#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kg1 n ARG 2 N 0.00 0.00 -4.21 -1.24 1.85 -1.26 -5.00 116.66 106.81 1kg1 n ARG 2 Ca 0.00 0.00 -0.12 0.00 -1.00 0.00 0.00 57.85 56.73 1kg1 n ARG 2 Cb 0.00 -0.97 -0.10 0.00 -1.05 0.00 0.00 32.46 30.34 1kg1 n ARG 2 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1kg1 s ARG 4 N -3.87 2.32 -0.51 0.00 0.52 -1.04 -4.98 118.95 111.39 1kg1 s ARG 4 Ca 0.18 -2.13 -0.35 0.00 -0.52 0.00 0.00 55.73 52.91 1kg1 s ARG 4 Cb 0.06 -3.70 -0.14 0.00 0.52 0.00 0.00 34.95 31.68 1kg1 s ARG 4 CO -0.00 -1.13 2.29 0.66 0.02 0.00 0.00 175.30 177.14 1kg1 n TYR 5 N 4.15 1.31 -3.94 -0.53 4.01 -1.26 -4.20 117.16 116.70 1kg1 n TYR 5 Ca 0.02 0.38 -0.22 0.00 -0.16 0.00 0.00 57.90 57.92 1kg1 n TYR 5 Cb 0.40 -2.47 -0.05 0.00 -0.31 0.00 0.00 39.34 36.91 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 7.89 3.33 -0.45 -0.72 2.01 -0.15 -4.87 115.64 122.67 1kg1 s THR 6 Ca 1.15 -1.51 -0.18 0.00 0.31 0.00 0.00 61.69 61.46 1kg1 s THR 6 Cb -0.99 -3.10 0.04 0.00 0.01 0.00 0.00 72.50 68.47 1kg1 s THR 6 CO 0.50 -0.18 0.49 -0.76 -0.69 0.00 0.00 174.62 173.98 1kg1 s LEU 7 N -3.93 5.01 0.19 4.42 1.43 -1.26 0.45 118.68 124.99 1kg1 s LEU 7 Ca 0.39 -0.84 0.07 0.00 -1.03 0.00 0.00 54.13 52.73 1kg1 s LEU 7 Cb -0.04 -2.38 -0.04 0.00 0.03 0.00 0.00 46.19 43.75 1kg1 s LEU 7 CO 0.25 -0.69 0.06 0.00 0.23 0.00 0.00 176.35 176.20 1kg1 n ASP 10 N -1.32 2.69 0.00 0.00 5.75 -0.78 -4.59 116.55 118.30 1kg1 n ASP 10 Ca -0.08 -2.24 0.00 0.00 -0.01 0.00 0.00 54.79 52.47 1kg1 n ASP 10 Cb 0.56 -0.42 0.00 0.00 -1.03 0.00 0.00 41.12 40.23 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1kg1 n GLY 11 N 0.70 2.76 0.00 6.12 0.00 -1.26 -4.89 105.19 108.62 1kg1 n GLY 11 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.38 0.00 0.04 4.61 0.00 -1.26 -5.02 120.51 118.51 1kg1 n ALA 12 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1kg1 n ALA 12 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 1kg1 n ALA 12 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 1kg1 h LEU 13 N 0.00 0.00-10.20 0.00 -0.00 -1.91 -3.42 115.31 99.78 1kg1 h LEU 13 Ca 0.00 0.00 -0.53 0.00 -0.00 0.00 0.00 57.88 57.35 1kg1 h LEU 13 Cb 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 40.66 40.81 1kg1 h LEU 13 CO 0.00 0.56 0.36 -0.54 -0.00 0.00 0.00 178.44 178.82 1kg1 s LYS 14 N -2.94 2.06 -0.29 0.17 1.02 -1.26 -4.80 119.74 113.72 1kg1 s LYS 14 Ca -0.02 1.66 -0.18 0.00 0.02 0.00 0.00 55.97 57.45 1kg1 s LYS 14 Cb 0.09 -1.84 0.13 