#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1om2 n ALA 2 N 0.00 0.70 -3.86 7.54 0.00 -1.26 -2.06 120.51 121.57 1om2 n ALA 2 Ca 0.00 0.43 -0.27 0.00 0.00 0.00 0.00 53.44 53.60 1om2 n ALA 2 Cb 0.00 -2.31 0.02 0.00 0.00 0.00 0.00 19.45 17.16 1om2 n ALA 2 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1om2 n GLY 3 N 3.46 -0.38 3.19 0.00 0.00 -1.26 -4.98 105.19 105.22 1om2 n GLY 3 Ca 0.19 0.16 -0.09 0.00 0.00 0.00 0.00 46.02 46.28 1om2 n GLY 3 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1om2 s LEU 4 N -7.01 1.48 -0.35 0.99 1.98 -0.88 -5.04 118.68 109.85 1om2 s LEU 4 Ca 0.34 -0.60 -0.06 0.00 -2.89 0.00 0.00 54.13 50.91 1om2 s LEU 4 Cb -0.17 0.96 0.01 0.00 0.66 0.00 0.00 46.19 47.65 1om2 s LEU 4 CO 0.84 -0.68 0.21 -1.20 -1.89 0.00 0.00 176.35 173.63 1om2 n SER 5 N 0.13 -7.99 -4.54 3.68 7.64 -1.26 -4.40 113.62 106.89 1om2 n SER 5 Ca -0.16 1.11 -0.43 0.00 1.01 0.00 0.00 58.87 60.40 1om2 n SER 5 Cb 0.61 -5.29 -0.06 0.00 -1.01 0.00 0.00 64.21 58.47 1om2 n SER 5 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1om2 s LYS 6 N -1.97 3.38 -0.95 1.43 2.20 -1.26 -4.37 119.74 118.19 1om2 s LYS 6 Ca 0.09 -0.17 -0.06 0.00 -0.36 0.00 0.00 55.97 55.47 1om2 s LYS 6 Cb -0.02 -3.94 -0.03 0.00 -1.51 0.00 0.00 37.83 32.32 1om2 s LYS 6 CO 0.77 -1.10 0.80 1.28 -0.36 0.00 0.00 175.35 176.74 1om2 n LEU 7 N 6.63 -5.26 0.00 5.43 4.77 -1.26 -5.02 117.00 122.28 1om2 n LEU 7 Ca 0.01 -0.57 0.00 0.00 -0.03 0.00 0.00 56.01 55.42 1om2 n LEU 7 Cb 0.48 -2.99 0.00 0.00 -2.33 0.00 0.00 43.42 38.58 1om2 n LEU 7 CO 0.58 -0.22 0.05 -0.81 -1.33 0.00 0.00 177.39 175.65 1om2 n PRO 8 N -2.88 0.00 0.12 3.23 -0.04 -1.26 -4.68 135.00 129.48 1om2 n PRO 8 Ca -0.07 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.16 1om2 n PRO 8 Cb 0.58 -0.45 -0.16 0.00 -0.04 0.00 0.00 33.50 33.44 1om2 n PRO 8 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1om2 h ASP 9 N 0.00 0.73 0.00 3.54 1.82 -1.95 -3.48 116.42 117.08 1om2 h ASP 9 Ca 0.00 -0.93 0.00 0.00 -0.39 0.00 0.00 57.03 55.71 1om2 h ASP 9 Cb 0.00 -0.24 0.00 0.00 0.68 0.00 0.00 39.33 39.77 1om2 h ASP 9 CO 0.00 1.64 0.00 -0.11 -1.61 0.00 0.00 179.24 179.16 1om2 n LEU 10 N -3.82 0.00 0.08 2.28 0.00 -1.26 -4.77 117.00 109.51 1om2 n LEU 10 Ca -0.17 0.00 -0.08 0.00 0.00 0.00 0.00 56.01 55.76 1om2 n LEU 10 Cb 1.03 0.00 0.01 0.00 0.00 0.00 0.00 43.42 44.46 1om2 n LEU 10 CO 0.57 0.00 0.28 0.11 0.00 0.00 0.00 177.39 178.35 1om2 h LYS 11 N 0.64 0.21 -6.83 1.96 6.56 -1.99 -3.45 116.57 113.67 1om2 h LYS 11 Ca 0.00 -0.21 -0.48 0.00 -1.06 0.00 0.00 60.65 58.90 1om2 h LYS 11 Cb 0.00 0.06 -0.01 0.00 -0.57 0.00 0.00 32.23 31.70 1om2 h LYS 11 CO 0.00 0.93 