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 16.067 11.030 6.171 1.00 43.13 N ATOM 204 CA TYR A 14 16.558 10.483 7.424 1.00 12.35 C ATOM 205 C TYR A 14 17.859 11.167 7.849 1.00 10.12 C ATOM 206 O TYR A 14 18.030 11.513 9.017 1.00 22.11 O ATOM 207 CB TYR A 14 16.837 9.003 7.158 1.00 31.23 C ATOM 208 CG TYR A 14 18.305 8.607 7.326 1.00 62.45 C ATOM 209 CD1 TYR A 14 18.922 8.744 8.553 1.00 53.25 C ATOM 210 CD2 TYR A 14 19.013 8.112 6.249 1.00 23.52 C ATOM 211 CE1 TYR A 14 20.304 8.371 8.710 1.00 54.31 C ATOM 212 CE2 TYR A 14 20.395 7.739 6.407 1.00 62.45 C ATOM 213 CZ TYR A 14 20.972 7.887 7.629 1.00 22.11 C ATOM 214 OH TYR A 14 22.277 7.535 7.778 1.00 64.33 O ATOM 0 HA TYR A 14 15.829 10.634 8.220 1.00 12.35 H new ATOM 0 HB2 TYR A 14 16.229 8.402 7.835 1.00 31.23 H new ATOM 0 HB3 TYR A 14 16.520 8.760 6.144 1.00 31.23 H new ATOM 0 HD1 TYR A 14 18.368 9.131 9.396 1.00 53.25 H new ATOM 0 HD2 TYR A 14 18.531 8.005 5.289 1.00 23.52 H new ATOM 0 HE1 TYR A 14 20.799 8.473 9.665 1.00 54.31 H new ATOM 0 HE2 TYR A 14 20.961 7.350 5.573 1.00 62.45 H new ATOM 0 HH TYR A 14 22.626 7.205 6.924 1.00 64.33 H new ATOM 224 N LYS A 15 18.743 11.342 6.878 1.00 72.44 N ATOM 225 CA LYS A 15 20.023 11.978 7.136 1.00 23.22 C ATOM 226 C LYS A 15 19.787 13.368 7.729 1.00 54.31 C ATOM 227 O LYS A 15 20.684 13.948 8.338 1.00 0.40 O ATOM 228 CB LYS A 15 20.882 11.987 5.870 1.00 3.11 C ATOM 229 CG LYS A 15 20.052 12.382 4.647 1.00 0.41 C ATOM 230 CD LYS A 15 20.795 13.409 3.789 1.00 75.52 C ATOM 231 CE LYS A 15 20.775 14.790 4.446 1.00 20.02 C ATOM 232 NZ LYS A 15 20.539 15.843 3.433 1.00 31.30 N ATOM 0 H LYS A 15 18.598 11.054 5.910 1.00 72.44 H new ATOM 0 HA LYS A 15 20.589 11.409 7.873 1.00 23.22 H new ATOM 0 HB2 LYS A 15 21.710 12.685 5.993 1.00 3.11 H new ATOM 0 HB3 LYS A 15 21.318 11.000 5.715 1.00 3.11 H new ATOM 0 HG2 LYS A 15 19.831 11.496 4.051 1.00 0.41 H new ATOM 0 HG3 LYS A 15 19.096 12.795 4.970 1.00 0.41 H new ATOM 0 HD2 LYS A 15 21.826 13.087 3.642 1.00 75.52 H new ATOM 0 HD3 LYS A 15 20.335 13.465 2.803 1.00 75.52 H new ATOM 0 HE2 LYS A 15 19.994 14.826 5.206 1.00 20.02 H new ATOM 0 HE3 LYS A 15 21.722 14.971 4.954 1.00 20.02 H new ATOM 0 HZ1 LYS A 15 20.528 16.774 3.896 1.00 31.30 H new ATOM 0 HZ2 LYS A 15 21.298 15.818 2.723 1.00 31.30 H new ATOM 0 HZ3 LYS A 15 19.624 15.678 2.967 1.00 31.30 H new ATOM 245 N SER A 16 18.574 13.863 7.530 1.00 73.23 N ATOM 246 CA SER A 16 18.208 15.174 8.037 1.00 54.41 