#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 3.95 -0.53 -5.58 1.02 -1.26 -3.95 118.68 112.33 1ayj s LEU 3 Ca 0.00 2.30 -0.22 0.00 0.02 0.00 0.00 54.13 56.23 1ayj s LEU 3 Cb 0.00 -4.32 0.05 0.00 0.02 0.00 0.00 46.19 41.94 1ayj s LEU 3 CO 0.00 -1.01 0.78 0.00 0.02 0.00 0.00 176.35 176.14 1ayj s GLU 5 N 3.30 4.16 0.01 0.00 1.03 -1.26 -1.17 118.70 124.77 1ayj s GLU 5 Ca 0.23 2.30 0.02 0.00 0.03 0.00 0.00 54.97 57.55 1ayj s GLU 5 Cb -0.16 -4.04 -0.01 0.00 -0.80 0.00 0.00 34.13 29.12 1ayj s GLU 5 CO 0.16 -0.89 -0.07 0.50 -1.33 0.00 0.00 175.26 173.63 1ayj s ARG 6 N 4.18 0.52 0.33 -4.83 3.52 0.29 -4.98 118.95 117.98 1ayj s ARG 6 Ca 0.78 -0.44 -0.28 0.00 -0.13 0.00 0.00 55.73 55.67 1ayj s ARG 6 Cb -0.36 -0.44 -0.13 0.00 -1.56 0.00 0.00 34.95 32.47 1ayj s ARG 6 CO 0.33 0.11 1.14 -2.30 -0.81 0.00 0.00 175.30 173.77 1ayj n PRO 7 N 2.36 1.71 -1.48 5.12 -0.02 -1.26 -0.38 135.00 141.05 1ayj n PRO 7 Ca -0.17 0.60 -0.53 0.00 -2.02 0.00 0.00 63.50 61.38 1ayj n PRO 7 Cb 0.57 -2.09 -0.05 0.00 -0.02 0.00 0.00 33.50 31.90 1ayj n PRO 7 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1ayj n SER 8 N 0.92 -0.24 -0.26 2.55 2.88 0.24 -4.71 113.62 115.01 1ayj n SER 8 Ca 0.07 1.15 0.05 0.00 -1.33 0.00 0.00 58.87 58.81 1ayj n SER 8 Cb 0.35 -0.99 0.19 0.00 -0.75 0.00 0.00 64.21 63.01 1ayj n SER 8 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1ayj h GLY 9 N 2.29 1.16 0.00 0.46 0.00 -1.92 -2.81 103.07 102.24 1ayj h GLY 9 Ca -0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 47.33 46.74 1ayj h GLY 9 CO 0.63 -0.08 -0.26 -0.91 0.00 0.00 0.00 176.54 175.92 1ayj h THR 10 N 0.47 0.25 -0.90 4.70 1.35 -1.93 -3.40 112.91 113.45 1ayj h THR 10 Ca 0.41 -1.22 -0.74 0.00 -0.55 0.00 0.00 66.41 64.32 1ayj h THR 10 Cb 0.61 0.50 -0.11 0.00 -1.73 0.00 0.00 68.15 67.43 1ayj h THR 10 CO -0.39 0.08 2.53 1.87 -0.25 0.00 0.00 175.52 179.36 1ayj n TRP 11 N -4.68 2.94 -2.07 4.73 -0.00 -1.15 -4.79 117.44 112.41 1ayj n TRP 11 Ca -0.06 -2.86 -0.41 0.00 -0.00 0.00 0.00 57.50 54.16 1ayj n TRP 11 Cb 0.19 -2.11 -0.00 0.00 -0.00 0.00 0.00 31.31 29.39 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 3.89 6.12 -0.91 5.87 7.64 -1.07 -3.71 113.62 131.44 1ayj n SER 12 Ca 0.51 -3.04 0.00 0.00 1.01 0.00 0.00 58.87 57.35 1ayj n SER 12 Cb 0.33 -1.47 0.00 0.00 -1.01 0.00 0.00 64.21 62.06 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 2.71 1.58 3.73 0.23 0.00 -1.26 -5.06 105.19 107.12 1ayj n GLY 13 Ca 0.51 -0.93 -0.41 0.00 0.00 0.00 0.00 46.02 45.19 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 2.21 0.00 1.61 0.31 -1.26 -3.71 118.33 117.50 1ayj n VAL 14 Ca 0.00 -0.50 -0.13 0.00 -0.01 0.00 0.00 64.34 63.70 1ayj n VAL 14 