11 H new ATOM 0 HG21 VAL A 18 20.645 8.803 11.567 1.00 75.14 H new ATOM 0 HG22 VAL A 18 20.293 9.345 13.226 1.00 75.14 H new ATOM 0 HG23 VAL A 18 19.146 9.699 11.912 1.00 75.14 H new ATOM 282 N GLY A 19 21.222 14.179 12.021 1.00 61.31 N ATOM 283 CA GLY A 19 22.086 15.345 12.093 1.00 71.12 C ATOM 284 C GLY A 19 21.964 16.035 13.453 1.00 31.31 C ATOM 285 O GLY A 19 22.956 16.196 14.162 1.00 13.14 O ATOM 0 H GLY A 19 20.575 14.176 11.232 1.00 61.31 H new ATOM 0 HA2 GLY A 19 23.121 15.046 11.924 1.00 71.12 H new ATOM 0 HA3 GLY A 19 21.823 16.046 11.301 1.00 71.12 H new ATOM 289 N PRO A 20 20.707 16.433 13.785 1.00 54.33 N ATOM 290 CA PRO A 20 20.442 17.102 15.047 1.00 21.13 C ATOM 291 C PRO A 20 20.471 16.108 16.211 1.00 42.44 C ATOM 292 O PRO A 20 20.735 16.489 17.350 1.00 24.21 O ATOM 293 CB PRO A 20 19.086 17.764 14.865 1.00 20.13 C ATOM 294 CG PRO A 20 18.434 17.061 13.686 1.00 40.23 C ATOM 295 CD PRO A 20 19.508 16.259 12.970 1.00 60.25 C ATOM 0 HA PRO A 20 21.201 17.843 15.298 1.00 21.13 H new ATOM 0 HB2 PRO A 20 18.478 17.663 15.764 1.00 20.13 H new ATOM 0 HB3 PRO A 20 19.195 18.831 14.672 1.00 20.13 H new ATOM 0 HG2 PRO A 20 17.633 16.406 14.028 1.00 40.23 H new ATOM 0 HG3 PRO A 20 17.985 17.788 13.009 1.00 40.23 H new ATOM 0 HD2 PRO A 20 19.231 15.208 12.892 1.00 60.25 H new ATOM 0 HD3 PRO A 20 19.663 16.623 11.955 1.00 60.25 H new ATOM 303 N ALA A 21 20.196 14.854 15.883 1.00 41.41 N ATOM 304 CA ALA A 21 20.188 13.803 16.886 1.00 13.42 C ATOM 305 C ALA A 21 21.515 13.820 17.647 1.00 12.24 C ATOM 306 O ALA A 21 21.585 13.370 18.790 1.00 70.32 O ATOM 307 CB ALA A 21 19.919 12.456 16.212 1.00 1.33 C ATOM 0 H ALA A 21 19.977 14.542 14.937 1.00 41.41 H new ATOM 0 HA ALA A 21 19.391 13.970 17.610 1.00 13.42 H new ATOM 0 HB1 ALA A 21 19.913 11.667 16.964 1.00 1.33 H new ATOM 0 HB2 ALA A 21 18.952 12.487 15.711 1.00 1.33 H new ATOM 0 HB3 ALA A 21 20.701 12.253 15.480 1.00 1.33 H new ATOM 313 N ASP A 22 22.534 14.345 16.984 1.00 64.55 N ATOM 314 CA ASP A 22 23.855 14.426 17.583 1.00 24.02 C ATOM 315 C ASP A 22 23.846 15.487 18.686 1.00 72.05 C ATOM 316 O ASP A 22 24.532 15.344 19.696 1.00 65.30 O ATOM 317 CB ASP A 22 24.907 14.830 16.547 1.00 35.15 C ATOM 318 CG ASP A 22 26.257 14.124 16.688 1.00 50.43 C ATOM 319 OD1 ASP A 22 27.196 14.658 17.298 1.00 73.43 O ATOM 320 OD2 ASP A 22 26.326 12.963 16.131 1.00 74.21 O ATOM 0 H ASP A 22 22.472 14.719 16.037 1.00 64.55 H new ATOM 0 HA ASP A 22 24.103 13.444 17.985 1.00 24.02 H new ATOM 0 HB2 ASP A 22 24.511 14.629 15.552 1.00 35.15 H new ATOM 0 HB3 ASP A 22 25.068 15.906 16.615 1.00 35.15 H new ATOM 326 N TRP A 23 23.060 16.528 18.454 1.00 51.12 N ATOM 327 CA TRP A 23 22.952 