#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 0.82 0.35 -1.24 0.52 -1.26 -5.12 118.95 113.03 1kg1 s ARG 2 Ca 0.00 -0.80 0.00 0.00 -0.52 0.00 0.00 55.73 54.41 1kg1 s ARG 2 Cb 0.00 0.34 0.00 0.00 0.52 0.00 0.00 34.95 35.81 1kg1 s ARG 2 CO 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 175.30 175.06 1kg1 s ARG 4 N -4.36 2.41 -0.26 0.00 6.06 -1.14 -4.98 118.95 116.68 1kg1 s ARG 4 Ca 0.00 -2.56 -0.42 0.00 -2.50 0.00 0.00 55.73 50.25 1kg1 s ARG 4 Cb 0.00 -3.62 -0.18 0.00 0.06 0.00 0.00 34.95 31.21 1kg1 s ARG 4 CO 0.00 -1.16 1.53 0.66 -2.50 0.00 0.00 175.30 173.83 1kg1 n TYR 5 N 3.38 1.65 -4.35 5.12 4.02 -1.26 -4.41 117.16 121.30 1kg1 n TYR 5 Ca 0.07 0.85 -0.18 0.00 -0.01 0.00 0.00 57.90 58.63 1kg1 n TYR 5 Cb 0.36 -2.30 -0.10 0.00 -0.02 0.00 0.00 39.34 37.28 1kg1 n TYR 5 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 1kg1 s THR 6 N 2.36 1.41 -0.37 -0.72 2.01 0.11 -4.93 115.64 115.52 1kg1 s THR 6 Ca 0.98 -2.11 -0.21 0.00 0.31 0.00 0.00 61.69 60.66 1kg1 s THR 6 Cb -1.23 -2.24 0.01 0.00 0.01 0.00 0.00 72.50 69.04 1kg1 s THR 6 CO 0.67 -0.44 0.65 -0.76 -0.69 0.00 0.00 174.62 174.05 1kg1 s LEU 7 N -3.33 4.27 0.21 4.42 1.43 -1.26 0.19 118.68 124.60 1kg1 s LEU 7 Ca 0.26 0.10 0.07 0.00 -1.03 0.00 0.00 54.13 53.53 1kg1 s LEU 7 Cb 0.03 -2.79 -0.04 0.00 0.03 0.00 0.00 46.19 43.42 1kg1 s LEU 7 CO 0.08 -0.62 0.08 0.00 0.23 0.00 0.00 176.35 176.12 1kg1 n ASP 10 N -1.51 2.67 0.00 0.00 5.75 -0.95 -4.47 116.55 118.04 1kg1 n ASP 10 Ca -0.08 -2.24 0.00 0.00 -0.01 0.00 0.00 54.79 52.46 1kg1 n ASP 10 Cb 0.57 -0.43 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 0.67 2.74 0.00 6.12 0.00 -1.26 -4.89 105.19 108.57 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 -0.25 0.00 0.05 4.61 0.00 -1.26 -5.01 120.51 118.65 1kg1 n ALA 12 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1kg1 n ALA 12 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 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 0.00-10.28 0.00 -0.00 -1.91 -3.41 115.31 99.72 1kg1 h LEU 13 Ca 0.00 0.00 -0.49 0.00 -0.00 0.00 0.00 57.88 57.39 1kg1 h LEU 13 Cb 0.00 0.00 0.17 0.00 -0.00 0.00 0.00 40.66 40.83 1kg1 h LEU 13 CO 0.00 0.46 0.21 -0.75 -0.00 0.00 0.00 178.44 178.36 1kg1 s LYS 14 N -3.01 0.92 -0.29 0.17 2.20 -1.26 -4.88 119.74 113.59 1kg1 s LYS 14 Ca -0.02 1.08 -0.16 0.00 -0.36 0.00 0.00 55.97 56.51 1kg1 s LYS 14 Cb 0.09 -1.75 0.13 0.00 -1.51 0.00 0.00 37.83 34.79 1kg1 s LYS 14 CO 0.80 -2.55 0.91 