#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 0.98 0.99 -1.24 0.52 -1.26 -5.13 118.95 113.81 1kg1 s ARG 2 Ca 0.00 -1.41 -0.17 0.00 -0.52 0.00 0.00 55.73 53.63 1kg1 s ARG 2 Cb 0.00 -0.46 -0.09 0.00 0.52 0.00 0.00 34.95 34.91 1kg1 s ARG 2 CO 0.00 0.04 -0.52 0.00 0.02 0.00 0.00 175.30 174.84 1kg1 n ARG 4 N 1.18 3.44 -1.62 0.00 3.00 -0.83 -4.95 116.66 116.88 1kg1 n ARG 4 Ca 0.00 -4.47 -0.55 0.00 -0.01 0.00 0.00 57.85 52.82 1kg1 n ARG 4 Cb 0.58 -2.53 -0.07 0.00 0.00 0.00 0.00 32.46 30.44 1kg1 n ARG 4 CO 0.00 0.00 0.00 2.48 0.00 0.00 0.00 177.63 180.11 1kg1 n TYR 5 N 2.54 1.92 -4.39 -1.55 0.18 -1.26 -4.28 117.16 110.32 1kg1 n TYR 5 Ca 0.24 0.43 -0.20 0.00 1.88 0.00 0.00 57.90 60.25 1kg1 n TYR 5 Cb 0.38 -2.49 -0.10 0.00 -0.38 0.00 0.00 39.34 36.75 1kg1 n TYR 5 CO 0.00 0.00 0.00 0.99 -2.08 0.00 0.00 176.86 175.77 1kg1 s THR 6 N 4.71 1.51 -0.37 -3.48 2.01 0.15 -4.90 115.64 115.27 1kg1 s THR 6 Ca 1.02 -2.11 -0.22 0.00 0.31 0.00 0.00 61.69 60.69 1kg1 s THR 6 Cb -1.01 -2.37 0.01 0.00 0.01 0.00 0.00 72.50 69.14 1kg1 s THR 6 CO 0.60 -0.35 0.70 -0.76 -0.69 0.00 0.00 174.62 174.13 1kg1 s LEU 7 N -3.39 4.22 0.34 4.42 1.02 -1.26 0.28 118.68 124.31 1kg1 s LEU 7 Ca 0.28 0.19 0.07 0.00 0.02 0.00 0.00 54.13 54.69 1kg1 s LEU 7 Cb 0.04 -2.89 -0.07 0.00 0.02 0.00 0.00 46.19 43.29 1kg1 s LEU 7 CO 0.10 -0.67 -0.02 0.00 0.02 0.00 0.00 176.35 175.78 1kg1 h ASP 10 N 3.51 0.00 0.00 0.00 1.82 -1.86 -3.40 116.42 116.49 1kg1 h ASP 10 Ca -0.47 -0.22 0.00 0.00 -0.39 0.00 0.00 57.03 55.95 1kg1 h ASP 10 Cb 1.17 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.18 1kg1 h ASP 10 CO 0.71 0.11 0.00 0.61 -1.61 0.00 0.00 179.24 179.06 1kg1 n GLY 11 N 1.33 2.88 2.52 -0.78 0.00 -1.26 -4.76 105.19 105.13 1kg1 n GLY 11 Ca 0.03 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.90 1kg1 n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kg1 n ALA 12 N -0.28 0.34 0.00 4.61 0.00 -1.26 -5.01 120.51 118.91 1kg1 n ALA 12 Ca 0.00 -2.22 0.00 0.00 0.00 0.00 0.00 53.44 51.22 1kg1 n ALA 12 Cb 0.00 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.34 1kg1 n ALA 12 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1kg1 n LEU 13 N 1.92 0.00 0.00 0.00 7.94 -1.26 -5.14 117.00 120.46 1kg1 n LEU 13 Ca 0.17 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.07 1kg1 n LEU 13 Cb 0.57 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.52 1kg1 n LEU 13 CO 0.08 0.00 0.00 1.17 -1.11 0.00 0.00 177.39 177.53 1kg1 n LYS 14 N 0.00 0.00 -1.46 1.96 3.00 -1.26 -5.05 118.16 115.36 