#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 1.44 0.54 -1.24 1.81 -1.26 -5.05 118.95 115.19 1kg1 s ARG 2 Ca 0.00 -1.53 0.00 0.00 -1.72 0.00 0.00 55.73 52.48 1kg1 s ARG 2 Cb 0.00 -1.59 0.00 0.00 -0.45 0.00 0.00 34.95 32.91 1kg1 s ARG 2 CO 0.00 0.32 0.00 0.00 -0.68 0.00 0.00 175.30 174.94 1kg1 s ARG 4 N -4.27 1.58 -0.36 0.00 0.52 -0.58 -4.96 118.95 110.88 1kg1 s ARG 4 Ca 0.00 -1.89 -0.41 0.00 -0.52 0.00 0.00 55.73 52.91 1kg1 s ARG 4 Cb 0.00 -3.27 -0.16 0.00 0.52 0.00 0.00 34.95 32.04 1kg1 s ARG 4 CO 0.00 -0.97 1.87 0.66 0.02 0.00 0.00 175.30 176.88 1kg1 n TYR 5 N 4.27 1.80 -4.39 -0.53 4.01 -1.26 -4.27 117.16 116.79 1kg1 n TYR 5 Ca 0.03 0.61 -0.19 0.00 -0.16 0.00 0.00 57.90 58.19 1kg1 n TYR 5 Cb 0.42 -2.41 -0.10 0.00 -0.31 0.00 0.00 39.34 36.93 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 4.56 1.29 -0.26 -0.72 2.01 -0.51 -4.94 115.64 117.07 1kg1 s THR 6 Ca 1.05 -2.06 -0.06 0.00 0.31 0.00 0.00 61.69 60.93 1kg1 s THR 6 Cb -1.16 -2.47 -0.01 0.00 0.01 0.00 0.00 72.50 68.88 1kg1 s THR 6 CO 0.65 -0.26 0.04 -0.76 -0.69 0.00 0.00 174.62 173.60 1kg1 s LEU 7 N -3.39 3.43 0.24 4.42 1.02 -1.26 -0.30 118.68 122.85 1kg1 s LEU 7 Ca 0.30 -0.48 0.11 0.00 0.02 0.00 0.00 54.13 54.09 1kg1 s LEU 7 Cb 0.06 -1.85 -0.05 0.00 0.02 0.00 0.00 46.19 44.37 1kg1 s LEU 7 CO 0.11 -0.09 -0.19 0.00 0.02 0.00 0.00 176.35 176.20 1kg1 n ASP 10 N -0.88 3.60 0.00 0.00 8.00 0.50 -4.62 116.55 123.15 1kg1 n ASP 10 Ca 0.09 -3.13 0.00 0.00 0.71 0.00 0.00 54.79 52.46 1kg1 n ASP 10 Cb 0.53 -0.74 0.00 0.00 -0.02 0.00 0.00 41.12 40.89 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 -0.61 0.43 2.72 0.44 0.00 -1.26 -4.75 105.19 102.16 1kg1 n GLY 11 Ca 0.42 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.38 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 2.78 0.00 4.61 0.00 -1.26 -4.99 120.51 122.65 1kg1 n ALA 12 Ca 0.00 -2.51 0.00 0.00 0.00 0.00 0.00 53.44 50.93 1kg1 n ALA 12 Cb 0.08 -0.92 0.00 0.00 0.00 0.00 0.00 19.45 18.61 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 -0.46 0.00 -4.03 0.00 0.00 -1.26 -4.85 117.00 106.40 1kg1 n LEU 13 Ca 0.04 0.00 -0.47 0.00 0.00 0.00 0.00 56.01 55.57 1kg1 n LEU 13 Cb 0.82 0.00 -0.12 0.00 0.00 0.00 0.00 43.42 44.12 1kg1 n LEU 13 CO 0.11 0.00 1.81 1.17 0.00 0.00 0.00 177.39 180.48 1kg1 n LYS 14 N 0.00 0.00 -3.28 1.96 3.00 -1.26 -4.36 118.16 114.21 1kg1 n LYS 14 Ca 0.00 0.00 -0.39 0.00 -0.00 0.00 0.00 58.31 57.92 1kg1 n LYS 14 Cb 