#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 -3.21 -2.69 -1.24 5.12 -1.26 -4.94 116.66 108.44 1kg1 n ARG 2 Ca 0.00 2.62 -0.21 0.00 -1.93 0.00 0.00 57.85 58.32 1kg1 n ARG 2 Cb 0.00 -3.72 0.06 0.00 -1.16 0.00 0.00 32.46 27.65 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 -2.47 3.51 -3.18 0.00 5.12 0.36 -4.93 116.66 115.08 1kg1 n ARG 4 Ca 0.11 0.00 0.05 0.00 -1.93 0.00 0.00 57.85 56.08 1kg1 n ARG 4 Cb 0.60 0.00 -0.03 0.00 -1.16 0.00 0.00 32.46 31.87 1kg1 n ARG 4 CO 0.00 0.00 0.00 -0.47 -1.93 0.00 0.00 177.63 175.23 1kg1 s TYR 5 N 1.76 -0.17 0.24 -1.55 5.04 -1.26 -4.20 117.35 117.21 1kg1 s TYR 5 Ca 0.00 0.23 -0.01 0.00 -2.44 0.00 0.00 57.07 54.85 1kg1 s TYR 5 Cb 0.00 0.08 -0.03 0.00 0.35 0.00 0.00 41.96 42.36 1kg1 s TYR 5 CO 0.00 -0.09 0.22 -0.08 -1.34 0.00 0.00 175.55 174.26 1kg1 s THR 6 N 2.60 0.00 -0.49 4.34 -1.32 -0.54 -4.96 115.64 115.27 1kg1 s THR 6 Ca -0.05 -1.91 -0.15 0.00 -1.21 0.00 0.00 61.69 58.38 1kg1 s THR 6 Cb -0.06 -2.48 0.09 0.00 -1.51 0.00 0.00 72.50 68.55 1kg1 s THR 6 CO -0.11 0.00 0.41 -0.76 -2.21 0.00 0.00 174.62 171.94 1kg1 s LEU 7 N -3.19 5.75 0.14 9.08 1.43 -1.26 -0.06 118.68 130.56 1kg1 s LEU 7 Ca 0.37 -1.53 0.03 0.00 -1.03 0.00 0.00 54.13 51.98 1kg1 s LEU 7 Cb 0.05 -2.16 -0.04 0.00 0.03 0.00 0.00 46.19 44.07 1kg1 s LEU 7 CO 0.15 -0.70 0.21 0.00 0.23 0.00 0.00 176.35 176.24 1kg1 n ASP 10 N -2.06 4.14 0.00 0.00 8.00 0.52 -4.69 116.55 122.46 1kg1 n ASP 10 Ca 0.07 -2.70 0.00 0.00 0.71 0.00 0.00 54.79 52.87 1kg1 n ASP 10 Cb 0.54 -0.64 0.00 0.00 -0.02 0.00 0.00 41.12 40.99 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 0.27 0.34 2.76 0.44 0.00 -1.26 -4.76 105.19 102.99 1kg1 n GLY 11 Ca 0.22 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.20 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 1.00 2.89 0.00 4.61 0.00 -1.26 -4.98 120.51 122.76 1kg1 n ALA 12 Ca 0.00 -2.78 0.00 0.00 0.00 0.00 0.00 53.44 50.66 1kg1 n ALA 12 Cb 0.12 -0.91 0.00 0.00 0.00 0.00 0.00 19.45 18.67 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 -0.42 0.00 -3.98 0.00 -0.00 -1.26 -4.94 117.00 106.40 1kg1 n LEU 13 Ca 0.06 0.00 -0.41 0.00 -0.00 0.00 0.00 56.01 55.67 1kg1 n LEU 13 Cb 0.81 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 44.22 1kg1 n LEU 13 CO 0.14 0.00 -0.24 0.29 -0.00 0.00 0.00 177.39 177.58 1kg1 n LYS 14 N 0.00 0.00 -3.76 1.47 5.02 -1.26 -4.52 118.16 115.12 1kg1 n LYS 14 Ca 0.00 0.00 -0.25 0.00 -2.02 0.00 0.00 58.31 56.04 1kg1 n LYS 14 Cb 0.00 -0.92 -0.17 0.00 -0.02 0.00 0.00 35.03 33.92 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 -1.28 0.83 0.27 7.82 0.00 -1.26 0.20 121.76 128.34 1kg1 s ALA 15 Ca 0.56 -0.36 0.09 0.00 0.00 0.00 0.00 51.96 52.25 1kg1 s ALA 15 Cb -0.70 -0.92 -0.05 0.00 0.00 0.00 0.00 23.12 21.45 1kg1 s ALA 15 CO 0.55 -0.75 -0.14 0.14 0.00 0.00 0.00 175.76 175.57 1kg1 s VAL 16 N 1.92 2.07 -0.16 0.00 -7.23 0.28 -4.90 120.40 112.39 1kg1 s VAL 16 Ca 0.03 -2.26 -0.23 0.00 -1.81 0.00 0.00 61.98 57.71 1kg1 s VAL 16 Cb -0.14 -2.33 -0.02 0.00 0.56 0.00 0.00 36.38 34.44 1kg1 s VAL 16 CO -0.06 -0.39 0.71 -0.94 -0.31 0.00 0.00 175.10 174.11 1kg1 s SER 17 N -3.47 6.85 0.25 4.85 1.04 -1.26 -0.40 113.70 121.57 1kg1 s SER 17 Ca 0.28 1.03 0.12 0.00 0.48 0.00 0.00 55.95 57.86 1kg1 s SER 17 Cb -0.01 -2.40 -0.05 0.00 0.10 0.00 0.00 66.02 63.67 1kg1 s SER 17 CO 0.13 -0.27 -0.21 0.00 0.98 0.00 0.00 173.24 173.87 1kg1 s ALA 18 N 1.71 2.64 -0.81 5.32 0.00 0.91 -4.94 121.76 126.58 1kg1 s ALA 18 Ca 0.34 -1.80 -0.09 0.00 0.00 0.00 0.00 51.96 50.40 1kg1 s ALA 18 Cb -0.16 -0.27 0.21 0.00 0.00 0.00 0.00 23.12 22.90 1kg1 s ALA 18 CO 0.13 0.30 0.72 0.00 0.00 0.00 0.00 175.76 176.91 1kg1 s LEU 20 N -0.19 3.37 0.53 0.00 1.02 -1.26 -4.69 118.68 117.46 1kg1 s LEU 20 Ca 0.20 -0.56 0.03 0.00 0.02 0.00 0.00 54.13 53.82 1kg1 s LEU 20 Cb -0.13 -1.88 0.04 0.00 0.02 0.00 0.00 46.19 44.24 1kg1 s LEU 20 CO -0.08 -0.06 0.74 -1.00 0.02 0.00 0.00 176.35 175.98 1kg1 s HIS 21 N -2.29 2.64 0.33 0.29 3.76 -1.26 -0.49 115.29 118.26 1kg1 s HIS 21 Ca 0.33 -0.18 0.08 0.00 -0.15 0.00 0.00 55.06 55.13 1kg1 s HIS 21 Cb -0.06 -2.65 0.59 0.00 1.11 0.00 0.00 32.58 31.57 1kg1 s HIS 21 CO 0.22 -0.86 1.79 1.49 -0.85 0.00 0.00 174.74 176.53 1kg1 h GLU 22 N 0.17 0.25 0.00 1.40 4.81 -1.99 -1.13 114.58 118.08 1kg1 h GLU 22 Ca -0.40 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 58.74 1kg1 h GLU 22 Cb 1.29 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.65 1kg1 h GLU 22 CO 0.48 0.52 0.00 0.43 -0.73 0.00 0.00 179.01 179.71 1kg1 n SER 23 N -4.13 0.00 -4.26 1.04 7.64 -1.26 -4.74 113.62 107.90 1kg1 n SER 23 Ca -0.01 -1.22 -0.24 0.00 1.01 0.00 0.00 58.87 58.41 1kg1 n SER 23 Cb 0.38 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.45 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 1.21 0.00 1.43 2.12 -0.43 -5.14 118.70 115.89 1kg1 s GLU 24 Ca 0.33 -1.05 0.01 0.00 0.36 0.00 0.00 54.97 54.63 1kg1 s GLU 24 Cb 0.15 -1.39 -0.00 0.00 0.26 0.00 0.00 34.13 33.14 1kg1 s GLU 24 