#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 1.53 -0.17 -1.24 3.00 -1.26 -5.15 118.95 115.66 1kg1 s ARG 2 Ca 0.00 -1.70 -0.35 0.00 0.00 0.00 0.00 55.73 53.69 1kg1 s ARG 2 Cb 0.00 -1.47 0.14 0.00 0.00 0.00 0.00 34.95 33.62 1kg1 s ARG 2 CO 0.00 0.25 1.21 0.00 0.00 0.00 0.00 175.30 176.77 1kg1 s ARG 4 N -2.43 2.19 -0.43 0.00 3.00 -1.15 -5.00 118.95 115.14 1kg1 s ARG 4 Ca 0.10 -2.68 -0.42 0.00 0.00 0.00 0.00 55.73 52.73 1kg1 s ARG 4 Cb -0.01 -3.45 -0.17 0.00 0.00 0.00 0.00 34.95 31.33 1kg1 s ARG 4 CO -0.05 -1.14 2.03 0.66 0.00 0.00 0.00 175.30 176.80 1kg1 n TYR 5 N 3.09 1.47 -4.34 -0.53 4.01 -1.26 -4.44 117.16 115.16 1kg1 n TYR 5 Ca 0.07 0.67 -0.24 0.00 -0.16 0.00 0.00 57.90 58.24 1kg1 n TYR 5 Cb 0.34 -2.36 -0.09 0.00 -0.31 0.00 0.00 39.34 36.92 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 5.60 2.70 -0.44 -0.72 2.01 -0.06 -4.86 115.64 119.87 1kg1 s THR 6 Ca 1.13 -2.00 -0.15 0.00 0.31 0.00 0.00 61.69 60.98 1kg1 s THR 6 Cb -1.28 -2.76 0.04 0.00 0.01 0.00 0.00 72.50 68.51 1kg1 s THR 6 CO 0.64 -0.23 0.34 -0.76 -0.69 0.00 0.00 174.62 173.91 1kg1 s LEU 7 N -3.70 5.32 0.35 4.42 1.02 -1.26 0.21 118.68 125.04 1kg1 s LEU 7 Ca 0.34 -1.10 0.09 0.00 0.02 0.00 0.00 54.13 53.48 1kg1 s LEU 7 Cb -0.01 -2.16 -0.07 0.00 0.02 0.00 0.00 46.19 43.97 1kg1 s LEU 7 CO 0.19 -0.53 -0.07 0.00 0.02 0.00 0.00 176.35 175.96 1kg1 n ASP 10 N -0.68 0.56 0.00 0.00 9.92 -1.26 -3.88 116.55 121.21 1kg1 n ASP 10 Ca -0.07 -0.33 0.00 0.00 -0.53 0.00 0.00 54.79 53.86 1kg1 n ASP 10 Cb 0.54 0.18 0.00 0.00 -0.64 0.00 0.00 41.12 41.21 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 1.47 2.59 2.60 0.44 0.00 -1.26 -4.77 105.19 106.26 1kg1 n GLY 11 Ca 0.07 -0.29 -0.13 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.12 0.00 4.61 0.00 -1.26 -5.03 120.51 118.71 1kg1 n ALA 12 Ca 0.00 -1.89 0.00 0.00 0.00 0.00 0.00 53.44 51.55 1kg1 n ALA 12 Cb 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 19.45 18.25 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 2.47 0.00 -3.60 0.00 7.94 -1.26 -5.15 117.00 117.40 1kg1 n LEU 13 Ca 0.19 0.00 -0.12 0.00 -1.11 0.00 0.00 56.01 54.98 1kg1 n LEU 13 Cb 0.55 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.44 1kg1 n LEU 13 CO 0.04 0.00 0.66 -1.59 -1.11 0.00 0.00 177.39 175.39 1kg1 s LYS 14 N 0.00 0.68 0.33 1.96 0.00 -1.26 -5.02 119.74 116.43 1kg1 s LYS 14 Ca 0.00 0.43 -0.29 0.00 0.00 0.00 0.00 55.97 56.11 1kg1 s LYS 14 Cb 0.00 0.32 -0.11 0.00 0.00 0.00 0.00 37.83 38.05 