USER MOD reduce.3.24.130724 H: found=0, std=0, add=27, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 24 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 4 THR OG1 : rot -35:sc= 0.069 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0392 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 2.407 -19.181 8.383 1.00 0.00 N ATOM 36 CA THR A 4 2.499 -17.803 7.914 1.00 0.00 C ATOM 37 C THR A 4 3.779 -17.148 8.422 1.00 0.00 C ATOM 38 O THR A 4 4.434 -17.664 9.327 1.00 0.00 O ATOM 39 CB THR A 4 1.286 -17.004 8.398 1.00 0.00 C ATOM 40 OG1 THR A 4 1.315 -16.954 9.808 1.00 0.00 O ATOM 41 CG2 THR A 4 -0.002 -17.697 7.955 1.00 0.00 C ATOM 0 HA THR A 4 2.517 -17.810 6.824 1.00 0.00 H new ATOM 0 HB THR A 4 1.318 -15.999 7.978 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.671 -17.797 10.158 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.862 -17.124 8.302 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.025 -17.762 6.867 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.040 -18.700 8.379 1.00 0.00 H new ATOM 48 N THR A 5 4.128 -16.008 7.834 1.00 0.00 N ATOM 49 CA THR A 5 5.332 -15.290 8.236 1.00 0.00 C ATOM 50 C THR A 5 5.042 -13.801 8.391 1.00 0.00 C ATOM 51 O THR A 5 4.187 -13.249 7.697 1.00 0.00 O ATOM 52 CB THR A 5 6.433 -15.491 7.190 1.00 0.00 C ATOM 53 OG1 THR A 5 5.978 -14.985 5.955 1.00 0.00 O ATOM 54 CG2 THR A 5 6.732 -16.983 7.033 1.00 0.00 C ATOM 0 H THR A 5 3.599 -15.564 7.083 1.00 0.00 H new ATOM 0 HA THR A 5 5.665 -15.685 9.196 1.00 0.00 H new ATOM 0 HB THR A 5 7.338 -14.972 7.506 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.674 -15.106 5.276 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.516 -17.121 6.288 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.064 -17.390 7.988 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.830 -17.503 6.711 1.00 0.00 H new ATOM 61 N THR A 6 5.758 -13.156 9.306 1.00 0.00 N ATOM 62 CA THR A 6 5.569 -11.729 9.545 1.00 0.00 C ATOM 63 C THR A 6 6.707 -10.928 8.923 1.00 0.00 C ATOM 64 O THR A 6 7.876 -11.293 9.045 1.00 0.00 O ATOM 65 CB THR A 6 5.509 -11.455 11.049 1.00 0.00 C ATOM 66 OG1 THR A 6 6.788 -11.686 11.600 1.00 0.00 O ATOM 67 CG2 THR A 6 4.507 -12.402 11.710 1.00 0.00 C ATOM 0 H THR A 6 6.470 -13.594 9.891 1.00 0.00 H new ATOM 0 HA THR A 6 4.630 -11.422 9.084 1.00 0.00 H new ATOM 0 HB THR A 6 5.198 -10.424 11.221 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.765 -11.512 12.564 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.469 -12.202 12.781 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.519 -12.247 11.276 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.818 -13.434 11.545 1.00 0.00 H new ATOM 74 N THR A 7 6.357 -9.832 8.256 1.00 0.00 N ATOM 75 CA THR A 7 7.358 -8.985 7.619 1.00 0.00 C ATOM 76 C THR A 7 7.645 -7.757 8.477 1.00 0.00 C ATOM 77 O THR A 7 6.907 -7.458 9.416 1.00 0.00 O ATOM 78 CB THR A 7 6.867 -8.542 6.238 1.00 0.00 C ATOM 79 OG1 THR A 7 5.472 -8.340 6.300 1.00 0.00 O ATOM 80 CG2 THR A 7 7.163 -9.634 5.209 1.00 0.00 C ATOM 0 H THR A 7 5.395 -9.512 8.143 1.00 0.00 H new ATOM 0 HA THR A 7 8.277 -9.561 7.510 1.00 0.00 H new ATOM 0 HB THR A 7 7.374 -7.622 5.946 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.144 -8.054 5.422 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.812 -9.314 4.228 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.237 -9.815 5.169 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.651 -10.553 5.496 1.00 0.00 H new