#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 3.12 0.00 -1.24 1.81 -1.26 -5.09 118.95 116.29 1kg1 s ARG 2 Ca 0.00 -0.49 0.00 0.00 -1.72 0.00 0.00 55.73 53.52 1kg1 s ARG 2 Cb 0.00 -2.58 0.00 0.00 -0.45 0.00 0.00 34.95 31.92 1kg1 s ARG 2 CO 0.00 -0.20 0.00 0.00 -0.68 0.00 0.00 175.30 174.42 1kg1 n ARG 4 N -0.86 4.29 -1.64 0.00 3.00 0.95 -4.96 116.66 117.45 1kg1 n ARG 4 Ca 0.00 -4.58 -0.59 0.00 -0.00 0.00 0.00 57.85 52.68 1kg1 n ARG 4 Cb 0.00 -2.48 -0.08 0.00 0.00 0.00 0.00 32.46 29.90 1kg1 n ARG 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 1kg1 n TYR 5 N 1.20 1.86 -4.16 -0.14 4.02 -1.26 -4.33 117.16 114.35 1kg1 n TYR 5 Ca 0.27 0.63 -0.14 0.00 -0.01 0.00 0.00 57.90 58.66 1kg1 n TYR 5 Cb 0.34 -2.41 -0.08 0.00 -0.02 0.00 0.00 39.34 37.17 1kg1 n TYR 5 CO 0.00 0.00 0.00 -0.08 -1.01 0.00 0.00 176.86 175.77 1kg1 s THR 6 N 4.18 0.00 -0.28 -0.72 -1.32 -0.53 -4.97 115.64 112.01 1kg1 s THR 6 Ca 1.03 -1.82 -0.12 0.00 -1.21 0.00 0.00 61.69 59.57 1kg1 s THR 6 Cb -1.16 -2.48 -0.04 0.00 -1.51 0.00 0.00 72.50 67.31 1kg1 s THR 6 CO 0.67 0.00 0.26 -0.76 -2.21 0.00 0.00 174.62 172.57 1kg1 s LEU 7 N -3.20 4.04 0.30 9.08 1.43 -1.26 0.39 118.68 129.46 1kg1 s LEU 7 Ca 0.35 0.08 0.10 0.00 -1.03 0.00 0.00 54.13 53.63 1kg1 s LEU 7 Cb 0.03 -2.23 -0.05 0.00 0.03 0.00 0.00 46.19 43.98 1kg1 s LEU 7 CO 0.17 -0.10 -0.09 0.00 0.23 0.00 0.00 176.35 176.55 1kg1 n ASP 10 N 3.10 2.54 -2.05 0.00 8.00 -1.26 -4.15 116.55 122.73 1kg1 n ASP 10 Ca -0.17 -3.86 -0.00 0.00 0.71 0.00 0.00 54.79 51.47 1kg1 n ASP 10 Cb 0.53 -0.51 -0.00 0.00 -0.02 0.00 0.00 41.12 41.12 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 -1.03 -0.35 0.00 0.44 0.00 -1.26 -4.79 105.19 98.19 1kg1 n GLY 11 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.28 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 -2.05 0.00 -0.13 4.61 0.00 -1.26 -4.94 120.51 116.74 1kg1 n ALA 12 Ca -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1kg1 n ALA 12 Cb 0.35 0.00 0.18 0.00 0.00 0.00 0.00 19.45 19.98 1kg1 n ALA 12 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 1kg1 h LEU 13 N 0.00 0.78 0.00 0.00 -0.00 -2.03 -3.48 115.31 110.58 1kg1 h LEU 13 Ca 0.00 -0.15 0.00 0.00 -0.00 0.00 0.00 57.88 57.73 1kg1 h LEU 13 Cb 0.00 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 40.46 1kg1 h LEU 13 CO 0.00 0.78 0.00 1.17 -0.00 0.00 0.00 178.44 180.39 1kg1 n LYS 14 N -4.26 -1.31 -2.05 0.17 3.00 -1.26 -5.10 118.16 107.35 1kg1 n LYS 14 Ca 0.04 0.00 -0.43 