#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bfy s LYS 2 N 0.00 3.78 0.92 0.03 -0.14 -1.26 -4.71 119.74 118.37 1bfy s LYS 2 Ca 0.00 0.22 -0.12 0.00 -1.36 0.00 0.00 55.97 54.71 1bfy s LYS 2 Cb 0.00 -2.71 0.14 0.00 -1.68 0.00 0.00 37.83 33.59 1bfy s LYS 2 CO 0.00 0.36 1.13 0.15 -0.76 0.00 0.00 175.35 176.23 1bfy s LYS 3 N -2.71 1.05 -0.03 1.68 1.02 -1.23 -4.52 119.74 115.00 1bfy s LYS 3 Ca 0.45 0.34 -0.04 0.00 0.02 0.00 0.00 55.97 56.74 1bfy s LYS 3 Cb -0.12 -1.82 0.01 0.00 -0.52 0.00 0.00 37.83 35.38 1bfy s LYS 3 CO 0.21 -2.27 0.10 0.71 -0.92 0.00 0.00 175.35 173.19 1bfy s TYR 4 N -3.22 -0.06 0.18 3.18 1.51 -0.35 -0.38 117.35 118.20 1bfy s TYR 4 Ca 0.64 0.14 -0.23 0.00 -1.01 0.00 0.00 57.07 56.62 1bfy s TYR 4 Cb -0.15 0.00 -0.08 0.00 -0.11 0.00 0.00 41.96 41.62 1bfy s TYR 4 CO 0.54 -0.11 0.74 -0.08 -1.11 0.00 0.00 175.55 175.53 1bfy s THR 5 N -0.32 4.48 1.00 -0.71 -1.32 0.45 -0.47 115.64 118.74 1bfy s THR 5 Ca -0.04 1.50 -0.13 0.00 -1.21 0.00 0.00 61.69 61.82 1bfy s THR 5 Cb -0.03 -4.01 0.19 0.00 -1.51 0.00 0.00 72.50 67.14 1bfy s THR 5 CO 0.00 0.41 1.11 0.00 -2.21 0.00 0.00 174.62 173.93 1bfy s THR 7 N -3.06 3.51 0.00 0.00 -4.23 -1.26 -4.42 115.64 106.18 1bfy s THR 7 Ca 0.65 -0.84 0.00 0.00 -1.18 0.00 0.00 61.69 60.33 1bfy s THR 7 Cb -0.17 -4.50 0.00 0.00 1.34 0.00 0.00 72.50 69.17 1bfy s THR 7 CO 0.56 -0.94 0.00 0.52 -0.54 0.00 0.00 174.62 174.23 1bfy n VAL 8 N 7.87 0.00 0.00 2.29 0.31 -1.26 -4.91 118.33 122.63 1bfy n VAL 8 Ca 0.44 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.77 1bfy n VAL 8 Cb 0.47 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.40 1bfy n VAL 8 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1bfy n GLY 10 N 0.00 -0.63 2.48 0.00 0.00 -1.26 -5.10 105.19 100.69 1bfy n GLY 10 Ca 0.00 -0.02 -0.17 0.00 0.00 0.00 0.00 46.02 45.83 1bfy n GLY 10 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1bfy n TYR 11 N -0.24 -1.88 -1.73 1.61 4.19 -1.26 -5.12 117.16 112.73 1bfy n TYR 11 Ca -0.05 -2.65 -0.42 0.00 3.31 0.00 0.00 57.90 58.09 1bfy n TYR 11 Cb 0.56 0.61 -0.03 0.00 0.49 0.00 0.00 39.34 40.97 1bfy n TYR 11 CO 0.00 0.00 0.00 -0.89 0.91 0.00 0.00 176.86 176.88 1bfy n ILE 12 N 2.14 0.33 -2.90 2.97 5.41 -1.26 -4.12 119.36 121.93 1bfy n ILE 12 Ca 0.20 -0.08 -0.40 0.00 1.00 0.00 0.00 62.75 63.47 1bfy n ILE 12 Cb 0.55 -1.98 -0.06 0.00 -0.71 0.00 0.00 39.64 37.44 1bfy n ILE 12 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 176.55 176.08 1bfy s TYR 13 N 0.79 3.88 -0.22 1.39 6.14 0.38 -4.94 117.35 124.77 1bfy s TYR 13 Ca 0.71 1.68 0.01 0.00 0.64 