#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 1.73 0.63 -1.24 0.52 -1.26 -5.05 118.95 114.28 1kg1 s ARG 2 Ca 0.00 -1.81 0.00 0.00 -0.52 0.00 0.00 55.73 53.40 1kg1 s ARG 2 Cb 0.00 -1.76 0.00 0.00 0.52 0.00 0.00 34.95 33.71 1kg1 s ARG 2 CO 0.00 0.28 0.00 0.00 0.02 0.00 0.00 175.30 175.60 1kg1 s ARG 4 N -4.52 2.86 -0.94 0.00 0.52 -0.95 -4.97 118.95 110.95 1kg1 s ARG 4 Ca 0.00 -2.92 -0.29 0.00 -0.52 0.00 0.00 55.73 52.00 1kg1 s ARG 4 Cb 0.00 -3.80 -0.21 0.00 0.52 0.00 0.00 34.95 31.46 1kg1 s ARG 4 CO 0.00 -1.22 2.54 0.66 0.02 0.00 0.00 175.30 177.30 1kg1 n TYR 5 N 2.87 0.53 -4.15 -0.53 4.01 -1.26 -4.43 117.16 114.20 1kg1 n TYR 5 Ca 0.15 0.36 -0.22 0.00 -0.16 0.00 0.00 57.90 58.02 1kg1 n TYR 5 Cb 0.37 -2.24 -0.05 0.00 -0.31 0.00 0.00 39.34 37.11 1kg1 n TYR 5 CO 0.00 0.00 0.00 0.95 -0.46 0.00 0.00 176.86 177.35 1kg1 s THR 6 N 8.47 3.84 -0.21 -0.72 -4.23 0.30 -4.83 115.64 118.25 1kg1 s THR 6 Ca 1.28 -1.61 -0.16 0.00 -1.18 0.00 0.00 61.69 60.02 1kg1 s THR 6 Cb -1.19 -3.14 -0.04 0.00 1.34 0.00 0.00 72.50 69.48 1kg1 s THR 6 CO 0.46 -0.32 0.41 -0.76 -0.54 0.00 0.00 174.62 173.87 1kg1 s LEU 7 N -3.80 4.14 0.25 4.79 2.01 -1.26 0.62 118.68 125.43 1kg1 s LEU 7 Ca 0.34 0.51 0.10 0.00 0.01 0.00 0.00 54.13 55.09 1kg1 s LEU 7 Cb -0.06 -2.53 -0.05 0.00 0.01 0.00 0.00 46.19 43.56 1kg1 s LEU 7 CO 0.23 -0.11 -0.10 0.00 1.01 0.00 0.00 176.35 177.38 1kg1 n ASP 10 N 1.81 0.75 0.00 0.00 9.92 -1.26 -4.43 116.55 123.34 1kg1 n ASP 10 Ca -0.16 -0.58 0.00 0.00 -0.53 0.00 0.00 54.79 53.52 1kg1 n ASP 10 Cb 0.53 0.15 0.00 0.00 -0.64 0.00 0.00 41.12 41.16 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 1.40 2.50 2.64 0.44 0.00 -1.26 -4.77 105.19 106.15 1kg1 n GLY 11 Ca 0.10 -0.12 -0.13 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.09 -0.71 0.00 4.61 0.00 -1.26 -5.02 121.76 118.28 1kg1 s ALA 12 Ca 0.00 -1.19 0.00 0.00 0.00 0.00 0.00 51.96 50.77 1kg1 s ALA 12 Cb 0.00 -2.26 0.00 0.00 0.00 0.00 0.00 23.12 20.86 1kg1 s ALA 12 CO 0.00 -2.13 0.00 1.28 0.00 0.00 0.00 175.76 174.91 1kg1 n LEU 13 N 3.05 0.00 -3.34 0.00 4.77 -1.26 -5.13 117.00 115.09 1kg1 n LEU 13 Ca 0.22 0.00 0.02 0.00 -0.03 0.00 0.00 56.01 56.22 1kg1 n LEU 13 Cb 0.52 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.57 1kg1 n LEU 13 CO 0.03 0.00 0.82 -1.59 -1.33 0.00 0.00 177.39 175.31 1kg1 s LYS 14 N 0.00 0.14 -0.38 3.23 -2.85 -1.26 -5.05 119.74 113.57 1kg1 s LYS 14 Ca 0.00 0.33 -0.45 0.00 -1.00 0.00 0.00 55.97 54.84 1kg1 s LYS 14 Cb 