#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 3.63 0.00 1.61 2.12 -1.26 -4.93 118.70 119.87 1fa3 s GLU 2 Ca 0.00 0.04 0.00 0.00 0.36 0.00 0.00 54.97 55.37 1fa3 s GLU 2 Cb 0.00 -3.21 0.00 0.00 0.26 0.00 0.00 34.13 31.18 1fa3 s GLU 2 CO 0.00 0.72 0.00 0.91 -0.54 0.00 0.00 175.26 176.35 1fa3 n TRP 3 N 2.04 0.00 -3.44 5.30 5.03 -1.26 -5.10 117.44 120.00 1fa3 n TRP 3 Ca -0.18 0.00 -0.12 0.00 3.03 0.00 0.00 57.50 60.23 1fa3 n TRP 3 Cb 0.54 -1.29 -0.02 0.00 -1.03 0.00 0.00 31.31 29.50 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 -2.39 1.19 0.55 -0.99 2.56 -1.15 -5.00 118.70 113.47 1fa3 s GLU 4 Ca 0.00 -0.36 -0.20 0.00 0.00 0.00 0.00 54.97 54.40 1fa3 s GLU 4 Cb 0.00 0.55 -0.05 0.00 2.00 0.00 0.00 34.13 36.63 1fa3 s GLU 4 CO 0.00 -0.51 1.24 0.42 -0.56 0.00 0.00 175.26 175.85 1fa3 s ILE 5 N -3.36 2.58 0.14 -3.70 -1.09 -1.26 -0.95 121.20 113.55 1fa3 s ILE 5 Ca 0.00 0.39 0.08 0.00 -2.23 0.00 0.00 60.65 58.89 1fa3 s ILE 5 Cb -0.01 -3.18 -0.04 0.00 -1.58 0.00 0.00 42.46 37.65 1fa3 s ILE 5 CO -0.10 -0.05 -0.11 0.27 -1.23 0.00 0.00 174.94 173.73 1fa3 s ILE 6 N -1.50 3.21 -0.12 2.92 -4.36 0.68 -4.85 121.20 117.18 1fa3 s ILE 6 Ca 0.73 -1.49 -0.28 0.00 -0.26 0.00 0.00 60.65 59.36 1fa3 s ILE 6 Cb -0.33 -2.54 -0.02 0.00 1.25 0.00 0.00 42.46 40.83 1fa3 s ILE 6 CO 0.37 0.01 0.92 -1.81 0.24 0.00 0.00 174.94 174.66 1fa3 s ASP 7 N -2.49 7.13 0.26 4.36 1.11 -1.26 -4.61 116.67 121.16 1fa3 s ASP 7 Ca 0.22 1.39 -0.31 0.00 0.18 0.00 0.00 52.55 54.03 1fa3 s ASP 7 Cb -0.10 -2.51 -0.12 0.00 1.07 0.00 0.00 42.92 41.27 1fa3 s ASP 7 CO 0.14 -0.38 1.66 0.27 1.18 0.00 0.00 175.17 178.03 1fa3 s ILE 8 N 1.86 2.03 -2.35 0.77 -4.36 -1.26 -4.60 121.20 113.29 1fa3 s ILE 8 Ca 0.44 0.02 0.00 0.00 -0.26 0.00 0.00 60.65 60.85 1fa3 s ILE 8 Cb -0.18 -3.01 0.00 0.00 1.25 0.00 0.00 42.46 40.52 1fa3 s ILE 8 CO 0.17 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.96 1fa3 n GLY 9 N 2.99 -1.72 0.18 6.27 0.00 -1.26 -5.00 105.19 106.66 1fa3 n GLY 9 Ca 0.12 -1.10 -0.03 0.00 0.00 0.00 0.00 46.02 45.00 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 0.08 0.16 1.61 0.13 -1.98 0.21 132.00 132.21 1fa3 h PRO 10 Ca 0.00 -0.00 0.02 0.00 -0.87 0.00 0.00 66.00 65.14 1fa3 h PRO 10 Cb 0.00 -0.02 -0.04 0.00 0.13 0.00 0.00 31.00 31.07 1fa3 h PRO 10 CO 0.00 0.05 -0.34 0.35 -0.23 0.00 0.00 178.00 177.83 1fa3 h PHE 11 N 0.08 -0.94 -0.65 1.56 3.04 -1.97 0.14 116.94 118.21 1fa3 h PHE 11 Ca 0.23 0.02 -0.07 0.00 3.98 0.00 0.00 57.97 62.12 1fa3 h PHE 11 Cb 0.34 0.39 -0.03 0.00 2.56 0.00 0.00 35.95 39.21 1fa3 h PHE 11 CO -0.32 -0.45 0.11 1.15 -2.02 0.00 0.00 178.31 176.77 1fa3 h THR 12 N -0.59 1.26 -0.35 4.41 2.02 -1.62 -0.67 112.91 117.36 1fa3 h THR 12 Ca 0.02 -1.01 0.01 0.00 0.77 0.00 0.00 66.41 66.21 1fa3 h THR 12 Cb 0.61 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.64 1fa3 h THR 12 CO -0.18 0.38 0.21 1.56 0.37 0.00 0.00 175.52 177.86 1fa3 h GLN 13 N 0.99 0.42 -0.43 6.66 4.20 -0.41 0.80 115.11 127.33 1fa3 h GLN 13 Ca 0.20 -0.03 0.04 0.00 0.06 0.00 0.00 58.65 58.93 1fa3 h GLN 13 Cb 0.42 -0.09 -0.04 0.00 0.30 0.00 0.00 27.48 28.06 1fa3 