#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d5b n LYS 3 N 0.00 1.34 -0.36 0.00 4.01 -1.26 -4.96 118.16 116.94 3d5b n LYS 3 Ca 0.00 0.00 0.05 0.00 -0.51 0.00 0.00 58.31 57.85 3d5b n LYS 3 Cb 0.00 0.00 0.13 0.00 -0.51 0.00 0.00 35.03 34.65 3d5b n LYS 3 CO 0.00 0.00 0.00 0.72 -1.11 0.00 0.00 177.40 177.01 3d5b n HIS 4 N -0.81 0.31 -1.60 2.13 8.25 -1.26 -3.92 115.22 118.33 3d5b n HIS 4 Ca 0.00 1.21 -0.34 0.00 -0.26 0.00 0.00 57.72 58.33 3d5b n HIS 4 Cb 0.00 -1.05 -0.03 0.00 1.12 0.00 0.00 29.99 30.03 3d5b n HIS 4 CO 0.00 0.00 0.00 -1.25 0.64 0.00 0.00 176.34 175.73 3d5b s PRO 5 N -6.20 2.08 -0.03 -0.41 0.04 -1.26 -4.91 135.00 124.31 3d5b s PRO 5 Ca -0.15 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.13 3d5b s PRO 5 Cb 0.26 -4.60 0.03 0.00 0.04 0.00 0.00 34.50 30.23 3d5b s PRO 5 CO 0.76 -3.37 0.00 0.08 0.04 0.00 0.00 177.00 174.52 3d5b s VAL 6 N 12.24 0.15 0.41 -0.36 1.01 -1.25 -4.48 120.40 128.12 3d5b s VAL 6 Ca 0.94 0.11 -0.27 0.00 0.00 0.00 0.00 61.98 62.76 3d5b s VAL 6 Cb -0.16 -0.25 -0.10 0.00 0.00 0.00 0.00 36.38 35.87 3d5b s VAL 6 CO 0.23 0.14 1.46 -2.84 0.00 0.00 0.00 175.10 174.09 3d5b s PRO 7 N 1.05 3.89 -0.16 2.72 0.02 -1.26 -4.96 135.00 136.30 3d5b s PRO 7 Ca -0.09 2.51 -0.26 0.00 0.02 0.00 0.00 61.00 63.17 3d5b s PRO 7 Cb -0.13 -2.81 -0.24 0.00 0.02 0.00 0.00 34.50 31.34 3d5b s PRO 7 CO -0.02 -0.68 0.60 -0.22 -0.33 0.00 0.00 177.00 176.35 3d5b h LYS 8 N 2.66 0.00 -5.53 5.54 1.63 -2.01 -3.48 116.57 115.38 3d5b h LYS 8 Ca -0.51 0.00 -0.44 0.00 -0.85 0.00 0.00 60.65 58.85 3d5b h LYS 8 Cb 1.25 0.00 -0.19 0.00 -0.60 0.00 0.00 32.23 32.70 3d5b h LYS 8 CO 0.63 0.98 -0.77 0.15 -3.45 0.00 0.00 179.45 176.99 3d5b s LYS 9 N -2.25 1.04 -0.44 1.90 -0.14 -1.26 -5.08 119.74 113.51 3d5b s LYS 9 Ca -0.21 -1.23 -0.27 0.00 -1.36 0.00 0.00 55.97 52.90 3d5b s LYS 9 Cb -0.01 -0.98 -0.04 0.00 -1.68 0.00 0.00 37.83 35.12 3d5b s LYS 9 CO 0.65 0.20 2.09 0.21 -0.76 0.00 0.00 175.35 177.73 3d5b s LYS 10 N -2.55 2.71 -0.39 1.68 2.20 -1.26 -4.86 119.74 117.27 3d5b s LYS 10 Ca 0.09 1.31 -0.41 0.00 -0.36 0.00 0.00 55.97 56.59 3d5b s LYS 10 Cb -0.06 -4.41 -0.16 0.00 -1.51 0.00 0.00 37.83 31.70 3d5b s LYS 10 CO 0.03 -2.60 1.96 0.25 -0.36 0.00 0.00 175.35 174.63 3d5b n THR 11 N 7.61 0.14 -1.53 3.43 -2.24 -1.26 -4.77 114.28 115.66 3d5b n THR 11 Ca 0.28 -0.09 -0.50 0.00 -2.27 0.00 0.00 64.05 61.47 3d5b n THR 11 Cb 0.50 -1.02 -0.04 0.00 -2.10 0.00 0.00 70.33 67.67 3d5b n THR 11 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3d5b n SER 12 N 6.97 0.59 0.32 3.42 