#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 1.07 -0.04 -1.24 0.52 -1.26 -5.08 118.95 112.92 1kg1 s ARG 2 Ca 0.00 -1.43 -0.40 0.00 -0.52 0.00 0.00 55.73 53.39 1kg1 s ARG 2 Cb 0.00 -0.70 -0.18 0.00 0.52 0.00 0.00 34.95 34.59 1kg1 s ARG 2 CO 0.00 0.10 1.28 0.00 0.02 0.00 0.00 175.30 176.69 1kg1 s ARG 4 N 0.78 2.88 -0.81 0.00 3.00 -0.78 -4.91 118.95 119.11 1kg1 s ARG 4 Ca 0.91 -2.63 -0.20 0.00 0.00 0.00 0.00 55.73 53.81 1kg1 s ARG 4 Cb -1.17 -3.90 -0.21 0.00 0.00 0.00 0.00 34.95 29.67 1kg1 s ARG 4 CO 0.57 -1.21 2.07 0.66 0.00 0.00 0.00 175.30 177.38 1kg1 n TYR 5 N 3.41 0.32 -4.05 -0.53 4.01 -1.26 -4.54 117.16 114.53 1kg1 n TYR 5 Ca 0.11 0.22 -0.34 0.00 -0.16 0.00 0.00 57.90 57.73 1kg1 n TYR 5 Cb 0.39 -1.49 -0.07 0.00 -0.31 0.00 0.00 39.34 37.87 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 5.19 4.99 -0.70 -0.72 -4.23 0.29 -4.78 115.64 115.68 1kg1 s THR 6 Ca 1.10 -0.20 -0.25 0.00 -1.18 0.00 0.00 61.69 61.15 1kg1 s THR 6 Cb -0.93 -3.25 0.04 0.00 1.34 0.00 0.00 72.50 69.71 1kg1 s THR 6 CO 0.42 0.44 1.15 -0.76 -0.54 0.00 0.00 174.62 175.33 1kg1 s LEU 7 N -1.51 3.64 0.16 4.79 1.43 -1.26 -0.04 118.68 125.89 1kg1 s LEU 7 Ca 0.21 -0.63 0.04 0.00 -1.03 0.00 0.00 54.13 52.72 1kg1 s LEU 7 Cb -0.12 -2.54 -0.04 0.00 0.03 0.00 0.00 46.19 43.53 1kg1 s LEU 7 CO 0.11 -1.67 0.22 0.00 0.23 0.00 0.00 176.35 175.24 1kg1 n ASP 10 N 2.97 1.70 -1.62 0.00 5.75 -1.23 -4.35 116.55 119.78 1kg1 n ASP 10 Ca -0.18 -1.68 -0.06 0.00 -0.01 0.00 0.00 54.79 52.87 1kg1 n ASP 10 Cb 0.53 -0.09 -0.02 0.00 -1.03 0.00 0.00 41.12 40.52 1kg1 n ASP 10 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1kg1 n GLY 11 N 1.15 0.18 2.70 6.12 0.00 -1.26 -4.66 105.19 109.42 1kg1 n GLY 11 Ca 0.17 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.13 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 -1.05 2.43 0.00 4.61 0.00 -1.26 -5.01 120.51 120.23 1kg1 n ALA 12 Ca -0.06 -2.13 0.00 0.00 0.00 0.00 0.00 53.44 51.25 1kg1 n ALA 12 Cb 0.31 -0.94 0.00 0.00 0.00 0.00 0.00 19.45 18.82 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 -0.52 0.00 0.00 0.00 0.00 -1.26 -5.13 117.00 110.09 1kg1 n LEU 13 Ca 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 56.01 55.98 1kg1 n LEU 13 Cb 0.84 0.00 0.02 0.00 0.00 0.00 0.00 43.42 44.28 1kg1 n LEU 13 CO 0.06 0.00 0.68 0.29 0.00 0.00 0.00 177.39 178.42 1kg1 n LYS 14 N 0.00 0.66 -2.64 1.96 4.01 -1.26 -5.06 118.16 115.83 1kg1 n LYS 14 Ca 0.00 -1.45 -0.42 0.00 -0.51 0.00 0.00 58.31 55.92 1kg1 n LYS 14 Cb 0.00 