h GLN 13 CO 0.01 0.28 0.19 -0.97 -0.67 0.00 0.00 178.83 177.67 1fa3 h ASN 14 N 0.43 0.25 -0.48 1.46 -1.24 0.09 0.23 115.58 116.32 1fa3 h ASN 14 Ca 0.14 0.03 0.04 0.00 0.71 0.00 0.00 56.30 57.23 1fa3 h ASN 14 Cb -0.01 -0.01 -0.04 0.00 0.73 0.00 0.00 38.32 39.00 1fa3 h ASN 14 CO -0.06 0.18 0.24 -0.07 -1.29 0.00 0.00 177.43 176.43 1fa3 h LEU 15 N 0.38 0.33 -0.02 0.34 3.38 -0.79 0.14 115.31 119.08 1fa3 h LEU 15 Ca 0.19 0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.22 1fa3 h LEU 15 Cb 0.14 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.83 1fa3 h LEU 15 CO -0.16 0.23 -0.13 1.23 0.09 0.00 0.00 178.44 179.70 1fa3 h GLY 16 N 0.47 -0.14 0.74 0.83 0.00 0.06 0.79 103.07 105.82 1fa3 h GLY 16 Ca 0.21 0.15 0.03 0.00 0.00 0.00 0.00 47.33 47.73 1fa3 h GLY 16 CO -0.15 -0.13 0.10 1.70 0.00 0.00 0.00 176.54 178.06 1fa3 h LYS 17 N -0.21 0.23 -0.44 4.80 3.11 -0.26 0.18 116.57 123.98 1fa3 h LYS 17 Ca 0.05 -0.01 0.06 0.00 -2.81 0.00 0.00 60.65 57.94 1fa3 h LYS 17 Cb 0.28 -0.05 -0.05 0.00 -1.00 0.00 0.00 32.23 31.40 1fa3 h LYS 17 CO -0.14 0.15 0.12 0.35 -2.81 0.00 0.00 179.45 177.12 1fa3 h PHE 18 N 0.24 0.20 0.09 1.91 3.57 -0.46 0.52 116.94 123.01 1fa3 h PHE 18 Ca 0.14 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.68 1fa3 h PHE 18 Cb 0.11 -0.03 -0.03 0.00 2.79 0.00 0.00 35.95 38.79 1fa3 h PHE 18 CO -0.14 0.05 -0.20 0.00 -2.23 0.00 0.00 178.31 175.79 1fa3 h ALA 19 N 1.31 -0.33 -0.89 2.41 0.00 -0.03 0.83 119.26 122.56 1fa3 h ALA 19 Ca 0.21 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1fa3 h ALA 19 Cb 0.24 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.32 1fa3 h ALA 19 CO -0.25 -0.73 0.49 0.28 0.00 0.00 0.00 179.25 179.05 1fa3 h VAL 20 N -0.38 1.26 -0.09 0.00 2.07 -0.58 -0.46 116.25 118.07 1fa3 h VAL 20 Ca 0.03 -0.64 -0.01 0.00 0.82 0.00 0.00 66.70 66.91 1fa3 h VAL 20 Cb 0.41 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.22 1fa3 h VAL 20 CO -0.13 0.29 0.03 -0.78 0.02 0.00 0.00 177.57 177.00 1fa3 h ASP 21 N 1.25 0.13 -0.06 0.57 3.58 0.49 0.22 116.42 122.60 1fa3 h ASP 21 Ca 0.32 -0.18 0.03 0.00 0.42 0.00 0.00 57.03 57.61 1fa3 h ASP 21 Cb 0.02 -0.03 -0.03 0.00 1.72 0.00 0.00 39.33 41.01 1fa3 h ASP 21 CO -0.05 0.27 -0.13 -0.08 -2.88 0.00 0.00 179.24 176.37 1fa3 h GLU 22 N -0.03 -0.18 -0.44 0.28 4.57 -0.63 0.25 114.58 118.40 1fa3 h GLU 22 Ca 0.03 0.01 0.02 0.00 -1.18 0.00 0.00 59.36 58.24 1fa3 h GLU 22 Cb 0.19 0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.79 1fa3 h GLU 22 CO -0.00 -0.12 0.25 1.49 -1.18 0.00 0.00 179.01 179.45 1fa3 h GLU 23 N -0.19 0.49 -0.46 1.92 4.81 -0.78 -0.47 114.58 119.90 1fa3 h GLU 23 Ca 0.07 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.28 1fa3 h GLU 23 Cb 0.28 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.52 1fa3 h GLU 23 CO -0.17 0.32 0.29 -0.91 -0.73 0.00 0.00 179.01 177.81 1fa3 h ASN 24 N 0.50 0.47 -0.44 1.04 2.35 -0.28 0.25 115.58 119.48 1fa3 h ASN 24 Ca 0.18 -0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.92 1fa3 h ASN 24 Cb 0.03 -0.10 -0.02 0.00 0.05 0.00 0.00 38.32 38.27 1fa3 h ASN 24 CO -0.09 0.34 0.25 0.50 -1.65 