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 98:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 16.314 10.148 5.806 1.00 45.31 N ATOM 204 CA TYR A 14 16.811 9.666 7.083 1.00 24.03 C ATOM 205 C TYR A 14 17.993 10.510 7.566 1.00 61.31 C ATOM 206 O TYR A 14 18.063 10.874 8.739 1.00 75.23 O ATOM 207 CB TYR A 14 17.290 8.234 6.836 1.00 31.12 C ATOM 208 CG TYR A 14 18.787 8.029 7.073 1.00 64.43 C ATOM 209 CD1 TYR A 14 19.324 8.241 8.327 1.00 55.23 C ATOM 210 CD2 TYR A 14 19.602 7.631 6.032 1.00 22.14 C ATOM 211 CE1 TYR A 14 20.733 8.048 8.549 1.00 30.04 C ATOM 212 CE2 TYR A 14 21.012 7.438 6.255 1.00 33.41 C ATOM 213 CZ TYR A 14 21.508 7.656 7.503 1.00 75.34 C ATOM 214 OH TYR A 14 22.839 7.473 7.713 1.00 53.21 O ATOM 0 HA TYR A 14 16.032 9.721 7.843 1.00 24.03 H new ATOM 0 HB2 TYR A 14 16.734 7.559 7.486 1.00 31.12 H new ATOM 0 HB3 TYR A 14 17.054 7.955 5.809 1.00 31.12 H new ATOM 0 HD1 TYR A 14 18.687 8.552 9.142 1.00 55.23 H new ATOM 0 HD2 TYR A 14 19.183 7.464 5.051 1.00 22.14 H new ATOM 0 HE1 TYR A 14 21.165 8.211 9.525 1.00 30.04 H new ATOM 0 HE2 TYR A 14 21.661 7.127 5.450 1.00 33.41 H new ATOM 0 HH TYR A 14 23.267 7.192 6.877 1.00 53.21 H new ATOM 224 N LYS A 15 18.893 10.796 6.637 1.00 62.22 N ATOM 225 CA LYS A 15 20.068 11.590 6.953 1.00 64.24 C ATOM 226 C LYS A 15 19.629 12.936 7.531 1.00 54.45 C ATOM 227 O LYS A 15 20.415 13.624 8.180 1.00 20.11 O ATOM 228 CB LYS A 15 20.977 11.713 5.728 1.00 54.55 C ATOM 229 CG LYS A 15 20.160 12.002 4.466 1.00 33.33 C ATOM 230 CD LYS A 15 20.777 13.148 3.663 1.00 2.32 C ATOM 231 CE LYS A 15 20.403 14.504 4.266 1.00 23.33 C ATOM 232 NZ LYS A 15 21.488 15.486 4.045 1.00 54.43 N ATOM 0 H LYS A 15 18.832 10.492 5.665 1.00 62.22 H new ATOM 0 HA LYS A 15 20.667 11.095 7.717 1.00 64.24 H new ATOM 0 HB2 LYS A 15 21.702 12.511 5.887 1.00 54.55 H new ATOM 0 HB3 LYS A 15 21.543 10.791 5.596 1.00 54.55 H new ATOM 0 HG2 LYS A 15 20.110 11.106 3.848 1.00 33.33 H new ATOM 0 HG3 LYS A 15 19.137 12.256 4.742 1.00 33.33 H new ATOM 0 HD2 LYS A 15 21.862 13.041 3.644 1.00 2.32 H new ATOM 0 HD3 LYS A 15 20.434 13.099 2.630 1.00 2.32 H new ATOM 0 HE2 LYS A 15 19.479 14.867 3.816 1.00 23.33 H new ATOM 0 HE3 LYS A 15 20.215 14.394 5.334 1.00 23.33 H new ATOM 0 HZ1 LYS A 15 21.218 16.401 4.460 1.00 54.43 H new ATOM 0 HZ2 LYS A 15 22.361 15.145 4.495 1.00 54.43 H new ATOM 0 HZ3 LYS A 15 21.648 15.603 3.024 1.00 54.43 H new ATOM 245 N SER A 16 18.373 13.273 7.273 1.00 22.13 N ATOM 