#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgq s LYS 3 N 0.00 4.16 0.62 0.11 -0.14 -1.26 -4.93 119.74 118.30 2kgq s LYS 3 Ca 0.00 0.84 0.31 0.00 -1.36 0.00 0.00 55.97 55.76 2kgq s LYS 3 Cb 0.00 -2.61 1.73 0.00 -1.68 0.00 0.00 37.83 35.27 2kgq s LYS 3 CO 0.00 0.24 2.07 0.00 -0.76 0.00 0.00 175.35 176.90 2kgq s LYS 5 N -4.45 4.15 -0.05 0.00 -0.14 -1.26 0.13 119.74 118.12 2kgq s LYS 5 Ca -0.04 0.37 -0.03 0.00 -1.36 0.00 0.00 55.97 54.90 2kgq s LYS 5 Cb 0.13 -3.35 0.03 0.00 -1.68 0.00 0.00 37.83 32.96 2kgq s LYS 5 CO 0.47 0.39 0.13 0.15 -0.76 0.00 0.00 175.35 175.73 2kgq s LYS 6 N -0.11 0.11 0.13 1.68 1.02 0.20 -4.98 119.74 117.78 2kgq s LYS 6 Ca 0.23 0.27 -0.23 0.00 0.02 0.00 0.00 55.97 56.26 2kgq s LYS 6 Cb -0.15 -0.06 -0.07 0.00 -0.52 0.00 0.00 37.83 37.02 2kgq s LYS 6 CO 0.10 -0.09 0.69 0.54 -0.92 0.00 0.00 175.35 175.67 2kgq s VAL 7 N 0.63 4.52 -0.58 3.17 0.11 -1.26 -0.26 120.40 126.72 2kgq s VAL 7 Ca -0.05 1.51 0.04 0.00 -2.93 0.00 0.00 61.98 60.55 2kgq s VAL 7 Cb -0.06 -4.04 0.14 0.00 -1.53 0.00 0.00 36.38 30.89 2kgq s VAL 7 CO -0.03 0.53 0.34 -0.31 -3.33 0.00 0.00 175.10 172.31 2kgq s TYR 8 N -1.12 3.30 0.94 1.54 2.02 -0.34 -4.95 117.35 118.76 2kgq s TYR 8 Ca 0.33 -3.18 -0.12 0.00 -0.37 0.00 0.00 57.07 53.73 2kgq s TYR 8 Cb -0.22 -2.83 0.16 0.00 -0.40 0.00 0.00 41.96 38.67 2kgq s TYR 8 CO 0.23 -0.70 1.09 -1.21 -1.57 0.00 0.00 175.55 173.39 2kgq s GLU 9 N -0.58 0.85 0.00 -0.62 8.01 -1.26 -3.25 118.70 121.85 2kgq s GLU 9 Ca 0.19 0.93 0.00 0.00 0.01 0.00 0.00 54.97 56.10 2kgq s GLU 9 Cb -0.20 -1.75 0.00 0.00 -4.31 0.00 0.00 34.13 27.86 2kgq s GLU 9 CO -0.04 -2.55 0.00 0.09 0.01 0.00 0.00 175.26 172.77 2kgq n ASN 10 N -4.11 -0.32 -0.00 -0.19 3.02 -1.26 -4.79 115.26 107.61 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 0.55 -0.41 -0.04 0.00 -0.61 0.00 0.00 39.78 39.27 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 -2.08 0.00 -1.59 3.10 4.01 -1.20 -5.02 117.16 114.39 2kgq n TYR 11 Ca 0.00 0.00 -0.57 0.00 -0.16 0.00 0.00 57.90 57.17 2kgq n TYR 11 Cb 0.01 -0.10 -0.08 0.00 -0.31 0.00 0.00 39.34 38.85 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 -1.66 0.87 -4.02 -0.72 -0.02 -1.26 -4.93 135.00 123.26 2kgq n PRO 12 Ca -0.01 0.29 -0.11 0.00 -2.02 0.00 0.00 63.50 61.65 2kgq n PRO 12 Cb 0.12 -2.05 -0.11 0.00 -0.02 0.00 0.00 33.50 31.44 2kgq n PRO 12 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 2kgq s VAL 13 N 4.73 0.31 0.60 -1.45 -7.23 -1.26 -4.91 120.40 111.19 2kgq s VAL 13 Ca 1.05 -0.92 0.29 0.00 -1.81 0.00 0.00 61.98 60.59 2kgq s VAL 13 Cb -1.12 -0.41 0.37 0.00 0.56 0.00 0.00 36.38 35.77 2kgq s VAL 13 CO 0.64 -0.40 2.00 -1.28 -0.31 0.00 0.00 175.10 175.75 2kgq h SER 14 N 4.70 0.00 0.23 4.85 0.87 -1.96 0.60 113.55 122.84 2kgq h SER 14 Ca -0.33 0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.18 2kgq h SER 14 Cb 1.21 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.16 2kgq h SER 14 CO 0.42 0.00 -0.23 0.11 -0.53 0.00 0.00 176.83 176.60 2kgq h LYS 15 N 0.00 0.00 0.00 2.24 1.79 -1.96 -1.20 116.57 117.44 2kgq h LYS 15 Ca 0.13 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.60 2kgq h LYS 15 Cb 0.79 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.44 2kgq h LYS 15 CO -0.00 0.23 -0.03 0.00 -1.08 0.00 0.00 179.45 178.56 2kgq h GLN 17 N 0.00 0.00 -4.40 0.00 3.07 -1.26 -3.26 115.11 109.26 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 0.46 0.00 -0.26 0.00 0.08 0.00 0.00 27.48 27.76 2kgq h GLN 17 CO 0.00 0.00 -0.42 -0.51 0.09 0.00 0.00 178.83 177.99 2kgq s LEU 18 N -3.96 5.31 0.44 0.06 1.43 -1.09 -4.92 118.68 115.95 2kgq s LEU 18 Ca -0.01 -1.42 0.08 0.00 -1.03 0.00 0.00 54.13 51.76 2kgq s LEU 18 Cb 0.02 -2.06 0.46 0.00 0.03 0.00 0.00 46.19 44.64 2kgq s LEU 18 CO 0.06 -0.57 1.14 0.00 0.23 0.00 0.00 176.35 177.20 2kgq h ALA 19 N 8.53 1.48 0.07 4.21 0.00 -1.89 0.83 119.26 132.50 2kgq h ALA 19 Ca -0.25 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.54 2kgq h ALA 19 Cb 1.09 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.89 2kgq h ALA 19 CO 0.80 -0.48 -0.54 -0.91 0.00 0.00 0.00 179.25 178.12 2kgq h ASN 20 N 0.00 0.23 -0.84 0.00 2.35 -1.91 -3.24 115.58 112.17 2kgq h ASN 20 Ca 0.00 -0.94 -0.01 0.00 -0.55 0.00 0.00 56.30 54.80 2kgq h ASN 20 Cb 1.20 -0.08 -0.04 0.00 0.05 0.00 0.00 38.32 39.46 2kgq h ASN 20 CO 0.00 1.25 0.48 1.56 -1.65 0.00 0.00 177.43 179.07 2kgq h GLN 21 N -0.67 1.16 0.47 0.81 1.08 0.40 -1.82 115.11 116.53 2kgq h GLN 21 Ca -0.11 -0.12 -0.01 0.00 -1.45 0.00 0.00 58.65 56.96 2kgq h GLN 21 Cb 1.36 -0.24 -0.03 0.00 -0.05 0.00 0.00 27.48 28.53 2kgq h GLN 