0.00 -0.00 0.00 0.00 58.31 57.92 1kg1 n LYS 14 Cb 0.24 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.25 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 -1.00 3.35 0.05 3.14 0.00 -1.26 -4.10 121.76 121.93 1kg1 s ALA 15 Ca 0.00 0.63 0.05 0.00 0.00 0.00 0.00 51.96 52.64 1kg1 s ALA 15 Cb 0.00 -3.83 -0.04 0.00 0.00 0.00 0.00 23.12 19.25 1kg1 s ALA 15 CO 0.00 -1.83 -0.07 0.14 0.00 0.00 0.00 175.76 174.01 1kg1 s VAL 16 N 5.01 3.61 0.67 0.00 -7.23 0.15 -4.80 120.40 117.81 1kg1 s VAL 16 Ca 0.74 -0.95 -0.17 0.00 -1.81 0.00 0.00 61.98 59.78 1kg1 s VAL 16 Cb -0.28 -2.63 -0.00 0.00 0.56 0.00 0.00 36.38 34.03 1kg1 s VAL 16 CO 0.30 0.27 1.24 -0.24 -0.31 0.00 0.00 175.10 176.36 1kg1 n SER 17 N 1.17 1.76 -3.73 4.85 2.88 -1.26 -1.30 113.62 117.99 1kg1 n SER 17 Ca -0.14 0.79 -0.11 0.00 -1.33 0.00 0.00 58.87 58.08 1kg1 n SER 17 Cb 0.52 -1.53 -0.06 0.00 -0.75 0.00 0.00 64.21 62.39 1kg1 n SER 17 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1kg1 s ALA 18 N -1.51 -0.68 -0.50 -1.46 0.00 0.16 -4.79 121.76 112.98 1kg1 s ALA 18 Ca 0.81 -0.13 -0.03 0.00 0.00 0.00 0.00 51.96 52.61 1kg1 s ALA 18 Cb -0.37 0.48 0.13 0.00 0.00 0.00 0.00 23.12 23.36 1kg1 s ALA 18 CO 0.42 -0.51 0.30 0.00 0.00 0.00 0.00 175.76 175.97 1kg1 s LEU 20 N 0.62 2.37 0.00 0.00 2.34 -1.26 -4.94 118.68 117.81 1kg1 s LEU 20 Ca 0.12 -1.28 0.03 0.00 0.06 0.00 0.00 54.13 53.06 1kg1 s LEU 20 Cb -0.22 -0.52 0.03 0.00 -0.56 0.00 0.00 46.19 44.92 1kg1 s LEU 20 CO -0.04 -0.47 0.28 1.41 -1.06 0.00 0.00 176.35 176.47 1kg1 n HIS 21 N -0.64 0.02 0.21 3.48 8.25 -1.26 -0.03 115.22 125.25 1kg1 n HIS 21 Ca -0.04 -2.43 0.08 0.00 -0.26 0.00 0.00 57.72 55.07 1kg1 n HIS 21 Cb 0.65 -0.42 0.47 0.00 1.12 0.00 0.00 29.99 31.81 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 3.07 -1.99 -1.52 114.58 113.73 1kg1 h GLU 22 Ca -0.38 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.48 1kg1 h GLU 22 Cb 1.30 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.21 1kg1 h GLU 22 CO 0.61 0.28 0.00 0.43 -1.40 0.00 0.00 179.01 178.92 1kg1 n SER 23 N -3.63 0.00 -4.25 1.42 7.64 -1.26 -4.77 113.62 108.76 1kg1 n SER 23 Ca -0.01 -0.80 -0.16 0.00 1.01 0.00 0.00 58.87 58.91 1kg1 n SER 23 Cb 0.40 -0.05 -0.10 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 -2.10 1.05 0.05 1.43 2.12 -0.57 -5.16 118.70 115.51 1kg1 s GLU 24 Ca 0.42 -1.36 -0.01 0.00 0.36 0.00 0.00 54.97 54.39 1kg1 s GLU 24 Cb 0.21 -0.75 -0.04 0.00 0.26 0.00 0.00 34.13 33.80 1kg1 s GLU 24 CO 0.37 