#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 2.89 0.04 -5.58 1.02 -1.26 -3.84 118.68 111.95 1ayj s LEU 3 Ca 0.00 0.21 0.07 0.00 0.02 0.00 0.00 54.13 54.43 1ayj s LEU 3 Cb 0.00 -2.76 -0.02 0.00 0.02 0.00 0.00 46.19 43.42 1ayj s LEU 3 CO 0.00 -1.73 -0.19 0.00 0.02 0.00 0.00 176.35 174.45 1ayj s GLU 5 N -1.17 3.67 -0.10 0.00 2.02 -1.26 -0.79 118.70 121.07 1ayj s GLU 5 Ca 0.06 0.01 -0.02 0.00 0.02 0.00 0.00 54.97 55.04 1ayj s GLU 5 Cb -0.09 -2.77 0.04 0.00 0.10 0.00 0.00 34.13 31.41 1ayj s GLU 5 CO 0.02 0.40 0.01 0.50 0.02 0.00 0.00 175.26 176.21 1ayj s ARG 6 N -2.81 0.62 0.12 1.61 6.06 0.40 -4.97 118.95 119.98 1ayj s ARG 6 Ca 0.43 -0.02 -0.22 0.00 -2.50 0.00 0.00 55.73 53.42 1ayj s ARG 6 Cb -0.12 -1.27 -0.06 0.00 0.06 0.00 0.00 34.95 33.57 1ayj s ARG 6 CO 0.24 -0.39 1.70 -1.35 -2.50 0.00 0.00 175.30 173.00 1ayj h PRO 7 N 8.31 -0.09 0.00 5.12 0.11 -1.84 0.26 132.00 143.87 1ayj h PRO 7 Ca -0.19 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.93 1ayj h PRO 7 Cb 1.12 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1ayj h PRO 7 CO 0.28 -0.06 0.00 -1.13 -0.21 0.00 0.00 178.00 176.88 1ayj n SER 8 N -5.22 0.00 0.00 -2.05 3.41 -1.26 -3.98 113.62 104.52 1ayj n SER 8 Ca -0.04 0.17 0.00 0.00 -0.26 0.00 0.00 58.87 58.74 1ayj n SER 8 Cb 0.14 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.09 1ayj n SER 8 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ayj n GLY 9 N 1.22 1.17 2.05 5.00 0.00 -1.26 -2.16 105.19 111.21 1ayj n GLY 9 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 -1.73 2.61 -2.24 -1.26 -5.03 114.28 106.63 1ayj n THR 10 Ca 0.00 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.55 1ayj n THR 10 Cb 0.00 -0.30 -0.09 0.00 -2.10 0.00 0.00 70.33 67.84 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 -3.28 1.72 -2.02 4.78 -0.00 -0.92 -4.83 117.44 112.90 1ayj n TRP 11 Ca 0.00 -0.83 -0.41 0.00 -0.00 0.00 0.00 57.50 56.26 1ayj n TRP 11 Cb 0.00 -2.50 -0.00 0.00 -0.00 0.00 0.00 31.31 28.81 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 16.50 6.69 0.00 5.87 7.64 -1.26 -4.33 113.62 144.74 1ayj n SER 12 Ca 0.43 -3.04 0.00 0.00 1.01 0.00 0.00 58.87 57.27 1ayj n SER 12 Cb 0.46 -1.45 0.00 0.00 -1.01 0.00 0.00 64.21 62.21 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 2.53 -1.16 3.72 0.23 0.00 -1.26 -5.04 105.19 104.21 1ayj n GLY 13 Ca 0.55 -0.78 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 1ayj n GLY 13 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1ayj s VAL 14 N -3.00 2.05 -0.17 1.61 1.01 -1.26 -3.64 120.40 117.00 1ayj s VAL 14 Ca 0.00 0.04 -0.23 0.00 0.00 0.00 0.00 61.98 61.78 1ayj s VAL 14 Cb 0.00 -3.02 -0.23 0.00 0.00 0.00 