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 -0.08 0.00 0.00 0.00 0.00 35.03 34.95 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 -0.04 -3.48 -3.29 3.14 0.00 -1.26 -4.53 120.51 111.05 1kg1 n ALA 15 Ca 0.00 0.58 -0.05 0.00 0.00 0.00 0.00 53.44 53.97 1kg1 n ALA 15 Cb 0.00 -1.71 -0.01 0.00 0.00 0.00 0.00 19.45 17.73 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 1.53 0.00 -3.47 0.00 3.14 0.24 -4.98 118.33 114.79 1kg1 n VAL 16 Ca 0.20 -0.55 -0.34 0.00 -2.96 0.00 0.00 64.34 60.69 1kg1 n VAL 16 Cb 0.07 0.29 -0.05 0.00 -1.06 0.00 0.00 33.84 33.09 1kg1 n VAL 16 CO 0.00 0.00 0.00 -0.44 -6.46 0.00 0.00 176.83 169.93 1kg1 s SER 17 N -1.57 6.68 0.01 6.55 0.01 -1.26 -0.20 113.70 123.92 1kg1 s SER 17 Ca 0.09 0.90 -0.01 0.00 1.31 0.00 0.00 55.95 58.23 1kg1 s SER 17 Cb 0.00 -2.22 -0.01 0.00 0.21 0.00 0.00 66.02 64.00 1kg1 s SER 17 CO 0.06 0.08 0.01 0.00 0.41 0.00 0.00 173.24 173.80 1kg1 s ALA 18 N -1.55 0.01 -0.82 1.44 0.00 0.14 -4.83 121.76 116.14 1kg1 s ALA 18 Ca 0.39 -0.37 -0.13 0.00 0.00 0.00 0.00 51.96 51.86 1kg1 s ALA 18 Cb -0.13 0.10 0.22 0.00 0.00 0.00 0.00 23.12 23.30 1kg1 s ALA 18 CO 0.20 -0.14 0.75 0.00 0.00 0.00 0.00 175.76 176.58 1kg1 s LEU 20 N 0.05 2.42 0.68 0.00 1.02 -1.26 -4.95 118.68 116.64 1kg1 s LEU 20 Ca 0.19 -0.85 -0.00 0.00 0.02 0.00 0.00 54.13 53.48 1kg1 s LEU 20 Cb -0.11 -1.11 0.10 0.00 0.02 0.00 0.00 46.19 45.10 1kg1 s LEU 20 CO -0.08 0.10 0.94 -1.00 0.02 0.00 0.00 176.35 176.32 1kg1 s HIS 21 N -1.68 1.96 0.38 0.29 3.76 -1.26 -1.96 115.29 116.78 1kg1 s HIS 21 Ca 0.19 -0.18 0.11 0.00 -0.15 0.00 0.00 55.06 55.03 1kg1 s HIS 21 Cb -0.08 -2.94 0.75 0.00 1.11 0.00 0.00 32.58 31.43 1kg1 s HIS 21 CO 0.09 -1.49 1.87 0.93 -0.85 0.00 0.00 174.74 175.29 1kg1 h GLU 22 N -0.38 0.14 0.00 1.40 3.07 -1.99 -0.58 114.58 116.25 1kg1 h GLU 22 Ca -0.38 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.44 1kg1 h GLU 22 Cb 1.28 -0.01 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 1kg1 h GLU 22 CO 0.44 0.38 0.00 0.43 -1.40 0.00 0.00 179.01 178.86 1kg1 n SER 23 N -4.20 0.00 -4.32 1.42 7.64 -1.26 -4.76 113.62 108.14 1kg1 n SER 23 Ca -0.01 -1.24 -0.22 0.00 1.01 0.00 0.00 58.87 58.41 1kg1 n SER 23 Cb 0.33 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.42 1kg1 n SER 23 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 1kg1 s GLU 24 N -2.00 1.23 -0.14 1.43 2.56 -0.23 -5.15 118.70 116.40 1kg1 s GLU 24 Ca 0.33 -1.35 -0.12 0.00 0.00 0.00 0.00 54.97 53.83 1kg1 s GLU 24 Cb 0.15 -1.30 0.04 0.00 2.00 0.00 0.00 34.13 35.02 1kg1 s GLU 24 