#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgq h LYS 3 N 0.00 0.53 -0.16 0.11 1.57 -2.01 0.16 116.57 116.76 2kgq h LYS 3 Ca 0.00 -0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.79 2kgq h LYS 3 Cb 0.00 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.18 2kgq h LYS 3 CO 0.00 0.35 0.26 0.00 -0.57 0.00 0.00 179.45 179.49 2kgq s LYS 5 N -4.44 4.00 -0.04 0.00 -0.14 0.04 0.02 119.74 119.18 2kgq s LYS 5 Ca -0.04 0.08 -0.01 0.00 -1.36 0.00 0.00 55.97 54.63 2kgq s LYS 5 Cb 0.13 -3.33 0.03 0.00 -1.68 0.00 0.00 37.83 32.98 2kgq s LYS 5 CO 0.46 0.45 0.03 0.15 -0.76 0.00 0.00 175.35 175.69 2kgq s LYS 6 N -0.18 0.11 0.23 1.68 1.02 0.25 -4.98 119.74 117.88 2kgq s LYS 6 Ca 0.17 0.25 -0.30 0.00 0.02 0.00 0.00 55.97 56.11 2kgq s LYS 6 Cb -0.13 -0.54 -0.09 0.00 -0.52 0.00 0.00 37.83 36.55 2kgq s LYS 6 CO 0.05 -0.26 0.97 0.54 -0.92 0.00 0.00 175.35 175.73 2kgq s VAL 7 N 1.75 4.01 -0.65 3.17 0.11 -1.26 -0.56 120.40 126.97 2kgq s VAL 7 Ca 0.00 1.97 0.00 0.00 -2.93 0.00 0.00 61.98 61.03 2kgq s VAL 7 Cb -0.12 -4.26 0.16 0.00 -1.53 0.00 0.00 36.38 30.63 2kgq s VAL 7 CO -0.03 0.45 0.45 -0.31 -3.33 0.00 0.00 175.10 172.33 2kgq s TYR 8 N -1.03 3.43 0.71 1.54 1.51 -0.00 -4.94 117.35 118.57 2kgq s TYR 8 Ca 0.42 -2.97 -0.12 0.00 -1.01 0.00 0.00 57.07 53.40 2kgq s TYR 8 Cb -0.27 -3.04 0.02 0.00 -0.11 0.00 0.00 41.96 38.56 2kgq s TYR 8 CO 0.33 -0.76 1.07 -1.21 -1.11 0.00 0.00 175.55 173.88 2kgq s GLU 9 N -0.51 2.73 0.00 -0.62 0.41 -1.26 -3.17 118.70 116.28 2kgq s GLU 9 Ca 0.20 1.10 0.00 0.00 -0.41 0.00 0.00 54.97 55.85 2kgq s GLU 9 Cb -0.18 -1.96 0.00 0.00 -1.78 0.00 0.00 34.13 30.21 2kgq s GLU 9 CO -0.05 -1.27 0.00 0.09 -0.49 0.00 0.00 175.26 173.54 2kgq n ASN 10 N -3.07 -2.29 -0.00 -0.19 3.02 -1.26 -4.79 115.26 106.68 2kgq n ASN 10 Ca 0.08 0.00 0.02 0.00 -0.03 0.00 0.00 54.58 54.65 2kgq n ASN 10 Cb 0.53 -1.32 -0.03 0.00 -0.61 0.00 0.00 39.78 38.35 2kgq n ASN 10 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 2kgq n TYR 11 N -2.35 0.00 -1.68 3.10 4.02 -1.19 -5.03 117.16 114.03 2kgq n TYR 11 Ca 0.00 0.00 -0.58 0.00 -0.01 0.00 0.00 57.90 57.31 2kgq n TYR 11 Cb 0.10 -0.06 -0.07 0.00 -0.02 0.00 0.00 39.34 39.29 2kgq n TYR 11 CO 0.00 0.00 0.00 -2.30 -1.01 0.00 0.00 176.86 173.55 2kgq n PRO 12 N -1.47 0.97 -4.33 -0.72 -0.02 -1.26 -4.95 135.00 123.22 2kgq n PRO 12 Ca -0.00 0.35 -0.18 0.00 -2.02 0.00 0.00 63.50 