1kg1 s LYS 14 CO 0.00 -0.16 1.44 0.00 0.00 0.00 0.00 175.35 176.63 1kg1 s ALA 15 N -0.47 3.58 0.20 0.59 0.00 -1.26 -4.12 121.76 120.27 1kg1 s ALA 15 Ca -0.01 1.44 -0.12 0.00 0.00 0.00 0.00 51.96 53.27 1kg1 s ALA 15 Cb -0.03 -3.57 -0.00 0.00 0.00 0.00 0.00 23.12 19.53 1kg1 s ALA 15 CO 0.00 -0.87 0.39 0.54 0.00 0.00 0.00 175.76 175.82 1kg1 s VAL 16 N -0.83 0.04 -0.07 0.00 0.11 -0.06 -4.98 120.40 114.62 1kg1 s VAL 16 Ca 0.54 -1.28 -0.19 0.00 -2.93 0.00 0.00 61.98 58.12 1kg1 s VAL 16 Cb -0.44 -1.90 -0.05 0.00 -1.53 0.00 0.00 36.38 32.46 1kg1 s VAL 16 CO 0.55 -0.17 0.54 -0.44 -3.33 0.00 0.00 175.10 172.26 1kg1 s SER 17 N -2.97 6.83 0.14 3.54 0.01 -1.26 -0.76 113.70 119.24 1kg1 s SER 17 Ca 0.17 0.99 0.05 0.00 1.31 0.00 0.00 55.95 58.47 1kg1 s SER 17 Cb 0.01 -2.33 -0.04 0.00 0.21 0.00 0.00 66.02 63.87 1kg1 s SER 17 CO 0.02 0.03 -0.12 0.00 0.41 0.00 0.00 173.24 173.58 1kg1 s ALA 18 N 0.30 1.53 -0.92 1.44 0.00 0.13 -4.93 121.76 119.31 1kg1 s ALA 18 Ca 0.29 -1.42 -0.15 0.00 0.00 0.00 0.00 51.96 50.67 1kg1 s ALA 18 Cb -0.17 -0.02 0.19 0.00 0.00 0.00 0.00 23.12 23.12 1kg1 s ALA 18 CO 0.14 0.00 0.99 0.00 0.00 0.00 0.00 175.76 176.89 1kg1 s LEU 20 N 1.14 3.25 0.44 0.00 0.05 -1.26 -4.96 118.68 117.35 1kg1 s LEU 20 Ca 0.27 -0.82 0.07 0.00 0.05 0.00 0.00 54.13 53.70 1kg1 s LEU 20 Cb -0.07 -1.72 -0.01 0.00 -2.05 0.00 0.00 46.19 42.33 1kg1 s LEU 20 CO -0.08 -0.38 0.36 -1.00 -0.55 0.00 0.00 176.35 174.70 1kg1 s HIS 21 N -2.46 2.47 0.31 3.48 3.76 -1.26 -2.92 115.29 118.67 1kg1 s HIS 21 Ca 0.39 -0.58 0.11 0.00 -0.15 0.00 0.00 55.06 54.84 1kg1 s HIS 21 Cb -0.01 -2.10 0.51 0.00 1.11 0.00 0.00 32.58 32.09 1kg1 s HIS 21 CO 0.23 -0.16 1.70 0.93 -0.85 0.00 0.00 174.74 176.59 1kg1 h GLU 22 N 1.02 0.02 0.00 1.40 5.08 -1.97 -1.97 114.58 118.15 1kg1 h GLU 22 Ca -0.40 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 57.95 1kg1 h GLU 22 Cb 1.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1kg1 h GLU 22 CO 0.59 0.52 0.00 0.43 -1.00 0.00 0.00 179.01 179.55 1kg1 n SER 23 N -3.94 0.00 -4.25 1.42 7.64 -1.26 -4.76 113.62 108.48 1kg1 n SER 23 Ca -0.01 -1.11 -0.18 0.00 1.01 0.00 0.00 58.87 58.58 1kg1 n SER 23 Cb 0.52 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.61 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 1.04 0.27 1.43 -6.30 -0.74 -5.16 118.70 107.23 1kg1 s GLU 24 Ca 0.36 -1.26 0.03 0.00 -2.50 0.00 0.00 54.97 51.60 1kg1 s GLU 24 Cb 0.16 -0.91 -0.06 0.00 0.00 0.00 0.00 34.13 33.33 1kg1 s GLU 24 