#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 0.61 0.00 0.11 1.57 -2.00 0.10 116.57 116.97 2kgq h LYS 3 Ca 0.00 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.74 2kgq h LYS 3 Cb 0.00 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 2kgq h LYS 3 CO 0.00 0.41 -0.02 0.00 -0.57 0.00 0.00 179.45 179.26 2kgq s LYS 5 N -4.30 4.34 -0.06 0.00 -0.14 0.36 0.10 119.74 120.04 2kgq s LYS 5 Ca -0.04 0.82 -0.02 0.00 -1.36 0.00 0.00 55.97 55.37 2kgq s LYS 5 Cb 0.14 -3.32 0.04 0.00 -1.68 0.00 0.00 37.83 33.01 2kgq s LYS 5 CO 0.50 0.43 0.12 0.15 -0.76 0.00 0.00 175.35 175.79 2kgq s LYS 6 N -0.44 0.01 0.17 1.68 1.02 0.10 -4.97 119.74 117.32 2kgq s LYS 6 Ca 0.32 0.42 -0.27 0.00 0.02 0.00 0.00 55.97 56.46 2kgq s LYS 6 Cb -0.19 -0.30 -0.08 0.00 -0.52 0.00 0.00 37.83 36.74 2kgq s LYS 6 CO 0.19 -0.26 0.85 0.54 -0.92 0.00 0.00 175.35 175.75 2kgq s VAL 7 N 1.82 4.31 -0.54 3.17 0.11 -1.26 -0.31 120.40 127.71 2kgq s VAL 7 Ca -0.01 1.87 0.03 0.00 -2.93 0.00 0.00 61.98 60.93 2kgq s VAL 7 Cb -0.12 -4.22 0.14 0.00 -1.53 0.00 0.00 36.38 30.64 2kgq s VAL 7 CO -0.05 0.48 0.29 -0.31 -3.33 0.00 0.00 175.10 172.18 2kgq s TYR 8 N -0.94 3.25 0.88 1.54 2.02 -0.44 -4.95 117.35 118.71 2kgq s TYR 8 Ca 0.39 -3.08 -0.12 0.00 -0.37 0.00 0.00 57.07 53.90 2kgq s TYR 8 Cb -0.24 -2.90 0.12 0.00 -0.40 0.00 0.00 41.96 38.54 2kgq s TYR 8 CO 0.28 -0.77 1.09 -1.21 -1.57 0.00 0.00 175.55 173.38 2kgq s GLU 9 N -0.21 1.39 0.00 -0.62 8.01 -1.26 -3.20 118.70 122.80 2kgq s GLU 9 Ca 0.17 0.75 0.00 0.00 0.01 0.00 0.00 54.97 55.90 2kgq s GLU 9 Cb -0.25 -1.83 0.00 0.00 -4.31 0.00 0.00 34.13 27.75 2kgq s GLU 9 CO -0.01 -2.13 0.00 0.09 0.01 0.00 0.00 175.26 173.22 2kgq n ASN 10 N -3.80 0.00 -0.00 -0.19 3.02 -1.26 -4.74 115.26 108.29 2kgq n ASN 10 Ca 0.07 0.00 0.04 0.00 -0.03 0.00 0.00 54.58 54.66 2kgq n ASN 10 Cb 0.56 -1.22 -0.06 0.00 -0.61 0.00 0.00 39.78 38.44 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 -2.00 0.00 -1.64 3.10 4.02 -1.19 -5.02 117.16 114.43 2kgq n TYR 11 Ca 0.00 0.00 -0.56 0.00 -0.01 0.00 0.00 57.90 57.33 2kgq n TYR 11 Cb 0.00 -0.15 -0.07 0.00 -0.02 0.00 0.00 39.34 39.11 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 -1.64 1.01 -4.31 -0.72 -0.02 -1.26 -4.96 135.00 123.10 2kgq n PRO 12 Ca -0.01 0.37 -0.18 0.00 -2.02 0.00 0.00 63.50 61.66 