#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kg1 s ARG 2 N 0.00 0.73 0.36 -1.24 0.52 -1.26 -5.10 118.95 112.96 1kg1 s ARG 2 Ca 0.00 -0.66 0.00 0.00 -0.52 0.00 0.00 55.73 54.55 1kg1 s ARG 2 Cb 0.00 0.31 0.00 0.00 0.52 0.00 0.00 34.95 35.78 1kg1 s ARG 2 CO 0.00 -0.22 0.00 0.00 0.02 0.00 0.00 175.30 175.10 1kg1 n ARG 4 N -0.43 3.62 -1.64 0.00 1.74 -0.34 -4.94 116.66 114.66 1kg1 n ARG 4 Ca 0.00 -4.16 -0.53 0.00 -0.77 0.00 0.00 57.85 52.38 1kg1 n ARG 4 Cb 0.00 -2.75 -0.06 0.00 -1.02 0.00 0.00 32.46 28.62 1kg1 n ARG 4 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1kg1 n TYR 5 N 3.64 2.02 -4.28 -1.55 4.01 -1.26 -4.17 117.16 115.57 1kg1 n TYR 5 Ca 0.30 0.32 -0.15 0.00 -0.16 0.00 0.00 57.90 58.21 1kg1 n TYR 5 Cb 0.39 -2.54 -0.10 0.00 -0.31 0.00 0.00 39.34 36.78 1kg1 n TYR 5 CO 0.00 0.00 0.00 0.99 -0.46 0.00 0.00 176.86 177.39 1kg1 s THR 6 N 4.66 1.07 -0.28 -0.72 2.01 -0.22 -4.93 115.64 117.24 1kg1 s THR 6 Ca 1.00 -2.04 -0.20 0.00 0.31 0.00 0.00 61.69 60.75 1kg1 s THR 6 Cb -0.91 -2.08 -0.02 0.00 0.01 0.00 0.00 72.50 69.50 1kg1 s THR 6 CO 0.58 -0.54 0.62 -0.76 -0.69 0.00 0.00 174.62 173.83 1kg1 s LEU 7 N -3.23 4.10 0.26 4.42 1.43 -1.26 0.58 118.68 124.98 1kg1 s LEU 7 Ca 0.22 0.58 0.04 0.00 -1.03 0.00 0.00 54.13 53.94 1kg1 s LEU 7 Cb 0.04 -2.83 -0.05 0.00 0.03 0.00 0.00 46.19 43.38 1kg1 s LEU 7 CO 0.04 -0.41 0.01 0.00 0.23 0.00 0.00 176.35 176.22 1kg1 n ASP 10 N 0.66 0.82 0.00 0.00 8.00 -1.26 -4.25 116.55 120.51 1kg1 n ASP 10 Ca -0.09 -0.66 0.00 0.00 0.71 0.00 0.00 54.79 54.75 1kg1 n ASP 10 Cb 0.52 0.14 0.00 0.00 -0.02 0.00 0.00 41.12 41.76 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1kg1 n GLY 11 N 1.38 2.51 2.85 0.44 0.00 -1.26 -4.80 105.19 106.32 1kg1 n GLY 11 Ca 0.10 -0.12 -0.12 0.00 0.00 0.00 0.00 46.02 45.89 1kg1 n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kg1 s ALA 12 N -1.11 -0.96 0.00 4.61 0.00 -1.26 -5.01 121.76 118.03 1kg1 s ALA 12 Ca 0.00 -0.74 0.00 0.00 0.00 0.00 0.00 51.96 51.22 1kg1 s ALA 12 Cb 0.00 -2.27 0.00 0.00 0.00 0.00 0.00 23.12 20.85 1kg1 s ALA 12 CO 0.00 -2.17 0.00 1.28 0.00 0.00 0.00 175.76 174.87 1kg1 n LEU 13 N 4.04 0.00 0.00 0.00 4.77 -1.26 -5.12 117.00 119.43 1kg1 n LEU 13 Ca 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 1kg1 n LEU 13 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 1kg1 n LEU 13 CO 0.06 0.00 0.00 1.17 -1.33 0.00 0.00 177.39 177.29 1kg1 n LYS 14 N 0.00 0.00 -1.46 3.23 0.00 -1.26 -5.07 118.16 113.60 1kg1 n LYS 14 Ca 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 58.31 57.74 1kg1 n LYS 14 