0.00 0.00 177.43 176.78 1fa3 h LYS 25 N 0.58 0.60 -0.24 0.81 3.64 0.25 -2.55 116.57 119.66 1fa3 h LYS 25 Ca 0.18 -0.07 -0.12 0.00 -1.27 0.00 0.00 60.65 59.38 1fa3 h LYS 25 Cb -0.02 -0.12 -0.00 0.00 -0.41 0.00 0.00 32.23 31.68 1fa3 h LYS 25 CO -0.07 0.47 -0.30 0.82 -2.27 0.00 0.00 179.45 178.10 1fa3 h ILE 26 N 0.57 1.32 0.00 2.00 2.04 -1.00 -3.48 117.51 118.96 1fa3 h ILE 26 Ca 0.15 -1.49 0.00 0.00 1.00 0.00 0.00 64.86 64.52 1fa3 h ILE 26 Cb 0.04 1.73 0.00 0.00 -0.74 0.00 0.00 36.82 37.84 1fa3 h ILE 26 CO -0.03 0.47 0.00 0.61 0.00 0.00 0.00 178.15 179.20 1fa3 n GLY 27 N 0.26 0.80 0.28 5.37 0.00 0.86 -4.99 105.19 107.78 1fa3 n GLY 27 Ca -0.05 -0.17 0.07 0.00 0.00 0.00 0.00 46.02 45.87 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 1.70 0.38 -0.58 1.61 1.08 -1.86 0.44 115.11 117.88 1fa3 h GLN 28 Ca 0.00 -0.02 -0.38 0.00 -1.45 0.00 0.00 58.65 56.80 1fa3 h GLN 28 Cb 0.00 -0.09 -0.24 0.00 -0.05 0.00 0.00 27.48 27.11 1fa3 h GLN 28 CO 0.00 0.25 -0.16 0.66 -0.95 0.00 0.00 178.83 178.63 1fa3 n TYR 29 N -5.05 1.95 -4.90 2.96 4.01 -1.26 -5.08 117.16 109.79 1fa3 n TYR 29 Ca 0.16 -2.04 0.00 0.00 -0.16 0.00 0.00 57.90 55.85 1fa3 n TYR 29 Cb 0.46 -0.60 0.00 0.00 -0.31 0.00 0.00 39.34 38.89 1fa3 n TYR 29 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1fa3 n GLY 30 N -0.96 2.12 3.64 2.72 0.00 0.14 -4.60 105.19 108.25 1fa3 n GLY 30 Ca 0.42 -0.50 -0.37 0.00 0.00 0.00 0.00 46.02 45.57 1fa3 n GLY 30 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1fa3 s ARG 31 N 0.00 4.04 -0.04 1.61 3.52 -1.26 -4.42 118.95 122.39 1fa3 s ARG 31 Ca 0.00 -0.28 0.04 0.00 -0.13 0.00 0.00 55.73 55.36 1fa3 s ARG 31 Cb 0.00 -3.55 -0.00 0.00 -1.56 0.00 0.00 34.95 29.84 1fa3 s ARG 31 CO 0.00 0.02 -0.16 -0.51 -0.81 0.00 0.00 175.30 173.84 1fa3 s LEU 32 N 1.17 1.89 -0.61 -0.88 1.02 -1.26 -5.05 118.68 114.95 1fa3 s LEU 32 Ca 0.07 -0.34 -0.18 0.00 0.02 0.00 0.00 54.13 53.70 1fa3 s LEU 32 Cb -0.14 -0.94 0.12 0.00 0.02 0.00 0.00 46.19 45.25 1fa3 s LEU 32 CO 0.05 0.14 0.70 -0.89 0.02 0.00 0.00 176.35 176.37 1fa3 s THR 33 N 0.09 4.92 -0.24 5.49 2.01 -1.26 -4.87 115.64 121.78 1fa3 s THR 33 Ca -0.05 -1.18 -0.41 0.00 0.31 0.00 0.00 61.69 60.36 1fa3 s THR 33 Cb -0.12 -4.48 -0.17 0.00 0.01 0.00 0.00 72.50 67.74 1fa3 s THR 33 CO 0.02 -1.10 1.57 0.33 -0.69 0.00 0.00 174.62 174.75 1fa3 n PHE 34 N 6.05 1.75 -0.07 4.92 7.35 -1.26 -0.45 117.46 135.75 1fa3 n PHE 34 Ca -0.07 0.75 -0.06 0.00 -0.76 0.00 0.00 57.45 57.30 1fa3 n PHE 34 Cb 0.43 -2.35 -0.02 0.00 0.35 0.00 0.00 39.48 37.89 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 4.17 1.69 -0.56 -2.13 5.03 0.54 -4.85 115.26 119.15 1fa3 n ASN 35 Ca 0.25 0.45 0.00 0.00 0.87 0.00 0.00 54.58 56.15 1fa3 n ASN 35 Cb 0.09 -0.77 0.00 0.00 -1.02 0.00 0.00 39.78 38.08 1fa3 n ASN 35 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.26 176.60 1fa3 n LYS 36 N -4.32 0.00 -4.38 3.52 4.81 -0.70 -5.03 118.16 112.06 1fa3 n LYS 36 Ca -0.10 0.00 -0.28 0.00 -0.87 0.00 0.00 58.31 57.07 1fa3 n LYS 36 Cb 0.35 0.00 -0.13 0.00 0.02 0.00 0.00 35.03 35.28 1fa3 n LYS 36 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1fa3 