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 X(o=0,f=-0.0036) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.272 42.075 5.665 1.00 0.00 N ATOM 38 CA ASN A 3 28.667 41.010 6.440 1.00 0.00 C ATOM 39 C ASN A 3 27.194 41.196 6.720 1.00 0.00 C ATOM 40 O ASN A 3 26.460 40.217 6.709 1.00 0.00 O ATOM 41 CB ASN A 3 29.448 40.863 7.748 1.00 0.00 C ATOM 42 CG ASN A 3 29.114 39.628 8.581 1.00 0.00 C ATOM 43 OD1 ASN A 3 28.826 39.820 9.758 1.00 0.00 O ATOM 44 ND2 ASN A 3 29.076 38.411 8.036 1.00 0.00 N ATOM 0 HA ASN A 3 28.723 40.103 5.838 1.00 0.00 H new ATOM 0 HB2 ASN A 3 30.513 40.845 7.514 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.271 41.749 8.358 1.00 0.00 H new ATOM 0 HD21 ASN A 3 28.802 37.607 8.601 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.321 38.284 7.054 1.00 0.00 H new ATOM 51 N ASP A 4 26.680 42.413 6.919 1.00 0.00 N ATOM 52 CA ASP A 4 25.493 42.733 7.684 1.00 0.00 C ATOM 53 C ASP A 4 24.357 43.116 6.752 1.00 0.00 C ATOM 54 O ASP A 4 24.158 44.277 6.418 1.00 0.00 O ATOM 55 CB ASP A 4 25.808 43.839 8.697 1.00 0.00 C ATOM 56 CG ASP A 4 24.651 44.298 9.544 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.754 43.472 9.823 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.554 45.500 9.903 1.00 0.00 O ATOM 0 H ASP A 4 27.116 43.245 6.522 1.00 0.00 H new ATOM 0 HA ASP A 4 25.170 41.856 8.245 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.600 43.486 9.357 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.203 44.699 8.157 1.00 0.00 H new ATOM 63 N THR A 5 23.482 42.157 6.427 1.00 0.00 N ATOM 64 CA THR A 5 22.537 42.240 5.334 1.00 0.00 C ATOM 65 C THR A 5 23.076 43.080 4.187 1.00 0.00 C ATOM 66 O THR A 5 22.419 43.991 3.705 1.00 0.00 O ATOM 67 CB THR A 5 21.139 42.706 5.727 1.00 0.00 C ATOM 68 OG1 THR A 5 20.673 42.110 6.908 1.00 0.00 O ATOM 69 CG2 THR A 5 20.062 42.231 4.752 1.00 0.00 C ATOM 0 H THR A 5 23.419 41.278 6.941 1.00 0.00 H new ATOM 0 HA THR A 5 22.420 41.209 5.001 1.00 0.00 H new ATOM 0 HB THR A 5 21.264 43.787 5.783 1.00 0.00 H new ATOM 0 HG1 THR A 5 19.775 42.446 7.112 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.088 42.592 5.082 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.275 42.620 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.054 41.141 4.722 1.00 0.00 H new