0.00 -0.52 0.00 0.00 37.83 35.69 1kg1 s LYS 14 CO 0.81 -1.87 0.94 0.00 -0.92 0.00 0.00 175.35 174.30 1kg1 s ALA 15 N -2.17 -2.16 0.15 5.17 0.00 -1.26 -1.87 121.76 119.63 1kg1 s ALA 15 Ca 0.72 2.18 -0.01 0.00 0.00 0.00 0.00 51.96 54.85 1kg1 s ALA 15 Cb -0.27 -1.61 0.00 0.00 0.00 0.00 0.00 23.12 21.24 1kg1 s ALA 15 CO 0.47 -0.33 0.22 1.55 0.00 0.00 0.00 175.76 177.66 1kg1 n VAL 16 N 3.54 0.00 -3.92 0.00 3.14 -0.33 -4.98 118.33 115.77 1kg1 n VAL 16 Ca -0.18 -0.77 -0.36 0.00 -2.96 0.00 0.00 64.34 60.08 1kg1 n VAL 16 Cb 0.57 0.48 -0.08 0.00 -1.06 0.00 0.00 33.84 33.75 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 -1.94 6.03 0.24 6.55 0.01 -1.26 0.08 113.70 123.40 1kg1 s SER 17 Ca 0.13 0.27 0.10 0.00 1.31 0.00 0.00 55.95 57.76 1kg1 s SER 17 Cb -0.00 -1.98 -0.05 0.00 0.21 0.00 0.00 66.02 64.20 1kg1 s SER 17 CO 0.09 0.29 -0.18 0.00 0.41 0.00 0.00 173.24 173.84 1kg1 s ALA 18 N -0.29 2.40 -1.00 1.44 0.00 0.17 -4.90 121.76 119.59 1kg1 s ALA 18 Ca 0.10 -1.74 -0.15 0.00 0.00 0.00 0.00 51.96 50.17 1kg1 s ALA 18 Cb -0.12 -0.20 0.19 0.00 0.00 0.00 0.00 23.12 22.99 1kg1 s ALA 18 CO 0.01 0.21 1.10 0.00 0.00 0.00 0.00 175.76 177.08 1kg1 s LEU 20 N 1.11 2.88 0.56 0.00 0.20 -1.26 -4.94 118.68 117.23 1kg1 s LEU 20 Ca 0.31 -0.73 0.08 0.00 0.69 0.00 0.00 54.13 54.47 1kg1 s LEU 20 Cb -0.07 -1.49 0.07 0.00 -0.43 0.00 0.00 46.19 44.27 1kg1 s LEU 20 CO -0.07 0.06 0.64 -1.00 -0.29 0.00 0.00 176.35 175.70 1kg1 s HIS 21 N -2.05 1.49 0.29 5.38 3.76 -1.26 -2.51 115.29 120.39 1kg1 s HIS 21 Ca 0.27 -0.77 0.16 0.00 -0.15 0.00 0.00 55.06 54.58 1kg1 s HIS 21 Cb -0.07 -2.09 0.74 0.00 1.11 0.00 0.00 32.58 32.27 1kg1 s HIS 21 CO 0.16 -0.89 1.79 1.49 -0.85 0.00 0.00 174.74 176.43 1kg1 h GLU 22 N 0.40 0.00 0.00 1.40 4.57 -1.95 -1.72 114.58 117.27 1kg1 h GLU 22 Ca -0.32 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.86 1kg1 h GLU 22 Cb 1.29 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.88 1kg1 h GLU 22 CO 0.47 0.38 0.00 0.43 -1.18 0.00 0.00 179.01 179.11 1kg1 n SER 23 N -3.78 0.00 -4.33 1.04 7.64 -1.26 -4.76 113.62 108.17 1kg1 n SER 23 Ca -0.01 -1.15 -0.21 0.00 1.01 0.00 0.00 58.87 58.51 1kg1 n SER 23 Cb 0.46 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.54 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 1.26 -0.09 1.43 2.56 -0.65 -5.14 118.70 116.07 1kg1 s GLU 24 Ca 0.36 -1.41 -0.04 0.00 0.00 0.00 0.00 54.97 53.88 1kg1 s GLU 24 Cb 0.16 -1.28 0.05 0.00 2.00 0.00 0.00 34.13 35.06 1kg1 s GLU 24 CO 0.28 0.25 