2kgq n PRO 12 Cb 0.21 -2.01 -0.14 0.00 -0.02 0.00 0.00 33.50 31.54 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 1.85 0.79 0.54 -1.45 1.01 -1.26 -4.94 120.40 116.95 2kgq s VAL 13 Ca 0.92 -0.66 0.31 0.00 0.00 0.00 0.00 61.98 62.55 2kgq s VAL 13 Cb -1.05 -0.71 0.48 0.00 0.00 0.00 0.00 36.38 35.09 2kgq s VAL 13 CO 0.57 0.06 1.88 0.77 0.00 0.00 0.00 175.10 178.38 2kgq h SER 14 N 5.43 0.00 0.48 3.32 4.64 -1.96 1.65 113.55 127.11 2kgq h SER 14 Ca -0.33 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 60.94 2kgq h SER 14 Cb 1.18 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.27 2kgq h SER 14 CO 0.47 0.00 -0.21 0.11 -0.87 0.00 0.00 176.83 176.32 2kgq h LYS 15 N 0.00 0.00 -0.03 4.77 1.57 -1.98 -2.20 116.57 118.70 2kgq h LYS 15 Ca 0.41 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 59.20 2kgq h LYS 15 Cb 1.68 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.99 2kgq h LYS 15 CO -0.00 0.21 0.03 0.00 -0.57 0.00 0.00 179.45 179.11 2kgq h GLN 17 N 0.00 0.00 -4.29 0.00 3.07 -1.45 -3.26 115.11 109.19 2kgq h GLN 17 Ca 0.01 0.00 -0.73 0.00 0.09 0.00 0.00 58.65 58.02 2kgq h GLN 17 Cb 0.06 0.00 -0.27 0.00 0.08 0.00 0.00 27.48 27.35 2kgq h GLN 17 CO -0.00 0.00 -0.36 -0.51 0.09 0.00 0.00 178.83 178.05 2kgq s LEU 18 N -3.89 5.67 0.28 0.06 1.43 -0.58 -4.91 118.68 116.74 2kgq s LEU 18 Ca -0.01 -1.73 0.05 0.00 -1.03 0.00 0.00 54.13 51.42 2kgq s LEU 18 Cb 0.02 -2.07 0.30 0.00 0.03 0.00 0.00 46.19 44.47 2kgq s LEU 18 CO 0.06 -0.69 0.96 0.00 0.23 0.00 0.00 176.35 176.92 2kgq n ALA 19 N 5.02 0.30 -0.01 4.21 0.00 -1.23 0.12 120.51 128.92 2kgq n ALA 19 Ca -0.10 0.05 -0.20 0.00 0.00 0.00 0.00 53.44 53.19 2kgq n ALA 19 Cb 0.41 -0.37 -0.14 0.00 0.00 0.00 0.00 19.45 19.36 2kgq n ALA 19 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 2kgq h ASN 20 N 0.00 0.29 -0.82 0.00 2.35 -1.91 -3.21 115.58 112.27 2kgq h ASN 20 Ca 0.00 -0.85 -0.03 0.00 -0.55 0.00 0.00 56.30 54.87 2kgq h ASN 20 Cb 1.02 -0.09 -0.04 0.00 0.05 0.00 0.00 38.32 39.26 2kgq h ASN 20 CO 0.00 1.46 0.39 1.56 -1.65 0.00 0.00 177.43 179.19 2kgq h GLN 21 N -0.52 1.19 0.80 0.81 1.08 0.69 -1.88 115.11 117.28 2kgq h GLN 21 Ca -0.23 -0.18 -0.04 0.00 -1.45 0.00 0.00 58.65 56.75 2kgq h GLN 21 Cb 1.56 -0.21 -0.00 0.00 -0.05 0.00 0.00 27.48 28.78 2kgq h GLN 21 CO 0.03 