#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ayj n LEU 3 N 0.00 3.37 -4.16 -5.58 4.77 -1.26 -1.94 117.00 112.20 1ayj n LEU 3 Ca 0.00 0.75 -0.23 0.00 -0.03 0.00 0.00 56.01 56.50 1ayj n LEU 3 Cb 0.00 -1.37 -0.15 0.00 -2.33 0.00 0.00 43.42 39.57 1ayj n LEU 3 CO 0.00 -2.06 -0.49 0.00 -1.33 0.00 0.00 177.39 173.52 1ayj s GLU 5 N -0.65 3.44 -0.22 0.00 1.03 -1.26 -1.44 118.70 119.59 1ayj s GLU 5 Ca 0.05 -0.29 0.00 0.00 0.03 0.00 0.00 54.97 54.77 1ayj s GLU 5 Cb -0.07 -3.11 0.06 0.00 -0.80 0.00 0.00 34.13 30.21 1ayj s GLU 5 CO 0.00 0.69 -0.05 1.03 -1.33 0.00 0.00 175.26 175.60 1ayj s ARG 6 N -1.79 1.54 0.07 -4.83 0.52 0.46 -4.99 118.95 109.92 1ayj s ARG 6 Ca 0.25 -0.86 -0.27 0.00 -0.52 0.00 0.00 55.73 54.33 1ayj s ARG 6 Cb -0.13 -2.46 -0.13 0.00 0.52 0.00 0.00 34.95 32.76 1ayj s ARG 6 CO 0.16 -0.57 1.43 -1.35 0.02 0.00 0.00 175.30 174.99 1ayj h PRO 7 N 8.00 -0.74 -5.72 3.54 0.11 -1.83 -0.62 132.00 134.76 1ayj h PRO 7 Ca -0.19 0.05 -0.49 0.00 0.11 0.00 0.00 66.00 65.48 1ayj h PRO 7 Cb 1.08 0.17 -0.06 0.00 0.11 0.00 0.00 31.00 32.30 1ayj h PRO 7 CO 0.41 -0.49 1.49 -1.54 -0.21 0.00 0.00 178.00 177.66 1ayj s SER 8 N -3.87 5.88 -0.05 -2.05 1.04 -1.26 -4.23 113.70 109.15 1ayj s SER 8 Ca -0.14 -1.80 -0.14 0.00 0.48 0.00 0.00 55.95 54.36 1ayj s SER 8 Cb 0.03 -2.58 -0.09 0.00 0.10 0.00 0.00 66.02 63.48 1ayj s SER 8 CO 0.46 -2.16 0.57 1.23 0.98 0.00 0.00 173.24 174.32 1ayj h GLY 9 N 15.29 -0.38 0.00 7.32 0.00 -1.84 -3.47 103.07 119.98 1ayj h GLY 9 Ca 0.28 0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.75 1ayj h GLY 9 CO 1.33 -0.14 0.00 -1.30 0.00 0.00 0.00 176.54 176.43 1ayj n THR 10 N -5.02 0.00 -2.02 4.70 -2.24 -1.26 -5.02 114.28 103.42 1ayj n THR 10 Ca -0.06 0.00 -0.27 0.00 -2.27 0.00 0.00 64.05 61.46 1ayj n THR 10 Cb 0.19 0.00 -0.06 0.00 -2.10 0.00 0.00 70.33 68.36 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 -0.96 1.86 -0.95 4.78 -0.11 -1.26 -4.74 118.94 117.56 1ayj s TRP 11 Ca 0.00 0.67 0.25 0.00 1.22 0.00 0.00 56.10 58.24 1ayj s TRP 11 Cb 0.00 -3.94 0.58 0.00 -1.50 0.00 0.00 33.47 28.61 1ayj s TRP 11 CO 0.00 -1.22 1.47 0.43 -4.62 0.00 0.00 176.95 173.01 1ayj n SER 12 N 14.87 0.46 -2.72 5.86 7.64 -1.26 -3.75 113.62 134.72 1ayj n SER 12 Ca 0.44 -0.09 0.00 0.00 1.01 0.00 0.00 58.87 60.23 1ayj n SER 12 Cb 0.47 0.14 0.00 0.00 -1.01 0.00 0.00 64.21 63.80 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 1.48 -0.25 3.68 0.23 0.00 -1.26 -4.64 105.19 104.42 1ayj n GLY 13 Ca 0.05 -1.64 -0.42 0.00 0.00 0.00 0.00 46.02 44.01 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 0.20 2.78 0.21 1.61 1.01 -1.26 -4.43 120.40 120.53 1ayj s VAL 14 Ca 0.00 0.07 0.10 0.00 0.00 0.00 0.00 61.98 62.15 