#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smw s LYS 2 N 0.00 3.44 0.54 0.03 -0.14 -1.26 -4.93 119.74 117.43 1smw s LYS 2 Ca 0.00 -0.65 -0.12 0.00 -1.36 0.00 0.00 55.97 53.85 1smw s LYS 2 Cb 0.00 -2.92 -0.05 0.00 -1.68 0.00 0.00 37.83 33.18 1smw s LYS 2 CO 0.00 0.47 0.95 0.15 -0.76 0.00 0.00 175.35 176.15 1smw s LYS 3 N -3.58 3.71 0.03 1.68 1.02 -1.26 -4.56 119.74 116.77 1smw s LYS 3 Ca 0.35 0.69 0.04 0.00 0.02 0.00 0.00 55.97 57.06 1smw s LYS 3 Cb -0.10 -2.18 -0.02 0.00 -0.52 0.00 0.00 37.83 35.01 1smw s LYS 3 CO 0.29 -0.36 -0.12 0.71 -0.92 0.00 0.00 175.35 174.95 1smw s TYR 4 N -2.85 1.07 0.09 3.18 1.51 -0.75 -0.73 117.35 118.87 1smw s TYR 4 Ca 0.54 -0.32 0.10 0.00 -1.01 0.00 0.00 57.07 56.39 1smw s TYR 4 Cb -0.10 -0.65 -0.03 0.00 -0.11 0.00 0.00 41.96 41.06 1smw s TYR 4 CO 0.43 0.01 -0.25 -0.08 -1.11 0.00 0.00 175.55 174.55 1smw s THR 5 N -0.73 2.09 -0.26 -0.71 -1.32 -0.01 0.13 115.64 114.82 1smw s THR 5 Ca 0.01 -1.57 -0.29 0.00 -1.21 0.00 0.00 61.69 58.62 1smw s THR 5 Cb -0.07 -1.83 0.00 0.00 -1.51 0.00 0.00 72.50 69.09 1smw s THR 5 CO 0.01 0.15 1.19 0.00 -2.21 0.00 0.00 174.62 173.75 1smw n THR 7 N 5.78 0.00 -0.12 0.00 -2.24 0.08 -0.82 114.28 116.96 1smw n THR 7 Ca 0.13 0.00 -0.25 0.00 -2.27 0.00 0.00 64.05 61.66 1smw n THR 7 Cb 0.46 -0.56 -0.11 0.00 -2.10 0.00 0.00 70.33 68.02 1smw n THR 7 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 1smw n VAL 8 N -0.99 1.55 0.29 2.28 0.31 -1.26 -4.75 118.33 115.76 1smw n VAL 8 Ca 0.21 -0.31 0.05 0.00 -0.01 0.00 0.00 64.34 64.27 1smw n VAL 8 Cb 0.09 -1.87 -0.06 0.00 -0.91 0.00 0.00 33.84 31.09 1smw n VAL 8 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1smw n GLY 10 N 1.46 0.18 3.66 0.00 0.00 -0.00 -5.04 105.19 105.45 1smw n GLY 10 Ca 0.01 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 1smw n GLY 10 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1smw n TYR 11 N -2.00 1.47 -4.36 1.61 9.36 -1.26 -4.57 117.16 117.42 1smw n TYR 11 Ca 0.00 0.48 -0.34 0.00 3.32 0.00 0.00 57.90 61.36 1smw n TYR 11 Cb 0.00 -2.26 -0.14 0.00 -0.63 0.00 0.00 39.34 36.31 1smw n TYR 11 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1smw s ILE 12 N -1.34 3.06 -0.23 2.97 -1.09 -1.26 -0.16 121.20 123.14 1smw s ILE 12 Ca 0.68 -0.63 -0.18 0.00 -2.23 0.00 0.00 60.65 58.29 1smw s ILE 12 Cb -0.47 -2.33 -0.03 0.00 -1.58 0.00 0.00 42.46 38.05 1smw s ILE 12 CO 0.53 0.49 0.53 -0.47 -1.23 0.00 0.00 174.94 174.78 1smw s TYR 13 N 0.90 3.31 -0.28 3.97 5.04 0.12 -4.95 117.35 125.47 1smw s TYR 13 Ca -0.02 0.71 -0.05 0.00 -2.44 0.00 0.00 57.07 55.27 