#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pvx s LYS 2 N 0.00 3.11 0.10 0.03 -0.14 -1.26 -4.87 119.74 116.71 2pvx s LYS 2 Ca 0.00 -0.98 0.10 0.00 -1.36 0.00 0.00 55.97 53.73 2pvx s LYS 2 Cb 0.00 -2.71 -0.04 0.00 -1.68 0.00 0.00 37.83 33.41 2pvx s LYS 2 CO 0.00 0.32 -0.25 0.15 -0.76 0.00 0.00 175.35 174.81 2pvx s LYS 3 N -3.96 1.39 -0.02 1.68 1.02 -1.26 -1.14 119.74 117.45 2pvx s LYS 3 Ca 0.36 -1.23 0.02 0.00 0.02 0.00 0.00 55.97 55.15 2pvx s LYS 3 Cb -0.08 -1.74 -0.00 0.00 -0.52 0.00 0.00 37.83 35.48 2pvx s LYS 3 CO 0.27 0.42 -0.08 -1.58 -0.92 0.00 0.00 175.35 173.46 2pvx s TRP 4 N -1.03 0.83 -0.12 3.18 0.52 -0.09 -0.63 118.94 121.60 2pvx s TRP 4 Ca 0.11 -0.18 -0.04 0.00 0.02 0.00 0.00 56.10 56.01 2pvx s TRP 4 Cb -0.10 -0.57 -0.03 0.00 -1.15 0.00 0.00 33.47 31.61 2pvx s TRP 4 CO 0.05 -0.06 0.01 0.54 0.02 0.00 0.00 176.95 177.51 2pvx s VAL 5 N 0.02 4.36 -0.19 4.03 0.11 0.18 -0.46 120.40 128.45 2pvx s VAL 5 Ca -0.00 -0.21 -0.29 0.00 -2.93 0.00 0.00 61.98 58.55 2pvx s VAL 5 Cb -0.06 -2.88 -0.03 0.00 -1.53 0.00 0.00 36.38 31.88 2pvx s VAL 5 CO -0.00 0.55 1.59 0.00 -3.33 0.00 0.00 175.10 173.91 2pvx n THR 7 N 6.18 0.11 -0.10 0.00 -2.24 -0.37 -0.55 114.28 117.31 2pvx n THR 7 Ca 0.18 0.03 -0.20 0.00 -2.27 0.00 0.00 64.05 61.79 2pvx n THR 7 Cb 0.45 -0.60 -0.09 0.00 -2.10 0.00 0.00 70.33 67.99 2pvx n THR 7 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 2pvx n VAL 8 N -1.19 1.51 0.14 2.28 0.31 -1.26 -4.78 118.33 115.34 2pvx n VAL 8 Ca 0.15 -0.04 0.02 0.00 -0.01 0.00 0.00 64.34 64.46 2pvx n VAL 8 Cb 0.17 -2.08 -0.01 0.00 -0.91 0.00 0.00 33.84 31.01 2pvx n VAL 8 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2pvx n GLY 10 N 0.77 1.01 3.67 0.00 0.00 0.29 -5.02 105.19 105.92 2pvx n GLY 10 Ca 0.01 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.59 2pvx n GLY 10 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2pvx n TYR 11 N -2.00 2.13 -3.50 1.61 4.19 -1.26 -4.56 117.16 113.77 2pvx n TYR 11 Ca 0.00 0.50 -0.40 0.00 3.31 0.00 0.00 57.90 61.30 2pvx n TYR 11 Cb 0.00 -2.43 -0.10 0.00 0.49 0.00 0.00 39.34 37.30 2pvx n TYR 11 CO 0.00 0.00 0.00 0.42 0.91 0.00 0.00 176.86 178.19 2pvx s ILE 12 N -0.50 5.26 -0.36 2.97 -1.09 -1.26 -0.47 121.20 125.75 2pvx s ILE 12 Ca 0.63 -0.12 -0.28 0.00 -2.23 0.00 0.00 60.65 58.65 2pvx s ILE 12 Cb -0.63 -3.73 0.02 0.00 -1.58 0.00 0.00 42.46 36.54 2pvx s ILE 12 CO 0.55 -0.01 1.03 -0.47 -1.23 0.00 0.00 174.94 174.81 2pvx s TYR 13 N 1.80 3.08 -0.35 3.97 5.04 0.40 -4.93 117.35 126.36 2pvx s TYR 13 Ca 0.08 0.98 -0.10 0.00 -2.44 0.00 0.00 57.07 55.59 2pvx s TYR 13 Cb -0.17 -3.78 0.01 0.00 0.35 0.00 0.00 41.96 38.37 2pvx s TYR 13 CO 0.11 -0.86 0.18 0.34 -1.34 0.00 0.00 175.55 173.98 2pvx s ASP 14 N 1.85 5.65 0.40 4.32 -1.08 -1.26 -0.91 116.67 125.63 2pvx s ASP 14 Ca 0.43 -0.80 0.12 0.00 -0.52 0.00 0.00 52.55 51.79 2pvx s ASP 14 Cb -0.11 -2.01 0.95 0.00 -1.46 0.00 0.00 42.92 40.28 2pvx s ASP 14 CO 0.19 -0.30 1.93 -0.33 0.52 0.00 0.00 175.17 177.17 2pvx h GLU 15 N 8.40 0.51 -0.08 4.34 5.08 -1.38 0.85 114.58 132.29 2pvx h GLU 15 Ca -0.28 -0.03 -0.04 0.00 -1.00 0.00 0.00 59.36 58.00 2pvx h GLU 15 Cb 1.12 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.25 2pvx h GLU 15 CO 0.64 0.34 -0.14 -0.44 -1.00 0.00 0.00 179.01 178.41 2pvx h ASP 16 N 0.53 0.12 0.67 1.42 3.32 -1.88 0.22 116.42 120.81 2pvx h ASP 16 Ca 0.36 -0.02 -0.25 0.00 0.02 0.00 0.00 57.03 57.14 2pvx h ASP 16 Cb 0.67 -0.03 -0.04 0.00 0.22 0.00 0.00 39.33 40.15 2pvx h ASP 16 CO -0.13 0.28 -1.47 0.00 -1.72 0.00 0.00 179.24 176.20 2pvx h ALA 17 N 1.74 0.66 -0.95 3.45 0.00 -1.29 -3.28 119.26 119.58 2pvx h ALA 17 Ca 0.03 -1.24 0.00 0.00 0.00 0.00 0.00 54.91 53.70 2pvx h ALA 17 Cb 0.33 0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.42 2pvx h ALA 17 CO 0.02 1.40 0.00 0.41 0.00 0.00 0.00 179.25 181.09 2pvx n GLY 18 N 1.48 1.64 2.66 0.00 0.00 -0.09 -3.73 105.19 107.15 2pvx n GLY 18 Ca -0.11 -0.52 -0.10 0.00 0.00 0.00 0.00 46.02 45.28 2pvx n GLY 18 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2pvx n ASP 19 N -1.79 -2.25 0.22 1.61 4.64 -0.18 -4.68 116.55 114.11 2pvx n ASP 19 Ca 0.00 -3.38 0.05 0.00 -1.38 0.00 0.00 54.79 50.08 2pvx n ASP 19 Cb 0.00 1.53 0.48 0.00 -1.04 0.00 0.00 41.12 42.09 2pvx n ASP 19 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 2pvx h PRO 20 N 3.60 0.00 0.00 -0.67 0.13 -1.47 -0.80 132.00 132.79 2pvx h PRO 20 Ca -0.10 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.03 2pvx h PRO 20 Cb 1.04 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.17 2pvx h PRO 20 CO 0.28 0.24 -0.02 -0.44 -0.23 0.00 0.00 178.00 177.83 2pvx h ASP 21 N 0.00 0.00 -0.25 1.44 3.32 -1.96 -1.62 116.42 117.36 2pvx h ASP 21 Ca -0.00 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.99 2pvx h ASP 21 Cb 0.44 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.95 2pvx h ASP 21 CO 0.03 0.02 -0.04 0.59 -1.72 0.00 0.00 179.24 178.12 2pvx n ASN 22 N -3.30 3.12 0.00 6.45 3.02 -0.42 -4.96 115.26 119.17 2pvx n ASN 22 Ca -0.02 -3.31 0.00 0.00 -0.03 0.00 0.00 54.58 51.22 2pvx n ASN 22 Cb 0.13 -0.56 0.00 