C ATOM 247 C SER A 16 18.021 15.115 9.554 1.00 3.24 C ATOM 248 O SER A 16 18.589 15.925 10.285 1.00 5.22 O ATOM 249 CB SER A 16 16.933 15.688 7.365 1.00 14.43 C ATOM 250 OG SER A 16 16.051 16.309 8.297 1.00 2.03 O ATOM 0 H SER A 16 17.832 13.379 7.024 1.00 73.23 H new ATOM 0 HA SER A 16 19.015 15.868 7.804 1.00 54.41 H new ATOM 0 HB2 SER A 16 17.197 16.402 6.585 1.00 14.43 H new ATOM 0 HB3 SER A 16 16.420 14.859 6.878 1.00 14.43 H new ATOM 0 HG SER A 16 15.250 16.625 7.829 1.00 2.03 H new ATOM 256 N ALA A 17 17.223 14.149 9.983 1.00 22.52 N ATOM 257 CA ALA A 17 16.955 13.973 11.400 1.00 12.15 C ATOM 258 C ALA A 17 18.255 13.606 12.120 1.00 55.24 C ATOM 259 O ALA A 17 18.322 13.647 13.347 1.00 32.11 O ATOM 260 CB ALA A 17 15.866 12.914 11.587 1.00 44.12 C ATOM 0 H ALA A 17 16.753 13.479 9.374 1.00 22.52 H new ATOM 0 HA ALA A 17 16.586 14.901 11.838 1.00 12.15 H new ATOM 0 HB1 ALA A 17 15.665 12.782 12.650 1.00 44.12 H new ATOM 0 HB2 ALA A 17 14.955 13.236 11.083 1.00 44.12 H new ATOM 0 HB3 ALA A 17 16.201 11.968 11.161 1.00 44.12 H new ATOM 266 N VAL A 18 19.255 13.256 11.324 1.00 12.14 N ATOM 267 CA VAL A 18 20.549 12.882 11.870 1.00 53.33 C ATOM 268 C VAL A 18 21.308 14.145 12.281 1.00 42.31 C ATOM 269 O VAL A 18 22.108 14.117 13.215 1.00 33.42 O ATOM 270 CB VAL A 18 21.315 12.026 10.859 1.00 10.32 C ATOM 271 CG1 VAL A 18 22.824 12.115 11.098 1.00 34.21 C ATOM 272 CG2 VAL A 18 20.838 10.573 10.898 1.00 12.22 C ATOM 0 H VAL A 18 19.195 13.224 10.306 1.00 12.14 H new ATOM 0 HA VAL A 18 20.425 12.272 12.765 1.00 53.33 H new ATOM 0 HB VAL A 18 21.110 12.419 9.863 1.00 10.32 H new ATOM 0 HG11 VAL A 18 23.345 11.498 10.366 1.00 34.21 H new ATOM 0 HG12 VAL A 18 23.148 13.151 10.996 1.00 34.21 H new ATOM 0 HG13 VAL A 18 23.055 11.760 12.102 1.00 34.21 H new ATOM 0 HG21 VAL A 18 21.398 9.986 10.170 1.00 12.22 H new ATOM 0 HG22 VAL A 18 20.999 10.164 11.895 1.00 12.22 H new ATOM 0 HG23 VAL A 18 19.776 10.532 10.656 1.00 12.22 H new ATOM 282 N GLY A 19 21.031 15.224 11.563 1.00 63.21 N ATOM 283 CA GLY A 19 21.678 16.495 11.841 1.00 24.34 C ATOM 284 C GLY A 19 21.469 16.909 13.299 1.00 31.24 C ATOM 285 O GLY A 19 22.433 17.118 14.034 1.00 42.13 O ATOM 0 H GLY A 19 20.367 15.244 10.789 1.00 63.21 H new ATOM 0 HA2 GLY A 19 22.745 16.418 11.630 1.00 24.34 H new ATOM 0 HA3 GLY A 19 21.277 17.263 11.180 1.00 24.34 H new ATOM 289 N PRO A 20 20.169 17.018 13.685 1.00 63.51 N ATOM 290 CA PRO A 20 19.821 17.403 15.042 