#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 0.72 -0.50 0.11 1.57 -2.01 0.21 116.57 116.67 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 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.15 2kgq h LYS 3 CO 0.00 0.48 0.00 0.00 -0.57 0.00 0.00 179.45 179.36 2kgq s LYS 5 N -1.51 1.06 -0.14 0.00 -0.14 0.73 0.04 119.74 119.78 2kgq s LYS 5 Ca 0.01 -0.42 -0.05 0.00 -1.36 0.00 0.00 55.97 54.14 2kgq s LYS 5 Cb 0.01 -1.00 0.06 0.00 -1.68 0.00 0.00 37.83 35.22 2kgq s LYS 5 CO 0.00 0.23 0.29 0.15 -0.76 0.00 0.00 175.35 175.26 2kgq s LYS 6 N -0.15 0.20 0.10 1.68 1.02 -0.33 -4.97 119.74 117.29 2kgq s LYS 6 Ca 0.02 0.75 -0.25 0.00 0.02 0.00 0.00 55.97 56.51 2kgq s LYS 6 Cb -0.06 0.00 -0.07 0.00 -0.52 0.00 0.00 37.83 37.19 2kgq s LYS 6 CO -0.00 -0.25 0.78 0.54 -0.92 0.00 0.00 175.35 175.49 2kgq s VAL 7 N 2.18 4.56 -0.68 3.17 0.11 -1.26 -0.73 120.40 127.75 2kgq s VAL 7 Ca -0.02 1.67 0.02 0.00 -2.93 0.00 0.00 61.98 60.73 2kgq s VAL 7 Cb -0.11 -4.13 0.17 0.00 -1.53 0.00 0.00 36.38 30.77 2kgq s VAL 7 CO -0.09 0.43 0.48 -0.31 -3.33 0.00 0.00 175.10 172.28 2kgq s TYR 8 N -0.54 3.51 0.98 1.54 2.02 -0.37 -4.96 117.35 119.53 2kgq s TYR 8 Ca 0.37 -3.15 -0.12 0.00 -0.37 0.00 0.00 57.07 53.81 2kgq s TYR 8 Cb -0.22 -2.92 0.18 0.00 -0.40 0.00 0.00 41.96 38.61 2kgq s TYR 8 CO 0.25 -0.68 1.08 -1.21 -1.57 0.00 0.00 175.55 173.43 2kgq s GLU 9 N -0.94 0.53 0.00 -0.62 0.41 -1.26 -3.20 118.70 113.62 2kgq s GLU 9 Ca 0.22 0.99 0.00 0.00 -0.41 0.00 0.00 54.97 55.77 2kgq s GLU 9 Cb -0.13 -1.71 0.00 0.00 -1.78 0.00 0.00 34.13 30.51 2kgq s GLU 9 CO -0.10 -2.79 0.00 0.09 -0.49 0.00 0.00 175.26 171.98 2kgq n ASN 10 N -4.28 -0.56 -0.00 -0.19 3.02 -1.26 -4.80 115.26 107.19 2kgq n ASN 10 Ca 0.07 0.00 0.02 0.00 -0.03 0.00 0.00 54.58 54.64 2kgq n ASN 10 Cb 0.54 -0.45 -0.04 0.00 -0.61 0.00 0.00 39.78 39.23 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 -2.14 0.00 -1.56 3.10 4.01 -1.19 -5.02 117.16 114.36 2kgq n TYR 11 Ca 0.00 0.00 -0.59 0.00 -0.16 0.00 0.00 57.90 57.15 2kgq n TYR 11 Cb 0.01 -0.09 -0.09 0.00 -0.31 0.00 0.00 39.34 38.86 2kgq n TYR 11 CO 0.00 0.00 0.00 -2.30 -0.46 0.00 0.00 176.86 174.10 2kgq n PRO 12 N -1.54 0.57 -4.03 -0.72 -0.02 -1.26 -4.92 135.00 123.07 2kgq n PRO 12 Ca -0.00 0.19 -0.12 0.00 -2.02 0.00 0.00 63.50 61.55 2kgq n PRO 12 Cb 0.12 -1.87 -0.11 0.00 -0.02 0.00 0.00 33.50 31.61 2kgq n PRO 12 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2kgq s VAL 13 N 4.72 0.39 0.41 -1.45 0.11 -1.26 -4.88 120.40 118.45 2kgq s VAL 13 Ca 1.07 -1.00 0.14 0.00 -2.93 0.00 0.00 61.98 59.26 2kgq s VAL 13 Cb -1.24 -0.48 0.34 0.00 -1.53 0.00 0.00 36.38 33.46 2kgq s VAL 13 CO 0.67 -0.41 1.93 0.77 -3.33 0.00 0.00 175.10 174.73 2kgq h SER 14 N 4.59 0.44 -0.10 3.54 4.64 -1.96 0.49 113.55 125.19 2kgq h SER 14 Ca -0.34 0.02 0.03 0.00 -0.47 0.00 0.00 61.79 61.03 2kgq h SER 14 Cb 1.20 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 63.22 2kgq h SER 14 CO 0.41 0.24 0.09 0.11 -0.87 0.00 0.00 176.83 176.81 2kgq h LYS 15 N 0.48 0.00 0.00 4.77 1.57 -1.97 0.22 116.57 121.64 2kgq h LYS 15 Ca 0.35 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.12 2kgq h LYS 15 Cb 0.71 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.02 2kgq h LYS 15 CO -0.12 0.00 -0.06 0.00 -0.57 0.00 0.00 179.45 178.70 2kgq n GLN 17 N -3.20 0.04 -3.60 0.00 10.64 0.78 -3.64 117.38 118.40 2kgq n GLN 17 Ca 0.00 0.48 -0.40 0.00 -1.83 0.00 0.00 57.00 55.24 2kgq n GLN 17 Cb 0.32 -2.16 -0.10 0.00 -0.86 0.00 0.00 30.24 27.43 2kgq n GLN 17 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 2kgq s LEU 18 N -3.61 4.97 0.47 2.61 1.43 -1.09 -4.93 118.68 118.54 2kgq s LEU 18 Ca -0.01 -1.30 0.09 0.00 -1.03 0.00 0.00 54.13 51.88 2kgq s LEU 18 Cb 0.02 -2.00 0.47 0.00 0.03 0.00 0.00 46.19 44.70 2kgq s LEU 18 CO 0.05 -0.48 1.16 0.00 0.23 0.00 0.00 176.35 177.31 2kgq h ALA 19 N 8.42 1.52 0.12 4.21 0.00 -1.90 1.03 119.26 132.67 2kgq h ALA 19 Ca -0.24 0.00 -0.16 0.00 0.00 0.00 0.00 54.91 54.50 2kgq h ALA 19 Cb 1.09 0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.90 2kgq h ALA 19 CO 0.72 -0.52 -0.73 -0.91 0.00 0.00 0.00 179.25 177.81 2kgq h ASN 20 N 0.00 0.40 -0.81 0.00 2.35 -1.91 -3.24 115.58 112.37 2kgq h ASN 20 Ca 0.00 -0.95 -0.03 0.00 -0.55 0.00 0.00 56.30 54.76 2kgq h ASN 20 Cb 1.26 -0.13 -0.04 0.00 0.05 0.00 0.00 38.32 39.46 2kgq h ASN 20 CO 0.00 1.35 0.38 1.56 -1.65 0.00 0.00 177.43 179.07 2kgq h GLN 21 N -0.46 1.17 0.19 0.81 1.08 0.83 -1.58 115.11 117.16 2kgq h GLN 21 Ca -0.13 -0.18 0.01 0.00 -1.45 0.00 0.00 58.65 56.90 2kgq h GLN 21 Cb 1.56 -0.21 -0.04 0.00 -0.05 0.00 0.00 27.48 28.74 2kgq h GLN 21 CO 0.13 0.91 -0.50 0.00 -0.95 