#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fa3 n GLU 2 N 0.00 -3.42 -3.81 1.61 1.02 -1.26 -4.99 120.64 109.79 1fa3 n GLU 2 Ca 0.00 0.41 -0.13 0.00 -0.02 0.00 0.00 57.16 57.42 1fa3 n GLU 2 Cb 0.00 -4.67 -0.14 0.00 -0.02 0.00 0.00 31.44 26.61 1fa3 n GLU 2 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 1fa3 s TRP 3 N -3.83 -0.06 0.12 -0.32 0.52 -1.26 -3.90 118.94 110.21 1fa3 s TRP 3 Ca 0.14 0.22 -0.21 0.00 0.02 0.00 0.00 56.10 56.28 1fa3 s TRP 3 Cb -0.08 -0.06 0.05 0.00 -1.15 0.00 0.00 33.47 32.24 1fa3 s TRP 3 CO 0.89 -0.07 0.52 -2.00 0.02 0.00 0.00 176.95 176.30 1fa3 s GLU 4 N 0.52 1.16 0.07 4.98 2.12 -0.96 -5.01 118.70 121.58 1fa3 s GLU 4 Ca -0.04 -0.49 -0.20 0.00 0.36 0.00 0.00 54.97 54.59 1fa3 s GLU 4 Cb -0.06 0.52 -0.07 0.00 0.26 0.00 0.00 34.13 34.79 1fa3 s GLU 4 CO -0.02 -0.47 0.59 0.42 -0.54 0.00 0.00 175.26 175.24 1fa3 s ILE 5 N -3.48 4.74 0.28 -3.70 1.09 -1.26 -0.58 121.20 118.29 1fa3 s ILE 5 Ca 0.00 1.26 0.08 0.00 -1.10 0.00 0.00 60.65 60.90 1fa3 s ILE 5 Cb 0.00 -3.92 -0.04 0.00 -1.06 0.00 0.00 42.46 37.44 1fa3 s ILE 5 CO -0.10 0.53 0.10 0.27 -0.10 0.00 0.00 174.94 175.64 1fa3 s ILE 6 N -0.95 3.73 0.18 2.92 -5.25 0.18 -4.92 121.20 117.09 1fa3 s ILE 6 Ca 0.30 -1.67 -0.30 0.00 -0.99 0.00 0.00 60.65 57.98 1fa3 s ILE 6 Cb -0.20 -3.07 -0.08 0.00 2.95 0.00 0.00 42.46 42.06 1fa3 s ILE 6 CO 0.19 -0.32 1.12 -1.81 -1.79 0.00 0.00 174.94 172.33 1fa3 s ASP 7 N -3.78 7.23 -0.13 4.36 1.11 -1.26 -4.68 116.67 119.52 1fa3 s ASP 7 Ca 0.33 2.12 -0.27 0.00 0.18 0.00 0.00 52.55 54.91 1fa3 s ASP 7 Cb -0.06 -2.60 -0.01 0.00 1.07 0.00 0.00 42.92 41.31 1fa3 s ASP 7 CO 0.22 -0.25 0.90 0.27 1.18 0.00 0.00 175.17 177.49 1fa3 s ILE 8 N -0.20 4.85 0.00 0.77 -5.25 -1.26 -4.66 121.20 115.46 1fa3 s ILE 8 Ca 0.50 1.80 0.00 0.00 -0.99 0.00 0.00 60.65 61.96 1fa3 s ILE 8 Cb -0.30 -4.21 0.00 0.00 2.95 0.00 0.00 42.46 40.90 1fa3 s ILE 8 CO 0.35 0.03 0.00 0.61 -1.79 0.00 0.00 174.94 174.14 1fa3 n GLY 9 N 3.27 1.35 0.26 6.27 0.00 -1.26 -4.99 105.19 110.09 1fa3 n GLY 9 Ca 0.06 -0.85 -0.02 0.00 0.00 0.00 0.00 46.02 45.22 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 0.67 -0.11 1.61 0.13 -1.98 0.75 132.00 133.07 1fa3 h PRO 10 Ca 0.00 -0.04 0.04 0.00 -0.87 0.00 0.00 66.00 65.13 1fa3 h PRO 10 Cb 0.00 -0.15 -0.05 0.00 0.13 0.00 0.00 31.00 30.93 1fa3 h PRO 10 CO 0.00 0.44 -0.20 0.35 -0.23 0.00 0.00 178.00 178.36 1fa3 h PHE 11 N 0.69 -0.52 -0.39 1.56 3.57 -1.96 0.20 116.94 120.08 1fa3 h PHE 11 Ca 0.30 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.81 1fa3 h PHE 11 Cb 0.19 0.25 -0.02 0.00 2.79 0.00 0.00 35.95 39.15 1fa3 h PHE 11 CO -0.08 -0.28 0.19 1.15 -2.23 0.00 0.00 178.31 177.06 1fa3 h THR 12 N -0.26 1.18 -0.85 4.41 2.02 -1.67 -1.43 112.91 116.30 1fa3 h THR 12 Ca 0.09 -0.50 0.00 0.00 0.77 0.00 0.00 66.41 66.77 1fa3 h THR 12 Cb 0.40 0.78 -0.04 0.00 -1.74 0.00 0.00 68.15 67.54 1fa3 h THR 12 CO -0.26 0.19 0.54 1.56 0.37 0.00 0.00 175.52 177.92 1fa3 h GLN 13 N 0.50 1.14 -0.18 6.66 4.20 -0.57 0.12 115.11 126.98 1fa3 h GLN 13 Ca 0.14 -0.08 0.03 0.00 0.06 0.00 0.00 58.65 58.79 1fa3 h GLN 13 