#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 0.65 -0.30 1.61 2.02 -1.26 -5.04 118.70 116.38 1fa3 s GLU 2 Ca 0.00 -1.39 -0.02 0.00 0.02 0.00 0.00 54.97 53.58 1fa3 s GLU 2 Cb 0.00 -1.46 0.18 0.00 0.10 0.00 0.00 34.13 32.95 1fa3 s GLU 2 CO 0.00 -1.19 0.59 -0.46 0.02 0.00 0.00 175.26 174.21 1fa3 s TRP 3 N 1.01 -1.53 0.15 1.61 -0.00 -1.26 -2.50 118.94 116.42 1fa3 s TRP 3 Ca 0.17 1.69 -0.25 0.00 -0.00 0.00 0.00 56.10 57.72 1fa3 s TRP 3 Cb -0.23 0.54 0.06 0.00 -0.00 0.00 0.00 33.47 33.85 1fa3 s TRP 3 CO -0.01 -0.85 0.84 -2.00 -0.00 0.00 0.00 176.95 174.93 1fa3 s GLU 4 N 2.84 1.27 0.36 5.86 2.56 -1.20 -5.03 118.70 125.35 1fa3 s GLU 4 Ca 0.19 -0.64 -0.27 0.00 0.00 0.00 0.00 54.97 54.25 1fa3 s GLU 4 Cb -0.15 0.47 -0.09 0.00 2.00 0.00 0.00 34.13 36.36 1fa3 s GLU 4 CO -0.20 -0.57 1.25 0.42 -0.56 0.00 0.00 175.26 175.59 1fa3 s ILE 5 N -3.46 2.88 0.22 -3.70 1.09 -1.26 -2.68 121.20 114.29 1fa3 s ILE 5 Ca 0.09 0.82 0.10 0.00 -1.10 0.00 0.00 60.65 60.56 1fa3 s ILE 5 Cb -0.02 -3.50 -0.05 0.00 -1.06 0.00 0.00 42.46 37.83 1fa3 s ILE 5 CO -0.01 0.15 -0.19 0.27 -0.10 0.00 0.00 174.94 175.06 1fa3 s ILE 6 N -1.24 2.13 0.51 2.92 -5.25 -0.01 -4.95 121.20 115.31 1fa3 s ILE 6 Ca 0.53 -2.19 -0.21 0.00 -0.99 0.00 0.00 60.65 57.79 1fa3 s ILE 6 Cb -0.36 -2.10 -0.07 0.00 2.95 0.00 0.00 42.46 42.88 1fa3 s ILE 6 CO 0.47 -0.38 1.14 -1.81 -1.79 0.00 0.00 174.94 172.57 1fa3 s ASP 7 N -3.13 5.93 0.12 4.36 1.11 -1.26 -4.59 116.67 119.20 1fa3 s ASP 7 Ca 0.23 2.22 -0.25 0.00 0.18 0.00 0.00 52.55 54.93 1fa3 s ASP 7 Cb -0.05 -2.59 -0.07 0.00 1.07 0.00 0.00 42.92 41.29 1fa3 s ASP 7 CO 0.10 -1.08 0.78 0.27 1.18 0.00 0.00 175.17 176.43 1fa3 s ILE 8 N -1.69 4.51 -1.67 0.77 -5.25 -1.26 -4.69 121.20 111.92 1fa3 s ILE 8 Ca 0.69 1.70 0.00 0.00 -0.99 0.00 0.00 60.65 62.05 1fa3 s ILE 8 Cb -0.25 -4.14 0.00 0.00 2.95 0.00 0.00 42.46 41.02 1fa3 s ILE 8 CO 0.30 0.45 0.00 0.61 -1.79 0.00 0.00 174.94 174.51 1fa3 n GLY 9 N 1.93 -1.34 0.30 6.27 0.00 -1.26 -4.99 105.19 106.10 1fa3 n GLY 9 Ca -0.04 -0.97 0.04 0.00 0.00 0.00 0.00 46.02 45.06 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 0.68 0.18 1.61 0.13 -1.98 0.17 132.00 132.79 1fa3 h PRO 10 Ca 0.00 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 65.09 1fa3 h PRO 10 Cb 0.00 -0.15 -0.01 0.00 0.13 0.00 0.00 31.00 30.96 1fa3 h PRO 10 CO 0.00 0.45 -0.16 0.35 -0.23 0.00 0.00 178.00 178.41 1fa3 h PHE 11 N 0.70 -0.41 -0.50 1.56 3.57 -1.96 0.20 116.94 120.09 1fa3 h PHE 11 Ca 0.41 0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.82 1fa3 h PHE 11 Cb 0.47 0.16 -0.02 0.00 2.79 0.00 0.00 35.95 39.35 1fa3 h PHE 11 CO -0.08 -0.24 -0.05 1.15 -2.23 0.00 0.00 178.31 176.86 1fa3 h THR 12 N -0.36 1.27 -0.06 4.41 2.02 -1.60 -1.03 112.91 117.55 1fa3 h THR 12 Ca -0.00 -1.16 0.02 0.00 0.77 0.00 0.00 66.41 66.04 1fa3 h THR 12 Cb 0.33 1.01 -0.02 0.00 -1.74 0.00 0.00 68.15 67.72 1fa3 h THR 12 CO -0.03 0.41 -0.07 1.56 0.37 0.00 0.00 175.52 177.76 1fa3 h GLN 13 N 0.78 -0.09 -0.33 6.66 4.20 -0.63 0.85 115.11 126.55 1fa3 h GLN 13 Ca 0.14 0.01 0.07 0.00 0.06 0.00 0.00 58.65 58.92 1fa3 h GLN 13 Cb 0.59 