#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 0.75 -0.26 -0.67 0.52 -1.26 -5.17 118.95 112.87 1kg1 s ARG 2 Ca 0.00 0.59 -0.38 0.00 -0.52 0.00 0.00 55.73 55.42 1kg1 s ARG 2 Cb 0.00 0.36 0.16 0.00 0.52 0.00 0.00 34.95 35.99 1kg1 s ARG 2 CO 0.00 -0.14 1.39 0.00 0.02 0.00 0.00 175.30 176.57 1kg1 n ARG 4 N -0.08 4.70 -1.42 0.00 1.85 -1.01 -4.98 116.66 115.72 1kg1 n ARG 4 Ca 0.03 -4.61 -0.57 0.00 -1.00 0.00 0.00 57.85 51.71 1kg1 n ARG 4 Cb 0.57 -2.48 -0.09 0.00 -1.05 0.00 0.00 32.46 29.42 1kg1 n ARG 4 CO 0.00 0.00 0.00 0.66 -0.01 0.00 0.00 177.63 178.28 1kg1 n TYR 5 N 0.81 1.41 -4.17 2.89 4.02 -1.26 -4.65 117.16 116.21 1kg1 n TYR 5 Ca 0.33 0.93 -0.13 0.00 -0.01 0.00 0.00 57.90 59.01 1kg1 n TYR 5 Cb 0.31 -1.89 -0.08 0.00 -0.02 0.00 0.00 39.34 37.66 1kg1 n TYR 5 CO 0.00 0.00 0.00 -0.08 -1.01 0.00 0.00 176.86 175.77 1kg1 s THR 6 N 2.91 0.00 -0.22 -0.72 -1.32 -0.48 -4.94 115.64 110.87 1kg1 s THR 6 Ca 0.91 -1.87 -0.20 0.00 -1.21 0.00 0.00 61.69 59.31 1kg1 s THR 6 Cb -1.27 -2.47 -0.03 0.00 -1.51 0.00 0.00 72.50 67.23 1kg1 s THR 6 CO 0.67 0.00 0.59 -0.76 -2.21 0.00 0.00 174.62 172.92 1kg1 s LEU 7 N -3.18 4.11 0.22 9.08 1.02 -1.26 0.31 118.68 128.97 1kg1 s LEU 7 Ca 0.36 0.74 -0.00 0.00 0.02 0.00 0.00 54.13 55.24 1kg1 s LEU 7 Cb 0.04 -2.82 -0.04 0.00 0.02 0.00 0.00 46.19 43.39 1kg1 s LEU 7 CO 0.15 -0.28 0.13 0.00 0.02 0.00 0.00 176.35 176.38 1kg1 n ASP 10 N 3.79 0.53 0.00 0.00 -0.08 -1.26 -4.04 116.55 115.49 1kg1 n ASP 10 Ca -0.16 -0.20 0.00 0.00 -1.51 0.00 0.00 54.79 52.93 1kg1 n ASP 10 Cb 0.52 0.26 0.00 0.00 2.34 0.00 0.00 41.12 44.24 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1kg1 n GLY 11 N 1.47 3.05 2.74 0.27 0.00 -1.26 -4.83 105.19 106.63 1kg1 n GLY 11 Ca 0.05 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.91 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 -1.30 -0.47 0.00 4.61 0.00 -1.26 -4.85 121.76 118.49 1kg1 s ALA 12 Ca 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1kg1 s ALA 12 Cb 0.00 -2.11 0.00 0.00 0.00 0.00 0.00 23.12 21.01 1kg1 s ALA 12 CO 0.00 -2.14 0.00 -0.11 0.00 0.00 0.00 175.76 173.51 1kg1 n LEU 13 N 3.90 0.00 0.00 0.00 7.94 -1.26 -5.10 117.00 122.48 1kg1 n LEU 13 Ca 0.15 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.05 1kg1 n LEU 13 Cb 0.47 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.42 1kg1 n LEU 13 CO 0.07 0.00 0.00 1.17 -1.11 0.00 0.00 177.39 177.52 1kg1 n LYS 14 N 0.00 0.00 -1.43 1.96 3.00 -1.26 -4.92 118.16 115.51 1kg1 n LYS 