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 16.129 10.644 6.820 1.00 43.33 N ATOM 204 CA TYR A 14 16.595 10.161 8.108 1.00 24.32 C ATOM 205 C TYR A 14 17.899 10.851 8.514 1.00 42.01 C ATOM 206 O TYR A 14 18.058 11.259 9.663 1.00 22.14 O ATOM 207 CB TYR A 14 16.859 8.665 7.927 1.00 64.33 C ATOM 208 CG TYR A 14 18.320 8.261 8.136 1.00 62.22 C ATOM 209 CD1 TYR A 14 18.922 8.458 9.362 1.00 31.33 C ATOM 210 CD2 TYR A 14 19.036 7.700 7.098 1.00 23.42 C ATOM 211 CE1 TYR A 14 20.297 8.077 9.559 1.00 12.52 C ATOM 212 CE2 TYR A 14 20.411 7.319 7.295 1.00 2.40 C ATOM 213 CZ TYR A 14 20.974 7.527 8.516 1.00 54.12 C ATOM 214 OH TYR A 14 22.272 7.168 8.702 1.00 41.03 O ATOM 0 HA TYR A 14 15.857 10.365 8.884 1.00 24.32 H new ATOM 0 HB2 TYR A 14 16.235 8.109 8.627 1.00 64.33 H new ATOM 0 HB3 TYR A 14 16.551 8.371 6.923 1.00 64.33 H new ATOM 0 HD1 TYR A 14 18.362 8.898 10.174 1.00 31.33 H new ATOM 0 HD2 TYR A 14 18.565 7.547 6.138 1.00 23.42 H new ATOM 0 HE1 TYR A 14 20.779 8.225 10.514 1.00 12.52 H new ATOM 0 HE2 TYR A 14 20.982 6.878 6.491 1.00 2.40 H new ATOM 0 HH TYR A 14 22.628 6.788 7.872 1.00 41.03 H new ATOM 224 N LYS A 15 18.799 10.961 7.548 1.00 60.34 N ATOM 225 CA LYS A 15 20.084 11.595 7.790 1.00 71.42 C ATOM 226 C LYS A 15 19.857 13.017 8.305 1.00 12.04 C ATOM 227 O LYS A 15 20.753 13.618 8.896 1.00 22.50 O ATOM 228 CB LYS A 15 20.959 11.527 6.537 1.00 43.02 C ATOM 229 CG LYS A 15 20.150 11.865 5.283 1.00 14.34 C ATOM 230 CD LYS A 15 20.957 12.750 4.331 1.00 20.22 C ATOM 231 CE LYS A 15 20.581 14.223 4.500 1.00 3.24 C ATOM 232 NZ LYS A 15 21.771 15.085 4.321 1.00 11.32 N ATOM 0 H LYS A 15 18.664 10.622 6.596 1.00 60.34 H new ATOM 0 HA LYS A 15 20.634 11.059 8.564 1.00 71.42 H new ATOM 0 HB2 LYS A 15 21.793 12.222 6.634 1.00 43.02 H new ATOM 0 HB3 LYS A 15 21.385 10.528 6.441 1.00 43.02 H new ATOM 0 HG2 LYS A 15 19.861 10.946 4.774 1.00 14.34 H new ATOM 0 HG3 LYS A 15 19.229 12.375 5.567 1.00 14.34 H new ATOM 0 HD2 LYS A 15 22.022 12.619 4.522 1.00 20.22 H new ATOM 0 HD3 LYS A 15 20.777 12.441 3.301 1.00 20.22 H new ATOM 0 HE2 LYS A 15 19.815 14.495 3.774 1.00 3.24 H new ATOM 0 HE3 LYS A 15 20.153 14.384 5.490 1.00 3.24 H new ATOM 0 HZ1 LYS A 15 21.499 16.082 4.439 1.00 11.32 H new ATOM 0 HZ2 LYS A 15 22.490 14.836 5.030 1.00 11.32 H new ATOM 0 HZ3 LYS A 15 22.162 14.943 3.368 1.00 11.32 H new ATOM 245 N SER A 16 18.653 13.515 8.063 1.00 21.13 N ATOM 246 CA SER A 16 18.297 14.856 8.496 1.00 