0.00 0.00 57.07 60.12 1bfy s TYR 13 Cb -0.50 -2.86 0.05 0.00 0.42 0.00 0.00 41.96 39.07 1bfy s TYR 13 CO 0.38 0.41 -0.09 1.21 0.64 0.00 0.00 175.55 178.10 1bfy s ASN 14 N -0.78 3.69 0.28 4.32 3.84 -1.26 -1.22 114.94 123.82 1bfy s ASN 14 Ca 0.39 -1.05 0.02 0.00 0.21 0.00 0.00 52.86 52.42 1bfy s ASN 14 Cb -0.23 -1.26 0.43 0.00 -0.55 0.00 0.00 41.25 39.64 1bfy s ASN 14 CO 0.27 -0.18 1.76 1.55 -2.79 0.00 0.00 177.10 177.71 1bfy h PRO 15 N 7.94 0.57 0.00 0.43 0.13 -1.79 0.24 132.00 139.51 1bfy h PRO 15 Ca -0.23 -0.18 -0.04 0.00 -0.87 0.00 0.00 66.00 64.68 1bfy h PRO 15 Cb 1.08 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 32.15 1bfy h PRO 15 CO 0.45 0.70 -0.20 0.93 -0.23 0.00 0.00 178.00 179.65 1bfy h GLU 16 N 0.52 0.00 0.03 0.86 5.08 -1.86 0.48 114.58 119.67 1bfy h GLU 16 Ca 0.09 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 58.17 1bfy h GLU 16 Cb 0.56 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.77 1bfy h GLU 16 CO 0.04 0.20 -1.57 -0.44 -1.00 0.00 0.00 179.01 176.24 1bfy h ASP 17 N 0.00 0.09 0.00 1.42 3.32 -1.83 -3.34 116.42 116.08 1bfy h ASP 17 Ca -0.00 -0.15 0.00 0.00 0.02 0.00 0.00 57.03 56.90 1bfy h ASP 17 Cb 0.41 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 39.93 1bfy h ASP 17 CO 0.03 1.13 0.00 0.61 -1.72 0.00 0.00 179.24 179.29 1bfy n GLY 18 N 1.56 0.18 2.52 2.75 0.00 0.81 -3.82 105.19 109.19 1bfy n GLY 18 Ca -0.15 -0.91 -0.13 0.00 0.00 0.00 0.00 46.02 44.84 1bfy n GLY 18 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1bfy n ASP 19 N -1.04 -1.29 0.23 1.61 2.03 0.68 -4.47 116.55 114.30 1bfy n ASP 19 Ca 0.00 -3.28 0.07 0.00 0.52 0.00 0.00 54.79 52.10 1bfy n ASP 19 Cb 0.00 0.87 0.54 0.00 -0.72 0.00 0.00 41.12 41.82 1bfy n ASP 19 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1bfy h PRO 20 N 3.39 0.00 0.00 -0.67 0.13 -1.23 -0.34 132.00 133.29 1bfy h PRO 20 Ca -0.04 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.08 1bfy h PRO 20 Cb 1.02 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.14 1bfy h PRO 20 CO 0.32 0.20 -0.06 -0.44 -0.23 0.00 0.00 178.00 177.80 1bfy h ASP 21 N 0.00 0.00 -0.27 1.44 5.19 -1.96 0.64 116.42 121.46 1bfy h ASP 21 Ca -0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1bfy h ASP 21 Cb 0.40 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.91 1bfy h ASP 21 CO 0.03 0.06 0.00 0.59 -3.12 0.00 0.00 179.24 176.79 1bfy n ASN 22 N -3.73 3.56 0.00 6.45 3.02 -0.61 -4.96 115.26 118.97 1bfy n ASN 22 Ca -0.02 -2.73 0.00 0.00 -0.03 0.00 0.00 54.58 51.80 1bfy n ASN 22 Cb 0.16 -0.45 0.00 0.00 -0.61 0.00 0.00 39.78 