0.19 0.45 -0.56 0.00 0.00 175.26 175.87 1kg1 s SER 25 N -2.72 0.22 0.54 -1.70 0.15 -1.26 -4.63 113.70 104.29 1kg1 s SER 25 Ca 0.16 0.41 0.06 0.00 0.70 0.00 0.00 55.95 57.28 1kg1 s SER 25 Cb -0.05 0.36 0.04 0.00 -1.71 0.00 0.00 66.02 64.66 1kg1 s SER 25 CO 0.06 -0.20 0.43 0.00 1.20 0.00 0.00 173.24 174.74 1kg1 s LEU 27 N -4.30 3.29 0.43 0.00 2.96 -1.26 -4.94 118.68 114.86 1kg1 s LEU 27 Ca 0.36 -1.87 -0.25 0.00 -0.22 0.00 0.00 54.13 52.15 1kg1 s LEU 27 Cb -0.02 -2.59 -0.08 0.00 0.50 0.00 0.00 46.19 44.00 1kg1 s LEU 27 CO 0.23 -2.49 1.23 -0.69 -1.32 0.00 0.00 176.35 173.31 1kg1 s VAL 28 N 8.91 2.87 0.00 1.68 1.01 -1.26 0.26 120.40 133.87 1kg1 s VAL 28 Ca 0.64 0.72 0.00 0.00 0.00 0.00 0.00 61.98 63.34 1kg1 s VAL 28 Cb 0.01 -3.40 0.00 0.00 0.00 0.00 0.00 36.38 32.98 1kg1 s VAL 28 CO 0.11 0.06 0.00 -0.81 0.00 0.00 0.00 175.10 174.46 1kg1 n PRO 29 N -0.12 -0.25 -3.78 2.72 -0.04 -1.26 -4.84 135.00 127.44 1kg1 n PRO 29 Ca 0.05 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.39 1kg1 n PRO 29 Cb 0.46 0.00 -0.08 0.00 -0.04 0.00 0.00 33.50 33.83 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 -2.45 -0.09 -0.22 0.55 0.00 -0.84 -5.00 107.32 99.27 1kg1 s GLY 30 Ca 0.00 0.09 -0.07 0.00 0.00 0.00 0.00 44.72 44.74 1kg1 s GLY 30 CO 0.00 -0.11 0.05 0.99 0.00 0.00 0.00 173.10 174.03 1kg1 s ASP 31 N -1.67 5.25 -0.32 1.64 1.11 -1.26 -1.35 116.67 120.08 1kg1 s ASP 31 Ca -0.10 -0.11 -0.11 0.00 0.18 0.00 0.00 52.55 52.41 1kg1 s ASP 31 Cb -0.04 -1.92 -0.02 0.00 1.07 0.00 0.00 42.92 42.02 1kg1 s ASP 31 CO 0.01 0.06 0.20 0.00 1.18 0.00 0.00 175.17 176.61 1kg1 s ARG 34 N 1.57 2.00 0.84 0.00 3.52 0.11 -0.79 118.95 126.21 1kg1 s ARG 34 Ca 0.19 -2.68 0.00 0.00 -0.13 0.00 0.00 55.73 53.11 1kg1 s ARG 34 Cb -0.15 -3.30 0.00 0.00 -1.56 0.00 0.00 34.95 29.94 1kg1 s ARG 34 CO 0.09 -1.13 0.00 0.41 -0.81 0.00 0.00 175.30 173.86 1kg1 n GLY 35 N 3.01 0.73 0.89 8.12 0.00 -1.26 -0.51 105.19 116.16 1kg1 n GLY 35 Ca 0.07 0.59 0.04 0.00 0.00 0.00 0.00 46.02 46.72 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 0.52 -3.67 1.61 2.85 -1.26 -4.99 118.16 113.23 1kg1 n LYS 36 Ca 0.00 -2.14 -0.28 0.00 -1.05 0.00 0.00 58.31 54.83 1kg1 n LYS 36 Cb 0.00 -0.67 -0.16 0.00 -0.65 0.00 0.00 35.03 33.55 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 -2.17 3.21 0.22 -5.58 0.01 0.34 -5.13 113.70 104.60 1kg1 s SER 37 Ca 0.27 -1.08 -0.11 0.00 1.31 0.00 0.00 55.95 56.35 1kg1 s SER 37 Cb 0.28 -0.54 -0.07 0.00 0.21 0.00 0.00 66.02 65.90 1kg1 s SER 