#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 0.00 -0.39 -1.24 2.10 -2.00 -1.84 116.57 113.20 2kgq h LYS 3 Ca 0.00 0.00 0.11 0.00 -2.00 0.00 0.00 60.65 58.76 2kgq h LYS 3 Cb 0.00 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.31 2kgq h LYS 3 CO 0.00 0.06 0.50 0.00 -2.00 0.00 0.00 179.45 178.00 2kgq s LYS 5 N -4.51 3.95 -0.04 0.00 -0.14 -0.69 0.14 119.74 118.45 2kgq s LYS 5 Ca -0.04 0.05 -0.02 0.00 -1.36 0.00 0.00 55.97 54.60 2kgq s LYS 5 Cb 0.14 -3.32 0.03 0.00 -1.68 0.00 0.00 37.83 33.00 2kgq s LYS 5 CO 0.49 0.49 0.07 0.15 -0.76 0.00 0.00 175.35 175.78 2kgq s LYS 6 N -0.27 -0.05 -0.06 1.68 1.02 0.43 -5.00 119.74 117.49 2kgq s LYS 6 Ca 0.16 0.35 -0.24 0.00 0.02 0.00 0.00 55.97 56.26 2kgq s LYS 6 Cb -0.13 -0.41 -0.04 0.00 -0.52 0.00 0.00 37.83 36.74 2kgq s LYS 6 CO 0.05 -0.28 0.74 0.08 -0.92 0.00 0.00 175.35 175.02 2kgq s VAL 7 N 1.86 5.02 -0.96 3.17 1.01 -1.26 -1.00 120.40 128.24 2kgq s VAL 7 Ca 0.01 1.53 -0.03 0.00 0.00 0.00 0.00 61.98 63.49 2kgq s VAL 7 Cb -0.12 -4.08 0.26 0.00 0.00 0.00 0.00 36.38 32.44 2kgq s VAL 7 CO -0.03 0.24 1.01 -1.22 0.00 0.00 0.00 175.10 175.09 2kgq n TYR 8 N 3.82 3.97 0.15 5.22 4.01 0.17 -4.84 117.16 129.67 2kgq n TYR 8 Ca -0.00 -3.75 0.02 0.00 -0.16 0.00 0.00 57.90 54.01 2kgq n TYR 8 Cb 0.51 -1.22 0.09 0.00 -0.31 0.00 0.00 39.34 38.42 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 1.99 0.01 -0.48 -0.72 4.71 -1.26 -1.02 120.64 123.87 2kgq n GLU 9 Ca 0.24 0.40 0.04 0.00 -0.01 0.00 0.00 57.16 57.83 2kgq n GLU 9 Cb 0.37 -1.50 0.23 0.00 -1.01 0.00 0.00 31.44 29.53 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 -1.46 3.55 -2.73 1.62 3.02 -1.26 -4.13 115.26 113.87 2kgq n ASN 10 Ca 0.01 -2.47 -0.02 0.00 -0.03 0.00 0.00 54.58 52.07 2kgq n ASN 10 Cb 0.05 -0.57 0.10 0.00 -0.61 0.00 0.00 39.78 38.75 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 0.40 -0.94 -2.98 3.10 4.02 -0.19 -5.09 117.16 115.47 2kgq n TYR 11 Ca 0.16 -1.90 -0.42 0.00 -0.01 0.00 0.00 57.90 55.73 2kgq n TYR 11 Cb 0.74 0.94 -0.05 0.00 -0.02 0.00 0.00 39.34 40.95 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 -1.22 3.94 0.01 -0.72 0.05 -1.26 -4.59 135.00 131.21 2kgq s PRO 12 Ca 0.16 0.51 0.02 0.00 0.05 0.00 0.00 61.00 61.74 2kgq s PRO 12 Cb 0.41 -3.73 -0.01 0.00 0.05 0.00 0.00 