Cb 0.00 -1.75 -0.01 0.00 -0.91 0.00 0.00 33.84 31.17 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 0.52 0.85 3.64 0.00 0.00 -1.26 -4.58 105.19 104.36 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 -0.37 0.08 1.61 3.84 -1.26 -5.09 114.94 113.74 1ayj s ASN 17 Ca 0.00 0.62 -0.23 0.00 0.21 0.00 0.00 52.86 53.46 1ayj s ASN 17 Cb 0.00 1.02 -0.09 0.00 -0.55 0.00 0.00 41.25 41.63 1ayj s ASN 17 CO 0.00 -0.10 1.38 -1.13 -2.79 0.00 0.00 177.10 174.45 1ayj h ASN 18 N 5.32 -1.14 -0.23 -4.21 -0.73 -1.89 -0.43 115.58 112.26 1ayj h ASN 18 Ca -0.28 0.13 0.03 0.00 1.87 0.00 0.00 56.30 58.05 1ayj h ASN 18 Cb 1.18 0.44 -0.03 0.00 0.27 0.00 0.00 38.32 40.18 1ayj h ASN 18 CO 0.19 -0.35 0.05 -1.13 -0.37 0.00 0.00 177.43 175.82 1ayj h ASN 19 N -0.44 0.02 0.17 1.15 -1.24 -1.97 0.96 115.58 114.22 1ayj h ASN 19 Ca 0.01 0.03 0.01 0.00 0.71 0.00 0.00 56.30 57.06 1ayj h ASN 19 Cb 0.48 0.04 -0.02 0.00 0.73 0.00 0.00 38.32 39.56 1ayj h ASN 19 CO -0.26 0.04 -0.18 0.00 -1.29 0.00 0.00 177.43 175.74 1ayj h ALA 20 N 1.16 -0.36 -0.05 1.57 0.00 -1.92 0.54 119.26 120.21 1ayj h ALA 20 Ca 0.10 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.00 1ayj h ALA 20 Cb 0.10 0.27 -0.06 0.00 0.00 0.00 0.00 17.79 18.10 1ayj h ALA 20 CO -0.13 -0.73 -0.48 0.00 0.00 0.00 0.00 179.25 177.91 1ayj h LYS 22 N -0.60 -0.38 0.10 0.00 3.64 -0.70 0.27 116.57 118.90 1ayj h LYS 22 Ca 0.04 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1ayj h LYS 22 Cb 0.68 0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.57 1ayj h LYS 22 CO -0.37 -0.25 -0.20 -0.97 -2.27 0.00 0.00 179.45 175.39 1ayj h ASN 23 N -0.39 -0.58 -0.74 4.20 -1.24 -0.67 -1.74 115.58 114.42 1ayj h ASN 23 Ca 0.03 0.06 0.15 0.00 0.71 0.00 0.00 56.30 57.25 1ayj h ASN 23 Cb 0.49 0.21 -0.10 0.00 0.73 0.00 0.00 38.32 39.65 1ayj h ASN 23 CO -0.37 -0.23 0.25 1.56 -1.29 0.00 0.00 177.43 177.35 1ayj h GLN 24 N -0.33 0.36 0.27 6.67 4.20 -0.76 0.36 115.11 125.88 1ayj h GLN 24 Ca -0.01 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.67 1ayj h GLN 24 Cb 0.31 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 27.99 1ayj h GLN 24 CO -0.08 0.24 -0.30 0.00 -0.67 0.00 0.00 178.83 178.02 1ayj h ILE 26 N -0.58 0.00 0.08 0.00 3.07 -0.59 0.17 117.51 119.66 1ayj h ILE 26 Ca -0.03 -0.56 -0.00 0.00 1.55 0.00 0.00 64.86 65.81 1ayj h ILE 26 Cb 0.51 1.52 0.00 0.00 -0.27 0.00 0.00 36.82 38.58 1ayj h ILE 26 CO -0.06 0.00 -0.04 -1.13 -1.05 0.00 0.00 178.15 175.87 1ayj h ASN 27 N 0.00 -0.10 0.00 2.16 -0.73 -0.24 -3.40 115.58 113.27 1ayj h ASN 27 Ca 0.00 -0.39 0.00 0.00 1.87 0.00 0.00 56.30 57.78 1ayj h ASN 27 Cb 0.71 0.02 0.00 0.00 0.27 0.00 0.00 38.32 39.33 1ayj h ASN 27 CO 0.00 0.55 0.00 