14 Ca 0.00 0.00 -0.58 0.00 -0.00 0.00 0.00 58.31 57.73 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 1.95 -0.87 -3.71 3.14 0.00 -1.26 -4.65 120.51 115.11 1kg1 n ALA 15 Ca 0.00 0.38 -0.11 0.00 0.00 0.00 0.00 53.44 53.70 1kg1 n ALA 15 Cb 0.00 -1.72 -0.03 0.00 0.00 0.00 0.00 19.45 17.70 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 4.03 0.00 -2.74 0.00 3.14 -0.05 -4.93 118.33 117.77 1kg1 n VAL 16 Ca 0.32 -1.29 -0.37 0.00 -2.96 0.00 0.00 64.34 60.04 1kg1 n VAL 16 Cb -0.05 0.72 -0.06 0.00 -1.06 0.00 0.00 33.84 33.39 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 -2.41 7.26 0.07 6.55 0.01 -1.26 0.11 113.70 124.02 1kg1 s SER 17 Ca 0.21 1.87 -0.06 0.00 1.31 0.00 0.00 55.95 59.28 1kg1 s SER 17 Cb 0.00 -2.58 -0.01 0.00 0.21 0.00 0.00 66.02 63.64 1kg1 s SER 17 CO 0.15 -0.13 0.12 0.00 0.41 0.00 0.00 173.24 173.79 1kg1 s ALA 18 N -1.62 -0.03 -0.65 1.44 0.00 0.15 -4.85 121.76 116.19 1kg1 s ALA 18 Ca 0.51 -0.72 -0.06 0.00 0.00 0.00 0.00 51.96 51.69 1kg1 s ALA 18 Cb -0.19 0.38 0.17 0.00 0.00 0.00 0.00 23.12 23.47 1kg1 s ALA 18 CO 0.24 -0.43 0.49 0.00 0.00 0.00 0.00 175.76 176.06 1kg1 s LEU 20 N 0.17 3.13 0.43 0.00 0.05 -1.26 -4.98 118.68 116.21 1kg1 s LEU 20 Ca 0.16 -0.95 0.08 0.00 0.05 0.00 0.00 54.13 53.46 1kg1 s LEU 20 Cb -0.19 -1.52 -0.01 0.00 -2.05 0.00 0.00 46.19 42.43 1kg1 s LEU 20 CO -0.04 -0.38 0.41 -1.00 -0.55 0.00 0.00 176.35 174.79 1kg1 s HIS 21 N -2.52 2.59 0.30 3.48 3.76 -1.26 -2.41 115.29 119.23 1kg1 s HIS 21 Ca 0.38 -0.52 0.11 0.00 -0.15 0.00 0.00 55.06 54.88 1kg1 s HIS 21 Cb 0.01 -2.18 0.47 0.00 1.11 0.00 0.00 32.58 31.99 1kg1 s HIS 21 CO 0.22 -0.22 1.68 1.49 -0.85 0.00 0.00 174.74 177.06 1kg1 h GLU 22 N 0.94 0.01 0.00 1.40 4.57 -1.97 -2.06 114.58 117.46 1kg1 h GLU 22 Ca -0.40 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 57.77 1kg1 h GLU 22 Cb 1.27 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.86 1kg1 h GLU 22 CO 0.56 0.54 0.00 0.43 -1.18 0.00 0.00 179.01 179.36 1kg1 n SER 23 N -3.91 0.00 -4.23 1.04 7.64 -1.26 -4.75 113.62 108.15 1kg1 n SER 23 Ca -0.01 -1.05 -0.19 0.00 1.01 0.00 0.00 58.87 58.62 1kg1 n SER 23 Cb 0.54 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.63 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 0.98 0.29 1.43 2.56 -0.78 -5.16 118.70 116.02 1kg1 s GLU 24 Ca 0.37 -1.15 0.07 0.00 0.00 0.00 0.00 54.97 54.26 1kg1 s GLU 24 Cb 0.17 -0.95 -0.06 0.00 2.00 0.00 0.00 34.13 35.29 1kg1 s GLU 24 CO 0.29 0.20 -0.07 -1.12 -0.56 0.00 0.00 