#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 0.65 0.00 -1.24 1.57 -2.01 -3.28 116.57 112.26 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 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.16 2kgq h LYS 3 CO 0.00 0.43 -0.22 0.00 -0.57 0.00 0.00 179.45 179.09 2kgq s LYS 5 N -0.71 4.09 -0.04 0.00 -0.14 -1.24 -0.10 119.74 121.61 2kgq s LYS 5 Ca 0.00 0.46 -0.01 0.00 -1.36 0.00 0.00 55.97 55.06 2kgq s LYS 5 Cb 0.00 -3.29 0.03 0.00 -1.68 0.00 0.00 37.83 32.89 2kgq s LYS 5 CO 0.00 0.52 0.07 0.15 -0.76 0.00 0.00 175.35 175.32 2kgq s LYS 6 N -0.54 -0.02 0.01 1.68 1.02 0.46 -4.04 119.74 118.31 2kgq s LYS 6 Ca 0.25 0.29 -0.26 0.00 0.02 0.00 0.00 55.97 56.27 2kgq s LYS 6 Cb -0.16 -0.28 -0.05 0.00 -0.52 0.00 0.00 37.83 36.82 2kgq s LYS 6 CO 0.13 -0.21 0.80 0.08 -0.92 0.00 0.00 175.35 175.23 2kgq s VAL 7 N 1.38 4.83 -0.55 3.17 1.01 -1.26 -0.08 120.40 128.90 2kgq s VAL 7 Ca -0.06 1.68 0.03 0.00 0.00 0.00 0.00 61.98 63.64 2kgq s VAL 7 Cb -0.12 -4.14 0.14 0.00 0.00 0.00 0.00 36.38 32.25 2kgq s VAL 7 CO -0.04 0.29 0.31 -0.31 0.00 0.00 0.00 175.10 175.35 2kgq s TYR 8 N 0.39 3.25 1.13 5.22 2.02 -0.57 -4.95 117.35 123.83 2kgq s TYR 8 Ca 0.41 -3.12 -0.16 0.00 -0.37 0.00 0.00 57.07 53.83 2kgq s TYR 8 Cb -0.20 -2.87 0.25 0.00 -0.40 0.00 0.00 41.96 38.74 2kgq s TYR 8 CO 0.23 -0.74 1.09 -1.21 -1.57 0.00 0.00 175.55 173.35 2kgq s GLU 9 N -0.36 -0.60 0.00 -0.62 0.41 -1.26 -3.45 118.70 112.81 2kgq s GLU 9 Ca 0.18 0.24 0.00 0.00 -0.41 0.00 0.00 54.97 54.98 2kgq s GLU 9 Cb -0.23 -1.64 0.00 0.00 -1.78 0.00 0.00 34.13 30.47 2kgq s GLU 9 CO -0.02 -3.36 0.00 0.09 -0.49 0.00 0.00 175.26 171.48 2kgq n ASN 10 N -4.57 0.00 -0.00 -0.19 3.02 -1.26 -4.73 115.26 107.52 2kgq n ASN 10 Ca 0.09 0.00 0.03 0.00 -0.03 0.00 0.00 54.58 54.67 2kgq n ASN 10 Cb 0.58 -0.95 -0.05 0.00 -0.61 0.00 0.00 39.78 38.76 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 -1.68 3.10 4.02 -1.22 -5.01 117.16 114.37 2kgq n TYR 11 Ca 0.00 0.00 -0.57 0.00 -0.01 0.00 0.00 57.90 57.32 2kgq n TYR 11 Cb 0.00 -0.08 -0.07 0.00 -0.02 0.00 0.00 39.34 39.17 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 -1.44 1.17 -4.36 -0.72 -0.02 -1.26 -4.93 135.00 123.44 2kgq n PRO 12 Ca 0.00 0.42 -0.19 0.00 -2.02 0.00 0.00 63.50 61.71 2kgq n PRO 12 Cb 0.14 -2.15 -0.14 0.00 -0.02 0.00 