0.00 -1.38 -0.07 0.00 0.00 0.00 0.00 35.03 33.57 1kg1 n LYS 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1kg1 s ALA 15 N 6.82 3.56 0.04 3.14 0.00 -1.26 0.19 121.76 134.25 1kg1 s ALA 15 Ca 1.18 -0.51 0.09 0.00 0.00 0.00 0.00 51.96 52.71 1kg1 s ALA 15 Cb -1.28 -2.79 -0.03 0.00 0.00 0.00 0.00 23.12 19.02 1kg1 s ALA 15 CO 0.54 -0.51 -0.25 0.54 0.00 0.00 0.00 175.76 176.08 1kg1 s VAL 16 N 1.78 1.99 0.06 0.00 0.11 0.13 -4.88 120.40 119.58 1kg1 s VAL 16 Ca 0.22 -1.32 -0.25 0.00 -2.93 0.00 0.00 61.98 57.69 1kg1 s VAL 16 Cb -0.15 -1.70 -0.06 0.00 -1.53 0.00 0.00 36.38 32.93 1kg1 s VAL 16 CO 0.09 0.32 0.76 -0.94 -3.33 0.00 0.00 175.10 172.00 1kg1 s SER 17 N -1.21 7.23 0.06 3.54 1.04 -1.26 -1.15 113.70 121.95 1kg1 s SER 17 Ca 0.10 1.46 0.00 0.00 0.48 0.00 0.00 55.95 58.00 1kg1 s SER 17 Cb -0.10 -2.47 -0.04 0.00 0.10 0.00 0.00 66.02 63.52 1kg1 s SER 17 CO 0.02 0.04 -0.05 0.00 0.98 0.00 0.00 173.24 174.24 1kg1 s ALA 18 N -0.20 0.61 -1.11 5.32 0.00 0.59 -4.96 121.76 122.02 1kg1 s ALA 18 Ca 0.38 -1.14 -0.13 0.00 0.00 0.00 0.00 51.96 51.07 1kg1 s ALA 18 Cb -0.21 0.20 0.20 0.00 0.00 0.00 0.00 23.12 23.31 1kg1 s ALA 18 CO 0.23 -0.27 1.24 0.00 0.00 0.00 0.00 175.76 176.96 1kg1 s LEU 20 N 0.75 4.08 0.00 0.00 0.20 -1.26 -4.89 118.68 117.56 1kg1 s LEU 20 Ca 0.36 -0.03 0.07 0.00 0.69 0.00 0.00 54.13 55.21 1kg1 s LEU 20 Cb -0.06 -2.64 0.07 0.00 -0.43 0.00 0.00 46.19 43.13 1kg1 s LEU 20 CO -0.04 0.00 0.55 1.41 -0.29 0.00 0.00 176.35 177.98 1kg1 n HIS 21 N -0.86 -1.20 0.20 5.38 8.25 -1.26 -1.52 115.22 124.20 1kg1 n HIS 21 Ca -0.08 -2.25 0.06 0.00 -0.26 0.00 0.00 57.72 55.20 1kg1 n HIS 21 Cb 0.56 -0.48 0.41 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 -1.99 -1.77 114.58 115.49 1kg1 h GLU 22 Ca -0.32 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.04 1kg1 h GLU 22 Cb 1.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.51 1kg1 h GLU 22 CO 0.49 0.33 0.00 0.43 -1.00 0.00 0.00 179.01 179.26 1kg1 n SER 23 N -3.66 0.00 -4.32 1.42 7.64 -1.26 -4.77 113.62 108.67 1kg1 n SER 23 Ca -0.01 -1.13 -0.20 0.00 1.01 0.00 0.00 58.87 58.54 1kg1 n SER 23 Cb 0.44 0.00 -0.11 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 1.26 -0.04 1.43 2.56 -0.67 -5.15 118.70 116.09 1kg1 s GLU 24 Ca 0.38 -1.43 -0.12 0.00 0.00 0.00 0.00 54.97 53.80 1kg1 s GLU 24 Cb 0.17 -1.23 0.02 0.00 2.00 0.00 0.00 34.13 35.10 1kg1 s GLU 24 CO 0.29 0.24 0.27 -1.54 -0.56 0.00 0.00 175.26 173.96 1kg1 s SER 