#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 3.48 0.11 -1.24 0.52 -1.26 -4.97 118.95 115.59 1kg1 s ARG 2 Ca 0.00 -0.47 0.00 0.00 -0.52 0.00 0.00 55.73 54.74 1kg1 s ARG 2 Cb 0.00 -2.85 0.00 0.00 0.52 0.00 0.00 34.95 32.62 1kg1 s ARG 2 CO 0.00 0.39 0.00 0.00 0.02 0.00 0.00 175.30 175.71 1kg1 s ARG 4 N -3.45 2.28 -0.33 0.00 3.52 -0.69 -4.96 118.95 115.32 1kg1 s ARG 4 Ca 0.00 -2.12 -0.39 0.00 -0.13 0.00 0.00 55.73 53.09 1kg1 s ARG 4 Cb 0.00 -3.67 -0.15 0.00 -1.56 0.00 0.00 34.95 29.57 1kg1 s ARG 4 CO 0.00 -1.13 1.93 0.66 -0.81 0.00 0.00 175.30 175.96 1kg1 n TYR 5 N 4.15 1.82 -4.50 5.12 4.01 -1.26 -4.23 117.16 122.27 1kg1 n TYR 5 Ca 0.02 0.48 -0.24 0.00 -0.16 0.00 0.00 57.90 58.00 1kg1 n TYR 5 Cb 0.40 -2.46 -0.10 0.00 -0.31 0.00 0.00 39.34 36.86 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 5.01 2.02 -0.42 -0.72 2.01 -0.36 -4.92 115.64 118.27 1kg1 s THR 6 Ca 1.04 -2.18 -0.13 0.00 0.31 0.00 0.00 61.69 60.73 1kg1 s THR 6 Cb -1.06 -2.56 0.05 0.00 0.01 0.00 0.00 72.50 68.94 1kg1 s THR 6 CO 0.61 -0.24 0.29 -0.76 -0.69 0.00 0.00 174.62 173.82 1kg1 s LEU 7 N -3.54 5.14 0.26 4.42 1.43 -1.26 0.22 118.68 125.35 1kg1 s LEU 7 Ca 0.31 -1.16 0.08 0.00 -1.03 0.00 0.00 54.13 52.34 1kg1 s LEU 7 Cb 0.03 -2.09 -0.05 0.00 0.03 0.00 0.00 46.19 44.10 1kg1 s LEU 7 CO 0.15 -0.50 -0.11 0.00 0.23 0.00 0.00 176.35 176.12 1kg1 n ASP 10 N -0.89 3.20 0.00 0.00 9.92 -1.26 -4.38 116.55 123.14 1kg1 n ASP 10 Ca 0.03 -1.93 0.00 0.00 -0.53 0.00 0.00 54.79 52.36 1kg1 n ASP 10 Cb 0.54 -0.27 0.00 0.00 -0.64 0.00 0.00 41.12 40.74 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1kg1 n GLY 11 N 1.06 2.88 2.16 0.44 0.00 -1.26 -4.82 105.19 105.64 1kg1 n GLY 11 Ca 0.16 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.23 5.76 -3.74 4.61 0.00 -1.26 -4.81 120.51 120.84 1kg1 n ALA 12 Ca 0.00 -2.29 -0.23 0.00 0.00 0.00 0.00 53.44 50.93 1kg1 n ALA 12 Cb 0.00 -1.75 -0.03 0.00 0.00 0.00 0.00 19.45 17.67 1kg1 n ALA 12 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1kg1 n LEU 13 N 0.65 -0.35 -3.00 0.00 7.99 -1.26 -4.83 117.00 116.20 1kg1 n LEU 13 Ca 0.39 -0.77 -0.13 0.00 -0.01 0.00 0.00 56.01 55.49 1kg1 n LEU 13 Cb 0.58 -0.94 -0.03 0.00 -0.11 0.00 0.00 43.42 42.92 1kg1 n LEU 13 CO 0.35 0.37 -0.05 1.17 -1.51 0.00 0.00 177.39 177.73 1kg1 n LYS 14 N -3.26 0.44 -1.64 3.23 3.00 -1.26 -5.07 118.16 113.60 1kg1 n LYS 14 Ca -0.14 -2.47 -0.45 0.00 -0.00 0.00 0.00 58.31 55.26 1kg1 n LYS 14 Cb 0.38 -1.53 -0.02 0.00 0.00 0.00 0.00 35.03 33.86 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 2.75 0.50 -2.84 3.14 0.00 -1.26 -4.05 120.51 118.75 1kg1 n ALA 15 Ca 0.22 0.40 -0.09 0.00 0.00 0.00 0.00 53.44 53.96 1kg1 n ALA 15 Cb 0.54 -2.16 -0.06 0.00 0.00 0.00 0.00 19.45 17.77 1kg1 n ALA 15 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1kg1 s VAL 16 N -0.68 0.06 -0.07 0.00 0.11 -0.15 -4.98 120.40 114.70 1kg1 s VAL 16 Ca 0.62 -1.20 -0.22 0.00 -2.93 0.00 0.00 61.98 58.25 1kg1 s VAL 16 Cb -0.67 -1.71 -0.04 0.00 -1.53 0.00 0.00 36.38 32.43 1kg1 s VAL 16 CO 0.57 -0.29 0.62 -0.44 -3.33 0.00 0.00 175.10 172.23 1kg1 s SER 17 N -2.93 6.91 0.19 3.54 0.01 -1.26 -0.79 113.70 119.36 1kg1 s SER 17 Ca 0.14 1.09 0.09 0.00 1.31 0.00 0.00 55.95 58.58 1kg1 s SER 17 Cb 0.02 -2.37 -0.04 0.00 0.21 0.00 0.00 66.02 63.84 1kg1 s SER 17 CO -0.02 -0.05 -0.19 0.00 0.41 0.00 0.00 173.24 173.39 1kg1 s ALA 18 N 0.57 2.20 -1.05 1.44 0.00 0.13 -4.94 121.76 120.12 1kg1 s ALA 18 Ca 0.33 -1.58 -0.12 0.00 0.00 0.00 0.00 51.96 50.59 1kg1 s ALA 18 Cb -0.17 -0.21 0.23 0.00 0.00 0.00 0.00 23.12 22.96 1kg1 s ALA 18 CO 0.16 0.27 1.10 0.00 0.00 0.00 0.00 175.76 177.29 1kg1 s LEU 20 N 0.01 3.13 0.51 0.00 1.02 -1.26 -4.92 118.68 117.17 1kg1 s LEU 20 Ca 0.31 -0.64 0.05 0.00 0.02 0.00 0.00 54.13 53.87 1kg1 s LEU 20 Cb -0.08 -1.68 0.04 0.00 0.02 0.00 0.00 46.19 44.49 1kg1 s LEU 20 CO -0.07 0.02 0.70 -1.00 0.02 0.00 0.00 176.35 176.03 1kg1 s HIS 21 N -2.20 2.49 0.35 0.29 3.76 -1.26 -1.70 115.29 117.02 1kg1 s HIS 21 Ca 0.30 -0.32 0.08 0.00 -0.15 0.00 0.00 55.06 54.97 1kg1 s HIS 21 Cb -0.07 -2.52 0.65 0.00 1.11 0.00 0.00 32.58 31.75 1kg1 s HIS 21 CO 0.19 -0.79 1.83 0.93 -0.85 0.00 0.00 174.74 176.05 1kg1 h GLU 22 N 0.29 0.24 0.00 1.40 3.07 -1.99 -0.85 114.58 116.74 1kg1 h GLU 22 Ca -0.39 -0.08 0.00 0.00 -0.50 0.00 0.00 59.36 58.40 1kg1 h GLU 22 Cb 1.29 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 1kg1 h GLU 22 CO 0.46 0.48 0.00 0.43 -1.40 0.00 0.00 179.01 178.98 1kg1 n SER 23 N -4.17 0.00 -4.30 1.42 7.64 -1.26 -4.74 113.62 108.20 1kg1 n SER 23 Ca -0.01 -1.21 -0.27 0.00 1.01 0.00 0.00 58.87 58.40 1kg1 n SER 23 Cb 0.35 0.00 -0.14 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 1.40 0.08 1.43 2.12 -0.33 -5.14 118.70 116.26 1kg1 s GLU 24 Ca 0.33 -1.10 0.05 0.00 0.36 0.00 0.00 54.97 54.62 1kg1 s GLU 24 Cb 0.15 -1.63 -0.03 0.00 0.26 0.00 0.00 34.13 32.88 1kg1 s GLU 24 CO 0.26 0.40 -0.14 0.45 -0.54 