#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smm s LYS 2 N 0.00 3.63 0.48 0.03 -0.14 -1.26 -4.88 119.74 117.60 1smm s LYS 2 Ca 0.00 0.09 -0.09 0.00 -1.36 0.00 0.00 55.97 54.61 1smm s LYS 2 Cb 0.00 -2.56 -0.05 0.00 -1.68 0.00 0.00 37.83 33.54 1smm s LYS 2 CO 0.00 0.10 0.84 0.15 -0.76 0.00 0.00 175.35 175.67 1smm s LYS 3 N -3.87 3.67 0.02 1.68 1.02 -1.26 -4.52 119.74 116.48 1smm s LYS 3 Ca 0.45 0.45 0.04 0.00 0.02 0.00 0.00 55.97 56.93 1smm s LYS 3 Cb -0.10 -2.31 -0.02 0.00 -0.52 0.00 0.00 37.83 34.88 1smm s LYS 3 CO 0.33 -0.21 -0.11 0.71 -0.92 0.00 0.00 175.35 175.15 1smm s TYR 4 N -2.67 0.99 0.08 3.18 1.51 -0.74 -0.76 117.35 118.93 1smm s TYR 4 Ca 0.51 -0.28 0.09 0.00 -1.01 0.00 0.00 57.07 56.38 1smm s TYR 4 Cb -0.10 -0.61 -0.03 0.00 -0.11 0.00 0.00 41.96 41.11 1smm s TYR 4 CO 0.40 -0.00 -0.24 -0.08 -1.11 0.00 0.00 175.55 174.52 1smm s THR 5 N -0.62 1.98 -0.25 -0.71 -1.32 -0.08 0.19 115.64 114.83 1smm s THR 5 Ca 0.01 -1.49 -0.29 0.00 -1.21 0.00 0.00 61.69 58.71 1smm s THR 5 Cb -0.06 -1.74 0.01 0.00 -1.51 0.00 0.00 72.50 69.20 1smm s THR 5 CO 0.00 0.15 1.05 0.00 -2.21 0.00 0.00 174.62 173.62 1smm n THR 7 N 5.45 0.10 -0.07 0.00 -2.24 -0.08 -0.87 114.28 116.57 1smm n THR 7 Ca 0.12 0.02 -0.22 0.00 -2.27 0.00 0.00 64.05 61.71 1smm n THR 7 Cb 0.46 -0.61 -0.12 0.00 -2.10 0.00 0.00 70.33 67.96 1smm n THR 7 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 1smm n VAL 8 N -1.15 1.63 0.09 2.28 0.31 -1.26 -4.73 118.33 115.50 1smm n VAL 8 Ca 0.16 -0.46 0.02 0.00 -0.01 0.00 0.00 64.34 64.05 1smm n VAL 8 Cb 0.15 -1.75 -0.03 0.00 -0.91 0.00 0.00 33.84 31.30 1smm n VAL 8 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1smm n GLY 10 N 1.74 0.21 3.68 0.00 0.00 -0.05 -5.04 105.19 105.72 1smm n GLY 10 Ca -0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1smm n GLY 10 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1smm n TYR 11 N -1.85 1.81 -4.73 1.61 9.36 -1.26 -4.58 117.16 117.53 1smm n TYR 11 Ca 0.00 0.48 -0.33 0.00 3.32 0.00 0.00 57.90 61.38 1smm n TYR 11 Cb 0.00 -2.31 -0.16 0.00 -0.63 0.00 0.00 39.34 36.24 1smm n TYR 11 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1smm s ILE 12 N -1.28 2.57 -0.21 2.97 1.01 -1.26 -0.20 121.20 124.80 1smm s ILE 12 Ca 0.66 -0.82 -0.17 0.00 0.00 0.00 0.00 60.65 60.32 1smm s ILE 12 Cb -0.48 -2.06 -0.03 0.00 0.01 0.00 0.00 42.46 39.89 1smm s ILE 12 CO 0.54 0.53 0.47 -0.47 0.00 0.00 0.00 174.94 176.01 1smm s TYR 13 N 0.62 3.35 -0.26 3.97 5.04 0.13 -4.95 117.35 125.25 1smm s TYR 13 Ca -0.09 0.67 -0.03 0.00 -2.44 0.00 0.00 57.07 55.18 1smm s TYR 