CO 0.25 0.27 0.36 -1.54 -0.56 0.00 0.00 175.26 174.05 1kg1 s SER 25 N -2.52 -0.39 0.38 -1.70 1.04 -1.26 -4.56 113.70 104.69 1kg1 s SER 25 Ca 0.14 0.74 0.08 0.00 0.48 0.00 0.00 55.95 57.39 1kg1 s SER 25 Cb -0.06 0.73 -0.07 0.00 0.10 0.00 0.00 66.02 66.72 1kg1 s SER 25 CO 0.06 -0.14 0.00 0.00 0.98 0.00 0.00 173.24 174.14 1kg1 s LEU 27 N -3.71 2.86 0.33 0.00 2.96 -1.26 -4.87 118.68 114.98 1kg1 s LEU 27 Ca 0.35 0.01 -0.28 0.00 -0.22 0.00 0.00 54.13 53.99 1kg1 s LEU 27 Cb 0.06 -2.55 -0.09 0.00 0.50 0.00 0.00 46.19 44.10 1kg1 s LEU 27 CO 0.18 -3.88 1.13 0.54 -1.32 0.00 0.00 176.35 173.00 1kg1 s VAL 28 N 14.75 3.38 0.13 1.68 0.11 -1.26 -0.02 120.40 139.17 1kg1 s VAL 28 Ca 0.92 1.28 -0.02 0.00 -2.93 0.00 0.00 61.98 61.22 1kg1 s VAL 28 Cb -0.13 -3.77 0.03 0.00 -1.53 0.00 0.00 36.38 30.98 1kg1 s VAL 28 CO 0.08 0.22 0.14 -0.81 -3.33 0.00 0.00 175.10 171.40 1kg1 n PRO 29 N 0.70 -0.69 -3.76 1.54 -0.04 -1.26 -4.86 135.00 126.63 1kg1 n PRO 29 Ca 0.01 -0.22 -0.13 0.00 -0.04 0.00 0.00 63.50 63.13 1kg1 n PRO 29 Cb 0.46 -0.17 -0.11 0.00 -0.04 0.00 0.00 33.50 33.63 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 -3.04 -0.24 -0.44 0.55 0.00 -0.77 -4.99 107.32 98.40 1kg1 s GLY 30 Ca 0.08 0.94 -0.17 0.00 0.00 0.00 0.00 44.72 45.57 1kg1 s GLY 30 CO 0.06 0.85 0.45 0.99 0.00 0.00 0.00 173.10 175.45 1kg1 s ASP 31 N 0.30 6.19 -0.26 1.64 1.11 -1.26 -1.54 116.67 122.85 1kg1 s ASP 31 Ca -0.01 -0.82 -0.20 0.00 0.18 0.00 0.00 52.55 51.70 1kg1 s ASP 31 Cb -0.03 -2.22 -0.02 0.00 1.07 0.00 0.00 42.92 41.72 1kg1 s ASP 31 CO -0.01 -0.63 0.60 0.00 1.18 0.00 0.00 175.17 176.31 1kg1 s ARG 34 N -1.07 0.30 1.59 0.00 6.06 0.50 -0.29 118.95 126.04 1kg1 s ARG 34 Ca 0.14 0.93 0.00 0.00 -2.50 0.00 0.00 55.73 54.31 1kg1 s ARG 34 Cb -0.11 0.20 0.00 0.00 0.06 0.00 0.00 34.95 35.10 1kg1 s ARG 34 CO 0.04 -0.24 0.00 0.41 -2.50 0.00 0.00 175.30 173.01 1kg1 n GLY 35 N 5.17 0.48 1.19 8.12 0.00 -1.26 -0.43 105.19 118.46 1kg1 n GLY 35 Ca -0.11 0.63 0.01 0.00 0.00 0.00 0.00 46.02 46.55 1kg1 n GLY 35 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1kg1 n LYS 36 N 0.00 0.00 -3.77 1.61 5.02 -1.26 -5.06 118.16 114.70 1kg1 n LYS 36 Ca 0.00 -1.54 -0.23 0.00 -2.02 0.00 0.00 58.31 54.53 1kg1 n LYS 36 Cb 0.00 0.02 -0.18 0.00 -0.02 0.00 0.00 35.03 34.85 1kg1 n LYS 36 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1kg1 s SER 37 N -1.54 1.53 0.07 4.39 0.01 0.42 -5.14 113.70 113.44 1kg1 s SER 37 Ca 0.20 -0.07 0.09 0.00 1.31 0.00 0.00 55.95 57.48 1kg1 s SER 37 Cb 0.23 -0.41 -0.03 0.00 0.21 0.00 0.00 