#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ayj s LEU 3 N 0.00 3.96 -0.26 -5.58 1.02 -1.26 -3.30 118.68 113.26 1ayj s LEU 3 Ca 0.00 1.26 -0.11 0.00 0.02 0.00 0.00 54.13 55.30 1ayj s LEU 3 Cb 0.00 -4.10 -0.05 0.00 0.02 0.00 0.00 46.19 42.06 1ayj s LEU 3 CO 0.00 -0.30 0.17 0.00 0.02 0.00 0.00 176.35 176.24 1ayj s GLU 5 N 1.36 3.74 -0.12 0.00 8.01 -1.26 -2.55 118.70 127.88 1ayj s GLU 5 Ca 0.07 -1.63 -0.29 0.00 0.01 0.00 0.00 54.97 53.13 1ayj s GLU 5 Cb -0.15 -5.27 -0.06 0.00 -4.31 0.00 0.00 34.13 24.35 1ayj s GLU 5 CO 0.07 -2.08 1.93 0.50 0.01 0.00 0.00 175.26 175.70 1ayj s ARG 6 N 3.92 3.73 0.00 1.61 3.52 0.13 -4.85 118.95 127.02 1ayj s ARG 6 Ca 0.45 2.15 0.00 0.00 -0.13 0.00 0.00 55.73 58.19 1ayj s ARG 6 Cb -0.00 -4.18 0.00 0.00 -1.56 0.00 0.00 34.95 29.20 1ayj s ARG 6 CO -0.05 -1.40 0.00 -0.35 -0.81 0.00 0.00 175.30 172.69 1ayj n PRO 7 N 7.93 0.00 -1.43 5.12 -0.04 -1.26 -1.22 135.00 144.11 1ayj n PRO 7 Ca 0.23 0.00 -0.30 0.00 -0.04 0.00 0.00 63.50 63.38 1ayj n PRO 7 Cb 0.44 -0.05 0.10 0.00 -0.04 0.00 0.00 33.50 33.94 1ayj n PRO 7 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1ayj s SER 8 N -1.17 4.32 0.00 3.54 0.01 -1.26 -4.55 113.70 114.58 1ayj s SER 8 Ca 0.00 1.45 0.00 0.00 1.31 0.00 0.00 55.95 58.71 1ayj s SER 8 Cb 0.00 -2.18 0.00 0.00 0.21 0.00 0.00 66.02 64.05 1ayj s SER 8 CO 0.00 -2.10 0.00 0.61 0.41 0.00 0.00 173.24 172.16 1ayj n GLY 9 N -1.72 -1.69 0.00 3.44 0.00 -1.26 -4.98 105.19 98.98 1ayj n GLY 9 Ca 0.07 0.57 0.00 0.00 0.00 0.00 0.00 46.02 46.66 1ayj n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1ayj n THR 10 N 0.00 0.00 -1.95 2.61 -2.24 -1.26 -4.75 114.28 106.69 1ayj n THR 10 Ca 0.00 0.00 -0.40 0.00 -2.27 0.00 0.00 64.05 61.38 1ayj n THR 10 Cb 0.00 -0.04 -0.03 0.00 -2.10 0.00 0.00 70.33 68.16 1ayj n THR 10 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 1ayj s TRP 11 N 0.13 1.62 -0.05 4.78 -0.11 -1.26 -4.72 118.94 119.32 1ayj s TRP 11 Ca 0.00 0.83 0.06 0.00 1.22 0.00 0.00 56.10 58.21 1ayj s TRP 11 Cb 0.00 -4.03 -0.08 0.00 -1.50 0.00 0.00 33.47 27.86 1ayj s TRP 11 CO 0.00 -2.62 0.05 0.43 -4.62 0.00 0.00 176.95 170.20 1ayj n SER 12 N 12.30 3.54 -2.77 5.86 7.64 -1.26 -4.42 113.62 134.50 1ayj n