#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a03 n ALA 2 N 0.00 0.78 0.01 3.04 0.00 -1.26 -5.12 120.51 117.97 1a03 n ALA 2 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1a03 n ALA 2 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1a03 n ALA 2 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1a03 n SER 3 N -1.61 -0.25 -1.58 0.00 7.64 -1.26 -5.02 113.62 111.54 1a03 n SER 3 Ca 0.00 0.10 -0.00 0.00 1.01 0.00 0.00 58.87 59.98 1a03 n SER 3 Cb 0.00 0.42 -0.01 0.00 -1.01 0.00 0.00 64.21 63.62 1a03 n SER 3 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1a03 n PRO 4 N -2.06 0.93 0.35 1.43 -0.04 -1.26 -4.37 135.00 129.98 1a03 n PRO 4 Ca 0.00 -0.04 -0.14 0.00 -0.04 0.00 0.00 63.50 63.28 1a03 n PRO 4 Cb 0.00 -1.10 -0.07 0.00 -0.04 0.00 0.00 33.50 32.30 1a03 n PRO 4 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 1a03 h LEU 5 N 3.20 -0.78 -1.13 1.53 4.07 -1.99 0.94 115.31 121.15 1a03 h LEU 5 Ca 0.01 0.03 0.04 0.00 0.08 0.00 0.00 57.88 58.04 1a03 h LEU 5 Cb 0.91 0.20 -0.05 0.00 1.08 0.00 0.00 40.66 42.80 1a03 h LEU 5 CO 0.01 -0.43 0.59 -0.78 -1.08 0.00 0.00 178.44 176.76 1a03 h ASP 6 N -1.19 0.96 -0.44 -0.43 3.58 -2.00 0.20 116.42 117.11 1a03 h ASP 6 Ca -0.09 -0.01 0.05 0.00 0.42 0.00 0.00 57.03 57.40 1a03 h ASP 6 Cb 0.71 -0.22 -0.04 0.00 1.72 0.00 0.00 39.33 41.50 1a03 h ASP 6 CO 0.15 0.65 0.18 1.56 -2.88 0.00 0.00 179.24 178.91 1a03 h GLN 7 N 1.11 0.36 0.14 0.28 4.20 -1.85 0.12 115.11 119.48 1a03 h GLN 7 Ca 0.37 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 59.05 1a03 h GLN 7 Cb 0.06 -0.08 0.00 0.00 0.30 0.00 0.00 27.48 27.76 1a03 h GLN 7 CO -0.12 0.24 -0.07 0.00 -0.67 0.00 0.00 178.83 178.21 1a03 h ALA 8 N 1.27 -0.19 -0.04 3.87 0.00 0.11 0.68 119.26 124.95 1a03 h ALA 8 Ca 0.20 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.06 1a03 h ALA 8 Cb 0.16 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.97 1a03 h ALA 8 CO -0.18 -0.56 -0.29 0.82 0.00 0.00 0.00 179.25 179.05 1a03 h ILE 9 N -0.29 0.36 0.09 0.00 1.08 -0.88 0.61 117.51 118.48 1a03 h ILE 9 Ca -0.02 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.47 1a03 h ILE 9 Cb 0.23 0.36 -0.04 0.00 -3.07 0.00 0.00 36.82 34.30 1a03 h ILE 9 CO 0.03 0.00 -0.29 1.23 -0.69 0.00 0.00 178.15 178.44 1a03 h GLY 10 N -0.41 -0.52 0.58 5.37 0.00 -0.60 0.36 103.07 107.85 1a03 h GLY 10 Ca 0.07 0.34 0.03 0.00 0.00 0.00 0.00 47.33 47.77 1a03 h GLY 10 CO -0.27 -0.23 -0.14 -2.00 0.00 0.00 0.00 176.54 173.90 1a03 h LEU 11 N -0.49 -0.41 0.45 3.11 7.12 -0.70 0.34 115.31 124.74 1a03 h LEU 11 Ca 0.04 0.07 -0.01 0.00 0.13 0.00 0.00 57.88 58.11 1a03 h LEU 11 Cb 0.53 0.19 -0.02 0.00 -0.53 0.00 0.00 40.66 40.83 1a03 h LEU 11 CO -0.18 -0.19 -0.38 0.25 -0.13 0.00 0.00 178.44 177.81 1a03 h LEU 12 N -0.20 -1.00 -0.69 2.25 5.85 -0.50 0.15 115.31 121.17 1a03 h LEU 12 Ca 0.07 0.08 -0.05 0.00 0.84 0.00 0.00 57.88 58.82 1a03 h LEU 12 Cb 0.29 0.32 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 1a03 h LEU 12 CO -0.18 -0.54 0.24 -0.29 -0.34 0.00 0.00 178.44 