CO 0.28 0.17 0.05 -1.54 0.02 0.00 0.00 175.26 174.24 1kg1 s SER 25 N -2.50 1.80 0.28 -1.70 1.04 -1.26 -4.54 113.70 106.82 1kg1 s SER 25 Ca 0.10 -1.33 -0.04 0.00 0.48 0.00 0.00 55.95 55.16 1kg1 s SER 25 Cb -0.05 0.03 -0.01 0.00 0.10 0.00 0.00 66.02 66.09 1kg1 s SER 25 CO 0.03 -0.62 0.38 0.00 0.98 0.00 0.00 173.24 174.01 1kg1 n LEU 27 N -0.45 1.81 -4.77 0.00 0.00 -1.25 -4.89 117.00 107.45 1kg1 n LEU 27 Ca 0.01 -2.62 -0.38 0.00 0.00 0.00 0.00 56.01 53.02 1kg1 n LEU 27 Cb 0.63 -1.66 -0.05 0.00 0.00 0.00 0.00 43.42 42.34 1kg1 n LEU 27 CO 0.29 -3.07 0.73 -0.69 0.00 0.00 0.00 177.39 174.64 1kg1 s VAL 28 N 15.10 3.78 0.30 1.96 1.01 -1.26 -0.16 120.40 141.13 1kg1 s VAL 28 Ca 0.77 1.56 -0.05 0.00 0.00 0.00 0.00 61.98 64.26 1kg1 s VAL 28 Cb -0.02 -3.90 0.07 0.00 0.00 0.00 0.00 36.38 32.53 1kg1 s VAL 28 CO 0.18 0.19 0.33 -0.81 0.00 0.00 0.00 175.10 174.99 1kg1 n PRO 29 N 0.60 -0.95 -3.77 2.72 -0.04 -1.26 -4.88 135.00 127.42 1kg1 n PRO 29 Ca 0.02 -0.51 -0.13 0.00 -0.04 0.00 0.00 63.50 62.84 1kg1 n PRO 29 Cb 0.48 -0.40 -0.10 0.00 -0.04 0.00 0.00 33.50 33.44 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 -3.41 -0.18 -0.46 0.55 0.00 0.44 -4.96 107.32 99.30 1kg1 s GLY 30 Ca 0.20 0.60 -0.17 0.00 0.00 0.00 0.00 44.72 45.34 1kg1 s GLY 30 CO 0.14 0.44 0.47 0.99 0.00 0.00 0.00 173.10 175.14 1kg1 s ASP 31 N -0.53 6.18 -0.28 1.64 1.11 -1.26 -1.34 116.67 122.19 1kg1 s ASP 31 Ca -0.06 -0.99 -0.20 0.00 0.18 0.00 0.00 52.55 51.47 1kg1 s ASP 31 Cb -0.04 -2.23 -0.01 0.00 1.07 0.00 0.00 42.92 41.71 1kg1 s ASP 31 CO 0.02 -0.69 0.63 0.00 1.18 0.00 0.00 175.17 176.31 1kg1 s ARG 34 N -1.25 0.56 1.66 0.00 3.00 -0.11 0.18 118.95 123.00 1kg1 s ARG 34 Ca 0.15 1.22 0.00 0.00 -1.00 0.00 0.00 55.73 56.10 1kg1 s ARG 34 Cb -0.11 0.40 0.00 0.00 0.00 0.00 0.00 34.95 35.25 1kg1 s ARG 34 CO 0.05 -0.18 0.00 0.41 0.00 0.00 0.00 175.30 175.58 1kg1 n GLY 35 N 4.86 0.83 1.27 8.12 0.00 -1.26 -1.13 105.19 117.88 1kg1 n GLY 35 Ca -0.16 0.50 -0.01 0.00 0.00 0.00 0.00 46.02 46.35 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 -3.71 1.61 2.85 -1.26 -5.07 118.16 112.58 1kg1 n LYS 36 Ca 0.00 -1.55 -0.20 0.00 -1.05 0.00 0.00 58.31 55.51 1kg1 n LYS 36 Cb 0.00 0.20 -0.18 0.00 -0.65 0.00 0.00 35.03 34.40 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 -1.55 1.11 0.06 -5.58 0.01 -0.28 -5.14 113.70 102.32 1kg1 s SER 37 Ca 0.19 0.04 0.08 0.00 1.31 0.00 0.00 55.95 57.57 1kg1 s SER 37 Cb 0.22 -0.20 -0.03 0.00 0.21 0.00 0.00 66.02 66.22 