0.00 -0.36 0.00 0.00 175.35 174.16 1kg1 s ALA 15 N -2.76 -2.21 0.28 3.13 0.00 -1.26 -2.23 121.76 116.70 1kg1 s ALA 15 Ca 0.65 2.25 0.04 0.00 0.00 0.00 0.00 51.96 54.89 1kg1 s ALA 15 Cb -0.20 -1.67 -0.03 0.00 0.00 0.00 0.00 23.12 21.21 1kg1 s ALA 15 CO 0.59 -0.40 0.20 0.54 0.00 0.00 0.00 175.76 176.69 1kg1 s VAL 16 N 1.49 0.08 0.30 0.00 0.11 0.09 -4.95 120.40 117.52 1kg1 s VAL 16 Ca -0.09 -2.00 -0.03 0.00 -2.93 0.00 0.00 61.98 56.93 1kg1 s VAL 16 Cb -0.04 -2.50 -0.05 0.00 -1.53 0.00 0.00 36.38 32.26 1kg1 s VAL 16 CO -0.16 0.00 0.55 -0.55 -3.33 0.00 0.00 175.10 171.61 1kg1 s SER 17 N -3.31 6.40 0.13 3.54 0.15 -1.26 0.10 113.70 119.44 1kg1 s SER 17 Ca 0.39 0.64 -0.11 0.00 0.70 0.00 0.00 55.95 57.57 1kg1 s SER 17 Cb 0.04 -2.11 0.01 0.00 -1.71 0.00 0.00 66.02 62.25 1kg1 s SER 17 CO 0.20 -0.22 0.29 0.00 1.20 0.00 0.00 173.24 174.71 1kg1 s ALA 18 N -2.14 -0.35 -0.50 5.45 0.00 0.13 -4.81 121.76 119.55 1kg1 s ALA 18 Ca 0.43 -0.56 0.01 0.00 0.00 0.00 0.00 51.96 51.84 1kg1 s ALA 18 Cb -0.10 0.67 0.13 0.00 0.00 0.00 0.00 23.12 23.82 1kg1 s ALA 18 CO 0.32 -0.60 0.27 0.00 0.00 0.00 0.00 175.76 175.74 1kg1 s LEU 20 N 0.25 2.56 0.00 0.00 1.02 -1.26 -4.95 118.68 116.30 1kg1 s LEU 20 Ca 0.14 -1.00 0.07 0.00 0.02 0.00 0.00 54.13 53.37 1kg1 s LEU 20 Cb -0.22 -1.08 0.11 0.00 0.02 0.00 0.00 46.19 45.02 1kg1 s LEU 20 CO -0.03 0.04 0.87 1.41 0.02 0.00 0.00 176.35 178.66 1kg1 n HIS 21 N -0.42 -2.45 0.21 0.29 8.25 -1.26 -2.91 115.22 116.93 1kg1 n HIS 21 Ca -0.07 -2.06 0.06 0.00 -0.26 0.00 0.00 57.72 55.39 1kg1 n HIS 21 Cb 0.59 -0.61 0.47 0.00 1.12 0.00 0.00 29.99 31.57 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 0.00 0.00 -0.41 3.07 -2.01 -0.60 114.58 114.63 1kg1 h GLU 22 Ca -0.29 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.57 1kg1 h GLU 22 Cb 1.26 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 1kg1 h GLU 22 CO 0.38 0.27 0.00 0.43 -1.40 0.00 0.00 179.01 178.69 1kg1 n SER 23 N -4.00 0.00 -4.27 1.42 7.64 -1.26 -4.77 113.62 108.38 1kg1 n SER 23 Ca -0.02 -1.06 -0.20 0.00 1.01 0.00 0.00 58.87 58.61 1kg1 n SER 23 Cb 0.34 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 1.09 -0.15 1.43 2.56 -0.23 -5.15 118.70 116.25 1kg1 s GLU 24 Ca 0.44 -1.26 -0.10 0.00 0.00 0.00 0.00 54.97 54.05 1kg1 s GLU 24 Cb 0.20 -1.06 0.05 0.00 2.00 0.00 0.00 34.13 35.32 1kg1 s GLU 24 CO 0.34 0.21 0.37 -1.12 -0.56 0.00 0.00 175.26 174.50 1kg1 s SER 25 N -2.40 -0.43 0.53 -1.70 0.01 -1.26 -4.50 