#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 1.35 0.89 -1.24 1.81 -1.26 -5.12 118.95 115.38 1kg1 s ARG 2 Ca 0.00 -1.66 -0.17 0.00 -1.72 0.00 0.00 55.73 52.18 1kg1 s ARG 2 Cb 0.00 -0.81 -0.13 0.00 -0.45 0.00 0.00 34.95 33.56 1kg1 s ARG 2 CO 0.00 -0.01 -0.51 0.00 -0.68 0.00 0.00 175.30 174.10 1kg1 s ARG 4 N -1.98 3.10 -0.30 0.00 1.81 -0.93 -4.96 118.95 115.69 1kg1 s ARG 4 Ca 0.46 -2.62 -0.38 0.00 -1.72 0.00 0.00 55.73 51.47 1kg1 s ARG 4 Cb -0.25 -4.05 -0.14 0.00 -0.45 0.00 0.00 34.95 30.06 1kg1 s ARG 4 CO 0.77 -1.23 1.96 0.66 -0.68 0.00 0.00 175.30 176.78 1kg1 n TYR 5 N 3.50 1.85 -4.49 -0.53 4.01 -1.26 -4.33 117.16 115.91 1kg1 n TYR 5 Ca 0.12 0.40 -0.24 0.00 -0.16 0.00 0.00 57.90 58.02 1kg1 n TYR 5 Cb 0.41 -2.50 -0.10 0.00 -0.31 0.00 0.00 39.34 36.84 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 5.21 2.26 -0.58 -0.72 2.01 -0.32 -4.90 115.64 118.59 1kg1 s THR 6 Ca 1.04 -2.28 -0.20 0.00 0.31 0.00 0.00 61.69 60.56 1kg1 s THR 6 Cb -0.99 -2.46 0.09 0.00 0.01 0.00 0.00 72.50 69.15 1kg1 s THR 6 CO 0.58 -0.31 0.74 -0.76 -0.69 0.00 0.00 174.62 174.18 1kg1 s LEU 7 N -3.54 5.09 0.33 4.42 1.43 -1.26 0.33 118.68 125.48 1kg1 s LEU 7 Ca 0.31 -1.21 0.08 0.00 -1.03 0.00 0.00 54.13 52.28 1kg1 s LEU 7 Cb -0.01 -2.37 -0.04 0.00 0.03 0.00 0.00 46.19 43.80 1kg1 s LEU 7 CO 0.15 -1.12 0.14 0.00 0.23 0.00 0.00 176.35 175.74 1kg1 n ASP 10 N -1.27 0.54 0.00 0.00 8.00 -0.69 -4.57 116.55 118.57 1kg1 n ASP 10 Ca -0.01 -0.10 0.00 0.00 0.71 0.00 0.00 54.79 55.39 1kg1 n ASP 10 Cb 0.54 0.22 0.00 0.00 -0.02 0.00 0.00 41.12 41.86 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1kg1 n GLY 11 N 1.44 2.75 2.55 0.44 0.00 -1.26 -4.74 105.19 106.37 1kg1 n GLY 11 Ca 0.05 -0.40 -0.13 0.00 0.00 0.00 0.00 46.02 45.54 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 0.00 0.02 -1.64 4.61 0.00 -1.26 -5.03 120.51 117.20 1kg1 n ALA 12 Ca 0.00 -2.12 0.00 0.00 0.00 0.00 0.00 53.44 51.32 1kg1 n ALA 12 Cb 0.00 -1.13 0.00 0.00 0.00 0.00 0.00 19.45 18.32 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 1.27 0.00 0.00 0.00 7.94 -1.26 -5.17 117.00 119.78 1kg1 n LEU 13 Ca 0.13 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 54.93 1kg1 n LEU 13 Cb 0.62 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 44.56 1kg1 n LEU 13 CO 0.09 0.00 0.27 0.29 -1.11 0.00 0.00 177.39 176.93 1kg1 n LYS 14 N 0.00 0.76 -3.36 1.96 4.01 -1.26 -4.98 118.16 115.29 1kg1 n LYS 14 Ca 0.00 -2.22 -0.40 0.00 -0.51 0.00 0.00 58.31 55.18 1kg1 n LYS 14 Cb 