#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k8a s GLY 2 N 0.00 2.77 0.00 3.41 0.00 -1.26 -4.90 107.32 107.34 1k8a s GLY 2 Ca 0.00 0.91 0.27 0.00 0.00 0.00 0.00 44.72 45.90 1k8a s GLY 2 CO 0.00 1.77 1.93 0.00 0.00 0.00 0.00 173.10 176.79 1k8a n ALA 3 N 2.30 2.37 -1.51 3.20 0.00 -1.26 -3.13 120.51 122.47 1k8a n ALA 3 Ca 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.34 1k8a n ALA 3 Cb 0.45 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.46 1k8a n ALA 3 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1k8a n GLY 4 N 0.95 0.68 0.34 0.00 0.00 -1.26 -4.57 105.19 101.33 1k8a n GLY 4 Ca 0.14 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.07 1k8a n GLY 4 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1k8a h THR 5 N 0.00 0.00 -0.55 2.61 2.02 -2.01 0.25 112.91 115.22 1k8a h THR 5 Ca 0.00 0.00 0.16 0.00 0.77 0.00 0.00 66.41 67.34 1k8a h THR 5 Cb 0.00 0.00 -0.02 0.00 -1.74 0.00 0.00 68.15 66.39 1k8a h THR 5 CO 0.00 0.00 0.58 1.55 0.37 0.00 0.00 175.52 178.02 1k8a h PRO 6 N -0.03 0.00 -0.01 6.66 0.13 -1.92 0.29 132.00 137.12 1k8a h PRO 6 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1k8a h PRO 6 Cb 0.34 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.47 1k8a h PRO 6 CO -0.72 0.00 -0.06 0.43 -0.23 0.00 0.00 178.00 177.42 1k8a n SER 7 N -3.69 1.20 0.16 1.44 7.64 0.86 -3.74 113.62 117.49 1k8a n SER 7 Ca 0.11 -1.26 0.09 0.00 1.01 0.00 0.00 58.87 58.82 1k8a n SER 7 Cb 0.79 0.02 0.08 0.00 -1.01 0.00 0.00 64.21 64.09 1k8a n SER 7 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 1k8a h GLN 8 N 1.78 0.00 0.00 1.43 1.08 -0.23 -3.35 115.11 115.83 1k8a h GLN 8 Ca 0.00 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.18 1k8a h GLN 8 Cb 0.45 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.88 1k8a h GLN 8 CO 0.00 0.13 -0.10 0.78 -0.95 0.00 0.00 178.83 178.70 1k8a h GLY 9 N 3.87 0.00 0.65 3.46 0.00 -1.66 -2.59 103.07 106.80 1k8a h GLY 9 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.32 1k8a h GLY 9 CO 0.02 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.84 1k8a n LYS 10 N -4.03 0.98 -2.46 4.80 5.02 -1.26 -4.65 118.16 116.58 1k8a n LYS 10 Ca -0.02 0.00 -0.43 0.00 -2.02 0.00 0.00 58.31 55.84 1k8a n LYS 10 Cb 0.18 -1.33 0.00 0.00 -0.02 0.00 0.00 35.03 33.87 1k8a n LYS 10 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1k8a n LYS 11 N -0.83 3.29 -1.47 1.97 5.02 -0.98 -4.55 118.16 120.61 1k8a n LYS 11 Ca 0.15 -3.38 -0.04 0.00 -2.02 0.00 0.00 58.31 53.03 1k8a n LYS 11 Cb 0.07 -3.17 0.10 0.00 -0.02 0.00 0.00 35.03 32.00 1k8a n LYS 11 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 1k8a n ASN 12 N 5.96 2.45 -4.60 4.39 6.94 -1.26 -5.03 115.26 124.11 1k8a n ASN 12 Ca 0.44 -3.24 -0.34 0.00 -0.02 0.00 0.00 54.58 51.41 1k8a n ASN 12 Cb 0.41 -0.43 -0.10 0.00 -2.36 0.00 0.00 39.78 37.30 1k8a n ASN 12 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 1k8a s THR 13 N -3.07 4.36 -0.19 5.53 2.01 -1.26 -5.08 115.64 117.94 1k8a s THR 13 Ca 0.39 -0.20 -0.18 0.00 0.31 0.00 0.00 61.69 62.01 1k8a s THR 13 Cb 0.38 -2.91 -0.03 0.00 0.01 0.00 0.00 72.50 69.94 1k8a s THR 13 CO -0.05 0.51 0.51 -0.89 -0.69 0.00 0.00 174.62 174.01 1k8a s THR 14 N 0.01 5.12 0.00 -0.82 2.01 -1.26 -4.94 115.64 115.76 1k8a s THR 14 Ca 0.03 0.95 0.00 0.00 0.31 0.00 0.00 61.69 62.98 1k8a s THR 14 Cb -0.13 -3.84 0.00 0.00 0.01 0.00 0.00 72.50 68.55 1k8a s THR 14 CO 0.02 0.20 0.00 0.35 -0.69 0.00 0.00 174.62 174.50 1k8a n THR 15 N 4.39 0.00 -2.42 -0.82 -2.24 -1.26 -4.77 114.28 107.16 1k8a n THR 15 Ca -0.05 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.30 1k8a n THR 15 Cb 0.51 -0.41 -0.02 0.00 -2.10 0.00 0.00 70.33 68.30 1k8a n THR 15 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 1k8a s HIS 16 N 0.00 2.78 0.28 4.78 3.76 -1.26 0.35 115.29 125.98 1k8a s HIS 16 Ca 0.00 0.96 0.07 0.00 -0.15 0.00 0.00 55.06 55.94 1k8a s HIS 16 Cb 0.00 -3.63 -0.06 0.00 1.11 0.00 0.00 32.58 30.00 1k8a s HIS 16 CO 0.00 -1.73 -0.07 0.95 -0.85 0.00 0.00 174.74 173.04 1k8a s THR 17 N 3.79 1.69 -0.26 1.30 -4.23 1.01 -4.70 115.64 114.23 1k8a s THR 17 Ca 0.55 -2.14 -0.39 0.00 -1.18 0.00 0.00 61.69 58.53 1k8a s THR 17 Cb -0.20 -2.44 -0.15 0.00 1.34 0.00 0.00 72.50 71.05 1k8a s THR 17 CO 0.17 -0.31 1.77 1.17 -0.54 0.00 0.00 174.62 176.89 1k8a n LYS 18 N -0.58 1.26 -2.72 3.99 3.00 -1.26 0.46 118.16 122.30 1k8a n LYS 18 Ca -0.06 0.46 -0.42 0.00 -0.00 0.00 0.00 58.31 58.30 1k8a n LYS 18 Cb 0.63 -2.17 -0.03 0.00 0.00 0.00 0.00 35.03 33.46 1k8a n LYS 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1k8a h ARG 20 N 6.97 0.46 0.02 0.00 2.43 -1.90 -1.26 114.38 121.10 1k8a h ARG 20 Ca -0.35 -0.03 -0.09 0.00 -0.81 0.00 0.00 59.98 58.70 1k8a h ARG 20 Cb 1.18 -0.10 0.01 0.00 -0.42 0.00 0.00 29.97 30.63 1k8a h ARG 20 CO 0.81 0.31 -0.34 -0.09 -1.51 0.00 0.00 179.97 179.14 1k8a h ARG 21 N 0.48 0.20 -0.01 0.20 2.43 -1.97 -3.40 114.38 112.32 1k8a h ARG 21 Ca 0.37 -0.24 0.00 0.00 -0.81 0.00 0.00 59.98 59.30 1k8a h ARG 21 Cb 0.50 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 1k8a h ARG 21 CO -0.35 1.00 -0.42 0.00 -1.51 0.00 0.00 179.97 178.69 1k8a n GLY 23 N 1.15 1.21 3.87 0.00 0.00 -0.48 -5.00 105.19 105.95 1k8a n GLY 23 Ca 0.04 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.75 1k8a n GLY 23 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1k8a s GLU 24 N -0.03 3.81 -1.33 1.61 0.41 -1.26 -4.60 118.70 117.32 1k8a s GLU 24 Ca 0.00 0.55 -0.11 0.00 -0.41 0.00 0.00 54.97 55.00 1k8a s GLU 24 Cb 0.00 -2.36 0.13 0.00 -1.78 0.00 0.00 34.13 30.12 1k8a s GLU 24 CO 0.00 -0.06 1.95 1.17 -0.49 0.00 0.00 175.26 177.83 1k8a n LYS 25 N -1.29 3.39 0.00 1.61 4.81 -1.26 0.60 118.16 126.03 1k8a n LYS 25 Ca 0.03 -3.28 0.00 0.00 -0.87 0.00 0.00 58.31 54.19 1k8a n LYS 25 Cb 0.54 -3.05 0.00 0.00 0.02 0.00 0.00 35.03 32.54 1k8a n LYS 25 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 1k8a n SER 26 N 4.68 0.03 -4.62 3.14 7.64 -0.97 -4.49 113.62 119.04 1k8a n SER 26 Ca 0.43 -1.01 -0.43 0.00 1.01 0.00 0.00 58.87 58.87 1k8a n SER 26 Cb 0.38 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.55 1k8a n SER 26 CO 0.00 0.00 0.00 -0.47 -3.01 0.00 0.00 175.04 171.56 1k8a s TYR 27 N -0.01 2.77 -0.85 1.43 5.04 0.17 -2.10 117.35 123.80 1k8a s TYR 27 Ca 0.00 0.85 -0.25 0.00 -2.44 0.00 0.00 57.07 55.23 1k8a s TYR 27 Cb 0.00 -4.11 0.04 0.00 0.35 0.00 0.00 41.96 38.24 1k8a s TYR 27 CO 0.00 -1.42 1.36 -1.58 -1.34 0.00 0.00 175.55 172.58 1k8a s HIS 28 N 4.45 2.36 0.41 4.97 5.65 -0.56 0.33 115.29 132.90 1k8a s HIS 28 Ca 0.52 -0.34 0.25 0.00 0.25 0.00 0.00 55.06 55.74 1k8a s HIS 28 Cb -0.12 -4.64 1.35 0.00 -1.18 0.00 0.00 32.58 27.99 1k8a s HIS 28 CO 0.26 -2.03 1.73 0.00 -0.65 0.00 0.00 174.74 174.05 1k8a h THR 29 N 6.36 0.00 0.13 0.89 1.03 -0.42 1.60 112.91 122.49 1k8a h THR 29 Ca -0.09 0.00 -0.34 0.00 -0.01 0.00 0.00 66.41 65.97 1k8a h THR 29 Cb 1.04 0.55 -0.01 0.00 -1.07 0.00 0.00 68.15 68.66 1k8a h THR 29 CO 1.34 0.00 -1.78 0.11 -0.01 0.00 0.00 175.52 175.18 1k8a h LYS 30 N 0.00 0.28 0.00 0.00 1.79 -1.86 -3.36 116.57 113.42 1k8a h LYS 30 Ca 0.00 -0.47 0.00 0.00 -2.18 0.00 0.00 60.65 58.00 1k8a h LYS 30 Cb 0.58 0.18 0.00 0.00 -1.58 0.00 0.00 32.23 31.41 1k8a h LYS 30 CO 0.00 1.15 -1.25 1.63 -1.08 0.00 0.00 179.45 179.90 1k8a n LYS 31 N -3.46 0.61 -3.62 3.15 5.02 -0.06 -4.97 118.16 114.82 1k8a n LYS 31 Ca -0.24 0.04 -0.23 0.00 -2.02 0.00 0.00 58.31 55.86 1k8a n LYS 31 Cb 1.06 -1.75 0.07 0.00 -0.02 0.00 0.00 35.03 34.39 1k8a n LYS 31 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1k8a n LYS 32 N -2.56 -7.06 -3.83 1.97 4.76 0.53 -4.99 118.16 106.98 1k8a n LYS 32 Ca -0.01 0.78 -0.12 0.00 -2.87 0.00 0.00 58.31 56.09 1k8a n LYS 32 Cb 0.55 -5.77 -0.13 0.00 -1.84 0.00 0.00 35.03 27.84 1k8a n LYS 32 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1k8a s VAL 33 N -3.35 -0.00 -0.14 -0.18 1.01 -1.22 -4.54 120.40 111.97 1k8a s VAL 33 Ca 0.42 0.01 -0.18 0.00 0.00 0.00 0.00 61.98 62.23 1k8a s VAL 33 Cb -0.19 -0.16 -0.04 0.00 0.00 0.00 0.00 36.38 35.99 1k8a s VAL 33 CO 0.75 0.00 0.47 