s VAL 37 N -2.52 2.13 0.07 3.15 0.11 -1.26 -0.37 120.40 121.70 1fa3 s VAL 37 Ca 0.00 -1.70 -0.04 0.00 -2.93 0.00 0.00 61.98 57.31 1fa3 s VAL 37 Cb 0.00 -1.89 -0.03 0.00 -1.53 0.00 0.00 36.38 32.93 1fa3 s VAL 37 CO 0.00 0.06 0.06 0.27 -3.33 0.00 0.00 175.10 172.16 1fa3 s ILE 38 N -1.08 0.19 0.68 7.04 -4.36 -0.43 -4.92 121.20 118.32 1fa3 s ILE 38 Ca 0.12 -1.59 -0.15 0.00 -0.26 0.00 0.00 60.65 58.77 1fa3 s ILE 38 Cb -0.10 -1.49 0.01 0.00 1.25 0.00 0.00 42.46 42.14 1fa3 s ILE 38 CO 0.05 -0.84 1.15 -0.13 0.24 0.00 0.00 174.94 175.41 1fa3 s ARG 39 N -3.91 2.55 0.33 0.37 0.52 -1.26 -3.72 118.95 113.83 1fa3 s ARG 39 Ca 0.07 1.55 -0.28 0.00 -0.52 0.00 0.00 55.73 56.56 1fa3 s ARG 39 Cb 0.07 -1.90 -0.09 0.00 0.52 0.00 0.00 34.95 33.54 1fa3 s ARG 39 CO -0.10 -1.48 1.13 -1.25 0.02 0.00 0.00 175.30 173.63 1fa3 s PRO 40 N -3.98 4.40 -0.21 3.54 0.04 -1.26 -4.89 135.00 132.63 1fa3 s PRO 40 Ca 0.70 1.82 -0.02 0.00 0.04 0.00 0.00 61.00 63.54 1fa3 s PRO 40 Cb -0.24 -2.96 0.06 0.00 0.04 0.00 0.00 34.50 31.41 1fa3 s PRO 40 CO 0.42 -0.01 0.03 0.00 0.04 0.00 0.00 177.00 177.48 1fa3 s MET 42 N 1.76 0.67 0.04 0.00 0.00 0.11 -0.23 119.30 121.65 1fa3 s MET 42 Ca -0.01 -0.49 0.09 0.00 0.00 0.00 0.00 55.69 55.29 1fa3 s MET 42 Cb -0.17 -0.61 -0.03 0.00 0.00 0.00 0.00 34.83 34.01 1fa3 s MET 42 CO -0.10 0.16 -0.25 -1.59 0.00 0.00 0.00 175.02 173.24 1fa3 s LYS 43 N -0.70 1.84 0.12 4.11 -2.85 -0.13 -0.48 119.74 121.65 1fa3 s LYS 43 Ca -0.00 -1.09 0.10 0.00 -1.00 0.00 0.00 55.97 53.98 1fa3 s LYS 43 Cb -0.06 -2.01 -0.04 0.00 -2.06 0.00 0.00 37.83 33.67 1fa3 s LYS 43 CO 0.00 0.52 -0.25 0.21 0.10 0.00 0.00 175.35 175.93 1fa3 s LYS 44 N -1.27 1.36 0.18 1.78 2.20 -0.31 -2.92 119.74 120.77 1fa3 s LYS 44 Ca 0.12 -1.28 -0.29 0.00 -0.36 0.00 0.00 55.97 54.16 1fa3 s LYS 44 Cb -0.10 -1.77 -0.08 0.00 -1.51 0.00 0.00 37.83 34.37 1fa3 s LYS 44 CO 0.02 0.42 0.92 0.99 -0.36 0.00 0.00 175.35 177.34 1fa3 s THR 45 N -1.06 4.28 -0.13 3.43 2.01 -1.26 -0.43 115.64 122.48 1fa3 s THR 45 Ca 0.12 2.01 -0.01 0.00 0.31 0.00 0.00 61.69 64.12 1fa3 s THR 45 Cb -0.10 -4.29 -0.02 0.00 0.01 0.00 0.00 72.50 68.09 1fa3 s THR 45 CO 0.05 0.44 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.70 1fa3 s ILE 46 N -0.74 3.47 0.17 1.82 1.09 0.28 -4.85 121.20 122.45 1fa3 s ILE 46 Ca 0.42 -0.52 -0.23 0.00 -1.10 0.00 0.00 60.65 59.22 1fa3 s ILE 46 Cb -0.24 -2.47 0.08 0.00 -1.06 0.00 0.00 42.46 38.76 1fa3 s ILE 46 CO 0.30 0.53 1.03 -0.72 -0.10 0.00 0.00 174.94 175.98 1fa3 s TYR 47 N 0.12 0.03 0.29 3.97 1.13 -1.26 -0.63 117.35 120.99 1fa3 s TYR 47 Ca -0.04 -0.40 -0.20 0.00 -1.41 0.00 0.00 57.07 55.02 1fa3 s TYR 47 Cb -0.14 0.68 0.02 0.00 -1.10 0.00 0.00 41.96 41.42 1fa3 s TYR 47 CO 0.04 -0.88 0.71 -2.00 -2.51 0.00 0.00 175.55 170.91 1fa3 s GLU 48 N -2.40 1.82 -0.10 -3.49 -6.30 -1.24 -4.90 118.70 102.10 1fa3 s GLU 48 Ca 0.20 -1.05 -0.04 0.00 -2.50 0.00 0.00 54.97 51.58 1fa3 s GLU 48 Cb -0.02 0.60 -0.03 0.00 0.00 0.00 0.00 34.13 34.69 1fa3 s GLU 48 CO 0.04 -0.83 0.12 -0.91 0.02 0.00 0.00 175.26 173.70 1fa3 h ASN 49 N 2.01 -0.05 -6.60 -1.70 4.21 -1.90 -3.03 115.58 