#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fa3 s GLU 2 N 0.00 1.16 -0.27 1.61 -1.05 -1.26 -4.63 118.70 114.26 1fa3 s GLU 2 Ca 0.00 -0.75 -0.31 0.00 -0.15 0.00 0.00 54.97 53.76 1fa3 s GLU 2 Cb 0.00 0.32 -0.07 0.00 -0.44 0.00 0.00 34.13 33.94 1fa3 s GLU 2 CO 0.00 -0.54 2.22 0.91 0.95 0.00 0.00 175.26 178.79 1fa3 n TRP 3 N -0.76 1.81 -3.63 4.83 5.03 -1.24 -4.23 117.44 119.25 1fa3 n TRP 3 Ca -0.01 0.03 -0.11 0.00 3.03 0.00 0.00 57.50 60.43 1fa3 n TRP 3 Cb 0.59 -2.65 -0.05 0.00 -1.03 0.00 0.00 31.31 28.17 1fa3 n TRP 3 CO 0.00 0.00 0.00 -2.00 -0.03 0.00 0.00 177.69 175.66 1fa3 s GLU 4 N 6.36 1.03 0.09 -0.99 2.12 -0.87 -5.00 118.70 121.43 1fa3 s GLU 4 Ca 1.04 -0.58 -0.22 0.00 0.36 0.00 0.00 54.97 55.57 1fa3 s GLU 4 Cb -0.53 0.46 -0.07 0.00 0.26 0.00 0.00 34.13 34.25 1fa3 s GLU 4 CO 0.40 -0.39 0.67 0.42 -0.54 0.00 0.00 175.26 175.82 1fa3 s ILE 5 N -3.36 4.64 0.19 -3.70 1.09 -1.26 -0.68 121.20 118.12 1fa3 s ILE 5 Ca 0.00 1.44 0.04 0.00 -1.10 0.00 0.00 60.65 61.03 1fa3 s ILE 5 Cb 0.01 -4.01 -0.03 0.00 -1.06 0.00 0.00 42.46 37.36 1fa3 s ILE 5 CO -0.09 0.50 0.29 0.27 -0.10 0.00 0.00 174.94 175.81 1fa3 s ILE 6 N -0.84 5.14 -0.08 2.92 -4.36 0.34 -4.93 121.20 119.39 1fa3 s ILE 6 Ca 0.33 -0.91 -0.30 0.00 -0.26 0.00 0.00 60.65 59.51 1fa3 s ILE 6 Cb -0.21 -3.71 -0.02 0.00 1.25 0.00 0.00 42.46 39.77 1fa3 s ILE 6 CO 0.22 -0.21 1.11 -1.81 0.24 0.00 0.00 174.94 174.49 1fa3 s ASP 7 N -3.56 7.14 0.27 4.36 1.11 -1.26 -4.77 116.67 119.96 1fa3 s ASP 7 Ca 0.34 1.69 -0.30 0.00 0.18 0.00 0.00 52.55 54.46 1fa3 s ASP 7 Cb -0.10 -2.56 -0.10 0.00 1.07 0.00 0.00 42.92 41.23 1fa3 s ASP 7 CO 0.28 -0.52 1.42 0.27 1.18 0.00 0.00 175.17 177.80 1fa3 s ILE 8 N 2.10 2.61 -3.72 0.77 -4.36 -1.26 -4.59 121.20 112.75 1fa3 s ILE 8 Ca 0.52 0.53 0.00 0.00 -0.26 0.00 0.00 60.65 61.45 1fa3 s ILE 8 Cb -0.22 -3.34 0.00 0.00 1.25 0.00 0.00 42.46 40.15 1fa3 s ILE 8 CO 0.20 0.10 0.00 0.61 0.24 0.00 0.00 174.94 176.09 1fa3 n GLY 9 N 1.81 -1.92 0.21 6.27 0.00 -1.26 -4.99 105.19 105.31 1fa3 n GLY 9 Ca 0.05 -1.19 -0.01 0.00 0.00 0.00 0.00 46.02 44.87 1fa3 n GLY 9 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1fa3 h PRO 10 N 0.00 0.29 -0.08 1.61 0.13 -1.98 0.15 132.00 132.11 1fa3 h PRO 10 Ca 0.00 -0.02 0.04 0.00 -0.87 0.00 0.00 66.00 65.15 1fa3 h PRO 10 Cb 0.00 -0.06 -0.06 0.00 0.13 0.00 0.00 31.00 31.01 1fa3 h PRO 10 CO 0.00 0.19 -0.31 0.35 -0.23 0.00 0.00 178.00 178.00 1fa3 h PHE 11 N 0.30 -0.86 -0.44 1.56 3.04 -1.96 0.16 116.94 118.73 1fa3 h PHE 11 Ca 0.28 0.03 -0.08 0.00 3.98 0.00 0.00 57.97 62.18 1fa3 h PHE 11 Cb 0.37 0.39 -0.01 0.00 2.56 0.00 0.00 35.95 39.26 1fa3 h PHE 11 CO -0.21 -0.40 -0.04 1.15 -2.02 0.00 0.00 178.31 176.79 1fa3 h THR 12 N -0.42 1.27 -0.26 4.41 2.02 -1.54 -1.33 112.91 117.06 1fa3 h THR 12 Ca 0.08 -1.12 0.04 0.00 0.77 0.00 0.00 66.41 66.18 1fa3 h THR 12 Cb 0.54 1.10 -0.03 0.00 -1.74 0.00 0.00 68.15 68.02 1fa3 h THR 12 CO -0.32 0.38 0.05 1.56 0.37 0.00 0.00 175.52 177.57 1fa3 h GLN 13 N 0.65 0.15 -0.47 6.66 4.20 -0.58 0.32 115.11 126.04 1fa3 h GLN 13 Ca 0.12 -0.01 0.08 0.00 0.06 0.00 0.00 58.65 58.90 1fa3 h GLN 13 Cb 0.56 -0.03 -0.06 