0.00 2.35 -0.09 0.00 -0.51 0.00 0.00 35.03 36.78 1kg1 n LYS 14 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1kg1 s ALA 15 N -2.34 3.53 0.52 7.82 0.00 -1.26 -1.70 121.76 128.33 1kg1 s ALA 15 Ca 0.20 -0.96 0.02 0.00 0.00 0.00 0.00 51.96 51.22 1kg1 s ALA 15 Cb -0.02 -2.81 0.00 0.00 0.00 0.00 0.00 23.12 20.29 1kg1 s ALA 15 CO 0.15 -0.89 0.08 0.54 0.00 0.00 0.00 175.76 175.64 1kg1 s VAL 16 N 2.12 1.22 -0.33 0.00 0.11 0.60 -4.87 120.40 119.26 1kg1 s VAL 16 Ca 0.15 -1.90 -0.16 0.00 -2.93 0.00 0.00 61.98 57.15 1kg1 s VAL 16 Cb -0.16 -2.12 -0.02 0.00 -1.53 0.00 0.00 36.38 32.56 1kg1 s VAL 16 CO 0.11 0.00 0.39 -0.94 -3.33 0.00 0.00 175.10 171.33 1kg1 s SER 17 N -3.97 6.22 0.10 3.54 1.04 -1.26 -0.10 113.70 119.27 1kg1 s SER 17 Ca 0.10 -0.07 0.04 0.00 0.48 0.00 0.00 55.95 56.49 1kg1 s SER 17 Cb 0.00 -2.21 -0.04 0.00 0.10 0.00 0.00 66.02 63.87 1kg1 s SER 17 CO 0.06 -0.32 0.08 0.00 0.98 0.00 0.00 173.24 174.04 1kg1 s ALA 18 N 2.09 3.53 -1.00 5.32 0.00 0.15 -4.88 121.76 126.97 1kg1 s ALA 18 Ca 0.14 -1.07 -0.12 0.00 0.00 0.00 0.00 51.96 50.91 1kg1 s ALA 18 Cb -0.16 -1.39 0.24 0.00 0.00 0.00 0.00 23.12 21.82 1kg1 s ALA 18 CO 0.12 0.69 1.00 0.00 0.00 0.00 0.00 175.76 177.56 1kg1 s LEU 20 N -0.42 2.78 0.61 0.00 1.02 -1.26 -4.94 118.68 116.47 1kg1 s LEU 20 Ca 0.26 -0.85 0.03 0.00 0.02 0.00 0.00 54.13 53.60 1kg1 s LEU 20 Cb -0.09 -1.34 0.08 0.00 0.02 0.00 0.00 46.19 44.85 1kg1 s LEU 20 CO -0.08 0.05 0.84 -1.00 0.02 0.00 0.00 176.35 176.17 1kg1 s HIS 21 N -2.26 2.02 0.37 0.29 3.76 -1.26 -2.19 115.29 116.02 1kg1 s HIS 21 Ca 0.29 -0.33 0.11 0.00 -0.15 0.00 0.00 55.06 54.97 1kg1 s HIS 21 Cb -0.06 -2.67 0.73 0.00 1.11 0.00 0.00 32.58 31.69 1kg1 s HIS 21 CO 0.16 -1.21 1.86 0.93 -0.85 0.00 0.00 174.74 175.63 1kg1 h GLU 22 N -0.07 0.13 0.00 1.40 5.08 -1.98 -0.75 114.58 118.39 1kg1 h GLU 22 Ca -0.37 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 57.95 1kg1 h GLU 22 Cb 1.28 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1kg1 h GLU 22 CO 0.44 0.39 0.00 0.43 -1.00 0.00 0.00 179.01 179.27 1kg1 n SER 23 N -4.18 0.00 -4.37 1.42 7.64 -1.26 -4.77 113.62 108.10 1kg1 n SER 23 Ca -0.01 -1.30 -0.24 0.00 1.01 0.00 0.00 58.87 58.32 1kg1 n SER 23 Cb 0.35 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.43 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 1.38 -0.05 1.43 2.56 -0.29 -5.15 118.70 116.58 1kg1 s GLU 24 Ca 0.31 -1.46 -0.07 0.00 0.00 0.00 0.00 54.97 53.75 1kg1 s GLU 24 Cb 0.14 -1.54 0.01 0.00 2.00 0.00 0.00 