38.88 1bfy n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1bfy n GLY 23 N -0.26 0.72 3.35 7.41 0.00 0.22 -4.88 105.19 111.74 1bfy n GLY 23 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 1bfy n GLY 23 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1bfy s VAL 24 N -2.26 4.61 0.69 1.61 1.01 -0.23 -4.89 120.40 120.94 1bfy s VAL 24 Ca 0.00 -1.04 -0.15 0.00 0.00 0.00 0.00 61.98 60.79 1bfy s VAL 24 Cb 0.00 -3.68 0.02 0.00 0.00 0.00 0.00 36.38 32.72 1bfy s VAL 24 CO 0.00 -0.37 1.17 0.20 0.00 0.00 0.00 175.10 176.10 1bfy s ASN 25 N 1.88 4.64 0.61 3.32 0.01 -1.26 -0.23 114.94 123.91 1bfy s ASN 25 Ca 0.03 2.23 -0.19 0.00 -0.71 0.00 0.00 52.86 54.22 1bfy s ASN 25 Cb -0.21 -2.58 -0.03 0.00 0.41 0.00 0.00 41.25 38.84 1bfy s ASN 25 CO 0.06 -1.96 1.21 -0.81 -1.51 0.00 0.00 177.10 174.08 1bfy n PRO 26 N -2.47 1.16 -1.12 -0.60 -0.04 -1.25 -2.80 135.00 127.88 1bfy n PRO 26 Ca 0.12 0.45 -0.04 0.00 -0.04 0.00 0.00 63.50 63.99 1bfy n PRO 26 Cb 0.51 -2.43 -0.02 0.00 -0.04 0.00 0.00 33.50 31.52 1bfy n PRO 26 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1bfy n GLY 27 N 1.00 0.71 3.55 0.55 0.00 0.15 -4.85 105.19 106.30 1bfy n GLY 27 Ca 0.14 -0.80 -0.41 0.00 0.00 0.00 0.00 46.02 44.94 1bfy n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1bfy s THR 28 N -2.14 5.03 0.35 2.61 2.01 -1.12 -4.96 115.64 117.41 1bfy s THR 28 Ca 0.00 0.25 -0.29 0.00 0.31 0.00 0.00 61.69 61.96 1bfy s THR 28 Cb 0.00 -3.96 -0.11 0.00 0.01 0.00 0.00 72.50 68.44 1bfy s THR 28 CO 0.00 -0.23 1.53 -0.67 -0.69 0.00 0.00 174.62 174.56 1bfy n ASP 29 N 5.71 3.82 -0.37 3.53 -0.08 -1.26 -4.48 116.55 123.42 1bfy n ASP 29 Ca -0.05 1.20 0.31 0.00 -1.51 0.00 0.00 54.79 54.74 1bfy n ASP 29 Cb 0.49 -1.61 0.58 0.00 2.34 0.00 0.00 41.12 42.91 1bfy n ASP 29 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1bfy h PHE 30 N 3.61 0.76 -0.68 -0.67 3.04 -1.96 0.16 116.94 121.19 1bfy h PHE 30 Ca -0.49 0.03 -0.08 0.00 3.98 0.00 0.00 57.97 61.41 1bfy h PHE 30 Cb 1.24 -0.19 -0.03 0.00 2.56 0.00 0.00 35.95 39.53 1bfy h PHE 30 CO 0.55 -0.30 0.13 1.57 -2.02 0.00 0.00 178.31 178.24 1bfy h LYS 31 N 0.13 1.12 0.00 1.11 2.10 -1.99 -2.79 116.57 116.25 1bfy h LYS 31 Ca 0.81 -0.29 0.00 0.00 -2.00 0.00 0.00 60.65 59.16 1bfy h LYS 31 Cb 2.19 -0.14 0.00 0.00 -0.90 0.00 0.00 32.23 33.38 1bfy h LYS 31 CO -0.60 1.01 0.00 -0.25 -2.00 0.00 0.00 179.45 177.61 1bfy n ASP 32 N -4.23 0.41 -4.70 7.07 9.92 0.48 -4.78 116.55 120.73 1bfy n ASP 32 Ca 0.05 0.55 -0.44 0.00 -0.53 0.00 0.00 54.79 54.41 1bfy n ASP 32 Cb 0.28 -0.65 -0.03 0.00 -0.64 0.00 0.00 