0.02 -0.08 0.00 0.30 0.00 0.00 27.48 28.31 1fa3 h GLN 13 CO 0.04 -0.06 -0.34 -0.97 -0.67 0.00 0.00 178.83 176.83 1fa3 h ASN 14 N -0.09 -1.10 -0.67 1.46 -0.73 -0.17 0.30 115.58 114.58 1fa3 h ASN 14 Ca 0.05 0.18 0.08 0.00 1.87 0.00 0.00 56.30 58.48 1fa3 h ASN 14 Cb 0.16 0.50 -0.06 0.00 0.27 0.00 0.00 38.32 39.19 1fa3 h ASN 14 CO -0.12 -0.34 0.34 -0.07 -0.37 0.00 0.00 177.43 176.87 1fa3 h LEU 15 N -0.30 0.45 0.25 0.34 3.38 -0.91 0.85 115.31 119.38 1fa3 h LEU 15 Ca 0.15 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.17 1fa3 h LEU 15 Cb 0.55 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 1fa3 h LEU 15 CO -0.49 0.27 -0.19 1.23 0.09 0.00 0.00 178.44 179.35 1fa3 h GLY 16 N 0.60 -0.46 0.59 0.83 0.00 0.82 0.10 103.07 105.55 1fa3 h GLY 16 Ca 0.32 0.22 0.05 0.00 0.00 0.00 0.00 47.33 47.92 1fa3 h GLY 16 CO -0.24 -0.19 0.10 0.50 0.00 0.00 0.00 176.54 176.71 1fa3 h LYS 17 N -0.45 0.23 -0.30 4.80 6.56 -0.14 -0.35 116.57 126.91 1fa3 h LYS 17 Ca -0.01 -0.01 0.04 0.00 -1.06 0.00 0.00 60.65 59.60 1fa3 h LYS 17 Cb 0.40 -0.05 -0.04 0.00 -0.57 0.00 0.00 32.23 31.97 1fa3 h LYS 17 CO -0.01 0.15 0.08 0.35 -2.06 0.00 0.00 179.45 177.96 1fa3 h PHE 18 N 0.23 0.13 0.02 -1.35 3.57 -0.59 0.40 116.94 119.35 1fa3 h PHE 18 Ca 0.18 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.71 1fa3 h PHE 18 Cb 0.19 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.90 1fa3 h PHE 18 CO -0.17 0.04 -0.08 0.00 -2.23 0.00 0.00 178.31 175.87 1fa3 h ALA 19 N 1.21 -0.10 -0.59 2.41 0.00 -0.26 0.47 119.26 122.40 1fa3 h ALA 19 Ca 0.14 0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 1fa3 h ALA 19 Cb 0.13 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 1fa3 h ALA 19 CO -0.17 -0.58 0.14 0.28 0.00 0.00 0.00 179.25 178.92 1fa3 h VAL 20 N -0.15 1.24 -0.03 0.00 2.07 -0.75 0.20 116.25 118.84 1fa3 h VAL 20 Ca 0.03 -0.86 -0.00 0.00 0.82 0.00 0.00 66.70 66.68 1fa3 h VAL 20 Cb 0.18 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 30.59 1fa3 h VAL 20 CO -0.07 0.32 0.01 -0.78 0.02 0.00 0.00 177.57 177.08 1fa3 h ASP 21 N 0.87 0.03 -0.08 0.57 3.58 0.27 0.22 116.42 121.89 1fa3 h ASP 21 Ca 0.19 -0.09 0.01 0.00 0.42 0.00 0.00 57.03 57.56 1fa3 h ASP 21 Cb 0.32 -0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.35 1fa3 h ASP 21 CO -0.00 0.11 0.02 -0.08 -2.88 0.00 0.00 179.24 176.41 1fa3 h GLU 22 N -0.05 0.06 -0.31 0.28 4.81 -0.71 0.17 114.58 118.84 1fa3 h GLU 22 Ca 0.01 -0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.30 1fa3 h GLU 22 Cb 0.09 -0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.39 1fa3 h GLU 22 CO -0.00 0.04 -0.10 1.49 -0.73 0.00 0.00 179.01 179.71 1fa3 h GLU 23 N 0.06 -0.03 -0.27 1.92 4.22 -0.74 -0.74 114.58 119.01 1fa3 h GLU 23 Ca 0.03 0.00 0.03 0.00 0.08 0.00 0.00 59.36 59.51 1fa3 h GLU 23 Cb 0.02 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.25 1fa3 h GLU 23 CO -0.04 -0.02 0.09 -0.91 -2.18 0.00 0.00 179.01 175.95 1fa3 h ASN 24 N -0.03 0.09 -0.85 1.04 2.35 -0.20 0.24 115.58 118.22 1fa3 h ASN 24 Ca 0.15 0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.93 1fa3 h ASN 24 Cb 0.26 