#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 4.09 0.59 -1.24 1.02 -1.26 -4.94 119.74 118.01 2kgq s LYS 3 Ca 0.00 0.78 0.29 0.00 0.02 0.00 0.00 55.97 57.06 2kgq s LYS 3 Cb 0.00 -2.49 1.63 0.00 -0.52 0.00 0.00 37.83 36.45 2kgq s LYS 3 CO 0.00 0.18 2.05 0.00 -0.92 0.00 0.00 175.35 176.66 2kgq s LYS 5 N -4.60 4.26 -0.02 0.00 -0.14 -1.26 0.02 119.74 118.01 2kgq s LYS 5 Ca -0.04 0.40 0.00 0.00 -1.36 0.00 0.00 55.97 54.97 2kgq s LYS 5 Cb 0.15 -3.40 0.02 0.00 -1.68 0.00 0.00 37.83 32.93 2kgq s LYS 5 CO 0.53 0.26 0.02 0.15 -0.76 0.00 0.00 175.35 175.55 2kgq s LYS 6 N 0.30 0.01 0.10 1.68 1.02 -0.09 -5.00 119.74 117.76 2kgq s LYS 6 Ca 0.24 0.14 -0.28 0.00 0.02 0.00 0.00 55.97 56.09 2kgq s LYS 6 Cb -0.15 -0.22 -0.06 0.00 -0.52 0.00 0.00 37.83 36.88 2kgq s LYS 6 CO 0.10 -0.13 0.89 0.08 -0.92 0.00 0.00 175.35 175.37 2kgq s VAL 7 N 0.84 4.55 -0.63 3.17 1.01 -1.26 -0.23 120.40 127.85 2kgq s VAL 7 Ca -0.07 1.91 0.05 0.00 0.00 0.00 0.00 61.98 63.87 2kgq s VAL 7 Cb -0.10 -4.25 0.17 0.00 0.00 0.00 0.00 36.38 32.20 2kgq s VAL 7 CO -0.02 0.35 0.46 -1.22 0.00 0.00 0.00 175.10 174.67 2kgq n TYR 8 N 2.68 2.18 -0.46 5.22 4.01 -0.26 -4.93 117.16 125.60 2kgq n TYR 8 Ca 0.00 -4.05 -0.29 0.00 -0.16 0.00 0.00 57.90 53.40 2kgq n TYR 8 Cb 0.49 -0.40 0.27 0.00 -0.31 0.00 0.00 39.34 39.40 2kgq n TYR 8 CO 0.00 0.00 0.00 -1.21 -0.46 0.00 0.00 176.86 175.19 2kgq s GLU 9 N -1.09 -1.70 0.00 -0.72 8.01 -1.26 -3.18 118.70 118.76 2kgq s GLU 9 Ca 0.27 0.62 0.00 0.00 0.01 0.00 0.00 54.97 55.87 2kgq s GLU 9 Cb -0.02 -1.48 0.00 0.00 -4.31 0.00 0.00 34.13 28.32 2kgq s GLU 9 CO -0.18 -4.18 0.00 0.09 0.01 0.00 0.00 175.26 171.00 2kgq n ASN 10 N -5.21 0.00 0.00 -0.19 3.02 -1.26 -4.74 115.26 106.87 2kgq n ASN 10 Ca 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 2kgq n ASN 10 Cb 0.56 -0.54 0.00 0.00 -0.61 0.00 0.00 39.78 39.19 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 -2.77 3.10 4.02 -1.19 -5.02 117.16 113.30 2kgq n TYR 11 Ca 0.00 -0.37 -0.42 0.00 -0.01 0.00 0.00 57.90 57.10 2kgq n TYR 11 Cb 0.00 -0.04 -0.03 0.00 -0.02 0.00 0.00 39.34 39.25 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 -0.73 4.17 0.06 -0.72 0.04 -1.26 -4.78 135.00 131.78 2kgq s PRO 12 Ca 0.00 1.09 0.02 0.00 0.04 0.00 0.00 61.00 62.15 2kgq s PRO 12 Cb 0.00 -3.67 -0.03 0.00 0.04 0.00 0.00 34.50 30.85 2kgq s PRO 12 CO 0.00 -0.64 -0.08 0.08 0.04 0.00 0.00 177.00 176.41 2kgq s VAL 13 N 3.12 0.59 0.48 -0.36 1.01 -1.26 -4.88 120.40 119.10 2kgq s VAL 13 Ca 0.40 -1.31 0.26 0.00 0.00 0.00 0.00 61.98 61.33 2kgq s VAL 13 Cb -0.15 -0.90 0.44 0.00 0.00 0.00 0.00 36.38 35.78 2kgq s VAL 13 CO 0.09 -0.51 1.86 -1.28 0.00 0.00 0.00 175.10 175.25 2kgq h SER 14 N 4.09 0.20 0.02 3.32 0.87 -1.96 1.36 113.55 121.45 2kgq h SER 14 Ca -0.36 0.03 -0.00 0.00 -1.23 0.00 0.00 61.79 60.23 2kgq h SER 14 Cb 1.19 -0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 63.14 2kgq h SER 14 CO 0.47 0.06 -0.01 0.11 -0.53 0.00 0.00 176.83 176.93 2kgq h LYS 15 N 0.19 0.00 0.00 2.24 1.57 -1.98 0.43 116.57 119.02 2kgq h LYS 15 Ca 0.47 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.23 2kgq h LYS 15 Cb 1.54 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.85 2kgq h LYS 15 CO -0.10 0.01 -0.12 0.00 -0.57 0.00 0.00 179.45 178.67 2kgq h GLN 17 N 0.00 0.00 -4.38 0.00 3.07 -0.95 -3.26 115.11 109.59 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 0.33 0.00 -0.26 0.00 0.08 0.00 0.00 27.48 27.64 2kgq h GLN 17 CO 0.02 0.00 -0.41 -0.51 0.09 0.00 0.00 178.83 178.02 2kgq s LEU 18 N -4.14 5.37 0.42 0.06 1.43 -0.94 -4.92 118.68 115.96 2kgq s LEU 18 Ca -0.01 -1.43 0.06 0.00 -1.03 0.00 0.00 54.13 51.72 2kgq s LEU 18 Cb 0.02 -2.07 0.31 0.00 0.03 0.00 0.00 46.19 44.48 2kgq s LEU 18 CO 0.05 -0.59 1.03 0.00 0.23 0.00 0.00 176.35 177.08 2kgq h ALA 19 N 8.56 1.51 0.08 4.21 0.00 -1.88 1.06 119.26 132.80 2kgq h ALA 19 Ca -0.25 0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.55 2kgq h ALA 19 Cb 1.09 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.90 2kgq h ALA 19 CO 0.81 -0.51 -0.47 -0.91 0.00 0.00 0.00 179.25 178.18 2kgq h ASN 20 N 0.00 0.28 -0.84 0.00 2.35 -1.91 -3.24 115.58 112.22 2kgq h ASN 20 Ca 0.00 -0.96 -0.02 0.00 -0.55 0.00 0.00 56.30 54.77 2kgq h ASN 20 Cb 1.30 -0.09 -0.04 0.00 0.05 0.00 0.00 38.32 39.54 2kgq h ASN 20 CO 0.00 1.22 0.45 1.56 -1.65 0.00 0.00 177.43 179.00 2kgq h GLN 21 N -0.61 1.19 0.22 0.81 1.08 0.92 -1.91 115.11 116.81 2kgq h GLN 21 Ca -0.08 -0.15 0.01 0.00 -1.45 0.00 0.00 58.65 56.97 2kgq h GLN 21 Cb 1.36 -0.23 -0.04 0.00 -0.05 0.00 0.00 27.48 28.52 2kgq h GLN 21 CO 0.09 0.89 -0.52 0.00 -0.95 0.00 0.00 178.83 178.34 2kgq h ASN 23 N -0.81 0.68 0.16 0.00 -1.07 -1.57 0.16 115.58 113.12 2kgq h ASN 23 Ca -0.02 -0.38 -0.01 0.00 0.07 0.00 0.00 56.30 55.96 2kgq h ASN 23 Cb 0.78 -0.19 0.00 0.00 -2.07 0.00 0.00 38.32 36.84 2kgq h ASN 23 CO -0.23 0.91 -0.07 1.88 0.07 0.00 0.00 177.43 179.99 2kgq h TYR 24 N 0.45 -0.19 -0.19 4.14 0.05 -1.22 0.96 116.97 120.96 2kgq h TYR 24 Ca 0.08 -0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.84 2kgq h TYR 24 Cb 0.63 0.06 -0.01 0.00 1.01 0.00 0.00 36.73 38.43 2kgq h TYR 24 CO 0.05 0.04 0.05 -0.44 -1.05 0.00 0.00 178.16 176.82 2kgq h ASP 25 N -0.41 0.29 -0.61 3.88 3.32 0.65 -2.35 116.42 121.19 2kgq h ASP 25 Ca -0.02 -0.22 0.02 0.00 0.02 0.00 0.00 57.03 56.83 2kgq h ASP 25 Cb 0.32 -0.08 -0.04 0.00 0.22 0.00 0.00 39.33 39.76 2kgq h ASP 25 CO 0.04 0.43 0.39 0.00 -1.72 0.00 0.00 179.24 178.37 2kgq h LYS 27 N 0.77 0.59 -0.14 0.00 1.57 -0.65 3.16 116.57 121.88 2kgq h LYS 27 Ca 0.24 -0.04 -0.15 0.00 -1.87 0.00 0.00 60.65 58.83 2kgq h LYS 27 Cb -0.03 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.14 2kgq h