#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 2.34 -0.68 1.61 1.03 -1.26 -4.91 118.70 116.83 1fa3 s GLU 2 Ca 0.00 -0.94 -0.26 0.00 0.03 0.00 0.00 54.97 53.79 1fa3 s GLU 2 Cb 0.00 -2.55 -0.00 0.00 -0.80 0.00 0.00 34.13 30.78 1fa3 s GLU 2 CO 0.00 -0.40 1.65 -1.58 -1.33 0.00 0.00 175.26 173.61 1fa3 s TRP 3 N 1.30 1.91 -0.05 4.83 0.23 -1.26 -4.09 118.94 121.81 1fa3 s TRP 3 Ca -0.01 0.44 0.04 0.00 -2.03 0.00 0.00 56.10 54.54 1fa3 s TRP 3 Cb -0.16 -4.29 -0.02 0.00 0.03 0.00 0.00 33.47 29.02 1fa3 s TRP 3 CO -0.09 -2.19 -0.16 -1.21 0.96 0.00 0.00 176.95 174.25 1fa3 s GLU 4 N 6.53 2.51 0.31 4.98 0.41 -0.20 -4.91 118.70 128.34 1fa3 s GLU 4 Ca 0.55 -0.74 -0.27 0.00 -0.41 0.00 0.00 54.97 54.11 1fa3 s GLU 4 Cb -0.10 -2.33 -0.10 0.00 -1.78 0.00 0.00 34.13 29.82 1fa3 s GLU 4 CO 0.17 0.57 0.96 0.42 -0.49 0.00 0.00 175.26 176.89 1fa3 s ILE 5 N -0.60 4.11 0.25 -1.63 1.09 -1.26 -0.49 121.20 122.66 1fa3 s ILE 5 Ca 0.09 1.81 0.11 0.00 -1.10 0.00 0.00 60.65 61.56 1fa3 s ILE 5 Cb -0.11 -4.03 -0.05 0.00 -1.06 0.00 0.00 42.46 37.21 1fa3 s ILE 5 CO 0.01 0.20 -0.20 0.27 -0.10 0.00 0.00 174.94 175.12 1fa3 s ILE 6 N -1.53 2.35 0.37 2.92 -4.36 0.11 -4.92 121.20 116.14 1fa3 s ILE 6 Ca 0.49 -2.28 -0.28 0.00 -0.26 0.00 0.00 60.65 58.32 1fa3 s ILE 6 Cb -0.21 -2.21 -0.10 0.00 1.25 0.00 0.00 42.46 41.19 1fa3 s ILE 6 CO 0.26 -0.35 1.37 -1.81 0.24 0.00 0.00 174.94 174.65 1fa3 s ASP 7 N -3.26 6.47 -0.24 4.36 1.11 -1.26 -4.65 116.67 119.19 1fa3 s ASP 7 Ca 0.26 2.81 -0.18 0.00 0.18 0.00 0.00 52.55 55.63 1fa3 s ASP 7 Cb -0.05 -2.65 -0.03 0.00 1.07 0.00 0.00 42.92 41.25 1fa3 s ASP 7 CO 0.13 -0.76 0.49 0.27 1.18 0.00 0.00 175.17 176.48 1fa3 s ILE 8 N -1.16 5.10 0.00 0.77 -5.25 -1.26 -4.68 121.20 114.72 1fa3 s ILE 8 Ca 0.53 0.85 0.00 0.00 -0.99 0.00 0.00 60.65 61.04 1fa3 s ILE 8 Cb -0.42 -3.81 0.00 0.00 2.95 0.00 0.00 42.46 41.18 1fa3 s ILE 8 CO 0.56 0.13 0.00 0.61 -1.79 0.00 0.00 174.94 174.44 1fa3 n GLY 9 N 4.26 1.18 0.25 6.27 0.00 -1.26 -4.99 105.19 110.90 1fa3 n GLY 9 Ca -0.05 -0.89 0.03 0.00 0.00 0.00 0.00 46.02 45.11 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 0.30 -0.29 1.61 0.13 -1.98 0.27 132.00 132.04 1fa3 h PRO 10 Ca 0.00 -0.02 0.06 0.00 -0.87 0.00 0.00 66.00 65.18 1fa3 h PRO 10 Cb 0.00 -0.07 -0.08 0.00 0.13 0.00 0.00 31.00 30.98 1fa3 h PRO 10 CO 0.00 0.20 -0.35 0.35 -0.23 0.00 0.00 178.00 177.97 1fa3 h PHE 11 N 0.31 -0.98 -0.54 1.56 3.57 -1.97 0.64 116.94 119.53 1fa3 h PHE 11 Ca 0.36 0.05 -0.09 0.00 3.53 0.00 0.00 57.97 61.83 1fa3 h PHE 11 Cb 0.56 0.47 -0.02 0.00 2.79 0.00 0.00 35.95 39.75 1fa3 h PHE 11 CO -0.23 -0.41 0.00 1.15 -2.23 0.00 0.00 178.31 176.59 1fa3 h THR 12 N -0.33 1.26 -0.61 4.41 2.02 -1.35 -2.72 112.91 115.59 1fa3 h THR 12 Ca 0.13 -1.10 0.06 0.00 0.77 0.00 0.00 66.41 66.27 1fa3 h THR 12 Cb 0.56 0.91 -0.05 0.00 -1.74 0.00 0.00 68.15 67.82 1fa3 h THR 12 CO -0.47 0.39 0.32 1.56 0.37 0.00 0.00 175.52 177.69 1fa3 h GLN 13 N 0.82 0.59 -0.24 6.66 4.20 -0.14 0.59 115.11 127.58 1fa3 h GLN 13 Ca 0.15 -0.04 0.06 0.00 0.06 0.00 0.00 58.65 58.89 1fa3 h GLN 13 Cb 0.53 -0.13 -0.07 0.00 0.30 0.00 