USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 16 LYS NZ :NH3+ 175:sc= 0.442 (180deg=-0.0156) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.844 USER MOD Single : A 20 SER OG : rot 100:sc= 1.03 USER MOD Single : A 24 SER OG : rot -84:sc= 0.987 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.868 6.022 2.963 1.00 0.24 N ATOM 195 CA PRO A 13 -7.423 6.027 1.577 1.00 0.26 C ATOM 196 C PRO A 13 -6.317 5.943 0.498 1.00 0.25 C ATOM 197 O PRO A 13 -6.506 6.402 -0.613 1.00 0.31 O ATOM 198 CB PRO A 13 -8.136 7.374 1.494 1.00 0.27 C ATOM 199 CG PRO A 13 -7.447 8.258 2.487 1.00 0.26 C ATOM 200 CD PRO A 13 -6.771 7.379 3.510 1.00 0.24 C ATOM 0 HA PRO A 13 -8.068 5.168 1.393 1.00 0.26 H new ATOM 0 HB2 PRO A 13 -8.072 7.790 0.489 1.00 0.27 H new ATOM 0 HB3 PRO A 13 -9.195 7.272 1.729 1.00 0.27 H new ATOM 0 HG2 PRO A 13 -6.715 8.893 1.988 1.00 0.26 H new ATOM 0 HG3 PRO A 13 -8.166 8.920 2.970 1.00 0.26 H new ATOM 0 HD2 PRO A 13 -5.732 7.672 3.658 1.00 0.24 H new ATOM 0 HD3 PRO A 13 -7.264 7.450 4.480 1.00 0.24 H new ATOM 208 N LEU A 14 -5.173 5.377 0.801 1.00 0.23 N ATOM 209 CA LEU A 14 -4.075 5.302 -0.221 1.00 0.23 C ATOM 210 C LEU A 14 -3.073 4.191 0.123 1.00 0.23 C ATOM 211 O LEU A 14 -2.876 3.256 -0.633 1.00 0.27 O ATOM 212 CB LEU A 14 -3.393 6.670 -0.118 1.00 0.22 C ATOM 213 CG LEU A 14 -2.884 7.145 -1.475 1.00 0.30 C ATOM 214 CD1 LEU A 14 -1.781 6.211 -1.976 1.00 0.42 C ATOM 215 CD2 LEU A 14 -4.034 7.163 -2.485 1.00 0.43 C ATOM 0 H LEU A 14 -4.950 4.965 1.707 1.00 0.23 H new ATOM 0 HA LEU A 14 -4.452 5.077 -1.219 1.00 0.23 H new ATOM 0 HB2 LEU A 14 -4.097 7.399 0.283 1.00 0.22 H new ATOM 0 HB3 LEU A 14 -2.561 6.611 0.583 1.00 0.22 H new ATOM 0 HG LEU A 14 -2.481 8.152 -1.367 1.00 0.30 H new ATOM 0 HD11 LEU A 14 -1.423 6.558 -2.946 1.00 0.42 H new ATOM 0 HD12 LEU A 14 -0.955 6.208 -1.264 1.00 0.42 H new ATOM 0 HD13 LEU A 14 -2.177 5.200 -2.076 1.00 0.42 H new ATOM 0 HD21 LEU A 14 -3.664 7.503 -3.452 1.00 0.43 H new ATOM 0 HD22 LEU A 14 -4.445 6.158 -2.587 1.00 0.43 H new ATOM 0 HD23 LEU A 14 -4.814 7.840 -2.136 1.00 0.43 H new ATOM 227 N PHE A 15 -2.433 4.297 1.258 1.00 0.22 N ATOM 228 CA PHE A 15 -1.423 3.262 1.659 1.00 0.23 C ATOM 229 C PHE A 15 -2.066 1.885 1.766 1.00 0.23 C ATOM 230 O PHE A 15 -1.545 0.925 1.250 1.00 0.26 O ATOM 231 CB PHE A 15 -0.923 3.697 3.019 1.00 0.23 C ATOM 232 CG PHE A 15 0.430 4.357 2.886 1.00 0.34 C ATOM 233 CD1 PHE A 15 0.548 5.591 2.234 1.00 0.57 C ATOM 234 CD2 PHE A 15 1.566 3.736 3.416 1.00 0.61 C ATOM 235 CE1 PHE A 15 1.800 6.202 2.111 