1.00 71.12 C ATOM 291 C PRO A 20 20.049 16.246 16.016 1.00 22.43 C ATOM 292 O PRO A 20 20.257 16.465 17.209 1.00 43.14 O ATOM 293 CB PRO A 20 18.366 17.838 14.966 1.00 24.42 C ATOM 294 CG PRO A 20 17.820 17.244 13.678 1.00 63.12 C ATOM 295 CD PRO A 20 19.001 16.777 12.842 1.00 3.44 C ATOM 0 HA PRO A 20 20.445 18.211 15.423 1.00 71.12 H new ATOM 0 HB2 PRO A 20 17.806 17.480 15.830 1.00 24.42 H new ATOM 0 HB3 PRO A 20 18.283 18.925 14.961 1.00 24.42 H new ATOM 0 HG2 PRO A 20 17.153 16.410 13.895 1.00 63.12 H new ATOM 0 HG3 PRO A 20 17.236 17.986 13.133 1.00 63.12 H new ATOM 0 HD2 PRO A 20 18.910 15.722 12.583 1.00 3.44 H new ATOM 0 HD3 PRO A 20 19.067 17.331 11.906 1.00 3.44 H new ATOM 303 N ALA A 21 20.003 15.038 15.473 1.00 53.35 N ATOM 304 CA ALA A 21 20.202 13.846 16.279 1.00 41.11 C ATOM 305 C ALA A 21 21.524 13.965 17.039 1.00 5.11 C ATOM 306 O ALA A 21 21.699 13.348 18.089 1.00 51.22 O ATOM 307 CB ALA A 21 20.155 12.608 15.381 1.00 42.43 C ATOM 0 H ALA A 21 19.831 14.859 14.484 1.00 53.35 H new ATOM 0 HA ALA A 21 19.406 13.744 17.016 1.00 41.11 H new ATOM 0 HB1 ALA A 21 20.304 11.714 15.986 1.00 42.43 H new ATOM 0 HB2 ALA A 21 19.185 12.554 14.887 1.00 42.43 H new ATOM 0 HB3 ALA A 21 20.942 12.673 14.630 1.00 42.43 H new ATOM 313 N ASP A 22 22.422 14.763 16.479 1.00 22.34 N ATOM 314 CA ASP A 22 23.724 14.971 17.091 1.00 34.45 C ATOM 315 C ASP A 22 23.561 15.830 18.347 1.00 53.13 C ATOM 316 O ASP A 22 24.304 15.670 19.314 1.00 52.03 O ATOM 317 CB ASP A 22 24.670 15.702 16.138 1.00 64.44 C ATOM 318 CG ASP A 22 26.118 15.208 16.159 1.00 24.22 C ATOM 319 OD1 ASP A 22 26.838 15.295 15.153 1.00 0.22 O ATOM 320 OD2 ASP A 22 26.508 14.709 17.283 1.00 15.04 O ATOM 0 H ASP A 22 22.274 15.273 15.608 1.00 22.34 H new ATOM 0 HA ASP A 22 24.142 13.994 17.335 1.00 34.45 H new ATOM 0 HB2 ASP A 22 24.284 15.607 15.123 1.00 64.44 H new ATOM 0 HB3 ASP A 22 24.661 16.764 16.384 1.00 64.44 H new ATOM 326 N TRP A 23 22.584 16.723 18.291 1.00 52.33 N ATOM 327 CA TRP A 23 22.314 17.608 19.411 1.00 12.31 C ATOM 328 C TRP A 23 21.671 16.779 20.525 1.00 63.13 C ATOM 329 O TRP A 23 22.127 16.808 21.667 1.00 73.01 O ATOM 330 CB TRP A 23 21.452 18.795 18.977 1.00 51.43 C ATOM 331 CG TRP A 23 19.947 18.545 19.087 1.00 14.02 C ATOM 332 CD1 TRP A 23 19.045 18.484 18.097 1.00 5.52 C ATOM 333 CD2 TRP A 23 19.199 18.322 20.301 1.00 11.43 C ATOM 334 NE1 TRP A 23 17.777 18.240 18.582 1.00 13.24 N ATOM 335 CE2 TRP A 23 17.873 