#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 3.21 0.02 -5.58 1.43 -1.26 -1.00 118.68 115.50 1ayj s LEU 3 Ca 0.00 1.91 0.02 0.00 -1.03 0.00 0.00 54.13 55.04 1ayj s LEU 3 Cb 0.00 -4.54 -0.02 0.00 0.03 0.00 0.00 46.19 41.67 1ayj s LEU 3 CO 0.00 -1.84 -0.08 0.00 0.23 0.00 0.00 176.35 174.66 1ayj s GLU 5 N -0.92 3.53 -0.07 0.00 8.01 -1.26 -1.00 118.70 127.00 1ayj s GLU 5 Ca -0.03 -0.22 0.01 0.00 0.01 0.00 0.00 54.97 54.74 1ayj s GLU 5 Cb -0.06 -3.00 0.02 0.00 -4.31 0.00 0.00 34.13 26.78 1ayj s GLU 5 CO 0.00 0.58 -0.09 0.50 0.01 0.00 0.00 175.26 176.27 1ayj s ARG 6 N -2.30 1.37 0.00 1.61 3.52 0.49 -4.98 118.95 118.66 1ayj s ARG 6 Ca 0.34 -0.27 0.00 0.00 -0.13 0.00 0.00 55.73 55.67 1ayj s ARG 6 Cb -0.13 -1.27 0.00 0.00 -1.56 0.00 0.00 34.95 31.99 1ayj s ARG 6 CO 0.23 -0.08 0.00 -0.35 -0.81 0.00 0.00 175.30 174.29 1ayj n PRO 7 N 4.18 3.61 0.00 5.12 -0.04 -1.26 -0.64 135.00 145.97 1ayj n PRO 7 Ca -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.26 1ayj n PRO 7 Cb 0.51 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.97 1ayj n PRO 7 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1ayj n SER 8 N 0.00 0.00 -1.76 3.54 7.64 -1.21 -4.06 113.62 117.77 1ayj n SER 8 Ca 0.00 0.05 -0.01 0.00 1.01 0.00 0.00 58.87 59.92 1ayj n SER 8 Cb 0.00 -0.05 -0.01 0.00 -1.01 0.00 0.00 64.21 63.15 1ayj n SER 8 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ayj n GLY 9 N -0.80 1.69 2.12 0.23 0.00 -1.26 -2.23 105.19 104.93 1ayj n GLY 9 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.96 1ayj n GLY 9 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1ayj n THR 10 N 1.81 0.00 -2.75 2.61 -1.04 -1.26 -4.98 114.28 108.67 1ayj n THR 10 Ca 0.02 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.60 1ayj n THR 10 Cb 0.31 -0.05 -0.00 0.00 -1.82 0.00 0.00 70.33 68.76 1ayj n THR 10 CO 0.00 0.00 0.00 0.86 -0.64 0.00 0.00 175.07 175.29 1ayj s TRP 11 N -1.57 3.10 -1.34 -1.42 -0.11 -1.19 -4.90 118.94 111.52 1ayj s TRP 11 Ca 0.00 -1.81 -0.09 0.00 1.22 0.00 0.00 56.10 55.42 1ayj s TRP 11 Cb 0.00 -4.54 0.12 0.00 -1.50 0.00 0.00 33.47 27.55 1ayj s TRP 11 CO 0.00 -1.62 2.13 0.43 -4.62 0.00 0.00 176.95 173.26 1ayj n SER 12 N 7.14 5.99 -1.84 5.86 7.64 -0.95 -4.52 113.62 132.94 1ayj n SER 12 Ca 0.42 -3.05 0.00 0.00 1.01 0.00 0.00 58.87 57.25 1ayj n SER 12 Cb 0.45 -1.47 0.00 0.00 -1.01 0.00 0.00 64.21 62.18 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 0.65 3.75 0.23 0.00 -1.26 -5.11 105.19 106.16 1ayj n GLY 13 Ca 0.50 -0.92 -0.41 0.00 0.00 0.00 0.00 46.02 45.18 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 -2.18 2.48 -0.08 1.61 1.01 -1.26 -4.75 120.40 117.23 1ayj s VAL 14 Ca 0.09 0.42 0.27 0.00 0.00 0.00 0.00 61.98 62.76 