#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1irn s LYS 2 N 0.00 3.95 0.55 0.03 -0.14 -1.26 -4.89 119.74 117.98 1irn s LYS 2 Ca 0.00 0.49 -0.18 0.00 -1.36 0.00 0.00 55.97 54.92 1irn s LYS 2 Cb 0.00 -2.75 -0.06 0.00 -1.68 0.00 0.00 37.83 33.34 1irn s LYS 2 CO 0.00 0.37 1.05 0.15 -0.76 0.00 0.00 175.35 176.15 1irn s LYS 3 N -2.40 3.54 0.05 1.68 1.02 -1.26 -4.59 119.74 117.78 1irn s LYS 3 Ca 0.44 1.26 0.07 0.00 0.02 0.00 0.00 55.97 57.76 1irn s LYS 3 Cb -0.13 -2.06 -0.03 0.00 -0.52 0.00 0.00 37.83 35.09 1irn s LYS 3 CO 0.20 -0.64 -0.19 0.71 -0.92 0.00 0.00 175.35 174.51 1irn s TYR 4 N -2.27 1.68 -0.01 3.18 1.51 -0.93 -0.81 117.35 119.70 1irn s TYR 4 Ca 0.65 -0.38 0.08 0.00 -1.01 0.00 0.00 57.07 56.41 1irn s TYR 4 Cb -0.16 -0.98 -0.02 0.00 -0.11 0.00 0.00 41.96 40.69 1irn s TYR 4 CO 0.30 0.10 -0.25 0.99 -1.11 0.00 0.00 175.55 175.57 1irn s THR 5 N -0.88 2.13 -0.19 -0.71 2.01 -0.19 -0.29 115.64 117.52 1irn s THR 5 Ca 0.06 -1.13 -0.29 0.00 0.31 0.00 0.00 61.69 60.64 1irn s THR 5 Cb -0.09 -1.75 -0.03 0.00 0.01 0.00 0.00 72.50 70.64 1irn s THR 5 CO 0.02 0.55 1.59 0.00 -0.69 0.00 0.00 174.62 176.09 1irn n THR 7 N 6.14 0.00 -0.10 0.00 -2.24 -0.51 -1.02 114.28 116.56 1irn n THR 7 Ca 0.18 -0.08 -0.22 0.00 -2.27 0.00 0.00 64.05 61.66 1irn n THR 7 Cb 0.45 -0.20 -0.12 0.00 -2.10 0.00 0.00 70.33 68.36 1irn n THR 7 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1irn h VAL 8 N 0.69 0.90 0.00 2.28 2.07 -1.91 -3.44 116.25 116.84 1irn h VAL 8 Ca 0.00 -2.18 0.00 0.00 0.82 0.00 0.00 66.70 65.34 1irn h VAL 8 Cb 0.15 2.21 0.00 0.00 -1.52 0.00 0.00 31.29 32.12 1irn h VAL 8 CO 0.00 0.31 -1.18 0.00 0.02 0.00 0.00 177.57 176.72 1irn n GLY 10 N 1.94 0.20 3.60 0.00 0.00 -0.18 -5.05 105.19 105.69 1irn n GLY 10 Ca -0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.58 1irn n GLY 10 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1irn n TYR 11 N -1.91 1.25 -3.85 1.61 9.36 -1.26 -4.65 117.16 117.71 1irn n TYR 11 Ca 0.00 0.63 -0.36 0.00 3.32 0.00 0.00 57.90 61.50 1irn n TYR 11 Cb 0.00 -2.25 -0.13 0.00 -0.63 0.00 0.00 39.34 36.33 1irn n TYR 11 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1irn s ILE 12 N -1.16 3.85 -0.25 2.97 -1.09 -1.26 -0.73 121.20 123.53 1irn s ILE 12 Ca 0.60 -0.33 -0.27 0.00 -2.23 0.00 0.00 60.65 58.42 1irn s ILE 12 Cb -0.63 -2.78 0.00 0.00 -1.58 0.00 0.00 42.46 37.48 1irn s ILE 12 CO 0.59 0.39 0.94 -0.47 -1.23 0.00 0.00 174.94 175.16 1irn s TYR 13 N 1.49 3.30 -0.31 3.97 5.04 0.60 -4.98 117.35 126.46 1irn s TYR 13 Ca 0.06 1.26 -0.05 0.00 -2.44 0.00 0.00 57.07 55.90 1irn s TYR 13 Cb -0.15 -3.23 0.04 0.00 0.35 0.00 0.00 41.96 38.97 1irn s TYR 13 CO 0.00 -0.49 0.05 1.21 -1.34 0.00 0.00 175.55 174.99 1irn s ASN 14 N 1.34 5.07 0.58 4.32 3.84 -1.26 -2.18 114.94 126.64 1irn s ASN 14 Ca 0.40 -1.08 0.28 0.00 0.21 0.00 0.00 52.86 52.67 1irn s ASN 14 Cb -0.15 -1.81 1.64 0.00 -0.55 0.00 0.00 41.25 40.39 1irn s ASN 14 CO 0.08 -0.27 2.10 -0.65 -2.79 0.00 0.00 177.10 175.58 1irn h PRO 15 N 8.14 0.00 0.00 0.43 0.11 -1.82 -0.45 132.00 138.41 1irn h PRO 15 Ca -0.25 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.79 1irn h PRO 15 Cb 1.09 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 1irn h PRO 15 CO 0.58 0.00 -0.35 0.93 -0.21 0.00 0.00 178.00 178.95 1irn h GLU 16 N 0.00 0.00 0.00 1.05 5.08 -1.94 0.47 114.58 119.24 1irn h GLU 16 Ca 0.09 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 58.17 1irn h GLU 16 Cb 0.47 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.67 1irn h GLU 16 CO -0.00 0.35 -2.01 -0.25 -1.00 0.00 0.00 179.01 176.10 1irn n ASP 17 N -3.86 0.36 0.00 1.42 8.00 -0.32 -4.28 116.55 117.88 1irn n ASP 17 Ca -0.01 0.17 0.00 0.00 0.71 0.00 0.00 54.79 55.65 1irn n ASP 17 Cb 0.42 0.69 0.00 0.00 -0.02 0.00 0.00 41.12 42.22 1irn n ASP 17 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1irn n GLY 18 N 1.59 0.60 2.31 0.44 0.00 -0.39 -4.16 105.19 105.57 1irn n GLY 18 Ca -0.22 -0.83 -0.19 0.00 0.00 0.00 0.00 46.02 44.79 1irn n GLY 18 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1irn n ASP 19 N -2.35 -0.21 0.17 1.61 2.03 0.29 -4.72 116.55 113.38 1irn n ASP 19 Ca 0.00 -2.97 0.09 0.00 0.52 0.00 0.00 54.79 52.43 1irn n ASP 19 Cb 0.00 -0.10 0.59 0.00 -0.72 0.00 0.00 41.12 40.90 1irn n ASP 19 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1irn h PRO 20 N 3.57 0.13 0.00 -0.67 0.13 -1.64 -1.66 132.00 131.85 1irn h PRO 20 Ca 0.04 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.16 1irn h PRO 20 Cb 0.95 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.05 1irn h PRO 20 CO 0.43 0.08 0.00 -0.44 -0.23 0.00 0.00 178.00 177.84 1irn h ASP 21 N 0.13 0.00 -0.27 1.44 3.32 -1.96 -1.43 116.42 117.65 1irn h ASP 21 Ca 0.07 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.12 1irn h ASP 21 Cb 0.11 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.66 1irn h ASP 21 CO -0.01 0.00 0.00 0.59 -1.72 0.00 0.00 179.24 178.10 1irn n ASN 22 N -2.55 3.89 0.00 6.45 3.02 -0.69 -4.98 115.26 120.40 1irn n ASN 22 Ca 0.01 -2.97 0.00 0.00 -0.03 0.00 0.00 54.58 51.59 1irn