#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 0.84 -0.02 -1.24 1.57 -2.01 0.21 116.57 115.92 2kgq h LYS 3 Ca 0.00 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 2kgq h LYS 3 Cb 0.00 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.12 2kgq h LYS 3 CO 0.00 0.56 -0.11 0.00 -0.57 0.00 0.00 179.45 179.33 2kgq s LYS 5 N -2.15 2.22 -0.15 0.00 -0.14 0.06 0.41 119.74 119.98 2kgq s LYS 5 Ca 0.30 -0.87 -0.04 0.00 -1.36 0.00 0.00 55.97 54.00 2kgq s LYS 5 Cb 0.20 -2.19 0.07 0.00 -1.68 0.00 0.00 37.83 34.23 2kgq s LYS 5 CO 0.39 0.57 0.16 0.15 -0.76 0.00 0.00 175.35 175.87 2kgq s LYS 6 N -0.88 0.09 -0.04 1.68 1.02 -0.24 -4.62 119.74 116.75 2kgq s LYS 6 Ca 0.12 0.27 -0.28 0.00 0.02 0.00 0.00 55.97 56.10 2kgq s LYS 6 Cb -0.10 -1.00 -0.03 0.00 -0.52 0.00 0.00 37.83 36.18 2kgq s LYS 6 CO 0.01 -0.52 0.88 0.08 -0.92 0.00 0.00 175.35 174.88 2kgq s VAL 7 N 2.26 4.92 -0.80 3.17 1.01 -1.26 -0.51 120.40 129.20 2kgq s VAL 7 Ca 0.04 1.84 0.02 0.00 0.00 0.00 0.00 61.98 63.88 2kgq s VAL 7 Cb -0.14 -4.22 0.21 0.00 0.00 0.00 0.00 36.38 32.23 2kgq s VAL 7 CO -0.09 0.17 0.71 -1.22 0.00 0.00 0.00 175.10 174.68 2kgq n TYR 8 N 4.01 3.68 0.18 5.22 4.01 0.55 -4.87 117.16 129.94 2kgq n TYR 8 Ca 0.04 -4.12 0.03 0.00 -0.16 0.00 0.00 57.90 53.68 2kgq n TYR 8 Cb 0.51 -0.86 0.11 0.00 -0.31 0.00 0.00 39.34 38.79 2kgq n TYR 8 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 2kgq n GLU 9 N 1.86 0.00 -0.45 -0.72 4.71 -1.26 -1.05 120.64 123.74 2kgq n GLU 9 Ca 0.23 0.40 0.05 0.00 -0.01 0.00 0.00 57.16 57.83 2kgq n GLU 9 Cb 0.37 -1.50 0.22 0.00 -1.01 0.00 0.00 31.44 29.52 2kgq n GLU 9 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 2kgq n ASN 10 N -1.49 3.40 -2.73 1.62 3.02 -1.26 -4.13 115.26 113.69 2kgq n ASN 10 Ca 0.01 -2.42 -0.02 0.00 -0.03 0.00 0.00 54.58 52.12 2kgq n ASN 10 Cb 0.06 -0.54 0.10 0.00 -0.61 0.00 0.00 39.78 38.79 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 0.43 -0.88 -3.05 3.10 4.02 -0.21 -5.09 117.16 115.48 2kgq n TYR 11 Ca 0.15 -1.92 -0.41 0.00 -0.01 0.00 0.00 57.90 55.71 2kgq n TYR 11 Cb 0.70 0.90 -0.06 0.00 -0.02 0.00 0.00 39.34 40.86 2kgq n TYR 11 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 176.86 174.60 2kgq s PRO 12 N -1.30 3.90 -0.00 -0.72 0.05 -1.26 -4.50 135.00 131.17 2kgq s PRO 12 Ca 0.17 0.37 0.02 0.00 