37 CO -0.08 -0.37 0.56 0.00 0.41 0.00 0.00 173.24 173.76 1kg1 s ARG 38 N 1.91 3.85 0.09 12.44 1.04 -1.26 0.08 118.95 137.09 1kg1 s ARG 38 Ca 0.04 0.34 -0.02 0.00 -1.04 0.00 0.00 55.73 55.06 1kg1 s ARG 38 Cb -0.17 -2.68 -0.04 0.00 -2.04 0.00 0.00 34.95 30.03 1kg1 s ARG 38 CO -0.19 0.33 0.03 -0.51 -0.04 0.00 0.00 175.30 174.92 1kg1 s LEU 39 N -2.69 2.07 -0.20 -1.89 1.43 0.60 -4.96 118.68 113.04 1kg1 s LEU 39 Ca 0.46 -1.08 -0.05 0.00 -1.03 0.00 0.00 54.13 52.44 1kg1 s LEU 39 Cb -0.12 0.31 0.07 0.00 0.03 0.00 0.00 46.19 46.49 1kg1 s LEU 39 CO 0.21 -0.67 0.12 -0.89 0.23 0.00 0.00 176.35 175.34 1kg1 s THR 40 N -3.98 -0.13 0.28 5.49 2.01 -1.26 0.00 115.64 118.06 1kg1 s THR 40 Ca 0.15 -0.28 -0.11 0.00 0.31 0.00 0.00 61.69 61.77 1kg1 s THR 40 Cb 0.07 -0.67 0.00 0.00 0.01 0.00 0.00 72.50 71.92 1kg1 s THR 40 CO -0.04 -0.36 0.51 -1.48 -0.69 0.00 0.00 174.62 172.56 1kg1 s LEU 41 N 2.16 0.45 -0.35 4.42 0.05 -0.45 -4.96 118.68 120.01 1kg1 s LEU 41 Ca 0.04 -1.09 -0.22 0.00 0.05 0.00 0.00 54.13 52.92 1kg1 s LEU 41 Cb -0.16 1.81 0.00 0.00 -2.05 0.00 0.00 46.19 45.79 1kg1 s LEU 41 CO -0.15 -1.24 0.71 0.00 -0.55 0.00 0.00 176.35 175.12 1kg1 s SER 43 N 1.78 -1.57 0.39 0.00 0.15 -1.26 -4.91 113.70 108.28 1kg1 s SER 43 Ca 0.28 -0.24 0.08 0.00 0.70 0.00 0.00 55.95 56.77 1kg1 s SER 43 Cb -0.14 1.99 -0.01 0.00 -1.71 0.00 0.00 66.02 66.15 1kg1 s SER 43 CO 0.15 -0.24 0.43 -0.31 1.20 0.00 0.00 173.24 174.47 1kg1 s TYR 44 N 2.40 2.83 -1.46 3.44 1.51 -1.26 -4.18 117.35 120.63 1kg1 s TYR 44 Ca 0.13 -0.39 0.05 0.00 -1.01 0.00 0.00 57.07 55.85 1kg1 s TYR 44 Cb -0.07 -2.14 0.20 0.00 -0.11 0.00 0.00 41.96 39.84 1kg1 s TYR 44 CO -0.18 -0.14 1.02 0.41 -1.11 0.00 0.00 175.55 175.55 1kg1 n GLY 45 N -1.62 0.84 2.27 0.71 0.00 -1.26 -4.72 105.19 101.42 1kg1 n GLY 45 Ca 0.03 -0.24 -0.00 0.00 0.00 0.00 0.00 46.02 45.81 1kg1 n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1kg1 n GLU 46 N 0.14 -3.26 -3.43 1.61 1.02 -1.26 -3.54 120.64 111.92 1kg1 n GLU 46 Ca 0.07 2.38 -0.22 0.00 -0.02 0.00 0.00 57.16 59.37 1kg1 n GLU 46 Cb 0.33 -3.17 -0.05 0.00 -0.02 0.00 0.00 31.44 28.53 1kg1 n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1kg1 n GLY 47 N 1.92 -0.15 0.00 0.62 0.00 -1.26 -4.81 105.19 101.51 1kg1 n GLY 47 Ca -0.02 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.39 0.23 2.53 -0.02 0.00 -1.23 -5.06 105.19 100.25 1kg1 n GLY 48 Ca -0.06 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.81 1kg1 n GLY 48 