USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 16 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 1 SER N :NH3+ -132:sc= 0.129 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00694 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0184 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 22.249 40.640 -19.917 1.00 0.00 N ATOM 8 CA SER A 1 22.399 41.901 -19.190 1.00 0.00 C ATOM 9 C SER A 1 21.243 42.121 -18.212 1.00 0.00 C ATOM 10 O SER A 1 20.341 41.288 -18.106 1.00 0.00 O ATOM 11 CB SER A 1 22.475 43.066 -20.178 1.00 0.00 C ATOM 12 OG SER A 1 21.380 43.036 -21.074 1.00 0.00 O ATOM 0 H1 SER A 1 23.147 40.116 -19.891 1.00 0.00 H new ATOM 0 H2 SER A 1 21.502 40.069 -19.472 1.00 0.00 H new ATOM 0 H3 SER A 1 21.992 40.837 -20.905 1.00 0.00 H new ATOM 0 HA SER A 1 23.323 41.851 -18.614 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.480 44.011 -19.634 1.00 0.00 H new ATOM 0 HB3 SER A 1 23.410 43.015 -20.737 1.00 0.00 H new ATOM 0 HG SER A 1 21.446 43.790 -21.697 1.00 0.00 H new ATOM 17 N THR A 2 21.277 43.249 -17.499 1.00 0.00 N ATOM 18 CA THR A 2 20.231 43.578 -16.533 1.00 0.00 C ATOM 19 C THR A 2 19.168 44.487 -17.156 1.00 0.00 C ATOM 20 O THR A 2 19.136 44.682 -18.373 1.00 0.00 O ATOM 21 CB THR A 2 20.838 44.247 -15.294 1.00 0.00 C ATOM 22 OG1 THR A 2 21.743 45.266 -15.673 1.00 0.00 O ATOM 23 CG2 THR A 2 21.584 43.286 -14.393 1.00 0.00 C ATOM 0 H THR A 2 22.017 43.947 -17.573 1.00 0.00 H new ATOM 0 HA THR A 2 19.749 42.648 -16.233 1.00 0.00 H new ATOM 0 HB THR A 2 19.990 44.651 -14.741 1.00 0.00 H new ATOM 0 HG1 THR A 2 22.120 45.684 -14.871 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.987 43.828 -13.537 1.00 0.00 H new ATOM 0 HG22 THR A 2 20.902 42.511 -14.044 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.401 42.826 -14.949 1.00 0.00 H new ATOM 30 N THR A 3 18.293 45.028 -16.309 1.00 0.00 N ATOM 31 CA THR A 3 17.214 45.902 -16.746 1.00 0.00 C ATOM 32 C THR A 3 17.553 47.364 -16.492 1.00 0.00 C ATOM 33 O THR A 3 18.600 47.681 -15.930 1.00 0.00 O ATOM 34 CB THR A 3 15.946 45.530 -15.982 1.00 0.00 C ATOM 35 OG1 THR A 3 16.242 45.402 -14.602 1.00 0.00 O ATOM 36 CG2 THR A 3 15.352 44.218 -16.429 1.00 0.00 C ATOM 0 H THR A 3 18.315 44.870 -15.301 1.00 0.00 H new ATOM 0 HA THR A 3 17.066 45.773 -17.818 1.00 0.00 H new ATOM 0 HB THR A 3 15.228 46.327 -16.179 1.00 0.00 H new ATOM 0 HG1 THR A 3 15.426 45.165 -14.113 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.453 44.009 -15.849 1.00 0.00 H new ATOM 0 HG22 THR A 3 15.096 44.276 -17.487 1.00 0.00 H new ATOM 0 HG23 THR A 3 16.077 43.419 -16.275 1.00 0.00 H new