#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kyx s ALA 1 N 0.00 3.55 0.05 3.04 0.00 -1.26 -4.85 121.76 122.29 3kyx s ALA 1 Ca 0.00 -0.69 0.09 0.00 0.00 0.00 0.00 51.96 51.36 3kyx s ALA 1 Cb 0.00 -2.35 -0.03 0.00 0.00 0.00 0.00 23.12 20.74 3kyx s ALA 1 CO 0.00 -0.15 -0.24 0.15 0.00 0.00 0.00 175.76 175.52 3kyx s LYS 2 N -4.44 1.61 -0.02 0.00 1.02 -1.26 -1.63 119.74 115.01 3kyx s LYS 2 Ca 0.44 -1.07 0.03 0.00 0.02 0.00 0.00 55.97 55.39 3kyx s LYS 2 Cb -0.10 -1.79 -0.00 0.00 -0.52 0.00 0.00 37.83 35.42 3kyx s LYS 2 CO 0.39 0.46 -0.10 -1.58 -0.92 0.00 0.00 175.35 173.60 3kyx s TRP 3 N -0.83 0.97 -0.10 3.18 0.52 -0.08 -1.16 118.94 121.43 3kyx s TRP 3 Ca 0.10 -0.22 -0.02 0.00 0.02 0.00 0.00 56.10 55.98 3kyx s TRP 3 Cb -0.10 -0.66 -0.03 0.00 -1.15 0.00 0.00 33.47 31.53 3kyx s TRP 3 CO 0.02 -0.06 -0.00 0.54 0.02 0.00 0.00 176.95 177.47 3kyx s VAL 4 N -0.03 4.27 -0.26 4.03 0.11 0.36 -0.12 120.40 128.76 3kyx s VAL 4 Ca 0.00 -0.26 -0.29 0.00 -2.93 0.00 0.00 61.98 58.51 3kyx s VAL 4 Cb -0.06 -2.81 -0.01 0.00 -1.53 0.00 0.00 36.38 31.97 3kyx s VAL 4 CO 0.00 0.58 1.34 0.00 -3.33 0.00 0.00 175.10 173.69 3kyx n LYS 6 N 7.22 0.16 -0.09 0.00 4.76 -0.03 -1.49 118.16 128.70 3kyx n LYS 6 Ca 0.15 0.44 -0.17 0.00 -2.87 0.00 0.00 58.31 55.86 3kyx n LYS 6 Cb 0.46 -1.83 -0.11 0.00 -1.84 0.00 0.00 35.03 31.71 3kyx n LYS 6 CO 0.00 0.00 0.00 0.82 -1.37 0.00 0.00 177.40 176.85 3kyx h ILE 7 N 0.00 1.24 0.00 -0.18 1.08 -1.91 -3.44 117.51 114.30 3kyx h ILE 7 Ca 0.00 -2.17 0.00 0.00 -0.39 0.00 0.00 64.86 62.30 3kyx h ILE 7 Cb 0.28 2.58 0.00 0.00 -3.07 0.00 0.00 36.82 36.61 3kyx h ILE 7 CO 0.00 0.42 -0.30 0.00 -0.69 0.00 0.00 178.15 177.58 3kyx n GLY 9 N 1.35 0.71 3.73 0.00 0.00 -0.55 -5.05 105.19 105.37 3kyx n GLY 9 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3kyx n GLY 9 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 3kyx n TYR 10 N -2.00 2.53 -3.84 1.61 9.36 -1.26 -4.73 117.16 118.83 3kyx n TYR 10 Ca 0.00 0.51 -0.36 0.00 3.32 0.00 0.00 57.90 61.37 3kyx n TYR 10 Cb 0.00 -2.46 -0.13 0.00 -0.63 0.00 0.00 39.34 36.12 3kyx n TYR 10 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 3kyx s ILE 11 N -1.08 3.69 -0.33 2.97 -1.09 -1.26 -0.66 121.20 123.44 3kyx s ILE 11 Ca 0.55 -0.51 -0.27 0.00 -2.23 0.00 0.00 60.65 58.19 3kyx s ILE 11 Cb -0.54 -2.76 0.01 0.00 -1.58 0.00 0.00 42.46 37.59 3kyx s ILE 11 CO 0.63 0.31 0.98 -0.47 -1.23 0.00 0.00 174.94 175.15 3kyx s TYR 12 N 1.50 3.14 -0.29 3.97 5.04 0.83 -4.91 117.35 126.63 3kyx s TYR 12 Ca 