SER 12 Ca 0.24 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.12 1ayj n SER 12 Cb 0.50 0.81 0.00 0.00 -1.01 0.00 0.00 64.21 64.51 1ayj n SER 12 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ayj n GLY 13 N 2.51 -0.27 3.67 0.23 0.00 -1.26 -4.48 105.19 105.59 1ayj n GLY 13 Ca -0.08 -1.64 -0.46 0.00 0.00 0.00 0.00 46.02 43.85 1ayj n GLY 13 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1ayj n VAL 14 N 0.00 0.16 0.07 1.61 0.31 -1.26 -4.36 118.33 114.87 1ayj n VAL 14 Ca 0.00 -0.03 -0.14 0.00 -0.01 0.00 0.00 64.34 64.16 1ayj n VAL 14 Cb 0.00 -1.66 -0.05 0.00 -0.91 0.00 0.00 33.84 31.22 1ayj n VAL 14 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1ayj n GLY 16 N 1.01 0.57 3.64 0.00 0.00 -1.26 -4.66 105.19 104.49 1ayj n GLY 16 Ca -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.92 1ayj n GLY 16 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1ayj s ASN 17 N 0.00 -0.49 0.13 1.61 3.84 -1.26 -5.07 114.94 113.70 1ayj s ASN 17 Ca 0.00 0.80 -0.29 0.00 0.21 0.00 0.00 52.86 53.58 1ayj s ASN 17 Cb 0.00 1.16 -0.05 0.00 -0.55 0.00 0.00 41.25 41.82 1ayj s ASN 17 CO 0.00 -0.13 1.58 -1.13 -2.79 0.00 0.00 177.10 174.63 1ayj h ASN 18 N 5.86 -1.32 -0.26 -4.21 -0.73 -1.90 -1.75 115.58 111.27 1ayj h ASN 18 Ca -0.28 0.18 -0.01 0.00 1.87 0.00 0.00 56.30 58.06 1ayj h ASN 18 Cb 1.19 0.54 -0.01 0.00 0.27 0.00 0.00 38.32 40.31 1ayj h ASN 18 CO 0.19 -0.42 0.12 -1.13 -0.37 0.00 0.00 177.43 175.82 1ayj h ASN 19 N -0.47 0.34 -0.15 1.15 -1.24 -1.97 0.21 115.58 113.46 1ayj h ASN 19 Ca 0.08 -0.14 0.02 0.00 0.71 0.00 0.00 56.30 56.98 1ayj h ASN 19 Cb 0.62 -0.09 -0.02 0.00 0.73 0.00 0.00 38.32 39.56 1ayj h ASN 19 CO -0.42 0.38 -0.01 0.00 -1.29 0.00 0.00 177.43 176.09 1ayj h ALA 20 N 0.97 0.12 -0.30 1.57 0.00 -1.92 -0.14 119.26 119.57 1ayj h ALA 20 Ca 0.09 0.04 0.07 0.00 0.00 0.00 0.00 54.91 55.11 1ayj h ALA 20 Cb 0.13 0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.93 1ayj h ALA 20 CO -0.01 -0.45 -0.20 0.00 0.00 0.00 0.00 179.25 178.58 1ayj h LYS 22 N -0.18 -0.49 0.28 0.00 3.64 -0.21 0.20 116.57 119.81 1ayj h LYS 22 Ca 0.16 0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.56 1ayj h LYS 22 Cb 0.42 0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.33 