USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 20 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 3 THR OG1 : rot 180:sc= -0.358 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0704 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.879 -54.725 63.877 1.00 0.00 N ATOM 8 CA PRO A 2 -107.670 -54.480 65.329 1.00 0.00 C ATOM 9 C PRO A 2 -108.804 -55.052 66.175 1.00 0.00 C ATOM 10 O PRO A 2 -109.709 -55.706 65.656 1.00 0.00 O ATOM 11 CB PRO A 2 -107.614 -52.948 65.457 1.00 0.00 C ATOM 12 CG PRO A 2 -107.790 -52.387 64.076 1.00 0.00 C ATOM 13 CD PRO A 2 -108.312 -53.512 63.186 1.00 0.00 C ATOM 0 HA PRO A 2 -106.765 -54.968 65.691 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.398 -52.587 66.123 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.663 -52.631 65.884 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.490 -51.552 64.088 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.843 -52.004 63.694 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -109.397 -53.473 63.085 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -107.896 -53.453 62.180 1.00 0.00 H new ATOM 21 N THR A 3 -108.746 -54.802 67.479 1.00 0.00 N ATOM 22 CA THR A 3 -109.774 -55.298 68.388 1.00 0.00 C ATOM 23 C THR A 3 -109.884 -54.400 69.615 1.00 0.00 C ATOM 24 O THR A 3 -109.956 -54.882 70.745 1.00 0.00 O ATOM 25 CB THR A 3 -109.439 -56.726 68.826 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.702 -57.375 67.799 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.733 -57.496 69.094 1.00 0.00 C ATOM 0 H THR A 3 -108.005 -54.264 67.928 1.00 0.00 H new ATOM 0 HA THR A 3 -110.729 -55.294 67.863 1.00 0.00 H new ATOM 0 HB THR A 3 -108.842 -56.696 69.737 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.486 -58.289 68.079 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.494 -58.513 69.406 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.296 -56.998 69.883 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.333 -57.527 68.184 1.00 0.00 H new ATOM 35 N THR A 4 -109.896 -53.091 69.384 1.00 0.00 N ATOM 36 CA THR A 4 -109.986 -52.133 70.480 1.00 0.00 C ATOM 37 C THR A 4 -111.437 -51.715 70.708 1.00 0.00 C ATOM 38 O THR A 4 -112.254 -51.748 69.787 1.00 0.00 O ATOM 39 CB THR A 4 -109.141 -50.897 70.166 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.202 -50.650 68.778 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.685 -51.153 70.557 1.00 0.00 C ATOM 0 H THR A 4 -109.845 -52.672 68.455 1.00 0.00 H new ATOM 0 HA THR A 4 -109.609 -52.609 71.385 1.00 0.00 H new ATOM 0 HB THR A 4 -109.522 -50.042 70.724 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.666 -49.859 68.563 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.087 -50.270 70.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.627 -51.368 71.624 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.301 -52.004 69.994 1.00 0.00 H new