0.92 -0.46 0.00 -0.95 0.00 0.00 178.83 178.38 2kgq h ASN 23 N -1.17 0.76 0.25 0.00 -1.07 -1.55 0.50 115.58 113.30 2kgq h ASN 23 Ca -0.11 -0.19 -0.01 0.00 0.07 0.00 0.00 56.30 56.06 2kgq h ASN 23 Cb 0.93 -0.20 0.00 0.00 -2.07 0.00 0.00 38.32 36.98 2kgq h ASN 23 CO 0.13 0.75 -0.12 1.88 0.07 0.00 0.00 177.43 180.14 2kgq h TYR 24 N 0.73 -0.31 -0.53 4.14 0.05 -1.32 -1.06 116.97 118.68 2kgq h TYR 24 Ca 0.18 -0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.93 2kgq h TYR 24 Cb 0.24 0.10 -0.02 0.00 1.01 0.00 0.00 36.73 38.06 2kgq h TYR 24 CO 0.01 0.00 0.28 -0.44 -1.05 0.00 0.00 178.16 176.96 2kgq h ASP 25 N -0.63 0.68 -0.47 3.88 3.32 -0.01 -2.48 116.42 120.71 2kgq h ASP 25 Ca -0.03 -0.11 0.03 0.00 0.02 0.00 0.00 57.03 56.94 2kgq h ASP 25 Cb 0.45 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.79 2kgq h ASP 25 CO 0.06 0.59 0.26 0.00 -1.72 0.00 0.00 179.24 178.43 2kgq h LYS 27 N 0.52 0.68 -0.18 0.00 1.57 -0.88 3.47 116.57 121.74 2kgq h LYS 27 Ca 0.19 -0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.82 2kgq h LYS 27 Cb 0.05 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 2kgq h LYS 27 CO -0.11 0.45 -0.31 -0.07 -0.57 0.00 0.00 179.45 178.84 2kgq h LEU 28 N 0.70 0.58 0.00 2.94 3.38 -0.84 -3.03 115.31 119.04 2kgq h LEU 28 Ca 0.47 -0.54 0.00 0.00 0.09 0.00 0.00 57.88 57.90 2kgq h LEU 28 Cb 0.62 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.20 2kgq h LEU 28 CO -0.34 1.01 -0.91 0.47 0.09 0.00 0.00 178.44 178.76 2kgq n ASP 29 N -4.35 1.90 -0.19 -0.43 8.00 0.80 -4.60 116.55 117.68 2kgq n ASP 29 Ca -0.06 0.38 0.15 0.00 0.71 0.00 0.00 54.79 55.97 2kgq n ASP 29 Cb 0.48 -0.76 0.69 0.00 -0.02 0.00 0.00 41.12 41.51 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 -4.47 1.07 -1.58 -1.24 5.02 0.96 -4.90 118.16 113.03 2kgq n LYS 30 Ca -0.13 -0.37 -0.18 0.00 -2.02 0.00 0.00 58.31 55.61 2kgq n LYS 30 Cb 0.47 -1.49 -0.07 0.00 -0.02 0.00 0.00 35.03 33.92 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 -0.64 -0.19 -1.96 2.13 8.25 0.83 -4.85 115.22 118.79 2kgq n HIS 31 Ca 0.19 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 57.30 2kgq n HIS 31 Cb 0.25 -3.19 0.03 0.00 1.12 0.00 0.00 29.99 28.21 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 -2.56 2.52 0.02 -1.41 0.00 -1.17 -4.81 121.76 114.36 2kgq s