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 16.225 9.314 6.222 1.00 2.11 N ATOM 204 CA TYR A 14 16.845 8.921 7.476 1.00 33.13 C ATOM 205 C TYR A 14 17.924 9.922 7.892 1.00 1.33 C ATOM 206 O TYR A 14 18.001 10.310 9.057 1.00 33.32 O ATOM 207 CB TYR A 14 17.499 7.563 7.216 1.00 61.32 C ATOM 208 CG TYR A 14 19.021 7.564 7.377 1.00 55.05 C ATOM 209 CD1 TYR A 14 19.585 7.865 8.599 1.00 21.34 C ATOM 210 CD2 TYR A 14 19.829 7.264 6.298 1.00 13.44 C ATOM 211 CE1 TYR A 14 21.017 7.866 8.751 1.00 61.04 C ATOM 212 CE2 TYR A 14 21.261 7.266 6.450 1.00 73.33 C ATOM 213 CZ TYR A 14 21.784 7.566 7.668 1.00 2.43 C ATOM 214 OH TYR A 14 23.137 7.568 7.811 1.00 33.41 O ATOM 0 HA TYR A 14 16.104 8.882 8.274 1.00 33.13 H new ATOM 0 HB2 TYR A 14 17.072 6.829 7.899 1.00 61.32 H new ATOM 0 HB3 TYR A 14 17.251 7.239 6.205 1.00 61.32 H new ATOM 0 HD1 TYR A 14 18.952 8.100 9.442 1.00 21.34 H new ATOM 0 HD2 TYR A 14 19.387 7.028 5.341 1.00 13.44 H new ATOM 0 HE1 TYR A 14 21.472 8.099 9.702 1.00 61.04 H new ATOM 0 HE2 TYR A 14 21.905 7.034 5.615 1.00 73.33 H new ATOM 0 HH TYR A 14 23.557 7.335 6.957 1.00 33.41 H new ATOM 224 N LYS A 15 18.731 10.313 6.917 1.00 64.20 N ATOM 225 CA LYS A 15 19.803 11.262 7.167 1.00 20.32 C ATOM 226 C LYS A 15 19.214 12.546 7.754 1.00 4.05 C ATOM 227 O LYS A 15 19.931 13.342 8.358 1.00 5.33 O ATOM 228 CB LYS A 15 20.626 11.487 5.898 1.00 44.15 C ATOM 229 CG LYS A 15 19.719 11.644 4.676 1.00 54.40 C ATOM 230 CD LYS A 15 20.194 12.793 3.784 1.00 14.32 C ATOM 231 CE LYS A 15 19.248 13.992 3.884 1.00 21.03 C ATOM 232 NZ LYS A 15 18.264 13.969 2.779 1.00 13.32 N ATOM 0 H LYS A 15 18.664 9.990 5.952 1.00 64.20 H new ATOM 0 HA LYS A 15 20.500 10.864 7.904 1.00 20.32 H new ATOM 0 HB2 LYS A 15 21.243 12.378 6.014 1.00 44.15 H new ATOM 0 HB3 LYS A 15 21.304 10.647 5.746 1.00 44.15 H new ATOM 0 HG2 LYS A 15 19.709 10.716 4.105 1.00 54.40 H new ATOM 0 HG3 LYS A 15 18.695 11.830 5.000 1.00 54.40 H new ATOM 0 HD2 LYS A 15 21.200 13.094 4.077 1.00 14.32 H new ATOM 0 HD3 LYS A 15 20.251 12.455 2.749 1.00 14.32 H new ATOM 0 HE2 LYS A 15 18.728 13.974 4.842 1.00 21.03 H new ATOM 0 HE3 LYS A 15 19.821 14.919 3.850 1.00 21.03 H new ATOM 0 HZ1 LYS A 15 17.630 14.789 2.862 1.00 13.32 H new ATOM 0 HZ2 LYS A 15 18.764 14.008 1.868 1.00 13.32 H new ATOM 0 HZ3 LYS A 15 17.706 13.093 2.830 1.00 13.32 H new ATOM 245 N SER A 16 17.914 12.708 7.557 1.00 63.42 N ATOM 246 CA SER A 16 17.221 13.882 8.059 1.00 21.43 C