#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hux n LYS 2 N 0.00 1.54 -3.06 0.03 4.01 -1.26 -4.91 118.16 114.51 3hux n LYS 2 Ca 0.00 0.56 -0.18 0.00 -0.51 0.00 0.00 58.31 58.18 3hux n LYS 2 Cb 0.00 -2.24 0.01 0.00 -0.51 0.00 0.00 35.03 32.29 3hux n LYS 2 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 3hux s ARG 3 N 0.58 2.73 0.14 1.97 1.81 -1.26 -5.03 118.95 119.90 3hux s ARG 3 Ca 0.81 -1.32 -0.25 0.00 -1.72 0.00 0.00 55.73 53.26 3hux s ARG 3 Cb -0.84 -2.71 -0.01 0.00 -0.45 0.00 0.00 34.95 30.93 3hux s ARG 3 CO 0.44 -0.35 1.62 1.79 -0.68 0.00 0.00 175.30 178.12 3hux h THR 4 N 0.60 0.34 -2.90 0.02 1.35 -2.10 -3.40 112.91 106.82 3hux h THR 4 Ca -0.39 0.00 -0.55 0.00 -0.55 0.00 0.00 66.41 64.92 3hux h THR 4 Cb 1.28 0.34 -0.05 0.00 -1.73 0.00 0.00 68.15 67.98 3hux h THR 4 CO 0.45 0.00 1.12 0.86 -0.25 0.00 0.00 175.52 177.70 3hux s TRP 5 N -6.03 2.25 -0.53 4.73 -0.00 -1.26 -4.93 118.94 113.17 3hux s TRP 5 Ca -0.15 0.56 0.04 0.00 -0.00 0.00 0.00 56.10 56.55 3hux s TRP 5 Cb 0.11 -4.33 0.15 0.00 -0.00 0.00 0.00 33.47 29.40 3hux s TRP 5 CO 0.66 -2.06 0.34 -0.65 -0.00 0.00 0.00 176.95 175.25 3hux s GLN 6 N 5.44 1.72 0.46 5.86 -1.52 -1.26 -5.10 119.66 125.27 3hux s GLN 6 Ca 0.58 -2.56 -0.20 0.00 -1.95 0.00 0.00 55.36 51.23 3hux s GLN 6 Cb -0.12 -2.70 -0.13 0.00 -0.22 0.00 0.00 33.01 29.84 3hux s GLN 6 CO 0.28 -1.23 0.32 -0.35 -0.25 0.00 0.00 175.29 174.05 3hux n PRO 7 N 2.85 0.33 -3.21 2.91 -0.04 -1.26 -5.04 135.00 131.54 3hux n PRO 7 Ca 0.15 0.12 0.04 0.00 -0.04 0.00 0.00 63.50 63.77 3hux n PRO 7 Cb 0.36 -1.34 -0.02 0.00 -0.04 0.00 0.00 33.50 32.46 3hux n PRO 7 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 3hux s ASN 8 N -1.02 -0.69 0.18 3.54 3.04 -1.26 -5.08 114.94 113.66 3hux s ASN 8 Ca 0.62 0.53 -0.12 0.00 0.04 0.00 0.00 52.86 53.93 3hux s ASN 8 Cb -0.56 1.62 0.16 0.00 -1.54 0.00 0.00 41.25 40.93 3hux s ASN 8 CO 0.60 -0.13 1.78 0.03 -3.04 0.00 0.00 177.10 176.34 3hux h ARG 9 N 7.90 0.49 -0.17 0.43 3.08 -1.96 -0.18 114.38 123.96 3hux h ARG 9 Ca -0.16 -0.03 0.02 0.00 0.07 0.00 0.00 59.98 59.88 3hux h ARG 9 Cb 1.16 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 31.07 3hux h ARG 9 CO 0.02 0.33 0.03 -0.09 -1.07 0.00 0.00 179.97 179.19 3hux h ARG 10 N 0.51 0.10 -0.45 0.04 2.43 -1.98 -1.51 114.38 113.51 3hux h ARG 10 Ca 0.24 -0.01 0.06 0.00 -0.81 0.00 0.00 59.98 59.45 3hux h ARG 10 Cb 0.15 -0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 29.63 3hux h ARG 10 CO -0.17 0.07 0.17 -0.22 -1.51 0.00 0.00 179.97 178.31 3hux h LYS 11 N 0.10 0.34 0.31 0.20 1.63 -1.87 0.28 116.57 