USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00797 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.532 -53.683 -20.232 1.00 0.00 N ATOM 8 CA PRO A 2 0.597 -54.274 -20.998 1.00 0.00 C ATOM 9 C PRO A 2 1.925 -53.594 -20.675 1.00 0.00 C ATOM 10 O PRO A 2 2.153 -52.445 -21.053 1.00 0.00 O ATOM 11 CB PRO A 2 0.218 -54.056 -22.472 1.00 0.00 C ATOM 12 CG PRO A 2 -1.106 -53.350 -22.484 1.00 0.00 C ATOM 13 CD PRO A 2 -1.700 -53.463 -21.082 1.00 0.00 C ATOM 0 HA PRO A 2 0.742 -55.326 -20.750 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.977 -53.462 -22.982 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.152 -55.008 -22.998 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.980 -52.304 -22.764 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.773 -53.799 -23.220 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.237 -52.557 -20.800 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.408 -54.288 -21.012 1.00 0.00 H new ATOM 21 N THR A 3 2.796 -54.311 -19.973 1.00 0.00 N ATOM 22 CA THR A 3 4.098 -53.767 -19.605 1.00 0.00 C ATOM 23 C THR A 3 5.168 -54.215 -20.596 1.00 0.00 C ATOM 24 O THR A 3 4.864 -54.855 -21.604 1.00 0.00 O ATOM 25 CB THR A 3 4.479 -54.229 -18.197 1.00 0.00 C ATOM 26 OG1 THR A 3 4.555 -55.638 -18.190 1.00 0.00 O ATOM 27 CG2 THR A 3 3.406 -53.789 -17.199 1.00 0.00 C ATOM 0 H THR A 3 2.626 -55.263 -19.649 1.00 0.00 H new ATOM 0 HA THR A 3 4.033 -52.679 -19.626 1.00 0.00 H new ATOM 0 HB THR A 3 5.437 -53.792 -17.916 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.800 -55.948 -17.293 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.682 -54.121 -16.198 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.322 -52.702 -17.211 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.449 -54.230 -17.476 1.00 0.00 H new ATOM 34 N THR A 4 6.418 -53.877 -20.303 1.00 0.00 N ATOM 35 CA THR A 4 7.525 -54.252 -21.176 1.00 0.00 C ATOM 36 C THR A 4 8.708 -54.754 -20.355 1.00 0.00 C ATOM 37 O THR A 4 8.728 -54.621 -19.132 1.00 0.00 O ATOM 38 CB THR A 4 7.959 -53.049 -22.017 1.00 0.00 C ATOM 39 OG1 THR A 4 8.187 -51.956 -21.155 1.00 0.00 O ATOM 40 CG2 THR A 4 6.849 -52.677 -23.001 1.00 0.00 C ATOM 0 H THR A 4 6.690 -53.348 -19.474 1.00 0.00 H new ATOM 0 HA THR A 4 7.188 -55.052 -21.835 1.00 0.00 H new ATOM 0 HB THR A 4 8.865 -53.297 -22.570 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.468 -51.178 -21.681 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.163 -51.820 -23.597 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.648 -53.522 -23.659 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.944 -52.423 -22.449 1.00 0.00 H new ATOM 47 N THR A 5 9.693 -55.331 -21.036 1.00 0.00 N ATOM 48 CA THR A 5 10.873 -55.854 -20.359 1.00 0.00 C ATOM 49 C THR A 5 11.870 -54.733 -20.081 1.00 0.00 C ATOM 50 O THR A 5 11.697 -53.604 -20.538 1.00 0.00 O ATOM 51 CB THR A 5 11.539 -56.929 -21.222 1.00 0.00 C ATOM 52 OG1 THR A 5 12.700 -56.387 -21.838 1.00 0.00 O ATOM 53 CG2 THR A 5 10.560 -57.399 -22.298 1.00 0.00 C ATOM 0 H THR A 5 9.698 -55.448 -22.049 1.00 0.00 H new ATOM 0 HA THR A 5 10.561 -56.292 -19.411 1.00 0.00 H new ATOM 0 HB THR A 5 11.821 -57.776 -20.596 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.129 -57.074 -22.390 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.034 -58.164 -22.912 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.670 -57.814 -21.824 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.276 -56.554 -22.926 1.00 0.00 H new ATOM 61 N PRO A 6 12.904 -55.030 -19.341 1.00 0.00 N ATOM 62 CA PRO A 6 13.962 -54.043 -18.993 1.00 0.00 C ATOM 63 C PRO A 6 14.899 -53.771 -20.167 1.00 0.00 C ATOM 64 O PRO A 6 15.668 -54.642 -20.575 1.00 0.00 O ATOM 65 CB PRO A 6 14.724 -54.694 -17.827 1.00 0.00 C ATOM 66 CG PRO A 6 14.069 -56.016 -17.558 1.00 0.00 C ATOM 67 CD PRO A 6 13.178 -56.340 -18.755 1.00 0.00 C ATOM 0 HA PRO A 6 13.537 -53.074 -18.732 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.775 -54.829 -18.081 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.689 -54.059 -16.942 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.819 -56.794 -17.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.480 -55.972 -16.642 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.681 -56.999 -19.463 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.261 -56.842 -18.448 1.00 0.00 H new