1kg1 s SER 37 CO -0.10 -0.22 -0.21 0.00 0.41 0.00 0.00 173.24 173.12 1kg1 s ARG 38 N 1.99 1.36 -0.01 12.44 1.70 -1.26 -0.93 118.95 134.24 1kg1 s ARG 38 Ca 0.03 -1.01 -0.17 0.00 -0.47 0.00 0.00 55.73 54.11 1kg1 s ARG 38 Cb -0.12 -1.53 0.03 0.00 -0.57 0.00 0.00 34.95 32.76 1kg1 s ARG 38 CO -0.03 0.38 0.36 -0.48 -1.08 0.00 0.00 175.30 174.45 1kg1 s LEU 39 N -1.36 0.63 -0.17 -1.89 0.05 -0.32 -4.97 118.68 110.65 1kg1 s LEU 39 Ca 0.08 0.14 -0.01 0.00 0.05 0.00 0.00 54.13 54.38 1kg1 s LEU 39 Cb -0.09 1.47 -0.01 0.00 -2.05 0.00 0.00 46.19 45.51 1kg1 s LEU 39 CO 0.02 -0.50 -0.12 0.28 -0.55 0.00 0.00 176.35 175.49 1kg1 s THR 40 N -1.50 2.94 0.16 5.48 -1.32 -1.26 0.98 115.64 121.12 1kg1 s THR 40 Ca -0.12 -0.67 -0.02 0.00 -1.21 0.00 0.00 61.69 59.68 1kg1 s THR 40 Cb -0.04 -2.27 0.01 0.00 -1.51 0.00 0.00 72.50 68.69 1kg1 s THR 40 CO 0.04 0.49 0.23 0.18 -2.21 0.00 0.00 174.62 173.35 1kg1 n LEU 41 N 4.14 0.00 -4.23 9.08 4.77 -0.45 -4.92 117.00 125.39 1kg1 n LEU 41 Ca -0.19 -1.23 -0.35 0.00 -0.03 0.00 0.00 56.01 54.21 1kg1 n LEU 41 Cb 0.52 1.19 -0.14 0.00 -2.33 0.00 0.00 43.42 42.65 1kg1 n LEU 41 CO 0.29 -0.30 -0.41 0.00 -1.33 0.00 0.00 177.39 175.64 1kg1 s SER 43 N 1.38 -1.51 0.59 0.00 1.04 -1.26 -5.05 113.70 108.88 1kg1 s SER 43 Ca 0.03 0.41 0.09 0.00 0.48 0.00 0.00 55.95 56.95 1kg1 s SER 43 Cb -0.15 2.05 0.08 0.00 0.10 0.00 0.00 66.02 68.10 1kg1 s SER 43 CO -0.05 -0.28 0.71 -0.31 0.98 0.00 0.00 173.24 174.29 1kg1 s TYR 44 N 2.84 1.28 0.00 5.02 1.51 -1.26 -0.64 117.35 126.10 1kg1 s TYR 44 Ca 0.14 -0.81 0.00 0.00 -1.01 0.00 0.00 57.07 55.39 1kg1 s TYR 44 Cb -0.11 -2.10 0.00 0.00 -0.11 0.00 0.00 41.96 39.64 1kg1 s TYR 44 CO -0.24 -1.05 0.00 0.41 -1.11 0.00 0.00 175.55 173.56 1kg1 n GLY 45 N -2.16 -0.16 3.46 0.71 0.00 -1.26 -4.69 105.19 101.09 1kg1 n GLY 45 Ca 0.11 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.97 1kg1 n GLY 45 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1kg1 s GLU 46 N 0.00 0.89 -1.31 1.61 -1.05 -1.26 -4.95 118.70 112.63 1kg1 s GLU 46 Ca 0.00 0.33 -0.03 0.00 -0.15 0.00 0.00 54.97 55.12 1kg1 s GLU 46 Cb 0.00 0.42 0.01 0.00 -0.44 0.00 0.00 34.13 34.12 1kg1 s GLU 46 CO 0.00 -0.23 0.88 0.41 0.95 0.00 0.00 175.26 177.27 1kg1 n GLY 47 N 1.49 -0.37 3.24 -3.83 0.00 -1.26 -3.53 105.19 100.93 1kg1 n GLY 47 Ca -0.18 0.14 -0.26 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.51 -0.46 2.78 -0.02 0.00 -1.26 -4.92 105.19 99.80 1kg1 n GLY 48 Ca -0.22 1.17 -0.31 0.00 0.00 0.00 