117.56 3hux h LYS 11 Ca 0.08 -0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 59.85 3hux h LYS 11 Cb 0.07 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 31.62 3hux h LYS 11 CO -0.10 0.22 -0.25 -0.09 -3.45 0.00 0.00 179.45 175.78 3hux h ARG 12 N 0.35 -0.53 -0.42 1.90 2.43 -0.58 -1.54 114.38 115.99 3hux h ARG 12 Ca 0.21 0.04 0.08 0.00 -0.81 0.00 0.00 59.98 59.50 3hux h ARG 12 Cb 0.20 0.12 -0.07 0.00 -0.42 0.00 0.00 29.97 29.79 3hux h ARG 12 CO -0.21 -0.35 -0.03 0.00 -1.51 0.00 0.00 179.97 177.87 3hux h ALA 13 N -1.40 0.36 0.00 2.80 0.00 -0.97 0.36 119.26 120.40 3hux h ALA 13 Ca -0.04 0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3hux h ALA 13 Cb 0.46 0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.50 3hux h ALA 13 CO -0.00 -0.41 0.00 0.87 0.00 0.00 0.00 179.25 179.70 3hux h LYS 14 N 0.07 0.00 0.00 0.00 1.57 -0.43 -0.26 116.57 117.52 3hux h LYS 14 Ca 0.21 0.00 -0.30 0.00 -1.87 0.00 0.00 60.65 58.68 3hux h LYS 14 Cb 0.31 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.57 3hux h LYS 14 CO -0.38 0.00 -2.06 2.41 -0.57 0.00 0.00 179.45 178.85 3hux n THR 15 N -2.47 1.05 -0.01 -0.16 -1.04 -0.16 -4.67 114.28 106.81 3hux n THR 15 Ca 0.00 -0.32 0.05 0.00 -2.04 0.00 0.00 64.05 61.74 3hux n THR 15 Cb 0.15 -1.51 0.12 0.00 -1.82 0.00 0.00 70.33 67.27 3hux n THR 15 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3hux n HIS 16 N -3.53 0.33 -0.69 -1.42 8.25 0.11 -4.77 115.22 113.50 3hux n HIS 16 Ca -0.36 -0.37 -0.30 0.00 -0.26 0.00 0.00 57.72 56.43 3hux n HIS 16 Cb 0.80 -0.02 0.19 0.00 1.12 0.00 0.00 29.99 32.08 3hux n HIS 16 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 3hux s GLY 17 N -0.97 1.63 0.02 -1.41 0.00 -0.11 -4.32 107.32 102.16 3hux s GLY 17 Ca 0.19 0.28 -0.26 0.00 0.00 0.00 0.00 44.72 44.93 3hux s GLY 17 CO 0.14 0.81 1.26 -2.75 0.00 0.00 0.00 173.10 172.56 3hux h PHE 18 N -2.10 -0.56 0.00 1.90 3.57 -1.93 0.11 116.94 117.92 3hux h PHE 18 Ca -0.50 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 60.98 3hux h PHE 18 Cb 1.29 0.19 0.00 0.00 2.79 0.00 0.00 35.95 40.22 3hux h PHE 18 CO 0.42 -0.24 0.11 0.00 -2.23 0.00 0.00 178.31 176.36 3hux h ARG 19 N -0.89 0.00 0.00 1.11 3.08 -1.93 -0.32 114.38 115.44 3hux h ARG 19 Ca -0.06 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 59.98 3hux h ARG 19 Cb 0.57 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.62 3hux h ARG 19 CO 0.10 0.00 -0.54 0.00 -1.07 0.00 0.00 179.97 178.46 3hux n ALA 20 N -1.77 0.47 -0.46 0.04 0.00 -1.00 -3.23 120.51 114.56 3hux n ALA 20 Ca -0.02 -0.43 0.38 0.00 0.00 0.00 0.00 