1ayj h LYS 22 CO -0.40 -0.32 -0.28 -0.97 -2.27 0.00 0.00 179.45 175.20 1ayj h ASN 23 N -0.50 -0.77 -0.89 4.20 -0.73 -0.65 -1.82 115.58 114.41 1ayj h ASN 23 Ca 0.07 0.06 0.12 0.00 1.87 0.00 0.00 56.30 58.42 1ayj h ASN 23 Cb 0.62 0.25 -0.08 0.00 0.27 0.00 0.00 38.32 39.38 1ayj h ASN 23 CO -0.35 -0.37 0.52 1.56 -0.37 0.00 0.00 177.43 178.42 1ayj h GLN 24 N -0.56 0.78 -0.00 6.67 4.20 -0.76 0.28 115.11 125.72 1ayj h GLN 24 Ca -0.04 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.63 1ayj h GLN 24 Cb 0.48 -0.18 -0.01 0.00 0.30 0.00 0.00 27.48 28.08 1ayj h GLN 24 CO -0.03 0.52 -0.08 0.00 -0.67 0.00 0.00 178.83 178.56 1ayj n ILE 26 N -2.97 0.62 -0.06 0.00 -5.35 -0.69 -1.60 119.36 109.31 1ayj n ILE 26 Ca -0.01 0.08 -0.03 0.00 -0.27 0.00 0.00 62.75 62.53 1ayj n ILE 26 Cb 0.06 -0.83 -0.01 0.00 -1.74 0.00 0.00 39.64 37.12 1ayj n ILE 26 CO 0.00 0.00 0.00 -1.13 -1.76 0.00 0.00 176.55 173.66 1ayj h ASN 27 N 0.00 0.00 -0.05 7.28 -0.73 -0.35 -3.40 115.58 118.34 1ayj h ASN 27 Ca 0.00 0.00 -0.02 0.00 1.87 0.00 0.00 56.30 58.15 1ayj h ASN 27 Cb 0.43 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 39.02 1ayj h ASN 27 CO 0.00 0.62 -0.04 -0.07 -0.37 0.00 0.00 177.43 177.56 1ayj h LEU 28 N -0.94 0.12-10.55 0.34 4.07 -0.70 -3.43 115.31 104.23 1ayj h LEU 28 Ca 0.00 -0.48 -0.48 0.00 0.08 0.00 0.00 57.88 57.00 1ayj h LEU 28 Cb 0.30 -0.03 0.02 0.00 1.08 0.00 0.00 40.66 42.03 1ayj h LEU 28 CO 0.00 0.58 -0.17 -1.83 -1.08 0.00 0.00 178.44 175.94 1ayj s GLU 29 N -4.29 2.44 -0.07 1.13 1.03 -0.63 -5.04 118.70 113.28 1ayj s GLU 29 Ca -0.15 -1.57 0.19 0.00 0.03 0.00 0.00 54.97 53.46 1ayj s GLU 29 Cb 0.03 -2.61 0.66 0.00 -0.80 0.00 0.00 34.13 31.40 1ayj s GLU 29 CO 0.70 -0.67 1.56 1.63 -1.33 0.00 0.00 175.26 177.16 1ayj n LYS 30 N -2.08 3.30 -0.96 -4.83 4.76 -1.26 -4.18 118.16 112.90 1ayj n LYS 30 Ca 0.12 -2.75 -0.33 0.00 -2.87 0.00 0.00 58.31 52.48 1ayj n LYS 30 Cb 0.61 -1.73 0.03 0.00 -1.84 0.00 0.00 35.03 32.10 1ayj n LYS 30 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1ayj n ALA 31 N 1.21 -4.64 -0.10 7.82 0.00 -1.26 -4.99 120.51 118.55 1ayj n ALA 31 Ca 0.24 -0.47 -0.14 0.00 0.00 0.00 0.00 53.44 53.07 1ayj n ALA 31 Cb 0.76 -1.10 -0.06 0.00 0.00 0.00 0.00 19.45 19.06 1ayj n ALA 31 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1ayj n ARG 32 N 2.03 0.52 -3.84 0.00 3.00 0.13 -4.55 116.66 113.96 1ayj n ARG 32 Ca 0.00 0.41 -0.22 0.00 -0.01 0.00 0.00 57.85 58.03 1ayj n ARG 32 Cb 0.49 -1.60 -0.05 0.00 0.00 0.00 0.00 32.46 31.30 1ayj n ARG 32 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1ayj s HIS 33 N -2.49 2.74 -0.15 -1.55 3.76 -1.05 -4.95 115.29 111.60 1ayj s HIS 33 Ca -0.26 -0.43 -0.27 0.00 -0.15 0.00 0.00 55.06 53.95 1ayj s HIS 33 Cb 0.06 -1.92 0.07 0.00 1.11 0.00 0.00 32.58 31.89 1ayj s HIS 33 CO 0.40 0.11 0.67 0.20 -0.85 0.00 0.00 174.74 175.27 1ayj s GLY 34 N -4.00 -0.53 -0.17 -2.22 0.00 -1.26 -0.35 107.32 98.79 1ayj s GLY 34 Ca 0.43 1.58 -0.30 0.00 0.00 0.00 0.00 44.72 46.43 1ayj s GLY 34 CO 0.26 1.27 1.01 -0.56 0.00 0.00 0.00 173.10 175.08 1ayj s SER 35 N -0.46 -0.36 0.13 1.64 0.01 0.00 -4.07 113.70 110.59 1ayj s SER 35 Ca -0.06 0.43 -0.21 0.00 1.31 0.00 0.00 55.95 57.42 1ayj s SER 35 Cb -0.02 0.34 -0.07 0.00 0.21 0.00 0.00 66.02 66.47 1ayj s SER 35 CO 0.05 -0.31 0.66 0.00 0.41 0.00 0.00 173.24 174.05 1ayj s ASN 37 N -1.24 1.61 -0.46 0.00 2.47 -0.13 -4.90 114.94 112.30 1ayj s ASN 37 Ca 0.34 -0.85 -0.29 0.00 0.42 0.00 0.00 52.86 52.49 1ayj s ASN 37 Cb -0.20 -0.01 0.01 0.00 -1.45 0.00 0.00 41.25 39.60 1ayj s ASN 37 CO 0.22 -0.25 1.39 -0.47 -3.72 0.00 0.00 177.10 174.27 1ayj s TYR 38 N -2.53 2.40 0.35 0.43 5.04 -1.26 -0.24 117.35 121.53 1ayj s TYR 38 Ca 0.08 0.63 -0.17 0.00 -2.44 0.00 0.00 57.07 55.17 1ayj s TYR 38 Cb -0.02 -4.34 0.06 0.00 0.35 0.00 0.00 41.96 38.00 1ayj s TYR 38 CO 0.01 -1.92 0.82 0.54 -1.34 0.00 0.00 175.55 173.65 1ayj s VAL 39 N 5.55 0.00 0.28 3.14 0.11 -1.26 -4.90 120.40 123.32 1ayj s VAL 39 Ca 0.58 -0.95 -0.30 0.00 -2.93 0.00 0.00 61.98 58.39 1ayj s VAL 39 Cb -0.12 -2.81 -0.13 0.00 -1.53 0.00 0.00 36.38 31.79 1ayj s VAL 39 CO 0.31 0.00 1.35 2.22 -3.33 0.00 0.00 175.10 175.64 1ayj n PHE 40 N -0.55 2.18 0.00 1.54 -1.74 -1.26 -2.91 117.46 114.72 1ayj n PHE 40 Ca -0.07 0.49 -0.19 0.00 -0.56 0.00 0.00 57.45 57.12 1ayj n PHE 40 Cb 0.60 -2.44 -0.14 0.00 1.52 0.00 0.00 39.48 39.02 1ayj n PHE 40 CO 0.00 0.00 0.00 -1.00 -0.56 0.00 