0.00 36.38 33.13 1ayj s VAL 14 CO 0.00 0.00 0.45 0.00 0.00 0.00 0.00 175.10 175.56 1ayj n GLY 16 N 1.54 0.86 3.11 0.00 0.00 -1.19 -4.82 105.19 104.70 1ayj n GLY 16 Ca -0.24 -0.01 -0.33 0.00 0.00 0.00 0.00 46.02 45.45 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 3.77 0.11 1.61 3.84 -1.26 -4.99 114.94 118.03 1ayj s ASN 17 Ca 0.00 -0.94 -0.34 0.00 0.21 0.00 0.00 52.86 51.78 1ayj s ASN 17 Cb 0.00 -1.53 -0.14 0.00 -0.55 0.00 0.00 41.25 39.03 1ayj s ASN 17 CO 0.00 -0.09 1.55 -1.13 -2.79 0.00 0.00 177.10 174.65 1ayj h ASN 18 N 7.89 -1.69 -0.53 -4.21 -0.73 -1.91 -2.18 115.58 112.22 1ayj h ASN 18 Ca -0.35 0.19 0.10 0.00 1.87 0.00 0.00 56.30 58.12 1ayj h ASN 18 Cb 1.10 0.65 -0.08 0.00 0.27 0.00 0.00 38.32 40.26 1ayj h ASN 18 CO 0.57 -0.51 0.05 -1.13 -0.37 0.00 0.00 177.43 176.04 1ayj h ASN 19 N -0.64 -0.12 0.67 1.15 -1.24 -1.96 0.60 115.58 114.03 1ayj h ASN 19 Ca 0.02 0.11 -0.03 0.00 0.71 0.00 0.00 56.30 57.11 1ayj h ASN 19 Cb 0.71 0.18 0.00 0.00 0.73 0.00 0.00 38.32 39.94 1ayj h ASN 19 CO -0.39 -0.04 -0.36 0.00 -1.29 0.00 0.00 177.43 175.35 1ayj h ALA 20 N 1.45 -0.97 -0.24 1.57 0.00 -1.91 0.93 119.26 120.10 1ayj h ALA 20 Ca 0.27 -0.20 0.06 0.00 0.00 0.00 0.00 54.91 55.04 1ayj h ALA 20 Cb 0.41 0.42 -0.07 0.00 0.00 0.00 0.00 17.79 18.55 1ayj h ALA 20 CO -0.41 -1.05 -0.21 0.00 0.00 0.00 0.00 179.25 177.58 1ayj h LYS 22 N -0.21 -0.24 0.27 0.00 3.64 -0.84 -0.16 116.57 119.02 1ayj h LYS 22 Ca 0.14 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.53 1ayj h LYS 22 Cb 0.42 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.27 1ayj h LYS 22 CO -0.37 -0.16 -0.39 -0.97 -2.27 0.00 0.00 179.45 175.29 1ayj h ASN 23 N -0.25 -1.12 -0.76 4.20 -1.24 -0.50 -1.76 115.58 114.15 1ayj h ASN 23 Ca 0.01 0.10 0.15 0.00 0.71 0.00 0.00 56.30 57.26 1ayj h ASN 23 Cb 0.27 0.39 -0.14 0.00 0.73 0.00 0.00 38.32 39.56 1ayj h ASN 23 CO -0.14 -0.48 -0.24 -0.61 -1.29 0.00 0.00 177.43 174.68 1ayj h GLN 24 N -0.69 -0.03 0.45 6.67 -0.00 -0.76 0.53 115.11 121.27 1ayj h GLN 24 Ca -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.61 1ayj h GLN 24 Cb 0.63 0.01 -0.02 0.00 0.00 0.00 0.00 27.48 28.10 1ayj h GLN 24 CO -0.12 -0.02 -0.47 0.00 0.00 0.00 0.00 178.83 178.23 1ayj h ILE 26 N -0.92 0.00 0.00 0.00 3.07 -0.46 0.14 117.51 119.35 1ayj h ILE 26 Ca -0.06 -0.50 -0.01 0.00 1.55 0.00 0.00 64.86 65.84 1ayj h ILE 26 Cb 0.80 1.46 -0.00 0.00 -0.27 0.00 0.00 36.82 38.80 1ayj h ILE 26 CO -0.07 0.00 -0.09 -1.13 -1.05 0.00 0.00 178.15 175.81 1ayj h ASN 27 N 0.00 0.00 0.00 2.16 -0.73 0.17 -3.41 115.58 113.78 1ayj h ASN 27 Ca 0.00 -0.67 0.00 0.00 1.87 0.00 0.00 56.30 57.50 1ayj h ASN 27 Cb 0.70 