246 CA SER A 16 17.819 14.525 7.760 1.00 42.02 C ATOM 247 C SER A 16 17.573 14.438 9.267 1.00 22.44 C ATOM 248 O SER A 16 18.004 15.309 10.022 1.00 74.42 O ATOM 249 CB SER A 16 16.521 14.873 7.029 1.00 12.55 C ATOM 250 OG SER A 16 16.590 16.148 6.396 1.00 42.11 O ATOM 0 H SER A 16 17.724 12.701 6.733 1.00 22.13 H new ATOM 0 HA SER A 16 18.540 15.318 7.562 1.00 42.02 H new ATOM 0 HB2 SER A 16 16.310 14.108 6.282 1.00 12.55 H new ATOM 0 HB3 SER A 16 15.693 14.864 7.737 1.00 12.55 H new ATOM 0 HG SER A 16 15.743 16.333 5.939 1.00 42.11 H new ATOM 256 N ALA A 17 16.882 13.378 9.661 1.00 12.33 N ATOM 257 CA ALA A 17 16.573 13.166 11.065 1.00 23.33 C ATOM 258 C ALA A 17 17.874 12.959 11.843 1.00 5.33 C ATOM 259 O ALA A 17 17.880 13.002 13.073 1.00 43.14 O ATOM 260 CB ALA A 17 15.617 11.980 11.204 1.00 74.20 C ATOM 0 H ALA A 17 16.528 12.657 9.033 1.00 12.33 H new ATOM 0 HA ALA A 17 16.073 14.039 11.484 1.00 23.33 H new ATOM 0 HB1 ALA A 17 15.385 11.821 12.257 1.00 74.20 H new ATOM 0 HB2 ALA A 17 14.697 12.188 10.657 1.00 74.20 H new ATOM 0 HB3 ALA A 17 16.086 11.085 10.797 1.00 74.20 H new ATOM 266 N VAL A 18 18.946 12.740 11.095 1.00 75.01 N ATOM 267 CA VAL A 18 20.250 12.527 11.699 1.00 32.20 C ATOM 268 C VAL A 18 20.827 13.872 12.143 1.00 3.21 C ATOM 269 O VAL A 18 21.570 13.940 13.121 1.00 1.42 O ATOM 270 CB VAL A 18 21.161 11.777 10.725 1.00 3.04 C ATOM 271 CG1 VAL A 18 22.635 12.053 11.031 1.00 72.20 C ATOM 272 CG2 VAL A 18 20.869 10.275 10.746 1.00 15.51 C ATOM 0 H VAL A 18 18.938 12.706 10.076 1.00 75.01 H new ATOM 0 HA VAL A 18 20.162 11.902 12.588 1.00 32.20 H new ATOM 0 HB VAL A 18 20.952 12.145 9.720 1.00 3.04 H new ATOM 0 HG11 VAL A 18 23.261 11.508 10.325 1.00 72.20 H new ATOM 0 HG12 VAL A 18 22.831 13.121 10.941 1.00 72.20 H new ATOM 0 HG13 VAL A 18 22.863 11.726 12.045 1.00 72.20 H new ATOM 0 HG21 VAL A 18 21.530 9.766 10.045 1.00 15.51 H new ATOM 0 HG22 VAL A 18 21.036 9.886 11.750 1.00 15.51 H new ATOM 0 HG23 VAL A 18 19.832 10.102 10.458 1.00 15.51 H new ATOM 282 N GLY A 19 20.464 14.909 11.403 1.00 41.22 N ATOM 283 CA GLY A 19 20.937 16.249 11.708 1.00 31.11 C ATOM 284 C GLY A 19 20.616 16.627 13.155 1.00 1.15 C ATOM 285 O GLY A 19 21.515 16.952 13.930 1.00 71.51 O ATOM 0 H GLY A 19 19.848 14.849 10.593 1.00 41.22 H new ATOM 0 HA2 GLY A 19 22.013 16.305 11.544 1.00 31.11 H new ATOM 0 HA3 GLY A 19 20.473 16.965 11.030 1.00 31.11 H new ATOM 289 N PRO A 20 19.298 16.571 13.485 1.00 11.34 N ATOM 