0.02 -0.04 0.00 0.05 0.00 0.00 38.32 38.61 1fa3 h ASN 24 CO -0.33 0.08 0.50 0.50 -1.65 0.00 0.00 177.43 176.53 1fa3 h LYS 25 N 0.20 1.16 0.09 0.81 3.64 0.19 -2.73 116.57 119.93 1fa3 h LYS 25 Ca 0.12 -0.11 -0.00 0.00 -1.27 0.00 0.00 60.65 59.39 1fa3 h LYS 25 Cb 0.09 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 31.67 1fa3 h LYS 25 CO -0.13 0.82 -0.04 0.82 -2.27 0.00 0.00 179.45 178.65 1fa3 h ILE 26 N 1.17 1.11 0.00 2.00 2.04 -0.95 -3.49 117.51 119.40 1fa3 h ILE 26 Ca 0.30 -1.36 0.00 0.00 1.00 0.00 0.00 64.86 64.80 1fa3 h ILE 26 Cb -0.03 1.91 0.00 0.00 -0.74 0.00 0.00 36.82 37.95 1fa3 h ILE 26 CO -0.06 0.30 0.00 0.61 0.00 0.00 0.00 178.15 179.01 1fa3 n GLY 27 N 0.76 0.92 0.28 5.37 0.00 0.83 -5.00 105.19 108.35 1fa3 n GLY 27 Ca -0.08 -0.05 0.04 0.00 0.00 0.00 0.00 46.02 45.93 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 2.43 0.55 -0.79 1.61 4.20 -1.88 0.62 115.11 121.85 1fa3 h GLN 28 Ca 0.00 -0.03 -0.51 0.00 0.06 0.00 0.00 58.65 58.17 1fa3 h GLN 28 Cb 0.00 -0.12 -0.29 0.00 0.30 0.00 0.00 27.48 27.37 1fa3 h GLN 28 CO 0.00 0.36 0.18 0.66 -0.67 0.00 0.00 178.83 179.36 1fa3 n TYR 29 N -4.90 2.60 -4.80 2.96 4.02 -1.26 -5.07 117.16 110.70 1fa3 n TYR 29 Ca 0.14 -2.34 0.00 0.00 -0.01 0.00 0.00 57.90 55.68 1fa3 n TYR 29 Cb 0.36 -0.88 0.00 0.00 -0.02 0.00 0.00 39.34 38.80 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 -0.94 0.81 2.97 2.72 0.00 0.21 -4.34 105.19 106.62 1fa3 n GLY 30 Ca 0.51 -0.69 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 1fa3 n GLY 30 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1fa3 n ARG 31 N 0.51 2.84 -2.44 1.61 1.74 -1.26 -4.37 116.66 115.28 1fa3 n ARG 31 Ca 0.00 -4.53 -0.40 0.00 -0.77 0.00 0.00 57.85 52.15 1fa3 n ARG 31 Cb 0.00 -2.39 -0.04 0.00 -1.02 0.00 0.00 32.46 29.00 1fa3 n ARG 31 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1fa3 s LEU 32 N -1.78 4.53 -0.53 0.55 1.43 -1.26 -5.00 118.68 116.63 1fa3 s LEU 32 Ca 0.30 2.29 -0.20 0.00 -1.03 0.00 0.00 54.13 55.50 1fa3 s LEU 32 Cb -0.01 -3.63 0.07 0.00 0.03 0.00 0.00 46.19 42.64 1fa3 s LEU 32 CO -0.08 -0.19 0.68 -0.89 0.23 0.00 0.00 176.35 176.10 1fa3 s THR 33 N -1.05 4.80 0.16 5.49 2.01 -1.26 -4.91 115.64 120.88 1fa3 s THR 33 Ca 0.45 -0.51 -0.33 0.00 0.31 0.00 0.00 61.69 61.61 1fa3 s THR 33 Cb -0.32 -4.37 -0.16 0.00 0.01 0.00 0.00 72.50 67.66 1fa3 s THR 33 CO 0.41 -0.92 1.22 0.33 -0.69 0.00 0.00 174.62 174.98 1fa3 n PHE 34 N 6.37 1.42 -0.02 4.92 -0.00 -1.26 -0.13 117.46 128.76 1fa3 n PHE 34 Ca -0.06 0.65 -0.03 0.00 -0.00 0.00 0.00 57.45 58.00 1fa3 n PHE 34 Cb 0.45 -2.31 -0.01 0.00 -0.00 0.00 0.00 39.48 37.61 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 2.15 0.77 -3.61 -2.13 2.85 0.36 -4.79 115.26 110.85 1fa3 n ASN 35 Ca 0.15 0.12 -0.06 0.00 -0.11 0.00 0.00 54.58 54.69 1fa3 n ASN 35 Cb 0.24 -0.46 -0.02 0.00 1.24 0.00 0.00 39.78 40.79 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 -1.74 0.97 -0.05 1.20 -2.85 -0.92 -5.03 119.74 111.32 1fa3 s LYS 36 Ca -0.09 -0.45 0.01 0.00 -1.00 0.00 0.00 55.97 54.44 1fa3 s LYS 36 Cb 0.01 0.39 -0.03 0.00 -2.06 0.00 0.00 37.83 36.14 1fa3 