ALA 32 Ca 0.00 0.83 -0.09 0.00 0.00 0.00 0.00 51.96 52.70 2kgq s ALA 32 Cb 0.00 -3.40 -0.31 0.00 0.00 0.00 0.00 23.12 19.41 2kgq s ALA 32 CO 0.00 -1.16 0.95 0.00 0.00 0.00 0.00 175.76 175.55 2kgq h ARG 33 N 0.64 0.38 0.00 0.00 2.47 -1.87 -3.32 114.38 112.68 2kgq h ARG 33 Ca -0.49 -0.65 0.00 0.00 -1.26 0.00 0.00 59.98 57.58 2kgq h ARG 33 Cb 1.28 0.24 0.00 0.00 -1.65 0.00 0.00 29.97 29.84 2kgq h ARG 33 CO 0.55 1.29 0.00 0.43 0.56 0.00 0.00 179.97 182.79 2kgq n SER 34 N -3.58 0.13 -1.61 7.04 7.64 -1.26 -5.00 113.62 116.96 2kgq n SER 34 Ca -0.16 -0.44 0.00 0.00 1.01 0.00 0.00 58.87 59.28 2kgq n SER 34 Cb 1.07 0.31 0.00 0.00 -1.01 0.00 0.00 64.21 64.57 2kgq n SER 34 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kgq n GLY 35 N 0.31 0.00 3.65 0.23 0.00 -1.26 -4.17 105.19 103.94 2kgq n GLY 35 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 3.29 -0.09 1.61 8.01 -0.58 -3.32 118.70 127.62 2kgq s GLU 36 Ca 0.00 -0.41 0.01 0.00 0.01 0.00 0.00 54.97 54.58 2kgq s GLU 36 Cb 0.00 -2.90 -0.02 0.00 -4.31 0.00 0.00 34.13 26.90 2kgq s GLU 36 CO 0.00 0.55 -0.10 0.00 0.01 0.00 0.00 175.26 175.72 2kgq s PHE 38 N -0.35 1.27 -0.10 0.00 0.40 -0.99 -4.96 117.98 113.25 2kgq s PHE 38 Ca 0.04 -0.84 -0.14 0.00 -0.60 0.00 0.00 56.93 55.39 2kgq s PHE 38 Cb -0.12 -0.68 -0.05 0.00 0.51 0.00 0.00 43.02 42.67 2kgq s PHE 38 CO 0.02 0.00 0.35 0.71 0.70 0.00 0.00 175.22 177.00 2kgq s TYR 39 N -3.41 3.57 0.39 0.36 1.51 -1.26 -0.53 117.35 117.97 2kgq s TYR 39 Ca 0.19 0.77 0.05 0.00 -1.01 0.00 0.00 57.07 57.07 2kgq s TYR 39 Cb 0.04 -2.33 0.05 0.00 -0.11 0.00 0.00 41.96 39.61 2kgq s TYR 39 CO 0.02 0.40 0.40 -0.40 -1.11 0.00 0.00 175.55 174.86 2kgq n ASP 40 N 2.91 1.90 0.19 2.29 5.68 -0.75 -4.93 116.55 123.82 2kgq n ASP 40 Ca -0.12 -2.21 0.03 0.00 -0.50 0.00 0.00 54.79 51.99 2kgq n ASP 40 Cb 0.52 -0.14 0.39 0.00 -1.14 0.00 0.00 41.12 40.75 2kgq n ASP 40 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 2kgq h GLU 41 N 0.00 0.02 -0.10 0.11 3.07 -1.99 -1.60 114.58 114.10 2kgq h GLU 41 Ca -0.22 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.63 2kgq h GLU 41 Cb 0.88 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.78 2kgq h GLU 41 CO 0.33 0.34 0.00 1.63 -1.40 0.00 0.00 179.01 179.91 2kgq n LYS 42 N -4.16 1.01 -1.24 2.33 5.02 -1.26 -4.82 118.16 