CO 0.26 0.34 -0.04 -1.12 -0.54 0.00 0.00 175.26 174.16 1kg1 s SER 25 N -1.57 0.43 0.49 -1.70 0.01 -1.26 -4.50 113.70 105.59 1kg1 s SER 25 Ca 0.06 -0.10 0.04 0.00 1.31 0.00 0.00 55.95 57.26 1kg1 s SER 25 Cb -0.09 -0.04 -0.02 0.00 0.21 0.00 0.00 66.02 66.08 1kg1 s SER 25 CO 0.03 0.02 0.12 0.00 0.41 0.00 0.00 173.24 173.82 1kg1 s LEU 27 N -3.95 3.02 0.31 0.00 2.96 -1.26 -4.92 118.68 114.85 1kg1 s LEU 27 Ca 0.22 -0.45 -0.27 0.00 -0.22 0.00 0.00 54.13 53.41 1kg1 s LEU 27 Cb 0.02 -2.56 -0.10 0.00 0.50 0.00 0.00 46.19 44.06 1kg1 s LEU 27 CO 0.12 -3.25 0.95 -0.69 -1.32 0.00 0.00 176.35 172.16 1kg1 s VAL 28 N 12.11 4.18 0.00 1.68 1.01 -1.26 -0.35 120.40 137.77 1kg1 s VAL 28 Ca 0.79 1.85 0.00 0.00 0.00 0.00 0.00 61.98 64.62 1kg1 s VAL 28 Cb -0.09 -4.04 0.00 0.00 0.00 0.00 0.00 36.38 32.25 1kg1 s VAL 28 CO 0.04 0.19 0.00 -0.81 0.00 0.00 0.00 175.10 174.51 1kg1 n PRO 29 N 0.67 -0.43 -3.79 2.72 -0.04 -1.26 -4.91 135.00 127.97 1kg1 n PRO 29 Ca 0.01 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.35 1kg1 n PRO 29 Cb 0.50 0.00 -0.08 0.00 -0.04 0.00 0.00 33.50 33.87 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 -2.68 -0.09 -0.35 0.55 0.00 -0.85 -5.00 107.32 98.90 1kg1 s GLY 30 Ca 0.00 0.08 -0.07 0.00 0.00 0.00 0.00 44.72 44.73 1kg1 s GLY 30 CO 0.00 -0.12 0.13 0.99 0.00 0.00 0.00 173.10 174.10 1kg1 s ASP 31 N -1.67 5.37 -0.43 1.64 1.11 -1.26 -1.22 116.67 120.21 1kg1 s ASP 31 Ca -0.10 -1.20 -0.23 0.00 0.18 0.00 0.00 52.55 51.21 1kg1 s ASP 31 Cb -0.04 -1.89 0.02 0.00 1.07 0.00 0.00 42.92 42.09 1kg1 s ASP 31 CO 0.00 -0.36 0.75 0.00 1.18 0.00 0.00 175.17 176.75 1kg1 s ARG 34 N -0.88 0.66 3.09 0.00 6.06 0.15 0.24 118.95 128.27 1kg1 s ARG 34 Ca 0.12 1.22 0.00 0.00 -2.50 0.00 0.00 55.73 54.57 1kg1 s ARG 34 Cb -0.10 0.26 0.00 0.00 0.06 0.00 0.00 34.95 35.17 1kg1 s ARG 34 CO 0.01 -0.15 0.00 0.41 -2.50 0.00 0.00 175.30 173.07 1kg1 n GLY 35 N 4.47 0.91 1.14 8.12 0.00 -1.26 -1.25 105.19 117.32 1kg1 n GLY 35 Ca -0.18 0.42 0.03 0.00 0.00 0.00 0.00 46.02 46.28 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 0.06 -4.21 1.61 2.85 -1.26 -5.07 118.16 112.14 1kg1 n LYS 36 Ca 0.00 -1.73 -0.16 0.00 -1.05 0.00 0.00 58.31 55.37 1kg1 n LYS 36 Cb 0.00 -0.22 -0.14 0.00 -0.65 0.00 0.00 35.03 34.02 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 -1.73 0.77 0.01 -5.58 1.04 -0.38 -5.15 113.70 102.67 1kg1 s SER 37 Ca 0.23 -0.15 -0.07 0.00 0.48 0.00 0.00 55.95 56.44 1kg1 s SER 37 Cb 0.27 -0.08 -0.00 0.00 0.10 0.00 0.00 