61.65 2kgq n PRO 12 Cb 0.08 -2.00 -0.14 0.00 -0.02 0.00 0.00 33.50 31.42 2kgq n PRO 12 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kgq s VAL 13 N 2.75 0.81 0.47 -1.45 1.01 -1.26 -4.93 120.40 117.79 2kgq s VAL 13 Ca 0.96 -0.64 0.23 0.00 0.00 0.00 0.00 61.98 62.54 2kgq s VAL 13 Cb -1.11 -0.72 0.42 0.00 0.00 0.00 0.00 36.38 34.98 2kgq s VAL 13 CO 0.64 0.08 1.87 0.28 0.00 0.00 0.00 175.10 177.96 2kgq h SER 14 N 5.48 0.24 0.04 3.32 0.02 -1.96 1.27 113.55 121.96 2kgq h SER 14 Ca -0.33 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 60.64 2kgq h SER 14 Cb 1.18 -0.02 -0.00 0.00 0.14 0.00 0.00 62.40 63.71 2kgq h SER 14 CO 0.47 0.09 -0.02 0.11 -1.14 0.00 0.00 176.83 176.33 2kgq h LYS 15 N 0.23 0.00 0.00 3.45 1.57 -1.98 0.12 116.57 119.96 2kgq h LYS 15 Ca 0.46 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.21 2kgq h LYS 15 Cb 1.41 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.71 2kgq h LYS 15 CO -0.11 0.02 -0.12 0.00 -0.57 0.00 0.00 179.45 178.67 2kgq h GLN 17 N 0.00 0.00 -4.31 0.00 3.07 -1.02 -3.27 115.11 109.58 2kgq h GLN 17 Ca -0.00 0.00 -0.74 0.00 0.09 0.00 0.00 58.65 58.00 2kgq h GLN 17 Cb 0.31 0.00 -0.24 0.00 0.08 0.00 0.00 27.48 27.63 2kgq h GLN 17 CO 0.02 0.00 -0.35 -0.51 0.09 0.00 0.00 178.83 178.07 2kgq s LEU 18 N -4.10 5.58 0.58 0.06 1.43 -0.93 -4.91 118.68 116.39 2kgq s LEU 18 Ca -0.01 -1.46 0.12 0.00 -1.03 0.00 0.00 54.13 51.76 2kgq s LEU 18 Cb 0.02 -2.13 0.64 0.00 0.03 0.00 0.00 46.19 44.75 2kgq s LEU 18 CO 0.05 -0.65 1.32 0.00 0.23 0.00 0.00 176.35 177.30 2kgq h ALA 19 N 8.67 1.61 0.02 4.21 0.00 -1.88 0.66 119.26 132.55 2kgq h ALA 19 Ca -0.27 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.61 2kgq h ALA 19 Cb 1.10 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.89 2kgq h ALA 19 CO 0.87 -0.61 -0.15 -0.91 0.00 0.00 0.00 179.25 178.45 2kgq h ASN 20 N 0.00 0.09 -0.81 0.00 2.35 -1.91 -3.24 115.58 112.07 2kgq h ASN 20 Ca 0.00 -0.95 0.00 0.00 -0.55 0.00 0.00 56.30 54.80 2kgq h ASN 20 Cb 1.31 -0.03 -0.04 0.00 0.05 0.00 0.00 38.32 39.61 2kgq h ASN 20 CO 0.00 1.04 0.52 1.56 -1.65 0.00 0.00 177.43 178.89 2kgq h GLN 21 N -0.84 1.08 0.31 0.81 1.08 0.03 -1.83 115.11 115.75 2kgq h GLN 21 Ca -0.02 -0.08 -0.00 0.00 -1.45 0.00 0.00 58.65 57.10 2kgq h GLN 21 Cb 1.08 -0.24 -0.03 0.00 -0.05 0.00 0.00 27.48 28.24 2kgq h GLN 21 CO 0.03 0.73 -0.48 0.00 -0.95 0.00 0.00 178.83 