1.93 -0.03 0.00 -0.51 0.00 0.00 35.03 36.42 1kg1 n LYS 14 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1kg1 s ALA 15 N -1.93 3.40 0.20 7.82 0.00 -1.26 -3.48 121.76 126.51 1kg1 s ALA 15 Ca 0.19 0.44 0.08 0.00 0.00 0.00 0.00 51.96 52.67 1kg1 s ALA 15 Cb -0.03 -3.44 -0.05 0.00 0.00 0.00 0.00 23.12 19.60 1kg1 s ALA 15 CO 0.06 -0.61 -0.14 0.54 0.00 0.00 0.00 175.76 175.61 1kg1 s VAL 16 N 1.97 1.70 0.33 0.00 0.11 0.65 -4.93 120.40 120.23 1kg1 s VAL 16 Ca 0.50 -2.18 -0.26 0.00 -2.93 0.00 0.00 61.98 57.11 1kg1 s VAL 16 Cb -0.20 -2.02 -0.10 0.00 -1.53 0.00 0.00 36.38 32.54 1kg1 s VAL 16 CO 0.19 -0.59 0.96 -0.44 -3.33 0.00 0.00 175.10 171.89 1kg1 s SER 17 N -3.27 7.29 -0.01 3.54 0.01 -1.26 -0.03 113.70 119.98 1kg1 s SER 17 Ca 0.22 1.87 0.00 0.00 1.31 0.00 0.00 55.95 59.35 1kg1 s SER 17 Cb -0.01 -2.58 0.01 0.00 0.21 0.00 0.00 66.02 63.65 1kg1 s SER 17 CO 0.06 -0.10 0.00 0.00 0.41 0.00 0.00 173.24 173.62 1kg1 s ALA 18 N -1.59 0.06 -1.04 1.44 0.00 0.94 -4.85 121.76 116.73 1kg1 s ALA 18 Ca 0.50 0.07 -0.15 0.00 0.00 0.00 0.00 51.96 52.38 1kg1 s ALA 18 Cb -0.20 -0.09 0.17 0.00 0.00 0.00 0.00 23.12 23.01 1kg1 s ALA 18 CO 0.25 -0.02 1.19 0.00 0.00 0.00 0.00 175.76 177.17 1kg1 s LEU 20 N 1.55 2.88 0.00 0.00 1.02 -1.26 -4.95 118.68 117.92 1kg1 s LEU 20 Ca 0.34 -0.79 0.08 0.00 0.02 0.00 0.00 54.13 53.78 1kg1 s LEU 20 Cb -0.05 -1.44 0.08 0.00 0.02 0.00 0.00 46.19 44.79 1kg1 s LEU 20 CO -0.06 0.04 0.63 1.41 0.02 0.00 0.00 176.35 178.39 1kg1 n HIS 21 N -0.54 -1.76 0.23 0.29 8.25 -1.26 -1.87 115.22 118.56 1kg1 n HIS 21 Ca -0.07 -2.06 0.08 0.00 -0.26 0.00 0.00 57.72 55.40 1kg1 n HIS 21 Cb 0.58 -0.49 0.55 0.00 1.12 0.00 0.00 29.99 31.76 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 -1.98 -0.09 114.58 117.18 1kg1 h GLU 22 Ca -0.28 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 1kg1 h GLU 22 Cb 1.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.43 1kg1 h GLU 22 CO 0.41 0.20 0.00 0.43 -1.00 0.00 0.00 179.01 179.06 1kg1 n SER 23 N -3.98 0.00 -4.27 1.42 7.64 -1.26 -4.76 113.62 108.40 1kg1 n SER 23 Ca -0.02 -0.98 -0.21 0.00 1.01 0.00 0.00 58.87 58.67 1kg1 n SER 23 Cb 0.28 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.37 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 1.10 -0.14 1.43 2.56 -0.05 -5.15 118.70 116.46 1kg1 s GLU 24 Ca 0.46 -1.24 -0.12 0.00 0.00 0.00 0.00 54.97 54.07 1kg1 s GLU 24 Cb 0.21 -1.14 0.04 0.00 2.00 0.00 0.00 34.13 35.24 1kg1 s GLU 24 CO 0.35 0.24 0.36 -1.12 -0.56 0.00 0.00 175.26 