34.50 31.21 2kgq s PRO 12 CO -0.09 -0.66 -0.08 0.08 0.05 0.00 0.00 177.00 176.29 2kgq s VAL 13 N 2.89 0.61 0.44 -0.36 1.01 -1.26 -4.94 120.40 118.79 2kgq s VAL 13 Ca 0.31 -0.56 0.21 0.00 0.00 0.00 0.00 61.98 61.93 2kgq s VAL 13 Cb -0.14 -0.56 0.40 0.00 0.00 0.00 0.00 36.38 36.08 2kgq s VAL 13 CO 0.13 0.01 1.86 0.28 0.00 0.00 0.00 175.10 177.37 2kgq h SER 14 N 5.51 0.32 -0.04 3.32 0.02 -1.96 1.15 113.55 121.87 2kgq h SER 14 Ca -0.32 0.04 0.01 0.00 -0.84 0.00 0.00 61.79 60.68 2kgq h SER 14 Cb 1.19 -0.02 -0.00 0.00 0.14 0.00 0.00 62.40 63.71 2kgq h SER 14 CO 0.47 0.12 0.04 0.11 -1.14 0.00 0.00 176.83 176.43 2kgq h LYS 15 N 0.32 0.00 0.00 3.45 1.57 -1.99 0.96 116.57 120.88 2kgq h LYS 15 Ca 0.46 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.23 2kgq h LYS 15 Cb 1.29 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.60 2kgq h LYS 15 CO -0.15 0.00 -0.09 0.00 -0.57 0.00 0.00 179.45 178.65 2kgq h GLN 17 N 0.00 0.00 -4.27 0.00 3.07 -0.86 -3.27 115.11 109.78 2kgq h GLN 17 Ca -0.00 0.00 -0.74 0.00 0.09 0.00 0.00 58.65 58.00 2kgq h GLN 17 Cb 0.24 0.00 -0.24 0.00 0.08 0.00 0.00 27.48 27.56 2kgq h GLN 17 CO 0.01 0.00 -0.33 -0.51 0.09 0.00 0.00 178.83 178.09 2kgq s LEU 18 N -3.94 5.70 0.39 0.06 1.43 -0.90 -4.91 118.68 116.51 2kgq s LEU 18 Ca -0.01 -1.51 0.08 0.00 -1.03 0.00 0.00 54.13 51.66 2kgq s LEU 18 Cb 0.02 -2.15 0.41 0.00 0.03 0.00 0.00 46.19 44.50 2kgq s LEU 18 CO 0.05 -0.69 1.08 0.00 0.23 0.00 0.00 176.35 177.03 2kgq h ALA 19 N 8.72 1.41 0.06 4.21 0.00 -1.89 0.76 119.26 132.53 2kgq h ALA 19 Ca -0.28 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.55 2kgq h ALA 19 Cb 1.10 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.90 2kgq h ALA 19 CO 0.90 -0.41 -0.38 -0.91 0.00 0.00 0.00 179.25 178.44 2kgq h ASN 20 N 0.00 0.20 -0.77 0.00 2.35 -1.91 -3.24 115.58 112.22 2kgq h ASN 20 Ca 0.00 -0.97 -0.02 0.00 -0.55 0.00 0.00 56.30 54.76 2kgq h ASN 20 Cb 1.12 -0.06 -0.04 0.00 0.05 0.00 0.00 38.32 39.39 2kgq h ASN 20 CO 0.00 1.18 0.42 1.56 -1.65 0.00 0.00 177.43 178.94 2kgq h GLN 21 N -0.73 1.08 0.39 0.81 1.08 0.25 -1.91 115.11 116.07 2kgq h GLN 21 Ca -0.07 -0.12 -0.01 0.00 -1.45 0.00 0.00 58.65 57.00 2kgq h GLN 21 Cb 1.28 -0.21 -0.03 0.00 -0.05 0.00 0.00 27.48 28.47 2kgq h GLN 21 CO 0.06 0.80 -0.52 0.00 -0.95 