s LYS 36 CO 0.13 -0.44 -0.04 0.54 0.10 0.00 0.00 175.35 175.64 1fa3 s VAL 37 N -3.18 3.88 0.18 1.79 0.11 -1.26 -0.25 120.40 121.68 1fa3 s VAL 37 Ca 0.08 -0.50 -0.02 0.00 -2.93 0.00 0.00 61.98 58.61 1fa3 s VAL 37 Cb -0.01 -2.64 -0.04 0.00 -1.53 0.00 0.00 36.38 32.17 1fa3 s VAL 37 CO -0.04 0.53 0.14 0.27 -3.33 0.00 0.00 175.10 172.67 1fa3 s ILE 38 N -0.90 0.03 0.73 7.04 -5.25 -0.85 -4.96 121.20 117.04 1fa3 s ILE 38 Ca 0.14 -1.90 -0.15 0.00 -0.99 0.00 0.00 60.65 57.76 1fa3 s ILE 38 Cb -0.11 -2.32 0.04 0.00 2.95 0.00 0.00 42.46 43.02 1fa3 s ILE 38 CO 0.04 -0.14 1.19 0.00 -1.79 0.00 0.00 174.94 174.23 1fa3 s ARG 39 N -4.11 2.18 0.22 0.37 3.03 -1.26 -3.92 118.95 115.45 1fa3 s ARG 39 Ca 0.33 1.68 -0.30 0.00 2.03 0.00 0.00 55.73 59.47 1fa3 s ARG 39 Cb 0.06 -1.85 -0.08 0.00 -1.03 0.00 0.00 34.95 32.05 1fa3 s ARG 39 CO 0.08 -1.79 1.07 -1.25 -1.13 0.00 0.00 175.30 172.29 1fa3 s PRO 40 N -3.99 4.65 -0.13 3.89 0.04 -1.26 -4.85 135.00 133.35 1fa3 s PRO 40 Ca 0.73 1.70 0.00 0.00 0.04 0.00 0.00 61.00 63.47 1fa3 s PRO 40 Cb -0.27 -3.26 0.02 0.00 0.04 0.00 0.00 34.50 31.03 1fa3 s PRO 40 CO 0.45 0.19 -0.12 0.00 0.04 0.00 0.00 177.00 177.57 1fa3 s MET 42 N 1.47 0.13 0.02 0.00 1.75 -0.17 -0.83 119.30 121.68 1fa3 s MET 42 Ca 0.03 -0.03 0.08 0.00 -1.25 0.00 0.00 55.69 54.52 1fa3 s MET 42 Cb -0.13 -0.16 -0.02 0.00 2.84 0.00 0.00 34.83 37.36 1fa3 s MET 42 CO -0.08 0.01 -0.25 -1.59 -0.65 0.00 0.00 175.02 172.47 1fa3 s LYS 43 N 0.10 1.78 0.00 4.11 -2.85 -1.09 -0.58 119.74 121.22 1fa3 s LYS 43 Ca -0.01 -1.00 0.03 0.00 -1.00 0.00 0.00 55.97 54.00 1fa3 s LYS 43 Cb -0.02 -1.87 -0.01 0.00 -2.06 0.00 0.00 37.83 33.87 1fa3 s LYS 43 CO -0.00 0.49 -0.11 0.21 0.10 0.00 0.00 175.35 176.04 1fa3 s LYS 44 N -1.00 0.82 0.29 1.78 2.20 -0.07 -3.26 119.74 120.49 1fa3 s LYS 44 Ca 0.10 -0.45 -0.29 0.00 -0.36 0.00 0.00 55.97 54.98 1fa3 s LYS 44 Cb -0.10 -0.78 -0.09 0.00 -1.51 0.00 0.00 37.83 35.35 1fa3 s LYS 44 CO 0.01 0.21 1.04 0.99 -0.36 0.00 0.00 175.35 177.24 1fa3 s THR 45 N -0.40 3.71 -0.20 3.43 2.01 -1.04 -0.28 115.64 122.87 1fa3 s THR 45 Ca 0.03 1.64 -0.04 0.00 0.31 0.00 0.00 61.69 63.63 1fa3 s THR 45 Cb -0.05 -4.01 -0.02 0.00 0.01 0.00 0.00 72.50 68.44 1fa3 s THR 45 CO -0.00 0.33 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.59 1fa3 s ILE 46 N -1.27 3.61 0.38 1.82 1.09 0.40 -4.85 121.20 122.38 1fa3 s ILE 46 Ca 0.46 -0.43 0.08 0.00 -1.10 0.00 0.00 60.65 59.66 1fa3 s ILE 46 Cb -0.28 -2.62 -0.01 0.00 -1.06 0.00 0.00 42.46 38.48 1fa3 s ILE 46 CO 0.36 0.44 0.42 -0.31 -0.10 0.00 0.00 174.94 175.75 1fa3 s TYR 47 N 1.08 2.85 0.19 3.97 1.51 -1.26 -0.56 117.35 125.13 1fa3 s TYR 47 Ca 0.01 -0.38 0.10 0.00 -1.01 0.00 0.00 57.07 55.79 1fa3 s TYR 47 Cb -0.15 -2.11 -0.04 0.00 -0.11 0.00 0.00 41.96 39.55 1fa3 s TYR 47 CO 0.00 -0.11 -0.20 -1.21 -1.11 0.00 0.00 175.55 172.93 1fa3 s GLU 48 N -4.16 1.39 -0.08 -0.62 0.41 0.54 -4.60 118.70 111.59 1fa3 s GLU 48 Ca 0.48 -1.50 0.02 0.00 -0.41 0.00 0.00 54.97 53.57 1fa3 s GLU 48 Cb -0.07 -1.51 -0.06 0.00 -1.78 0.00 0.00 34.13 30.71 1fa3 s GLU 48 CO 0.29 0.31 -0.04 -1.71 -0.49 0.00 0.00 175.26 