#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 3.02 0.10 -1.24 0.52 -1.26 -5.10 118.95 114.99 1kg1 s ARG 2 Ca 0.00 0.15 -0.11 0.00 -0.52 0.00 0.00 55.73 55.25 1kg1 s ARG 2 Cb 0.00 -2.23 0.01 0.00 0.52 0.00 0.00 34.95 33.26 1kg1 s ARG 2 CO 0.00 -0.70 0.26 0.00 0.02 0.00 0.00 175.30 174.88 1kg1 s ARG 4 N -3.73 2.26 -0.60 0.00 0.52 -1.07 -4.99 118.95 111.34 1kg1 s ARG 4 Ca 0.03 -3.04 -0.31 0.00 -0.52 0.00 0.00 55.73 51.89 1kg1 s ARG 4 Cb 0.03 -3.38 -0.17 0.00 0.52 0.00 0.00 34.95 31.95 1kg1 s ARG 4 CO -0.11 -1.21 1.98 2.48 0.02 0.00 0.00 175.30 178.46 1kg1 n TYR 5 N 2.45 0.73 -4.20 -0.53 0.18 -1.26 -4.53 117.16 110.01 1kg1 n TYR 5 Ca 0.13 0.49 -0.28 0.00 1.88 0.00 0.00 57.90 60.12 1kg1 n TYR 5 Cb 0.34 -1.92 -0.08 0.00 -0.38 0.00 0.00 39.34 37.29 1kg1 n TYR 5 CO 0.00 0.00 0.00 0.95 -2.08 0.00 0.00 176.86 175.73 1kg1 s THR 6 N 6.10 3.67 -0.49 -3.48 -4.23 0.02 -4.83 115.64 112.39 1kg1 s THR 6 Ca 1.05 -1.29 -0.21 0.00 -1.18 0.00 0.00 61.69 60.06 1kg1 s THR 6 Cb -1.14 -2.79 0.04 0.00 1.34 0.00 0.00 72.50 69.95 1kg1 s THR 6 CO 0.48 0.00 0.73 -0.76 -0.54 0.00 0.00 174.62 174.53 1kg1 s LEU 7 N -2.59 4.53 0.14 4.79 1.43 -1.26 -0.16 118.68 125.56 1kg1 s LEU 7 Ca 0.25 -0.51 0.05 0.00 -1.03 0.00 0.00 54.13 52.90 1kg1 s LEU 7 Cb -0.10 -2.69 -0.04 0.00 0.03 0.00 0.00 46.19 43.39 1kg1 s LEU 7 CO 0.17 -0.95 0.08 0.00 0.23 0.00 0.00 176.35 175.89 1kg1 n ASP 10 N -1.67 3.82 0.00 0.00 2.03 0.29 -4.58 116.55 116.44 1kg1 n ASP 10 Ca 0.01 -3.30 0.00 0.00 0.52 0.00 0.00 54.79 52.02 1kg1 n ASP 10 Cb 0.54 -0.79 0.00 0.00 -0.72 0.00 0.00 41.12 40.16 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kg1 n GLY 11 N -0.80 2.96 0.00 0.27 0.00 -1.26 -4.90 105.19 101.46 1kg1 n GLY 11 Ca 0.48 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 -0.72 0.00 0.08 4.61 0.00 -1.26 -5.02 120.51 118.19 1kg1 n ALA 12 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 1kg1 n ALA 12 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 1kg1 n ALA 12 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1kg1 n LEU 13 N 0.00 0.69 -4.62 0.00 -0.00 -1.26 -4.46 117.00 107.35 1kg1 n LEU 13 Ca 0.00 0.27 -0.43 0.00 -0.00 0.00 0.00 56.01 55.85 1kg1 n LEU 13 Cb 0.00 -0.03 -0.03 0.00 -0.00 0.00 0.00 43.42 43.36 1kg1 n LEU 13 CO 0.00 -0.12 1.56 -0.54 -0.00 0.00 0.00 177.39 178.29 1kg1 s LYS 14 N -3.35 3.55 -0.03 1.47 1.02 -1.26 -4.88 119.74 116.26 1kg1 s LYS 14 Ca -0.02 1.80 0.07 0.00 0.02 0.00 0.00 55.97 57.84 1kg1 s LYS 14 Cb 0.10 -4.18 -0.02 0.00 -0.52 0.00 0.00 37.83 33.22 1kg1 s LYS 14 CO 0.81 -1.60 -0.26 0.00 -0.92 0.00 0.00 175.35 173.38 1kg1 s ALA 15 N 6.32 2.15 0.17 5.17 0.00 -1.26 0.10 121.76 134.41 1kg1 s ALA 15 Ca 0.83 -1.09 -0.05 0.00 0.00 0.00 0.00 51.96 51.65 1kg1 s ALA 15 Cb -0.28 -0.58 -0.03 0.00 0.00 0.00 0.00 23.12 22.23 1kg1 s ALA 15 CO 0.33 0.49 0.18 0.54 0.00 0.00 0.00 175.76 177.31 1kg1 s VAL 16 N -0.47 0.06 -0.06 0.00 0.11 -0.44 -4.98 120.40 114.62 1kg1 s VAL 16 Ca 0.06 -1.71 -0.16 0.00 -2.93 0.00 0.00 61.98 57.24 1kg1 s VAL 16 Cb -0.11 -2.08 -0.05 0.00 -1.53 0.00 0.00 36.38 32.61 1kg1 s VAL 16 CO 0.00 -0.28 0.41 -0.94 -3.33 0.00 0.00 175.10 170.97 1kg1 s SER 17 N -3.04 6.72 0.05 3.54 1.04 -1.26 -0.47 113.70 120.27 1kg1 s SER 17 Ca 0.25 0.85 0.04 0.00 0.48 0.00 0.00 55.95 57.57 1kg1 s SER 17 Cb 0.05 -2.25 -0.02 0.00 0.10 0.00 0.00 66.02 63.90 1kg1 s SER 17 CO 0.04 0.20 -0.12 0.00 0.98 0.00 0.00 173.24 174.34 1kg1 s ALA 18 N -0.35 0.95 -1.19 5.32 0.00 0.78 -4.94 121.76 122.33 1kg1 s ALA 18 Ca 0.23 -0.83 -0.14 0.00 0.00 0.00 0.00 51.96 51.22 1kg1 s ALA 18 Cb -0.16 -0.08 0.17 0.00 0.00 0.00 0.00 23.12 23.05 1kg1 s ALA 18 CO 0.11 0.12 1.41 0.00 0.00 0.00 0.00 175.76 177.41 1kg1 s LEU 20 N 1.55 4.23 0.54 0.00 0.20 -1.26 -4.92 118.68 119.01 1kg1 s LEU 20 Ca 0.42 0.06 0.09 0.00 0.69 0.00 0.00 54.13 55.39 1kg1 s LEU 20 Cb -0.03 -2.79 0.06 0.00 -0.43 0.00 0.00 46.19 43.00 1kg1 s LEU 20 CO -0.00 -0.00 0.67 -1.00 -0.29 0.00 0.00 176.35 175.73 1kg1 s HIS 21 N -1.87 1.72 0.32 5.38 3.76 -1.26 -2.59 115.29 120.75 1kg1 s HIS 21 Ca 0.34 -0.68 0.15 0.00 -0.15 0.00 0.00 55.06 54.71 1kg1 s HIS 21 Cb -0.10 -2.18 0.71 0.00 1.11 0.00 0.00 32.58 32.12 1kg1 s HIS 21 CO 0.28 -0.87 1.79 1.49 -0.85 0.00 0.00 174.74 176.57 1kg1 h GLU 22 N 0.39 0.00 0.00 1.40 4.22 -1.98 -1.65 114.58 116.96 1kg1 h GLU 22 Ca -0.33 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.11 1kg1 h GLU 22 Cb 1.29 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.54 1kg1 h GLU 22 CO 0.45 0.40 0.00 0.43 -2.18 0.00 0.00 179.01 178.11 1kg1 n SER 23 N -3.88 0.00 -4.32 1.04 7.64 -1.26 -4.76 113.62 108.08 1kg1 n SER 23 Ca -0.01 -1.18 -0.22 0.00 1.01 0.00 0.00 58.87 58.46 1kg1 n SER 23 Cb 0.45 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 1.24 -0.08 1.43 2.56 -0.62 -5.15 118.70 116.09 1kg1 s GLU 24 Ca 0.34 -1.36 -0.05 0.00 0.00 0.00 0.00 54.97 53.90 1kg1 s GLU 24 Cb 0.16 -1.33 0.03 0.00 2.00 0.00 0.00 34.13 34.98 1kg1 s GLU 24 CO 0.26 0.28 0.19 -1.54 -0.56 0.00 0.00 175.26 173.89 1kg1 s SER 25 N -2.51 -0.19 0.46 -1.70 1.04 -1.26 -4.63 113.70 104.90 1kg1 s SER 25 Ca 0.14 0.40 0.03 0.00 0.48 0.00 0.00 55.95 57.00 1kg1 s SER 25 Cb -0.07 0.35 -0.04 0.00 0.10 0.00 0.00 66.02 66.36 1kg1 s SER 25 CO 0.06 -0.11 0.02 0.00 0.98 0.00 0.00 173.24 174.19 1kg1 s LEU 27 N -3.77 3.18 0.34 0.00 1.98 -1.26 -4.94 118.68 114.20 1kg1 s LEU 27 Ca 0.19 -0.74 -0.27 0.00 -2.89 0.00 0.00 54.13 50.42 1kg1 s LEU 27 Cb 0.05 -2.56 -0.09 0.00 0.66 0.00 0.00 46.19 44.25 1kg1 s LEU 27 CO 0.10 -2.71 1.08 0.54 -1.89 0.00 0.00 176.35 173.47 1kg1 s VAL 28 N 9.91 3.59 0.06 1.68 0.11 -1.26 -0.24 120.40 134.26 1kg1 s VAL 28 Ca 0.69 1.40 -0.01 0.00 -2.93 0.00 0.00 61.98 61.13 1kg1 s VAL 28 Cb -0.06 -3.82 0.02 0.00 -1.53 0.00 0.00 36.38 30.99 1kg1 s VAL 28 CO -0.01 0.19 0.07 -0.81 -3.33 0.00 0.00 175.10 171.21 1kg1 n PRO 29 N 0.56 -0.60 -3.77 1.54 -0.04 -1.26 -4.87 135.00 126.56 1kg1 n PRO 29 Ca 0.02 -0.11 -0.13 0.00 -0.04 0.00 0.00 63.50 63.24 1kg1 n PRO 29 Cb 0.47 -0.09 -0.09 0.00 -0.04 0.00 0.00 33.50 33.75 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 -0.15 -0.35 0.55 0.00 -0.62 -5.00 107.32 98.85 1kg1 s GLY 30 Ca 0.04 0.37 -0.09 0.00 0.00 0.00 0.00 44.72 45.04 1kg1 s GLY 30 CO 0.03 0.18 0.17 0.99 0.00 0.00 0.00 173.10 174.47 1kg1 s ASP 31 N -1.10 5.57 -0.20 1.64 1.11 -1.26 -1.47 116.67 120.95 1kg1 s ASP 31 Ca -0.12 -0.98 -0.21 0.00 0.18 0.00 0.00 52.55 51.42 1kg1 s ASP 31 Cb -0.05 -1.97 -0.02 0.00 1.07 0.00 0.00 42.92 41.95 1kg1 s ASP 31 CO 0.03 -0.34 0.63 0.00 1.18 0.00 0.00 175.17 176.68 1kg1 s ARG 34 N -0.27 0.92 1.30 0.00 3.52 0.11 -0.95 118.95 123.59 1kg1 s ARG 34 Ca 0.08 -1.03 0.00 0.00 -0.13 0.00 0.00 55.73 54.65 1kg1 s ARG 34 Cb -0.12 -2.23 0.00 0.00 -1.56 0.00 0.00 34.95 31.04 1kg1 s ARG 34 CO 0.02 -0.86 0.00 0.41 -0.81 0.00 0.00 175.30 174.05 1kg1 n GLY 35 N 4.79 0.91 0.37 8.12 0.00 -1.26 -0.55 105.19 117.58 1kg1 n GLY 35 Ca -0.04 0.50 0.03 0.00 0.00 0.00 0.00 46.02 46.50 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 0.39 -4.43 1.61 5.02 -1.26 -5.07 118.16 114.42 1kg1 n LYS 36 Ca 0.00 -1.48 -0.25 0.00 -2.02 0.00 0.00 58.31 54.56 1kg1 n LYS 36 Cb 0.00 -0.80 -0.10 0.00 -0.02 0.00 0.00 35.03 34.11 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 -1.57 3.67 0.01 4.39 0.01 0.29 -5.15 113.70 115.36 1kg1 s SER 37 Ca 0.10 -0.92 0.01 0.00 1.31 0.00 0.00 55.95 56.45 1kg1 s SER 37 Cb 0.09 -0.36 -0.01 0.00 0.21 0.00 0.00 66.02 65.94 1kg1 s SER 37 