1ayj s VAL 14 Cb 0.00 -3.05 -0.07 0.00 0.00 0.00 0.00 36.38 33.26 1ayj s VAL 14 CO 0.00 -0.00 1.52 0.00 0.00 0.00 0.00 175.10 176.61 1ayj n GLY 16 N 0.59 0.70 3.64 0.00 0.00 -1.26 -4.56 105.19 104.30 1ayj n GLY 16 Ca -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.40 0.10 1.61 3.84 -1.26 -5.08 114.94 113.75 1ayj s ASN 17 Ca 0.00 0.68 -0.29 0.00 0.21 0.00 0.00 52.86 53.47 1ayj s ASN 17 Cb 0.00 0.97 -0.11 0.00 -0.55 0.00 0.00 41.25 41.55 1ayj s ASN 17 CO 0.00 -0.11 1.46 -1.13 -2.79 0.00 0.00 177.10 174.53 1ayj h ASN 18 N 5.07 -1.44 -0.23 -4.21 -0.73 -1.88 -0.74 115.58 111.42 1ayj h ASN 18 Ca -0.28 0.17 0.03 0.00 1.87 0.00 0.00 56.30 58.09 1ayj h ASN 18 Cb 1.18 0.56 -0.03 0.00 0.27 0.00 0.00 38.32 40.30 1ayj h ASN 18 CO 0.17 -0.42 0.06 -1.13 -0.37 0.00 0.00 177.43 175.74 1ayj h ASN 19 N -0.52 0.04 -0.04 1.15 -1.24 -1.97 0.94 115.58 113.94 1ayj h ASN 19 Ca 0.02 0.03 0.03 0.00 0.71 0.00 0.00 56.30 57.09 1ayj h ASN 19 Cb 0.59 0.04 -0.03 0.00 0.73 0.00 0.00 38.32 39.64 1ayj h ASN 19 CO -0.35 0.05 -0.12 0.00 -1.29 0.00 0.00 177.43 175.72 1ayj h ALA 20 N 1.16 -0.11 -0.04 1.57 0.00 -1.90 0.96 119.26 120.90 1ayj h ALA 20 Ca 0.10 0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.07 1ayj h ALA 20 Cb 0.09 0.23 -0.06 0.00 0.00 0.00 0.00 17.79 18.05 1ayj h ALA 20 CO -0.13 -0.60 -0.40 0.00 0.00 0.00 0.00 179.25 178.12 1ayj h LYS 22 N -0.53 -0.50 -0.07 0.00 3.64 -0.61 -0.08 116.57 118.43 1ayj h LYS 22 Ca 0.06 0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.49 1ayj h LYS 22 Cb 0.63 0.11 -0.03 0.00 -0.41 0.00 0.00 32.23 32.53 1ayj h LYS 22 CO -0.34 -0.33 -0.28 -0.97 -2.27 0.00 0.00 179.45 175.26 1ayj h ASN 23 N -0.52 -0.90 -0.72 4.20 -1.24 -0.65 -1.47 115.58 114.28 1ayj h ASN 23 Ca 0.01 0.11 0.15 0.00 0.71 0.00 0.00 56.30 57.28 1ayj h ASN 23 Cb 0.57 0.35 -0.10 0.00 0.73 0.00 0.00 38.32 39.86 1ayj h ASN 23 CO -0.30 -0.25 0.20 1.56 -1.29 0.00 0.00 177.43 177.34 1ayj h GLN 24 N -0.31 0.30 0.81 6.67 4.20 -0.62 0.33 115.11 126.49 1ayj h GLN 24 Ca 0.02 -0.02 -0.04 0.00 0.06 0.00 0.00 58.65 58.67 1ayj h GLN 24 Cb 0.36 -0.07 0.01 0.00 0.30 0.00 0.00 27.48 28.08 1ayj h GLN 24 CO -0.23 0.20 -0.39 0.00 -0.67 0.00 0.00 178.83 177.74 1ayj h ILE 26 N -1.09 0.00 0.00 0.00 3.07 -0.54 0.22 117.51 119.17 1ayj h ILE 26 Ca -0.11 -0.37 -0.04 0.00 1.55 0.00 0.00 64.86 65.89 1ayj h ILE 26 Cb 0.83 1.22 -0.01 0.00 -0.27 0.00 0.00 36.82 38.60 1ayj h ILE 26 CO 0.18 0.00 -0.31 -1.13 -1.05 0.00 0.00 178.15 175.85 1ayj h ASN 27 N 0.00 0.00 0.23 2.16 -0.73 -0.28 -3.40 115.58 113.57 1ayj h ASN 27 Ca 0.00 -0.36 -0.01 0.00 1.87 0.00 0.00 56.30 57.79 1ayj h ASN 27 Cb 0.52 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.11 1ayj h