#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 4.18 0.35 -1.24 0.00 -1.26 -4.92 119.74 116.86 2kgq s LYS 3 Ca 0.00 1.08 0.11 0.00 0.00 0.00 0.00 55.97 57.16 2kgq s LYS 3 Cb 0.00 -3.66 0.66 0.00 0.00 0.00 0.00 37.83 34.83 2kgq s LYS 3 CO 0.00 -0.61 1.80 0.00 0.00 0.00 0.00 175.35 176.54 2kgq s LYS 5 N -4.21 4.42 -0.03 0.00 -0.14 -1.26 -0.38 119.74 118.14 2kgq s LYS 5 Ca -0.03 0.81 0.00 0.00 -1.36 0.00 0.00 55.97 55.38 2kgq s LYS 5 Cb 0.14 -3.44 0.03 0.00 -1.68 0.00 0.00 37.83 32.88 2kgq s LYS 5 CO 0.74 0.08 0.01 0.15 -0.76 0.00 0.00 175.35 175.57 2kgq s LYS 6 N 0.76 0.23 0.21 1.68 1.02 0.10 -5.00 119.74 118.75 2kgq s LYS 6 Ca 0.36 0.12 -0.30 0.00 0.02 0.00 0.00 55.97 56.17 2kgq s LYS 6 Cb -0.17 -0.47 -0.09 0.00 -0.52 0.00 0.00 37.83 36.58 2kgq s LYS 6 CO 0.17 -0.16 1.20 0.54 -0.92 0.00 0.00 175.35 176.17 2kgq s VAL 7 N 1.17 3.47 -0.48 3.17 0.11 -1.26 0.03 120.40 126.61 2kgq s VAL 7 Ca -0.08 1.28 0.04 0.00 -2.93 0.00 0.00 61.98 60.30 2kgq s VAL 7 Cb -0.13 -3.82 0.18 0.00 -1.53 0.00 0.00 36.38 31.07 2kgq s VAL 7 CO -0.02 0.23 0.39 -1.22 -3.33 0.00 0.00 175.10 171.15 2kgq n TYR 8 N 2.16 0.13 0.00 1.54 4.01 0.44 -4.86 117.16 120.60 2kgq n TYR 8 Ca 0.03 -3.56 0.00 0.00 -0.16 0.00 0.00 57.90 54.21 2kgq n TYR 8 Cb 0.44 0.02 0.00 0.00 -0.31 0.00 0.00 39.34 39.49 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 2.52 2.90 -0.76 -0.72 4.71 -1.26 -4.03 120.64 123.99 2kgq n GLU 9 Ca 0.27 0.00 -0.02 0.00 -0.01 0.00 0.00 57.16 57.40 2kgq n GLU 9 Cb 0.45 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 -0.85 -1.63 1.62 3.02 -1.26 -4.48 115.26 111.69 2kgq n ASN 10 Ca 0.00 0.05 -0.03 0.00 -0.03 0.00 0.00 54.58 54.57 2kgq n ASN 10 Cb 0.00 -1.08 0.00 0.00 -0.61 0.00 0.00 39.78 38.09 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 -0.89 -0.29 -3.08 3.10 4.02 -1.26 -5.09 117.16 113.68 2kgq n TYR 11 Ca -0.02 -0.90 -0.42 0.00 -0.01 0.00 0.00 57.90 56.55 2kgq n TYR 11 Cb 0.09 0.49 -0.06 0.00 -0.02 0.00 0.00 39.34 39.84 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 -0.35 3.74 0.02 -0.72 0.05 -1.26 -4.60 135.00 131.88 2kgq s PRO 12 Ca 0.12 0.15 0.01 0.00 0.05 0.00 0.00 61.00 61.34 2kgq s PRO 12 Cb 0.21 -3.79 -0.01 0.00 0.05 0.00 0.00 34.50 30.95 2kgq s PRO 12 CO -0.07 -0.72 -0.05 