#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgq n LYS 3 N 0.00 -7.75 0.28 0.11 4.76 -1.26 -4.86 118.16 109.44 2kgq n LYS 3 Ca 0.00 0.83 0.13 0.00 -2.87 0.00 0.00 58.31 56.40 2kgq n LYS 3 Cb 0.00 -5.88 0.80 0.00 -1.84 0.00 0.00 35.03 28.10 2kgq n LYS 3 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2kgq s LYS 5 N -4.43 4.14 -0.10 0.00 -0.14 -1.26 -0.49 119.74 117.46 2kgq s LYS 5 Ca -0.04 0.39 -0.04 0.00 -1.36 0.00 0.00 55.97 54.92 2kgq s LYS 5 Cb 0.14 -3.34 0.05 0.00 -1.68 0.00 0.00 37.83 33.01 2kgq s LYS 5 CO 0.58 0.42 0.22 0.15 -0.76 0.00 0.00 175.35 175.95 2kgq s LYS 6 N -0.19 0.16 0.10 1.68 1.02 0.24 -5.00 119.74 117.75 2kgq s LYS 6 Ca 0.24 0.54 -0.23 0.00 0.02 0.00 0.00 55.97 56.54 2kgq s LYS 6 Cb -0.16 -0.13 -0.07 0.00 -0.52 0.00 0.00 37.83 36.95 2kgq s LYS 6 CO 0.11 -0.20 0.68 0.54 -0.92 0.00 0.00 175.35 175.56 2kgq s VAL 7 N 1.55 4.59 -0.59 3.17 0.11 -1.26 -0.45 120.40 127.52 2kgq s VAL 7 Ca -0.06 1.47 0.04 0.00 -2.93 0.00 0.00 61.98 60.51 2kgq s VAL 7 Cb -0.11 -4.03 0.16 0.00 -1.53 0.00 0.00 36.38 30.87 2kgq s VAL 7 CO -0.08 0.51 0.41 -0.31 -3.33 0.00 0.00 175.10 172.31 2kgq s TYR 8 N -0.94 2.75 1.17 1.54 2.02 -0.58 -4.95 117.35 118.36 2kgq s TYR 8 Ca 0.33 -2.98 -0.13 0.00 -0.37 0.00 0.00 57.07 53.93 2kgq s TYR 8 Cb -0.21 -2.17 0.29 0.00 -0.40 0.00 0.00 41.96 39.47 2kgq s TYR 8 CO 0.22 -0.65 1.03 -1.21 -1.57 0.00 0.00 175.55 173.37 2kgq s GLU 9 N -0.81 -0.99 -1.03 -0.62 8.01 -1.26 -3.88 118.70 118.12 2kgq s GLU 9 Ca 0.26 0.85 -0.05 0.00 0.01 0.00 0.00 54.97 56.04 2kgq s GLU 9 Cb -0.06 -1.54 0.01 0.00 -4.31 0.00 0.00 34.13 28.22 2kgq s GLU 9 CO -0.15 -3.78 0.89 0.09 0.01 0.00 0.00 175.26 172.33 2kgq n ASN 10 N -4.96 -4.45 0.00 -0.19 3.02 -1.26 -4.84 115.26 102.58 2kgq n ASN 10 Ca 0.03 -0.44 0.00 0.00 -0.03 0.00 0.00 54.58 54.14 2kgq n ASN 10 Cb 0.54 -4.09 0.00 0.00 -0.61 0.00 0.00 39.78 35.62 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 -4.18 0.00 -1.84 3.10 4.01 -1.25 -5.12 117.16 111.88 2kgq n TYR 11 Ca -0.06 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.28 2kgq n TYR 11 Cb 0.57 0.00 0.01 0.00 -0.31 0.00 0.00 39.34 39.61 2kgq n TYR 11 CO 0.00 0.00 0.00 -2.14 -0.46 0.00 0.00 176.86 174.26 2kgq s PRO 12 N -1.00 3.82 0.09 -0.72 0.02 -1.26 -5.02 135.00 130.93 2kgq s PRO 12 Ca 0.00 2.42 