#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mdf n ALA 2 N 0.00 -1.47 -2.95 3.04 0.00 -1.26 -5.02 120.51 112.85 3mdf n ALA 2 Ca 0.00 0.33 -0.22 0.00 0.00 0.00 0.00 53.44 53.55 3mdf n ALA 2 Cb 0.00 -1.15 -0.02 0.00 0.00 0.00 0.00 19.45 18.28 3mdf n ALA 2 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 3mdf s THR 3 N 1.13 5.17 -0.14 0.00 -1.32 -1.26 -5.01 115.64 114.21 3mdf s THR 3 Ca 0.61 -0.99 0.15 0.00 -1.21 0.00 0.00 61.69 60.25 3mdf s THR 3 Cb -0.87 -3.79 0.32 0.00 -1.51 0.00 0.00 72.50 66.65 3mdf s THR 3 CO 0.45 -0.30 1.16 0.35 -2.21 0.00 0.00 174.62 174.07 3mdf n THR 4 N -1.25 1.71 -2.04 5.08 -2.24 -1.26 -4.78 114.28 109.49 3mdf n THR 4 Ca -0.09 -2.34 -0.43 0.00 -2.27 0.00 0.00 64.05 58.93 3mdf n THR 4 Cb 0.57 -0.09 -0.03 0.00 -2.10 0.00 0.00 70.33 68.68 3mdf n THR 4 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3mdf s LYS 5 N -2.56 3.31 0.00 -0.78 -0.14 -1.26 -4.80 119.74 113.51 3mdf s LYS 5 Ca 0.31 1.30 0.05 0.00 -1.36 0.00 0.00 55.97 56.27 3mdf s LYS 5 Cb 0.30 -4.19 0.01 0.00 -1.68 0.00 0.00 37.83 32.26 3mdf s LYS 5 CO -0.02 -1.89 0.50 0.54 -0.76 0.00 0.00 175.35 173.71 3mdf n ARG 6 N 8.45 1.60 -3.77 1.68 1.74 -1.26 -4.54 116.66 120.55 3mdf n ARG 6 Ca 0.22 -0.53 -0.35 0.00 -0.77 0.00 0.00 57.85 56.42 3mdf n ARG 6 Cb 0.47 -0.97 -0.08 0.00 -1.02 0.00 0.00 32.46 30.86 3mdf n ARG 6 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3mdf s VAL 7 N -0.73 5.31 0.09 1.55 1.01 -1.26 -1.23 120.40 125.14 3mdf s VAL 7 Ca 0.04 0.16 0.06 0.00 0.00 0.00 0.00 61.98 62.24 3mdf s VAL 7 Cb 0.04 -3.42 -0.04 0.00 0.00 0.00 0.00 36.38 32.96 3mdf s VAL 7 CO 0.10 0.44 -0.10 -0.76 0.00 0.00 0.00 175.10 174.78 3mdf s LEU 8 N 0.35 3.04 -0.13 3.92 1.43 0.22 -0.56 118.68 126.96 3mdf s LEU 8 Ca 0.07 -0.35 -0.11 0.00 -1.03 0.00 0.00 54.13 52.71 3mdf s LEU 8 Cb -0.11 -1.82 -0.05 0.00 0.03 0.00 0.00 46.19 44.24 3mdf s LEU 8 CO -0.02 0.20 0.24 -0.47 0.23 0.00 0.00 176.35 176.53 3mdf s TYR 9 N -1.17 3.54 -0.25 0.29 5.04 0.15 -1.65 117.35 123.31 3mdf s TYR 9 Ca 0.20 0.60 -0.01 0.00 -2.44 0.00 0.00 57.07 55.43 3mdf s TYR 9 Cb -0.11 -2.19 0.07 0.00 0.35 0.00 0.00 41.96 40.09 3mdf s TYR 9 CO 0.12 0.46 0.02 0.08 -1.34 0.00 0.00 175.55 174.90 3mdf s VAL 10 N -0.26 1.08 0.41 3.14 1.01 0.01 -2.37 120.40 123.42 3mdf s VAL 10 Ca 0.16 -1.12 0.07 0.00 0.00 0.00 0.00 61.98 61.09 3mdf s VAL 10 Cb -0.13 -1.57 -0.05 0.00 0.00 0.00 0.00 36.38 34.62 3mdf s VAL 10 CO 0.05 -0.31 0.15 -0.83 0.00 0.00 0.00 175.10 174.16 3mdf s GLY 11 N 1.57 2.32 0.00 4.51 0.00 0.28 -1.02 107.32 114.98 3mdf s GLY 11 Ca 0.01 -2.11 0.00 0.00 0.00 0.00 0.00 44.72 42.61 3mdf s GLY 11 CO -0.12 -1.92 0.00 0.61 0.00 0.00 0.00 173.10 171.67 3mdf n GLY 12 N -1.19 0.83 3.70 0.20 0.00 -0.66 -0.86 105.19 107.20 3mdf n