#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kg1 n ARG 2 N 0.00 0.00 -0.79 -1.24 1.85 -1.26 -5.15 116.66 110.07 1kg1 n ARG 2 Ca 0.00 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.53 1kg1 n ARG 2 Cb 0.00 0.00 0.14 0.00 -1.05 0.00 0.00 32.46 31.55 1kg1 n ARG 2 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1kg1 s ARG 4 N -4.16 3.17 -0.47 0.00 6.06 -0.93 -4.94 118.95 117.67 1kg1 s ARG 4 Ca 0.64 -2.54 -0.44 0.00 -2.50 0.00 0.00 55.73 50.90 1kg1 s ARG 4 Cb -0.24 -4.12 -0.18 0.00 0.06 0.00 0.00 34.95 30.47 1kg1 s ARG 4 CO 0.60 -1.24 1.92 0.66 -2.50 0.00 0.00 175.30 174.74 1kg1 n TYR 5 N 3.68 1.49 -4.39 5.12 4.01 -1.26 -4.44 117.16 121.37 1kg1 n TYR 5 Ca 0.12 0.84 -0.25 0.00 -0.16 0.00 0.00 57.90 58.45 1kg1 n TYR 5 Cb 0.43 -2.30 -0.09 0.00 -0.31 0.00 0.00 39.34 37.06 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 4.84 2.42 -0.42 -0.72 2.01 -0.29 -4.90 115.64 118.59 1kg1 s THR 6 Ca 1.12 -1.98 -0.12 0.00 0.31 0.00 0.00 61.69 61.02 1kg1 s THR 6 Cb -1.41 -2.83 0.05 0.00 0.01 0.00 0.00 72.50 68.32 1kg1 s THR 6 CO 0.70 -0.14 0.28 -0.76 -0.69 0.00 0.00 174.62 174.01 1kg1 s LEU 7 N -3.72 5.12 0.23 4.42 1.02 -1.26 0.32 118.68 124.80 1kg1 s LEU 7 Ca 0.35 -1.21 0.11 0.00 0.02 0.00 0.00 54.13 53.40 1kg1 s LEU 7 Cb 0.02 -2.07 -0.05 0.00 0.02 0.00 0.00 46.19 44.12 1kg1 s LEU 7 CO 0.19 -0.50 -0.16 0.00 0.02 0.00 0.00 176.35 175.90 1kg1 n ASP 10 N -2.11 0.69 0.00 0.00 8.00 -0.61 -4.40 116.55 118.12 1kg1 n ASP 10 Ca -0.01 -0.52 0.00 0.00 0.71 0.00 0.00 54.79 54.97 1kg1 n ASP 10 Cb 0.56 0.12 0.00 0.00 -0.02 0.00 0.00 41.12 41.77 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 1.40 2.39 2.54 0.44 0.00 -1.26 -4.69 105.19 106.02 1kg1 n GLY 11 Ca 0.10 -0.16 -0.14 0.00 0.00 0.00 0.00 46.02 45.82 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 -1.65 4.61 0.00 -1.26 -4.93 120.51 117.29 1kg1 n ALA 12 Ca 0.00 -2.13 0.00 0.00 0.00 0.00 0.00 53.44 51.31 1kg1 n ALA 12 Cb 0.00 -1.14 0.00 0.00 0.00 0.00 0.00 19.45 18.31 1kg1 n ALA 12 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1kg1 n LEU 13 N 1.40 0.00 0.00 0.00 4.77 -1.26 -5.17 117.00 116.74 1kg1 n LEU 13 Ca 0.13 0.00 -0.08 0.00 -0.03 0.00 0.00 56.01 56.03 1kg1 n LEU 13 Cb 0.61 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.69 1kg1 n LEU 13 CO 0.09 0.00 0.16 0.29 -1.33 0.00 0.00 177.39 176.61 1kg1 n LYS 14 N 0.00 0.52 -3.87 3.23 5.02 -1.26 -4.98 118.16 116.82 1kg1 n LYS 14 Ca 0.00 -1.70 -0.35 0.00 -2.02 0.00 0.00 58.31 54.24 1kg1 n LYS 14 Cb 0.00 1.73 -0.10 0.00 -0.02 0.00 0.00 35.03 36.65 1kg1 n LYS 14 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1kg1 s ALA 15 N -2.18 3.49 0.28 7.82 0.00 -1.26 -1.57 121.76 128.34 1kg1 s ALA 15 Ca 0.16 -0.79 0.02 0.00 0.00 0.00 0.00 51.96 51.36 1kg1 s ALA 15 Cb -0.01 -2.06 -0.05 0.00 0.00 0.00 0.00 23.12 21.01 1kg1 s ALA 15 CO 0.12 0.06 0.12 0.54 0.00 0.00 0.00 175.76 176.60 1kg1 s VAL 16 N 0.58 0.52 -0.06 0.00 0.11 -0.28 -4.96 120.40 116.31 1kg1 s VAL 16 Ca 0.05 -2.00 -0.17 0.00 -2.93 0.00 0.00 61.98 56.93 1kg1 s VAL 16 Cb -0.12 -2.59 -0.05 0.00 -1.53 0.00 0.00 36.38 32.08 1kg1 s VAL 16 CO 0.01 0.00 0.45 -0.44 -3.33 0.00 0.00 175.10 171.79 1kg1 s SER 17 N -3.36 6.75 0.20 3.54 0.01 -1.26 -0.63 113.70 118.95 1kg1 s SER 17 Ca 0.36 0.89 0.08 0.00 1.31 0.00 0.00 55.95 58.59 1kg1 s SER 17 Cb 0.07 -2.27 -0.05 0.00 0.21 0.00 0.00 66.02 63.98 1kg1 s SER 17 CO 0.15 0.14 -0.16 0.00 0.41 0.00 0.00 173.24 173.79 1kg1 s ALA 18 N -0.13 2.06 -0.83 1.44 0.00 0.15 -4.94 121.76 119.51 1kg1 s ALA 18 Ca 0.25 -1.63 -0.13 0.00 0.00 0.00 0.00 51.96 50.44 1kg1 s ALA 18 Cb -0.16 -0.12 0.22 0.00 0.00 0.00 0.00 23.12 23.06 1kg1 s ALA 18 CO 0.12 0.12 0.76 0.00 0.00 0.00 0.00 175.76 176.76 1kg1 s LEU 20 N 0.10 2.52 0.00 0.00 0.05 -1.26 -4.97 118.68 115.12 1kg1 s LEU 20 Ca 0.18 -1.24 0.03 0.00 0.05 0.00 0.00 54.13 53.15 1kg1 s LEU 20 Cb -0.10 -0.69 0.03 0.00 -2.05 0.00 0.00 46.19 43.38 1kg1 s LEU 20 CO -0.09 -0.37 0.23 1.41 -0.55 0.00 0.00 176.35 176.98 1kg1 n HIS 21 N -0.68 0.14 0.21 3.48 8.25 -1.26 -2.20 115.22 123.16 1kg1 n HIS 21 Ca -0.05 -2.36 0.08 0.00 -0.26 0.00 0.00 57.72 55.13 1kg1 n HIS 21 Cb 0.64 -0.39 0.45 0.00 1.12 0.00 0.00 29.99 31.81 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 4.39 -1.99 -1.65 114.58 114.91 1kg1 h GLU 22 Ca -0.37 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.33 1kg1 h GLU 22 Cb 1.25 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.90 1kg1 h GLU 22 CO 0.60 0.29 0.00 0.43 -1.16 0.00 0.00 179.01 179.17 1kg1 n SER 23 N -3.62 0.00 -4.24 1.42 7.64 -1.26 -4.78 113.62 108.79 1kg1 n SER 23 Ca -0.01 -0.85 -0.16 0.00 1.01 0.00 0.00 58.87 58.86 1kg1 n SER 23 Cb 0.42 -0.04 -0.11 0.00 -1.01 0.00 0.00 64.21 63.47 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 -2.08 1.01 0.26 1.43 2.56 -0.62 -5.16 118.70 116.10 1kg1 s GLU 24 Ca 0.44 -1.30 0.01 0.00 0.00 0.00 0.00 54.97 54.12 1kg1 s GLU 24 Cb 0.21 -0.76 -0.04 0.00 2.00 0.00 0.00 34.13 35.53 1kg1 s GLU 24 CO 0.37 0.13 0.12 -1.54 -0.56 0.00 0.00 175.26 173.78 1kg1 s