0.05 1.01 -0.07 0.00 -2.44 0.00 0.00 57.07 55.61 3kyx s TYR 12 Cb -0.15 -3.58 0.00 0.00 0.35 0.00 0.00 41.96 38.58 3kyx s TYR 12 CO -0.00 -0.74 0.10 0.34 -1.34 0.00 0.00 175.55 173.91 3kyx s ASP 13 N 1.70 5.22 0.52 4.32 -1.08 -1.26 -0.91 116.67 125.18 3kyx s ASP 13 Ca 0.41 -0.62 0.18 0.00 -0.52 0.00 0.00 52.55 52.00 3kyx s ASP 13 Cb -0.13 -1.91 1.28 0.00 -1.46 0.00 0.00 42.92 40.71 3kyx s ASP 13 CO 0.15 -0.18 2.11 -0.33 0.52 0.00 0.00 175.17 177.45 3kyx h GLU 14 N 8.26 0.02 0.00 4.34 5.08 -1.57 -0.51 114.58 130.20 3kyx h GLU 14 Ca -0.32 -0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 57.98 3kyx h GLU 14 Cb 1.14 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.37 3kyx h GLU 14 CO 0.61 0.01 -0.25 -0.44 -1.00 0.00 0.00 179.01 177.94 3kyx h ASP 15 N 0.02 0.00 0.30 1.42 3.32 -1.89 0.31 116.42 119.90 3kyx h ASP 15 Ca 0.07 0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.79 3kyx h ASP 15 Cb 0.24 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.74 3kyx h ASP 15 CO -0.00 0.25 -1.96 0.00 -1.72 0.00 0.00 179.24 175.81 3kyx n ALA 16 N -2.32 1.44 -0.75 3.45 0.00 -0.33 -3.86 120.51 118.14 3kyx n ALA 16 Ca -0.01 -0.92 0.00 0.00 0.00 0.00 0.00 53.44 52.51 3kyx n ALA 16 Cb 0.36 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 19.19 3kyx n ALA 16 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kyx n GLY 17 N 1.68 0.77 2.62 0.00 0.00 -0.44 -3.98 105.19 105.83 3kyx n GLY 17 Ca -0.24 -0.72 -0.12 0.00 0.00 0.00 0.00 46.02 44.95 3kyx n GLY 17 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3kyx n ASP 18 N -1.75 -2.05 -0.25 1.61 2.03 -0.33 -4.69 116.55 111.12 3kyx n ASP 18 Ca 0.00 -3.27 0.07 0.00 0.52 0.00 0.00 54.79 52.11 3kyx n ASP 18 Cb 0.00 1.29 0.32 0.00 -0.72 0.00 0.00 41.12 42.01 3kyx n ASP 18 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 3kyx h PRO 19 N 3.74 0.82 0.00 -0.67 0.11 -1.58 -1.36 132.00 133.06 3kyx h PRO 19 Ca -0.09 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.97 3kyx h PRO 19 Cb 1.01 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 31.94 3kyx h PRO 19 CO 0.32 0.54 0.00 -0.44 -0.21 0.00 0.00 178.00 178.21 3kyx h ASP 20 N 0.84 0.00 -0.13 -2.05 3.32 -1.96 -1.87 116.42 114.57 3kyx h ASP 20 Ca 0.38 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 57.38 3kyx h ASP 20 Cb 0.35 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.87 3kyx h ASP 20 CO -0.15 0.00 -0.17 0.59 -1.72 0.00 0.00 179.24 177.79 3kyx n ASN 21 N -2.80 2.43 0.00 6.45 3.02 -0.57 -4.97 115.26 118.82 3kyx n