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 35.03 34.94 1kg1 n LYS 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1kg1 n ALA 15 N 0.00 -1.05 -3.48 3.14 0.00 -1.26 -4.65 120.51 113.21 1kg1 n ALA 15 Ca 0.00 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.85 1kg1 n ALA 15 Cb 0.00 -1.65 0.00 0.00 0.00 0.00 0.00 19.45 17.80 1kg1 n ALA 15 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1kg1 n VAL 16 N 3.58 0.00 -3.09 0.00 3.14 -0.04 -4.95 118.33 116.97 1kg1 n VAL 16 Ca 0.28 0.00 -0.30 0.00 -2.96 0.00 0.00 64.34 61.36 1kg1 n VAL 16 Cb -0.05 0.00 -0.04 0.00 -1.06 0.00 0.00 33.84 32.69 1kg1 n VAL 16 CO 0.00 0.00 0.00 -0.94 -6.46 0.00 0.00 176.83 169.43 1kg1 s SER 17 N -0.95 6.54 0.03 6.55 1.04 -1.26 -0.64 113.70 125.00 1kg1 s SER 17 Ca 0.00 1.00 -0.02 0.00 0.48 0.00 0.00 55.95 57.41 1kg1 s SER 17 Cb 0.00 -2.26 -0.02 0.00 0.10 0.00 0.00 66.02 63.84 1kg1 s SER 17 CO 0.00 -0.28 0.01 0.00 0.98 0.00 0.00 173.24 173.95 1kg1 s ALA 18 N -2.18 0.11 -0.54 5.32 0.00 0.20 -4.77 121.76 119.89 1kg1 s ALA 18 Ca 0.49 -0.65 -0.02 0.00 0.00 0.00 0.00 51.96 51.78 1kg1 s ALA 18 Cb -0.10 0.19 0.14 0.00 0.00 0.00 0.00 23.12 23.34 1kg1 s ALA 18 CO 0.28 -0.24 0.34 0.00 0.00 0.00 0.00 175.76 176.15 1kg1 s LEU 20 N 0.25 2.53 0.00 0.00 1.02 -1.26 -4.96 118.68 116.26 1kg1 s LEU 20 Ca 0.14 -1.04 -0.02 0.00 0.02 0.00 0.00 54.13 53.24 1kg1 s LEU 20 Cb -0.22 -0.54 0.13 0.00 0.02 0.00 0.00 46.19 45.58 1kg1 s LEU 20 CO -0.03 -0.25 0.85 1.41 0.02 0.00 0.00 176.35 178.35 1kg1 n HIS 21 N -0.33 -3.13 0.24 0.29 8.25 -1.26 -1.20 115.22 118.07 1kg1 n HIS 21 Ca -0.08 -1.39 0.07 0.00 -0.26 0.00 0.00 57.72 56.05 1kg1 n HIS 21 Cb 0.61 -0.63 0.58 0.00 1.12 0.00 0.00 29.99 31.67 1kg1 n HIS 21 CO 0.00 0.00 0.00 0.93 0.64 0.00 0.00 176.34 177.91 1kg1 h GLU 22 N 0.00 0.01 0.00 -0.41 5.08 -1.99 -3.30 114.58 113.97 1kg1 h GLU 22 Ca -0.28 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 1kg1 h GLU 22 Cb 1.00 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.25 1kg1 h GLU 22 CO 0.29 0.08 0.00 -1.13 -1.00 0.00 0.00 179.01 177.24 1kg1 n SER 23 N -4.45 0.00 -3.87 1.42 3.41 -1.26 -4.90 113.62 103.96 1kg1 n SER 23 Ca -0.03 0.11 -0.35 0.00 -0.26 0.00 0.00 58.87 58.34 1kg1 n SER 23 Cb 0.15 -0.10 0.01 0.00 -0.26 0.00 0.00 64.21 64.02 1kg1 n SER 23 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 1kg1 n GLU 24 N -0.79 0.00 -4.13 4.33 4.07 -1.24 -4.99 120.64 117.89 1kg1 n GLU 24 Ca 0.00 0.00 -0.09 0.00 -0.06 0.00 0.00 57.16 57.01 1kg1 n GLU 24 Cb 0.00 -0.92 -0.10 0.00 -0.06 0.00 0.00 31.44 30.36 1kg1 n GLU 24 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 