25 N -2.81 -0.18 0.28 -1.70 1.04 -1.26 -4.64 113.70 104.43 1kg1 s SER 25 Ca 0.17 0.16 0.02 0.00 0.48 0.00 0.00 55.95 56.77 1kg1 s SER 25 Cb -0.04 0.37 -0.04 0.00 0.10 0.00 0.00 66.02 66.40 1kg1 s SER 25 CO 0.06 -0.35 0.14 0.00 0.98 0.00 0.00 173.24 174.07 1kg1 s LEU 27 N -3.32 3.15 0.29 0.00 1.98 -1.26 -4.93 118.68 114.58 1kg1 s LEU 27 Ca 0.37 -0.13 -0.25 0.00 -2.89 0.00 0.00 54.13 51.23 1kg1 s LEU 27 Cb 0.06 -2.55 -0.09 0.00 0.66 0.00 0.00 46.19 44.27 1kg1 s LEU 27 CO 0.16 -2.91 0.89 -0.69 -1.89 0.00 0.00 176.35 171.90 1kg1 s VAL 28 N 11.03 4.29 0.00 1.68 1.01 -1.26 -0.40 120.40 136.75 1kg1 s VAL 28 Ca 0.77 1.72 0.00 0.00 0.00 0.00 0.00 61.98 64.46 1kg1 s VAL 28 Cb -0.10 -4.01 0.00 0.00 0.00 0.00 0.00 36.38 32.27 1kg1 s VAL 28 CO 0.08 0.20 0.00 -0.81 0.00 0.00 0.00 175.10 174.58 1kg1 n PRO 29 N 0.72 -0.43 -3.78 2.72 -0.04 -1.26 -4.91 135.00 128.01 1kg1 n PRO 29 Ca 0.00 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 -0.09 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 -0.12 -0.37 0.55 0.00 -0.96 -5.01 107.32 98.72 1kg1 s GLY 30 Ca 0.00 0.24 -0.02 0.00 0.00 0.00 0.00 44.72 44.94 1kg1 s GLY 30 CO 0.00 0.04 0.13 0.99 0.00 0.00 0.00 173.10 174.26 1kg1 s ASP 31 N -1.38 5.10 -0.23 1.64 1.11 -1.26 -1.32 116.67 120.33 1kg1 s ASP 31 Ca -0.13 -1.85 -0.21 0.00 0.18 0.00 0.00 52.55 50.54 1kg1 s ASP 31 Cb -0.05 -1.77 -0.02 0.00 1.07 0.00 0.00 42.92 42.14 1kg1 s ASP 31 CO 0.03 -0.45 0.63 0.00 1.18 0.00 0.00 175.17 176.57 1kg1 s ARG 34 N -1.82 0.50 1.64 0.00 3.00 0.57 -1.12 118.95 121.71 1kg1 s ARG 34 Ca 0.12 1.30 0.00 0.00 -1.00 0.00 0.00 55.73 56.16 1kg1 s ARG 34 Cb -0.10 0.66 0.00 0.00 0.00 0.00 0.00 34.95 35.51 1kg1 s ARG 34 CO 0.05 -0.21 0.00 0.41 0.00 0.00 0.00 175.30 175.54 1kg1 n GLY 35 N 5.36 1.14 1.03 8.12 0.00 -1.26 -1.35 105.19 118.23 1kg1 n GLY 35 Ca -0.11 0.39 0.01 0.00 0.00 0.00 0.00 46.02 46.30 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 -3.94 1.61 2.85 -1.26 -5.06 118.16 112.36 1kg1 n LYS 36 Ca 0.00 -1.35 -0.25 0.00 -1.05 0.00 0.00 58.31 55.66 1kg1 n LYS 36 Cb 0.00 -0.07 -0.17 0.00 -0.65 0.00 0.00 35.03 34.14 1kg1 n LYS 36 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1kg1 s SER 37 N -1.35 1.94 0.09 -5.58 0.15 -0.46 -5.13 113.70 103.37 1kg1 s SER 37 Ca 0.15 -0.24 0.09 0.00 0.70 0.00 0.00 55.95 56.65 1kg1 s SER 37 Cb 0.18 -0.73 -0.03 0.00 -1.71 0.00 0.00 66.02 63.73 1kg1 s SER 37 CO -0.08 -0.12 -0.24 0.00 1.20 0.00 0.00 