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1kg1 n ASN 49 N 0.00 -1.72 0.00 1.61 2.85 -1.26 -5.09 115.26 111.65 1kg1 n ASN 49 Ca 0.00 -2.90 0.00 0.00 -0.11 0.00 0.00 54.58 51.57 1kg1 n ASN 49 Cb 0.00 0.70 0.00 0.00 1.24 0.00 0.00 39.78 41.72 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1kg1 n GLY 50 N 2.02 1.51 3.69 8.20 0.00 -1.26 -4.90 105.19 114.46 1kg1 n GLY 50 Ca 0.18 -0.83 -0.23 0.00 0.00 0.00 0.00 46.02 45.13 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 2.74 -0.46 1.61 5.36 -1.26 -3.98 117.98 121.99 1kg1 s PHE 51 Ca 0.00 -0.27 0.06 0.00 -0.96 0.00 0.00 56.93 55.76 1kg1 s PHE 51 Cb 0.00 -1.37 0.21 0.00 -0.34 0.00 0.00 43.02 41.52 1kg1 s PHE 51 CO 0.00 0.52 0.62 0.94 -1.46 0.00 0.00 175.22 175.84 1kg1 n GLN 52 N -1.01 0.54 -1.35 10.12 0.00 -1.26 -4.73 117.38 119.69 1kg1 n GLN 52 Ca -0.05 -2.51 -0.38 0.00 -0.00 0.00 0.00 57.00 54.06 1kg1 n GLN 52 Cb 0.60 -1.47 0.04 0.00 0.00 0.00 0.00 30.24 29.41 1kg1 n GLN 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1kg1 s PRO 54 N -2.07 -0.12 0.28 0.00 0.04 -1.26 -4.86 135.00 127.00 1kg1 s PRO 54 Ca 0.64 -0.19 -0.30 0.00 0.04 0.00 0.00 61.00 61.19 1kg1 s PRO 54 Cb -0.42 -1.74 -0.11 0.00 0.04 0.00 0.00 34.50 32.27 1kg1 s PRO 54 CO 0.59 -2.96 1.61 -0.08 0.04 0.00 0.00 177.00 176.20 1kg1 s THR 55 N -3.44 2.07 0.00 1.26 -1.32 -1.26 -1.12 115.64 111.82 1kg1 s THR 55 Ca 0.72 0.05 0.00 0.00 -1.21 0.00 0.00 61.69 61.25 1kg1 s THR 55 Cb -0.08 -3.03 0.00 0.00 -1.51 0.00 0.00 72.50 67.88 1kg1 s THR 55 CO 0.54 0.01 0.00 0.61 -2.21 0.00 0.00 174.62 173.57 1kg1 n GLY 56 N 2.47 1.14 3.34 6.08 0.00 -1.26 -5.02 105.19 111.94 1kg1 n GLY 56 Ca 0.09 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.26 1.95 -0.16 1.61 2.02 -0.28 -4.61 117.35 114.63 1kg1 s TYR 57 Ca 0.00 -0.42 -0.07 0.00 -0.37 0.00 0.00 57.07 56.20 1kg1 s TYR 57 Cb 0.00 -1.00 0.07 0.00 -0.40 0.00 0.00 41.96 40.62 1kg1 s TYR 57 CO 0.00 0.33 0.36 -0.98 -1.57 0.00 0.00 175.55 173.69 1kg1 s ARG 58 N -2.47 0.30 0.20 -0.62 1.70 0.03 -4.46 118.95 113.63 1kg1 s ARG 58 Ca 0.14 0.80 -0.19 0.00 -0.47 0.00 0.00 55.73 56.01 1kg1 s ARG 58 Cb -0.08 0.04 -0.12 0.00 -0.57 0.00 0.00 34.95 34.22 1kg1 s ARG 58 CO 0.07 -0.20 0.28 0.00 -1.08 0.00 0.00 175.30 174.36 1kg1 n GLN 59 N 4.71 0.00 0.00 3.89 10.64 -1.26 0.27 117.38 135.63 1kg1 n GLN 59 Ca -0.17 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.15 1kg1 n GLN 59 Cb 0.52 -0.74 0.94 0.00 -0.86 0.00 0.00 30.24 30.10 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23