GLY 12 Ca -0.02 -0.63 -0.40 0.00 0.00 0.00 0.00 46.02 44.98 3mdf n GLY 12 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3mdf s LEU 13 N -0.30 4.27 0.72 0.99 1.43 -0.61 -4.61 118.68 120.58 3mdf s LEU 13 Ca 0.00 1.09 -0.12 0.00 -1.03 0.00 0.00 54.13 54.08 3mdf s LEU 13 Cb 0.00 -3.03 0.03 0.00 0.03 0.00 0.00 46.19 43.21 3mdf s LEU 13 CO 0.00 -0.16 1.08 0.00 0.23 0.00 0.00 176.35 177.50 3mdf s ALA 14 N 1.12 2.45 0.53 4.21 0.00 -1.26 -4.52 121.76 124.29 3mdf s ALA 14 Ca 0.35 0.26 0.41 0.00 0.00 0.00 0.00 51.96 52.98 3mdf s ALA 14 Cb -0.17 -3.25 2.13 0.00 0.00 0.00 0.00 23.12 21.84 3mdf s ALA 14 CO 0.15 -1.46 2.27 1.05 0.00 0.00 0.00 175.76 177.78 3mdf h GLU 15 N -0.72 0.00 0.00 0.00 4.11 -1.97 -1.36 114.58 114.64 3mdf h GLU 15 Ca -0.44 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.99 3mdf h GLU 15 Cb 1.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.48 3mdf h GLU 15 CO 0.54 0.01 0.00 0.39 0.07 0.00 0.00 179.01 180.01 3mdf n GLU 16 N -3.15 0.19 -3.31 1.06 4.71 -1.26 -4.76 120.64 114.12 3mdf n GLU 16 Ca -0.02 0.02 -0.38 0.00 -0.01 0.00 0.00 57.16 56.76 3mdf n GLU 16 Cb 0.13 -1.50 -0.06 0.00 -1.01 0.00 0.00 31.44 29.00 3mdf n GLU 16 CO 0.00 0.00 0.00 0.08 0.09 0.00 0.00 177.13 177.30 3mdf s VAL 17 N -2.80 5.08 0.07 2.62 1.01 -0.51 -4.97 120.40 120.89 3mdf s VAL 17 Ca 0.20 1.03 0.01 0.00 0.00 0.00 0.00 61.98 63.22 3mdf s VAL 17 Cb 0.19 -3.84 -0.00 0.00 0.00 0.00 0.00 36.38 32.73 3mdf s VAL 17 CO 0.48 0.39 0.04 -0.90 0.00 0.00 0.00 175.10 175.11 3mdf n ASP 18 N 3.13 0.28 -0.18 3.32 5.68 -1.26 -4.89 116.55 122.62 3mdf n ASP 18 Ca -0.08 -1.40 0.04 0.00 -0.50 0.00 0.00 54.79 52.85 3mdf n ASP 18 Cb 0.52 0.26 0.31 0.00 -1.14 0.00 0.00 41.12 41.07 3mdf n ASP 18 CO 0.00 0.00 0.00 -2.24 -1.33 0.00 0.00 177.20 173.63 3mdf h ASP 19 N 0.35 0.74 -0.52 -1.12 2.03 -1.98 -1.62 116.42 114.29 3mdf h ASP 19 Ca -0.05 -0.01 -0.07 0.00 -0.73 0.00 0.00 57.03 56.18 3mdf h ASP 19 Cb 0.22 -0.17 -0.02 0.00 -0.83 0.00 0.00 39.33 38.53 3mdf h ASP 19 CO 0.07 0.50 0.06 0.11 -1.03 0.00 0.00 179.24 178.95 3mdf h LYS 20 N 0.85 0.88 -0.47 4.15 1.79 -1.99 -1.31 116.57 120.48 3mdf h LYS 20 Ca 0.29 -0.25 -0.06 0.00 -2.18 0.00 0.00 60.65 58.45 3mdf h LYS 20 Cb 0.08 -0.09 -0.02 0.00 -1.58 0.00 0.00 32.23 30.62 3mdf h LYS 20 CO -0.08 0.88 0.07 0.28 -1.08 0.00 0.00 179.45 179.51 3mdf h VAL 21 N 0.76 1.25 -0.68 0.50 2.07 -1.80 -2.23 116.25 116.11 3mdf h VAL 21 Ca 0.15 -0.93 -0.07 0.00 0.82 0.00 0.00 66.70 66.68 3mdf h VAL 21 Cb 0.44 0.95 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 3mdf h VAL 21 CO 0.02 0.33 0.16 -0.07 0.02 0.00 0.00 177.57 178.02 3mdf h LEU 22 N 0.64 1.04 -0.12 2.57 3.38 -1.21 -0.81 115.31 120.80 3mdf h LEU 22 Ca 0.14 -0.22 0.01 0.00 0.09 0.00 0.00 57.88 57.90 3mdf h LEU 