#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 0.56 0.11 1.02 -1.26 -4.94 119.74 119.32 2kgq s LYS 3 Ca 0.00 0.75 0.28 0.00 0.02 0.00 0.00 55.97 57.02 2kgq s LYS 3 Cb 0.00 -2.53 1.48 0.00 -0.52 0.00 0.00 37.83 36.25 2kgq s LYS 3 CO 0.00 0.21 1.96 0.00 -0.92 0.00 0.00 175.35 176.59 2kgq s LYS 5 N -4.80 4.32 -0.04 0.00 -0.14 -1.26 -0.16 119.74 117.66 2kgq s LYS 5 Ca -0.05 0.57 0.01 0.00 -1.36 0.00 0.00 55.97 55.14 2kgq s LYS 5 Cb 0.18 -3.48 0.02 0.00 -1.68 0.00 0.00 37.83 32.87 2kgq s LYS 5 CO 0.64 0.02 -0.03 0.15 -0.76 0.00 0.00 175.35 175.37 2kgq s LYS 6 N 1.03 0.64 0.20 1.68 1.02 -0.11 -4.95 119.74 119.25 2kgq s LYS 6 Ca 0.29 -0.06 -0.30 0.00 0.02 0.00 0.00 55.97 55.92 2kgq s LYS 6 Cb -0.16 -0.69 -0.08 0.00 -0.52 0.00 0.00 37.83 36.38 2kgq s LYS 6 CO 0.12 -0.08 1.23 0.54 -0.92 0.00 0.00 175.35 176.24 2kgq s VAL 7 N 0.84 3.42 -0.52 3.17 0.11 -1.26 -0.08 120.40 126.08 2kgq s VAL 7 Ca -0.10 1.21 0.05 0.00 -2.93 0.00 0.00 61.98 60.21 2kgq s VAL 7 Cb -0.13 -3.77 0.19 0.00 -1.53 0.00 0.00 36.38 31.13 2kgq s VAL 7 CO -0.00 0.20 0.45 -1.22 -3.33 0.00 0.00 175.10 171.20 2kgq n TYR 8 N 2.35 0.81 0.00 1.54 4.01 0.13 -4.84 117.16 121.15 2kgq n TYR 8 Ca 0.04 -3.72 0.00 0.00 -0.16 0.00 0.00 57.90 54.06 2kgq n TYR 8 Cb 0.44 -0.17 0.00 0.00 -0.31 0.00 0.00 39.34 39.30 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 2.16 2.87 -0.57 -0.72 4.71 -1.26 -4.06 120.64 123.76 2kgq n GLU 9 Ca 0.26 0.00 -0.02 0.00 -0.01 0.00 0.00 57.16 57.39 2kgq n GLU 9 Cb 0.44 0.00 -0.01 0.00 -1.01 0.00 0.00 31.44 30.87 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 0.00 -1.66 -2.11 1.62 3.02 -1.26 -4.49 115.26 110.39 2kgq n ASN 10 Ca 0.00 0.05 -0.02 0.00 -0.03 0.00 0.00 54.58 54.58 2kgq n ASN 10 Cb 0.00 -1.48 0.05 0.00 -0.61 0.00 0.00 39.78 37.74 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 -0.84 -0.64 -2.99 3.10 4.02 -1.26 -5.09 117.16 113.46 2kgq n TYR 11 Ca -0.02 -1.32 -0.42 0.00 -0.01 0.00 0.00 57.90 56.13 2kgq n TYR 11 Cb 0.16 0.74 -0.05 0.00 -0.02 0.00 0.00 39.34 40.16 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 -0.66 3.83 0.02 -0.72 0.05 -1.26 -4.58 135.00 131.69 2kgq s PRO 12 Ca 0.13 0.36 0.02 0.00 0.05 0.00 0.00 61.00 61.56 2kgq s PRO 12 Cb 0.30 -3.77 -0.02 0.00 0.05 0.00 0.00 34.50 