CO 0.01 0.07 -0.04 -0.60 0.41 0.00 0.00 173.24 173.09 1kg1 s ARG 38 N -3.22 0.29 -0.04 12.44 3.52 -1.26 0.04 118.95 130.71 1kg1 s ARG 38 Ca 0.27 -0.39 -0.14 0.00 -0.13 0.00 0.00 55.73 55.35 1kg1 s ARG 38 Cb -0.06 -0.10 0.02 0.00 -1.56 0.00 0.00 34.95 33.25 1kg1 s ARG 38 CO 0.14 0.01 0.30 -1.17 -0.81 0.00 0.00 175.30 173.77 1kg1 s LEU 39 N -0.82 0.88 -0.16 -0.88 0.20 0.16 -4.98 118.68 113.08 1kg1 s LEU 39 Ca -0.07 0.18 0.01 0.00 0.69 0.00 0.00 54.13 54.94 1kg1 s LEU 39 Cb -0.06 1.19 0.00 0.00 -0.43 0.00 0.00 46.19 46.90 1kg1 s LEU 39 CO -0.00 -0.37 -0.17 -0.89 -0.29 0.00 0.00 176.35 174.63 1kg1 s THR 40 N -1.02 2.47 0.35 3.68 2.01 -1.26 0.11 115.64 121.98 1kg1 s THR 40 Ca -0.11 -0.83 -0.05 0.00 0.31 0.00 0.00 61.69 61.01 1kg1 s THR 40 Cb -0.05 -2.03 0.01 0.00 0.01 0.00 0.00 72.50 70.44 1kg1 s THR 40 CO 0.03 0.52 0.53 -0.76 -0.69 0.00 0.00 174.62 174.25 1kg1 s LEU 41 N 0.93 0.83 -0.24 4.42 1.43 -0.54 -4.98 118.68 120.51 1kg1 s LEU 41 Ca -0.04 -1.41 -0.05 0.00 -1.03 0.00 0.00 54.13 51.60 1kg1 s LEU 41 Cb -0.15 1.71 -0.01 0.00 0.03 0.00 0.00 46.19 47.77 1kg1 s LEU 41 CO -0.03 -1.36 -0.00 0.00 0.23 0.00 0.00 176.35 175.19 1kg1 s SER 43 N 1.50 -0.45 0.46 0.00 0.15 -1.26 -4.87 113.70 109.23 1kg1 s SER 43 Ca 0.05 0.84 0.07 0.00 0.70 0.00 0.00 55.95 57.61 1kg1 s SER 43 Cb -0.15 0.86 -0.01 0.00 -1.71 0.00 0.00 66.02 65.01 1kg1 s SER 43 CO -0.01 -0.19 0.32 -0.31 1.20 0.00 0.00 173.24 174.26 1kg1 s TYR 44 N 0.10 2.33 -0.79 3.44 1.51 -1.26 -1.66 117.35 121.01 1kg1 s TYR 44 Ca -0.01 -0.64 0.00 0.00 -1.01 0.00 0.00 57.07 55.41 1kg1 s TYR 44 Cb -0.03 -2.02 0.00 0.00 -0.11 0.00 0.00 41.96 39.79 1kg1 s TYR 44 CO 0.01 -0.14 0.00 0.41 -1.11 0.00 0.00 175.55 174.72 1kg1 n GLY 45 N -1.52 -0.62 1.56 0.71 0.00 0.52 -3.96 105.19 101.87 1kg1 n GLY 45 Ca 0.00 -0.56 0.05 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 -3.87 -0.94 1.61 -0.58 -1.26 -3.68 120.64 111.91 1kg1 n GLU 46 Ca 0.00 3.05 -0.11 0.00 -0.42 0.00 0.00 57.16 59.68 1kg1 n GLU 46 Cb 0.00 -3.95 -0.15 0.00 -0.57 0.00 0.00 31.44 26.77 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 -3.08 2.96 0.00 0.62 0.00 -1.26 -4.49 105.19 99.94 1kg1 n GLY 47 Ca -0.03 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 44.93 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 2.34 -1.17 2.90 -0.02 0.00 -1.26 -5.12 105.19 102.87 1kg1 n GLY 48 Ca 0.38 0.68 -0.10 0.00 0.00 0.00 0.00 46.02 46.98 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 2.00 