0.00 33.50 31.33 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 4.01 0.78 0.48 -1.45 1.01 -1.26 -4.91 120.40 119.05 2kgq s VAL 13 Ca 1.00 -0.52 0.27 0.00 0.00 0.00 0.00 61.98 62.73 2kgq s VAL 13 Cb -1.05 -0.67 0.46 0.00 0.00 0.00 0.00 36.38 35.13 2kgq s VAL 13 CO 0.64 0.15 1.83 0.28 0.00 0.00 0.00 175.10 177.99 2kgq h SER 14 N 5.69 0.18 0.16 3.32 0.02 -1.95 1.60 113.55 122.59 2kgq h SER 14 Ca -0.32 0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 60.64 2kgq h SER 14 Cb 1.18 -0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.71 2kgq h SER 14 CO 0.48 0.05 -0.11 0.11 -1.14 0.00 0.00 176.83 176.22 2kgq h LYS 15 N 0.17 0.00 0.00 3.45 1.57 -1.98 -0.41 116.57 119.37 2kgq h LYS 15 Ca 0.52 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.30 2kgq h LYS 15 Cb 1.72 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.03 2kgq h LYS 15 CO -0.11 0.11 0.00 0.00 -0.57 0.00 0.00 179.45 178.88 2kgq h GLN 17 N 0.00 0.00 -4.34 0.00 3.07 -1.11 -3.25 115.11 109.48 2kgq h GLN 17 Ca 0.00 0.00 -0.73 0.00 0.09 0.00 0.00 58.65 58.01 2kgq h GLN 17 Cb 0.18 0.00 -0.25 0.00 0.08 0.00 0.00 27.48 27.48 2kgq h GLN 17 CO 0.00 0.00 -0.38 -0.51 0.09 0.00 0.00 178.83 178.03 2kgq s LEU 18 N -4.18 5.49 0.38 0.06 1.43 -1.03 -4.91 118.68 115.92 2kgq s LEU 18 Ca -0.01 -1.49 0.05 0.00 -1.03 0.00 0.00 54.13 51.66 2kgq s LEU 18 Cb 0.01 -2.09 0.28 0.00 0.03 0.00 0.00 46.19 44.42 2kgq s LEU 18 CO 0.05 -0.62 0.99 0.00 0.23 0.00 0.00 176.35 176.99 2kgq h ALA 19 N 8.60 1.46 0.18 4.21 0.00 -1.90 1.56 119.26 133.38 2kgq h ALA 19 Ca -0.26 0.00 -0.27 0.00 0.00 0.00 0.00 54.91 54.38 2kgq h ALA 19 Cb 1.10 0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.91 2kgq h ALA 19 CO 0.84 -0.46 -1.25 -0.91 0.00 0.00 0.00 179.25 177.47 2kgq h ASN 20 N 0.00 0.60 -0.64 0.00 2.35 -1.91 -3.22 115.58 112.76 2kgq h ASN 20 Ca 0.00 -0.92 -0.06 0.00 -0.55 0.00 0.00 56.30 54.77 2kgq h ASN 20 Cb 1.26 -0.20 -0.03 0.00 0.05 0.00 0.00 38.32 39.41 2kgq h ASN 20 CO 0.00 1.59 0.17 1.56 -1.65 0.00 0.00 177.43 179.10 2kgq h GLN 21 N -0.13 1.02 0.49 0.81 1.08 0.20 -1.87 115.11 116.70 2kgq h GLN 21 Ca -0.23 -0.24 -0.01 0.00 -1.45 0.00 0.00 58.65 56.72 2kgq h GLN 21 Cb 1.90 -0.14 -0.02 0.00 -0.05 0.00 0.00 27.48 29.16 2kgq h GLN 21 CO 0.18 0.91 -0.50 0.00 -0.95 0.00 0.00 178.83 