173.62 1fa3 n ASN 49 N 0.13 3.35 -4.31 -0.19 5.15 -1.26 -2.71 115.26 115.41 1fa3 n ASN 49 Ca -0.12 -0.03 -0.31 0.00 -0.60 0.00 0.00 54.58 53.52 1fa3 n ASN 49 Cb 0.57 0.14 -0.07 0.00 -0.53 0.00 0.00 39.78 39.89 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 -2.58 1.37 0.00 1.20 2.13 -1.26 -3.11 120.64 118.38 1fa3 n GLU 50 Ca -0.14 -2.19 0.00 0.00 0.66 0.00 0.00 57.16 55.49 1fa3 n GLU 50 Cb 0.68 -3.51 0.00 0.00 0.27 0.00 0.00 31.44 28.88 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 5.50 -1.15 1.45 8.31 0.00 -1.26 -5.00 105.19 113.03 1fa3 n GLY 51 Ca 0.46 0.47 0.00 0.00 0.00 0.00 0.00 46.02 46.94 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 0.00 -3.84 -3.23 1.61 -0.00 -1.18 -5.12 117.46 105.70 1fa3 n PHE 52 Ca 0.00 1.02 0.04 0.00 -0.00 0.00 0.00 57.45 58.51 1fa3 n PHE 52 Cb 0.00 2.71 -0.04 0.00 -0.00 0.00 0.00 39.48 42.15 1fa3 n PHE 52 CO 0.00 0.00 0.00 0.50 -0.00 0.00 0.00 176.76 177.26 1fa3 s ARG 53 N -2.00 0.01 0.09 -4.13 3.52 -1.26 -4.85 118.95 110.33 1fa3 s ARG 53 Ca 0.00 0.01 -0.26 0.00 -0.13 0.00 0.00 55.73 55.36 1fa3 s ARG 53 Cb 0.00 0.01 0.08 0.00 -1.56 0.00 0.00 34.95 33.48 1fa3 s ARG 53 CO 0.00 -0.00 0.77 -2.00 -0.81 0.00 0.00 175.30 173.26 1fa3 s GLU 54 N 1.85 1.09 0.08 5.12 2.12 -1.10 -5.02 118.70 122.83 1fa3 s GLU 54 Ca -0.01 -0.44 -0.30 0.00 0.36 0.00 0.00 54.97 54.58 1fa3 s GLU 54 Cb -0.00 0.48 -0.06 0.00 0.26 0.00 0.00 34.13 34.81 1fa3 s GLU 54 CO -0.15 -0.48 1.14 0.42 -0.54 0.00 0.00 175.26 175.65 1fa3 s ILE 55 N -3.42 4.15 -0.22 -3.70 1.01 -1.26 -0.33 121.20 117.42 1fa3 s ILE 55 Ca 0.05 1.61 0.10 0.00 0.00 0.00 0.00 60.65 62.40 1fa3 s ILE 55 Cb -0.01 -4.03 -0.21 0.00 0.01 0.00 0.00 42.46 38.21 1fa3 s ILE 55 CO -0.09 0.16 -0.03 1.17 0.00 0.00 0.00 174.94 176.15 1fa3 n LYS 56 N 3.58 0.67 0.00 2.79 4.81 0.28 -4.80 118.16 125.50 1fa3 n LYS 56 Ca 0.07 0.08 0.00 0.00 -0.87 0.00 0.00 58.31 57.59 1fa3 n LYS 56 Cb 0.47 -1.53 0.00 0.00 0.02 0.00 0.00 35.03 33.99 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1fa3 n GLY 57 N 1.97 0.93 3.14 3.14 0.00 -0.48 -0.83 105.19 113.05 1fa3 n GLY 57 Ca -0.38 -0.52 -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 -1.82 0.36 0.12 1.61 1.51 0.16 -0.45 117.35 118.84 1fa3 s TYR 58 Ca 0.00 -0.86 0.09 0.00 -1.01 0.00 0.00 57.07 55.29 1fa3 s TYR 58 Cb 0.00 -0.25 -0.04 0.00 -0.11 0.00 0.00 41.96 41.56 1fa3 s TYR 58 CO 0.00 -0.45 -0.23 -1.21 -1.11 0.00 0.00 175.55 172.55 1fa3 s GLU 59 N -3.89 1.24 -0.07 -0.62 2.02 0.62 -0.31 118.70 117.68 1fa3 s GLU 59 Ca 0.06 -1.25 -0.00 0.00 0.02 0.00 0.00 54.97 53.80 1fa3 s GLU 59 Cb 0.07 -1.58 0.02 0.00 0.10 0.00 0.00 34.13 32.74 1fa3 s GLU 59 CO -0.10 0.37 -0.03 0.71 0.02 0.00 0.00 175.26 176.22 1fa3 s TYR 60 N -1.17 0.87 -0.11 1.61 1.51 0.33 -0.90 117.35 119.50 1fa3 s TYR 60 Ca 0.10 -0.30 0.03 0.00 -1.01 0.00 0.00 57.07 55.89 1fa3 s TYR 60 Cb -0.10 -0.84 0.01 0.00 -0.11 0.00 0.00 41.96 40.92 1fa3 s TYR 60 CO 0.05 -0.31 -0.20 -1.14 -1.11 0.00 0.00 175.55 172.83 1fa3 s GLN 61 N 1.52 2.70 0.10 -0.62 0.74 0.26 -0.60 119.66 123.76 1fa3 s GLN 61 Ca -0.01 -0.75 -0.18 0.00 0.05 0.00 0.00 