0.00 0.30 0.00 0.00 27.48 28.24 1fa3 h GLN 13 CO 0.03 0.10 0.09 -0.97 -0.67 0.00 0.00 178.83 177.41 1fa3 h ASN 14 N 0.16 0.00 -0.62 1.46 -0.73 -0.20 0.15 115.58 115.80 1fa3 h ASN 14 Ca 0.12 0.08 -0.07 0.00 1.87 0.00 0.00 56.30 58.30 1fa3 h ASN 14 Cb 0.12 0.11 -0.02 0.00 0.27 0.00 0.00 38.32 38.80 1fa3 h ASN 14 CO -0.16 0.03 0.11 -0.07 -0.37 0.00 0.00 177.43 176.98 1fa3 h LEU 15 N 0.23 0.97 -0.28 0.34 3.38 -0.86 0.12 115.31 119.21 1fa3 h LEU 15 Ca 0.23 -0.25 0.07 0.00 0.09 0.00 0.00 57.88 58.01 1fa3 h LEU 15 Cb 0.30 -0.26 -0.07 0.00 0.09 0.00 0.00 40.66 40.72 1fa3 h LEU 15 CO -0.30 0.98 -0.17 1.23 0.09 0.00 0.00 178.44 180.27 1fa3 h GLY 16 N 0.92 0.04 0.14 0.83 0.00 -0.22 0.13 103.07 104.91 1fa3 h GLY 16 Ca 0.19 0.21 0.05 0.00 0.00 0.00 0.00 47.33 47.78 1fa3 h GLY 16 CO 0.01 -0.17 -0.33 1.70 0.00 0.00 0.00 176.54 177.75 1fa3 h LYS 17 N -0.14 -0.39 -0.57 4.80 3.11 -0.28 -0.88 116.57 122.22 1fa3 h LYS 17 Ca 0.15 0.03 0.11 0.00 -2.81 0.00 0.00 60.65 58.13 1fa3 h LYS 17 Cb 0.37 0.09 -0.09 0.00 -1.00 0.00 0.00 32.23 31.60 1fa3 h LYS 17 CO -0.37 -0.26 0.06 0.35 -2.81 0.00 0.00 179.45 176.42 1fa3 h PHE 18 N -0.41 0.08 -0.17 1.91 3.57 -0.27 0.32 116.94 121.98 1fa3 h PHE 18 Ca 0.09 0.04 0.04 0.00 3.53 0.00 0.00 57.97 61.67 1fa3 h PHE 18 Cb 0.56 0.05 -0.04 0.00 2.79 0.00 0.00 35.95 39.31 1fa3 h PHE 18 CO -0.42 -0.09 -0.10 0.00 -2.23 0.00 0.00 178.31 175.48 1fa3 h ALA 19 N 1.49 0.04 -0.70 2.41 0.00 0.17 0.15 119.26 122.83 1fa3 h ALA 19 Ca 0.30 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.22 1fa3 h ALA 19 Cb 0.46 0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.44 1fa3 h ALA 19 CO -0.43 -0.53 0.23 0.28 0.00 0.00 0.00 179.25 178.79 1fa3 h VAL 20 N -0.09 1.25 -0.20 0.00 2.07 -0.37 0.23 116.25 119.15 1fa3 h VAL 20 Ca 0.10 -0.87 0.01 0.00 0.82 0.00 0.00 66.70 66.76 1fa3 h VAL 20 Cb 0.23 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 1fa3 h VAL 20 CO -0.22 0.34 0.11 -0.78 0.02 0.00 0.00 177.57 177.03 1fa3 h ASP 21 N 1.02 0.17 -0.06 0.57 3.58 0.50 0.26 116.42 122.46 1fa3 h ASP 21 Ca 0.23 0.00 -0.00 0.00 0.42 0.00 0.00 57.03 57.68 1fa3 h ASP 21 Cb 0.29 -0.03 -0.00 0.00 1.72 0.00 0.00 39.33 41.30 1fa3 h ASP 21 CO -0.01 0.13 0.03 -0.08 -2.88 0.00 0.00 179.24 176.42 1fa3 h GLU 22 N 0.22 0.09 -0.51 0.28 4.57 -0.61 0.19 114.58 118.81 1fa3 h GLU 22 Ca 0.08 -0.02 0.07 0.00 -1.18 0.00 0.00 59.36 58.32 1fa3 h GLU 22 Cb 0.00 -0.02 -0.06 0.00 -0.16 0.00 0.00 28.75 28.52 1fa3 h GLU 22 CO -0.04 0.22 0.17 1.49 -1.18 0.00 0.00 179.01 179.66 1fa3 h GLU 23 N -0.05 0.33 -0.40 1.92 4.22 -0.64 -0.10 114.58 119.85 1fa3 h GLU 23 Ca 0.02 -0.02 -0.03 0.00 0.08 0.00 0.00 59.36 59.42 1fa3 h GLU 23 Cb 0.16 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.32 1fa3 h GLU 23 CO -0.00 0.22 0.15 -0.91 -2.18 0.00 0.00 179.01 176.29 1fa3 h ASN 24 N 0.34 0.56 -0.52 1.04 4.21 -0.30 0.26 115.58 121.16 1fa3 h ASN 24 Ca 0.25 -0.18 0.06 0.00 1.21 0.00 0.00 56.30 57.64 1fa3 h ASN 24 Cb 0.29 -0.15 -0.05 0.00 -1.12 0.00 0.00 38.32 37.29 1fa3 h ASN 24 CO -0.27 0.59 0.23 0.50 -1.29 0.00 0.00 177.43 177.19 1fa3 h LYS 25 N 0.50 0.43 -0.11 0.81 3.64 0.19 -2.45 116.57 119.58 1fa3 h LYS 25 Ca 0.13 -0.03 -0.04 0.00 -1.27 0.00 0.00 60.65 59.45 1fa3 h LYS 25 Cb 0.21 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 31.93 1fa3 h LYS 25 CO -0.01 0.28 -0.07 0.82 -2.27 0.00 0.00 179.45 178.20 1fa3 h ILE 26 N 0.44 1.33 0.00 2.00 2.04 -0.85 -3.48 117.51 118.99 1fa3 h ILE 26 Ca 0.24 -1.15 0.00 0.00 1.00 0.00 0.00 64.86 64.96 1fa3 h ILE 26 Cb 0.21 1.86 0.00 0.00 -0.74 0.00 0.00 36.82 38.16 1fa3 h ILE 26 CO -0.21 0.33 0.00 0.61 0.00 0.00 0.00 178.15 178.88 1fa3 n GLY 27 N 0.08 0.78 0.28 5.37 0.00 0.88 -4.98 105.19 107.60 1fa3 n GLY 27 Ca -0.07 -0.22 0.06 0.00 0.00 0.00 0.00 46.02 45.80 1fa3 n GLY 27 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1fa3 h GLN 28 N 1.43 0.40 -0.74 1.61 1.08 -1.87 0.29 115.11 117.31 1fa3 h GLN 28 Ca 0.00 -0.02 -0.51 0.00 -1.45 0.00 0.00 58.65 56.66 1fa3 h GLN 28 Cb 0.00 -0.09 -0.33 0.00 -0.05 0.00 0.00 27.48 27.01 1fa3 h GLN 28 CO 0.00 0.26 -0.23 0.66 -0.95 0.00 0.00 178.83 178.58 1fa3 n TYR 29 N -5.03 2.55 -4.85 2.96 4.02 -1.26 -5.08 117.16 110.47 1fa3 n TYR 29 Ca 0.15 -2.32 0.00 0.00 -0.01 0.00 0.00 57.90 55.71 1fa3 n TYR 29 Cb 0.44 -0.67 0.00 0.00 -0.02 0.00 0.00 39.34 39.09 1fa3 n TYR 29 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1fa3 n GLY 30 N -0.85 2.73 3.27 2.72 0.00 0.09 -4.49 105.19 108.66 1fa3 n GLY 30 Ca 0.47 -0.39 -0.36 0.00 0.00 0.00 0.00 46.02 45.74 1fa3 n GLY 30 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fa3 s ARG 31 N 0.00 2.95 0.11 1.61 0.52 -1.26 -4.25 118.95 118.64 1fa3 s ARG 31 Ca 0.00 -0.92 0.03 0.00 -0.52 0.00 0.00 55.73 54.32 1fa3 s ARG 31 Cb 0.00 -3.18 -0.04 0.00 0.52 0.00 0.00 34.95 32.25 1fa3 s ARG 31 CO 0.00 -0.42 0.16 -0.51 0.02 0.00 0.00 175.30 174.55 1fa3 s LEU 32 N 1.41 4.03 -0.61 2.53 1.02 -1.26 -5.08 118.68 120.72 1fa3 s LEU 32 Ca 0.01 0.05 -0.20 0.00 0.02 0.00 0.00 54.13 54.02 1fa3 s LEU 32 Cb -0.17 -2.65 0.09 0.00 0.02 0.00 0.00 46.19 43.48 1fa3 s LEU 32 CO -0.01 0.12 0.78 -0.89 0.02 0.00 0.00 176.35 176.37 1fa3 s THR 33 N -1.58 4.68 0.11 5.49 2.01 -1.26 -4.90 115.64 120.19 1fa3 s THR 33 Ca 0.32 -0.81 -0.36 0.00 0.31 0.00 0.00 61.69 61.15 1fa3 s THR 33 Cb -0.12 -4.54 -0.16 0.00 0.01 0.00 0.00 72.50 67.69 1fa3 s THR 33 CO 0.25 -1.22 1.36 0.33 -0.69 0.00 0.00 174.62 174.65 1fa3 n PHE 34 N 6.72 1.63 -0.05 4.92 7.35 -1.26 -0.33 117.46 136.43 1fa3 n PHE 34 Ca -0.08 0.58 -0.05 0.00 -0.76 0.00 0.00 57.45 57.14 1fa3 n PHE 34 Cb 0.43 -2.36 -0.02 0.00 0.35 0.00 0.00 39.48 37.88 1fa3 n PHE 34 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 1fa3 n ASN 35 N 2.60 1.20 -0.67 -2.13 5.03 0.35 -4.83 115.26 116.80 1fa3 n ASN 35 Ca 0.18 0.20 0.00 0.00 0.87 0.00 0.00 54.58 55.83 1fa3 n ASN 35 Cb 0.22 -0.62 0.00 0.00 -1.02 0.00 0.00 39.78 38.36 1fa3 n ASN 35 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72 1fa3 n LYS 36 N -3.70 0.00 -4.56 3.52 2.85 -0.76 -5.02 118.16 110.48 1fa3 n LYS 36 Ca -0.08 0.00 -0.24 0.00 -1.05 0.00 0.00 58.31 56.94 1fa3 n LYS 36 Cb 0.31 0.00 -0.14 0.00 -0.65 0.00 0.00 35.03 34.55 1fa3 n LYS 36 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 1fa3 s VAL 37 N -2.42 