1kg1 s SER 25 N -0.92 0.30 0.24 4.31 0.01 -1.26 -4.42 113.70 111.96 1kg1 s SER 25 Ca 0.50 -1.16 0.01 0.00 1.31 0.00 0.00 55.95 56.61 1kg1 s SER 25 Cb -0.42 0.30 -0.04 0.00 0.21 0.00 0.00 66.02 66.06 1kg1 s SER 25 CO 0.63 -0.73 0.13 0.00 0.41 0.00 0.00 173.24 173.67 1kg1 s LEU 27 N -3.25 3.16 0.42 0.00 2.96 -1.26 -4.92 118.68 115.79 1kg1 s LEU 27 Ca 0.38 -0.51 -0.25 0.00 -0.22 0.00 0.00 54.13 53.53 1kg1 s LEU 27 Cb 0.07 -2.56 -0.08 0.00 0.50 0.00 0.00 46.19 44.12 1kg1 s LEU 27 CO 0.14 -2.78 1.29 0.54 -1.32 0.00 0.00 176.35 174.22 1kg1 s VAL 28 N 10.29 2.65 0.00 1.68 0.11 -1.26 -0.20 120.40 133.67 1kg1 s VAL 28 Ca 0.71 0.56 0.00 0.00 -2.93 0.00 0.00 61.98 60.33 1kg1 s VAL 28 Cb -0.08 -3.32 0.00 0.00 -1.53 0.00 0.00 36.38 31.45 1kg1 s VAL 28 CO 0.02 0.07 0.00 -0.81 -3.33 0.00 0.00 175.10 171.05 1kg1 n PRO 29 N -0.03 -0.30 -3.77 1.54 -0.04 -1.26 -4.81 135.00 126.33 1kg1 n PRO 29 Ca 0.05 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.38 1kg1 n PRO 29 Cb 0.44 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.79 1kg1 n PRO 29 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1kg1 s GLY 30 N -2.50 -0.22 -0.26 0.55 0.00 -0.78 -4.98 107.32 99.12 1kg1 s GLY 30 Ca 0.00 0.83 -0.08 0.00 0.00 0.00 0.00 44.72 45.48 1kg1 s GLY 30 CO 0.00 0.71 0.08 0.99 0.00 0.00 0.00 173.10 174.88 1kg1 s ASP 31 N 0.06 5.18 -0.34 1.64 1.11 -1.26 -1.13 116.67 121.94 1kg1 s ASP 31 Ca -0.01 -0.31 -0.13 0.00 0.18 0.00 0.00 52.55 52.29 1kg1 s ASP 31 Cb -0.02 -1.93 -0.02 0.00 1.07 0.00 0.00 42.92 42.02 1kg1 s ASP 31 CO 0.01 -0.07 0.24 0.00 1.18 0.00 0.00 175.17 176.52 1kg1 s ARG 34 N 1.69 2.35 1.01 0.00 3.52 0.21 -0.98 118.95 126.74 1kg1 s ARG 34 Ca 0.16 -1.35 0.00 0.00 -0.13 0.00 0.00 55.73 54.41 1kg1 s ARG 34 Cb -0.15 -3.24 0.00 0.00 -1.56 0.00 0.00 34.95 30.00 1kg1 s ARG 34 CO 0.09 -0.69 0.00 0.41 -0.81 0.00 0.00 175.30 174.30 1kg1 n GLY 35 N 4.61 0.24 2.36 8.12 0.00 -1.26 0.21 105.19 119.47 1kg1 n GLY 35 Ca -0.11 0.62 -0.07 0.00 0.00 0.00 0.00 46.02 46.46 1kg1 n GLY 35 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1kg1 n LYS 36 N 0.00 2.15 -4.05 1.61 2.85 -1.26 -5.07 118.16 114.39 1kg1 n LYS 36 Ca 0.00 -3.57 -0.10 0.00 -1.05 0.00 0.00 58.31 53.60 1kg1 n LYS 36 Cb 0.00 -1.67 -0.08 0.00 -0.65 0.00 0.00 35.03 32.63 1kg1 n LYS 36 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 177.40 176.23 1kg1 s SER 37 N -3.55 0.17 0.06 -5.58 0.01 0.13 -5.17 113.70 99.76 1kg1 s SER 37 Ca 0.36 -1.03 0.03 0.00 1.31 0.00 0.00 55.95 56.62 1kg1 s SER 37 Cb 0.36 0.37 -0.03 0.00 0.21 0.00 0.00 66.02 66.93 1kg1 s