SER 25 N -2.69 1.06 0.30 -1.70 1.04 -1.26 -4.51 113.70 105.93 1kg1 s SER 25 Ca 0.11 -1.44 -0.10 0.00 0.48 0.00 0.00 55.95 55.00 1kg1 s SER 25 Cb -0.02 0.28 0.01 0.00 0.10 0.00 0.00 66.02 66.38 1kg1 s SER 25 CO 0.02 -0.80 0.52 0.00 0.98 0.00 0.00 173.24 173.96 1kg1 s LEU 27 N -3.09 3.09 0.32 0.00 1.98 -1.26 -4.92 118.68 114.79 1kg1 s LEU 27 Ca 0.24 -0.15 -0.27 0.00 -2.89 0.00 0.00 54.13 51.06 1kg1 s LEU 27 Cb -0.01 -2.55 -0.10 0.00 0.66 0.00 0.00 46.19 44.19 1kg1 s LEU 27 CO 0.13 -3.12 0.98 -0.69 -1.89 0.00 0.00 176.35 171.75 1kg1 s VAL 28 N 11.83 4.03 0.12 1.68 1.01 -1.26 -0.20 120.40 137.61 1kg1 s VAL 28 Ca 0.80 1.76 -0.02 0.00 0.00 0.00 0.00 61.98 64.52 1kg1 s VAL 28 Cb -0.10 -4.01 0.03 0.00 0.00 0.00 0.00 36.38 32.30 1kg1 s VAL 28 CO 0.07 0.21 0.13 -0.81 0.00 0.00 0.00 175.10 174.70 1kg1 n PRO 29 N 0.69 -0.68 -3.77 2.72 -0.04 -1.26 -4.90 135.00 127.76 1kg1 n PRO 29 Ca 0.01 -0.21 -0.12 0.00 -0.04 0.00 0.00 63.50 63.14 1kg1 n PRO 29 Cb 0.49 -0.17 -0.08 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 -3.02 -0.10 -0.29 0.55 0.00 -0.59 -5.01 107.32 98.85 1kg1 s GLY 30 Ca 0.08 0.07 0.03 0.00 0.00 0.00 0.00 44.72 44.90 1kg1 s GLY 30 CO 0.06 -0.14 -0.04 0.99 0.00 0.00 0.00 173.10 173.98 1kg1 s ASP 31 N -1.78 4.61 -0.17 1.64 1.11 -1.26 -1.34 116.67 119.47 1kg1 s ASP 31 Ca -0.08 -1.68 -0.21 0.00 0.18 0.00 0.00 52.55 50.76 1kg1 s ASP 31 Cb -0.03 -1.59 -0.03 0.00 1.07 0.00 0.00 42.92 42.34 1kg1 s ASP 31 CO -0.01 -0.27 0.62 0.00 1.18 0.00 0.00 175.17 176.69 1kg1 s ARG 34 N -1.84 0.57 2.43 0.00 6.06 0.11 -1.17 118.95 125.09 1kg1 s ARG 34 Ca 0.09 1.17 0.00 0.00 -2.50 0.00 0.00 55.73 54.50 1kg1 s ARG 34 Cb -0.10 0.31 0.00 0.00 0.06 0.00 0.00 34.95 35.23 1kg1 s ARG 34 CO 0.04 -0.18 0.00 0.41 -2.50 0.00 0.00 175.30 173.08 1kg1 n GLY 35 N 4.72 1.13 0.92 8.12 0.00 -1.26 -1.38 105.19 117.45 1kg1 n GLY 35 Ca -0.17 0.35 0.02 0.00 0.00 0.00 0.00 46.02 46.22 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 -4.25 1.61 2.85 -1.26 -5.08 118.16 112.02 1kg1 n LYS 36 Ca 0.00 -1.40 -0.20 0.00 -1.05 0.00 0.00 58.31 55.67 1kg1 n LYS 36 Cb 0.00 -0.27 -0.11 0.00 -0.65 0.00 0.00 35.03 33.99 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 -1.40 2.14 -0.01 -5.58 0.01 -0.48 -5.15 113.70 103.24 1kg1 s SER 37 Ca 0.14 -0.77 -0.15 0.00 1.31 0.00 0.00 55.95 56.47 1kg1 s SER 37 Cb 0.16 -0.09 0.02 0.00 0.21 0.00 0.00 66.02 66.33 1kg1 s SER 37 CO -0.07 -0.09 0.33 -0.60 0.41 0.00 0.00 173.24 173.22 1kg1 s ARG 38 N -2.44 0.71 -0.14 12.44 3.52 -1.26 0.05 