177.33 1a03 h ILE 13 N -0.83 1.25 0.34 4.05 6.09 -0.87 -0.20 117.51 127.34 1a03 h ILE 13 Ca -0.04 -0.84 -0.00 0.00 -1.37 0.00 0.00 64.86 62.61 1a03 h ILE 13 Cb 0.72 0.49 -0.02 0.00 0.47 0.00 0.00 36.82 38.48 1a03 h ILE 13 CO -0.02 0.33 -0.30 1.23 -3.07 0.00 0.00 178.15 176.32 1a03 h GLY 14 N 1.00 -0.70 1.63 8.18 0.00 -0.68 0.73 103.07 113.24 1a03 h GLY 14 Ca 0.23 0.34 -0.09 0.00 0.00 0.00 0.00 47.33 47.80 1a03 h GLY 14 CO -0.01 -0.27 -0.26 1.19 0.00 0.00 0.00 176.54 177.19 1a03 h ILE 15 N -0.65 1.26 0.29 2.60 2.10 -0.56 0.15 117.51 122.70 1a03 h ILE 15 Ca -0.02 -1.25 -0.01 0.00 1.08 0.00 0.00 64.86 64.66 1a03 h ILE 15 Cb 0.58 1.37 -0.01 0.00 -1.09 0.00 0.00 36.82 37.68 1a03 h ILE 15 CO -0.04 0.39 -0.21 0.15 -1.08 0.00 0.00 178.15 177.37 1a03 h PHE 16 N 0.38 -0.54 -0.73 2.19 3.57 -0.84 0.15 116.94 121.12 1a03 h PHE 16 Ca 0.06 -0.00 0.15 0.00 3.53 0.00 0.00 57.97 61.70 1a03 h PHE 16 Cb 0.66 0.20 -0.10 0.00 2.79 0.00 0.00 35.95 39.49 1a03 h PHE 16 CO 0.02 -0.32 0.23 1.25 -2.23 0.00 0.00 178.31 177.27 1a03 h HIS 17 N -0.49 0.38 0.31 0.41 2.76 -0.43 -0.29 115.15 117.80 1a03 h HIS 17 Ca -0.02 0.04 -0.02 0.00 -2.20 0.00 0.00 60.37 58.17 1a03 h HIS 17 Cb 0.42 -0.06 0.00 0.00 1.55 0.00 0.00 27.41 29.33 1a03 h HIS 17 CO -0.11 -0.02 -0.15 -0.22 -1.30 0.00 0.00 177.93 176.13 1a03 h LYS 18 N 0.35 -0.40 -0.89 5.26 3.64 -0.29 0.23 116.57 124.46 1a03 h LYS 18 Ca 0.41 0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.80 1a03 h LYS 18 Cb 0.66 0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.53 1a03 h LYS 18 CO -0.45 -0.09 0.48 -0.92 -2.27 0.00 0.00 179.45 176.20 1a03 h TYR 19 N -0.76 1.24 0.36 1.91 3.20 -0.48 0.88 116.97 123.32 1a03 h TYR 19 Ca -0.04 -0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.77 1a03 h TYR 19 Cb 0.50 -0.39 0.00 0.00 1.54 0.00 0.00 36.73 38.39 1a03 h TYR 19 CO 0.02 0.86 -0.17 0.77 -1.64 0.00 0.00 178.16 178.00 1a03 h SER 20 N 1.25 -0.41 -0.95 -2.11 0.02 -1.08 -3.34 113.55 106.93 1a03 h SER 20 Ca 0.31 0.01 0.23 0.00 -0.84 0.00 0.00 61.79 61.51 1a03 h SER 20 Cb 0.04 0.11 -0.07 0.00 0.14 0.00 0.00 62.40 62.62 1a03 h SER 20 CO -0.05 -0.26 0.63 1.23 -1.14 0.00 0.00 176.83 177.25 1a03 h GLY 21 N -0.54 0.81 -1.10 -3.77 0.00 -0.18 0.52 103.07 98.80 1a03 h GLY 21 Ca -0.05 -0.16 0.44 0.00 0.00 0.00 0.00 47.33 47.56 1a03 h GLY 21 CO 0.08 -0.04 0.64 1.70 0.00 0.00 0.00 176.54 178.92 1a03 h LYS 22 N 0.33 0.01 0.00 4.80 3.64 -0.96 -3.39 116.57 121.00 1a03 h LYS 22 Ca 0.50 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.88 1a03 h LYS 22 Cb 1.37 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.19 1a03 h LYS 22 CO -0.18 0.00 0.00 -1.91 -2.27 0.00 0.00 179.45 175.10 1a03 n GLU 23 N -5.11 0.00 -2.15 1.90 2.13 -0.29 -5.00 120.64 112.12 1a03 n GLU 23 Ca 0.39 0.00 -0.30 0.00 0.66 0.00 0.00 57.16 57.91 1a03 n GLU 23 Cb 1.36 -0.19 -0.05 0.00 0.27 0.00 0.00 31.44 32.84 1a03 n GLU 23 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 1a03 s GLY 24 N -1.72 0.39 0.37 8.31 0.00 0.17 -4.78 107.32 110.06 1a03 s GLY 