1smw s TYR 13 Cb -0.15 -2.71 0.02 0.00 0.35 0.00 0.00 41.96 39.47 1smw s TYR 13 CO -0.00 -0.20 0.02 1.21 -1.34 0.00 0.00 175.55 175.24 1smw s ASN 14 N 1.36 4.82 0.59 4.32 3.04 -1.26 -1.81 114.94 126.00 1smw s ASN 14 Ca 0.23 -0.81 0.29 0.00 0.04 0.00 0.00 52.86 52.61 1smw s ASN 14 Cb -0.15 -1.79 1.73 0.00 -1.54 0.00 0.00 41.25 39.49 1smw s ASN 14 CO 0.09 -0.17 2.17 1.55 -3.04 0.00 0.00 177.10 177.70 1smw h PRO 15 N 8.14 0.00 0.00 0.43 0.13 -1.82 -0.54 132.00 138.34 1smw h PRO 15 Ca -0.31 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.75 1smw h PRO 15 Cb 1.11 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.24 1smw h PRO 15 CO 0.59 0.00 -0.32 1.05 -0.23 0.00 0.00 178.00 179.09 1smw h GLU 16 N 0.00 0.00 0.00 0.86 4.11 -1.94 0.66 114.58 118.27 1smw h GLU 16 Ca 0.05 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.28 1smw h GLU 16 Cb 0.26 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.48 1smw h GLU 16 CO -0.00 0.32 -2.18 -0.25 0.07 0.00 0.00 179.01 176.96 1smw n ASP 17 N -3.48 0.03 0.00 3.06 10.43 -0.50 -4.00 116.55 122.09 1smw n ASP 17 Ca -0.00 0.01 0.00 0.00 2.57 0.00 0.00 54.79 57.37 1smw n ASP 17 Cb 0.48 1.41 0.00 0.00 1.84 0.00 0.00 41.12 44.85 1smw n ASP 17 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 1smw n GLY 18 N 1.52 0.58 2.51 0.44 0.00 -0.33 -3.91 105.19 105.99 1smw n GLY 18 Ca -0.19 -0.79 -0.14 0.00 0.00 0.00 0.00 46.02 44.90 1smw n GLY 18 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1smw n ASP 19 N -2.01 -1.32 -0.22 1.61 2.03 0.55 -4.71 116.55 112.49 1smw n ASP 19 Ca 0.00 -3.23 0.16 0.00 0.52 0.00 0.00 54.79 52.23 1smw n ASP 19 Cb 0.00 0.83 0.47 0.00 -0.72 0.00 0.00 41.12 41.70 1smw n ASP 19 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1smw h PRO 20 N 3.50 0.48 0.00 -0.67 0.13 -1.45 -1.13 132.00 132.86 1smw h PRO 20 Ca -0.04 -0.03 -0.00 0.00 -0.87 0.00 0.00 66.00 65.06 1smw h PRO 20 Cb 1.01 -0.11 -0.00 0.00 0.13 0.00 0.00 31.00 32.03 1smw h PRO 20 CO 0.33 0.31 -0.00 -0.44 -0.23 0.00 0.00 178.00 177.98 1smw h ASP 21 N 0.49 0.00 -0.25 1.44 3.45 -1.96 -1.80 116.42 117.79 1smw h ASP 21 Ca 0.43 0.00 -0.05 0.00 0.43 0.00 0.00 57.03 57.84 1smw h ASP 21 Cb 0.93 0.00 -0.03 0.00 -0.56 0.00 0.00 39.33 39.67 1smw h ASP 21 CO -0.17 0.00 -0.02 0.59 -1.57 0.00 0.00 179.24 178.07 1smw n ASN 22 N -3.09 3.29 -0.04 6.45 3.02 -0.49 -4.97 115.26 119.43 1smw n ASN 22 Ca -0.01 -3.24 -0.00 0.00 -0.03 0.00 0.00 54.58 51.29 1smw n ASN 22 Cb 0.17 -0.56 -0.00 0.00 -0.61 0.00 0.00 39.78 38.78 1smw n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1smw n GLY 