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 -31:sc= 0.119 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.097 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.456 -2.521 -33.528 1.00 0.00 N ATOM 36 CA THR A 4 -21.171 -2.140 -32.953 1.00 0.00 C ATOM 37 C THR A 4 -21.153 -0.651 -32.621 1.00 0.00 C ATOM 38 O THR A 4 -22.038 0.097 -33.034 1.00 0.00 O ATOM 39 CB THR A 4 -20.043 -2.460 -33.937 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.264 -1.732 -35.126 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.048 -3.954 -34.264 1.00 0.00 C ATOM 0 HA THR A 4 -21.023 -2.707 -32.034 1.00 0.00 H new ATOM 0 HB THR A 4 -19.084 -2.190 -33.495 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.227 -1.615 -35.264 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.243 -4.176 -34.965 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.901 -4.527 -33.349 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.004 -4.225 -34.712 1.00 0.00 H new ATOM 48 N THR A 5 -20.139 -0.231 -31.871 1.00 0.00 N ATOM 49 CA THR A 5 -20.017 1.171 -31.487 1.00 0.00 C ATOM 50 C THR A 5 -19.099 1.914 -32.451 1.00 0.00 C ATOM 51 O THR A 5 -18.240 1.313 -33.096 1.00 0.00 O ATOM 52 CB THR A 5 -19.460 1.276 -30.066 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.696 0.121 -29.795 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.611 1.354 -29.061 1.00 0.00 C ATOM 0 H THR A 5 -19.396 -0.835 -31.520 1.00 0.00 H new ATOM 0 HA THR A 5 -21.007 1.625 -31.524 1.00 0.00 H new ATOM 0 HB THR A 5 -18.844 2.171 -29.980 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.331 0.176 -28.887 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.208 1.429 -28.051 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.221 2.232 -29.274 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.225 0.457 -29.141 1.00 0.00 H new ATOM 61 N PRO A 6 -19.270 3.204 -32.557 1.00 0.00 N ATOM 62 CA PRO A 6 -18.456 4.058 -33.463 1.00 0.00 C ATOM 63 C PRO A 6 -16.969 3.721 -33.386 1.00 0.00 C ATOM 64 O PRO A 6 -16.255 4.217 -32.515 1.00 0.00 O ATOM 65 CB PRO A 6 -18.716 5.492 -32.977 1.00 0.00 C ATOM 66 CG PRO A 6 -19.661 5.395 -31.814 1.00 0.00 C ATOM 67 CD PRO A 6 -20.258 3.991 -31.822 1.00 0.00 C ATOM 0 HA PRO A 6 -18.732 3.910 -34.507 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.785 5.973 -32.678 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.146 6.098 -33.774 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.136 5.583 -30.877 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.447 6.146 -31.895 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.402 3.611 -30.811 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.232 3.972 -32.312 1.00 0.00 H new