175.26 174.00 1kg1 s SER 25 N -2.18 2.90 0.35 -1.70 0.01 -1.26 -4.53 113.70 107.29 1kg1 s SER 25 Ca 0.06 -1.19 0.06 0.00 1.31 0.00 0.00 55.95 56.19 1kg1 s SER 25 Cb -0.07 -0.19 -0.03 0.00 0.21 0.00 0.00 66.02 65.94 1kg1 s SER 25 CO 0.03 -0.32 0.24 0.00 0.41 0.00 0.00 173.24 173.60 1kg1 s LEU 27 N -3.43 5.29 0.41 0.00 2.96 -1.26 -4.97 118.68 117.69 1kg1 s LEU 27 Ca 0.36 -1.53 -0.25 0.00 -0.22 0.00 0.00 54.13 52.49 1kg1 s LEU 27 Cb 0.02 -2.33 -0.08 0.00 0.50 0.00 0.00 46.19 44.31 1kg1 s LEU 27 CO 0.24 -1.12 1.20 -0.69 -1.32 0.00 0.00 176.35 174.66 1kg1 s VAL 28 N 2.72 3.01 0.14 1.68 1.01 -1.26 -0.49 120.40 127.21 1kg1 s VAL 28 Ca 0.16 0.84 -0.02 0.00 0.00 0.00 0.00 61.98 62.96 1kg1 s VAL 28 Cb -0.20 -3.47 0.03 0.00 0.00 0.00 0.00 36.38 32.75 1kg1 s VAL 28 CO 0.04 0.07 0.16 -0.81 0.00 0.00 0.00 175.10 174.56 1kg1 n PRO 29 N -0.02 -0.73 -3.79 2.72 -0.04 -1.26 -4.87 135.00 127.01 1kg1 n PRO 29 Ca 0.05 -0.25 -0.12 0.00 -0.04 0.00 0.00 63.50 63.14 1kg1 n PRO 29 Cb 0.46 -0.20 -0.08 0.00 -0.04 0.00 0.00 33.50 33.64 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 -3.07 -0.08 -0.34 0.55 0.00 -0.93 -5.00 107.32 98.45 1kg1 s GLY 30 Ca 0.10 0.01 -0.06 0.00 0.00 0.00 0.00 44.72 44.77 1kg1 s GLY 30 CO 0.07 -0.19 0.10 0.99 0.00 0.00 0.00 173.10 174.07 1kg1 s ASP 31 N -1.82 5.27 -0.24 1.64 1.11 -1.26 -1.22 116.67 120.15 1kg1 s ASP 31 Ca -0.08 -1.19 -0.21 0.00 0.18 0.00 0.00 52.55 51.25 1kg1 s ASP 31 Cb -0.03 -1.85 -0.02 0.00 1.07 0.00 0.00 42.92 42.09 1kg1 s ASP 31 CO -0.01 -0.33 0.65 0.00 1.18 0.00 0.00 175.17 176.66 1kg1 s ARG 34 N -0.51 0.04 1.95 0.00 6.06 0.92 -0.41 118.95 127.00 1kg1 s ARG 34 Ca 0.08 0.38 0.00 0.00 -2.50 0.00 0.00 55.73 53.69 1kg1 s ARG 34 Cb -0.12 -0.23 0.00 0.00 0.06 0.00 0.00 34.95 34.66 1kg1 s ARG 34 CO 0.02 -0.20 0.00 0.41 -2.50 0.00 0.00 175.30 173.03 1kg1 n GLY 35 N 4.49 0.42 2.55 8.12 0.00 -1.26 0.06 105.19 119.57 1kg1 n GLY 35 Ca -0.21 0.66 -0.16 0.00 0.00 0.00 0.00 46.02 46.31 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 2.28 -3.65 1.61 2.85 -1.26 -5.06 118.16 114.93 1kg1 n LYS 36 Ca 0.00 -3.83 -0.12 0.00 -1.05 0.00 0.00 58.31 53.32 1kg1 n LYS 36 Cb 0.00 -1.75 -0.06 0.00 -0.65 0.00 0.00 35.03 32.57 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 -3.40 -0.27 0.01 -5.58 0.01 0.11 -5.18 113.70 99.41 1kg1 s SER 37 Ca 0.37 -0.10 -0.05 0.00 1.31 0.00 0.00 55.95 57.47 1kg1 s SER 37 Cb 0.42 0.44 -0.01 0.00 0.21 0.00 0.00 66.02 67.08 1kg1 s SER 37 CO -0.05 -0.73 