21 CO 0.06 0.83 -0.52 0.00 -0.95 0.00 0.00 178.83 178.25 2kgq h ASN 23 N -0.99 0.76 0.28 0.00 -1.07 -1.42 0.15 115.58 113.29 2kgq h ASN 23 Ca -0.06 -0.35 -0.01 0.00 0.07 0.00 0.00 56.30 55.95 2kgq h ASN 23 Cb 0.87 -0.21 0.00 0.00 -2.07 0.00 0.00 38.32 36.92 2kgq h ASN 23 CO -0.09 0.94 -0.13 1.88 0.07 0.00 0.00 177.43 180.09 2kgq h TYR 24 N 0.58 -0.35 -0.45 4.14 0.05 -1.26 -0.83 116.97 118.85 2kgq h TYR 24 Ca 0.10 -0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.86 2kgq h TYR 24 Cb 0.59 0.11 -0.02 0.00 1.01 0.00 0.00 36.73 38.43 2kgq h TYR 24 CO 0.05 -0.06 0.22 -0.44 -1.05 0.00 0.00 178.16 176.88 2kgq h ASP 25 N -0.62 0.59 -0.61 3.88 3.32 0.40 -2.32 116.42 121.05 2kgq h ASP 25 Ca -0.04 -0.13 0.03 0.00 0.02 0.00 0.00 57.03 56.91 2kgq h ASP 25 Cb 0.45 -0.15 -0.04 0.00 0.22 0.00 0.00 39.33 39.81 2kgq h ASP 25 CO 0.06 0.55 0.38 0.00 -1.72 0.00 0.00 179.24 178.51 2kgq h LYS 27 N 0.74 0.72 -0.20 0.00 1.57 -0.85 3.39 116.57 121.95 2kgq h LYS 27 Ca 0.25 -0.04 -0.12 0.00 -1.87 0.00 0.00 60.65 58.87 2kgq h LYS 27 Cb 0.02 -0.16 -0.00 0.00 0.08 0.00 0.00 32.23 32.16 2kgq h LYS 27 CO -0.10 0.48 -0.32 -0.07 -0.57 0.00 0.00 179.45 178.87 2kgq h LEU 28 N 0.74 0.63 0.00 2.94 3.38 -0.76 -2.98 115.31 119.26 2kgq h LEU 28 Ca 0.37 -0.53 -0.02 0.00 0.09 0.00 0.00 57.88 57.80 2kgq h LEU 28 Cb 0.34 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 2kgq h LEU 28 CO -0.24 1.04 -0.95 0.47 0.09 0.00 0.00 178.44 178.85 2kgq n ASP 29 N -4.31 1.91 -0.21 -0.43 8.00 0.11 -4.59 116.55 117.02 2kgq n ASP 29 Ca -0.06 0.39 0.15 0.00 0.71 0.00 0.00 54.79 55.99 2kgq n ASP 29 Cb 0.49 -0.77 0.72 0.00 -0.02 0.00 0.00 41.12 41.53 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 -4.48 1.20 -1.35 -1.24 5.02 0.95 -4.89 118.16 113.36 2kgq n LYS 30 Ca -0.14 -0.43 -0.13 0.00 -2.02 0.00 0.00 58.31 55.59 2kgq n LYS 30 Cb 0.48 -1.49 -0.06 0.00 -0.02 0.00 0.00 35.03 33.94 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 -0.53 -0.11 -1.84 2.13 8.25 0.81 -4.85 115.22 119.08 2kgq n HIS 31 Ca 0.20 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 57.32 2kgq n HIS 31 Cb 0.24 -2.80 0.05 0.00 1.12 0.00 0.00 29.99 28.60 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 -2.10 2.44 0.03 -1.41 0.00 -1.13 -4.81 121.76 114.77 2kgq s ALA 32 Ca 0.00 