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 15.984 9.752 6.116 1.00 34.31 N ATOM 204 CA TYR A 14 16.620 9.330 7.353 1.00 72.04 C ATOM 205 C TYR A 14 17.754 10.282 7.738 1.00 62.32 C ATOM 206 O TYR A 14 17.882 10.662 8.900 1.00 0.35 O ATOM 207 CB TYR A 14 17.205 7.944 7.074 1.00 2.12 C ATOM 208 CG TYR A 14 18.731 7.881 7.174 1.00 14.51 C ATOM 209 CD1 TYR A 14 19.356 8.157 8.373 1.00 15.13 C ATOM 210 CD2 TYR A 14 19.482 7.549 6.065 1.00 52.21 C ATOM 211 CE1 TYR A 14 20.791 8.098 8.467 1.00 2.23 C ATOM 212 CE2 TYR A 14 20.918 7.490 6.159 1.00 55.31 C ATOM 213 CZ TYR A 14 21.501 7.768 7.355 1.00 24.35 C ATOM 214 OH TYR A 14 22.857 7.712 7.444 1.00 23.03 O ATOM 0 HA TYR A 14 15.901 9.323 8.172 1.00 72.04 H new ATOM 0 HB2 TYR A 14 16.775 7.231 7.778 1.00 2.12 H new ATOM 0 HB3 TYR A 14 16.903 7.628 6.076 1.00 2.12 H new ATOM 0 HD1 TYR A 14 18.768 8.417 9.241 1.00 15.13 H new ATOM 0 HD2 TYR A 14 18.993 7.333 5.127 1.00 52.21 H new ATOM 0 HE1 TYR A 14 21.293 8.311 9.399 1.00 2.23 H new ATOM 0 HE2 TYR A 14 21.518 7.231 5.299 1.00 55.31 H new ATOM 0 HH TYR A 14 23.232 7.463 6.573 1.00 23.03 H new ATOM 224 N LYS A 15 18.549 10.639 6.740 1.00 71.33 N ATOM 225 CA LYS A 15 19.668 11.539 6.959 1.00 23.34 C ATOM 226 C LYS A 15 19.155 12.844 7.572 1.00 64.51 C ATOM 227 O LYS A 15 19.926 13.604 8.156 1.00 13.11 O ATOM 228 CB LYS A 15 20.459 11.736 5.665 1.00 42.24 C ATOM 229 CG LYS A 15 19.520 11.943 4.475 1.00 51.53 C ATOM 230 CD LYS A 15 20.000 13.097 3.592 1.00 52.31 C ATOM 231 CE LYS A 15 19.271 14.396 3.943 1.00 3.02 C ATOM 232 NZ LYS A 15 20.164 15.303 4.698 1.00 4.30 N ATOM 0 H LYS A 15 18.440 10.321 5.777 1.00 71.33 H new ATOM 0 HA LYS A 15 20.371 11.107 7.671 1.00 23.34 H new ATOM 0 HB2 LYS A 15 21.120 12.597 5.766 1.00 42.24 H new ATOM 0 HB3 LYS A 15 21.093 10.867 5.486 1.00 42.24 H new ATOM 0 HG2 LYS A 15 19.467 11.027 3.886 1.00 51.53 H new ATOM 0 HG3 LYS A 15 18.512 12.150 4.834 1.00 51.53 H new ATOM 0 HD2 LYS A 15 21.074 13.233 3.718 1.00 52.31 H new ATOM 0 HD3 LYS A 15 19.830 12.852 2.543 1.00 52.31 H new ATOM 0 HE2 LYS A 15 18.931 14.887 3.031 1.00 3.02 H new ATOM 0 HE3 LYS A 15 18.384 14.173 4.535 1.00 3.02 H new ATOM 0 HZ1 LYS A 15 19.654 16.180 4.928 1.00 4.30 H new ATOM 0 HZ2 LYS A 15 20.468 14.838 5.577 1.00 4.30 H new ATOM 0 HZ3 LYS A 15 20.998 15.529 4.120 1.00 4.30 H new ATOM 245 N SER A 16 17.858 13.063 7.417 1.00 31.44 N ATOM 246 CA SER A 16 17.233 14.262 7.948 1.00 41.30 C