53.44 53.37 3hux n ALA 20 Cb 0.14 0.00 0.67 0.00 0.00 0.00 0.00 19.45 20.26 3hux n ALA 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3hux h ARG 21 N -1.00 0.09 -0.04 0.00 2.47 -0.34 0.35 114.38 115.91 3hux h ARG 21 Ca -0.01 -0.01 -0.17 0.00 -1.26 0.00 0.00 59.98 58.54 3hux h ARG 21 Cb 0.54 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.83 3hux h ARG 21 CO -0.01 0.06 -0.71 0.52 0.56 0.00 0.00 179.97 180.39 3hux h MET 22 N 0.09 0.22 0.00 0.04 2.86 -1.18 -1.69 114.93 115.26 3hux h MET 22 Ca 0.81 -0.18 0.00 0.00 -2.06 0.00 0.00 59.70 58.26 3hux h MET 22 Cb 2.63 0.04 0.00 0.00 0.06 0.00 0.00 31.60 34.33 3hux h MET 22 CO -0.35 0.84 0.00 0.54 1.06 0.00 0.00 176.91 179.01 3hux n ARG 23 N -3.79 0.02 -4.84 1.72 1.74 0.12 -4.67 116.66 106.97 3hux n ARG 23 Ca -0.03 0.37 -0.25 0.00 -0.77 0.00 0.00 57.85 57.17 3hux n ARG 23 Cb 0.69 -1.50 -0.15 0.00 -1.02 0.00 0.00 32.46 30.48 3hux n ARG 23 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 3hux s THR 24 N -2.85 1.39 0.55 0.55 -1.32 -1.22 -4.99 115.64 107.75 3hux s THR 24 Ca 0.02 -0.75 0.38 0.00 -1.21 0.00 0.00 61.69 60.14 3hux s THR 24 Cb 0.02 -1.16 0.40 0.00 -1.51 0.00 0.00 72.50 70.26 3hux s THR 24 CO 0.06 0.40 2.27 1.55 -2.21 0.00 0.00 174.62 176.69 3hux h PRO 25 N 5.76 0.00 -0.00 7.08 0.13 -1.87 0.48 132.00 143.58 3hux h PRO 25 Ca -0.36 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.76 3hux h PRO 25 Cb 1.15 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.28 3hux h PRO 25 CO 0.48 0.02 -0.01 0.78 -0.23 0.00 0.00 178.00 179.04 3hux h GLY 26 N 0.38 0.01 1.41 1.56 0.00 -1.94 -3.06 103.07 101.42 3hux h GLY 26 Ca -0.00 -0.01 -0.18 0.00 0.00 0.00 0.00 47.33 47.13 3hux h GLY 26 CO 0.00 0.01 -0.64 -1.33 0.00 0.00 0.00 176.54 174.58 3hux h GLY 27 N -0.51 0.66 0.05 4.60 0.00 -1.48 -2.89 103.07 103.51 3hux h GLY 27 Ca 0.00 -0.85 0.25 0.00 0.00 0.00 0.00 47.33 46.73 3hux h GLY 27 CO 0.00 0.76 0.66 3.21 0.00 0.00 0.00 176.54 181.16 3hux h ARG 28 N 0.44 0.31 0.00 4.80 3.08 0.06 0.81 114.38 123.89 3hux h ARG 28 Ca -0.01 -0.02 -0.18 0.00 0.07 0.00 0.00 59.98 59.84 3hux h ARG 28 Cb 1.22 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 31.17 3hux h ARG 28 CO 0.12 0.20 -0.88 0.87 -1.07 0.00 0.00 179.97 179.22 3hux h LYS 29 N 0.32 0.00 0.52 0.04 1.57 -1.41 -2.34 116.57 115.27 3hux h LYS 29 Ca 0.52 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.29 3hux h LYS 29 Cb 1.47 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.76 3hux h LYS 29 CO -0.19 0.80 -0.45 0.28 -0.57 0.00 0.00 179.45 179.33 3hux h VAL 30 N 0.00 0.00 -0.67 0.50 