USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 32 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 NoAdj-H: A 1 PRO H2 : A 1 PRO N : A 4 VAL C :(H bumps) USER MOD NoAdj-H: A 1 PRO H3 : A 1 PRO N : A 4 VAL C :(H bumps) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.346 0.015 -0.048 1.00 61.34 N ATOM 2 CA PRO A 1 2.107 0.003 -1.301 1.00 63.12 C ATOM 3 C PRO A 1 2.000 -1.331 -2.032 1.00 54.14 C ATOM 4 O PRO A 1 2.627 -1.532 -3.073 1.00 12.13 O ATOM 5 CB PRO A 1 3.547 0.247 -0.844 1.00 4.15 C ATOM 6 CG PRO A 1 3.586 -0.241 0.563 1.00 13.05 C ATOM 7 CD PRO A 1 2.222 0.035 1.135 1.00 44.22 C ATOM 0 HA PRO A 1 1.738 0.745 -2.009 1.00 63.12 H new ATOM 0 HB2 PRO A 1 4.258 -0.293 -1.470 1.00 4.15 H new ATOM 0 HB3 PRO A 1 3.808 1.304 -0.904 1.00 4.15 H new ATOM 0 HG2 PRO A 1 3.817 -1.306 0.601 1.00 13.05 H new ATOM 0 HG3 PRO A 1 4.360 0.273 1.133 1.00 13.05 H new ATOM 0 HD2 PRO A 1 1.931 -0.722 1.863 1.00 44.22 H new ATOM 0 HD3 PRO A 1 2.187 0.998 1.645 1.00 44.22 H new ATOM 15 N TYR A 2 1.201 -2.239 -1.483 1.00 10.35 N ATOM 16 CA TYR A 2 1.013 -3.555 -2.082 1.00 11.51 C ATOM 17 C TYR A 2 -0.362 -4.119 -1.737 1.00 51.33 C ATOM 18 O TYR A 2 -0.520 -4.919 -0.815 1.00 50.11 O ATOM 19 CB TYR A 2 2.104 -4.515 -1.607 1.00 23.21 C ATOM 20 CG TYR A 2 2.271 -5.729 -2.493 1.00 55.24 C ATOM 21 CD1 TYR A 2 2.912 -5.633 -3.722 1.00 52.14 C ATOM 22 CD2 TYR A 2 1.786 -6.971 -2.103 1.00 13.22 C ATOM 23 CE1 TYR A 2 3.065 -6.739 -4.536 1.00 44.21 C ATOM 24 CE2 TYR A 2 1.936 -8.082 -2.909 1.00 61.22 C ATOM 25 CZ TYR A 2 2.576 -7.961 -4.125 1.00 24.11 C ATOM 26 OH TYR A 2 2.727 -9.066 -4.932 1.00 10.42 O ATOM 0 H TYR A 2 0.673 -2.088 -0.624 1.00 10.35 H new ATOM 0 HA TYR A 2 1.080 -3.446 -3.165 1.00 11.51 H new ATOM 0 HB2 TYR A 2 3.052 -3.979 -1.558 1.00 23.21 H new ATOM 0 HB3 TYR A 2 1.871 -4.844 -0.594 1.00 23.21 H new ATOM 0 HD1 TYR A 2 3.297 -4.678 -4.047 1.00 52.14 H new ATOM 0 HD2 TYR A 2 1.283 -7.069 -1.153 1.00 13.22 H new ATOM 0 HE1 TYR A 2 3.565 -6.647 -5.489 1.00 44.21 H new ATOM 0 HE2 TYR A 2 1.554 -9.040 -2.589 1.00 61.22 H new ATOM 0 HH TYR A 2 2.328 -9.847 -4.495 1.00 10.42 H new ATOM 36 N PRO A 3 -1.382 -3.693 -2.497 1.00 14.55 N ATOM 37 CA PRO A 3 -1.207 -2.740 -3.597 1.00 4.24 C ATOM 38 C PRO A 3 -0.862 -1.339 -3.101 1.00 71.42 C ATOM 39 O PRO A 3 -0.183 -0.576 -3.789 1.00 35.24 O ATOM 40 CB PRO A 3 -2.572 -2.741 -4.289 1.00 21.32 C ATOM 41 CG PRO A 3 -3.534 -3.153 -3.228 1.00 42.42 C ATOM 42 CD PRO A 3 -2.786 -4.108 -2.339 1.00 55.41 C ATOM 0 HA PRO A 3 -0.382 -3.021 -4.252 1.00 4.24 H new ATOM 0 HB2 PRO A 3 -2.816 -1.755 -4.684 1.00 21.32 H new ATOM 0 HB3 PRO A 3 -2.589 -3.434 -5.130 1.00 21.32 H new ATOM 0 HG2 PRO A 3 -3.886 -2.289 -2.664 1.00 42.42 H new ATOM 0 HG3 PRO A 3 -4.413 -3.630 -3.662 1.00 42.42 H new ATOM 0 HD2 PRO A 3 -3.113 -4.032 -1.302 1.00 55.41 H new ATOM 0 HD3 PRO A 3 -2.936 -5.143 -2.645 1.00 55.41 H new ATOM 50 N VAL A 4 -1.334 -1.008 -1.903 1.00 43.45 N ATOM 51 CA VAL A 4 -1.074 0.301 -1.315 1.00 70.12 C ATOM 52 C VAL A 4 -0.158 0.186 -0.102 1.00 32.02 C ATOM 53 O VAL A 4 -0.624 0.111 1.035 1.00 25.02 O ATOM 54 CB VAL A 4 -2.382 0.996 -0.893 1.00 50.23 C ATOM 55 CG1 VAL A 4 -2.089 2.350 -0.265 1.00 43.23 C ATOM 56 CG2 VAL A 4 -3.315 1.143 -2.086 1.00 13.24 C ATOM 0 H VAL A 4 -1.898 -1.628 -1.321 1.00 43.45 H new ATOM 0 HA VAL A 4 -0.583 0.901 -2.081 1.00 70.12 H new ATOM 0 HB VAL A 4 -2.878 0.376 -0.146 1.00 50.23 H new ATOM 0 HG11 VAL A 4 -3.025 2.826 0.027 1.00 43.23 H new ATOM 0 HG12 VAL A 4 -1.461 2.214 0.616 1.00 43.23 H new ATOM 0 HG13 VAL A 4 -1.571 2.981 -0.987 1.00 43.23 H new ATOM 0 HG21 VAL A 4 -4.234 1.636 -1.770 1.00 13.24 H new ATOM 0 HG22 VAL A 4 -2.829 1.741 -2.857 1.00 13.24 H new ATOM 0 HG23 VAL A 4 -3.551 0.157 -2.487 1.00 13.24 H new TER 66 VAL A 4