ATOM 247 C SER A 16 17.116 14.162 9.470 1.00 3.02 C ATOM 248 O SER A 16 17.525 15.073 10.189 1.00 34.21 O ATOM 249 CB SER A 16 15.855 14.487 7.324 1.00 54.54 C ATOM 250 OG SER A 16 15.793 15.710 6.593 1.00 34.51 O ATOM 0 H SER A 16 17.223 12.430 6.931 1.00 31.44 H new ATOM 0 HA SER A 16 17.861 15.116 7.694 1.00 41.30 H new ATOM 0 HB2 SER A 16 15.617 13.656 6.660 1.00 54.54 H new ATOM 0 HB3 SER A 16 15.099 14.495 8.109 1.00 54.54 H new ATOM 0 HG SER A 16 14.898 15.816 6.209 1.00 34.51 H new ATOM 256 N ALA A 17 16.557 13.047 9.917 1.00 70.04 N ATOM 257 CA ALA A 17 16.381 12.816 11.340 1.00 23.33 C ATOM 258 C ALA A 17 17.753 12.733 12.012 1.00 24.32 C ATOM 259 O ALA A 17 17.853 12.784 13.237 1.00 32.11 O ATOM 260 CB ALA A 17 15.550 11.549 11.553 1.00 23.12 C ATOM 0 H ALA A 17 16.220 12.293 9.318 1.00 70.04 H new ATOM 0 HA ALA A 17 15.838 13.643 11.799 1.00 23.33 H new ATOM 0 HB1 ALA A 17 15.418 11.376 12.621 1.00 23.12 H new ATOM 0 HB2 ALA A 17 14.575 11.670 11.082 1.00 23.12 H new ATOM 0 HB3 ALA A 17 16.065 10.697 11.108 1.00 23.12 H new ATOM 266 N VAL A 18 18.777 12.606 11.181 1.00 62.11 N ATOM 267 CA VAL A 18 20.139 12.515 11.679 1.00 1.32 C ATOM 268 C VAL A 18 20.626 13.910 12.077 1.00 51.21 C ATOM 269 O VAL A 18 21.444 14.051 12.985 1.00 71.33 O ATOM 270 CB VAL A 18 21.035 11.845 10.636 1.00 73.45 C ATOM 271 CG1 VAL A 18 22.497 12.252 10.825 1.00 22.53 C ATOM 272 CG2 VAL A 18 20.879 10.323 10.676 1.00 0.11 C ATOM 0 H VAL A 18 18.691 12.564 10.166 1.00 62.11 H new ATOM 0 HA VAL A 18 20.178 11.890 12.571 1.00 1.32 H new ATOM 0 HB VAL A 18 20.717 12.189 9.652 1.00 73.45 H new ATOM 0 HG11 VAL A 18 23.112 11.761 10.070 1.00 22.53 H new ATOM 0 HG12 VAL A 18 22.590 13.333 10.722 1.00 22.53 H new ATOM 0 HG13 VAL A 18 22.833 11.952 11.818 1.00 22.53 H new ATOM 0 HG21 VAL A 18 21.527 9.871 9.925 1.00 0.11 H new ATOM 0 HG22 VAL A 18 21.157 9.955 11.664 1.00 0.11 H new ATOM 0 HG23 VAL A 18 19.842 10.058 10.468 1.00 0.11 H new ATOM 282 N GLY A 19 20.102 14.906 11.378 1.00 43.43 N ATOM 283 CA GLY A 19 20.473 16.285 11.646 1.00 3.35 C ATOM 284 C GLY A 19 20.231 16.642 13.114 1.00 13.34 C ATOM 285 O GLY A 19 21.153 17.051 13.818 1.00 31.02 O ATOM 0 H GLY A 19 19.423 14.785 10.626 1.00 43.43 H new ATOM 0 HA2 GLY A 19 21.524 16.437 11.399 1.00 3.35 H new ATOM 0 HA3 GLY A 19 19.895 16.952 11.006 1.00 3.35 H new ATOM 289 N PRO A 20 18.952 16.471 13.544 1.00 72.51 N ATOM 290 CA PRO A 20 18.576 16.770 14.915 1.00 