2.07 0.80 0.89 116.25 119.84 3hux h VAL 30 Ca -0.02 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.64 3hux h VAL 30 Cb 1.65 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 31.30 3hux h VAL 30 CO 0.11 0.00 -0.07 -0.07 0.02 0.00 0.00 177.57 177.56 3hux h LEU 31 N -0.95 -0.44 -1.10 2.57 3.38 -1.31 0.58 115.31 118.04 3hux h LEU 31 Ca -0.07 0.18 0.15 0.00 0.09 0.00 0.00 57.88 58.23 3hux h LEU 31 Cb 0.80 0.35 -0.09 0.00 0.09 0.00 0.00 40.66 41.81 3hux h LEU 31 CO -0.02 -0.18 0.61 0.50 0.09 0.00 0.00 178.44 179.45 3hux h LYS 32 N 0.06 0.82 -0.08 1.13 3.64 -0.82 0.19 116.57 121.51 3hux h LYS 32 Ca 0.34 -0.05 -0.09 0.00 -1.27 0.00 0.00 60.65 59.59 3hux h LYS 32 Cb 0.56 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 32.19 3hux h LYS 32 CO -0.63 0.54 -0.28 0.00 -2.27 0.00 0.00 179.45 176.81 3hux h ARG 33 N 0.85 0.33 -0.53 1.90 3.08 0.25 -2.49 114.38 117.77 3hux h ARG 33 Ca 0.50 -0.25 -0.11 0.00 0.07 0.00 0.00 59.98 60.19 3hux h ARG 33 Cb 0.67 0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.74 3hux h ARG 33 CO -0.27 0.88 -0.10 0.00 -1.07 0.00 0.00 179.97 179.41 3hux h ARG 34 N -0.15 0.99 -0.96 0.04 3.08 -0.36 -1.55 114.38 115.47 3hux h ARG 34 Ca -0.01 -0.35 0.00 0.00 0.07 0.00 0.00 59.98 59.69 3hux h ARG 34 Cb 0.92 -0.07 -0.05 0.00 0.08 0.00 0.00 29.97 30.85 3hux h ARG 34 CO 0.06 1.03 0.62 0.00 -1.07 0.00 0.00 179.97 180.61 3hux h ARG 35 N 0.89 1.28 0.00 0.04 3.08 -0.68 -2.07 114.38 116.92 3hux h ARG 35 Ca 0.14 -0.09 0.00 0.00 0.07 0.00 0.00 59.98 60.10 3hux h ARG 35 Cb 0.65 -0.28 0.00 0.00 0.08 0.00 0.00 29.97 30.42 3hux h ARG 35 CO 0.05 0.86 0.00 0.94 -1.07 0.00 0.00 179.97 180.75 3hux n GLN 36 N -4.39 0.19 0.00 0.04 7.27 -0.94 -2.49 117.38 117.07 3hux n GLN 36 Ca 0.11 0.22 0.12 0.00 0.07 0.00 0.00 57.00 57.52 3hux n GLN 36 Cb 0.03 -1.75 0.20 0.00 2.41 0.00 0.00 30.24 31.13 3hux n GLN 36 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 3hux n LYS 37 N -2.09 1.79 -0.99 3.69 4.81 -0.62 -4.94 118.16 119.81 3hux n LYS 37 Ca 0.05 -1.37 0.00 0.00 -0.87 0.00 0.00 58.31 56.12 3hux n LYS 37 Cb 0.37 -1.47 0.00 0.00 0.02 0.00 0.00 35.03 33.94 3hux n LYS 37 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3hux n GLY 38 N 1.32 0.36 3.60 3.14 0.00 -0.91 -4.95 105.19 107.75 3hux n GLY 38 Ca 0.14 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.70 3hux n GLY 38 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hux n ARG 39 N -1.74 1.42 -0.07 1.61 5.12 -0.99 -4.87 116.66 117.15 3hux n ARG 39 Ca 0.00 0.50 -0.11 0.00 -1.93 0.00 0.00 57.85 56.31 3hux n ARG 39 Cb 0.15 -1.95 -0.04 