#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 4.95 -4.14 3.14 4.77 -1.26 -0.66 117.00 123.80 1ayj n LEU 3 Ca 0.00 0.67 -0.22 0.00 -0.03 0.00 0.00 56.01 56.43 1ayj n LEU 3 Cb 0.00 -1.52 -0.14 0.00 -2.33 0.00 0.00 43.42 39.42 1ayj n LEU 3 CO 0.00 -1.47 -0.48 0.00 -1.33 0.00 0.00 177.39 174.11 1ayj s GLU 5 N -0.66 4.39 -0.07 0.00 2.02 -1.26 -1.69 118.70 121.43 1ayj s GLU 5 Ca 0.04 0.83 -0.01 0.00 0.02 0.00 0.00 54.97 55.85 1ayj s GLU 5 Cb -0.07 -3.38 0.03 0.00 0.10 0.00 0.00 34.13 30.81 1ayj s GLU 5 CO 0.00 0.25 0.00 0.50 0.02 0.00 0.00 175.26 176.04 1ayj s ARG 6 N 0.16 0.61 0.11 1.61 3.00 0.38 -5.01 118.95 119.81 1ayj s ARG 6 Ca 0.34 0.10 -0.36 0.00 -1.00 0.00 0.00 55.73 54.82 1ayj s ARG 6 Cb -0.18 -0.96 -0.17 0.00 0.00 0.00 0.00 34.95 33.63 1ayj s ARG 6 CO 0.18 -0.30 1.23 -2.30 0.00 0.00 0.00 175.30 174.11 1ayj n PRO 7 N 5.11 0.98 -0.25 5.12 -0.02 -1.26 -0.67 135.00 144.01 1ayj n PRO 7 Ca -0.08 0.35 0.05 0.00 -2.02 0.00 0.00 63.50 61.81 1ayj n PRO 7 Cb 0.50 -1.91 0.16 0.00 -0.02 0.00 0.00 33.50 32.23 1ayj n PRO 7 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 1ayj h SER 8 N 3.87 -0.30 0.00 2.55 4.64 -1.33 -3.44 113.55 119.55 1ayj h SER 8 Ca -0.46 0.19 0.00 0.00 -0.47 0.00 0.00 61.79 61.05 1ayj h SER 8 Cb 1.35 0.33 0.00 0.00 -0.31 0.00 0.00 62.40 63.77 1ayj h SER 8 CO 0.73 -0.16 0.00 0.61 -0.87 0.00 0.00 176.83 177.14 1ayj n GLY 9 N -1.41 2.79 0.11 -0.77 0.00 -1.26 -4.71 105.19 99.94 1ayj n GLY 9 Ca 0.14 -0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.95 1ayj n GLY 9 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 1ayj h THR 10 N 0.00 1.35 -2.18 2.61 1.35 -1.94 -3.41 112.91 110.69 1ayj h THR 10 Ca 0.00 -2.45 -0.57 0.00 -0.55 0.00 0.00 66.41 62.84 1ayj h THR 10 Cb 0.00 3.00 -0.41 0.00 -1.73 0.00 0.00 68.15 69.01 1ayj h THR 10 CO 0.00 0.68 -0.77 1.87 -0.25 0.00 0.00 175.52 177.05 1ayj n TRP 11 N -4.13 2.80 1.43 4.73 -0.00 -1.26 -4.79 117.44 116.22 1ayj n TRP 11 Ca -0.18 -3.97 0.12 0.00 -0.00 0.00 0.00 57.50 53.47 1ayj n TRP 11 Cb 0.80 -0.48 0.48 0.00 -0.00 0.00 0.00 31.31 32.11 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 0.36 1.40 -3.19 5.87 7.64 -1.26 -1.78 113.62 122.66 1ayj n SER 12 Ca 0.29 -1.56 0.00 0.00 1.01 0.00 0.00 58.87 58.60 1ayj n SER 12 Cb 0.46 -0.05 0.00 0.00 -1.01 0.00 0.00 64.21 63.61 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 1.12 -1.27 3.68 0.23 0.00 -1.26 -4.88 105.19 102.81 1ayj n GLY 13 Ca 0.18 -1.54 -0.42 0.00 0.00 0.00 0.00 46.02 44.23 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 0.00 3.59 0.16 1.61 1.01 -1.26 -4.24 120.40 121.27 1ayj s VAL 14 Ca 0.00 0.89 -0.03 0.00 0.00 0.00 0.00 61.98 62.84 1ayj s VAL 14 Cb 0.00 -3.57 -0.13 