#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 1.22 0.00 -1.24 1.57 -2.01 -0.61 116.57 115.50 2kgq h LYS 3 Ca 0.00 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.65 2kgq h LYS 3 Cb 0.00 -0.27 -0.01 0.00 0.08 0.00 0.00 32.23 32.03 2kgq h LYS 3 CO 0.00 0.81 -0.25 0.00 -0.57 0.00 0.00 179.45 179.43 2kgq s LYS 5 N -4.18 4.36 -0.03 0.00 -0.14 -0.24 -0.09 119.74 119.42 2kgq s LYS 5 Ca -0.03 0.61 -0.01 0.00 -1.36 0.00 0.00 55.97 55.19 2kgq s LYS 5 Cb 0.14 -3.42 0.03 0.00 -1.68 0.00 0.00 37.83 32.90 2kgq s LYS 5 CO 0.67 0.17 0.07 0.15 -0.76 0.00 0.00 175.35 175.64 2kgq s LYS 6 N 0.53 0.01 -0.02 1.68 1.02 0.40 -4.93 119.74 118.42 2kgq s LYS 6 Ca 0.30 0.24 -0.15 0.00 0.02 0.00 0.00 55.97 56.38 2kgq s LYS 6 Cb -0.16 -0.22 -0.05 0.00 -0.52 0.00 0.00 37.83 36.88 2kgq s LYS 6 CO 0.13 -0.16 0.40 0.54 -0.92 0.00 0.00 175.35 175.35 2kgq s VAL 7 N 1.06 5.07 -0.52 3.17 0.11 -1.26 -0.03 120.40 128.01 2kgq s VAL 7 Ca -0.09 0.82 0.04 0.00 -2.93 0.00 0.00 61.98 59.82 2kgq s VAL 7 Cb -0.12 -3.71 0.13 0.00 -1.53 0.00 0.00 36.38 31.15 2kgq s VAL 7 CO -0.04 0.54 0.26 -0.31 -3.33 0.00 0.00 175.10 172.23 2kgq s TYR 8 N -0.82 3.13 1.11 1.54 2.02 -0.68 -4.97 117.35 118.69 2kgq s TYR 8 Ca 0.23 -3.15 -0.14 0.00 -0.37 0.00 0.00 57.07 53.64 2kgq s TYR 8 Cb -0.16 -2.78 0.25 0.00 -0.40 0.00 0.00 41.96 38.87 2kgq s TYR 8 CO 0.12 -0.74 1.07 -1.21 -1.57 0.00 0.00 175.55 173.22 2kgq s GLU 9 N -0.28 -0.50 0.00 -0.62 8.01 -1.26 -3.40 118.70 120.64 2kgq s GLU 9 Ca 0.17 0.45 0.00 0.00 0.01 0.00 0.00 54.97 55.60 2kgq s GLU 9 Cb -0.26 -1.63 0.00 0.00 -4.31 0.00 0.00 34.13 27.93 2kgq s GLU 9 CO -0.00 -3.35 0.00 0.09 0.01 0.00 0.00 175.26 172.01 2kgq n ASN 10 N -4.59 0.00 -0.00 -0.19 3.02 -1.26 -4.76 115.26 107.47 2kgq n ASN 10 Ca 0.06 0.00 0.05 0.00 -0.03 0.00 0.00 54.58 54.66 2kgq n ASN 10 Cb 0.57 -0.53 -0.07 0.00 -0.61 0.00 0.00 39.78 39.13 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 -1.47 3.10 4.02 -1.22 -5.00 117.16 114.59 2kgq n TYR 11 Ca 0.00 0.00 -0.58 0.00 -0.01 0.00 0.00 57.90 57.31 2kgq n TYR 11 Cb 0.00 -0.21 -0.09 0.00 -0.02 0.00 0.00 39.34 39.01 2kgq n TYR 11 CO 0.00 0.00 0.00 -2.30 -1.01 0.00 0.00 176.86 173.55 2kgq n PRO 12 N -1.82 0.57 -4.04 -0.72 -0.02 -1.26 -4.92 135.00 122.79 2kgq n PRO 12 Ca -0.02 0.18 -0.13 0.00 -2.02 