24 Ca 0.00 -2.01 0.13 0.00 0.00 0.00 0.00 44.72 42.84 1a03 s GLY 24 CO 0.00 3.39 1.81 -1.80 0.00 0.00 0.00 173.10 176.51 1a03 h ASP 25 N 10.07 0.57 0.00 1.64 3.58 -1.82 0.25 116.42 130.71 1a03 h ASP 25 Ca 0.20 0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.71 1a03 h ASP 25 Cb 0.96 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.97 1a03 h ASP 25 CO 1.26 0.21 0.11 0.50 -2.88 0.00 0.00 179.24 178.44 1a03 h LYS 26 N 0.56 0.00 -4.74 0.28 1.63 -1.93 -3.46 116.57 108.91 1a03 h LYS 26 Ca 0.53 0.00 -0.29 0.00 -0.85 0.00 0.00 60.65 60.04 1a03 h LYS 26 Cb 1.09 0.00 0.11 0.00 -0.60 0.00 0.00 32.23 32.83 1a03 h LYS 26 CO -0.27 0.00 -0.54 1.58 -3.45 0.00 0.00 179.45 176.77 1a03 n HIS 27 N -2.35 -2.08 -4.23 1.91 -0.00 0.88 -5.02 115.22 104.33 1a03 n HIS 27 Ca -0.02 0.77 -0.13 0.00 -0.00 0.00 0.00 57.72 58.34 1a03 n HIS 27 Cb 0.15 -4.18 -0.10 0.00 -0.00 0.00 0.00 29.99 25.86 1a03 n HIS 27 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.34 177.29 1a03 s THR 28 N -3.25 0.10 -0.79 3.57 -4.23 -1.26 -4.91 115.64 104.87 1a03 s THR 28 Ca 0.33 -2.00 -0.19 0.00 -1.18 0.00 0.00 61.69 58.65 1a03 s THR 28 Cb -0.14 -2.52 0.13 0.00 1.34 0.00 0.00 72.50 71.30 1a03 s THR 28 CO 0.56 0.00 0.94 -0.22 -0.54 0.00 0.00 174.62 175.36 1a03 s LEU 29 N -3.21 5.27 0.61 4.79 0.20 0.27 -4.60 118.68 122.01 1a03 s LEU 29 Ca 0.39 -1.81 -0.01 0.00 0.69 0.00 0.00 54.13 53.39 1a03 s LEU 29 Cb 0.07 -2.35 0.05 0.00 -0.43 0.00 0.00 46.19 43.53 1a03 s LEU 29 CO 0.13 -1.07 0.86 -0.94 -0.29 0.00 0.00 176.35 175.04 1a03 s SER 30 N 3.43 5.06 0.41 3.68 1.04 -1.26 -0.19 113.70 125.87 1a03 s SER 30 Ca 0.24 0.08 0.24 0.00 0.48 0.00 0.00 55.95 56.98 1a03 s SER 30 Cb -0.12 -0.85 1.28 0.00 0.10 0.00 0.00 66.02 66.43 1a03 s SER 30 CO -0.02 -1.33 1.66 0.50 0.98 0.00 0.00 173.24 175.03 1a03 h LYS 31 N -0.16 0.19 0.25 4.02 3.64 -0.97 0.25 116.57 123.78 1a03 h LYS 31 Ca -0.42 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 58.93 1a03 h LYS 31 Cb 1.30 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.08 1a03 h LYS 31 CO 0.53 0.13 -0.12 0.87 -2.27 0.00 0.00 179.45 178.59 1a03 h LYS 32 N 0.19 -0.33 -0.66 1.90 1.57 -1.89 0.18 116.57 117.53 1a03 h LYS 32 Ca 0.76 0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 59.53 1a03 h LYS 32 Cb 2.14 0.07 -0.03 0.00 0.08 0.00 0.00 32.23 34.49 1a03 h LYS 32 CO -0.45 -0.12 0.32 0.93 -0.57 0.00 0.00 179.45 179.55 1a03 h GLU 33 N -0.47 0.94 -0.30 3.15 3.07 -0.98 0.11 114.58 120.10 1a03 h GLU 33 Ca -0.03 -0.12 -0.01 0.00 -0.50 0.00 0.00 59.36 58.69 1a03 h GLU 33 Cb 0.35 -0.18 -0.01 0.00 -0.84 0.00 0.00 28.75 28.07 1a03 h GLU 33 CO 0.06 0.72 0.16 1.25 -1.40 0.00 0.00 179.01 179.80 1a03 h LEU 34 N 0.93 0.37 -0.28 1.33 5.85 -0.72 0.15 115.31 122.94 1a03 h LEU 34 Ca 0.23 -0.10 0.04 0.00 0.84 0.00 0.00 57.88 58.89 1a03 h LEU 34 Cb 0.10 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 1a03 h LEU 34 CO -0.03 0.36 0.06 0.50 -0.34 0.00 0.00 178.44 178.99 1a03 h LYS 35 N 0.36 0.16 -0.80 1.25 3.64 0.04 0.12 116.57 121.33 1a03 h