18.138 19.965 1.00 1.44 C ATOM 336 CE3 TRP A 23 19.629 18.278 21.639 1.00 34.23 C ATOM 337 CZ2 TRP A 23 16.869 17.898 20.911 1.00 60.53 C ATOM 338 CZ3 TRP A 23 18.613 18.036 22.572 1.00 11.11 C ATOM 339 CH2 TRP A 23 17.274 17.849 22.250 1.00 33.00 C ATOM 0 H TRP A 23 21.970 16.853 17.487 1.00 52.33 H new ATOM 0 HA TRP A 23 23.239 18.043 19.790 1.00 12.31 H new ATOM 0 HB2 TRP A 23 21.711 19.661 19.586 1.00 51.43 H new ATOM 0 HB3 TRP A 23 21.693 19.048 17.945 1.00 51.43 H new ATOM 0 HD1 TRP A 23 19.282 18.610 17.051 1.00 5.52 H new ATOM 0 HE1 TRP A 23 16.925 18.151 18.028 1.00 13.24 H new ATOM 0 HE3 TRP A 23 20.661 18.420 21.925 1.00 34.23 H new ATOM 0 HZ2 TRP A 23 15.838 17.758 20.623 1.00 60.53 H new ATOM 0 HZ3 TRP A 23 18.889 17.992 23.615 1.00 11.11 H new ATOM 0 HH2 TRP A 23 16.549 17.667 23.030 1.00 33.00 H new ATOM 350 N VAL A 24 20.623 16.059 20.153 1.00 60.12 N ATOM 351 CA VAL A 24 19.913 15.223 21.106 1.00 23.20 C ATOM 352 C VAL A 24 20.895 14.238 21.745 1.00 42.44 C ATOM 353 O VAL A 24 20.985 14.151 22.968 1.00 10.32 O ATOM 354 CB VAL A 24 18.735 14.530 20.419 1.00 54.43 C ATOM 355 CG1 VAL A 24 18.974 13.024 20.305 1.00 21.45 C ATOM 356 CG2 VAL A 24 17.424 14.824 21.151 1.00 74.20 C ATOM 0 H VAL A 24 20.248 16.037 19.205 1.00 60.12 H new ATOM 0 HA VAL A 24 19.493 15.831 21.908 1.00 23.20 H new ATOM 0 HB VAL A 24 18.653 14.932 19.409 1.00 54.43 H new ATOM 0 HG11 VAL A 24 18.121 12.556 19.813 1.00 21.45 H new ATOM 0 HG12 VAL A 24 19.875 12.842 19.720 1.00 21.45 H new ATOM 0 HG13 VAL A 24 19.096 12.599 21.301 1.00 21.45 H new ATOM 0 HG21 VAL A 24 16.602 14.320 20.642 1.00 74.20 H new ATOM 0 HG22 VAL A 24 17.492 14.463 22.177 1.00 74.20 H new ATOM 0 HG23 VAL A 24 17.243 15.899 21.155 1.00 74.20 H new ATOM 366 N ILE A 25 21.607 13.522 20.887 1.00 32.30 N ATOM 367 CA ILE A 25 22.579 12.547 21.352 1.00 32.21 C ATOM 368 C ILE A 25 23.645 13.256 22.190 1.00 60.24 C ATOM 369 O ILE A 25 24.158 12.692 23.155 1.00 35.31 O ATOM 370 CB ILE A 25 23.149 11.754 20.174 1.00 53.41 C ATOM 371 CG1 ILE A 25 23.421 10.302 20.570 1.00 20.15 C ATOM 372 CG2 ILE A 25 24.395 12.437 19.606 1.00 73.33 C ATOM 373 CD1 ILE A 25 22.409 9.357 19.920 1.00 60.14 C ATOM 0 H ILE A 25 21.530 13.598 19.873 1.00 32.30 H new ATOM 0 HA ILE A 25 22.101 11.812 21.999 1.00 32.21 H new ATOM 0 HB ILE A 25 22.402 11.736 19.381 1.00 53.41 H new ATOM 0 HG12 ILE A 25 24.431 10.022 20.269 1.00 20.15 H new ATOM 0 HG13 ILE A 25 23.373 10.202 