0.00 0.00 0.00 0.00 175.10 176.33 1k8a n SER 35 N 3.91 0.27 -0.14 0.00 3.41 -0.89 -1.60 113.62 118.57 1k8a n SER 35 Ca -0.07 0.53 -0.29 0.00 -0.26 0.00 0.00 58.87 58.78 1k8a n SER 35 Cb 0.51 -0.60 -0.10 0.00 -0.26 0.00 0.00 64.21 63.77 1k8a n SER 35 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1k8a n SER 36 N -1.75 1.93 -0.25 4.04 2.88 -1.26 -4.74 113.62 114.47 1k8a n SER 36 Ca 0.06 0.33 0.07 0.00 -1.33 0.00 0.00 58.87 58.01 1k8a n SER 36 Cb 0.36 -0.81 -0.02 0.00 -0.75 0.00 0.00 64.21 62.99 1k8a n SER 36 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1k8a n GLY 38 N 1.15 0.60 3.68 0.00 0.00 -0.63 -1.59 105.19 108.39 1k8a n GLY 38 Ca 0.05 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.61 1k8a n GLY 38 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1k8a n PHE 39 N -2.54 2.36 0.00 1.61 7.35 -1.26 -0.13 117.46 124.84 1k8a n PHE 39 Ca 0.00 0.08 0.00 0.00 -0.76 0.00 0.00 57.45 56.77 1k8a n PHE 39 Cb 0.04 -2.63 0.00 0.00 0.35 0.00 0.00 39.48 37.24 1k8a n PHE 39 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1k8a n GLY 40 N 3.97 0.16 0.31 7.13 0.00 -1.26 -0.82 105.19 114.68 1k8a n GLY 40 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 1k8a n GLY 40 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1k8a n LYS 41 N -1.80 0.00 -4.37 1.61 4.81 0.81 -4.83 118.16 114.38 1k8a n LYS 41 Ca 0.00 0.00 -0.19 0.00 -0.87 0.00 0.00 58.31 57.25 1k8a n LYS 41 Cb 0.00 -0.72 -0.14 0.00 0.02 0.00 0.00 35.03 34.19 1k8a n LYS 41 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1k8a s SER 42 N -3.97 1.28 0.16 3.14 0.15 0.36 -5.00 113.70 109.81 1k8a s SER 42 Ca 0.00 -0.28 -0.04 0.00 0.70 0.00 0.00 55.95 56.33 1k8a s SER 42 Cb 0.00 -0.11 0.01 0.00 -1.71 0.00 0.00 66.02 64.21 1k8a s SER 42 CO 0.00 0.07 1.40 0.00 1.20 0.00 0.00 173.24 175.91 1k8a h ALA 43 N 5.52 0.53 -2.50 5.45 0.00 -1.96 -3.40 119.26 122.90 1k8a h ALA 43 Ca -0.33 -0.61 -0.47 0.00 0.00 0.00 0.00 54.91 53.49 1k8a h ALA 43 Cb 1.18 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 1k8a h ALA 43 CO 0.47 0.75 0.36 0.15 0.00 0.00 0.00 179.25 180.98 1k8a s LYS 44 N -3.64 4.56 0.19 0.00 1.02 -1.26 -5.00 119.74 115.61 1k8a s LYS 44 Ca -0.07 1.39 -0.30 0.00 0.02 0.00 0.00 55.97 57.02 1k8a s LYS 44 Cb 0.10 -2.83 -0.09 0.00 -0.52 0.00 0.00 37.83 34.49 1k8a s LYS 44 CO 0.85 0.24 1.34 1.03 -0.92 0.00 0.00 175.35 177.89 1k8a s ARG 45 N -2.00 4.36 0.25 1.68 1.81 -1.26 -4.89 118.95 118.90 1k8a s ARG 45 Ca 0.50 2.08 -0.31 0.00 -1.72 0.00 0.00 55.73 56.28 1k8a s ARG 45 Cb -0.20 -3.19 -0.13 0.00 -0.45 0.00 0.00 34.95 30.98 1k8a s ARG 45 CO 0.26 -0.30 1.55 -2.13 -0.68 0.00 0.00 175.30 174.00 1k8a n ARG 46 N 2.81 2.42 -3.64 