0.00 0.17 -0.20 0.00 -2.06 0.00 0.00 37.83 35.74 1kg1 s LYS 14 CO 0.00 -0.04 1.49 0.00 0.10 0.00 0.00 175.35 176.89 1kg1 n ALA 15 N 4.44 -1.81 -2.45 0.59 0.00 -1.26 -4.66 120.51 115.37 1kg1 n ALA 15 Ca -0.09 0.52 -0.27 0.00 0.00 0.00 0.00 53.44 53.59 1kg1 n ALA 15 Cb 0.55 -1.90 -0.13 0.00 0.00 0.00 0.00 19.45 17.97 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 2.34 2.00 0.59 0.00 0.11 0.14 -4.88 120.40 120.70 1kg1 s VAL 16 Ca 1.02 -1.58 -0.18 0.00 -2.93 0.00 0.00 61.98 58.30 1kg1 s VAL 16 Cb -1.43 -1.77 -0.04 0.00 -1.53 0.00 0.00 36.38 31.61 1kg1 s VAL 16 CO 0.76 0.08 1.14 -0.94 -3.33 0.00 0.00 175.10 172.81 1kg1 s SER 17 N -1.82 5.43 -0.04 3.54 1.04 -1.26 -0.50 113.70 120.09 1kg1 s SER 17 Ca 0.10 2.16 -0.15 0.00 0.48 0.00 0.00 55.95 58.55 1kg1 s SER 17 Cb -0.10 -2.58 0.03 0.00 0.10 0.00 0.00 66.02 63.47 1kg1 s SER 17 CO 0.04 -1.42 0.34 0.00 0.98 0.00 0.00 173.24 173.18 1kg1 s ALA 18 N -1.91 -0.85 -1.11 5.32 0.00 0.20 -4.83 121.76 118.59 1kg1 s ALA 18 Ca 0.72 0.51 -0.12 0.00 0.00 0.00 0.00 51.96 53.07 1kg1 s ALA 18 Cb -0.24 -0.06 0.21 0.00 0.00 0.00 0.00 23.12 23.03 1kg1 s ALA 18 CO 0.32 -0.25 1.22 0.00 0.00 0.00 0.00 175.76 177.06 1kg1 s LEU 20 N 0.44 3.43 0.00 0.00 1.02 -1.26 -4.93 118.68 117.39 1kg1 s LEU 20 Ca 0.35 -0.39 0.07 0.00 0.02 0.00 0.00 54.13 54.17 1kg1 s LEU 20 Cb -0.06 -2.03 0.07 0.00 0.02 0.00 0.00 46.19 44.18 1kg1 s LEU 20 CO -0.05 0.05 0.56 1.41 0.02 0.00 0.00 176.35 178.34 1kg1 n HIS 21 N -0.49 -1.28 0.22 0.29 8.25 -1.26 -2.23 115.22 118.72 1kg1 n HIS 21 Ca -0.08 -2.21 0.07 0.00 -0.26 0.00 0.00 57.72 55.24 1kg1 n HIS 21 Cb 0.56 -0.48 0.52 0.00 1.12 0.00 0.00 29.99 31.71 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 5.08 -2.00 -0.59 114.58 116.65 1kg1 h GLU 22 Ca -0.31 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.05 1kg1 h GLU 22 Cb 1.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.49 1kg1 h GLU 22 CO 0.47 0.24 0.00 0.43 -1.00 0.00 0.00 179.01 179.16 1kg1 n SER 23 N -3.89 0.00 -4.21 1.42 7.64 -1.26 -4.76 113.62 108.56 1kg1 n SER 23 Ca -0.02 -1.01 -0.19 0.00 1.01 0.00 0.00 58.87 58.66 1kg1 n SER 23 Cb 0.33 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.41 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 0.93 -0.14 1.43 2.56 -0.23 -5.15 118.70 116.10 1kg1 s GLU 24 Ca 0.44 -1.07 -0.11 0.00 0.00 0.00 0.00 54.97 54.24 1kg1 s GLU 24 Cb 0.20 -0.97 0.04 0.00 2.00 0.00 0.00 34.13 35.41 1kg1 s GLU 24 CO 0.34 0.21 0.37 -1.54 -0.56 0.00 