72.52 C ATOM 247 C SER A 16 18.090 14.879 10.012 1.00 73.45 C ATOM 248 O SER A 16 18.661 15.717 10.707 1.00 14.30 O ATOM 249 CB SER A 16 17.038 15.349 7.780 1.00 35.54 C ATOM 250 OG SER A 16 16.209 16.130 8.636 1.00 13.34 O ATOM 0 H SER A 16 17.912 13.014 7.573 1.00 21.13 H new ATOM 0 HA SER A 16 19.116 15.528 8.238 1.00 72.52 H new ATOM 0 HB2 SER A 16 17.324 15.943 6.912 1.00 35.54 H new ATOM 0 HB3 SER A 16 16.473 14.494 7.410 1.00 35.54 H new ATOM 0 HG SER A 16 15.417 16.427 8.142 1.00 13.34 H new ATOM 256 N ALA A 17 17.271 13.948 10.479 1.00 62.40 N ATOM 257 CA ALA A 17 16.981 13.850 11.900 1.00 45.55 C ATOM 258 C ALA A 17 18.266 13.503 12.655 1.00 72.31 C ATOM 259 O ALA A 17 18.317 13.605 13.880 1.00 50.24 O ATOM 260 CB ALA A 17 15.875 12.819 12.126 1.00 75.24 C ATOM 0 H ALA A 17 16.799 13.255 9.899 1.00 62.40 H new ATOM 0 HA ALA A 17 16.620 14.804 12.285 1.00 45.55 H new ATOM 0 HB1 ALA A 17 15.658 12.746 13.192 1.00 75.24 H new ATOM 0 HB2 ALA A 17 14.976 13.127 11.593 1.00 75.24 H new ATOM 0 HB3 ALA A 17 16.202 11.848 11.755 1.00 75.24 H new ATOM 266 N VAL A 18 19.271 13.098 11.893 1.00 44.40 N ATOM 267 CA VAL A 18 20.552 12.735 12.475 1.00 22.10 C ATOM 268 C VAL A 18 21.325 14.006 12.832 1.00 52.54 C ATOM 269 O VAL A 18 22.102 14.018 13.785 1.00 63.04 O ATOM 270 CB VAL A 18 21.319 11.817 11.521 1.00 42.23 C ATOM 271 CG1 VAL A 18 22.826 11.898 11.774 1.00 13.34 C ATOM 272 CG2 VAL A 18 20.822 10.374 11.629 1.00 14.52 C ATOM 0 H VAL A 18 19.224 13.013 10.878 1.00 44.40 H new ATOM 0 HA VAL A 18 20.406 12.174 13.398 1.00 22.10 H new ATOM 0 HB VAL A 18 21.131 12.161 10.504 1.00 42.23 H new ATOM 0 HG11 VAL A 18 23.347 11.236 11.083 1.00 13.34 H new ATOM 0 HG12 VAL A 18 23.166 12.922 11.621 1.00 13.34 H new ATOM 0 HG13 VAL A 18 23.040 11.594 12.799 1.00 13.34 H new ATOM 0 HG21 VAL A 18 21.384 9.743 10.940 1.00 14.52 H new ATOM 0 HG22 VAL A 18 20.965 10.015 12.648 1.00 14.52 H new ATOM 0 HG23 VAL A 18 19.763 10.334 11.375 1.00 14.52 H new ATOM 282 N GLY A 19 21.084 15.047 12.047 1.00 33.41 N ATOM 283 CA GLY A 19 21.747 16.320 12.268 1.00 1.31 C ATOM 284 C GLY A 19 21.528 16.811 13.701 1.00 50.54 C ATOM 285 O GLY A 19 22.487 17.045 14.434 1.00 22.12 O ATOM 0 H GLY A 19 20.439 15.034 11.257 1.00 33.41 H new ATOM 0 HA2 GLY A 19 22.815 16.216 12.074 1.00 1.31 H new ATOM 0 HA3 GLY A 19 21.366 17.060 11.564 1.00 1.31 H new ATOM 289 N PRO A 20 20.226 16.958 14.065 1.00 30.52 N ATOM 290 CA PRO A 20 19.869 17.417 