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.821 4.347 3.293 1.00 0.73 C ATOM 237 CZ PHE A 15 2.939 5.580 2.641 1.00 0.63 C ATOM 0 H PHE A 15 -2.563 5.055 1.928 1.00 0.22 H new ATOM 0 HA PHE A 15 -0.622 3.185 0.924 1.00 0.23 H new ATOM 0 HB2 PHE A 15 -1.632 4.390 3.471 1.00 0.23 H new ATOM 0 HB3 PHE A 15 -0.853 2.835 3.682 1.00 0.23 H new ATOM 0 HD1 PHE A 15 -0.329 6.071 1.826 1.00 0.57 H new ATOM 0 HD2 PHE A 15 1.476 2.785 3.920 1.00 0.61 H new ATOM 0 HE1 PHE A 15 1.889 7.153 1.608 1.00 0.66 H new ATOM 0 HE2 PHE A 15 3.698 3.866 3.701 1.00 0.73 H new ATOM 0 HZ PHE A 15 3.906 6.051 2.546 1.00 0.63 H new ATOM 247 N LYS A 16 -3.195 1.777 2.426 1.00 0.23 N ATOM 248 CA LYS A 16 -3.870 0.439 2.548 1.00 0.24 C ATOM 249 C LYS A 16 -3.995 -0.228 1.170 1.00 0.25 C ATOM 250 O LYS A 16 -4.141 -1.428 1.063 1.00 0.28 O ATOM 251 CB LYS A 16 -5.249 0.736 3.154 1.00 0.26 C ATOM 252 CG LYS A 16 -6.339 0.763 2.069 1.00 0.26 C ATOM 253 CD LYS A 16 -6.060 1.910 1.092 1.00 0.24 C ATOM 254 CE LYS A 16 -7.372 2.494 0.566 1.00 0.26 C ATOM 255 NZ LYS A 16 -7.052 2.922 -0.833 1.00 0.27 N ATOM 0 H LYS A 16 -3.678 2.550 2.884 1.00 0.23 H new ATOM 0 HA LYS A 16 -3.304 -0.254 3.171 1.00 0.24 H new ATOM 0 HB2 LYS A 16 -5.493 -0.021 3.899 1.00 0.26 H new ATOM 0 HB3 LYS A 16 -5.223 1.695 3.671 1.00 0.26 H new ATOM 0 HG2 LYS A 16 -6.359 -0.187 1.535 1.00 0.26 H new ATOM 0 HG3 LYS A 16 -7.320 0.892 2.527 1.00 0.26 H new ATOM 0 HD2 LYS A 16 -5.482 2.688 1.591 1.00 0.24 H new ATOM 0 HD3 LYS A 16 -5.456 1.548 0.260 1.00 0.24 H new ATOM 0 HE2 LYS A 16 -8.172 1.754 0.582 1.00 0.26 H new ATOM 0 HE3 LYS A 16 -7.704 3.336 1.173 1.00 0.26 H new ATOM 0 HZ1 LYS A 16 -7.918 3.258 -1.300 1.00 0.27 H new ATOM 0 HZ2 LYS A 16 -6.351 3.690 -0.809 1.00 0.27 H new ATOM 0 HZ3 LYS A 16 -6.664 2.116 -1.362 1.00 0.27 H new ATOM 269 N THR A 17 -3.913 0.544 0.117 1.00 0.25 N ATOM 270 CA THR A 17 -3.996 -0.024 -1.246 1.00 0.27 C ATOM 271 C THR A 17 -2.601 -0.483 -1.607 1.00 0.28 C ATOM 272 O THR A 17 -2.398 -1.593 -2.054 1.00 0.30 O ATOM 273 CB THR A 17 -4.466 1.123 -2.136 1.00 0.27 C ATOM 274 OG1 THR A 17 -5.891 1.191 -2.098 1.00 0.29 O ATOM 275 CG2 THR A 17 -3.984 0.878 -3.562 1.00 0.29 C ATOM 0 H THR A 17 -3.790 1.556 0.153 1.00 0.25 H new ATOM 0 HA THR A 17 -4.677 -0.869 -1.347 1.00 0.27 H new ATOM 0 HB THR A 17 -4.057 2.069 -1.780 1.00 0.27 H new ATOM 0 HG1 THR A 17 -6.216 1.687 -2.878 1.00 0.29 H new ATOM 0 HG21 THR A 17 -4.316 1.694 -4.204 1.00 0.29 H new ATOM 0 HG22 THR A 17 -2.895 0.827 -3.574 1.00 0.29 H new ATOM 0 HG23 THR A 17 -4.395 -0.062 -3.929 1.00 