108.52 1fa3 h ASN 49 Ca -0.21 -0.07 -0.52 0.00 1.21 0.00 0.00 56.30 56.72 1fa3 h ASN 49 Cb 1.25 0.01 -0.02 0.00 -1.12 0.00 0.00 38.32 38.44 1fa3 h ASN 49 CO 0.25 0.48 -0.95 1.21 -1.29 0.00 0.00 177.43 177.13 1fa3 n GLU 50 N -4.81 -1.58 0.00 0.81 4.07 -1.26 -1.73 120.64 116.15 1fa3 n GLU 50 Ca -0.01 0.29 0.00 0.00 -0.06 0.00 0.00 57.16 57.38 1fa3 n GLU 50 Cb 0.06 -3.78 0.00 0.00 -0.06 0.00 0.00 31.44 27.66 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1fa3 n GLY 51 N -2.00 1.46 3.11 8.31 0.00 -1.26 -4.69 105.19 110.11 1fa3 n GLY 51 Ca -0.20 0.03 -0.34 0.00 0.00 0.00 0.00 46.02 45.51 1fa3 n GLY 51 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1fa3 s PHE 52 N 0.00 3.53 -0.08 1.61 2.19 -0.85 -5.07 117.98 119.30 1fa3 s PHE 52 Ca 0.00 -2.40 -0.19 0.00 0.33 0.00 0.00 56.93 54.67 1fa3 s PHE 52 Cb 0.00 -2.79 -0.09 0.00 -1.31 0.00 0.00 43.02 38.83 1fa3 s PHE 52 CO 0.00 -0.92 0.55 2.89 1.83 0.00 0.00 175.22 179.58 1fa3 n ARG 53 N 4.51 0.00 -3.71 10.12 1.85 -0.70 -4.90 116.66 123.83 1fa3 n ARG 53 Ca -0.04 0.00 -0.12 0.00 -1.00 0.00 0.00 57.85 56.69 1fa3 n ARG 53 Cb 0.42 -0.65 -0.10 0.00 -1.05 0.00 0.00 32.46 31.07 1fa3 n ARG 53 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 1fa3 s GLU 54 N 0.49 0.45 0.11 2.89 2.12 -1.14 -5.03 118.70 118.59 1fa3 s GLU 54 Ca 0.42 0.71 -0.31 0.00 0.36 0.00 0.00 54.97 56.15 1fa3 s GLU 54 Cb -0.59 0.10 -0.09 0.00 0.26 0.00 0.00 34.13 33.81 1fa3 s GLU 54 CO 0.29 -0.11 1.62 0.42 -0.54 0.00 0.00 175.26 176.94 1fa3 s ILE 55 N 0.86 2.86 -0.12 -3.70 -1.09 -1.26 -3.62 121.20 115.14 1fa3 s ILE 55 Ca -0.05 0.46 0.19 0.00 -2.23 0.00 0.00 60.65 59.02 1fa3 s ILE 55 Cb -0.06 -3.30 -0.29 0.00 -1.58 0.00 0.00 42.46 37.24 1fa3 s ILE 55 CO -0.07 0.01 0.26 2.29 -1.23 0.00 0.00 174.94 176.21 1fa3 n LYS 56 N 4.92 0.71 -0.89 2.79 2.85 -0.69 -4.89 118.16 122.95 1fa3 n LYS 56 Ca 0.15 -0.10 0.00 0.00 -1.05 0.00 0.00 58.31 57.31 1fa3 n LYS 56 Cb 0.40 -1.51 0.00 0.00 -0.65 0.00 0.00 35.03 33.27 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1fa3 n GLY 57 N 1.54 0.59 3.25 2.58 0.00 0.19 0.13 105.19 113.47 1fa3 n GLY 57 Ca -0.19 -0.69 -0.09 0.00 0.00 0.00 0.00 46.02 45.05 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 -2.05 0.57 0.04 1.61 1.51 0.32 -0.55 117.35 118.80 1fa3 s TYR 58 Ca 0.00 -0.95 0.06 0.00 -1.01 0.00 0.00 57.07 55.17 1fa3 s TYR 58 Cb 0.00 -0.24 -0.02 0.00 -0.11 0.00 0.00 41.96 41.59 1fa3 s TYR 58 CO 0.00 -0.62 -0.17 -1.83 -1.11 0.00 0.00 175.55 171.82 1fa3 s GLU 59 N -3.99 1.16 -0.19 -0.62 -1.05 0.43 -0.68 118.70 113.76 1fa3 s GLU 59 Ca 0.19 -0.84 0.01 0.00 -0.15 0.00 0.00 54.97 54.18 1fa3 s GLU 59 Cb 0.05 -1.22 0.02 0.00 -0.44 0.00 0.00 34.13 32.55 1fa3 s GLU 59 CO -0.00 0.31 -0.19 0.71 0.95 0.00 0.00 175.26 177.03 1fa3 s TYR 60 N -0.81 2.80 -0.34 4.83 2.02 0.48 -1.16 117.35 125.16 1fa3 s TYR 60 Ca 0.05 -1.69 -0.01 0.00 -0.37 0.00 0.00 57.07 55.04 1fa3 s TYR 60 Cb -0.08 -1.91 0.08 0.00 -0.40 0.00 0.00 41.96 39.65 1fa3 s TYR 60 CO 0.01 -0.81 0.07 -1.14 -1.57 0.00 0.00 175.55 172.12 1fa3 s GLN 61 N 1.28 2.17 0.01 -0.62 0.74 0.37 -0.73 119.66 122.88 1fa3 s