LYS 35 Ca 0.10 -0.01 0.09 0.00 -1.27 0.00 0.00 60.65 59.56 1a03 h LYS 35 Cb 0.08 -0.04 -0.07 0.00 -0.41 0.00 0.00 32.23 31.79 1a03 h LYS 35 CO -0.02 0.10 0.45 0.93 -2.27 0.00 0.00 179.45 178.65 1a03 h GLU 36 N 0.16 0.75 -0.13 1.90 5.08 -0.73 0.90 114.58 122.50 1a03 h GLU 36 Ca 0.13 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.44 1a03 h GLU 36 Cb 0.14 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 1a03 h GLU 36 CO -0.17 0.49 0.05 1.25 -1.00 0.00 0.00 179.01 179.63 1a03 h LEU 37 N 0.77 0.19 -0.18 1.33 5.85 0.49 0.99 115.31 124.75 1a03 h LEU 37 Ca 0.38 -0.17 0.05 0.00 0.84 0.00 0.00 57.88 58.98 1a03 h LEU 37 Cb 0.33 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.27 1a03 h LEU 37 CO -0.24 0.31 -0.11 0.40 -0.34 0.00 0.00 178.44 178.45 1a03 h ILE 38 N 0.06 0.66 -0.40 4.05 2.04 -0.47 0.56 117.51 124.00 1a03 h ILE 38 Ca 0.04 0.00 0.07 0.00 1.00 0.00 0.00 64.86 65.98 1a03 h ILE 38 Cb 0.18 0.66 -0.07 0.00 -0.74 0.00 0.00 36.82 36.85 1a03 h ILE 38 CO -0.00 0.00 -0.01 -0.61 0.00 0.00 0.00 178.15 177.52 1a03 h GLN 39 N -0.11 0.09 0.33 2.37 -0.00 -0.49 0.23 115.11 117.52 1a03 h GLN 39 Ca 0.11 -0.01 -0.02 0.00 -0.00 0.00 0.00 58.65 58.73 1a03 h GLN 39 Cb 0.27 -0.02 0.00 0.00 0.00 0.00 0.00 27.48 27.73 1a03 h GLN 39 CO -0.25 0.06 -0.16 -0.22 0.00 0.00 0.00 178.83 178.26 1a03 h LYS 40 N 0.09 -0.42 -0.70 1.69 1.63 -0.23 0.13 116.57 118.76 1a03 h LYS 40 Ca 0.20 0.03 0.07 0.00 -0.85 0.00 0.00 60.65 60.09 1a03 h LYS 40 Cb 0.28 0.10 -0.04 0.00 -0.60 0.00 0.00 32.23 31.97 1a03 h LYS 40 CO -0.34 -0.25 0.46 0.93 -3.45 0.00 0.00 179.45 176.80 1a03 h GLU 41 N -0.48 0.67 -0.56 1.90 5.08 -0.60 0.79 114.58 121.38 1a03 h GLU 41 Ca -0.04 -0.04 -0.09 0.00 -1.00 0.00 0.00 59.36 58.19 1a03 h GLU 41 Cb 0.36 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 1a03 h GLU 41 CO 0.07 0.45 0.01 1.25 -1.00 0.00 0.00 179.01 179.79 1a03 h LEU 42 N 0.69 0.96 -0.46 1.33 5.85 -0.05 0.21 115.31 123.84 1a03 h LEU 42 Ca 0.31 -0.30 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1a03 h LEU 42 Cb 0.30 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.05 1a03 h LEU 42 CO -0.10 1.03 0.25 0.74 -0.34 0.00 0.00 178.44 180.02 1a03 h THR 43 N 0.87 1.17 -0.85 1.05 2.02 0.85 -1.72 112.91 116.29 1a03 h THR 43 Ca 0.16 -0.43 0.02 0.00 0.77 0.00 0.00 66.41 66.94 1a03 h THR 43 Cb 0.53 0.61 -0.05 0.00 -1.74 0.00 0.00 68.15 67.50 1a03 h THR 43 CO 0.03 0.18 0.55 0.40 0.37 0.00 0.00 175.52 177.04 1a03 h ILE 44 N 0.61 1.16 -3.25 3.11 1.08 -0.71 -3.47 117.51 116.04 1a03 h ILE 44 Ca 0.16 -0.38 -0.16 0.00 -0.39 0.00 0.00 64.86 64.10 1a03 h ILE 44 Cb 0.06 -0.02 0.06 0.00 -3.07 0.00 0.00 36.82 33.85 1a03 h ILE 44 CO -0.03 0.20 -0.30 0.61 -0.69 0.00 0.00 178.15 177.94 1a03 n GLY 45 N -1.33 0.24 2.10 5.37 0.00 0.71 -4.90 105.19 107.37 1a03 n GLY 45 Ca 0.10 -0.26 -0.14 0.00 0.00 0.00 0.00 46.02 45.72 1a03 n GLY 45 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1a03 n SER 46 N -0.97 5.02 -0.34 1.61 3.41 -1.25 -4.67 113.62 116.43 1a03 n SER 46 Ca -0.04 -2.38 