0.38 -0.25 1.61 3.84 -1.26 -4.99 114.94 116.27 1kg1 s ASN 49 Ca 0.00 -0.03 -0.29 0.00 0.21 0.00 0.00 52.86 52.76 1kg1 s ASN 49 Cb 0.00 1.07 0.17 0.00 -0.55 0.00 0.00 41.25 41.94 1kg1 s ASN 49 CO 0.00 -0.32 1.23 -0.83 -2.79 0.00 0.00 177.10 174.39 1kg1 s GLY 50 N 2.53 -0.00 0.54 1.21 0.00 -1.24 -5.05 107.32 105.32 1kg1 s GLY 50 Ca 0.12 2.67 -0.20 0.00 0.00 0.00 0.00 44.72 47.31 1kg1 s GLY 50 CO -0.21 1.25 1.14 -0.12 0.00 0.00 0.00 173.10 175.16 1kg1 s PHE 51 N -0.80 2.66 0.34 1.90 5.36 -1.26 -0.36 117.98 125.82 1kg1 s PHE 51 Ca 0.05 1.54 0.02 0.00 -0.96 0.00 0.00 56.93 57.58 1kg1 s PHE 51 Cb -0.02 -3.31 -0.01 0.00 -0.34 0.00 0.00 43.02 39.35 1kg1 s PHE 51 CO -0.06 -1.62 0.07 0.94 -1.46 0.00 0.00 175.22 173.09 1kg1 n GLN 52 N -1.28 0.83 -4.12 10.12 7.27 -0.66 -4.63 117.38 124.91 1kg1 n GLN 52 Ca 0.12 -2.68 -0.14 0.00 0.07 0.00 0.00 57.00 54.36 1kg1 n GLN 52 Cb 0.51 1.15 -0.11 0.00 2.41 0.00 0.00 30.24 34.19 1kg1 n GLN 52 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1kg1 s PRO 54 N -2.13 0.78 0.16 0.00 0.04 -1.26 -4.91 135.00 127.68 1kg1 s PRO 54 Ca -0.03 0.15 -0.31 0.00 0.04 0.00 0.00 61.00 60.85 1kg1 s PRO 54 Cb -0.07 -1.81 -0.10 0.00 0.04 0.00 0.00 34.50 32.56 1kg1 s PRO 54 CO 0.00 -2.42 1.56 -0.08 0.04 0.00 0.00 177.00 176.10 1kg1 s THR 55 N -3.32 2.69 0.00 1.26 -1.32 -1.26 -1.48 115.64 112.21 1kg1 s THR 55 Ca 0.66 0.48 0.00 0.00 -1.21 0.00 0.00 61.69 61.62 1kg1 s THR 55 Cb -0.13 -3.31 0.00 0.00 -1.51 0.00 0.00 72.50 67.55 1kg1 s THR 55 CO 0.54 0.04 0.00 0.61 -2.21 0.00 0.00 174.62 173.59 1kg1 n GLY 56 N 3.75 0.91 3.60 6.08 0.00 -1.26 -5.04 105.19 113.22 1kg1 n GLY 56 Ca 0.14 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.77 2.58 -0.17 1.61 1.51 -0.55 -4.74 117.35 114.83 1kg1 s TYR 57 Ca 0.00 -0.27 -0.07 0.00 -1.01 0.00 0.00 57.07 55.72 1kg1 s TYR 57 Cb 0.00 -1.17 0.07 0.00 -0.11 0.00 0.00 41.96 40.75 1kg1 s TYR 57 CO 0.00 0.63 0.38 1.03 -1.11 0.00 0.00 175.55 176.48 1kg1 s ARG 58 N -3.64 0.32 0.22 -0.62 0.52 -0.12 -4.66 118.95 110.96 1kg1 s ARG 58 Ca 0.31 0.85 -0.23 0.00 -0.52 0.00 0.00 55.73 56.15 1kg1 s ARG 58 Cb -0.06 0.09 -0.14 0.00 0.52 0.00 0.00 34.95 35.37 1kg1 s ARG 58 CO 0.19 -0.21 0.36 0.94 0.02 0.00 0.00 175.30 176.59 1kg1 n GLN 59 N 4.80 0.00 0.00 3.54 7.27 -1.26 0.01 117.38 131.74 1kg1 n GLN 59 Ca -0.16 0.00 0.16 0.00 0.07 0.00 0.00 57.00 57.07 1kg1 n GLN 59 Cb 0.52 -0.86 0.94 0.00 2.41 0.00 0.00 30.24 33.25 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13