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 -38:sc= 0.0949 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 19:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.226 -19.576 8.200 1.00 0.00 N ATOM 36 CA THR A 4 2.965 -18.234 7.690 1.00 0.00 C ATOM 37 C THR A 4 4.080 -17.279 8.109 1.00 0.00 C ATOM 38 O THR A 4 4.563 -17.333 9.239 1.00 0.00 O ATOM 39 CB THR A 4 1.627 -17.721 8.231 1.00 0.00 C ATOM 40 OG1 THR A 4 1.693 -17.671 9.639 1.00 0.00 O ATOM 41 CG2 THR A 4 0.503 -18.675 7.826 1.00 0.00 C ATOM 0 HA THR A 4 2.925 -18.279 6.602 1.00 0.00 H new ATOM 0 HB THR A 4 1.428 -16.730 7.823 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.194 -18.445 9.971 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.446 -18.305 8.214 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.452 -18.736 6.739 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.701 -19.665 8.236 1.00 0.00 H new ATOM 48 N THR A 5 4.489 -16.409 7.190 1.00 0.00 N ATOM 49 CA THR A 5 5.552 -15.451 7.479 1.00 0.00 C ATOM 50 C THR A 5 4.982 -14.049 7.677 1.00 0.00 C ATOM 51 O THR A 5 4.061 -13.636 6.975 1.00 0.00 O ATOM 52 CB THR A 5 6.567 -15.433 6.333 1.00 0.00 C ATOM 53 OG1 THR A 5 5.908 -15.030 5.151 1.00 0.00 O ATOM 54 CG2 THR A 5 7.137 -16.836 6.122 1.00 0.00 C ATOM 0 H THR A 5 4.105 -16.347 6.247 1.00 0.00 H new ATOM 0 HA THR A 5 6.047 -15.760 8.400 1.00 0.00 H new ATOM 0 HB THR A 5 7.376 -14.744 6.575 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.548 -15.013 4.409 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.859 -16.817 5.305 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.631 -17.169 7.035 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.328 -17.524 5.875 1.00 0.00 H new ATOM 61 N THR A 6 5.545 -13.321 8.638 1.00 0.00 N ATOM 62 CA THR A 6 5.093 -11.964 8.925 1.00 0.00 C ATOM 63 C THR A 6 6.089 -10.946 8.370 1.00 0.00 C ATOM 64 O THR A 6 7.291 -11.215 8.298 1.00 0.00 O ATOM 65 CB THR A 6 4.945 -11.772 10.441 1.00 0.00 C ATOM 66 OG1 THR A 6 6.209 -11.959 11.040 1.00 0.00 O ATOM 67 CG2 THR A 6 3.974 -12.811 11.014 1.00 0.00 C ATOM 0 H THR A 6 6.311 -13.646 9.228 1.00 0.00 H new ATOM 0 HA THR A 6 4.126 -11.808 8.447 1.00 0.00 H new ATOM 0 HB THR A 6 4.561 -10.772 10.643 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.133 -11.838 12.010 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.878 -12.664 12.090 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.998 -12.695 10.543 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.355 -13.813 10.817 1.00 0.00 H new ATOM 74 N THR A 7 5.584 -9.777 7.978 1.00 0.00 N ATOM 75 CA THR A 7 6.442 -8.731 7.432 1.00 0.00 C ATOM 76 C THR A 7 6.730 -7.676 8.498 1.00 0.00 C ATOM 77 O THR A 7 5.820 -7.196 9.174 1.00 0.00 O ATOM 78 CB THR A 7 5.772 -8.074 6.218 1.00 0.00 C ATOM 79 OG1 THR A 7 4.554 -7.483 6.631 1.00 0.00 O ATOM 80 CG2 THR A 7 5.461 -9.137 5.163 1.00 0.00 C ATOM 0 H THR A 7 4.595 -9.533 8.028 1.00 0.00 H new ATOM 0 HA THR A 7 7.382 -9.183 7.116 1.00 0.00 H new ATOM 0 HB THR A 7 6.440 -7.322 5.799 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.565 -7.355 7.603 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.985 -8.667 4.302 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.387 -9.619 4.848 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.789 -9.884 5.586 1.00 0.00 H new