3.41 -1.26 -4.68 113.62 122.39 3d5b n SER 12 Ca 0.39 1.15 0.16 0.00 -0.26 0.00 0.00 58.87 60.30 3d5b n SER 12 Cb 0.08 -1.11 0.83 0.00 -0.26 0.00 0.00 64.21 63.75 3d5b n SER 12 CO 0.00 0.00 0.00 0.07 -0.16 0.00 0.00 175.04 174.95 3d5b h LYS 13 N 2.77 0.00 -0.04 4.33 2.10 -2.00 0.62 116.57 124.33 3d5b h LYS 13 Ca -0.41 0.00 -0.14 0.00 -2.00 0.00 0.00 60.65 58.09 3d5b h LYS 13 Cb 1.38 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.72 3d5b h LYS 13 CO 0.66 0.00 -0.52 0.00 -2.00 0.00 0.00 179.45 177.59 3d5b h ALA 14 N 1.44 0.12 -0.45 0.07 0.00 -2.00 -3.20 119.26 115.25 3d5b h ALA 14 Ca 0.00 -0.53 -0.13 0.00 0.00 0.00 0.00 54.91 54.25 3d5b h ALA 14 Cb 0.54 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 3d5b h ALA 14 CO 0.00 0.33 -0.24 -0.09 0.00 0.00 0.00 179.25 179.25 3d5b h ARG 15 N -0.05 0.93 -0.07 0.00 2.43 -1.24 -2.72 114.38 113.66 3d5b h ARG 15 Ca -0.05 -0.40 0.01 0.00 -0.81 0.00 0.00 59.98 58.73 3d5b h ARG 15 Cb 1.20 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.70 3d5b h ARG 15 CO 0.10 1.06 -0.22 -0.09 -1.51 0.00 0.00 179.97 179.31 3d5b h ARG 16 N 0.80 -0.22 -0.68 0.20 2.43 -1.43 0.22 114.38 115.70 3d5b h ARG 16 Ca 0.10 0.01 0.13 0.00 -0.81 0.00 0.00 59.98 59.41 3d5b h ARG 16 Cb 0.80 0.05 -0.09 0.00 -0.42 0.00 0.00 29.97 30.31 3d5b h ARG 16 CO 0.07 -0.15 0.22 -0.44 -1.51 0.00 0.00 179.97 178.16 3d5b h ASP 17 N -0.23 0.15 -0.52 -3.80 3.32 -1.61 0.09 116.42 113.83 3d5b h ASP 17 Ca 0.02 0.11 0.10 0.00 0.02 0.00 0.00 57.03 57.27 3d5b h ASP 17 Cb 0.27 0.12 -0.08 0.00 0.22 0.00 0.00 39.33 39.86 3d5b h ASP 17 CO -0.19 0.06 0.05 0.00 -1.72 0.00 0.00 179.24 177.44 3d5b h ALA 18 N 1.51 0.54 -0.41 3.45 0.00 -1.05 -1.31 119.26 121.98 3d5b h ALA 18 Ca 0.36 0.13 0.08 0.00 0.00 0.00 0.00 54.91 55.49 3d5b h ALA 18 Cb 0.54 0.21 -0.08 0.00 0.00 0.00 0.00 17.79 18.46 3d5b h ALA 18 CO -0.40 -0.35 -0.11 -0.09 0.00 0.00 0.00 179.25 178.30 3d5b h ARG 19 N 0.17 -0.01 -1.01 0.00 2.43 0.14 -0.98 114.38 115.13 3d5b h ARG 19 Ca 0.26 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.43 3d5b h ARG 19 Cb 0.38 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.94 3d5b h ARG 19 CO -0.39 -0.00 0.00 0.54 -1.51 0.00 0.00 179.97 178.61 3d5b n ARG 20 N -5.32 0.68 0.19 0.20 1.74 -0.50 -4.29 116.66 109.37 3d5b n ARG 20 Ca 0.02 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 57.01 3d5b n ARG 20 Cb 0.23 -1.25 -0.05 0.00 -1.02 0.00 0.00 32.46 30.37 3d5b n ARG 20 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3d5b h SER 21 N 0.48 -0.69 0.00 0.55 0.87 -1.12 -2.24 113.55 111.39 3d5b h SER 21 Ca 0.00 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 3d5b h SER 21 Cb 0.52 0.22 0.00 0.00 -0.44 0.00 0.00 62.40 62.70 3d5b h SER 21 CO 0.00 -0.37 0.00 1.41 -0.53 0.00 0.00 176.83 177.34 3d5b n HIS 22 N -3.95 0.00 0.27 2.24 8.25 -1.26 -3.63 115.22 117.15 3d5b n HIS 22 Ca -0.07 0.00 0.15 0.00 -0.26 0.00 0.00 57.72 57.54 3d5b n HIS 22 Cb 0.25 0.00 0.76 0.00 1.12 0.00 0.00 29.99 32.12 3d5b n HIS 22 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 3d5b h HIS 23 N 0.00 0.00 -3.61 4.41 6.17 -1.67 -3.45 115.15 117.00 3d5b h HIS 23 Ca 0.00 0.00 -0.55 0.00 0.71 0.00 0.00 60.37 60.53 3d5b h HIS 23 Cb 0.00 0.00 0.18 0.00 2.52 0.00 0.00 27.41 30.11 3d5b h HIS 23 CO 0.00 0.09 -0.06 0.00 0.71 0.00 0.00 177.93 178.67 3d5b n ALA 24 N -2.20 -0.71 -1.46 5.26 0.00 -1.24 -5.01 120.51 115.15 3d5b n ALA 24 Ca -0.01 -0.23 -0.11 0.00 0.00 0.00 0.00 53.44 53.09 3d5b n ALA 24 Cb 0.25 -2.03 0.10 0.00 0.00 0.00 0.00 19.45 17.78 3d5b n ALA 24 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3d5b n LEU 25 N -1.34 0.00 -3.61 0.00 4.77 -1.26 -5.10 117.00 110.46 3d5b n LEU 25 Ca 0.12 -0.74 -0.18 0.00 -0.03 0.00 0.00 56.01 55.18 3d5b n LEU 25 Cb 0.50 -0.52 -0.15 0.00 -2.33 0.00 0.00 43.42 40.92 3d5b n LEU 25 CO 0.49 -0.99 -0.23 0.42 -1.33 0.00 0.00 177.39 175.75 3d5b s THR 26 N -2.47 -0.27 0.31 -5.08 -4.23 -1.26 -5.14 115.64 97.51 3d5b s THR 26 Ca 0.38 0.17 -0.27 0.00 -1.18 0.00 0.00 61.69 60.79 3d5b s THR 26 Cb -0.01 -0.44 -0.14 0.00 1.34 0.00 0.00 72.50 73.25 3d5b s THR 26 CO 0.27 0.00 0.95 -0.81 -0.54 0.00 0.00 174.62 174.49 3d5b n PRO 27 N 5.32 1.22 -0.41 3.99 -0.04 -1.26 -4.95 135.00 138.87 3d5b n PRO 27 Ca -0.05 0.43 -0.29 0.00 -0.04 0.00 0.00 63.50 63.55 3d5b n PRO 27 Cb 0.50 -1.80 0.28 0.00 -0.04 0.00 0.00 33.50 32.44 3d5b n PRO 27 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 3d5b n PRO 28 N 0.66 -3.14 -4.45 0.54 -0.04 -1.26 -5.02 135.00 122.29 3d5b n PRO 28 Ca 0.10 -0.90 -0.33 0.00 -0.04 0.00 0.00 63.50 62.33 3d5b n PRO 28 Cb 0.33 -2.11 -0.15 0.00 -0.04 0.00 0.00 33.50 31.53 3d5b n PRO 28 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3d5b s ILE 29 N -2.33 2.72 0.05 0.52 -1.09 -1.26 -5.11 121.20 114.70 3d5b s ILE 29 Ca 0.69 -0.75 0.01 0.00 -2.23 0.00 0.00 60.65 58.37 3d5b s ILE 29 Cb -0.23 -2.16 -0.03 0.00 -1.58 0.00 0.00 42.46 38.46 3d5b s ILE 29 CO 0.64 0.51 -0.06 -0.76 -1.23 0.00 0.00 174.94 174.04 3d5b s LEU 30 N 0.89 2.33 0.04 2.97 1.43 -1.26 -4.16 118.68 120.91 3d5b s LEU 30 Ca -0.04 -0.68 -0.02 0.00 -1.03 