Cb 0.13 -0.25 -0.03 0.00 0.30 0.00 0.00 27.48 27.63 1fa3 h GLN 13 CO -0.02 0.78 -0.03 -0.97 -0.67 0.00 0.00 178.83 177.92 1fa3 h ASN 14 N 1.16 -0.14 -0.52 1.46 -0.73 -0.10 0.31 115.58 117.02 1fa3 h ASN 14 Ca 0.31 0.05 0.04 0.00 1.87 0.00 0.00 56.30 58.57 1fa3 h ASN 14 Cb -0.09 0.10 -0.04 0.00 0.27 0.00 0.00 38.32 38.55 1fa3 h ASN 14 CO -0.06 -0.05 0.27 -0.07 -0.37 0.00 0.00 177.43 177.16 1fa3 h LEU 15 N 0.02 0.40 -0.57 0.34 3.38 -0.79 -0.23 115.31 117.86 1fa3 h LEU 15 Ca 0.08 0.02 0.10 0.00 0.09 0.00 0.00 57.88 58.18 1fa3 h LEU 15 Cb 0.12 -0.05 -0.08 0.00 0.09 0.00 0.00 40.66 40.74 1fa3 h LEU 15 CO -0.17 0.28 0.16 1.23 0.09 0.00 0.00 178.44 180.03 1fa3 h GLY 16 N 0.53 0.75 1.00 0.83 0.00 -0.10 0.14 103.07 106.23 1fa3 h GLY 16 Ca 0.23 -0.06 -0.01 0.00 0.00 0.00 0.00 47.33 47.48 1fa3 h GLY 16 CO -0.15 -0.06 -0.09 1.70 0.00 0.00 0.00 176.54 177.94 1fa3 h LYS 17 N 0.31 -0.23 -0.58 4.80 3.11 0.54 -0.76 116.57 123.76 1fa3 h LYS 17 Ca 0.29 0.02 0.11 0.00 -2.81 0.00 0.00 60.65 58.26 1fa3 h LYS 17 Cb 0.40 0.05 -0.08 0.00 -1.00 0.00 0.00 32.23 31.59 1fa3 h LYS 17 CO -0.34 -0.16 0.10 0.35 -2.81 0.00 0.00 179.45 176.59 1fa3 h PHE 18 N -0.24 0.16 -0.08 1.91 3.57 -0.65 0.27 116.94 121.87 1fa3 h PHE 18 Ca -0.02 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.53 1fa3 h PHE 18 Cb 0.19 0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.93 1fa3 h PHE 18 CO -0.07 -0.05 -0.03 0.00 -2.23 0.00 0.00 178.31 175.94 1fa3 h ALA 19 N 1.47 0.04 -0.66 2.41 0.00 -0.04 0.16 119.26 122.65 1fa3 h ALA 19 Ca 0.30 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.18 1fa3 h ALA 19 Cb 0.45 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1fa3 h ALA 19 CO -0.40 -0.50 0.15 0.28 0.00 0.00 0.00 179.25 178.78 1fa3 h VAL 20 N -0.02 1.26 -0.37 0.00 2.07 -0.74 -1.53 116.25 116.92 1fa3 h VAL 20 Ca 0.04 -0.96 0.02 0.00 0.82 0.00 0.00 66.70 66.63 1fa3 h VAL 20 Cb 0.09 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 30.45 1fa3 h VAL 20 CO -0.10 0.36 0.19 -0.78 0.02 0.00 0.00 177.57 177.27 1fa3 h ASP 21 N 0.98 0.30 0.19 0.57 3.58 0.24 0.17 116.42 122.45 1fa3 h ASP 21 Ca 0.21 0.01 0.01 0.00 0.42 0.00 0.00 57.03 57.68 1fa3 h ASP 21 Cb 0.38 -0.05 -0.02 0.00 1.72 0.00 0.00 39.33 41.36 1fa3 h ASP 21 CO 0.00 0.22 -0.23 -0.08 -2.88 0.00 0.00 179.24 176.27 1fa3 h GLU 22 N 0.40 -0.45 -0.31 0.28 4.57 -0.54 0.20 114.58 118.73 1fa3 h GLU 22 Ca 0.15 0.03 0.03 0.00 -1.18 0.00 0.00 59.36 58.40 1fa3 h GLU 22 Cb 0.04 0.10 -0.03 0.00 -0.16 0.00 0.00 28.75 28.70 1fa3 h GLU 22 CO -0.09 -0.30 0.10 1.49 -1.18 0.00 0.00 179.01 179.03 1fa3 h GLU 23 N -0.47 0.23 -0.55 1.92 4.81 -0.81 -1.54 114.58 118.17 1fa3 h GLU 23 Ca 0.01 -0.01 0.04 0.00 -0.13 0.00 0.00 59.36 59.26 1fa3 h GLU 23 Cb 0.45 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 29.73 1fa3 h GLU 23 CO -0.08 0.15 0.30 -0.91 -0.73 0.00 0.00 179.01 177.75 1fa3 h ASN 24 N 0.24 0.46 -0.88 1.04 4.21 -0.48 0.23 115.58 120.39 1fa3 h ASN 24 Ca 0.14 0.02 0.03 0.00 1.21 0.00 0.00 56.30 57.70 1fa3 h ASN 24 Cb 0.11 -0.07 -0.05 0.00 -1.12 0.00 0.00 38.32 37.19 1fa3 h ASN 24 CO -0.15 