0.09 -0.60 0.41 0.00 0.00 173.24 172.36 1kg1 s ARG 38 N -2.91 0.45 -0.15 12.44 3.52 -1.26 -0.06 118.95 130.98 1kg1 s ARG 38 Ca -0.03 -0.49 -0.10 0.00 -0.13 0.00 0.00 55.73 54.99 1kg1 s ARG 38 Cb 0.00 0.18 0.05 0.00 -1.56 0.00 0.00 34.95 33.62 1kg1 s ARG 38 CO -0.06 -0.10 0.38 -1.17 -0.81 0.00 0.00 175.30 173.54 1kg1 s LEU 39 N -1.47 0.20 -0.30 -0.88 0.20 -0.05 -4.98 118.68 111.41 1kg1 s LEU 39 Ca -0.14 0.80 -0.04 0.00 0.69 0.00 0.00 54.13 55.43 1kg1 s LEU 39 Cb -0.08 1.25 0.03 0.00 -0.43 0.00 0.00 46.19 46.96 1kg1 s LEU 39 CO 0.00 -0.17 0.04 -0.89 -0.29 0.00 0.00 176.35 175.04 1kg1 s THR 40 N 0.96 3.45 0.26 3.68 2.01 -1.26 0.81 115.64 125.55 1kg1 s THR 40 Ca -0.06 -1.05 -0.11 0.00 0.31 0.00 0.00 61.69 60.78 1kg1 s THR 40 Cb -0.07 -2.87 -0.00 0.00 0.01 0.00 0.00 72.50 69.57 1kg1 s THR 40 CO -0.08 -0.01 0.47 -1.48 -0.69 0.00 0.00 174.62 172.84 1kg1 s LEU 41 N 1.38 0.42 -0.27 4.42 0.05 -0.36 -4.94 118.68 119.38 1kg1 s LEU 41 Ca -0.01 -1.02 -0.21 0.00 0.05 0.00 0.00 54.13 52.95 1kg1 s LEU 41 Cb -0.18 1.71 -0.01 0.00 -2.05 0.00 0.00 46.19 45.65 1kg1 s LEU 41 CO 0.00 -1.16 0.65 0.00 -0.55 0.00 0.00 176.35 175.29 1kg1 s SER 43 N 1.53 -0.20 0.47 0.00 0.01 -1.26 -5.04 113.70 109.21 1kg1 s SER 43 Ca 0.27 0.35 -0.03 0.00 1.31 0.00 0.00 55.95 57.85 1kg1 s SER 43 Cb -0.15 1.40 -0.02 0.00 0.21 0.00 0.00 66.02 67.46 1kg1 s SER 43 CO 0.10 -0.29 0.74 -0.31 0.41 0.00 0.00 173.24 173.88 1kg1 s TYR 44 N 2.63 3.44 0.00 2.43 2.02 -1.26 -2.73 117.35 123.88 1kg1 s TYR 44 Ca 0.15 0.59 0.00 0.00 -0.37 0.00 0.00 57.07 57.43 1kg1 s TYR 44 Cb -0.15 -2.29 0.00 0.00 -0.40 0.00 0.00 41.96 39.12 1kg1 s TYR 44 CO -0.18 -0.30 0.00 0.41 -1.57 0.00 0.00 175.55 173.91 1kg1 n GLY 45 N -2.18 0.63 2.90 0.71 0.00 -1.23 -4.66 105.19 101.35 1kg1 n GLY 45 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1kg1 n GLY 45 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1kg1 n GLU 46 N 0.00 0.00 -0.92 1.61 0.28 -1.26 -4.67 120.64 115.68 1kg1 n GLU 46 Ca 0.00 0.00 -0.13 0.00 -0.16 0.00 0.00 57.16 56.87 1kg1 n GLU 46 Cb 0.00 -0.92 -0.14 0.00 1.43 0.00 0.00 31.44 31.81 1kg1 n GLU 46 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1kg1 n GLY 47 N 2.68 2.90 0.00 -1.84 0.00 -1.26 -4.13 105.19 103.54 1kg1 n GLY 47 Ca 0.04 -1.11 0.00 0.00 0.00 0.00 0.00 46.02 44.95 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 2.64 -1.33 0.00 -0.02 0.00 -1.26 -5.18 105.19 100.04 1kg1 n GLY 48 Ca 0.41 0.46 0.00 0.00 0.00 0.00 0.00 46.02 46.90 