0.01 0.00 0.02 0.00 0.00 61.00 63.45 2kgq s PRO 12 Cb 0.00 -2.74 -0.04 0.00 0.02 0.00 0.00 34.50 31.74 2kgq s PRO 12 CO 0.00 -0.71 -0.06 0.08 -0.33 0.00 0.00 177.00 175.98 2kgq s VAL 13 N -1.19 0.64 0.57 3.83 1.01 -1.26 -4.97 120.40 119.02 2kgq s VAL 13 Ca 0.58 -1.90 0.34 0.00 0.00 0.00 0.00 61.98 61.00 2kgq s VAL 13 Cb -0.44 -1.64 0.50 0.00 0.00 0.00 0.00 36.38 34.80 2kgq s VAL 13 CO 0.57 -0.88 1.72 0.28 0.00 0.00 0.00 175.10 176.79 2kgq h SER 14 N 3.02 0.00 0.81 3.32 0.02 -1.98 2.79 113.55 121.53 2kgq h SER 14 Ca -0.35 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.51 2kgq h SER 14 Cb 1.16 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.69 2kgq h SER 14 CO 0.64 0.00 -0.41 0.11 -1.14 0.00 0.00 176.83 176.04 2kgq h LYS 15 N 0.00 0.00 0.00 3.45 1.57 -1.99 -2.65 116.57 116.96 2kgq h LYS 15 Ca 0.50 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.28 2kgq h LYS 15 Cb 2.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.56 2kgq h LYS 15 CO -0.01 0.41 0.00 0.00 -0.57 0.00 0.00 179.45 179.28 2kgq n GLN 17 N -2.85 0.00 -3.75 0.00 10.64 -1.00 -3.90 117.38 116.51 2kgq n GLN 17 Ca -0.00 0.16 -0.38 0.00 -1.83 0.00 0.00 57.00 54.95 2kgq n GLN 17 Cb 0.21 -1.70 -0.12 0.00 -0.86 0.00 0.00 30.24 27.76 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 -2.17 4.09 0.36 2.61 1.43 -1.02 -4.94 118.68 119.04 2kgq s LEU 18 Ca 0.00 -0.93 0.08 0.00 -1.03 0.00 0.00 54.13 52.25 2kgq s LEU 18 Cb 0.00 -1.88 0.46 0.00 0.03 0.00 0.00 46.19 44.80 2kgq s LEU 18 CO 0.00 -0.26 1.11 0.00 0.23 0.00 0.00 176.35 177.42 2kgq h ALA 19 N 8.23 1.36 0.05 4.21 0.00 -1.90 0.60 119.26 131.80 2kgq h ALA 19 Ca -0.27 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 0.00 0.00 0.00 0.00 0.00 17.79 18.90 2kgq h ALA 19 CO 0.60 -0.36 -0.43 -0.91 0.00 0.00 0.00 179.25 178.16 2kgq h ASN 20 N 0.00 0.16 -0.55 0.00 2.35 -1.92 -3.24 115.58 112.38 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 1.02 -0.05 -0.03 0.00 0.05 0.00 0.00 38.32 39.31 2kgq h ASN 20 CO 0.00 1.19 0.23 1.56 -1.65 0.00 0.00 177.43 178.76 2kgq h GLN 21 N -0.78 0.86 0.47 0.81 1.08 -0.08 -2.04 115.11 115.42 2kgq h GLN 21 Ca -0.09 -0.14 -0.01 0.00 -1.45 0.00 0.00 58.65 56.96 2kgq h GLN 21 Cb 1.25 -0.15 -0.02 0.00 -0.05 0.00 0.00 27.48 28.51 2kgq h GLN 21 CO 0.03 0.71 -0.50 0.00 -0.95 