GLN 61 Ca 0.04 -1.53 0.03 0.00 0.05 0.00 0.00 55.36 53.94 1fa3 s GLN 61 Cb -0.14 -3.32 -0.01 0.00 1.10 0.00 0.00 33.01 30.64 1fa3 s GLN 61 CO -0.12 -0.81 -0.08 -0.48 -0.55 0.00 0.00 175.29 173.24 1fa3 s LEU 62 N 1.17 2.10 -0.45 3.68 2.34 0.01 -0.72 118.68 126.81 1fa3 s LEU 62 Ca 0.01 -0.29 -0.24 0.00 0.06 0.00 0.00 54.13 53.68 1fa3 s LEU 62 Cb -0.21 -0.36 0.03 0.00 -0.56 0.00 0.00 46.19 45.09 1fa3 s LEU 62 CO -0.03 0.01 0.82 -0.31 -1.06 0.00 0.00 176.35 175.77 1fa3 s TYR 63 N -0.58 2.98 -0.04 3.48 2.02 -1.14 -0.52 117.35 123.55 1fa3 s TYR 63 Ca -0.01 0.22 -0.13 0.00 -0.37 0.00 0.00 57.07 56.79 1fa3 s TYR 63 Cb -0.05 -3.72 -0.05 0.00 -0.40 0.00 0.00 41.96 37.73 1fa3 s TYR 63 CO 0.00 -1.01 0.33 0.54 -1.57 0.00 0.00 175.55 173.85 1fa3 s VAL 64 N 3.39 5.17 -0.23 0.71 0.11 0.66 -1.32 120.40 128.89 1fa3 s VAL 64 Ca 0.31 0.66 -0.06 0.00 -2.93 0.00 0.00 61.98 59.96 1fa3 s VAL 64 Cb -0.12 -3.62 -0.02 0.00 -1.53 0.00 0.00 36.38 31.09 1fa3 s VAL 64 CO 0.23 0.58 0.02 -0.47 -3.33 0.00 0.00 175.10 172.13 1fa3 s TYR 65 N -0.98 3.04 -0.07 1.54 5.04 0.50 -0.81 117.35 125.61 1fa3 s TYR 65 Ca 0.21 -0.59 -0.04 0.00 -2.44 0.00 0.00 57.07 54.21 1fa3 s TYR 65 Cb -0.15 -2.17 0.03 0.00 0.35 0.00 0.00 41.96 40.02 1fa3 s TYR 65 CO 0.10 -0.40 0.15 0.00 -1.34 0.00 0.00 175.55 174.07 1fa3 s ALA 66 N 1.46 -0.32 -1.57 3.97 0.00 0.03 -0.33 121.76 125.00 1fa3 s ALA 66 Ca 0.05 0.63 -0.09 0.00 0.00 0.00 0.00 51.96 52.55 1fa3 s ALA 66 Cb -0.15 -0.41 0.08 0.00 0.00 0.00 0.00 23.12 22.64 1fa3 s ALA 66 CO 0.01 -0.14 0.57 0.43 0.00 0.00 0.00 175.76 176.63 1fa3 n SER 67 N 3.87 -1.70 -0.12 0.00 7.64 0.40 -0.57 113.62 123.15 1fa3 n SER 67 Ca -0.22 -1.03 -0.02 0.00 1.01 0.00 0.00 58.87 58.61 1fa3 n SER 67 Cb 0.54 -2.78 -0.01 0.00 -1.01 0.00 0.00 64.21 60.95 1fa3 n SER 67 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1fa3 n ASP 68 N -2.81 -5.43 -4.58 6.43 2.03 -1.26 -4.98 116.55 105.95 1fa3 n ASP 68 Ca -0.12 0.04 -0.34 0.00 0.52 0.00 0.00 54.79 54.89 1fa3 n ASP 68 Cb 0.59 -3.07 -0.11 0.00 -0.72 0.00 0.00 41.12 37.81 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 -1.81 2.73 -0.27 -0.67 3.01 0.27 -5.10 119.74 117.90 1fa3 s LYS 69 Ca 0.00 -0.56 -0.12 0.00 -1.01 0.00 0.00 55.97 54.28 1fa3 s LYS 69 Cb 0.00 -2.58 -0.05 0.00 -1.01 0.00 0.00 37.83 34.19 1fa3 s LYS 69 CO 0.00 0.66 0.24 -1.17 0.51 0.00 0.00 175.35 175.59 1fa3 s LEU 70 N -0.84 4.03 0.17 3.17 2.96 -1.26 -0.79 118.68 126.12 1fa3 s LEU 70 Ca 0.13 0.09 0.10 0.00 -0.22 0.00 0.00 54.13 54.22 1fa3 s LEU 70 Cb -0.11 -2.21 -0.04 0.00 0.50 0.00 0.00 46.19 44.33 1fa3 s LEU 70 CO 0.02 -0.08 -0.21 -0.36 -1.32 0.00 0.00 176.35 174.40 1fa3 s PHE 71 N 1.79 1.99 -0.18 5.38 0.40 0.01 -0.92 117.98 126.45 1fa3 s PHE 71 Ca 0.10 -0.42 -0.14 0.00 -0.60 0.00 0.00 56.93 55.87 1fa3 s PHE 71 Cb -0.16 -1.00 -0.05 0.00 0.51 0.00 0.00 43.02 42.33 1fa3 s PHE 71 CO 0.10 0.38 0.29 0.50 0.70 0.00 0.00 175.22 177.19 1fa3 s ARG 72 N -2.65 4.23 -0.16 0.44 3.52 0.55 -0.25 118.95 124.62 1fa3 s ARG 72 Ca 0.17 0.06 -0.02 0.00 -0.13 0.00 0.00 55.73 55.81 1fa3 s ARG 72 Cb -0.07 -3.45 -0.01 0.00 -1.56 0.00 0.00 