#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkg n GLY 58 N 0.00 0.55 3.55 5.87 0.00 -1.26 -5.14 105.19 108.76 2kkg n GLY 58 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 2kkg n GLY 58 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kkg s GLN 59 N 0.00 0.69 0.38 1.61 -2.07 -1.26 -5.16 119.66 113.85 2kkg s GLN 59 Ca 0.00 -0.04 -0.26 0.00 -1.82 0.00 0.00 55.36 53.24 2kkg s GLN 59 Cb 0.00 0.32 -0.09 0.00 -1.09 0.00 0.00 33.01 32.15 2kkg s GLN 59 CO 0.00 -0.26 1.22 -1.25 -1.32 0.00 0.00 175.29 173.69 2kkg s PRO 60 N -1.96 4.13 0.00 9.60 0.04 -1.26 -4.94 135.00 140.61 2kkg s PRO 60 Ca 0.01 1.99 0.20 0.00 0.04 0.00 0.00 61.00 63.24 2kkg s PRO 60 Cb -0.01 -2.82 0.54 0.00 0.04 0.00 0.00 34.50 32.26 2kkg s PRO 60 CO -0.02 -0.30 1.44 1.58 0.04 0.00 0.00 177.00 179.74 2kkg n HIS 61 N 0.32 0.48 0.00 0.56 -0.00 -1.26 -4.68 115.22 110.63 2kkg n HIS 61 Ca 0.03 -0.24 0.00 0.00 0.46 0.00 0.00 57.72 57.97 2kkg n HIS 61 Cb 0.45 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.32 2kkg n HIS 61 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2kkg n GLY 62 N 1.34 0.00 0.00 1.57 0.00 -1.26 -5.09 105.19 101.75 2kkg n GLY 62 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 2kkg n GLY 62 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 63 N 0.00 -1.41 0.00 -0.02 0.00 -1.26 -5.16 105.19 97.34 2kkg n GLY 63 Ca 0.00 0.52 0.00 0.00 0.00 0.00 0.00 46.02 46.54 2kkg n GLY 63 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 64 N 0.00 3.18 0.19 -0.02 0.00 -1.26 -4.89 105.19 102.40 2kkg n GLY 64 Ca 0.00 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.08 2kkg n GLY 64 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 2kkg n TRP 65 N 0.00 -0.08 -0.55 1.61 4.27 -1.26 -4.63 117.44 116.80 2kkg n TRP 65 Ca 0.00 0.00 0.05 0.00 -3.89 0.00 0.00 57.50 53.66 2kkg n TRP 65 Cb 0.00 0.05 0.08 0.00 -1.36 0.00 0.00 31.31 30.08 2kkg n TRP 65 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 2kkg n GLY 66 N 0.38 3.93 3.82 -1.67 0.00 -1.26 -5.05 105.19 105.34 2kkg n GLY 66 Ca 0.00 -0.60 -0.33 0.00 0.00 0.00 0.00 46.02 45.10 2kkg n GLY 66 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kkg s GLN 67 N -1.97 3.61 0.82 1.61 -2.07 -1.26 -5.03 119.66 115.38 2kkg s GLN 67 Ca 0.18 1.12 -0.12 0.00 -1.82 0.00 0.00 55.36 54.72 2kkg s GLN 67 Cb 0.15 -2.08 0.09 0.00 -1.09 0.00 0.00 33.01 30.08 2kkg s GLN 67 CO 0.02 -0.56 1.15 -1.25 -1.32 0.00 0.00 175.29 173.33 2kkg s PRO 68 N -3.99 1.66 -0.11 9.60 0.04 -1.26 -4.99 135.00 135.96 2kkg s PRO 68 Ca 0.62 1.52 0.09 0.00 0.04 0.00 0.00 61.00 63.27 2kkg s PRO 68 Cb -0.14 -1.80 -0.13 0.00 0.04 