66.02 66.02 1kg1 s SER 37 CO -0.10 -0.19 -0.23 0.00 0.41 0.00 0.00 173.24 173.12 1kg1 s ARG 38 N 1.96 1.42 -0.01 12.44 1.70 -1.26 -0.37 118.95 134.82 1kg1 s ARG 38 Ca 0.05 -1.10 -0.16 0.00 -0.47 0.00 0.00 55.73 54.05 1kg1 s ARG 38 Cb -0.12 -1.64 0.03 0.00 -0.57 0.00 0.00 34.95 32.64 1kg1 s ARG 38 CO -0.05 0.41 0.34 -1.17 -1.08 0.00 0.00 175.30 173.75 1kg1 s LEU 39 N -1.50 0.71 -0.22 -1.89 0.20 -0.44 -4.98 118.68 110.56 1kg1 s LEU 39 Ca 0.09 0.10 -0.03 0.00 0.69 0.00 0.00 54.13 54.98 1kg1 s LEU 39 Cb -0.10 1.41 0.00 0.00 -0.43 0.00 0.00 46.19 47.07 1kg1 s LEU 39 CO 0.03 -0.49 -0.07 0.28 -0.29 0.00 0.00 176.35 175.81 1kg1 s THR 40 N -1.52 3.10 0.25 3.68 -1.32 -1.26 0.56 115.64 119.13 1kg1 s THR 40 Ca -0.12 -0.67 -0.11 0.00 -1.21 0.00 0.00 61.69 59.58 1kg1 s THR 40 Cb -0.04 -2.44 -0.01 0.00 -1.51 0.00 0.00 72.50 68.51 1kg1 s THR 40 CO 0.03 0.38 0.45 -1.48 -2.21 0.00 0.00 174.62 171.79 1kg1 s LEU 41 N 1.42 0.46 -0.26 9.08 0.05 -0.59 -4.93 118.68 123.92 1kg1 s LEU 41 Ca 0.04 -1.03 -0.20 0.00 0.05 0.00 0.00 54.13 52.99 1kg1 s LEU 41 Cb -0.15 1.61 -0.02 0.00 -2.05 0.00 0.00 46.19 45.58 1kg1 s LEU 41 CO -0.05 -1.13 0.61 0.00 -0.55 0.00 0.00 176.35 175.23 1kg1 s SER 43 N 1.49 0.71 0.50 0.00 0.15 -1.26 -5.03 113.70 110.27 1kg1 s SER 43 Ca 0.25 -1.67 -0.03 0.00 0.70 0.00 0.00 55.95 55.20 1kg1 s SER 43 Cb -0.15 0.71 -0.00 0.00 -1.71 0.00 0.00 66.02 64.86 1kg1 s SER 43 CO 0.09 -0.22 0.77 -0.31 1.20 0.00 0.00 173.24 174.77 1kg1 s TYR 44 N 1.28 3.29 0.00 3.44 2.02 -1.26 0.19 117.35 126.30 1kg1 s TYR 44 Ca 0.19 0.47 0.00 0.00 -0.37 0.00 0.00 57.07 57.37 1kg1 s TYR 44 Cb -0.11 -2.46 0.00 0.00 -0.40 0.00 0.00 41.96 38.98 1kg1 s TYR 44 CO -0.04 -0.51 0.00 0.41 -1.57 0.00 0.00 175.55 173.83 1kg1 n GLY 45 N -2.29 5.37 3.07 0.71 0.00 -0.49 -4.60 105.19 106.97 1kg1 n GLY 45 Ca 0.02 -1.95 -0.21 0.00 0.00 0.00 0.00 46.02 43.88 1kg1 n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1kg1 s GLU 46 N -0.72 1.03 -1.76 1.61 8.01 -1.26 -4.79 118.70 120.81 1kg1 s GLU 46 Ca 0.00 -0.43 -0.17 0.00 0.01 0.00 0.00 54.97 54.38 1kg1 s GLU 46 Cb 0.00 -0.99 0.16 0.00 -4.31 0.00 0.00 34.13 29.00 1kg1 s GLU 46 CO 0.00 0.24 0.51 0.41 0.01 0.00 0.00 175.26 176.44 1kg1 n GLY 47 N 2.86 -0.35 0.00 -1.39 0.00 -1.26 -4.80 105.19 100.26 1kg1 n GLY 47 Ca -0.15 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 -1.48 2.16 2.79 -0.02 0.00 -1.26 -5.11 105.19 102.28 1kg1 n GLY 48 Ca 0.00 -0.21 -0.14 0.00 0.00 0.00 0.00 46.02 45.67 1kg1 n GLY 48 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1kg1 