#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 2.28 -2.01 -5.12 0.00 -1.26 -5.00 120.51 109.40 3mdf n ALA 2 Ca 0.00 -1.12 -0.41 0.00 0.00 0.00 0.00 53.44 51.91 3mdf n ALA 2 Cb 0.00 -0.60 -0.03 0.00 0.00 0.00 0.00 19.45 18.82 3mdf n ALA 2 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3mdf s THR 3 N -1.04 3.18 0.55 0.00 2.01 -1.26 -4.97 115.64 114.10 3mdf s THR 3 Ca 0.31 0.96 -0.21 0.00 0.31 0.00 0.00 61.69 63.06 3mdf s THR 3 Cb 0.16 -3.61 -0.05 0.00 0.01 0.00 0.00 72.50 69.01 3mdf s THR 3 CO 0.22 0.14 1.26 0.28 -0.69 0.00 0.00 174.62 175.82 3mdf s THR 4 N 0.20 2.51 -0.08 -0.82 -1.32 -1.26 -4.94 115.64 109.92 3mdf s THR 4 Ca 0.58 0.36 0.12 0.00 -1.21 0.00 0.00 61.69 61.53 3mdf s THR 4 Cb -0.37 -3.17 0.19 0.00 -1.51 0.00 0.00 72.50 67.64 3mdf s THR 4 CO 0.38 -0.03 1.08 0.29 -2.21 0.00 0.00 174.62 174.13 3mdf n LYS 5 N -1.15 1.52 0.01 7.08 4.76 -1.26 -4.66 118.16 124.46 3mdf n LYS 5 Ca 0.11 -2.12 0.11 0.00 -2.87 0.00 0.00 58.31 53.54 3mdf n LYS 5 Cb 0.48 -1.26 -0.07 0.00 -1.84 0.00 0.00 35.03 32.33 3mdf n LYS 5 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 3mdf n ARG 6 N -1.05 0.26 -3.73 1.97 1.74 -1.26 -4.66 116.66 109.93 3mdf n ARG 6 Ca 0.10 -0.05 -0.35 0.00 -0.77 0.00 0.00 57.85 56.78 3mdf n ARG 6 Cb 0.55 -1.54 -0.09 0.00 -1.02 0.00 0.00 32.46 30.37 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 -3.19 5.36 0.07 1.55 1.01 -1.26 -0.55 120.40 123.38 3mdf s VAL 7 Ca 0.03 0.17 0.06 0.00 0.00 0.00 0.00 61.98 62.25 3mdf s VAL 7 Cb 0.15 -3.46 -0.04 0.00 0.00 0.00 0.00 36.38 33.03 3mdf s VAL 7 CO 0.85 0.41 -0.12 -0.76 0.00 0.00 0.00 175.10 175.48 3mdf s LEU 8 N 0.56 2.92 -0.06 3.92 1.43 0.36 -1.18 118.68 126.63 3mdf s LEU 8 Ca 0.08 -0.36 -0.12 0.00 -1.03 0.00 0.00 54.13 52.69 3mdf s LEU 8 Cb -0.12 -1.72 -0.05 0.00 0.03 0.00 0.00 46.19 44.33 3mdf s LEU 8 CO -0.00 0.22 0.32 -0.47 0.23 0.00 0.00 176.35 176.64 3mdf s TYR 9 N -1.09 3.64 -0.18 0.29 5.04 0.13 -1.38 117.35 123.81 3mdf s TYR 9 Ca 0.18 0.79 -0.02 0.00 -2.44 0.00 0.00 57.07 55.59 3mdf s TYR 9 Cb -0.11 -2.21 0.05 0.00 0.35 0.00 0.00 41.96 40.04 3mdf s TYR 9 CO 0.10 0.59 -0.00 0.08 -1.34 0.00 0.00 175.55 174.97 3mdf s VAL 10 N -0.75 0.78 0.44 3.14 1.01 -0.02 -2.30 120.40 122.70 3mdf s VAL 10 Ca 0.20 -0.57 0.06 0.00 0.00 0.00 0.00 61.98 61.67 3mdf s VAL 10 Cb -0.15 -1.13 -0.05 0.00 0.00 0.00 0.00 36.38 35.05 3mdf s VAL 10 CO 0.09 -0.05 0.06 -0.83 0.00 0.00 0.00 175.10 174.37 3mdf s GLY 11 N 1.76 2.60 -0.12 4.51 0.00 0.47 -0.91 107.32 115.63 3mdf s GLY 11 Ca -0.00 -1.77 -0.00 0.00 0.00 0.00 0.00 44.72 42.94 3mdf s GLY 11 CO -0.07 -2.08 0.03 0.61 0.00 0.00 0.00 173.10 171.59 3mdf n GLY 12 N -1.12 0.52 3.69 0.20 0.00 -0.75 -1.38 105.19 106.35 3mdf n GLY 12 Ca -0.08 -0.74 -0.41 0.00 0.00 0.00 0.00 46.02 44.80 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 -0.85 4.24 0.81 0.99 1.43 -0.66 -4.58 118.68 120.06 3mdf s LEU 13 Ca 0.02 1.20 -0.10 0.00 -1.03 0.00 0.00 54.13 54.21 3mdf s LEU 13 Cb -0.01 -3.18 0.08 0.00 0.03 0.00 0.00 46.19 43.11 3mdf s LEU 13 CO 0.02 -0.27 1.11 0.00 0.23 0.00 0.00 176.35 177.44 3mdf s ALA 14 N 1.52 2.05 0.38 4.21 0.00 -1.26 -4.53 121.76 124.12 3mdf s ALA 14 Ca 0.38 0.37 0.09 0.00 0.00 0.00 0.00 51.96 52.80 3mdf s ALA 14 Cb -0.17 -3.32 0.85 0.00 0.00 0.00 0.00 23.12 20.47 3mdf s ALA 14 CO 0.16 -2.03 1.92 1.49 0.00 0.00 0.00 175.76 177.30 3mdf h GLU 15 N -1.30 0.63 0.00 0.00 4.81 -1.97 -1.96 114.58 114.78 3mdf h GLU 15 Ca -0.43 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.76 3mdf h GLU 15 Cb 1.24 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 30.48 3mdf h GLU 15 CO 0.49 0.41 0.00 0.39 -0.73 0.00 0.00 179.01 179.57 3mdf n GLU 16 N -4.51 0.21 -2.48 1.92 4.71 -1.26 -4.77 120.64 114.46 3mdf n GLU 16 Ca 0.14 0.39 -0.42 0.00 -0.01 0.00 0.00 57.16 57.26 3mdf n GLU 16 Cb 0.38 -1.87 -0.03 0.00 -1.01 0.00 0.00 31.44 28.91 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 -3.29 4.02 0.23 2.62 1.01 -0.74 -4.98 120.40 119.28 3mdf s VAL 17 Ca 0.05 1.56 0.05 0.00 0.00 0.00 0.00 61.98 63.64 3mdf s VAL 17 Cb 0.10 -4.00 -0.02 0.00 0.00 0.00 0.00 36.38 32.46 3mdf s VAL 17 CO 0.43 0.18 0.17 -0.90 0.00 0.00 0.00 175.10 174.98 3mdf n ASP 18 N 3.26 -0.17 0.14 3.32 3.85 -1.26 -4.93 116.55 120.75 3mdf n ASP 18 Ca 0.06 -2.45 0.16 0.00 -0.71 0.00 0.00 54.79 51.85 3mdf n ASP 18 Cb 0.47 1.03 0.73 0.00 -1.35 0.00 0.00 41.12 42.00 3mdf n ASP 18 CO 0.00 0.00 0.00 -2.24 -1.01 0.00 0.00 177.20 173.95 3mdf h ASP 19 N 1.30 0.00 -0.16 -1.12 2.03 -1.96 -1.37 116.42 115.15 3mdf h ASP 19 Ca -0.17 0.00 -0.13 0.00 -0.73 0.00 0.00 57.03 56.00 3mdf h ASP 19 Cb 0.80 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.30 3mdf h ASP 19 CO 0.25 0.00 -0.42 0.11 -1.03 0.00 0.00 179.24 178.15 3mdf h LYS 20 N 0.00 0.56 -0.57 4.15 1.79 -1.99 -1.62 116.57 118.89 3mdf h LYS 20 Ca 0.12 -0.40 -0.03 0.00 -2.18 0.00 0.00 60.65 58.17 3mdf h LYS 20 Cb 0.55 0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 31.24 3mdf h LYS 20 CO -0.00 1.01 0.23 0.28 -1.08 0.00 0.00 179.45 179.89 3mdf h VAL 21 N 0.21 1.23 -0.54 0.50 2.07 -1.72 -2.00 116.25 116.00 3mdf h VAL 21 Ca -0.01 -0.71 -0.05 0.00 0.82 0.00 0.00 66.70 66.76 3mdf h VAL 21 Cb 1.03 0.