113.70 103.94 1kg1 s SER 25 Ca 0.10 0.78 0.05 0.00 1.31 0.00 0.00 55.95 58.19 1kg1 s SER 25 Cb -0.06 0.70 0.03 0.00 0.21 0.00 0.00 66.02 66.90 1kg1 s SER 25 CO 0.04 -0.17 0.35 0.00 0.41 0.00 0.00 173.24 173.87 1kg1 n LEU 27 N -1.68 2.56 -4.77 0.00 0.00 -1.26 -4.89 117.00 106.96 1kg1 n LEU 27 Ca -0.04 -2.52 -0.40 0.00 0.00 0.00 0.00 56.01 53.06 1kg1 n LEU 27 Cb 0.65 -1.20 0.00 0.00 0.00 0.00 0.00 43.42 42.87 1kg1 n LEU 27 CO 0.39 -1.70 1.06 0.54 0.00 0.00 0.00 177.39 177.68 1kg1 s VAL 28 N 9.02 2.23 0.06 1.96 0.11 -1.26 0.24 120.40 132.77 1kg1 s VAL 28 Ca 0.67 0.22 -0.01 0.00 -2.93 0.00 0.00 61.98 59.93 1kg1 s VAL 28 Cb 0.08 -3.13 0.02 0.00 -1.53 0.00 0.00 36.38 31.81 1kg1 s VAL 28 CO 0.20 0.04 0.07 -0.81 -3.33 0.00 0.00 175.10 171.27 1kg1 n PRO 29 N 0.13 -0.60 -3.77 1.54 -0.04 -1.26 -4.82 135.00 126.17 1kg1 n PRO 29 Ca 0.03 -0.11 -0.13 0.00 -0.04 0.00 0.00 63.50 63.25 1kg1 n PRO 29 Cb 0.41 -0.09 -0.09 0.00 -0.04 0.00 0.00 33.50 33.70 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 -2.89 -0.14 -0.29 0.55 0.00 -0.43 -5.00 107.32 99.13 1kg1 s GLY 30 Ca 0.04 0.31 -0.06 0.00 0.00 0.00 0.00 44.72 45.01 1kg1 s GLY 30 CO 0.03 0.11 0.06 0.99 0.00 0.00 0.00 173.10 174.29 1kg1 s ASP 31 N -1.27 5.03 -0.37 1.64 1.11 -1.26 -1.52 116.67 120.05 1kg1 s ASP 31 Ca -0.13 -0.69 -0.21 0.00 0.18 0.00 0.00 52.55 51.69 1kg1 s ASP 31 Cb -0.05 -1.86 0.01 0.00 1.07 0.00 0.00 42.92 42.08 1kg1 s ASP 31 CO 0.04 -0.17 0.69 0.00 1.18 0.00 0.00 175.17 176.90 1kg1 s ARG 34 N -0.93 0.39 1.14 0.00 3.52 0.77 -0.53 118.95 123.31 1kg1 s ARG 34 Ca 0.13 0.93 0.00 0.00 -0.13 0.00 0.00 55.73 56.65 1kg1 s ARG 34 Cb -0.11 0.14 0.00 0.00 -1.56 0.00 0.00 34.95 33.43 1kg1 s ARG 34 CO 0.02 -0.19 0.00 0.41 -0.81 0.00 0.00 175.30 174.72 1kg1 n GLY 35 N 4.73 0.52 2.57 8.12 0.00 -1.26 0.59 105.19 120.45 1kg1 n GLY 35 Ca -0.17 0.72 -0.24 0.00 0.00 0.00 0.00 46.02 46.33 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 3.00 -3.65 1.61 2.85 -1.26 -5.03 118.16 115.68 1kg1 n LYS 36 Ca 0.00 -4.35 -0.14 0.00 -1.05 0.00 0.00 58.31 52.78 1kg1 n LYS 36 Cb 0.00 -2.09 -0.07 0.00 -0.65 0.00 0.00 35.03 32.23 1kg1 n LYS 36 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1kg1 s SER 37 N -3.44 -0.34 -0.02 -5.58 0.15 0.20 -5.18 113.70 99.50 1kg1 s SER 37 Ca 0.45 0.13 -0.16 0.00 0.70 0.00 0.00 55.95 57.07 1kg1 s SER 37 Cb 0.39 0.43 0.03 0.00 -1.71 0.00 0.00 66.02 65.15 1kg1 s SER 37 CO -0.15 -0.63 0.33 -0.60 1.20 0.00 0.00 173.24 