#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 -0.99 -1.02 -1.24 5.12 -1.26 -4.81 116.66 112.46 1kg1 n ARG 2 Ca 0.00 -0.28 -0.36 0.00 -1.93 0.00 0.00 57.85 55.28 1kg1 n ARG 2 Cb 0.00 -1.45 0.04 0.00 -1.16 0.00 0.00 32.46 29.89 1kg1 n ARG 2 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1kg1 n ARG 4 N 1.85 3.93 -1.38 0.00 0.63 -0.88 -4.95 116.66 115.86 1kg1 n ARG 4 Ca 0.01 -4.16 -0.54 0.00 -0.92 0.00 0.00 57.85 52.24 1kg1 n ARG 4 Cb 0.54 -2.70 -0.08 0.00 0.45 0.00 0.00 32.46 30.67 1kg1 n ARG 4 CO 0.00 0.00 0.00 0.66 -2.51 0.00 0.00 177.63 175.78 1kg1 n TYR 5 N 2.84 1.22 -4.24 -0.14 4.01 -1.26 -4.52 117.16 115.07 1kg1 n TYR 5 Ca 0.31 0.92 -0.15 0.00 -0.16 0.00 0.00 57.90 58.82 1kg1 n TYR 5 Cb 0.36 -1.79 -0.09 0.00 -0.31 0.00 0.00 39.34 37.51 1kg1 n TYR 5 CO 0.00 0.00 0.00 -0.08 -0.46 0.00 0.00 176.86 176.32 1kg1 s THR 6 N 1.89 0.07 -0.30 -0.72 -1.32 -0.45 -4.96 115.64 109.85 1kg1 s THR 6 Ca 0.83 -2.00 -0.16 0.00 -1.21 0.00 0.00 61.69 59.15 1kg1 s THR 6 Cb -1.18 -2.51 -0.02 0.00 -1.51 0.00 0.00 72.50 67.28 1kg1 s THR 6 CO 0.62 0.00 0.42 -0.76 -2.21 0.00 0.00 174.62 172.69 1kg1 s LEU 7 N -3.25 4.20 0.29 9.08 2.01 -1.26 0.48 118.68 130.22 1kg1 s LEU 7 Ca 0.39 0.13 0.10 0.00 0.01 0.00 0.00 54.13 54.76 1kg1 s LEU 7 Cb 0.06 -2.48 -0.05 0.00 0.01 0.00 0.00 46.19 43.72 1kg1 s LEU 7 CO 0.17 -0.30 -0.15 0.00 1.01 0.00 0.00 176.35 177.08 1kg1 n ASP 10 N 0.98 0.73 0.00 0.00 9.92 -1.26 -4.35 116.55 122.58 1kg1 n ASP 10 Ca -0.12 -0.55 0.00 0.00 -0.53 0.00 0.00 54.79 53.59 1kg1 n ASP 10 Cb 0.52 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 1.41 2.54 2.72 0.44 0.00 -1.26 -4.79 105.19 106.25 1kg1 n GLY 11 Ca 0.09 -0.11 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 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 -1.15 -0.76 0.00 4.61 0.00 -1.26 -4.97 121.76 118.23 1kg1 s ALA 12 Ca 0.00 -1.03 0.00 0.00 0.00 0.00 0.00 51.96 50.93 1kg1 s ALA 12 Cb 0.00 -2.24 0.00 0.00 0.00 0.00 0.00 23.12 20.88 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 3.48 0.00 -3.33 0.00 7.94 -1.26 -5.13 117.00 118.70 1kg1 n LEU 13 Ca 0.18 0.00 0.03 0.00 -1.11 0.00 0.00 56.01 55.11 1kg1 n LEU 13 Cb 0.51 0.00 -0.05 0.00 0.53 0.00 0.00 43.42 44.41 1kg1 n LEU 13 CO 0.04 0.00 0.88 -1.59 -1.11 0.00 0.00 177.39 175.61 1kg1 s LYS 14 N 0.00 0.09 -0.48 1.96 -2.85 -1.26 -5.06 119.74 112.14 1kg1 s LYS 14 Ca 0.00 0.20 -0.44 0.00 -1.00 0.00 0.00 55.97 54.73 1kg1 s LYS 14 Cb 0.00 0.10 -0.19 