17.613 19.415 1.00 72.25 C ATOM 328 C TRP A 23 22.152 17.103 20.615 1.00 22.13 C ATOM 329 O TRP A 23 22.587 17.239 21.758 1.00 53.11 O ATOM 330 CB TRP A 23 22.336 18.856 18.770 1.00 14.25 C ATOM 331 CG TRP A 23 20.807 18.896 18.831 1.00 63.34 C ATOM 332 CD1 TRP A 23 19.940 18.842 17.811 1.00 72.53 C ATOM 333 CD2 TRP A 23 19.996 19.001 20.020 1.00 70.54 C ATOM 334 NE1 TRP A 23 18.634 18.904 18.253 1.00 21.33 N ATOM 335 CE2 TRP A 23 18.669 19.003 19.639 1.00 5.33 C ATOM 336 CE3 TRP A 23 20.371 19.090 21.372 1.00 73.12 C ATOM 337 CZ2 TRP A 23 17.611 19.094 20.551 1.00 72.30 C ATOM 338 CZ3 TRP A 23 19.301 19.180 22.270 1.00 31.34 C ATOM 339 CH2 TRP A 23 17.960 19.184 21.904 1.00 62.24 C ATOM 0 H TRP A 23 22.492 16.643 17.615 1.00 51.12 H new ATOM 0 HA TRP A 23 23.938 17.923 19.761 1.00 72.25 H new ATOM 0 HB2 TRP A 23 22.732 19.743 19.264 1.00 14.25 H new ATOM 0 HB3 TRP A 23 22.649 18.905 17.727 1.00 14.25 H new ATOM 0 HD1 TRP A 23 20.227 18.760 16.773 1.00 72.53 H new ATOM 0 HE1 TRP A 23 17.797 18.881 17.670 1.00 21.33 H new ATOM 0 HE3 TRP A 23 21.402 19.089 21.692 1.00 73.12 H new ATOM 0 HZ2 TRP A 23 16.580 19.095 20.228 1.00 72.30 H new ATOM 0 HZ3 TRP A 23 19.534 19.251 23.322 1.00 31.34 H new ATOM 0 HH2 TRP A 23 17.191 19.256 22.659 1.00 62.24 H new ATOM 350 N VAL A 24 20.998 16.526 20.315 1.00 12.31 N ATOM 351 CA VAL A 24 20.134 15.995 21.356 1.00 55.44 C ATOM 352 C VAL A 24 20.911 14.972 22.186 1.00 42.05 C ATOM 353 O VAL A 24 20.945 15.059 23.412 1.00 33.31 O ATOM 354 CB VAL A 24 18.860 15.418 20.734 1.00 23.31 C ATOM 355 CG1 VAL A 24 18.839 13.892 20.847 1.00 13.10 C ATOM 356 CG2 VAL A 24 17.612 16.033 21.370 1.00 21.53 C ATOM 0 H VAL A 24 20.641 16.414 19.366 1.00 12.31 H new ATOM 0 HA VAL A 24 19.819 16.789 22.033 1.00 55.44 H new ATOM 0 HB VAL A 24 18.857 15.676 19.675 1.00 23.31 H new ATOM 0 HG11 VAL A 24 17.924 13.506 20.398 1.00 13.10 H new ATOM 0 HG12 VAL A 24 19.702 13.477 20.326 1.00 13.10 H new ATOM 0 HG13 VAL A 24 18.877 13.604 21.898 1.00 13.10 H new ATOM 0 HG21 VAL A 24 16.721 15.606 20.910 1.00 21.53 H new ATOM 0 HG22 VAL A 24 17.606 15.820 22.439 1.00 21.53 H new ATOM 0 HG23 VAL A 24 17.619 17.112 21.215 1.00 21.53 H new ATOM 366 N ILE A 25 21.517 14.026 21.483 1.00 4.13 N ATOM 367 CA ILE A 25 22.293 12.987 22.140 1.00 54.21 C ATOM 368 C ILE A 25 23.502 13.620 22.832 1.00 33.41 C ATOM 369 O ILE A 25 23.936 13.150 23.883 1.00 71.13 O ATOM 370 CB ILE A 25 22.661 11.884 21.146 1.00 54.04 C ATOM 371 CG1 ILE A 25 22.627 10.509 21.815 1.00 33.33 C ATOM 372 CG2 ILE A 25 24.012 12.168 20.487 1.00 23.23 C ATOM 373 CD1 ILE A 25 21.228 9.894 21.734 1.00 30.22 C ATOM 0 H ILE A 25 21.486 13.957 20.466 1.00 4.13 