ASN 27 CO 0.00 0.85 -0.11 -0.07 -0.37 0.00 0.00 177.43 177.73 1ayj h LEU 28 N -1.00 -0.26 0.00 0.34 4.07 -0.76 -3.45 115.31 114.25 1ayj h LEU 28 Ca -0.06 0.01 -0.39 0.00 0.08 0.00 0.00 57.88 57.52 1ayj h LEU 28 Cb 0.59 0.07 0.09 0.00 1.08 0.00 0.00 40.66 42.49 1ayj h LEU 28 CO -0.03 -0.08 0.16 -1.84 -1.08 0.00 0.00 178.44 175.56 1ayj n GLU 29 N -3.44 -0.25 -0.31 1.13 0.28 0.06 -5.03 120.64 113.07 1ayj n GLU 29 Ca -0.04 -2.22 0.07 0.00 -0.16 0.00 0.00 57.16 54.81 1ayj n GLU 29 Cb 0.12 -0.70 0.21 0.00 1.43 0.00 0.00 31.44 32.50 1ayj n GLU 29 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1ayj n LYS 30 N -2.77 2.98 -1.03 3.44 4.76 -1.26 -4.11 118.16 120.17 1ayj n LYS 30 Ca 0.14 -2.39 -0.35 0.00 -2.87 0.00 0.00 58.31 52.84 1ayj n LYS 30 Cb 0.51 -1.51 0.03 0.00 -1.84 0.00 0.00 35.03 32.21 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 0.34 -4.56 -0.06 7.82 0.00 -1.26 -4.99 120.51 117.78 1ayj n ALA 31 Ca 0.16 -0.45 -0.03 0.00 0.00 0.00 0.00 53.44 53.12 1ayj n ALA 31 Cb 0.62 -1.17 -0.01 0.00 0.00 0.00 0.00 19.45 18.89 1ayj n ALA 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ayj h ARG 32 N -0.63 0.00 -6.19 0.00 2.47 -1.39 -3.42 114.38 105.23 1ayj h ARG 32 Ca -0.41 0.00 -0.50 0.00 -1.26 0.00 0.00 59.98 57.81 1ayj h ARG 32 Cb 1.28 0.00 -0.04 0.00 -1.65 0.00 0.00 29.97 29.56 1ayj h ARG 32 CO 0.28 0.00 -0.47 -1.01 0.56 0.00 0.00 179.97 179.33 1ayj s HIS 33 N -2.06 2.91 -0.02 3.04 3.76 -1.05 -4.94 115.29 116.92 1ayj s HIS 33 Ca -0.11 -0.29 -0.29 0.00 -0.15 0.00 0.00 55.06 54.23 1ayj s HIS 33 Cb 0.02 -1.73 0.09 0.00 1.11 0.00 0.00 32.58 32.06 1ayj s HIS 33 CO 0.16 0.24 0.77 0.20 -0.85 0.00 0.00 174.74 175.26 1ayj s GLY 34 N -3.96 -0.50 -0.20 -2.22 0.00 -1.26 -0.59 107.32 98.59 1ayj s GLY 34 Ca 0.40 1.23 -0.30 0.00 0.00 0.00 0.00 44.72 46.04 1ayj s GLY 34 CO 0.26 0.68 1.15 -0.56 0.00 0.00 0.00 173.10 174.62 1ayj s SER 35 N -1.77 -0.22 -0.01 1.64 0.01 0.06 -4.42 113.70 108.99 1ayj s SER 35 Ca -0.03 0.20 -0.10 0.00 1.31 0.00 0.00 55.95 57.33 1ayj s SER 35 Cb -0.01 0.19 -0.05 0.00 0.21 0.00 0.00 66.02 66.36 1ayj s SER 35 CO -0.01 -0.23 0.31 0.00 0.41 0.00 0.00 173.24 173.72 1ayj s ASN 37 N -1.34 1.97 -0.59 0.00 2.47 -0.37 -4.85 114.94 112.23 1ayj s ASN 37 Ca 0.24 -1.05 -0.27 0.00 0.42 0.00 0.00 52.86 52.21 1ayj s ASN 37 Cb -0.14 -0.04 -0.02 0.00 -1.45 0.00 0.00 41.25 39.60 1ayj s ASN 37 CO 0.13 -0.33 1.87 -0.47 -3.72 0.00 0.00 177.10 174.58 1ayj s TYR 38 N -3.26 1.66 0.20 0.43 5.04 -1.26 -0.58 117.35 119.58 1ayj s TYR 38 Ca 0.20 0.80 -0.01 0.00 -2.44 0.00 0.00 57.07 55.62 1ayj s TYR 38 Cb 0.02 -4.08 -0.04 0.00 0.35 0.00 0.00 41.96 38.21 1ayj s TYR 38 CO 0.03 -2.35 0.13 0.08 -1.34 0.00 0.00 175.55 