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 3mdf h VAL 21 CO 0.09 0.27 0.14 -0.07 0.02 0.00 0.00 177.57 178.03 3mdf h LEU 22 N 0.79 0.81 -0.22 2.57 3.38 -1.27 -0.85 115.31 120.51 3mdf h LEU 22 Ca 0.19 -0.22 0.02 0.00 0.09 0.00 0.00 57.88 57.95 3mdf h LEU 22 Cb 0.21 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 3mdf h LEU 22 CO -0.02 0.82 0.10 -0.74 0.09 0.00 0.00 178.44 178.70 3mdf h HIS 23 N 0.75 0.19 -0.44 1.13 2.76 -1.12 -1.08 115.15 117.35 3mdf h HIS 23 Ca 0.17 0.01 -0.06 0.00 -2.20 0.00 0.00 60.37 58.29 3mdf h HIS 23 Cb 0.32 -0.05 -0.02 0.00 1.55 0.00 0.00 27.41 29.20 3mdf h HIS 23 CO 0.02 0.11 0.03 0.00 -1.30 0.00 0.00 177.93 176.79 3mdf h ALA 24 N 1.12 1.24 0.00 5.26 0.00 -1.19 -0.52 119.26 125.18 3mdf h ALA 24 Ca 0.09 -0.22 -0.17 0.00 0.00 0.00 0.00 54.91 54.61 3mdf h ALA 24 Cb 0.03 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 3mdf h ALA 24 CO -0.07 0.51 -0.81 0.00 0.00 0.00 0.00 179.25 178.88 3mdf h ALA 25 N 1.38 0.63 0.00 0.00 0.00 -0.78 -3.35 119.26 117.14 3mdf h ALA 25 Ca 0.14 -0.74 0.00 0.00 0.00 0.00 0.00 54.91 54.31 3mdf h ALA 25 Cb 0.36 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3mdf h ALA 25 CO 0.01 1.02 -1.58 1.19 0.00 0.00 0.00 179.25 179.89 3mdf n PHE 26 N -3.54 0.00 0.32 0.00 3.01 -0.44 -4.48 117.46 112.33 3mdf n PHE 26 Ca -0.00 0.00 0.21 0.00 1.01 0.00 0.00 57.45 58.67 3mdf n PHE 26 Cb 0.79 -0.30 1.07 0.00 -0.01 0.00 0.00 39.48 41.03 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 0.00 0.00 4.37 2.10 -1.23 -2.33 117.51 120.42 3mdf h ILE 27 Ca 0.00 -0.12 -0.01 0.00 1.08 0.00 0.00 64.86 65.81 3mdf h ILE 27 Cb 0.76 1.11 -0.00 0.00 -1.09 0.00 0.00 36.82 37.59 3mdf h ILE 27 CO 0.00 0.00 -0.02 -0.65 -1.08 0.00 0.00 178.15 176.40 3mdf h PRO 28 N 0.00 0.00 0.00 2.19 0.11 -1.79 -2.34 132.00 130.17 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 0.13 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.24 3mdf h PRO 28 CO 0.00 0.02 -0.69 0.74 -0.21 0.00 0.00 178.00 177.87 3mdf h PHE 29 N 0.00 0.00 0.00 0.65 0.04 -1.74 -3.50 116.94 112.39 3mdf h PHE 29 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 3mdf h PHE 29 Cb 0.25 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.40 3mdf h PHE 29 CO 0.00 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.12 3mdf n GLY 30 N 1.29 2.73 3.76 -1.45 0.00 -0.88 -4.70 105.19 105.94 3mdf n GLY 30 Ca 0.03 -1.27 -0.39 0.00 0.00 0.00 0.00 46.02 44.38 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 5.72 -0.06 1.61 1.01 -1.26 -4.45 116.67 119.24 3mdf s ASP 31 Ca 0.00 2.78 0.04 0.00 0.71 0.00 0.00 52.55 56.08 3mdf s ASP 31 Cb 0.00 -2.64 -0.02 0.00 1.01 0.00 0.00 42.92 41.27 3mdf s ASP 31 CO 0.00 -1.26 -0.17 -0.63 0.21 0.00 0.00 175.17 173.31 3mdf s ILE 32 N -1.27 2.78 -0.16 0.77 1.01 -1.26 -1.62 121.20 121.45 3mdf s ILE 32 Ca 0.65 -0.81 0.17 0.00 0.00 0.00 0.00 60.65 60.66 3mdf s ILE 32 Cb -0.41 -2.08 -0.25 0.00 0.01 0.00 0.00 42.46 39.74 3mdf s ILE 32 CO 0.50 0.57 0.24 0.35 0.00 0.00 