0.00 -1.16 0.00 0.00 32.46 29.46 3hux n ARG 39 CO 0.00 0.00 0.00 -1.49 -1.93 0.00 0.00 177.63 174.21 3hux h TRP 40 N 2.66 0.35 -3.33 -1.55 4.06 -1.92 -3.42 115.95 112.80 3hux h TRP 40 Ca -0.41 -0.04 -0.64 0.00 2.06 0.00 0.00 58.89 59.86 3hux h TRP 40 Cb 1.33 -0.10 -0.20 0.00 -1.00 0.00 0.00 29.16 29.19 3hux h TRP 40 CO 0.51 0.43 -0.65 1.03 -3.56 0.00 0.00 178.44 176.19 3hux s ARG 41 N -5.38 3.55 0.00 0.49 0.52 -1.26 -4.98 118.95 111.88 3hux s ARG 41 Ca -0.14 -0.48 0.23 0.00 -0.52 0.00 0.00 55.73 54.82 3hux s ARG 41 Cb 0.07 -2.91 0.09 0.00 0.52 0.00 0.00 34.95 32.72 3hux s ARG 41 CO 0.72 0.35 1.12 1.28 0.02 0.00 0.00 175.30 178.79 3hux n LEU 42 N 3.23 0.93 -3.79 2.53 4.77 -1.26 -4.90 117.00 118.50 3hux n LEU 42 Ca -0.17 -0.35 -0.13 0.00 -0.03 0.00 0.00 56.01 55.33 3hux n LEU 42 Cb 0.53 -0.09 -0.12 0.00 -2.33 0.00 0.00 43.42 41.41 3hux n LEU 42 CO 0.32 0.22 -0.13 0.28 -1.33 0.00 0.00 177.39 176.75 3hux s THR 43 N -2.92 -0.00 0.24 -5.08 -1.32 -1.26 -4.82 115.64 100.47 3hux s THR 43 Ca 0.11 0.01 -0.30 0.00 -1.21 0.00 0.00 61.69 60.30 3hux s THR 43 Cb 0.17 -0.31 -0.15 0.00 -1.51 0.00 0.00 72.50 70.71 3hux s THR 43 CO 0.77 0.01 1.12 -2.65 -2.21 0.00 0.00 174.62 171.65 3hux n PRO 44 N 3.07 1.36 -2.62 7.08 -0.02 -1.26 -4.90 135.00 137.70 3hux n PRO 44 Ca -0.14 0.48 -0.38 0.00 -2.02 0.00 0.00 63.50 61.44 3hux n PRO 44 Cb 0.58 -1.93 -0.05 0.00 -0.02 0.00 0.00 33.50 32.08 3hux n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3hux s ALA 45 N -0.59 3.25 -0.08 3.55 0.00 -1.26 -4.91 121.76 121.71 3hux s ALA 45 Ca 0.66 0.69 -0.30 0.00 0.00 0.00 0.00 51.96 53.01 3hux s ALA 45 Cb -0.76 -3.25 0.11 0.00 0.00 0.00 0.00 23.12 19.22 3hux s ALA 45 CO 0.56 -0.03 0.90 0.08 0.00 0.00 0.00 175.76 177.27 3hux s VAL 46 N -1.44 0.00 0.26 0.00 1.01 -1.26 -5.07 120.40 113.91 3hux s VAL 46 Ca 0.49 0.00 -0.21 0.00 0.00 0.00 0.00 61.98 62.26 3hux s VAL 46 Cb -0.24 -1.00 0.03 0.00 0.00 0.00 0.00 36.38 35.16 3hux s VAL 46 CO 0.31 0.00 0.72 0.00 0.00 0.00 0.00 175.10 176.13 3hux s ARG 47 N -1.89 1.71 0.00 2.72 1.04 -1.26 -5.10 118.95 116.17 3hux s ARG 47 Ca -0.01 -0.93 0.00 0.00 -1.04 0.00 0.00 55.73 53.76 3hux s ARG 47 Cb -0.01 0.60 0.00 0.00 -2.04 0.00 0.00 34.95 33.50 3hux s ARG 47 CO -0.01 -0.78 0.00 0.36 -0.04 0.00 0.00 175.30 174.83 3hux n LYS 48 N -0.45 2.17 0.00 3.89 0.00 -1.26 -5.05 118.16 117.45 3hux n LYS 48 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.26 3hux n LYS 48 Cb 0.60 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.63 3hux n LYS 48 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27