0.36 -0.51 -2.06 0.00 0.00 179.45 178.17 1om2 s ASP 12 N -6.93 7.43 0.01 0.86 1.01 -1.26 -4.99 116.67 112.80 1om2 s ASP 12 Ca -0.03 1.93 -0.24 0.00 0.71 0.00 0.00 52.55 54.92 1om2 s ASP 12 Cb 0.10 -2.60 -0.18 0.00 1.01 0.00 0.00 42.92 41.26 1om2 s ASP 12 CO 0.82 -0.01 1.33 0.00 0.21 0.00 0.00 175.17 177.53 1om2 h ALA 13 N 3.59 0.07 -1.00 5.23 0.00 -1.99 -2.87 119.26 122.30 1om2 h ALA 13 Ca -0.46 -0.25 0.06 0.00 0.00 0.00 0.00 54.91 54.26 1om2 h ALA 13 Cb 1.20 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.91 1om2 h ALA 13 CO 0.66 -0.16 0.65 1.49 0.00 0.00 0.00 179.25 181.89 1om2 h GLU 14 N -0.30 1.17 0.00 0.00 4.57 -1.98 0.36 114.58 118.40 1om2 h GLU 14 Ca 0.01 -0.07 -0.02 0.00 -1.18 0.00 0.00 59.36 58.10 1om2 h GLU 14 Cb 0.50 -0.26 -0.00 0.00 -0.16 0.00 0.00 28.75 28.82 1om2 h GLU 14 CO 0.01 0.78 -0.11 0.00 -1.18 0.00 0.00 179.01 178.50 1om2 h ALA 15 N 1.44 1.14 0.04 2.92 0.00 -1.96 0.04 119.26 122.88 1om2 h ALA 15 Ca 0.42 -0.10 -0.31 0.00 0.00 0.00 0.00 54.91 54.92 1om2 h ALA 15 Cb 0.11 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.84 1om2 h ALA 15 CO -0.16 0.14 -1.72 0.28 0.00 0.00 0.00 179.25 177.79 1om2 h VAL 16 N 0.00 0.86 -0.06 0.00 2.07 -0.81 -3.24 116.25 115.08 1om2 h VAL 16 Ca -0.00 -2.66 -0.01 0.00 0.82 0.00 0.00 66.70 64.84 1om2 h VAL 16 Cb 0.44 2.49 -0.00 0.00 -1.52 0.00 0.00 31.29 32.69 1om2 h VAL 16 CO 0.01 0.63 -0.02 -0.61 0.02 0.00 0.00 177.57 177.61 1om2 h GLN 17 N 0.02 0.11 -0.62 1.57 5.75 0.28 0.13 115.11 122.35 1om2 h GLN 17 Ca -0.30 -0.04 0.05 0.00 -0.15 0.00 0.00 58.65 58.21 1om2 h GLN 17 Cb 2.01 -0.01 -0.05 0.00 1.07 0.00 0.00 27.48 30.50 1om2 h GLN 17 CO 0.09 0.47 0.34 1.57 -2.65 0.00 0.00 178.83 178.65 1om2 h LYS 18 N -0.25 0.63 -0.08 1.69 5.09 -1.17 -1.74 116.57 120.74 1om2 h LYS 18 Ca 0.01 -0.04 -0.04 0.00 0.09 0.00 0.00 60.65 60.67 1om2 h LYS 18 Cb 0.43 -0.14 -0.00 0.00 0.10 0.00 0.00 32.23 32.61 1om2 h LYS 18 CO 0.01 0.42 -0.11 0.35 -2.09 0.00 0.00 179.45 178.02 1om2 h PHE 19 N 0.65 0.27 -0.47 0.07 3.57 -1.57 -1.44 116.94 118.02 1om2 h PHE 19 Ca 0.27 -0.09 0.10 0.00 3.53 0.00 0.00 57.97 61.78 1om2 h PHE 19 Cb 0.14 -0.05 -0.10 0.00 2.79 0.00 0.00 35.95 38.73 1om2 h PHE 19 CO -0.08 0.69 -0.20 0.35 -2.23 0.00 0.00 178.31 176.85 1om2 h PHE 20 N -0.23 -0.48 -0.66 0.41 3.57 -0.47 0.87 116.94 119.95 1om2 h PHE 20 Ca 0.01 0.05 -0.05 0.00 3.53 0.00 0.00 57.97 61.51 1om2 h PHE 20 Cb 0.66 0.28 -0.03 0.00 2.79 0.00 0.00 35.95 39.66 1om2 h PHE 20 CO 0.10 -0.28 0.23 -0.07 -2.23 0.00 0.00 178.31 176.06 1om2 h LEU 21 N -0.09 0.93 -1.34 0.59 3.38 -1.38 -1.07 115.31 116.33 1om2 h LEU 21 Ca 0.22 -0.19 0.08 0.00 0.09 0.00 0.00 57.88 58.08 