23.12 C ATOM 291 C PRO A 20 19.079 15.686 15.871 1.00 44.03 C ATOM 292 O PRO A 20 19.277 15.942 17.057 1.00 12.54 O ATOM 293 CB PRO A 20 17.061 16.884 14.892 1.00 52.50 C ATOM 294 CG PRO A 20 16.610 16.191 13.617 1.00 72.40 C ATOM 295 CD PRO A 20 17.834 15.988 12.738 1.00 14.44 C ATOM 0 HA PRO A 20 19.026 17.692 15.282 1.00 23.12 H new ATOM 0 HB2 PRO A 20 16.620 16.412 15.770 1.00 52.50 H new ATOM 0 HB3 PRO A 20 16.748 17.928 14.901 1.00 52.50 H new ATOM 0 HG2 PRO A 20 16.143 15.234 13.848 1.00 72.40 H new ATOM 0 HG3 PRO A 20 15.864 16.793 13.099 1.00 72.40 H new ATOM 0 HD2 PRO A 20 17.961 14.939 12.472 1.00 14.44 H new ATOM 0 HD3 PRO A 20 17.749 16.545 11.805 1.00 14.44 H new ATOM 303 N ALA A 21 19.273 14.498 15.318 1.00 73.35 N ATOM 304 CA ALA A 21 19.749 13.374 16.106 1.00 63.13 C ATOM 305 C ALA A 21 21.041 13.771 16.822 1.00 24.35 C ATOM 306 O ALA A 21 21.380 13.203 17.860 1.00 73.33 O ATOM 307 CB ALA A 21 19.936 12.156 15.198 1.00 3.51 C ATOM 0 H ALA A 21 19.109 14.289 14.333 1.00 73.35 H new ATOM 0 HA ALA A 21 19.019 13.103 16.868 1.00 63.13 H new ATOM 0 HB1 ALA A 21 20.293 11.313 15.789 1.00 3.51 H new ATOM 0 HB2 ALA A 21 18.984 11.897 14.735 1.00 3.51 H new ATOM 0 HB3 ALA A 21 20.665 12.389 14.422 1.00 3.51 H new ATOM 313 N ASP A 22 21.728 14.743 16.241 1.00 3.00 N ATOM 314 CA ASP A 22 22.976 15.222 16.811 1.00 12.53 C ATOM 315 C ASP A 22 22.677 16.025 18.079 1.00 32.13 C ATOM 316 O ASP A 22 23.470 16.025 19.019 1.00 10.24 O ATOM 317 CB ASP A 22 23.712 16.141 15.833 1.00 35.43 C ATOM 318 CG ASP A 22 25.231 15.967 15.802 1.00 3.33 C ATOM 319 OD1 ASP A 22 25.827 15.386 16.722 1.00 52.13 O ATOM 320 OD2 ASP A 22 25.816 16.465 14.766 1.00 53.34 O ATOM 0 H ASP A 22 21.444 15.212 15.381 1.00 3.00 H new ATOM 0 HA ASP A 22 23.600 14.356 17.032 1.00 12.53 H new ATOM 0 HB2 ASP A 22 23.321 15.968 14.830 1.00 35.43 H new ATOM 0 HB3 ASP A 22 23.485 17.176 16.089 1.00 35.43 H new ATOM 326 N TRP A 23 21.531 16.689 18.064 1.00 15.03 N ATOM 327 CA TRP A 23 21.117 17.494 19.201 1.00 31.33 C ATOM 328 C TRP A 23 20.705 16.544 20.328 1.00 73.03 C ATOM 329 O TRP A 23 21.182 16.667 21.455 1.00 44.35 O ATOM 330 CB TRP A 23 20.007 18.471 18.807 1.00 64.41 C ATOM 331 CG TRP A 23 18.595 17.905 18.965 1.00 72.53 C ATOM 332 CD1 TRP A 23 17.694 17.655 18.005 1.00 52.24 C ATOM 333 CD2 TRP A 23 17.954 17.525 20.201 1.00 72.22 C ATOM 334 NE1 TRP A 23 16.524 17.145 18.529 1.00 32.11 N ATOM 335 CE2 TRP A 23 16.687 17.063 