0.00 0.00 0.00 0.00 36.38 32.68 1ayj s VAL 14 CO 0.00 -0.03 1.39 0.00 0.00 0.00 0.00 175.10 176.46 1ayj n GLY 16 N 0.66 1.01 3.64 0.00 0.00 -1.26 -4.69 105.19 104.54 1ayj n GLY 16 Ca -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.75 0.11 1.61 3.84 -1.26 -5.07 114.94 113.41 1ayj s ASN 17 Ca 0.00 1.26 -0.30 0.00 0.21 0.00 0.00 52.86 54.04 1ayj s ASN 17 Cb 0.00 1.30 -0.11 0.00 -0.55 0.00 0.00 41.25 41.89 1ayj s ASN 17 CO 0.00 -0.21 1.49 -1.13 -2.79 0.00 0.00 177.10 174.46 1ayj h ASN 18 N 6.04 -1.56 -0.22 -4.21 -0.73 -1.93 -1.03 115.58 111.95 1ayj h ASN 18 Ca -0.29 0.19 0.01 0.00 1.87 0.00 0.00 56.30 58.08 1ayj h ASN 18 Cb 1.20 0.61 -0.02 0.00 0.27 0.00 0.00 38.32 40.39 1ayj h ASN 18 CO 0.14 -0.42 0.12 -1.13 -0.37 0.00 0.00 177.43 175.77 1ayj h ASN 19 N -0.49 0.18 0.11 1.15 -1.24 -1.98 0.16 115.58 113.48 1ayj h ASN 19 Ca 0.03 0.01 0.02 0.00 0.71 0.00 0.00 56.30 57.07 1ayj h ASN 19 Cb 0.59 -0.03 -0.03 0.00 0.73 0.00 0.00 38.32 39.57 1ayj h ASN 19 CO -0.41 0.14 -0.26 0.00 -1.29 0.00 0.00 177.43 175.61 1ayj h ALA 20 N 1.11 -0.43 -0.28 1.57 0.00 -1.92 -0.32 119.26 118.99 1ayj h ALA 20 Ca 0.09 -0.04 0.07 0.00 0.00 0.00 0.00 54.91 55.03 1ayj h ALA 20 Cb 0.01 0.42 -0.08 0.00 0.00 0.00 0.00 17.79 18.15 1ayj h ALA 20 CO -0.05 -0.79 -0.26 0.00 0.00 0.00 0.00 179.25 178.15 1ayj h LYS 22 N -0.24 -0.58 0.26 0.00 3.64 -0.39 0.13 116.57 119.39 1ayj h LYS 22 Ca 0.15 0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.57 1ayj h LYS 22 Cb 0.48 0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 32.40 1ayj h LYS 22 CO -0.42 -0.39 -0.45 -0.97 -2.27 0.00 0.00 179.45 174.95 1ayj h ASN 23 N -0.60 -1.30 -0.79 4.20 -1.24 -0.85 -1.79 115.58 113.20 1ayj h ASN 23 Ca -0.00 0.12 0.14 0.00 0.71 0.00 0.00 56.30 57.27 1ayj h ASN 23 Cb 0.61 0.46 -0.14 0.00 0.73 0.00 0.00 38.32 39.97 1ayj h ASN 23 CO -0.24 -0.53 -0.30 -0.61 -1.29 0.00 0.00 177.43 174.47 1ayj h GLN 24 N -0.76 -0.05 0.69 6.67 -0.00 -0.77 0.32 115.11 121.21 1ayj h GLN 24 Ca -0.03 0.00 -0.03 0.00 -0.00 0.00 0.00 58.65 58.60 1ayj h GLN 24 Cb 0.70 0.01 -0.00 0.00 0.00 0.00 0.00 27.48 28.19 1ayj h GLN 24 CO -0.16 -0.04 -0.43 0.00 0.00 0.00 0.00 178.83 178.21 1ayj h ILE 26 N -1.06 0.00 0.00 0.00 3.07 -0.65 0.16 117.51 119.03 1ayj h ILE 26 Ca -0.09 -0.46 -0.01 0.00 1.55 0.00 0.00 64.86 65.86 1ayj h ILE 26 Cb 0.85 1.35 -0.00 0.00 -0.27 0.00 0.00 36.82 38.76 1ayj h ILE 26 CO 0.09 0.00 -0.05 -1.13 -1.05 0.00 0.00 178.15 176.01 1ayj h ASN 27 N 0.00 0.00 0.00 2.16 -0.73 -0.11 -3.41 115.58 113.49 1ayj h ASN 27 Ca 0.00 -0.62 0.00 0.00 1.87 0.00 0.00 56.30 57.55 1ayj h ASN 27 Cb 0.57 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.16 1ayj h ASN 27 CO 0.00 0.84 0.00 0.18 -0.37 