1.47 0.19 0.58 1.01 -1.26 -0.20 120.40 119.76 1fa3 s VAL 37 Ca 0.00 -1.10 0.02 0.00 0.00 0.00 0.00 61.98 60.90 1fa3 s VAL 37 Cb 0.00 -1.28 -0.05 0.00 0.00 0.00 0.00 36.38 35.05 1fa3 s VAL 37 CO 0.00 0.15 0.01 0.27 0.00 0.00 0.00 175.10 175.54 1fa3 s ILE 38 N -0.79 0.73 0.64 2.22 -5.25 -0.25 -4.92 121.20 113.58 1fa3 s ILE 38 Ca 0.06 -1.99 -0.18 0.00 -0.99 0.00 0.00 60.65 57.55 1fa3 s ILE 38 Cb -0.08 -2.23 -0.01 0.00 2.95 0.00 0.00 42.46 43.08 1fa3 s ILE 38 CO 0.01 -0.38 1.22 0.00 -1.79 0.00 0.00 174.94 174.00 1fa3 s ARG 39 N -3.92 2.70 0.51 0.37 1.70 -1.26 -3.58 118.95 115.47 1fa3 s ARG 39 Ca 0.27 1.83 -0.19 0.00 -0.47 0.00 0.00 55.73 57.17 1fa3 s ARG 39 Cb 0.06 -1.89 -0.07 0.00 -0.57 0.00 0.00 34.95 32.48 1fa3 s ARG 39 CO 0.06 -1.42 1.04 -1.25 -1.08 0.00 0.00 175.30 172.65 1fa3 s PRO 40 N -3.51 3.69 -0.32 3.89 0.04 -1.26 -4.86 135.00 132.67 1fa3 s PRO 40 Ca 0.77 1.30 -0.02 0.00 0.04 0.00 0.00 61.00 63.09 1fa3 s PRO 40 Cb -0.31 -2.08 0.12 0.00 0.04 0.00 0.00 34.50 32.27 1fa3 s PRO 40 CO 0.37 -0.52 0.17 0.00 0.04 0.00 0.00 177.00 177.07 1fa3 s MET 42 N 1.56 2.68 0.10 0.00 -1.94 0.43 -0.50 119.30 121.63 1fa3 s MET 42 Ca 0.14 -1.10 0.04 0.00 -1.71 0.00 0.00 55.69 53.06 1fa3 s MET 42 Cb -0.20 -2.45 -0.04 0.00 2.01 0.00 0.00 34.83 34.15 1fa3 s MET 42 CO -0.17 0.42 -0.11 -1.59 -0.01 0.00 0.00 175.02 173.56 1fa3 s LYS 43 N -3.46 0.88 0.09 2.03 -2.85 0.14 -0.45 119.74 116.11 1fa3 s LYS 43 Ca 0.31 -1.14 0.05 0.00 -1.00 0.00 0.00 55.97 54.19 1fa3 s LYS 43 Cb -0.08 -0.65 -0.03 0.00 -2.06 0.00 0.00 37.83 35.01 1fa3 s LYS 43 CO 0.22 0.11 -0.14 0.21 0.10 0.00 0.00 175.35 175.85 1fa3 s LYS 44 N -2.61 0.91 -0.15 1.78 2.20 0.35 -2.06 119.74 120.15 1fa3 s LYS 44 Ca 0.05 -1.08 -0.10 0.00 -0.36 0.00 0.00 55.97 54.48 1fa3 s LYS 44 Cb -0.04 -0.87 -0.05 0.00 -1.51 0.00 0.00 37.83 35.36 1fa3 s LYS 44 CO 0.01 0.18 0.19 0.99 -0.36 0.00 0.00 175.35 176.36 1fa3 s THR 45 N -1.63 5.39 -0.18 3.43 2.01 -1.26 -0.61 115.64 122.79 1fa3 s THR 45 Ca 0.03 0.31 -0.05 0.00 0.31 0.00 0.00 61.69 62.29 1fa3 s THR 45 Cb -0.08 -3.50 -0.03 0.00 0.01 0.00 0.00 72.50 68.90 1fa3 s THR 45 CO 0.02 0.49 -0.00 -0.63 -0.69 0.00 0.00 174.62 173.82 1fa3 s ILE 46 N -0.12 4.13 0.30 1.82 1.09 0.60 -4.91 121.20 124.11 1fa3 s ILE 46 Ca 0.13 -0.27 -0.03 0.00 -1.10 0.00 0.00 60.65 59.38 1fa3 s ILE 46 Cb -0.12 -2.84 -0.01 0.00 -1.06 0.00 0.00 42.46 38.43 1fa3 s ILE 46 CO 0.02 0.46 0.40 -0.72 -0.10 0.00 0.00 174.94 175.01 1fa3 s TYR 47 N 0.58 1.02 0.09 3.97 1.13 -1.26 -0.95 117.35 121.93 1fa3 s TYR 47 Ca -0.01 -1.24 0.00 0.00 -1.41 0.00 0.00 57.07 54.41 1fa3 s TYR 47 Cb -0.14 -0.17 0.00 0.00 -1.10 0.00 0.00 41.96 40.55 1fa3 s TYR 47 CO 0.02 -1.01 0.00 -1.91 -2.51 0.00 0.00 175.55 170.14 1fa3 n GLU 48 N -0.49 -0.70 0.04 -3.49 2.13 0.68 -4.88 120.64 113.93 1fa3 n GLU 48 Ca 0.01 0.53 0.00 0.00 0.66 0.00 0.00 57.16 58.37 1fa3 n GLU 48 Cb 0.62 -0.64 0.00 0.00 0.27 0.00 0.00 31.44 31.70 1fa3 n GLU 48 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1fa3 n ASN 49 N -1.40 -0.67 -4.57 4.31 5.15 -1.26 -4.80 115.26 112.03 1fa3 n ASN 49 Ca 0.00 0.21 -0.29 0.00 -0.60 0.00 0.00 54.58 53.90 