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) USER MOD Single : A 5 THR OG1 : rot 37:sc= -0.0865! USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.623 41.823 6.179 1.00 0.00 N ATOM 38 CA ASN A 3 29.332 40.855 7.214 1.00 0.00 C ATOM 39 C ASN A 3 27.842 40.672 7.483 1.00 0.00 C ATOM 40 O ASN A 3 27.380 39.614 7.927 1.00 0.00 O ATOM 41 CB ASN A 3 30.080 41.290 8.475 1.00 0.00 C ATOM 42 CG ASN A 3 31.558 41.362 8.122 1.00 0.00 C ATOM 43 OD1 ASN A 3 32.108 42.457 8.039 1.00 0.00 O ATOM 44 ND2 ASN A 3 32.219 40.241 7.800 1.00 0.00 N ATOM 0 HA ASN A 3 29.669 39.874 6.878 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.720 42.259 8.820 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.913 40.580 9.285 1.00 0.00 H new ATOM 0 HD21 ASN A 3 33.187 40.293 7.483 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.754 39.336 7.872 1.00 0.00 H new ATOM 51 N ASP A 4 26.985 41.689 7.457 1.00 0.00 N ATOM 52 CA ASP A 4 25.561 41.590 7.715 1.00 0.00 C ATOM 53 C ASP A 4 24.672 42.528 6.905 1.00 0.00 C ATOM 54 O ASP A 4 24.765 43.757 6.900 1.00 0.00 O ATOM 55 CB ASP A 4 25.208 41.948 9.156 1.00 0.00 C ATOM 56 CG ASP A 4 23.735 41.868 9.540 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.055 40.982 8.989 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.339 42.506 10.534 1.00 0.00 O ATOM 0 H ASP A 4 27.281 42.642 7.246 1.00 0.00 H new ATOM 0 HA ASP A 4 25.371 40.550 7.449 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.768 41.288 9.818 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.555 42.963 9.349 1.00 0.00 H new ATOM 63 N THR A 5 23.622 42.023 6.273 1.00 0.00 N ATOM 64 CA THR A 5 22.611 42.641 5.442 1.00 0.00 C ATOM 65 C THR A 5 23.142 43.628 4.415 1.00 0.00 C ATOM 66 O THR A 5 22.535 44.632 4.072 1.00 0.00 O ATOM 67 CB THR A 5 21.605 43.155 6.473 1.00 0.00 C ATOM 68 OG1 THR A 5 21.311 42.178 7.447 1.00 0.00 O ATOM 69 CG2 THR A 5 20.202 43.582 6.066 1.00 0.00 C ATOM 0 H THR A 5 23.439 41.022 6.347 1.00 0.00 H new ATOM 0 HA THR A 5 22.133 41.957 4.741 1.00 0.00 H new ATOM 0 HB THR A 5 22.165 44.042 6.770 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.122 41.668 7.653 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.652 43.913 6.947 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.264 44.401 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.683 42.739 5.610 1.00 0.00 H new