ATOM 247 C SER A 16 17.060 13.784 9.578 1.00 74.04 C ATOM 248 O SER A 16 17.404 14.715 10.303 1.00 4.43 O ATOM 249 CB SER A 16 15.855 14.043 7.390 1.00 41.35 C ATOM 250 OG SER A 16 15.881 13.648 6.021 1.00 65.23 O ATOM 0 H SER A 16 17.322 12.045 7.056 1.00 63.42 H new ATOM 0 HA SER A 16 17.819 14.761 7.819 1.00 21.43 H new ATOM 0 HB2 SER A 16 15.117 13.446 7.925 1.00 41.35 H new ATOM 0 HB3 SER A 16 15.537 15.083 7.461 1.00 41.35 H new ATOM 0 HG SER A 16 14.990 13.764 5.630 1.00 65.23 H new ATOM 256 N ALA A 17 16.535 12.648 10.013 1.00 61.10 N ATOM 257 CA ALA A 17 16.324 12.416 11.432 1.00 53.42 C ATOM 258 C ALA A 17 17.676 12.396 12.148 1.00 54.12 C ATOM 259 O ALA A 17 17.733 12.457 13.375 1.00 21.20 O ATOM 260 CB ALA A 17 15.541 11.116 11.626 1.00 24.00 C ATOM 0 H ALA A 17 16.249 11.878 9.408 1.00 61.10 H new ATOM 0 HA ALA A 17 15.732 13.221 11.869 1.00 53.42 H new ATOM 0 HB1 ALA A 17 15.383 10.942 12.690 1.00 24.00 H new ATOM 0 HB2 ALA A 17 14.577 11.194 11.124 1.00 24.00 H new ATOM 0 HB3 ALA A 17 16.105 10.285 11.202 1.00 24.00 H new ATOM 266 N VAL A 18 18.730 12.310 11.350 1.00 3.55 N ATOM 267 CA VAL A 18 20.078 12.281 11.893 1.00 40.43 C ATOM 268 C VAL A 18 20.491 13.698 12.298 1.00 71.13 C ATOM 269 O VAL A 18 21.263 13.878 13.238 1.00 45.34 O ATOM 270 CB VAL A 18 21.035 11.646 10.882 1.00 20.43 C ATOM 271 CG1 VAL A 18 22.471 12.119 11.115 1.00 62.04 C ATOM 272 CG2 VAL A 18 20.946 10.119 10.929 1.00 64.11 C ATOM 0 H VAL A 18 18.678 12.259 10.333 1.00 3.55 H new ATOM 0 HA VAL A 18 20.115 11.663 12.790 1.00 40.43 H new ATOM 0 HB VAL A 18 20.734 11.969 9.886 1.00 20.43 H new ATOM 0 HG11 VAL A 18 23.131 11.653 10.383 1.00 62.04 H new ATOM 0 HG12 VAL A 18 22.519 13.203 11.008 1.00 62.04 H new ATOM 0 HG13 VAL A 18 22.788 11.839 12.120 1.00 62.04 H new ATOM 0 HG21 VAL A 18 21.636 9.692 10.201 1.00 64.11 H new ATOM 0 HG22 VAL A 18 21.210 9.770 11.927 1.00 64.11 H new ATOM 0 HG23 VAL A 18 19.929 9.806 10.692 1.00 64.11 H new ATOM 282 N GLY A 19 19.957 14.667 11.568 1.00 24.32 N ATOM 283 CA GLY A 19 20.261 16.062 11.840 1.00 73.44 C ATOM 284 C GLY A 19 19.960 16.415 13.298 1.00 73.54 C ATOM 285 O GLY A 19 20.842 16.867 14.025 1.00 21.35 O ATOM 0 H GLY A 19 19.316 14.514 10.789 1.00 24.32 H new ATOM 0 HA2 GLY A 19 21.311 16.258 11.624 1.00 73.44 H new ATOM 0 HA3 GLY A 19 19.675 16.701 11.179 1.00 73.44 H new ATOM 289 N PRO A 20 18.677 16.189 13.691 1.00 65.33 N ATOM 290 CA PRO A 20 18.249 16.478 15.049 