#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 3.95 0.01 1.61 8.01 -1.26 -5.00 118.70 126.01 1fa3 s GLU 2 Ca 0.00 2.40 0.03 0.00 0.01 0.00 0.00 54.97 57.40 1fa3 s GLU 2 Cb 0.00 -2.82 -0.01 0.00 -4.31 0.00 0.00 34.13 26.99 1fa3 s GLU 2 CO 0.00 -0.60 -0.09 -1.58 0.01 0.00 0.00 175.26 173.00 1fa3 s TRP 3 N -1.18 0.79 0.01 1.61 0.52 -1.26 -3.97 118.94 115.46 1fa3 s TRP 3 Ca 0.56 -0.21 -0.28 0.00 0.02 0.00 0.00 56.10 56.20 1fa3 s TRP 3 Cb -0.43 -0.50 0.09 0.00 -1.15 0.00 0.00 33.47 31.48 1fa3 s TRP 3 CO 0.57 -0.01 0.75 -1.83 0.02 0.00 0.00 176.95 176.45 1fa3 s GLU 4 N -0.48 1.00 -0.11 4.98 1.03 -1.13 -5.01 118.70 118.98 1fa3 s GLU 4 Ca 0.01 -0.12 -0.08 0.00 0.03 0.00 0.00 54.97 54.82 1fa3 s GLU 4 Cb -0.05 0.46 -0.04 0.00 -0.80 0.00 0.00 34.13 33.71 1fa3 s GLU 4 CO -0.00 -0.39 0.17 0.42 -1.33 0.00 0.00 175.26 174.14 1fa3 s ILE 5 N -2.42 5.45 0.14 1.83 1.09 -1.26 -1.09 121.20 124.94 1fa3 s ILE 5 Ca -0.02 0.28 0.04 0.00 -1.10 0.00 0.00 60.65 59.85 1fa3 s ILE 5 Cb -0.01 -3.44 -0.04 0.00 -1.06 0.00 0.00 42.46 37.92 1fa3 s ILE 5 CO -0.03 0.60 0.20 0.27 -0.10 0.00 0.00 174.94 175.88 1fa3 s ILE 6 N -0.95 4.88 0.15 2.92 -4.36 0.25 -4.97 121.20 119.13 1fa3 s ILE 6 Ca 0.16 -0.85 -0.30 0.00 -0.26 0.00 0.00 60.65 59.39 1fa3 s ILE 6 Cb -0.12 -3.49 -0.07 0.00 1.25 0.00 0.00 42.46 40.03 1fa3 s ILE 6 CO 0.05 -0.07 1.15 -1.81 0.24 0.00 0.00 174.94 174.50 1fa3 s ASP 7 N -3.06 7.17 0.40 4.36 1.11 -1.26 -4.64 116.67 120.74 1fa3 s ASP 7 Ca 0.32 2.11 -0.27 0.00 0.18 0.00 0.00 52.55 54.90 1fa3 s ASP 7 Cb -0.11 -2.60 -0.10 0.00 1.07 0.00 0.00 42.92 41.19 1fa3 s ASP 7 CO 0.26 -0.32 1.41 0.27 1.18 0.00 0.00 175.17 177.97 1fa3 s ILE 8 N 0.12 2.24 -5.00 0.77 -4.36 -1.26 -4.57 121.20 109.15 1fa3 s ILE 8 Ca 0.52 0.23 0.00 0.00 -0.26 0.00 0.00 60.65 61.14 1fa3 s ILE 8 Cb -0.30 -3.14 0.00 0.00 1.25 0.00 0.00 42.46 40.27 1fa3 s ILE 8 CO 0.34 0.04 0.00 0.61 0.24 0.00 0.00 174.94 176.17 1fa3 n GLY 9 N 0.58 -1.06 0.13 6.27 0.00 -1.26 -4.98 105.19 104.87 1fa3 n GLY 9 Ca 0.03 -1.30 -0.07 0.00 0.00 0.00 0.00 46.02 44.67 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 0.88 0.13 -0.07 1.61 0.13 -1.98 0.12 132.00 132.82 1fa3 h PRO 10 Ca 0.00 -0.01 0.04 0.00 -0.87 0.00 0.00 66.00 65.16 1fa3 h PRO 10 Cb 0.00 -0.03 -0.06 0.00 0.13 0.00 0.00 31.00 31.04 1fa3 h PRO 10 CO 0.00 0.09 -0.31 0.35 -0.23 0.00 0.00 178.00 177.90 1fa3 h PHE 11 N 0.14 -0.86 -0.31 1.56 3.57 -1.96 0.20 116.94 119.28 1fa3 h PHE 11 Ca 0.13 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.60 1fa3 h PHE 11 Cb 0.15 0.39 -0.01 0.00 2.79 0.00 0.00 35.95 39.27 1fa3 h PHE 11 CO -0.18 -0.40 -0.07 1.15 -2.23 0.00 0.00 178.31 176.58 1fa3 h THR 12 N -0.42 1.28 -0.24 4.41 2.02 -1.67 0.25 112.91 118.54 1fa3 h THR 12 Ca 0.08 -1.11 0.04 0.00 0.77 0.00 0.00 66.41 66.19 1fa3 h THR 12 Cb 0.54 1.36 -0.04 0.00 -1.74 0.00 0.00 68.15 68.28 1fa3 h THR 12 CO -0.30 0.36 0.01 1.56 0.37 0.00 0.00 175.52 177.51 1fa3 h GLN 13 N 0.37 0.08 -0.48 6.66 4.20 -0.69 -0.23 115.11 125.03 1fa3 h GLN 13 Ca 0.08 -0.00 0.05 0.00 0.06 0.00 0.00 58.65 58.84 1fa3 h GLN 13 Cb 0.56 -0.02 -0.05 0.00 0.30 0.00 0.00 27.48 28.27 1fa3 h GLN 13 CO 0.03 0.05 0.20 -0.97 -0.67 0.00 0.00 178.83 177.47 1fa3 h ASN 14 N 0.08 0.24 -0.05 1.46 -1.24 -0.08 0.28 115.58 116.28 1fa3 h ASN 14 Ca 0.11 0.04 0.03 0.00 0.71 0.00 0.00 56.30 57.20 1fa3 h ASN 14 Cb 0.14 0.01 -0.03 0.00 0.73 0.00 0.00 38.32 39.17 1fa3 h ASN 14 CO -0.19 0.17 -0.14 -0.07 -1.29 0.00 0.00 177.43 175.92 1fa3 h LEU 15 N 0.39 -0.41 -0.58 0.34 3.38 -0.60 0.13 115.31 117.96 1fa3 h LEU 15 Ca 0.22 0.07 0.06 0.00 0.09 0.00 0.00 57.88 58.31 1fa3 h LEU 15 Cb 0.19 0.18 -0.05 0.00 0.09 0.00 0.00 40.66 41.07 1fa3 h LEU 15 CO -0.20 -0.19 0.30 1.23 0.09 0.00 0.00 178.44 179.67 1fa3 h GLY 16 N -0.20 0.84 0.98 0.83 0.00 -0.30 0.96 103.07 106.18 1fa3 h GLY 16 Ca 0.06 -0.20 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 1fa3 h GLY 16 CO -0.17 0.11 -0.11 1.70 0.00 0.00 0.00 176.54 178.07 1fa3 h LYS 17 N 0.56 -0.28 -0.58 4.80 3.11 -0.03 -0.21 116.57 123.94 1fa3 h LYS 17 Ca 0.26 0.02 0.12 0.00 -2.81 0.00 0.00 60.65 58.24 1fa3 h LYS 17 Cb 0.19 0.06 -0.10 0.00 -1.00 0.00 0.00 32.23 31.38 1fa3 h LYS 17 CO -0.19 -0.18 -0.01 0.35 -2.81 0.00 0.00 179.45 176.60 1fa3 h PHE 18 N -0.29 -0.07 -0.06 1.91 3.57 -0.40 0.36 116.94 121.97 1fa3 h PHE 18 Ca -0.03 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.54 1fa3 h PHE 18 Cb 0.23 0.12 -0.02 0.00 2.79 0.00 0.00 35.95 39.07 1fa3 h PHE 18 CO -0.07 -0.16 -0.05 0.00 -2.23 0.00 0.00 178.31 175.80 1fa3 h ALA 19 N 1.53 -0.01 -0.91 2.41 0.00 -0.09 0.15 119.26 122.35 1fa3 h ALA 19 Ca 0.30 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.22 1fa3 h ALA 19 Cb 0.47 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 1fa3 h ALA 19 CO -0.50 -0.53 0.51 0.28 0.00 0.00 0.00 179.25 179.00 1fa3 h VAL 20 N -0.07 1.26 -0.12 0.00 2.07 -0.42 0.21 116.25 119.18 1fa3 h VAL 20 Ca 0.04 -0.63 -0.00 0.00 0.82 0.00 0.00 66.70 66.93 1fa3 h VAL 20 Cb 0.13 0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 29.92 1fa3 h VAL 20 CO -0.10 0.29 0.07 -0.78 0.02 0.00 0.00 177.57 177.07 1fa3 h ASP 21 N 1.27 0.14 0.14 0.57 3.58 0.55 0.20 116.42 122.88 1fa3 h ASP 21 Ca 0.32 -0.05 0.01 0.00 0.42 0.00 0.00 57.03 57.73 1fa3 h ASP 21 Cb 0.01 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.01 1fa3 h ASP 21 CO -0.05 0.15 -0.16 -0.08 -2.88 0.00 0.00 179.24 176.22 1fa3 h GLU 22 N 0.12 -0.33 -0.53 0.28 4.57 -0.52 0.26 114.58 118.43 1fa3 h GLU 22 Ca 0.04 0.02 0.08 0.00 -1.18 0.00 0.00 59.36 58.33 1fa3 h GLU 22 Cb 0.04 0.08 -0.07 0.00 -0.16 0.00 0.00 28.75 28.63 1fa3 h GLU 22 CO -0.01 -0.22 0.16 1.49 -1.18 0.00 0.00 179.01 179.25 1fa3 h GLU 23 N -0.34 0.31 -0.32 1.92 4.57 -0.65 0.24 114.58 120.31 1fa3 h GLU 23 Ca 0.01 -0.02 -0.13 0.00 -1.18 0.00 0.00 59.36 58.04 1fa3 h GLU 23 Cb 0.34 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.85 1fa3 h GLU 23 CO -0.06 0.21 -0.30 -0.91 -1.18 0.00 0.00 179.01 176.77 1fa3 h ASN 24 N 0.32 0.81 -0.24 1.04 4.21 -0.45 0.29 115.58 121.56 1fa3 h ASN 24 Ca 0.27 -0.46 0.01 0.00 1.21 0.00 0.00 56.30 57.32 1fa3 h ASN 24 Cb 0.33 -0.23 -0.02 0.00 -1.12 0.00 0.00 38.32 37.29 1fa3 