0.00 174.94 176.61 3mdf n THR 33 N 2.66 1.29 -3.58 2.92 -2.24 -0.29 -4.87 114.28 110.16 3mdf n THR 33 Ca -0.17 -0.81 -0.17 0.00 -2.27 0.00 0.00 64.05 60.63 3mdf n THR 33 Cb 0.52 -0.53 -0.07 0.00 -2.10 0.00 0.00 70.33 68.16 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 -5.51 -0.53 -0.07 3.42 -1.08 -1.18 -5.02 116.67 106.70 3mdf s ASP 34 Ca -0.09 0.55 -0.02 0.00 -0.52 0.00 0.00 52.55 52.47 3mdf s ASP 34 Cb 0.07 0.48 0.04 0.00 -1.46 0.00 0.00 42.92 42.05 3mdf s ASP 34 CO 0.84 -0.57 0.06 -0.63 0.52 0.00 0.00 175.17 175.39 3mdf s ILE 35 N -1.23 -0.06 -0.10 4.11 1.01 -1.26 -1.01 121.20 122.66 3mdf s ILE 35 Ca -0.12 0.29 0.02 0.00 0.00 0.00 0.00 60.65 60.85 3mdf s ILE 35 Cb -0.01 -0.27 -0.01 0.00 0.01 0.00 0.00 42.46 42.18 3mdf s ILE 35 CO 0.08 0.10 -0.18 -1.10 0.00 0.00 0.00 174.94 173.85 3mdf s GLN 36 N 2.14 3.04 -0.26 2.79 -0.21 -0.54 -4.99 119.66 121.63 3mdf s GLN 36 Ca 0.04 -0.77 -0.00 0.00 0.02 0.00 0.00 55.36 54.65 3mdf s GLN 36 Cb -0.13 -2.44 0.08 0.00 1.00 0.00 0.00 33.01 31.52 3mdf s GLN 36 CO -0.04 0.29 0.03 0.42 -2.12 0.00 0.00 175.29 173.87 3mdf s ILE 37 N 0.10 1.13 0.31 1.08 1.01 -1.26 -1.26 121.20 122.31 3mdf s ILE 37 Ca -0.08 -1.23 -0.30 0.00 0.00 0.00 0.00 60.65 59.04 3mdf s ILE 37 Cb -0.15 -1.65 -0.11 0.00 0.01 0.00 0.00 42.46 40.55 3mdf s ILE 37 CO 0.05 -0.38 1.59 -2.84 0.00 0.00 0.00 174.94 173.36 3mdf s PRO 38 N 1.54 4.10 0.24 2.79 0.02 -1.26 -4.99 135.00 137.44 3mdf s PRO 38 Ca 0.02 2.60 0.11 0.00 0.02 0.00 0.00 61.00 63.75 3mdf s PRO 38 Cb -0.18 -3.00 -0.05 0.00 0.02 0.00 0.00 34.50 31.29 3mdf s PRO 38 CO -0.13 -0.63 -0.15 -0.51 -0.33 0.00 0.00 177.00 175.24 3mdf s LEU 39 N -0.86 2.76 -0.38 -5.54 1.43 -1.26 -3.11 118.68 111.72 3mdf s LEU 39 Ca 0.61 -0.82 -0.07 0.00 -1.03 0.00 0.00 54.13 52.83 3mdf s LEU 39 Cb -0.48 -1.36 0.06 0.00 0.03 0.00 0.00 46.19 44.44 3mdf s LEU 39 CO 0.52 0.06 0.17 -0.62 0.23 0.00 0.00 176.35 176.71 3mdf s ASP 40 N -3.20 5.41 0.38 2.29 2.15 -0.64 -4.95 116.67 118.11 3mdf s ASP 40 Ca 0.27 -1.40 0.28 0.00 0.43 0.00 0.00 52.55 52.13 3mdf s ASP 40 Cb -0.07 -1.90 1.26 0.00 -0.30 0.00 0.00 42.92 41.91 3mdf s ASP 40 CO 0.15 -0.43 1.83 0.10 -0.17 0.00 0.00 175.17 176.65 3mdf h TYR 41 N 8.26 0.00 -0.02 -5.34 -0.00 -1.94 1.00 116.97 118.93 3mdf h TYR 41 Ca -0.22 0.00 -0.18 0.00 -0.00 0.00 0.00 58.73 58.33 3mdf h TYR 41 Cb 1.08 0.00 -0.01 0.00 -0.00 0.00 0.00 36.73 37.80 3mdf h TYR 41 CO 0.60 0.00 -0.81 0.93 -0.00 0.00 0.00 178.16 178.88 3mdf h GLU 42 N 0.00 0.21 0.00 0.10 5.08 -1.95 -3.33 114.58 114.69 3mdf h GLU 42 Ca 0.00 -0.21 -0.31 0.00 -1.00 0.00 0.00 59.36 57.84 3mdf h GLU 42 Cb 0.28 0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.52 3mdf h GLU 42 CO 0.00 0.91 -2.17 0.25 -1.00 0.00 