1ayj s VAL 14 Cb -0.00 -3.27 0.33 0.00 0.00 0.00 0.00 36.38 33.44 1ayj s VAL 14 CO 0.00 0.07 1.81 0.00 0.00 0.00 0.00 175.10 176.98 1ayj n GLY 16 N 0.46 1.16 3.63 0.00 0.00 -1.26 -4.46 105.19 104.73 1ayj n GLY 16 Ca 0.02 -0.00 -0.09 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 -0.42 0.11 1.61 3.84 -1.26 -5.06 114.94 113.75 1ayj s ASN 17 Ca 0.00 0.75 -0.26 0.00 0.21 0.00 0.00 52.86 53.56 1ayj s ASN 17 Cb 0.00 0.74 -0.09 0.00 -0.55 0.00 0.00 41.25 41.35 1ayj s ASN 17 CO 0.00 -0.18 1.44 -1.13 -2.79 0.00 0.00 177.10 174.44 1ayj h ASN 18 N 3.85 -1.50 -0.66 -4.21 -0.73 -1.87 -0.68 115.58 109.79 1ayj h ASN 18 Ca -0.26 0.20 -0.08 0.00 1.87 0.00 0.00 56.30 58.02 1ayj h ASN 18 Cb 1.17 0.62 -0.03 0.00 0.27 0.00 0.00 38.32 40.36 1ayj h ASN 18 CO 0.15 -0.32 0.10 -1.13 -0.37 0.00 0.00 177.43 175.86 1ayj h ASN 19 N -0.30 1.06 0.41 1.15 -1.24 -1.92 0.15 115.58 114.89 1ayj h ASN 19 Ca 0.06 -0.27 -0.01 0.00 0.71 0.00 0.00 56.30 56.79 1ayj h ASN 19 Cb 0.47 -0.28 -0.00 0.00 0.73 0.00 0.00 38.32 39.23 1ayj h ASN 19 CO -0.49 1.06 -0.25 0.00 -1.29 0.00 0.00 177.43 176.46 1ayj h ALA 20 N 1.04 -0.63 -0.41 1.57 0.00 -1.87 0.38 119.26 119.34 1ayj h ALA 20 Ca 0.20 -0.12 0.08 0.00 0.00 0.00 0.00 54.91 55.07 1ayj h ALA 20 Cb 0.46 0.31 -0.08 0.00 0.00 0.00 0.00 17.79 18.48 1ayj h ALA 20 CO 0.01 -0.87 -0.12 0.00 0.00 0.00 0.00 179.25 178.28 1ayj h LYS 22 N -0.02 -0.36 0.15 0.00 3.64 -0.50 0.11 116.57 119.60 1ayj h LYS 22 Ca 0.20 0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.61 1ayj h LYS 22 Cb 0.32 0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.18 1ayj h LYS 22 CO -0.43 -0.24 -0.41 -0.97 -2.27 0.00 0.00 179.45 175.13 1ayj h ASN 23 N -0.37 -1.23 -0.53 4.20 -1.24 -0.73 -1.46 115.58 114.22 1ayj h ASN 23 Ca -0.01 0.12 0.10 0.00 0.71 0.00 0.00 56.30 57.23 1ayj h ASN 23 Cb 0.37 0.44 -0.09 0.00 0.73 0.00 0.00 38.32 39.77 1ayj h ASN 23 CO -0.13 -0.45 0.00 -0.61 -1.29 0.00 0.00 177.43 174.95 1ayj h GLN 24 N -0.63 0.12 0.50 6.67 -0.00 -0.80 0.30 115.11 121.27 1ayj h GLN 24 Ca -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 58.65 58.61 1ayj h GLN 24 Cb 0.61 -0.03 -0.01 0.00 0.00 0.00 0.00 27.48 28.06 1ayj h GLN 24 CO -0.19 0.08 -0.40 0.00 0.00 0.00 0.00 178.83 178.31 1ayj h ILE 26 N -0.87 0.00 0.00 0.00 3.07 -0.60 0.00 117.51 119.12 1ayj h ILE 26 Ca -0.07 -0.33 0.00 0.00 1.55 0.00 0.00 64.86 66.02 1ayj h ILE 26 Cb 0.73 1.15 0.00 0.00 -0.27 0.00 0.00 36.82 38.43 1ayj h ILE 26 CO 0.01 0.00 -0.01 -1.13 -1.05 0.00 0.00 178.15 175.97 1ayj h ASN 27 N 0.00 0.00 0.29 2.16 -0.73 -0.30 -3.40 115.58 113.60 1ayj h ASN 27 Ca 0.00 0.00 -0.01 0.00 1.87 0.00 0.00 56.30 58.16 1ayj h ASN 27 Cb 0.48 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.07 