USER MOD reduce.3.24.130724 H: found=0, std=0, add=22, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 23 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 -13:sc= 0.847 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.196 -3.296 -7.109 1.00 0.00 N ATOM 62 CA THR A 4 3.332 -2.617 -7.720 1.00 0.00 C ATOM 63 C THR A 4 4.626 -3.031 -7.002 1.00 0.00 C ATOM 64 O THR A 4 4.795 -2.719 -5.823 1.00 0.00 O ATOM 65 CB THR A 4 3.155 -1.100 -7.592 1.00 0.00 C ATOM 66 OG1 THR A 4 2.119 -0.823 -6.661 1.00 0.00 O ATOM 67 CG2 THR A 4 2.793 -0.504 -8.953 1.00 0.00 C ATOM 0 HA THR A 4 3.389 -2.893 -8.773 1.00 0.00 H new ATOM 0 HB THR A 4 4.088 -0.656 -7.244 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.622 -1.646 -6.470 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.668 0.575 -8.856 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.590 -0.715 -9.666 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.862 -0.946 -9.308 1.00 0.00 H new ATOM 75 N PRO A 5 5.538 -3.725 -7.653 1.00 0.00 N ATOM 76 CA PRO A 5 6.804 -4.159 -6.998 1.00 0.00 C ATOM 77 C PRO A 5 7.822 -3.026 -6.905 1.00 0.00 C ATOM 78 O PRO A 5 9.018 -3.266 -6.739 1.00 0.00 O ATOM 79 CB PRO A 5 7.312 -5.281 -7.900 1.00 0.00 C ATOM 80 CG PRO A 5 6.765 -4.982 -9.258 1.00 0.00 C ATOM 81 CD PRO A 5 5.481 -4.169 -9.060 1.00 0.00 C ATOM 0 HA PRO A 5 6.644 -4.477 -5.968 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.402 -5.310 -7.914 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.971 -6.254 -7.545 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.489 -4.421 -9.849 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.557 -5.904 -9.801 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.439 -3.320 -9.743 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -4.774 -9.250 1.00 0.00 H new ATOM 89 N VAL A 6 7.333 -1.795 -7.013 1.00 0.00 N ATOM 90 CA VAL A 6 8.199 -0.620 -6.940 1.00 0.00 C ATOM 91 C VAL A 6 7.726 0.324 -5.838 1.00 0.00 C ATOM 92 O VAL A 6 8.478 1.186 -5.383 1.00 0.00 O ATOM 93 CB VAL A 6 8.195 0.115 -8.280 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.963 1.018 -8.365 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.460 0.968 -8.396 1.00 0.00 C ATOM 0 H VAL A 6 6.345 -1.584 -7.151 1.00 0.00 H new ATOM 0 HA VAL A 6 9.212 -0.951 -6.711 1.00 0.00 H new ATOM 0 HB VAL A 6 8.169 -0.612 -9.092 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.961 1.542 -9.321 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.061 0.412 -8.282 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.988 1.745 -7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.459 1.493 -9.351 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.485 1.694 -7.583 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.339 0.326 -8.336 1.00 0.00 H new