31.06 2kgq s PRO 12 CO -0.08 -0.75 -0.07 0.08 0.05 0.00 0.00 177.00 176.23 2kgq s VAL 13 N 2.94 0.48 0.45 -0.36 1.01 -1.26 -4.92 120.40 118.75 2kgq s VAL 13 Ca 0.30 -0.73 0.18 0.00 0.00 0.00 0.00 61.98 61.73 2kgq s VAL 13 Cb -0.14 -0.50 0.37 0.00 0.00 0.00 0.00 36.38 36.11 2kgq s VAL 13 CO 0.15 -0.18 1.94 0.77 0.00 0.00 0.00 175.10 177.78 2kgq h SER 14 N 5.12 0.29 -0.02 3.32 4.64 -1.96 0.68 113.55 125.62 2kgq h SER 14 Ca -0.33 0.02 0.01 0.00 -0.47 0.00 0.00 61.79 61.02 2kgq h SER 14 Cb 1.20 -0.04 -0.00 0.00 -0.31 0.00 0.00 62.40 63.24 2kgq h SER 14 CO 0.45 0.15 0.02 0.11 -0.87 0.00 0.00 176.83 176.69 2kgq h LYS 15 N 0.31 0.00 0.00 4.77 1.57 -1.99 0.11 116.57 121.34 2kgq h LYS 15 Ca 0.34 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.10 2kgq h LYS 15 Cb 0.89 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.19 2kgq h LYS 15 CO -0.09 0.00 -0.10 0.00 -0.57 0.00 0.00 179.45 178.69 2kgq h GLN 17 N 0.00 0.00 -4.49 0.00 3.07 -0.84 -3.28 115.11 109.56 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 0.29 0.00 -0.21 0.00 0.08 0.00 0.00 27.48 27.64 2kgq h GLN 17 CO 0.01 0.00 -0.19 -0.51 0.09 0.00 0.00 178.83 178.23 2kgq s LEU 18 N -4.33 5.47 0.48 0.06 1.43 -0.96 -4.90 118.68 115.93 2kgq s LEU 18 Ca -0.01 -1.25 0.09 0.00 -1.03 0.00 0.00 54.13 51.94 2kgq s LEU 18 Cb 0.02 -2.27 0.51 0.00 0.03 0.00 0.00 46.19 44.48 2kgq s LEU 18 CO 0.05 -0.75 1.19 0.00 0.23 0.00 0.00 176.35 177.06 2kgq h ALA 19 N 8.85 1.52 0.07 4.21 0.00 -1.89 0.84 119.26 132.85 2kgq h ALA 19 Ca -0.28 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.53 2kgq h ALA 19 Cb 1.10 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.91 2kgq h ALA 19 CO 0.92 -0.52 -0.43 -0.91 0.00 0.00 0.00 179.25 178.32 2kgq h ASN 20 N 0.00 0.26 -0.79 0.00 2.35 -1.90 -3.22 115.58 112.28 2kgq h ASN 20 Ca 0.00 -0.95 -0.01 0.00 -0.55 0.00 0.00 56.30 54.79 2kgq h ASN 20 Cb 1.23 -0.08 -0.04 0.00 0.05 0.00 0.00 38.32 39.48 2kgq h ASN 20 CO 0.00 1.19 0.45 1.56 -1.65 0.00 0.00 177.43 178.98 2kgq h GLN 21 N -0.63 1.10 0.38 0.81 1.08 0.41 -1.79 115.11 116.47 2kgq h GLN 21 Ca -0.07 -0.12 -0.00 0.00 -1.45 0.00 0.00 58.65 57.01 2kgq h GLN 21 Cb 1.31 -0.22 -0.03 0.00 -0.05 0.00 0.00 27.48 28.49 2kgq h GLN 21 CO 0.08 0.80 -0.47 0.00 -0.95 0.00 0.00 178.83 178.29 