290 CA PRO A 20 18.847 16.904 14.826 1.00 2.00 C ATOM 291 C PRO A 20 19.177 15.780 15.810 1.00 33.22 C ATOM 292 O PRO A 20 19.318 16.020 17.008 1.00 13.33 O ATOM 293 CB PRO A 20 17.354 17.154 14.688 1.00 3.44 C ATOM 294 CG PRO A 20 16.941 16.503 13.378 1.00 5.25 C ATOM 295 CD PRO A 20 18.206 16.191 12.594 1.00 14.33 C ATOM 0 HA PRO A 20 19.348 17.782 15.233 1.00 2.00 H new ATOM 0 HB2 PRO A 20 16.807 16.724 15.527 1.00 3.44 H new ATOM 0 HB3 PRO A 20 17.136 18.222 14.679 1.00 3.44 H new ATOM 0 HG2 PRO A 20 16.374 15.591 13.567 1.00 5.25 H new ATOM 0 HG3 PRO A 20 16.293 17.169 12.808 1.00 5.25 H new ATOM 0 HD2 PRO A 20 18.259 15.134 12.332 1.00 14.33 H new ATOM 0 HD3 PRO A 20 18.242 16.753 11.661 1.00 14.33 H new ATOM 303 N ALA A 21 19.290 14.576 15.268 1.00 41.31 N ATOM 304 CA ALA A 21 19.601 13.414 16.083 1.00 14.32 C ATOM 305 C ALA A 21 20.863 13.694 16.902 1.00 73.42 C ATOM 306 O ALA A 21 21.068 13.095 17.956 1.00 20.34 O ATOM 307 CB ALA A 21 19.749 12.185 15.185 1.00 75.13 C ATOM 0 H ALA A 21 19.172 14.380 14.274 1.00 41.31 H new ATOM 0 HA ALA A 21 18.792 13.209 16.784 1.00 14.32 H new ATOM 0 HB1 ALA A 21 19.982 11.313 15.797 1.00 75.13 H new ATOM 0 HB2 ALA A 21 18.816 12.012 14.648 1.00 75.13 H new ATOM 0 HB3 ALA A 21 20.554 12.352 14.469 1.00 75.13 H new ATOM 313 N ASP A 22 21.675 14.603 16.385 1.00 44.41 N ATOM 314 CA ASP A 22 22.912 14.969 17.055 1.00 52.32 C ATOM 315 C ASP A 22 22.585 15.772 18.316 1.00 44.24 C ATOM 316 O ASP A 22 23.284 15.666 19.322 1.00 24.41 O ATOM 317 CB ASP A 22 23.789 15.840 16.154 1.00 45.13 C ATOM 318 CG ASP A 22 25.290 15.556 16.243 1.00 42.10 C ATOM 319 OD1 ASP A 22 26.116 16.314 15.712 1.00 23.45 O ATOM 320 OD2 ASP A 22 25.605 14.491 16.899 1.00 4.23 O ATOM 0 H ASP A 22 21.501 15.097 15.510 1.00 44.41 H new ATOM 0 HA ASP A 22 23.447 14.052 17.301 1.00 52.32 H new ATOM 0 HB2 ASP A 22 23.469 15.705 15.121 1.00 45.13 H new ATOM 0 HB3 ASP A 22 23.617 16.886 16.406 1.00 45.13 H new ATOM 326 N TRP A 23 21.523 16.558 18.220 1.00 41.15 N ATOM 327 CA TRP A 23 21.096 17.379 19.340 1.00 75.22 C ATOM 328 C TRP A 23 20.488 16.455 20.398 1.00 50.34 C ATOM 329 O TRP A 23 20.862 16.515 21.568 1.00 40.31 O ATOM 330 CB TRP A 23 20.133 18.476 18.880 1.00 22.30 C ATOM 331 CG TRP A 23 18.664 18.049 18.866 1.00 60.22 C ATOM 332 CD1 TRP A 23 17.853 17.918 17.807 1.00 22.30 C ATOM 333 CD2 TRP A 23 17.859 17.700 20.012 1.00 51.13 C ATOM 334 NE1 TRP A 23 16.589 17.512 18.185 1.00 65.30 N ATOM 335 