0.00 0.00 175.26 175.69 1kg1 s SER 25 N -1.53 1.77 0.30 -1.70 0.15 -1.26 -4.54 113.70 106.88 1kg1 s SER 25 Ca 0.09 -0.67 0.02 0.00 0.70 0.00 0.00 55.95 56.10 1kg1 s SER 25 Cb -0.10 -0.05 -0.06 0.00 -1.71 0.00 0.00 66.02 64.10 1kg1 s SER 25 CO 0.03 -0.09 0.08 0.00 1.20 0.00 0.00 173.24 174.46 1kg1 s LEU 27 N -3.40 2.89 0.37 0.00 0.20 -1.26 -4.90 118.68 112.58 1kg1 s LEU 27 Ca 0.37 0.09 -0.22 0.00 0.69 0.00 0.00 54.13 55.06 1kg1 s LEU 27 Cb 0.08 -2.55 -0.10 0.00 -0.43 0.00 0.00 46.19 43.19 1kg1 s LEU 27 CO 0.15 -3.83 0.91 0.54 -0.29 0.00 0.00 176.35 173.82 1kg1 s VAL 28 N 14.66 4.38 0.20 1.68 0.11 -1.26 -0.20 120.40 139.98 1kg1 s VAL 28 Ca 0.93 1.51 -0.03 0.00 -2.93 0.00 0.00 61.98 61.46 1kg1 s VAL 28 Cb -0.13 -3.73 0.05 0.00 -1.53 0.00 0.00 36.38 31.03 1kg1 s VAL 28 CO 0.09 -0.14 0.22 -0.81 -3.33 0.00 0.00 175.10 171.12 1kg1 n PRO 29 N -0.19 -0.81 -3.76 1.54 -0.04 -1.26 -4.84 135.00 125.65 1kg1 n PRO 29 Ca 0.05 -0.34 -0.13 0.00 -0.04 0.00 0.00 63.50 63.03 1kg1 n PRO 29 Cb 0.53 -0.27 -0.10 0.00 -0.04 0.00 0.00 33.50 33.61 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 -3.19 -0.23 -0.51 0.55 0.00 -0.60 -4.96 107.32 98.38 1kg1 s GLY 30 Ca 0.13 0.82 -0.13 0.00 0.00 0.00 0.00 44.72 45.54 1kg1 s GLY 30 CO 0.10 0.67 0.43 0.99 0.00 0.00 0.00 173.10 175.29 1kg1 s ASP 31 N -0.13 5.98 -0.28 1.64 1.11 -1.26 -1.18 116.67 122.55 1kg1 s ASP 31 Ca -0.03 -1.81 -0.21 0.00 0.18 0.00 0.00 52.55 50.68 1kg1 s ASP 31 Cb -0.03 -2.12 -0.01 0.00 1.07 0.00 0.00 42.92 41.83 1kg1 s ASP 31 CO 0.01 -0.77 0.66 0.00 1.18 0.00 0.00 175.17 176.25 1kg1 s ARG 34 N -0.70 0.26 1.43 0.00 3.00 0.10 -1.26 118.95 121.78 1kg1 s ARG 34 Ca 0.11 0.15 0.00 0.00 -1.00 0.00 0.00 55.73 54.98 1kg1 s ARG 34 Cb -0.11 -0.56 0.00 0.00 0.00 0.00 0.00 34.95 34.28 1kg1 s ARG 34 CO 0.02 -0.20 0.00 0.41 0.00 0.00 0.00 175.30 175.52 1kg1 n GLY 35 N 4.54 0.37 2.58 8.12 0.00 -1.26 0.24 105.19 119.79 1kg1 n GLY 35 Ca -0.19 0.51 -0.15 0.00 0.00 0.00 0.00 46.02 46.20 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 2.07 -3.71 1.61 2.85 -1.26 -5.06 118.16 114.65 1kg1 n LYS 36 Ca 0.00 -3.73 -0.12 0.00 -1.05 0.00 0.00 58.31 53.41 1kg1 n LYS 36 Cb 0.00 -1.66 -0.07 0.00 -0.65 0.00 0.00 35.03 32.66 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 -3.35 -0.20 0.07 -5.58 0.01 0.14 -5.17 113.70 99.62 1kg1 s SER 37 Ca 0.35 -0.11 0.04 0.00 1.31 0.00 0.00 55.95 57.54 1kg1 s SER 37 Cb 0.42 0.39 -0.03 0.00 0.21 0.00 0.00 66.02 67.01 