s ASN 49 N 1.00 0.49 0.00 1.61 3.84 -1.26 -5.09 114.94 115.53 1kg1 s ASN 49 Ca 0.00 -1.65 0.00 0.00 0.21 0.00 0.00 52.86 51.42 1kg1 s ASN 49 Cb 0.00 0.82 0.00 0.00 -0.55 0.00 0.00 41.25 41.52 1kg1 s ASN 49 CO 0.00 -0.21 0.00 0.61 -2.79 0.00 0.00 177.10 174.71 1kg1 n GLY 50 N 3.97 1.59 3.64 1.21 0.00 -1.26 -4.42 105.19 109.92 1kg1 n GLY 50 Ca 0.14 0.50 -0.36 0.00 0.00 0.00 0.00 46.02 46.30 1kg1 n GLY 50 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1kg1 n PHE 51 N 0.28 0.95 -3.58 1.61 7.35 -1.26 -1.39 117.46 121.42 1kg1 n PHE 51 Ca 0.00 0.41 -0.12 0.00 -0.76 0.00 0.00 57.45 56.98 1kg1 n PHE 51 Cb 0.00 -2.13 -0.11 0.00 0.35 0.00 0.00 39.48 37.59 1kg1 n PHE 51 CO 0.00 0.00 0.00 -1.14 -0.76 0.00 0.00 176.76 174.86 1kg1 s GLN 52 N -3.24 0.23 0.15 -4.13 2.00 0.49 -4.64 119.66 110.53 1kg1 s GLN 52 Ca 0.76 0.70 -0.30 0.00 -2.00 0.00 0.00 55.36 54.52 1kg1 s GLN 52 Cb -0.37 -0.20 -0.07 0.00 0.80 0.00 0.00 33.01 33.18 1kg1 s GLN 52 CO 0.47 -0.40 1.02 0.00 -0.50 0.00 0.00 175.29 175.88 1kg1 s PRO 54 N -0.25 0.61 0.14 0.00 0.04 -1.26 -4.88 135.00 129.41 1kg1 s PRO 54 Ca 0.47 0.08 -0.31 0.00 0.04 0.00 0.00 61.00 61.28 1kg1 s PRO 54 Cb -0.26 -1.80 -0.10 0.00 0.04 0.00 0.00 34.50 32.38 1kg1 s PRO 54 CO 0.32 -2.51 1.74 -0.08 0.04 0.00 0.00 177.00 176.51 1kg1 s THR 55 N -3.36 2.48 0.00 1.26 -1.32 -1.26 -1.44 115.64 112.00 1kg1 s THR 55 Ca 0.67 0.15 0.00 0.00 -1.21 0.00 0.00 61.69 61.30 1kg1 s THR 55 Cb -0.12 -3.10 0.00 0.00 -1.51 0.00 0.00 72.50 67.78 1kg1 s THR 55 CO 0.54 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.56 1kg1 n GLY 56 N 4.07 0.45 3.43 6.08 0.00 -1.26 -5.07 105.19 112.89 1kg1 n GLY 56 Ca 0.16 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.00 2.15 -0.28 1.61 2.02 -0.52 -4.73 117.35 115.60 1kg1 s TYR 57 Ca 0.00 -0.39 -0.04 0.00 -0.37 0.00 0.00 57.07 56.27 1kg1 s TYR 57 Cb 0.00 -0.97 0.10 0.00 -0.40 0.00 0.00 41.96 40.69 1kg1 s TYR 57 CO 0.00 0.59 0.14 1.03 -1.57 0.00 0.00 175.55 175.74 1kg1 s ARG 58 N -3.37 0.19 -0.14 -0.62 0.52 0.60 -4.72 118.95 111.40 1kg1 s ARG 58 Ca 0.26 -0.46 -0.37 0.00 -0.52 0.00 0.00 55.73 54.64 1kg1 s ARG 58 Cb -0.05 -1.19 -0.18 0.00 0.52 0.00 0.00 34.95 34.06 1kg1 s ARG 58 CO 0.12 -0.99 1.09 0.00 0.02 0.00 0.00 175.30 175.55 1kg1 n GLN 59 N 5.26 0.00 0.00 3.54 10.64 -1.26 -1.38 117.38 134.18 1kg1 n GLN 59 Ca -0.06 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.27 1kg1 n GLN 59 Cb 0.43 -1.32 0.92 0.00 -0.86 0.00 0.00 30.24 29.41 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23