0.00 0.00 178.83 178.41 2kgq h ASN 23 N -0.78 0.55 0.28 0.00 -1.07 -1.57 0.19 115.58 113.18 2kgq h ASN 23 Ca -0.01 -0.35 -0.01 0.00 0.07 0.00 0.00 56.30 55.99 2kgq h ASN 23 Cb 0.77 -0.15 0.00 0.00 -2.07 0.00 0.00 38.32 36.87 2kgq h ASN 23 CO -0.24 0.78 -0.13 1.88 0.07 0.00 0.00 177.43 179.79 2kgq h TYR 24 N 0.32 -0.34 -0.46 4.14 -1.99 -1.14 0.58 116.97 118.08 2kgq h TYR 24 Ca 0.08 -0.01 -0.03 0.00 2.00 0.00 0.00 58.73 60.77 2kgq h TYR 24 Cb 0.53 0.11 -0.02 0.00 2.00 0.00 0.00 36.73 39.35 2kgq h TYR 24 CO 0.05 -0.15 0.16 -0.44 -0.00 0.00 0.00 178.16 177.78 2kgq h ASP 25 N -0.46 0.65 -0.56 3.88 3.32 0.68 -2.30 116.42 121.64 2kgq h ASP 25 Ca -0.04 -0.19 -0.05 0.00 0.02 0.00 0.00 57.03 56.77 2kgq h ASP 25 Cb 0.34 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 39.70 2kgq h ASP 25 CO 0.06 0.66 0.15 0.00 -1.72 0.00 0.00 179.24 178.39 2kgq h LYS 27 N 0.79 0.34 -0.15 0.00 1.57 0.38 4.38 116.57 123.87 2kgq h LYS 27 Ca 0.18 -0.02 -0.15 0.00 -1.87 0.00 0.00 60.65 58.78 2kgq h LYS 27 Cb 0.32 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.55 2kgq h LYS 27 CO -0.00 0.22 -0.55 -0.07 -0.57 0.00 0.00 179.45 178.48 2kgq h LEU 28 N 0.35 0.51 0.00 2.94 3.38 -1.07 -2.67 115.31 118.75 2kgq h LEU 28 Ca 0.32 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2kgq h LEU 28 Cb 0.44 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.04 2kgq h LEU 28 CO -0.35 0.96 -0.73 0.47 0.09 0.00 0.00 178.44 178.88 2kgq n ASP 29 N -3.94 1.60 -0.74 -0.43 8.00 0.37 -4.69 116.55 116.72 2kgq n ASP 29 Ca -0.03 0.36 0.12 0.00 0.71 0.00 0.00 54.79 55.95 2kgq n ASP 29 Cb 0.60 -0.73 0.21 0.00 -0.02 0.00 0.00 41.12 41.18 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 -4.18 1.95 -3.01 -1.24 4.76 1.28 -4.96 118.16 112.76 2kgq n LYS 30 Ca -0.10 -1.50 -0.21 0.00 -2.87 0.00 0.00 58.31 53.63 2kgq n LYS 30 Cb 0.38 -1.47 0.04 0.00 -1.84 0.00 0.00 35.03 32.14 2kgq n LYS 30 CO 0.00 0.00 0.00 0.72 -1.37 0.00 0.00 177.40 176.75 2kgq n HIS 31 N 0.78 -1.89 -1.84 2.13 8.25 0.72 -4.87 115.22 118.50 2kgq n HIS 31 Ca 0.15 0.53 -0.34 0.00 -0.26 0.00 0.00 57.72 57.80 2kgq n HIS 31 Cb 0.51 -4.28 0.04 0.00 1.12 0.00 0.00 29.99 27.38 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 -3.15 2.48 -0.17 -1.41 0.00 -1.17 -4.82 121.76 113.52 2kgq s ALA 32 Ca 0.31 0.68 -0.24 0.00 0.00 0.00 0.00 