178.47 2kgq h ASN 23 N -0.99 0.79 -0.13 0.00 -1.07 -1.57 0.16 115.58 112.76 2kgq h ASN 23 Ca -0.06 -0.20 -0.02 0.00 0.07 0.00 0.00 56.30 56.09 2kgq h ASN 23 Cb 0.87 -0.21 -0.01 0.00 -2.07 0.00 0.00 38.32 36.91 2kgq h ASN 23 CO -0.07 0.78 0.01 1.88 0.07 0.00 0.00 177.43 180.11 2kgq h TYR 24 N 0.75 0.24 -0.60 4.14 -1.99 -1.22 -2.12 116.97 116.17 2kgq h TYR 24 Ca 0.18 -0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.87 2kgq h TYR 24 Cb 0.27 -0.06 -0.03 0.00 2.00 0.00 0.00 36.73 38.91 2kgq h TYR 24 CO 0.02 0.42 0.38 -0.44 -0.00 0.00 0.00 178.16 178.54 2kgq h ASP 25 N -0.01 0.70 -0.54 3.88 3.32 0.96 -2.22 116.42 122.50 2kgq h ASP 25 Ca 0.04 -0.04 0.04 0.00 0.02 0.00 0.00 57.03 57.09 2kgq h ASP 25 Cb 0.32 -0.18 -0.04 0.00 0.22 0.00 0.00 39.33 39.65 2kgq h ASP 25 CO 0.00 0.53 0.29 0.00 -1.72 0.00 0.00 179.24 178.35 2kgq h LYS 27 N 0.56 0.73 -0.29 0.00 1.57 -0.94 3.13 116.57 121.33 2kgq h LYS 27 Ca 0.24 -0.04 -0.18 0.00 -1.87 0.00 0.00 60.65 58.80 2kgq h LYS 27 Cb 0.12 -0.16 -0.00 0.00 0.08 0.00 0.00 32.23 32.26 2kgq h LYS 27 CO -0.15 0.48 -0.51 -0.07 -0.57 0.00 0.00 179.45 178.63 2kgq h LEU 28 N 0.75 0.91 0.00 2.94 3.38 -0.65 -2.80 115.31 119.84 2kgq h LEU 28 Ca 0.40 -0.47 0.00 0.00 0.09 0.00 0.00 57.88 57.90 2kgq h LEU 28 Cb 0.39 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.88 2kgq h LEU 28 CO -0.26 1.26 -0.74 0.47 0.09 0.00 0.00 178.44 179.26 2kgq n ASP 29 N -4.01 1.65 -0.70 -0.43 8.00 0.14 -4.63 116.55 116.57 2kgq n ASP 29 Ca -0.04 0.38 0.11 0.00 0.71 0.00 0.00 54.79 55.95 2kgq n ASP 29 Cb 0.61 -0.74 0.33 0.00 -0.02 0.00 0.00 41.12 41.30 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 -4.23 1.92 -1.38 -1.24 4.76 0.95 -4.91 118.16 114.02 2kgq n LYS 30 Ca -0.10 -1.38 -0.14 0.00 -2.87 0.00 0.00 58.31 53.82 2kgq n LYS 30 Cb 0.38 -1.43 -0.06 0.00 -1.84 0.00 0.00 35.03 32.09 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 0.61 -0.08 -0.68 2.13 8.25 0.40 -4.86 115.22 120.99 2kgq n HIS 31 Ca 0.17 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.34 2kgq n HIS 31 Cb 0.40 -2.89 0.25 0.00 1.12 0.00 0.00 29.99 28.87 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 -2.17 -0.21 -0.02 -1.41 0.00 -1.15 -4.79 121.76 112.02 2kgq s ALA 32 Ca 0.00 -0.51 -0.02 0.00 0.00 0.00 0.00 51.96 51.43 2kgq s ALA 32 Cb 