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 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0675 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.231 -53.092 64.698 1.00 0.00 N ATOM 8 CA PRO A 2 -108.342 -52.428 65.433 1.00 0.00 C ATOM 9 C PRO A 2 -109.466 -53.404 65.773 1.00 0.00 C ATOM 10 O PRO A 2 -110.247 -53.794 64.904 1.00 0.00 O ATOM 11 CB PRO A 2 -108.839 -51.336 64.473 1.00 0.00 C ATOM 12 CG PRO A 2 -107.993 -51.420 63.237 1.00 0.00 C ATOM 13 CD PRO A 2 -107.253 -52.755 63.276 1.00 0.00 C ATOM 0 HA PRO A 2 -108.007 -52.028 66.390 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.891 -51.485 64.231 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.754 -50.351 64.932 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.613 -51.351 62.343 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.286 -50.591 63.199 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.768 -53.517 62.691 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.246 -52.668 62.869 1.00 0.00 H new ATOM 21 N THR A 3 -109.542 -53.794 67.040 1.00 0.00 N ATOM 22 CA THR A 3 -110.574 -54.725 67.483 1.00 0.00 C ATOM 23 C THR A 3 -110.889 -54.512 68.960 1.00 0.00 C ATOM 24 O THR A 3 -111.175 -55.463 69.687 1.00 0.00 O ATOM 25 CB THR A 3 -110.109 -56.165 67.260 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.854 -56.360 67.897 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.970 -56.433 65.761 1.00 0.00 C ATOM 0 H THR A 3 -108.906 -53.483 67.775 1.00 0.00 H new ATOM 0 HA THR A 3 -111.477 -54.541 66.901 1.00 0.00 H new ATOM 0 HB THR A 3 -110.842 -56.853 67.682 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.556 -57.283 67.756 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.639 -57.459 65.604 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.934 -56.284 65.274 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.238 -55.746 65.335 1.00 0.00 H new ATOM 35 N THR A 4 -110.834 -53.259 69.398 1.00 0.00 N ATOM 36 CA THR A 4 -111.107 -52.934 70.793 1.00 0.00 C ATOM 37 C THR A 4 -112.563 -52.516 70.972 1.00 0.00 C ATOM 38 O THR A 4 -113.175 -51.961 70.060 1.00 0.00 O ATOM 39 CB THR A 4 -110.189 -51.800 71.255 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.904 -50.972 70.148 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.878 -52.378 71.789 1.00 0.00 C ATOM 0 H THR A 4 -110.604 -52.457 68.812 1.00 0.00 H new ATOM 0 HA THR A 4 -110.919 -53.822 71.396 1.00 0.00 H new ATOM 0 HB THR A 4 -110.681 -51.230 72.044 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.317 -50.239 70.430 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.229 -51.566 72.116 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.087 -53.037 72.632 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.382 -52.944 71.000 1.00 0.00 H new