13 Cb -0.16 -2.62 0.02 0.00 0.35 0.00 0.00 41.96 39.55 1smm s TYR 13 CO 0.03 -0.10 -0.03 1.21 -1.34 0.00 0.00 175.55 175.31 1smm s ASN 14 N 1.20 4.47 0.61 4.32 3.04 -1.26 -1.80 114.94 125.52 1smm s ASN 14 Ca 0.21 -0.83 0.31 0.00 0.04 0.00 0.00 52.86 52.59 1smm s ASN 14 Cb -0.15 -1.71 1.81 0.00 -1.54 0.00 0.00 41.25 39.67 1smm s ASN 14 CO 0.09 -0.14 2.17 1.55 -3.04 0.00 0.00 177.10 177.74 1smm h PRO 15 N 8.05 0.00 0.00 0.43 0.13 -1.81 -0.60 132.00 138.21 1smm h PRO 15 Ca -0.32 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.76 1smm h PRO 15 Cb 1.11 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.24 1smm h PRO 15 CO 0.58 0.00 -0.19 1.49 -0.23 0.00 0.00 178.00 179.65 1smm h GLU 16 N 0.00 0.00 0.00 0.86 4.81 -1.94 0.43 114.58 118.75 1smm h GLU 16 Ca 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1smm h GLU 16 Cb 0.29 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.67 1smm h GLU 16 CO -0.00 0.19 -1.17 -3.47 -0.73 0.00 0.00 179.01 173.84 1smm n ASP 17 N -3.27 1.57 0.00 1.04 2.03 -0.51 -4.18 116.55 113.22 1smm n ASP 17 Ca 0.01 -0.30 0.00 0.00 0.52 0.00 0.00 54.79 55.02 1smm n ASP 17 Cb 0.46 1.34 0.00 0.00 -0.72 0.00 0.00 41.12 42.20 1smm n ASP 17 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1smm n GLY 18 N 1.60 0.95 2.50 0.27 0.00 -0.35 -4.03 105.19 106.14 1smm n GLY 18 Ca -0.00 -0.67 -0.14 0.00 0.00 0.00 0.00 46.02 45.20 1smm n GLY 18 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1smm n ASP 19 N -2.84 -1.36 -0.17 1.61 2.03 0.26 -4.72 116.55 111.36 1smm n ASP 19 Ca 0.00 -3.15 0.14 0.00 0.52 0.00 0.00 54.79 52.30 1smm n ASP 19 Cb 0.00 0.76 0.47 0.00 -0.72 0.00 0.00 41.12 41.64 1smm n ASP 19 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1smm h PRO 20 N 3.70 0.47 0.00 -0.67 0.13 -1.46 -1.72 132.00 132.44 1smm h PRO 20 Ca -0.04 -0.03 -0.00 0.00 -0.87 0.00 0.00 66.00 65.06 1smm h PRO 20 Cb 0.99 -0.11 -0.00 0.00 0.13 0.00 0.00 31.00 32.01 1smm h PRO 20 CO 0.36 0.31 -0.02 -0.44 -0.23 0.00 0.00 178.00 177.97 1smm h ASP 21 N 0.48 0.00 -0.28 1.44 3.32 -1.96 -1.86 116.42 117.56 1smm h ASP 21 Ca 0.36 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 57.34 1smm h ASP 21 Cb 0.74 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.25 1smm h ASP 21 CO -0.12 0.02 -0.03 0.59 -1.72 0.00 0.00 179.24 177.98 1smm n ASN 22 N -3.32 3.16 -0.36 6.45 3.02 -0.72 -4.97 115.26 118.53 1smm n ASN 22 Ca -0.02 -3.34 -0.05 0.00 -0.03 0.00 0.00 54.58 51.14 1smm n ASN 22 Cb 0.14 -0.58 -0.02 0.00 -0.61 0.00 0.00 39.78 38.72 1smm n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1smm