0.00 -0.61 0.00 0.00 39.78 38.75 2pvx n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2pvx n GLY 23 N -0.88 0.72 3.25 7.41 0.00 -0.61 -5.03 105.19 110.05 2pvx n GLY 23 Ca 0.25 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.90 2pvx n GLY 23 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2pvx s ILE 24 N -2.06 3.44 0.60 -0.61 -1.09 -0.50 -4.95 121.20 116.04 2pvx s ILE 24 Ca 0.00 -1.10 -0.19 0.00 -2.23 0.00 0.00 60.65 57.13 2pvx s ILE 24 Cb 0.00 -2.89 -0.03 0.00 -1.58 0.00 0.00 42.46 37.96 2pvx s ILE 24 CO 0.00 -0.05 1.22 -0.55 -1.23 0.00 0.00 174.94 174.33 2pvx s SER 25 N 1.37 5.08 0.37 3.58 0.15 -1.26 -1.01 113.70 121.98 2pvx s SER 25 Ca -0.02 2.42 -0.25 0.00 0.70 0.00 0.00 55.95 58.80 2pvx s SER 25 Cb -0.19 -2.60 -0.12 0.00 -1.71 0.00 0.00 66.02 61.40 2pvx s SER 25 CO 0.00 -1.67 0.87 -2.65 1.20 0.00 0.00 173.24 170.99 2pvx n PRO 26 N -1.67 1.08 -0.63 5.44 -0.02 -1.24 -2.53 135.00 135.43 2pvx n PRO 26 Ca 0.14 0.39 0.00 0.00 -2.02 0.00 0.00 63.50 62.00 2pvx n PRO 26 Cb 0.49 -1.79 0.00 0.00 -0.02 0.00 0.00 33.50 32.18 2pvx n PRO 26 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2pvx n GLY 27 N 1.39 0.73 3.65 -1.23 0.00 0.78 -4.85 105.19 105.66 2pvx n GLY 27 Ca 0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 2pvx n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2pvx s THR 28 N -2.43 4.56 0.53 2.61 2.01 -1.05 -4.93 115.64 116.94 2pvx s THR 28 Ca 0.00 1.84 -0.22 0.00 0.31 0.00 0.00 61.69 63.62 2pvx s THR 28 Cb 0.00 -4.35 -0.05 0.00 0.01 0.00 0.00 72.50 68.11 2pvx s THR 28 CO 0.00 -0.34 1.35 -0.54 -0.69 0.00 0.00 174.62 174.40 2pvx s LYS 29 N 3.47 3.23 0.26 4.92 1.02 -1.26 -4.60 119.74 126.78 2pvx s LYS 29 Ca 0.45 2.22 -0.01 0.00 0.02 0.00 0.00 55.97 58.65 2pvx s LYS 29 Cb -0.14 -2.30 0.50 0.00 -0.52 0.00 0.00 37.83 35.37 2pvx s LYS 29 CO 0.12 -1.12 1.79 0.35 -0.92 0.00 0.00 175.35 175.57 2pvx h PHE 30 N 1.57 0.87 -0.08 3.18 3.57 -1.94 0.12 116.94 124.23 2pvx h PHE 30 Ca -0.51 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.05 2pvx h PHE 30 Cb 1.29 -0.26 -0.00 0.00 2.79 0.00 0.00 35.95 39.77 2pvx h PHE 30 CO 0.47 0.28 0.08 1.49 -2.23 0.00 0.00 178.31 178.40 2pvx h GLU 31 N 0.74 0.00 -0.16 1.11 4.81 -2.02 -1.32 114.58 117.74 2pvx h GLU 31 Ca 0.45 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.68 2pvx h GLU 31 Cb 0.54 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.92 2pvx h GLU 31 CO -0.31 0.00 0.00 0.39 -0.73 0.00 0.00 179.01 178.36 2pvx n GLU 32 N -4.03 2.20 -1.80 1.92 1.02 0.38 -4.91 120.64 115.43 