#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 3.39 -0.00 3.14 1.43 -1.26 -0.44 118.68 124.94 1ayj s LEU 3 Ca 0.00 0.76 0.00 0.00 -1.03 0.00 0.00 54.13 53.87 1ayj s LEU 3 Cb 0.00 -3.64 0.00 0.00 0.03 0.00 0.00 46.19 42.58 1ayj s LEU 3 CO 0.00 -0.88 -0.00 0.00 0.23 0.00 0.00 176.35 175.69 1ayj s GLU 5 N 0.03 4.11 -0.05 0.00 -1.05 -1.26 -0.93 118.70 119.55 1ayj s GLU 5 Ca -0.00 0.82 0.01 0.00 -0.15 0.00 0.00 54.97 55.64 1ayj s GLU 5 Cb -0.01 -2.47 0.02 0.00 -0.44 0.00 0.00 34.13 31.24 1ayj s GLU 5 CO -0.00 0.16 -0.03 0.50 0.95 0.00 0.00 175.26 176.84 1ayj s ARG 6 N -2.83 0.68 0.00 -4.83 6.06 0.84 -4.93 118.95 113.95 1ayj s ARG 6 Ca 0.54 -0.03 0.00 0.00 -2.50 0.00 0.00 55.73 53.73 1ayj s ARG 6 Cb -0.11 -0.78 0.00 0.00 0.06 0.00 0.00 34.95 34.11 1ayj s ARG 6 CO 0.17 -0.13 0.00 -0.35 -2.50 0.00 0.00 175.30 172.50 1ayj n PRO 7 N 4.23 0.00 -2.20 5.12 -0.04 -1.26 -0.63 135.00 140.22 1ayj n PRO 7 Ca -0.22 0.00 -0.32 0.00 -0.04 0.00 0.00 63.50 62.92 1ayj n PRO 7 Cb 0.51 -0.03 -0.04 0.00 -0.04 0.00 0.00 33.50 33.89 1ayj n PRO 7 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1ayj s SER 8 N -1.07 5.53 0.00 3.54 1.04 -1.26 -4.50 113.70 116.97 1ayj s SER 8 Ca 0.00 -1.55 0.00 0.00 0.48 0.00 0.00 55.95 54.88 1ayj s SER 8 Cb 0.00 -2.58 0.00 0.00 0.10 0.00 0.00 66.02 63.54 1ayj s SER 8 CO 0.00 -2.50 0.00 0.61 0.98 0.00 0.00 173.24 172.33 1ayj n GLY 9 N 6.09 0.44 0.00 7.32 0.00 -1.26 -4.86 105.19 112.92 1ayj n GLY 9 Ca 0.43 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.45 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 -0.45 0.00 -1.56 2.61 -2.24 -1.26 -4.70 114.28 106.68 1ayj n THR 10 Ca 0.00 0.47 -0.31 0.00 -2.27 0.00 0.00 64.05 61.94 1ayj n THR 10 Cb 0.00 -1.42 -0.08 0.00 -2.10 0.00 0.00 70.33 66.73 1ayj n THR 10 CO 0.00 0.00 0.00 1.87 -0.57 0.00 0.00 175.07 176.37 1ayj n TRP 11 N -2.03 1.81 -2.15 4.78 -0.00 -1.26 -4.81 117.44 113.78 1ayj n TRP 11 Ca 0.00 -1.15 -0.41 0.00 -0.00 0.00 0.00 57.50 55.94 1ayj n TRP 11 Cb 0.00 -2.18 -0.00 0.00 -0.00 0.00 0.00 31.31 29.13 1ayj n TRP 11 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 177.69 178.12 1ayj n SER 12 N 13.38 6.64 -1.88 5.87 7.64 -1.26 -4.45 113.62 139.56 1ayj n SER 12 Ca 0.45 -3.12 0.01 0.00 1.01 0.00 0.00 58.87 57.22 1ayj n SER 12 Cb 0.45 -1.42 0.00 0.00 -1.01 0.00 0.00 64.21 62.23 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 2.26 0.53 3.73 0.23 0.00 -1.26 -5.05 105.19 105.64 1ayj n GLY 13 Ca 0.52 -0.90 -0.42 0.00 0.00 0.00 0.00 46.02 45.21 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 -0.29 2.01 0.02 1.61 0.31 -1.26 -4.07 118.33 116.66 1ayj n VAL 14 Ca 0.01 -0.50 -0.11 0.00 -0.01 0.00 0.00 64.34 63.73 1ayj n VAL 