19.907 1.00 20.11 C ATOM 336 CE3 TRP A 23 18.429 17.570 21.523 1.00 12.03 C ATOM 337 CZ2 TRP A 23 15.790 16.611 20.883 1.00 44.32 C ATOM 338 CZ3 TRP A 23 17.521 17.115 22.487 1.00 55.22 C ATOM 339 CH2 TRP A 23 16.242 16.647 22.207 1.00 12.35 C ATOM 0 H TRP A 23 20.876 16.686 17.282 1.00 15.03 H new ATOM 0 HA TRP A 23 21.940 18.116 19.553 1.00 31.33 H new ATOM 0 HB2 TRP A 23 20.097 19.371 19.415 1.00 64.41 H new ATOM 0 HB3 TRP A 23 20.153 18.771 17.769 1.00 64.41 H new ATOM 0 HD1 TRP A 23 17.863 17.831 16.953 1.00 52.24 H new ATOM 0 HE1 TRP A 23 15.693 16.877 18.002 1.00 32.11 H new ATOM 0 HE3 TRP A 23 19.416 17.927 21.775 1.00 12.03 H new ATOM 0 HZ2 TRP A 23 14.803 16.254 20.628 1.00 44.32 H new ATOM 0 HZ3 TRP A 23 17.836 17.129 23.520 1.00 55.22 H new ATOM 0 HH2 TRP A 23 15.600 16.313 23.008 1.00 12.35 H new ATOM 350 N VAL A 24 19.822 15.618 19.984 1.00 20.41 N ATOM 351 CA VAL A 24 19.340 14.647 20.952 1.00 1.34 C ATOM 352 C VAL A 24 20.531 13.894 21.549 1.00 74.00 C ATOM 353 O VAL A 24 20.679 13.826 22.768 1.00 2.21 O ATOM 354 CB VAL A 24 18.313 13.721 20.298 1.00 23.41 C ATOM 355 CG1 VAL A 24 18.865 12.300 20.163 1.00 35.25 C ATOM 356 CG2 VAL A 24 16.996 13.726 21.076 1.00 53.43 C ATOM 0 H VAL A 24 19.428 15.519 19.048 1.00 20.41 H new ATOM 0 HA VAL A 24 18.828 15.148 21.773 1.00 1.34 H new ATOM 0 HB VAL A 24 18.111 14.099 19.296 1.00 23.41 H new ATOM 0 HG11 VAL A 24 18.116 11.661 19.695 1.00 35.25 H new ATOM 0 HG12 VAL A 24 19.764 12.316 19.547 1.00 35.25 H new ATOM 0 HG13 VAL A 24 19.109 11.909 21.151 1.00 35.25 H new ATOM 0 HG21 VAL A 24 16.284 13.060 20.590 1.00 53.43 H new ATOM 0 HG22 VAL A 24 17.174 13.385 22.096 1.00 53.43 H new ATOM 0 HG23 VAL A 24 16.590 14.737 21.098 1.00 53.43 H new ATOM 366 N ILE A 25 21.348 13.347 20.662 1.00 65.22 N ATOM 367 CA ILE A 25 22.521 12.601 21.085 1.00 23.14 C ATOM 368 C ILE A 25 23.440 13.519 21.894 1.00 13.22 C ATOM 369 O ILE A 25 24.093 13.075 22.837 1.00 11.43 O ATOM 370 CB ILE A 25 23.207 11.951 19.882 1.00 53.24 C ATOM 371 CG1 ILE A 25 23.796 10.590 20.255 1.00 20.51 C ATOM 372 CG2 ILE A 25 24.258 12.885 19.279 1.00 3.24 C ATOM 373 CD1 ILE A 25 22.742 9.486 20.141 1.00 3.11 C ATOM 0 H ILE A 25 21.221 13.405 19.652 1.00 65.22 H new ATOM 0 HA ILE A 25 22.232 11.779 21.740 1.00 23.14 H new ATOM 0 HB ILE A 25 22.454 11.775 19.114 1.00 53.24 H new ATOM 0 HG12 ILE A 25 24.638 10.363 19.601 1.00 20.51 H new ATOM 0 HG13 ILE A 25 24.183 10.624 21.273 