0.05 0.00 0.00 61.00 61.61 2kgq s PRO 12 Cb 0.40 -3.74 -0.01 0.00 0.05 0.00 0.00 34.50 31.21 2kgq s PRO 12 CO -0.09 -0.63 -0.07 0.08 0.05 0.00 0.00 177.00 176.34 2kgq s VAL 13 N 2.74 0.57 0.48 -0.36 1.01 -1.26 -4.93 120.40 118.65 2kgq s VAL 13 Ca 0.28 -0.38 0.22 0.00 0.00 0.00 0.00 61.98 62.09 2kgq s VAL 13 Cb -0.15 -0.49 0.39 0.00 0.00 0.00 0.00 36.38 36.14 2kgq s VAL 13 CO 0.12 0.11 1.93 0.77 0.00 0.00 0.00 175.10 178.03 2kgq h SER 14 N 5.82 0.20 -0.07 3.32 4.64 -1.96 0.84 113.55 126.34 2kgq h SER 14 Ca -0.30 0.01 0.02 0.00 -0.47 0.00 0.00 61.79 61.06 2kgq h SER 14 Cb 1.19 -0.02 -0.00 0.00 -0.31 0.00 0.00 62.40 63.25 2kgq h SER 14 CO 0.49 0.10 0.07 0.11 -0.87 0.00 0.00 176.83 176.72 2kgq h LYS 15 N 0.21 0.00 0.00 4.77 1.57 -1.99 0.13 116.57 121.26 2kgq h LYS 15 Ca 0.35 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 59.11 2kgq h LYS 15 Cb 1.09 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.39 2kgq h LYS 15 CO -0.07 0.00 -0.13 0.00 -0.57 0.00 0.00 179.45 178.68 2kgq h GLN 17 N 0.00 0.00 -4.58 0.00 3.07 -0.80 -3.27 115.11 109.53 2kgq h GLN 17 Ca -0.00 0.00 -0.72 0.00 0.09 0.00 0.00 58.65 58.02 2kgq h GLN 17 Cb 0.39 0.00 -0.21 0.00 0.08 0.00 0.00 27.48 27.74 2kgq h GLN 17 CO 0.02 0.00 -0.16 -0.51 0.09 0.00 0.00 178.83 178.26 2kgq s LEU 18 N -4.66 5.36 0.56 0.06 1.43 -1.01 -4.90 118.68 115.51 2kgq s LEU 18 Ca -0.00 -1.17 0.09 0.00 -1.03 0.00 0.00 54.13 52.02 2kgq s LEU 18 Cb 0.01 -2.29 0.50 0.00 0.03 0.00 0.00 46.19 44.44 2kgq s LEU 18 CO 0.04 -0.76 1.22 0.00 0.23 0.00 0.00 176.35 177.08 2kgq h ALA 19 N 8.86 1.64 0.03 4.21 0.00 -1.89 0.86 119.26 132.97 2kgq h ALA 19 Ca -0.28 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 2kgq h ALA 19 Cb 1.10 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.90 2kgq h ALA 19 CO 0.92 -0.64 -0.21 -0.91 0.00 0.00 0.00 179.25 178.41 2kgq h ASN 20 N 0.00 0.14 -0.89 0.00 2.35 -1.90 -3.24 115.58 112.03 2kgq h ASN 20 Ca 0.00 -0.92 -0.01 0.00 -0.55 0.00 0.00 56.30 54.83 2kgq h ASN 20 Cb 1.40 -0.04 -0.04 0.00 0.05 0.00 0.00 38.32 39.68 2kgq h ASN 20 CO 0.00 1.04 0.54 1.56 -1.65 0.00 0.00 177.43 178.92 2kgq h GLN 21 N -0.75 1.22 0.19 0.81 1.08 0.46 -1.84 115.11 116.28 2kgq h GLN 21 Ca -0.03 -0.11 0.01 0.00 -1.45 0.00 0.00 58.65 57.06 2kgq h GLN 21 Cb 1.10 -0.26 -0.04 0.00 -0.05 0.00 