USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.873 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.147 -51.836 -19.853 1.00 0.00 N ATOM 8 CA PRO A 2 0.986 -53.034 -20.122 1.00 0.00 C ATOM 9 C PRO A 2 2.472 -52.749 -19.916 1.00 0.00 C ATOM 10 O PRO A 2 2.948 -51.650 -20.203 1.00 0.00 O ATOM 11 CB PRO A 2 0.696 -53.383 -21.591 1.00 0.00 C ATOM 12 CG PRO A 2 -0.296 -52.376 -22.094 1.00 0.00 C ATOM 13 CD PRO A 2 -0.331 -51.224 -21.091 1.00 0.00 C ATOM 0 HA PRO A 2 0.751 -53.851 -19.439 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.611 -53.352 -22.183 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.296 -54.394 -21.676 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.009 -52.016 -23.082 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.283 -52.827 -22.194 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.309 -50.399 -21.404 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.337 -50.821 -20.977 1.00 0.00 H new ATOM 21 N THR A 3 3.197 -53.745 -19.419 1.00 0.00 N ATOM 22 CA THR A 3 4.627 -53.590 -19.180 1.00 0.00 C ATOM 23 C THR A 3 5.430 -54.147 -20.350 1.00 0.00 C ATOM 24 O THR A 3 4.863 -54.625 -21.332 1.00 0.00 O ATOM 25 CB THR A 3 5.023 -54.318 -17.892 1.00 0.00 C ATOM 26 OG1 THR A 3 4.777 -55.697 -18.061 1.00 0.00 O ATOM 27 CG2 THR A 3 4.179 -53.805 -16.725 1.00 0.00 C ATOM 0 H THR A 3 2.822 -54.662 -19.175 1.00 0.00 H new ATOM 0 HA THR A 3 4.846 -52.527 -19.078 1.00 0.00 H new ATOM 0 HB THR A 3 6.077 -54.140 -17.681 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.028 -56.177 -17.244 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.465 -54.327 -15.812 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.345 -52.735 -16.599 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.124 -53.987 -16.931 1.00 0.00 H new ATOM 34 N THR A 4 6.753 -54.082 -20.237 1.00 0.00 N ATOM 35 CA THR A 4 7.624 -54.584 -21.293 1.00 0.00 C ATOM 36 C THR A 4 8.784 -55.378 -20.699 1.00 0.00 C ATOM 37 O THR A 4 9.032 -55.326 -19.494 1.00 0.00 O ATOM 38 CB THR A 4 8.171 -53.418 -22.119 1.00 0.00 C ATOM 39 OG1 THR A 4 8.300 -52.292 -21.278 1.00 0.00 O ATOM 40 CG2 THR A 4 7.198 -53.081 -23.249 1.00 0.00 C ATOM 0 H THR A 4 7.242 -53.690 -19.432 1.00 0.00 H new ATOM 0 HA THR A 4 7.040 -55.242 -21.937 1.00 0.00 H new ATOM 0 HB THR A 4 9.137 -53.692 -22.543 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.652 -51.537 -21.794 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.593 -52.250 -23.834 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.073 -53.951 -23.893 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.233 -52.801 -22.827 1.00 0.00 H new ATOM 47 N THR A 5 9.491 -56.111 -21.552 1.00 0.00 N ATOM 48 CA THR A 5 10.623 -56.912 -21.099 1.00 0.00 C ATOM 49 C THR A 5 11.876 -56.050 -20.982 1.00 0.00 C ATOM 50 O THR A 5 12.009 -55.032 -21.662 1.00 0.00 O ATOM 51 CB THR A 5 10.879 -58.057 -22.081 1.00 0.00 C ATOM 52 OG1 THR A 5 10.837 -59.294 -21.384 1.00 0.00 O ATOM 53 CG2 THR A 5 12.254 -57.880 -22.728 1.00 0.00 C ATOM 0 H THR A 5 9.303 -56.168 -22.553 1.00 0.00 H new ATOM 0 HA THR A 5 10.384 -57.322 -20.118 1.00 0.00 H new ATOM 0 HB THR A 5 10.113 -58.050 -22.856 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.999 -60.029 -22.012 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.435 -58.696 -23.427 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.285 -56.931 -23.263 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.023 -57.887 -21.956 1.00 0.00 H new ATOM 61 N PRO A 6 12.789 -56.442 -20.137 1.00 0.00 N ATOM 62 CA PRO A 6 14.058 -55.699 -19.910 1.00 0.00 C ATOM 63 C PRO A 6 14.701 -55.253 -21.220 1.00 0.00 C ATOM 64 O PRO A 6 14.440 -55.826 -22.278 1.00 0.00 O ATOM 65 CB PRO A 6 14.962 -56.699 -19.171 1.00 0.00 C ATOM 66 CG PRO A 6 14.175 -57.967 -19.012 1.00 0.00 C ATOM 67 CD PRO A 6 12.712 -57.640 -19.302 1.00 0.00 C ATOM 0 HA PRO A 6 13.891 -54.783 -19.343 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.877 -56.881 -19.735 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.259 -56.305 -18.199 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.540 -58.733 -19.697 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.286 -58.363 -18.003 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.213 -58.459 -19.820 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.153 -57.455 -18.385 1.00 0.00 H new