0.12 -0.03 0.45 -0.54 0.00 0.00 175.26 175.63 1kg1 s SER 25 N -2.85 0.48 0.31 -1.70 0.15 -1.26 -4.53 113.70 104.30 1kg1 s SER 25 Ca 0.13 -0.98 0.05 0.00 0.70 0.00 0.00 55.95 55.85 1kg1 s SER 25 Cb -0.01 0.20 -0.03 0.00 -1.71 0.00 0.00 66.02 64.47 1kg1 s SER 25 CO 0.02 -0.59 0.22 0.00 1.20 0.00 0.00 173.24 174.09 1kg1 s LEU 27 N -3.36 3.33 0.39 0.00 2.96 -1.26 -4.95 118.68 115.79 1kg1 s LEU 27 Ca 0.38 -1.43 -0.26 0.00 -0.22 0.00 0.00 54.13 52.61 1kg1 s LEU 27 Cb 0.04 -2.57 -0.09 0.00 0.50 0.00 0.00 46.19 44.07 1kg1 s LEU 27 CO 0.22 -2.28 1.19 0.54 -1.32 0.00 0.00 176.35 174.71 1kg1 s VAL 28 N 8.14 3.06 0.29 1.68 0.11 -1.26 -0.09 120.40 132.33 1kg1 s VAL 28 Ca 0.61 0.93 -0.05 0.00 -2.93 0.00 0.00 61.98 60.54 1kg1 s VAL 28 Cb -0.02 -3.54 0.07 0.00 -1.53 0.00 0.00 36.38 31.37 1kg1 s VAL 28 CO 0.02 0.12 0.32 -0.81 -3.33 0.00 0.00 175.10 171.42 1kg1 n PRO 29 N 0.23 -0.96 -3.77 1.54 -0.04 -1.26 -4.87 135.00 125.87 1kg1 n PRO 29 Ca 0.03 -0.50 -0.12 0.00 -0.04 0.00 0.00 63.50 62.87 1kg1 n PRO 29 Cb 0.45 -0.40 -0.08 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 -3.39 -0.12 -0.35 0.55 0.00 -0.99 -5.01 107.32 98.01 1kg1 s GLY 30 Ca 0.19 0.11 -0.09 0.00 0.00 0.00 0.00 44.72 44.94 1kg1 s GLY 30 CO 0.14 -0.10 0.15 0.99 0.00 0.00 0.00 173.10 174.29 1kg1 s ASP 31 N -1.76 5.52 -0.24 1.64 1.11 -1.26 -1.14 116.67 120.54 1kg1 s ASP 31 Ca -0.09 -1.05 -0.21 0.00 0.18 0.00 0.00 52.55 51.38 1kg1 s ASP 31 Cb -0.03 -1.95 -0.02 0.00 1.07 0.00 0.00 42.92 42.00 1kg1 s ASP 31 CO -0.00 -0.35 0.64 0.00 1.18 0.00 0.00 175.17 176.64 1kg1 s ARG 34 N 0.52 1.05 0.38 0.00 3.52 0.13 -0.91 118.95 123.64 1kg1 s ARG 34 Ca 0.11 -1.30 0.00 0.00 -0.13 0.00 0.00 55.73 54.41 1kg1 s ARG 34 Cb -0.12 -2.44 0.00 0.00 -1.56 0.00 0.00 34.95 30.83 1kg1 s ARG 34 CO 0.01 -0.92 0.00 0.41 -0.81 0.00 0.00 175.30 173.99 1kg1 n GLY 35 N 4.65 0.41 0.94 8.12 0.00 -1.26 0.36 105.19 118.40 1kg1 n GLY 35 Ca -0.01 0.75 0.02 0.00 0.00 0.00 0.00 46.02 46.77 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 -3.80 1.61 2.85 -1.26 -5.03 118.16 112.53 1kg1 n LYS 36 Ca 0.00 -1.41 -0.27 0.00 -1.05 0.00 0.00 58.31 55.57 1kg1 n LYS 36 Cb 0.00 -0.26 -0.16 0.00 -0.65 0.00 0.00 35.03 33.95 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 -1.41 2.82 -0.00 -5.58 0.01 0.16 -5.13 113.70 104.56 1kg1 s SER 37 Ca 0.15 -0.72 -0.01 0.00 1.31 0.00 0.00 55.95 56.67 1kg1 s SER 37 Cb 0.17 -0.72 -0.04 0.00 0.21 0.00 0.00 66.02 65.64 1kg1 s SER 37 CO -0.07 -0.25 0.11 