0.00 0.00 54.13 52.36 3d5b s LEU 30 Cb -0.15 -0.05 -0.02 0.00 0.03 0.00 0.00 46.19 46.00 3d5b s LEU 30 CO -0.01 -0.32 0.01 0.68 0.23 0.00 0.00 176.35 176.94 3d5b s VAL 31 N -2.12 0.16 0.74 -1.59 -7.23 -0.41 -4.95 120.40 104.99 3d5b s VAL 31 Ca -0.05 -1.29 -0.15 0.00 -1.81 0.00 0.00 61.98 58.68 3d5b s VAL 31 Cb -0.05 -0.92 0.04 0.00 0.56 0.00 0.00 36.38 36.01 3d5b s VAL 31 CO -0.02 -0.71 1.23 -2.65 -0.31 0.00 0.00 175.10 172.64 3d5b n PRO 32 N 0.79 0.58 -4.34 4.82 -0.02 -1.26 -1.10 135.00 134.46 3d5b n PRO 32 Ca -0.19 0.27 -0.26 0.00 -2.02 0.00 0.00 63.50 61.30 3d5b n PRO 32 Cb 0.58 -2.47 -0.10 0.00 -0.02 0.00 0.00 33.50 31.50 3d5b n PRO 32 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3d5b h PRO 34 N 2.85 0.59 0.00 0.00 0.13 -1.96 -3.38 132.00 130.24 3d5b h PRO 34 Ca -0.46 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 3d5b h PRO 34 Cb 1.21 -0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.21 3d5b h PRO 34 CO 0.53 0.39 0.00 0.39 -0.23 0.00 0.00 178.00 179.08 3d5b n GLU 35 N -4.49 0.00 0.00 0.86 4.71 -1.26 -5.00 120.64 115.46 3d5b n GLU 35 Ca 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.27 3d5b n GLU 35 Cb 0.33 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.76 3d5b n GLU 35 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3d5b n LYS 37 N -0.97 0.52 -1.44 0.00 4.81 -1.26 -4.02 118.16 115.81 3d5b n LYS 37 Ca 0.00 -0.35 -0.39 0.00 -0.87 0.00 0.00 58.31 56.70 3d5b n LYS 37 Cb 0.00 -1.49 0.03 0.00 0.02 0.00 0.00 35.03 33.58 3d5b n LYS 37 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3d5b n ALA 38 N -0.93 -1.43 -3.25 3.14 0.00 -1.26 -4.49 120.51 112.29 3d5b n ALA 38 Ca 0.09 0.02 -0.46 0.00 0.00 0.00 0.00 53.44 53.09 3d5b n ALA 38 Cb 0.36 -1.77 -0.05 0.00 0.00 0.00 0.00 19.45 17.99 3d5b n ALA 38 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 3d5b s MET 39 N -1.84 3.04 0.34 0.00 1.00 -1.26 -2.80 119.30 117.79 3d5b s MET 39 Ca 0.66 -1.63 -0.23 0.00 0.00 0.00 0.00 55.69 54.49 3d5b s MET 39 Cb -0.48 -4.30 -0.10 0.00 0.00 0.00 0.00 34.83 29.94 3d5b s MET 39 CO 0.57 -1.40 0.90 0.15 0.00 0.00 0.00 175.02 175.24 3d5b s LYS 40 N 1.87 4.38 0.38 2.03 1.02 -0.26 -4.62 119.74 124.53 3d5b s LYS 40 Ca 0.07 1.14 -0.28 0.00 0.02 0.00 0.00 55.97 56.92 3d5b s LYS 40 Cb -0.27 -2.58 -0.11 0.00 -0.52 0.00 0.00 37.83 34.36 3d5b s LYS 40 CO 0.03 0.18 1.45 -1.25 -0.92 0.00 0.00 175.35 174.85 3d5b s PRO 41 N -2.49 4.10 0.29 -1.68 0.04 -1.26 -1.29 135.00 132.71 3d5b s PRO 41 Ca 0.53 2.50 -0.29 0.00 0.04 0.00 0.00 61.00 63.79 3d5b s