SER 37 CO -0.03 -0.81 -0.10 -0.60 0.41 0.00 0.00 173.24 172.11 1kg1 s ARG 38 N -4.00 0.65 -0.26 12.44 3.52 -1.26 0.64 118.95 130.68 1kg1 s ARG 38 Ca 0.20 -0.87 -0.02 0.00 -0.13 0.00 0.00 55.73 54.91 1kg1 s ARG 38 Cb 0.05 -0.46 0.12 0.00 -1.56 0.00 0.00 34.95 33.10 1kg1 s ARG 38 CO 0.01 0.09 0.26 -0.51 -0.81 0.00 0.00 175.30 174.34 1kg1 s LEU 39 N -1.76 -0.15 -0.43 -0.88 1.43 0.14 -4.94 118.68 112.09 1kg1 s LEU 39 Ca -0.06 -0.57 -0.20 0.00 -1.03 0.00 0.00 54.13 52.28 1kg1 s LEU 39 Cb -0.09 0.43 0.02 0.00 0.03 0.00 0.00 46.19 46.58 1kg1 s LEU 39 CO 0.01 -0.37 0.58 -0.89 0.23 0.00 0.00 176.35 175.90 1kg1 s THR 40 N 2.34 4.91 0.27 5.49 2.01 -1.26 -0.01 115.64 129.39 1kg1 s THR 40 Ca 0.09 -0.02 -0.10 0.00 0.31 0.00 0.00 61.69 61.97 1kg1 s THR 40 Cb -0.15 -4.15 -0.00 0.00 0.01 0.00 0.00 72.50 68.21 1kg1 s THR 40 CO -0.25 -0.53 0.46 -1.48 -0.69 0.00 0.00 174.62 172.13 1kg1 s LEU 41 N 2.59 0.51 -0.35 4.42 0.05 -0.28 -4.96 118.68 120.67 1kg1 s LEU 41 Ca 0.19 -1.09 -0.22 0.00 0.05 0.00 0.00 54.13 53.07 1kg1 s LEU 41 Cb -0.15 1.64 0.00 0.00 -2.05 0.00 0.00 46.19 45.64 1kg1 s LEU 41 CO 0.17 -1.17 0.70 0.00 -0.55 0.00 0.00 176.35 175.50 1kg1 s SER 43 N 1.77 -1.36 0.50 0.00 0.15 -1.26 -5.02 113.70 108.47 1kg1 s SER 43 Ca 0.28 -0.36 -0.03 0.00 0.70 0.00 0.00 55.95 56.54 1kg1 s SER 43 Cb -0.14 1.89 -0.01 0.00 -1.71 0.00 0.00 66.02 66.05 1kg1 s SER 43 CO 0.15 -0.24 0.76 -0.31 1.20 0.00 0.00 173.24 174.80 1kg1 s TYR 44 N 2.31 3.32 0.61 3.44 2.02 -1.26 -3.95 117.35 123.83 1kg1 s TYR 44 Ca 0.13 0.49 0.26 0.00 -0.37 0.00 0.00 57.07 57.58 1kg1 s TYR 44 Cb -0.08 -2.42 1.12 0.00 -0.40 0.00 0.00 41.96 40.19 1kg1 s TYR 44 CO -0.17 -0.46 1.54 0.78 -1.57 0.00 0.00 175.55 175.67 1kg1 h GLY 45 N 0.20 0.00 0.00 0.71 0.00 0.92 -3.41 103.07 101.49 1kg1 h GLY 45 Ca -0.46 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.87 1kg1 h GLY 45 CO 0.60 0.00 0.00 1.18 0.00 0.00 0.00 176.54 178.32 1kg1 n GLU 46 N -3.35 -1.56 0.00 4.80 -0.58 -1.26 -4.68 120.64 114.00 1kg1 n GLU 46 Ca 0.15 0.39 0.00 0.00 -0.42 0.00 0.00 57.16 57.28 1kg1 n GLU 46 Cb 1.12 -4.68 0.00 0.00 -0.57 0.00 0.00 31.44 27.31 1kg1 n GLU 46 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1kg1 n GLY 47 N 0.22 2.61 2.71 0.62 0.00 -1.26 -5.06 105.19 105.03 1kg1 n GLY 47 Ca 0.00 -0.37 -0.06 0.00 0.00 0.00 0.00 46.02 45.58 1kg1 n GLY 47 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kg1 n GLY 48 N 0.18 1.58 2.49 -0.02 0.00 -1.26 -4.91 105.19 103.25 1kg1 n GLY 48 Ca 0.00 -1.08 -0.12 0.00 0.00 0.00 0.00 46.02 44.82 1kg1 n GLY 48 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1kg1 