0.00 0.41 0.00 0.00 173.24 173.43 1kg1 s ARG 38 N 1.77 3.15 -0.14 12.44 1.70 -1.26 0.18 118.95 136.78 1kg1 s ARG 38 Ca -0.00 -0.45 -0.12 0.00 -0.47 0.00 0.00 55.73 54.68 1kg1 s ARG 38 Cb -0.16 -2.91 0.04 0.00 -0.57 0.00 0.00 34.95 31.35 1kg1 s ARG 38 CO -0.07 0.65 0.37 -0.48 -1.08 0.00 0.00 175.30 174.69 1kg1 s LEU 39 N -1.82 0.48 -0.25 -1.89 2.34 -0.32 -4.98 118.68 112.24 1kg1 s LEU 39 Ca 0.24 0.75 -0.06 0.00 0.06 0.00 0.00 54.13 55.12 1kg1 s LEU 39 Cb -0.12 1.25 -0.02 0.00 -0.56 0.00 0.00 46.19 46.74 1kg1 s LEU 39 CO 0.16 -0.14 0.05 -0.89 -1.06 0.00 0.00 176.35 174.46 1kg1 s THR 40 N 0.43 4.02 0.23 5.48 2.01 -1.26 0.72 115.64 127.27 1kg1 s THR 40 Ca -0.02 -0.34 -0.12 0.00 0.31 0.00 0.00 61.69 61.52 1kg1 s THR 40 Cb -0.04 -2.91 -0.01 0.00 0.01 0.00 0.00 72.50 69.56 1kg1 s THR 40 CO -0.02 0.31 0.43 -1.48 -0.69 0.00 0.00 174.62 173.17 1kg1 s LEU 41 N 1.56 0.45 -0.25 4.42 0.05 -0.29 -4.94 118.68 119.68 1kg1 s LEU 41 Ca 0.06 -0.94 -0.20 0.00 0.05 0.00 0.00 54.13 53.09 1kg1 s LEU 41 Cb -0.15 1.59 -0.02 0.00 -2.05 0.00 0.00 46.19 45.56 1kg1 s LEU 41 CO 0.02 -1.08 0.61 0.00 -0.55 0.00 0.00 176.35 175.34 1kg1 s SER 43 N 1.45 -0.63 0.54 0.00 0.15 -1.26 -5.04 113.70 108.90 1kg1 s SER 43 Ca 0.25 1.15 -0.03 0.00 0.70 0.00 0.00 55.95 58.03 1kg1 s SER 43 Cb -0.16 1.24 0.01 0.00 -1.71 0.00 0.00 66.02 65.41 1kg1 s SER 43 CO 0.09 -0.22 0.81 -0.31 1.20 0.00 0.00 173.24 174.81 1kg1 s TYR 44 N 1.93 3.18 0.00 3.44 1.51 -1.26 -2.93 117.35 123.22 1kg1 s TYR 44 Ca -0.07 0.41 0.00 0.00 -1.01 0.00 0.00 57.07 56.40 1kg1 s TYR 44 Cb -0.09 -2.61 0.00 0.00 -0.11 0.00 0.00 41.96 39.15 1kg1 s TYR 44 CO -0.15 -0.69 0.00 0.41 -1.11 0.00 0.00 175.55 174.01 1kg1 n GLY 45 N -2.39 2.34 3.76 0.71 0.00 0.10 -4.11 105.19 105.60 1kg1 n GLY 45 Ca 0.04 0.24 -0.40 0.00 0.00 0.00 0.00 46.02 45.91 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 0.00 4.65 0.00 1.61 0.41 -1.25 -3.26 118.70 120.87 1kg1 s GLU 46 Ca 0.00 1.26 0.00 0.00 -0.41 0.00 0.00 54.97 55.82 1kg1 s GLU 46 Cb 0.00 -3.28 0.00 0.00 -1.78 0.00 0.00 34.13 29.07 1kg1 s GLU 46 CO 0.00 0.51 0.00 0.41 -0.49 0.00 0.00 175.26 175.69 1kg1 n GLY 47 N 1.67 2.75 0.00 -1.39 0.00 -1.26 -5.01 105.19 101.95 1kg1 n GLY 47 Ca -0.04 -0.35 0.00 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.29 2.36 -0.02 0.00 -1.26 -4.99 105.19 100.99 1kg1 n GLY 48 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 1kg1 n GLY 48 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1kg1 n