174.53 1kg1 s SER 25 N -2.31 -0.38 0.40 -1.70 0.01 -1.26 -4.52 113.70 103.93 1kg1 s SER 25 Ca 0.09 0.73 0.04 0.00 1.31 0.00 0.00 55.95 58.12 1kg1 s SER 25 Cb -0.07 0.72 -0.05 0.00 0.21 0.00 0.00 66.02 66.83 1kg1 s SER 25 CO 0.04 -0.13 0.05 0.00 0.41 0.00 0.00 173.24 173.61 1kg1 s LEU 27 N -3.64 2.54 0.56 0.00 2.96 -1.26 -4.89 118.68 114.95 1kg1 s LEU 27 Ca 0.28 -0.89 -0.17 0.00 -0.22 0.00 0.00 54.13 53.13 1kg1 s LEU 27 Cb 0.06 -2.59 -0.05 0.00 0.50 0.00 0.00 46.19 44.12 1kg1 s LEU 27 CO 0.13 -4.37 1.05 0.54 -1.32 0.00 0.00 176.35 172.38 1kg1 s VAL 28 N 15.78 3.86 0.26 1.68 0.11 -1.26 -0.09 120.40 140.75 1kg1 s VAL 28 Ca 0.81 0.95 -0.04 0.00 -2.93 0.00 0.00 61.98 60.76 1kg1 s VAL 28 Cb -0.06 -3.43 0.06 0.00 -1.53 0.00 0.00 36.38 31.43 1kg1 s VAL 28 CO 0.15 -0.46 0.29 -0.81 -3.33 0.00 0.00 175.10 170.95 1kg1 n PRO 29 N -1.74 -0.91 -3.77 1.54 -0.04 -1.26 -4.86 135.00 123.96 1kg1 n PRO 29 Ca 0.09 -0.45 -0.11 0.00 -0.04 0.00 0.00 63.50 62.98 1kg1 n PRO 29 Cb 0.53 -0.36 -0.07 0.00 -0.04 0.00 0.00 33.50 33.56 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 -3.33 -0.10 -0.22 0.55 0.00 -0.03 -4.99 107.32 99.20 1kg1 s GLY 30 Ca 0.17 -0.04 -0.08 0.00 0.00 0.00 0.00 44.72 44.78 1kg1 s GLY 30 CO 0.13 -0.25 0.08 0.99 0.00 0.00 0.00 173.10 174.05 1kg1 s ASP 31 N -2.06 5.44 -0.29 1.64 1.11 -1.26 -1.38 116.67 119.87 1kg1 s ASP 31 Ca -0.05 -0.06 -0.10 0.00 0.18 0.00 0.00 52.55 52.52 1kg1 s ASP 31 Cb -0.01 -1.96 -0.02 0.00 1.07 0.00 0.00 42.92 42.00 1kg1 s ASP 31 CO -0.03 0.05 0.15 0.00 1.18 0.00 0.00 175.17 176.52 1kg1 s ARG 34 N 0.66 1.44 0.84 0.00 3.52 0.12 -0.98 118.95 124.55 1kg1 s ARG 34 Ca 0.14 -2.14 0.00 0.00 -0.13 0.00 0.00 55.73 53.60 1kg1 s ARG 34 Cb -0.13 -2.54 0.00 0.00 -1.56 0.00 0.00 34.95 30.72 1kg1 s ARG 34 CO 0.04 -1.15 0.00 0.41 -0.81 0.00 0.00 175.30 173.78 1kg1 n GLY 35 N 3.43 1.15 0.47 8.12 0.00 -1.26 -0.92 105.19 116.19 1kg1 n GLY 35 Ca 0.08 0.44 0.03 0.00 0.00 0.00 0.00 46.02 46.57 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 0.34 -3.92 1.61 2.85 -1.26 -5.01 118.16 112.77 1kg1 n LYS 36 Ca 0.00 -1.49 -0.30 0.00 -1.05 0.00 0.00 58.31 55.47 1kg1 n LYS 36 Cb 0.00 -0.73 -0.16 0.00 -0.65 0.00 0.00 35.03 33.50 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 -1.56 3.53 0.14 -5.58 0.01 -0.09 -5.12 113.70 105.02 1kg1 s SER 37 Ca 0.11 -1.02 -0.09 0.00 1.31 0.00 0.00 55.95 56.26 1kg1 s SER 37 Cb 0.10 -1.09 -0.06 0.00 0.21 0.00 0.00 66.02 65.18 1kg1 s SER 37 CO -0.01 -0.22 0.44 0.00 0.41 0.00 0.00 173.24 