23 N -0.81 0.45 3.20 7.41 0.00 -0.68 -5.02 105.19 109.75 1smw n GLY 23 Ca 0.24 -0.72 -0.37 0.00 0.00 0.00 0.00 46.02 45.18 1smw n GLY 23 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1smw s VAL 24 N -2.01 3.44 0.56 1.61 1.01 -0.82 -4.96 120.40 119.24 1smw s VAL 24 Ca 0.00 -1.46 -0.17 0.00 0.00 0.00 0.00 61.98 60.36 1smw s VAL 24 Cb 0.00 -3.07 -0.05 0.00 0.00 0.00 0.00 36.38 33.26 1smw s VAL 24 CO 0.00 -0.30 1.04 0.20 0.00 0.00 0.00 175.10 176.04 1smw s ASN 25 N 1.52 6.00 0.48 3.32 -0.87 -1.26 -0.33 114.94 123.80 1smw s ASN 25 Ca -0.00 1.81 -0.23 0.00 -1.57 0.00 0.00 52.86 52.86 1smw s ASN 25 Cb -0.21 -2.54 -0.08 0.00 -0.02 0.00 0.00 41.25 38.41 1smw s ASN 25 CO -0.00 -1.02 1.21 -0.81 -2.57 0.00 0.00 177.10 173.91 1smw n PRO 26 N -1.76 1.64 -0.45 -0.60 -0.04 -1.25 -1.90 135.00 130.65 1smw n PRO 26 Ca 0.09 0.60 0.00 0.00 -0.04 0.00 0.00 63.50 64.14 1smw n PRO 26 Cb 0.53 -2.36 0.00 0.00 -0.04 0.00 0.00 33.50 31.63 1smw n PRO 26 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1smw n GLY 27 N 0.92 0.74 3.68 0.55 0.00 0.23 -4.88 105.19 106.43 1smw n GLY 27 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 1smw n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1smw s THR 28 N -2.59 5.04 0.37 2.61 2.01 -0.80 -4.98 115.64 117.30 1smw s THR 28 Ca 0.00 1.26 -0.26 0.00 0.31 0.00 0.00 61.69 62.99 1smw s THR 28 Cb 0.00 -3.97 -0.09 0.00 0.01 0.00 0.00 72.50 68.45 1smw s THR 28 CO 0.00 0.17 1.20 -0.62 -0.69 0.00 0.00 174.62 174.67 1smw s ASP 29 N 1.02 6.63 0.28 3.53 3.68 -1.26 -4.62 116.67 125.94 1smw s ASP 29 Ca 0.31 2.43 0.03 0.00 2.13 0.00 0.00 52.55 57.45 1smw s ASP 29 Cb -0.16 -2.62 0.68 0.00 -1.45 0.00 0.00 42.92 39.36 1smw s ASP 29 CO 0.12 -0.61 1.73 0.15 0.13 0.00 0.00 175.17 176.70 1smw h PHE 30 N 2.91 0.78 -0.35 -5.34 3.57 -1.96 -0.79 116.94 115.76 1smw h PHE 30 Ca -0.49 0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.12 1smw h PHE 30 Cb 1.23 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.75 1smw h PHE 30 CO 0.55 0.08 0.24 -0.22 -2.23 0.00 0.00 178.31 176.74 1smw h LYS 31 N 0.54 0.17 -0.01 1.11 3.64 -1.99 -1.83 116.57 118.21 1smw h LYS 31 Ca 0.54 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.91 1smw h LYS 31 Cb 0.91 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.69 1smw h LYS 31 CO -0.44 0.11 -0.11 -0.25 -2.27 0.00 0.00 179.45 176.49 1smw n ASP 32 N -4.47 0.98 -4.74 4.20 8.00 -0.31 -4.87 116.55 115.35 1smw n ASP 32 Ca 0.05 -1.04 -0.41 0.00 0.71 0.00 0.00 54.79 54.09 1smw n ASP 32 Cb 0.30 0.03 -0.03 0.00 -0.02 0.00 0.00 41.12 41.40 1smw n ASP 32 