2kgq h ASN 23 N -0.89 0.68 0.25 0.00 -1.07 -1.46 0.12 115.58 113.22 2kgq h ASN 23 Ca -0.04 -0.38 -0.01 0.00 0.07 0.00 0.00 56.30 55.94 2kgq h ASN 23 Cb 0.80 -0.19 0.00 0.00 -2.07 0.00 0.00 38.32 36.87 2kgq h ASN 23 CO -0.11 0.91 -0.12 1.88 0.07 0.00 0.00 177.43 180.05 2kgq h TYR 24 N 0.45 -0.31 -0.42 4.14 0.05 -1.25 -1.20 116.97 118.43 2kgq h TYR 24 Ca 0.08 -0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.84 2kgq h TYR 24 Cb 0.63 0.10 -0.02 0.00 1.01 0.00 0.00 36.73 38.45 2kgq h TYR 24 CO 0.05 -0.05 0.20 -0.44 -1.05 0.00 0.00 178.16 176.87 2kgq h ASP 25 N -0.54 0.55 -0.55 3.88 3.32 0.41 -2.26 116.42 121.23 2kgq h ASP 25 Ca -0.03 -0.12 0.05 0.00 0.02 0.00 0.00 57.03 56.95 2kgq h ASP 25 Cb 0.40 -0.14 -0.05 0.00 0.22 0.00 0.00 39.33 39.76 2kgq h ASP 25 CO 0.06 0.52 0.27 0.00 -1.72 0.00 0.00 179.24 178.36 2kgq h LYS 27 N 0.52 0.85 -0.28 0.00 1.57 -0.93 2.91 116.57 121.21 2kgq h LYS 27 Ca 0.25 -0.05 -0.16 0.00 -1.87 0.00 0.00 60.65 58.82 2kgq h LYS 27 Cb 0.18 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.29 2kgq h LYS 27 CO -0.18 0.56 -0.46 -0.07 -0.57 0.00 0.00 179.45 178.73 2kgq h LEU 28 N 0.88 0.78 0.00 2.94 3.38 -0.61 -2.68 115.31 119.99 2kgq h LEU 28 Ca 0.38 -0.38 0.00 0.00 0.09 0.00 0.00 57.88 57.98 2kgq h LEU 28 Cb 0.26 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.79 2kgq h LEU 28 CO -0.21 1.12 -0.76 0.47 0.09 0.00 0.00 178.44 179.15 2kgq n ASP 29 N -4.01 1.68 -0.75 -0.43 8.00 0.13 -4.66 116.55 116.51 2kgq n ASP 29 Ca -0.03 0.38 0.12 0.00 0.71 0.00 0.00 54.79 55.97 2kgq n ASP 29 Cb 0.57 -0.74 0.31 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 2.02 -1.74 -1.24 4.76 0.89 -4.93 118.16 113.66 2kgq n LYS 30 Ca -0.11 -1.50 -0.18 0.00 -2.87 0.00 0.00 58.31 53.65 2kgq n LYS 30 Cb 0.40 -1.46 -0.06 0.00 -1.84 0.00 0.00 35.03 32.06 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 -0.40 -0.85 2.13 8.25 0.36 -4.88 115.22 120.62 2kgq n HIS 31 Ca 0.17 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.32 2kgq n HIS 31 Cb 0.47 -3.22 0.15 0.00 1.12 0.00 0.00 29.99 28.50 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 -2.60 1.68 -0.05 -1.41 0.00 -1.18 -4.81 121.76 113.38 2kgq s ALA 32 Ca 0.00 0.53 -0.23 0.00 0.00 0.00 0.00 51.96 52.26 2kgq s ALA 32 Cb 0.00 -3.41 -0.28 0.00 0.00 0.00 0.00 23.12 19.43 2kgq s ALA 32 CO 0.00 -2.50 0.93 0.00 0.00 0.00 0.00 175.76 174.19 2kgq h ARG 33 N -1.64 0.25 0.00 0.00 2.47 -1.81 -3.37 114.38 110.29 2kgq h ARG 33 Ca -0.43 -0.37 0.00 0.00 -1.26 0.00 0.00 59.98 57.91 2kgq h ARG 33 Cb 1.26 0.13 0.00 0.00 -1.65 0.00 0.00 29.97 29.71 2kgq h ARG 33 CO 0.44 1.14 0.00 -1.13 0.56 0.00 0.00 179.97 180.98 2kgq n SER 34 N -4.27 0.33 -1.87 7.04 3.41 -1.26 -4.99 113.62 112.01 2kgq n SER 34 Ca -0.12 -0.77 0.00 0.00 -0.26 0.00 0.00 58.87 57.72 2kgq n SER 34 Cb 0.70 0.14 0.00 0.00 -0.26 0.00 0.00 64.21 64.78 2kgq n SER 34 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kgq n GLY 35 N 0.14 0.00 3.35 5.00 0.00 -1.26 -3.81 105.19 108.60 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 3.37 -0.11 1.61 0.41 -0.52 -2.71 118.70 120.75 2kgq s GLU 36 Ca 0.00 -0.67 -0.05 0.00 -0.41 0.00 0.00 54.97 53.84 2kgq s GLU 36 Cb 0.00 -2.73 -0.04 0.00 -1.78 0.00 0.00 34.13 29.58 2kgq s GLU 36 CO 0.00 0.09 0.07 0.00 -0.49 0.00 0.00 175.26 174.93 2kgq s PHE 38 N -0.84 1.69 -0.11 0.00 0.40 -0.67 -4.94 117.98 113.51 2kgq s PHE 38 Ca 0.13 -0.67 -0.17 0.00 -0.60 0.00 0.00 56.93 55.61 2kgq s PHE 38 Cb -0.12 -0.87 -0.04 0.00 0.51 0.00 0.00 43.02 42.50 2kgq s PHE 38 CO 0.03 0.25 0.45 0.71 0.70 0.00 0.00 175.22 177.36 2kgq s TYR 39 N -3.09 3.53 0.49 0.36 1.51 -1.26 -0.91 117.35 117.97 2kgq s TYR 39 Ca 0.24 0.87 0.07 0.00 -1.01 0.00 0.00 57.07 57.24 2kgq s TYR 39 Cb 0.02 -2.51 0.08 0.00 -0.11 0.00 0.00 41.96 39.44 2kgq s TYR 39 CO 0.07 0.22 0.67 -0.40 -1.11 0.00 0.00 175.55 175.00 2kgq n ASP 40 N 3.50 1.64 0.19 2.29 5.68 -0.76 -4.96 116.55 124.12 2kgq n ASP 40 Ca -0.08 -2.21 0.04 0.00 -0.50 0.00 0.00 54.79 52.04 2kgq n ASP 40 Cb 0.52 -0.37 0.45 0.00 -1.14 0.00 0.00 41.12 40.58 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 0.07 0.00 0.11 4.39 -1.98 -0.99 114.58 116.17 2kgq h GLU 41 Ca -0.23 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.46 2kgq h GLU 41 Cb 1.01 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.65 2kgq h GLU 41 CO 0.31 0.27 0.00 1.63 -1.16 0.00 0.00 179.01 180.06 2kgq n LYS 42 N -4.27 0.97 -1.41 2.33 5.02 -1.26 -4.82 118.16 114.72 2kgq n LYS 42 Ca -0.02 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.13 2kgq n LYS 42 Cb 