0.00 0.00 178.83 178.12 2kgq h ASN 23 N -0.98 0.90 0.12 0.00 -1.07 -1.38 0.11 115.58 113.27 2kgq h ASN 23 Ca -0.06 -0.36 -0.01 0.00 0.07 0.00 0.00 56.30 55.95 2kgq h ASN 23 Cb 0.86 -0.25 0.00 0.00 -2.07 0.00 0.00 38.32 36.86 2kgq h ASN 23 CO -0.08 1.05 -0.06 1.88 0.07 0.00 0.00 177.43 180.29 2kgq h TYR 24 N 0.73 -0.15 -0.44 4.14 0.05 -1.28 -1.00 116.97 119.02 2kgq h TYR 24 Ca 0.12 -0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.87 2kgq h TYR 24 Cb 0.66 0.05 -0.02 0.00 1.01 0.00 0.00 36.73 38.43 2kgq h TYR 24 CO 0.05 0.16 0.18 -0.44 -1.05 0.00 0.00 178.16 177.06 2kgq h ASP 25 N -0.46 0.60 -0.85 3.88 3.32 0.64 -2.17 116.42 121.37 2kgq h ASP 25 Ca -0.02 -0.17 0.01 0.00 0.02 0.00 0.00 57.03 56.88 2kgq h ASP 25 Cb 0.38 -0.16 -0.04 0.00 0.22 0.00 0.00 39.33 39.73 2kgq h ASP 25 CO 0.03 0.61 0.56 0.00 -1.72 0.00 0.00 179.24 178.72 2kgq h LYS 27 N 1.15 0.84 -0.06 0.00 1.57 -0.87 2.68 116.57 121.88 2kgq h LYS 27 Ca 0.32 -0.05 -0.13 0.00 -1.87 0.00 0.00 60.65 58.91 2kgq h LYS 27 Cb -0.12 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 31.99 2kgq h LYS 27 CO -0.07 0.56 -0.57 -0.07 -0.57 0.00 0.00 179.45 178.72 2kgq h LEU 28 N 0.86 0.20 0.00 2.94 3.38 -0.68 -2.49 115.31 119.52 2kgq h LEU 28 Ca 0.32 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 58.18 2kgq h LEU 28 Cb 0.10 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.80 2kgq h LEU 28 CO -0.15 0.73 -0.70 0.47 0.09 0.00 0.00 178.44 178.88 2kgq n ASP 29 N -3.89 1.53 -1.35 -0.43 8.00 0.85 -4.69 116.55 116.58 2kgq n ASP 29 Ca -0.02 0.35 0.09 0.00 0.71 0.00 0.00 54.79 55.91 2kgq n ASP 29 Cb 0.59 -0.72 0.31 0.00 -0.02 0.00 0.00 41.12 41.28 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 -4.10 3.52 -2.27 -1.24 4.76 0.85 -4.94 118.16 114.74 2kgq n LYS 30 Ca -0.10 -2.77 -0.09 0.00 -2.87 0.00 0.00 58.31 52.48 2kgq n LYS 30 Cb 0.36 -1.80 -0.01 0.00 -1.84 0.00 0.00 35.03 31.74 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 0.77 -1.41 -1.55 2.13 8.25 0.14 -4.86 115.22 118.69 2kgq n HIS 31 Ca 0.23 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.36 2kgq n HIS 31 Cb 0.83 -2.26 0.07 0.00 1.12 0.00 0.00 29.99 29.75 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 -2.35 2.26 -0.07 -1.41 0.00 -1.16 -4.84 121.76 114.19 2kgq s ALA 32 Ca 0.00 0.70 -0.26 0.00 