22 Cb 0.40 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 3mdf h LEU 22 CO 0.01 1.00 0.06 -0.74 0.09 0.00 0.00 178.44 178.85 3mdf h HIS 23 N 1.04 0.10 -0.25 1.13 2.76 -1.09 -0.78 115.15 118.06 3mdf h HIS 23 Ca 0.22 0.01 -0.06 0.00 -2.20 0.00 0.00 60.37 58.33 3mdf h HIS 23 Cb 0.37 -0.03 -0.01 0.00 1.55 0.00 0.00 27.41 29.29 3mdf h HIS 23 CO 0.03 0.06 -0.11 0.00 -1.30 0.00 0.00 177.93 176.61 3mdf h ALA 24 N 1.07 1.35 -0.03 5.26 0.00 -1.19 -1.07 119.26 124.64 3mdf h ALA 24 Ca 0.05 -0.24 -0.17 0.00 0.00 0.00 0.00 54.91 54.55 3mdf h ALA 24 Cb 0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3mdf h ALA 24 CO -0.04 0.44 -0.75 0.00 0.00 0.00 0.00 179.25 178.91 3mdf h ALA 25 N 1.50 0.69 0.00 0.00 0.00 -0.62 -3.36 119.26 117.48 3mdf h ALA 25 Ca 0.08 -0.64 0.00 0.00 0.00 0.00 0.00 54.91 54.34 3mdf h ALA 25 Cb 0.43 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.14 3mdf h ALA 25 CO 0.02 0.84 -1.14 1.19 0.00 0.00 0.00 179.25 180.16 3mdf n PHE 26 N -3.75 0.00 0.30 0.00 3.01 -0.35 -4.51 117.46 112.17 3mdf n PHE 26 Ca -0.03 0.00 0.17 0.00 1.01 0.00 0.00 57.45 58.61 3mdf n PHE 26 Cb 0.72 -0.14 0.92 0.00 -0.01 0.00 0.00 39.48 40.97 3mdf n PHE 26 CO 0.00 0.00 0.00 0.97 1.01 0.00 0.00 176.76 178.74 3mdf h ILE 27 N 0.00 0.27 0.00 4.37 2.10 -1.34 -2.60 117.51 120.31 3mdf h ILE 27 Ca 0.00 -0.26 0.00 0.00 1.08 0.00 0.00 64.86 65.68 3mdf h ILE 27 Cb 0.53 1.20 0.00 0.00 -1.09 0.00 0.00 36.82 37.45 3mdf h ILE 27 CO 0.00 0.04 0.00 -0.65 -1.08 0.00 0.00 178.15 176.46 3mdf h PRO 28 N 0.00 0.00 0.00 2.19 0.11 -1.79 -2.39 132.00 130.12 3mdf h PRO 28 Ca -0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 3mdf h PRO 28 Cb 0.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.30 3mdf h PRO 28 CO 0.01 0.00 -1.11 1.19 -0.21 0.00 0.00 178.00 177.88 3mdf n PHE 29 N -2.77 0.44 0.00 0.65 3.72 -0.98 -5.05 117.46 113.47 3mdf n PHE 29 Ca -0.01 0.13 0.00 0.00 -0.05 0.00 0.00 57.45 57.51 3mdf n PHE 29 Cb 0.11 -0.60 0.00 0.00 -0.94 0.00 0.00 39.48 38.05 3mdf n PHE 29 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3mdf n GLY 30 N 1.30 2.26 3.76 1.37 0.00 -0.90 -4.74 105.19 108.25 3mdf n GLY 30 Ca 0.01 -1.26 -0.38 0.00 0.00 0.00 0.00 46.02 44.39 3mdf n GLY 30 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3mdf s ASP 31 N 0.00 5.96 -0.13 1.61 1.01 -1.26 -4.47 116.67 119.38 3mdf s ASP 31 Ca 0.00 2.51 -0.01 0.00 0.71 0.00 0.00 52.55 55.76 3mdf s ASP 31 Cb 0.00 -2.62 -0.02 0.00 1.01 0.00 0.00 42.92 41.29 3mdf s ASP 31 CO 0.00 -1.08 -0.08 -0.63 0.21 0.00 0.00 175.17 173.59 3mdf s ILE 32 N -1.41 3.50 -0.12 0.77 1.01 -1.26 -1.15 121.20 122.54 3mdf s ILE 32 Ca 0.64 -0.51 0.18 0.00 0.00 0.00 0.00 60.65 60.96 3mdf s ILE 32 Cb -0.34 -2.49 -0.19 0.00 0.01 0.00 0.00 42.46 39.45 3mdf s ILE 