PRO 41 Cb -0.14 -2.95 -0.13 0.00 0.04 0.00 0.00 34.50 31.31 3d5b s PRO 41 CO 0.19 -0.51 1.16 -2.30 0.04 0.00 0.00 177.00 175.58 3d5b n PRO 42 N 0.43 1.68 -3.51 0.56 -0.02 -1.26 -2.91 135.00 129.97 3d5b n PRO 42 Ca 0.01 0.59 -0.22 0.00 -2.02 0.00 0.00 63.50 61.87 3d5b n PRO 42 Cb 0.40 -2.08 0.05 0.00 -0.02 0.00 0.00 33.50 31.86 3d5b n PRO 42 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 3d5b n HIS 43 N 0.55 -2.13 -3.49 6.00 8.25 -1.26 -5.01 115.22 118.12 3d5b n HIS 43 Ca 0.08 0.75 -0.16 0.00 -0.26 0.00 0.00 57.72 58.13 3d5b n HIS 43 Cb 0.33 -4.10 -0.05 0.00 1.12 0.00 0.00 29.99 27.29 3d5b n HIS 43 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 3d5b s THR 44 N -3.48 0.00 0.00 1.59 2.01 -1.15 -5.17 115.64 109.44 3d5b s THR 44 Ca 0.30 -0.01 0.00 0.00 0.31 0.00 0.00 61.69 62.29 3d5b s THR 44 Cb -0.07 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.44 3d5b s THR 44 CO 0.79 -0.00 0.00 0.52 -0.69 0.00 0.00 174.62 175.24 3d5b n VAL 45 N 0.52 0.00 -3.64 3.82 0.31 -1.26 -4.81 118.33 113.26 3d5b n VAL 45 Ca -0.18 0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.09 3d5b n VAL 45 Cb 0.59 -1.66 -0.07 0.00 -0.91 0.00 0.00 33.84 31.80 3d5b n VAL 45 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3d5b s PRO 47 N 0.23 3.15 -1.57 0.00 0.04 -1.26 -2.14 135.00 133.45 3d5b s PRO 47 Ca 0.04 2.17 -0.03 0.00 0.04 0.00 0.00 61.00 63.22 3d5b s PRO 47 Cb -0.05 -2.23 0.01 0.00 0.04 0.00 0.00 34.50 32.27 3d5b s PRO 47 CO -0.11 -1.16 0.35 -1.91 0.04 0.00 0.00 177.00 174.21 3d5b n GLU 48 N -1.06 -3.52 0.13 4.56 4.07 -1.26 -4.73 120.64 118.84 3d5b n GLU 48 Ca 0.11 0.88 0.00 0.00 -0.06 0.00 0.00 57.16 58.09 3d5b n GLU 48 Cb 0.46 -5.65 0.00 0.00 -0.06 0.00 0.00 31.44 26.19 3d5b n GLU 48 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3d5b n GLY 50 N 0.53 -1.63 0.00 0.00 0.00 -0.91 -4.84 105.19 98.33 3d5b n GLY 50 Ca 0.00 -1.86 0.00 0.00 0.00 0.00 0.00 46.02 44.16 3d5b n GLY 50 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 3d5b n TYR 51 N 0.00 -0.03 -3.75 1.61 9.36 -1.26 -4.18 117.16 118.90 3d5b n TYR 51 Ca 0.00 0.00 -0.13 0.00 3.32 0.00 0.00 57.90 61.09 3d5b n TYR 51 Cb 0.00 0.00 -0.10 0.00 -0.63 0.00 0.00 39.34 38.61 3d5b n TYR 51 CO 0.00 0.00 0.00 1.52 0.22 0.00 0.00 176.86 178.60 3d5b s TYR 52 N -2.75 -0.31 0.00 2.98 -0.85 -1.26 -5.14 117.35 110.02 3d5b s TYR 52 Ca 0.00 0.69 0.00 0.00 -0.52 0.00 0.00 57.07 57.24 3d5b s TYR 52 Cb 0.00 0.12 0.00 0.00 0.38 0.00 0.00 41.96 42.46 3d5b s TYR 52 CO 0.00 -0.27 0.00 0.00 -1.52 0.00 0.00 175.55 173.76