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 -0.65 0.00 -1.00 1.61 5.15 -1.26 -5.06 115.26 114.05 1kg1 n ASN 49 Ca 0.00 0.00 0.11 0.00 -0.60 0.00 0.00 54.58 54.09 1kg1 n ASN 49 Cb 0.00 0.00 -0.06 0.00 -0.53 0.00 0.00 39.78 39.19 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1kg1 n GLY 50 N 0.00 -3.23 3.57 8.20 0.00 -1.26 -4.17 105.19 108.31 1kg1 n GLY 50 Ca 0.00 -1.15 -0.30 0.00 0.00 0.00 0.00 46.02 44.57 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 -4.04 2.73 0.25 1.61 2.19 -1.26 -3.52 117.98 115.94 1kg1 s PHE 51 Ca 0.00 -0.16 0.06 0.00 0.33 0.00 0.00 56.93 57.15 1kg1 s PHE 51 Cb 0.00 -1.44 -0.02 0.00 -1.31 0.00 0.00 43.02 40.25 1kg1 s PHE 51 CO 0.00 0.42 0.22 0.94 1.83 0.00 0.00 175.22 178.63 1kg1 n GLN 52 N 0.76 0.32 -5.15 10.12 0.00 -1.10 -4.78 117.38 117.54 1kg1 n GLN 52 Ca -0.14 -2.48 -0.29 0.00 -0.00 0.00 0.00 57.00 54.09 1kg1 n GLN 52 Cb 0.52 2.05 -0.16 0.00 0.00 0.00 0.00 30.24 32.66 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 -0.50 0.11 0.21 0.00 0.04 -1.26 -4.87 135.00 128.74 1kg1 s PRO 54 Ca 0.08 -0.10 -0.32 0.00 0.04 0.00 0.00 61.00 60.70 1kg1 s PRO 54 Cb -0.09 -1.75 -0.11 0.00 0.04 0.00 0.00 34.50 32.58 1kg1 s PRO 54 CO -0.00 -2.82 1.67 0.99 0.04 0.00 0.00 177.00 176.87 1kg1 s THR 55 N -3.41 2.16 0.00 1.26 2.01 -1.26 -1.16 115.64 115.25 1kg1 s THR 55 Ca 0.70 0.12 0.00 0.00 0.31 0.00 0.00 61.69 62.82 1kg1 s THR 55 Cb -0.09 -3.08 0.00 0.00 0.01 0.00 0.00 72.50 69.35 1kg1 s THR 55 CO 0.54 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.09 1kg1 n GLY 56 N 3.61 0.85 3.37 4.40 0.00 -1.26 -5.04 105.19 111.13 1kg1 n GLY 56 Ca 0.14 0.00 -0.23 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 -2.88 1.99 -0.15 1.61 2.02 -0.30 -4.65 117.35 114.98 1kg1 s TYR 57 Ca 0.00 -0.43 -0.05 0.00 -0.37 0.00 0.00 57.07 56.22 1kg1 s TYR 57 Cb 0.00 -0.97 0.07 0.00 -0.40 0.00 0.00 41.96 40.66 1kg1 s TYR 57 CO 0.00 0.42 0.31 0.50 -1.57 0.00 0.00 175.55 175.20 1kg1 s ARG 58 N -2.87 0.20 0.13 -0.62 3.52 0.46 -4.54 118.95 115.22 1kg1 s ARG 58 Ca 0.19 0.82 -0.26 0.00 -0.13 0.00 0.00 55.73 56.35 1kg1 s ARG 58 Cb -0.06 0.06 -0.15 0.00 -1.56 0.00 0.00 34.95 33.24 1kg1 s ARG 58 CO 0.08 -0.27 0.56 0.94 -0.81 0.00 0.00 175.30 175.80 1kg1 n GLN 59 N 5.30 0.00 0.00 5.12 7.27 -1.26 0.08 117.38 133.89 1kg1 n GLN 59 Ca -0.08 0.00 0.16 0.00 0.07 0.00 0.00 57.00 57.15 1kg1 n GLN 59 Cb 0.50 -0.96 0.93 0.00 2.41 0.00 0.00 30.24 33.12 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13