0.00 175.26 174.08 1kg1 s SER 25 N -1.94 -0.41 0.42 -1.70 1.04 -1.26 -4.49 113.70 105.36 1kg1 s SER 25 Ca 0.02 0.76 0.04 0.00 0.48 0.00 0.00 55.95 57.26 1kg1 s SER 25 Cb -0.09 0.72 -0.05 0.00 0.10 0.00 0.00 66.02 66.71 1kg1 s SER 25 CO 0.03 -0.15 0.04 0.00 0.98 0.00 0.00 173.24 174.13 1kg1 n LEU 27 N -0.99 2.25 -4.77 0.00 7.94 -1.26 -4.89 117.00 115.28 1kg1 n LEU 27 Ca -0.09 -2.65 -0.39 0.00 -1.11 0.00 0.00 56.01 51.77 1kg1 n LEU 27 Cb 0.67 -1.49 -0.00 0.00 0.53 0.00 0.00 43.42 43.12 1kg1 n LEU 27 CO 0.42 -2.38 0.96 0.54 -1.11 0.00 0.00 177.39 175.83 1kg1 s VAL 28 N 12.18 2.61 0.00 1.96 0.11 -1.26 0.36 120.40 136.37 1kg1 s VAL 28 Ca 0.72 0.55 0.00 0.00 -2.93 0.00 0.00 61.98 60.32 1kg1 s VAL 28 Cb 0.02 -3.32 0.00 0.00 -1.53 0.00 0.00 36.38 31.54 1kg1 s VAL 28 CO 0.18 0.08 0.00 -0.81 -3.33 0.00 0.00 175.10 171.23 1kg1 n PRO 29 N 0.14 -0.21 -3.79 1.54 -0.04 -1.26 -4.83 135.00 126.56 1kg1 n PRO 29 Ca 0.04 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.37 1kg1 n PRO 29 Cb 0.43 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.80 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 -2.42 -0.13 -0.43 0.55 0.00 -0.76 -4.99 107.32 99.14 1kg1 s GLY 30 Ca 0.00 0.38 -0.10 0.00 0.00 0.00 0.00 44.72 45.01 1kg1 s GLY 30 CO 0.00 0.22 0.28 0.99 0.00 0.00 0.00 173.10 174.59 1kg1 s ASP 31 N -0.86 5.67 -0.41 1.64 1.11 -1.26 -1.35 116.67 121.22 1kg1 s ASP 31 Ca -0.09 -1.53 -0.23 0.00 0.18 0.00 0.00 52.55 50.87 1kg1 s ASP 31 Cb -0.05 -2.00 0.02 0.00 1.07 0.00 0.00 42.92 41.96 1kg1 s ASP 31 CO 0.02 -0.56 0.78 0.00 1.18 0.00 0.00 175.17 176.60 1kg1 s ARG 34 N -1.19 0.67 1.77 0.00 3.00 -0.06 0.02 118.95 123.17 1kg1 s ARG 34 Ca 0.12 1.27 0.00 0.00 -1.00 0.00 0.00 55.73 56.12 1kg1 s ARG 34 Cb -0.10 0.31 0.00 0.00 0.00 0.00 0.00 34.95 35.16 1kg1 s ARG 34 CO 0.02 -0.16 0.00 0.41 0.00 0.00 0.00 175.30 175.57 1kg1 n GLY 35 N 4.58 1.00 1.23 8.12 0.00 -1.26 -1.37 105.19 117.48 1kg1 n GLY 35 Ca -0.18 0.43 -0.01 0.00 0.00 0.00 0.00 46.02 46.26 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 0.00 -3.85 1.61 2.85 -1.26 -5.07 118.16 112.44 1kg1 n LYS 36 Ca 0.00 -1.50 -0.22 0.00 -1.05 0.00 0.00 58.31 55.54 1kg1 n LYS 36 Cb 0.00 0.17 -0.17 0.00 -0.65 0.00 0.00 35.03 34.38 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 -1.50 1.45 0.10 -5.58 0.01 -0.47 -5.14 113.70 102.57 1kg1 s SER 37 Ca 0.18 -0.10 0.10 0.00 1.31 0.00 0.00 55.95 57.45 1kg1 s SER 37 Cb 0.21 -0.45 -0.04 0.00 0.21 0.00 0.00 66.02 65.95 