0.00 0.00 0.00 51.96 52.40 2kgq s ALA 32 Cb 0.00 -3.39 -0.25 0.00 0.00 0.00 0.00 23.12 19.48 2kgq s ALA 32 CO 0.00 -1.63 0.96 0.00 0.00 0.00 0.00 175.76 175.09 2kgq h ARG 33 N -0.22 0.12 0.00 0.00 2.47 -1.86 -3.36 114.38 111.53 2kgq h ARG 33 Ca -0.47 -0.15 0.00 0.00 -1.26 0.00 0.00 59.98 58.10 2kgq h ARG 33 Cb 1.27 0.05 0.00 0.00 -1.65 0.00 0.00 29.97 29.63 2kgq h ARG 33 CO 0.51 0.94 0.00 0.43 0.56 0.00 0.00 179.97 182.41 2kgq n SER 34 N -4.53 0.37 -0.95 7.04 7.64 -1.26 -4.99 113.62 116.93 2kgq n SER 34 Ca -0.10 -0.75 0.00 0.00 1.01 0.00 0.00 58.87 59.03 2kgq n SER 34 Cb 0.51 0.20 0.00 0.00 -1.01 0.00 0.00 64.21 63.91 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 0.20 0.00 3.39 0.23 0.00 -1.26 -3.77 105.19 103.98 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 -0.14 1.61 8.01 -0.96 -2.07 118.70 128.52 2kgq s GLU 36 Ca 0.00 -0.67 -0.04 0.00 0.01 0.00 0.00 54.97 54.27 2kgq s GLU 36 Cb 0.00 -2.65 -0.03 0.00 -4.31 0.00 0.00 34.13 27.14 2kgq s GLU 36 CO 0.00 0.24 0.02 0.00 0.01 0.00 0.00 175.26 175.53 2kgq s PHE 38 N -0.12 1.85 -0.19 0.00 0.40 -0.74 -4.93 117.98 114.26 2kgq s PHE 38 Ca 0.05 -0.60 -0.13 0.00 -0.60 0.00 0.00 56.93 55.65 2kgq s PHE 38 Cb -0.12 -0.93 -0.05 0.00 0.51 0.00 0.00 43.02 42.43 2kgq s PHE 38 CO 0.02 0.36 0.27 0.71 0.70 0.00 0.00 175.22 177.28 2kgq s TYR 39 N -2.95 3.40 0.45 0.36 1.51 -1.26 -0.57 117.35 118.30 2kgq s TYR 39 Ca 0.26 0.49 0.05 0.00 -1.01 0.00 0.00 57.07 56.86 2kgq s TYR 39 Cb 0.01 -2.35 0.08 0.00 -0.11 0.00 0.00 41.96 39.59 2kgq s TYR 39 CO 0.09 0.15 0.63 -0.25 -1.11 0.00 0.00 175.55 175.06 2kgq n ASP 40 N 3.93 1.41 0.22 2.29 9.92 -0.83 -4.96 116.55 128.53 2kgq n ASP 40 Ca -0.12 -2.05 0.05 0.00 -0.53 0.00 0.00 54.79 52.14 2kgq n ASP 40 Cb 0.52 -0.35 0.49 0.00 -0.64 0.00 0.00 41.12 41.13 2kgq n ASP 40 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 2kgq h GLU 41 N 0.00 0.00 0.00 -1.24 4.39 -1.98 -1.00 114.58 114.75 2kgq h GLU 41 Ca -0.21 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.49 2kgq h GLU 41 Cb 0.91 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.56 2kgq h GLU 41 CO 0.28 0.22 0.00 1.63 -1.16 0.00 0.00 179.01 179.97 2kgq n LYS 42 N -4.22 0.57 -1.42 2.33 4.76 -1.26 -4.79 118.16 114.12 2kgq n LYS 42 Ca -0.02 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.27 