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 0.429 -1.549 -0.775 1.00 0.00 N ATOM 40 CA ASP A 4 1.474 -1.115 -1.741 1.00 0.00 C ATOM 41 C ASP A 4 2.700 -0.553 -0.958 1.00 0.00 C ATOM 42 O ASP A 4 3.743 -1.210 -0.932 1.00 0.00 O ATOM 43 CB ASP A 4 0.843 -0.164 -2.802 1.00 0.00 C ATOM 44 CG ASP A 4 1.158 -0.479 -4.270 1.00 0.00 C ATOM 45 OD1 ASP A 4 2.210 -0.014 -4.763 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.376 -1.194 -4.935 1.00 0.00 O ATOM 0 HA ASP A 4 1.869 -1.950 -2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.239 -0.178 -2.674 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.176 0.852 -2.591 1.00 0.00 H new ATOM 51 N THR A 5 2.619 0.578 -0.226 1.00 0.00 N ATOM 52 CA THR A 5 3.767 1.459 0.120 1.00 0.00 C ATOM 53 C THR A 5 3.432 2.972 -0.059 1.00 0.00 C ATOM 54 O THR A 5 3.531 3.462 -1.193 1.00 0.00 O ATOM 55 CB THR A 5 4.540 1.028 1.419 1.00 0.00 C ATOM 56 OG1 THR A 5 3.639 1.072 2.563 1.00 0.00 O ATOM 57 CG2 THR A 5 5.100 -0.410 1.398 1.00 0.00 C ATOM 0 H THR A 5 1.734 0.917 0.152 1.00 0.00 H new ATOM 0 HA THR A 5 4.541 1.297 -0.630 1.00 0.00 H new ATOM 0 HB THR A 5 5.374 1.728 1.480 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.123 0.801 3.371 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.616 -0.613 2.337 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.280 -1.118 1.273 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.800 -0.516 0.569 1.00 0.00 H new ATOM 64 N GLY A 6 3.154 3.792 0.973 1.00 0.00 N ATOM 65 CA GLY A 6 3.313 5.270 0.963 1.00 0.00 C ATOM 66 C GLY A 6 2.198 5.895 0.070 1.00 0.00 C ATOM 67 O GLY A 6 1.510 5.145 -0.628 1.00 0.00 O ATOM 0 H GLY A 6 2.803 3.441 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.247 5.663 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.297 5.540 0.580 1.00 0.00 H new ATOM 112 N ASP A 10 -5.778 1.779 -2.561 1.00 0.00 N ATOM 113 CA ASP A 10 -7.169 2.003 -2.073 1.00 0.00 C ATOM 114 C ASP A 10 -7.145 2.314 -0.543 1.00 0.00 C ATOM 115 O ASP A 10 -8.187 2.676 0.008 1.00 0.00 O ATOM 116 CB ASP A 10 -8.069 0.811 -2.513 1.00 0.00 C ATOM 117 CG ASP A 10 -9.253 1.146 -3.431 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.047 1.453 -4.627 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.408 1.087 -2.955 1.00 0.00 O ATOM 0 HA ASP A 10 -7.624 2.883 -2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.441 0.079 -3.021 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.459 0.329 -1.616 1.00 0.00 H new ATOM 124 N GLY A 11 -5.991 2.313 0.158 1.00 0.00 N ATOM 125 CA GLY A 11 -5.775 2.938 1.490 1.00 0.00 C ATOM 126 C GLY A 11 -4.387 3.651 1.526 1.00 0.00 C ATOM 127 O GLY A 11 -4.201 4.613 0.775 1.00 0.00 O ATOM 0 H GLY A 11 -5.149 1.861 -0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.568 3.657 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.823 2.178 2.270 1.00 0.00 H new