1om2 h LEU 21 Cb 0.44 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 40.89 1om2 h LEU 21 CO -0.53 0.88 0.50 -0.08 0.09 0.00 0.00 178.44 179.30 1om2 h GLU 22 N 0.94 0.75 0.24 1.13 4.81 0.21 0.06 114.58 122.72 1om2 h GLU 22 Ca 0.21 -0.05 -0.33 0.00 -0.13 0.00 0.00 59.36 59.07 1om2 h GLU 22 Cb 0.26 -0.17 0.03 0.00 0.63 0.00 0.00 28.75 29.50 1om2 h GLU 22 CO -0.01 0.50 -1.45 1.49 -0.73 0.00 0.00 179.01 178.81 1om2 h GLU 23 N 0.78 0.50 -0.36 1.92 4.57 -0.57 0.22 114.58 121.63 1om2 h GLU 23 Ca 0.34 -0.86 0.05 0.00 -1.18 0.00 0.00 59.36 57.71 1om2 h GLU 23 Cb 0.32 0.32 -0.04 0.00 -0.16 0.00 0.00 28.75 29.19 1om2 h GLU 23 CO -0.12 1.41 0.11 0.82 -1.18 0.00 0.00 179.01 180.05 1om2 h ILE 24 N 0.14 0.87 0.10 2.32 2.04 -0.74 0.17 117.51 122.40 1om2 h ILE 24 Ca -0.24 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 65.53 1om2 h ILE 24 Cb 2.14 0.60 0.00 0.00 -0.74 0.00 0.00 36.82 38.82 1om2 h ILE 24 CO 0.27 0.05 -0.05 1.56 0.00 0.00 0.00 178.15 179.97 1om2 h GLN 25 N 0.25 -0.13 -0.81 2.37 4.20 -1.05 -2.36 115.11 117.57 1om2 h GLN 25 Ca 0.17 0.01 0.15 0.00 0.06 0.00 0.00 58.65 59.03 1om2 h GLN 25 Cb 0.16 0.03 -0.09 0.00 0.30 0.00 0.00 27.48 27.88 1om2 h GLN 25 CO -0.19 0.35 0.39 1.25 -0.67 0.00 0.00 178.83 179.96 1om2 h LEU 26 N -0.73 0.43 0.39 1.46 7.12 -0.87 0.75 115.31 123.87 1om2 h LEU 26 Ca -0.01 0.10 -0.02 0.00 0.13 0.00 0.00 57.88 58.07 1om2 h LEU 26 Cb 0.55 0.04 0.00 0.00 -0.53 0.00 0.00 40.66 40.72 1om2 h LEU 26 CO 0.02 0.18 -0.19 1.23 -0.13 0.00 0.00 178.44 179.55 1om2 h GLY 27 N 0.55 -0.55 0.20 3.75 0.00 -0.69 0.12 103.07 106.46 1om2 h GLY 27 Ca 0.44 0.20 0.25 0.00 0.00 0.00 0.00 47.33 48.22 1om2 h GLY 27 CO -0.38 -0.20 0.64 0.83 0.00 0.00 0.00 176.54 177.43 1om2 h GLU 28 N -0.54 0.12 -0.26 4.80 5.08 -1.02 0.24 114.58 123.00 1om2 h GLU 28 Ca -0.05 -0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.20 1om2 h GLU 28 Cb 0.40 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.62 1om2 h GLU 28 CO 0.09 0.08 -0.24 1.49 -1.00 0.00 0.00 179.01 179.43 1om2 h GLU 29 N 0.13 0.62 -0.66 2.33 4.81 -0.60 0.19 114.58 121.40 1om2 h GLU 29 Ca 0.45 -0.32 -0.07 0.00 -0.13 0.00 0.00 59.36 59.29 1om2 h GLU 29 Cb 1.57 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.93 1om2 h GLU 29 CO -0.07 0.92 0.14 -0.07 -0.73 0.00 0.00 179.01 179.20 1om2 h LEU 30 N 0.34 1.01 -1.20 1.64 3.38 0.11 -1.62 115.31 118.96 1om2 h LEU 30 Ca 0.04 -0.22 -0.08 0.00 0.09 0.00 0.00 57.88 57.72 1om2 h LEU 30 Cb 0.80 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 1om2 h LEU 30 CO 0.06 0.98 -0.33 -0.07 0.09 0.00 0.00 178.44 179.17 1om2 h LEU 31 N 1.01 0.11 -2.82 1.67 4.07 -0.90 0.11 115.31 