1ayj h ASN 27 CO 0.00 0.45 -0.14 0.25 -0.37 0.00 0.00 177.43 177.62 1ayj h LEU 28 N -0.90 -0.33-10.64 0.34 5.85 -0.64 -3.43 115.31 105.55 1ayj h LEU 28 Ca 0.00 -0.20 -0.48 0.00 0.84 0.00 0.00 57.88 58.04 1ayj h LEU 28 Cb 0.01 0.09 0.04 0.00 0.37 0.00 0.00 40.66 41.16 1ayj h LEU 28 CO 0.00 0.11 -0.08 -1.83 -0.34 0.00 0.00 178.44 176.30 1ayj s GLU 29 N -4.05 2.27 -0.08 1.25 -1.05 -0.03 -5.05 118.70 111.97 1ayj s GLU 29 Ca -0.13 -1.53 0.15 0.00 -0.15 0.00 0.00 54.97 53.31 1ayj s GLU 29 Cb 0.01 -2.61 0.51 0.00 -0.44 0.00 0.00 34.13 31.60 1ayj s GLU 29 CO 0.47 -0.89 1.43 1.63 0.95 0.00 0.00 175.26 178.85 1ayj n LYS 30 N -2.29 3.15 -1.28 -4.83 4.76 -1.26 -4.10 118.16 112.30 1ayj n LYS 30 Ca 0.15 -2.54 -0.39 0.00 -2.87 0.00 0.00 58.31 52.66 1ayj n LYS 30 Cb 0.61 -1.62 0.02 0.00 -1.84 0.00 0.00 35.03 32.20 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 0.51 -2.73 -0.08 7.82 0.00 -1.26 -4.97 120.51 119.80 1ayj n ALA 31 Ca 0.19 -0.07 -0.12 0.00 0.00 0.00 0.00 53.44 53.44 1ayj n ALA 31 Cb 0.70 -1.50 -0.07 0.00 0.00 0.00 0.00 19.45 18.58 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 -0.01 0.00 -6.20 0.00 3.08 -1.22 -3.40 114.38 106.62 1ayj h ARG 32 Ca -0.42 0.00 -0.53 0.00 0.07 0.00 0.00 59.98 59.10 1ayj h ARG 32 Cb 1.43 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 31.41 1ayj h ARG 32 CO 0.42 0.53 -0.57 -1.01 -1.07 0.00 0.00 179.97 178.27 1ayj s HIS 33 N -2.17 2.95 -0.10 3.04 3.76 -1.05 -4.97 115.29 116.75 1ayj s HIS 33 Ca -0.18 -0.15 -0.13 0.00 -0.15 0.00 0.00 55.06 54.44 1ayj s HIS 33 Cb 0.02 -1.33 0.03 0.00 1.11 0.00 0.00 32.58 32.42 1ayj s HIS 33 CO 0.40 0.56 0.35 0.20 -0.85 0.00 0.00 174.74 175.39 1ayj s GLY 34 N -3.75 -0.24 -0.30 -2.22 0.00 -1.26 -0.53 107.32 99.01 1ayj s GLY 34 Ca 0.32 0.83 -0.07 0.00 0.00 0.00 0.00 44.72 45.80 1ayj s GLY 34 CO 0.23 0.67 0.94 -0.45 0.00 0.00 0.00 173.10 174.49 1ayj s SER 35 N -0.23 -0.69 0.35 1.64 0.15 0.05 -4.23 113.70 110.74 1ayj s SER 35 Ca -0.04 0.03 -0.27 0.00 0.70 0.00 0.00 55.95 56.38 1ayj s SER 35 Cb -0.03 1.37 -0.09 0.00 -1.71 0.00 0.00 66.02 65.55 1ayj s SER 35 CO 0.02 -0.12 1.11 0.00 1.20 0.00 0.00 173.24 175.45 1ayj s ASN 37 N -1.13 0.75 -0.83 0.00 2.47 -1.24 -4.27 114.94 110.70 1ayj s ASN 37 Ca 0.52 -1.21 -0.05 0.00 0.42 0.00 0.00 52.86 52.53 1ayj s ASN 37 Cb -0.29 0.21 -0.06 0.00 -1.45 0.00 0.00 41.25 39.66 1ayj s ASN 37 CO 0.37 -0.66 2.13 0.00 -3.72 0.00 0.00 177.10 175.21 1ayj n TYR 38 N -0.19 1.23 -2.43 0.43 9.36 -1.26 -3.27 117.16 121.03 1ayj n TYR 38 Ca -0.05 -1.85 -0.41 0.00 3.32 0.00 0.00 57.90 58.90 1ayj n TYR 38 Cb 0.64 -1.61 -0.03 0.00 -0.63 0.00 0.00 39.34 37.71 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 3.25 3.72 0.52 