0.00 0.00 178.83 178.22 2kgq h ASN 23 N -0.94 0.83 0.27 0.00 -1.07 -1.22 0.10 115.58 113.56 2kgq h ASN 23 Ca -0.05 -0.37 -0.01 0.00 0.07 0.00 0.00 56.30 55.94 2kgq h ASN 23 Cb 0.84 -0.23 0.00 0.00 -2.07 0.00 0.00 38.32 36.87 2kgq h ASN 23 CO -0.13 1.01 -0.13 1.88 0.07 0.00 0.00 177.43 180.13 2kgq h TYR 24 N 0.64 -0.33 -0.44 4.14 0.05 -1.24 -1.24 116.97 118.54 2kgq h TYR 24 Ca 0.10 -0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.86 2kgq h TYR 24 Cb 0.66 0.11 -0.02 0.00 1.01 0.00 0.00 36.73 38.49 2kgq h TYR 24 CO 0.05 -0.04 0.22 -0.44 -1.05 0.00 0.00 178.16 176.90 2kgq h ASP 25 N -0.62 0.57 -0.65 3.88 3.32 0.58 -2.30 116.42 121.19 2kgq h ASP 25 Ca -0.04 -0.12 0.05 0.00 0.02 0.00 0.00 57.03 56.94 2kgq h ASP 25 Cb 0.44 -0.15 -0.05 0.00 0.22 0.00 0.00 39.33 39.80 2kgq h ASP 25 CO 0.06 0.53 0.37 0.00 -1.72 0.00 0.00 179.24 178.48 2kgq h LYS 27 N 0.71 1.01 -0.28 0.00 1.57 -0.89 3.30 116.57 121.98 2kgq h LYS 27 Ca 0.28 -0.06 -0.18 0.00 -1.87 0.00 0.00 60.65 58.82 2kgq h LYS 27 Cb 0.13 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 2kgq h LYS 27 CO -0.16 0.67 -0.55 -0.07 -0.57 0.00 0.00 179.45 178.77 2kgq h LEU 28 N 1.04 0.94 0.00 2.94 3.38 -0.62 -2.89 115.31 120.10 2kgq h LEU 28 Ca 0.43 -0.50 0.00 0.00 0.09 0.00 0.00 57.88 57.90 2kgq h LEU 28 Cb 0.27 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.75 2kgq h LEU 28 CO -0.20 1.30 -0.80 0.47 0.09 0.00 0.00 178.44 179.29 2kgq n ASP 29 N -4.00 1.66 -0.59 -0.43 8.00 0.11 -4.64 116.55 116.66 2kgq n ASP 29 Ca -0.04 0.33 0.12 0.00 0.71 0.00 0.00 54.79 55.90 2kgq n ASP 29 Cb 0.63 -0.72 0.40 0.00 -0.02 0.00 0.00 41.12 41.40 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 -4.21 1.78 -1.54 -1.24 4.76 0.97 -4.91 118.16 113.77 2kgq n LYS 30 Ca -0.11 -1.17 -0.15 0.00 -2.87 0.00 0.00 58.31 54.02 2kgq n LYS 30 Cb 0.42 -1.43 -0.06 0.00 -1.84 0.00 0.00 35.03 32.12 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 0.39 -0.42 -1.47 2.13 8.25 0.56 -4.85 115.22 119.81 2kgq n HIS 31 Ca 0.17 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.29 2kgq n HIS 31 Cb 0.36 -2.78 0.09 0.00 1.12 0.00 0.00 29.99 28.78 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 -2.30 2.15 0.02 -1.41 0.00 -1.16 -4.80 121.76 114.25 2kgq s ALA 32 Ca 0.00 0.90 -0.17 0.00 