USER MOD reduce.3.24.130724 H: found=0, std=0, add=19, rem=0, adj=1 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 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 2.625 -4.017 2.434 1.00 0.00 N ATOM 40 CA ASP A 4 1.449 -3.344 3.051 1.00 0.00 C ATOM 41 C ASP A 4 0.409 -3.009 1.939 1.00 0.00 C ATOM 42 O ASP A 4 -0.768 -3.341 2.105 1.00 0.00 O ATOM 43 CB ASP A 4 1.931 -2.115 3.880 1.00 0.00 C ATOM 44 CG ASP A 4 1.336 -1.990 5.291 1.00 0.00 C ATOM 45 OD1 ASP A 4 0.249 -1.388 5.427 1.00 0.00 O ATOM 46 OD2 ASP A 4 1.942 -2.493 6.262 1.00 0.00 O ATOM 0 HA ASP A 4 0.937 -3.997 3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.017 -2.161 3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.693 -1.208 3.323 1.00 0.00 H new ATOM 51 N THR A 5 0.737 -2.286 0.848 1.00 0.00 N ATOM 52 CA THR A 5 -0.196 -1.431 0.060 1.00 0.00 C ATOM 53 C THR A 5 -0.052 0.081 0.409 1.00 0.00 C ATOM 54 O THR A 5 -1.053 0.737 0.704 1.00 0.00 O ATOM 55 CB THR A 5 -0.293 -1.822 -1.461 1.00 0.00 C ATOM 56 OG1 THR A 5 -1.623 -1.469 -1.949 1.00 0.00 O ATOM 57 CG2 THR A 5 0.697 -1.101 -2.396 1.00 0.00 C ATOM 0 H THR A 5 1.686 -2.276 0.474 1.00 0.00 H new ATOM 0 HA THR A 5 -1.209 -1.660 0.390 1.00 0.00 H new ATOM 0 HB THR A 5 -0.063 -2.887 -1.489 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.697 -1.706 -2.897 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.546 -1.443 -3.420 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.529 -0.025 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.718 -1.324 -2.086 1.00 0.00 H new ATOM 64 N GLY A 6 1.132 0.717 0.277 1.00 0.00 N ATOM 65 CA GLY A 6 1.517 1.981 0.958 1.00 0.00 C ATOM 66 C GLY A 6 2.631 2.691 0.129 1.00 0.00 C ATOM 67 O GLY A 6 3.784 2.257 0.187 1.00 0.00 O ATOM 0 H GLY A 6 1.873 0.357 -0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.649 2.633 1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.875 1.771 1.966 1.00 0.00 H new ATOM 112 N ASP A 10 1.079 12.107 0.820 1.00 0.00 N ATOM 113 CA ASP A 10 -0.393 12.250 0.992 1.00 0.00 C ATOM 114 C ASP A 10 -1.019 10.852 1.284 1.00 0.00 C ATOM 115 O ASP A 10 -1.434 10.607 2.420 1.00 0.00 O ATOM 116 CB ASP A 10 -0.968 12.978 -0.260 1.00 0.00 C ATOM 117 CG ASP A 10 -1.281 12.107 -1.484 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.392 11.899 -2.340 1.00 0.00 O ATOM 119 OD2 ASP A 10 -2.430 11.623 -1.593 1.00 0.00 O ATOM 0 HA ASP A 10 -0.650 12.868 1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.884 13.490 0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.257 13.746 -0.563 1.00 0.00 H new ATOM 124 N GLY A 11 -1.111 9.901 0.332 1.00 0.00 N ATOM 125 CA GLY A 11 -2.038 8.736 0.359 1.00 0.00 C ATOM 126 C GLY A 11 -1.325 7.504 -0.275 1.00 0.00 C ATOM 127 O GLY A 11 -0.523 7.691 -1.194 1.00 0.00 O ATOM 0 H GLY A 11 -0.528 9.917 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.333 8.514 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.950 8.968 -0.192 1.00 0.00 H new