118.55 1om2 h LEU 31 Ca 0.21 -0.04 0.00 0.00 0.08 0.00 0.00 57.88 58.13 1om2 h LEU 31 Cb 0.38 -0.03 -0.00 0.00 1.08 0.00 0.00 40.66 42.09 1om2 h LEU 31 CO 0.00 0.45 0.02 0.00 -1.08 0.00 0.00 178.44 177.83 1om2 h ALA 32 N 1.56 1.14 0.07 1.53 0.00 0.37 0.23 119.26 124.16 1om2 h ALA 32 Ca 0.01 -0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.57 1om2 h ALA 32 Cb 0.64 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.40 1om2 h ALA 32 CO 0.05 -0.03 -2.00 0.94 0.00 0.00 0.00 179.25 178.21 1om2 n GLN 33 N -3.24 0.71 0.00 0.00 7.27 0.07 -5.01 117.38 117.18 1om2 n GLN 33 Ca -0.03 0.24 0.00 0.00 0.07 0.00 0.00 57.00 57.28 1om2 n GLN 33 Cb 0.10 -1.70 0.00 0.00 2.41 0.00 0.00 30.24 31.05 1om2 n GLN 33 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1om2 n GLY 34 N 1.89 1.16 2.42 1.69 0.00 0.15 -5.07 105.19 107.43 1om2 n GLY 34 Ca -0.29 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.37 1om2 n GLY 34 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1om2 n ASP 35 N 0.00 7.64 -0.31 1.61 -0.08 -0.48 -4.73 116.55 120.20 1om2 n ASP 35 Ca 0.00 -3.02 0.15 0.00 -1.51 0.00 0.00 54.79 50.40 1om2 n ASP 35 Cb 0.00 -1.37 0.32 0.00 2.34 0.00 0.00 41.12 42.41 1om2 n ASP 35 CO 0.00 0.00 0.00 1.88 0.12 0.00 0.00 177.20 179.20 1om2 h TYR 36 N 4.21 0.54 -0.61 -0.67 0.05 -1.88 0.36 116.97 118.96 1om2 h TYR 36 Ca 0.63 0.04 0.11 0.00 0.05 0.00 0.00 58.73 59.56 1om2 h TYR 36 Cb 0.47 -0.09 -0.08 0.00 1.01 0.00 0.00 36.73 38.04 1om2 h TYR 36 CO 1.63 -0.15 0.19 0.93 -1.05 0.00 0.00 178.16 179.71 1om2 h GLU 37 N 0.29 0.33 0.00 4.88 3.07 -2.00 0.56 114.58 121.71 1om2 h GLU 37 Ca 0.58 -0.02 -0.16 0.00 -0.50 0.00 0.00 59.36 59.26 1om2 h GLU 37 Cb 1.17 -0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 28.99 1om2 h GLU 37 CO -0.60 0.22 -0.77 0.87 -1.40 0.00 0.00 179.01 177.32 1om2 h LYS 38 N 0.34 0.00 -0.90 2.33 1.79 -1.38 -3.15 116.57 115.59 1om2 h LYS 38 Ca 0.32 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.79 1om2 h LYS 38 Cb 0.44 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 31.05 1om2 h LYS 38 CO -0.36 0.77 0.57 0.78 -1.08 0.00 0.00 179.45 180.14 1om2 h GLY 39 N 2.32 1.29 0.92 3.86 0.00 0.29 0.50 103.07 112.25 1om2 h GLY 39 Ca -0.01 -0.51 0.01 0.00 0.00 0.00 0.00 47.33 46.82 1om2 h GLY 39 CO 0.10 0.50 -0.03 -2.08 0.00 0.00 0.00 176.54 175.02 1om2 h VAL 40 N 1.23 0.91 0.13 4.60 2.07 -1.08 0.22 116.25 124.33 1om2 h VAL 40 Ca 0.33 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.84 1om2 h VAL 40 Cb -0.10 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 30.58 1om2 h VAL 40 CO -0.07 0.00 -0.06 -0.78 0.02 0.00 0.00 177.57 176.68 1om2 h ASP 41 N -0.06 -0.14 -0.43 0.57 3.58 -1.50 0.29 116.42 118.72 1om2 h ASP 41 Ca 0.01 -0.09 -0.04 0.00 0.42 0.00 0.00 57.03 57.34 1om2 h ASP 41 Cb 0.08 0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.14 1om2 h ASP 41 CO -0.03 -0.00 0.15 0.45 -2.88 0.00 0.00 179.24 176.93 1om2 h HIS 42 N -0.28 0.74 -0.18 0.28 3.86 -0.84 -0.07 115.15 118.66 1om2 h HIS 42 Ca -0.02 -0.05 -0.14 0.00 -1.16 0.00 0.00 60.37 59.00 1om2 h HIS 42 Cb 0.22 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.47 1om2 h HIS 42 CO -0.04 0.60 -0.44 1.25 0.86 0.00 0.00 177.93 180.16 1om2 h LEU 43 N 0.71 0.70 -1.25 2.43 5.85 -0.43 -2.04 115.31 121.29 1om2 h LEU 43 Ca 0.17 -0.57 0.17 0.00 0.84 0.00 0.00 57.88 58.48 1om2 h LEU 43 Cb 0.21 -0.20 -0.08 0.00 0.37 0.00 0.00 40.66 40.96 1om2 h LEU 43 CO -0.01 1.15 0.60 0.74 -0.34 0.00 0.00 178.44 180.58 1om2 h THR 44 N 0.28 0.76 -0.34 1.05 2.02 -0.10 0.11 112.91 116.69 1om2 h THR 44 Ca -0.01 -0.23 -0.03 0.00 0.77 0.00 0.00 66.41 66.92 1om2 h THR 44 Cb 1.06 0.04 -0.01 0.00 -1.74 0.00 0.00 68.15 67.50 1om2 h THR 44 CO 0.10 0.12 0.10 0.78 0.37 0.00 0.00 175.52 176.98 1om2 h ASN 45 N 0.66 0.50 -0.45 4.18 2.35 -0.81 -0.66 115.58 121.35 1om2 h ASN 45 Ca 0.50 -0.21 0.07 0.00 -0.55 0.00 0.00 56.30 56.10 1om2 h ASN 45 Cb 0.88 -0.13 -0.06 0.00 0.05 0.00 0.00 38.32 39.07 1om2 h ASN 45 CO -0.25 0.58 0.13 0.00 -1.65 0.00 0.00 177.43 176.24 1om2 h ALA 46 N 0.94 0.52 -0.57 -0.83 0.00 -0.10 -0.45 119.26 118.77 1om2 h ALA 46 Ca 0.11 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 1om2 h ALA 46 Cb 0.27 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 1om2 h ALA 46 CO -0.00 -0.27 0.24 0.82 0.00 0.00 0.00 179.25 180.04 1om2 h ILE 47 N 0.28 1.20 -0.28 0.00 5.03 -0.97 -0.31 117.51 122.45 1om2 h ILE 47 Ca 0.22 -0.62 -0.01 0.00 -0.12 0.00 0.00 64.86 64.33 1om2 h ILE 47 Cb 0.25 0.51 -0.01 0.00 -3.03 0.00 0.00 36.82 34.53 1om2 h ILE 47 CO -0.25 0.25 0.14 0.00 -0.68 0.00 0.00 178.15 177.61 1om2 h ALA 48 N 1.45 1.72 0.00 1.87 0.00 0.48 0.53 119.26 125.32 1om2 h ALA 48 Ca 0.20 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1om2 h ALA 48 Cb 0.14 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1om2 h ALA 48 CO -0.02 0.23 -1.56 1.33 0.00 0.00 0.00 179.25 179.23 1om2 n VAL 49 N -4.45 0.01 -0.09 0.00 0.24 -0.78 -4.51 118.33 108.75 1om2 n VAL 49 Ca 0.01 -0.29 -0.20 0.00 -2.04 0.00 0.00 64.34 61.82 1om2 n VAL 49 Cb 0.10 0.40 -0.12 0.00 -1.47 0.00 0.00 33.84 32.75 1om2 n VAL 49 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1om2 n GLY 51 N 1.50 0.82 2.60 0.00 0.00 0.13 -4.92 105.19 105.32 1om2 n GLY 51 Ca -0.26 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.51 1om2 n GLY 