0.00 -2.06 0.00 0.00 37.83 35.68 1kg1 s LYS 14 CO 0.00 -0.03 1.64 0.00 0.10 0.00 0.00 175.35 177.07 1kg1 n ALA 15 N 4.27 -0.96 -2.47 0.59 0.00 -1.26 -4.66 120.51 116.02 1kg1 n ALA 15 Ca -0.10 0.41 -0.23 0.00 0.00 0.00 0.00 53.44 53.53 1kg1 n ALA 15 Cb 0.55 -1.87 -0.10 0.00 0.00 0.00 0.00 19.45 18.04 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 3.50 0.93 0.56 0.00 0.11 0.25 -4.93 120.40 120.83 1kg1 s VAL 16 Ca 1.03 -2.00 -0.18 0.00 -2.93 0.00 0.00 61.98 57.90 1kg1 s VAL 16 Cb -1.43 -2.61 -0.05 0.00 -1.53 0.00 0.00 36.38 30.76 1kg1 s VAL 16 CO 0.75 0.00 1.09 -0.44 -3.33 0.00 0.00 175.10 173.16 1kg1 s SER 17 N -3.53 5.81 0.07 3.54 0.01 -1.26 -0.30 113.70 118.04 1kg1 s SER 17 Ca 0.31 2.00 -0.09 0.00 1.31 0.00 0.00 55.95 59.48 1kg1 s SER 17 Cb 0.06 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.74 1kg1 s SER 17 CO 0.15 -1.15 0.20 0.00 0.41 0.00 0.00 173.24 172.85 1kg1 s ALA 18 N -2.06 -0.32 -0.59 1.44 0.00 0.18 -4.75 121.76 115.65 1kg1 s ALA 18 Ca 0.68 -0.44 -0.04 0.00 0.00 0.00 0.00 51.96 52.16 1kg1 s ALA 18 Cb -0.20 0.41 0.15 0.00 0.00 0.00 0.00 23.12 23.49 1kg1 s ALA 18 CO 0.29 -0.45 0.42 0.00 0.00 0.00 0.00 175.76 176.02 1kg1 s LEU 20 N 0.29 2.50 0.00 0.00 0.20 -1.26 -4.98 118.68 115.43 1kg1 s LEU 20 Ca 0.14 -0.95 0.08 0.00 0.69 0.00 0.00 54.13 54.09 1kg1 s LEU 20 Cb -0.20 -0.58 0.08 0.00 -0.43 0.00 0.00 46.19 45.06 1kg1 s LEU 20 CO -0.04 -0.19 0.64 1.41 -0.29 0.00 0.00 176.35 177.88 1kg1 n HIS 21 N -0.06 -1.57 0.20 5.38 8.25 -1.26 -2.08 115.22 124.07 1kg1 n HIS 21 Ca -0.11 -2.20 0.06 0.00 -0.26 0.00 0.00 57.72 55.21 1kg1 n HIS 21 Cb 0.59 -0.51 0.39 0.00 1.12 0.00 0.00 29.99 31.59 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 -1.84 114.58 115.41 1kg1 h GLU 22 Ca -0.30 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.06 1kg1 h GLU 22 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1kg1 h GLU 22 CO 0.45 0.35 0.00 0.43 -1.00 0.00 0.00 179.01 179.24 1kg1 n SER 23 N -3.67 0.00 -4.26 1.42 7.64 -1.26 -4.76 113.62 108.73 1kg1 n SER 23 Ca -0.01 -1.13 -0.21 0.00 1.01 0.00 0.00 58.87 58.52 1kg1 n SER 23 Cb 0.45 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.53 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 1.06 -0.04 1.43 2.12 -0.69 -5.14 118.70 115.43 1kg1 s GLU 24 Ca 0.40 -1.16 0.00 0.00 0.36 0.00 0.00 54.97 54.58 1kg1 s GLU 24 Cb 0.19 -1.17 0.03 0.00 0.26 0.00 0.00 34.13 33.43 1kg1 s GLU 24 CO 0.31 0.26 -0.00 0.45 -0.54 0.00 