n GLY 23 N -0.85 0.74 3.25 7.41 0.00 -0.70 -5.02 105.19 110.02 1smm n GLY 23 Ca 0.26 -0.84 -0.38 0.00 0.00 0.00 0.00 46.02 45.06 1smm n GLY 23 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1smm s VAL 24 N -2.17 3.79 0.48 1.61 1.01 -0.75 -4.96 120.40 119.41 1smm s VAL 24 Ca 0.00 -1.28 -0.20 0.00 0.00 0.00 0.00 61.98 60.51 1smm s VAL 24 Cb 0.00 -3.22 -0.09 0.00 0.00 0.00 0.00 36.38 33.07 1smm s VAL 24 CO 0.00 -0.28 1.00 0.20 0.00 0.00 0.00 175.10 176.01 1smm s ASN 25 N 1.58 6.57 0.40 3.32 -0.87 -1.26 -0.57 114.94 124.10 1smm s ASN 25 Ca -0.00 1.77 -0.26 0.00 -1.57 0.00 0.00 52.86 52.80 1smm s ASN 25 Cb -0.20 -2.54 -0.11 0.00 -0.02 0.00 0.00 41.25 38.38 1smm s ASN 25 CO 0.02 -0.62 1.17 -0.81 -2.57 0.00 0.00 177.10 174.29 1smm n PRO 26 N -1.03 1.72 -0.36 -0.60 -0.04 -1.26 -1.59 135.00 131.86 1smm n PRO 26 Ca 0.08 0.61 0.00 0.00 -0.04 0.00 0.00 63.50 64.15 1smm n PRO 26 Cb 0.53 -2.22 0.00 0.00 -0.04 0.00 0.00 33.50 31.78 1smm n PRO 26 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1smm n GLY 27 N 0.96 0.69 3.69 0.55 0.00 0.15 -4.89 105.19 106.35 1smm n GLY 27 Ca 0.07 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.70 1smm n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1smm s THR 28 N -2.66 5.07 0.52 2.61 2.01 -0.62 -4.99 115.64 117.58 1smm s THR 28 Ca 0.00 1.20 -0.18 0.00 0.31 0.00 0.00 61.69 63.02 1smm s THR 28 Cb 0.00 -3.94 -0.07 0.00 0.01 0.00 0.00 72.50 68.50 1smm s THR 28 CO 0.00 0.21 1.02 1.51 -0.69 0.00 0.00 174.62 176.67 1smm s ASP 29 N 0.93 6.31 0.29 3.53 1.47 -1.26 -4.58 116.67 123.36 1smm s ASP 29 Ca 0.30 1.77 0.04 0.00 1.18 0.00 0.00 52.55 55.84 1smm s ASP 29 Cb -0.16 -2.53 0.68 0.00 -0.34 0.00 0.00 42.92 40.57 1smm s ASP 29 CO 0.12 -0.80 1.76 0.15 0.68 0.00 0.00 175.17 177.08 1smm h PHE 30 N 1.06 0.91 -0.67 2.11 3.57 -1.97 -1.06 116.94 120.90 1smm h PHE 30 Ca -0.48 0.04 0.05 0.00 3.53 0.00 0.00 57.97 61.11 1smm h PHE 30 Cb 1.21 -0.26 -0.04 0.00 2.79 0.00 0.00 35.95 39.64 1smm h PHE 30 CO 0.60 0.17 0.44 -0.22 -2.23 0.00 0.00 178.31 177.07 1smm h LYS 31 N 0.66 0.71 -0.00 1.11 3.64 -1.98 -2.23 116.57 118.48 1smm h LYS 31 Ca 0.55 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.88 1smm h LYS 31 Cb 0.87 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.53 1smm h LYS 31 CO -0.40 0.47 -0.07 -0.25 -2.27 0.00 0.00 179.45 176.93 1smm n ASP 32 N -4.47 0.33 -4.73 4.20 8.00 -0.41 -4.84 116.55 114.63 1smm n ASP 32 Ca 0.09 -0.52 -0.42 0.00 0.71 0.00 0.00 54.79 54.66 1smm n ASP 32 Cb 0.18 -0.12 -0.03 0.00 -0.02 0.00 0.00 41.12 41.14 1smm n ASP 32 