2pvx n GLU 32 Ca -0.01 -1.78 -0.40 0.00 -0.02 0.00 0.00 57.16 54.95 2pvx n GLU 32 Cb 0.18 -1.47 0.01 0.00 -0.02 0.00 0.00 31.44 30.14 2pvx n GLU 32 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2pvx s LEU 33 N -1.77 4.14 0.58 -4.62 1.43 -0.50 -4.93 118.68 113.01 2pvx s LEU 33 Ca 0.34 2.93 -0.19 0.00 -1.03 0.00 0.00 54.13 56.18 2pvx s LEU 33 Cb 0.21 -3.90 -0.06 0.00 0.03 0.00 0.00 46.19 42.47 2pvx s LEU 33 CO 0.31 -1.13 0.89 -2.65 0.23 0.00 0.00 176.35 174.00 2pvx n PRO 34 N -0.10 0.87 0.14 1.29 -0.02 -1.26 -4.83 135.00 131.08 2pvx n PRO 34 Ca 0.05 0.33 0.17 0.00 -2.02 0.00 0.00 63.50 62.03 2pvx n PRO 34 Cb 0.41 -2.08 0.75 0.00 -0.02 0.00 0.00 33.50 32.57 2pvx n PRO 34 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 2pvx h ASP 35 N 0.53 0.00 -0.39 2.55 5.19 -1.96 -0.92 116.42 121.43 2pvx h ASP 35 Ca -0.48 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.93 2pvx h ASP 35 Cb 1.37 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.88 2pvx h ASP 35 CO 0.51 0.00 0.00 -0.90 -3.12 0.00 0.00 179.24 175.73 2pvx n ASP 36 N -4.07 3.86 -4.77 6.45 5.75 -1.26 -4.82 116.55 117.70 2pvx n ASP 36 Ca 0.04 -2.56 -0.40 0.00 -0.01 0.00 0.00 54.79 51.86 2pvx n ASP 36 Cb 0.41 -0.46 0.01 0.00 -1.03 0.00 0.00 41.12 40.05 2pvx n ASP 36 CO 0.00 0.00 0.00 0.86 -0.11 0.00 0.00 177.20 177.95 2pvx s TRP 37 N -2.02 2.60 0.21 2.11 -0.00 -0.35 -5.03 118.94 116.46 2pvx s TRP 37 Ca 0.39 1.32 0.03 0.00 -0.00 0.00 0.00 56.10 57.84 2pvx s TRP 37 Cb 0.27 -3.82 -0.05 0.00 -0.00 0.00 0.00 33.47 29.87 2pvx s TRP 37 CO 0.15 -2.60 -0.01 0.14 -0.00 0.00 0.00 176.95 174.62 2pvx s VAL 38 N -1.22 0.94 0.09 5.86 -7.23 -1.26 -4.10 120.40 113.47 2pvx s VAL 38 Ca 0.59 -2.02 -0.34 0.00 -1.81 0.00 0.00 61.98 58.40 2pvx s VAL 38 Cb -0.42 -2.23 -0.13 0.00 0.56 0.00 0.00 36.38 34.16 2pvx s VAL 38 CO 0.53 -0.41 1.65 0.00 -0.31 0.00 0.00 175.10 176.57 2pvx n PRO 40 N 4.22 0.00 -0.11 0.00 -0.04 -1.26 -1.14 135.00 136.68 2pvx n PRO 40 Ca 0.18 0.21 -0.16 0.00 -0.04 0.00 0.00 63.50 63.70 2pvx n PRO 40 Cb 0.29 -1.51 -0.10 0.00 -0.04 0.00 0.00 33.50 32.14 2pvx n PRO 40 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2pvx n LEU 41 N -1.52 2.85 -0.00 1.53 4.77 -1.26 -4.81 117.00 118.56 2pvx n LEU 41 Ca 0.04 -0.08 0.02 0.00 -0.03 0.00 0.00 56.01 55.96 2pvx n LEU 41 Cb 0.20 -0.74 -0.03 0.00 -2.33 0.00 0.00 43.42 40.52 2pvx n LEU 41 CO 0.16 0.82 -0.07 0.00 -1.33 0.00 0.00 177.39 176.97 2pvx n GLY 43 N 1.23 0.58 3.84 0.00 0.00 -0.29 -4.97 105.19 105.58 2pvx n GLY 43 Ca 0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 