0.00 0.00 34.50 32.47 2kkg s PRO 68 CO 0.33 -2.15 0.03 1.58 0.04 0.00 0.00 177.00 176.83 2kkg n HIS 69 N -3.58 0.00 -2.28 0.56 -0.00 -1.26 -4.74 115.22 103.91 2kkg n HIS 69 Ca 0.12 0.00 0.03 0.00 0.46 0.00 0.00 57.72 58.32 2kkg n HIS 69 Cb 0.52 -0.52 0.02 0.00 -0.12 0.00 0.00 29.99 29.89 2kkg n HIS 69 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2kkg n GLY 70 N 2.38 1.02 0.00 1.57 0.00 -1.26 -5.05 105.19 103.84 2kkg n GLY 70 Ca -0.18 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.26 2kkg n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 71 N 0.25 1.21 4.62 -0.02 0.00 -1.26 -5.08 105.19 104.90 2kkg n GLY 71 Ca 0.05 -0.72 0.08 0.00 0.00 0.00 0.00 46.02 45.42 2kkg n GLY 71 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 72 N 0.18 -1.20 0.06 -0.02 0.00 -1.26 -5.00 105.19 97.95 2kkg n GLY 72 Ca 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 46.02 45.07 2kkg n GLY 72 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 2kkg n TRP 73 N -2.69 -0.02 -0.75 1.61 4.27 -1.26 -4.39 117.44 114.22 2kkg n TRP 73 Ca 0.00 0.00 0.07 0.00 -3.89 0.00 0.00 57.50 53.68 2kkg n TRP 73 Cb 0.25 0.01 0.10 0.00 -1.36 0.00 0.00 31.31 30.31 2kkg n TRP 73 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 2kkg n GLY 74 N 0.38 4.31 3.82 -1.67 0.00 -1.26 -5.05 105.19 105.73 2kkg n GLY 74 Ca 0.00 -0.79 -0.32 0.00 0.00 0.00 0.00 46.02 44.90 2kkg n GLY 74 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kkg s GLN 75 N -2.31 3.64 0.71 1.61 -2.07 -1.26 -5.00 119.66 114.98 2kkg s GLN 75 Ca 0.22 1.06 -0.15 0.00 -1.82 0.00 0.00 55.36 54.68 2kkg s GLN 75 Cb 0.19 -2.08 0.03 0.00 -1.09 0.00 0.00 33.01 30.06 2kkg s GLN 75 CO 0.02 -0.54 1.18 -1.25 -1.32 0.00 0.00 175.29 173.38 2kkg s PRO 76 N -4.12 2.30 -0.17 9.60 0.04 -1.26 -4.98 135.00 136.41 2kkg s PRO 76 Ca 0.61 1.64 0.15 0.00 0.04 0.00 0.00 61.00 63.44 2kkg s PRO 76 Cb -0.13 -1.87 -0.21 0.00 0.04 0.00 0.00 34.50 32.34 2kkg s PRO 76 CO 0.35 -1.69 0.05 1.58 0.04 0.00 0.00 177.00 177.33 2kkg n HIS 77 N -2.67 0.00 -2.21 0.56 -0.00 -1.26 -4.73 115.22 104.90 2kkg n HIS 77 Ca 0.12 0.00 -0.01 0.00 0.46 0.00 0.00 57.72 58.30 2kkg n HIS 77 Cb 0.51 -0.86 -0.02 0.00 -0.12 0.00 0.00 29.99 29.50 2kkg n HIS 77 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2kkg n GLY 78 N 1.95 0.76 0.00 1.57 0.00 -1.26 -5.09 105.19 103.12 2kkg n GLY 78 Ca -0.29 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.37 2kkg n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 79 N 0.21 -0.92 0.00 -0.02 0.00 -1.26 -5.15 105.19 98.05 2kkg n GLY 79 Ca -0.07 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.33 