0.04 0.00 -0.26 0.00 0.00 58.87 56.22 1a03 n SER 46 Cb 0.54 -1.27 0.19 0.00 -0.26 0.00 0.00 64.21 63.41 1a03 n SER 46 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1a03 h LYS 47 N 3.61 0.97 0.00 4.33 1.57 -1.91 0.39 116.57 125.53 1a03 h LYS 47 Ca 0.25 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1a03 h LYS 47 Cb 1.20 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 33.29 1a03 h LYS 47 CO 0.45 0.64 0.00 1.37 -0.57 0.00 0.00 179.45 181.34 1a03 h LEU 48 N 1.00 0.00 -0.97 2.94 -0.00 -2.03 0.11 115.31 116.36 1a03 h LEU 48 Ca 0.44 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 58.32 1a03 h LEU 48 Cb 0.31 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.97 1a03 h LEU 48 CO -0.22 0.00 0.00 0.00 -0.00 0.00 0.00 178.44 178.22 1a03 n GLN 49 N -2.74 1.64 -0.28 0.17 1.13 0.13 -4.69 117.38 112.74 1a03 n GLN 49 Ca -0.01 -0.96 0.10 0.00 -1.94 0.00 0.00 57.00 54.19 1a03 n GLN 49 Cb 0.12 -1.38 0.25 0.00 0.11 0.00 0.00 30.24 29.34 1a03 n GLN 49 CO 0.00 0.00 0.00 0.38 -1.44 0.00 0.00 177.06 176.00 1a03 h ASP 50 N 1.95 0.07 -0.58 1.08 2.03 -0.82 0.52 116.42 120.67 1a03 h ASP 50 Ca 0.00 0.17 0.12 0.00 -0.73 0.00 0.00 57.03 56.58 1a03 h ASP 50 Cb 0.43 0.21 -0.09 0.00 -0.83 0.00 0.00 39.33 39.05 1a03 h ASP 50 CO 0.00 -0.08 0.03 0.00 -1.03 0.00 0.00 179.24 178.17 1a03 h ALA 51 N 1.70 0.60 -0.56 4.15 0.00 -1.84 0.25 119.26 123.56 1a03 h ALA 51 Ca 0.50 0.16 -0.10 0.00 0.00 0.00 0.00 54.91 55.48 1a03 h ALA 51 Cb 0.94 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.98 1a03 h ALA 51 CO -0.57 -0.37 -0.03 0.93 0.00 0.00 0.00 179.25 179.21 1a03 h GLU 52 N 0.15 1.00 -0.47 0.00 5.08 -0.51 -1.56 114.58 118.27 1a03 h GLU 52 Ca 0.30 -0.33 0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1a03 h GLU 52 Cb 0.47 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.61 1a03 h GLU 52 CO -0.47 1.01 0.28 0.82 -1.00 0.00 0.00 179.01 179.66 1a03 h ILE 53 N 0.88 1.05 -0.02 3.13 1.08 0.13 0.17 117.51 123.95 1a03 h ILE 53 Ca 0.15 -0.19 0.02 0.00 -0.39 0.00 0.00 64.86 64.45 1a03 h ILE 53 Cb 0.58 0.44 -0.02 0.00 -3.07 0.00 0.00 36.82 34.75 1a03 h ILE 53 CO 0.03 0.10 -0.10 0.58 -0.69 0.00 0.00 178.15 178.08 1a03 h VAL 54 N 0.56 0.75 -0.61 1.67 2.07 -0.52 0.80 116.25 120.98 1a03 h VAL 54 Ca 0.19 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.77 1a03 h VAL 54 Cb 0.01 0.75 -0.05 0.00 -1.52 0.00 0.00 31.29 30.48 1a03 h VAL 54 CO -0.08 0.00 0.32 0.50 0.02 0.00 0.00 177.57 178.32 1a03 h LYS 55 N -0.16 0.57 -0.07 1.57 3.64 -0.79 0.15 116.57 121.48 1a03 h LYS 55 Ca 0.04 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.39 1a03 h LYS 55 Cb 0.21 -0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 31.90 1a03 h LYS 55 CO -0.11 0.38 0.04 1.25 -2.27 0.00 0.00 179.45 178.74 1a03 h LEU 56 N 0.59 0.09 -0.82 5.20 5.85 -0.26 0.16 115.31 126.12 1a03 h LEU 56 Ca 0.27 -0.09 -0.03 0.00 0.84 0.00 0.00 57.88 58.88 1a03 h LEU 56 Cb 0.19 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.16 1a03 h LEU 56 CO -0.19 0.15 0.40 0.24 -0.34 0.00 