ASN 21 Ca -0.00 -3.51 0.00 0.00 -0.03 0.00 0.00 54.58 51.04 3kyx n ASN 21 Cb 0.18 -0.53 0.00 0.00 -0.61 0.00 0.00 39.78 38.82 3kyx n ASN 21 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kyx n GLY 22 N -1.11 0.73 3.11 7.41 0.00 -0.70 -5.04 105.19 109.58 3kyx n GLY 22 Ca 0.22 -0.32 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 3kyx n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kyx s ILE 23 N -2.00 2.43 0.59 -0.61 -1.09 -0.86 -4.98 121.20 114.69 3kyx s ILE 23 Ca 0.00 -1.51 -0.16 0.00 -2.23 0.00 0.00 60.65 56.75 3kyx s ILE 23 Cb 0.00 -2.40 -0.04 0.00 -1.58 0.00 0.00 42.46 38.45 3kyx s ILE 23 CO 0.00 -0.02 1.06 -0.94 -1.23 0.00 0.00 174.94 173.82 3kyx s SER 24 N 1.16 5.73 0.38 3.58 1.04 -1.26 -1.18 113.70 123.14 3kyx s SER 24 Ca -0.07 1.85 -0.26 0.00 0.48 0.00 0.00 55.95 57.95 3kyx s SER 24 Cb -0.19 -2.54 -0.11 0.00 0.10 0.00 0.00 66.02 63.27 3kyx s SER 24 CO -0.04 -1.20 1.18 -2.65 0.98 0.00 0.00 173.24 171.51 3kyx n PRO 25 N -2.00 1.78 -0.47 4.02 -0.02 -1.26 -2.85 135.00 134.21 3kyx n PRO 25 Ca 0.09 0.63 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 3kyx n PRO 25 Cb 0.53 -2.21 0.00 0.00 -0.02 0.00 0.00 33.50 31.80 3kyx n PRO 25 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kyx n GLY 26 N 0.94 0.76 3.64 -1.23 0.00 0.11 -4.88 105.19 104.52 3kyx n GLY 26 Ca 0.07 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.68 3kyx n GLY 26 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kyx s THR 27 N -2.02 4.87 0.55 2.61 2.01 -1.13 -4.97 115.64 117.56 3kyx s THR 27 Ca 0.00 1.41 -0.19 0.00 0.31 0.00 0.00 61.69 63.22 3kyx s THR 27 Cb 0.00 -4.07 -0.05 0.00 0.01 0.00 0.00 72.50 68.39 3kyx s THR 27 CO 0.00 -0.06 1.14 -0.54 -0.69 0.00 0.00 174.62 174.47 3kyx s LYS 28 N 2.76 3.30 0.27 4.92 1.02 -1.26 -4.63 119.74 126.11 3kyx s LYS 28 Ca 0.32 1.66 -0.01 0.00 0.02 0.00 0.00 55.97 57.96 3kyx s LYS 28 Cb -0.15 -2.00 0.51 0.00 -0.52 0.00 0.00 37.83 35.67 3kyx s LYS 28 CO 0.08 -0.91 1.80 0.35 -0.92 0.00 0.00 175.35 175.76 3kyx h PHE 29 N 1.16 0.94 0.00 3.18 3.57 -1.96 0.30 116.94 124.13 3kyx h PHE 29 Ca -0.50 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.03 3kyx h PHE 29 Cb 1.27 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 39.72 3kyx h PHE 29 CO 0.50 0.32 0.00 0.93 -2.23 0.00 0.00 178.31 177.84 3kyx h GLU 30 N 0.80 0.00 -0.00 1.11 3.07 -2.02 -2.13 114.58 115.41 3kyx h GLU 30 Ca 0.46 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.32 3kyx h GLU 30 Cb 0.53 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.44 