0.82 -0.17 0.00 0.00 0.00 0.00 51.96 52.62 2kgq s ALA 32 Cb 0.00 -3.41 -0.33 0.00 0.00 0.00 0.00 23.12 19.39 2kgq s ALA 32 CO 0.00 -1.31 1.03 0.00 0.00 0.00 0.00 175.76 175.47 2kgq h ARG 33 N 0.40 0.54 0.00 0.00 2.47 -1.87 -3.32 114.38 112.61 2kgq h ARG 33 Ca -0.49 -0.83 0.00 0.00 -1.26 0.00 0.00 59.98 57.40 2kgq h ARG 33 Cb 1.28 0.30 0.00 0.00 -1.65 0.00 0.00 29.97 29.89 2kgq h ARG 33 CO 0.54 1.39 0.00 0.45 0.56 0.00 0.00 179.97 182.91 2kgq n SER 34 N -3.81 0.16 -1.27 7.04 2.88 -1.26 -4.98 113.62 112.38 2kgq n SER 34 Ca -0.15 -0.49 0.00 0.00 -1.33 0.00 0.00 58.87 56.90 2kgq n SER 34 Cb 1.02 0.40 0.00 0.00 -0.75 0.00 0.00 64.21 64.88 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 0.40 0.00 3.37 0.46 0.00 -1.26 -3.92 105.19 104.24 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 3.00 -0.04 1.61 0.41 -0.86 -2.34 118.70 120.48 2kgq s GLU 36 Ca 0.00 -0.73 0.02 0.00 -0.41 0.00 0.00 54.97 53.84 2kgq s GLU 36 Cb 0.00 -2.47 -0.03 0.00 -1.78 0.00 0.00 34.13 29.85 2kgq s GLU 36 CO 0.00 0.35 -0.07 0.00 -0.49 0.00 0.00 175.26 175.05 2kgq s PHE 38 N -0.89 1.53 -0.17 0.00 0.40 -0.76 -4.93 117.98 113.16 2kgq s PHE 38 Ca 0.14 -0.92 -0.12 0.00 -0.60 0.00 0.00 56.93 55.44 2kgq s PHE 38 Cb -0.11 -0.88 -0.05 0.00 0.51 0.00 0.00 43.02 42.49 2kgq s PHE 38 CO 0.04 -0.04 0.22 0.71 0.70 0.00 0.00 175.22 176.85 2kgq s TYR 39 N -3.42 3.45 0.00 0.36 1.51 -1.26 -0.39 117.35 117.60 2kgq s TYR 39 Ca 0.28 0.49 0.00 0.00 -1.01 0.00 0.00 57.07 56.83 2kgq s TYR 39 Cb 0.05 -2.25 0.00 0.00 -0.11 0.00 0.00 41.96 39.65 2kgq s TYR 39 CO 0.08 0.28 0.00 -0.40 -1.11 0.00 0.00 175.55 174.40 2kgq n ASP 40 N 3.47 0.72 0.16 2.29 5.75 -1.10 -4.97 116.55 122.88 2kgq n ASP 40 Ca -0.14 -0.92 0.01 0.00 -0.01 0.00 0.00 54.79 53.73 2kgq n ASP 40 Cb 0.52 0.00 0.30 0.00 -1.03 0.00 0.00 41.12 40.91 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 0.03 0.00 0.11 3.07 -1.98 -2.09 114.58 113.72 2kgq h GLU 41 Ca 0.00 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.85 2kgq h GLU 41 Cb 0.00 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 2kgq h GLU 41 CO 0.00 0.45 0.00 1.63 -1.40 0.00 0.00 179.01 179.69 2kgq n LYS 42 N -4.03 0.73 -1.27 2.33 5.02 -1.26 -4.80 118.16 114.88 2kgq n LYS 42 Ca -0.02 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.17 