41.12 40.08 1bfy n ASP 32 CO 0.00 0.00 0.00 -0.38 0.13 0.00 0.00 177.20 176.95 1bfy n ILE 33 N -1.89 0.55 -1.93 0.53 5.41 -0.79 -4.92 119.36 116.32 1bfy n ILE 33 Ca 0.06 -0.14 -0.41 0.00 1.00 0.00 0.00 62.75 63.26 1bfy n ILE 33 Cb 0.36 -1.72 -0.02 0.00 -0.71 0.00 0.00 39.64 37.55 1bfy n ILE 33 CO 0.00 0.00 0.00 -2.16 0.00 0.00 0.00 176.55 174.39 1bfy s PRO 34 N 0.19 4.22 0.00 0.38 0.04 -1.26 -4.87 135.00 133.70 1bfy s PRO 34 Ca 0.71 2.41 0.16 0.00 0.04 0.00 0.00 61.00 64.32 1bfy s PRO 34 Cb -0.59 -3.05 0.89 0.00 0.04 0.00 0.00 34.50 31.79 1bfy s PRO 34 CO 0.43 -0.44 1.44 -0.25 0.04 0.00 0.00 177.00 178.22 1bfy n ASP 35 N 1.52 0.00 0.19 6.66 8.00 -1.26 -0.57 116.55 131.09 1bfy n ASP 35 Ca 0.04 -0.17 0.07 0.00 0.71 0.00 0.00 54.79 55.44 1bfy n ASP 35 Cb 0.40 -0.17 0.31 0.00 -0.02 0.00 0.00 41.12 41.63 1bfy n ASP 35 CO 0.00 0.00 0.00 0.44 -0.39 0.00 0.00 177.20 177.25 1bfy h ASP 36 N 0.00 0.00 -4.27 -2.24 3.32 -2.02 -3.46 116.42 107.75 1bfy h ASP 36 Ca 0.00 0.00 -0.52 0.00 0.02 0.00 0.00 57.03 56.53 1bfy h ASP 36 Cb 0.09 0.00 0.15 0.00 0.22 0.00 0.00 39.33 39.79 1bfy h ASP 36 CO 0.00 0.33 0.31 0.86 -1.72 0.00 0.00 179.24 179.01 1bfy s TRP 37 N -3.46 2.20 0.00 4.55 -0.00 0.26 -5.06 118.94 117.44 1bfy s TRP 37 Ca 0.01 1.64 -0.02 0.00 -0.00 0.00 0.00 56.10 57.73 1bfy s TRP 37 Cb 0.10 -3.22 -0.01 0.00 -0.00 0.00 0.00 33.47 30.34 1bfy s TRP 37 CO 0.68 -2.22 0.03 0.54 -0.00 0.00 0.00 176.95 175.98 1bfy s VAL 38 N -2.62 0.06 0.04 5.86 0.11 -1.26 -4.65 120.40 117.94 1bfy s VAL 38 Ca 0.66 -0.49 -0.31 0.00 -2.93 0.00 0.00 61.98 58.91 1bfy s VAL 38 Cb -0.21 -0.21 -0.07 0.00 -1.53 0.00 0.00 36.38 34.36 1bfy s VAL 38 CO 0.53 -0.27 1.56 0.00 -3.33 0.00 0.00 175.10 173.59 1bfy s PRO 40 N 2.54 4.28 -1.78 0.00 0.04 -1.26 -1.55 135.00 137.28 1bfy s PRO 40 Ca 0.70 2.26 -0.00 0.00 0.04 0.00 0.00 61.00 64.00 1bfy s PRO 40 Cb -0.37 -3.14 0.00 0.00 0.04 0.00 0.00 34.50 31.03 1bfy s PRO 40 CO 0.30 -0.43 0.01 1.28 0.04 0.00 0.00 177.00 178.20 1bfy n LEU 41 N 2.78 -1.96 0.03 -3.56 4.77 -1.26 -4.76 117.00 113.04 1bfy n LEU 41 Ca 0.08 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 56.04 1bfy n LEU 41 Cb 0.40 -2.93 0.00 0.00 -2.33 0.00 0.00 43.42 38.56 1bfy n LEU 41 CO 0.60 -0.21 0.00 0.00 -1.33 0.00 0.00 177.39 176.45 1bfy n GLY 43 N 1.10 0.57 0.15 0.00 0.00 -0.59 -5.01 105.19 101.41 1bfy n GLY 43 Ca 0.00 -0.63 -0.11 0.00 0.00 0.00 0.00 46.02 45.29 1bfy n GLY 43 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1bfy h VAL 44 N 0.00 0.75 0.00 1.61 3.04 -1.97 -3.47 116.25 116.21 1bfy h VAL 44 Ca 0.00 -1.02 