1kg1 s SER 37 CO -0.09 -0.16 -0.27 0.00 0.41 0.00 0.00 173.24 173.13 1kg1 s ARG 38 N 1.74 1.55 -0.16 12.44 1.70 -1.26 -0.88 118.95 134.09 1kg1 s ARG 38 Ca 0.02 -1.26 -0.10 0.00 -0.47 0.00 0.00 55.73 53.92 1kg1 s ARG 38 Cb -0.13 -1.93 0.05 0.00 -0.57 0.00 0.00 34.95 32.38 1kg1 s ARG 38 CO -0.04 0.47 0.39 -1.17 -1.08 0.00 0.00 175.30 173.87 1kg1 s LEU 39 N -1.75 0.07 -0.32 -1.89 0.20 0.06 -4.97 118.68 110.07 1kg1 s LEU 39 Ca 0.13 0.84 -0.05 0.00 0.69 0.00 0.00 54.13 55.74 1kg1 s LEU 39 Cb -0.10 1.29 0.04 0.00 -0.43 0.00 0.00 46.19 46.99 1kg1 s LEU 39 CO 0.05 -0.18 0.06 -0.89 -0.29 0.00 0.00 176.35 175.10 1kg1 s THR 40 N 1.15 3.52 0.35 3.68 2.01 -1.26 0.69 115.64 125.77 1kg1 s THR 40 Ca -0.08 -1.16 -0.07 0.00 0.31 0.00 0.00 61.69 60.69 1kg1 s THR 40 Cb -0.07 -2.97 0.02 0.00 0.01 0.00 0.00 72.50 69.48 1kg1 s THR 40 CO -0.10 -0.12 0.56 -1.48 -0.69 0.00 0.00 174.62 172.80 1kg1 s LEU 41 N 1.36 0.67 -0.32 4.42 0.05 -0.46 -4.94 118.68 119.47 1kg1 s LEU 41 Ca -0.02 -1.34 -0.21 0.00 0.05 0.00 0.00 54.13 52.60 1kg1 s LEU 41 Cb -0.19 1.88 -0.00 0.00 -2.05 0.00 0.00 46.19 45.82 1kg1 s LEU 41 CO 0.01 -1.39 0.69 0.00 -0.55 0.00 0.00 176.35 175.11 1kg1 s SER 43 N 1.68 1.69 0.35 0.00 0.01 -1.26 -5.03 113.70 111.14 1kg1 s SER 43 Ca 0.27 -0.75 0.03 0.00 1.31 0.00 0.00 55.95 56.82 1kg1 s SER 43 Cb -0.14 0.50 -0.02 0.00 0.21 0.00 0.00 66.02 66.57 1kg1 s SER 43 CO 0.13 -0.39 0.52 -0.31 0.41 0.00 0.00 173.24 173.60 1kg1 s TYR 44 N 2.36 3.28 0.00 2.43 2.02 -1.26 -0.01 117.35 126.17 1kg1 s TYR 44 Ca 0.09 0.05 0.00 0.00 -0.37 0.00 0.00 57.07 56.84 1kg1 s TYR 44 Cb -0.14 -1.99 0.00 0.00 -0.40 0.00 0.00 41.96 39.43 1kg1 s TYR 44 CO -0.33 -0.01 0.00 0.41 -1.57 0.00 0.00 175.55 174.06 1kg1 n GLY 45 N -1.75 4.11 1.59 0.71 0.00 -1.26 -4.61 105.19 103.98 1kg1 n GLY 45 Ca -0.02 -1.01 0.02 0.00 0.00 0.00 0.00 46.02 45.01 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 -1.56 -4.09 0.00 1.61 -0.58 -1.26 -4.19 120.64 110.57 1kg1 n GLU 46 Ca 0.00 3.19 0.00 0.00 -0.42 0.00 0.00 57.16 59.93 1kg1 n GLU 46 Cb 0.00 -4.06 0.00 0.00 -0.57 0.00 0.00 31.44 26.81 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 -2.82 1.65 0.00 0.62 0.00 -1.26 -4.30 105.19 99.07 1kg1 n GLY 47 Ca -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 3.20 2.81 -0.02 0.00 -1.26 -5.02 105.19 104.90 1kg1 n GLY 48 Ca 0.00 -0.53 -0.14 0.00 0.00 0.00 0.00 46.02 45.35 1kg1 n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kg1 s ASN 49 N 0.00 