0.00 0.00 177.43 178.08 1ayj n LEU 28 N -4.66 0.93 -4.97 0.34 4.32 0.26 -4.90 117.00 108.32 1ayj n LEU 28 Ca -0.07 0.44 -0.26 0.00 -0.02 0.00 0.00 56.01 56.09 1ayj n LEU 28 Cb 0.31 -0.19 0.15 0.00 -1.62 0.00 0.00 43.42 42.07 1ayj n LEU 28 CO 0.21 -0.19 0.71 -1.83 -1.22 0.00 0.00 177.39 175.07 1ayj s GLU 29 N -1.07 1.16 -0.13 3.23 1.03 0.56 -5.01 118.70 118.47 1ayj s GLU 29 Ca 0.00 -0.81 0.15 0.00 0.03 0.00 0.00 54.97 54.34 1ayj s GLU 29 Cb 0.00 -2.10 0.54 0.00 -0.80 0.00 0.00 34.13 31.76 1ayj s GLU 29 CO 0.00 -1.92 1.45 1.63 -1.33 0.00 0.00 175.26 175.09 1ayj n LYS 30 N -3.28 3.25 0.00 -4.83 4.76 -1.26 -4.04 118.16 112.76 1ayj n LYS 30 Ca 0.15 -2.69 0.00 0.00 -2.87 0.00 0.00 58.31 52.90 1ayj n LYS 30 Cb 0.60 -1.76 0.00 0.00 -1.84 0.00 0.00 35.03 32.03 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 0.11 0.00 0.04 7.82 0.00 -1.26 -5.04 120.51 122.18 1ayj n ALA 31 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.64 1ayj n ALA 31 Cb 0.81 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.26 1ayj n ALA 31 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1ayj n ARG 32 N -0.41 0.00 -3.73 0.00 3.00 -0.42 -4.83 116.66 110.27 1ayj n ARG 32 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 57.85 57.63 1ayj n ARG 32 Cb 0.00 -0.19 -0.04 0.00 0.00 0.00 0.00 32.46 32.23 1ayj n ARG 32 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1ayj s HIS 33 N -2.00 2.69 -0.06 -0.14 3.76 0.17 -4.97 115.29 114.73 1ayj s HIS 33 Ca 0.00 -0.51 -0.31 0.00 -0.15 0.00 0.00 55.06 54.09 1ayj s HIS 33 Cb 0.00 -2.10 0.08 0.00 1.11 0.00 0.00 32.58 31.66 1ayj s HIS 33 CO 0.00 -0.03 0.71 0.20 -0.85 0.00 0.00 174.74 174.78 1ayj s GLY 34 N -4.06 -0.55 0.19 -2.22 0.00 -1.26 -0.48 107.32 98.94 1ayj s GLY 34 Ca 0.46 1.40 -0.22 0.00 0.00 0.00 0.00 44.72 46.36 1ayj s GLY 34 CO 0.26 0.98 1.01 -0.56 0.00 0.00 0.00 173.10 174.79 1ayj s SER 35 N -1.17 -0.03 0.15 1.64 0.01 0.10 -4.34 113.70 110.07 1ayj s SER 35 Ca -0.10 -0.65 0.09 0.00 1.31 0.00 0.00 55.95 56.60 1ayj s SER 35 Cb -0.00 0.52 -0.04 0.00 0.21 0.00 0.00 66.02 66.71 1ayj s SER 35 CO 0.09 -1.02 -0.21 0.00 0.41 0.00 0.00 173.24 172.52 1ayj s ASN 37 N -2.43 0.30 -0.31 0.00 2.47 -1.26 -4.96 114.94 108.75 1ayj s ASN 37 Ca 0.14 -0.82 -0.28 0.00 0.42 0.00 0.00 52.86 52.32 1ayj s ASN 37 Cb -0.08 0.27 -0.04 0.00 -1.45 0.00 0.00 41.25 39.96 1ayj s ASN 37 CO 0.07 -0.67 2.03 -0.47 -3.72 0.00 0.00 177.10 174.34 1ayj s TYR 38 N -3.89 1.46 0.07 0.43 5.04 -1.26 -3.67 117.35 115.53 1ayj s TYR 38 Ca 0.06 0.67 0.01 0.00 -2.44 0.00 0.00 57.07 55.37 1ayj s TYR 38 Cb 0.06 -3.99 -0.04 0.00 0.35 0.00 0.00 41.96 38.34 1ayj s TYR 38 CO -0.10 -3.37 -0.05 0.08 -1.34 0.00 0.00 175.55 170.76 1ayj s VAL 