0.00 176.76 175.20 1ayj h PRO 41 N 3.48 0.19 -0.63 3.97 0.13 -1.84 -3.43 132.00 133.87 1ayj h PRO 41 Ca -0.45 -0.32 0.12 0.00 -0.87 0.00 0.00 66.00 64.48 1ayj h PRO 41 Cb 1.28 0.12 -0.20 0.00 0.13 0.00 0.00 31.00 32.33 1ayj h PRO 41 CO 0.70 1.15 -0.19 0.00 -0.23 0.00 0.00 178.00 179.43 1ayj s ALA 42 N -2.37 -3.22 0.05 -0.56 0.00 -1.15 -5.05 121.76 109.47 1ayj s ALA 42 Ca -0.17 1.22 0.00 0.00 0.00 0.00 0.00 51.96 53.01 1ayj s ALA 42 Cb 0.00 -2.68 0.00 0.00 0.00 0.00 0.00 23.12 20.44 1ayj s ALA 42 CO 0.77 -1.95 0.00 0.72 0.00 0.00 0.00 175.76 175.30 1ayj n HIS 43 N 5.27 -2.52 -4.48 0.00 8.25 -1.16 -4.31 115.22 116.27 1ayj n HIS 43 Ca 0.07 1.51 -0.21 0.00 -0.26 0.00 0.00 57.72 58.83 1ayj n HIS 43 Cb 0.56 -2.92 -0.15 0.00 1.12 0.00 0.00 29.99 28.60 1ayj n HIS 43 CO 0.00 0.00 0.00 0.21 0.64 0.00 0.00 176.34 177.19 1ayj s LYS 44 N -1.51 1.01 -0.43 -0.41 2.20 0.67 -0.26 119.74 121.02 1ayj s LYS 44 Ca 0.00 -0.38 -0.29 0.00 -0.36 0.00 0.00 55.97 54.94 1ayj s LYS 44 Cb 0.00 -0.95 0.01 0.00 -1.51 0.00 0.00 37.83 35.38 1ayj s LYS 44 CO 0.00 0.19 1.45 0.00 -0.36 0.00 0.00 175.35 176.63 1ayj s ILE 46 N 5.70 4.66 -0.02 0.00 -1.09 0.39 -4.67 121.20 126.16 1ayj s ILE 46 Ca 0.62 1.47 0.07 0.00 -2.23 0.00 0.00 60.65 60.58 1ayj s ILE 46 Cb -0.14 -4.03 -0.02 0.00 -1.58 0.00 0.00 42.46 36.70 1ayj s ILE 46 CO 0.32 0.47 -0.24 0.00 -1.23 0.00 0.00 174.94 174.26 1ayj s TYR 48 N -0.52 2.35 -0.07 0.00 1.51 0.53 0.22 117.35 121.38 1ayj s TYR 48 Ca 0.08 -1.38 0.01 0.00 -1.01 0.00 0.00 57.07 54.77 1ayj s TYR 48 Cb -0.10 -1.68 -0.03 0.00 -0.11 0.00 0.00 41.96 40.05 1ayj s TYR 48 CO -0.00 -0.71 -0.07 -0.06 -1.11 0.00 0.00 175.55 173.59 1ayj s PHE 49 N 1.43 2.93 -1.06 2.71 0.08 -1.06 -0.69 117.98 122.32 1ayj s PHE 49 Ca 0.04 0.00 -0.21 0.00 0.12 0.00 0.00 56.93 56.88 1ayj s PHE 49 Cb -0.13 -1.71 -0.09 0.00 -0.57 0.00 0.00 43.02 40.51 1ayj s PHE 49 CO -0.11 0.31 1.93 -0.35 -0.10 0.00 0.00 175.22 176.91 1ayj n PRO 50 N 2.27 1.86 0.00 0.24 -0.04 -1.26 -0.49 135.00 137.58 1ayj n PRO 50 Ca -0.18 -2.32 0.12 0.00 -0.04 0.00 0.00 63.50 61.07 1ayj n PRO 50 Cb 0.53 -3.33 0.69 0.00 -0.04 0.00 0.00 33.50 31.34 1ayj n PRO 50 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46