LYS 27 CO -0.08 0.39 -0.56 -0.07 -0.57 0.00 0.00 179.45 178.56 2kgq h LEU 28 N 0.61 0.47 0.00 2.94 3.38 -0.77 -2.65 115.31 119.29 2kgq h LEU 28 Ca 0.40 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2kgq h LEU 28 Cb 0.48 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.09 2kgq h LEU 28 CO -0.31 0.93 -0.66 0.47 0.09 0.00 0.00 178.44 178.97 2kgq n ASP 29 N -3.93 1.49 -1.04 -0.43 8.00 0.64 -4.68 116.55 116.60 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 -0.72 0.21 0.00 -0.02 0.00 0.00 41.12 41.19 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 -4.07 2.38 -2.35 -1.24 4.76 0.97 -4.95 118.16 113.66 2kgq n LYS 30 Ca -0.09 -2.06 -0.19 0.00 -2.87 0.00 0.00 58.31 53.10 2kgq n LYS 30 Cb 0.34 -1.49 -0.01 0.00 -1.84 0.00 0.00 35.03 32.03 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 1.32 -1.01 -1.67 2.13 8.25 0.32 -4.88 115.22 119.68 2kgq n HIS 31 Ca 0.18 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.30 2kgq n HIS 31 Cb 0.58 -3.73 0.06 0.00 1.12 0.00 0.00 29.99 28.02 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 -2.94 2.33 -0.07 -1.41 0.00 -1.19 -4.82 121.76 113.65 2kgq s ALA 32 Ca 0.00 0.79 -0.23 0.00 0.00 0.00 0.00 51.96 52.52 2kgq s ALA 32 Cb 0.00 -3.41 -0.30 0.00 0.00 0.00 0.00 23.12 19.41 2kgq s ALA 32 CO 0.00 -1.51 0.84 0.00 0.00 0.00 0.00 175.76 175.09 2kgq h ARG 33 N 0.07 0.23 0.00 0.00 2.47 -1.84 -3.36 114.38 111.95 2kgq h ARG 33 Ca -0.48 -0.40 0.00 0.00 -1.26 0.00 0.00 59.98 57.84 2kgq h ARG 33 Cb 1.28 0.15 0.00 0.00 -1.65 0.00 0.00 29.97 29.75 2kgq h ARG 33 CO 0.52 1.19 0.00 0.43 0.56 0.00 0.00 179.97 182.67 2kgq n SER 34 N -4.21 0.28 -2.39 7.04 7.64 -1.26 -5.02 113.62 115.69 2kgq n SER 34 Ca -0.14 -0.64 0.00 0.00 1.01 0.00 0.00 58.87 59.09 2kgq n SER 34 Cb 0.76 0.26 0.00 0.00 -1.01 0.00 0.00 64.21 64.22 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 0.26 0.00 3.33 0.23 0.00 -1.26 -4.08 105.19 103.66 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 3.39 -0.09 1.61 0.41 -0.41 -3.75 118.70 119.86 2kgq s GLU 36 Ca 0.00 -0.63 -0.02 0.00 -0.41 0.00 0.00 54.97 53.91 2kgq s GLU 36 Cb 0.00 -2.94 -0.03 0.00 -1.78 0.00 0.00 34.13 29.38 2kgq s GLU 36 CO 0.00 -0.11 -0.01 0.00 -0.49 0.00 0.00 175.26 174.65 2kgq s PHE 38 N -0.71 1.55 -0.06 0.00 0.40 -0.86 -4.94 117.98 113.36 2kgq s PHE 38 Ca 0.11 -0.84 -0.18 0.00 -0.60 0.00 0.00 56.93 55.42 2kgq s PHE 38 Cb -0.12 -0.87 -0.05 0.00 0.51 0.00 0.00 43.02 42.50 2kgq s PHE 38 CO 0.02 0.05 0.49 0.71 0.70 0.00 0.00 175.22 177.19 2kgq s TYR 39 N -3.32 3.61 0.45 0.36 1.51 -1.26 -0.58 117.35 118.11 2kgq s TYR 39 Ca 0.26 1.00 0.06 0.00 -1.01 0.00 0.00 57.07 57.37 2kgq s TYR 39 Cb 0.04 -2.51 0.06 0.00 -0.11 0.00 0.00 41.96 39.45 2kgq s TYR 39 CO 0.07 0.33 0.49 -0.40 -1.11 0.00 0.00 175.55 174.93 2kgq n ASP 40 N 2.97 2.02 0.19 2.29 5.68 -0.75 -4.94 116.55 