USER MOD reduce.3.24.130724 H: found=0, std=0, add=16, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 17 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 ASN : amide:sc= -0.0856 X(o=-0.086,f=0) USER MOD Single : A 5 THR OG1 : rot 84:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.198 42.181 5.490 1.00 0.00 N ATOM 38 CA ASN A 3 28.683 41.809 6.794 1.00 0.00 C ATOM 39 C ASN A 3 27.174 41.637 6.808 1.00 0.00 C ATOM 40 O ASN A 3 26.540 41.565 5.750 1.00 0.00 O ATOM 41 CB ASN A 3 29.254 42.789 7.823 1.00 0.00 C ATOM 42 CG ASN A 3 30.631 42.334 8.293 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.634 42.951 7.952 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.720 41.196 8.983 1.00 0.00 N ATOM 0 HA ASN A 3 29.022 40.811 7.072 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.324 43.785 7.385 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.579 42.863 8.676 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.635 40.824 9.237 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.873 40.698 9.257 1.00 0.00 H new ATOM 51 N ASP A 4 26.496 41.664 7.959 1.00 0.00 N ATOM 52 CA ASP A 4 25.078 41.417 8.078 1.00 0.00 C ATOM 53 C ASP A 4 24.231 42.301 7.179 1.00 0.00 C ATOM 54 O ASP A 4 24.463 43.501 7.200 1.00 0.00 O ATOM 55 CB ASP A 4 24.741 41.631 9.553 1.00 0.00 C ATOM 56 CG ASP A 4 23.267 41.351 9.834 1.00 0.00 C ATOM 57 OD1 ASP A 4 22.959 41.348 11.045 1.00 0.00 O ATOM 58 OD2 ASP A 4 22.383 41.250 8.952 1.00 0.00 O ATOM 0 H ASP A 4 26.943 41.865 8.853 1.00 0.00 H new ATOM 0 HA ASP A 4 24.847 40.404 7.748 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.361 40.978 10.168 1.00 0.00 H new ATOM 0 HB3 ASP A 4 24.979 42.656 9.837 1.00 0.00 H new ATOM 63 N THR A 5 23.472 41.656 6.277 1.00 0.00 N ATOM 64 CA THR A 5 22.591 42.340 5.342 1.00 0.00 C ATOM 65 C THR A 5 23.287 43.208 4.312 1.00 0.00 C ATOM 66 O THR A 5 22.621 43.712 3.420 1.00 0.00 O ATOM 67 CB THR A 5 21.489 43.104 6.074 1.00 0.00 C ATOM 68 OG1 THR A 5 20.885 42.142 6.909 1.00 0.00 O ATOM 69 CG2 THR A 5 20.415 43.617 5.125 1.00 0.00 C ATOM 0 H THR A 5 23.459 40.640 6.183 1.00 0.00 H new ATOM 0 HA THR A 5 22.136 41.541 4.756 1.00 0.00 H new ATOM 0 HB THR A 5 21.909 43.965 6.594 1.00 0.00 H new ATOM 0 HG1 THR A 5 21.400 42.059 7.739 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.654 44.153 5.692 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.865 44.290 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.955 42.775 4.607 1.00 0.00 H new