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1smw s ILE 33 N -2.28 3.27 0.17 0.53 1.01 -0.69 -4.90 121.20 118.32 1smw s ILE 33 Ca 0.32 1.04 -0.33 0.00 0.00 0.00 0.00 60.65 61.68 1smw s ILE 33 Cb 0.20 -3.66 -0.15 0.00 0.01 0.00 0.00 42.46 38.86 1smw s ILE 33 CO 0.43 0.15 1.35 -0.81 0.00 0.00 0.00 174.94 176.06 1smw n PRO 34 N 2.71 1.59 0.00 2.79 -0.04 -1.26 -4.80 135.00 135.99 1smw n PRO 34 Ca 0.06 0.57 0.02 0.00 -0.04 0.00 0.00 63.50 64.11 1smw n PRO 34 Cb 0.43 -2.19 0.09 0.00 -0.04 0.00 0.00 33.50 31.79 1smw n PRO 34 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1smw n ASP 35 N 2.43 0.00 -0.92 3.54 8.00 -1.26 -1.35 116.55 126.99 1smw n ASP 35 Ca 0.15 0.02 0.11 0.00 0.71 0.00 0.00 54.79 55.78 1smw n ASP 35 Cb 0.26 -0.10 0.12 0.00 -0.02 0.00 0.00 41.12 41.37 1smw n ASP 35 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1smw n ASP 36 N -1.10 2.95 -4.77 -2.24 3.85 -1.26 -4.78 116.55 109.19 1smw n ASP 36 Ca 0.02 -1.92 -0.36 0.00 -0.71 0.00 0.00 54.79 51.82 1smw n ASP 36 Cb 0.02 -0.06 -0.00 0.00 -1.35 0.00 0.00 41.12 39.73 1smw n ASP 36 CO 0.00 0.00 0.00 0.86 -1.01 0.00 0.00 177.20 177.05 1smw s TRP 37 N -1.72 2.75 0.22 2.11 -0.00 -0.46 -5.02 118.94 116.82 1smw s TRP 37 Ca 0.28 1.54 0.06 0.00 -0.00 0.00 0.00 56.10 57.98 1smw s TRP 37 Cb 0.19 -3.32 -0.05 0.00 -0.00 0.00 0.00 33.47 30.29 1smw s TRP 37 CO 0.28 -1.54 -0.09 0.14 -0.00 0.00 0.00 176.95 175.74 1smw s VAL 38 N -1.69 1.49 0.12 5.86 -7.23 -1.26 -3.79 120.40 113.90 1smw s VAL 38 Ca 0.69 -2.13 -0.33 0.00 -1.81 0.00 0.00 61.98 58.40 1smw s VAL 38 Cb -0.25 -2.15 -0.13 0.00 0.56 0.00 0.00 36.38 34.41 1smw s VAL 38 CO 0.30 -0.51 1.69 0.00 -0.31 0.00 0.00 175.10 176.27 1smw h PRO 40 N 7.03 0.00 0.09 0.00 0.13 -1.96 0.71 132.00 138.00 1smw h PRO 40 Ca -0.45 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.31 1smw h PRO 40 Cb 1.24 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.34 1smw h PRO 40 CO 0.92 0.01 -2.11 0.00 -0.23 0.00 0.00 178.00 176.59 1smw n ALA 41 N -2.10 1.02 -0.00 -0.56 0.00 -1.26 -4.72 120.51 112.89 1smw n ALA 41 Ca -0.01 -0.72 0.00 0.00 0.00 0.00 0.00 53.44 52.72 1smw n ALA 41 Cb 0.24 -0.53 0.00 0.00 0.00 0.00 0.00 19.45 19.17 1smw n ALA 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1smw n GLY 43 N 0.79 0.84 3.83 0.00 0.00 0.24 -4.97 105.19 105.91 1smw n GLY 43 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 1smw n GLY 43 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1smw s VAL 44 N -3.30 2.88 0.82 1.61 -7.23 -1.26 -4.47 120.40 109.45 1smw s VAL 44 Ca 0.00 0.29 -0.11 0.00 -1.81 