0.31 0.57 0.50 -1.29 0.00 0.00 177.43 177.38 1fa3 h LYS 25 N 0.59 1.08 -0.11 0.81 3.64 0.20 -2.22 116.57 120.56 1fa3 h LYS 25 Ca 0.24 -0.06 -0.09 0.00 -1.27 0.00 0.00 60.65 59.46 1fa3 h LYS 25 Cb 0.11 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 31.69 1fa3 h LYS 25 CO -0.14 0.71 -0.30 0.82 -2.27 0.00 0.00 179.45 178.27 1fa3 h ILE 26 N 1.11 1.39 0.00 2.00 2.04 -0.92 -3.48 117.51 119.64 1fa3 h ILE 26 Ca 0.35 -1.62 0.00 0.00 1.00 0.00 0.00 64.86 64.59 1fa3 h ILE 26 Cb -0.00 2.15 0.00 0.00 -0.74 0.00 0.00 36.82 38.23 1fa3 h ILE 26 CO -0.11 0.47 0.00 0.61 0.00 0.00 0.00 178.15 179.12 1fa3 n GLY 27 N 0.54 0.83 0.30 5.37 0.00 0.76 -4.99 105.19 108.00 1fa3 n GLY 27 Ca -0.07 -0.19 0.04 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 1.37 0.65 -0.66 1.61 4.20 -1.86 0.47 115.11 120.89 1fa3 h GLN 28 Ca 0.00 -0.04 -0.39 0.00 0.06 0.00 0.00 58.65 58.28 1fa3 h GLN 28 Cb 0.00 -0.15 -0.23 0.00 0.30 0.00 0.00 27.48 27.41 1fa3 h GLN 28 CO 0.00 0.43 0.15 0.66 -0.67 0.00 0.00 178.83 179.39 1fa3 n TYR 29 N -4.83 2.12 -4.88 2.96 4.01 -1.26 -5.07 117.16 110.20 1fa3 n TYR 29 Ca 0.14 -1.99 0.00 0.00 -0.16 0.00 0.00 57.90 55.89 1fa3 n TYR 29 Cb 0.34 -0.74 0.00 0.00 -0.31 0.00 0.00 39.34 38.63 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 -1.04 2.31 3.44 2.72 0.00 0.15 -4.53 105.19 108.24 1fa3 n GLY 30 Ca 0.46 -0.48 -0.36 0.00 0.00 0.00 0.00 46.02 45.64 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 3.64 0.40 1.61 0.52 -1.26 -4.45 118.95 119.40 1fa3 s ARG 31 Ca 0.00 -0.48 0.08 0.00 -0.52 0.00 0.00 55.73 54.80 1fa3 s ARG 31 Cb 0.00 -3.30 -0.02 0.00 0.52 0.00 0.00 34.95 32.14 1fa3 s ARG 31 CO 0.00 -0.19 0.36 -0.51 0.02 0.00 0.00 175.30 174.98 1fa3 s LEU 32 N 1.60 3.44 -0.31 2.53 1.43 -1.26 -5.05 118.68 121.06 1fa3 s LEU 32 Ca 0.06 -0.69 0.03 0.00 -1.03 0.00 0.00 54.13 52.51 1fa3 s LEU 32 Cb -0.15 -2.09 0.08 0.00 0.03 0.00 0.00 46.19 44.06 1fa3 s LEU 32 CO 0.03 -0.58 -0.01 -0.89 0.23 0.00 0.00 176.35 175.14 1fa3 s THR 33 N -2.43 2.16 0.07 5.49 2.01 -1.26 -4.86 115.64 116.82 1fa3 s THR 33 Ca 0.46 -2.03 -0.37 0.00 0.31 0.00 0.00 61.69 60.06 1fa3 s THR 33 Cb -0.04 -2.48 -0.17 0.00 0.01 0.00 0.00 72.50 69.82 1fa3 s THR 33 CO 0.28 -0.39 1.27 0.33 -0.69 0.00 0.00 174.62 175.42 1fa3 n PHE 34 N 4.35 1.30 -0.01 4.92 7.35 -1.26 0.01 117.46 134.11 1fa3 n PHE 34 Ca -0.03 0.74 -0.02 0.00 -0.76 0.00 0.00 57.45 57.38 1fa3 n PHE 34 Cb 0.42 -2.27 -0.01 0.00 0.35 0.00 0.00 39.48 37.97 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 2.27 0.52 -0.94 -2.13 5.03 -0.13 -4.81 115.26 115.07 1fa3 n ASN 35 Ca 0.19 0.08 0.00 0.00 0.87 0.00 0.00 54.58 55.72 1fa3 n ASN 35 Cb 0.17 -0.42 0.00 0.00 -1.02 0.00 0.00 39.78 38.50 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 -3.02 0.00 -4.39 3.52 2.85 -1.07 -5.02 118.16 111.03 1fa3 n LYS 36 Ca -0.03 0.00 -0.21 0.00 -1.05 0.00 0.00 58.31 57.02 1fa3 n LYS 36 Cb 0.11 0.00 -0.13 0.00 -0.65 0.00 0.00 35.03 34.36 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 -2.63 1.28 0.16 0.58 1.01 -1.26 -0.43 120.40 119.12 1fa3 s VAL 37 Ca 0.00 -1.12 -0.00 0.00 0.00 