n ASN 49 N -0.30 0.03 0.00 1.61 4.13 -1.26 -5.09 115.26 114.39 1kg1 n ASN 49 Ca 0.06 -2.99 0.00 0.00 1.68 0.00 0.00 54.58 53.34 1kg1 n ASN 49 Cb 0.82 0.11 0.00 0.00 -1.54 0.00 0.00 39.78 39.17 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1kg1 n GLY 50 N 0.08 1.28 3.62 7.41 0.00 -1.26 -4.27 105.19 112.04 1kg1 n GLY 50 Ca 0.13 0.63 -0.28 0.00 0.00 0.00 0.00 46.02 46.51 1kg1 n GLY 50 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1kg1 s PHE 51 N 0.00 2.77 -0.16 1.61 2.19 -1.26 0.13 117.98 123.26 1kg1 s PHE 51 Ca 0.00 -0.15 -0.07 0.00 0.33 0.00 0.00 56.93 57.03 1kg1 s PHE 51 Cb 0.00 -1.39 0.07 0.00 -1.31 0.00 0.00 43.02 40.39 1kg1 s PHE 51 CO 0.00 0.48 0.37 -1.14 1.83 0.00 0.00 175.22 176.76 1kg1 s GLN 52 N -2.63 0.31 0.51 10.12 -0.44 -1.25 -4.56 119.66 121.72 1kg1 s GLN 52 Ca 0.25 0.83 -0.17 0.00 -2.50 0.00 0.00 55.36 53.77 1kg1 s GLN 52 Cb -0.10 0.08 -0.08 0.00 -1.64 0.00 0.00 33.01 31.27 1kg1 s GLN 52 CO 0.16 -0.21 0.99 0.00 0.50 0.00 0.00 175.29 176.73 1kg1 s PRO 54 N -3.96 0.09 0.25 0.00 0.04 -1.26 -4.88 135.00 125.28 1kg1 s PRO 54 Ca 0.60 -0.10 -0.30 0.00 0.04 0.00 0.00 61.00 61.23 1kg1 s PRO 54 Cb -0.11 -1.75 -0.11 0.00 0.04 0.00 0.00 34.50 32.57 1kg1 s PRO 54 CO 0.30 -2.83 1.55 0.99 0.04 0.00 0.00 177.00 177.04 1kg1 s THR 55 N -3.41 2.35 0.00 1.26 2.01 -1.26 -1.28 115.64 115.31 1kg1 s THR 55 Ca 0.70 0.28 0.00 0.00 0.31 0.00 0.00 61.69 62.98 1kg1 s THR 55 Cb -0.09 -3.18 0.00 0.00 0.01 0.00 0.00 72.50 69.24 1kg1 s THR 55 CO 0.54 0.04 0.00 0.61 -0.69 0.00 0.00 174.62 175.12 1kg1 n GLY 56 N 2.52 1.54 3.48 4.40 0.00 -1.26 -5.01 105.19 110.86 1kg1 n GLY 56 Ca 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 1kg1 n GLY 56 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1kg1 s TYR 57 N -3.16 2.53 -0.10 1.61 2.02 -0.40 -4.49 117.35 115.36 1kg1 s TYR 57 Ca 0.00 -0.27 -0.04 0.00 -0.37 0.00 0.00 57.07 56.39 1kg1 s TYR 57 Cb 0.00 -1.35 0.05 0.00 -0.40 0.00 0.00 41.96 40.26 1kg1 s TYR 57 CO 0.00 0.38 0.21 -0.98 -1.57 0.00 0.00 175.55 173.59 1kg1 s ARG 58 N -2.10 0.13 -0.12 -0.62 1.70 -0.15 -4.47 118.95 113.32 1kg1 s ARG 58 Ca 0.18 0.56 -0.37 0.00 -0.47 0.00 0.00 55.73 55.63 1kg1 s ARG 58 Cb -0.11 -0.14 -0.18 0.00 -0.57 0.00 0.00 34.95 33.96 1kg1 s ARG 58 CO 0.10 -0.22 1.07 0.00 -1.08 0.00 0.00 175.30 175.16 1kg1 n GLN 59 N 4.74 0.00 0.00 3.89 -0.00 -1.26 0.12 117.38 124.87 1kg1 n GLN 59 Ca -0.16 0.00 0.16 0.00 -0.00 0.00 0.00 57.00 56.99 1kg1 n GLN 59 Cb 0.51 -1.32 0.94 0.00 -0.00 0.00 0.00 30.24 30.37 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06