124.01 2kgq n ASP 40 Ca -0.09 -2.35 0.03 0.00 -0.50 0.00 0.00 54.79 51.88 2kgq n ASP 40 Cb 0.52 -0.19 0.40 0.00 -1.14 0.00 0.00 41.12 40.70 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 0.04 -0.16 0.11 4.39 -1.98 -1.50 114.58 115.48 2kgq h GLU 41 Ca -0.24 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.44 2kgq h GLU 41 Cb 1.00 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.64 2kgq h GLU 41 CO 0.37 0.32 0.00 1.63 -1.16 0.00 0.00 179.01 180.17 2kgq n LYS 42 N -4.19 1.05 -1.18 2.33 5.02 -1.26 -4.82 118.16 115.11 2kgq n LYS 42 Ca -0.02 -0.06 -0.06 0.00 -2.02 0.00 0.00 58.31 56.14 2kgq n LYS 42 Cb 0.34 -1.09 -0.03 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 -0.38 -1.71 -3.51 1.97 1.74 -0.56 -4.95 116.66 109.26 2kgq n ARG 43 Ca 0.01 0.70 -0.34 0.00 -0.77 0.00 0.00 57.85 57.45 2kgq n ARG 43 Cb 0.05 -5.08 -0.05 0.00 -1.02 0.00 0.00 32.46 26.36 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 -2.26 6.65 -0.57 0.55 2.47 -1.26 -4.80 114.94 115.72 2kgq s ASN 44 Ca 0.00 0.84 -0.26 0.00 0.42 0.00 0.00 52.86 53.87 2kgq s ASN 44 Cb 0.00 -2.20 0.04 0.00 -1.45 0.00 0.00 41.25 37.64 2kgq s ASN 44 CO 0.00 0.09 1.04 -0.76 -3.72 0.00 0.00 177.10 173.75 2kgq s LEU 45 N -2.22 3.86 -0.22 3.21 1.43 -1.26 -1.80 118.68 121.68 2kgq s LEU 45 Ca 0.38 -0.21 -0.29 0.00 -1.03 0.00 0.00 54.13 52.98 2kgq s LEU 45 Cb -0.13 -2.93 0.01 0.00 0.03 0.00 0.00 46.19 43.16 2kgq s LEU 45 CO 0.20 -1.33 1.02 -1.10 0.23 0.00 0.00 176.35 175.37 2kgq s GLN 46 N 4.33 4.27 -0.58 1.70 -1.52 0.25 -4.17 119.66 123.94 2kgq s GLN 46 Ca 0.35 1.33 -0.28 0.00 -1.95 0.00 0.00 55.36 54.81 2kgq s GLN 46 Cb -0.11 -3.63 0.03 0.00 -0.22 0.00 0.00 33.01 29.08 2kgq s GLN 46 CO 0.21 -0.60 1.16 0.00 -0.25 0.00 0.00 175.29 175.81 2kgq s ILE 48 N 4.82 4.42 -0.01 0.00 1.01 0.33 -1.11 121.20 130.66 2kgq s ILE 48 Ca 0.41 -1.49 -0.30 0.00 0.00 0.00 0.00 60.65 59.27 2kgq s ILE 48 Cb -0.08 -3.77 -0.05 0.00 0.01 0.00 0.00 42.46 38.57 2kgq s ILE 48 CO 0.24 -0.63 1.37 0.00 0.00 0.00 0.00 174.94 175.93 2kgq s ASP 50 N 1.86 5.83 -0.51 0.00 1.47 -1.26 -0.91 116.67 123.14 2kgq s ASP 50 Ca 0.63 0.17 -0.05 0.00 1.18 0.00 0.00 52.55 54.48 2kgq s ASP 50 Cb -0.30 -1.70 0.13 0.00 -0.34 0.00 0.00 42.92 40.71 2kgq s ASP 50 CO 0.25 0.25 0.34 -0.31 0.68 0.00 0.00 175.17 176.39 2kgq s TYR 51 N -1.26 3.50 0.00 2.11 1.51 0.10 -2.48 117.35 120.83 2kgq s TYR 51 Ca 0.25 -2.37 0.00 0.00 -1.01 0.00 0.00 57.07 53.94 2kgq s TYR 51 Cb -0.12 -3.31 0.00 0.00 -0.11 0.00 0.00 41.96 38.42 2kgq s TYR 51 CO 0.17 -0.94 0.00 0.00 -1.11 0.00 0.00 175.55 173.67 2kgq s GLU 53 N 0.00 4.33 0.00 0.00 0.41 -1.26 -5.01 118.70 117.17 2kgq s GLU 53 Ca 0.00 1.40 0.00 0.00 -0.41 0.00 0.00 54.97 55.96 2kgq s GLU 53 Cb 0.00 -3.60 0.00 0.00 -1.78 0.00 0.00 34.13 28.75 2kgq s GLU 53 CO 0.00 -0.49 0.00 2.48 -0.49 0.00 0.00 175.26 176.76