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 -33:sc= 0.152 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00856 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -23.370 -2.798 -32.947 1.00 0.00 N ATOM 36 CA THR A 4 -22.105 -2.605 -32.247 1.00 0.00 C ATOM 37 C THR A 4 -21.872 -1.125 -31.961 1.00 0.00 C ATOM 38 O THR A 4 -22.632 -0.268 -32.412 1.00 0.00 O ATOM 39 CB THR A 4 -20.952 -3.151 -33.090 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.951 -2.486 -34.336 1.00 0.00 O ATOM 41 CG2 THR A 4 -21.149 -4.649 -33.331 1.00 0.00 C ATOM 0 HA THR A 4 -22.149 -3.144 -31.301 1.00 0.00 H new ATOM 0 HB THR A 4 -20.009 -2.989 -32.568 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.872 -2.277 -34.596 1.00 0.00 H new ATOM 0 HG21 THR A 4 -20.325 -5.032 -33.932 1.00 0.00 H new ATOM 0 HG22 THR A 4 -21.174 -5.171 -32.375 1.00 0.00 H new ATOM 0 HG23 THR A 4 -22.089 -4.812 -33.858 1.00 0.00 H new ATOM 48 N THR A 5 -20.817 -0.832 -31.207 1.00 0.00 N ATOM 49 CA THR A 5 -20.496 0.548 -30.864 1.00 0.00 C ATOM 50 C THR A 5 -19.466 1.117 -31.835 1.00 0.00 C ATOM 51 O THR A 5 -18.627 0.388 -32.365 1.00 0.00 O ATOM 52 CB THR A 5 -19.947 0.618 -29.437 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.885 -0.303 -29.318 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.043 0.238 -28.441 1.00 0.00 C ATOM 0 H THR A 5 -20.175 -1.526 -30.825 1.00 0.00 H new ATOM 0 HA THR A 5 -21.409 1.140 -30.932 1.00 0.00 H new ATOM 0 HB THR A 5 -19.602 1.630 -29.227 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.522 -0.268 -28.408 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.647 0.289 -27.427 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.880 0.930 -28.539 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.385 -0.776 -28.646 1.00 0.00 H new ATOM 61 N PRO A 6 -19.521 2.399 -32.074 1.00 0.00 N ATOM 62 CA PRO A 6 -18.590 3.090 -33.004 1.00 0.00 C ATOM 63 C PRO A 6 -17.144 2.647 -32.800 1.00 0.00 C ATOM 64 O PRO A 6 -16.688 2.483 -31.668 1.00 0.00 O ATOM 65 CB PRO A 6 -18.754 4.583 -32.674 1.00 0.00 C ATOM 66 CG PRO A 6 -19.766 4.678 -31.569 1.00 0.00 C ATOM 67 CD PRO A 6 -20.479 3.331 -31.481 1.00 0.00 C ATOM 0 HA PRO A 6 -18.819 2.860 -34.044 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.803 5.017 -32.365 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.087 5.138 -33.551 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.279 4.916 -30.623 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.480 5.477 -31.771 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.711 3.066 -30.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.422 3.339 -32.028 1.00 0.00 H new