0.00 179.01 177.00 3mdf n THR 43 N -3.72 1.16 -0.96 1.13 -2.24 -0.90 -5.00 114.28 103.75 3mdf n THR 43 Ca -0.03 -0.72 0.00 0.00 -2.27 0.00 0.00 64.05 61.02 3mdf n THR 43 Cb 0.76 -0.53 0.00 0.00 -2.10 0.00 0.00 70.33 68.45 3mdf n THR 43 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3mdf n GLU 44 N -2.63 0.00 -4.28 -0.78 1.02 0.34 -5.04 120.64 109.28 3mdf n GLU 44 Ca -0.28 0.03 -0.24 0.00 -0.02 0.00 0.00 57.16 56.65 3mdf n GLU 44 Cb 1.05 -2.95 -0.08 0.00 -0.02 0.00 0.00 31.44 29.44 3mdf n GLU 44 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3mdf s LYS 45 N -0.16 2.28 0.86 3.49 1.02 -1.20 -4.88 119.74 121.15 3mdf s LYS 45 Ca 0.00 -1.33 -0.12 0.00 0.02 0.00 0.00 55.97 54.54 3mdf s LYS 45 Cb 0.00 -2.20 0.11 0.00 -0.52 0.00 0.00 37.83 35.22 3mdf s LYS 45 CO 0.00 0.39 1.14 -3.38 -0.92 0.00 0.00 175.35 172.58 3mdf s HIS 46 N -2.11 2.69 -1.09 3.18 -3.43 -1.26 -1.62 115.29 111.65 3mdf s HIS 46 Ca 0.30 0.89 0.13 0.00 -0.80 0.00 0.00 55.06 55.58 3mdf s HIS 46 Cb -0.07 -3.36 0.57 0.00 -1.43 0.00 0.00 32.58 28.29 3mdf s HIS 46 CO 0.19 -2.10 1.43 0.54 -2.00 0.00 0.00 174.74 172.80 3mdf n ARG 47 N -3.59 3.27 -0.34 -0.38 1.74 -1.18 -4.83 116.66 111.36 3mdf n ARG 47 Ca 0.07 -2.24 0.00 0.00 -0.77 0.00 0.00 57.85 54.91 3mdf n ARG 47 Cb 0.59 -1.81 0.00 0.00 -1.02 0.00 0.00 32.46 30.22 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 0.86 0.74 3.39 -0.13 0.00 -1.26 -5.02 105.19 103.77 3mdf n GLY 48 Ca 0.20 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.12 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 -2.39 0.45 0.29 1.61 -0.12 -1.26 -1.66 117.98 114.90 3mdf s PHE 49 Ca 0.00 -0.80 -0.18 0.00 -0.05 0.00 0.00 56.93 55.90 3mdf s PHE 49 Cb 0.00 -0.04 0.02 0.00 -0.63 0.00 0.00 43.02 42.37 3mdf s PHE 49 CO 0.00 -0.78 0.68 0.00 -0.05 0.00 0.00 175.22 175.06 3mdf s ALA 50 N -4.00 -0.93 -0.10 1.99 0.00 -0.08 -4.28 121.76 114.35 3mdf s ALA 50 Ca 0.20 -0.50 0.03 0.00 0.00 0.00 0.00 51.96 51.69 3mdf s ALA 50 Cb 0.03 0.88 0.01 0.00 0.00 0.00 0.00 23.12 24.03 3mdf s ALA 50 CO 0.03 -0.99 -0.18 -0.06 0.00 0.00 0.00 175.76 174.56 3mdf s PHE 51 N -3.72 2.16 -0.16 0.00 0.08 -0.39 -0.84 117.98 115.11 3mdf s PHE 51 Ca 0.14 -0.96 0.00 0.00 0.12 0.00 0.00 56.93 56.24 3mdf s PHE 51 Cb -0.05 -1.50 0.00 0.00 -0.57 0.00 0.00 43.02 40.90 3mdf s PHE 51 CO 0.08 -0.45 -0.16 0.08 -0.10 0.00 0.00 175.22 174.68 3mdf s VAL 52 N 0.71 2.61 -0.25 -0.44 1.01 -0.48 -1.47 120.40 122.09 3mdf s VAL 52 Ca -0.12 -0.79 -0.07 0.00 0.00 0.00 0.00 61.98 61.01 3mdf s VAL 52 Cb -0.16 -2.10 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 3mdf s VAL 52 CO 0.02 0.52 0.05 -0.70 0.00 0.00 0.00 175.10 174.99 3mdf s GLU 53 N 0.86 3.58 0.43 2.72 2.12 -0.18 -0.49 118.70 