0.00 27.48 28.11 1fa3 h GLN 13 CO 0.03 0.39 -0.22 -0.97 -0.67 0.00 0.00 178.83 177.38 1fa3 h ASN 14 N 0.60 -0.71 -0.40 1.46 -0.73 -0.57 0.42 115.58 115.65 1fa3 h ASN 14 Ca 0.28 0.13 0.01 0.00 1.87 0.00 0.00 56.30 58.59 1fa3 h ASN 14 Cb 0.18 0.34 -0.02 0.00 0.27 0.00 0.00 38.32 39.09 1fa3 h ASN 14 CO -0.18 -0.26 0.25 -0.07 -0.37 0.00 0.00 177.43 176.80 1fa3 h LEU 15 N -0.22 0.42 -0.83 0.34 3.38 -1.24 0.36 115.31 117.52 1fa3 h LEU 15 Ca 0.14 -0.00 0.08 0.00 0.09 0.00 0.00 57.88 58.19 1fa3 h LEU 15 Cb 0.43 -0.09 -0.07 0.00 0.09 0.00 0.00 40.66 41.02 1fa3 h LEU 15 CO -0.37 0.30 0.49 1.23 0.09 0.00 0.00 178.44 180.18 1fa3 h GLY 16 N 0.51 1.27 0.77 0.83 0.00 -0.21 0.79 103.07 107.03 1fa3 h GLY 16 Ca 0.15 -0.34 -0.00 0.00 0.00 0.00 0.00 47.33 47.14 1fa3 h GLY 16 CO -0.05 0.18 -0.01 1.70 0.00 0.00 0.00 176.54 178.36 1fa3 h LYS 17 N 0.85 -0.01 -0.67 4.80 3.11 0.62 -0.67 116.57 124.61 1fa3 h LYS 17 Ca 0.39 0.00 0.13 0.00 -2.81 0.00 0.00 60.65 58.36 1fa3 h LYS 17 Cb 0.29 0.00 -0.10 0.00 -1.00 0.00 0.00 32.23 31.42 1fa3 h LYS 17 CO -0.22 0.22 0.17 0.35 -2.81 0.00 0.00 179.45 177.16 1fa3 h PHE 18 N -0.25 0.26 0.18 1.91 3.57 -0.62 0.40 116.94 122.40 1fa3 h PHE 18 Ca -0.00 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.54 1fa3 h PHE 18 Cb 0.24 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 38.95 1fa3 h PHE 18 CO 0.00 -0.04 -0.17 0.00 -2.23 0.00 0.00 178.31 175.88 1fa3 h ALA 19 N 1.53 -0.35 -0.51 2.41 0.00 -0.32 0.11 119.26 122.15 1fa3 h ALA 19 Ca 0.36 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.17 1fa3 h ALA 19 Cb 0.56 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1fa3 h ALA 19 CO -0.44 -0.72 0.11 0.28 0.00 0.00 0.00 179.25 178.48 1fa3 h VAL 20 N -0.38 1.22 -0.23 0.00 2.07 -0.58 -0.84 116.25 117.50 1fa3 h VAL 20 Ca -0.00 -0.81 -0.01 0.00 0.82 0.00 0.00 66.70 66.70 1fa3 h VAL 20 Cb 0.35 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 30.83 1fa3 h VAL 20 CO -0.03 0.30 0.10 -0.78 0.02 0.00 0.00 177.57 177.17 1fa3 h ASP 21 N 0.75 0.32 -0.18 0.57 3.58 0.25 0.31 116.42 122.01 1fa3 h ASP 21 Ca 0.16 -0.15 0.04 0.00 0.42 0.00 0.00 57.03 57.50 1fa3 h ASP 21 Cb 0.30 -0.08 -0.05 0.00 1.72 0.00 0.00 39.33 41.22 1fa3 h ASP 21 CO 0.00 0.38 -0.10 -0.08 -2.88 0.00 0.00 179.24 176.56 1fa3 h GLU 22 N 0.23 -0.09 -0.80 0.28 4.57 -0.52 0.13 114.58 118.39 1fa3 h GLU 22 Ca 0.08 0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.26 1fa3 h GLU 22 Cb 0.16 0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 28.73 1fa3 h GLU 22 CO -0.01 -0.06 0.49 1.49 -1.18 0.00 0.00 179.01 179.75 1fa3 h GLU 23 N -0.09 1.08 -0.77 1.92 4.22 -0.70 0.19 114.58 120.42 1fa3 h GLU 23 Ca 0.10 -0.09 0.07 0.00 0.08 0.00 0.00 59.36 59.52 1fa3 h GLU 23 Cb 0.25 -0.23 -0.06 0.00 0.50 0.00 0.00 28.75 29.20 1fa3 h GLU 23 CO -0.24 0.75 0.45 -0.91 -2.18 0.00 0.00 179.01 176.88 1fa3 h ASN 24 N 1.10 0.67 -0.80 1.04 2.35 0.09 0.25 115.58 120.28 1fa3 h ASN 24 Ca 0.29 0.03 -0.05 0.00 -0.55 0.00 0.00 56.30 56.02 1fa3 h ASN 24 Cb -0.06 -0.10 -0.03 0.00 0.05 0.00 0.00 38.32 38.17 1fa3 h ASN 24 CO -0.06 0.42 0.31 0.50 -1.65 