32 CO 0.42 0.52 0.61 0.35 0.00 0.00 0.00 174.94 176.84 3mdf n THR 33 N 3.28 1.06 -3.54 2.92 -2.24 -0.21 -4.86 114.28 110.69 3mdf n THR 33 Ca -0.18 -0.70 -0.15 0.00 -2.27 0.00 0.00 64.05 60.75 3mdf n THR 33 Cb 0.53 -0.57 -0.06 0.00 -2.10 0.00 0.00 70.33 68.12 3mdf n THR 33 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3mdf s ASP 34 N -5.53 -0.54 -0.07 3.42 3.68 -1.17 -5.02 116.67 111.43 3mdf s ASP 34 Ca -0.05 0.59 -0.01 0.00 2.13 0.00 0.00 52.55 55.21 3mdf s ASP 34 Cb 0.09 0.45 0.03 0.00 -1.45 0.00 0.00 42.92 42.03 3mdf s ASP 34 CO 0.83 -0.50 -0.00 -0.63 0.13 0.00 0.00 175.17 174.99 3mdf s ILE 35 N -1.16 0.39 -0.11 4.11 1.01 -1.26 -0.94 121.20 123.23 3mdf s ILE 35 Ca -0.07 0.10 0.03 0.00 0.00 0.00 0.00 60.65 60.71 3mdf s ILE 35 Cb -0.00 -0.53 0.00 0.00 0.01 0.00 0.00 42.46 41.94 3mdf s ILE 35 CO 0.07 0.25 -0.23 -1.58 0.00 0.00 0.00 174.94 173.45 3mdf s GLN 36 N 1.83 3.01 -0.30 2.79 0.74 0.03 -4.98 119.66 122.77 3mdf s GLN 36 Ca 0.03 -0.86 -0.00 0.00 0.05 0.00 0.00 55.36 54.57 3mdf s GLN 36 Cb -0.12 -2.33 0.10 0.00 1.10 0.00 0.00 33.01 31.75 3mdf s GLN 36 CO -0.05 0.11 0.08 0.42 -0.55 0.00 0.00 175.29 175.30 3mdf s ILE 37 N 0.52 1.02 0.30 -2.34 1.01 -1.26 -0.37 121.20 120.08 3mdf s ILE 37 Ca -0.15 -1.43 -0.30 0.00 0.00 0.00 0.00 60.65 58.77 3mdf s ILE 37 Cb -0.17 -1.73 -0.12 0.00 0.01 0.00 0.00 42.46 40.44 3mdf s ILE 37 CO 0.05 -0.61 1.50 -2.65 0.00 0.00 0.00 174.94 173.23 3mdf n PRO 38 N 4.79 2.47 -4.20 2.79 -0.02 -1.26 -4.94 135.00 134.64 3mdf n PRO 38 Ca -0.02 0.88 -0.30 0.00 -2.02 0.00 0.00 63.50 62.04 3mdf n PRO 38 Cb 0.42 -2.60 -0.09 0.00 -0.02 0.00 0.00 33.50 31.21 3mdf n PRO 38 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3mdf s LEU 39 N -0.58 3.15 0.19 2.45 1.43 -1.26 -3.42 118.68 120.65 3mdf s LEU 39 Ca 0.63 -0.33 -0.30 0.00 -1.03 0.00 0.00 54.13 53.10 3mdf s LEU 39 Cb -0.54 -1.93 -0.08 0.00 0.03 0.00 0.00 46.19 43.67 3mdf s LEU 39 CO 0.52 0.18 1.14 -0.62 0.23 0.00 0.00 176.35 177.79 3mdf s ASP 40 N -2.25 7.20 0.14 2.29 2.15 0.89 -4.91 116.67 122.18 3mdf s ASP 40 Ca 0.23 2.16 -0.19 0.00 0.43 0.00 0.00 52.55 55.18 3mdf s ASP 40 Cb -0.11 -2.61 -0.00 0.00 -0.30 0.00 0.00 42.92 39.90 3mdf s ASP 40 CO 0.15 -0.27 1.70 0.22 -0.17 0.00 0.00 175.17 176.80 3mdf h TYR 41 N 5.01 -0.14 0.17 -5.34 3.20 -1.98 0.73 116.97 118.63 3mdf h TYR 41 Ca -0.45 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.44 3mdf h TYR 41 Cb 1.21 0.10 0.00 0.00 1.54 0.00 0.00 36.73 39.58 3mdf h TYR 41 CO 0.62 -0.11 -0.08 0.93 -1.64 0.00 0.00 178.16 177.88 3mdf h GLU 42 N -0.01 -0.21 0.00 1.82 4.39 -1.97 -3.37 114.58 115.23 3mdf h GLU 42 Ca 0.11 0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.83 3mdf h GLU 42 Cb 0.18 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 