34.13 34.74 1kg1 s GLU 24 CO 0.24 0.32 0.19 0.45 -0.56 0.00 0.00 175.26 175.90 1kg1 s SER 25 N -2.67 -0.15 0.37 -1.70 0.15 -1.26 -4.62 113.70 103.82 1kg1 s SER 25 Ca 0.18 0.23 0.06 0.00 0.70 0.00 0.00 55.95 57.11 1kg1 s SER 25 Cb -0.07 0.35 -0.07 0.00 -1.71 0.00 0.00 66.02 64.52 1kg1 s SER 25 CO 0.08 -0.16 0.02 0.00 1.20 0.00 0.00 173.24 174.38 1kg1 s LEU 27 N -3.60 3.11 0.45 0.00 1.98 -1.26 -4.90 118.68 114.46 1kg1 s LEU 27 Ca 0.35 0.18 -0.20 0.00 -2.89 0.00 0.00 54.13 51.57 1kg1 s LEU 27 Cb 0.09 -2.54 -0.10 0.00 0.66 0.00 0.00 46.19 44.30 1kg1 s LEU 27 CO 0.17 -3.23 0.97 -0.69 -1.89 0.00 0.00 176.35 171.68 1kg1 s VAL 28 N 12.52 4.27 0.00 1.68 1.01 -1.26 -0.11 120.40 138.51 1kg1 s VAL 28 Ca 0.86 1.37 0.00 0.00 0.00 0.00 0.00 61.98 64.21 1kg1 s VAL 28 Cb -0.13 -3.58 0.00 0.00 0.00 0.00 0.00 36.38 32.68 1kg1 s VAL 28 CO 0.12 -0.35 0.00 -0.81 0.00 0.00 0.00 175.10 174.06 1kg1 n PRO 29 N -0.83 -0.28 -3.79 2.72 -0.04 -1.26 -4.86 135.00 126.66 1kg1 n PRO 29 Ca 0.07 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.41 1kg1 n PRO 29 Cb 0.54 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.90 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 -2.49 -0.13 -0.41 0.55 0.00 -0.50 -5.00 107.32 99.35 1kg1 s GLY 30 Ca 0.00 0.38 -0.08 0.00 0.00 0.00 0.00 44.72 45.02 1kg1 s GLY 30 CO 0.00 0.21 0.23 0.99 0.00 0.00 0.00 173.10 174.53 1kg1 s ASP 31 N -0.90 5.53 -0.18 1.64 1.11 -1.26 -1.39 116.67 121.21 1kg1 s ASP 31 Ca -0.10 -1.56 -0.20 0.00 0.18 0.00 0.00 52.55 50.87 1kg1 s ASP 31 Cb -0.05 -1.94 -0.03 0.00 1.07 0.00 0.00 42.92 41.97 1kg1 s ASP 31 CO 0.03 -0.52 0.59 0.00 1.18 0.00 0.00 175.17 176.45 1kg1 s ARG 34 N -1.53 0.18 1.16 0.00 3.52 0.15 -1.13 118.95 121.30 1kg1 s ARG 34 Ca 0.21 -0.30 0.00 0.00 -0.13 0.00 0.00 55.73 55.51 1kg1 s ARG 34 Cb -0.12 -1.26 0.00 0.00 -1.56 0.00 0.00 34.95 32.01 1kg1 s ARG 34 CO 0.12 -0.90 0.00 0.41 -0.81 0.00 0.00 175.30 174.11 1kg1 n GLY 35 N 5.27 1.11 0.90 8.12 0.00 -1.26 -1.04 105.19 118.29 1kg1 n GLY 35 Ca -0.06 0.43 0.01 0.00 0.00 0.00 0.00 46.02 46.41 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 -4.00 1.61 5.02 -1.26 -5.05 118.16 114.48 1kg1 n LYS 36 Ca 0.00 -1.35 -0.23 0.00 -2.02 0.00 0.00 58.31 54.70 1kg1 n LYS 36 Cb 0.00 -0.27 -0.17 0.00 -0.02 0.00 0.00 35.03 34.57 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 -1.35 1.59 0.13 4.39 0.01 -0.20 -5.14 113.70 113.11 1kg1 s SER 37 Ca 0.13 -0.18 0.04 0.00 1.31 0.00 0.00 55.95 57.26 1kg1 s SER 37 Cb 0.15 -0.59 -0.04 0.00 0.21 0.00 0.00 66.02 65.75 1kg1 s SER 37 CO -0.07 -0.11 0.10 -0.60 0.41 0.00 0.00 173.24 172.97 1kg1 s ARG 38 N 1.47 2.86 -0.16 12.44 3.52 -1.26 0.35 118.95 138.16 1kg1 s ARG 38 Ca -0.02 -0.80 -0.07 0.00 -0.13 0.00 0.00 55.73 54.71 1kg1 s ARG 38 Cb -0.13 -2.66 0.07 0.00 -1.56 0.00 0.00 34.95 30.66 1kg1 s ARG 38 CO -0.04 0.52 0.37 -1.17 -0.81 0.00 0.00 175.30 174.17 1kg1 s LEU 39 N -2.77 -0.19 -0.23 -0.88 0.20 0.04 -4.99 118.68 109.87 1kg1 s LEU 39 Ca 0.30 0.82 -0.05 0.00 0.69 0.00 0.00 54.13 55.88 1kg1 s LEU 39 Cb -0.11 1.16 -0.02 0.00 -0.43 0.00 0.00 46.19 46.79 1kg1 s LEU 39 CO 0.22 -0.21 0.00 -0.89 -0.29 0.00 0.00 176.35 175.19 1kg1 s THR 40 N 1.84 3.75 0.37 3.68 2.01 -1.26 0.19 115.64 126.22 1kg1 s THR 40 Ca -0.06 -0.36 -0.05 0.00 0.31 0.00 0.00 61.69 61.53 1kg1 s THR 40 Cb -0.10 -2.73 0.02 0.00 0.01 0.00 0.00 72.50 69.70 1kg1 s THR 40 CO -0.11 0.39 0.56 0.18 -0.69 0.00 0.00 174.62 174.95 1kg1 n LEU 41 N 4.79 0.00 -4.36 4.42 4.77 -0.49 -4.95 117.00 121.18 1kg1 n LEU 41 Ca -0.17 -2.85 -0.36 0.00 -0.03 0.00 0.00 56.01 52.60 1kg1 n LEU 41 Cb 0.51 2.86 -0.13 0.00 -2.33 0.00 0.00 43.42 44.32 1kg1 n LEU 41 CO 0.30 -0.71 -0.34 0.00 -1.33 0.00 0.00 177.39 175.31 1kg1 s SER 43 N 1.53 -0.71 0.52 0.00 1.04 -1.26 -5.06 113.70 109.76 1kg1 s SER 43 Ca 0.06 1.29 0.09 0.00 0.48 0.00 0.00 55.95 57.86 1kg1 s SER 43 Cb -0.15 1.28 0.06 0.00 0.10 0.00 0.00 66.02 67.31 1kg1 s SER 43 CO -0.00 -0.29 0.70 -0.31 0.98 0.00 0.00 173.24 174.32 1kg1 s TYR 44 N 0.14 1.89 -0.70 5.02 2.02 -1.26 -0.98 117.35 123.48 1kg1 s TYR 44 Ca -0.01 -0.62 0.04 0.00 -0.37 0.00 0.00 57.07 56.11 1kg1 s TYR 44 Cb -0.04 -2.25 0.30 0.00 -0.40 0.00 0.00 41.96 39.57 1kg1 s TYR 44 CO 0.02 -0.87 1.03 0.41 -1.57 0.00 0.00 175.55 174.56 1kg1 n GLY 45 N -2.09 5.36 2.96 0.71 0.00 -0.25 -3.84 105.19 108.04 1kg1 n GLY 45 Ca 0.12 -2.75 -0.01 0.00 0.00 0.00 0.00 46.02 43.39 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 0.31 -1.93 -1.57 1.61 4.71 -1.26 -3.04 120.64 119.47 1kg1 n GLU 46 Ca 0.32 0.51 -0.00 0.00 -0.01 0.00 0.00 57.16 57.98 1kg1 n GLU 46 Cb 0.38 -4.96 0.00 0.00 -1.01 0.00 0.00 31.44 25.84 1kg1 n GLU 46 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1kg1 n GLY 47 N 0.84 -0.49 1.13 0.62 0.00 -1.26 -5.00 105.19 101.04 1kg1 n GLY 47 Ca -0.01 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.83 -1.80 1.95 -0.02 0.00 -1.17 -4.94 105.19 98.37 1kg1 n GLY 48 Ca 0.00 0.53 -0.19 0.00 0.00 0.00 0.00 46.02 46.36 