2.97 1.01 -1.26 -4.96 120.40 125.65 1ayj s VAL 39 Ca 0.39 0.51 -0.18 0.00 0.00 0.00 0.00 61.98 62.70 1ayj s VAL 39 Cb 0.11 -4.62 -0.14 0.00 0.00 0.00 0.00 36.38 31.73 1ayj s VAL 39 CO -0.03 -1.46 -0.01 0.33 0.00 0.00 0.00 175.10 173.93 1ayj n PHE 40 N 9.82 -2.50 -0.02 5.22 -0.00 -1.26 -4.34 117.46 124.37 1ayj n PHE 40 Ca 0.09 0.45 -0.00 0.00 -0.00 0.00 0.00 57.45 57.99 1ayj n PHE 40 Cb 0.49 -1.74 -0.00 0.00 -0.00 0.00 0.00 39.48 38.24 1ayj n PHE 40 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.76 175.41 1ayj h PRO 41 N 0.03 0.00 -7.03 -7.13 0.11 -2.00 -3.49 132.00 112.49 1ayj h PRO 41 Ca -0.42 0.00 -0.51 0.00 0.11 0.00 0.00 66.00 65.18 1ayj h PRO 41 Cb 1.44 0.00 0.08 0.00 0.11 0.00 0.00 31.00 32.63 1ayj h PRO 41 CO 0.43 0.00 0.49 0.00 -0.21 0.00 0.00 178.00 178.71 1ayj s ALA 42 N -2.82 2.87 0.04 -0.75 0.00 -1.26 -4.94 121.76 114.90 1ayj s ALA 42 Ca -0.00 0.99 -0.30 0.00 0.00 0.00 0.00 51.96 52.64 1ayj s ALA 42 Cb 0.00 -3.41 -0.08 0.00 0.00 0.00 0.00 23.12 19.63 1ayj s ALA 42 CO 0.01 -0.83 1.74 -1.01 0.00 0.00 0.00 175.76 175.66 1ayj s HIS 43 N -1.54 2.06 -0.02 0.00 3.76 -1.26 -4.55 115.29 113.74 1ayj s HIS 43 Ca 0.67 0.09 0.03 0.00 -0.15 0.00 0.00 55.06 55.71 1ayj s HIS 43 Cb -0.30 -4.04 -0.00 0.00 1.11 0.00 0.00 32.58 29.35 1ayj s HIS 43 CO 0.35 -4.33 -0.11 -1.59 -0.85 0.00 0.00 174.74 168.21 1ayj s LYS 44 N 3.31 0.99 -0.74 1.40 -2.85 -1.20 -0.68 119.74 119.97 1ayj s LYS 44 Ca 0.78 -0.37 -0.26 0.00 -1.00 0.00 0.00 55.97 55.11 1ayj s LYS 44 Cb -0.40 -0.94 0.01 0.00 -2.06 0.00 0.00 37.83 34.44 1ayj s LYS 44 CO 0.34 0.18 1.59 0.00 0.10 0.00 0.00 175.35 177.56 1ayj s ILE 46 N 7.35 4.69 0.08 0.00 -1.09 -1.25 -3.35 121.20 127.64 1ayj s ILE 46 Ca 0.52 1.98 0.07 0.00 -2.23 0.00 0.00 60.65 60.99 1ayj s ILE 46 Cb -0.09 -4.28 -0.03 0.00 -1.58 0.00 0.00 42.46 36.49 1ayj s ILE 46 CO 0.12 -0.04 -0.19 0.00 -1.23 0.00 0.00 174.94 173.60 1ayj s TYR 48 N -1.04 2.13 0.04 0.00 1.51 0.30 -0.38 117.35 119.91 1ayj s TYR 48 Ca 0.05 -1.01 0.07 0.00 -1.01 0.00 0.00 57.07 55.17 1ayj s TYR 48 Cb -0.09 -1.51 -0.02 0.00 -0.11 0.00 0.00 41.96 40.22 1ayj s TYR 48 CO 0.03 -0.50 -0.20 -0.06 -1.11 0.00 0.00 175.55 173.71 1ayj s PHE 49 N 0.92 1.72 0.14 2.71 0.40 -0.17 -0.58 117.98 123.11 1ayj s PHE 49 Ca -0.07 -0.36 -0.31 0.00 -0.60 0.00 0.00 56.93 55.58 1ayj s PHE 49 Cb -0.15 -1.03 -0.10 0.00 0.51 0.00 0.00 43.02 42.25 1ayj s PHE 49 CO -0.01 0.07 1.58 -1.25 0.70 0.00 0.00 175.22 176.31 1ayj s PRO 50 N -1.08 4.22 0.00 0.24 0.04 -1.26 0.14 135.00 137.29 1ayj s PRO 50 Ca 0.07 2.34 0.00 0.00 0.04 0.00 0.00 61.00 63.45 1ayj s PRO 50 Cb -0.08 -3.26 0.00 0.00 0.04 0.00 0.00 34.50 31.20 1ayj s PRO 50 CO 0.01 -0.63 0.00 0.00 0.04 0.00 0.00 177.00 176.43