n ASN 22 Cb 0.25 -0.53 0.00 0.00 -0.61 0.00 0.00 39.78 38.89 1irn n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1irn n GLY 23 N -0.43 0.60 3.29 7.41 0.00 -0.54 -5.02 105.19 110.49 1irn n GLY 23 Ca 0.21 -0.19 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 1irn n GLY 23 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1irn s VAL 24 N -2.00 4.28 0.55 1.61 1.01 -0.82 -4.97 120.40 120.07 1irn s VAL 24 Ca 0.00 -1.31 -0.17 0.00 0.00 0.00 0.00 61.98 60.51 1irn s VAL 24 Cb 0.00 -3.58 -0.06 0.00 0.00 0.00 0.00 36.38 32.74 1irn s VAL 24 CO 0.00 -0.46 1.03 0.20 0.00 0.00 0.00 175.10 175.87 1irn s ASN 25 N 2.02 6.12 0.39 3.32 -0.87 -1.26 -0.55 114.94 124.11 1irn s ASN 25 Ca 0.03 1.76 -0.25 0.00 -1.57 0.00 0.00 52.86 52.83 1irn s ASN 25 Cb -0.22 -2.53 -0.12 0.00 -0.02 0.00 0.00 41.25 38.36 1irn s ASN 25 CO 0.03 -0.94 0.88 -2.65 -2.57 0.00 0.00 177.10 171.85 1irn n PRO 26 N -1.73 1.11 -0.62 -0.60 -0.02 -1.26 -2.31 135.00 129.58 1irn n PRO 26 Ca 0.08 0.40 0.00 0.00 -2.02 0.00 0.00 63.50 61.96 1irn n PRO 26 Cb 0.53 -1.84 0.00 0.00 -0.02 0.00 0.00 33.50 32.17 1irn n PRO 26 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1irn n GLY 27 N 1.36 0.75 3.63 -1.23 0.00 0.16 -4.91 105.19 104.96 1irn n GLY 27 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 1irn n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1irn s THR 28 N -2.67 4.87 0.54 2.61 2.01 -0.98 -5.00 115.64 117.04 1irn s THR 28 Ca 0.00 1.38 -0.20 0.00 0.31 0.00 0.00 61.69 63.18 1irn s THR 28 Cb 0.00 -4.07 -0.05 0.00 0.01 0.00 0.00 72.50 68.39 1irn s THR 28 CO 0.00 -0.07 1.21 -0.62 -0.69 0.00 0.00 174.62 174.45 1irn s ASP 29 N 1.42 5.53 0.27 3.53 2.15 -1.26 -4.65 116.67 123.67 1irn s ASP 29 Ca 0.32 2.39 0.01 0.00 0.43 0.00 0.00 52.55 55.70 1irn s ASP 29 Cb -0.15 -2.60 0.58 0.00 -0.30 0.00 0.00 42.92 40.44 1irn s ASP 29 CO 0.08 -1.36 1.77 0.15 -0.17 0.00 0.00 175.17 175.64 1irn h PHE 30 N 1.32 0.84 -0.39 -5.34 3.57 -1.96 -0.64 116.94 114.34 1irn h PHE 30 Ca -0.50 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.08 1irn h PHE 30 Cb 1.28 -0.24 -0.02 0.00 2.79 0.00 0.00 35.95 39.76 1irn h PHE 30 CO 0.49 0.20 0.26 1.57 -2.23 0.00 0.00 178.31 178.60 1irn h LYS 31 N 0.66 0.32 -0.01 1.11 2.10 -1.99 -2.09 116.57 116.68 1irn h LYS 31 Ca 0.49 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 59.12 1irn h LYS 31 Cb 0.70 -0.07 0.00 0.00 -0.90 0.00 0.00 32.23 31.96 1irn h LYS 31 CO -0.37 0.21 -0.20 -0.25 -2.00 0.00 0.00 179.45 176.85 1irn n ASP 32 N -4.48 0.92 -4.74 7.07 8.00 -0.26 -4.86 116.55 118.20 1irn n ASP 32 Ca 0.05 -0.86 -0.42 0.00 0.71 0.00 0.00 54.79 54.27 1irn n ASP 32 Cb 0.22 0.07 -0.02 0.00 -0.02 0.00 0.00 41.12 41.37 1irn n ASP 32 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1irn s ILE 33 N -2.45 2.16 0.31 0.53 1.01 -0.79 -4.91 121.20 117.06 1irn s ILE 33 Ca 0.27 0.13 -0.28 0.00 0.00 0.00 0.00 60.65 60.77 1irn s ILE 33 Cb 0.20 -3.08 -0.13 0.00 0.01 0.00 0.00 42.46 39.45 1irn s ILE 33 CO 0.49 0.02 1.15 -2.65 0.00 0.00 0.00 174.94 173.95 1irn n PRO 34 N 2.66 1.73 0.00 2.79 -0.02 -1.26 -4.83 135.00 136.06 1irn n PRO 34 Ca 0.10 0.61 0.10 0.00 -2.02 0.00 0.00 63.50 62.29 1irn n PRO 34 Cb 0.37 -2.09 0.60 0.00 -0.02 0.00 0.00 33.50 32.37 1irn n PRO 34 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1irn n ASP 35 N 1.05 0.00 -0.77 2.55 8.00 -1.26 -1.47 116.55 124.65 1irn n ASP 35 Ca 0.07 -0.82 0.13 0.00 0.71 0.00 0.00 54.79 54.88 1irn n ASP 35 Cb 0.34 0.00 0.24 0.00 -0.02 0.00 0.00 41.12 41.68 1irn n ASP 35 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1irn n ASP 36 N -0.93 2.43 -4.76 -2.24 5.75 -1.26 -4.78 116.55 110.75 1irn n ASP 36 Ca 0.15 -1.79 -0.36 0.00 -0.01 0.00 0.00 54.79 52.78 1irn n ASP 36 Cb 0.07 0.02 0.02 0.00 -1.03 0.00 0.00 41.12 40.20 1irn n ASP 36 CO 0.00 0.00 0.00 0.86 -0.11 0.00 0.00 177.20 177.95 1irn s TRP 37 N -2.03 2.55 0.18 2.11 -0.00 -0.54 -5.02 118.94 116.19 1irn s TRP 37 Ca 0.31 1.51 0.07 0.00 -0.00 0.00 0.00 56.10 57.99 1irn s TRP 37 Cb 0.20 -3.44 -0.05 0.00 -0.00 0.00 0.00 33.47 30.19 1irn s TRP 37 CO 0.33 -1.97 -0.13 0.14 -0.00 0.00 0.00 176.95 175.32 1irn s VAL 38 N -1.60 1.56 0.14 5.86 -7.23 -1.26 -3.75 120.40 114.11 1irn s VAL 38 Ca 0.73 -2.15 -0.34 0.00 -1.81 0.00 0.00 61.98 58.41 1irn s VAL 38 Cb -0.29 -1.97 -0.14 0.00 0.56 0.00 0.00 36.38 34.54 1irn s VAL 38 CO 0.33 -0.63 1.59 0.00 -0.31 0.00 0.00 175.10 176.08 1irn h PRO 40 N 6.11 0.00 0.02 0.00 0.13 -1.97 -0.75 132.00 135.55 1irn h PRO 40 Ca -0.45 0.00 -0.38 0.00 -0.87 0.00 0.00 66.00 64.29 1irn h PRO 40 Cb 1.26 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.34 1irn h PRO 40 CO 0.89 0.00 -2.23 1.28 -0.23 0.00 0.00 178.00 177.71 1irn n LEU 41 N -2.76 2.45 -0.00 1.56 4.77 -1.26 -4.74 117.00 117.01 1irn n LEU 41 Ca 0.00 0.15 0.03 0.00 -0.03 0.00 0.00 56.01 56.17 1irn n LEU 41 Cb 0.23 -0.93 -0.04 0.00 -2.33 0.00 0.00 43.42 40.35 1irn n LEU 41 CO 0.23 0.72 -0.05 0.00 -1.33 0.00 0.00 177.39 176.96 1irn n GLY 43 N 1.23 0.84 3.85 0.00 0.00 -0.29 -4.98 105.19 105.84 1irn n GLY 43 Ca 