173.24 174.01 1kg1 s ARG 38 N 1.65 1.36 -0.15 5.44 1.70 -1.26 -0.32 118.95 127.37 1kg1 s ARG 38 Ca 0.03 -1.17 -0.10 0.00 -0.47 0.00 0.00 55.73 54.02 1kg1 s ARG 38 Cb -0.13 -1.66 0.05 0.00 -0.57 0.00 0.00 34.95 32.64 1kg1 s ARG 38 CO -0.06 0.40 0.38 -1.17 -1.08 0.00 0.00 175.30 173.77 1kg1 s LEU 39 N -1.71 0.15 -0.27 -1.89 2.96 -0.10 -4.98 118.68 112.83 1kg1 s LEU 39 Ca 0.10 0.81 -0.02 0.00 -0.22 0.00 0.00 54.13 54.81 1kg1 s LEU 39 Cb -0.10 1.27 0.04 0.00 0.50 0.00 0.00 46.19 47.90 1kg1 s LEU 39 CO 0.04 -0.17 -0.03 -0.89 -1.32 0.00 0.00 176.35 173.97 1kg1 s THR 40 N 1.04 2.92 0.27 3.68 2.01 -1.26 -0.16 115.64 124.14 1kg1 s THR 40 Ca -0.07 -1.20 -0.12 0.00 0.31 0.00 0.00 61.69 60.62 1kg1 s THR 40 Cb -0.07 -2.58 0.00 0.00 0.01 0.00 0.00 72.50 69.86 1kg1 s THR 40 CO -0.08 0.05 0.50 -1.48 -0.69 0.00 0.00 174.62 172.92 1kg1 s LEU 41 N 1.29 0.37 -0.21 4.42 0.05 -0.44 -4.94 118.68 119.23 1kg1 s LEU 41 Ca -0.03 -1.01 -0.16 0.00 0.05 0.00 0.00 54.13 52.99 1kg1 s LEU 41 Cb -0.18 1.82 -0.04 0.00 -2.05 0.00 0.00 46.19 45.74 1kg1 s LEU 41 CO -0.03 -1.20 0.40 0.00 -0.55 0.00 0.00 176.35 174.98 1kg1 s SER 43 N 1.12 -1.39 0.41 0.00 0.15 -1.26 -4.82 113.70 107.91 1kg1 s SER 43 Ca 0.19 0.86 0.02 0.00 0.70 0.00 0.00 55.95 57.72 1kg1 s SER 43 Cb -0.15 2.16 -0.01 0.00 -1.71 0.00 0.00 66.02 66.31 1kg1 s SER 43 CO 0.08 -0.26 0.60 -0.31 1.20 0.00 0.00 173.24 174.55 1kg1 s TYR 44 N 2.86 3.21 0.00 3.44 2.02 -1.26 0.21 117.35 127.84 1kg1 s TYR 44 Ca 0.21 0.11 0.00 0.00 -0.37 0.00 0.00 57.07 57.01 1kg1 s TYR 44 Cb -0.15 -2.18 0.00 0.00 -0.40 0.00 0.00 41.96 39.23 1kg1 s TYR 44 CO -0.21 -0.22 0.00 0.41 -1.57 0.00 0.00 175.55 173.96 1kg1 n GLY 45 N -1.93 1.89 3.02 0.71 0.00 -1.26 -4.37 105.19 103.26 1kg1 n GLY 45 Ca 0.00 -1.45 0.00 0.00 0.00 0.00 0.00 46.02 44.57 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 -1.47 -1.39 -3.96 1.61 -0.58 -1.26 -3.31 120.64 110.28 1kg1 n GLU 46 Ca 0.00 0.35 -0.29 0.00 -0.42 0.00 0.00 57.16 56.80 1kg1 n GLU 46 Cb 0.00 -4.60 -0.07 0.00 -0.57 0.00 0.00 31.44 26.20 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 -0.05 -0.19 0.00 0.62 0.00 -1.26 -4.83 105.19 99.48 1kg1 n GLY 47 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -1.71 0.68 2.22 -0.02 0.00 -1.21 -4.87 105.19 100.29 1kg1 n GLY 48 Ca -0.11 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.69 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 0.00 6.48 -1.57 1.61 3.02 -1.26 -4.75 