0.00 0.00 61.98 60.85 1fa3 s VAL 37 Cb 0.00 -1.16 -0.04 0.00 0.00 0.00 0.00 36.38 35.18 1fa3 s VAL 37 CO 0.00 0.02 0.07 0.27 0.00 0.00 0.00 175.10 175.45 1fa3 s ILE 38 N -0.91 0.23 0.78 2.22 -4.36 -0.00 -4.94 121.20 114.20 1fa3 s ILE 38 Ca 0.03 -1.95 -0.12 0.00 -0.26 0.00 0.00 60.65 58.35 1fa3 s ILE 38 Cb -0.08 -2.21 0.06 0.00 1.25 0.00 0.00 42.46 41.48 1fa3 s ILE 38 CO 0.02 -0.33 1.12 0.00 0.24 0.00 0.00 174.94 175.98 1fa3 s ARG 39 N -4.05 2.10 0.53 0.37 3.03 -1.26 -3.27 118.95 116.40 1fa3 s ARG 39 Ca 0.28 1.33 -0.21 0.00 2.03 0.00 0.00 55.73 59.17 1fa3 s ARG 39 Cb 0.07 -1.87 -0.06 0.00 -1.03 0.00 0.00 34.95 32.07 1fa3 s ARG 39 CO 0.05 -1.78 1.19 -1.25 -1.13 0.00 0.00 175.30 172.38 1fa3 s PRO 40 N -4.62 3.38 -0.37 3.89 0.04 -1.26 -4.82 135.00 131.24 1fa3 s PRO 40 Ca 0.64 1.79 0.01 0.00 0.04 0.00 0.00 61.00 63.48 1fa3 s PRO 40 Cb -0.20 -2.16 0.12 0.00 0.04 0.00 0.00 34.50 32.31 1fa3 s PRO 40 CO 0.53 -0.87 0.17 0.00 0.04 0.00 0.00 177.00 176.87 1fa3 s MET 42 N 0.96 3.66 -0.08 0.00 1.75 0.39 -0.64 119.30 125.34 1fa3 s MET 42 Ca 0.14 -0.52 -0.03 0.00 -1.25 0.00 0.00 55.69 54.04 1fa3 s MET 42 Cb -0.21 -2.96 -0.04 0.00 2.84 0.00 0.00 34.83 34.46 1fa3 s MET 42 CO -0.10 0.18 0.05 0.21 -0.65 0.00 0.00 175.02 174.71 1fa3 s LYS 43 N 0.53 3.10 0.07 4.11 2.20 0.25 -0.53 119.74 129.47 1fa3 s LYS 43 Ca -0.02 -0.35 0.03 0.00 -0.36 0.00 0.00 55.97 55.27 1fa3 s LYS 43 Cb -0.14 -2.90 -0.03 0.00 -1.51 0.00 0.00 37.83 33.25 1fa3 s LYS 43 CO 0.03 0.71 -0.10 0.21 -0.36 0.00 0.00 175.35 175.84 1fa3 s LYS 44 N -1.05 0.71 0.12 4.03 2.20 -0.19 -2.26 119.74 123.30 1fa3 s LYS 44 Ca 0.15 -0.95 -0.27 0.00 -0.36 0.00 0.00 55.97 54.54 1fa3 s LYS 44 Cb -0.12 -0.49 -0.07 0.00 -1.51 0.00 0.00 37.83 35.65 1fa3 s LYS 44 CO 0.04 0.09 0.84 0.99 -0.36 0.00 0.00 175.35 176.95 1fa3 s THR 45 N -1.77 4.48 -0.11 3.43 2.01 -1.25 -0.54 115.64 121.89 1fa3 s THR 45 Ca -0.03 1.81 0.01 0.00 0.31 0.00 0.00 61.69 63.80 1fa3 s THR 45 Cb -0.07 -4.20 -0.01 0.00 0.01 0.00 0.00 72.50 68.23 1fa3 s THR 45 CO 0.00 0.42 -0.15 -0.63 -0.69 0.00 0.00 174.62 173.57 1fa3 s ILE 46 N -0.52 2.87 0.22 1.82 1.09 0.30 -4.84 121.20 122.14 1fa3 s ILE 46 Ca 0.40 -0.74 -0.22 0.00 -1.10 0.00 0.00 60.65 58.99 1fa3 s ILE 46 Cb -0.23 -2.17 0.07 0.00 -1.06 0.00 0.00 42.46 39.07 1fa3 s ILE 46 CO 0.27 0.54 0.97 -0.72 -0.10 0.00 0.00 174.94 175.90 1fa3 s TYR 47 N 0.15 0.03 0.16 3.97 1.13 -1.26 -0.95 117.35 120.57 1fa3 s TYR 47 Ca -0.08 -0.46 0.02 0.00 -1.41 0.00 0.00 57.07 55.14 1fa3 s TYR 47 Cb -0.15 0.71 -0.05 0.00 -1.10 0.00 0.00 41.96 41.38 1fa3 s TYR 47 CO 0.05 -1.03 -0.02 -1.21 -2.51 0.00 0.00 175.55 170.83 1fa3 s GLU 48 N -2.51 1.05 0.11 -3.49 0.41 -1.26 -4.94 118.70 108.08 1fa3 s GLU 48 Ca 0.18 -1.49 -0.33 0.00 -0.41 0.00 0.00 54.97 52.93 1fa3 s GLU 48 Cb -0.03 -0.30 -0.11 0.00 -1.78 0.00 0.00 34.13 31.90 1fa3 s GLU 48 CO 0.06 -0.08 1.57 -0.91 -0.49 0.00 0.00 175.26 175.40 1fa3 h ASN 49 N 2.76 -1.47 -2.34 -0.19 2.35 -1.93 -3.37 115.58 111.39 1fa3 h ASN 49 Ca -0.36 0.17 0.24 0.00 -0.55 0.00 0.00 56.30 55.79 1fa3 h ASN 49 Cb 1.19 0.56 -0.06 0.00 0.05 0.00 