3kyx h GLU 30 CO -0.30 0.00 -0.36 0.39 -1.40 0.00 0.00 179.01 177.35 3kyx n GLU 31 N -2.85 0.39 -2.06 2.33 1.02 0.08 -4.91 120.64 114.65 3kyx n GLU 31 Ca -0.00 -0.21 -0.40 0.00 -0.02 0.00 0.00 57.16 56.52 3kyx n GLU 31 Cb 0.20 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.12 3kyx n GLU 31 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3kyx s LEU 32 N -2.76 4.30 0.57 -4.62 1.43 -0.80 -4.95 118.68 111.84 3kyx s LEU 32 Ca 0.18 2.70 -0.19 0.00 -1.03 0.00 0.00 54.13 55.78 3kyx s LEU 32 Cb 0.18 -3.80 -0.07 0.00 0.03 0.00 0.00 46.19 42.54 3kyx s LEU 32 CO 0.61 -0.74 0.87 -2.65 0.23 0.00 0.00 176.35 174.66 3kyx n PRO 33 N 0.38 0.88 0.31 1.29 -0.02 -1.26 -4.85 135.00 131.73 3kyx n PRO 33 Ca 0.02 0.33 0.18 0.00 -2.02 0.00 0.00 63.50 62.02 3kyx n PRO 33 Cb 0.43 -2.04 1.02 0.00 -0.02 0.00 0.00 33.50 32.88 3kyx n PRO 33 CO 0.00 0.00 0.00 0.38 1.98 0.00 0.00 175.50 177.86 3kyx h ASP 34 N 0.59 0.00 -0.62 2.55 2.03 -1.96 -2.09 116.42 116.93 3kyx h ASP 34 Ca -0.47 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.83 3kyx h ASP 34 Cb 1.37 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.87 3kyx h ASP 34 CO 0.51 0.01 0.00 -0.90 -1.03 0.00 0.00 179.24 177.83 3kyx n ASP 35 N -3.52 4.21 -4.77 4.15 5.75 -1.26 -4.83 116.55 116.29 3kyx n ASP 35 Ca -0.03 -2.27 -0.39 0.00 -0.01 0.00 0.00 54.79 52.09 3kyx n ASP 35 Cb 0.09 -0.50 -0.03 0.00 -1.03 0.00 0.00 41.12 39.65 3kyx n ASP 35 CO 0.00 0.00 0.00 0.86 -0.11 0.00 0.00 177.20 177.95 3kyx s TRP 36 N -1.51 3.32 0.16 2.11 -0.00 -0.79 -5.05 118.94 117.19 3kyx s TRP 36 Ca 0.46 1.61 0.03 0.00 -0.00 0.00 0.00 56.10 58.20 3kyx s TRP 36 Cb 0.28 -3.36 -0.05 0.00 -0.00 0.00 0.00 33.47 30.35 3kyx s TRP 36 CO 0.25 -0.97 -0.04 0.14 -0.00 0.00 0.00 176.95 176.33 3kyx s VAL 37 N -1.29 0.89 -0.04 5.86 -7.23 -1.26 -4.13 120.40 113.20 3kyx s VAL 37 Ca 0.50 -2.01 -0.36 0.00 -1.81 0.00 0.00 61.98 58.30 3kyx s VAL 37 Cb -0.32 -2.01 -0.14 0.00 0.56 0.00 0.00 36.38 34.47 3kyx s VAL 37 CO 0.41 -0.60 1.64 0.00 -0.31 0.00 0.00 175.10 176.24 3kyx n PRO 39 N 4.54 0.15 -0.10 0.00 -0.04 -1.26 -1.29 135.00 137.00 3kyx n PRO 39 Ca 0.21 0.41 -0.17 0.00 -0.04 0.00 0.00 63.50 63.91 3kyx n PRO 39 Cb 0.22 -1.81 -0.08 0.00 -0.04 0.00 0.00 33.50 31.80 3kyx n PRO 39 CO 0.00 0.00 0.00 -0.89 -0.04 0.00 0.00 175.50 174.57 3kyx n ILE 40 N -2.10 1.50 0.42 0.52 2.08 -1.26 -4.76 119.36 115.76 3kyx n ILE 40 Ca 0.02 -0.01 0.04 0.00 0.56 0.00 0.00 62.75 63.37 3kyx n ILE 40 Cb 0.20 -2.14 -0.04 0.00 -0.75 0.00 