55.36 54.47 1fa3 s GLN 61 Cb -0.13 -2.13 0.04 0.00 1.10 0.00 0.00 33.01 31.89 1fa3 s GLN 61 CO -0.04 0.06 0.45 -0.48 -0.55 0.00 0.00 175.29 174.73 1fa3 s LEU 62 N 0.62 0.21 -0.38 3.68 -0.00 -0.28 -1.00 118.68 121.53 1fa3 s LEU 62 Ca -0.13 -0.13 -0.16 0.00 -0.00 0.00 0.00 54.13 53.70 1fa3 s LEU 62 Cb -0.16 1.96 0.00 0.00 -0.00 0.00 0.00 46.19 47.99 1fa3 s LEU 62 CO 0.04 -0.81 0.41 -0.31 -0.00 0.00 0.00 176.35 175.68 1fa3 s TYR 63 N -3.31 3.19 -0.16 3.48 2.02 -1.22 -0.90 117.35 120.44 1fa3 s TYR 63 Ca -0.00 -0.17 -0.07 0.00 -0.37 0.00 0.00 57.07 56.45 1fa3 s TYR 63 Cb 0.01 -2.80 -0.04 0.00 -0.40 0.00 0.00 41.96 38.72 1fa3 s TYR 63 CO -0.09 -0.57 0.07 0.54 -1.57 0.00 0.00 175.55 173.93 1fa3 s VAL 64 N 2.11 4.88 -0.25 0.71 0.11 0.09 -2.01 120.40 126.03 1fa3 s VAL 64 Ca 0.13 -0.01 -0.22 0.00 -2.93 0.00 0.00 61.98 58.95 1fa3 s VAL 64 Cb -0.17 -3.18 -0.01 0.00 -1.53 0.00 0.00 36.38 31.50 1fa3 s VAL 64 CO 0.13 0.50 0.71 -0.31 -3.33 0.00 0.00 175.10 172.80 1fa3 s TYR 65 N 0.03 3.29 -0.06 1.54 2.02 0.66 -0.57 117.35 124.26 1fa3 s TYR 65 Ca 0.06 0.95 0.01 0.00 -0.37 0.00 0.00 57.07 57.72 1fa3 s TYR 65 Cb -0.12 -2.93 0.02 0.00 -0.40 0.00 0.00 41.96 38.53 1fa3 s TYR 65 CO 0.01 -0.36 -0.07 0.00 -1.57 0.00 0.00 175.55 173.55 1fa3 s ALA 66 N 2.65 0.97 -1.54 3.71 0.00 0.04 -0.49 121.76 127.10 1fa3 s ALA 66 Ca 0.30 -0.25 -0.14 0.00 0.00 0.00 0.00 51.96 51.86 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 0.08 -0.06 0.97 0.45 0.00 0.00 0.00 175.76 177.19 1fa3 n SER 67 N 4.18 -4.81 -2.24 0.00 2.88 0.82 -0.64 113.62 113.81 1fa3 n SER 67 Ca -0.21 -0.77 -0.14 0.00 -1.33 0.00 0.00 58.87 56.42 1fa3 n SER 67 Cb 0.51 -3.84 -0.02 0.00 -0.75 0.00 0.00 64.21 60.11 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 -2.81 -4.22 -4.30 -3.46 2.03 -1.26 -4.98 116.55 97.55 1fa3 n ASP 68 Ca 0.04 0.19 -0.32 0.00 0.52 0.00 0.00 54.79 55.22 1fa3 n ASP 68 Cb 0.52 -3.62 -0.16 0.00 -0.72 0.00 0.00 41.12 37.14 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 -4.68 2.68 -0.12 -0.67 -0.14 0.19 -5.12 119.74 111.87 1fa3 s LYS 69 Ca 0.00 -0.85 -0.20 0.00 -1.36 0.00 0.00 55.97 53.55 1fa3 s LYS 69 Cb 0.00 -2.25 -0.04 0.00 -1.68 0.00 0.00 37.83 33.86 1fa3 s LYS 69 CO 0.00 0.38 0.58 -1.17 -0.76 0.00 0.00 175.35 174.37 1fa3 s LEU 70 N -0.14 4.25 -0.01 3.17 2.96 -1.25 -0.78 118.68 126.89 1fa3 s LEU 70 Ca -0.04 0.92 0.04 0.00 -0.22 0.00 0.00 54.13 54.84 1fa3 s LEU 70 Cb -0.14 -2.85 -0.01 0.00 0.50 0.00 0.00 46.19 43.69 1fa3 s LEU 70 CO 0.04 -0.10 -0.14 -0.36 -1.32 0.00 0.00 176.35 174.47 1fa3 s PHE 71 N 0.99 1.25 -0.49 5.38 0.08 0.26 -0.58 117.98 124.86 1fa3 s PHE 71 Ca 0.30 -0.24 -0.23 0.00 0.12 0.00 0.00 56.93 56.88 1fa3 s PHE 71 Cb -0.16 -0.80 0.03 0.00 -0.57 0.00 0.00 43.02 41.52 1fa3 s PHE 71 CO 0.13 -0.02 0.83 0.50 -0.10 0.00 0.00 175.22 176.55 1fa3 s ARG 72 N -0.31 3.36 -0.14 0.44 6.06 0.74 -0.73 118.95 128.36 1fa3 s ARG 72 Ca 0.05 -0.22 -0.05 0.00 -2.50 0.00 0.00 55.73 53.01 1fa3 s ARG 72 Cb -0.05 -3.99 -0.04 0.00 0.06 0.00 0.00 34.95 30.93 1fa3 s ARG 72 CO -0.00 -1.25 0.03 0.00 -2.50 0.00 0.00 175.30 171.57 1fa3 s ALA 