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 -2.70 6.47 0.00 1.61 4.13 -1.26 -4.97 115.26 118.55 1kg1 n ASN 49 Ca 0.00 -3.16 0.00 0.00 1.68 0.00 0.00 54.58 53.10 1kg1 n ASN 49 Cb 0.00 -1.02 0.00 0.00 -1.54 0.00 0.00 39.78 37.22 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 0.11 1.29 3.83 7.41 0.00 -1.26 -4.46 105.19 112.11 1kg1 n GLY 50 Ca 0.35 0.58 -0.33 0.00 0.00 0.00 0.00 46.02 46.62 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 3.37 0.00 1.61 5.36 -1.26 -1.09 117.98 125.97 1kg1 s PHE 51 Ca 0.00 1.41 0.00 0.00 -0.96 0.00 0.00 56.93 57.38 1kg1 s PHE 51 Cb 0.00 -2.69 0.00 0.00 -0.34 0.00 0.00 43.02 39.99 1kg1 s PHE 51 CO 0.00 0.03 0.00 0.94 -1.46 0.00 0.00 175.22 174.73 1kg1 n GLN 52 N -0.39 0.00 0.00 10.12 0.00 -0.16 -4.51 117.38 122.45 1kg1 n GLN 52 Ca 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.05 1kg1 n GLN 52 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.77 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 -2.00 0.74 0.11 0.00 0.04 -1.26 -4.89 135.00 127.74 1kg1 s PRO 54 Ca 0.00 0.13 -0.31 0.00 0.04 0.00 0.00 61.00 60.86 1kg1 s PRO 54 Cb 0.00 -1.81 -0.10 0.00 0.04 0.00 0.00 34.50 32.64 1kg1 s PRO 54 CO 0.00 -2.44 1.71 0.99 0.04 0.00 0.00 177.00 177.30 1kg1 s THR 55 N -3.34 2.71 0.00 1.26 2.01 -1.26 -1.59 115.64 115.43 1kg1 s THR 55 Ca 0.66 0.28 0.00 0.00 0.31 0.00 0.00 61.69 62.94 1kg1 s THR 55 Cb -0.12 -3.18 0.00 0.00 0.01 0.00 0.00 72.50 69.21 1kg1 s THR 55 CO 0.54 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.08 1kg1 n GLY 56 N 4.05 0.42 3.38 4.40 0.00 -1.26 -5.06 105.19 111.12 1kg1 n GLY 56 Ca 0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 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 3.10 -0.07 1.61 1.51 -0.62 -4.16 117.35 116.71 1kg1 s TYR 57 Ca 0.00 -0.74 0.00 0.00 -1.01 0.00 0.00 57.07 55.32 1kg1 s TYR 57 Cb 0.00 -2.23 0.02 0.00 -0.11 0.00 0.00 41.96 39.64 1kg1 s TYR 57 CO 0.00 -0.49 -0.06 -0.98 -1.11 0.00 0.00 175.55 172.91 1kg1 s ARG 58 N 1.55 1.17 0.10 -0.62 3.03 -0.29 -4.66 118.95 119.23 1kg1 s ARG 58 Ca 0.05 -0.17 -0.21 0.00 2.03 0.00 0.00 55.73 57.43 1kg1 s ARG 58 Cb -0.16 -1.21 -0.12 0.00 -1.03 0.00 0.00 34.95 32.43 1kg1 s ARG 58 CO 0.02 -0.16 0.45 0.94 -1.13 0.00 0.00 175.30 175.42 1kg1 n GLN 59 N 4.50 0.00 0.00 3.89 7.27 -1.26 0.00 117.38 131.79 1kg1 n GLN 59 Ca -0.17 0.00 0.16 0.00 0.07 0.00 0.00 57.00 57.06 1kg1 n GLN 59 Cb 0.51 -0.77 0.92 0.00 2.41 0.00 0.00 30.24 33.31 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13