0.00 -3.08 -0.01 0.00 0.00 0.00 0.00 23.12 20.04 2kgq s ALA 32 CO 0.00 -3.90 -0.04 0.54 0.00 0.00 0.00 175.76 172.37 2kgq n ARG 33 N -5.00 0.06 -1.30 0.00 1.74 -1.16 -3.96 116.66 107.02 2kgq n ARG 33 Ca 0.07 0.02 0.02 0.00 -0.77 0.00 0.00 57.85 57.20 2kgq n ARG 33 Cb 0.57 -0.59 0.10 0.00 -1.02 0.00 0.00 32.46 31.52 2kgq n ARG 33 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 2kgq n SER 34 N -2.71 1.67 -3.99 0.55 2.88 -1.26 -4.87 113.62 105.89 2kgq n SER 34 Ca -0.01 -2.91 -0.37 0.00 -1.33 0.00 0.00 58.87 54.24 2kgq n SER 34 Cb 0.05 -0.41 0.03 0.00 -0.75 0.00 0.00 64.21 63.13 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 -0.35 -2.90 3.19 0.46 0.00 -1.26 -4.79 105.19 99.54 2kgq n GLY 35 Ca 0.14 -0.11 -0.09 0.00 0.00 0.00 0.00 46.02 45.96 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 -2.02 0.80 -0.10 1.61 8.01 -0.56 -4.08 118.70 122.36 2kgq s GLU 36 Ca 0.35 -0.95 -0.01 0.00 0.01 0.00 0.00 54.97 54.36 2kgq s GLU 36 Cb 0.10 0.32 -0.03 0.00 -4.31 0.00 0.00 34.13 30.21 2kgq s GLU 36 CO 0.63 -0.24 -0.06 0.00 0.01 0.00 0.00 175.26 175.60 2kgq s PHE 38 N -0.30 2.11 -0.16 0.00 0.40 -0.69 -4.91 117.98 114.44 2kgq s PHE 38 Ca 0.04 -0.57 -0.13 0.00 -0.60 0.00 0.00 56.93 55.67 2kgq s PHE 38 Cb -0.13 -1.14 -0.05 0.00 0.51 0.00 0.00 43.02 42.21 2kgq s PHE 38 CO 0.02 0.45 0.28 0.71 0.70 0.00 0.00 175.22 177.38 2kgq s TYR 39 N -2.81 3.47 0.00 0.36 1.51 -1.26 -0.51 117.35 118.11 2kgq s TYR 39 Ca 0.30 0.58 0.00 0.00 -1.01 0.00 0.00 57.07 56.94 2kgq s TYR 39 Cb 0.02 -2.31 0.00 0.00 -0.11 0.00 0.00 41.96 39.56 2kgq s TYR 39 CO 0.13 0.28 0.00 -0.40 -1.11 0.00 0.00 175.55 174.45 2kgq n ASP 40 N 3.43 0.49 0.08 2.29 5.75 -1.10 -4.97 116.55 122.52 2kgq n ASP 40 Ca -0.13 -0.38 -0.08 0.00 -0.01 0.00 0.00 54.79 54.20 2kgq n ASP 40 Cb 0.52 0.00 0.04 0.00 -1.03 0.00 0.00 41.12 40.65 2kgq n ASP 40 CO 0.00 0.00 0.00 1.05 -0.11 0.00 0.00 177.20 178.14 2kgq h GLU 41 N 0.00 0.25 0.00 0.11 9.09 -1.98 -2.82 114.58 119.23 2kgq h GLU 41 Ca 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 59.36 59.19 2kgq h GLU 41 Cb 0.00 0.05 0.00 0.00 -1.65 0.00 0.00 28.75 27.15 2kgq h GLU 41 CO 0.00 0.89 0.00 1.63 0.05 0.00 0.00 179.01 181.58 2kgq n LYS 42 N -3.76 0.69 -1.50 1.06 5.02 -1.26 -4.80 118.16 113.61 2kgq n LYS 42 Ca -0.03 