0.08 0.05 0.00 0.00 177.00 176.29 2kgq s VAL 13 N 2.76 0.31 0.52 -0.36 1.01 -1.26 -4.92 120.40 118.46 2kgq s VAL 13 Ca 0.26 -0.68 0.25 0.00 0.00 0.00 0.00 61.98 61.80 2kgq s VAL 13 Cb -0.14 -0.37 0.40 0.00 0.00 0.00 0.00 36.38 36.27 2kgq s VAL 13 CO 0.15 -0.25 1.97 0.77 0.00 0.00 0.00 175.10 177.74 2kgq h SER 14 N 5.12 0.06 0.21 3.32 4.64 -1.96 0.76 113.55 125.69 2kgq h SER 14 Ca -0.31 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 60.97 2kgq h SER 14 Cb 1.20 -0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 63.28 2kgq h SER 14 CO 0.44 0.03 -0.18 0.11 -0.87 0.00 0.00 176.83 176.36 2kgq h LYS 15 N 0.06 0.00 0.00 4.77 1.57 -2.00 -0.94 116.57 120.04 2kgq h LYS 15 Ca 0.29 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 2kgq h LYS 15 Cb 1.08 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.39 2kgq h LYS 15 CO -0.02 0.18 0.00 0.00 -0.57 0.00 0.00 179.45 179.04 2kgq h GLN 17 N 0.00 0.00 -4.64 0.00 3.07 -1.18 -3.28 115.11 109.08 2kgq h GLN 17 Ca 0.00 0.00 -0.71 0.00 0.09 0.00 0.00 58.65 58.03 2kgq h GLN 17 Cb 0.25 0.00 -0.20 0.00 0.08 0.00 0.00 27.48 27.61 2kgq h GLN 17 CO 0.00 0.00 -0.07 -0.51 0.09 0.00 0.00 178.83 178.34 2kgq s LEU 18 N -4.42 5.35 0.48 0.06 1.43 -1.05 -4.90 118.68 115.63 2kgq s LEU 18 Ca -0.00 -1.21 0.07 0.00 -1.03 0.00 0.00 54.13 51.95 2kgq s LEU 18 Cb 0.01 -2.32 0.38 0.00 0.03 0.00 0.00 46.19 44.29 2kgq s LEU 18 CO 0.04 -0.86 1.10 0.00 0.23 0.00 0.00 176.35 176.86 2kgq h ALA 19 N 8.95 1.58 0.11 4.21 0.00 -1.90 1.19 119.26 133.39 2kgq h ALA 19 Ca -0.28 0.00 -0.16 0.00 0.00 0.00 0.00 54.91 54.47 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 0.97 -0.58 -0.68 -0.91 0.00 0.00 0.00 179.25 178.06 2kgq h ASN 20 N 0.00 0.41 -0.83 0.00 2.35 -1.90 -3.21 115.58 112.40 2kgq h ASN 20 Ca 0.00 -0.94 -0.03 0.00 -0.55 0.00 0.00 56.30 54.78 2kgq h ASN 20 Cb 1.37 -0.13 -0.04 0.00 0.05 0.00 0.00 38.32 39.56 2kgq h ASN 20 CO 0.00 1.32 0.41 1.56 -1.65 0.00 0.00 177.43 179.07 2kgq h GLN 21 N -0.43 1.19 0.35 0.81 1.08 0.11 -1.60 115.11 116.62 2kgq h GLN 21 Ca -0.12 -0.17 -0.00 0.00 -1.45 0.00 0.00 58.65 56.91 2kgq h GLN 21 Cb 1.52 -0.22 -0.03 0.00 -0.05 0.00 0.00 27.48 28.70 2kgq h GLN 21 CO 0.13 0.90 -0.50 0.00 -0.95 0.00 0.00 178.83 178.42 2kgq h ASN 23 N -0.88 0.65 -0.15 0.00 -1.07 -1.55 -0.44 115.58 112.13 2kgq h ASN 23 Ca -0.04 -0.27 -0.01 0.00 0.07 0.00 0.00 56.30 56.05 2kgq h ASN 23 Cb 0.80 -0.17 -0.01 0.00 -2.07 0.00 0.00 38.32 36.87 2kgq h ASN 23 CO -0.14 0.76 0.06 1.88 0.07 0.00 0.00 177.43 180.06 2kgq h TYR 24 N 0.52 0.23 -0.61 4.14 -1.99 -1.18 -1.77 116.97 116.31 2kgq h TYR 24 Ca 0.12 -0.02 -0.00 0.00 2.00 0.00 0.00 58.73 60.83 2kgq h TYR 24 Cb 0.39 -0.07 -0.03 0.00 2.00 0.00 0.00 36.73 39.03 2kgq h TYR 24 CO 0.03 0.30 0.37 -0.44 -0.00 0.00 0.00 178.16 178.42 2kgq h ASP 25 N 0.09 0.72 -0.50 3.88 3.32 0.87 -2.16 116.42 122.64 2kgq h ASP 25 Ca 0.05 -0.06 0.04 0.00 0.02 0.00 0.00 57.03 57.08 2kgq h ASP 25 Cb 0.17 -0.18 -0.04 0.00 0.22 0.00 0.00 39.33 39.49 2kgq h ASP 25 CO -0.00 0.57 0.26 0.00 -1.72 0.00 0.00 179.24 178.34 2kgq h LYS 27 N 0.51 0.53 -0.39 0.00 1.57 -0.93 3.49 116.57 121.35 2kgq h LYS 27 Ca 0.21 -0.03 -0.15 0.00 -1.87 0.00 0.00 60.65 58.82 2kgq h LYS 27 Cb 0.10 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 2kgq h LYS 27 CO -0.14 0.35 -0.33 -0.07 -0.57 0.00 0.00 179.45 178.69 2kgq h LEU 28 N 0.55 0.93 0.00 2.94 3.38 -0.68 -2.61 115.31 119.82 2kgq h LEU 28 Ca 0.32 -0.40 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 2kgq h LEU 28 Cb 0.33 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 2kgq h LEU 28 CO -0.26 1.17 -0.86 0.47 0.09 0.00 0.00 178.44 179.06 2kgq n ASP 29 N -4.07 1.90 -0.76 -0.43 8.00 0.15 -4.64 116.55 116.70 2kgq n ASP 29 Ca -0.01 0.42 0.12 0.00 0.71 0.00 0.00 54.79 56.02 2kgq n ASP 29 Cb 0.51 -0.78 0.32 0.00 -0.02 0.00 0.00 41.12 41.15 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 -4.51 2.01 -1.51 -1.24 4.76 1.06 -4.92 118.16 113.81 2kgq n LYS 30 Ca -0.12 -1.51 -0.18 0.00 -2.87 0.00 0.00 58.31 53.63 2kgq n LYS 30 Cb 0.44 -1.45 -0.08 0.00 -1.84 0.00 0.00 35.03 32.11 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 0.75 -0.10 -0.74 2.13 8.25 0.40 -4.86 115.22 121.05 2kgq n HIS 31 Ca 0.17 0.00 -0.30 0.00 -0.26 0.00 0.00 57.72 57.33 2kgq n HIS 31 Cb 0.44 -3.17 0.26 0.00 1.12 0.00 0.00 29.99 28.64 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 -2.51 -0.06 -0.01 -1.41 0.00 -1.15 -4.80 121.76 111.82 2kgq s ALA 32 Ca 0.00 -0.78 -0.01 0.00 0.00 0.00 0.00 51.96 51.18 2kgq