0.18 -0.37 0.00 0.00 177.43 177.79 1ayj n LEU 28 N -4.81 0.02 -4.92 0.34 4.32 -0.10 -4.86 117.00 107.00 1ayj n LEU 28 Ca -0.06 0.71 -0.26 0.00 -0.02 0.00 0.00 56.01 56.38 1ayj n LEU 28 Cb 0.24 -0.49 0.03 0.00 -1.62 0.00 0.00 43.42 41.57 1ayj n LEU 28 CO 0.19 -0.49 0.48 -1.83 -1.22 0.00 0.00 177.39 174.52 1ayj s GLU 29 N -1.83 2.98 -0.03 3.23 1.03 0.59 -4.98 118.70 119.69 1ayj s GLU 29 Ca 0.00 -0.09 0.11 0.00 0.03 0.00 0.00 54.97 55.02 1ayj s GLU 29 Cb 0.00 -2.33 0.37 0.00 -0.80 0.00 0.00 34.13 31.37 1ayj s GLU 29 CO 0.00 -0.59 1.25 1.63 -1.33 0.00 0.00 175.26 176.22 1ayj n LYS 30 N -2.47 2.22 -0.92 -4.83 4.01 -1.26 -3.94 118.16 110.97 1ayj n LYS 30 Ca 0.04 -1.48 -0.35 0.00 -0.51 0.00 0.00 58.31 56.01 1ayj n LYS 30 Cb 0.57 -1.47 0.07 0.00 -0.51 0.00 0.00 35.03 33.70 1ayj n LYS 30 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1ayj n ALA 31 N 0.56 -4.45 -0.88 7.82 0.00 -1.26 -4.92 120.51 117.38 1ayj n ALA 31 Ca 0.14 -0.68 0.00 0.00 0.00 0.00 0.00 53.44 52.89 1ayj n ALA 31 Cb 0.45 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.52 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 0.92 0.00 -3.73 0.00 5.12 -0.01 -4.66 116.66 114.30 1ayj n ARG 32 Ca 0.01 0.05 -0.21 0.00 -1.93 0.00 0.00 57.85 55.77 1ayj n ARG 32 Cb 0.56 -0.47 -0.04 0.00 -1.16 0.00 0.00 32.46 31.34 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 -0.12 2.74 0.15 -1.55 -3.43 -1.25 -4.88 115.29 106.96 1ayj s HIS 33 Ca 0.00 -0.45 -0.12 0.00 -0.80 0.00 0.00 55.06 53.69 1ayj s HIS 33 Cb 0.00 -2.01 0.01 0.00 -1.43 0.00 0.00 32.58 29.14 1ayj s HIS 33 CO 0.00 0.02 0.34 0.20 -2.00 0.00 0.00 174.74 173.30 1ayj s GLY 34 N -4.05 0.16 -0.10 -1.38 0.00 -1.26 -0.90 107.32 99.79 1ayj s GLY 34 Ca 0.45 -0.55 -0.31 0.00 0.00 0.00 0.00 44.72 44.30 1ayj s GLY 34 CO 0.27 -0.62 1.03 -0.56 0.00 0.00 0.00 173.10 173.22 1ayj s SER 35 N -2.90 -0.28 -0.16 1.64 0.01 0.17 -4.35 113.70 107.83 1ayj s SER 35 Ca 0.11 0.06 -0.22 0.00 1.31 0.00 0.00 55.95 57.20 1ayj s SER 35 Cb 0.02 0.28 -0.02 0.00 0.21 0.00 0.00 66.02 66.51 1ayj s SER 35 CO -0.05 -0.43 0.69 0.00 0.41 0.00 0.00 173.24 173.86 1ayj s ASN 37 N 1.10 5.97 -0.39 0.00 3.84 0.24 -4.87 114.94 120.82 1ayj s ASN 37 Ca 0.33 0.05 0.08 0.00 0.21 0.00 0.00 52.86 53.52 1ayj s ASN 37 Cb -0.16 -1.70 0.44 0.00 -0.55 0.00 0.00 41.25 39.27 1ayj s ASN 37 CO 0.12 0.07 1.10 0.00 -2.79 0.00 0.00 177.10 175.61 1ayj n TYR 38 N -0.35 2.88 -2.14 0.43 9.36 -1.26 -0.58 117.16 125.49 1ayj n TYR 38 Ca -0.07 -2.85 -0.37 0.00 3.32 0.00 0.00 57.90 57.92 1ayj n TYR 38 Cb 0.54 -0.18 0.01 0.00 -0.63 0.00 0.00 39.34 39.08 1ayj n TYR 38 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 1ayj s VAL 39 N -4.95 2.87 