73 N 3.46 3.33 -0.12 6.12 0.00 -0.08 -0.75 121.76 133.72 1fa3 s ALA 73 Ca 0.29 -0.77 0.02 0.00 0.00 0.00 0.00 51.96 51.50 1fa3 s ALA 73 Cb -0.13 -1.69 0.01 0.00 0.00 0.00 0.00 23.12 21.31 1fa3 s ALA 73 CO 0.21 0.38 -0.17 0.34 0.00 0.00 0.00 175.76 176.51 1fa3 s ASP 74 N -0.23 2.65 0.06 0.00 -1.08 0.26 -1.12 116.67 117.21 1fa3 s ASP 74 Ca 0.07 -0.48 0.07 0.00 -0.52 0.00 0.00 52.55 51.68 1fa3 s ASP 74 Cb -0.12 -1.20 -0.03 0.00 -1.46 0.00 0.00 42.92 40.11 1fa3 s ASP 74 CO 0.02 0.03 -0.19 -0.63 0.52 0.00 0.00 175.17 174.92 1fa3 s ILE 75 N 0.94 1.55 0.28 4.11 1.09 0.23 -0.39 121.20 129.00 1fa3 s ILE 75 Ca -0.07 -1.26 0.09 0.00 -1.10 0.00 0.00 60.65 58.31 1fa3 s ILE 75 Cb -0.15 -1.38 -0.04 0.00 -1.06 0.00 0.00 42.46 39.83 1fa3 s ILE 75 CO -0.02 0.07 0.09 -0.44 -0.10 0.00 0.00 174.94 174.54 1fa3 s SER 76 N -1.40 4.87 -0.08 3.58 0.01 0.53 -0.52 113.70 120.69 1fa3 s SER 76 Ca 0.06 -0.55 -0.03 0.00 1.31 0.00 0.00 55.95 56.73 1fa3 s SER 76 Cb -0.09 -0.98 0.05 0.00 0.21 0.00 0.00 66.02 65.20 1fa3 s SER 76 CO 0.02 -0.08 0.14 -0.70 0.41 0.00 0.00 173.24 173.03 1fa3 s GLU 77 N -3.77 0.02 -0.25 12.44 -6.30 0.57 -2.97 118.70 118.44 1fa3 s GLU 77 Ca 0.33 0.49 -0.13 0.00 -2.50 0.00 0.00 54.97 53.16 1fa3 s GLU 77 Cb -0.06 -0.40 -0.04 0.00 0.00 0.00 0.00 34.13 33.62 1fa3 s GLU 77 CO 0.22 -0.34 0.29 0.34 0.02 0.00 0.00 175.26 175.80 1fa3 s ASP 78 N 2.27 6.21 0.28 -1.70 -1.08 0.20 -0.67 116.67 122.18 1fa3 s ASP 78 Ca 0.04 0.23 -0.02 0.00 -0.52 0.00 0.00 52.55 52.27 1fa3 s ASP 78 Cb -0.12 -2.17 0.43 0.00 -1.46 0.00 0.00 42.92 39.59 1fa3 s ASP 78 CO -0.05 -0.08 1.91 0.22 0.52 0.00 0.00 175.17 177.68 1fa3 h TYR 79 N 7.92 1.15 -0.04 -5.34 3.20 -1.32 0.07 116.97 122.62 1fa3 h TYR 79 Ca -0.35 0.03 0.03 0.00 3.14 0.00 0.00 58.73 61.58 1fa3 h TYR 79 Cb 1.17 -0.38 -0.03 0.00 1.54 0.00 0.00 36.73 39.03 1fa3 h TYR 79 CO 0.72 0.63 -0.12 0.87 -1.64 0.00 0.00 178.16 178.63 1fa3 h LYS 80 N 1.16 -0.18 -0.24 1.82 1.57 -1.95 -3.02 116.57 115.73 1fa3 h LYS 80 Ca 0.40 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.19 1fa3 h LYS 80 Cb 0.10 0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.45 1fa3 h LYS 80 CO -0.14 -0.12 0.00 0.25 -0.57 0.00 0.00 179.45 178.87 1fa3 n THR 81 N -5.25 0.48 -4.21 -0.16 -2.24 -1.19 -4.96 114.28 96.75 1fa3 n THR 81 Ca -0.05 -0.74 -0.36 0.00 -2.27 0.00 0.00 64.05 60.63 1fa3 n THR 81 Cb 0.17 0.92 -0.03 0.00 -2.10 0.00 0.00 70.33 69.30 1fa3 n THR 81 CO 0.00 0.00 0.00 -2.11 -0.57 0.00 0.00 175.07 172.39 1fa3 n ARG 82 N 0.87 -3.16 -3.46 -0.78 1.85 -0.06 -4.91 116.66 107.01 1fa3 n ARG 82 Ca 0.12 0.37 -0.38 0.00 -1.00 0.00 0.00 57.85 56.97 1fa3 n ARG 82 Cb 0.43 -5.06 -0.08 0.00 -1.05 0.00 0.00 32.46 26.70 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 -0.01 0.00 0.00 177.63 177.82 1fa3 s GLY 83 N -3.35 2.06 0.94 2.89 0.00 -0.76 -4.83 107.32 104.27 1fa3 s GLY 83 Ca 0.70 -0.62 -0.15 0.00 0.00 0.00 0.00 44.72 44.65 1fa3 s GLY 83 CO 0.93 0.70 1.25 0.50 0.00 0.00 0.00 173.10 176.47 1fa3 s ARG 84 N 1.23 0.89 0.00 2.90 1.81 -1.26 -0.63 118.95 123.89 1fa3 s ARG 84 Ca 0.16 -0.17 0.00 0.00 -1.72 0.00 0.00 