178.16 2kgq h ASN 23 N -0.83 0.59 0.23 0.00 -1.07 -1.48 0.15 115.58 113.17 2kgq h ASN 23 Ca -0.04 -0.39 -0.01 0.00 0.07 0.00 0.00 56.30 55.93 2kgq h ASN 23 Cb 0.76 -0.16 0.00 0.00 -2.07 0.00 0.00 38.32 36.85 2kgq h ASN 23 CO -0.15 0.85 -0.11 1.88 0.07 0.00 0.00 177.43 179.97 2kgq h TYR 24 N 0.33 -0.29 -0.46 4.14 0.05 -1.26 0.12 116.97 119.61 2kgq h TYR 24 Ca 0.07 -0.01 -0.04 0.00 0.05 0.00 0.00 58.73 58.80 2kgq h TYR 24 Cb 0.61 0.10 -0.02 0.00 1.01 0.00 0.00 36.73 38.43 2kgq h TYR 24 CO 0.06 -0.10 0.14 -0.44 -1.05 0.00 0.00 178.16 176.76 2kgq h ASP 25 N -0.42 0.67 -0.68 3.88 3.32 0.34 -2.23 116.42 121.30 2kgq h ASP 25 Ca -0.03 -0.21 -0.00 0.00 0.02 0.00 0.00 57.03 56.81 2kgq h ASP 25 Cb 0.32 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.66 2kgq h ASP 25 CO 0.05 0.70 0.41 0.00 -1.72 0.00 0.00 179.24 178.68 2kgq h LYS 27 N 0.92 0.69 -0.29 0.00 1.57 -0.53 4.00 116.57 122.94 2kgq h LYS 27 Ca 0.24 -0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.87 2kgq h LYS 27 Cb -0.03 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.12 2kgq h LYS 27 CO -0.05 0.46 -0.25 -0.07 -0.57 0.00 0.00 179.45 178.98 2kgq h LEU 28 N 0.72 0.72 0.00 2.94 3.38 -0.78 -2.84 115.31 119.45 2kgq h LEU 28 Ca 0.31 -0.46 -0.11 0.00 0.09 0.00 0.00 57.88 57.71 2kgq h LEU 28 Cb 0.19 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 2kgq h LEU 28 CO -0.18 1.02 -1.30 0.47 0.09 0.00 0.00 178.44 178.54 2kgq n ASP 29 N -4.30 1.93 -0.31 -0.43 8.00 0.86 -4.61 116.55 117.68 2kgq n ASP 29 Ca -0.04 0.37 0.14 0.00 0.71 0.00 0.00 54.79 55.97 2kgq n ASP 29 Cb 0.44 -0.78 0.57 0.00 -0.02 0.00 0.00 41.12 41.33 2kgq n ASP 29 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 2kgq n LYS 30 N -4.43 1.26 -1.72 -1.24 5.02 1.13 -4.91 118.16 113.27 2kgq n LYS 30 Ca -0.23 -0.63 -0.17 0.00 -2.02 0.00 0.00 58.31 55.27 2kgq n LYS 30 Cb 0.58 -1.49 -0.06 0.00 -0.02 0.00 0.00 35.03 34.05 2kgq n LYS 30 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 2kgq n HIS 31 N -0.32 -0.45 -1.55 2.13 8.25 0.88 -4.85 115.22 119.31 2kgq n HIS 31 Ca 0.18 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.31 2kgq n HIS 31 Cb 0.31 -3.09 0.07 0.00 1.12 0.00 0.00 29.99 28.40 2kgq n HIS 31 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kgq s ALA 32 N -2.52 2.29 -0.02 -1.41 0.00 -1.12 -4.83 121.76 114.15 2kgq s ALA 32 Ca 0.00 0.60 -0.18 0.00 0.00 0.00 