15.397 1.00 74.44 C ATOM 291 C PRO A 20 20.070 16.308 16.431 1.00 21.25 C ATOM 292 O PRO A 20 20.280 16.585 17.611 1.00 12.52 O ATOM 293 CB PRO A 20 18.421 17.867 15.282 1.00 23.33 C ATOM 294 CG PRO A 20 17.881 17.215 14.020 1.00 53.22 C ATOM 295 CD PRO A 20 19.064 16.690 13.223 1.00 52.52 C ATOM 0 HA PRO A 20 20.500 18.235 15.744 1.00 74.44 H new ATOM 0 HB2 PRO A 20 17.846 17.561 16.156 1.00 23.33 H new ATOM 0 HB3 PRO A 20 18.353 18.953 15.220 1.00 23.33 H new ATOM 0 HG2 PRO A 20 17.200 16.402 14.272 1.00 53.22 H new ATOM 0 HG3 PRO A 20 17.314 17.936 13.431 1.00 53.22 H new ATOM 0 HD2 PRO A 20 18.961 15.625 13.017 1.00 52.52 H new ATOM 0 HD3 PRO A 20 19.148 17.194 12.260 1.00 52.52 H new ATOM 303 N ALA A 21 19.999 15.075 15.952 1.00 64.22 N ATOM 304 CA ALA A 21 20.172 13.923 16.821 1.00 74.24 C ATOM 305 C ALA A 21 21.486 14.063 17.592 1.00 74.13 C ATOM 306 O ALA A 21 21.639 13.495 18.672 1.00 41.10 O ATOM 307 CB ALA A 21 20.119 12.641 15.986 1.00 0.51 C ATOM 0 H ALA A 21 19.824 14.848 14.973 1.00 64.22 H new ATOM 0 HA ALA A 21 19.365 13.870 17.552 1.00 74.24 H new ATOM 0 HB1 ALA A 21 20.249 11.777 16.638 1.00 0.51 H new ATOM 0 HB2 ALA A 21 19.155 12.574 15.483 1.00 0.51 H new ATOM 0 HB3 ALA A 21 20.916 12.658 15.243 1.00 0.51 H new ATOM 313 N ASP A 22 22.400 14.822 17.006 1.00 1.24 N ATOM 314 CA ASP A 22 23.696 15.044 17.625 1.00 41.01 C ATOM 315 C ASP A 22 23.525 15.948 18.847 1.00 11.31 C ATOM 316 O ASP A 22 24.236 15.798 19.840 1.00 74.43 O ATOM 317 CB ASP A 22 24.658 15.735 16.656 1.00 15.43 C ATOM 318 CG ASP A 22 26.106 15.248 16.725 1.00 62.12 C ATOM 319 OD1 ASP A 22 26.889 15.689 17.580 1.00 74.03 O ATOM 320 OD2 ASP A 22 26.427 14.365 15.840 1.00 12.34 O ATOM 0 H ASP A 22 22.269 15.291 16.110 1.00 1.24 H new ATOM 0 HA ASP A 22 24.105 14.074 17.909 1.00 41.01 H new ATOM 0 HB2 ASP A 22 24.291 15.592 15.640 1.00 15.43 H new ATOM 0 HB3 ASP A 22 24.641 16.807 16.854 1.00 15.43 H new ATOM 326 N TRP A 23 22.578 16.868 18.735 1.00 51.11 N ATOM 327 CA TRP A 23 22.304 17.797 19.818 1.00 22.35 C ATOM 328 C TRP A 23 21.610 17.022 20.941 1.00 41.42 C ATOM 329 O TRP A 23 22.028 17.088 22.096 1.00 51.32 O ATOM 330 CB TRP A 23 21.488 18.992 19.323 1.00 32.12 C ATOM 331 CG TRP A 23 19.974 18.775 19.373 1.00 60.14 C ATOM 332 CD1 TRP A 23 19.117 18.704 18.345 1.00 13.11 C ATOM 333 CD2 TRP A 23 19.168 18.602 20.558 1.00 44.25 C ATOM 334 NE1 TRP A 23 17.823 18.499 18.779 1.00 12.22 N ATOM 335 CE2 TRP A 23 17.855 