173.87 1kg1 s ARG 38 N 1.48 3.76 0.09 12.44 1.70 -1.26 0.12 118.95 137.27 1kg1 s ARG 38 Ca -0.04 0.16 0.00 0.00 -0.47 0.00 0.00 55.73 55.39 1kg1 s ARG 38 Cb -0.18 -2.88 -0.04 0.00 -0.57 0.00 0.00 34.95 31.29 1kg1 s ARG 38 CO -0.07 0.47 -0.03 -0.51 -1.08 0.00 0.00 175.30 174.09 1kg1 s LEU 39 N -2.30 2.36 -0.22 -1.89 2.01 0.85 -4.96 118.68 114.53 1kg1 s LEU 39 Ca 0.39 -1.05 -0.04 0.00 0.01 0.00 0.00 54.13 53.45 1kg1 s LEU 39 Cb -0.13 0.10 0.10 0.00 0.01 0.00 0.00 46.19 46.27 1kg1 s LEU 39 CO 0.21 -0.57 0.20 -0.89 1.01 0.00 0.00 176.35 176.31 1kg1 s THR 40 N -3.82 -0.28 0.34 5.49 2.01 -1.26 -0.18 115.64 117.95 1kg1 s THR 40 Ca 0.12 -0.26 -0.04 0.00 0.31 0.00 0.00 61.69 61.82 1kg1 s THR 40 Cb 0.07 -0.75 0.02 0.00 0.01 0.00 0.00 72.50 71.85 1kg1 s THR 40 CO -0.05 -0.32 0.52 0.18 -0.69 0.00 0.00 174.62 174.26 1kg1 n LEU 41 N 5.30 0.00 -4.57 4.42 4.77 -0.48 -4.95 117.00 121.50 1kg1 n LEU 41 Ca -0.05 -2.66 -0.35 0.00 -0.03 0.00 0.00 56.01 52.91 1kg1 n LEU 41 Cb 0.48 2.66 -0.11 0.00 -2.33 0.00 0.00 43.42 44.12 1kg1 n LEU 41 CO 0.07 -0.66 -0.27 0.00 -1.33 0.00 0.00 177.39 175.20 1kg1 s SER 43 N 0.77 -1.07 0.46 0.00 0.01 -1.26 -5.02 113.70 107.58 1kg1 s SER 43 Ca 0.03 1.52 -0.03 0.00 1.31 0.00 0.00 55.95 58.78 1kg1 s SER 43 Cb -0.14 2.09 -0.02 0.00 0.21 0.00 0.00 66.02 68.16 1kg1 s SER 43 CO 0.02 -0.22 0.73 -0.31 0.41 0.00 0.00 173.24 173.87 1kg1 s TYR 44 N 2.62 3.44 0.00 2.43 2.02 -1.26 -1.51 117.35 125.09 1kg1 s TYR 44 Ca -0.07 0.57 0.00 0.00 -0.37 0.00 0.00 57.07 57.20 1kg1 s TYR 44 Cb -0.10 -2.27 0.00 0.00 -0.40 0.00 0.00 41.96 39.18 1kg1 s TYR 44 CO -0.19 -0.28 0.00 0.41 -1.57 0.00 0.00 175.55 173.92 1kg1 n GLY 45 N -2.16 3.26 0.09 0.71 0.00 -1.26 -4.55 105.19 101.28 1kg1 n GLY 45 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 46.02 45.29 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 0.00 1.02 -3.13 1.61 -0.58 -1.26 -4.37 120.64 113.92 1kg1 n GLU 46 Ca 0.00 -0.02 0.02 0.00 -0.42 0.00 0.00 57.16 56.74 1kg1 n GLU 46 Cb 0.00 -1.08 -0.00 0.00 -0.57 0.00 0.00 31.44 29.78 1kg1 n GLU 46 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 1kg1 s GLY 47 N -0.85 -1.28 0.46 0.62 0.00 -1.26 -5.00 107.32 100.01 1kg1 s GLY 47 Ca 0.00 0.76 0.41 0.00 0.00 0.00 0.00 44.72 45.90 1kg1 s GLY 47 CO 0.00 3.79 1.32 0.61 0.00 0.00 0.00 173.10 178.83 1kg1 n GLY 48 N 4.70 -0.82 2.11 0.20 0.00 -1.26 0.19 105.19 110.31 1kg1 n GLY 48 Ca 0.08 0.60 -0.20 0.00 0.00 0.00 0.00 46.02 46.50 1kg1 n GLY 48 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1kg1 