1.00 20.51 H new ATOM 0 HG21 ILE A 25 24.730 12.398 18.426 1.00 3.24 H new ATOM 0 HG22 ILE A 25 23.779 13.808 18.951 1.00 3.24 H new ATOM 0 HG23 ILE A 25 25.014 13.115 20.030 1.00 3.24 H new ATOM 0 HD11 ILE A 25 23.187 8.529 20.412 1.00 3.11 H new ATOM 0 HD12 ILE A 25 21.913 9.704 20.814 1.00 3.11 H new ATOM 0 HD13 ILE A 25 22.374 9.438 19.116 1.00 3.11 H new ATOM 385 N SER A 26 23.460 14.783 21.496 1.00 63.43 N ATOM 386 CA SER A 26 24.288 15.767 22.172 1.00 53.23 C ATOM 387 C SER A 26 23.782 15.984 23.599 1.00 11.33 C ATOM 388 O SER A 26 24.573 16.044 24.540 1.00 53.14 O ATOM 389 CB SER A 26 24.303 17.092 21.407 1.00 41.21 C ATOM 390 OG SER A 26 24.757 18.172 22.219 1.00 64.15 O ATOM 0 H SER A 26 22.916 15.148 20.714 1.00 63.43 H new ATOM 0 HA SER A 26 25.309 15.388 22.209 1.00 53.23 H new ATOM 0 HB2 SER A 26 24.948 16.999 20.533 1.00 41.21 H new ATOM 0 HB3 SER A 26 23.300 17.311 21.041 1.00 41.21 H new ATOM 0 HG SER A 26 24.754 19.000 21.694 1.00 64.15 H new ATOM 396 N ALA A 27 22.467 16.096 23.716 1.00 10.14 N ATOM 397 CA ALA A 27 21.846 16.305 25.013 1.00 2.25 C ATOM 398 C ALA A 27 21.960 15.023 25.841 1.00 1.51 C ATOM 399 O ALA A 27 22.032 15.077 27.068 1.00 72.21 O ATOM 400 CB ALA A 27 20.394 16.747 24.819 1.00 22.15 C ATOM 0 H ALA A 27 21.814 16.046 22.934 1.00 10.14 H new ATOM 0 HA ALA A 27 22.357 17.097 25.560 1.00 2.25 H new ATOM 0 HB1 ALA A 27 19.928 16.904 25.792 1.00 22.15 H new ATOM 0 HB2 ALA A 27 20.370 17.677 24.251 1.00 22.15 H new ATOM 0 HB3 ALA A 27 19.848 15.976 24.276 1.00 22.15 H new ATOM 406 N VAL A 28 21.973 13.901 25.137 1.00 43.43 N ATOM 407 CA VAL A 28 22.077 12.608 25.791 1.00 43.20 C ATOM 408 C VAL A 28 23.412 12.523 26.534 1.00 11.32 C ATOM 409 O VAL A 28 23.447 12.196 27.719 1.00 31.32 O ATOM 410 CB VAL A 28 21.891 11.487 24.767 1.00 61.04 C ATOM 411 CG1 VAL A 28 22.114 10.116 25.408 1.00 70.11 C ATOM 412 CG2 VAL A 28 20.511 11.568 24.110 1.00 24.32 C ATOM 0 H VAL A 28 21.913 13.861 24.120 1.00 43.43 H new ATOM 0 HA VAL A 28 21.285 12.489 26.530 1.00 43.20 H new ATOM 0 HB VAL A 28 22.641 11.618 23.987 1.00 61.04 H new ATOM 0 HG11 VAL A 28 21.976 9.337 24.658 1.00 70.11 H new ATOM 0 HG12 VAL A 28 23.127 10.061 25.806 1.00 70.11 H new ATOM 0 HG13 VAL A 28 21.398 9.972 26.217 1.00 70.11 H new ATOM 0 HG21 VAL A 28 20.405 10.760 23.386 1.00 24.32 H new ATOM 0 HG22 VAL A 28 19.739 11.475 24.873 1.00 24.32 H new ATOM 0 HG23 VAL A 28 20.406 12.526 23.602 1.00 24.32 H new