0.00 0.00 177.43 176.95 1fa3 h LYS 25 N 0.80 1.20 -0.32 0.81 3.11 0.10 -2.59 116.57 119.69 1fa3 h LYS 25 Ca 0.35 -0.22 -0.01 0.00 -2.81 0.00 0.00 60.65 57.95 1fa3 h LYS 25 Cb 0.23 -0.19 -0.01 0.00 -1.00 0.00 0.00 32.23 31.26 1fa3 h LYS 25 CO -0.20 0.97 0.15 0.82 -2.81 0.00 0.00 179.45 178.38 1fa3 h ILE 26 N 1.16 1.16 0.00 2.00 1.08 0.24 -3.47 117.51 119.68 1fa3 h ILE 26 Ca 0.26 -0.47 0.00 0.00 -0.39 0.00 0.00 64.86 64.27 1fa3 h ILE 26 Cb 0.23 0.89 0.00 0.00 -3.07 0.00 0.00 36.82 34.87 1fa3 h ILE 26 CO -0.02 0.17 0.00 0.61 -0.69 0.00 0.00 178.15 178.22 1fa3 n GLY 27 N -0.84 0.73 0.22 5.37 0.00 0.79 -4.92 105.19 106.54 1fa3 n GLY 27 Ca -0.02 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.06 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 2.01 0.00 -0.42 1.61 1.08 -1.88 0.95 115.11 118.46 1fa3 h GLN 28 Ca 0.00 0.00 -0.17 0.00 -1.45 0.00 0.00 58.65 57.03 1fa3 h GLN 28 Cb 0.04 0.00 -0.10 0.00 -0.05 0.00 0.00 27.48 27.36 1fa3 h GLN 28 CO 0.00 0.22 0.04 0.66 -0.95 0.00 0.00 178.83 178.80 1fa3 n TYR 29 N -4.15 1.33 -4.49 2.96 4.02 -1.26 -5.10 117.16 110.48 1fa3 n TYR 29 Ca -0.02 -1.43 0.00 0.00 -0.01 0.00 0.00 57.90 56.44 1fa3 n TYR 29 Cb 0.29 -0.51 0.00 0.00 -0.02 0.00 0.00 39.34 39.10 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 -0.93 -0.81 3.46 2.72 0.00 0.33 -4.62 105.19 105.34 1fa3 n GLY 30 Ca 0.34 -1.13 -0.43 0.00 0.00 0.00 0.00 46.02 44.79 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 3.12 -0.11 1.61 0.52 -1.26 -4.42 118.95 118.40 1fa3 s ARG 31 Ca 0.00 -0.83 -0.06 0.00 -0.52 0.00 0.00 55.73 54.31 1fa3 s ARG 31 Cb 0.00 -4.04 -0.04 0.00 0.52 0.00 0.00 34.95 31.39 1fa3 s ARG 31 CO 0.00 -1.06 0.12 -0.51 0.02 0.00 0.00 175.30 173.88 1fa3 s LEU 32 N 2.39 4.28 -0.60 2.53 1.02 -1.26 -5.06 118.68 121.99 1fa3 s LEU 32 Ca 0.14 0.42 -0.24 0.00 0.02 0.00 0.00 54.13 54.47 1fa3 s LEU 32 Cb -0.18 -2.06 0.05 0.00 0.02 0.00 0.00 46.19 44.02 1fa3 s LEU 32 CO 0.13 0.40 1.01 -0.89 0.02 0.00 0.00 176.35 177.02 1fa3 s THR 33 N -1.02 4.26 0.05 5.49 2.01 -1.26 -4.85 115.64 120.32 1fa3 s THR 33 Ca 0.15 0.20 -0.37 0.00 0.31 0.00 0.00 61.69 61.98 1fa3 s THR 33 Cb -0.12 -4.63 -0.16 0.00 0.01 0.00 0.00 72.50 67.59 1fa3 s THR 33 CO 0.04 -1.30 1.41 0.33 -0.69 0.00 0.00 174.62 174.42 1fa3 n PHE 34 N 7.82 1.66 -0.04 4.92 -0.00 -1.26 -0.42 117.46 130.14 1fa3 n PHE 34 Ca 0.01 0.58 -0.04 0.00 -0.00 0.00 0.00 57.45 58.00 1fa3 n PHE 34 Cb 0.47 -2.37 -0.01 0.00 -0.00 0.00 0.00 39.48 37.57 1fa3 n PHE 34 CO 0.00 0.00 0.00 -1.71 -0.00 0.00 0.00 176.76 175.05 1fa3 n ASN 35 N 2.96 1.00 -3.71 -2.13 2.85 0.39 -4.86 115.26 111.76 1fa3 n ASN 35 Ca 0.19 0.17 -0.03 0.00 -0.11 0.00 0.00 54.58 54.80 1fa3 n ASN 35 Cb 0.20 -0.57 -0.01 0.00 1.24 0.00 0.00 39.78 40.64 1fa3 n ASN 35 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 1fa3 s LYS 36 N -1.98 1.11 0.08 1.20 0.00 -1.05 -5.03 119.74 114.07 1fa3 s LYS 36 Ca -0.14 -0.62 -0.02 0.00 0.00 0.00 0.00 55.97 55.19 1fa3 s LYS 36 Cb 0.02 0.37 -0.05 0.00 0.00 0.00 0.00 37.83 38.18 1fa3 s LYS 36 CO 0.20 -0.51 0.26 0.54 0.00 0.00 0.00 175.35 175.85 1fa3 s VAL 37 N -3.10 5.32 0.22 1.79 0.11 -1.26 -0.29 120.40 123.19 1fa3 s VAL 37 Ca 0.13 -0.22 0.00 0.00 -2.93 0.00 0.00 61.98 58.97 1fa3 s VAL 37 Cb -0.01 -3.62 -0.04 0.00 -1.53 0.00 0.00 36.38 31.18 1fa3 s VAL 37 CO 0.02 0.13 0.13 0.27 -3.33 0.00 0.00 175.10 172.32 1fa3 s ILE 38 N -1.53 0.12 0.69 7.04 -4.36 -0.00 -4.91 121.20 118.25 1fa3 s ILE 38 Ca 0.36 -2.00 -0.16 0.00 -0.26 0.00 0.00 60.65 58.59 1fa3 s ILE 38 Cb -0.13 -2.53 0.02 0.00 1.25 0.00 0.00 42.46 41.08 1fa3 s ILE 38 CO 0.26 0.00 1.24 0.00 0.24 0.00 0.00 174.94 176.67 1fa3 s ARG 39 N -4.08 2.32 0.53 0.37 1.70 -1.26 -3.68 118.95 114.85 1fa3 s ARG 39 Ca 0.39 1.87 -0.18 0.00 -0.47 0.00 0.00 55.73 57.34 1fa3 s ARG 39 Cb 0.07 -1.84 -0.07 0.00 -0.57 0.00 0.00 34.95 32.54 1fa3 s ARG 39 CO 0.14 -1.72 1.04 -1.25 -1.08 0.00 0.00 175.30 172.42 1fa3 s PRO 40 N -3.69 3.64 -0.27 3.89 0.04 -1.26 -4.81 135.00 132.54 1fa3 s PRO 40 Ca 0.77 1.25 -0.02 0.00 0.04 0.00 0.00 61.00 63.04 1fa3 s PRO 40 Cb -0.32 -2.08 0.11 0.00 0.04 0.00 0.00 34.50 32.26 1fa3 s PRO 40 CO 0.42 -0.55 0.21 0.00 0.04 0.00 0.00 177.00 177.12 1fa3 s MET 42 N 2.24 1.42 0.24 0.00 0.00 -0.10 -0.71 119.30 122.38 1fa3 s MET 42 Ca 0.09 -0.49 0.12 0.00 0.00 0.00 0.00 55.69 55.40 1fa3 s MET 42 Cb -0.15 -1.27 -0.05 0.00 0.00 0.00 0.00 34.83 33.36 1fa3 s MET 42 CO -0.31 0.21 -0.21 -1.59 0.00 0.00 0.00 175.02 173.12 1fa3 s LYS 43 N 0.03 1.62 -0.04 4.11 -2.85 0.36 -0.35 119.74 122.63 1fa3 s LYS 43 Ca -0.02 -1.65 -0.10 0.00 -1.00 0.00 0.00 55.97 53.20 1fa3 s LYS 43 Cb -0.10 -1.81 0.02 0.00 -2.06 0.00 0.00 37.83 33.87 1fa3 s LYS 43 CO 0.01 0.36 0.22 0.21 0.10 0.00 0.00 175.35 176.25 1fa3 s LYS 44 N -3.12 0.46 0.10 1.78 2.20 -0.10 -1.03 119.74 120.02 1fa3 s LYS 44 Ca 0.26 -0.08 -0.30 0.00 -0.36 0.00 0.00 55.97 55.49 1fa3 s LYS 44 Cb -0.06 0.20 -0.06 0.00 -1.51 0.00 0.00 37.83 36.40 1fa3 s LYS 44 CO 0.13 -0.10 1.11 0.99 -0.36 0.00 0.00 175.35 177.11 1fa3 s THR 45 N -0.81 4.14 -0.28 3.43 2.01 -1.26 -0.60 115.64 122.27 1fa3 s THR 45 Ca -0.09 1.66 -0.07 0.00 0.31 0.00 0.00 61.69 63.50 1fa3 s THR 45 Cb -0.05 -4.06 -0.00 0.00 0.01 0.00 0.00 72.50 68.40 1fa3 s THR 45 CO 0.02 0.20 0.08 -0.63 -0.69 0.00 0.00 174.62 173.59 1fa3 s ILE 46 N 0.49 4.10 0.29 1.82 1.09 0.50 -4.14 121.20 125.35 1fa3 s ILE 46 Ca 0.53 -0.52 -0.07 0.00 -1.10 0.00 0.00 60.65 59.50 1fa3 s ILE 46 Cb -0.28 -3.05 -0.00 0.00 -1.06 0.00 0.00 42.46 38.07 1fa3 s ILE 46 CO 0.31 0.16 0.44 -0.72 -0.10 0.00 0.00 174.94 175.04 1fa3 s TYR 47 N 1.54 0.77 0.10 3.97 1.13 -1.26 -1.02 117.35 122.59 1fa3 s TYR 47 Ca 0.04 -1.06 0.05 0.00 -1.41 0.00 0.00 57.07 54.68 1fa3 s TYR 47 Cb -0.16 -0.01 -0.04 0.00 -1.10 0.00 0.00 41.96 40.65 1fa3 s TYR 47 CO 0.03 -1.03 -0.12 -1.21 -2.51 0.00 0.00 175.55 170.71 1fa3 s GLU 48 N -3.55 0.90 -0.07 -3.49 2.02 -0.94 -4.92 118.70 108.66 1fa3 s GLU 48 Ca 0.28 -1.16 -0.04 0.00 0.02 0.00 0.00 54.97 54.06 1fa3 s GLU 48 Cb 0.00 -0.69 -0.01 0.00 0.10 0.00 0.00 34.13 33.53 1fa3 s GLU 48 CO 0.15 0.12 -0.08 -0.97 0.02 0.00 0.00 175.26 174.49 1fa3 h ASN 49 N 3.62 0.00 0.00 -0.19 -0.73 -1.88 -1.78 115.58 114.63 1fa3 h ASN 49 Ca -0.38 