0.00 46.02 46.67 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 -0.18 5.03 0.00 1.61 2.85 -1.23 -5.04 115.26 118.29 1kg1 n ASN 49 Ca -0.01 -3.62 0.00 0.00 -0.11 0.00 0.00 54.58 50.85 1kg1 n ASN 49 Cb 0.59 -0.75 0.00 0.00 1.24 0.00 0.00 39.78 40.86 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 0.14 1.62 3.70 8.20 0.00 -1.26 -4.38 105.19 113.20 1kg1 n GLY 50 Ca 0.33 0.52 -0.23 0.00 0.00 0.00 0.00 46.02 46.64 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 2.66 -0.42 1.61 5.36 -1.26 -4.44 117.98 121.49 1kg1 s PHE 51 Ca 0.00 -0.38 0.07 0.00 -0.96 0.00 0.00 56.93 55.66 1kg1 s PHE 51 Cb 0.00 -1.55 0.23 0.00 -0.34 0.00 0.00 43.02 41.36 1kg1 s PHE 51 CO 0.00 0.41 0.56 0.94 -1.46 0.00 0.00 175.22 175.67 1kg1 n GLN 52 N -1.07 0.62 -1.68 10.12 -0.06 0.19 -4.69 117.38 120.80 1kg1 n GLN 52 Ca -0.04 -2.89 -0.51 0.00 -2.00 0.00 0.00 57.00 51.56 1kg1 n GLN 52 Cb 0.61 -1.35 -0.05 0.00 -4.06 0.00 0.00 30.24 25.39 1kg1 n GLN 52 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1kg1 n PRO 54 N 5.35 -2.07 -1.75 0.00 -0.04 -1.26 -4.84 135.00 130.39 1kg1 n PRO 54 Ca 0.22 -1.74 -0.42 0.00 -0.04 0.00 0.00 63.50 61.52 1kg1 n PRO 54 Cb 0.23 -1.38 -0.03 0.00 -0.04 0.00 0.00 33.50 32.29 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 -3.24 2.14 0.00 0.52 2.01 -1.26 -1.40 115.64 114.41 1kg1 s THR 55 Ca 0.67 0.07 0.00 0.00 0.31 0.00 0.00 61.69 62.74 1kg1 s THR 55 Cb -0.04 -3.05 0.00 0.00 0.01 0.00 0.00 72.50 69.42 1kg1 s THR 55 CO 0.49 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.04 1kg1 n GLY 56 N 3.97 0.63 3.27 4.40 0.00 -1.26 -5.06 105.19 111.14 1kg1 n GLY 56 Ca 0.16 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.38 1.70 -0.28 1.61 2.02 -0.49 -4.63 117.35 114.91 1kg1 s TYR 57 Ca 0.00 -0.43 -0.03 0.00 -0.37 0.00 0.00 57.07 56.24 1kg1 s TYR 57 Cb 0.00 -0.93 0.09 0.00 -0.40 0.00 0.00 41.96 40.72 1kg1 s TYR 57 CO 0.00 0.19 0.11 0.50 -1.57 0.00 0.00 175.55 174.78 1kg1 s ARG 58 N -1.90 0.33 -0.23 -0.62 3.00 0.13 -4.63 118.95 115.02 1kg1 s ARG 58 Ca 0.05 -0.60 -0.34 0.00 -1.00 0.00 0.00 55.73 53.84 1kg1 s ARG 58 Cb -0.10 -1.48 -0.15 0.00 0.00 0.00 0.00 34.95 33.21 1kg1 s ARG 58 CO 0.04 -0.95 1.07 0.94 0.00 0.00 0.00 175.30 176.40 1kg1 n GLN 59 N 5.15 0.00 0.00 5.12 7.27 -1.26 -1.34 117.38 132.32 1kg1 n GLN 59 Ca -0.05 0.00 0.16 0.00 0.07 0.00 0.00 57.00 57.17 1kg1 n GLN 59 Cb 0.43 -1.16 0.93 0.00 2.41 0.00 0.00 30.24 32.85 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13