18.435 20.167 1.00 4.23 C ATOM 336 CE3 TRP A 23 19.537 18.587 21.914 1.00 2.32 C ATOM 337 CZ2 TRP A 23 16.805 18.242 21.073 1.00 62.42 C ATOM 338 CZ3 TRP A 23 18.476 18.393 22.807 1.00 70.14 C ATOM 339 CH2 TRP A 23 17.149 18.223 22.430 1.00 51.42 C ATOM 0 H TRP A 23 21.991 16.990 17.910 1.00 51.11 H new ATOM 0 HA TRP A 23 23.230 18.220 20.207 1.00 22.35 H new ATOM 0 HB2 TRP A 23 21.740 19.865 19.925 1.00 32.12 H new ATOM 0 HB3 TRP A 23 21.779 19.218 18.297 1.00 32.12 H new ATOM 0 HD1 TRP A 23 19.403 18.796 17.308 1.00 13.11 H new ATOM 0 HE1 TRP A 23 16.995 18.411 18.189 1.00 12.22 H new ATOM 0 HE3 TRP A 23 20.558 18.715 22.241 1.00 2.32 H new ATOM 0 HZ2 TRP A 23 15.785 18.115 20.743 1.00 62.42 H new ATOM 0 HZ3 TRP A 23 18.705 18.374 23.862 1.00 70.14 H new ATOM 0 HH2 TRP A 23 16.386 18.077 23.181 1.00 51.42 H new ATOM 350 N VAL A 24 20.562 16.306 20.562 1.00 52.33 N ATOM 351 CA VAL A 24 19.806 15.520 21.522 1.00 53.23 C ATOM 352 C VAL A 24 20.747 14.544 22.230 1.00 45.23 C ATOM 353 O VAL A 24 20.779 14.486 23.458 1.00 55.41 O ATOM 354 CB VAL A 24 18.637 14.823 20.822 1.00 22.43 C ATOM 355 CG1 VAL A 24 18.865 13.311 20.750 1.00 50.51 C ATOM 356 CG2 VAL A 24 17.312 15.145 21.516 1.00 71.05 C ATOM 0 H VAL A 24 20.218 16.254 19.603 1.00 52.33 H new ATOM 0 HA VAL A 24 19.372 16.165 22.286 1.00 53.23 H new ATOM 0 HB VAL A 24 18.582 15.203 19.802 1.00 22.43 H new ATOM 0 HG11 VAL A 24 18.020 12.839 20.248 1.00 50.51 H new ATOM 0 HG12 VAL A 24 19.779 13.107 20.192 1.00 50.51 H new ATOM 0 HG13 VAL A 24 18.959 12.909 21.759 1.00 50.51 H new ATOM 0 HG21 VAL A 24 16.498 14.637 20.999 1.00 71.05 H new ATOM 0 HG22 VAL A 24 17.352 14.806 22.551 1.00 71.05 H new ATOM 0 HG23 VAL A 24 17.141 16.221 21.493 1.00 71.05 H new ATOM 366 N ILE A 25 21.492 13.801 21.424 1.00 4.24 N ATOM 367 CA ILE A 25 22.433 12.831 21.958 1.00 34.54 C ATOM 368 C ILE A 25 23.529 13.563 22.734 1.00 25.31 C ATOM 369 O ILE A 25 24.044 13.046 23.725 1.00 44.34 O ATOM 370 CB ILE A 25 22.965 11.930 20.842 1.00 43.32 C ATOM 371 CG1 ILE A 25 23.162 10.497 21.340 1.00 72.02 C ATOM 372 CG2 ILE A 25 24.247 12.507 20.236 1.00 15.45 C ATOM 373 CD1 ILE A 25 21.993 9.605 20.917 1.00 31.34 C ATOM 0 H ILE A 25 21.463 13.851 20.406 1.00 4.24 H new ATOM 0 HA ILE A 25 21.935 12.165 22.663 1.00 34.54 H new ATOM 0 HB ILE A 25 22.220 11.895 20.047 1.00 43.32 H new ATOM 0 HG12 ILE A 25 24.094 10.095 20.942 1.00 72.02 H new ATOM 0 HG13 ILE A 25 23.252 10.495 22.426 