0.29 H new ATOM 283 N LEU A 18 -1.622 0.337 -1.317 1.00 0.28 N ATOM 284 CA LEU A 18 -0.226 -0.092 -1.541 1.00 0.30 C ATOM 285 C LEU A 18 0.015 -1.259 -0.587 1.00 0.30 C ATOM 286 O LEU A 18 0.768 -2.174 -0.862 1.00 0.34 O ATOM 287 CB LEU A 18 0.648 1.111 -1.166 1.00 0.31 C ATOM 288 CG LEU A 18 2.104 0.834 -1.567 1.00 0.51 C ATOM 289 CD1 LEU A 18 2.750 -0.088 -0.532 1.00 0.81 C ATOM 290 CD2 LEU A 18 2.145 0.150 -2.939 1.00 0.81 C ATOM 0 H LEU A 18 -1.737 1.277 -0.938 1.00 0.28 H new ATOM 0 HA LEU A 18 -0.009 -0.403 -2.563 1.00 0.30 H new ATOM 0 HB2 LEU A 18 0.286 2.008 -1.669 1.00 0.31 H new ATOM 0 HB3 LEU A 18 0.585 1.299 -0.094 1.00 0.31 H new ATOM 0 HG LEU A 18 2.647 1.778 -1.614 1.00 0.51 H new ATOM 0 HD11 LEU A 18 3.784 -0.285 -0.816 1.00 0.81 H new ATOM 0 HD12 LEU A 18 2.727 0.391 0.447 1.00 0.81 H new ATOM 0 HD13 LEU A 18 2.200 -1.028 -0.488 1.00 0.81 H new ATOM 0 HD21 LEU A 18 3.181 -0.044 -3.218 1.00 0.81 H new ATOM 0 HD22 LEU A 18 1.599 -0.792 -2.892 1.00 0.81 H new ATOM 0 HD23 LEU A 18 1.684 0.800 -3.683 1.00 0.81 H new ATOM 302 N LEU A 19 -0.684 -1.247 0.528 1.00 0.27 N ATOM 303 CA LEU A 19 -0.555 -2.364 1.493 1.00 0.30 C ATOM 304 C LEU A 19 -1.324 -3.548 0.932 1.00 0.30 C ATOM 305 O LEU A 19 -0.828 -4.656 0.897 1.00 0.33 O ATOM 306 CB LEU A 19 -1.175 -1.875 2.796 1.00 0.31 C ATOM 307 CG LEU A 19 -0.291 -0.790 3.424 1.00 0.31 C ATOM 308 CD1 LEU A 19 -1.007 -0.176 4.627 1.00 0.33 C ATOM 309 CD2 LEU A 19 1.025 -1.410 3.890 1.00 0.39 C ATOM 0 H LEU A 19 -1.333 -0.509 0.801 1.00 0.27 H new ATOM 0 HA LEU A 19 0.477 -2.669 1.664 1.00 0.30 H new ATOM 0 HB2 LEU A 19 -2.173 -1.478 2.607 1.00 0.31 H new ATOM 0 HB3 LEU A 19 -1.289 -2.709 3.489 1.00 0.31 H new ATOM 0 HG LEU A 19 -0.092 -0.017 2.682 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.377 0.594 5.071 1.00 0.33 H new ATOM 0 HD12 LEU A 19 -1.948 0.268 4.303 1.00 0.33 H new ATOM 0 HD13 LEU A 19 -1.207 -0.952 5.366 1.00 0.33 H new ATOM 0 HD21 LEU A 19 1.653 -0.639 4.336 1.00 0.39 H new ATOM 0 HD22 LEU A 19 0.821 -2.184 4.630 1.00 0.39 H new ATOM 0 HD23 LEU A 19 1.542 -1.850 3.037 1.00 0.39 H new ATOM 321 N SER A 20 -2.515 -3.313 0.423 1.00 0.30 N ATOM 322 CA SER A 20 -3.272 -4.430 -0.208 1.00 0.31 C ATOM 323 C SER A 20 -2.420 -4.940 -1.365 1.00 0.31 C ATOM 324 O SER A 20 -2.385 -6.120 -1.662 1.00 0.32 O ATOM 325 CB SER A 20 -4.579 -3.820 -0.721 1.00 0.32 C ATOM 326 OG SER A 20 -5.359 -3.382 0.385 1.00 0.32 O ATOM 0 H SER A 20 -2.984 -2.407 0.420 1.00 0.30 H new ATOM 0 HA SER A 20 -3.488 -5.255 0.471 1.00 0.31 H new ATOM 0 HB2 SER A 