s ALA 32 Cb 0.00 -2.96 -0.00 0.00 0.00 0.00 0.00 23.12 20.16 2kgq s ALA 32 CO 0.00 -4.00 -0.01 0.54 0.00 0.00 0.00 175.76 172.29 2kgq n ARG 33 N -5.12 0.02 -1.34 0.00 1.74 -1.18 -4.08 116.66 106.70 2kgq n ARG 33 Ca 0.11 0.03 0.02 0.00 -0.77 0.00 0.00 57.85 57.25 2kgq n ARG 33 Cb 0.59 -0.55 0.09 0.00 -1.02 0.00 0.00 32.46 31.57 2kgq n ARG 33 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 2kgq n SER 34 N -2.54 1.57 -3.87 0.55 7.64 -1.26 -4.86 113.62 110.86 2kgq n SER 34 Ca -0.00 -2.80 -0.37 0.00 1.01 0.00 0.00 58.87 56.70 2kgq n SER 34 Cb 0.01 -0.40 0.03 0.00 -1.01 0.00 0.00 64.21 62.84 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 -3.09 3.21 0.23 0.00 -1.26 -4.76 105.19 99.26 2kgq n GLY 35 Ca 0.13 -0.18 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.94 0.86 -0.12 1.61 8.01 -0.58 -3.75 118.70 122.79 2kgq s GLU 36 Ca 0.35 -1.06 -0.04 0.00 0.01 0.00 0.00 54.97 54.24 2kgq s GLU 36 Cb 0.07 0.32 -0.03 0.00 -4.31 0.00 0.00 34.13 30.18 2kgq s GLU 36 CO 0.66 -0.27 0.01 0.00 0.01 0.00 0.00 175.26 175.67 2kgq s PHE 38 N -0.35 2.15 -0.18 0.00 0.40 -0.61 -4.91 117.98 114.49 2kgq s PHE 38 Ca 0.07 -0.47 -0.16 0.00 -0.60 0.00 0.00 56.93 55.77 2kgq s PHE 38 Cb -0.12 -1.06 -0.04 0.00 0.51 0.00 0.00 43.02 42.31 2kgq s PHE 38 CO 0.02 0.55 0.41 0.71 0.70 0.00 0.00 175.22 177.62 2kgq s TYR 39 N -2.70 3.41 0.00 0.36 1.51 -1.26 -0.72 117.35 117.95 2kgq s TYR 39 Ca 0.29 0.68 0.00 0.00 -1.01 0.00 0.00 57.07 57.03 2kgq s TYR 39 Cb -0.01 -2.53 0.00 0.00 -0.11 0.00 0.00 41.96 39.31 2kgq s TYR 39 CO 0.13 0.04 0.00 -0.40 -1.11 0.00 0.00 175.55 174.22 2kgq n ASP 40 N 4.25 0.00 0.02 2.29 5.68 -0.89 -4.93 116.55 122.97 2kgq n ASP 40 Ca -0.08 -0.86 -0.04 0.00 -0.50 0.00 0.00 54.79 53.31 2kgq n ASP 40 Cb 0.51 0.00 0.19 0.00 -1.14 0.00 0.00 41.12 40.68 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 0.47 -0.00 0.11 3.07 -1.98 -2.06 114.58 114.19 2kgq h GLU 41 Ca 0.00 -0.19 0.00 0.00 -0.50 0.00 0.00 59.36 58.67 2kgq h GLU 41 Cb 0.00 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 27.89 2kgq h GLU 41 CO 0.00 0.72 0.00 1.63 -1.40 0.00 0.00 179.01 179.96 2kgq n LYS 42 N -4.10 1.00 -1.47 2.33 5.02 -1.26 -4.82 118.16 114.86 2kgq n LYS 42 Ca -0.01 -0.01 -0.16 0.00 -2.02 0.00 0.00 58.31 56.11 