3mdf h GLU 42 CO -0.25 0.20 -0.93 0.25 -1.16 0.00 0.00 179.01 177.13 3mdf n THR 43 N -4.97 0.39 -1.78 1.13 -2.24 -1.25 -4.95 114.28 100.62 3mdf n THR 43 Ca -0.08 -0.38 -0.19 0.00 -2.27 0.00 0.00 64.05 61.13 3mdf n THR 43 Cb 0.26 -0.12 -0.06 0.00 -2.10 0.00 0.00 70.33 68.32 3mdf n THR 43 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 3mdf n GLU 44 N -2.29 -1.36 -4.23 -0.78 2.13 0.25 -4.97 120.64 109.39 3mdf n GLU 44 Ca 0.01 1.09 -0.26 0.00 0.66 0.00 0.00 57.16 58.66 3mdf n GLU 44 Cb 0.49 -5.46 -0.08 0.00 0.27 0.00 0.00 31.44 26.66 3mdf n GLU 44 CO 0.00 0.00 0.00 -1.59 -0.41 0.00 0.00 177.13 175.13 3mdf s LYS 45 N -3.98 2.34 0.91 5.31 -2.85 -1.26 -4.73 119.74 115.48 3mdf s LYS 45 Ca 0.00 -1.17 -0.11 0.00 -1.00 0.00 0.00 55.97 53.69 3mdf s LYS 45 Cb 0.00 -2.30 0.14 0.00 -2.06 0.00 0.00 37.83 33.60 3mdf s LYS 45 CO 0.00 0.44 1.10 -3.38 0.10 0.00 0.00 175.35 173.61 3mdf s HIS 46 N -1.80 2.09 -0.54 1.78 -3.43 -1.26 -0.08 115.29 112.05 3mdf s HIS 46 Ca 0.27 1.44 0.16 0.00 -0.80 0.00 0.00 55.06 56.13 3mdf s HIS 46 Cb -0.09 -3.17 0.80 0.00 -1.43 0.00 0.00 32.58 28.69 3mdf s HIS 46 CO 0.18 -2.54 1.72 0.54 -2.00 0.00 0.00 174.74 172.64 3mdf n ARG 47 N -4.01 4.56 -0.12 -0.38 1.74 -1.22 -4.74 116.66 112.48 3mdf n ARG 47 Ca 0.08 -3.09 0.00 0.00 -0.77 0.00 0.00 57.85 54.07 3mdf n ARG 47 Cb 0.54 -2.16 0.00 0.00 -1.02 0.00 0.00 32.46 29.82 3mdf n ARG 47 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3mdf n GLY 48 N 0.81 0.61 3.39 -0.13 0.00 -1.26 -5.01 105.19 103.59 3mdf n GLY 48 Ca 0.27 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.20 3mdf n GLY 48 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3mdf s PHE 49 N -2.21 0.55 0.27 1.61 -0.12 -1.26 -1.57 117.98 115.25 3mdf s PHE 49 Ca 0.00 -0.89 -0.19 0.00 -0.05 0.00 0.00 56.93 55.80 3mdf s PHE 49 Cb 0.00 -0.09 0.02 0.00 -0.63 0.00 0.00 43.02 42.32 3mdf s PHE 49 CO 0.00 -0.79 0.66 0.00 -0.05 0.00 0.00 175.22 175.05 3mdf s ALA 50 N -4.02 -1.01 -0.15 1.99 0.00 -0.19 -4.40 121.76 113.99 3mdf s ALA 50 Ca 0.23 -0.42 0.01 0.00 0.00 0.00 0.00 51.96 51.79 3mdf s ALA 50 Cb 0.03 0.90 0.02 0.00 0.00 0.00 0.00 23.12 24.06 3mdf s ALA 50 CO 0.05 -0.99 -0.18 -0.06 0.00 0.00 0.00 175.76 174.58 3mdf s PHE 51 N -3.94 2.45 -0.19 0.00 0.08 0.50 -0.81 117.98 116.07 3mdf s PHE 51 Ca 0.13 -1.33 -0.03 0.00 0.12 0.00 0.00 56.93 55.83 3mdf s PHE 51 Cb -0.05 -1.72 -0.01 0.00 -0.57 0.00 0.00 43.02 40.67 3mdf s PHE 51 CO 0.07 -0.66 -0.06 0.08 -0.10 0.00 0.00 175.22 174.55 3mdf s VAL 52 N 1.15 3.36 -0.23 -0.44 1.01 -0.66 -0.79 120.40 123.81 3mdf s VAL 52 Ca -0.00 -0.51 -0.06 0.00 0.00 0.00 0.00 61.98 61.40 3mdf s VAL 52 Cb -0.14 -2.50 -0.02 0.00 0.00 0.00 0.00 36.38 33.72 3mdf s VAL 52 CO -0.07 0.46 0.02 -0.70 0.00 0.00 0.00 175.10 174.81 