127.75 3mdf s GLU 53 Ca -0.04 -0.52 -0.06 0.00 0.36 0.00 0.00 54.97 54.71 3mdf s GLU 53 Cb -0.15 -3.27 -0.04 0.00 0.26 0.00 0.00 34.13 30.92 3mdf s GLU 53 CO -0.01 -0.20 0.73 -0.06 -0.54 0.00 0.00 175.26 175.18 3mdf s PHE 54 N 1.59 3.53 0.09 5.30 0.40 0.29 -1.14 117.98 128.03 3mdf s PHE 54 Ca 0.06 0.79 -0.16 0.00 -0.60 0.00 0.00 56.93 57.03 3mdf s PHE 54 Cb -0.15 -2.27 -0.11 0.00 0.51 0.00 0.00 43.02 41.00 3mdf s PHE 54 CO 0.02 -0.16 1.38 0.93 0.70 0.00 0.00 175.22 178.10 3mdf h GLU 55 N 0.64 0.66 -6.17 0.44 5.08 -1.63 -3.43 114.58 110.17 3mdf h GLU 55 Ca -0.47 -0.38 -0.69 0.00 -1.00 0.00 0.00 59.36 56.82 3mdf h GLU 55 Cb 1.20 0.03 -0.20 0.00 0.50 0.00 0.00 28.75 30.28 3mdf h GLU 55 CO 0.62 1.00 -0.72 -0.51 -1.00 0.00 0.00 179.01 178.40 3mdf s LEU 56 N -8.89 3.04 0.30 1.33 1.43 -1.26 -5.01 118.68 109.61 3mdf s LEU 56 Ca -0.12 -0.08 0.04 0.00 -1.03 0.00 0.00 54.13 52.93 3mdf s LEU 56 Cb 0.08 -1.65 0.48 0.00 0.03 0.00 0.00 46.19 45.13 3mdf s LEU 56 CO 0.83 0.35 1.76 0.00 0.23 0.00 0.00 176.35 179.52 3mdf h ALA 57 N 5.32 1.18 -0.49 4.21 0.00 -1.85 -2.35 119.26 125.28 3mdf h ALA 57 Ca -0.47 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.09 3mdf h ALA 57 Cb 1.17 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 3mdf h ALA 57 CO 0.52 0.52 0.17 1.05 0.00 0.00 0.00 179.25 181.51 3mdf h GLU 58 N 0.41 0.72 -0.16 0.00 4.11 -1.95 -0.80 114.58 116.91 3mdf h GLU 58 Ca 0.07 -0.12 -0.19 0.00 0.07 0.00 0.00 59.36 59.19 3mdf h GLU 58 Cb 0.59 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.72 3mdf h GLU 58 CO 0.04 0.62 -0.66 -0.44 0.07 0.00 0.00 179.01 178.64 3mdf h ASP 59 N 0.71 0.73 -0.64 3.06 3.32 -1.75 -2.30 116.42 119.55 3mdf h ASP 59 Ca 0.17 -0.44 -0.03 0.00 0.02 0.00 0.00 57.03 56.75 3mdf h ASP 59 Cb 0.19 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.50 3mdf h ASP 59 CO -0.01 1.20 0.29 0.00 -1.72 0.00 0.00 179.24 178.99 3mdf h ALA 60 N 0.80 1.25 -0.44 3.45 0.00 -0.91 -1.22 119.26 122.19 3mdf h ALA 60 Ca -0.02 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 3mdf h ALA 60 Cb 1.25 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 3mdf h ALA 60 CO 0.13 0.56 0.09 0.00 0.00 0.00 0.00 179.25 180.03 3mdf h ALA 61 N 1.36 0.58 -0.44 0.00 0.00 -0.98 -1.79 119.26 118.00 3mdf h ALA 61 Ca 0.23 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 3mdf h ALA 61 Cb 0.15 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3mdf h ALA 61 CO -0.02 0.28 -0.04 0.00 0.00 0.00 0.00 179.25 179.47 3mdf h ALA 62 N 0.95 1.12 -0.53 0.00 0.00 -1.06 -2.58 119.26 117.16 3mdf h ALA 62 Ca 0.13 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 3mdf h ALA 62 Cb 0.35 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 3mdf h ALA 62 CO 0.01 