h ASN 24 CO -0.30 1.11 0.14 0.50 -1.29 0.00 0.00 177.43 177.59 1fa3 h LYS 25 N 0.53 0.29 -0.40 0.81 3.64 0.32 -2.05 116.57 119.70 1fa3 h LYS 25 Ca 0.05 -0.02 -0.11 0.00 -1.27 0.00 0.00 60.65 59.30 1fa3 h LYS 25 Cb 0.87 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.62 1fa3 h LYS 25 CO 0.07 0.19 -0.19 0.82 -2.27 0.00 0.00 179.45 178.08 1fa3 h ILE 26 N 0.30 1.28 0.00 2.00 2.04 -0.99 -3.48 117.51 118.66 1fa3 h ILE 26 Ca 0.09 -1.32 0.00 0.00 1.00 0.00 0.00 64.86 64.63 1fa3 h ILE 26 Cb -0.01 1.28 0.00 0.00 -0.74 0.00 0.00 36.82 37.35 1fa3 h ILE 26 CO -0.04 0.44 0.00 0.61 0.00 0.00 0.00 178.15 179.16 1fa3 n GLY 27 N -0.07 0.69 0.35 5.37 0.00 0.10 -4.97 105.19 106.66 1fa3 n GLY 27 Ca -0.01 -0.47 0.04 0.00 0.00 0.00 0.00 46.02 45.58 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 0.39 0.95 -0.56 1.61 4.20 -1.81 0.14 115.11 120.03 1fa3 h GLN 28 Ca 0.00 -0.06 -0.34 0.00 0.06 0.00 0.00 58.65 58.31 1fa3 h GLN 28 Cb 0.00 -0.22 -0.21 0.00 0.30 0.00 0.00 27.48 27.36 1fa3 h GLN 28 CO 0.00 0.63 -0.05 0.66 -0.67 0.00 0.00 178.83 179.40 1fa3 n TYR 29 N -4.62 1.82 -4.26 2.96 4.02 -1.26 -5.08 117.16 110.74 1fa3 n TYR 29 Ca 0.16 -1.95 0.00 0.00 -0.01 0.00 0.00 57.90 56.11 1fa3 n TYR 29 Cb 0.28 -0.63 0.00 0.00 -0.02 0.00 0.00 39.34 38.97 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 -1.02 2.73 3.49 2.72 0.00 0.03 -4.12 105.19 109.02 1fa3 n GLY 30 Ca 0.41 -0.35 -0.43 0.00 0.00 0.00 0.00 46.02 45.65 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 3.21 0.02 1.61 3.00 -1.26 -4.32 118.95 121.21 1fa3 s ARG 31 Ca 0.00 -0.58 -0.13 0.00 0.00 0.00 0.00 55.73 55.02 1fa3 s ARG 31 Cb 0.00 -4.01 -0.06 0.00 0.00 0.00 0.00 34.95 30.89 1fa3 s ARG 31 CO 0.00 -1.09 0.39 -0.51 0.00 0.00 0.00 175.30 174.10 1fa3 s LEU 32 N 2.74 4.43 -0.67 2.53 1.43 -1.26 -5.06 118.68 122.82 1fa3 s LEU 32 Ca 0.19 0.89 -0.14 0.00 -1.03 0.00 0.00 54.13 54.04 1fa3 s LEU 32 Cb -0.16 -2.69 0.17 0.00 0.03 0.00 0.00 46.19 43.54 1fa3 s LEU 32 CO 0.16 0.28 0.61 -0.89 0.23 0.00 0.00 176.35 176.74 1fa3 s THR 33 N -1.18 5.29 0.19 5.49 2.01 -1.26 -4.96 115.64 121.22 1fa3 s THR 33 Ca 0.26 -1.99 -0.33 0.00 0.31 0.00 0.00 61.69 59.95 1fa3 s THR 33 Cb -0.16 -4.34 -0.15 0.00 0.01 0.00 0.00 72.50 67.87 1fa3 s THR 33 CO 0.14 -0.94 1.30 0.33 -0.69 0.00 0.00 174.62 174.77 1fa3 n PHE 34 N 4.61 1.70 -0.02 4.92 7.35 -1.26 -0.11 117.46 134.65 1fa3 n PHE 34 Ca -0.01 0.56 -0.02 0.00 -0.76 0.00 0.00 57.45 57.21 1fa3 n PHE 34 Cb 0.43 -2.37 -0.01 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 2.22 0.50 0.00 -2.13 4.13 0.48 -4.82 115.26 115.63 1fa3 n ASN 35 Ca 0.14 0.08 0.00 0.00 1.68 0.00 0.00 54.58 56.49 1fa3 n ASN 35 Cb 0.27 -0.56 0.00 0.00 -1.54 0.00 0.00 39.78 37.95 1fa3 n ASN 35 CO 0.00 0.00 0.00 2.29 0.28 0.00 0.00 177.26 179.83 1fa3 n LYS 36 N -3.00 0.00 -4.26 3.52 2.85 -0.90 -5.03 118.16 111.34 1fa3 n LYS 36 Ca -0.04 0.00 -0.17 0.00 -1.05 0.00 0.00 58.31 57.05 1fa3 n LYS 36 Cb 0.13 0.00 -0.14 0.00 -0.65 0.00 0.00 35.03 34.37 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 -2.45 0.63 0.29 0.58 1.01 -1.26 -0.42 120.40 