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 -12:sc= 0.85 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.206 -3.283 -7.103 1.00 0.00 N ATOM 62 CA THR A 4 3.343 -2.597 -7.706 1.00 0.00 C ATOM 63 C THR A 4 4.636 -3.028 -6.998 1.00 0.00 C ATOM 64 O THR A 4 4.809 -2.734 -5.814 1.00 0.00 O ATOM 65 CB THR A 4 3.170 -1.083 -7.554 1.00 0.00 C ATOM 66 OG1 THR A 4 2.118 -0.818 -6.636 1.00 0.00 O ATOM 67 CG2 THR A 4 2.833 -0.462 -8.911 1.00 0.00 C ATOM 0 HA THR A 4 3.398 -2.855 -8.764 1.00 0.00 H new ATOM 0 HB THR A 4 4.098 -0.649 -7.181 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.621 -1.644 -6.461 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.711 0.615 -8.798 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.641 -0.664 -9.614 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.907 -0.894 -9.289 1.00 0.00 H new ATOM 75 N PRO A 5 5.545 -3.715 -7.662 1.00 0.00 N ATOM 76 CA PRO A 5 6.810 -4.165 -7.017 1.00 0.00 C ATOM 77 C PRO A 5 7.831 -3.037 -6.903 1.00 0.00 C ATOM 78 O PRO A 5 9.027 -3.280 -6.740 1.00 0.00 O ATOM 79 CB PRO A 5 7.313 -5.272 -7.939 1.00 0.00 C ATOM 80 CG PRO A 5 6.765 -4.947 -9.289 1.00 0.00 C ATOM 81 CD PRO A 5 5.483 -4.136 -9.075 1.00 0.00 C ATOM 0 HA PRO A 5 6.651 -4.501 -5.992 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.402 -5.304 -7.955 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.970 -6.250 -7.601 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.489 -4.376 -9.871 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.555 -5.859 -9.848 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.441 -3.276 -9.744 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -4.737 -9.272 1.00 0.00 H new ATOM 89 N VAL A 6 7.347 -1.803 -6.989 1.00 0.00 N ATOM 90 CA VAL A 6 8.218 -0.637 -6.894 1.00 0.00 C ATOM 91 C VAL A 6 7.605 0.411 -5.971 1.00 0.00 C ATOM 92 O VAL A 6 8.120 1.523 -5.848 1.00 0.00 O ATOM 93 CB VAL A 6 8.437 -0.033 -8.282 1.00 0.00 C ATOM 94 CG1 VAL A 6 7.285 0.916 -8.616 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.757 0.742 -8.297 1.00 0.00 C ATOM 0 H VAL A 6 6.360 -1.584 -7.124 1.00 0.00 H new ATOM 0 HA VAL A 6 9.176 -0.953 -6.483 1.00 0.00 H new ATOM 0 HB VAL A 6 8.474 -0.831 -9.023 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.443 1.346 -9.605 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.345 0.365 -8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.246 1.715 -7.876 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.915 1.173 -9.286 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.719 1.540 -7.555 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.579 0.066 -8.061 1.00 0.00 H new