1fa3 n ASN 49 Cb 0.05 0.87 0.13 0.00 -0.53 0.00 0.00 39.78 40.30 1fa3 n ASN 49 CO 0.00 0.00 0.00 -1.83 1.40 0.00 0.00 177.26 176.83 1fa3 s GLU 50 N -1.29 1.40 0.25 1.20 -1.05 -1.26 -4.98 118.70 112.98 1fa3 s GLU 50 Ca 0.00 -0.15 -0.03 0.00 -0.15 0.00 0.00 54.97 54.64 1fa3 s GLU 50 Cb 0.00 -1.92 0.46 0.00 -0.44 0.00 0.00 34.13 32.23 1fa3 s GLU 50 CO 0.00 -1.93 1.76 0.78 0.95 0.00 0.00 175.26 176.82 1fa3 h GLY 51 N -1.28 1.25 -6.59 -3.83 0.00 -2.04 -2.88 103.07 87.70 1fa3 h GLY 51 Ca -0.45 -0.23 -0.66 0.00 0.00 0.00 0.00 47.33 45.99 1fa3 h GLY 51 CO 0.53 -0.01 2.57 0.33 0.00 0.00 0.00 176.54 179.97 1fa3 n PHE 52 N -4.88 3.24 -1.58 5.60 -0.00 -1.26 -4.94 117.46 113.63 1fa3 n PHE 52 Ca 0.15 -2.52 -0.59 0.00 -0.00 0.00 0.00 57.45 54.49 1fa3 n PHE 52 Cb 0.38 -2.36 -0.08 0.00 -0.00 0.00 0.00 39.48 37.42 1fa3 n PHE 52 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30 1fa3 n ARG 53 N 6.94 0.33 -3.76 -4.13 1.74 -1.09 -4.83 116.66 111.86 1fa3 n ARG 53 Ca 0.50 0.12 -0.13 0.00 -0.77 0.00 0.00 57.85 57.57 1fa3 n ARG 53 Cb 0.41 -1.66 -0.08 0.00 -1.02 0.00 0.00 32.46 30.10 1fa3 n ARG 53 CO 0.00 0.00 0.00 -1.83 -1.52 0.00 0.00 177.63 174.28 1fa3 s GLU 54 N 0.92 0.68 0.31 5.56 -1.05 -1.26 -4.79 118.70 119.06 1fa3 s GLU 54 Ca 0.93 -0.25 -0.29 0.00 -0.15 0.00 0.00 54.97 55.20 1fa3 s GLU 54 Cb -1.23 0.30 -0.11 0.00 -0.44 0.00 0.00 34.13 32.65 1fa3 s GLU 54 CO 0.60 -0.19 1.51 0.42 0.95 0.00 0.00 175.26 178.55 1fa3 s ILE 55 N -1.53 2.25 0.00 1.83 1.01 -1.26 -0.23 121.20 123.27 1fa3 s ILE 55 Ca -0.12 0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.75 1fa3 s ILE 55 Cb -0.05 -3.14 0.00 0.00 0.01 0.00 0.00 42.46 39.28 1fa3 s ILE 55 CO 0.03 0.04 0.00 0.29 0.00 0.00 0.00 174.94 175.30 1fa3 n LYS 56 N 1.67 1.28 -0.75 2.79 5.02 -0.40 -4.89 118.16 122.87 1fa3 n LYS 56 Ca 0.05 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.34 1fa3 n LYS 56 Cb 0.39 -0.80 0.00 0.00 -0.02 0.00 0.00 35.03 34.60 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1fa3 n GLY 57 N 2.34 1.17 3.19 0.72 0.00 -0.12 -0.45 105.19 112.03 1fa3 n GLY 57 Ca 0.00 -0.74 -0.08 0.00 0.00 0.00 0.00 46.02 45.20 1fa3 n GLY 57 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fa3 s TYR 58 N -3.11 0.29 0.03 1.61 1.51 0.25 -0.29 117.35 117.64 1fa3 s TYR 58 Ca 0.00 -0.75 0.06 0.00 -1.01 0.00 0.00 57.07 55.38 1fa3 s TYR 58 Cb 0.00 -0.16 -0.02 0.00 -0.11 0.00 0.00 41.96 41.67 1fa3 s TYR 58 CO 0.00 -0.52 -0.18 -1.21 -1.11 0.00 0.00 175.55 172.53 1fa3 s GLU 59 N -3.89 1.28 -0.09 -0.62 8.01 0.22 -0.40 118.70 123.20 1fa3 s GLU 59 Ca 0.07 -0.83 0.01 0.00 0.01 0.00 0.00 54.97 54.23 1fa3 s GLU 59 Cb 0.06 -1.33 0.02 0.00 -4.31 0.00 0.00 34.13 28.56 1fa3 s GLU 59 CO -0.09 0.34 -0.09 0.71 0.01 0.00 0.00 175.26 176.15 1fa3 s TYR 60 N -0.73 1.37 -0.24 1.61 1.51 0.24 -0.50 117.35 120.62 1fa3 s TYR 60 Ca 0.06 -0.60 -0.03 0.00 -1.01 0.00 0.00 57.07 55.49 1fa3 s TYR 60 Cb -0.08 -1.11 0.01 0.00 -0.11 0.00 0.00 41.96 40.67 1fa3 s TYR 60 CO 0.01 -0.40 -0.05 -1.14 -1.11 0.00 0.00 175.55 172.86 1fa3 s GLN 61 N 1.30 3.12 0.03 -0.62 -0.44 0.40 -0.45 119.66 123.01 1fa3 s GLN 61 Ca -0.03 -0.79 -0.17 0.00 -2.50 0.00 0.00 55.36 51.87 1fa3 s GLN 61 Cb -0.14 -3.01 0.03 0.00 -1.64 0.00 0.00 33.01 28.26 1fa3 s GLN 61 CO -0.03 -0.30 0.38 -0.48 0.50 0.00 0.00 175.29 175.36 1fa3 s LEU 62 N 1.41 0.53 -0.51 3.68 0.05 -0.20 -0.43 118.68 123.22 1fa3 s LEU 62 Ca 0.03 -0.01 -0.18 0.00 0.05 0.00 0.00 54.13 54.02 1fa3 s LEU 62 Cb -0.15 1.62 0.07 0.00 -2.05 0.00 0.00 46.19 45.67 1fa3 s LEU 62 CO -0.04 -0.62 0.57 -0.31 -0.55 0.00 0.00 176.35 175.39 1fa3 s TYR 63 N -2.30 3.10 -0.05 3.48 1.51 -1.17 -0.64 117.35 121.29 1fa3 s TYR 63 Ca -0.06 -0.72 -0.24 0.00 -1.01 0.00 0.00 57.07 55.04 1fa3 s TYR 63 Cb -0.01 -3.50 -0.04 0.00 -0.11 0.00 0.00 41.96 38.30 1fa3 s TYR 63 CO -0.01 -1.00 0.71 0.08 -1.11 0.00 0.00 175.55 174.22 1fa3 s VAL 64 N 2.32 5.01 -0.28 0.71 1.01 0.89 -1.09 120.40 128.97 1fa3 s VAL 64 Ca 0.11 1.46 -0.11 0.00 0.00 0.00 0.00 61.98 63.44 1fa3 s VAL 64 Cb -0.22 -4.05 -0.05 0.00 0.00 0.00 0.00 36.38 32.07 1fa3 s VAL 64 CO 0.09 0.27 0.21 -0.47 0.00 0.00 0.00 175.10 175.20 1fa3 s TYR 65 N 0.66 3.22 -0.07 5.22 6.14 0.72 -0.50 117.35 132.75 1fa3 s TYR 65 Ca 0.38 0.15 -0.03 0.00 0.64 0.00 0.00 57.07 58.21 1fa3 s TYR 65 Cb -0.18 -2.40 0.04 0.00 0.42 0.00 0.00 41.96 39.84 1fa3 s TYR 65 CO 0.19 -0.16 0.15 0.00 0.64 0.00 0.00 175.55 176.37 1fa3 s ALA 66 N 1.77 -0.29 -1.51 3.97 0.00 0.07 -0.50 121.76 125.28 1fa3 s ALA 66 Ca 0.08 0.67 -0.13 0.00 0.00 0.00 0.00 51.96 52.58 1fa3 s ALA 66 Cb -0.16 -0.44 0.08 0.00 0.00 0.00 0.00 23.12 22.60 1fa3 s ALA 66 CO 0.11 -0.15 0.92 0.45 0.00 0.00 0.00 175.76 177.09 1fa3 n SER 67 N 4.08 -4.86 -3.82 0.00 2.88 0.55 -0.47 113.62 111.98 1fa3 n SER 67 Ca -0.25 -0.70 -0.30 0.00 -1.33 0.00 0.00 58.87 56.29 1fa3 n SER 67 Cb 0.52 -3.89 -0.03 0.00 -0.75 0.00 0.00 64.21 60.07 1fa3 n SER 67 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1fa3 n ASP 68 N -2.76 -3.01 -4.18 -3.46 2.03 -1.26 -4.98 116.55 98.93 1fa3 n ASP 68 Ca 0.03 -0.69 -0.26 0.00 0.52 0.00 0.00 54.79 54.39 1fa3 n ASP 68 Cb 0.53 -2.51 -0.16 0.00 -0.72 0.00 0.00 41.12 38.26 1fa3 n ASP 68 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1fa3 s LYS 69 N -6.48 1.57 -0.21 -0.67 -0.14 0.37 -5.13 119.74 109.05 1fa3 s LYS 69 Ca 0.57 -0.66 -0.12 0.00 -1.36 0.00 0.00 55.97 54.41 1fa3 s LYS 69 Cb -0.32 -1.48 -0.05 0.00 -1.68 0.00 0.00 37.83 34.30 1fa3 s LYS 69 CO 0.71 0.37 0.21 -1.17 -0.76 0.00 0.00 175.35 174.70 1fa3 s LEU 70 N -0.34 4.16 -0.01 3.17 2.96 -1.26 -0.75 118.68 126.61 1fa3 s LEU 70 Ca 0.05 0.26 0.06 0.00 -0.22 0.00 0.00 54.13 54.28 1fa3 s LEU 70 Cb -0.08 -2.21 -0.02 0.00 0.50 0.00 0.00 46.19 44.39 1fa3 s LEU 70 CO -0.00 0.07 -0.20 -0.36 -1.32 0.00 0.00 176.35 174.54 1fa3 s PHE 71 N 0.86 1.76 -0.19 5.38 0.40 0.35 -0.59 117.98 125.95 1fa3 s PHE 71 Ca 0.11 -0.34 -0.21 0.00 -0.60 0.00 0.00 56.93 55.89 1fa3 s PHE 71 Cb -0.13 -1.13 -0.02 0.00 0.51 0.00 0.00 43.02 42.25 1fa3 s PHE 71 CO 0.03 -0.02 0.64 0.50 0.70 0.00 0.00 175.22 177.08 1fa3 s ARG 72 N -0.52 4.22 0.08 0.44 3.00 0.56 -0.07 118.95 126.66 1fa3 s ARG 72 Ca 0.08 0.65 0.09 0.00 -1.00 0.00 0.00 55.73 55.54 1fa3 s ARG 72 Cb -0.08 -3.57 -0.03 0.00 0.00 0.00 0.00 34.95 31.26 1fa3 