118.78 1fa3 s VAL 37 Ca 0.00 -0.47 0.03 0.00 0.00 0.00 0.00 61.98 61.55 1fa3 s VAL 37 Cb 0.00 -0.55 -0.04 0.00 0.00 0.00 0.00 36.38 35.79 1fa3 s VAL 37 CO 0.00 0.09 0.18 0.27 0.00 0.00 0.00 175.10 175.63 1fa3 s ILE 38 N -0.38 0.22 0.70 2.22 -5.25 -0.17 -4.91 121.20 113.63 1fa3 s ILE 38 Ca 0.01 -2.00 -0.16 0.00 -0.99 0.00 0.00 60.65 57.52 1fa3 s ILE 38 Cb -0.04 -2.50 0.02 0.00 2.95 0.00 0.00 42.46 42.89 1fa3 s ILE 38 CO -0.00 0.00 1.20 0.00 -1.79 0.00 0.00 174.94 174.35 1fa3 s ARG 39 N -3.80 2.33 0.66 0.37 1.70 -1.26 -3.39 118.95 115.55 1fa3 s ARG 39 Ca 0.37 1.74 -0.12 0.00 -0.47 0.00 0.00 55.73 57.25 1fa3 s ARG 39 Cb 0.05 -1.86 -0.01 0.00 -0.57 0.00 0.00 34.95 32.56 1fa3 s ARG 39 CO 0.19 -1.69 1.05 -1.25 -1.08 0.00 0.00 175.30 172.52 1fa3 s PRO 40 N -3.84 3.16 -0.43 3.89 0.04 -1.26 -4.70 135.00 131.85 1fa3 s PRO 40 Ca 0.74 0.94 0.02 0.00 0.04 0.00 0.00 61.00 62.75 1fa3 s PRO 40 Cb -0.29 -2.02 0.15 0.00 0.04 0.00 0.00 34.50 32.38 1fa3 s PRO 40 CO 0.43 -0.93 0.27 0.00 0.04 0.00 0.00 177.00 176.82 1fa3 s MET 42 N 0.36 2.54 0.28 0.00 1.75 0.06 -0.58 119.30 123.72 1fa3 s MET 42 Ca 0.21 -0.68 0.10 0.00 -1.25 0.00 0.00 55.69 54.07 1fa3 s MET 42 Cb -0.17 -2.41 -0.05 0.00 2.84 0.00 0.00 34.83 35.03 1fa3 s MET 42 CO -0.05 0.63 -0.14 -1.59 -0.65 0.00 0.00 175.02 173.22 1fa3 s LYS 43 N -0.77 1.63 0.02 4.11 -2.85 -0.25 -0.54 119.74 121.10 1fa3 s LYS 43 Ca 0.12 -1.79 0.01 0.00 -1.00 0.00 0.00 55.97 53.31 1fa3 s LYS 43 Cb -0.11 -1.53 -0.02 0.00 -2.06 0.00 0.00 37.83 34.11 1fa3 s LYS 43 CO 0.01 0.20 -0.04 0.21 0.10 0.00 0.00 175.35 175.83 1fa3 s LYS 44 N -3.60 0.34 -0.03 1.78 2.20 0.26 -2.85 119.74 117.85 1fa3 s LYS 44 Ca 0.29 -0.52 -0.26 0.00 -0.36 0.00 0.00 55.97 55.12 1fa3 s LYS 44 Cb -0.01 -0.07 -0.04 0.00 -1.51 0.00 0.00 37.83 36.20 1fa3 s LYS 44 CO 0.13 0.00 0.83 0.99 -0.36 0.00 0.00 175.35 176.94 1fa3 s THR 45 N -1.09 4.94 -0.23 3.43 2.01 -1.25 -0.54 115.64 122.91 1fa3 s THR 45 Ca -0.10 1.72 -0.06 0.00 0.31 0.00 0.00 61.69 63.57 1fa3 s THR 45 Cb -0.08 -4.17 -0.02 0.00 0.01 0.00 0.00 72.50 68.25 1fa3 s THR 45 CO -0.00 0.23 0.02 -0.63 -0.69 0.00 0.00 174.62 173.54 1fa3 s ILE 46 N 0.79 3.94 0.11 1.82 1.09 0.34 -4.82 121.20 124.47 1fa3 s ILE 46 Ca 0.44 -0.30 -0.06 0.00 -1.10 0.00 0.00 60.65 59.62 1fa3 s ILE 46 Cb -0.19 -2.82 -0.02 0.00 -1.06 0.00 0.00 42.46 38.37 1fa3 s ILE 46 CO 0.23 0.38 0.16 -0.72 -0.10 0.00 0.00 174.94 174.89 1fa3 s TYR 47 N 1.46 0.39 0.00 3.97 1.13 -1.26 -0.67 117.35 122.37 1fa3 s TYR 47 Ca 0.05 -0.82 0.00 0.00 -1.41 0.00 0.00 57.07 54.90 1fa3 s TYR 47 Cb -0.15 -0.18 0.00 0.00 -1.10 0.00 0.00 41.96 40.53 1fa3 s TYR 47 CO 0.01 -0.56 0.00 -1.91 -2.51 0.00 0.00 175.55 170.58 1fa3 n GLU 48 N -0.08 1.57 0.03 -3.49 4.07 -0.65 -4.89 120.64 117.20 1fa3 n GLU 48 Ca -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 56.99 1fa3 n GLU 48 Cb 0.62 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 32.00 1fa3 n GLU 48 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1fa3 n ASN 49 N -1.99 -0.53 -4.52 4.31 5.15 -1.26 -4.13 115.26 112.29 1fa3 n ASN 49 Ca 0.00 0.12 -0.43 