USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 19 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 -41:sc= 0.394 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0879 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.697 -2.744 -33.631 1.00 0.00 N ATOM 36 CA THR A 4 -21.576 -2.517 -32.725 1.00 0.00 C ATOM 37 C THR A 4 -21.497 -1.047 -32.328 1.00 0.00 C ATOM 38 O THR A 4 -22.393 -0.262 -32.637 1.00 0.00 O ATOM 39 CB THR A 4 -20.269 -2.940 -33.397 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.263 -2.451 -34.721 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.172 -4.465 -33.434 1.00 0.00 C ATOM 0 HA THR A 4 -21.731 -3.114 -31.827 1.00 0.00 H new ATOM 0 HB THR A 4 -19.425 -2.538 -32.836 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.151 -2.570 -35.118 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.239 -4.759 -33.914 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.196 -4.856 -32.417 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.013 -4.869 -33.998 1.00 0.00 H new ATOM 48 N THR A 5 -20.417 -0.681 -31.644 1.00 0.00 N ATOM 49 CA THR A 5 -20.231 0.698 -31.210 1.00 0.00 C ATOM 50 C THR A 5 -19.376 1.466 -32.214 1.00 0.00 C ATOM 51 O THR A 5 -18.760 0.875 -33.102 1.00 0.00 O ATOM 52 CB THR A 5 -19.558 0.727 -29.836 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.067 -0.563 -29.547 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.579 1.118 -28.767 1.00 0.00 C ATOM 0 H THR A 5 -19.663 -1.315 -31.380 1.00 0.00 H new ATOM 0 HA THR A 5 -21.210 1.173 -31.145 1.00 0.00 H new ATOM 0 HB THR A 5 -18.745 1.453 -29.843 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.631 -0.558 -28.669 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.094 1.137 -27.791 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.981 2.106 -28.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.390 0.390 -28.755 1.00 0.00 H new ATOM 61 N PRO A 6 -19.331 2.762 -32.084 1.00 0.00 N ATOM 62 CA PRO A 6 -18.537 3.641 -32.985 1.00 0.00 C ATOM 63 C PRO A 6 -17.043 3.573 -32.678 1.00 0.00 C ATOM 64 O PRO A 6 -16.636 3.613 -31.517 1.00 0.00 O ATOM 65 CB PRO A 6 -19.083 5.054 -32.725 1.00 0.00 C ATOM 66 CG PRO A 6 -20.165 4.922 -31.692 1.00 0.00 C ATOM 67 CD PRO A 6 -20.034 3.538 -31.063 1.00 0.00 C ATOM 0 HA PRO A 6 -18.633 3.337 -34.027 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.291 5.715 -32.372 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.477 5.490 -33.643 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.067 5.698 -30.933 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.147 5.044 -32.148 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.473 3.573 -30.129 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.009 3.108 -30.833 1.00 0.00 H new