s ARG 72 CO -0.01 -0.24 -0.23 0.00 0.00 0.00 0.00 175.30 174.83 1fa3 s ALA 73 N 1.90 2.45 -0.13 6.12 0.00 0.19 -0.48 121.76 131.82 1fa3 s ALA 73 Ca 0.29 -1.31 0.02 0.00 0.00 0.00 0.00 51.96 50.97 1fa3 s ALA 73 Cb -0.16 -0.56 0.01 0.00 0.00 0.00 0.00 23.12 22.42 1fa3 s ALA 73 CO 0.11 0.56 -0.18 0.34 0.00 0.00 0.00 175.76 176.58 1fa3 s ASP 74 N -1.64 2.80 0.11 0.00 -1.08 0.14 -1.03 116.67 115.96 1fa3 s ASP 74 Ca 0.14 -0.52 0.07 0.00 -0.52 0.00 0.00 52.55 51.72 1fa3 s ASP 74 Cb -0.10 -1.28 -0.04 0.00 -1.46 0.00 0.00 42.92 40.04 1fa3 s ASP 74 CO 0.05 0.04 -0.08 -0.63 0.52 0.00 0.00 175.17 175.07 1fa3 s ILE 75 N 0.97 3.46 0.11 4.11 -1.09 0.41 -0.16 121.20 129.01 1fa3 s ILE 75 Ca -0.05 -1.25 0.10 0.00 -2.23 0.00 0.00 60.65 57.22 1fa3 s ILE 75 Cb -0.15 -2.63 -0.04 0.00 -1.58 0.00 0.00 42.46 38.07 1fa3 s ILE 75 CO -0.03 0.10 -0.26 -0.44 -1.23 0.00 0.00 174.94 173.08 1fa3 s SER 76 N -2.26 3.16 -0.11 3.58 0.01 0.48 -0.59 113.70 117.97 1fa3 s SER 76 Ca 0.22 -0.71 0.03 0.00 1.31 0.00 0.00 55.95 56.80 1fa3 s SER 76 Cb -0.11 -0.22 0.01 0.00 0.21 0.00 0.00 66.02 65.91 1fa3 s SER 76 CO 0.15 0.18 -0.20 -0.70 0.41 0.00 0.00 173.24 173.07 1fa3 s GLU 77 N -1.88 2.69 -0.28 12.44 2.12 0.46 -0.80 118.70 133.45 1fa3 s GLU 77 Ca 0.12 -0.74 -0.10 0.00 0.36 0.00 0.00 54.97 54.62 1fa3 s GLU 77 Cb -0.10 -2.14 -0.04 0.00 0.26 0.00 0.00 34.13 32.11 1fa3 s GLU 77 CO 0.05 0.04 0.14 0.34 -0.54 0.00 0.00 175.26 175.29 1fa3 s ASP 78 N 0.69 5.64 0.53 -1.70 -1.08 -0.06 -0.59 116.67 120.10 1fa3 s ASP 78 Ca -0.12 -0.17 0.30 0.00 -0.52 0.00 0.00 52.55 52.05 1fa3 s ASP 78 Cb -0.16 -2.03 1.47 0.00 -1.46 0.00 0.00 42.92 40.73 1fa3 s ASP 78 CO 0.02 -0.07 2.05 0.22 0.52 0.00 0.00 175.17 177.91 1fa3 h TYR 79 N 8.33 0.00 0.46 -5.34 3.20 -1.05 0.25 116.97 122.81 1fa3 h TYR 79 Ca -0.36 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 61.49 1fa3 h TYR 79 Cb 1.18 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.45 1fa3 h TYR 79 CO 0.71 0.10 -0.22 0.87 -1.64 0.00 0.00 178.16 177.98 1fa3 h LYS 80 N 0.00 -0.59 0.00 1.82 1.57 -1.95 -2.99 116.57 114.43 1fa3 h LYS 80 Ca -0.00 0.04 -0.14 0.00 -1.87 0.00 0.00 60.65 58.68 1fa3 h LYS 80 Cb 0.40 0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.82 1fa3 h LYS 80 CO 0.01 -0.31 -0.68 1.79 -0.57 0.00 0.00 179.45 179.69 1fa3 h THR 81 N -0.81 1.17 -0.23 -0.16 1.35 -1.95 -3.47 112.91 108.82 1fa3 h THR 81 Ca -0.06 -2.64 -0.10 0.00 -0.55 0.00 0.00 66.41 63.06 1fa3 h THR 81 Cb 0.56 2.57 -0.04 0.00 -1.73 0.00 0.00 68.15 69.51 1fa3 h THR 81 CO 0.10 0.67 -0.09 -1.14 -0.25 0.00 0.00 175.52 174.81 1fa3 n ARG 82 N -3.28 -1.04 -2.50 4.72 0.63 0.86 -5.02 116.66 111.03 1fa3 n ARG 82 Ca 0.01 0.55 -0.31 0.00 -0.92 0.00 0.00 57.85 57.17 1fa3 n ARG 82 Cb 0.80 -4.48 -0.03 0.00 0.45 0.00 0.00 32.46 29.21 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 1fa3 s GLY 83 N -2.35 1.99 0.44 5.14 0.00 -1.15 -4.80 107.32 106.59 1fa3 s GLY 83 Ca 0.00 0.03 0.06 0.00 0.00 0.00 0.00 44.72 44.81 1fa3 s GLY 83 CO 0.00 0.28 0.15 0.50 0.00 0.00 0.00 173.10 174.02 1fa3 s ARG 84 N -4.10 2.17 0.11 2.90 0.52 -1.26 -0.88 118.95 118.40 1fa3 s ARG 84 Ca 