173.40 1kg1 s ARG 38 N -2.10 0.70 0.14 5.44 3.00 -1.26 -0.16 118.95 124.72 1kg1 s ARG 38 Ca -0.08 -0.17 -0.13 0.00 -1.00 0.00 0.00 55.73 54.36 1kg1 s ARG 38 Cb -0.01 0.31 0.01 0.00 0.00 0.00 0.00 34.95 35.26 1kg1 s ARG 38 CO 0.01 -0.19 0.35 -1.17 0.00 0.00 0.00 175.30 174.30 1kg1 s LEU 39 N -1.33 0.68 -0.13 -0.88 2.96 0.14 -4.96 118.68 115.17 1kg1 s LEU 39 Ca -0.13 -0.57 -0.03 0.00 -0.22 0.00 0.00 54.13 53.17 1kg1 s LEU 39 Cb -0.05 1.57 0.05 0.00 0.50 0.00 0.00 46.19 48.26 1kg1 s LEU 39 CO 0.05 -0.88 0.06 -0.89 -1.32 0.00 0.00 176.35 173.36 1kg1 s THR 40 N -3.88 0.09 0.14 3.68 2.01 -1.26 0.60 115.64 117.02 1kg1 s THR 40 Ca 0.09 -0.06 -0.02 0.00 0.31 0.00 0.00 61.69 62.01 1kg1 s THR 40 Cb 0.02 -0.55 0.01 0.00 0.01 0.00 0.00 72.50 71.98 1kg1 s THR 40 CO -0.07 -0.08 0.21 0.18 -0.69 0.00 0.00 174.62 174.18 1kg1 n LEU 41 N 5.22 0.00 -4.40 4.42 4.77 -0.57 -4.97 117.00 121.46 1kg1 n LEU 41 Ca -0.06 -1.10 -0.37 0.00 -0.03 0.00 0.00 56.01 54.44 1kg1 n LEU 41 Cb 0.49 1.08 -0.13 0.00 -2.33 0.00 0.00 43.42 42.53 1kg1 n LEU 41 CO 0.10 -0.27 -0.27 0.00 -1.33 0.00 0.00 177.39 175.61 1kg1 s SER 43 N 1.57 -1.23 0.55 0.00 0.01 -1.26 -4.91 113.70 108.43 1kg1 s SER 43 Ca 0.05 1.27 0.04 0.00 1.31 0.00 0.00 55.95 58.62 1kg1 s SER 43 Cb -0.16 2.23 0.03 0.00 0.21 0.00 0.00 66.02 68.33 1kg1 s SER 43 CO 0.03 -0.23 0.30 -0.31 0.41 0.00 0.00 173.24 173.44 1kg1 s TYR 44 N 2.88 1.59 -0.36 2.43 1.51 -1.26 -2.62 117.35 121.51 1kg1 s TYR 44 Ca 0.05 -0.91 -0.07 0.00 -1.01 0.00 0.00 57.07 55.14 1kg1 s TYR 44 Cb -0.13 -1.81 -0.22 0.00 -0.11 0.00 0.00 41.96 39.69 1kg1 s TYR 44 CO -0.20 -0.32 3.34 0.41 -1.11 0.00 0.00 175.55 177.67 1kg1 n GLY 45 N -1.66 3.19 2.97 0.71 0.00 -1.24 -4.08 105.19 105.08 1kg1 n GLY 45 Ca -0.07 -1.22 -0.01 0.00 0.00 0.00 0.00 46.02 44.72 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 2.79 -1.97 0.00 1.61 -0.58 -1.26 -4.44 120.64 116.79 1kg1 n GLU 46 Ca 0.49 0.53 0.00 0.00 -0.42 0.00 0.00 57.16 57.76 1kg1 n GLU 46 Cb 0.72 -5.01 0.00 0.00 -0.57 0.00 0.00 31.44 26.58 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 0.92 -0.27 2.47 0.62 0.00 -1.26 -5.05 105.19 102.62 1kg1 n GLY 47 Ca -0.01 0.54 -0.13 0.00 0.00 0.00 0.00 46.02 46.42 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 2.34 2.96 -0.02 0.00 -1.26 -4.87 105.19 104.34 1kg1 n GLY 48 Ca 0.00 -1.31 -0.31 0.00 0.00 0.00 0.00 46.02 44.40 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 -2.60 4.81 0.74 1.61 3.84 -1.26 -4.96 114.94 117.12 1kg1 s ASN 49 Ca 0.32 -3.43 0.00 0.00 0.21 0.00 0.00 52.86 49.96 1kg1 s ASN 49 Cb 0.40 -1.69 0.00 0.00 -0.55 0.00 0.00 41.25 39.41 1kg1 s ASN 49 CO -0.02 -0.18 0.00 0.61 -2.79 0.00 0.00 177.10 174.72 1kg1 n GLY 50 N 2.58 1.75 3.19 1.21 0.00 -1.26 -3.59 105.19 109.06 1kg1 n GLY 50 Ca 0.13 0.51 -0.11 0.00 0.00 0.00 0.00 46.02 46.55 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 0.96 -0.50 1.61 5.36 -1.26 -4.49 117.98 119.66 1kg1 s PHE 51 Ca 0.00 -0.93 0.08 0.00 -0.96 0.00 0.00 56.93 55.12 1kg1 s PHE 51 Cb 0.00 -0.55 0.30 0.00 -0.34 0.00 0.00 43.02 42.43 1kg1 s PHE 51 CO 0.00 -0.15 0.75 0.94 -1.46 0.00 0.00 175.22 175.30 1kg1 n GLN 52 N -0.08 1.92 -1.58 10.12 -0.06 -1.08 -4.54 117.38 122.08 1kg1 n GLN 52 Ca -0.11 -4.07 -0.46 0.00 -2.00 0.00 0.00 57.00 50.36 1kg1 n GLN 52 Cb 0.61 -1.88 -0.03 0.00 -4.06 0.00 0.00 30.24 24.89 1kg1 n GLN 52 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1kg1 s PRO 54 N -1.03 -0.54 0.26 0.00 0.04 -1.26 -4.85 135.00 127.62 1kg1 s PRO 54 Ca 0.65 -0.34 -0.31 0.00 0.04 0.00 0.00 61.00 61.03 1kg1 s PRO 54 Cb -0.76 -1.70 -0.12 0.00 0.04 0.00 0.00 34.50 31.96 1kg1 s PRO 54 CO 0.56 -3.21 1.65 -0.08 0.04 0.00 0.00 177.00 175.96 1kg1 s THR 55 N -3.49 2.03 0.00 1.26 -1.32 -1.26 -1.06 115.64 111.79 1kg1 s THR 55 Ca 0.74 0.02 0.00 0.00 -1.21 0.00 0.00 61.69 61.24 1kg1 s THR 55 Cb -0.05 -3.02 0.00 0.00 -1.51 0.00 0.00 72.50 67.92 1kg1 s THR 55 CO 0.55 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.57 1kg1 n GLY 56 N 2.94 0.71 3.09 6.08 0.00 -1.26 -5.02 105.19 111.73 1kg1 n GLY 56 Ca 0.12 0.00 -0.19 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 -2.67 1.03 -0.08 1.61 2.02 -0.23 -4.59 117.35 114.44 1kg1 s TYR 57 Ca 0.00 -0.30 -0.03 0.00 -0.37 0.00 0.00 57.07 56.37 1kg1 s TYR 57 Cb 0.00 -0.63 0.04 0.00 -0.40 0.00 0.00 41.96 40.98 1kg1 s TYR 57 CO 0.00 0.00 0.16 0.50 -1.57 0.00 0.00 175.55 174.64 1kg1 s ARG 58 N -0.86 0.06 0.20 -0.62 3.52 0.31 -4.30 118.95 117.25 1kg1 s ARG 58 Ca 0.01 0.50 -0.21 0.00 -0.13 0.00 0.00 55.73 55.90 1kg1 s ARG 58 Cb -0.07 -0.24 -0.14 0.00 -1.56 0.00 0.00 34.95 32.95 1kg1 s ARG 58 CO 0.01 -0.26 0.34 0.94 -0.81 0.00 0.00 175.30 175.52 1kg1 n GLN 59 N 4.95 0.00 0.00 5.12 0.00 -1.26 0.16 117.38 126.36 1kg1 n GLN 59 Ca -0.12 0.00 0.16 0.00 -0.00 0.00 0.00 57.00 57.04 1kg1 n GLN 59 Cb 0.50 -0.81 0.93 0.00 0.00 0.00 0.00 30.24 30.86 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06