0.00 175.26 175.73 1kg1 s SER 25 N -2.06 0.77 0.52 -1.70 0.15 -1.26 -4.57 113.70 105.54 1kg1 s SER 25 Ca 0.06 -0.05 0.07 0.00 0.70 0.00 0.00 55.95 56.73 1kg1 s SER 25 Cb -0.09 -0.30 0.03 0.00 -1.71 0.00 0.00 66.02 63.96 1kg1 s SER 25 CO 0.04 -0.12 0.48 0.00 1.20 0.00 0.00 173.24 174.85 1kg1 s LEU 27 N -4.33 3.29 0.27 0.00 1.98 -1.26 -4.95 118.68 113.68 1kg1 s LEU 27 Ca 0.44 -0.73 -0.24 0.00 -2.89 0.00 0.00 54.13 50.72 1kg1 s LEU 27 Cb -0.03 -2.56 -0.09 0.00 0.66 0.00 0.00 46.19 44.17 1kg1 s LEU 27 CO 0.27 -1.85 0.84 0.54 -1.89 0.00 0.00 176.35 174.25 1kg1 s VAL 28 N 6.17 4.36 0.00 1.68 0.11 -1.26 0.02 120.40 131.49 1kg1 s VAL 28 Ca 0.45 1.60 0.00 0.00 -2.93 0.00 0.00 61.98 61.10 1kg1 s VAL 28 Cb -0.06 -3.97 0.00 0.00 -1.53 0.00 0.00 36.38 30.82 1kg1 s VAL 28 CO 0.06 0.21 0.00 -0.81 -3.33 0.00 0.00 175.10 171.23 1kg1 n PRO 29 N 0.75 -0.45 -3.79 1.54 -0.04 -1.26 -4.91 135.00 126.83 1kg1 n PRO 29 Ca -0.01 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.33 1kg1 n PRO 29 Cb 0.50 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.86 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 -2.70 -0.13 -0.35 0.55 0.00 -0.55 -4.99 107.32 99.14 1kg1 s GLY 30 Ca 0.00 0.41 -0.09 0.00 0.00 0.00 0.00 44.72 45.04 1kg1 s GLY 30 CO 0.00 0.25 0.16 0.99 0.00 0.00 0.00 173.10 174.50 1kg1 s ASP 31 N -0.80 5.53 -0.20 1.64 1.11 -1.26 -1.51 116.67 121.18 1kg1 s ASP 31 Ca -0.09 -1.03 -0.18 0.00 0.18 0.00 0.00 52.55 51.43 1kg1 s ASP 31 Cb -0.05 -1.95 -0.03 0.00 1.07 0.00 0.00 42.92 41.96 1kg1 s ASP 31 CO 0.02 -0.35 0.49 0.00 1.18 0.00 0.00 175.17 176.52 1kg1 s ARG 34 N -1.67 0.64 2.04 0.00 6.06 0.15 -0.06 118.95 126.11 1kg1 s ARG 34 Ca 0.14 1.23 0.00 0.00 -2.50 0.00 0.00 55.73 54.60 1kg1 s ARG 34 Cb -0.10 0.27 0.00 0.00 0.06 0.00 0.00 34.95 35.18 1kg1 s ARG 34 CO 0.06 -0.16 0.00 0.41 -2.50 0.00 0.00 175.30 173.10 1kg1 n GLY 35 N 4.56 1.02 1.17 8.12 0.00 -1.26 -1.37 105.19 117.42 1kg1 n GLY 35 Ca -0.18 0.41 0.00 0.00 0.00 0.00 0.00 46.02 46.25 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 -5.08 118.16 112.43 1kg1 n LYS 36 Ca 0.00 -1.48 -0.13 0.00 -1.05 0.00 0.00 58.31 55.66 1kg1 n LYS 36 Cb 0.00 0.05 -0.14 0.00 -0.65 0.00 0.00 35.03 34.29 1kg1 n LYS 36 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 177.40 175.81 1kg1 s SER 37 N -1.48 -0.00 0.02 -5.58 1.04 -0.47 -5.16 113.70 102.07 1kg1 s SER 37 Ca 0.18 0.04 -0.02 0.00 0.48 0.00 0.00 55.95 56.63 1kg1 s SER 37 Cb 0.21 0.02 -0.02 