n ASN 49 N -3.74 6.42 0.00 1.61 4.13 -1.26 -4.35 115.26 118.07 1kg1 n ASN 49 Ca 0.37 -3.09 0.00 0.00 1.68 0.00 0.00 54.58 53.54 1kg1 n ASN 49 Cb 1.67 -1.13 0.00 0.00 -1.54 0.00 0.00 39.78 38.77 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1kg1 n GLY 50 N 0.62 -2.12 3.32 7.41 0.00 0.52 -5.14 105.19 109.80 1kg1 n GLY 50 Ca 0.37 1.03 -0.39 0.00 0.00 0.00 0.00 46.02 47.03 1kg1 n GLY 50 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1kg1 n PHE 51 N 0.00 -2.13 -4.01 1.61 -0.00 -1.26 -3.98 117.46 107.68 1kg1 n PHE 51 Ca 0.00 0.44 -0.00 0.00 -0.00 0.00 0.00 57.45 57.89 1kg1 n PHE 51 Cb 0.00 -1.78 -0.00 0.00 -0.00 0.00 0.00 39.48 37.70 1kg1 n PHE 51 CO 0.00 0.00 0.00 0.94 -0.00 0.00 0.00 176.76 177.70 1kg1 n GLN 52 N 0.95 0.28 -4.39 -4.13 -0.06 -0.57 -4.78 117.38 104.69 1kg1 n GLN 52 Ca 0.09 -0.07 -0.22 0.00 -2.00 0.00 0.00 57.00 54.80 1kg1 n GLN 52 Cb 0.47 0.05 -0.13 0.00 -4.06 0.00 0.00 30.24 26.58 1kg1 n GLN 52 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1kg1 s PRO 54 N -1.39 0.14 0.23 0.00 0.04 -1.26 -4.87 135.00 127.89 1kg1 s PRO 54 Ca 0.03 -0.09 -0.31 0.00 0.04 0.00 0.00 61.00 60.67 1kg1 s PRO 54 Cb -0.09 -1.76 -0.11 0.00 0.04 0.00 0.00 34.50 32.58 1kg1 s PRO 54 CO 0.02 -2.80 1.64 0.99 0.04 0.00 0.00 177.00 176.89 1kg1 s THR 55 N -3.41 2.16 0.00 1.26 2.01 -1.26 -1.26 115.64 115.15 1kg1 s THR 55 Ca 0.70 0.13 0.00 0.00 0.31 0.00 0.00 61.69 62.82 1kg1 s THR 55 Cb -0.09 -3.08 0.00 0.00 0.01 0.00 0.00 72.50 69.34 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 3.23 0.94 3.39 4.40 0.00 -1.26 -5.04 105.19 110.85 1kg1 n GLY 56 Ca 0.12 0.00 -0.28 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 -2.64 2.25 -0.07 1.61 2.02 -0.39 -4.70 117.35 115.43 1kg1 s TYR 57 Ca 0.00 -0.38 -0.03 0.00 -0.37 0.00 0.00 57.07 56.29 1kg1 s TYR 57 Cb 0.00 -1.18 0.04 0.00 -0.40 0.00 0.00 41.96 40.43 1kg1 s TYR 57 CO 0.00 0.39 0.13 0.50 -1.57 0.00 0.00 175.55 175.00 1kg1 s ARG 58 N -2.30 0.00 -0.14 -0.62 3.00 -0.15 -4.56 118.95 114.19 1kg1 s ARG 58 Ca 0.16 0.51 -0.35 0.00 -1.00 0.00 0.00 55.73 55.04 1kg1 s ARG 58 Cb -0.09 -0.35 -0.17 0.00 0.00 0.00 0.00 34.95 34.34 1kg1 s ARG 58 CO 0.07 -0.32 1.04 0.00 0.00 0.00 0.00 175.30 176.10 1kg1 n GLN 59 N 5.32 0.00 0.00 5.12 10.64 -1.26 0.07 117.38 137.27 1kg1 n GLN 59 Ca -0.04 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.29 1kg1 n GLN 59 Cb 0.50 -1.25 0.94 0.00 -0.86 0.00 0.00 30.24 29.57 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23