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.08 2kgq n LYS 42 Cb 0.72 -1.20 -0.07 0.00 -0.02 0.00 0.00 35.03 34.46 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 -0.70 -1.50 -3.84 1.97 5.12 -1.06 -4.96 116.66 111.69 2kgq n ARG 43 Ca 0.07 1.11 -0.26 0.00 -1.93 0.00 0.00 57.85 56.83 2kgq n ARG 43 Cb 0.03 -5.48 -0.03 0.00 -1.16 0.00 0.00 32.46 25.82 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 -2.66 6.35 -0.62 0.55 4.22 -1.26 -4.86 114.94 116.66 2kgq s ASN 44 Ca 0.00 0.26 -0.24 0.00 -2.14 0.00 0.00 52.86 50.74 2kgq s ASN 44 Cb 0.00 -1.95 0.05 0.00 1.28 0.00 0.00 41.25 40.63 2kgq s ASN 44 CO 0.00 -0.00 1.00 -0.76 -2.04 0.00 0.00 177.10 175.29 2kgq s LEU 45 N -3.35 4.09 -0.33 3.54 1.43 -1.26 -2.72 118.68 120.08 2kgq s LEU 45 Ca 0.36 -0.62 -0.29 0.00 -1.03 0.00 0.00 54.13 52.55 2kgq s LEU 45 Cb -0.11 -2.63 0.02 0.00 0.03 0.00 0.00 46.19 43.49 2kgq s LEU 45 CO 0.29 -1.39 1.12 -1.10 0.23 0.00 0.00 176.35 175.50 2kgq s GLN 46 N 4.23 4.00 -0.43 1.70 -1.52 0.33 -4.16 119.66 123.81 2kgq s GLN 46 Ca 0.28 1.05 -0.28 0.00 -1.95 0.00 0.00 55.36 54.45 2kgq s GLN 46 Cb -0.14 -3.78 0.02 0.00 -0.22 0.00 0.00 33.01 28.90 2kgq s GLN 46 CO 0.15 -1.00 1.06 0.00 -0.25 0.00 0.00 175.29 175.25 2kgq s ILE 48 N 4.04 4.31 0.03 0.00 1.01 0.87 -1.51 121.20 129.94 2kgq s ILE 48 Ca 0.44 -1.54 -0.30 0.00 0.00 0.00 0.00 60.65 59.25 2kgq s ILE 48 Cb -0.09 -3.72 -0.05 0.00 0.01 0.00 0.00 42.46 38.61 2kgq s ILE 48 CO 0.26 -0.63 1.25 0.00 0.00 0.00 0.00 174.94 175.82 2kgq s ASP 50 N 1.29 5.31 -0.46 0.00 1.47 -1.26 -0.40 116.67 122.62 2kgq s ASP 50 Ca 0.59 0.00 -0.04 0.00 1.18 0.00 0.00 52.55 54.28 2kgq s ASP 50 Cb -0.29 -1.41 0.12 0.00 -0.34 0.00 0.00 42.92 41.00 2kgq s ASP 50 CO 0.27 0.24 0.28 -0.31 0.68 0.00 0.00 175.17 176.33 2kgq s TYR 51 N -1.20 3.53 0.00 2.11 1.51 0.86 -2.99 117.35 121.18 2kgq s TYR 51 Ca 0.23 -2.34 0.00 0.00 -1.01 0.00 0.00 57.07 53.95 2kgq s TYR 51 Cb -0.12 -3.29 0.00 0.00 -0.11 0.00 0.00 41.96 38.44 2kgq s TYR 51 CO 0.14 -0.96 0.00 0.00 -1.11 0.00 0.00 175.55 173.62 2kgq s GLU 53 N 0.00 4.05 0.00 0.00 0.41 -1.26 -4.98 118.70 116.91 2kgq s GLU 53 Ca 0.00 -0.26 0.31 0.00 -0.41 0.00 0.00 54.97 54.60 2kgq s GLU 53 Cb 0.00 -3.57 1.84 0.00 -1.78 0.00 0.00 34.13 30.62 2kgq s GLU 53 CO 0.00 0.00 2.17 2.48 -0.49 0.00 0.00 175.26 179.42