0.00 27.48 28.24 2kgq h GLN 21 CO 0.04 0.85 -0.50 0.00 -0.95 0.00 0.00 178.83 178.27 2kgq h ASN 23 N -0.77 0.75 0.24 0.00 -1.07 -1.46 0.81 115.58 114.07 2kgq h ASN 23 Ca -0.02 -0.42 -0.01 0.00 0.07 0.00 0.00 56.30 55.92 2kgq h ASN 23 Cb 0.75 -0.21 0.00 0.00 -2.07 0.00 0.00 38.32 36.79 2kgq h ASN 23 CO -0.23 1.01 -0.11 1.88 0.07 0.00 0.00 177.43 180.04 2kgq h TYR 24 N 0.50 -0.29 -0.30 4.14 0.05 -1.20 -0.26 116.97 119.60 2kgq h TYR 24 Ca 0.07 -0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.83 2kgq h TYR 24 Cb 0.73 0.10 -0.01 0.00 1.01 0.00 0.00 36.73 38.56 2kgq h TYR 24 CO 0.06 -0.03 0.12 -0.44 -1.05 0.00 0.00 178.16 176.82 2kgq h ASP 25 N -0.53 0.42 -0.53 3.88 3.32 0.76 -2.17 116.42 121.58 2kgq h ASP 25 Ca -0.03 -0.17 0.04 0.00 0.02 0.00 0.00 57.03 56.89 2kgq h ASP 25 Cb 0.39 -0.11 -0.04 0.00 0.22 0.00 0.00 39.33 39.79 2kgq h ASP 25 CO 0.05 0.47 0.29 0.00 -1.72 0.00 0.00 179.24 178.34 2kgq h LYS 27 N 0.57 0.83 -0.21 0.00 1.57 -0.83 3.13 116.57 121.63 2kgq h LYS 27 Ca 0.22 -0.05 -0.17 0.00 -1.87 0.00 0.00 60.65 58.79 2kgq h LYS 27 Cb 0.09 -0.19 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 2kgq h LYS 27 CO -0.13 0.55 -0.54 -0.07 -0.57 0.00 0.00 179.45 178.68 2kgq h LEU 28 N 0.85 0.70 0.00 2.94 3.38 -0.59 -2.72 115.31 119.88 2kgq h LEU 28 Ca 0.42 -0.37 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2kgq h LEU 28 Cb 0.37 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 40.92 2kgq h LEU 28 CO -0.25 1.10 -0.77 0.47 0.09 0.00 0.00 178.44 179.09 2kgq n ASP 29 N -3.97 1.68 -1.00 -0.43 8.00 0.12 -4.66 116.55 116.29 2kgq n ASP 29 Ca -0.03 0.37 0.11 0.00 0.71 0.00 0.00 54.79 55.95 2kgq n ASP 29 Cb 0.61 -0.74 0.26 0.00 -0.02 0.00 0.00 41.12 41.23 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 -4.26 2.29 -2.19 -1.24 4.76 0.97 -4.93 118.16 113.56 2kgq n LYS 30 Ca -0.11 -1.96 -0.13 0.00 -2.87 0.00 0.00 58.31 53.24 2kgq n LYS 30 Cb 0.40 -1.47 -0.02 0.00 -1.84 0.00 0.00 35.03 32.10 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 1.15 -1.12 -1.85 2.13 8.25 0.31 -4.86 115.22 119.23 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 0.51 -2.85 0.05 0.00 1.12 0.00 0.00 29.99 28.82 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 -2.55 2.44 0.04 -1.41 0.00 -1.18 -4.82 121.76 114.28 2kgq s ALA 32 Ca 0.00 0.86 -0.17 0.00 0.00 0.00 0.00 51.96 52.66 2kgq s ALA 32 Cb 0.00 -3.42 -0.24 0.00 0.00 0.00 0.00 23.12 19.46 2kgq s ALA 32 CO 0.00 -1.32 1.14 0.00 0.00 0.00 0.00 175.76 175.59 2kgq h ARG 33 N 0.46 0.57 0.00 0.00 3.08 -1.87 -3.36 114.38 113.26 2kgq h ARG 33 Ca -0.49 -0.63 0.00 0.00 0.07 0.00 0.00 59.98 58.93 2kgq h ARG 33 Cb 1.28 0.18 0.00 0.00 0.08 0.00 0.00 29.97 31.51 2kgq h ARG 33 CO 0.54 1.24 0.00 0.43 -1.07 0.00 0.00 179.97 181.11 2kgq n SER 34 N -4.01 0.31 -1.70 7.04 7.64 -1.25 -5.02 113.62 116.64 2kgq n SER 34 Ca -0.11 -0.73 0.00 0.00 1.01 0.00 0.00 58.87 59.05 2kgq n SER 34 Cb 0.80 0.18 0.00 0.00 -1.01 0.00 0.00 64.21 64.18 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 0.18 0.00 3.30 0.23 0.00 -1.26 -3.97 105.19 103.67 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 3.23 -0.08 1.61 0.41 -0.95 -2.67 118.70 120.25 2kgq s GLU 36 Ca 0.00 -0.77 -0.03 0.00 -0.41 0.00 0.00 54.97 53.76 2kgq s GLU 36 Cb 0.00 -2.51 -0.04 0.00 -1.78 0.00 0.00 34.13 29.81 2kgq s GLU 36 CO 0.00 0.17 0.06 0.00 -0.49 0.00 0.00 175.26 174.99 2kgq s PHE 38 N -0.99 1.58 -0.19 0.00 0.40 -0.79 -4.93 117.98 113.06 2kgq s PHE 38 Ca 0.16 -0.66 -0.16 0.00 -0.60 0.00 0.00 56.93 55.66 2kgq s PHE 38 Cb -0.12 -0.77 -0.04 0.00 0.51 0.00 0.00 43.02 42.60 2kgq s PHE 38 CO 0.05 0.24 0.42 0.71 0.70 0.00 0.00 175.22 177.35 2kgq s TYR 39 N -3.11 3.39 0.09 0.36 1.51 -1.26 -1.01 117.35 117.31 2kgq s TYR 39 Ca 0.21 0.67 0.01 0.00 -1.01 0.00 0.00 57.07 56.96 2kgq s TYR 39 Cb 0.01 -2.54 0.01 0.00 -0.11 0.00 0.00 41.96 39.33 2kgq s TYR 39 CO 0.05 0.01 0.12 -0.40 -1.11 0.00 0.00 175.55 174.22 2kgq n ASP 40 N 4.38 0.30 0.14 2.29 5.75 -1.07 -4.96 116.55 123.38 2kgq n ASP 40 Ca -0.08 -1.22 0.01 0.00 -0.01 0.00 0.00 54.79 53.49 2kgq n ASP 40 Cb 0.51 -0.06 0.31 0.00 -1.03 0.00 0.00 41.12 40.84 2kgq n ASP 40 CO 0.00 0.00 0.00 -0.33 -0.11 0.00 0.00 177.20 176.76 2kgq h GLU 41 N 0.00 0.11 0.00 0.11 3.07 -1.98 -1.93 114.58 113.96 2kgq h GLU 41 Ca -0.04 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.78 2kgq h GLU 41 Cb 0.18 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.09 2kgq h GLU 41 CO 0.06 0.47 0.00 1.63 -1.40 0.00 0.00 179.01 179.76 2kgq n LYS 42 N -4.08 0.68 -1.54 2.33 5.02 -1.26 -4.81 118.16 114.51 2kgq n LYS 42 Ca -0.02 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 