0.00 38.32 40.06 1fa3 h ASN 49 CO 0.63 -0.51 -0.32 1.21 -1.65 0.00 0.00 177.43 176.80 1fa3 n GLU 50 N -5.47 -1.77 -0.34 0.81 4.07 -1.26 -2.87 120.64 113.81 1fa3 n GLU 50 Ca -0.07 1.17 0.11 0.00 -0.06 0.00 0.00 57.16 58.31 1fa3 n GLU 50 Cb 0.39 -2.16 0.30 0.00 -0.06 0.00 0.00 31.44 29.92 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.78 -0.06 0.00 0.00 177.13 177.85 1fa3 h GLY 51 N -0.81 1.64 0.00 8.31 0.00 -2.02 -3.41 103.07 106.78 1fa3 h GLY 51 Ca 0.02 -0.37 0.00 0.00 0.00 0.00 0.00 47.33 46.97 1fa3 h GLY 51 CO 0.01 0.04 0.00 0.69 0.00 0.00 0.00 176.54 177.28 1fa3 n PHE 52 N -4.67 -1.45 -3.61 5.60 3.72 -1.25 -5.15 117.46 110.65 1fa3 n PHE 52 Ca 0.21 0.26 -0.07 0.00 -0.05 0.00 0.00 57.45 57.79 1fa3 n PHE 52 Cb 0.48 0.56 -0.05 0.00 -0.94 0.00 0.00 39.48 39.53 1fa3 n PHE 52 CO 0.00 0.00 0.00 -0.98 -0.05 0.00 0.00 176.76 175.73 1fa3 s ARG 53 N -2.00 0.39 -0.33 -1.08 1.70 -1.14 -4.94 118.95 111.56 1fa3 s ARG 53 Ca 0.00 0.14 0.00 0.00 -0.47 0.00 0.00 55.73 55.40 1fa3 s ARG 53 Cb 0.00 0.18 0.19 0.00 -0.57 0.00 0.00 34.95 34.75 1fa3 s ARG 53 CO 0.00 -0.11 0.77 -2.00 -1.08 0.00 0.00 175.30 172.88 1fa3 s GLU 54 N -0.89 0.47 -0.26 3.89 -6.30 -1.26 -4.94 118.70 109.42 1fa3 s GLU 54 Ca 0.03 0.16 -0.28 0.00 -2.50 0.00 0.00 54.97 52.37 1fa3 s GLU 54 Cb -0.01 0.14 -0.04 0.00 0.00 0.00 0.00 34.13 34.22 1fa3 s GLU 54 CO -0.03 -0.79 2.04 0.42 0.02 0.00 0.00 175.26 176.92 1fa3 s ILE 55 N 2.48 3.21 0.06 -3.70 1.01 -1.26 -4.19 121.20 118.82 1fa3 s ILE 55 Ca 0.16 0.22 0.00 0.00 0.00 0.00 0.00 60.65 61.03 1fa3 s ILE 55 Cb -0.05 -3.28 -0.26 0.00 0.01 0.00 0.00 42.46 38.88 1fa3 s ILE 55 CO -0.19 -0.18 1.09 0.50 0.00 0.00 0.00 174.94 176.16 1fa3 h LYS 56 N 14.06 0.17 0.00 2.79 3.64 -1.83 -3.46 116.57 131.93 1fa3 h LYS 56 Ca -0.38 -0.30 0.00 0.00 -1.27 0.00 0.00 60.65 58.70 1fa3 h LYS 56 Cb 1.21 0.11 0.00 0.00 -0.41 0.00 0.00 32.23 33.14 1fa3 h LYS 56 CO 0.99 1.09 0.00 0.41 -2.27 0.00 0.00 179.45 179.67 1fa3 n GLY 57 N 1.51 1.39 3.22 5.01 0.00 -0.12 -0.52 105.19 115.67 1fa3 n GLY 57 Ca -0.08 -0.69 -0.09 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.69 0.10 0.11 1.61 1.51 -0.21 -0.54 117.35 117.24 1fa3 s TYR 58 Ca 0.00 -0.51 0.10 0.00 -1.01 0.00 0.00 57.07 55.65 1fa3 s TYR 58 Cb 0.00 -0.02 -0.04 0.00 -0.11 0.00 0.00 41.96 41.79 1fa3 s TYR 58 CO 0.00 -0.55 -0.25 -1.83 -1.11 0.00 0.00 175.55 171.81 1fa3 s GLU 59 N -3.75 1.35 -0.23 -0.62 -1.05 0.30 -0.70 118.70 114.00 1fa3 s GLU 59 Ca 0.04 -1.25 -0.02 0.00 -0.15 0.00 0.00 54.97 53.60 1fa3 s GLU 59 Cb 0.04 -1.72 0.07 0.00 -0.44 0.00 0.00 34.13 32.08 1fa3 s GLU 59 CO -0.11 0.41 0.03 0.71 0.95 0.00 0.00 175.26 177.26 1fa3 s TYR 60 N -1.05 1.39 -0.30 4.83 1.51 0.31 -1.02 117.35 123.01 1fa3 s TYR 60 Ca 0.11 -1.19 -0.14 0.00 -1.01 0.00 0.00 57.07 54.84 1fa3 s TYR 60 Cb -0.10 -1.26 -0.03 0.00 -0.11 0.00 0.00 41.96 40.46 1fa3 s TYR 60 CO 0.05 -0.70 0.33 -1.14 -1.11 0.00 0.00 175.55 172.98 1fa3 s GLN 61 N 1.73 3.83 0.07 -0.62 0.74 0.31 -0.57 119.66 125.14 1fa3 s GLN 61 Ca 0.01 -0.22 -0.08 0.00 0.05 0.00 0.00 55.36 55.11 1fa3 s GLN 61 Cb -0.17 -3.71 -0.00 