66.02 66.31 1kg1 s SER 37 CO -0.11 0.06 0.13 -0.60 0.98 0.00 0.00 173.24 173.70 1kg1 s ARG 38 N -0.27 0.49 -0.12 4.02 3.52 -1.26 0.33 118.95 125.66 1kg1 s ARG 38 Ca 0.02 -0.44 -0.15 0.00 -0.13 0.00 0.00 55.73 55.03 1kg1 s ARG 38 Cb -0.03 0.20 0.04 0.00 -1.56 0.00 0.00 34.95 33.60 1kg1 s ARG 38 CO -0.00 -0.12 0.39 -1.17 -0.81 0.00 0.00 175.30 173.59 1kg1 s LEU 39 N -1.45 0.51 -0.30 -0.88 2.96 0.07 -4.97 118.68 114.62 1kg1 s LEU 39 Ca -0.14 0.67 -0.02 0.00 -0.22 0.00 0.00 54.13 54.42 1kg1 s LEU 39 Cb -0.07 1.39 0.05 0.00 0.50 0.00 0.00 46.19 48.05 1kg1 s LEU 39 CO 0.01 -0.21 0.00 -0.89 -1.32 0.00 0.00 176.35 173.95 1kg1 s THR 40 N -0.10 3.02 0.29 3.68 2.01 -1.26 0.93 115.64 124.21 1kg1 s THR 40 Ca -0.03 -1.36 -0.10 0.00 0.31 0.00 0.00 61.69 60.51 1kg1 s THR 40 Cb -0.03 -2.73 0.00 0.00 0.01 0.00 0.00 72.50 69.75 1kg1 s THR 40 CO 0.01 -0.10 0.51 -1.48 -0.69 0.00 0.00 174.62 172.87 1kg1 s LEU 41 N 1.26 0.48 -0.33 4.42 0.05 -0.36 -4.93 118.68 119.27 1kg1 s LEU 41 Ca -0.05 -1.10 -0.22 0.00 0.05 0.00 0.00 54.13 52.81 1kg1 s LEU 41 Cb -0.20 1.79 0.00 0.00 -2.05 0.00 0.00 46.19 45.73 1kg1 s LEU 41 CO -0.01 -1.24 0.70 0.00 -0.55 0.00 0.00 176.35 175.25 1kg1 s SER 43 N 1.72 -0.45 0.39 0.00 0.15 -1.26 -4.76 113.70 109.49 1kg1 s SER 43 Ca 0.28 -1.22 0.08 0.00 0.70 0.00 0.00 55.95 55.78 1kg1 s SER 43 Cb -0.14 1.37 0.00 0.00 -1.71 0.00 0.00 66.02 65.54 1kg1 s SER 43 CO 0.14 -0.19 0.52 -0.31 1.20 0.00 0.00 173.24 174.59 1kg1 s TYR 44 N 1.56 2.89 0.00 3.44 1.51 -1.26 -2.95 117.35 122.54 1kg1 s TYR 44 Ca 0.18 -0.35 0.00 0.00 -1.01 0.00 0.00 57.07 55.89 1kg1 s TYR 44 Cb -0.08 -2.24 0.00 0.00 -0.11 0.00 0.00 41.96 39.54 1kg1 s TYR 44 CO -0.05 -0.26 0.00 0.41 -1.11 0.00 0.00 175.55 174.53 1kg1 n GLY 45 N -1.75 5.09 3.38 0.71 0.00 -1.23 -4.68 105.19 106.71 1kg1 n GLY 45 Ca 0.05 -1.67 -0.32 0.00 0.00 0.00 0.00 46.02 44.08 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 4.06 2.46 0.00 1.61 0.41 -1.26 -4.81 118.70 121.18 1kg1 s GLU 46 Ca 0.00 -0.80 0.00 0.00 -0.41 0.00 0.00 54.97 53.76 1kg1 s GLU 46 Cb 0.00 -2.26 0.00 0.00 -1.78 0.00 0.00 34.13 30.09 1kg1 s GLU 46 CO 0.00 0.53 0.00 0.41 -0.49 0.00 0.00 175.26 175.71 1kg1 n GLY 47 N 2.56 1.51 0.00 -1.39 0.00 -1.26 -4.99 105.19 101.62 1kg1 n GLY 47 Ca -0.17 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.51 2.84 -0.02 0.00 -1.26 -5.06 105.19 101.19 1kg1 n GLY 48 Ca 0.00 0.34 -0.14 0.00 0.00 0.00 0.00 46.02 46.22 1kg1 n GLY 48 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1kg1 