56.09 2kgq n LYS 42 Cb 0.42 -1.30 -0.08 0.00 -0.02 0.00 0.00 35.03 34.06 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 -0.80 -1.38 -4.04 1.97 5.12 -0.72 -4.96 116.66 111.85 2kgq n ARG 43 Ca 0.10 1.15 -0.26 0.00 -1.93 0.00 0.00 57.85 56.91 2kgq n ARG 43 Cb 0.04 -5.48 -0.05 0.00 -1.16 0.00 0.00 32.46 25.81 2kgq n ARG 43 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2kgq s ASN 44 N -2.76 5.79 -0.51 0.55 4.22 -1.26 -4.87 114.94 116.10 2kgq s ASN 44 Ca 0.00 -0.03 -0.25 0.00 -2.14 0.00 0.00 52.86 50.44 2kgq s ASN 44 Cb 0.00 -1.60 0.03 0.00 1.28 0.00 0.00 41.25 40.97 2kgq s ASN 44 CO 0.00 0.06 0.93 -0.76 -2.04 0.00 0.00 177.10 175.28 2kgq s LEU 45 N -3.18 4.07 -0.21 3.54 1.43 -1.26 -2.58 118.68 120.49 2kgq s LEU 45 Ca 0.32 -0.15 -0.22 0.00 -1.03 0.00 0.00 54.13 53.05 2kgq s LEU 45 Cb -0.10 -2.98 -0.02 0.00 0.03 0.00 0.00 46.19 43.12 2kgq s LEU 45 CO 0.25 -1.14 0.70 -1.10 0.23 0.00 0.00 176.35 175.29 2kgq s GLN 46 N 3.84 4.21 -0.53 1.70 -1.52 -0.18 -4.03 119.66 123.14 2kgq s GLN 46 Ca 0.33 0.73 -0.28 0.00 -1.95 0.00 0.00 55.36 54.19 2kgq s GLN 46 Cb -0.11 -3.60 0.03 0.00 -0.22 0.00 0.00 33.01 29.11 2kgq s GLN 46 CO 0.22 -0.33 1.14 0.00 -0.25 0.00 0.00 175.29 176.07 2kgq s ILE 48 N 4.63 3.94 0.06 0.00 1.01 0.41 -0.33 121.20 130.91 2kgq s ILE 48 Ca 0.44 -1.60 -0.31 0.00 0.00 0.00 0.00 60.65 59.18 2kgq s ILE 48 Cb -0.08 -3.49 -0.07 0.00 0.01 0.00 0.00 42.46 38.84 2kgq s ILE 48 CO 0.28 -0.56 1.48 0.00 0.00 0.00 0.00 174.94 176.14 2kgq s ASP 50 N 1.82 4.91 -0.54 0.00 1.47 -1.26 -1.08 116.67 122.00 2kgq s ASP 50 Ca 0.67 0.04 -0.03 0.00 1.18 0.00 0.00 52.55 54.41 2kgq s ASP 50 Cb -0.36 -1.35 0.14 0.00 -0.34 0.00 0.00 42.92 41.01 2kgq s ASP 50 CO 0.29 0.35 0.35 -0.31 0.68 0.00 0.00 175.17 176.53 2kgq s TYR 51 N -0.74 3.48 0.00 2.11 1.51 0.16 -2.78 117.35 121.09 2kgq s TYR 51 Ca 0.11 -2.55 0.00 0.00 -1.01 0.00 0.00 57.07 53.63 2kgq s TYR 51 Cb -0.11 -3.23 0.00 0.00 -0.11 0.00 0.00 41.96 38.50 2kgq s TYR 51 CO 0.02 -0.90 0.00 0.00 -1.11 0.00 0.00 175.55 173.56 2kgq s GLU 53 N 0.00 4.07 0.00 0.00 8.01 -1.26 -5.10 118.70 124.42 2kgq s GLU 53 Ca 0.00 1.82 0.00 0.00 0.01 0.00 0.00 54.97 56.80 2kgq s GLU 53 Cb 0.00 -2.68 0.00 0.00 -4.31 0.00 0.00 34.13 27.14 2kgq s GLU 53 CO 0.00 -0.30 0.00 2.48 0.01 0.00 0.00 175.26 177.45