0.00 1.10 0.00 0.00 33.01 30.22 1fa3 s GLN 61 CO -0.12 -0.35 0.17 -0.48 -0.55 0.00 0.00 175.29 173.97 1fa3 s LEU 62 N 1.98 1.49 -0.38 3.68 0.05 -0.04 -0.46 118.68 125.00 1fa3 s LEU 62 Ca 0.12 -0.61 -0.16 0.00 0.05 0.00 0.00 54.13 53.53 1fa3 s LEU 62 Cb -0.16 0.95 0.01 0.00 -2.05 0.00 0.00 46.19 44.94 1fa3 s LEU 62 CO 0.11 -0.68 0.40 -0.31 -0.55 0.00 0.00 176.35 175.32 1fa3 s TYR 63 N -3.54 3.19 -0.17 3.48 2.02 -1.20 -0.60 117.35 120.52 1fa3 s TYR 63 Ca 0.03 -0.21 -0.09 0.00 -0.37 0.00 0.00 57.07 56.42 1fa3 s TYR 63 Cb 0.04 -2.78 -0.05 0.00 -0.40 0.00 0.00 41.96 38.77 1fa3 s TYR 63 CO -0.09 -0.57 0.14 0.54 -1.57 0.00 0.00 175.55 174.00 1fa3 s VAL 64 N 2.07 5.44 -0.23 0.71 0.11 0.22 -0.82 120.40 127.89 1fa3 s VAL 64 Ca 0.12 0.21 -0.17 0.00 -2.93 0.00 0.00 61.98 59.20 1fa3 s VAL 64 Cb -0.17 -3.45 -0.03 0.00 -1.53 0.00 0.00 36.38 31.19 1fa3 s VAL 64 CO 0.13 0.49 0.47 -0.31 -3.33 0.00 0.00 175.10 172.55 1fa3 s TYR 65 N -0.06 3.32 -0.05 1.54 2.02 0.43 -0.88 117.35 123.67 1fa3 s TYR 65 Ca 0.10 0.64 0.00 0.00 -0.37 0.00 0.00 57.07 57.44 1fa3 s TYR 65 Cb -0.11 -2.64 0.02 0.00 -0.40 0.00 0.00 41.96 38.83 1fa3 s TYR 65 CO -0.00 -0.16 -0.02 0.00 -1.57 0.00 0.00 175.55 173.80 1fa3 s ALA 66 N 1.86 0.58 0.00 3.71 0.00 0.12 -0.96 121.76 127.07 1fa3 s ALA 66 Ca 0.21 -0.01 0.00 0.00 0.00 0.00 0.00 51.96 52.15 1fa3 s ALA 66 Cb -0.15 -0.48 0.00 0.00 0.00 0.00 0.00 23.12 22.49 1fa3 s ALA 66 CO 0.09 -0.15 0.00 0.45 0.00 0.00 0.00 175.76 176.15 1fa3 n SER 67 N 4.36 0.00 0.00 0.00 2.88 0.10 -0.76 113.62 120.20 1fa3 n SER 67 Ca -0.21 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.33 1fa3 n SER 67 Cb 0.50 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.96 1fa3 n SER 67 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1fa3 n ASP 68 N 2.15 0.00 -4.40 -3.46 5.75 -1.26 -4.89 116.55 110.44 1fa3 n ASP 68 Ca 0.00 0.00 -0.29 0.00 -0.01 0.00 0.00 54.79 54.49 1fa3 n ASP 68 Cb 0.00 0.00 -0.13 0.00 -1.03 0.00 0.00 41.12 39.96 1fa3 n ASP 68 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 1fa3 s LYS 69 N 0.00 1.50 -0.24 0.11 1.02 0.06 -5.11 119.74 117.07 1fa3 s LYS 69 Ca 0.00 -1.30 -0.07 0.00 0.02 0.00 0.00 55.97 54.62 1fa3 s LYS 69 Cb 0.00 -1.94 -0.03 0.00 -0.52 0.00 0.00 37.83 35.35 1fa3 s LYS 69 CO 0.00 0.46 0.05 -1.17 -0.92 0.00 0.00 175.35 173.77 1fa3 s LEU 70 N -1.97 3.39 -0.03 3.17 2.96 -1.26 -0.71 118.68 124.23 1fa3 s LEU 70 Ca 0.14 -0.21 0.06 0.00 -0.22 0.00 0.00 54.13 53.91 1fa3 s LEU 70 Cb -0.10 -1.90 -0.01 0.00 0.50 0.00 0.00 46.19 44.68 1fa3 s LEU 70 CO 0.06 -0.01 -0.22 -0.36 -1.32 0.00 0.00 176.35 174.49 1fa3 s PHE 71 N 1.48 2.09 -0.33 5.38 0.40 -0.06 -0.93 117.98 126.01 1fa3 s PHE 71 Ca 0.06 -0.50 -0.17 0.00 -0.60 0.00 0.00 56.93 55.72 1fa3 s PHE 71 Cb -0.15 -1.36 -0.01 0.00 0.51 0.00 0.00 43.02 42.01 1fa3 s PHE 71 CO 0.03 -0.11 0.46 0.50 0.70 0.00 0.00 175.22 176.80 1fa3 s ARG 72 N -0.34 3.67 -0.08 0.44 3.52 0.72 -0.61 118.95 126.27 1fa3 s ARG 72 Ca 0.03 -0.18 0.02 0.00 -0.13 0.00 0.00 55.73 55.48 1fa3 s ARG 72 Cb -0.11 -3.78 -0.02 0.00 -1.56 0.00 0.00 34.95 29.48 1fa3 s ARG 72 CO 