0.00 -0.60 0.00 0.00 54.58 53.67 1fa3 n ASN 49 Cb 0.00 0.90 -0.06 0.00 -0.53 0.00 0.00 39.78 40.09 1fa3 n ASN 49 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1fa3 n GLU 50 N -2.63 1.11 -1.93 1.20 2.13 -1.26 -3.35 120.64 115.92 1fa3 n GLU 50 Ca 0.00 0.20 -0.02 0.00 0.66 0.00 0.00 57.16 58.00 1fa3 n GLU 50 Cb 0.00 -2.86 0.00 0.00 0.27 0.00 0.00 31.44 28.86 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1fa3 n GLY 51 N 6.19 -0.85 1.88 8.31 0.00 -1.26 -4.83 105.19 114.64 1fa3 n GLY 51 Ca 0.41 0.28 -0.01 0.00 0.00 0.00 0.00 46.02 46.69 1fa3 n GLY 51 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1fa3 n PHE 52 N -0.54 -1.09 -1.73 1.61 7.35 -1.23 -4.96 117.46 116.86 1fa3 n PHE 52 Ca 0.03 0.46 -0.42 0.00 -0.76 0.00 0.00 57.45 56.76 1fa3 n PHE 52 Cb 0.19 -2.25 -0.02 0.00 0.35 0.00 0.00 39.48 37.75 1fa3 n PHE 52 CO 0.00 0.00 0.00 2.89 -0.76 0.00 0.00 176.76 178.89 1fa3 n ARG 53 N -0.15 2.51 -3.53 -4.13 -4.01 -1.21 -4.76 116.66 101.37 1fa3 n ARG 53 Ca 0.02 0.89 -0.17 0.00 -1.04 0.00 0.00 57.85 57.55 1fa3 n ARG 53 Cb 0.07 -2.63 -0.06 0.00 -3.04 0.00 0.00 32.46 26.80 1fa3 n ARG 53 CO 0.00 0.00 0.00 -2.00 -3.04 0.00 0.00 177.63 172.59 1fa3 s GLU 54 N -0.59 1.05 -0.03 2.89 2.12 -1.26 -4.96 118.70 117.91 1fa3 s GLU 54 Ca 0.64 0.11 -0.30 0.00 0.36 0.00 0.00 54.97 55.78 1fa3 s GLU 54 Cb -0.54 0.49 -0.05 0.00 0.26 0.00 0.00 34.13 34.30 1fa3 s GLU 54 CO 0.50 -0.34 1.37 0.42 -0.54 0.00 0.00 175.26 176.66 1fa3 s ILE 55 N -1.57 3.86 -0.02 -3.70 1.01 -1.26 -1.63 121.20 117.88 1fa3 s ILE 55 Ca -0.09 1.20 0.10 0.00 0.00 0.00 0.00 60.65 61.85 1fa3 s ILE 55 Cb -0.01 -3.77 -0.15 0.00 0.01 0.00 0.00 42.46 38.55 1fa3 s ILE 55 CO 0.06 -0.02 0.20 2.29 0.00 0.00 0.00 174.94 177.47 1fa3 n LYS 56 N 5.61 0.44 -1.29 2.79 -0.00 -0.72 -4.86 118.16 120.13 1fa3 n LYS 56 Ca 0.13 -0.08 0.00 0.00 -0.00 0.00 0.00 58.31 58.36 1fa3 n LYS 56 Cb 0.44 -1.23 0.00 0.00 -0.00 0.00 0.00 35.03 34.24 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1fa3 n GLY 57 N 1.98 1.29 3.12 2.58 0.00 0.16 -0.13 105.19 114.19 1fa3 n GLY 57 Ca -0.03 -0.87 -0.08 0.00 0.00 0.00 0.00 46.02 45.04 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 -5.09 0.31 0.03 1.61 2.02 0.44 -0.50 117.35 116.17 1fa3 s TYR 58 Ca 0.00 -0.74 0.04 0.00 -0.37 0.00 0.00 57.07 56.00 1fa3 s TYR 58 Cb 0.00 -0.22 -0.02 0.00 -0.40 0.00 0.00 41.96 41.32 1fa3 s TYR 58 CO 0.00 -0.40 -0.13 -2.00 -1.57 0.00 0.00 175.55 171.44 1fa3 s GLU 59 N -3.35 0.89 -0.07 -0.62 2.12 0.30 -0.90 118.70 117.07 1fa3 s GLU 59 Ca 0.01 -0.71 -0.02 0.00 0.36 0.00 0.00 54.97 54.62 1fa3 s GLU 59 Cb 0.03 -0.88 0.03 0.00 0.26 0.00 0.00 34.13 33.57 1fa3 s GLU 59 CO -0.08 0.22 0.02 0.71 -0.54 0.00 0.00 175.26 175.59 1fa3 s TYR 60 N -0.80 0.50 -0.19 5.30 1.51 0.61 -0.57 117.35 123.70 1fa3 s TYR 60 Ca 0.01 -0.08 -0.05 0.00 -1.01 0.00 0.00 57.07 55.94 1fa3 s TYR 60 Cb -0.07 -0.72 -0.03 0.00 -0.11 0.00 0.00 41.96 41.03 1fa3 s TYR 60 CO 0.01 -0.30 0.00 -0.65 -1.11 0.00 0.00 175.55 173.50 1fa3 s GLN 61 N 2.03 3.68 -0.02 -0.62 -0.21 0.29 -0.70 119.66 124.11 1fa3 s GLN 61 Ca 0.05 -0.50 -0.09 0.00 0.02 0.00 0.00 55.36 54.84 1fa3 s GLN 61 Cb -0.12 -3.08 0.01 0.00 1.00 0.00 0.00 33.01 30.82 1fa3 s GLN 61 CO -0.05 0.08 0.19 -0.48 -2.12 0.00 0.00 175.29 172.91 1fa3 s LEU 62 N 0.83 1.33 -0.68 2.90 0.05 -0.49 -0.76 118.68 121.87 1fa3 s LEU 62 Ca 0.01 -0.02 -0.23 0.00 0.05 0.00 0.00 54.13 53.94 1fa3 s LEU 62 Cb -0.14 0.81 0.07 0.00 -2.05 0.00 0.00 46.19 44.88 1fa3 s LEU 62 CO 0.02 -0.33 1.01 -0.31 -0.55 0.00 0.00 176.35 176.19 1fa3 s TYR 63 N -1.07 2.65 0.06 3.48 2.02 -1.15 -0.85 117.35 122.48 1fa3 s TYR 63 Ca -0.12 -0.54 -0.27 0.00 -0.37 0.00 0.00 57.07 55.78 1fa3 s TYR 63 Cb -0.06 -4.33 -0.05 0.00 -0.40 0.00 0.00 41.96 37.11 1fa3 s TYR 63 CO 0.02 -1.69 0.83 0.54 -1.57 0.00 0.00 175.55 173.68 1fa3 s VAL 64 N 4.20 4.69 -0.25 0.71 0.11 0.59 -1.00 120.40 129.45 1fa3 s VAL 64 Ca 0.24 1.77 -0.09 0.00 -2.93 0.00 0.00 61.98 60.97 1fa3 s VAL 64 Cb -0.15 -4.18 -0.04 0.00 -1.53 0.00 0.00 36.38 30.47 1fa3 s VAL 64 CO 0.10 0.33 0.13 -0.47 -3.33 0.00 0.00 175.10 171.86 1fa3 s TYR 65 N 0.07 3.21 -0.07 1.54 5.04 0.44 -0.71 117.35 126.87 1fa3 s TYR 65 Ca 0.42 -0.01 -0.05 0.00 -2.44 0.00 0.00 57.07 54.99 1fa3 s TYR 65 Cb -0.21 -2.27 0.03 0.00 0.35 0.00 0.00 41.96 39.86 1fa3 s TYR 65 CO 0.25 -0.11 0.16 0.00 -1.34 0.00 0.00 175.55 174.52 1fa3 s ALA 66 N 1.33 -0.37 -1.46 3.97 0.00 0.19 -0.39 121.76 125.03 1fa3 s ALA 66 Ca 0.06 0.58 -0.11 0.00 0.00 0.00 0.00 51.96 52.49 1fa3 s ALA 66 Cb -0.15 -0.36 0.07 0.00 0.00 0.00 0.00 23.12 22.69 1fa3 s ALA 66 CO 0.06 -0.11 0.75 0.45 0.00 0.00 0.00 175.76 176.90 1fa3 n SER 67 N 3.48 -4.62 -2.31 0.00 2.88 0.84 -0.69 113.62 113.21 1fa3 n SER 67 Ca -0.18 -0.57 -0.17 0.00 -1.33 0.00 0.00 58.87 56.62 1fa3 n SER 67 Cb 0.56 -3.73 -0.02 0.00 -0.75 0.00 0.00 64.21 60.27 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 -2.59 -5.06 -4.17 -3.46 2.03 -1.26 -4.99 116.55 97.05 1fa3 n ASP 68 Ca 0.00 0.11 -0.19 0.00 0.52 0.00 0.00 54.79 55.23 1fa3 n ASP 68 Cb 0.54 -4.28 -0.12 0.00 -0.72 0.00 0.00 41.12 36.55 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 -4.86 0.86 -0.21 -0.67 -0.14 0.14 -5.14 119.74 109.71 1fa3 s LYS 69 Ca 0.00 -0.93 -0.09 0.00 -1.36 0.00 0.00 55.97 53.59 1fa3 s LYS 69 Cb 0.00 -0.89 -0.04 0.00 -1.68 0.00 0.00 37.83 35.22 1fa3 s LYS 69 CO 0.00 0.20 0.11 -1.17 -0.76 0.00 0.00 175.35 173.73 1fa3 s LEU 70 N -1.63 3.96 -0.03 3.17 2.96 -1.25 -0.64 118.68 125.22 1fa3 s LEU 70 Ca -0.01 0.09 0.04 0.00 -0.22 0.00 0.00 54.13 54.03 1fa3 s LEU 70 Cb -0.10 -2.04 -0.00 0.00 0.50 0.00 0.00 46.19 44.56 1fa3 s LEU 70 CO 0.02 0.11 -0.13 -0.36 -1.32 0.00 0.00 176.35 174.67 1fa3 s PHE 71 N 0.77 1.30 -0.35 5.38 0.40 0.11 -0.65 117.98 124.93 1fa3 s PHE 71 Ca 0.06 -0.32 -0.26 0.00 -0.60 0.00 0.00 56.93 55.81 1fa3 s PHE 71 Cb -0.13 -0.88 0.01 0.00 0.51 0.00 0.00 43.02 42.54 1fa3 s PHE 71 CO 0.02 -0.10 0.93 0.50 0.70 0.00 0.00 175.22 177.27 1fa3 s ARG 72 N -0.01 3.90 -0.14 0.44 3.52 0.83 -0.30 118.95 127.19 1fa3 s ARG 72 Ca -0.01 0.66 -0.10 0.00 -0.13 0.00 0.00 55.73 56.15 1fa3 s ARG 72 Cb -0.09 -3.78 -0.05 0.00 -1.56 0.00 0.00 34.95 29.48 1fa3 s ARG 