172.10 1ayj s VAL 39 N 8.99 0.05 0.57 3.14 1.01 -1.26 -4.87 120.40 128.02 1ayj s VAL 39 Ca 0.69 -2.00 -0.20 0.00 0.00 0.00 0.00 61.98 60.47 1ayj s VAL 39 Cb -0.13 -2.51 -0.05 0.00 0.00 0.00 0.00 36.38 33.69 1ayj s VAL 39 CO 0.22 -0.00 1.11 2.22 0.00 0.00 0.00 175.10 178.64 1ayj n PHE 40 N -0.29 1.37 -0.07 5.22 -1.74 -1.26 -1.15 117.46 119.54 1ayj n PHE 40 Ca 0.02 0.45 -0.15 0.00 -0.56 0.00 0.00 57.45 57.20 1ayj n PHE 40 Cb 0.66 -2.22 -0.05 0.00 1.52 0.00 0.00 39.48 39.39 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 0.85 0.79 -0.37 3.97 0.13 -1.82 -3.42 132.00 132.14 1ayj h PRO 41 Ca -0.49 -0.51 -0.01 0.00 -0.87 0.00 0.00 66.00 64.12 1ayj h PRO 41 Cb 1.34 0.06 -0.16 0.00 0.13 0.00 0.00 31.00 32.38 1ayj h PRO 41 CO 0.53 1.14 -0.20 0.00 -0.23 0.00 0.00 178.00 179.24 1ayj s ALA 42 N -4.08 -4.00 0.00 -0.56 0.00 -1.10 -5.07 121.76 106.95 1ayj s ALA 42 Ca -0.11 0.48 0.00 0.00 0.00 0.00 0.00 51.96 52.33 1ayj s ALA 42 Cb 0.09 -2.93 0.00 0.00 0.00 0.00 0.00 23.12 20.28 1ayj s ALA 42 CO 0.87 -2.46 0.00 0.72 0.00 0.00 0.00 175.76 174.89 1ayj n HIS 43 N 2.84 0.00 -4.42 0.00 8.25 -0.30 -4.57 115.22 117.02 1ayj n HIS 43 Ca 0.12 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.38 1ayj n HIS 43 Cb 0.63 -1.20 -0.15 0.00 1.12 0.00 0.00 29.99 30.39 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 -2.61 0.86 0.35 -0.41 2.20 0.26 -0.50 119.74 119.88 1ayj s LYS 44 Ca 0.00 -0.35 -0.28 0.00 -0.36 0.00 0.00 55.97 54.98 1ayj s LYS 44 Cb 0.00 -0.82 -0.10 0.00 -1.51 0.00 0.00 37.83 35.40 1ayj s LYS 44 CO 0.00 0.20 1.28 0.00 -0.36 0.00 0.00 175.35 176.47 1ayj s ILE 46 N -1.19 1.90 0.09 0.00 -1.09 0.91 -4.53 121.20 117.28 1ayj s ILE 46 Ca 0.51 -1.02 0.06 0.00 -2.23 0.00 0.00 60.65 57.97 1ayj s ILE 46 Cb -0.38 -1.58 -0.03 0.00 -1.58 0.00 0.00 42.46 38.89 1ayj s ILE 46 CO 0.50 0.54 -0.14 0.00 -1.23 0.00 0.00 174.94 174.60 1ayj s TYR 48 N -1.66 0.02 0.06 0.00 1.51 0.24 -0.40 117.35 117.12 1ayj s TYR 48 Ca 0.03 0.04 0.05 0.00 -1.01 0.00 0.00 57.07 56.18 1ayj s TYR 48 Cb -0.08 -0.09 -0.03 0.00 -0.11 0.00 0.00 41.96 41.65 1ayj s TYR 48 CO 0.03 -0.03 -0.14 -0.06 -1.11 0.00 0.00 175.55 174.23 1ayj s PHE 49 N 0.38 1.20 0.09 2.71 0.40 -0.52 -0.87 117.98 121.36 1ayj s PHE 49 Ca -0.03 -0.42 -0.31 0.00 -0.60 0.00 0.00 56.93 55.57 1ayj s PHE 49 Cb -0.05 -0.69 -0.09 0.00 0.51 0.00 0.00 43.02 42.70 1ayj s PHE 49 CO -0.01 0.05 1.76 -1.25 0.70 0.00 0.00 175.22 176.46 1ayj s PRO 50 N -1.54 4.16 0.00 0.24 0.04 -1.26 -0.36 135.00 136.28 1ayj s PRO 50 Ca -0.01 2.48 0.32 0.00 0.04 0.00 0.00 61.00 63.82 1ayj s PRO 50 Cb -0.09 -3.63 1.87 0.00 0.04 0.00 0.00 34.50 32.69 1ayj s PRO 50 CO 0.02 -0.80 2.21 0.00 0.04 0.00 0.00 177.00 178.46