s ASN 49 N 0.00 0.75 0.19 1.61 0.01 -1.26 -5.09 114.94 111.14 1kg1 s ASN 49 Ca 0.00 -1.26 -0.23 0.00 -0.71 0.00 0.00 52.86 50.65 1kg1 s ASN 49 Cb 0.00 0.81 0.06 0.00 0.41 0.00 0.00 41.25 42.53 1kg1 s ASN 49 CO 0.00 -0.27 0.94 -0.83 -1.51 0.00 0.00 177.10 175.43 1kg1 s GLY 50 N 1.70 -0.12 0.35 0.66 0.00 -1.26 -5.13 107.32 103.52 1kg1 s GLY 50 Ca 0.15 -0.06 0.08 0.00 0.00 0.00 0.00 44.72 44.89 1kg1 s GLY 50 CO -0.10 0.36 0.29 -0.12 0.00 0.00 0.00 173.10 173.54 1kg1 s PHE 51 N -3.10 2.84 -0.40 1.90 5.36 -1.26 -3.54 117.98 119.78 1kg1 s PHE 51 Ca 0.14 -0.35 0.07 0.00 -0.96 0.00 0.00 56.93 55.83 1kg1 s PHE 51 Cb -0.02 -1.85 0.24 0.00 -0.34 0.00 0.00 43.02 41.04 1kg1 s PHE 51 CO 0.04 0.14 0.52 0.94 -1.46 0.00 0.00 175.22 175.40 1kg1 n GLN 52 N -1.38 0.64 -1.66 10.12 7.27 -1.15 -4.61 117.38 126.61 1kg1 n GLN 52 Ca -0.01 -3.09 -0.46 0.00 0.07 0.00 0.00 57.00 53.50 1kg1 n GLN 52 Cb 0.60 -1.29 -0.04 0.00 2.41 0.00 0.00 30.24 31.92 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 0.42 0.02 0.15 0.00 0.04 -1.26 -4.85 135.00 129.51 1kg1 s PRO 54 Ca 0.76 -0.14 -0.31 0.00 0.04 0.00 0.00 61.00 61.35 1kg1 s PRO 54 Cb -0.71 -1.75 -0.11 0.00 0.04 0.00 0.00 34.50 31.98 1kg1 s PRO 54 CO 0.43 -2.88 1.77 0.99 0.04 0.00 0.00 177.00 177.35 1kg1 s THR 55 N -3.42 2.40 0.00 1.26 2.01 -1.26 -1.28 115.64 115.35 1kg1 s THR 55 Ca 0.71 0.09 0.00 0.00 0.31 0.00 0.00 61.69 62.79 1kg1 s THR 55 Cb -0.08 -3.05 0.00 0.00 0.01 0.00 0.00 72.50 69.37 1kg1 s THR 55 CO 0.54 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.08 1kg1 n GLY 56 N 4.11 0.73 3.24 4.40 0.00 -1.26 -5.06 105.19 111.35 1kg1 n GLY 56 Ca 0.17 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.23 1.41 -0.19 1.61 2.02 -0.40 -4.51 117.35 115.05 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 -0.74 0.09 0.00 -0.40 0.00 0.00 41.96 40.91 1kg1 s TYR 57 CO 0.00 0.15 0.22 0.50 -1.57 0.00 0.00 175.55 174.85 1kg1 s ARG 58 N -2.61 0.18 -0.17 -0.62 3.00 0.14 -4.61 118.95 114.26 1kg1 s ARG 58 Ca 0.08 0.27 -0.36 0.00 -1.00 0.00 0.00 55.73 54.73 1kg1 s ARG 58 Cb -0.05 -1.05 -0.17 0.00 0.00 0.00 0.00 34.95 33.68 1kg1 s ARG 58 CO 0.03 -0.61 1.07 0.00 0.00 0.00 0.00 175.30 175.80 1kg1 n GLN 59 N 5.32 0.00 0.00 5.12 10.64 -1.26 -1.03 117.38 136.17 1kg1 n GLN 59 Ca -0.05 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.27 1kg1 n GLN 59 Cb 0.50 -1.26 0.93 0.00 -0.86 0.00 0.00 30.24 29.55 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23