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.29 1ayj h ASN 27 CO 0.00 0.89 0.00 0.18 -0.37 0.00 0.00 177.43 178.13 1ayj n LEU 28 N -4.64 0.70 -4.97 0.34 4.32 -0.02 -4.89 117.00 107.84 1ayj n LEU 28 Ca -0.09 0.52 -0.26 0.00 -0.02 0.00 0.00 56.01 56.16 1ayj n LEU 28 Cb 0.36 -0.26 0.14 0.00 -1.62 0.00 0.00 43.42 42.04 1ayj n LEU 28 CO 0.23 -0.26 0.68 -1.83 -1.22 0.00 0.00 177.39 174.99 1ayj s GLU 29 N -1.30 1.23 -0.09 3.23 -1.05 0.50 -5.01 118.70 116.21 1ayj s GLU 29 Ca 0.00 -0.89 0.15 0.00 -0.15 0.00 0.00 54.97 54.08 1ayj s GLU 29 Cb 0.00 -2.15 0.49 0.00 -0.44 0.00 0.00 34.13 32.04 1ayj s GLU 29 CO 0.00 -1.85 1.41 1.63 0.95 0.00 0.00 175.26 177.41 1ayj n LYS 30 N -3.20 3.13 -0.91 -4.83 4.76 -1.26 -3.97 118.16 111.87 1ayj n LYS 30 Ca 0.16 -2.54 -0.36 0.00 -2.87 0.00 0.00 58.31 52.70 1ayj n LYS 30 Cb 0.60 -1.63 0.07 0.00 -1.84 0.00 0.00 35.03 32.24 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 0.36 -4.78 -0.74 7.82 0.00 -1.26 -4.97 120.51 116.94 1ayj n ALA 31 Ca 0.19 -0.93 0.00 0.00 0.00 0.00 0.00 53.44 52.70 1ayj n ALA 31 Cb 0.70 -1.25 0.00 0.00 0.00 0.00 0.00 19.45 18.90 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 0.96 0.00 -3.79 0.00 5.12 0.17 -4.65 116.66 114.48 1ayj n ARG 32 Ca 0.00 0.10 -0.22 0.00 -1.93 0.00 0.00 57.85 55.80 1ayj n ARG 32 Cb 0.61 -0.50 -0.04 0.00 -1.16 0.00 0.00 32.46 31.37 1ayj n ARG 32 CO 0.00 0.00 0.00 -3.38 -1.93 0.00 0.00 177.63 172.32 1ayj s HIS 33 N -0.26 2.76 0.19 -1.55 -3.43 -1.25 -4.90 115.29 106.85 1ayj s HIS 33 Ca 0.00 -0.42 -0.12 0.00 -0.80 0.00 0.00 55.06 53.71 1ayj s HIS 33 Cb 0.00 -1.94 0.00 0.00 -1.43 0.00 0.00 32.58 29.21 1ayj s HIS 33 CO 0.00 0.08 0.39 0.20 -2.00 0.00 0.00 174.74 173.41 1ayj s GLY 34 N -4.02 0.30 -0.13 -1.38 0.00 -1.26 -0.77 107.32 100.06 1ayj s GLY 34 Ca 0.43 -0.67 -0.32 0.00 0.00 0.00 0.00 44.72 44.16 1ayj s GLY 34 CO 0.26 -0.62 1.09 -0.56 0.00 0.00 0.00 173.10 173.27 1ayj s SER 35 N -2.94 -0.23 0.16 1.64 0.01 0.35 -4.35 113.70 108.33 1ayj s SER 35 Ca 0.15 0.03 -0.30 0.00 1.31 0.00 0.00 55.95 57.14 1ayj s SER 35 Cb 0.01 0.23 -0.07 0.00 0.21 0.00 0.00 66.02 66.40 1ayj s SER 35 CO 0.00 -0.36 1.08 0.00 0.41 0.00 0.00 173.24 174.37 1ayj s ASN 37 N -0.02 3.84 0.00 0.00 2.47 0.24 -4.90 114.94 116.58 1ayj s ASN 37 Ca 0.49 -0.58 0.00 0.00 0.42 0.00 0.00 52.86 53.20 1ayj s ASN 37 Cb -0.28 -0.52 0.00 0.00 -1.45 0.00 0.00 41.25 39.00 1ayj s ASN 37 CO 0.33 0.18 0.00 0.00 -3.72 0.00 0.00 177.10 173.89 1ayj n TYR 38 N 0.78 0.00 -0.94 0.43 9.36 -1.26 -0.69 117.16 124.85 1ayj n TYR 38 Ca -0.16 0.00 0.01 0.00 3.32 0.00 0.00 57.90 61.08 1ayj n TYR 38 Cb 0.53 0.00 -0.01 0.00 -0.63 0.00 0.00 39.34 39.23 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 -1.62 -1.01 2.97 0.31 -1.26 -4.38 118.33 113.35 1ayj n VAL 39 Ca 0.00 0.84 -0.34 0.00 -0.01 0.00 0.00 64.34 64.84 1ayj n VAL 39 Cb 0.00 -1.39 0.12 0.00 -0.91 0.00 0.00 33.84 31.66 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 -2.31 0.12 -0.02 3.52 -1.74 -1.26 -3.79 117.46 111.97 1ayj n PHE 40 Ca -0.01 0.35 -0.16 0.00 -0.56 0.00 0.00 57.45 57.07 1ayj n PHE 40 Cb 0.31 -1.97 -0.13 0.00 1.52 0.00 0.00 39.48 39.20 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 -1.08 0.15 -5.10 3.97 0.13 -2.01 -3.49 132.00 124.58 1ayj h PRO 41 Ca -0.45 -0.23 -0.59 0.00 -0.87 0.00 0.00 66.00 63.86 1ayj h PRO 41 Cb 1.30 0.08 -0.13 0.00 0.13 0.00 0.00 31.00 32.38 1ayj h PRO 41 CO 0.42 1.06 -0.52 0.00 -0.23 0.00 0.00 178.00 178.73 1ayj s ALA 42 N -2.55 3.23 0.04 -0.56 0.00 -1.25 -5.10 121.76 115.57 1ayj s ALA 42 Ca -0.16 -1.06 -0.30 0.00 0.00 0.00 0.00 51.96 50.44 1ayj s ALA 42 Cb -0.01 0.55 -0.08 0.00 0.00 0.00 0.00 23.12 23.58 1ayj s ALA 42 CO 0.75 -0.25 1.73 -1.01 0.00 0.00 0.00 175.76 176.99 1ayj s HIS 43 N -3.11 2.07 0.06 0.00 3.76 -1.26 -4.67 115.29 112.13 1ayj s HIS 43 Ca 0.20 0.10 0.09 0.00 -0.15 0.00 0.00 55.06 55.30 1ayj s HIS 43 Cb 0.03 -4.03 -0.03 0.00 1.11 0.00 0.00 32.58 29.66 1ayj s HIS 43 CO 0.12 -4.30 -0.25 -1.59 -0.85 0.00 0.00 174.74 167.86 1ayj s LYS 44 N 3.32 1.66 0.47 1.40 -2.85 0.14 -0.32 119.74 123.56 1ayj s LYS 44 Ca 0.77 -1.12 -0.23 0.00 -1.00 0.00 0.00 55.97 54.40 1ayj s LYS 44 Cb -0.39 -1.88 -0.07 0.00 -2.06 0.00 0.00 37.83 33.43 1ayj s LYS 44 CO 0.34 0.48 1.17 0.00 0.10 0.00 0.00 175.35 177.44 1ayj s ILE 46 N -1.54 0.58 0.05 0.00 -1.09 0.69 -4.40 121.20 115.48 1ayj s ILE 46 Ca 0.65 -0.17 0.07 0.00 -2.23 0.00 0.00 60.65 58.96 1ayj s ILE 46 Cb -0.29 -0.58 -0.03 0.00 -1.58 0.00 0.00 42.46 39.98 1ayj s ILE 46 CO 0.35 0.23 -0.19 0.00 -1.23 0.00 0.00 174.94 174.10 1ayj s TYR 48 N -0.86 2.78 0.06 0.00 1.51 0.05 -0.45 117.35 120.44 1ayj s TYR 48 Ca 0.06 -1.06 0.07 0.00 -1.01 0.00 0.00 57.07 55.12 1ayj s TYR 48 Cb -0.09 -1.89 -0.04 0.00 -0.11 0.00 0.00 41.96 39.84 1ayj s TYR 48 CO 0.02 -0.49 -0.14 -0.06 -1.11 0.00 0.00 175.55 173.77 1ayj s PHE 49 N 0.82 2.65 -1.20 2.71 0.40 0.03 -0.65 117.98 122.75 1ayj s PHE 49 Ca -0.05 -0.20 -0.22 0.00 -0.60 0.00 0.00 56.93 55.86 1ayj s PHE 49 Cb -0.15 -1.46 -0.04 0.00 0.51 0.00 0.00 43.02 41.88 1ayj s PHE 49 CO -0.00 0.34 1.87 -1.25 0.70 0.00 0.00 175.22 176.88 1ayj s PRO 50 N -1.75 2.91 0.00 0.24 0.04 -1.26 -1.06 135.00 134.13 1ayj s PRO 50 Ca 0.17 -1.34 0.17 0.00 0.04 0.00 0.00 61.00 60.04 1ayj s PRO 50 Cb -0.11 -5.31 0.99 0.00 0.04 0.00 0.00 34.50 30.11 1ayj s PRO 50 CO 0.08 -3.46 1.40 0.00 0.04 0.00 0.00 177.00 175.06