ASN 49 N -0.46 -0.69 0.00 1.61 0.23 -1.26 -4.98 115.26 109.71 1kg1 n ASN 49 Ca 0.00 -2.70 0.00 0.00 -0.53 0.00 0.00 54.58 51.35 1kg1 n ASN 49 Cb 0.00 -0.11 0.00 0.00 -2.08 0.00 0.00 39.78 37.59 1kg1 n ASN 49 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1kg1 n GLY 50 N 1.94 0.98 3.85 4.83 0.00 -1.26 -4.84 105.19 110.69 1kg1 n GLY 50 Ca 0.22 -0.02 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 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 3.42 0.24 1.61 2.19 -1.23 -0.72 117.98 123.49 1kg1 s PHE 51 Ca 0.00 1.17 0.03 0.00 0.33 0.00 0.00 56.93 58.46 1kg1 s PHE 51 Cb 0.00 -2.49 -0.01 0.00 -1.31 0.00 0.00 43.02 39.21 1kg1 s PHE 51 CO 0.00 0.16 0.26 0.94 1.83 0.00 0.00 175.22 178.42 1kg1 n GLN 52 N -0.16 0.38 -4.61 10.12 7.27 -1.15 -4.47 117.38 124.76 1kg1 n GLN 52 Ca 0.02 -2.20 -0.31 0.00 0.07 0.00 0.00 57.00 54.58 1kg1 n GLN 52 Cb 0.53 1.93 -0.12 0.00 2.41 0.00 0.00 30.24 34.98 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 -1.51 -0.30 0.29 0.00 0.04 -1.26 -4.87 135.00 127.39 1kg1 s PRO 54 Ca 0.15 -0.25 -0.30 0.00 0.04 0.00 0.00 61.00 60.64 1kg1 s PRO 54 Cb -0.11 -1.72 -0.11 0.00 0.04 0.00 0.00 34.50 32.60 1kg1 s PRO 54 CO 0.06 -3.07 1.55 -0.08 0.04 0.00 0.00 177.00 175.50 1kg1 s THR 55 N -3.46 2.19 0.00 1.26 -1.32 -1.26 -1.27 115.64 111.78 1kg1 s THR 55 Ca 0.73 0.17 0.00 0.00 -1.21 0.00 0.00 61.69 61.37 1kg1 s THR 55 Cb -0.06 -3.11 0.00 0.00 -1.51 0.00 0.00 72.50 67.82 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 1.97 1.52 3.43 6.08 0.00 -1.26 -5.01 105.19 111.93 1kg1 n GLY 56 Ca 0.07 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.82 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 -3.14 2.34 -0.13 1.61 2.02 -0.39 -4.65 117.35 115.01 1kg1 s TYR 57 Ca 0.00 -0.35 -0.05 0.00 -0.37 0.00 0.00 57.07 56.30 1kg1 s TYR 57 Cb 0.00 -1.17 0.06 0.00 -0.40 0.00 0.00 41.96 40.45 1kg1 s TYR 57 CO 0.00 0.48 0.28 0.50 -1.57 0.00 0.00 175.55 175.24 1kg1 s ARG 58 N -2.59 0.18 0.01 -0.62 3.00 -0.08 -4.50 118.95 114.35 1kg1 s ARG 58 Ca 0.20 0.74 -0.34 0.00 -1.00 0.00 0.00 55.73 55.32 1kg1 s ARG 58 Cb -0.08 -0.02 -0.17 0.00 0.00 0.00 0.00 34.95 34.68 1kg1 s ARG 58 CO 0.10 -0.25 0.91 1.04 0.00 0.00 0.00 175.30 177.10 1kg1 n GLN 59 N 5.09 0.00 0.00 5.12 6.02 -1.26 0.09 117.38 132.44 1kg1 n GLN 59 Ca -0.11 0.00 0.16 0.00 -0.01 0.00 0.00 57.00 57.04 1kg1 n GLN 59 Cb 0.51 -1.29 0.94 0.00 1.02 0.00 0.00 30.24 31.42 1kg1 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05