1.00 61.24 C ATOM 291 C PRO A 20 18.771 15.422 16.025 1.00 60.31 C ATOM 292 O PRO A 20 18.933 15.696 17.213 1.00 30.41 O ATOM 293 CB PRO A 20 16.731 16.525 14.981 1.00 44.54 C ATOM 294 CG PRO A 20 16.349 15.806 13.697 1.00 11.32 C ATOM 295 CD PRO A 20 17.606 15.654 12.856 1.00 54.00 C ATOM 0 HA PRO A 20 18.647 17.421 15.424 1.00 61.24 H new ATOM 0 HB2 PRO A 20 16.286 16.038 15.849 1.00 44.54 H new ATOM 0 HB3 PRO A 20 16.372 17.554 14.974 1.00 44.54 H new ATOM 0 HG2 PRO A 20 15.918 14.830 13.920 1.00 11.32 H new ATOM 0 HG3 PRO A 20 15.592 16.372 13.153 1.00 11.32 H new ATOM 0 HD2 PRO A 20 17.787 14.610 12.600 1.00 54.00 H new ATOM 0 HD3 PRO A 20 17.524 16.203 11.918 1.00 54.00 H new ATOM 303 N ALA A 21 19.020 14.237 15.487 1.00 31.43 N ATOM 304 CA ALA A 21 19.520 13.138 16.296 1.00 4.11 C ATOM 305 C ALA A 21 20.771 13.594 17.051 1.00 55.51 C ATOM 306 O ALA A 21 21.102 13.044 18.100 1.00 64.14 O ATOM 307 CB ALA A 21 19.789 11.926 15.401 1.00 3.45 C ATOM 0 H ALA A 21 18.885 14.014 14.501 1.00 31.43 H new ATOM 0 HA ALA A 21 18.778 12.838 17.037 1.00 4.11 H new ATOM 0 HB1 ALA A 21 20.164 11.102 16.008 1.00 3.45 H new ATOM 0 HB2 ALA A 21 18.864 11.624 14.910 1.00 3.45 H new ATOM 0 HB3 ALA A 21 20.531 12.188 14.647 1.00 3.45 H new ATOM 313 N ASP A 22 21.430 14.596 16.488 1.00 50.21 N ATOM 314 CA ASP A 22 22.636 15.133 17.095 1.00 63.14 C ATOM 315 C ASP A 22 22.264 15.905 18.362 1.00 4.11 C ATOM 316 O ASP A 22 23.018 15.910 19.334 1.00 22.31 O ATOM 317 CB ASP A 22 23.348 16.098 16.145 1.00 40.13 C ATOM 318 CG ASP A 22 24.876 16.015 16.164 1.00 53.34 C ATOM 319 OD1 ASP A 22 25.484 15.265 15.386 1.00 42.53 O ATOM 320 OD2 ASP A 22 25.452 16.772 17.035 1.00 50.44 O ATOM 0 H ASP A 22 21.152 15.050 15.618 1.00 50.21 H new ATOM 0 HA ASP A 22 23.298 14.298 17.324 1.00 63.14 H new ATOM 0 HB2 ASP A 22 23.001 15.906 15.130 1.00 40.13 H new ATOM 0 HB3 ASP A 22 23.051 17.116 16.396 1.00 40.13 H new ATOM 326 N TRP A 23 21.102 16.539 18.311 1.00 44.55 N ATOM 327 CA TRP A 23 20.621 17.313 19.442 1.00 4.34 C ATOM 328 C TRP A 23 20.194 16.334 20.537 1.00 34.12 C ATOM 329 O TRP A 23 20.612 16.461 21.687 1.00 51.01 O ATOM 330 CB TRP A 23 19.500 18.264 19.019 1.00 10.25 C ATOM 331 CG TRP A 23 18.102 17.645 19.083 1.00 2.44 C ATOM 332 CD1 TRP A 23 17.266 17.390 18.068 1.00 31.30 C ATOM 333 CD2 TRP A 23 17.407 17.212 20.272 1.00 63.23 C ATOM 334 NE1 TRP A 23 16.088 16.826 18.513 1.00 34.50 N ATOM 335 CE2 TRP A 23 16.176 16.714 