CE2 TRP A 23 16.593 17.375 19.568 1.00 2.03 C ATOM 336 CE3 TRP A 23 18.189 17.660 21.378 1.00 43.43 C ATOM 337 CZ2 TRP A 23 15.556 16.987 20.426 1.00 45.54 C ATOM 338 CZ3 TRP A 23 17.142 17.271 22.222 1.00 41.24 C ATOM 339 CH2 TRP A 23 15.862 16.941 21.791 1.00 65.00 C ATOM 0 H TRP A 23 20.945 16.644 17.384 1.00 41.15 H new ATOM 0 HA TRP A 23 21.945 17.903 19.780 1.00 75.22 H new ATOM 0 HB2 TRP A 23 20.243 19.340 19.535 1.00 22.30 H new ATOM 0 HB3 TRP A 23 20.417 18.798 17.878 1.00 22.30 H new ATOM 0 HD1 TRP A 23 18.151 18.106 16.786 1.00 22.30 H new ATOM 0 HE1 TRP A 23 15.798 17.344 17.564 1.00 65.30 H new ATOM 0 HE3 TRP A 23 19.173 17.910 21.747 1.00 43.43 H new ATOM 0 HZ2 TRP A 23 14.573 16.737 20.054 1.00 45.54 H new ATOM 0 HZ3 TRP A 23 17.343 17.224 23.282 1.00 41.24 H new ATOM 0 HH2 TRP A 23 15.107 16.650 22.506 1.00 65.00 H new ATOM 350 N VAL A 24 19.561 15.622 19.948 1.00 51.41 N ATOM 351 CA VAL A 24 18.898 14.688 20.841 1.00 31.41 C ATOM 352 C VAL A 24 19.949 13.815 21.530 1.00 33.13 C ATOM 353 O VAL A 24 19.955 13.694 22.754 1.00 14.24 O ATOM 354 CB VAL A 24 17.858 13.873 20.068 1.00 1.55 C ATOM 355 CG1 VAL A 24 18.299 12.415 19.926 1.00 13.25 C ATOM 356 CG2 VAL A 24 16.483 13.969 20.733 1.00 61.22 C ATOM 0 H VAL A 24 19.254 15.575 18.977 1.00 51.41 H new ATOM 0 HA VAL A 24 18.357 15.224 21.621 1.00 31.41 H new ATOM 0 HB VAL A 24 17.776 14.296 19.067 1.00 1.55 H new ATOM 0 HG11 VAL A 24 17.542 11.858 19.373 1.00 13.25 H new ATOM 0 HG12 VAL A 24 19.246 12.372 19.388 1.00 13.25 H new ATOM 0 HG13 VAL A 24 18.423 11.974 20.915 1.00 13.25 H new ATOM 0 HG21 VAL A 24 15.762 13.381 20.165 1.00 61.22 H new ATOM 0 HG22 VAL A 24 16.543 13.584 21.751 1.00 61.22 H new ATOM 0 HG23 VAL A 24 16.163 15.011 20.758 1.00 61.22 H new ATOM 366 N ILE A 25 20.812 13.229 20.714 1.00 24.23 N ATOM 367 CA ILE A 25 21.866 12.371 21.230 1.00 34.21 C ATOM 368 C ILE A 25 22.826 13.205 22.080 1.00 24.40 C ATOM 369 O ILE A 25 23.383 12.711 23.060 1.00 74.24 O ATOM 370 CB ILE A 25 22.550 11.617 20.088 1.00 4.31 C ATOM 371 CG1 ILE A 25 22.936 10.201 20.519 1.00 32.21 C ATOM 372 CG2 ILE A 25 23.752 12.402 19.557 1.00 72.44 C ATOM 373 CD1 ILE A 25 21.743 9.250 20.406 1.00 72.51 C ATOM 0 H ILE A 25 20.803 13.331 19.699 1.00 24.23 H new ATOM 0 HA ILE A 25 21.448 11.604 21.882 1.00 34.21 H new ATOM 0 HB ILE A 25 21.839 11.521 19.268 1.00 4.31 H new ATOM 0 HG12 ILE A 25 23.755 9.838 19.898 1.00 32.21 H new ATOM 0 HG13 ILE A 25 23.298 10.216 