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1smm s ILE 33 N -2.45 3.18 0.22 0.53 1.01 -0.84 -4.89 121.20 117.96 1smm s ILE 33 Ca 0.31 0.94 -0.32 0.00 0.00 0.00 0.00 60.65 61.58 1smm s ILE 33 Cb 0.20 -3.60 -0.14 0.00 0.01 0.00 0.00 42.46 38.93 1smm s ILE 33 CO 0.46 0.12 1.32 -0.81 0.00 0.00 0.00 174.94 176.03 1smm n PRO 34 N 2.94 1.75 0.00 2.79 -0.04 -1.26 -4.81 135.00 136.37 1smm n PRO 34 Ca 0.08 0.62 0.01 0.00 -0.04 0.00 0.00 63.50 64.16 1smm n PRO 34 Cb 0.42 -2.22 0.03 0.00 -0.04 0.00 0.00 33.50 31.69 1smm n PRO 34 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1smm n ASP 35 N 2.06 0.00 -0.96 3.54 8.00 -1.26 -1.29 116.55 126.64 1smm n ASP 35 Ca 0.12 0.24 0.12 0.00 0.71 0.00 0.00 54.79 55.98 1smm n ASP 35 Cb 0.29 -0.26 0.13 0.00 -0.02 0.00 0.00 41.12 41.27 1smm n ASP 35 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1smm n ASP 36 N -1.26 2.99 -4.77 -2.24 3.85 -1.26 -4.77 116.55 109.09 1smm n ASP 36 Ca 0.01 -1.98 -0.37 0.00 -0.71 0.00 0.00 54.79 51.74 1smm n ASP 36 Cb 0.01 -0.02 -0.01 0.00 -1.35 0.00 0.00 41.12 39.75 1smm n ASP 36 CO 0.00 0.00 0.00 0.86 -1.01 0.00 0.00 177.20 177.05 1smm s TRP 37 N -1.96 2.85 0.21 2.11 -0.00 -0.41 -5.03 118.94 116.72 1smm s TRP 37 Ca 0.29 1.54 0.08 0.00 -0.00 0.00 0.00 56.10 58.02 1smm s TRP 37 Cb 0.20 -3.34 -0.05 0.00 -0.00 0.00 0.00 33.47 30.28 1smm s TRP 37 CO 0.30 -1.47 -0.14 0.14 -0.00 0.00 0.00 176.95 175.78 1smm s VAL 38 N -1.61 1.77 0.12 5.86 -7.23 -1.26 -3.99 120.40 114.06 1smm s VAL 38 Ca 0.65 -2.22 -0.33 0.00 -1.81 0.00 0.00 61.98 58.28 1smm s VAL 38 Cb -0.27 -2.08 -0.12 0.00 0.56 0.00 0.00 36.38 34.47 1smm s VAL 38 CO 0.32 -0.57 1.71 0.00 -0.31 0.00 0.00 175.10 176.26 1smm h PRO 40 N 7.22 0.00 0.00 0.00 0.13 -1.97 -0.20 132.00 137.19 1smm h PRO 40 Ca -0.46 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.37 1smm h PRO 40 Cb 1.24 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.32 1smm h PRO 40 CO 0.92 0.08 -1.78 0.00 -0.23 0.00 0.00 178.00 176.99 1smm n ALA 41 N -2.22 1.49 -0.21 -0.56 0.00 -1.26 -4.67 120.51 113.08 1smm n ALA 41 Ca -0.02 -0.82 0.00 0.00 0.00 0.00 0.00 53.44 52.60 1smm n ALA 41 Cb 0.22 -0.78 0.00 0.00 0.00 0.00 0.00 19.45 18.89 1smm n ALA 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1smm n GLY 43 N 0.30 0.81 3.88 0.00 0.00 -0.09 -4.98 105.19 105.11 1smm n GLY 43 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 1smm n GLY 43 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1smm s VAL 44 N -3.27 3.47 0.90 1.61 -7.23 -1.26 -4.55 120.40 110.07 1smm s VAL 44 Ca 0.00 0.46 -0.12 0.00 -1.81 0.00 0.00 61.98 