0.00 51.96 52.38 2kgq s ALA 32 Cb 0.00 -3.36 -0.33 0.00 0.00 0.00 0.00 23.12 19.43 2kgq s ALA 32 CO 0.00 -1.58 0.88 0.00 0.00 0.00 0.00 175.76 175.06 2kgq h ARG 33 N -0.32 0.41 0.00 0.00 2.47 -1.85 -3.35 114.38 111.73 2kgq h ARG 33 Ca -0.46 -0.69 0.00 0.00 -1.26 0.00 0.00 59.98 57.56 2kgq h ARG 33 Cb 1.26 0.26 0.00 0.00 -1.65 0.00 0.00 29.97 29.84 2kgq h ARG 33 CO 0.52 1.33 0.00 0.45 0.56 0.00 0.00 179.97 182.83 2kgq n SER 34 N -3.89 0.29 -1.54 7.04 2.88 -1.26 -5.00 113.62 112.14 2kgq n SER 34 Ca -0.17 -0.69 0.00 0.00 -1.33 0.00 0.00 58.87 56.67 2kgq n SER 34 Cb 0.97 0.20 0.00 0.00 -0.75 0.00 0.00 64.21 64.63 2kgq n SER 34 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kgq n GLY 35 N 0.20 0.00 3.36 0.46 0.00 -1.26 -4.10 105.19 103.86 2kgq n GLY 35 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 2kgq n GLY 35 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kgq s GLU 36 N 0.00 3.39 -0.07 1.61 0.41 -1.02 -2.97 118.70 120.05 2kgq s GLU 36 Ca 0.00 -0.67 -0.01 0.00 -0.41 0.00 0.00 54.97 53.88 2kgq s GLU 36 Cb 0.00 -2.69 -0.03 0.00 -1.78 0.00 0.00 34.13 29.62 2kgq s GLU 36 CO 0.00 0.15 -0.00 0.00 -0.49 0.00 0.00 175.26 174.92 2kgq s PHE 38 N -0.92 1.67 -0.20 0.00 0.40 -0.73 -4.93 117.98 113.28 2kgq s PHE 38 Ca 0.14 -0.62 -0.12 0.00 -0.60 0.00 0.00 56.93 55.73 2kgq s PHE 38 Cb -0.11 -0.81 -0.05 0.00 0.51 0.00 0.00 43.02 42.56 2kgq s PHE 38 CO 0.04 0.31 0.23 0.71 0.70 0.00 0.00 175.22 177.20 2kgq s TYR 39 N -3.03 3.40 0.26 0.36 1.51 -1.26 -0.64 117.35 117.94 2kgq s TYR 39 Ca 0.23 0.44 0.04 0.00 -1.01 0.00 0.00 57.07 56.76 2kgq s TYR 39 Cb 0.00 -2.30 0.04 0.00 -0.11 0.00 0.00 41.96 39.59 2kgq s TYR 39 CO 0.07 0.18 0.29 -0.25 -1.11 0.00 0.00 175.55 174.72 2kgq n ASP 40 N 3.86 1.30 0.20 2.29 9.92 -1.07 -4.98 116.55 128.07 2kgq n ASP 40 Ca -0.13 -1.77 0.04 0.00 -0.53 0.00 0.00 54.79 52.40 2kgq n ASP 40 Cb 0.52 -0.12 0.41 0.00 -0.64 0.00 0.00 41.12 41.28 2kgq n ASP 40 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 2kgq h GLU 41 N 0.00 0.00 0.00 -1.24 4.39 -1.98 -1.48 114.58 114.27 2kgq h GLU 41 Ca -0.14 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.56 2kgq h GLU 41 Cb 0.57 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.22 2kgq h GLU 41 CO 0.21 0.31 0.00 1.63 -1.16 0.00 0.00 179.01 180.00 2kgq n LYS 42 N -4.13 0.81 -1.24 2.33 5.02 -1.26 -4.81 118.16 114.88 2kgq n LYS 42 Ca -0.02 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.19 2kgq n LYS 42 Cb 0.36 -1.16 -0.04 0.00 -0.02 0.00 0.00 35.03 34.17 2kgq n LYS 42 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2kgq n ARG 43 N -0.66 -1.76 -3.59 1.97 1.74 -0.56 -4.95 116.66 108.86 2kgq n ARG 43 Ca 0.06 0.79 -0.32 0.00 -0.77 0.00 0.00 57.85 57.62 2kgq n ARG 43 Cb 0.03 -5.23 -0.05 0.00 -1.02 0.00 0.00 32.46 26.19 2kgq n ARG 43 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 2kgq s ASN 44 N -2.31 6.53 -0.58 0.55 2.47 -1.26 -4.84 114.94 115.49 2kgq s ASN 44 Ca 0.00 0.69 -0.24 0.00 0.42 0.00 0.00 52.86 53.74 2kgq s ASN 44 Cb 0.00 -2.13 0.05 0.00 -1.45 0.00 0.00 41.25 37.72 2kgq s ASN 44 CO 0.00 0.01 0.94 -0.76 -3.72 0.00 0.00 177.10 173.57 2kgq s LEU 45 N -2.73 4.20 -0.41 3.21 1.43 -1.26 -2.59 118.68 120.53 2kgq s LEU 45 Ca 0.43 -0.55 -0.29 0.00 -1.03 0.00 0.00 54.13 52.69 2kgq s LEU 45 Cb -0.12 -2.69 0.02 0.00 0.03 0.00 0.00 46.19 43.43 2kgq s LEU 45 CO 0.24 -1.28 1.09 -1.10 0.23 0.00 0.00 176.35 175.52 2kgq s GLN 46 N 3.96 3.86 -0.59 1.70 -1.52 0.19 -4.24 119.66 123.02 2kgq s GLN 46 Ca 0.27 0.75 -0.28 0.00 -1.95 0.00 0.00 55.36 54.15 2kgq s GLN 46 Cb -0.14 -3.83 0.03 0.00 -0.22 0.00 0.00 33.01 28.85 2kgq s GLN 46 CO 0.16 -1.15 1.19 0.00 -0.25 0.00 0.00 175.29 175.24 2kgq s ILE 48 N 4.97 4.41 0.11 0.00 1.01 0.65 -0.82 121.20 131.52 2kgq s ILE 48 Ca 0.42 -1.58 -0.31 0.00 0.00 0.00 0.00 60.65 59.18 2kgq s ILE 48 Cb -0.08 -3.81 -0.07 0.00 0.01 0.00 0.00 42.46 38.51 2kgq s ILE 48 CO 0.25 -0.69 1.33 0.00 0.00 0.00 0.00 174.94 175.82 2kgq s ASP 50 N 1.00 4.80 -0.53 0.00 1.47 -1.26 -0.59 116.67 121.57 2kgq s ASP 50 Ca 0.62 -0.02 -0.05 0.00 1.18 0.00 0.00 52.55 54.28 2kgq s ASP 50 Cb -0.35 -1.22 0.14 0.00 -0.34 0.00 0.00 42.92 41.15 2kgq s ASP 50 CO 0.31 0.34 0.36 -0.31 0.68 0.00 0.00 175.17 176.54 2kgq s TYR 51 N -0.90 3.50 0.00 2.11 1.51 0.10 -2.56 117.35 121.11 2kgq s TYR 51 Ca 0.14 -2.35 0.00 0.00 -1.01 0.00 0.00 57.07 53.86 2kgq s TYR 51 Cb -0.11 -3.33 0.00 0.00 -0.11 0.00 0.00 41.96 38.41 2kgq s TYR 51 CO 0.04 -0.94 0.00 0.00 -1.11 0.00 0.00 175.55 173.54 2kgq s GLU 53 N 0.00 4.33 0.00 0.00 0.41 -1.26 -5.06 118.70 117.12 2kgq s GLU 53 Ca 0.00 2.18 0.27 0.00 -0.41 0.00 0.00 54.97 57.01 2kgq s GLU 53 Cb 0.00 -3.14 0.81 0.00 -1.78 0.00 0.00 34.13 30.02 2kgq s GLU 53 CO 0.00 -0.31 1.61 0.66 -0.49 0.00 0.00 175.26 176.73