21.547 1.00 32.21 H new ATOM 0 HG21 ILE A 25 24.221 11.845 18.746 1.00 72.44 H new ATOM 0 HG22 ILE A 25 23.419 13.371 19.186 1.00 72.44 H new ATOM 0 HG23 ILE A 25 24.474 12.550 20.360 1.00 72.44 H new ATOM 0 HD11 ILE A 25 22.044 8.250 20.718 1.00 72.51 H new ATOM 0 HD12 ILE A 25 20.935 9.602 21.047 1.00 72.51 H new ATOM 0 HD13 ILE A 25 21.399 9.219 19.372 1.00 72.51 H new ATOM 385 N SER A 26 22.992 14.455 21.674 1.00 20.11 N ATOM 386 CA SER A 26 23.876 15.362 22.386 1.00 10.11 C ATOM 387 C SER A 26 23.299 15.678 23.768 1.00 63.24 C ATOM 388 O SER A 26 24.042 15.809 24.739 1.00 22.12 O ATOM 389 CB SER A 26 24.094 16.653 21.594 1.00 22.14 C ATOM 390 OG SER A 26 25.118 16.511 20.614 1.00 45.12 O ATOM 0 H SER A 26 22.529 14.861 20.861 1.00 20.11 H new ATOM 0 HA SER A 26 24.843 14.873 22.506 1.00 10.11 H new ATOM 0 HB2 SER A 26 23.163 16.941 21.106 1.00 22.14 H new ATOM 0 HB3 SER A 26 24.357 17.459 22.279 1.00 22.14 H new ATOM 0 HG SER A 26 24.712 16.335 19.740 1.00 45.12 H new ATOM 396 N ALA A 27 21.980 15.791 23.811 1.00 30.21 N ATOM 397 CA ALA A 27 21.295 16.089 25.057 1.00 30.45 C ATOM 398 C ALA A 27 21.373 14.871 25.981 1.00 43.30 C ATOM 399 O ALA A 27 21.421 15.016 27.202 1.00 62.44 O ATOM 400 CB ALA A 27 19.853 16.504 24.761 1.00 75.31 C ATOM 0 H ALA A 27 21.367 15.682 23.003 1.00 30.21 H new ATOM 0 HA ALA A 27 21.776 16.923 25.569 1.00 30.45 H new ATOM 0 HB1 ALA A 27 19.339 16.727 25.696 1.00 75.31 H new ATOM 0 HB2 ALA A 27 19.852 17.390 24.126 1.00 75.31 H new ATOM 0 HB3 ALA A 27 19.338 15.691 24.250 1.00 75.31 H new ATOM 406 N VAL A 28 21.384 13.699 25.363 1.00 52.41 N ATOM 407 CA VAL A 28 21.455 12.458 26.114 1.00 24.32 C ATOM 408 C VAL A 28 22.838 12.336 26.759 1.00 74.33 C ATOM 409 O VAL A 28 22.947 12.121 27.965 1.00 42.40 O ATOM 410 CB VAL A 28 21.113 11.276 25.205 1.00 22.51 C ATOM 411 CG1 VAL A 28 21.269 9.948 25.950 1.00 42.23 C ATOM 412 CG2 VAL A 28 19.704 11.418 24.628 1.00 54.14 C ATOM 0 H VAL A 28 21.345 13.583 24.350 1.00 52.41 H new ATOM 0 HA VAL A 28 20.719 12.455 26.918 1.00 24.32 H new ATOM 0 HB VAL A 28 21.817 11.278 24.373 1.00 22.51 H new ATOM 0 HG11 VAL A 28 21.020 9.124 25.281 1.00 42.23 H new ATOM 0 HG12 VAL A 28 22.299 9.840 26.290 1.00 42.23 H new ATOM 0 HG13 VAL A 28 20.599 9.932 26.810 1.00 42.23 H new ATOM 0 HG21 VAL A 28 19.486 10.565 23.986 1.00 54.14 H new ATOM 0 HG22 VAL A 28 18.980 11.454 25.442 1.00 54.14 H new ATOM 0 HG23 VAL A 28 19.640 12.337 24.045 1.00 54.14 H new