55.73 53.99 1fa3 s ARG 84 Cb -0.14 -1.85 0.00 0.00 -0.45 0.00 0.00 34.95 32.50 1fa3 s ARG 84 CO 0.07 -2.28 0.00 0.36 -0.68 0.00 0.00 175.30 172.76 1fa3 n LYS 85 N -3.73 0.00 -2.02 3.54 2.85 -1.16 -4.91 118.16 112.74 1fa3 n LYS 85 Ca 0.12 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.97 1fa3 n LYS 85 Cb 0.60 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.95 1fa3 n LYS 85 CO 0.00 0.00 0.00 -1.17 -0.05 0.00 0.00 177.40 176.18 1fa3 s LEU 86 N 0.00 4.38 -0.10 -5.58 2.96 -1.26 -0.34 118.68 118.73 1fa3 s LEU 86 Ca 0.00 2.57 -0.05 0.00 -0.22 0.00 0.00 54.13 56.43 1fa3 s LEU 86 Cb 0.00 -3.60 -0.02 0.00 0.50 0.00 0.00 46.19 43.07 1fa3 s LEU 86 CO 0.00 -0.73 -0.10 -0.07 -1.32 0.00 0.00 176.35 174.12 1fa3 h LEU 87 N 6.07 0.00 -7.74 -0.68 3.38 -1.04 -3.46 115.31 111.84 1fa3 h LEU 87 Ca -0.44 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.40 1fa3 h LEU 87 Cb 1.21 0.00 -0.19 0.00 0.09 0.00 0.00 40.66 41.77 1fa3 h LEU 87 CO 0.85 0.52 -0.44 -0.13 0.09 0.00 0.00 178.44 179.32 1fa3 s ARG 88 N -1.81 0.58 -0.13 1.13 0.52 -0.88 -5.02 118.95 113.34 1fa3 s ARG 88 Ca -0.08 -0.49 -0.02 0.00 -0.52 0.00 0.00 55.73 54.61 1fa3 s ARG 88 Cb 0.01 0.24 0.04 0.00 0.52 0.00 0.00 34.95 35.76 1fa3 s ARG 88 CO 0.13 -0.15 0.02 0.12 0.02 0.00 0.00 175.30 175.44 1fa3 s PHE 89 N -1.87 0.78 0.02 -0.53 5.36 -1.26 -0.58 117.98 119.90 1fa3 s PHE 89 Ca -0.11 -0.46 0.06 0.00 -0.96 0.00 0.00 56.93 55.46 1fa3 s PHE 89 Cb -0.05 -0.89 -0.02 0.00 -0.34 0.00 0.00 43.02 41.73 1fa3 s PHE 89 CO -0.00 -0.46 -0.17 -0.80 -1.46 0.00 0.00 175.22 172.33 1fa3 s ASN 90 N 1.94 2.00 0.00 6.13 0.01 0.08 -4.98 114.94 120.11 1fa3 s ASN 90 Ca 0.02 -0.41 0.00 0.00 -0.71 0.00 0.00 52.86 51.76 1fa3 s ASN 90 Cb -0.15 -0.18 0.00 0.00 0.41 0.00 0.00 41.25 41.34 1fa3 s ASN 90 CO -0.07 0.14 0.00 0.61 -1.51 0.00 0.00 177.10 176.27 1fa3 n GLY 91 N 2.21 0.92 3.75 0.66 0.00 -1.26 -0.19 105.19 111.27 1fa3 n GLY 91 Ca -0.16 -1.81 -0.33 0.00 0.00 0.00 0.00 46.02 43.72 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 2.26 -0.05 1.61 0.04 -1.26 -5.06 135.00 130.54 1fa3 s PRO 92 Ca 0.00 1.44 0.06 0.00 0.04 0.00 0.00 61.00 62.54 1fa3 s PRO 92 Cb 0.00 -1.88 -0.01 0.00 0.04 0.00 0.00 34.50 32.65 1fa3 s PRO 92 CO 0.00 -1.68 -0.25 0.14 0.04 0.00 0.00 177.00 175.26 1fa3 s VAL 93 N -2.44 2.01 0.52 -0.36 -7.23 0.25 -5.01 120.40 108.13 1fa3 s VAL 93 Ca 0.67 -1.05 -0.18 0.00 -1.81 0.00 0.00 61.98 59.62 1fa3 s VAL 93 Cb -0.22 -1.69 -0.07 0.00 0.56 0.00 0.00 36.38 34.96 1fa3 s VAL 93 CO 0.48 0.56 1.01 -2.16 -0.31 0.00 0.00 175.10 174.69 1fa3 s PRO 94 N -0.21 3.77 0.56 4.82 0.04 -1.26 -3.89 135.00 138.82 1fa3 s PRO 94 Ca -0.02 1.15 -0.19 0.00 0.04 0.00 0.00 61.00 61.98 1fa3 s PRO 94 Cb -0.13 -2.10 -0.05 0.00 0.04 0.00 0.00 34.50 32.26 1fa3 s PRO 94 CO 0.03 -0.43 1.11 -1.25 0.04 0.00 0.00 177.00 176.50 1fa3 s PRO 95 N -3.75 3.31 0.00 0.56 0.04 -1.26 -5.08 135.00 128.82 1fa3 s PRO 95 Ca 0.63 1.53 0.13 0.00 0.04 0.00 0.00 61.00 63.33 1fa3 s PRO 95 Cb -0.13 -2.01 0.79 0.00 0.04 0.00 0.00 34.50 33.19 1fa3 s PRO 95 CO 0.28 -0.87 1.21 -0.35 0.04 0.00 0.00 177.00 177.31