0.00 0.00 61.98 60.34 1smw s VAL 44 Cb 0.00 -3.11 0.08 0.00 0.56 0.00 0.00 36.38 33.92 1smw s VAL 44 CO 0.00 -0.37 1.09 -0.83 -0.31 0.00 0.00 175.10 174.68 1smw s GLY 45 N -4.08 1.63 0.58 2.32 0.00 -1.26 -1.11 107.32 105.39 1smw s GLY 45 Ca 0.61 -0.12 0.28 0.00 0.00 0.00 0.00 44.72 45.49 1smw s GLY 45 CO 0.53 0.32 2.16 0.50 0.00 0.00 0.00 173.10 176.61 1smw h LYS 46 N -1.22 0.00 0.00 2.90 1.57 -1.87 -0.77 116.57 117.19 1smw h LYS 46 Ca -0.47 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 1smw h LYS 46 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 1smw h LYS 46 CO 0.57 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 179.05 1smw n ASP 47 N -3.90 0.00 -0.95 0.86 3.85 -1.26 -1.46 116.55 113.68 1smw n ASP 47 Ca -0.00 0.17 0.12 0.00 -0.71 0.00 0.00 54.79 54.36 1smw n ASP 47 Cb 0.21 -0.31 0.20 0.00 -1.35 0.00 0.00 41.12 39.88 1smw n ASP 47 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1smw n GLN 48 N -1.31 2.29 -3.26 0.11 1.13 -0.29 -4.94 117.38 111.11 1smw n GLN 48 Ca 0.05 -1.90 -0.27 0.00 -1.94 0.00 0.00 57.00 52.93 1smw n GLN 48 Cb 0.09 -1.48 -0.02 0.00 0.11 0.00 0.00 30.24 28.94 1smw n GLN 48 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 1smw s PHE 49 N -1.81 3.49 -0.00 1.08 0.40 -0.53 -0.74 117.98 119.87 1smw s PHE 49 Ca 0.33 0.59 -0.04 0.00 -0.60 0.00 0.00 56.93 57.22 1smw s PHE 49 Cb 0.21 -2.08 -0.00 0.00 0.51 0.00 0.00 43.02 41.66 1smw s PHE 49 CO 0.31 0.10 0.07 -1.83 0.70 0.00 0.00 175.22 174.57 1smw s GLU 50 N -3.90 0.30 0.30 0.44 -1.05 -0.40 -4.90 118.70 109.48 1smw s GLU 50 Ca 0.43 -0.29 -0.29 0.00 -0.15 0.00 0.00 54.97 54.67 1smw s GLU 50 Cb -0.10 0.12 -0.11 0.00 -0.44 0.00 0.00 34.13 33.60 1smw s GLU 50 CO 0.33 -0.06 1.47 -2.00 0.95 0.00 0.00 175.26 175.95 1smw s GLU 51 N -0.92 4.21 -0.39 -4.83 2.12 -1.26 -0.83 118.70 116.80 1smw s GLU 51 Ca -0.10 2.41 -0.18 0.00 0.36 0.00 0.00 54.97 57.45 1smw s GLU 51 Cb -0.06 -3.06 0.01 0.00 0.26 0.00 0.00 34.13 31.28 1smw s GLU 51 CO 0.00 -0.46 0.52 0.08 -0.54 0.00 0.00 175.26 174.86 1smw s VAL 52 N -0.38 4.99 -0.09 3.70 1.01 0.09 -4.85 120.40 124.88 1smw s VAL 52 Ca 0.58 0.07 -0.27 0.00 0.00 0.00 0.00 61.98 62.36 1smw s VAL 52 Cb -0.44 -4.04 -0.02 0.00 0.00 0.00 0.00 36.38 31.88 1smw s VAL 52 CO 0.49 -0.37 0.88 -1.61 0.00 0.00 0.00 175.10 174.50 1smw s GLU 53 N 2.42 4.43 0.00 2.72 0.41 -1.26 -4.46 118.70 122.95 1smw s GLU 53 Ca 0.18 1.18 0.20 0.00 -0.41 0.00 0.00 54.97 56.11 1smw s GLU 53 Cb -0.16 -3.51 0.16 0.00 -1.78 0.00 0.00 34.13 28.84 1smw s GLU 53 CO 0.15 -0.16 1.13 0.39 -0.49 0.00 0.00 175.26 176.28