2kkg n GLY 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 80 N 0.00 7.07 0.33 -0.02 0.00 -1.26 -4.62 105.19 106.69 2kkg n GLY 80 Ca 0.00 -1.90 0.00 0.00 0.00 0.00 0.00 46.02 44.12 2kkg n GLY 80 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 2kkg n TRP 81 N 0.00 -0.16 0.07 1.61 4.27 -1.26 -4.66 117.44 117.31 2kkg n TRP 81 Ca 0.00 0.00 0.05 0.00 -3.89 0.00 0.00 57.50 53.66 2kkg n TRP 81 Cb 0.00 0.08 -0.07 0.00 -1.36 0.00 0.00 31.31 29.96 2kkg n TRP 81 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 2kkg n GLY 82 N 0.25 -0.35 3.65 -1.67 0.00 -1.26 -5.03 105.19 100.78 2kkg n GLY 82 Ca 0.00 -0.23 -0.35 0.00 0.00 0.00 0.00 46.02 45.44 2kkg n GLY 82 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLN 83 N -1.73 0.44 -0.85 1.61 10.64 -1.26 -4.96 117.38 121.25 2kkg n GLN 83 Ca -0.01 0.21 -0.31 0.00 -1.83 0.00 0.00 57.00 55.06 2kkg n GLN 83 Cb 0.23 -2.33 0.16 0.00 -0.86 0.00 0.00 30.24 27.44 2kkg n GLN 83 CO 0.00 0.00 0.00 -1.25 -1.83 0.00 0.00 177.06 173.98 2kkg s PRO 84 N -3.64 1.11 -0.31 2.61 0.04 -1.26 -5.02 135.00 128.53 2kkg s PRO 84 Ca 0.74 1.32 0.02 0.00 0.04 0.00 0.00 61.00 63.12 2kkg s PRO 84 Cb -0.33 -1.75 0.07 0.00 0.04 0.00 0.00 34.50 32.54 2kkg s PRO 84 CO 0.50 -2.49 -0.01 -1.01 0.04 0.00 0.00 177.00 174.02 2kkg s HIS 85 N -2.71 3.44 0.00 0.56 3.76 -1.24 -4.65 115.29 114.45 2kkg s HIS 85 Ca 0.65 -2.45 0.00 0.00 -0.15 0.00 0.00 55.06 53.12 2kkg s HIS 85 Cb -0.21 -2.38 0.00 0.00 1.11 0.00 0.00 32.58 31.10 2kkg s HIS 85 CO 0.58 -0.89 0.00 0.41 -0.85 0.00 0.00 174.74 173.99 2kkg n GLY 86 N 4.43 3.04 0.00 -2.22 0.00 -1.26 -4.76 105.19 104.42 2kkg n GLY 86 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 2kkg n GLY 86 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 87 N -0.70 0.44 7.00 -0.02 0.00 -1.26 -5.14 105.19 105.52 2kkg n GLY 87 Ca 0.00 0.30 0.00 0.00 0.00 0.00 0.00 46.02 46.32 2kkg n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kkg n GLY 88 N 0.00 0.96 0.30 -0.02 0.00 -1.26 -4.93 105.19 100.24 2kkg n GLY 88 Ca 0.00 -0.76 0.00 0.00 0.00 0.00 0.00 46.02 45.26 2kkg n GLY 88 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 2kkg n TRP 89 N 0.00 -0.05 -1.41 1.61 4.27 -1.26 -3.71 117.44 116.90 2kkg n TRP 89 Ca 0.00 0.00 0.02 0.00 -3.89 0.00 0.00 57.50 53.63 2kkg n TRP 89 Cb 0.00 0.08 0.02 0.00 -1.36 0.00 0.00 31.31 30.05 2kkg n TRP 89 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 2kkg n GLY 90 N 0.80 0.56 0.00 -1.67 0.00 -1.26 -5.14 105.19 98.48 2kkg n GLY 90 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.83 2kkg n GLY 90 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93