3mdf s GLU 53 N 1.08 3.58 0.33 2.72 2.12 -0.12 -0.61 118.70 127.81 3mdf s GLU 53 Ca 0.01 -0.52 -0.03 0.00 0.36 0.00 0.00 54.97 54.79 3mdf s GLU 53 Cb -0.15 -3.18 -0.04 0.00 0.26 0.00 0.00 34.13 31.03 3mdf s GLU 53 CO -0.01 -0.12 0.57 -0.06 -0.54 0.00 0.00 175.26 175.10 3mdf s PHE 54 N 1.38 3.50 0.10 5.30 0.40 -0.36 -1.04 117.98 127.25 3mdf s PHE 54 Ca 0.05 0.53 -0.18 0.00 -0.60 0.00 0.00 56.93 56.73 3mdf s PHE 54 Cb -0.15 -2.03 -0.06 0.00 0.51 0.00 0.00 43.02 41.29 3mdf s PHE 54 CO 0.01 0.11 1.61 1.49 0.70 0.00 0.00 175.22 179.14 3mdf h GLU 55 N 1.16 0.44 -6.36 0.44 4.57 -1.46 -3.43 114.58 109.94 3mdf h GLU 55 Ca -0.48 -0.10 -0.68 0.00 -1.18 0.00 0.00 59.36 56.92 3mdf h GLU 55 Cb 1.20 -0.06 -0.19 0.00 -0.16 0.00 0.00 28.75 29.54 3mdf h GLU 55 CO 0.64 0.51 -0.74 -0.51 -1.18 0.00 0.00 179.01 177.73 3mdf s LEU 56 N -9.70 2.97 0.33 1.64 1.43 -1.26 -5.03 118.68 109.06 3mdf s LEU 56 Ca -0.13 -0.21 0.07 0.00 -1.03 0.00 0.00 54.13 52.82 3mdf s LEU 56 Cb 0.08 -1.70 0.57 0.00 0.03 0.00 0.00 46.19 45.17 3mdf s LEU 56 CO 0.73 0.29 1.79 0.00 0.23 0.00 0.00 176.35 179.40 3mdf h ALA 57 N 4.67 1.27 0.00 4.21 0.00 -1.85 -2.71 119.26 124.85 3mdf h ALA 57 Ca -0.48 -0.31 -0.09 0.00 0.00 0.00 0.00 54.91 54.03 3mdf h ALA 57 Cb 1.16 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 3mdf h ALA 57 CO 0.52 0.49 -0.42 1.05 0.00 0.00 0.00 179.25 180.89 3mdf h GLU 58 N 0.28 0.00 -0.05 0.00 4.11 -1.90 -1.56 114.58 115.46 3mdf h GLU 58 Ca 0.04 0.00 -0.22 0.00 0.07 0.00 0.00 59.36 59.26 3mdf h GLU 58 Cb 0.59 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.84 3mdf h GLU 58 CO 0.04 0.42 -0.86 -0.44 0.07 0.00 0.00 179.01 178.24 3mdf h ASP 59 N 0.00 0.64 -0.27 3.06 3.32 -1.78 -2.58 116.42 118.81 3mdf h ASP 59 Ca -0.00 -0.46 -0.06 0.00 0.02 0.00 0.00 57.03 56.52 3mdf h ASP 59 Cb 0.75 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 40.09 3mdf h ASP 59 CO 0.05 1.24 -0.01 0.00 -1.72 0.00 0.00 179.24 178.81 3mdf h ALA 60 N 0.73 1.28 -0.57 3.45 0.00 -1.15 -1.93 119.26 121.08 3mdf h ALA 60 Ca -0.07 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.51 3mdf h ALA 60 Cb 1.48 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 19.09 3mdf h ALA 60 CO 0.16 0.48 -0.06 0.00 0.00 0.00 0.00 179.25 179.83 3mdf h ALA 61 N 1.42 0.82 -0.34 0.00 0.00 -1.18 -2.22 119.26 117.77 3mdf h ALA 61 Ca 0.12 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 3mdf h ALA 61 Cb 0.38 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3mdf h ALA 61 CO 0.01 0.67 0.13 0.00 0.00 0.00 0.00 179.25 180.06 3mdf h ALA 62 N 0.99 0.44 -0.80 0.00 0.00 -1.05 -2.50 119.26 116.34 3mdf h ALA 62 Ca 0.16 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 54.94 3mdf h ALA 62 Cb 0.61 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 