20 -4.367 -2.982 -1.385 1.00 0.32 H new ATOM 0 HB3 SER A 20 -5.133 -4.556 -1.303 1.00 0.32 H new ATOM 0 HG SER A 20 -5.256 -2.414 0.495 1.00 0.32 H new ATOM 332 N ALA A 21 -1.688 -4.042 -1.993 1.00 0.32 N ATOM 333 CA ALA A 21 -0.792 -4.443 -3.098 1.00 0.34 C ATOM 334 C ALA A 21 0.296 -5.346 -2.542 1.00 0.31 C ATOM 335 O ALA A 21 0.578 -6.409 -3.066 1.00 0.31 O ATOM 336 CB ALA A 21 -0.198 -3.141 -3.623 1.00 0.39 C ATOM 0 H ALA A 21 -1.683 -3.046 -1.775 1.00 0.32 H new ATOM 0 HA ALA A 21 -1.306 -4.989 -3.889 1.00 0.34 H new ATOM 0 HB1 ALA A 21 0.481 -3.357 -4.448 1.00 0.39 H new ATOM 0 HB2 ALA A 21 -0.999 -2.491 -3.973 1.00 0.39 H new ATOM 0 HB3 ALA A 21 0.350 -2.643 -2.823 1.00 0.39 H new ATOM 342 N VAL A 22 0.873 -4.941 -1.452 1.00 0.31 N ATOM 343 CA VAL A 22 1.920 -5.766 -0.802 1.00 0.30 C ATOM 344 C VAL A 22 1.269 -7.018 -0.227 1.00 0.26 C ATOM 345 O VAL A 22 1.785 -8.110 -0.346 1.00 0.25 O ATOM 346 CB VAL A 22 2.460 -4.850 0.278 1.00 0.35 C ATOM 347 CG1 VAL A 22 2.111 -5.383 1.673 1.00 0.36 C ATOM 348 CG2 VAL A 22 3.972 -4.755 0.122 1.00 0.40 C ATOM 0 H VAL A 22 0.661 -4.063 -0.978 1.00 0.31 H new ATOM 0 HA VAL A 22 2.712 -6.112 -1.466 1.00 0.30 H new ATOM 0 HB VAL A 22 2.007 -3.864 0.173 1.00 0.35 H new ATOM 0 HG11 VAL A 22 2.510 -4.708 2.431 1.00 0.36 H new ATOM 0 HG12 VAL A 22 1.028 -5.447 1.778 1.00 0.36 H new ATOM 0 HG13 VAL A 22 2.547 -6.373 1.804 1.00 0.36 H new ATOM 0 HG21 VAL A 22 4.377 -4.099 0.892 1.00 0.40 H new ATOM 0 HG22 VAL A 22 4.411 -5.747 0.223 1.00 0.40 H new ATOM 0 HG23 VAL A 22 4.212 -4.351 -0.861 1.00 0.40 H new ATOM 358 N GLY A 23 0.103 -6.865 0.345 1.00 0.26 N ATOM 359 CA GLY A 23 -0.632 -8.045 0.881 1.00 0.24 C ATOM 360 C GLY A 23 -0.859 -9.017 -0.278 1.00 0.22 C ATOM 361 O GLY A 23 -1.072 -10.188 -0.086 1.00 0.23 O ATOM 0 H GLY A 23 -0.372 -5.970 0.463 1.00 0.26 H new ATOM 0 HA2 GLY A 23 -0.059 -8.524 1.675 1.00 0.24 H new ATOM 0 HA3 GLY A 23 -1.584 -7.738 1.315 1.00 0.24 H new ATOM 365 N SER A 24 -0.772 -8.535 -1.488 1.00 0.23 N ATOM 366 CA SER A 24 -0.942 -9.429 -2.673 1.00 0.22 C ATOM 367 C SER A 24 0.440 -9.850 -3.198 1.00 0.22 C ATOM 368 O SER A 24 0.601 -10.876 -3.822 1.00 0.22 O ATOM 369 CB SER A 24 -1.698 -8.583 -3.708 1.00 0.28 C ATOM 370 OG SER A 24 -0.775 -7.835 -4.499 1.00 0.31 O ATOM 0 H SER A 24 -0.590 -7.556 -1.709 1.00 0.23 H new ATOM 0 HA SER A 24 -1.486 -10.344 -2.440 1.00 0.22 H new ATOM 0 HB2 SER A 24 -2.298 -9.229 -4.349 1.00 0.28 H new ATOM 0 HB3 SER A 24 -2.387 -7.907 -3.203 1.00 0.28 H new ATOM 0 HG SER A 24 -0.540 -7.006 -4.032 1.00 0.31 H new