0.00 0.00 63.50 61.51 2kgq n PRO 12 Cb 0.25 -1.92 -0.12 0.00 -0.02 0.00 0.00 33.50 31.68 2kgq n PRO 12 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2kgq s VAL 13 N 5.51 0.34 0.38 -1.45 0.11 -1.26 -4.87 120.40 119.16 2kgq s VAL 13 Ca 1.10 -0.69 0.14 0.00 -2.93 0.00 0.00 61.98 59.61 2kgq s VAL 13 Cb -1.21 -0.39 0.36 0.00 -1.53 0.00 0.00 36.38 33.61 2kgq s VAL 13 CO 0.63 -0.23 1.82 0.28 -3.33 0.00 0.00 175.10 174.26 2kgq h SER 14 N 5.12 0.53 -0.16 3.54 0.02 -1.96 1.07 113.55 121.71 2kgq h SER 14 Ca -0.31 0.07 0.05 0.00 -0.84 0.00 0.00 61.79 60.75 2kgq h SER 14 Cb 1.20 -0.03 -0.01 0.00 0.14 0.00 0.00 62.40 63.71 2kgq h SER 14 CO 0.44 0.18 0.16 0.11 -1.14 0.00 0.00 176.83 176.58 2kgq h LYS 15 N 0.51 0.00 0.00 3.45 1.79 -1.97 0.40 116.57 120.75 2kgq h LYS 15 Ca 0.53 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 59.00 2kgq h LYS 15 Cb 1.16 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.81 2kgq h LYS 15 CO -0.26 0.00 0.00 0.00 -1.08 0.00 0.00 179.45 178.11 2kgq n GLN 17 N -2.87 0.05 -3.56 0.00 10.64 0.14 -3.65 117.38 118.13 2kgq n GLN 17 Ca 0.02 0.50 -0.41 0.00 -1.83 0.00 0.00 57.00 55.28 2kgq n GLN 17 Cb 0.34 -2.18 -0.10 0.00 -0.86 0.00 0.00 30.24 27.44 2kgq n GLN 17 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 2kgq s LEU 18 N -3.71 5.05 0.32 2.61 1.43 -1.16 -4.92 118.68 118.30 2kgq s LEU 18 Ca -0.01 -1.23 0.06 0.00 -1.03 0.00 0.00 54.13 51.92 2kgq s LEU 18 Cb 0.02 -2.04 0.33 0.00 0.03 0.00 0.00 46.19 44.52 2kgq s LEU 18 CO 0.05 -0.49 1.00 0.00 0.23 0.00 0.00 176.35 177.14 2kgq n ALA 19 N 5.01 0.28 0.05 4.21 0.00 -1.24 0.13 120.51 128.96 2kgq n ALA 19 Ca -0.11 0.06 -0.20 0.00 0.00 0.00 0.00 53.44 53.18 2kgq n ALA 19 Cb 0.44 -0.36 -0.15 0.00 0.00 0.00 0.00 19.45 19.39 2kgq n ALA 19 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 2kgq h ASN 20 N 0.00 0.47 -0.69 0.00 2.35 -1.91 -3.23 115.58 112.56 2kgq h ASN 20 Ca 0.00 -0.94 -0.07 0.00 -0.55 0.00 0.00 56.30 54.74 2kgq h ASN 20 Cb 1.08 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 39.27 2kgq h ASN 20 CO 0.00 1.43 0.16 1.56 -1.65 0.00 0.00 177.43 178.93 2kgq h GLN 21 N -0.36 1.11 0.19 0.81 1.08 0.88 -1.71 115.11 117.12 2kgq h GLN 21 Ca -0.16 -0.27 0.01 0.00 -1.45 0.00 0.00 58.65 56.78 2kgq h GLN 21 Cb 1.67 -0.14 -0.04 0.00 -0.05 