2kgq n LYS 42 Cb 0.28 -1.31 -0.06 0.00 -1.84 0.00 0.00 35.03 32.09 2kgq n LYS 42 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 2kgq n ARG 43 N -0.81 -1.33 -4.13 1.97 5.12 -0.38 -4.97 116.66 112.14 2kgq n ARG 43 Ca 0.08 1.00 -0.27 0.00 -1.93 0.00 0.00 57.85 56.73 2kgq n ARG 43 Cb 0.04 -5.26 -0.06 0.00 -1.16 0.00 0.00 32.46 26.01 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 -2.66 5.23 -0.24 0.55 4.22 -1.26 -4.88 114.94 115.89 2kgq s ASN 44 Ca 0.00 -0.22 -0.23 0.00 -2.14 0.00 0.00 52.86 50.27 2kgq s ASN 44 Cb 0.00 -1.28 -0.01 0.00 1.28 0.00 0.00 41.25 41.24 2kgq s ASN 44 CO 0.00 0.09 0.76 -0.76 -2.04 0.00 0.00 177.10 175.15 2kgq s LEU 45 N -2.95 4.08 -0.22 3.54 1.43 -1.26 -1.96 118.68 121.34 2kgq s LEU 45 Ca 0.29 0.94 -0.10 0.00 -1.03 0.00 0.00 54.13 54.23 2kgq s LEU 45 Cb -0.10 -3.08 -0.05 0.00 0.03 0.00 0.00 46.19 42.99 2kgq s LEU 45 CO 0.21 -0.46 0.13 -1.10 0.23 0.00 0.00 176.35 175.37 2kgq s GLN 46 N 2.68 4.06 -0.43 1.70 -1.52 0.27 -4.52 119.66 121.89 2kgq s GLN 46 Ca 0.32 -0.28 -0.24 0.00 -1.95 0.00 0.00 55.36 53.21 2kgq s GLN 46 Cb -0.15 -3.46 0.02 0.00 -0.22 0.00 0.00 33.01 29.20 2kgq s GLN 46 CO 0.08 0.13 0.86 0.00 -0.25 0.00 0.00 175.29 176.11 2kgq s ILE 48 N 3.49 4.43 0.08 0.00 1.01 0.29 -1.52 121.20 128.97 2kgq s ILE 48 Ca 0.34 -1.61 -0.30 0.00 0.00 0.00 0.00 60.65 59.08 2kgq s ILE 48 Cb -0.11 -3.84 -0.05 0.00 0.01 0.00 0.00 42.46 38.46 2kgq s ILE 48 CO 0.23 -0.72 1.08 0.00 0.00 0.00 0.00 174.94 175.53 2kgq s ASP 50 N 0.62 4.04 -0.50 0.00 1.47 -1.26 -0.59 116.67 120.45 2kgq s ASP 50 Ca 0.53 -0.35 -0.04 0.00 1.18 0.00 0.00 52.55 53.87 2kgq s ASP 50 Cb -0.26 -0.74 0.13 0.00 -0.34 0.00 0.00 42.92 41.71 2kgq s ASP 50 CO 0.30 0.26 0.32 -0.31 0.68 0.00 0.00 175.17 176.43 2kgq s TYR 51 N -0.96 3.51 0.00 2.11 1.51 0.36 -2.72 117.35 121.15 2kgq s TYR 51 Ca 0.16 -2.41 0.00 0.00 -1.01 0.00 0.00 57.07 53.81 2kgq s TYR 51 Cb -0.11 -3.29 0.00 0.00 -0.11 0.00 0.00 41.96 38.46 2kgq s TYR 51 CO 0.06 -0.93 0.00 0.00 -1.11 0.00 0.00 175.55 173.57 2kgq s GLU 53 N 0.00 4.34 0.00 0.00 0.41 -1.26 -5.07 118.70 117.12 2kgq s GLU 53 Ca 0.00 1.80 0.29 0.00 -0.41 0.00 0.00 54.97 56.64 2kgq s GLU 53 Cb 0.00 -3.52 1.18 0.00 -1.78 0.00 0.00 34.13 30.01 2kgq s GLU 53 CO 0.00 -0.46 1.82 0.66 -0.49 0.00 0.00 175.26 176.79