0.00 0.10 0.00 0.00 66.02 66.33 1kg1 s SER 37 CO -0.09 -0.03 0.02 -0.60 0.98 0.00 0.00 173.24 173.51 1kg1 s ARG 38 N 0.23 0.41 -0.02 4.02 3.52 -1.26 0.31 118.95 126.15 1kg1 s ARG 38 Ca -0.02 -0.65 -0.17 0.00 -0.13 0.00 0.00 55.73 54.75 1kg1 s ARG 38 Cb -0.03 0.15 0.03 0.00 -1.56 0.00 0.00 34.95 33.55 1kg1 s ARG 38 CO -0.01 -0.08 0.37 -1.17 -0.81 0.00 0.00 175.30 173.60 1kg1 s LEU 39 N -1.68 0.60 -0.14 -0.88 0.20 -0.14 -4.97 118.68 111.67 1kg1 s LEU 39 Ca -0.12 0.18 0.01 0.00 0.69 0.00 0.00 54.13 54.89 1kg1 s LEU 39 Cb -0.07 1.48 -0.00 0.00 -0.43 0.00 0.00 46.19 47.17 1kg1 s LEU 39 CO -0.02 -0.48 -0.17 0.28 -0.29 0.00 0.00 176.35 175.67 1kg1 s THR 40 N -1.36 2.53 0.24 3.68 -1.32 -1.26 0.36 115.64 118.51 1kg1 s THR 40 Ca -0.13 -0.83 -0.03 0.00 -1.21 0.00 0.00 61.69 59.50 1kg1 s THR 40 Cb -0.04 -2.04 0.01 0.00 -1.51 0.00 0.00 72.50 68.92 1kg1 s THR 40 CO 0.05 0.53 0.36 0.18 -2.21 0.00 0.00 174.62 173.53 1kg1 n LEU 41 N 3.89 0.00 -4.25 9.08 4.77 -0.57 -4.95 117.00 124.97 1kg1 n LEU 41 Ca -0.19 -1.87 -0.35 0.00 -0.03 0.00 0.00 56.01 53.57 1kg1 n LEU 41 Cb 0.52 1.85 -0.14 0.00 -2.33 0.00 0.00 43.42 43.32 1kg1 n LEU 41 CO 0.29 -0.46 -0.38 0.00 -1.33 0.00 0.00 177.39 175.51 1kg1 s SER 43 N 1.39 -0.83 0.54 0.00 0.01 -1.26 -5.04 113.70 108.51 1kg1 s SER 43 Ca 0.02 1.47 0.07 0.00 1.31 0.00 0.00 55.95 58.82 1kg1 s SER 43 Cb -0.16 1.43 0.06 0.00 0.21 0.00 0.00 66.02 67.56 1kg1 s SER 43 CO -0.03 -0.24 0.74 -0.31 0.41 0.00 0.00 173.24 173.81 1kg1 s TYR 44 N 0.91 2.08 0.14 2.43 2.02 -1.26 -0.54 117.35 123.13 1kg1 s TYR 44 Ca -0.04 -0.47 -0.18 0.00 -0.37 0.00 0.00 57.07 56.01 1kg1 s TYR 44 Cb -0.05 -2.44 0.04 0.00 -0.40 0.00 0.00 41.96 39.12 1kg1 s TYR 44 CO -0.08 -0.95 0.46 0.20 -1.57 0.00 0.00 175.55 173.61 1kg1 s GLY 45 N -4.54 -0.36 0.00 0.71 0.00 -1.23 -4.02 107.32 97.88 1kg1 s GLY 45 Ca 0.60 0.09 0.00 0.00 0.00 0.00 0.00 44.72 45.41 1kg1 s GLY 45 CO 0.38 -0.18 0.00 1.18 0.00 0.00 0.00 173.10 174.48 1kg1 n GLU 46 N -0.27 -1.83 -0.87 2.90 -0.58 -1.26 -1.77 120.64 116.96 1kg1 n GLU 46 Ca -0.16 0.46 0.00 0.00 -0.42 0.00 0.00 57.16 57.04 1kg1 n GLU 46 Cb 0.64 -4.85 0.00 0.00 -0.57 0.00 0.00 31.44 26.66 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 0.68 -0.17 4.17 0.62 0.00 -1.26 -4.55 105.19 104.69 1kg1 n GLY 47 Ca 0.00 -0.34 -0.29 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.28 -0.18 0.62 -0.02 0.00 -1.22 -4.83 105.19 99.28 1kg1 n GLY 48 Ca 0.00 0.17 0.05 0.00 0.00 