0.56 0.10 0.00 0.00 0.00 0.00 179.25 179.91 3mdf h ALA 63 N 1.28 0.71 -0.37 0.00 0.00 -1.00 -2.19 119.26 117.68 3mdf h ALA 63 Ca 0.13 -0.23 0.02 0.00 0.00 0.00 0.00 54.91 54.83 3mdf h ALA 63 Cb 0.47 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 3mdf h ALA 63 CO 0.02 0.43 0.21 0.82 0.00 0.00 0.00 179.25 180.73 3mdf h ILE 64 N 0.76 1.02 -0.75 0.00 2.04 -1.11 0.20 117.51 119.68 3mdf h ILE 64 Ca 0.16 -0.14 -0.03 0.00 1.00 0.00 0.00 64.86 65.85 3mdf h ILE 64 Cb 0.38 0.56 -0.03 0.00 -0.74 0.00 0.00 36.82 36.99 3mdf h ILE 64 CO 0.01 0.08 0.37 0.44 0.00 0.00 0.00 178.15 179.04 3mdf h ASP 65 N 0.42 0.97 0.77 1.72 3.32 -1.30 -2.31 116.42 120.02 3mdf h ASP 65 Ca 0.15 -0.13 -0.07 0.00 0.02 0.00 0.00 57.03 57.00 3mdf h ASP 65 Cb 0.03 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.32 3mdf h ASP 65 CO -0.08 0.82 -1.28 0.59 -1.72 0.00 0.00 179.24 177.57 3mdf n ASN 66 N -4.41 0.76 -0.05 6.45 4.13 -0.84 -4.48 115.26 116.82 3mdf n ASN 66 Ca 0.06 0.31 0.02 0.00 1.68 0.00 0.00 54.58 56.66 3mdf n ASN 66 Cb 0.13 0.49 -0.17 0.00 -1.54 0.00 0.00 39.78 38.69 3mdf n ASN 66 CO 0.00 0.00 0.00 0.23 0.28 0.00 0.00 177.26 177.77 3mdf n MET 67 N -2.72 0.68 -1.71 3.52 2.81 0.69 -4.73 117.12 115.66 3mdf n MET 67 Ca -0.05 -0.12 -0.43 0.00 -1.81 0.00 0.00 57.70 55.29 3mdf n MET 67 Cb 0.68 -1.52 -0.03 0.00 -0.71 0.00 0.00 33.22 31.63 3mdf n MET 67 CO 0.00 0.00 0.00 -1.71 1.51 0.00 0.00 175.97 175.77 3mdf n ASN 68 N -2.46 3.89 -0.64 7.83 4.05 -0.87 -1.12 115.26 125.94 3mdf n ASN 68 Ca -0.16 1.05 -0.08 0.00 0.45 0.00 0.00 54.58 55.83 3mdf n ASN 68 Cb 0.82 -1.55 -0.04 0.00 1.23 0.00 0.00 39.78 40.24 3mdf n ASN 68 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 3mdf n GLU 69 N 4.25 -1.02 -2.31 1.20 1.02 0.75 -4.93 120.64 119.60 3mdf n GLU 69 Ca 0.17 0.73 -0.26 0.00 -0.02 0.00 0.00 57.16 57.78 3mdf n GLU 69 Cb 0.34 -4.73 0.11 0.00 -0.02 0.00 0.00 31.44 27.14 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 -2.56 4.26 -0.13 1.62 1.04 -0.28 -4.70 113.70 112.96 3mdf s SER 70 Ca 0.00 0.08 -0.06 0.00 0.48 0.00 0.00 55.95 56.45 3mdf s SER 70 Cb 0.00 -0.50 -0.04 0.00 0.10 0.00 0.00 66.02 65.58 3mdf s SER 70 CO 0.00 -1.94 0.08 -0.70 0.98 0.00 0.00 173.24 171.66 3mdf s GLU 71 N -5.33 3.53 -0.07 4.02 2.12 -1.26 -1.17 118.70 120.53 3mdf s GLU 71 Ca 0.66 -0.27 -0.03 0.00 0.36 0.00 0.00 54.97 55.69 3mdf s GLU 71 Cb -0.07 -3.11 0.04 0.00 0.26 0.00 0.00 34.13 31.25 3mdf s GLU 71 CO 0.46 0.59 0.11 -1.17 -0.54 0.00 0.00 175.26 174.71 3mdf s LEU 72 N -0.51 0.05 -1.43 2.70 2.96 0.04 -4.85 118.68 117.65 3mdf s LEU 72 Ca 0.11 0.15 -0.11 0.00 -0.22 0.00 0.00 54.13 54.06 3mdf s LEU 72 Cb -0.12 0.04 0.04 0.00 0.50 0.00 0.00 46.19 46.66 3mdf s LEU 72 CO 0.02 -0.25 1.10 0.49 -1.32 0.00 0.00 176.35 176.39 3mdf n PHE 73 N 5.31 -2.64 -0.07 5.38 3.72 -1.26 -2.50 117.46 125.40 3mdf n PHE 73 Ca -0.04 0.97 0.00 0.00 -0.05 0.00 0.00 57.45 58.33 3mdf n PHE 73 Cb 0.50 -4.60 0.00 0.00 -0.94 0.00 0.00 39.48 34.44 3mdf n PHE 73 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3mdf n GLY 74 N -1.87 1.91 3.29 1.37 0.00 -1.26 -4.92 105.19 103.71 3mdf n GLY 74 Ca 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.88 3mdf n GLY 74 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3mdf s ARG 75 N -0.32 1.19 0.15 1.61 1.70 -1.04 -5.08 118.95 117.15 3mdf s ARG 75 Ca 0.00 -1.55 -0.30 0.00 -0.47 0.00 0.00 55.73 53.41 3mdf s ARG 75 Cb 0.00 -0.67 -0.07 0.00 -0.57 0.00 0.00 34.95 33.64 3mdf s ARG 75 CO 0.00 0.02 1.09 0.99 -1.08 0.00 0.00 175.30 176.32 3mdf s THR 76 N -3.33 4.00 0.27 4.99 2.01 -1.26 -0.78 115.64 121.54 3mdf s THR 76 Ca 0.22 1.66 0.09 0.00 0.31 0.00 0.00 61.69 63.97 3mdf s THR 76 Cb 0.03 -4.06 -0.04 0.00 0.01 0.00 0.00 72.50 68.44 3mdf s THR 76 CO 0.04 0.26 0.07 0.27 -0.69 0.00 0.00 174.62 174.57 3mdf s ILE 77 N 0.00 3.67 -0.12 1.82 -4.36 -0.32 -4.69 121.20 117.21 3mdf s ILE 77 Ca 0.50 -1.75 0.01 0.00 -0.26 0.00 0.00 60.65 59.16 3mdf s ILE 77 Cb -0.28 -3.01 -0.01 0.00 1.25 0.00 0.00 42.46 40.41 3mdf s ILE 77 CO 0.33 -0.35 -0.17 -0.13 0.24 0.00 0.00 174.94 174.86 3mdf s ARG 78 N -3.74 3.23 -0.04 0.37 1.81 -0.48 -0.18 118.95 119.92 3mdf s ARG 78 Ca 0.33 -0.77 0.01 0.00 -1.72 0.00 0.00 55.73 53.58 3mdf s ARG 78 Cb -0.06 -2.51 0.02 0.00 -0.45 0.00 0.00 34.95 31.94 3mdf s ARG 78 CO 0.22 0.16 -0.06 0.08 -0.68 0.00 0.00 175.30 175.02 3mdf s VAL 79 N 0.44 0.60 0.20 3.52 1.01 -1.26 -0.40 120.40 124.51 3mdf s VAL 79 Ca -0.13 -0.18 -0.23 0.00 0.00 0.00 0.00 61.98 61.44 3mdf s VAL 79 Cb -0.17 -0.60 0.05 0.00 0.00 0.00 0.00 36.38 35.66 3mdf s VAL 79 CO 0.06 0.23 0.80 0.54 0.00 0.00 0.00 175.10 176.72 3mdf s ASN 80 N 0.75 -0.28 0.32 3.32 2.20 -0.97 -4.64 114.94 115.64 3mdf s ASN 80 Ca -0.11 -0.41 -0.29 0.00 -0.94 0.00 0.00 52.86 51.11 3mdf s ASN 80 Cb -0.13 0.60 -0.11 0.00 -2.00 0.00 0.00 41.25 39.60 3mdf s ASN 80 CO 0.01 -1.09 1.55 0.18 -2.94 0.00 0.00 177.10 174.80 3mdf n LEU 81 N -0.43 4.47 0.09 3.54 4.77 -1.26 0.20 117.00 128.37 3mdf n LEU 81 Ca -0.07 1.18 -0.04 0.00 -0.03 0.00 0.00 56.01 57.05 3mdf n LEU 81 Cb 0.61 -1.60 0.17 0.00 -2.33 0.00 0.00 43.42 40.27 3mdf n LEU 81 CO 0.14 0.13 0.55 0.00 -1.33 0.00 0.00 177.39 176.88 3mdf h ALA 82 N 4.05 0.97 0.00 -1.18 0.00 -1.42 -3.41 119.26 118.26 3mdf h ALA 82 Ca -0.48 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 53.94 3mdf h ALA 82 Cb 1.23 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3mdf h ALA 82 CO 0.73 0.67 0.00 0.36 0.00 0.00 0.00 179.25 181.01