3mdf h ALA 62 CO 0.04 0.06 0.53 0.00 0.00 0.00 0.00 179.25 179.87 3mdf h ALA 63 N 0.97 1.02 -0.20 0.00 0.00 -1.22 -1.70 119.26 118.13 3mdf h ALA 63 Ca 0.11 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3mdf h ALA 63 Cb 0.21 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3mdf h ALA 63 CO -0.01 0.41 0.13 0.82 0.00 0.00 0.00 179.25 180.60 3mdf h ILE 64 N 1.07 1.05 -0.58 0.00 2.04 -1.22 0.66 117.51 120.53 3mdf h ILE 64 Ca 0.30 -0.09 0.01 0.00 1.00 0.00 0.00 64.86 66.07 3mdf h ILE 64 Cb -0.10 0.76 -0.03 0.00 -0.74 0.00 0.00 36.82 36.71 3mdf h ILE 64 CO -0.07 0.05 0.38 -0.78 0.00 0.00 0.00 178.15 177.73 3mdf h ASP 65 N 0.27 0.66 0.33 1.72 -0.00 -1.05 -1.87 116.42 116.49 3mdf h ASP 65 Ca 0.07 -0.02 -0.27 0.00 -0.00 0.00 0.00 57.03 56.82 3mdf h ASP 65 Cb -0.03 -0.17 -0.05 0.00 -0.00 0.00 0.00 39.33 39.09 3mdf h ASP 65 CO -0.02 0.48 -1.90 0.59 -0.00 0.00 0.00 179.24 178.39 3mdf n ASN 66 N -4.45 0.49 -0.01 2.28 3.02 -0.67 -4.57 115.26 111.35 3mdf n ASN 66 Ca 0.06 0.23 0.07 0.00 -0.03 0.00 0.00 54.58 54.91 3mdf n ASN 66 Cb 0.05 0.52 -0.15 0.00 -0.61 0.00 0.00 39.78 39.59 3mdf n ASN 66 CO 0.00 0.00 0.00 0.23 -2.62 0.00 0.00 177.26 174.87 3mdf n MET 67 N -2.84 0.66 -1.74 3.52 2.81 0.23 -4.73 117.12 115.02 3mdf n MET 67 Ca -0.20 -0.13 -0.42 0.00 -1.81 0.00 0.00 57.70 55.14 3mdf n MET 67 Cb 1.00 -1.56 -0.03 0.00 -0.71 0.00 0.00 33.22 31.93 3mdf n MET 67 CO 0.00 0.00 0.00 1.21 1.51 0.00 0.00 175.97 178.69 3mdf s ASN 68 N -4.78 6.41 -1.47 7.83 3.04 -0.71 -1.25 114.94 124.01 3mdf s ASN 68 Ca -0.08 2.81 0.00 0.00 0.04 0.00 0.00 52.86 55.63 3mdf s ASN 68 Cb 0.12 -2.59 0.00 0.00 -1.54 0.00 0.00 41.25 37.25 3mdf s ASN 68 CO 0.88 -0.97 0.00 -0.62 -3.04 0.00 0.00 177.10 173.35 3mdf n GLU 69 N 4.66 -0.99 -2.35 0.43 1.02 -0.12 -4.95 120.64 118.34 3mdf n GLU 69 Ca 0.16 0.99 -0.25 0.00 -0.02 0.00 0.00 57.16 58.04 3mdf n GLU 69 Cb 0.37 -5.08 0.10 0.00 -0.02 0.00 0.00 31.44 26.80 3mdf n GLU 69 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 3mdf s SER 70 N -2.84 4.45 -0.13 1.62 1.04 -0.38 -4.73 113.70 112.74 3mdf s SER 70 Ca 0.00 0.09 -0.04 0.00 0.48 0.00 0.00 55.95 56.48 3mdf s SER 70 Cb 0.00 -0.58 -0.03 0.00 0.10 0.00 0.00 66.02 65.50 3mdf s SER 70 CO 0.00 -1.81 0.02 -0.70 0.98 0.00 0.00 173.24 171.73 3mdf s GLU 71 N -5.25 3.40 -0.12 4.02 2.12 -1.26 -1.16 118.70 120.46 3mdf s GLU 71 Ca 0.64 -0.39 -0.03 0.00 0.36 0.00 0.00 54.97 55.55 3mdf s GLU 71 Cb -0.08 -2.95 0.04 0.00 0.26 0.00 0.00 34.13 31.41 3mdf s GLU 71 CO 0.45 0.51 0.05 -1.17 -0.54 0.00 0.00 175.26 174.56 3mdf s LEU 72 N -0.34 0.48 -1.39 2.70 2.96 0.37 -4.85 118.68 118.62 3mdf s LEU 72 Ca 0.07 -0.34 -0.03 0.00 -0.22 0.00 0.00 54.13 53.62 3mdf s LEU 72 Cb -0.12 -0.31 0.02 0.00 0.50 0.00 0.00 46.19 46.27 3mdf