1kg1 s SER 37 CO -0.04 -0.64 -0.11 -0.60 0.41 0.00 0.00 173.24 172.26 1kg1 s ARG 38 N -2.54 0.75 -0.23 12.44 3.52 -1.26 0.03 118.95 131.66 1kg1 s ARG 38 Ca -0.05 -0.97 -0.03 0.00 -0.13 0.00 0.00 55.73 54.55 1kg1 s ARG 38 Cb -0.01 -0.58 0.12 0.00 -1.56 0.00 0.00 34.95 32.93 1kg1 s ARG 38 CO -0.03 0.11 0.35 -1.17 -0.81 0.00 0.00 175.30 173.75 1kg1 s LEU 39 N -1.93 -0.53 -0.50 -0.88 2.96 0.11 -4.97 118.68 112.95 1kg1 s LEU 39 Ca -0.02 0.18 -0.14 0.00 -0.22 0.00 0.00 54.13 53.93 1kg1 s LEU 39 Cb -0.08 0.98 0.11 0.00 0.50 0.00 0.00 46.19 47.70 1kg1 s LEU 39 CO 0.01 -0.30 0.43 -0.89 -1.32 0.00 0.00 176.35 174.28 1kg1 s THR 40 N 2.50 5.00 0.24 3.68 2.01 -1.26 0.33 115.64 128.14 1kg1 s THR 40 Ca 0.11 -1.39 -0.12 0.00 0.31 0.00 0.00 61.69 60.60 1kg1 s THR 40 Cb -0.15 -4.14 -0.01 0.00 0.01 0.00 0.00 72.50 68.22 1kg1 s THR 40 CO -0.15 -0.74 0.44 -1.48 -0.69 0.00 0.00 174.62 172.01 1kg1 s LEU 41 N 1.57 0.41 -0.04 4.42 0.05 -0.32 -4.92 118.68 119.85 1kg1 s LEU 41 Ca 0.04 -0.94 -0.18 0.00 0.05 0.00 0.00 54.13 53.10 1kg1 s LEU 41 Cb -0.27 1.65 -0.05 0.00 -2.05 0.00 0.00 46.19 45.46 1kg1 s LEU 41 CO 0.04 -1.10 0.51 0.00 -0.55 0.00 0.00 176.35 175.25 1kg1 s SER 43 N -0.17 -1.21 0.41 0.00 0.01 -1.26 -5.00 113.70 106.49 1kg1 s SER 43 Ca 0.27 1.27 -0.01 0.00 1.31 0.00 0.00 55.95 58.79 1kg1 s SER 43 Cb -0.17 2.22 -0.02 0.00 0.21 0.00 0.00 66.02 68.26 1kg1 s SER 43 CO 0.14 -0.23 0.64 -0.31 0.41 0.00 0.00 173.24 173.89 1kg1 s TYR 44 N 2.87 3.41 0.00 2.43 2.02 -1.26 -1.21 117.35 125.61 1kg1 s TYR 44 Ca 0.05 0.40 0.00 0.00 -0.37 0.00 0.00 57.07 57.14 1kg1 s TYR 44 Cb -0.13 -2.13 0.00 0.00 -0.40 0.00 0.00 41.96 39.30 1kg1 s TYR 44 CO -0.20 -0.14 0.00 0.41 -1.57 0.00 0.00 175.55 174.05 1kg1 n GLY 45 N -1.99 2.93 2.97 0.71 0.00 -1.25 -4.62 105.19 103.94 1kg1 n GLY 45 Ca -0.01 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.80 -1.73 0.00 1.61 -0.58 -1.26 -4.27 120.64 113.61 1kg1 n GLU 46 Ca 0.00 0.43 0.00 0.00 -0.42 0.00 0.00 57.16 57.17 1kg1 n GLU 46 Cb 0.00 -4.80 0.00 0.00 -0.57 0.00 0.00 31.44 26.07 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 0.52 -0.65 0.55 0.62 0.00 -1.26 -5.00 105.19 99.96 1kg1 n GLY 47 Ca 0.00 0.83 0.43 0.00 0.00 0.00 0.00 46.02 47.28 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 0.00 -0.84 3.04 -0.02 0.00 -1.26 -1.37 105.19 104.74 1kg1 n GLY 48 Ca 0.00 0.66 -0.34 0.00 0.00 0.00 0.00 46.02 46.34 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 -4.09 3.88 0.00 1.61 4.13 -1.26 -4.90 115.26 114.63 1kg1 n ASN 49 Ca 0.39 -3.16 0.00 0.00 1.68 0.00 0.00 54.58 53.48 1kg1 n ASN 49 Cb 1.65 -0.96 0.00 0.00 -1.54 0.00 0.00 39.78 38.93 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 2.16 0.86 3.66 7.41 0.00 -0.47 -5.09 105.19 113.72 1kg1 n GLY 50 Ca 0.21 -1.10 -0.30 0.00 0.00 0.00 0.00 46.02 44.83 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 -2.00 2.93 -0.15 1.61 5.36 -1.26 -3.74 117.98 120.73 1kg1 s PHE 51 Ca 0.00 -0.06 -0.07 0.00 -0.96 0.00 0.00 56.93 55.84 1kg1 s PHE 51 Cb 0.00 -1.51 0.06 0.00 -0.34 0.00 0.00 43.02 41.23 1kg1 s PHE 51 CO 0.00 0.47 0.34 -1.14 -1.46 0.00 0.00 175.22 173.43 1kg1 s GLN 52 N -2.31 0.28 0.56 10.12 2.00 -0.35 -4.74 119.66 125.22 1kg1 s GLN 52 Ca 0.25 0.74 -0.19 0.00 -2.00 0.00 0.00 55.36 54.16 1kg1 s GLN 52 Cb -0.11 -0.01 -0.05 0.00 0.80 0.00 0.00 33.01 33.64 1kg1 s GLN 52 CO 0.17 -0.19 1.12 0.00 -0.50 0.00 0.00 175.29 175.89 1kg1 s PRO 54 N -3.43 1.15 0.08 0.00 0.04 -1.26 -4.91 135.00 126.67 1kg1 s PRO 54 Ca 0.71 0.29 -0.31 0.00 0.04 0.00 0.00 61.00 61.73 1kg1 s PRO 54 Cb -0.23 -1.84 -0.08 0.00 0.04 0.00 0.00 34.50 32.39 1kg1 s PRO 54 CO 0.29 -2.19 1.61 -0.08 0.04 0.00 0.00 177.00 176.67 1kg1 s THR 55 N -3.28 3.02 0.00 1.26 -1.32 -1.26 -1.47 115.64 112.59 1kg1 s THR 55 Ca 0.64 0.54 0.00 0.00 -1.21 0.00 0.00 61.69 61.66 1kg1 s THR 55 Cb -0.15 -3.35 0.00 0.00 -1.51 0.00 0.00 72.50 67.49 1kg1 s THR 55 CO 0.53 0.01 0.00 0.61 -2.21 0.00 0.00 174.62 173.56 1kg1 n GLY 56 N 3.91 0.64 3.59 6.08 0.00 -1.26 -5.06 105.19 113.09 1kg1 n GLY 56 Ca 0.15 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.44 2.59 -0.15 1.61 1.51 -0.54 -4.77 117.35 115.17 1kg1 s TYR 57 Ca 0.00 -0.24 -0.08 0.00 -1.01 0.00 0.00 57.07 55.73 1kg1 s TYR 57 Cb 0.00 -1.18 0.06 0.00 -0.11 0.00 0.00 41.96 40.72 1kg1 s TYR 57 CO 0.00 0.60 0.37 -0.98 -1.11 0.00 0.00 175.55 174.43 1kg1 s ARG 58 N -3.37 0.34 0.29 -0.62 1.70 -0.39 -4.67 118.95 112.23 1kg1 s ARG 58 Ca 0.29 0.72 -0.23 0.00 -0.47 0.00 0.00 55.73 56.05 1kg1 s ARG 58 Cb -0.07 -0.05 -0.15 0.00 -0.57 0.00 0.00 34.95 34.11 1kg1 s ARG 58 CO 0.17 -0.16 0.27 0.00 -1.08 0.00 0.00 175.30 174.50 1kg1 n GLN 59 N 4.27 0.00 0.00 3.89 10.64 -1.26 -0.13 117.38 134.78 1kg1 n GLN 59 Ca -0.24 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.09 1kg1 n GLN 59 Cb 0.55 -0.93 0.94 0.00 -0.86 0.00 0.00 30.24 29.93 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23