39 N 8.05 0.47 0.59 3.14 1.01 -1.26 -4.90 120.40 127.51 1ayj s VAL 39 Ca 0.90 -1.70 -0.19 0.00 0.00 0.00 0.00 61.98 60.98 1ayj s VAL 39 Cb -0.26 -1.38 -0.04 0.00 0.00 0.00 0.00 36.38 34.70 1ayj s VAL 39 CO 0.33 -0.82 1.08 2.22 0.00 0.00 0.00 175.10 177.91 1ayj n PHE 40 N 0.34 1.24 0.07 5.22 -1.74 -1.26 -0.57 117.46 120.75 1ayj n PHE 40 Ca -0.15 0.44 -0.13 0.00 -0.56 0.00 0.00 57.45 57.05 1ayj n PHE 40 Cb 0.60 -2.20 -0.04 0.00 1.52 0.00 0.00 39.48 39.36 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 0.67 0.38 0.00 3.97 0.13 -1.90 -3.42 132.00 131.82 1ayj h PRO 41 Ca -0.49 -0.41 -0.20 0.00 -0.87 0.00 0.00 66.00 64.03 1ayj h PRO 41 Cb 1.35 0.12 -0.14 0.00 0.13 0.00 0.00 31.00 32.46 1ayj h PRO 41 CO 0.52 1.09 -0.37 0.00 -0.23 0.00 0.00 178.00 179.02 1ayj n ALA 42 N -2.53 -1.62 0.00 -0.56 0.00 -1.03 -5.10 120.51 109.66 1ayj n ALA 42 Ca -0.06 -1.20 0.00 0.00 0.00 0.00 0.00 53.44 52.18 1ayj n ALA 42 Cb 0.84 -1.67 0.00 0.00 0.00 0.00 0.00 19.45 18.62 1ayj n ALA 42 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1ayj n HIS 43 N 1.09 0.00 -4.38 0.00 8.25 0.26 -4.29 115.22 116.15 1ayj n HIS 43 Ca 0.06 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.28 1ayj n HIS 43 Cb 0.67 -0.45 -0.11 0.00 1.12 0.00 0.00 29.99 31.23 1ayj n HIS 43 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 1ayj s LYS 44 N -5.03 1.41 -0.70 -0.41 1.02 -1.24 -0.62 119.74 114.17 1ayj s LYS 44 Ca 0.00 -1.50 -0.27 0.00 0.02 0.00 0.00 55.97 54.22 1ayj s LYS 44 Cb 0.00 -1.55 0.03 0.00 -0.52 0.00 0.00 37.83 35.79 1ayj s LYS 44 CO 0.00 0.32 1.31 0.00 -0.92 0.00 0.00 175.35 176.06 1ayj s ILE 46 N 5.85 4.92 0.12 0.00 -1.09 0.34 -0.93 121.20 130.41 1ayj s ILE 46 Ca 0.39 1.39 0.03 0.00 -2.23 0.00 0.00 60.65 60.23 1ayj s ILE 46 Cb -0.08 -4.04 -0.04 0.00 -1.58 0.00 0.00 42.46 36.72 1ayj s ILE 46 CO 0.17 0.01 0.19 0.00 -1.23 0.00 0.00 174.94 174.08 1ayj s TYR 48 N -1.62 0.92 0.01 0.00 1.51 0.37 -0.47 117.35 118.07 1ayj s TYR 48 Ca 0.33 -0.21 0.01 0.00 -1.01 0.00 0.00 57.07 56.18 1ayj s TYR 48 Cb -0.11 -0.64 -0.01 0.00 -0.11 0.00 0.00 41.96 41.09 1ayj s TYR 48 CO 0.26 -0.07 -0.03 -0.06 -1.11 0.00 0.00 175.55 174.53 1ayj s PHE 49 N 0.05 0.28 0.11 2.71 0.40 -0.68 -0.65 117.98 120.20 1ayj s PHE 49 Ca -0.01 -0.17 -0.31 0.00 -0.60 0.00 0.00 56.93 55.84 1ayj s PHE 49 Cb -0.07 -0.18 -0.09 0.00 0.51 0.00 0.00 43.02 43.19 1ayj s PHE 49 CO 0.00 -0.04 1.63 -1.25 0.70 0.00 0.00 175.22 176.26 1ayj s PRO 50 N -0.47 4.20 0.00 0.24 0.04 -1.26 -0.01 135.00 137.74 1ayj s PRO 50 Ca -0.03 2.37 0.00 0.00 0.04 0.00 0.00 61.00 63.38 1ayj s PRO 50 Cb -0.03 -3.41 0.00 0.00 0.04 0.00 0.00 34.50 31.09 1ayj s PRO 50 CO -0.00 -0.69 0.00 0.00 0.04 0.00 0.00 177.00 176.35