51.96 52.70 2kgq s ALA 32 Cb -0.13 -3.35 -0.21 0.00 0.00 0.00 0.00 23.12 19.42 2kgq s ALA 32 CO 0.38 -1.24 0.47 0.00 0.00 0.00 0.00 175.76 175.37 2kgq h ARG 33 N 0.30 0.00 0.00 0.00 2.47 -1.80 -3.38 114.38 111.97 2kgq h ARG 33 Ca -0.48 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.24 2kgq h ARG 33 Cb 1.26 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.58 2kgq h ARG 33 CO 0.54 0.94 0.00 0.43 0.56 0.00 0.00 179.97 182.44 2kgq n SER 34 N -4.54 0.52 -1.63 7.04 7.64 -1.26 -5.04 113.62 116.35 2kgq n SER 34 Ca -0.20 -0.90 0.00 0.00 1.01 0.00 0.00 58.87 58.78 2kgq n SER 34 Cb 0.55 0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.84 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 0.09 -3.74 2.70 0.23 0.00 -1.26 -4.52 105.19 98.68 2kgq n GLY 35 Ca 0.00 -0.46 -0.21 0.00 0.00 0.00 0.00 46.02 45.35 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 -3.09 0.20 -0.13 1.61 0.41 -0.89 -4.73 118.70 112.06 2kgq s GLU 36 Ca 0.00 -0.02 -0.03 0.00 -0.41 0.00 0.00 54.97 54.51 2kgq s GLU 36 Cb 0.00 -1.20 -0.03 0.00 -1.78 0.00 0.00 34.13 31.12 2kgq s GLU 36 CO 0.00 -0.79 -0.04 0.00 -0.49 0.00 0.00 175.26 173.95 2kgq s PHE 38 N 0.03 1.65 -0.12 0.00 0.08 -1.02 -4.94 117.98 113.66 2kgq s PHE 38 Ca 0.01 -0.68 -0.15 0.00 0.12 0.00 0.00 56.93 56.22 2kgq s PHE 38 Cb -0.13 -0.84 -0.05 0.00 -0.57 0.00 0.00 43.02 41.43 2kgq s PHE 38 CO 0.03 0.24 0.38 0.71 -0.10 0.00 0.00 175.22 176.47 2kgq s TYR 39 N -3.11 3.53 0.51 0.36 1.51 -1.26 -0.62 117.35 118.27 2kgq s TYR 39 Ca 0.23 0.77 0.08 0.00 -1.01 0.00 0.00 57.07 57.15 2kgq s TYR 39 Cb 0.02 -2.40 0.08 0.00 -0.11 0.00 0.00 41.96 39.54 2kgq s TYR 39 CO 0.07 0.29 0.66 -0.40 -1.11 0.00 0.00 175.55 175.05 2kgq n ASP 40 N 3.28 2.00 0.21 2.29 5.68 -0.82 -4.96 116.55 124.24 2kgq n ASP 40 Ca -0.11 -2.43 0.05 0.00 -0.50 0.00 0.00 54.79 51.81 2kgq n ASP 40 Cb 0.52 -0.32 0.47 0.00 -1.14 0.00 0.00 41.12 40.65 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 0.00 -0.00 0.11 4.39 -1.98 -1.21 114.58 115.89 2kgq h GLU 41 Ca -0.25 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.45 2kgq h GLU 41 Cb 1.12 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.77 2kgq h GLU 41 CO 0.37 0.26 0.00 1.63 -1.16 0.00 0.00 179.01 180.11 2kgq n LYS 42 N -4.12 1.00 -1.20 2.33 5.02 -1.26 -4.82 118.16 115.11 2kgq n LYS 42 Ca -0.02 -0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.20 2kgq n LYS 42 Cb 0.32 -1.05 -0.03 0.00 -0.02 0.00 0.00 35.03 34.25 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 -0.54 -1.56 -3.45 1.97 1.74 -0.46 -4.96 116.66 109.40 2kgq n ARG 43 Ca 0.02 0.70 -0.31 0.00 -0.77 0.00 0.00 57.85 57.49 2kgq n ARG 43 Cb 0.01 -4.99 -0.05 0.00 -1.02 0.00 0.00 32.46 26.42 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 -2.30 6.57 -0.53 0.55 2.47 -1.26 -4.81 114.94 115.63 2kgq s ASN 44 Ca 0.00 0.83 -0.24 0.00 0.42 0.00 0.00 52.86 53.86 2kgq s ASN 44 Cb 0.00 -2.19 0.04 0.00 -1.45 0.00 0.00 41.25 37.65 2kgq s ASN 44 CO 0.00 -0.07 0.92 -0.76 -3.72 0.00 0.00 177.10 173.47 2kgq s LEU 45 N -2.90 4.13 -0.35 3.21 1.43 -1.26 -1.95 118.68 120.99 2kgq s LEU 45 Ca 0.46 -0.29 -0.29 0.00 -1.03 0.00 0.00 54.13 52.97 2kgq s LEU 45 Cb -0.11 -2.87 0.01 0.00 0.03 0.00 0.00 46.19 43.24 2kgq s LEU 45 CO 0.23 -1.17 1.24 -1.10 0.23 0.00 0.00 176.35 175.78 2kgq s GLN 46 N 3.83 3.86 -0.70 1.70 -1.52 0.21 -4.15 119.66 122.90 2kgq s GLN 46 Ca 0.31 1.04 -0.27 0.00 -1.95 0.00 0.00 55.36 54.48 2kgq s GLN 46 Cb -0.12 -3.87 0.03 0.00 -0.22 0.00 0.00 33.01 28.82 2kgq s GLN 46 CO 0.20 -1.19 1.23 0.00 -0.25 0.00 0.00 175.29 175.28 2kgq s ILE 48 N 5.40 4.17 0.08 0.00 1.01 0.27 -1.24 121.20 130.90 2kgq s ILE 48 Ca 0.35 -1.49 -0.31 0.00 0.00 0.00 0.00 60.65 59.21 2kgq s ILE 48 Cb -0.09 -3.60 -0.06 0.00 0.01 0.00 0.00 42.46 38.72 2kgq s ILE 48 CO 0.17 -0.55 1.25 0.00 0.00 0.00 0.00 174.94 175.80 2kgq s ASP 50 N 1.02 4.95 -0.53 0.00 1.47 -1.26 -1.19 116.67 121.13 2kgq s ASP 50 Ca 0.60 -0.08 -0.03 0.00 1.18 0.00 0.00 52.55 54.22 2kgq s ASP 50 Cb -0.32 -1.23 0.14 0.00 -0.34 0.00 0.00 42.92 41.17 2kgq s ASP 50 CO 0.30 0.26 0.34 -0.31 0.68 0.00 0.00 175.17 176.44 2kgq s TYR 51 N -1.10 3.48 0.00 2.11 1.51 0.11 -2.25 117.35 121.21 2kgq s TYR 51 Ca 0.20 -2.57 0.00 0.00 -1.01 0.00 0.00 57.07 53.69 2kgq s TYR 51 Cb -0.11 -3.22 0.00 0.00 -0.11 0.00 0.00 41.96 38.51 2kgq s TYR 51 CO 0.11 -0.90 0.00 0.00 -1.11 0.00 0.00 175.55 173.65 2kgq s GLU 53 N 0.00 3.89 0.00 0.00 8.01 -1.26 -5.00 118.70 124.34 2kgq s GLU 53 Ca 0.00 1.56 0.00 0.00 0.01 0.00 0.00 54.97 56.54 2kgq s GLU 53 Cb 0.00 -3.96 0.00 0.00 -4.31 0.00 0.00 34.13 25.86 2kgq s GLU 53 CO 0.00 -1.17 0.46 0.66 0.01 0.00 0.00 175.26 175.22