0.95 2.97 1.01 -1.26 -4.96 120.40 117.03 1ayj s VAL 39 Ca 0.45 0.63 -0.11 0.00 0.00 0.00 0.00 61.98 62.94 1ayj s VAL 39 Cb 0.41 -3.30 0.12 0.00 0.00 0.00 0.00 36.38 33.60 1ayj s VAL 39 CO -0.11 -0.03 0.87 2.22 0.00 0.00 0.00 175.10 178.05 1ayj n PHE 40 N -0.80 -0.07 0.07 5.22 -1.74 -1.26 -4.11 117.46 114.77 1ayj n PHE 40 Ca 0.09 0.31 -0.23 0.00 -0.56 0.00 0.00 57.45 57.07 1ayj n PHE 40 Cb 0.48 -1.90 -0.15 0.00 1.52 0.00 0.00 39.48 39.43 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 -1.84 0.38 -6.22 3.97 0.13 -2.02 -3.49 132.00 122.92 1ayj h PRO 41 Ca -0.44 -0.65 -0.54 0.00 -0.87 0.00 0.00 66.00 63.50 1ayj h PRO 41 Cb 1.28 0.24 -0.08 0.00 0.13 0.00 0.00 31.00 32.57 1ayj h PRO 41 CO 0.39 1.31 -0.60 0.00 -0.23 0.00 0.00 178.00 178.87 1ayj s ALA 42 N -2.53 3.35 0.34 -0.56 0.00 -1.26 -5.10 121.76 116.00 1ayj s ALA 42 Ca -0.15 -1.51 -0.29 0.00 0.00 0.00 0.00 51.96 50.02 1ayj s ALA 42 Cb 0.04 -1.03 -0.11 0.00 0.00 0.00 0.00 23.12 22.02 1ayj s ALA 42 CO 0.85 0.30 1.38 -1.01 0.00 0.00 0.00 175.76 177.28 1ayj s HIS 43 N -2.15 2.88 -0.13 0.00 3.76 -1.26 -4.64 115.29 113.74 1ayj s HIS 43 Ca 0.31 1.30 0.02 0.00 -0.15 0.00 0.00 55.06 56.54 1ayj s HIS 43 Cb -0.07 -3.81 0.01 0.00 1.11 0.00 0.00 32.58 29.82 1ayj s HIS 43 CO 0.22 -2.32 -0.18 0.15 -0.85 0.00 0.00 174.74 171.75 1ayj s LYS 44 N -1.81 2.63 -0.93 1.40 1.02 0.25 -0.82 119.74 121.47 1ayj s LYS 44 Ca 0.51 -0.70 -0.24 0.00 0.02 0.00 0.00 55.97 55.55 1ayj s LYS 44 Cb -0.42 -2.20 0.02 0.00 -0.52 0.00 0.00 37.83 34.71 1ayj s LYS 44 CO 0.56 -0.08 1.54 0.00 -0.92 0.00 0.00 175.35 176.45 1ayj s ILE 46 N 6.30 4.30 0.03 0.00 -1.09 0.25 -0.59 121.20 130.40 1ayj s ILE 46 Ca 0.50 1.73 0.01 0.00 -2.23 0.00 0.00 60.65 60.66 1ayj s ILE 46 Cb -0.03 -4.07 -0.02 0.00 -1.58 0.00 0.00 42.46 36.75 1ayj s ILE 46 CO -0.03 0.33 -0.05 0.00 -1.23 0.00 0.00 174.94 173.96 1ayj s TYR 48 N -1.30 3.04 0.05 0.00 1.51 -0.08 -0.55 117.35 120.02 1ayj s TYR 48 Ca -0.12 -2.02 -0.00 0.00 -1.01 0.00 0.00 57.07 53.92 1ayj s TYR 48 Cb -0.09 -1.92 -0.04 0.00 -0.11 0.00 0.00 41.96 39.80 1ayj s TYR 48 CO -0.00 -0.85 0.20 -0.06 -1.11 0.00 0.00 175.55 173.73 1ayj s PHE 49 N 1.19 3.51 0.30 2.71 0.08 -0.32 -0.83 117.98 124.62 1ayj s PHE 49 Ca -0.03 0.26 -0.29 0.00 0.12 0.00 0.00 56.93 56.99 1ayj s PHE 49 Cb -0.17 -1.76 -0.10 0.00 -0.57 0.00 0.00 43.02 40.42 1ayj s PHE 49 CO -0.09 0.59 1.39 -1.25 -0.10 0.00 0.00 175.22 175.77 1ayj s PRO 50 N -2.42 4.29 0.00 0.24 0.04 -1.26 -0.23 135.00 135.66 1ayj s PRO 50 Ca 0.34 2.29 0.00 0.00 0.04 0.00 0.00 61.00 63.67 1ayj s PRO 50 Cb -0.13 -3.08 0.00 0.00 0.04 0.00 0.00 34.50 31.33 1ayj s PRO 50 CO 0.26 -0.33 0.00 0.00 0.04 0.00 0.00 177.00 176.97