2kgq n LYS 42 Cb 0.46 -1.19 -0.04 0.00 -0.02 0.00 0.00 35.03 34.24 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 -0.69 -1.71 -3.93 1.97 1.74 -0.78 -4.94 116.66 108.32 2kgq n ARG 43 Ca 0.06 0.84 -0.25 0.00 -0.77 0.00 0.00 57.85 57.73 2kgq n ARG 43 Cb 0.03 -5.22 -0.03 0.00 -1.02 0.00 0.00 32.46 26.23 2kgq n ARG 43 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2kgq s ASN 44 N -2.30 6.34 -0.59 0.55 4.22 -1.26 -4.86 114.94 117.04 2kgq s ASN 44 Ca 0.00 0.17 -0.25 0.00 -2.14 0.00 0.00 52.86 50.64 2kgq s ASN 44 Cb 0.00 -1.91 0.04 0.00 1.28 0.00 0.00 41.25 40.67 2kgq s ASN 44 CO 0.00 0.03 1.00 -0.76 -2.04 0.00 0.00 177.10 175.33 2kgq s LEU 45 N -3.35 4.01 -0.32 3.54 1.43 -1.26 -2.69 118.68 120.04 2kgq s LEU 45 Ca 0.35 -0.41 -0.29 0.00 -1.03 0.00 0.00 54.13 52.74 2kgq s LEU 45 Cb -0.11 -2.78 0.02 0.00 0.03 0.00 0.00 46.19 43.35 2kgq s LEU 45 CO 0.29 -1.34 1.09 -1.10 0.23 0.00 0.00 176.35 175.52 2kgq s GLN 46 N 4.21 4.06 -0.62 1.70 -1.52 0.48 -4.21 119.66 123.75 2kgq s GLN 46 Ca 0.31 1.09 -0.28 0.00 -1.95 0.00 0.00 55.36 54.53 2kgq s GLN 46 Cb -0.12 -3.75 0.03 0.00 -0.22 0.00 0.00 33.01 28.95 2kgq s GLN 46 CO 0.18 -0.91 1.22 0.00 -0.25 0.00 0.00 175.29 175.52 2kgq s ILE 48 N 5.17 4.79 0.08 0.00 1.01 0.97 -1.19 121.20 132.02 2kgq s ILE 48 Ca 0.41 -1.48 -0.30 0.00 0.00 0.00 0.00 60.65 59.27 2kgq s ILE 48 Cb -0.08 -4.03 -0.05 0.00 0.01 0.00 0.00 42.46 38.31 2kgq s ILE 48 CO 0.23 -0.74 1.05 0.00 0.00 0.00 0.00 174.94 175.48 2kgq s ASP 50 N 0.55 5.41 -0.48 0.00 1.47 -1.26 -0.63 116.67 121.73 2kgq s ASP 50 Ca 0.52 0.04 -0.04 0.00 1.18 0.00 0.00 52.55 54.25 2kgq s ASP 50 Cb -0.25 -1.47 0.13 0.00 -0.34 0.00 0.00 42.92 40.98 2kgq s ASP 50 CO 0.30 0.25 0.29 -0.31 0.68 0.00 0.00 175.17 176.38 2kgq s TYR 51 N -1.20 3.52 0.00 2.11 1.51 0.12 -2.78 117.35 120.63 2kgq s TYR 51 Ca 0.23 -2.42 0.00 0.00 -1.01 0.00 0.00 57.07 53.87 2kgq s TYR 51 Cb -0.12 -3.26 0.00 0.00 -0.11 0.00 0.00 41.96 38.47 2kgq s TYR 51 CO 0.15 -0.94 0.00 0.00 -1.11 0.00 0.00 175.55 173.64 2kgq s GLU 53 N 0.00 4.51 0.00 0.00 0.41 -1.26 -5.05 118.70 117.31 2kgq s GLU 53 Ca 0.00 1.11 0.00 0.00 -0.41 0.00 0.00 54.97 55.67 2kgq s GLU 53 Cb 0.00 -3.39 0.00 0.00 -1.78 0.00 0.00 34.13 28.96 2kgq s GLU 53 CO 0.00 0.21 0.00 2.48 -0.49 0.00 0.00 175.26 177.46