14 Cb 0.18 -1.74 0.01 0.00 -0.91 0.00 0.00 33.84 31.38 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 0.51 0.75 3.64 0.00 0.00 -1.26 -4.56 105.19 104.27 1ayj n GLY 16 Ca -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.27 0.09 1.61 3.84 -1.26 -5.08 114.94 113.86 1ayj s ASN 17 Ca 0.00 0.48 -0.28 0.00 0.21 0.00 0.00 52.86 53.27 1ayj s ASN 17 Cb 0.00 0.77 -0.12 0.00 -0.55 0.00 0.00 41.25 41.35 1ayj s ASN 17 CO 0.00 -0.08 1.45 -1.13 -2.79 0.00 0.00 177.10 174.55 1ayj h ASN 18 N 4.54 -1.34 -0.46 -4.21 -0.73 -1.89 -1.12 115.58 110.36 1ayj h ASN 18 Ca -0.27 0.15 0.06 0.00 1.87 0.00 0.00 56.30 58.10 1ayj h ASN 18 Cb 1.18 0.50 -0.05 0.00 0.27 0.00 0.00 38.32 40.22 1ayj h ASN 18 CO 0.18 -0.44 0.16 -1.13 -0.37 0.00 0.00 177.43 175.82 1ayj h ASN 19 N -0.58 0.15 0.44 1.15 -1.24 -1.97 0.14 115.58 113.67 1ayj h ASN 19 Ca 0.00 0.06 -0.02 0.00 0.71 0.00 0.00 56.30 57.05 1ayj h ASN 19 Cb 0.60 0.05 0.00 0.00 0.73 0.00 0.00 38.32 39.70 1ayj h ASN 19 CO -0.27 0.12 -0.23 0.00 -1.29 0.00 0.00 177.43 175.76 1ayj h ALA 20 N 1.31 -0.61 -0.28 1.57 0.00 -1.91 0.61 119.26 119.95 1ayj h ALA 20 Ca 0.22 -0.13 0.06 0.00 0.00 0.00 0.00 54.91 55.06 1ayj h ALA 20 Cb 0.23 0.26 -0.08 0.00 0.00 0.00 0.00 17.79 18.20 1ayj h ALA 20 CO -0.23 -0.85 -0.39 0.00 0.00 0.00 0.00 179.25 177.78 1ayj h LYS 22 N -0.37 -0.33 0.24 0.00 3.64 -0.68 -0.66 116.57 118.41 1ayj h LYS 22 Ca 0.12 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.52 1ayj h LYS 22 Cb 0.58 0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.45 1ayj h LYS 22 CO -0.48 -0.22 -0.38 -0.97 -2.27 0.00 0.00 179.45 175.13 1ayj h ASN 23 N -0.35 -1.09 -0.73 4.20 -1.24 -0.48 -1.28 115.58 114.61 1ayj h ASN 23 Ca 0.02 0.10 0.13 0.00 0.71 0.00 0.00 56.30 57.26 1ayj h ASN 23 Cb 0.40 0.38 -0.09 0.00 0.73 0.00 0.00 38.32 39.74 1ayj h ASN 23 CO -0.24 -0.45 0.30 1.56 -1.29 0.00 0.00 177.43 177.30 1ayj h GLN 24 N -0.65 0.44 0.41 6.67 4.20 -0.88 0.27 115.11 125.58 1ayj h GLN 24 Ca -0.03 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.64 1ayj h GLN 24 Cb 0.60 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 1ayj h GLN 24 CO -0.12 0.29 -0.32 0.00 -0.67 0.00 0.00 178.83 178.02 1ayj h ILE 26 N -0.70 0.00 0.00 0.00 3.07 -0.61 0.15 117.51 119.42 1ayj h ILE 26 Ca -0.05 -0.36 -0.01 0.00 1.55 0.00 0.00 64.86 65.99 1ayj h ILE 26 Cb 0.58 1.20 -0.00 0.00 -0.27 0.00 0.00 36.82 38.33 1ayj h ILE 26 CO 0.01 0.00 -0.13 -1.13 -1.05 0.00 0.00 178.15 175.86 1ayj h ASN 27 N 0.00 0.00 0.37 2.16 -0.73 -0.40 -3.41 115.58 113.57 1ayj h ASN 27 Ca 0.00 -0.16 -0.02 0.00 1.87 0.00 0.00 56.30 57.99 1ayj h ASN 27 Cb 0.49 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.08 1ayj h ASN 27 CO 0.00 0.65 -0.18 -0.07 -0.37 0.00 0.00 177.43 177.46 1ayj h LEU 28 N -1.00 -0.43-10.67 0.34 4.07 -0.73 -3.45 115.31 103.45 1ayj h LEU 28 Ca -0.01 0.01 -0.46 0.00 0.08 0.00 0.00 57.88 57.50 1ayj h LEU 28 Cb 0.27 0.11 0.09 0.00 1.08 0.00 0.00 40.66 42.21 1ayj h LEU 28 CO -0.01 -0.11 0.15 -1.83 -1.08 0.00 0.00 178.44 175.57 1ayj s GLU 29 N -3.28 1.75 -0.13 1.13 -1.05 0.51 -5.02 118.70 112.60 1ayj s GLU 29 Ca -0.07 -0.80 0.16 0.00 -0.15 0.00 0.00 54.97 54.10 1ayj s GLU 29 Cb 0.01 -2.25 0.61 0.00 -0.44 0.00 0.00 34.13 32.05 1ayj s GLU 29 CO 0.22 -1.44 1.52 1.63 0.95 0.00 0.00 175.26 178.14 1ayj n LYS 30 N -2.91 3.53 -0.70 -4.83 4.76 -1.26 -4.14 118.16 112.61 1ayj n LYS 30 Ca 0.13 -2.78 0.00 0.00 -2.87 0.00 0.00 58.31 52.79 1ayj n LYS 30 Cb 0.60 -1.84 0.00 0.00 -1.84 0.00 0.00 35.03 31.96 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 0.43 0.00 -0.00 7.82 0.00 -1.26 -4.94 120.51 122.55 1ayj n ALA 31 Ca 0.22 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.64 1ayj n ALA 31 Cb 0.86 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 20.31 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 2.82 0.12 -4.10 0.00 5.12 -0.20 -4.86 116.66 115.56 1ayj n ARG 32 Ca 0.00 0.05 -0.24 0.00 -1.93 0.00 0.00 57.85 55.73 1ayj n ARG 32 Cb 0.00 -0.59 -0.05 0.00 -1.16 0.00 0.00 32.46 30.66 1ayj n ARG 32 CO 0.00 0.00 0.00 -1.01 -1.93 0.00 0.00 177.63 174.69 1ayj s HIS 33 N -1.79 3.13 -0.03 -1.55 3.76 -1.22 -4.94 115.29 112.65 1ayj s HIS 33 Ca -0.07 -0.06 -0.26 0.00 -0.15 0.00 0.00 55.06 54.52 1ayj s HIS 33 Cb 0.01 -1.46 0.06 0.00 1.11 0.00 0.00 32.58 32.30 1ayj s HIS 33 CO 0.10 0.52 0.57 0.20 -0.85 0.00 0.00 174.74 175.28 1ayj s GLY 34 N -3.45 -0.46 -0.17 -2.22 0.00 -1.26 -0.57 107.32 99.19 1ayj s GLY 34 Ca 0.32 0.98 -0.30 0.00 0.00 0.00 0.00 44.72 45.72 1ayj s GLY 34 CO 0.24 0.67 1.08 -0.56 0.00 0.00 0.00 173.10 174.53 1ayj s SER 35 N -1.34 -0.28 -0.02 1.64 0.01 0.04 -4.34 113.70 109.41 1ayj s SER 35 Ca -0.11 0.24 -0.26 0.00 1.31 0.00 0.00 55.95 57.13 1ayj s SER 35 Cb -0.01 0.24 -0.04 0.00 0.21 0.00 0.00 66.02 66.42 1ayj s SER 35 CO 0.07 -0.30 0.80 0.00 0.41 0.00 0.00 173.24 174.22 1ayj s ASN 37 N 0.69 5.18 0.00 0.00 3.04 0.12 -4.87 114.94 119.09 1ayj s ASN 37 Ca 0.42 -0.22 0.00 0.00 0.04 0.00 0.00 52.86 53.10 1ayj s ASN 37 Cb -0.19 -1.26 0.00 0.00 -1.54 0.00 0.00 41.25 38.26 1ayj s ASN 37 CO 0.22 0.10 0.00 0.00 -3.04 0.00 0.00 177.10 174.38 1ayj n TYR 38 N -0.06 0.00 -1.47 0.43 9.36 -1.26 -0.60 117.16 123.56 1ayj n TYR 38 Ca -0.09 0.00 0.01 0.00 3.32 0.00 0.00 57.90 61.14 1ayj n TYR 38 Cb 0.54 0.00 -0.01 0.00 -0.63 0.00 0.00 39.34 39.25 1ayj n TYR 38 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 1ayj n VAL 39 