0.00 178.44 178.70 1a03 h MET 57 N 0.02 1.18 -0.25 1.25 2.86 -0.57 -0.75 114.93 118.67 1a03 h MET 57 Ca 0.02 -0.17 0.01 0.00 -2.06 0.00 0.00 59.70 57.50 1a03 h MET 57 Cb 0.08 -0.21 -0.01 0.00 0.06 0.00 0.00 31.60 31.51 1a03 h MET 57 CO -0.00 0.90 0.16 0.22 1.06 0.00 0.00 176.91 179.25 1a03 h ASP 58 N 1.16 0.26 -0.40 1.22 1.82 -0.42 0.13 116.42 120.19 1a03 h ASP 58 Ca 0.28 -0.00 0.07 0.00 -0.39 0.00 0.00 57.03 56.99 1a03 h ASP 58 Cb 0.11 -0.06 -0.06 0.00 0.68 0.00 0.00 39.33 40.00 1a03 h ASP 58 CO -0.04 0.19 0.03 -0.78 -1.61 0.00 0.00 179.24 177.03 1a03 h ASP 59 N 0.32 -0.11 0.49 2.28 1.82 -0.01 -1.92 116.42 119.30 1a03 h ASP 59 Ca 0.10 0.08 -0.01 0.00 -0.39 0.00 0.00 57.03 56.81 1a03 h ASP 59 Cb -0.02 0.14 -0.02 0.00 0.68 0.00 0.00 39.33 40.11 1a03 h ASP 59 CO -0.03 -0.02 -0.41 -0.07 -1.61 0.00 0.00 179.24 177.10 1a03 h LEU 60 N 0.14 -1.08 -6.39 2.28 3.38 -0.99 -3.32 115.31 109.33 1a03 h LEU 60 Ca 0.19 0.08 -0.66 0.00 0.09 0.00 0.00 57.88 57.58 1a03 h LEU 60 Cb 0.26 0.35 0.01 0.00 0.09 0.00 0.00 40.66 41.36 1a03 h LEU 60 CO -0.30 -0.58 2.59 -0.67 0.09 0.00 0.00 178.44 179.56 1a03 n ASP 61 N -5.52 3.16 -2.98 -0.43 2.03 0.44 -4.78 116.55 108.49 1a03 n ASP 61 Ca -0.11 -2.75 -0.27 0.00 0.52 0.00 0.00 54.79 52.17 1a03 n ASP 61 Cb 0.41 -1.38 -0.05 0.00 -0.72 0.00 0.00 41.12 39.38 1a03 n ASP 61 CO 0.00 0.00 0.00 -1.14 -1.92 0.00 0.00 177.20 174.14 1a03 n ARG 62 N 6.74 2.77 0.00 -0.67 3.00 -1.23 -4.62 116.66 122.65 1a03 n ARG 62 Ca 0.50 -1.66 0.00 0.00 -0.00 0.00 0.00 57.85 56.69 1a03 n ARG 62 Cb 0.40 -2.49 0.00 0.00 0.00 0.00 0.00 32.46 30.37 1a03 n ARG 62 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.63 177.90 1a03 n ASN 63 N 3.51 0.00 -2.11 6.15 0.23 -1.26 -4.76 115.26 117.02 1a03 n ASN 63 Ca 0.59 0.00 -0.08 0.00 -0.53 0.00 0.00 54.58 54.56 1a03 n ASN 63 Cb 0.33 0.00 -0.12 0.00 -2.08 0.00 0.00 39.78 37.91 1a03 n ASN 63 CO 0.00 0.00 0.00 0.29 -0.93 0.00 0.00 177.26 176.62 1a03 n LYS 64 N 0.00 1.44 -0.34 -3.83 5.02 -1.26 -4.45 118.16 114.73 1a03 n LYS 64 Ca 0.00 -0.70 0.22 0.00 -2.02 0.00 0.00 58.31 55.81 1a03 n LYS 64 Cb 0.00 -1.84 0.47 0.00 -0.02 0.00 0.00 35.03 33.64 1a03 n LYS 64 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1a03 h ASP 65 N 3.72 0.53 -0.33 4.39 1.82 -1.86 -0.21 116.42 124.47 1a03 h ASP 65 Ca 0.13 0.12 0.06 0.00 -0.39 0.00 0.00 57.03 56.95 1a03 h ASP 65 Cb 1.10 0.04 -0.06 0.00 0.68 0.00 0.00 39.33 41.09 1a03 h ASP 65 CO 0.29 0.05 -0.02 1.56 -1.61 0.00 0.00 179.24 179.52 1a03 h GLN 66 N 0.44 0.07 -2.52 0.28 7.50 -1.93 -2.95 115.11 116.00 1a03 h GLN 66 Ca 0.64 -0.00 -0.48 0.00 0.50 0.00 0.00 58.65 59.31 1a03 h GLN 66 Cb 1.49 -0.02 -0.37 0.00 0.05 0.00 0.00 27.48 28.63 1a03 h GLN 66 CO -0.40 0.05 -0.75 -1.83 -1.50 0.00 0.00 178.83 174.39 1a03 s GLU 67 N -6.19 0.33 -0.44 1.46 1.03 -0.11 -1.21 118.70 113.57 1a03 s GLU 67 Ca -0.13 -0.63 -0.22 0.00 0.03 0.00 0.00 54.97 54.02 1a03 s GLU 67 Cb 0.13 -1.03 0.03 0.00 -0.80 0.00 0.00 34.13 32.45 1a03 s GLU 67 CO 0.70 -1.08 0.71 0.08 -1.33 0.00 0.00 