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.79 1fa3 h ASN 49 Cb 1.19 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.78 1fa3 h ASN 49 CO 0.51 0.38 0.00 -0.62 -0.37 0.00 0.00 177.43 177.33 1fa3 n GLU 50 N -3.47 0.00 0.00 6.67 4.71 -1.26 -0.33 120.64 126.96 1fa3 n GLU 50 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.12 1fa3 n GLU 50 Cb 0.13 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.56 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1fa3 n GLY 51 N 0.00 2.05 2.08 0.62 0.00 -1.26 -4.85 105.19 103.83 1fa3 n GLY 51 Ca 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.46 1fa3 n GLY 51 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1fa3 n PHE 52 N 0.00 -3.01 -3.61 1.61 3.72 0.55 -5.16 117.46 111.56 1fa3 n PHE 52 Ca 0.00 0.58 -0.08 0.00 -0.05 0.00 0.00 57.45 57.90 1fa3 n PHE 52 Cb 0.00 1.70 -0.06 0.00 -0.94 0.00 0.00 39.48 40.18 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 -1.38 0.45 -0.30 -1.08 1.04 -1.09 -4.67 118.95 111.91 1fa3 s ARG 53 Ca 0.00 0.26 -0.07 0.00 -1.04 0.00 0.00 55.73 54.88 1fa3 s ARG 53 Cb 0.00 0.21 0.17 0.00 -2.04 0.00 0.00 34.95 33.29 1fa3 s ARG 53 CO 0.00 -0.11 0.70 -2.00 -0.04 0.00 0.00 175.30 173.85 1fa3 s GLU 54 N -0.58 0.51 -0.05 3.89 2.12 -0.67 -4.98 118.70 118.94 1fa3 s GLU 54 Ca 0.02 1.06 -0.30 0.00 0.36 0.00 0.00 54.97 56.11 1fa3 s GLU 54 Cb -0.02 0.62 -0.04 0.00 0.26 0.00 0.00 34.13 34.94 1fa3 s GLU 54 CO -0.04 -0.39 1.41 0.42 -0.54 0.00 0.00 175.26 176.12 1fa3 s ILE 55 N 2.84 3.85 -0.21 -3.70 1.01 -1.26 -2.21 121.20 121.51 1fa3 s ILE 55 Ca 0.07 1.15 0.09 0.00 0.00 0.00 0.00 60.65 61.97 1fa3 s ILE 55 Cb -0.13 -3.74 -0.20 0.00 0.01 0.00 0.00 42.46 38.41 1fa3 s ILE 55 CO -0.19 -0.04 -0.07 0.29 0.00 0.00 0.00 174.94 174.93 1fa3 n LYS 56 N 5.96 0.78 -0.32 2.79 5.02 -0.37 -4.80 118.16 127.22 1fa3 n LYS 56 Ca 0.14 0.06 0.00 0.00 -2.02 0.00 0.00 58.31 56.49 1fa3 n LYS 56 Cb 0.44 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 33.97 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 2.09 1.26 3.08 0.72 0.00 -0.19 -0.59 105.19 111.57 1fa3 n GLY 57 Ca -0.36 -0.68 -0.07 0.00 0.00 0.00 0.00 46.02 44.91 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 -2.60 0.50 0.07 1.61 1.51 0.39 -0.37 117.35 118.46 1fa3 s TYR 58 Ca 0.00 -1.00 0.08 0.00 -1.01 0.00 0.00 57.07 55.14 1fa3 s TYR 58 Cb 0.00 -0.37 -0.03 0.00 -0.11 0.00 0.00 41.96 41.45 1fa3 s TYR 58 CO 0.00 -0.35 -0.22 -1.21 -1.11 0.00 0.00 175.55 172.66 1fa3 s GLU 59 N -3.63 1.33 -0.17 -0.62 2.02 0.23 -1.07 118.70 116.78 1fa3 s GLU 59 Ca 0.04 -1.08 -0.03 0.00 0.02 0.00 0.00 54.97 53.92 1fa3 s GLU 59 Cb 0.06 -1.54 0.06 0.00 0.10 0.00 0.00 34.13 32.80 1fa3 s GLU 59 CO -0.09 0.38 0.04 0.71 0.02 0.00 0.00 175.26 176.32 1fa3 s TYR 60 N -0.96 0.83 -0.37 1.61 1.51 0.20 -0.93 117.35 119.25 1fa3 s TYR 60 Ca 0.08 -0.67 -0.13 0.00 -1.01 0.00 0.00 57.07 55.34 1fa3 s TYR 60 Cb -0.09 -0.94 0.01 0.00 -0.11 0.00 0.00 41.96 40.82 1fa3 s TYR 60 CO 0.03 -0.56 0.25 -1.14 -1.11 0.00 0.00 175.55 173.02 1fa3 s GLN 61 N 1.92 3.17 0.01 -0.62 -0.44 0.53 -0.62 119.66 123.62 1fa3 s GLN 