N 0.00 -2.62 -0.96 2.97 0.31 -1.26 -4.12 118.33 112.65 1ayj n VAL 39 Ca 0.00 1.34 -0.33 0.00 -0.01 0.00 0.00 64.34 65.34 1ayj n VAL 39 Cb 0.00 -2.23 0.13 0.00 -0.91 0.00 0.00 33.84 30.84 1ayj n VAL 39 CO 0.00 0.00 0.00 2.22 -1.32 0.00 0.00 176.83 177.73 1ayj n PHE 40 N -2.66 0.48 0.02 3.52 -1.74 -1.26 -3.72 117.46 112.10 1ayj n PHE 40 Ca -0.01 0.37 -0.19 0.00 -0.56 0.00 0.00 57.45 57.07 1ayj n PHE 40 Cb 0.47 -2.00 -0.13 0.00 1.52 0.00 0.00 39.48 39.33 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 -1.22 0.29 -5.18 3.97 0.13 -2.02 -3.48 132.00 124.48 1ayj h PRO 41 Ca -0.45 -0.43 -0.55 0.00 -0.87 0.00 0.00 66.00 63.71 1ayj h PRO 41 Cb 1.29 0.15 -0.13 0.00 0.13 0.00 0.00 31.00 32.44 1ayj h PRO 41 CO 0.42 1.17 -0.56 0.00 -0.23 0.00 0.00 178.00 178.80 1ayj s ALA 42 N -2.65 2.88 0.32 -0.56 0.00 -1.24 -5.12 121.76 115.40 1ayj s ALA 42 Ca -0.14 -1.53 -0.29 0.00 0.00 0.00 0.00 51.96 50.00 1ayj s ALA 42 Cb 0.01 0.57 -0.11 0.00 0.00 0.00 0.00 23.12 23.59 1ayj s ALA 42 CO 0.81 -0.26 1.42 -1.01 0.00 0.00 0.00 175.76 176.72 1ayj s HIS 43 N -3.16 2.86 -0.03 0.00 3.76 -1.26 -4.68 115.29 112.78 1ayj s HIS 43 Ca 0.27 1.19 0.02 0.00 -0.15 0.00 0.00 55.06 56.39 1ayj s HIS 43 Cb 0.06 -3.86 0.01 0.00 1.11 0.00 0.00 32.58 29.89 1ayj s HIS 43 CO 0.14 -2.58 -0.07 -1.59 -0.85 0.00 0.00 174.74 169.78 1ayj s LYS 44 N -1.45 0.87 -0.03 1.40 -2.85 0.23 -0.57 119.74 117.35 1ayj s LYS 44 Ca 0.54 -0.23 -0.30 0.00 -1.00 0.00 0.00 55.97 54.98 1ayj s LYS 44 Cb -0.43 -0.83 -0.04 0.00 -2.06 0.00 0.00 37.83 34.47 1ayj s LYS 44 CO 0.54 0.04 1.18 0.00 0.10 0.00 0.00 175.35 177.22 1ayj s ILE 46 N 1.89 3.68 0.05 0.00 -1.09 0.25 -4.46 121.20 121.51 1ayj s ILE 46 Ca 0.56 -0.58 0.01 0.00 -2.23 0.00 0.00 60.65 58.41 1ayj s ILE 46 Cb -0.25 -2.54 -0.03 0.00 -1.58 0.00 0.00 42.46 38.06 1ayj s ILE 46 CO 0.24 0.53 -0.06 0.00 -1.23 0.00 0.00 174.94 174.42 1ayj s TYR 48 N -2.06 2.08 0.07 0.00 1.51 0.27 -0.11 117.35 119.10 1ayj s TYR 48 Ca -0.06 -1.14 0.06 0.00 -1.01 0.00 0.00 57.07 54.91 1ayj s TYR 48 Cb -0.05 -1.54 -0.04 0.00 -0.11 0.00 0.00 41.96 40.22 1ayj s TYR 48 CO -0.02 -0.64 -0.08 -0.06 -1.11 0.00 0.00 175.55 173.65 1ayj s PHE 49 N 1.46 2.81 0.14 2.71 0.08 -0.11 -1.04 117.98 124.04 1ayj s PHE 49 Ca 0.04 -0.11 -0.31 0.00 0.12 0.00 0.00 56.93 56.67 1ayj s PHE 49 Cb -0.13 -1.51 -0.10 0.00 -0.57 0.00 0.00 43.02 40.72 1ayj s PHE 49 CO -0.10 0.41 1.66 -1.25 -0.10 0.00 0.00 175.22 175.84 1ayj s PRO 50 N -1.94 4.18 0.00 0.24 0.04 -1.26 -0.11 135.00 136.15 1ayj s PRO 50 Ca 0.20 2.43 0.00 0.00 0.04 0.00 0.00 61.00 63.68 1ayj s PRO 50 Cb -0.11 -3.32 0.00 0.00 0.04 0.00 0.00 34.50 31.10 1ayj s PRO 50 CO 0.12 -0.70 0.00 0.00 0.04 0.00 0.00 177.00 176.46