115.26 118.80 1kg1 n ASN 49 Ca 0.00 -3.15 -0.07 0.00 -0.03 0.00 0.00 54.58 51.33 1kg1 n ASN 49 Cb 0.00 -1.16 -0.02 0.00 -0.61 0.00 0.00 39.78 37.99 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kg1 n GLY 50 N 0.63 0.34 3.06 7.41 0.00 -1.26 -4.87 105.19 110.50 1kg1 n GLY 50 Ca 0.41 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.32 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 -1.82 0.57 -0.37 1.61 5.36 -1.26 -4.13 117.98 117.94 1kg1 s PHE 51 Ca 0.00 -0.62 0.03 0.00 -0.96 0.00 0.00 56.93 55.38 1kg1 s PHE 51 Cb 0.00 -0.36 0.16 0.00 -0.34 0.00 0.00 43.02 42.48 1kg1 s PHE 51 CO 0.00 -0.15 0.39 -1.14 -1.46 0.00 0.00 175.22 172.85 1kg1 s GLN 52 N -2.10 0.65 0.57 10.12 2.00 0.56 -4.00 119.66 127.46 1kg1 s GLN 52 Ca -0.07 -0.85 -0.21 0.00 -2.00 0.00 0.00 55.36 52.23 1kg1 s GLN 52 Cb -0.06 -0.70 -0.04 0.00 0.80 0.00 0.00 33.01 33.01 1kg1 s GLN 52 CO -0.02 -1.20 1.34 0.00 -0.50 0.00 0.00 175.29 174.92 1kg1 s PRO 54 N -3.02 1.54 0.19 0.00 0.04 -1.26 -4.92 135.00 127.56 1kg1 s PRO 54 Ca 0.74 0.43 -0.31 0.00 0.04 0.00 0.00 61.00 61.90 1kg1 s PRO 54 Cb -0.40 -1.87 -0.10 0.00 0.04 0.00 0.00 34.50 32.16 1kg1 s PRO 54 CO 0.46 -1.96 1.58 -0.08 0.04 0.00 0.00 177.00 177.05 1kg1 s THR 55 N -3.23 2.48 0.00 1.26 -1.32 -1.26 -1.48 115.64 112.09 1kg1 s THR 55 Ca 0.63 0.35 0.00 0.00 -1.21 0.00 0.00 61.69 61.46 1kg1 s THR 55 Cb -0.15 -3.23 0.00 0.00 -1.51 0.00 0.00 72.50 67.62 1kg1 s THR 55 CO 0.54 0.03 0.00 0.61 -2.21 0.00 0.00 174.62 173.59 1kg1 n GLY 56 N 3.51 0.75 3.27 6.08 0.00 -1.26 -5.04 105.19 112.49 1kg1 n GLY 56 Ca 0.13 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.73 1.80 -0.10 1.61 2.02 -0.55 -4.52 117.35 114.89 1kg1 s TYR 57 Ca 0.00 -0.39 -0.05 0.00 -0.37 0.00 0.00 57.07 56.26 1kg1 s TYR 57 Cb 0.00 -1.04 0.05 0.00 -0.40 0.00 0.00 41.96 40.57 1kg1 s TYR 57 CO 0.00 0.14 0.23 -0.98 -1.57 0.00 0.00 175.55 173.37 1kg1 s ARG 58 N -1.49 0.18 0.02 -0.62 1.70 -0.27 -4.50 118.95 113.96 1kg1 s ARG 58 Ca 0.07 0.51 -0.33 0.00 -0.47 0.00 0.00 55.73 55.51 1kg1 s ARG 58 Cb -0.09 -0.13 -0.17 0.00 -0.57 0.00 0.00 34.95 33.99 1kg1 s ARG 58 CO 0.03 -0.17 0.86 0.00 -1.08 0.00 0.00 175.30 174.94 1kg1 n GLN 59 N 4.31 0.00 0.00 3.89 10.64 -1.26 0.34 117.38 135.30 1kg1 n GLN 59 Ca -0.24 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.09 1kg1 n GLN 59 Cb 0.52 -1.24 0.94 0.00 -0.86 0.00 0.00 30.24 29.61 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23