0.00 0.00 27.48 28.91 2kgq h GLN 21 CO 0.14 0.99 -0.49 0.00 -0.95 0.00 0.00 178.83 178.52 2kgq h ASN 23 N -0.77 0.51 0.32 0.00 -1.07 -1.57 0.20 115.58 113.21 2kgq h ASN 23 Ca -0.01 -0.36 -0.02 0.00 0.07 0.00 0.00 56.30 55.99 2kgq h ASN 23 Cb 0.76 -0.14 0.00 0.00 -2.07 0.00 0.00 38.32 36.87 2kgq h ASN 23 CO -0.23 0.75 -0.16 1.88 0.07 0.00 0.00 177.43 179.73 2kgq h TYR 24 N 0.26 -0.41 -0.44 4.14 -1.99 -1.17 1.02 116.97 118.38 2kgq h TYR 24 Ca 0.07 -0.01 -0.04 0.00 2.00 0.00 0.00 58.73 60.75 2kgq h TYR 24 Cb 0.52 0.14 -0.02 0.00 2.00 0.00 0.00 36.73 39.37 2kgq h TYR 24 CO 0.05 -0.26 0.12 -0.44 -0.00 0.00 0.00 178.16 177.64 2kgq h ASP 25 N -0.44 0.66 -0.39 3.88 3.32 0.26 -2.59 116.42 121.12 2kgq h ASP 25 Ca -0.04 -0.22 -0.05 0.00 0.02 0.00 0.00 57.03 56.73 2kgq h ASP 25 Cb 0.34 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.70 2kgq h ASP 25 CO 0.07 0.71 0.03 0.00 -1.72 0.00 0.00 179.24 178.33 2kgq h LYS 27 N 0.50 -0.06 -0.06 0.00 1.57 0.12 4.03 116.57 122.68 2kgq h LYS 27 Ca 0.11 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.75 2kgq h LYS 27 Cb 0.42 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.73 2kgq h LYS 27 CO 0.01 -0.04 -0.62 -0.07 -0.57 0.00 0.00 179.45 178.17 2kgq h LEU 28 N -0.06 0.25 0.00 2.94 3.38 -1.31 -2.81 115.31 117.70 2kgq h LEU 28 Ca 0.24 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 58.06 2kgq h LEU 28 Cb 0.43 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.10 2kgq h LEU 28 CO -0.55 0.81 -0.58 0.47 0.09 0.00 0.00 178.44 178.68 2kgq n ASP 29 N -3.86 1.31 -0.98 -0.43 8.00 0.43 -4.71 116.55 116.31 2kgq n ASP 29 Ca -0.02 0.32 0.12 0.00 0.71 0.00 0.00 54.79 55.91 2kgq n ASP 29 Cb 0.63 -0.69 0.12 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 -3.86 2.29 -3.12 -1.24 4.76 1.14 -5.01 118.16 113.11 2kgq n LYS 30 Ca -0.08 -1.97 -0.05 0.00 -2.87 0.00 0.00 58.31 53.34 2kgq n LYS 30 Cb 0.30 -1.46 0.02 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 1.34 -2.83 -4.15 2.13 8.25 0.86 -4.88 115.22 115.95 2kgq n HIS 31 Ca 0.15 1.05 -0.34 0.00 -0.26 0.00 0.00 57.72 58.32 2kgq n HIS 31 Cb 0.59 -4.11 -0.08 0.00 1.12 0.00 0.00 29.99 27.51 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 -3.12 3.52 -0.00 -1.41 0.00 -1.22 -4.85 121.76 114.69 2kgq s ALA 32 Ca 0.14 -0.84 -0.19 0.00 0.00 0.00 0.00 51.96 51.06 2kgq s ALA 32 Cb -0.02 -1.58 -0.30 0.00 0.00 0.00 0.00 23.12 21.23 2kgq s ALA 32 CO 0.75 0.66 1.00 0.00 0.00 0.00 0.00 175.76 178.17 2kgq h ARG 33 N 4.43 0.43 0.00 0.00 2.47 -1.84 -3.38 114.38 116.49 2kgq h ARG 33 Ca -0.50 -0.62 0.00 0.00 -1.26 0.00 0.00 59.98 57.60 2kgq h ARG 33 Cb 1.19 0.21 0.00 0.00 -1.65 0.00 0.00 29.97 29.72 2kgq h ARG 33 CO 0.60 1.27 0.00 0.43 0.56 0.00 0.00 179.97 182.83 2kgq n SER 34 N -4.02 0.13 -1.77 7.04 7.64 -1.26 -5.05 113.62 116.32 2kgq n SER 34 Ca -0.13 -0.44 0.00 0.00 1.01 0.00 0.00 58.87 59.30 2kgq n SER 34 Cb 0.86 0.39 0.00 0.00 -1.01 0.00 0.00 64.21 64.45 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 0.39 -0.61 2.99 0.23 0.00 -1.26 -4.45 105.19 102.49 2kgq n GLY 35 Ca 0.00 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.06 2.10 -0.17 1.61 8.01 -0.98 -4.34 118.70 124.87 2kgq s GLU 36 Ca 0.00 -0.48 -0.03 0.00 0.01 0.00 0.00 54.97 54.47 2kgq s GLU 36 Cb 0.00 -1.96 -0.02 0.00 -4.31 0.00 0.00 34.13 27.84 2kgq s GLU 36 CO 0.00 -0.23 -0.06 0.00 0.01 0.00 0.00 175.26 174.98 2kgq s PHE 38 N 0.76 2.47 -0.25 0.00 0.40 -1.08 -4.88 117.98 115.39 2kgq s PHE 38 Ca -0.03 -0.58 -0.10 0.00 -0.60 0.00 0.00 56.93 55.63 2kgq s PHE 38 Cb -0.15 -1.59 -0.05 0.00 0.51 0.00 0.00 43.02 41.75 2kgq s PHE 38 CO 0.02 0.51 0.14 0.71 0.70 0.00 0.00 175.22 177.30 2kgq s TYR 39 N -2.65 3.24 0.00 0.36 1.51 -1.26 -0.56 117.35 117.99 2kgq s TYR 39 Ca 0.34 0.06 0.00 0.00 -1.01 0.00 0.00 57.07 56.46 2kgq s TYR 39 Cb 0.06 -2.27 0.00 0.00 -0.11 0.00 0.00 41.96 39.63 2kgq s TYR 39 CO 0.18 -0.06 0.00 -0.40 -1.11 0.00 0.00 175.55 174.15 2kgq n ASP 40 N 4.54 0.00 0.18 2.29 5.68 -1.13 -4.92 116.55 123.18 2kgq n ASP 40 Ca -0.15 -0.42 0.03 0.00 -0.50 0.00 0.00 54.79 53.75 2kgq n ASP 40 Cb 0.52 0.00 0.32 0.00 -1.14 0.00 0.00 41.12 40.82 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 0.00 0.00 0.11 4.39 -1.98 -2.16 114.58 114.94 2kgq h GLU 41 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2kgq h GLU 41 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 2kgq h GLU 41 CO 0.00 0.43 0.00 1.63 -1.16 0.00 0.00 179.01 179.91 2kgq n LYS 42 N -3.87 0.84 -1.49 2.33 5.02 -1.26 -4.83 118.16 114.89 2kgq n LYS 42 Ca -0.01 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.11 