21.654 1.00 20.15 H new ATOM 0 HG21 ILE A 25 24.781 11.853 18.770 1.00 73.33 H new ATOM 0 HG22 ILE A 25 24.136 13.438 19.261 1.00 73.33 H new ATOM 0 HG23 ILE A 25 25.157 12.507 20.382 1.00 73.33 H new ATOM 0 HD11 ILE A 25 22.625 8.331 20.218 1.00 60.14 H new ATOM 0 HD12 ILE A 25 21.403 9.624 20.242 1.00 60.14 H new ATOM 0 HD13 ILE A 25 22.477 9.441 18.835 1.00 60.14 H new ATOM 385 N SER A 26 23.948 14.482 21.789 1.00 15.04 N ATOM 386 CA SER A 26 24.943 15.274 22.491 1.00 25.10 C ATOM 387 C SER A 26 24.449 15.607 23.900 1.00 1.50 C ATOM 388 O SER A 26 25.203 15.507 24.866 1.00 5.24 O ATOM 389 CB SER A 26 25.266 16.558 21.724 1.00 24.21 C ATOM 390 OG SER A 26 25.906 17.527 22.550 1.00 31.25 O ATOM 0 H SER A 26 23.522 14.946 20.987 1.00 15.04 H new ATOM 0 HA SER A 26 25.858 14.686 22.564 1.00 25.10 H new ATOM 0 HB2 SER A 26 25.910 16.322 20.877 1.00 24.21 H new ATOM 0 HB3 SER A 26 24.346 16.979 21.318 1.00 24.21 H new ATOM 0 HG SER A 26 26.097 18.331 22.023 1.00 31.25 H new ATOM 396 N ALA A 27 23.185 15.997 23.972 1.00 11.31 N ATOM 397 CA ALA A 27 22.581 16.346 25.247 1.00 51.22 C ATOM 398 C ALA A 27 22.392 15.078 26.081 1.00 23.31 C ATOM 399 O ALA A 27 22.434 15.126 27.309 1.00 13.44 O ATOM 400 CB ALA A 27 21.263 17.085 25.002 1.00 23.44 C ATOM 0 H ALA A 27 22.562 16.079 23.168 1.00 11.31 H new ATOM 0 HA ALA A 27 23.231 17.016 25.809 1.00 51.22 H new ATOM 0 HB1 ALA A 27 20.810 17.347 25.958 1.00 23.44 H new ATOM 0 HB2 ALA A 27 21.456 17.993 24.431 1.00 23.44 H new ATOM 0 HB3 ALA A 27 20.584 16.442 24.442 1.00 23.44 H new ATOM 406 N VAL A 28 22.189 13.972 25.380 1.00 22.34 N ATOM 407 CA VAL A 28 21.994 12.692 26.041 1.00 1.31 C ATOM 408 C VAL A 28 23.255 12.332 26.829 1.00 44.52 C ATOM 409 O VAL A 28 23.181 12.016 28.015 1.00 5.22 O ATOM 410 CB VAL A 28 21.606 11.627 25.014 1.00 63.31 C ATOM 411 CG1 VAL A 28 21.509 10.246 25.666 1.00 5.12 C ATOM 412 CG2 VAL A 28 20.298 11.994 24.310 1.00 23.22 C ATOM 0 H VAL A 28 22.155 13.936 24.361 1.00 22.34 H new ATOM 0 HA VAL A 28 21.172 12.752 26.754 1.00 1.31 H new ATOM 0 HB VAL A 28 22.392 11.587 24.260 1.00 63.31 H new ATOM 0 HG11 VAL A 28 21.232 9.507 24.914 1.00 5.12 H new ATOM 0 HG12 VAL A 28 22.473 9.979 26.098 1.00 5.12 H new ATOM 0 HG13 VAL A 28 20.753 10.266 26.451 1.00 5.12 H new ATOM 0 HG21 VAL A 28 20.045 11.220 23.585 1.00 23.22 H new ATOM 0 HG22 VAL A 28 19.499 12.076 25.047 1.00 23.22 H new ATOM 0 HG23 VAL A 28 20.417 12.948 23.796 1.00 23.22 H new