72 CO 0.01 -0.89 0.20 0.00 -0.81 0.00 0.00 175.30 173.80 1fa3 s ALA 73 N 3.42 3.75 -0.24 6.12 0.00 -0.03 -0.44 121.76 134.33 1fa3 s ALA 73 Ca 0.38 -0.57 -0.01 0.00 0.00 0.00 0.00 51.96 51.76 1fa3 s ALA 73 Cb -0.12 -2.16 0.03 0.00 0.00 0.00 0.00 23.12 20.87 1fa3 s ALA 73 CO 0.17 0.37 -0.08 0.34 0.00 0.00 0.00 175.76 176.56 1fa3 s ASP 74 N -0.35 4.23 0.13 0.00 2.15 -0.05 -1.39 116.67 121.39 1fa3 s ASP 74 Ca 0.14 -0.90 0.07 0.00 0.43 0.00 0.00 52.55 52.29 1fa3 s ASP 74 Cb -0.12 -1.64 -0.04 0.00 -0.30 0.00 0.00 42.92 40.82 1fa3 s ASP 74 CO 0.03 -0.12 -0.08 -0.63 -0.17 0.00 0.00 175.17 174.20 1fa3 s ILE 75 N 1.30 3.40 0.10 4.11 1.09 0.12 -0.38 121.20 130.94 1fa3 s ILE 75 Ca -0.00 -1.36 0.04 0.00 -1.10 0.00 0.00 60.65 58.23 1fa3 s ILE 75 Cb -0.17 -2.63 -0.04 0.00 -1.06 0.00 0.00 42.46 38.57 1fa3 s ILE 75 CO -0.05 0.04 -0.10 -0.55 -0.10 0.00 0.00 174.94 174.18 1fa3 s SER 76 N -2.43 1.46 -0.07 3.58 0.15 0.39 -0.28 113.70 116.51 1fa3 s SER 76 Ca 0.23 -0.84 0.03 0.00 0.70 0.00 0.00 55.95 56.07 1fa3 s SER 76 Cb -0.10 0.01 0.01 0.00 -1.71 0.00 0.00 66.02 64.22 1fa3 s SER 76 CO 0.15 -0.28 -0.16 -0.70 1.20 0.00 0.00 173.24 173.44 1fa3 s GLU 77 N -2.95 2.03 -0.34 5.44 -6.30 -0.08 -0.57 118.70 115.93 1fa3 s GLU 77 Ca 0.07 -0.57 -0.15 0.00 -2.50 0.00 0.00 54.97 51.82 1fa3 s GLU 77 Cb -0.02 -1.65 -0.02 0.00 0.00 0.00 0.00 34.13 32.45 1fa3 s GLU 77 CO -0.00 0.12 0.34 -0.51 0.02 0.00 0.00 175.26 175.22 1fa3 s ASP 78 N 0.43 6.16 0.20 -1.70 1.01 -1.03 -0.42 116.67 121.32 1fa3 s ASP 78 Ca -0.13 -0.23 -0.12 0.00 0.71 0.00 0.00 52.55 52.78 1fa3 s ASP 78 Cb -0.15 -2.19 0.23 0.00 1.01 0.00 0.00 42.92 41.82 1fa3 s ASP 78 CO 0.05 -0.31 1.68 0.22 0.21 0.00 0.00 175.17 177.02 1fa3 h TYR 79 N 8.45 -0.02 -0.03 4.23 3.20 -0.86 0.33 116.97 132.28 1fa3 h TYR 79 Ca -0.30 0.04 -0.06 0.00 3.14 0.00 0.00 58.73 61.55 1fa3 h TYR 79 Cb 1.15 0.09 -0.01 0.00 1.54 0.00 0.00 36.73 39.50 1fa3 h TYR 79 CO 0.69 -0.13 -0.25 -0.22 -1.64 0.00 0.00 178.16 176.62 1fa3 h LYS 80 N 0.13 0.05 0.07 1.82 3.11 -1.91 -2.39 116.57 117.45 1fa3 h LYS 80 Ca 0.28 -0.01 -0.28 0.00 -2.81 0.00 0.00 60.65 57.83 1fa3 h LYS 80 Cb 0.43 -0.01 -0.02 0.00 -1.00 0.00 0.00 32.23 31.64 1fa3 h LYS 80 CO -0.45 0.29 -1.43 1.15 -2.81 0.00 0.00 179.45 176.20 1fa3 h THR 81 N 0.04 1.24 -6.51 1.00 2.02 -1.23 -3.48 112.91 106.00 1fa3 h THR 81 Ca 0.01 -2.93 -0.51 0.00 0.77 0.00 0.00 66.41 63.75 1fa3 h THR 81 Cb 0.47 2.73 -0.09 0.00 -1.74 0.00 0.00 68.15 69.51 1fa3 h THR 81 CO 0.03 0.80 -0.83 -1.14 0.37 0.00 0.00 175.52 174.75 1fa3 n ARG 82 N -3.37 -3.90 -3.91 6.66 0.63 0.93 -4.99 116.66 108.71 1fa3 n ARG 82 Ca -0.13 0.46 -0.10 0.00 -0.92 0.00 0.00 57.85 57.16 1fa3 n ARG 82 Cb 1.02 -5.00 -0.10 0.00 0.45 0.00 0.00 32.46 28.83 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 -3.76 0.13 0.40 5.14 0.00 -1.25 -5.01 107.32 102.97 1fa3 s GLY 83 Ca 0.41 -0.35 0.08 0.00 0.00 0.00 0.00 44.72 44.86 1fa3 s GLY 83 CO 0.88 -0.46 0.24 0.50 0.00 0.00 0.00 173.10 174.26 1fa3 s ARG 84 N -1.62 2.34 -0.10 2.90 0.52 -1.26 -2.46 118.95 119.28 1fa3 s ARG 84 Ca -0.14 -1.71 -0.20 