61 Ca 0.00 -0.87 0.00 0.00 -2.50 0.00 0.00 55.36 52.00 1fa3 s GLN 61 Cb -0.16 -3.83 -0.01 0.00 -1.64 0.00 0.00 33.01 27.36 1fa3 s GLN 61 CO -0.08 -0.60 -0.02 -0.48 0.50 0.00 0.00 175.29 174.61 1fa3 s LEU 62 N 1.67 2.15 -0.33 3.68 0.05 0.06 -0.93 118.68 125.03 1fa3 s LEU 62 Ca 0.05 -0.32 -0.13 0.00 0.05 0.00 0.00 54.13 53.77 1fa3 s LEU 62 Cb -0.18 0.05 -0.02 0.00 -2.05 0.00 0.00 46.19 43.99 1fa3 s LEU 62 CO 0.09 -0.19 0.26 -0.31 -0.55 0.00 0.00 176.35 175.65 1fa3 s TYR 63 N -0.94 3.23 -0.14 3.48 1.51 -1.10 -0.50 117.35 122.90 1fa3 s TYR 63 Ca -0.10 -0.13 -0.01 0.00 -1.01 0.00 0.00 57.07 55.82 1fa3 s TYR 63 Cb -0.06 -2.50 -0.02 0.00 -0.11 0.00 0.00 41.96 39.27 1fa3 s TYR 63 CO -0.01 -0.35 -0.12 0.54 -1.11 0.00 0.00 175.55 174.51 1fa3 s VAL 64 N 1.78 3.14 -0.28 0.71 0.11 0.58 -0.82 120.40 125.63 1fa3 s VAL 64 Ca 0.07 -0.62 -0.23 0.00 -2.93 0.00 0.00 61.98 58.27 1fa3 s VAL 64 Cb -0.17 -2.33 -0.01 0.00 -1.53 0.00 0.00 36.38 32.34 1fa3 s VAL 64 CO 0.11 0.51 0.74 -0.31 -3.33 0.00 0.00 175.10 172.83 1fa3 s TYR 65 N 0.44 3.25 -0.07 1.54 2.02 0.60 -0.60 117.35 124.53 1fa3 s TYR 65 Ca -0.09 0.87 0.02 0.00 -0.37 0.00 0.00 57.07 57.50 1fa3 s TYR 65 Cb -0.16 -3.06 0.02 0.00 -0.40 0.00 0.00 41.96 38.36 1fa3 s TYR 65 CO 0.05 -0.46 -0.10 0.00 -1.57 0.00 0.00 175.55 173.46 1fa3 s ALA 66 N 2.78 1.17 -1.54 3.71 0.00 -0.03 -0.46 121.76 127.38 1fa3 s ALA 66 Ca 0.31 -0.36 -0.13 0.00 0.00 0.00 0.00 51.96 51.77 1fa3 s ALA 66 Cb -0.15 -0.57 0.09 0.00 0.00 0.00 0.00 23.12 22.49 1fa3 s ALA 66 CO 0.10 0.04 0.92 0.45 0.00 0.00 0.00 175.76 177.28 1fa3 n SER 67 N 3.96 -4.20 -2.88 0.00 2.88 0.44 -0.72 113.62 113.10 1fa3 n SER 67 Ca -0.22 -0.82 -0.18 0.00 -1.33 0.00 0.00 58.87 56.32 1fa3 n SER 67 Cb 0.51 -3.71 -0.00 0.00 -0.75 0.00 0.00 64.21 60.26 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 -2.83 -4.03 -4.11 -3.46 2.03 -1.26 -4.98 116.55 97.90 1fa3 n ASP 68 Ca 0.01 -0.09 -0.27 0.00 0.52 0.00 0.00 54.79 54.95 1fa3 n ASP 68 Cb 0.54 -3.37 -0.17 0.00 -0.72 0.00 0.00 41.12 37.40 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 -5.51 2.14 -0.11 -0.67 -0.14 0.10 -5.13 119.74 110.43 1fa3 s LYS 69 Ca 0.20 -0.60 -0.21 0.00 -1.36 0.00 0.00 55.97 54.00 1fa3 s LYS 69 Cb -0.10 -1.72 -0.04 0.00 -1.68 0.00 0.00 37.83 34.29 1fa3 s LYS 69 CO 0.24 0.13 0.59 -1.17 -0.76 0.00 0.00 175.35 174.38 1fa3 s LEU 70 N 0.42 4.27 0.13 3.17 2.96 -1.26 -0.85 118.68 127.51 1fa3 s LEU 70 Ca -0.13 0.96 0.08 0.00 -0.22 0.00 0.00 54.13 54.82 1fa3 s LEU 70 Cb -0.16 -2.88 -0.04 0.00 0.50 0.00 0.00 46.19 43.62 1fa3 s LEU 70 CO 0.05 -0.09 -0.19 -0.36 -1.32 0.00 0.00 176.35 174.43 1fa3 s PHE 71 N 0.93 1.78 -0.13 5.38 0.40 0.23 -0.56 117.98 125.99 1fa3 s PHE 71 Ca 0.31 -0.45 -0.18 0.00 -0.60 0.00 0.00 56.93 56.02 1fa3 s PHE 71 Cb -0.16 -0.93 -0.04 0.00 0.51 0.00 0.00 43.02 42.39 1fa3 s PHE 71 CO 0.13 0.25 0.45 0.50 0.70 0.00 0.00 175.22 177.26 1fa3 s ARG 72 N -2.31 4.31 -0.10 0.44 3.52 0.45 -0.30 118.95 124.96 1fa3 s ARG 72 Ca 0.10 0.39 0.03 0.00 -0.13 0.00 0.00 55.73 56.12 1fa3 s ARG 72 Cb -0.08 -3.45 -0.01 0.00 -1.56 0.00 0.00 34.95 29.85 1fa3 