2kgq n LYS 42 Cb 0.48 -1.39 -0.07 0.00 -0.02 0.00 0.00 35.03 34.03 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 -0.89 -1.43 -3.97 1.97 5.12 -0.81 -4.96 116.66 111.69 2kgq n ARG 43 Ca 0.15 1.09 -0.24 0.00 -1.93 0.00 0.00 57.85 56.92 2kgq n ARG 43 Cb 0.07 -5.43 -0.03 0.00 -1.16 0.00 0.00 32.46 25.91 2kgq n ARG 43 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2kgq s ASN 44 N -2.69 6.25 -0.59 0.55 4.22 -1.26 -4.86 114.94 116.57 2kgq s ASN 44 Ca 0.00 0.11 -0.26 0.00 -2.14 0.00 0.00 52.86 50.57 2kgq s ASN 44 Cb 0.00 -1.85 0.04 0.00 1.28 0.00 0.00 41.25 40.72 2kgq s ASN 44 CO 0.00 0.01 1.08 -0.76 -2.04 0.00 0.00 177.10 175.39 2kgq s LEU 45 N -3.48 3.75 -0.48 3.54 1.43 -1.26 -2.84 118.68 119.34 2kgq s LEU 45 Ca 0.34 -0.20 -0.29 0.00 -1.03 0.00 0.00 54.13 52.95 2kgq s LEU 45 Cb -0.10 -2.92 0.03 0.00 0.03 0.00 0.00 46.19 43.22 2kgq s LEU 45 CO 0.28 -1.41 1.12 -1.10 0.23 0.00 0.00 176.35 175.48 2kgq s GLN 46 N 4.56 3.70 -0.59 1.70 -1.52 0.28 -4.11 119.66 123.67 2kgq s GLN 46 Ca 0.36 0.51 -0.27 0.00 -1.95 0.00 0.00 55.36 54.01 2kgq s GLN 46 Cb -0.10 -3.92 0.00 0.00 -0.22 0.00 0.00 33.01 28.77 2kgq s GLN 46 CO 0.21 -1.39 1.58 0.00 -0.25 0.00 0.00 175.29 175.44 2kgq s ILE 48 N 7.12 4.73 -0.07 0.00 1.01 0.38 -1.69 121.20 132.69 2kgq s ILE 48 Ca 0.56 -1.56 -0.30 0.00 0.00 0.00 0.00 60.65 59.36 2kgq s ILE 48 Cb -0.12 -4.03 -0.02 0.00 0.01 0.00 0.00 42.46 38.30 2kgq s ILE 48 CO 0.22 -0.77 1.04 0.00 0.00 0.00 0.00 174.94 175.44 2kgq s ASP 50 N 1.14 5.34 -0.53 0.00 1.47 -1.26 -0.46 116.67 122.38 2kgq s ASP 50 Ca 0.51 0.03 -0.05 0.00 1.18 0.00 0.00 52.55 54.22 2kgq s ASP 50 Cb -0.20 -1.44 0.14 0.00 -0.34 0.00 0.00 42.92 41.07 2kgq s ASP 50 CO 0.21 0.26 0.35 -0.31 0.68 0.00 0.00 175.17 176.37 2kgq s TYR 51 N -1.16 3.50 0.00 2.11 1.51 0.87 -2.48 117.35 121.70 2kgq s TYR 51 Ca 0.22 -2.40 0.00 0.00 -1.01 0.00 0.00 57.07 53.88 2kgq s TYR 51 Cb -0.12 -3.30 0.00 0.00 -0.11 0.00 0.00 41.96 38.43 2kgq s TYR 51 CO 0.13 -0.93 0.00 0.00 -1.11 0.00 0.00 175.55 173.64 2kgq s GLU 53 N 0.00 3.92 0.00 0.00 0.41 -1.26 -5.03 118.70 116.74 2kgq s GLU 53 Ca 0.00 1.10 0.29 0.00 -0.41 0.00 0.00 54.97 55.95 2kgq s GLU 53 Cb 0.00 -3.85 1.22 0.00 -1.78 0.00 0.00 34.13 29.72 2kgq s GLU 53 CO 0.00 -1.11 1.84 2.48 -0.49 0.00 0.00 175.26 177.98