19.896 1.00 65.23 C ATOM 336 CE3 TRP A 23 17.806 17.239 21.620 1.00 52.42 C ATOM 337 CZ2 TRP A 23 15.244 16.206 20.808 1.00 53.20 C ATOM 338 CZ3 TRP A 23 16.862 16.729 22.519 1.00 22.41 C ATOM 339 CH2 TRP A 23 15.619 16.224 22.157 1.00 71.24 C ATOM 0 H TRP A 23 20.479 16.532 17.503 1.00 44.55 H new ATOM 0 HA TRP A 23 21.411 17.953 19.836 1.00 4.34 H new ATOM 0 HB2 TRP A 23 19.525 19.146 19.659 1.00 10.25 H new ATOM 0 HB3 TRP A 23 19.690 18.603 18.001 1.00 10.25 H new ATOM 0 HD1 TRP A 23 17.486 17.599 17.032 1.00 31.30 H new ATOM 0 HE1 TRP A 23 15.298 16.543 17.934 1.00 34.50 H new ATOM 0 HE3 TRP A 23 18.765 17.623 21.937 1.00 52.42 H new ATOM 0 HZ2 TRP A 23 14.287 15.821 20.489 1.00 53.20 H new ATOM 0 HZ3 TRP A 23 17.118 16.728 23.568 1.00 22.41 H new ATOM 0 HH2 TRP A 23 14.945 15.847 22.912 1.00 71.24 H new ATOM 350 N VAL A 24 19.365 15.379 20.141 1.00 24.53 N ATOM 351 CA VAL A 24 18.876 14.378 21.075 1.00 64.14 C ATOM 352 C VAL A 24 20.066 13.663 21.718 1.00 32.43 C ATOM 353 O VAL A 24 20.147 13.563 22.942 1.00 41.43 O ATOM 354 CB VAL A 24 17.918 13.421 20.362 1.00 41.52 C ATOM 355 CG1 VAL A 24 18.541 12.032 20.212 1.00 51.11 C ATOM 356 CG2 VAL A 24 16.576 13.345 21.092 1.00 12.01 C ATOM 0 H VAL A 24 19.020 15.277 19.187 1.00 24.53 H new ATOM 0 HA VAL A 24 18.307 14.849 21.877 1.00 64.14 H new ATOM 0 HB VAL A 24 17.734 13.814 19.362 1.00 41.52 H new ATOM 0 HG11 VAL A 24 17.839 11.372 19.702 1.00 51.11 H new ATOM 0 HG12 VAL A 24 19.459 12.106 19.629 1.00 51.11 H new ATOM 0 HG13 VAL A 24 18.769 11.627 21.198 1.00 51.11 H new ATOM 0 HG21 VAL A 24 15.913 12.658 20.565 1.00 12.01 H new ATOM 0 HG22 VAL A 24 16.735 12.987 22.109 1.00 12.01 H new ATOM 0 HG23 VAL A 24 16.122 14.335 21.123 1.00 12.01 H new ATOM 366 N ILE A 25 20.959 13.183 20.866 1.00 60.35 N ATOM 367 CA ILE A 25 22.140 12.480 21.336 1.00 64.52 C ATOM 368 C ILE A 25 23.023 13.447 22.128 1.00 72.34 C ATOM 369 O ILE A 25 23.687 13.047 23.083 1.00 75.21 O ATOM 370 CB ILE A 25 22.862 11.804 20.168 1.00 3.11 C ATOM 371 CG1 ILE A 25 23.451 10.457 20.593 1.00 43.32 C ATOM 372 CG2 ILE A 25 23.923 12.730 19.570 1.00 52.45 C ATOM 373 CD1 ILE A 25 22.478 9.315 20.294 1.00 23.25 C ATOM 0 H ILE A 25 20.888 13.267 19.852 1.00 60.35 H new ATOM 0 HA ILE A 25 21.859 11.675 22.015 1.00 64.52 H new ATOM 0 HB ILE A 25 22.131 11.603 19.385 1.00 3.11 H new ATOM 0 HG12 ILE A 25 24.391 10.285 20.069 1.00 43.32 H new ATOM 0 HG13 ILE A 25 23.679 10.476 21.659 