0.00 0.00 0.00 51.96 52.69 2kgq s ALA 32 Cb 0.00 -3.47 -0.32 0.00 0.00 0.00 0.00 23.12 19.33 2kgq s ALA 32 CO 0.00 -1.84 1.02 0.00 0.00 0.00 0.00 175.76 174.94 2kgq h ARG 33 N -0.21 0.52 0.00 0.00 2.47 -1.83 -3.35 114.38 111.97 2kgq h ARG 33 Ca -0.48 -0.78 0.00 0.00 -1.26 0.00 0.00 59.98 57.46 2kgq h ARG 33 Cb 1.30 0.28 0.00 0.00 -1.65 0.00 0.00 29.97 29.89 2kgq h ARG 33 CO 0.50 1.36 0.00 0.45 0.56 0.00 0.00 179.97 182.84 2kgq n SER 34 N -3.86 0.33 -0.41 7.04 2.88 -1.26 -5.01 113.62 113.33 2kgq n SER 34 Ca -0.15 -0.71 0.00 0.00 -1.33 0.00 0.00 58.87 56.68 2kgq n SER 34 Cb 0.98 0.22 0.00 0.00 -0.75 0.00 0.00 64.21 64.66 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 0.22 0.00 3.30 0.46 0.00 -1.26 -4.00 105.19 103.91 2kgq n GLY 35 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 2.71 -0.02 1.61 0.41 -0.80 -1.47 118.70 121.13 2kgq s GLU 36 Ca 0.00 -0.85 0.01 0.00 -0.41 0.00 0.00 54.97 53.72 2kgq s GLU 36 Cb 0.00 -2.26 -0.04 0.00 -1.78 0.00 0.00 34.13 30.05 2kgq s GLU 36 CO 0.00 0.37 0.00 0.00 -0.49 0.00 0.00 175.26 175.14 2kgq s PHE 38 N -1.04 1.36 -0.09 0.00 0.40 -0.88 -4.95 117.98 112.78 2kgq s PHE 38 Ca 0.18 -0.92 -0.20 0.00 -0.60 0.00 0.00 56.93 55.39 2kgq s PHE 38 Cb -0.11 -0.77 -0.04 0.00 0.51 0.00 0.00 43.02 42.61 2kgq s PHE 38 CO 0.08 -0.08 0.55 0.71 0.70 0.00 0.00 175.22 177.19 2kgq s TYR 39 N -3.49 3.54 0.46 0.36 1.51 -1.26 -1.27 117.35 117.20 2kgq s TYR 39 Ca 0.24 1.02 0.07 0.00 -1.01 0.00 0.00 57.07 57.39 2kgq s TYR 39 Cb 0.05 -2.63 0.08 0.00 -0.11 0.00 0.00 41.96 39.35 2kgq s TYR 39 CO 0.05 0.16 0.64 -0.40 -1.11 0.00 0.00 175.55 174.89 2kgq n ASP 40 N 3.64 1.65 0.18 2.29 5.68 -0.69 -4.96 116.55 124.33 2kgq n ASP 40 Ca -0.05 -2.21 0.04 0.00 -0.50 0.00 0.00 54.79 52.07 2kgq n ASP 40 Cb 0.51 -0.34 0.44 0.00 -1.14 0.00 0.00 41.12 40.59 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 0.08 -0.02 0.11 4.39 -1.98 -1.01 114.58 116.16 2kgq h GLU 41 Ca -0.22 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.46 2kgq h GLU 41 Cb 0.99 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.62 2kgq h GLU 41 CO 0.31 0.28 0.00 1.63 -1.16 0.00 0.00 179.01 180.07 2kgq n LYS 42 N -4.27 1.00 -1.42 2.33 5.02 -1.26 -4.82 118.16 114.73 2kgq n LYS 42 Ca -0.02 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 