34.95 29.85 1fa3 s ARG 72 CO 0.08 0.18 -0.10 0.00 -0.81 0.00 0.00 175.30 174.64 1fa3 s ALA 73 N 0.66 2.71 -0.40 6.12 0.00 0.32 -0.55 121.76 130.62 1fa3 s ALA 73 Ca 0.16 -0.97 -0.03 0.00 0.00 0.00 0.00 51.96 51.11 1fa3 s ALA 73 Cb -0.13 -1.39 0.11 0.00 0.00 0.00 0.00 23.12 21.71 1fa3 s ALA 73 CO 0.04 0.04 0.20 0.34 0.00 0.00 0.00 175.76 176.38 1fa3 s ASP 74 N 0.69 5.27 0.08 0.00 -1.08 0.36 -0.81 116.67 121.18 1fa3 s ASP 74 Ca -0.05 -1.95 -0.06 0.00 -0.52 0.00 0.00 52.55 49.97 1fa3 s ASP 74 Cb -0.15 -1.84 -0.05 0.00 -1.46 0.00 0.00 42.92 39.42 1fa3 s ASP 74 CO 0.02 -0.53 0.33 -0.63 0.52 0.00 0.00 175.17 174.88 1fa3 s ILE 75 N 1.17 5.21 0.10 4.11 -1.09 0.09 -0.07 121.20 130.72 1fa3 s ILE 75 Ca 0.07 0.13 0.10 0.00 -2.23 0.00 0.00 60.65 58.71 1fa3 s ILE 75 Cb -0.23 -3.61 -0.04 0.00 -1.58 0.00 0.00 42.46 37.01 1fa3 s ILE 75 CO -0.04 0.20 -0.25 -0.44 -1.23 0.00 0.00 174.94 173.18 1fa3 s SER 76 N -2.08 3.06 -0.15 3.58 0.01 0.32 -0.39 113.70 118.05 1fa3 s SER 76 Ca 0.35 -0.69 0.01 0.00 1.31 0.00 0.00 55.95 56.93 1fa3 s SER 76 Cb -0.13 -0.22 0.02 0.00 0.21 0.00 0.00 66.02 65.91 1fa3 s SER 76 CO 0.21 0.17 -0.17 -0.70 0.41 0.00 0.00 173.24 173.16 1fa3 s GLU 77 N -1.79 2.55 -0.34 12.44 -6.30 0.15 -0.71 118.70 124.71 1fa3 s GLU 77 Ca 0.11 -0.66 -0.15 0.00 -2.50 0.00 0.00 54.97 51.77 1fa3 s GLU 77 Cb -0.10 -2.25 -0.01 0.00 0.00 0.00 0.00 34.13 31.77 1fa3 s GLU 77 CO 0.04 -0.20 0.35 -0.51 0.02 0.00 0.00 175.26 174.97 1fa3 s ASP 78 N 1.34 6.17 0.12 -1.70 1.01 -0.08 -0.52 116.67 123.01 1fa3 s ASP 78 Ca 0.03 -0.20 -0.17 0.00 0.71 0.00 0.00 52.55 52.92 1fa3 s ASP 78 Cb -0.13 -2.19 -0.04 0.00 1.01 0.00 0.00 42.92 41.57 1fa3 s ASP 78 CO -0.10 -0.32 1.65 0.22 0.21 0.00 0.00 175.17 176.84 1fa3 h TYR 79 N 8.44 0.50 0.02 4.23 3.20 -0.61 0.48 116.97 133.24 1fa3 h TYR 79 Ca -0.30 -0.04 -0.00 0.00 3.14 0.00 0.00 58.73 61.53 1fa3 h TYR 79 Cb 1.15 -0.15 0.00 0.00 1.54 0.00 0.00 36.73 39.27 1fa3 h TYR 79 CO 0.69 0.49 -0.01 -0.22 -1.64 0.00 0.00 178.16 177.47 1fa3 h LYS 80 N 0.37 -0.02 -0.43 1.82 1.63 -1.91 -2.42 116.57 115.62 1fa3 h LYS 80 Ca 0.11 0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 59.87 1fa3 h LYS 80 Cb 0.20 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.82 1fa3 h LYS 80 CO -0.01 0.21 0.12 1.15 -3.45 0.00 0.00 179.45 177.47 1fa3 h THR 81 N -0.26 1.19 -6.02 1.00 2.02 -1.88 -3.47 112.91 105.49 1fa3 h THR 81 Ca -0.00 -0.65 -0.41 0.00 0.77 0.00 0.00 66.41 66.12 1fa3 h THR 81 Cb 0.25 0.74 0.07 0.00 -1.74 0.00 0.00 68.15 67.46 1fa3 h THR 81 CO 0.00 0.24 -0.80 -1.14 0.37 0.00 0.00 175.52 174.19 1fa3 n ARG 82 N -4.32 -5.49 -4.10 6.66 0.63 0.17 -5.03 116.66 105.18 1fa3 n ARG 82 Ca 0.03 0.67 -0.11 0.00 -0.92 0.00 0.00 57.85 57.52 1fa3 n ARG 82 Cb 0.19 -5.39 -0.11 0.00 0.45 0.00 0.00 32.46 27.61 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 -4.16 0.56 0.42 5.14 0.00 -1.08 -4.99 107.32 103.21 1fa3 s GLY 83 Ca 0.13 -1.02 0.07 0.00 0.00 0.00 0.00 44.72 43.89 1fa3 s GLY 83 CO 0.79 -1.11 0.13 0.50 0.00 0.00 0.00 173.10 173.42 1fa3 s ARG 84 N -2.74 2.15 -0.13 2.90 0.52 -1.26 -0.90 118.95 119.49 1fa3 s ARG 84 