H new ATOM 0 HA ILE A 25 21.700 12.501 22.915 1.00 54.21 H new ATOM 0 HB ILE A 25 21.912 11.875 20.354 1.00 54.04 H new ATOM 0 HG12 ILE A 25 23.347 9.848 21.333 1.00 33.33 H new ATOM 0 HG13 ILE A 25 22.928 10.601 22.859 1.00 33.33 H new ATOM 0 HG21 ILE A 25 24.250 11.369 19.785 1.00 23.23 H new ATOM 0 HG22 ILE A 25 23.964 13.117 19.953 1.00 23.23 H new ATOM 0 HG23 ILE A 25 24.786 12.221 21.252 1.00 23.23 H new ATOM 0 HD11 ILE A 25 21.232 8.917 22.217 1.00 30.22 H new ATOM 0 HD12 ILE A 25 20.514 10.546 22.238 1.00 30.22 H new ATOM 0 HD13 ILE A 25 20.940 9.781 20.689 1.00 30.22 H new ATOM 385 N SER A 26 24.011 14.676 22.215 1.00 62.50 N ATOM 386 CA SER A 26 25.162 15.377 22.759 1.00 53.14 C ATOM 387 C SER A 26 24.779 16.076 24.065 1.00 22.41 C ATOM 388 O SER A 26 25.578 16.134 24.999 1.00 50.43 O ATOM 389 CB SER A 26 25.712 16.393 21.755 1.00 20.43 C ATOM 390 OG SER A 26 26.549 17.361 22.381 1.00 0.50 O ATOM 0 H SER A 26 23.648 15.063 21.344 1.00 62.50 H new ATOM 0 HA SER A 26 25.944 14.646 22.961 1.00 53.14 H new ATOM 0 HB2 SER A 26 26.276 15.871 20.983 1.00 20.43 H new ATOM 0 HB3 SER A 26 24.883 16.897 21.258 1.00 20.43 H new ATOM 0 HG SER A 26 26.882 17.990 21.707 1.00 0.50 H new ATOM 396 N ALA A 27 23.557 16.587 24.090 1.00 44.45 N ATOM 397 CA ALA A 27 23.059 17.279 25.266 1.00 3.51 C ATOM 398 C ALA A 27 22.821 16.265 26.386 1.00 11.13 C ATOM 399 O ALA A 27 22.975 16.587 27.563 1.00 13.34 O ATOM 400 CB ALA A 27 21.792 18.056 24.903 1.00 10.13 C ATOM 0 H ALA A 27 22.897 16.535 23.314 1.00 44.45 H new ATOM 0 HA ALA A 27 23.792 18.001 25.626 1.00 3.51 H new ATOM 0 HB1 ALA A 27 21.418 18.575 25.785 1.00 10.13 H new ATOM 0 HB2 ALA A 27 22.022 18.783 24.124 1.00 10.13 H new ATOM 0 HB3 ALA A 27 21.032 17.364 24.540 1.00 10.13 H new ATOM 406 N VAL A 28 22.449 15.060 25.981 1.00 61.14 N ATOM 407 CA VAL A 28 22.188 13.996 26.936 1.00 51.35 C ATOM 408 C VAL A 28 23.504 13.570 27.590 1.00 35.00 C ATOM 409 O VAL A 28 23.609 13.534 28.815 1.00 14.40 O ATOM 410 CB VAL A 28 21.461 12.840 26.245 1.00 4.13 C ATOM 411 CG1 VAL A 28 21.255 11.669 27.208 1.00 11.44 C ATOM 412 CG2 VAL A 28 20.129 13.305 25.653 1.00 23.05 C ATOM 0 H VAL A 28 22.322 14.796 25.004 1.00 61.14 H new ATOM 0 HA VAL A 28 21.530 14.348 27.730 1.00 51.35 H new ATOM 0 HB VAL A 28 22.088 12.492 25.424 1.00 4.13 H new ATOM 0 HG11 VAL A 28 20.736 10.861 26.692 1.00 11.44 H new ATOM 0 HG12 VAL A 28 22.223 11.313 27.560 1.00 11.44 H new ATOM 0 HG13 VAL A 28 20.659 11.998 28.059 1.00 11.44 H new ATOM 0 HG21 VAL A 28 19.633 12.464 25.168 1.00 23.05 H new ATOM 0 HG22 VAL A 28 19.492 13.692 26.449 1.00 23.05 H new ATOM 0 HG23 VAL A 28 20.311 14.091 24.920 1.00 23.05 H new