0.56 -1.99 -0.24 0.00 -0.52 0.00 0.00 55.73 53.54 1fa3 s ARG 84 Cb -0.10 -1.87 0.07 0.00 0.52 0.00 0.00 34.95 33.57 1fa3 s ARG 84 CO 0.33 -0.18 0.60 -1.59 0.02 0.00 0.00 175.30 174.47 1fa3 s LYS 85 N -3.90 1.20 -0.23 3.54 0.00 0.02 -4.97 119.74 115.40 1fa3 s LYS 85 Ca 0.35 -0.32 -0.29 0.00 0.00 0.00 0.00 55.97 55.71 1fa3 s LYS 85 Cb 0.04 0.55 0.00 0.00 0.00 0.00 0.00 37.83 38.43 1fa3 s LYS 85 CO 0.19 -0.49 1.12 -1.17 0.00 0.00 0.00 175.35 175.00 1fa3 s LEU 86 N -2.37 4.08 -0.11 2.77 2.96 -1.26 -0.39 118.68 124.36 1fa3 s LEU 86 Ca -0.02 1.41 -0.03 0.00 -0.22 0.00 0.00 54.13 55.27 1fa3 s LEU 86 Cb -0.01 -3.54 -0.01 0.00 0.50 0.00 0.00 46.19 43.13 1fa3 s LEU 86 CO -0.07 -0.75 -0.03 0.25 -1.32 0.00 0.00 176.35 174.43 1fa3 h LEU 87 N 9.70 0.00 -7.83 -0.68 5.85 -0.86 -3.47 115.31 118.02 1fa3 h LEU 87 Ca -0.22 -0.02 -0.12 0.00 0.84 0.00 0.00 57.88 58.36 1fa3 h LEU 87 Cb 1.07 0.00 -0.18 0.00 0.37 0.00 0.00 40.66 41.93 1fa3 h LEU 87 CO 0.99 0.58 -0.48 -0.13 -0.34 0.00 0.00 178.44 179.06 1fa3 s ARG 88 N -1.74 0.61 -0.27 1.25 0.52 -0.69 -4.99 118.95 113.64 1fa3 s ARG 88 Ca -0.04 -0.68 -0.02 0.00 -0.52 0.00 0.00 55.73 54.47 1fa3 s ARG 88 Cb 0.01 0.25 0.12 0.00 0.52 0.00 0.00 34.95 35.84 1fa3 s ARG 88 CO 0.07 -0.16 0.23 0.12 0.02 0.00 0.00 175.30 175.58 1fa3 s PHE 89 N -2.48 -0.21 0.00 -0.53 5.36 -1.26 -0.69 117.98 118.18 1fa3 s PHE 89 Ca -0.06 -0.28 0.07 0.00 -0.96 0.00 0.00 56.93 55.70 1fa3 s PHE 89 Cb -0.02 -0.56 -0.03 0.00 -0.34 0.00 0.00 43.02 42.08 1fa3 s PHE 89 CO -0.04 -0.82 -0.20 -0.80 -1.46 0.00 0.00 175.22 171.90 1fa3 s ASN 90 N 2.28 3.58 0.00 6.13 0.01 0.37 -4.99 114.94 122.32 1fa3 s ASN 90 Ca 0.09 -0.40 0.00 0.00 -0.71 0.00 0.00 52.86 51.84 1fa3 s ASN 90 Cb -0.15 -0.56 0.00 0.00 0.41 0.00 0.00 41.25 40.95 1fa3 s ASN 90 CO -0.29 0.30 0.00 0.61 -1.51 0.00 0.00 177.10 176.21 1fa3 n GLY 91 N 2.02 0.41 3.76 0.66 0.00 -1.26 -0.32 105.19 110.46 1fa3 n GLY 91 Ca -0.16 -1.69 -0.37 0.00 0.00 0.00 0.00 46.02 43.79 1fa3 n GLY 91 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1fa3 s PRO 92 N -2.00 3.26 -0.02 1.61 0.04 -1.26 -5.06 135.00 131.57 1fa3 s PRO 92 Ca 0.00 1.91 -0.00 0.00 0.04 0.00 0.00 61.00 62.95 1fa3 s PRO 92 Cb 0.00 -2.15 0.03 0.00 0.04 0.00 0.00 34.50 32.41 1fa3 s PRO 92 CO 0.00 -1.00 0.03 0.14 0.04 0.00 0.00 177.00 176.21 1fa3 s VAL 93 N -1.51 -0.05 0.77 -0.36 -7.23 0.24 -4.99 120.40 107.26 1fa3 s VAL 93 Ca 0.72 0.20 -0.11 0.00 -1.81 0.00 0.00 61.98 60.98 1fa3 s VAL 93 Cb -0.32 -0.07 0.05 0.00 0.56 0.00 0.00 36.38 36.60 1fa3 s VAL 93 CO 0.37 0.08 1.08 -2.16 -0.31 0.00 0.00 175.10 174.16 1fa3 s PRO 94 N 0.98 2.34 0.72 4.82 0.04 -1.26 -4.49 135.00 138.15 1fa3 s PRO 94 Ca -0.08 0.95 -0.12 0.00 0.04 0.00 0.00 61.00 61.79 1fa3 s PRO 94 Cb -0.12 -1.92 0.03 0.00 0.04 0.00 0.00 34.50 32.53 1fa3 s PRO 94 CO -0.03 -1.52 1.10 -1.25 0.04 0.00 0.00 177.00 175.34 1fa3 s PRO 95 N -5.00 2.48 0.00 0.56 0.04 -1.26 -5.11 135.00 126.71 1fa3 s PRO 95 Ca 0.60 1.26 0.10 0.00 0.04 0.00 0.00 61.00 63.01 1fa3 s PRO 95 Cb -0.16 -1.92 0.62 0.00 0.04 0.00 0.00 34.50 33.08 1fa3 s PRO 95 CO 0.55 -1.48 1.06 -0.35 0.04 0.00 0.00 177.00 176.82