3.54 0.63 -0.62 -4.97 116.66 116.83 1k8a n ARG 46 Ca 0.07 0.86 -0.07 0.00 -0.92 0.00 0.00 57.85 57.80 1k8a n ARG 46 Cb 0.42 -2.61 -0.07 0.00 0.45 0.00 0.00 32.46 30.65 1k8a n ARG 46 CO 0.00 0.00 0.00 0.34 -2.51 0.00 0.00 177.63 175.46 1k8a s ASP 47 N 0.56 -0.32 0.03 6.15 -1.08 -1.26 -4.83 116.67 115.93 1k8a s ASP 47 Ca 0.69 0.61 0.02 0.00 -0.52 0.00 0.00 52.55 53.35 1k8a s ASP 47 Cb -0.57 0.63 -0.02 0.00 -1.46 0.00 0.00 42.92 41.50 1k8a s ASP 47 CO 0.45 -0.10 -0.08 -0.31 0.52 0.00 0.00 175.17 175.65 1k8a s TYR 48 N 0.20 0.70 0.27 -5.34 1.51 -1.26 -5.04 117.35 108.38 1k8a s TYR 48 Ca 0.04 -0.41 0.32 0.00 -1.01 0.00 0.00 57.07 56.01 1k8a s TYR 48 Cb -0.05 -0.42 1.46 0.00 -0.11 0.00 0.00 41.96 42.84 1k8a s TYR 48 CO -0.10 -0.05 2.03 0.93 -1.11 0.00 0.00 175.55 177.25 1k8a h GLU 49 N 4.80 0.00 -0.03 -0.62 4.39 -2.01 -2.54 114.58 118.57 1k8a h GLU 49 Ca -0.35 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.35 1k8a h GLU 49 Cb 1.20 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.85 1k8a h GLU 49 CO 0.43 0.07 0.00 -2.67 -1.16 0.00 0.00 179.01 175.68 1k8a n TRP 50 N -3.28 0.03 1.72 4.33 4.27 -1.26 -3.08 117.44 120.17 1k8a n TRP 50 Ca -0.01 -0.02 0.15 0.00 -3.89 0.00 0.00 57.50 53.74 1k8a n TRP 50 Cb 0.28 0.00 0.81 0.00 -1.36 0.00 0.00 31.31 31.04 1k8a n TRP 50 CO 0.00 0.00 0.00 1.04 -2.29 0.00 0.00 177.69 176.44 1k8a n GLN 51 N -0.61 0.87 -3.90 -2.67 6.02 -0.96 -4.81 117.38 111.32 1k8a n GLN 51 Ca 0.14 -0.13 -0.09 0.00 -0.01 0.00 0.00 57.00 56.91 1k8a n GLN 51 Cb 0.10 -1.50 -0.07 0.00 1.02 0.00 0.00 30.24 29.79 1k8a n GLN 51 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 1k8a s SER 52 N -2.22 0.12 0.45 1.08 1.04 -1.18 -5.12 113.70 107.88 1k8a s SER 52 Ca 0.39 -0.74 -0.25 0.00 0.48 0.00 0.00 55.95 55.83 1k8a s SER 52 Cb 0.21 0.36 -0.08 0.00 0.10 0.00 0.00 66.02 66.61 1k8a s SER 52 CO 0.41 -0.77 1.34 0.29 0.98 0.00 0.00 173.24 175.49 1k8a n LYS 53 N -0.10 2.01 -0.29 4.02 4.76 -1.26 -4.88 118.16 122.42 1k8a n LYS 53 Ca -0.13 0.72 0.07 0.00 -2.87 0.00 0.00 58.31 56.10 1k8a n LYS 53 Cb 0.63 -2.51 0.18 0.00 -1.84 0.00 0.00 35.03 31.49 1k8a n LYS 53 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1k8a h ALA 54 N 2.05 0.84 -0.53 7.82 0.00 -1.96 -0.39 119.26 127.08 1k8a h ALA 54 Ca -0.49 0.28 -0.33 0.00 0.00 0.00 0.00 54.91 54.37 1k8a h ALA 54 Cb 1.29 0.50 -0.16 0.00 0.00 0.00 0.00 17.79 19.42 1k8a h ALA 54 CO 0.60 -0.45 0.43 0.41 0.00 0.00 0.00 179.25 180.23 1k8a n GLY 55 N -1.46 3.96 0.00 0.00 0.00 -1.26 -5.13 105.19 101.29 1k8a n GLY 55 Ca 0.16 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 45.18 1k8a n GLY 55 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11