0.00 0.00 46.02 46.25 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 -2.91 1.79 0.00 1.61 2.85 -0.73 -4.98 115.26 112.90 1kg1 n ASN 49 Ca -0.32 -3.87 0.00 0.00 -0.11 0.00 0.00 54.58 50.28 1kg1 n ASN 49 Cb 0.69 -0.53 0.00 0.00 1.24 0.00 0.00 39.78 41.18 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1kg1 n GLY 50 N -1.13 0.34 3.51 8.20 0.00 -1.26 -4.87 105.19 109.98 1kg1 n GLY 50 Ca 0.20 -1.74 -0.30 0.00 0.00 0.00 0.00 46.02 44.18 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 -1.68 2.61 0.08 1.61 5.36 -1.26 -3.58 117.98 121.12 1kg1 s PHE 51 Ca 0.00 -0.22 0.00 0.00 -0.96 0.00 0.00 56.93 55.75 1kg1 s PHE 51 Cb 0.00 -1.40 -0.00 0.00 -0.34 0.00 0.00 43.02 41.28 1kg1 s PHE 51 CO 0.00 0.38 0.00 0.94 -1.46 0.00 0.00 175.22 175.08 1kg1 n GLN 52 N 0.91 1.81 -3.87 10.12 0.00 0.30 -4.56 117.38 122.09 1kg1 n GLN 52 Ca -0.15 -0.55 -0.11 0.00 -0.00 0.00 0.00 57.00 56.18 1kg1 n GLN 52 Cb 0.52 0.15 -0.12 0.00 0.00 0.00 0.00 30.24 30.80 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 -0.62 1.85 0.16 0.00 0.04 -1.26 -4.92 135.00 130.25 1kg1 s PRO 54 Ca -0.07 0.55 -0.31 0.00 0.04 0.00 0.00 61.00 61.21 1kg1 s PRO 54 Cb -0.04 -1.90 -0.10 0.00 0.04 0.00 0.00 34.50 32.49 1kg1 s PRO 54 CO 0.00 -1.76 1.67 0.99 0.04 0.00 0.00 177.00 177.95 1kg1 s THR 55 N -3.19 2.48 0.00 1.26 2.01 -1.26 -1.60 115.64 115.34 1kg1 s THR 55 Ca 0.61 0.25 0.00 0.00 0.31 0.00 0.00 61.69 62.86 1kg1 s THR 55 Cb -0.14 -3.16 0.00 0.00 0.01 0.00 0.00 72.50 69.21 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 3.94 0.58 3.35 4.40 0.00 -1.26 -5.07 105.19 111.13 1kg1 n GLY 56 Ca 0.15 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.16 1.74 -0.13 1.61 2.02 -0.63 -4.52 117.35 115.28 1kg1 s TYR 57 Ca 0.00 -0.55 -0.04 0.00 -0.37 0.00 0.00 57.07 56.11 1kg1 s TYR 57 Cb 0.00 -0.81 0.06 0.00 -0.40 0.00 0.00 41.96 40.81 1kg1 s TYR 57 CO 0.00 0.37 0.23 0.50 -1.57 0.00 0.00 175.55 175.07 1kg1 s ARG 58 N -3.52 0.12 -0.05 -0.62 3.00 0.92 -4.70 118.95 114.09 1kg1 s ARG 58 Ca 0.22 0.62 -0.34 0.00 -1.00 0.00 0.00 55.73 55.22 1kg1 s ARG 58 Cb -0.02 -0.27 -0.17 0.00 0.00 0.00 0.00 34.95 34.49 1kg1 s ARG 58 CO 0.07 -0.35 0.96 0.00 0.00 0.00 0.00 175.30 175.98 1kg1 n GLN 59 N 5.34 0.00 0.00 5.12 0.00 -1.26 0.43 117.38 127.01 1kg1 n GLN 59 Ca -0.06 0.00 0.16 0.00 0.00 0.00 0.00 57.00 57.10 1kg1 n GLN 59 Cb 0.50 -1.26 0.95 0.00 0.00 0.00 0.00 30.24 30.42 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06