1.20 0.00 1.61 2.20 -1.26 -4.87 114.94 113.82 1kg1 s ASN 49 Ca 0.00 -0.74 0.00 0.00 -0.94 0.00 0.00 52.86 51.18 1kg1 s ASN 49 Cb 0.00 0.71 0.00 0.00 -2.00 0.00 0.00 41.25 39.96 1kg1 s ASN 49 CO 0.00 -0.36 0.00 0.61 -2.94 0.00 0.00 177.10 174.41 1kg1 n GLY 50 N 5.20 1.36 3.28 0.45 0.00 -1.26 -5.07 105.19 109.14 1kg1 n GLY 50 Ca 0.00 0.11 -0.22 0.00 0.00 0.00 0.00 46.02 45.91 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 1.07 1.70 0.01 1.61 5.36 -1.26 -4.13 117.98 122.34 1kg1 s PHE 51 Ca 0.00 -0.44 -0.04 0.00 -0.96 0.00 0.00 56.93 55.49 1kg1 s PHE 51 Cb 0.00 -0.91 -0.01 0.00 -0.34 0.00 0.00 43.02 41.76 1kg1 s PHE 51 CO 0.00 0.21 0.05 -1.14 -1.46 0.00 0.00 175.22 172.88 1kg1 s GLN 52 N -2.12 0.41 -0.17 10.12 -0.44 0.99 -4.67 119.66 123.78 1kg1 s GLN 52 Ca 0.07 -0.54 -0.01 0.00 -2.50 0.00 0.00 55.36 52.39 1kg1 s GLN 52 Cb -0.09 0.16 -0.00 0.00 -1.64 0.00 0.00 33.01 31.44 1kg1 s GLN 52 CO 0.04 -0.09 -0.13 0.00 0.50 0.00 0.00 175.29 175.62 1kg1 n PRO 54 N 4.29 -1.25 -1.80 0.00 -0.04 -1.26 -4.82 135.00 130.12 1kg1 n PRO 54 Ca -0.19 -0.83 -0.41 0.00 -0.04 0.00 0.00 63.50 62.03 1kg1 n PRO 54 Cb 0.51 -0.65 -0.02 0.00 -0.04 0.00 0.00 33.50 33.30 1kg1 n PRO 54 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1kg1 s THR 55 N -2.06 2.12 0.00 0.52 2.01 -1.26 -1.35 115.64 115.62 1kg1 s THR 55 Ca 0.32 0.10 0.00 0.00 0.31 0.00 0.00 61.69 62.42 1kg1 s THR 55 Cb -0.02 -3.06 0.00 0.00 0.01 0.00 0.00 72.50 69.43 1kg1 s THR 55 CO 0.23 0.02 0.00 0.61 -0.69 0.00 0.00 174.62 174.79 1kg1 n GLY 56 N 2.15 0.82 3.20 4.40 0.00 -1.26 -5.02 105.19 109.48 1kg1 n GLY 56 Ca 0.08 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.23 1.53 -0.18 1.61 2.02 -0.45 -4.50 117.35 114.15 1kg1 s TYR 57 Ca 0.00 -0.36 -0.05 0.00 -0.37 0.00 0.00 57.07 56.29 1kg1 s TYR 57 Cb 0.00 -0.92 0.06 0.00 -0.40 0.00 0.00 41.96 40.71 1kg1 s TYR 57 CO 0.00 0.06 0.09 1.03 -1.57 0.00 0.00 175.55 175.16 1kg1 s ARG 58 N -1.11 0.09 -0.18 -0.62 0.52 0.10 -4.48 118.95 113.27 1kg1 s ARG 58 Ca 0.05 -0.12 -0.33 0.00 -0.52 0.00 0.00 55.73 54.81 1kg1 s ARG 58 Cb -0.08 -1.81 -0.15 0.00 0.52 0.00 0.00 34.95 33.43 1kg1 s ARG 58 CO 0.01 -0.69 1.00 0.00 0.02 0.00 0.00 175.30 175.65 1kg1 n GLN 59 N 5.27 0.00 0.00 3.54 10.64 -1.26 -1.18 117.38 134.39 1kg1 n GLN 59 Ca -0.07 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.25 1kg1 n GLN 59 Cb 0.49 -1.14 0.92 0.00 -0.86 0.00 0.00 30.24 29.65 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23