s ARG 72 CO 0.05 0.14 -0.18 0.00 -0.81 0.00 0.00 175.30 174.50 1fa3 s ALA 73 N 0.70 2.44 -0.35 6.12 0.00 0.35 -0.59 121.76 130.44 1fa3 s ALA 73 Ca 0.24 -0.95 -0.04 0.00 0.00 0.00 0.00 51.96 51.21 1fa3 s ALA 73 Cb -0.15 -0.99 0.06 0.00 0.00 0.00 0.00 23.12 22.05 1fa3 s ALA 73 CO 0.09 0.34 0.10 0.34 0.00 0.00 0.00 175.76 176.63 1fa3 s ASP 74 N 0.08 5.17 0.13 0.00 2.15 0.34 -0.76 116.67 123.78 1fa3 s ASP 74 Ca -0.08 -1.41 0.02 0.00 0.43 0.00 0.00 52.55 51.52 1fa3 s ASP 74 Cb -0.15 -1.81 -0.04 0.00 -0.30 0.00 0.00 42.92 40.62 1fa3 s ASP 74 CO 0.05 -0.36 0.26 -0.63 -0.17 0.00 0.00 175.17 174.32 1fa3 s ILE 75 N 1.29 5.27 0.14 4.11 -1.09 0.21 -0.32 121.20 130.81 1fa3 s ILE 75 Ca -0.01 -0.66 0.04 0.00 -2.23 0.00 0.00 60.65 57.80 1fa3 s ILE 75 Cb -0.21 -3.68 -0.04 0.00 -1.58 0.00 0.00 42.46 36.95 1fa3 s ILE 75 CO -0.00 -0.05 -0.10 -0.55 -1.23 0.00 0.00 174.94 173.02 1fa3 s SER 76 N -3.08 1.68 -0.10 3.58 0.15 0.53 -0.63 113.70 115.83 1fa3 s SER 76 Ca 0.34 -1.01 -0.00 0.00 0.70 0.00 0.00 55.95 55.98 1fa3 s SER 76 Cb -0.11 0.01 0.02 0.00 -1.71 0.00 0.00 66.02 64.23 1fa3 s SER 76 CO 0.28 -0.35 -0.08 -0.70 1.20 0.00 0.00 173.24 173.59 1fa3 s GLU 77 N -3.76 1.44 -0.26 5.44 -6.30 -0.24 -1.82 118.70 113.21 1fa3 s GLU 77 Ca 0.16 -0.24 -0.26 0.00 -2.50 0.00 0.00 54.97 52.13 1fa3 s GLU 77 Cb 0.03 -1.47 0.00 0.00 0.00 0.00 0.00 34.13 32.69 1fa3 s GLU 77 CO -0.00 -0.21 0.88 -0.51 0.02 0.00 0.00 175.26 175.44 1fa3 s ASP 78 N 1.53 6.86 0.08 -1.70 1.01 0.26 -0.46 116.67 124.24 1fa3 s ASP 78 Ca 0.01 1.02 -0.35 0.00 0.71 0.00 0.00 52.55 53.95 1fa3 s ASP 78 Cb -0.13 -2.46 -0.18 0.00 1.01 0.00 0.00 42.92 41.16 1fa3 s ASP 78 CO -0.06 -0.60 1.59 0.22 0.21 0.00 0.00 175.17 176.54 1fa3 h TYR 79 N 7.77 -1.11 -0.29 4.23 3.20 -1.17 0.25 116.97 129.86 1fa3 h TYR 79 Ca -0.22 -0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.54 1fa3 h TYR 79 Cb 1.08 0.39 -0.01 0.00 1.54 0.00 0.00 36.73 39.74 1fa3 h TYR 79 CO 0.77 -0.63 -0.19 -0.22 -1.64 0.00 0.00 178.16 176.24 1fa3 h LYS 80 N -1.04 0.64 -0.02 1.82 3.64 -1.87 -2.77 116.57 116.98 1fa3 h LYS 80 Ca -0.09 -0.30 -0.08 0.00 -1.27 0.00 0.00 60.65 58.91 1fa3 h LYS 80 Cb 0.84 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.64 1fa3 h LYS 80 CO 0.09 0.90 -0.36 1.15 -2.27 0.00 0.00 179.45 178.96 1fa3 h THR 81 N 0.38 1.27 -6.08 1.00 2.02 -1.90 -3.47 112.91 106.13 1fa3 h THR 81 Ca 0.06 -1.27 -0.42 0.00 0.77 0.00 0.00 66.41 65.55 1fa3 h THR 81 Cb 0.73 1.66 0.05 0.00 -1.74 0.00 0.00 68.15 68.86 1fa3 h THR 81 CO 0.05 0.36 -0.81 0.54 0.37 0.00 0.00 175.52 176.04 1fa3 n ARG 82 N -4.10 -5.30 -4.82 6.66 1.74 0.87 -5.01 116.66 106.70 1fa3 n ARG 82 Ca -0.02 0.64 -0.25 0.00 -0.77 0.00 0.00 57.85 57.46 1fa3 n ARG 82 Cb 0.40 -5.32 -0.15 0.00 -1.02 0.00 0.00 32.46 26.37 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 1fa3 s GLY 83 N -4.14 0.84 0.62 -0.13 0.00 -1.14 -4.96 107.32 98.42 1fa3 s GLY 83 Ca 0.14 -0.73 -0.00 0.00 0.00 0.00 0.00 44.72 44.13 1fa3 s GLY 83 CO 0.80 -0.59 0.87 0.50 0.00 0.00 0.00 173.10 174.68 1fa3 s ARG 84 N -0.37 2.21 -0.27 2.90 1.81 -1.26 -0.57 118.95 123.40 