1.00 43.32 H new ATOM 0 HG21 ILE A 25 24.421 12.226 18.742 1.00 52.45 H new ATOM 0 HG22 ILE A 25 23.448 13.641 19.207 1.00 52.45 H new ATOM 0 HG23 ILE A 25 24.657 12.984 20.335 1.00 52.45 H new ATOM 0 HD11 ILE A 25 22.921 8.369 20.605 1.00 23.25 H new ATOM 0 HD12 ILE A 25 21.548 9.477 20.839 1.00 23.25 H new ATOM 0 HD13 ILE A 25 22.271 9.284 19.224 1.00 23.25 H new ATOM 385 N SER A 26 23.002 14.701 21.701 1.00 34.11 N ATOM 386 CA SER A 26 23.791 15.728 22.358 1.00 5.33 C ATOM 387 C SER A 26 23.247 15.987 23.765 1.00 41.44 C ATOM 388 O SER A 26 24.013 16.231 24.696 1.00 41.24 O ATOM 389 CB SER A 26 23.797 17.024 21.544 1.00 30.33 C ATOM 390 OG SER A 26 24.205 18.143 22.326 1.00 43.44 O ATOM 0 H SER A 26 22.451 15.029 20.908 1.00 34.11 H new ATOM 0 HA SER A 26 24.819 15.373 22.433 1.00 5.33 H new ATOM 0 HB2 SER A 26 24.467 16.914 20.691 1.00 30.33 H new ATOM 0 HB3 SER A 26 22.799 17.206 21.144 1.00 30.33 H new ATOM 0 HG SER A 26 24.197 18.950 21.771 1.00 43.44 H new ATOM 396 N ALA A 27 21.928 15.926 23.874 1.00 22.35 N ATOM 397 CA ALA A 27 21.272 16.151 25.151 1.00 23.54 C ATOM 398 C ALA A 27 21.557 14.969 26.081 1.00 1.31 C ATOM 399 O ALA A 27 21.646 15.138 27.296 1.00 1.52 O ATOM 400 CB ALA A 27 19.775 16.367 24.925 1.00 34.51 C ATOM 0 H ALA A 27 21.296 15.724 23.099 1.00 22.35 H new ATOM 0 HA ALA A 27 21.662 17.049 25.630 1.00 23.54 H new ATOM 0 HB1 ALA A 27 19.283 16.536 25.883 1.00 34.51 H new ATOM 0 HB2 ALA A 27 19.626 17.235 24.282 1.00 34.51 H new ATOM 0 HB3 ALA A 27 19.348 15.485 24.448 1.00 34.51 H new ATOM 406 N VAL A 28 21.692 13.799 25.475 1.00 42.25 N ATOM 407 CA VAL A 28 21.965 12.590 26.233 1.00 41.11 C ATOM 408 C VAL A 28 23.382 12.662 26.807 1.00 54.12 C ATOM 409 O VAL A 28 23.578 12.484 28.008 1.00 64.32 O ATOM 410 CB VAL A 28 21.738 11.359 25.354 1.00 61.42 C ATOM 411 CG1 VAL A 28 22.105 10.076 26.102 1.00 24.31 C ATOM 412 CG2 VAL A 28 20.295 11.305 24.848 1.00 62.41 C ATOM 0 H VAL A 28 21.617 13.662 24.467 1.00 42.25 H new ATOM 0 HA VAL A 28 21.277 12.503 27.074 1.00 41.11 H new ATOM 0 HB VAL A 28 22.394 11.441 24.487 1.00 61.42 H new ATOM 0 HG11 VAL A 28 21.934 9.216 25.455 1.00 24.31 H new ATOM 0 HG12 VAL A 28 23.156 10.111 26.390 1.00 24.31 H new ATOM 0 HG13 VAL A 28 21.487 9.986 26.995 1.00 24.31 H new ATOM 0 HG21 VAL A 28 20.161 10.420 24.226 1.00 62.41 H new ATOM 0 HG22 VAL A 28 19.613 11.258 25.697 1.00 62.41 H new ATOM 0 HG23 VAL A 28 20.082 12.198 24.260 1.00 62.41 H new