0.00 -0.52 0.00 0.00 55.73 53.17 1fa3 s ARG 84 Cb -0.07 -2.13 0.05 0.00 0.52 0.00 0.00 34.95 33.31 1fa3 s ARG 84 CO -0.00 -0.11 0.49 -1.59 0.02 0.00 0.00 175.30 174.10 1fa3 s LYS 85 N -3.97 0.73 0.26 3.54 0.00 0.27 -4.98 119.74 115.59 1fa3 s LYS 85 Ca 0.43 0.30 -0.30 0.00 0.00 0.00 0.00 55.97 56.40 1fa3 s LYS 85 Cb 0.01 0.34 -0.09 0.00 0.00 0.00 0.00 37.83 38.09 1fa3 s LYS 85 CO 0.24 -0.17 1.19 -1.17 0.00 0.00 0.00 175.35 175.44 1fa3 s LEU 86 N -0.63 4.48 -0.19 2.77 2.96 -1.26 -0.46 118.68 126.35 1fa3 s LEU 86 Ca -0.07 2.36 -0.15 0.00 -0.22 0.00 0.00 54.13 56.05 1fa3 s LEU 86 Cb -0.03 -3.62 -0.08 0.00 0.50 0.00 0.00 46.19 42.96 1fa3 s LEU 86 CO 0.04 -0.33 -0.26 0.18 -1.32 0.00 0.00 176.35 174.67 1fa3 n LEU 87 N 1.62 1.90 -3.81 -0.68 4.32 0.49 -4.90 117.00 115.94 1fa3 n LEU 87 Ca 0.01 0.42 -0.09 0.00 -0.02 0.00 0.00 56.01 56.33 1fa3 n LEU 87 Cb 0.44 -0.81 -0.07 0.00 -1.62 0.00 0.00 43.42 41.36 1fa3 n LEU 87 CO 0.56 -0.10 -0.04 0.00 -1.22 0.00 0.00 177.39 176.59 1fa3 s ARG 88 N -2.62 0.90 -0.36 3.23 3.03 -1.15 -5.02 118.95 116.96 1fa3 s ARG 88 Ca -0.28 -0.91 0.00 0.00 2.03 0.00 0.00 55.73 56.57 1fa3 s ARG 88 Cb 0.06 0.37 0.13 0.00 -1.03 0.00 0.00 34.95 34.48 1fa3 s ARG 88 CO 0.41 -0.30 0.20 0.12 -1.13 0.00 0.00 175.30 174.59 1fa3 s PHE 89 N -3.85 1.12 0.04 5.89 5.36 -1.26 -0.87 117.98 124.41 1fa3 s PHE 89 Ca 0.05 -1.76 -0.07 0.00 -0.96 0.00 0.00 56.93 54.19 1fa3 s PHE 89 Cb 0.04 -1.26 -0.05 0.00 -0.34 0.00 0.00 43.02 41.41 1fa3 s PHE 89 CO -0.11 -0.82 0.30 -0.80 -1.46 0.00 0.00 175.22 172.33 1fa3 s ASN 90 N 1.06 6.51 0.00 6.13 -0.87 0.42 -4.94 114.94 123.25 1fa3 s ASN 90 Ca 0.16 0.58 0.00 0.00 -1.57 0.00 0.00 52.86 52.03 1fa3 s ASN 90 Cb -0.22 -2.10 0.00 0.00 -0.02 0.00 0.00 41.25 38.91 1fa3 s ASN 90 CO -0.06 0.21 0.00 0.61 -2.57 0.00 0.00 177.10 175.29 1fa3 n GLY 91 N 0.93 0.87 3.78 0.66 0.00 -1.26 -0.12 105.19 110.05 1fa3 n GLY 91 Ca -0.09 -1.97 -0.32 0.00 0.00 0.00 0.00 46.02 43.63 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 -1.65 2.66 -0.01 1.61 0.04 -1.26 -5.05 135.00 131.34 1fa3 s PRO 92 Ca 0.00 1.21 0.03 0.00 0.04 0.00 0.00 61.00 62.28 1fa3 s PRO 92 Cb 0.00 -1.94 -0.01 0.00 0.04 0.00 0.00 34.50 32.59 1fa3 s PRO 92 CO 0.00 -1.33 -0.10 0.14 0.04 0.00 0.00 177.00 175.75 1fa3 s VAL 93 N -2.69 0.80 -0.17 -0.36 -7.23 0.17 -4.98 120.40 105.94 1fa3 s VAL 93 Ca 0.63 -0.46 -0.29 0.00 -1.81 0.00 0.00 61.98 60.05 1fa3 s VAL 93 Cb -0.18 -0.68 -0.00 0.00 0.56 0.00 0.00 36.38 36.09 1fa3 s VAL 93 CO 0.49 0.21 1.02 -2.16 -0.31 0.00 0.00 175.10 174.35 1fa3 s PRO 94 N -0.29 4.34 0.61 4.82 0.04 -1.26 -3.85 135.00 139.41 1fa3 s PRO 94 Ca 0.04 1.37 -0.16 0.00 0.04 0.00 0.00 61.00 62.29 1fa3 s PRO 94 Cb -0.04 -3.59 -0.02 0.00 0.04 0.00 0.00 34.50 30.88 1fa3 s PRO 94 CO -0.00 -0.47 1.08 -1.25 0.04 0.00 0.00 177.00 176.40 1fa3 s PRO 95 N 2.60 3.12 0.00 0.56 0.04 -1.26 -5.12 135.00 134.94 1fa3 s PRO 95 Ca 0.46 1.30 0.12 0.00 0.04 0.00 0.00 61.00 62.92 1fa3 s PRO 95 Cb -0.17 -2.00 0.73 0.00 0.04 0.00 0.00 34.50 33.10 1fa3 s PRO 95 CO 0.12 -0.98 1.16 -0.35 0.04 0.00 0.00 177.00 176.99