0.00 39.64 36.90 3kyx n ILE 40 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3kyx n GLY 42 N 1.17 0.73 3.77 0.00 0.00 -0.41 -4.99 105.19 105.45 3kyx n GLY 42 Ca 0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 3kyx n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kyx s ALA 43 N -2.61 3.55 1.04 4.61 0.00 -1.26 -4.54 121.76 122.55 3kyx s ALA 43 Ca 0.00 1.38 -0.12 0.00 0.00 0.00 0.00 51.96 53.22 3kyx s ALA 43 Cb 0.00 -3.54 0.21 0.00 0.00 0.00 0.00 23.12 19.80 3kyx s ALA 43 CO 0.00 -0.80 1.07 -2.14 0.00 0.00 0.00 175.76 173.89 3kyx s PRO 44 N -1.67 0.05 0.56 0.00 0.02 -1.26 -0.94 135.00 131.76 3kyx s PRO 44 Ca 0.52 0.79 0.25 0.00 0.02 0.00 0.00 61.00 62.58 3kyx s PRO 44 Cb -0.43 -1.67 1.56 0.00 0.02 0.00 0.00 34.50 33.99 3kyx s PRO 44 CO 0.55 -3.06 2.13 0.87 -0.33 0.00 0.00 177.00 177.16 3kyx h LYS 45 N -2.14 0.00 -0.01 5.54 1.57 -1.88 -2.08 116.57 117.57 3kyx h LYS 45 Ca -0.56 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.23 3kyx h LYS 45 Cb 1.32 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.63 3kyx h LYS 45 CO 0.53 0.00 0.05 0.66 -0.57 0.00 0.00 179.45 180.12 3kyx h SER 46 N 0.00 0.00 -0.59 0.86 4.64 -1.95 -2.38 113.55 114.12 3kyx h SER 46 Ca 0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 3kyx h SER 46 Cb 0.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 3kyx h SER 46 CO -0.00 0.00 0.00 -0.62 -0.87 0.00 0.00 176.83 175.34 3kyx n GLU 47 N -3.15 3.85 -4.05 4.77 -0.58 -0.78 -4.90 120.64 115.80 3kyx n GLU 47 Ca -0.03 -2.74 -0.31 0.00 -0.42 0.00 0.00 57.16 53.67 3kyx n GLU 47 Cb 0.12 -1.96 -0.06 0.00 -0.57 0.00 0.00 31.44 28.97 3kyx n GLU 47 CO 0.00 0.00 0.00 -0.06 -0.48 0.00 0.00 177.13 176.59 3kyx s PHE 48 N -2.05 3.22 -0.03 -0.32 0.40 -0.90 -0.85 117.98 117.45 3kyx s PHE 48 Ca 0.49 0.10 0.03 0.00 -0.60 0.00 0.00 56.93 56.95 3kyx s PHE 48 Cb 0.33 -1.64 -0.00 0.00 0.51 0.00 0.00 43.02 42.22 3kyx s PHE 48 CO 0.21 0.53 -0.11 -2.00 0.70 0.00 0.00 175.22 174.54 3kyx s GLU 49 N -2.34 1.15 0.22 0.44 2.12 -0.33 -4.94 118.70 115.03 3kyx s GLU 49 Ca 0.29 -0.39 -0.30 0.00 0.36 0.00 0.00 54.97 54.93 3kyx s GLU 49 Cb -0.12 -1.05 -0.08 0.00 0.26 0.00 0.00 34.13 33.13 3kyx s GLU 49 CO 0.22 0.17 1.07 0.21 -0.54 0.00 0.00 175.26 176.39 3kyx s LYS 50 N 0.08 4.65 0.00 4.30 2.20 -1.26 -0.48 119.74 129.22 3kyx s LYS 50 Ca -0.02 1.71 0.27 0.00 -0.36 0.00 0.00 55.97 57.57 3kyx s LYS 50 Cb -0.09 -3.25 0.78 0.00 -1.51 0.00 0.00 37.83 33.76 3kyx s LYS 50 CO 0.01 0.19 1.59 1.28 -0.36 0.00 0.00 175.35 178.06