175.26 174.34 1a03 s VAL 68 N 1.90 4.75 0.55 1.83 1.01 0.73 -4.77 120.40 126.39 1a03 s VAL 68 Ca 0.12 0.25 0.01 0.00 0.00 0.00 0.00 61.98 62.35 1a03 s VAL 68 Cb -0.17 -4.26 0.03 0.00 0.00 0.00 0.00 36.38 31.98 1a03 s VAL 68 CO -0.25 -0.66 0.77 0.20 0.00 0.00 0.00 175.10 175.16 1a03 s ASN 69 N 2.07 5.31 0.24 3.32 0.01 -1.26 -0.56 114.94 124.06 1a03 s ASN 69 Ca 0.26 0.03 -0.06 0.00 -0.71 0.00 0.00 52.86 52.38 1a03 s ASN 69 Cb -0.13 -0.94 0.42 0.00 0.41 0.00 0.00 41.25 41.01 1a03 s ASN 69 CO 0.21 -1.12 1.70 0.15 -1.51 0.00 0.00 177.10 176.53 1a03 h PHE 70 N 0.08 0.33 -0.62 2.20 3.57 -1.95 0.33 116.94 120.88 1a03 h PHE 70 Ca -0.42 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.14 1a03 h PHE 70 Cb 1.29 -0.04 -0.03 0.00 2.79 0.00 0.00 35.95 39.96 1a03 h PHE 70 CO 0.38 -0.03 0.41 0.37 -2.23 0.00 0.00 178.31 177.21 1a03 h GLN 71 N 0.32 0.75 -0.19 1.11 5.75 -1.99 0.17 115.11 121.03 1a03 h GLN 71 Ca 0.39 -0.05 -0.21 0.00 -0.15 0.00 0.00 58.65 58.63 1a03 h GLN 71 Cb 0.63 -0.17 0.01 0.00 1.07 0.00 0.00 27.48 29.02 1a03 h GLN 71 CO -0.45 0.50 -0.71 0.93 -2.65 0.00 0.00 178.83 176.44 1a03 h GLU 72 N 0.77 0.82 -0.48 1.69 4.39 -0.81 -0.51 114.58 120.45 1a03 h GLU 72 Ca 0.24 -0.63 0.06 0.00 0.34 0.00 0.00 59.36 59.38 1a03 h GLU 72 Cb 0.02 0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 28.74 1a03 h GLU 72 CO -0.06 1.24 0.19 -0.92 -1.16 0.00 0.00 179.01 178.30 1a03 h TYR 73 N 0.57 0.34 -0.06 4.33 3.20 -0.10 0.20 116.97 125.44 1a03 h TYR 73 Ca -0.04 0.02 0.03 0.00 3.14 0.00 0.00 58.73 61.88 1a03 h TYR 73 Cb 1.34 -0.08 -0.03 0.00 1.54 0.00 0.00 36.73 39.50 1a03 h TYR 73 CO 0.08 0.13 -0.10 0.82 -1.64 0.00 0.00 178.16 177.45 1a03 h ILE 74 N 0.38 0.72 -0.84 1.81 1.08 -0.59 0.97 117.51 121.04 1a03 h ILE 74 Ca 0.22 0.00 0.10 0.00 -0.39 0.00 0.00 64.86 64.79 1a03 h ILE 74 Cb 0.21 0.72 -0.07 0.00 -3.07 0.00 0.00 36.82 34.60 1a03 h ILE 74 CO -0.21 0.00 0.49 0.74 -0.69 0.00 0.00 178.15 178.48 1a03 h THR 75 N -0.15 0.91 -0.78 -0.27 2.02 -0.45 -0.20 112.91 114.00 1a03 h THR 75 Ca 0.06 -0.28 0.04 0.00 0.77 0.00 0.00 66.41 67.00 1a03 h THR 75 Cb 0.23 0.03 -0.05 0.00 -1.74 0.00 0.00 68.15 66.62 1a03 h THR 75 CO -0.15 0.15 0.49 0.15 0.37 0.00 0.00 175.52 176.52 1a03 h PHE 76 N 0.81 0.91 -0.11 3.16 3.04 0.06 0.15 116.94 124.97 1a03 h PHE 76 Ca 0.41 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.42 1a03 h PHE 76 Cb 0.37 -0.30 -0.05 0.00 2.56 0.00 0.00 35.95 38.53 1a03 h PHE 76 CO -0.06 0.51 -0.23 1.25 -2.02 0.00 0.00 178.31 177.76 1a03 h LEU 77 N 0.94 -0.69 -0.29 0.59 6.46 0.88 0.11 115.31 123.30 1a03 h LEU 77 Ca 0.32 0.11 0.07 0.00 -0.12 0.00 0.00 57.88 58.26 1a03 h LEU 77 Cb 0.06 0.31 -0.08 0.00 -0.73 0.00 0.00 40.66 40.21 1a03 h LEU 77 CO -0.13 -0.28 -0.28 1.23 -0.62 0.00 0.00 178.44 178.36 1a03 h GLY 78 N -0.30 -0.22 0.61 3.75 0.00 -0.31 0.17 103.07 106.77 1a03 h GLY 78 Ca 0.09 0.35 0.00 0.00 0.00 0.00 0.00 47.33 47.78 1a03 h GLY 78 CO -0.28 -0.21 -0.32 0.00 0.00 0.00 0.00 176.54 175.73 1a03 h ALA 79 N 0.75 -0.65 -0.17 3.60 0.00 -0.19 0.17 119.26 122.77 1a03 h ALA 79 Ca 0.15 -0.09 0.05 0.00 0.00 0.00 0.00 54.91 55.02 1a03 h ALA 79 Cb 0.50 0.47 -0.06 0.00 0.00 0.00 0.00 17.79 18.70 1a03 h ALA 79 CO -0.45 -0.90 -0.27 1.25 0.00 0.00 0.00 179.25 178.88 1a03 h LEU 80 N -0.64 -0.84 -0.46 0.00 7.12 -0.48 0.20 115.31 120.21 1a03 h LEU 80 Ca -0.01 0.14 0.02 0.00 0.13 0.00 0.00 57.88 58.16 1a03 h LEU 80 Cb 0.60 0.37 -0.03 0.00 -0.53 0.00 0.00 40.66 41.07 1a03 h LEU 80 CO -0.09 -0.31 0.27 0.00 -0.13 0.00 0.00 178.44 178.19 1a03 h ALA 81 N 0.63 0.59 -0.76 1.25 0.00 -0.81 -1.05 119.26 119.11 1a03 h ALA 81 Ca 0.11 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1a03 h ALA 81 Cb 0.49 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1a03 h ALA 81 CO -0.35 -0.04 0.36 1.98 0.00 0.00 0.00 179.25 181.19 1a03 h MET 82 N 0.54 1.08 -0.90 0.00 1.85 0.07 -1.36 114.93 116.23 1a03 h MET 82 Ca 0.18 -0.15 0.04 0.00 -0.61 0.00 0.00 59.70 59.16 1a03 h MET 82 Cb 0.02 -0.20 -0.05 0.00 0.43 0.00 0.00 31.60 31.80 1a03 h MET 82 CO -0.09 0.84 0.58 0.82 -0.40 0.00 0.00 176.91 178.66 1a03 h ILE 83 N 1.07 1.14 0.00 1.77 5.03 -0.08 -2.36 117.51 124.09 1a03 h ILE 83 Ca 0.26 -0.38 -0.30 0.00 -0.12 0.00 0.00 64.86 64.32 1a03 h ILE 83 Cb 0.11 -0.08 -0.01 0.00 -3.03 0.00 0.00 36.82 33.81 1a03 h ILE 83 CO -0.03 0.20 1.47 -1.22 -0.68 0.00 0.00 178.15 177.89 1a03 n TYR 84 N -4.52 0.85 -0.03 1.37 4.01 -0.45 -4.64 117.16 113.74 1a03 n TYR 84 Ca 0.12 -1.67 -0.01 0.00 -0.16 0.00 0.00 57.90 56.18 1a03 n TYR 84 Cb 0.10 -1.57 0.28 0.00 -0.31 0.00 0.00 39.34 37.84 1a03 n TYR 84 CO 0.00 0.00 0.00 -0.97 -0.46 0.00 0.00 176.86 175.43 1a03 h ASN 85 N 4.98 0.56 -0.10 7.72 -0.73 -1.52 0.87 115.58 127.37 1a03 h ASN 85 Ca 0.37 -0.10 0.04 0.00 1.87 0.00 0.00 56.30 58.49 1a03 h ASN 85 Cb 0.60 -0.15 -0.06 0.00 0.27 0.00 0.00 38.32 38.98 1a03 h ASN 85 CO 0.95 0.60 -0.36 -0.08 -0.37 0.00 0.00 177.43 178.16 1a03 h GLU 86 N 0.58 -0.44 -0.45 6.67 4.22 -1.82 0.11 114.58 123.45 1a03 h GLU 86 Ca 0.13 0.03 -0.07 0.00 0.08 0.00 0.00 59.36 59.53 1a03 h GLU 86 Cb 0.29 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.62 1a03 h GLU 86 CO 0.00 -0.29 -0.02 0.00 -2.18 0.00 0.00 179.01 176.53 1a03 h ALA 87 N 0.26 1.13 0.08 2.92 0.00 -1.40 0.37 119.26 122.62 1a03 h ALA 87 Ca 0.08 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1a03 h ALA 87 Cb 0.59 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1a03 h ALA 87 CO -0.35 0.56 -0.07 1.25 0.00 0.00 0.00 179.25 180.63 1a03 h LEU 88 N 0.69 -0.20 -1.70 0.00 5.85 -0.28 -3.37 115.31 116.30 1a03 h LEU 88 Ca 0.14 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.87 1a03 h LEU 88 Cb 0.45 0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.55 1a03 h LEU 88 CO 0.02 -0.10 0.00 2.29 -0.34 0.00 0.00 178.44 180.31 1a03 n LYS 89 N -2.71 1.06 0.00 1.25 -0.00 -0.03 -5.08 118.16 112.64 1a03 n LYS 89 Ca -0.02 -1.38 0.00 0.00 -0.00 0.00 0.00 58.31 56.92 1a03 n LYS 89 Cb 0.07 -1.25 0.00 0.00 -0.00 0.00 0.00 35.03 33.85 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81