s LEU 72 CO 0.02 -0.28 0.64 0.33 -1.32 0.00 0.00 176.35 175.74 3mdf n PHE 73 N 5.22 -1.86 -0.41 5.38 7.35 -1.26 -1.54 117.46 130.33 3mdf n PHE 73 Ca -0.06 0.82 0.00 0.00 -0.76 0.00 0.00 57.45 57.44 3mdf n PHE 73 Cb 0.49 -4.05 0.00 0.00 0.35 0.00 0.00 39.48 36.27 3mdf n PHE 73 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3mdf n GLY 74 N -1.72 1.60 3.68 7.13 0.00 -1.26 -4.89 105.19 109.72 3mdf n GLY 74 Ca -0.24 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.43 3mdf n GLY 74 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3mdf s ARG 75 N -0.11 2.97 0.02 1.61 1.81 -0.59 -5.08 118.95 119.57 3mdf s ARG 75 Ca 0.00 -0.42 -0.30 0.00 -1.72 0.00 0.00 55.73 53.29 3mdf s ARG 75 Cb 0.00 -2.78 -0.04 0.00 -0.45 0.00 0.00 34.95 31.68 3mdf s ARG 75 CO 0.00 0.70 1.00 0.99 -0.68 0.00 0.00 175.30 177.31 3mdf s THR 76 N -0.89 4.75 0.20 0.02 2.01 -1.26 -0.48 115.64 119.99 3mdf s THR 76 Ca 0.13 2.01 0.05 0.00 0.31 0.00 0.00 61.69 64.19 3mdf s THR 76 Cb -0.11 -4.29 -0.04 0.00 0.01 0.00 0.00 72.50 68.08 3mdf s THR 76 CO 0.03 0.17 0.22 0.27 -0.69 0.00 0.00 174.62 174.62 3mdf s ILE 77 N 0.89 4.78 -0.22 1.82 -4.36 -0.31 -4.67 121.20 119.12 3mdf s ILE 77 Ca 0.52 -1.08 -0.03 0.00 -0.26 0.00 0.00 60.65 59.80 3mdf s ILE 77 Cb -0.22 -3.52 0.00 0.00 1.25 0.00 0.00 42.46 39.98 3mdf s ILE 77 CO 0.28 -0.22 -0.06 -0.13 0.24 0.00 0.00 174.94 175.05 3mdf s ARG 78 N -3.51 3.19 -0.07 0.37 1.81 -0.04 -0.95 118.95 119.75 3mdf s ARG 78 Ca 0.33 -0.74 0.03 0.00 -1.72 0.00 0.00 55.73 53.62 3mdf s ARG 78 Cb -0.09 -2.96 0.01 0.00 -0.45 0.00 0.00 34.95 31.45 3mdf s ARG 78 CO 0.26 -0.26 -0.17 0.08 -0.68 0.00 0.00 175.30 174.54 3mdf s VAL 79 N 1.42 1.46 0.19 3.52 1.01 -1.26 -0.56 120.40 126.18 3mdf s VAL 79 Ca 0.04 -0.68 -0.21 0.00 0.00 0.00 0.00 61.98 61.14 3mdf s VAL 79 Cb -0.15 -1.29 0.05 0.00 0.00 0.00 0.00 36.38 34.99 3mdf s VAL 79 CO -0.05 0.43 0.59 0.54 0.00 0.00 0.00 175.10 176.61 3mdf s ASN 80 N 0.47 -0.42 0.37 3.32 6.03 -1.00 -4.70 114.94 119.03 3mdf s ASN 80 Ca -0.14 -0.25 -0.28 0.00 -1.03 0.00 0.00 52.86 51.16 3mdf s ASN 80 Cb -0.16 0.61 -0.10 0.00 -3.03 0.00 0.00 41.25 38.57 3mdf s ASN 80 CO 0.05 -1.05 1.43 -0.76 -2.03 0.00 0.00 177.10 174.74 3mdf s LEU 81 N -2.81 4.32 0.54 3.54 1.43 -1.26 0.34 118.68 124.77 3mdf s LEU 81 Ca 0.05 2.93 0.33 0.00 -1.03 0.00 0.00 54.13 56.40 3mdf s LEU 81 Cb -0.02 -3.70 1.32 0.00 0.03 0.00 0.00 46.19 43.82 3mdf s LEU 81 CO -0.07 -0.82 1.97 0.00 0.23 0.00 0.00 176.35 177.66 3mdf h ALA 82 N 3.01 1.01 0.00 4.21 0.00 -1.09 -3.41 119.26 122.99 3mdf h ALA 82 Ca -0.50 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.38 3mdf h ALA 82 Cb 1.24 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3mdf h ALA 82 CO 0.64 0.03 0.00 0.36 0.00 0.00 0.00 179.25 180.28