118.95 131.83 1kg1 s ARG 38 Ca 0.08 -0.21 -0.15 0.00 -0.13 0.00 0.00 55.73 55.32 1kg1 s ARG 38 Cb -0.07 0.31 0.04 0.00 -1.56 0.00 0.00 34.95 33.68 1kg1 s ARG 38 CO 0.04 -0.20 0.41 -1.17 -0.81 0.00 0.00 175.30 173.56 1kg1 s LEU 39 N -1.42 0.44 -0.14 -0.88 0.20 0.24 -4.97 118.68 112.15 1kg1 s LEU 39 Ca -0.12 0.75 0.03 0.00 0.69 0.00 0.00 54.13 55.47 1kg1 s LEU 39 Cb -0.04 1.42 0.01 0.00 -0.43 0.00 0.00 46.19 47.15 1kg1 s LEU 39 CO 0.03 -0.18 -0.22 -0.89 -0.29 0.00 0.00 176.35 174.80 1kg1 s THR 40 N 0.03 2.02 0.00 3.68 2.01 -1.26 0.29 115.64 122.41 1kg1 s THR 40 Ca -0.02 -0.96 0.00 0.00 0.31 0.00 0.00 61.69 61.03 1kg1 s THR 40 Cb -0.03 -1.79 0.00 0.00 0.01 0.00 0.00 72.50 70.69 1kg1 s THR 40 CO 0.01 0.54 0.00 0.18 -0.69 0.00 0.00 174.62 174.66 1kg1 n LEU 41 N 4.05 0.00 -4.03 4.42 4.77 -0.45 -4.98 117.00 120.78 1kg1 n LEU 41 Ca -0.20 0.00 -0.31 0.00 -0.03 0.00 0.00 56.01 55.47 1kg1 n LEU 41 Cb 0.52 0.00 -0.16 0.00 -2.33 0.00 0.00 43.42 41.45 1kg1 n LEU 41 CO 0.27 0.00 -0.47 0.00 -1.33 0.00 0.00 177.39 175.86 1kg1 s SER 43 N 1.29 -0.88 0.36 0.00 0.01 -1.26 -5.02 113.70 108.20 1kg1 s SER 43 Ca -0.03 1.41 0.04 0.00 1.31 0.00 0.00 55.95 58.67 1kg1 s SER 43 Cb -0.17 1.36 -0.01 0.00 0.21 0.00 0.00 66.02 67.40 1kg1 s SER 43 CO -0.08 -0.22 0.14 -1.22 0.41 0.00 0.00 173.24 172.27 1kg1 n TYR 44 N 4.19 0.07 0.00 2.43 4.02 -1.26 0.20 117.16 126.81 1kg1 n TYR 44 Ca -0.20 -2.35 0.00 0.00 -0.01 0.00 0.00 57.90 55.34 1kg1 n TYR 44 Cb 0.59 0.01 0.00 0.00 -0.02 0.00 0.00 39.34 39.92 1kg1 n TYR 44 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1kg1 n GLY 45 N -0.48 -0.99 3.30 2.72 0.00 -1.18 -4.66 105.19 103.91 1kg1 n GLY 45 Ca -0.04 0.48 -0.25 0.00 0.00 0.00 0.00 46.02 46.20 1kg1 n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1kg1 s GLU 46 N 0.00 1.19 0.28 1.61 0.41 -1.25 -5.02 118.70 115.92 1kg1 s GLU 46 Ca 0.00 -1.19 -0.01 0.00 -0.41 0.00 0.00 54.97 53.37 1kg1 s GLU 46 Cb 0.00 -1.50 0.63 0.00 -1.78 0.00 0.00 34.13 31.48 1kg1 s GLU 46 CO 0.00 0.35 1.45 0.41 -0.49 0.00 0.00 175.26 176.98 1kg1 n GLY 47 N 1.10 -1.34 0.33 -1.39 0.00 -1.26 0.12 105.19 102.74 1kg1 n GLY 47 Ca -0.19 0.93 0.18 0.00 0.00 0.00 0.00 46.02 46.94 1kg1 n GLY 47 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1kg1 h GLY 48 N 0.00 1.54 -6.81 -0.02 0.00 -2.01 -3.00 103.07 92.77 1kg1 h GLY 48 Ca 0.53 0.01 -0.61 0.00 0.00 0.00 0.00 47.33 47.26 1kg1 h GLY 48 CO -0.89 -0.53 -0.77 -1.31 0.00 0.00 0.00 176.54 173.04 1kg1 s ASN 49 N -4.93 3.27 0.00 0.19 0.01 0.33 -5.02 114.94 108.79 1kg1 s ASN 49 Ca -0.12 -3.03 0.00 0.00 -0.71 0.00 0.00 52.86 49.01 1kg1 s ASN 49 Cb 0.29 -0.98 0.00 0.00 0.41 0.00 0.00 41.25 40.97 1kg1 s ASN 49 CO 0.78 -0.20 0.86 0.61 -1.51 0.00 0.00 177.10 177.64 1kg1 n GLY 50 N 2.99 -3.20 3.81 0.66 0.00 -1.13 -3.89 105.19 104.43 1kg1 n GLY 50 Ca 0.18 0.62 -0.32 0.00 0.00 0.00 0.00 46.02 46.49 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 -2.53 3.13 -0.57 1.61 5.36 -1.26 -3.09 117.98 120.63 1kg1 s PHE 51 Ca 0.00 1.49 -0.02 0.00 -0.96 0.00 0.00 56.93 57.44 1kg1 s PHE 51 Cb 0.00 -2.94 0.15 0.00 -0.34 0.00 0.00 43.02 39.89 1kg1 s PHE 51 CO 0.00 -0.91 0.38 -0.65 -1.46 0.00 0.00 175.22 172.57 1kg1 s GLN 52 N -4.12 2.41 0.07 10.12 -1.52 0.52 -4.75 119.66 122.39 1kg1 s GLN 52 Ca 0.62 -2.39 -0.26 0.00 -1.95 0.00 0.00 55.36 51.38 1kg1 s GLN 52 Cb -0.14 -3.67 -0.06 0.00 -0.22 0.00 0.00 33.01 28.92 1kg1 s GLN 52 CO 0.36 -1.15 0.81 0.00 -0.25 0.00 0.00 175.29 175.07 1kg1 s PRO 54 N -0.14 1.39 0.17 0.00 0.04 -1.26 -4.90 135.00 130.29 1kg1 s PRO 54 Ca 0.40 0.38 -0.32 0.00 0.04 0.00 0.00 61.00 61.50 1kg1 s PRO 54 Cb -0.21 -1.86 -0.11 0.00 0.04 0.00 0.00 34.50 32.36 1kg1 s PRO 54 CO 0.25 -2.04 1.69 0.99 0.04 0.00 0.00 177.00 177.92 1kg1 s THR 55 N -3.25 2.37 0.00 1.26 2.01 -1.26 -1.40 115.64 115.37 1kg1 s THR 55 Ca 0.63 0.19 0.00 0.00 0.31 0.00 0.00 61.69 62.82 1kg1 s THR 55 Cb -0.15 -3.12 0.00 0.00 0.01 0.00 0.00 72.50 69.24 1kg1 s THR 55 CO 0.53 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.09 1kg1 n GLY 56 N 3.95 0.67 3.16 4.40 0.00 -1.26 -5.05 105.19 111.05 1kg1 n GLY 56 Ca 0.16 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.96 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 -2.43 1.34 -0.06 1.61 1.51 -0.49 -4.47 117.35 114.37 1kg1 s TYR 57 Ca 0.00 -0.33 -0.02 0.00 -1.01 0.00 0.00 57.07 55.70 1kg1 s TYR 57 Cb 0.00 -0.81 0.04 0.00 -0.11 0.00 0.00 41.96 41.08 1kg1 s TYR 57 CO 0.00 0.03 0.13 -0.98 -1.11 0.00 0.00 175.55 173.62 1kg1 s ARG 58 N -0.97 0.06 0.04 -0.62 1.70 -0.32 -4.50 118.95 114.33 1kg1 s ARG 58 Ca 0.03 0.37 -0.32 0.00 -0.47 0.00 0.00 55.73 55.34 1kg1 s ARG 58 Cb -0.08 -0.22 -0.17 0.00 -0.57 0.00 0.00 34.95 33.92 1kg1 s ARG 58 CO 0.01 -0.19 0.81 0.00 -1.08 0.00 0.00 175.30 174.85 1kg1 n GLN 59 N 4.39 0.00 0.00 3.89 10.64 -1.26 0.23 117.38 135.27 1kg1 n GLN 59 Ca -0.23 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.09 1kg1 n GLN 59 Cb 0.51 -1.19 0.93 0.00 -0.86 0.00 0.00 30.24 29.63 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23