0.28 -1.03 -0.06 0.00 -0.02 0.00 0.00 35.03 34.20 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 -0.53 -1.47 -3.64 1.97 5.12 -0.38 -4.96 116.66 112.77 2kgq n ARG 43 Ca 0.01 0.98 -0.31 0.00 -1.93 0.00 0.00 57.85 56.61 2kgq n ARG 43 Cb 0.01 -5.31 -0.04 0.00 -1.16 0.00 0.00 32.46 25.95 2kgq n ARG 43 CO 0.00 0.00 0.00 1.21 -1.93 0.00 0.00 177.63 176.91 2kgq s ASN 44 N -2.58 6.48 -0.54 0.55 2.47 -1.26 -4.82 114.94 115.24 2kgq s ASN 44 Ca 0.00 0.59 -0.24 0.00 0.42 0.00 0.00 52.86 53.64 2kgq s ASN 44 Cb 0.00 -2.09 0.04 0.00 -1.45 0.00 0.00 41.25 37.75 2kgq s ASN 44 CO 0.00 0.02 0.91 -0.76 -3.72 0.00 0.00 177.10 173.55 2kgq s LEU 45 N -2.80 4.17 -0.18 3.21 1.43 -1.26 -1.83 118.68 121.42 2kgq s LEU 45 Ca 0.41 -0.37 -0.22 0.00 -1.03 0.00 0.00 54.13 52.92 2kgq s LEU 45 Cb -0.12 -2.82 -0.02 0.00 0.03 0.00 0.00 46.19 43.26 2kgq s LEU 45 CO 0.25 -1.19 0.67 -1.10 0.23 0.00 0.00 176.35 175.22 2kgq s GLN 46 N 3.82 4.24 -0.48 1.70 -1.52 -0.09 -4.05 119.66 123.28 2kgq s GLN 46 Ca 0.29 0.70 -0.27 0.00 -1.95 0.00 0.00 55.36 54.14 2kgq s GLN 46 Cb -0.13 -3.57 0.03 0.00 -0.22 0.00 0.00 33.01 29.12 2kgq s GLN 46 CO 0.19 -0.23 1.02 0.00 -0.25 0.00 0.00 175.29 176.02 2kgq s ILE 48 N 4.11 4.23 -0.04 0.00 1.01 0.58 0.18 121.20 131.27 2kgq s ILE 48 Ca 0.41 -1.14 -0.30 0.00 0.00 0.00 0.00 60.65 59.63 2kgq s ILE 48 Cb -0.09 -3.46 -0.05 0.00 0.01 0.00 0.00 42.46 38.87 2kgq s ILE 48 CO 0.28 -0.32 1.42 0.00 0.00 0.00 0.00 174.94 176.31 2kgq s ASP 50 N 2.13 5.84 -0.51 0.00 1.47 -1.26 -0.93 116.67 123.41 2kgq s ASP 50 Ca 0.64 0.15 -0.05 0.00 1.18 0.00 0.00 52.55 54.47 2kgq s ASP 50 Cb -0.30 -1.69 0.13 0.00 -0.34 0.00 0.00 42.92 40.72 2kgq s ASP 50 CO 0.25 0.23 0.34 -0.31 0.68 0.00 0.00 175.17 176.36 2kgq s TYR 51 N -1.30 3.50 0.00 2.11 1.51 0.78 -2.26 117.35 121.68 2kgq s TYR 51 Ca 0.27 -2.32 0.00 0.00 -1.01 0.00 0.00 57.07 54.01 2kgq s TYR 51 Cb -0.12 -3.33 0.00 0.00 -0.11 0.00 0.00 41.96 38.39 2kgq s TYR 51 CO 0.19 -0.94 0.00 0.00 -1.11 0.00 0.00 175.55 173.68 2kgq s GLU 53 N 0.00 3.96 0.00 0.00 0.41 -1.26 -4.97 118.70 116.84 2kgq s GLU 53 Ca 0.00 0.94 0.29 0.00 -0.41 0.00 0.00 54.97 55.79 2kgq s GLU 53 Cb 0.00 -3.79 1.24 0.00 -1.78 0.00 0.00 34.13 29.80 2kgq s GLU 53 CO 0.00 -1.05 1.85 2.48 -0.49 0.00 0.00 175.26 178.05