2pvx n GLY 43 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2pvx s VAL 44 N -2.37 3.58 0.77 1.61 -7.23 -1.26 -4.49 120.40 111.01 2pvx s VAL 44 Ca 0.00 0.51 -0.06 0.00 -1.81 0.00 0.00 61.98 60.62 2pvx s VAL 44 Cb 0.00 -3.36 0.13 0.00 0.56 0.00 0.00 36.38 33.71 2pvx s VAL 44 CO 0.00 -0.67 1.08 -0.83 -0.31 0.00 0.00 175.10 174.37 2pvx s GLY 45 N -4.05 1.75 0.48 2.32 0.00 -1.26 -0.35 107.32 106.21 2pvx s GLY 45 Ca 0.59 -1.36 0.18 0.00 0.00 0.00 0.00 44.72 44.13 2pvx s GLY 45 CO 0.54 -0.79 2.00 0.50 0.00 0.00 0.00 173.10 175.34 2pvx h LYS 46 N -0.82 0.22 0.00 2.90 1.57 -1.88 -1.68 116.57 116.88 2pvx h LYS 46 Ca -0.41 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.36 2pvx h LYS 46 Cb 1.27 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.53 2pvx h LYS 46 CO 0.45 0.14 0.00 -0.44 -0.57 0.00 0.00 179.45 179.04 2pvx h ASP 47 N 0.22 0.00 -0.28 0.86 3.32 -1.95 -1.83 116.42 116.76 2pvx h ASP 47 Ca 0.25 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.30 2pvx h ASP 47 Cb 0.69 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.24 2pvx h ASP 47 CO -0.05 0.00 0.00 0.00 -1.72 0.00 0.00 179.24 177.47 2pvx n GLN 48 N -2.70 2.03 -3.74 3.56 1.13 -0.63 -4.90 117.38 112.13 2pvx n GLN 48 Ca -0.01 -1.57 -0.35 0.00 -1.94 0.00 0.00 57.00 53.13 2pvx n GLN 48 Cb 0.12 -1.43 -0.05 0.00 0.11 0.00 0.00 30.24 28.99 2pvx n GLN 48 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 2pvx s PHE 49 N -1.63 3.59 -0.06 1.08 0.08 -0.69 -1.24 117.98 119.11 2pvx s PHE 49 Ca 0.34 0.62 0.05 0.00 0.12 0.00 0.00 56.93 58.06 2pvx s PHE 49 Cb 0.19 -2.02 -0.01 0.00 -0.57 0.00 0.00 43.02 40.61 2pvx s PHE 49 CO 0.27 0.62 -0.23 -1.21 -0.10 0.00 0.00 175.22 174.57 2pvx s GLU 50 N -1.65 2.39 0.21 0.44 0.41 -0.11 -4.92 118.70 115.47 2pvx s GLU 50 Ca 0.26 -0.82 -0.30 0.00 -0.41 0.00 0.00 54.97 53.71 2pvx s GLU 50 Cb -0.13 -2.00 -0.09 0.00 -1.78 0.00 0.00 34.13 30.12 2pvx s GLU 50 CO 0.15 0.32 1.29 0.21 -0.49 0.00 0.00 175.26 176.74 2pvx s LYS 51 N -0.04 4.40 0.37 1.61 2.20 -1.26 -0.65 119.74 126.37 2pvx s LYS 51 Ca -0.06 2.05 -0.26 0.00 -0.36 0.00 0.00 55.97 57.34 2pvx s LYS 51 Cb -0.14 -3.19 -0.09 0.00 -1.51 0.00 0.00 37.83 32.91 2pvx s LYS 51 CO 0.04 -0.21 1.17 -0.51 -0.36 0.00 0.00 175.35 175.47 2pvx s LEU 52 N -0.35 4.28 0.00 5.43 1.02 0.19 -4.90 118.68 124.35 2pvx s LEU 52 Ca 0.55 2.36 0.00 0.00 0.02 0.00 0.00 54.13 57.06 2pvx s LEU 52 Cb -0.36 -3.92 0.00 0.00 0.02 0.00 0.00 46.19 41.93 2pvx s LEU 52 CO 0.40 -0.56 0.42 -0.62 0.02 0.00 0.00 176.35 176.01