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.72 1irn n GLY 43 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1irn s VAL 44 N -3.28 4.11 0.96 1.61 -7.23 -1.26 -4.53 120.40 110.78 1irn s VAL 44 Ca 0.00 0.68 -0.12 0.00 -1.81 0.00 0.00 61.98 60.73 1irn s VAL 44 Cb 0.00 -3.57 0.17 0.00 0.56 0.00 0.00 36.38 33.54 1irn s VAL 44 CO 0.00 -0.89 1.09 -0.83 -0.31 0.00 0.00 175.10 174.16 1irn s GLY 45 N -4.06 1.59 0.52 2.32 0.00 -1.26 -0.85 107.32 105.58 1irn s GLY 45 Ca 0.57 -0.24 0.19 0.00 0.00 0.00 0.00 44.72 45.24 1irn s GLY 45 CO 0.54 0.33 2.10 0.50 0.00 0.00 0.00 173.10 176.56 1irn h LYS 46 N -1.78 0.00 0.00 2.90 1.57 -1.87 -1.83 116.57 115.57 1irn h LYS 46 Ca -0.53 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.25 1irn h LYS 46 Cb 1.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.62 1irn h LYS 46 CO 0.56 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 179.04 1irn n ASP 47 N -4.47 0.00 -0.80 0.86 5.75 -1.26 -1.36 116.55 115.27 1irn n ASP 47 Ca 0.02 0.30 0.11 0.00 -0.01 0.00 0.00 54.79 55.21 1irn n ASP 47 Cb 0.27 -0.37 0.30 0.00 -1.03 0.00 0.00 41.12 40.29 1irn n ASP 47 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1irn n GLN 48 N -1.37 2.06 -3.35 0.11 1.13 -0.69 -4.95 117.38 110.33 1irn n GLN 48 Ca 0.03 -1.59 -0.28 0.00 -1.94 0.00 0.00 57.00 53.22 1irn n GLN 48 Cb 0.08 -1.45 -0.03 0.00 0.11 0.00 0.00 30.24 28.96 1irn n GLN 48 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 1irn s PHE 49 N -1.72 3.48 0.02 1.08 0.40 -0.46 -1.42 117.98 119.36 1irn s PHE 49 Ca 0.34 0.58 0.00 0.00 -0.60 0.00 0.00 56.93 57.26 1irn s PHE 49 Cb 0.20 -2.06 -0.02 0.00 0.51 0.00 0.00 43.02 41.65 1irn s PHE 49 CO 0.29 0.17 -0.03 -1.83 0.70 0.00 0.00 175.22 174.51 1irn s GLU 50 N -3.68 0.28 0.38 0.44 -1.05 -0.51 -4.92 118.70 109.64 1irn s GLU 50 Ca 0.43 -0.48 -0.27 0.00 -0.15 0.00 0.00 54.97 54.50 1irn s GLU 50 Cb -0.11 0.00 -0.09 0.00 -0.44 0.00 0.00 34.13 33.49 1irn s GLU 50 CO 0.31 -0.02 1.32 -2.00 0.95 0.00 0.00 175.26 175.82 1irn s GLU 51 N -1.11 4.10 -0.43 -4.83 2.12 -1.26 -1.02 118.70 116.27 1irn s GLU 51 Ca -0.11 2.21 -0.19 0.00 0.36 0.00 0.00 54.97 57.24 1irn s GLU 51 Cb -0.08 -2.87 0.02 0.00 0.26 0.00 0.00 34.13 31.47 1irn s GLU 51 CO -0.01 -0.40 0.53 0.08 -0.54 0.00 0.00 175.26 174.92 1irn s VAL 52 N -1.21 4.98 -2.00 3.70 1.01 0.01 -4.84 120.40 122.04 1irn s VAL 52 Ca 0.54 -0.18 0.19 0.00 0.00 0.00 0.00 61.98 62.54 1irn s VAL 52 Cb -0.39 -4.12 0.55 0.00 0.00 0.00 0.00 36.38 32.42 1irn s VAL 52 CO 0.51 -0.51 1.55 -0.62 0.00 0.00 0.00 175.10 176.03