0.01 -0.56 -0.14 0.00 -0.81 0.00 0.00 175.30 173.80 1fa3 s ALA 73 N 2.26 2.63 -0.47 6.12 0.00 0.23 -0.78 121.76 131.76 1fa3 s ALA 73 Ca 0.17 -0.94 -0.13 0.00 0.00 0.00 0.00 51.96 51.05 1fa3 s ALA 73 Cb -0.16 -1.07 0.09 0.00 0.00 0.00 0.00 23.12 21.98 1fa3 s ALA 73 CO 0.12 0.42 0.37 0.34 0.00 0.00 0.00 175.76 177.01 1fa3 s ASP 74 N -0.25 5.97 0.43 0.00 2.15 0.36 -0.86 116.67 124.47 1fa3 s ASP 74 Ca 0.01 -1.52 -0.02 0.00 0.43 0.00 0.00 52.55 51.46 1fa3 s ASP 74 Cb -0.13 -2.12 -0.02 0.00 -0.30 0.00 0.00 42.92 40.35 1fa3 s ASP 74 CO 0.03 -0.66 0.68 -0.63 -0.17 0.00 0.00 175.17 174.42 1fa3 s ILE 75 N 1.54 4.69 0.19 4.11 -1.09 0.26 -0.82 121.20 130.08 1fa3 s ILE 75 Ca 0.04 -0.23 -0.07 0.00 -2.23 0.00 0.00 60.65 58.16 1fa3 s ILE 75 Cb -0.25 -3.75 -0.02 0.00 -1.58 0.00 0.00 42.46 36.86 1fa3 s ILE 75 CO 0.04 -0.60 0.26 -0.94 -1.23 0.00 0.00 174.94 172.47 1fa3 s SER 76 N -4.12 0.07 -0.03 3.58 1.04 0.79 -0.53 113.70 114.50 1fa3 s SER 76 Ca 0.45 -1.06 0.01 0.00 0.48 0.00 0.00 55.95 55.83 1fa3 s SER 76 Cb -0.10 0.44 0.02 0.00 0.10 0.00 0.00 66.02 66.48 1fa3 s SER 76 CO 0.40 -0.92 -0.02 -0.70 0.98 0.00 0.00 173.24 172.98 1fa3 s GLU 77 N -4.04 0.48 -0.45 4.02 2.12 0.13 -1.80 118.70 119.16 1fa3 s GLU 77 Ca 0.25 -0.02 -0.16 0.00 0.36 0.00 0.00 54.97 55.40 1fa3 s GLU 77 Cb 0.04 -0.58 0.04 0.00 0.26 0.00 0.00 34.13 33.90 1fa3 s GLU 77 CO 0.05 -0.08 0.41 -0.51 -0.54 0.00 0.00 175.26 174.59 1fa3 s ASP 78 N 0.82 6.16 0.35 -1.70 1.01 0.19 -1.05 116.67 122.46 1fa3 s ASP 78 Ca -0.09 -0.98 0.10 0.00 0.71 0.00 0.00 52.55 52.28 1fa3 s ASP 78 Cb -0.12 -2.20 0.84 0.00 1.01 0.00 0.00 42.92 42.45 1fa3 s ASP 78 CO -0.01 -0.61 1.84 0.22 0.21 0.00 0.00 175.17 176.83 1fa3 h TYR 79 N 8.74 0.84 -0.99 4.23 3.20 -1.11 0.84 116.97 132.72 1fa3 h TYR 79 Ca -0.27 0.03 0.35 0.00 3.14 0.00 0.00 58.73 61.97 1fa3 h TYR 79 Cb 1.11 -0.26 -0.16 0.00 1.54 0.00 0.00 36.73 38.96 1fa3 h TYR 79 CO 0.62 0.26 0.52 0.87 -1.64 0.00 0.00 178.16 178.80 1fa3 h LYS 80 N 0.67 0.19 0.00 1.82 1.57 -1.92 -0.82 116.57 118.07 1fa3 h LYS 80 Ca 0.49 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.25 1fa3 h LYS 80 Cb 0.84 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.11 1fa3 h LYS 80 CO -0.24 0.13 0.00 2.41 -0.57 0.00 0.00 179.45 181.18 1fa3 n THR 81 N -5.15 0.05 -2.31 -0.16 -1.04 -0.69 -4.97 114.28 100.02 1fa3 n THR 81 Ca 0.33 -0.49 -0.13 0.00 -2.04 0.00 0.00 64.05 61.72 1fa3 n THR 81 Cb 1.06 1.05 -0.01 0.00 -1.82 0.00 0.00 70.33 70.60 1fa3 n THR 81 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 1fa3 n ARG 82 N -0.02 -2.05 -3.35 -2.82 0.63 0.21 -4.92 116.66 104.33 1fa3 n ARG 82 Ca 0.00 0.67 -0.38 0.00 -0.92 0.00 0.00 57.85 57.22 1fa3 n ARG 82 Cb 0.03 -5.23 -0.07 0.00 0.45 0.00 0.00 32.46 27.64 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 -2.04 2.25 0.42 5.14 0.00 -0.83 -4.81 107.32 107.44 1fa3 s GLY 83 Ca 0.00 -0.33 0.08 0.00 0.00 0.00 0.00 44.72 44.47 1fa3 s GLY 83 CO 0.00 0.78 0.41 0.50 0.00 0.00 0.00 173.10 174.78 1fa3 s ARG 84 N 0.90 2.57 -0.21 2.90 0.52 -1.26 -0.63 118.95 123.74 1fa3 s ARG 84 Ca 0.23 -1.50 -0.36 0.00 -0.52 0.00 0.00 55.73 53.58 1fa3 s ARG 84 Cb -0.15 -2.43 0.15 0.00 0.52 0.00 0.00 34.95 33.04 1fa3 s ARG 84 CO 0.09 -0.21 1.31 -1.59 0.02 0.00 0.00 175.30 174.92 1fa3 s LYS 85 N -4.16 0.16 0.03 3.54 -2.85 -0.75 -4.98 119.74 110.74 1fa3 s LYS 85 Ca 0.49 -0.07 -0.19 0.00 -1.00 0.00 0.00 55.97 55.20 1fa3 s LYS 85 Cb -0.04 0.07 -0.06 0.00 -2.06 0.00 0.00 37.83 35.74 1fa3 s LYS 85 CO 0.29 -0.07 0.55 -1.17 0.10 0.00 0.00 175.35 175.04 1fa3 s LEU 86 N -2.23 4.48 -0.13 2.77 2.96 -1.26 -0.15 118.68 125.11 1fa3 s LEU 86 Ca 0.11 1.17 -0.13 0.00 -0.22 0.00 0.00 54.13 55.06 1fa3 s LEU 86 Cb 0.00 -2.85 -0.05 0.00 0.50 0.00 0.00 46.19 43.79 1fa3 s LEU 86 CO -0.04 0.22 -0.27 0.18 -1.32 0.00 0.00 176.35 175.12 1fa3 n LEU 87 N 2.09 1.72 -4.06 -0.68 4.77 0.00 -4.90 117.00 115.93 1fa3 n LEU 87 Ca -0.10 0.28 -0.13 0.00 -0.03 0.00 0.00 56.01 56.04 1fa3 n LEU 87 Cb 0.51 -0.65 -0.11 0.00 -2.33 0.00 0.00 43.42 40.84 1fa3 n LEU 87 CO 0.41 -0.23 -0.40 -0.13 -1.33 0.00 0.00 177.39 175.71 1fa3 s ARG 88 N -2.65 0.53 -0.23 3.23 0.52 -1.09 -5.02 118.95 114.24 1fa3 s ARG 88 Ca -0.24 -0.78 -0.03 0.00 -0.52 0.00 0.00 55.73 54.15 1fa3 s ARG 88 Cb 0.05 -0.27 0.10 0.00 0.52 0.00 0.00 34.95 35.35 1fa3 s ARG 88 CO 0.34 0.04 0.20 0.12 0.02 0.00 0.00 175.30 176.02 1fa3 s PHE 89 N -1.51 -0.13 0.08 -0.53 2.19 -1.26 -0.49 117.98 116.33 1fa3 s PHE 89 Ca -0.09 -0.14 0.08 0.00 0.33 0.00 0.00 56.93 57.10 1fa3 s PHE 89 Cb -0.09 -0.53 -0.04 0.00 -1.31 0.00 0.00 43.02 41.05 1fa3 s PHE 89 CO 0.00 -0.69 -0.16 -0.80 1.83 0.00 0.00 175.22 175.40 1fa3 s ASN 90 N 2.26 3.98 0.00 6.13 0.01 0.04 -4.99 114.94 122.37 1fa3 s ASN 90 Ca 0.07 -0.46 0.00 0.00 -0.71 0.00 0.00 52.86 51.76 1fa3 s ASN 90 Cb -0.15 -0.65 0.00 0.00 0.41 0.00 0.00 41.25 40.86 1fa3 s ASN 90 CO -0.20 0.21 0.00 0.61 -1.51 0.00 0.00 177.10 176.21 1fa3 n GLY 91 N 1.10 0.49 3.77 0.66 0.00 -1.26 -0.20 105.19 109.75 1fa3 n GLY 91 Ca -0.15 -1.74 -0.39 0.00 0.00 0.00 0.00 46.02 43.74 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 3.92 -0.05 1.61 0.04 -1.26 -5.05 135.00 132.22 1fa3 s PRO 92 Ca 0.00 2.09 -0.02 0.00 0.04 0.00 0.00 61.00 63.11 1fa3 s PRO 92 Cb 0.00 -2.70 0.03 0.00 0.04 0.00 0.00 34.50 31.88 1fa3 s PRO 92 CO 0.00 -0.51 0.08 0.14 0.04 0.00 0.00 177.00 176.75 1fa3 s VAL 93 N -1.30 -0.14 0.71 -0.36 -7.23 -0.10 -5.00 120.40 106.97 1fa3 s VAL 93 Ca 0.58 0.41 -0.13 0.00 -1.81 0.00 0.00 61.98 61.03 1fa3 s VAL 93 Cb -0.36 -0.18 0.02 0.00 0.56 0.00 0.00 36.38 36.42 1fa3 s VAL 93 CO 0.46 0.17 1.10 -2.16 -0.31 0.00 0.00 175.10 174.37 1fa3 s PRO 94 N 2.18 2.58 0.58 4.82 0.04 -1.26 -4.63 135.00 139.30 1fa3 s PRO 94 Ca 0.04 1.28 -0.19 0.00 0.04 0.00 0.00 61.00 62.17 1fa3 s PRO 94 Cb -0.12 -1.93 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 1fa3 s PRO 94 CO -0.04 -1.41 1.15 -1.25 0.04 0.00 0.00 177.00 175.50 1fa3 s PRO 95 N -4.48 3.14 0.00 0.56 0.04 -1.26 -5.15 135.00 127.85 1fa3 s PRO 95 Ca 0.64 1.65 0.11 0.00 0.04 0.00 0.00 61.00 63.45 1fa3 s PRO 95 Cb -0.19 -1.97 0.67 0.00 0.04 0.00 0.00 34.50 33.05 1fa3 s PRO 95 CO 0.48 -1.03 1.11 -0.35 0.04 0.00 0.00 177.00 177.25