56.13 2kgq n LYS 42 Cb 0.28 -1.01 -0.06 0.00 -0.02 0.00 0.00 35.03 34.22 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 -0.49 -1.50 -3.75 1.97 5.12 -0.38 -4.96 116.66 112.67 2kgq n ARG 43 Ca 0.00 1.01 -0.30 0.00 -1.93 0.00 0.00 57.85 56.62 2kgq n ARG 43 Cb 0.00 -5.36 -0.04 0.00 -1.16 0.00 0.00 32.46 25.90 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 -2.59 6.42 -0.54 0.55 2.47 -1.26 -4.81 114.94 115.18 2kgq s ASN 44 Ca 0.00 0.45 -0.23 0.00 0.42 0.00 0.00 52.86 53.49 2kgq s ASN 44 Cb 0.00 -2.03 0.04 0.00 -1.45 0.00 0.00 41.25 37.81 2kgq s ASN 44 CO 0.00 0.06 0.89 -0.76 -3.72 0.00 0.00 177.10 173.57 2kgq s LEU 45 N -2.81 4.23 -0.15 3.21 1.43 -1.26 -1.71 118.68 121.62 2kgq s LEU 45 Ca 0.39 -0.43 -0.22 0.00 -1.03 0.00 0.00 54.13 52.83 2kgq s LEU 45 Cb -0.12 -2.77 -0.03 0.00 0.03 0.00 0.00 46.19 43.30 2kgq s LEU 45 CO 0.27 -1.18 0.68 -1.10 0.23 0.00 0.00 176.35 175.25 2kgq s GLN 46 N 3.75 4.31 -0.56 1.70 -1.52 -0.40 -4.13 119.66 122.81 2kgq s GLN 46 Ca 0.28 0.76 -0.27 0.00 -1.95 0.00 0.00 55.36 54.19 2kgq s GLN 46 Cb -0.14 -3.53 0.03 0.00 -0.22 0.00 0.00 33.01 29.16 2kgq s GLN 46 CO 0.18 -0.14 1.09 0.00 -0.25 0.00 0.00 175.29 176.17 2kgq s ILE 48 N 4.53 5.12 0.09 0.00 1.01 0.47 -0.65 121.20 131.76 2kgq s ILE 48 Ca 0.38 -1.19 -0.27 0.00 0.00 0.00 0.00 60.65 59.58 2kgq s ILE 48 Cb -0.09 -4.29 -0.06 0.00 0.01 0.00 0.00 42.46 38.02 2kgq s ILE 48 CO 0.23 -0.81 0.83 0.00 0.00 0.00 0.00 174.94 175.19 2kgq s ASP 50 N -0.25 3.99 -0.50 0.00 1.47 -1.26 -0.43 116.67 119.69 2kgq s ASP 50 Ca 0.40 -0.33 -0.02 0.00 1.18 0.00 0.00 52.55 53.78 2kgq s ASP 50 Cb -0.22 -0.74 0.13 0.00 -0.34 0.00 0.00 42.92 41.75 2kgq s ASP 50 CO 0.26 0.28 0.30 -0.31 0.68 0.00 0.00 175.17 176.38 2kgq s TYR 51 N -0.90 3.50 0.00 2.11 1.51 0.12 -2.46 117.35 121.22 2kgq s TYR 51 Ca 0.15 -2.61 0.00 0.00 -1.01 0.00 0.00 57.07 53.60 2kgq s TYR 51 Cb -0.11 -3.18 0.00 0.00 -0.11 0.00 0.00 41.96 38.56 2kgq s TYR 51 CO 0.05 -0.90 0.00 0.00 -1.11 0.00 0.00 175.55 173.59 2kgq s GLU 53 N 0.00 2.03 0.00 0.00 0.41 -1.26 -5.16 118.70 114.72 2kgq s GLU 53 Ca 0.00 -0.46 0.08 0.00 -0.41 0.00 0.00 54.97 54.18 2kgq s GLU 53 Cb 0.00 -1.88 0.50 0.00 -1.78 0.00 0.00 34.13 30.97 2kgq s GLU 53 CO 0.00 -0.20 0.95 0.66 -0.49 0.00 0.00 175.26 176.18