60.51 1smm s VAL 44 Cb 0.00 -3.47 0.13 0.00 0.56 0.00 0.00 36.38 33.60 1smm s VAL 44 CO 0.00 -0.62 1.12 -0.83 -0.31 0.00 0.00 175.10 174.46 1smm s GLY 45 N -4.36 1.59 0.58 2.32 0.00 -1.26 -1.17 107.32 105.01 1smm s GLY 45 Ca 0.58 -0.42 0.27 0.00 0.00 0.00 0.00 44.72 45.16 1smm s GLY 45 CO 0.51 0.12 2.21 0.50 0.00 0.00 0.00 173.10 176.45 1smm h LYS 46 N -1.47 0.00 0.00 2.90 1.57 -1.86 -2.00 116.57 115.70 1smm h LYS 46 Ca -0.50 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.28 1smm h LYS 46 Cb 1.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.63 1smm h LYS 46 CO 0.61 0.00 0.00 -0.44 -0.57 0.00 0.00 179.45 179.05 1smm h ASP 47 N 0.00 0.00 -0.19 0.86 3.32 -1.94 -0.50 116.42 117.97 1smm h ASP 47 Ca 0.02 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.07 1smm h ASP 47 Cb 0.09 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.64 1smm h ASP 47 CO -0.00 0.00 0.00 0.00 -1.72 0.00 0.00 179.24 177.52 1smm n GLN 48 N -2.82 2.00 -3.34 3.56 1.13 -0.75 -4.92 117.38 112.24 1smm n GLN 48 Ca -0.03 -1.50 -0.25 0.00 -1.94 0.00 0.00 57.00 53.29 1smm n GLN 48 Cb 0.06 -1.45 -0.01 0.00 0.11 0.00 0.00 30.24 28.95 1smm n GLN 48 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 1smm s PHE 49 N -1.76 3.50 0.00 1.08 0.40 -0.20 -0.91 117.98 120.10 1smm s PHE 49 Ca 0.34 0.41 -0.02 0.00 -0.60 0.00 0.00 56.93 57.07 1smm s PHE 49 Cb 0.20 -1.94 -0.01 0.00 0.51 0.00 0.00 43.02 41.78 1smm s PHE 49 CO 0.29 0.11 0.02 -1.83 0.70 0.00 0.00 175.22 174.52 1smm s GLU 50 N -4.22 0.23 0.28 0.44 -1.05 -0.26 -4.90 118.70 109.21 1smm s GLU 50 Ca 0.41 -0.30 -0.29 0.00 -0.15 0.00 0.00 54.97 54.63 1smm s GLU 50 Cb -0.10 0.09 -0.10 0.00 -0.44 0.00 0.00 34.13 33.58 1smm s GLU 50 CO 0.36 -0.04 1.40 -2.00 0.95 0.00 0.00 175.26 175.92 1smm s GLU 51 N -0.83 4.29 -0.41 -4.83 2.12 -1.26 -0.90 118.70 116.88 1smm s GLU 51 Ca -0.09 2.28 -0.23 0.00 0.36 0.00 0.00 54.97 57.29 1smm s GLU 51 Cb -0.06 -3.09 0.02 0.00 0.26 0.00 0.00 34.13 31.26 1smm s GLU 51 CO -0.00 -0.35 0.77 0.08 -0.54 0.00 0.00 175.26 175.21 1smm s VAL 52 N -0.40 4.71 -0.01 3.70 1.01 0.06 -4.86 120.40 124.60 1smm s VAL 52 Ca 0.56 0.60 -0.20 0.00 0.00 0.00 0.00 61.98 62.93 1smm s VAL 52 Cb -0.41 -4.26 -0.05 0.00 0.00 0.00 0.00 36.38 31.66 1smm s VAL 52 CO 0.47 -0.58 0.59 -1.61 0.00 0.00 0.00 175.10 173.98 1smm s GLU 53 N 3.16 4.31 0.00 2.72 0.41 -1.26 -4.51 118.70 123.53 1smm s GLU 53 Ca 0.30 0.73 0.09 0.00 -0.41 0.00 0.00 54.97 55.67 1smm s GLU 53 Cb -0.13 -3.34 0.07 0.00 -1.78 0.00 0.00 34.13 28.95 1smm s GLU 53 CO 0.20 0.36 0.77 0.39 -0.49 0.00 0.00 175.26 176.49