115.04 2kgq n LYS 42 Ca -0.02 -0.01 -0.08 0.00 -2.02 0.00 0.00 58.31 56.18 2kgq n LYS 42 Cb 0.36 -1.05 -0.03 0.00 -0.02 0.00 0.00 35.03 34.28 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 -0.44 -1.69 -3.52 1.97 1.74 -0.60 -4.95 116.66 109.17 2kgq n ARG 43 Ca 0.00 0.77 -0.30 0.00 -0.77 0.00 0.00 57.85 57.55 2kgq n ARG 43 Cb 0.03 -5.16 -0.04 0.00 -1.02 0.00 0.00 32.46 26.27 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 -2.32 6.50 -0.57 0.55 2.47 -1.26 -4.81 114.94 115.50 2kgq s ASN 44 Ca 0.00 0.68 -0.24 0.00 0.42 0.00 0.00 52.86 53.73 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 -0.05 0.93 -0.76 -3.72 0.00 0.00 177.10 173.50 2kgq s LEU 45 N -3.00 4.20 -0.38 3.21 1.43 -1.26 -1.82 118.68 121.06 2kgq s LEU 45 Ca 0.43 -0.51 -0.29 0.00 -1.03 0.00 0.00 54.13 52.73 2kgq s LEU 45 Cb -0.11 -2.72 0.02 0.00 0.03 0.00 0.00 46.19 43.40 2kgq s LEU 45 CO 0.26 -1.26 1.18 -1.10 0.23 0.00 0.00 176.35 175.66 2kgq s GLN 46 N 3.91 3.87 -0.66 1.70 -1.52 0.31 -4.24 119.66 123.03 2kgq s GLN 46 Ca 0.28 0.92 -0.27 0.00 -1.95 0.00 0.00 55.36 54.34 2kgq s GLN 46 Cb -0.14 -3.86 0.02 0.00 -0.22 0.00 0.00 33.01 28.82 2kgq s GLN 46 CO 0.17 -1.18 1.37 0.00 -0.25 0.00 0.00 175.29 175.39 2kgq s ILE 48 N 6.09 5.13 0.11 0.00 1.01 0.11 -1.33 121.20 132.32 2kgq s ILE 48 Ca 0.44 -1.27 -0.30 0.00 0.00 0.00 0.00 60.65 59.51 2kgq s ILE 48 Cb -0.09 -4.33 -0.06 0.00 0.01 0.00 0.00 42.46 37.99 2kgq s ILE 48 CO 0.19 -0.86 1.00 0.00 0.00 0.00 0.00 174.94 175.28 2kgq s ASP 50 N 0.11 5.36 -0.44 0.00 1.47 -1.26 0.02 116.67 121.94 2kgq s ASP 50 Ca 0.48 0.01 -0.04 0.00 1.18 0.00 0.00 52.55 54.18 2kgq s ASP 50 Cb -0.25 -1.43 0.12 0.00 -0.34 0.00 0.00 42.92 41.02 2kgq s ASP 50 CO 0.31 0.23 0.25 -0.31 0.68 0.00 0.00 175.17 176.33 2kgq s TYR 51 N -1.23 3.55 0.00 2.11 1.51 0.11 -2.76 117.35 120.64 2kgq s TYR 51 Ca 0.24 -2.36 0.00 0.00 -1.01 0.00 0.00 57.07 53.94 2kgq s TYR 51 Cb -0.12 -3.27 0.00 0.00 -0.11 0.00 0.00 41.96 38.46 2kgq s TYR 51 CO 0.16 -0.97 0.00 0.00 -1.11 0.00 0.00 175.55 173.63 2kgq s GLU 53 N 0.00 3.77 0.00 0.00 0.41 -1.26 -5.07 118.70 116.55 2kgq s GLU 53 Ca 0.00 -0.45 0.30 0.00 -0.41 0.00 0.00 54.97 54.41 2kgq s GLU 53 Cb 0.00 -3.14 1.51 0.00 -1.78 0.00 0.00 34.13 30.73 2kgq s GLU 53 CO 0.00 0.13 2.01 2.48 -0.49 0.00 0.00 175.26 179.38