2kgq n LYS 42 Cb 0.43 -1.02 -0.07 0.00 -0.02 0.00 0.00 35.03 34.35 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 -0.51 -1.39 -3.42 1.97 5.12 -0.78 -4.96 116.66 112.68 2kgq n ARG 43 Ca 0.01 1.07 -0.32 0.00 -1.93 0.00 0.00 57.85 56.68 2kgq n ARG 43 Cb 0.01 -5.38 -0.05 0.00 -1.16 0.00 0.00 32.46 25.87 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 -2.69 6.65 -0.64 0.55 2.47 -1.26 -4.78 114.94 115.24 2kgq s ASN 44 Ca 0.00 0.92 -0.25 0.00 0.42 0.00 0.00 52.86 53.95 2kgq s ASN 44 Cb 0.00 -2.23 0.04 0.00 -1.45 0.00 0.00 41.25 37.62 2kgq s ASN 44 CO 0.00 -0.04 1.10 -0.76 -3.72 0.00 0.00 177.10 173.69 2kgq s LEU 45 N -2.67 3.75 -0.21 3.21 1.43 -1.26 -2.09 118.68 120.83 2kgq s LEU 45 Ca 0.45 -0.45 -0.24 0.00 -1.03 0.00 0.00 54.13 52.86 2kgq s LEU 45 Cb -0.12 -2.70 -0.01 0.00 0.03 0.00 0.00 46.19 43.38 2kgq s LEU 45 CO 0.21 -1.53 0.77 -1.10 0.23 0.00 0.00 176.35 174.93 2kgq s GLN 46 N 4.74 4.22 -0.36 1.70 -1.52 0.10 -4.16 119.66 124.38 2kgq s GLN 46 Ca 0.32 0.86 -0.26 0.00 -1.95 0.00 0.00 55.36 54.33 2kgq s GLN 46 Cb -0.11 -3.61 0.01 0.00 -0.22 0.00 0.00 33.01 29.09 2kgq s GLN 46 CO 0.17 -0.38 0.94 0.00 -0.25 0.00 0.00 175.29 175.77 2kgq s ILE 48 N 3.49 3.79 -0.04 0.00 1.01 1.32 -0.42 121.20 130.36 2kgq s ILE 48 Ca 0.39 -1.16 -0.30 0.00 0.00 0.00 0.00 60.65 59.58 2kgq s ILE 48 Cb -0.12 -3.16 -0.04 0.00 0.01 0.00 0.00 42.46 39.15 2kgq s ILE 48 CO 0.18 -0.20 1.28 0.00 0.00 0.00 0.00 174.94 176.20 2kgq s ASP 50 N 1.66 5.62 -0.49 0.00 1.47 -1.26 -0.72 116.67 122.95 2kgq s ASP 50 Ca 0.59 0.10 -0.05 0.00 1.18 0.00 0.00 52.55 54.36 2kgq s ASP 50 Cb -0.27 -1.58 0.13 0.00 -0.34 0.00 0.00 42.92 40.86 2kgq s ASP 50 CO 0.23 0.25 0.32 -0.31 0.68 0.00 0.00 175.17 176.34 2kgq s TYR 51 N -1.24 3.51 0.00 2.11 1.51 0.49 -3.12 117.35 120.61 2kgq s TYR 51 Ca 0.24 -2.27 0.00 0.00 -1.01 0.00 0.00 57.07 54.03 2kgq s TYR 51 Cb -0.12 -3.34 0.00 0.00 -0.11 0.00 0.00 41.96 38.39 2kgq s TYR 51 CO 0.16 -0.96 0.00 0.00 -1.11 0.00 0.00 175.55 173.64 2kgq s GLU 53 N 0.00 4.31 0.00 0.00 0.41 -1.26 -4.94 118.70 117.22 2kgq s GLU 53 Ca 0.00 2.18 0.00 0.00 -0.41 0.00 0.00 54.97 56.74 2kgq s GLU 53 Cb 0.00 -3.17 0.00 0.00 -1.78 0.00 0.00 34.13 29.18 2kgq s GLU 53 CO 0.00 -0.38 0.00 2.48 -0.49 0.00 0.00 175.26 176.87