1.00 72.02 H new ATOM 0 HG21 ILE A 25 24.604 11.848 19.445 1.00 15.45 H new ATOM 0 HG22 ILE A 25 24.041 13.493 19.820 1.00 15.45 H new ATOM 0 HG23 ILE A 25 25.010 12.591 21.010 1.00 15.45 H new ATOM 0 HD11 ILE A 25 22.157 8.592 21.283 1.00 31.34 H new ATOM 0 HD12 ILE A 25 21.066 9.997 21.336 1.00 31.34 H new ATOM 0 HD13 ILE A 25 21.921 9.590 19.829 1.00 31.34 H new ATOM 385 N SER A 26 23.854 14.754 22.254 1.00 5.13 N ATOM 386 CA SER A 26 24.881 15.563 22.890 1.00 32.54 C ATOM 387 C SER A 26 24.403 16.026 24.268 1.00 53.32 C ATOM 388 O SER A 26 25.190 16.101 25.210 1.00 63.24 O ATOM 389 CB SER A 26 25.249 16.768 22.023 1.00 70.33 C ATOM 390 OG SER A 26 25.925 17.776 22.769 1.00 64.11 O ATOM 0 H SER A 26 23.425 15.179 21.432 1.00 5.13 H new ATOM 0 HA SER A 26 25.774 14.950 23.009 1.00 32.54 H new ATOM 0 HB2 SER A 26 25.882 16.441 21.198 1.00 70.33 H new ATOM 0 HB3 SER A 26 24.344 17.188 21.583 1.00 70.33 H new ATOM 0 HG SER A 26 26.144 18.528 22.180 1.00 64.11 H new ATOM 396 N ALA A 27 23.114 16.326 24.341 1.00 2.14 N ATOM 397 CA ALA A 27 22.522 16.781 25.588 1.00 73.31 C ATOM 398 C ALA A 27 22.462 15.613 26.575 1.00 41.12 C ATOM 399 O ALA A 27 22.573 15.811 27.784 1.00 51.23 O ATOM 400 CB ALA A 27 21.142 17.379 25.309 1.00 54.22 C ATOM 0 H ALA A 27 22.464 16.263 23.558 1.00 2.14 H new ATOM 0 HA ALA A 27 23.132 17.564 26.039 1.00 73.31 H new ATOM 0 HB1 ALA A 27 20.698 17.720 26.244 1.00 54.22 H new ATOM 0 HB2 ALA A 27 21.242 18.222 24.626 1.00 54.22 H new ATOM 0 HB3 ALA A 27 20.501 16.621 24.858 1.00 54.22 H new ATOM 406 N VAL A 28 22.287 14.422 26.023 1.00 63.54 N ATOM 407 CA VAL A 28 22.212 13.222 26.839 1.00 13.02 C ATOM 408 C VAL A 28 23.585 12.939 27.451 1.00 43.22 C ATOM 409 O VAL A 28 23.707 12.773 28.664 1.00 54.34 O ATOM 410 CB VAL A 28 21.676 12.055 26.007 1.00 41.21 C ATOM 411 CG1 VAL A 28 21.671 10.759 26.819 1.00 24.15 C ATOM 412 CG2 VAL A 28 20.281 12.366 25.462 1.00 72.25 C ATOM 0 H VAL A 28 22.195 14.262 25.020 1.00 63.54 H new ATOM 0 HA VAL A 28 21.512 13.364 27.663 1.00 13.02 H new ATOM 0 HB VAL A 28 22.344 11.915 25.157 1.00 41.21 H new ATOM 0 HG11 VAL A 28 21.285 9.946 26.204 1.00 24.15 H new ATOM 0 HG12 VAL A 28 22.687 10.524 27.136 1.00 24.15 H new ATOM 0 HG13 VAL A 28 21.037 10.882 27.697 1.00 24.15 H new ATOM 0 HG21 VAL A 28 19.923 11.521 24.874 1.00 72.25 H new ATOM 0 HG22 VAL A 28 19.598 12.546 26.292 1.00 72.25 H new ATOM 0 HG23 VAL A 28 20.327 13.253 24.831 1.00 72.25 H new