0.00 0.00 -1.01 0.00 0.00 66.70 64.67 1bfy h VAL 44 Cb 0.00 1.23 0.00 0.00 -2.01 0.00 0.00 31.29 30.51 1bfy h VAL 44 CO 0.00 0.19 0.00 0.61 -1.01 0.00 0.00 177.57 177.36 1bfy n GLY 45 N 0.49 -0.16 1.86 3.17 0.00 -1.26 -4.99 105.19 104.29 1bfy n GLY 45 Ca -0.08 -1.08 -0.01 0.00 0.00 0.00 0.00 46.02 44.86 1bfy n GLY 45 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1bfy n LYS 46 N 0.00 0.61 -0.13 1.61 2.85 -1.26 -3.91 118.16 117.92 1bfy n LYS 46 Ca 0.00 -1.94 -0.28 0.00 -1.05 0.00 0.00 58.31 55.03 1bfy n LYS 46 Cb 0.00 -0.16 -0.10 0.00 -0.65 0.00 0.00 35.03 34.12 1bfy n LYS 46 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1bfy n ASP 47 N -0.22 1.94 -3.82 -5.58 9.92 -1.26 -4.49 116.55 113.05 1bfy n ASP 47 Ca -0.07 0.34 -0.42 0.00 -0.53 0.00 0.00 54.79 54.11 1bfy n ASP 47 Cb 0.91 -0.83 0.01 0.00 -0.64 0.00 0.00 41.12 40.56 1bfy n ASP 47 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1bfy n GLN 48 N -4.25 4.28 -3.58 -1.24 1.13 -1.26 -4.97 117.38 107.50 1bfy n GLN 48 Ca -0.51 -3.98 -0.40 0.00 -1.94 0.00 0.00 57.00 50.17 1bfy n GLN 48 Cb 0.86 -2.69 -0.11 0.00 0.11 0.00 0.00 30.24 28.41 1bfy n GLN 48 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1bfy s PHE 49 N -1.47 3.21 -0.05 1.08 -0.71 -1.26 -4.35 117.98 114.43 1bfy s PHE 49 Ca 0.39 -0.39 -0.06 0.00 -1.04 0.00 0.00 56.93 55.83 1bfy s PHE 49 Cb 0.11 -2.43 -0.04 0.00 -1.21 0.00 0.00 43.02 39.44 1bfy s PHE 49 CO 0.01 -0.42 0.19 -1.21 -1.34 0.00 0.00 175.22 172.45 1bfy s GLU 50 N 1.67 3.49 0.18 1.99 2.02 -1.23 -4.94 118.70 121.87 1bfy s GLU 50 Ca 0.05 -0.16 -0.30 0.00 0.02 0.00 0.00 54.97 54.58 1bfy s GLU 50 Cb -0.17 -3.14 -0.08 0.00 0.10 0.00 0.00 34.13 30.84 1bfy s GLU 50 CO 0.09 0.72 1.19 -2.00 0.02 0.00 0.00 175.26 175.27 1bfy s GLU 51 N -1.47 4.50 -0.45 1.61 2.12 -1.26 -0.41 118.70 123.32 1bfy s GLU 51 Ca 0.22 1.86 -0.20 0.00 0.36 0.00 0.00 54.97 57.21 1bfy s GLU 51 Cb -0.13 -3.25 0.03 0.00 0.26 0.00 0.00 34.13 31.05 1bfy s GLU 51 CO 0.12 -0.09 0.60 0.08 -0.54 0.00 0.00 175.26 175.43 1bfy s VAL 52 N 0.00 4.88 -0.19 3.70 1.01 0.48 -4.79 120.40 125.49 1bfy s VAL 52 Ca 0.53 -0.12 -0.06 0.00 0.00 0.00 0.00 61.98 62.32 1bfy s VAL 52 Cb -0.32 -4.20 -0.23 0.00 0.00 0.00 0.00 36.38 31.63 1bfy s VAL 52 CO 0.36 -0.62 3.34 -1.84 0.00 0.00 0.00 175.10 176.34 1bfy n GLU 53 N 6.13 2.07 0.00 2.72 0.28 -1.26 -3.53 120.64 127.05 1bfy n GLU 53 Ca -0.04 -1.08 0.16 0.00 -0.16 0.00 0.00 57.16 56.04 1bfy n GLU 53 Cb 0.47 -2.07 0.87 0.00 1.43 0.00 0.00 31.44 32.15 1bfy n GLU 53 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36