Ca -0.00 -1.93 -0.30 0.00 -0.52 0.00 0.00 55.73 52.98 1fa3 s ARG 84 Cb -0.02 -1.88 0.10 0.00 0.52 0.00 0.00 34.95 33.67 1fa3 s ARG 84 CO -0.03 -0.11 0.88 -1.59 0.02 0.00 0.00 175.30 174.47 1fa3 s LYS 85 N -3.86 0.76 -0.08 3.54 -2.85 0.12 -4.98 119.74 112.39 1fa3 s LYS 85 Ca 0.39 0.24 -0.29 0.00 -1.00 0.00 0.00 55.97 55.31 1fa3 s LYS 85 Cb 0.05 0.36 -0.06 0.00 -2.06 0.00 0.00 37.83 36.12 1fa3 s LYS 85 CO 0.21 -0.23 1.87 -1.17 0.10 0.00 0.00 175.35 176.13 1fa3 s LEU 86 N -1.01 4.12 -0.15 2.77 2.96 -1.26 -0.52 118.68 125.59 1fa3 s LEU 86 Ca -0.05 2.22 -0.15 0.00 -0.22 0.00 0.00 54.13 55.92 1fa3 s LEU 86 Cb -0.01 -3.53 -0.13 0.00 0.50 0.00 0.00 46.19 43.03 1fa3 s LEU 86 CO 0.04 -1.23 0.22 0.25 -1.32 0.00 0.00 176.35 174.31 1fa3 h LEU 87 N 11.54 0.00 -7.96 -0.68 5.85 -0.79 -3.47 115.31 119.80 1fa3 h LEU 87 Ca -0.42 -0.40 -0.13 0.00 0.84 0.00 0.00 57.88 57.77 1fa3 h LEU 87 Cb 1.21 0.00 -0.17 0.00 0.37 0.00 0.00 40.66 42.06 1fa3 h LEU 87 CO 0.96 0.95 -0.57 -0.13 -0.34 0.00 0.00 178.44 179.32 1fa3 s ARG 88 N -2.10 0.57 -0.03 1.25 3.00 -0.25 -5.02 118.95 116.37 1fa3 s ARG 88 Ca -0.16 -0.82 0.02 0.00 0.00 0.00 0.00 55.73 54.77 1fa3 s ARG 88 Cb 0.01 0.22 0.01 0.00 0.00 0.00 0.00 34.95 35.19 1fa3 s ARG 88 CO 0.39 -0.13 -0.07 0.12 0.00 0.00 0.00 175.30 175.60 1fa3 s PHE 89 N -2.74 0.87 0.04 -0.53 2.19 -1.26 -0.49 117.98 116.06 1fa3 s PHE 89 Ca -0.04 -0.23 -0.03 0.00 0.33 0.00 0.00 56.93 56.97 1fa3 s PHE 89 Cb -0.00 -0.65 -0.02 0.00 -1.31 0.00 0.00 43.02 41.03 1fa3 s PHE 89 CO -0.05 -0.12 0.03 -0.80 1.83 0.00 0.00 175.22 176.10 1fa3 s ASN 90 N 0.39 0.29 0.00 6.13 -0.87 0.29 -5.01 114.94 116.16 1fa3 s ASN 90 Ca -0.06 -0.68 0.00 0.00 -1.57 0.00 0.00 52.86 50.55 1fa3 s ASN 90 Cb -0.10 0.19 0.00 0.00 -0.02 0.00 0.00 41.25 41.32 1fa3 s ASN 90 CO 0.01 -0.49 0.00 0.61 -2.57 0.00 0.00 177.10 174.65 1fa3 n GLY 91 N 0.74 0.48 3.77 0.66 0.00 -1.26 -0.33 105.19 109.25 1fa3 n GLY 91 Ca -0.19 -2.23 -0.33 0.00 0.00 0.00 0.00 46.02 43.27 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 -0.33 2.77 -0.02 1.61 0.04 -1.26 -5.03 135.00 132.78 1fa3 s PRO 92 Ca 0.00 1.43 0.00 0.00 0.04 0.00 0.00 61.00 62.48 1fa3 s PRO 92 Cb 0.00 -1.94 0.02 0.00 0.04 0.00 0.00 34.50 32.61 1fa3 s PRO 92 CO 0.00 -1.28 0.00 0.14 0.04 0.00 0.00 177.00 175.90 1fa3 s VAL 93 N -2.28 0.11 0.60 -0.36 -7.23 -0.09 -5.00 120.40 106.15 1fa3 s VAL 93 Ca 0.68 0.06 -0.16 0.00 -1.81 0.00 0.00 61.98 60.75 1fa3 s VAL 93 Cb -0.21 -0.17 -0.03 0.00 0.56 0.00 0.00 36.38 36.52 1fa3 s VAL 93 CO 0.41 0.09 1.08 -2.16 -0.31 0.00 0.00 175.10 174.21 1fa3 s PRO 94 N 0.66 3.20 0.68 4.82 0.04 -1.26 -4.48 135.00 138.65 1fa3 s PRO 94 Ca -0.06 1.29 -0.15 0.00 0.04 0.00 0.00 61.00 62.13 1fa3 s PRO 94 Cb -0.09 -2.01 0.01 0.00 0.04 0.00 0.00 34.50 32.45 1fa3 s PRO 94 CO -0.01 -0.92 1.12 -1.25 0.04 0.00 0.00 177.00 175.98 1fa3 s PRO 95 N -3.98 2.68 0.00 0.56 0.04 -1.26 -5.13 135.00 127.91 1fa3 s PRO 95 Ca 0.65 1.42 0.11 0.00 0.04 0.00 0.00 61.00 63.23 1fa3 s PRO 95 Cb -0.18 -1.93 0.67 0.00 0.04 0.00 0.00 34.50 33.10 1fa3 s PRO 95 CO 0.37 -1.35 1.11 -0.35 0.04 0.00 0.00 177.00 176.81