1fa3 s ARG 84 Ca 0.06 -0.86 -0.26 0.00 -1.72 0.00 0.00 55.73 52.95 1fa3 s ARG 84 Cb -0.07 -2.41 0.17 0.00 -0.45 0.00 0.00 34.95 32.19 1fa3 s ARG 84 CO -0.00 -1.02 1.28 -1.59 -0.68 0.00 0.00 175.30 173.29 1fa3 s LYS 85 N -4.94 0.23 -0.12 3.54 -2.85 -0.75 -4.93 119.74 109.92 1fa3 s LYS 85 Ca 0.61 0.19 -0.30 0.00 -1.00 0.00 0.00 55.97 55.48 1fa3 s LYS 85 Cb -0.09 0.11 -0.01 0.00 -2.06 0.00 0.00 37.83 35.78 1fa3 s LYS 85 CO 0.41 -0.04 1.04 -1.17 0.10 0.00 0.00 175.35 175.69 1fa3 s LEU 86 N -0.27 4.23 -0.11 2.77 2.96 -1.26 -0.35 118.68 126.65 1fa3 s LEU 86 Ca 0.06 1.55 -0.03 0.00 -0.22 0.00 0.00 54.13 55.49 1fa3 s LEU 86 Cb -0.04 -3.55 -0.01 0.00 0.50 0.00 0.00 46.19 43.09 1fa3 s LEU 86 CO -0.10 -0.50 -0.04 -0.07 -1.32 0.00 0.00 176.35 174.32 1fa3 h LEU 87 N 8.28 0.00 -7.85 -0.68 3.38 -0.98 -3.47 115.31 113.98 1fa3 h LEU 87 Ca -0.30 -0.01 -0.15 0.00 0.09 0.00 0.00 57.88 57.51 1fa3 h LEU 87 Cb 1.14 0.00 -0.20 0.00 0.09 0.00 0.00 40.66 41.68 1fa3 h LEU 87 CO 0.88 0.57 -0.58 -0.13 0.09 0.00 0.00 178.44 179.27 1fa3 s ARG 88 N -1.73 0.43 -0.08 1.13 0.52 -0.91 -5.02 118.95 113.29 1fa3 s ARG 88 Ca -0.04 -0.52 -0.00 0.00 -0.52 0.00 0.00 55.73 54.65 1fa3 s ARG 88 Cb 0.01 0.17 0.02 0.00 0.52 0.00 0.00 34.95 35.67 1fa3 s ARG 88 CO 0.06 -0.09 -0.05 0.12 0.02 0.00 0.00 175.30 175.36 1fa3 s PHE 89 N -1.53 1.11 0.04 -0.53 5.36 -1.26 -0.51 117.98 120.66 1fa3 s PHE 89 Ca -0.14 -0.46 0.04 0.00 -0.96 0.00 0.00 56.93 55.41 1fa3 s PHE 89 Cb -0.08 -0.99 -0.02 0.00 -0.34 0.00 0.00 43.02 41.59 1fa3 s PHE 89 CO 0.00 -0.38 -0.11 -0.80 -1.46 0.00 0.00 175.22 172.47 1fa3 s ASN 90 N 1.58 1.27 0.00 6.13 -0.87 0.24 -5.01 114.94 118.29 1fa3 s ASN 90 Ca 0.01 -0.44 0.00 0.00 -1.57 0.00 0.00 52.86 50.86 1fa3 s ASN 90 Cb -0.13 -0.06 0.00 0.00 -0.02 0.00 0.00 41.25 41.04 1fa3 s ASN 90 CO -0.05 -0.04 0.00 0.61 -2.57 0.00 0.00 177.10 175.05 1fa3 n GLY 91 N 1.89 0.82 3.76 0.66 0.00 -1.26 -0.41 105.19 110.64 1fa3 n GLY 91 Ca -0.19 -1.83 -0.37 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 -2.00 3.21 -0.03 1.61 0.04 -1.26 -5.06 135.00 131.52 1fa3 s PRO 92 Ca 0.00 1.98 -0.02 0.00 0.04 0.00 0.00 61.00 63.01 1fa3 s PRO 92 Cb 0.00 -2.17 0.02 0.00 0.04 0.00 0.00 34.50 32.38 1fa3 s PRO 92 CO 0.00 -1.05 0.07 0.14 0.04 0.00 0.00 177.00 176.19 1fa3 s VAL 93 N -1.46 -0.02 0.87 -0.36 -7.23 0.27 -4.99 120.40 107.48 1fa3 s VAL 93 Ca 0.72 0.08 -0.11 0.00 -1.81 0.00 0.00 61.98 60.86 1fa3 s VAL 93 Cb -0.34 -0.11 0.11 0.00 0.56 0.00 0.00 36.38 36.60 1fa3 s VAL 93 CO 0.39 0.03 1.09 -2.16 -0.31 0.00 0.00 175.10 174.15 1fa3 s PRO 94 N 0.47 1.50 0.63 4.82 0.04 -1.26 -4.40 135.00 136.80 1fa3 s PRO 94 Ca -0.04 0.85 -0.16 0.00 0.04 0.00 0.00 61.00 61.69 1fa3 s PRO 94 Cb -0.05 -1.83 -0.01 0.00 0.04 0.00 0.00 34.50 32.64 1fa3 s PRO 94 CO -0.02 -2.08 1.13 -1.25 0.04 0.00 0.00 177.00 174.82 1fa3 s PRO 95 N -4.95 2.91 0.00 0.56 0.04 -1.26 -5.07 135.00 127.22 1fa3 s PRO 95 Ca 0.63 1.49 0.11 0.00 0.04 0.00 0.00 61.00 63.27 1fa3 s PRO 95 Cb -0.17 -1.96 0.66 0.00 0.04 0.00 0.00 34.50 33.07 1fa3 s PRO 95 CO 0.56 -1.18 1.10 -0.35 0.04 0.00 0.00 177.00 177.17