51 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1om2 n GLN 52 N -2.36 2.38 0.06 1.61 6.02 -1.26 -4.97 117.38 118.86 1om2 n GLN 52 Ca 0.00 -4.37 -0.14 0.00 -0.01 0.00 0.00 57.00 52.49 1om2 n GLN 52 Cb 0.00 -2.04 -0.07 0.00 1.02 0.00 0.00 30.24 29.15 1om2 n GLN 52 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 177.06 175.05 1om2 h PRO 53 N 3.36 -0.57 -0.81 -1.09 0.13 -1.91 -1.36 132.00 129.75 1om2 h PRO 53 Ca 0.13 0.04 0.10 0.00 -0.87 0.00 0.00 66.00 65.40 1om2 h PRO 53 Cb 0.67 0.13 -0.07 0.00 0.13 0.00 0.00 31.00 31.85 1om2 h PRO 53 CO 0.73 -0.38 0.45 1.96 -0.23 0.00 0.00 178.00 180.53 1om2 h GLN 54 N -0.59 0.73 -0.11 0.86 4.20 -1.98 0.36 115.11 118.58 1om2 h GLN 54 Ca 0.04 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1om2 h GLN 54 Cb 0.66 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 1om2 h GLN 54 CO -0.33 0.48 0.07 0.37 -0.67 0.00 0.00 178.83 178.76 1om2 h GLN 55 N 0.75 0.15 -0.51 1.46 5.75 -1.90 -1.07 115.11 119.75 1om2 h GLN 55 Ca 0.39 -0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.85 1om2 h GLN 55 Cb 0.38 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.87 1om2 h GLN 55 CO -0.26 0.10 0.19 1.25 -2.65 0.00 0.00 178.83 177.46 1om2 h LEU 56 N 0.15 0.67 -0.51 -2.39 5.85 -0.07 -1.73 115.31 117.29 1om2 h LEU 56 Ca 0.04 -0.08 -0.06 0.00 0.84 0.00 0.00 57.88 58.62 1om2 h LEU 56 Cb -0.02 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 40.82 1om2 h LEU 56 CO -0.01 0.62 0.09 -0.07 -0.34 0.00 0.00 178.44 178.72 1om2 h LEU 57 N 0.73 0.80 -0.56 2.25 3.38 0.43 0.22 115.31 122.56 1om2 h LEU 57 Ca 0.17 -0.26 -0.07 0.00 0.09 0.00 0.00 57.88 57.82 1om2 h LEU 57 Cb 0.17 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 1om2 h LEU 57 CO -0.01 0.85 0.07 0.06 0.09 0.00 0.00 178.44 179.50 1om2 h GLN 58 N 0.72 0.94 -0.53 1.13 -0.00 -0.96 -0.49 115.11 115.92 1om2 h GLN 58 Ca 0.15 -0.26 -0.01 0.00 -0.00 0.00 0.00 58.65 58.54 1om2 h GLN 58 Cb 0.39 -0.10 -0.03 0.00 -0.00 0.00 0.00 27.48 27.74 1om2 h GLN 58 CO 0.01 0.91 0.29 -0.24 -0.00 0.00 0.00 178.83 179.80 1om2 h VAL 59 N 0.83 1.16 0.03 1.86 3.04 -0.96 0.14 116.25 122.35 1om2 h VAL 59 Ca 0.17 -0.39 -0.21 0.00 -1.01 0.00 0.00 66.70 65.25 1om2 h VAL 59 Cb 0.44 0.45 -0.02 0.00 -2.01 0.00 0.00 31.29 30.14 1om2 h VAL 59 CO 0.01 0.17 -0.99 -0.07 -1.01 0.00 0.00 177.57 175.68 1om2 h LEU 60 N 0.73 0.13 -0.00 3.16 -0.00 -0.21 -2.46 115.31 116.66 1om2 h LEU 60 Ca 0.19 -0.13 -0.23 0.00 -0.00 0.00 0.00 57.88 57.70 1om2 h LEU 60 Cb 0.01 -0.04 0.02 0.00 -0.00 0.00 0.00 40.66 40.65 1om2 h LEU 60 CO -0.03 1.04 -0.91 -0.61 -0.00 0.00 0.00 178.44 177.93 1om2 h GLN 61 N 0.04 0.62 -0.71 1.13 -0.00 -0.59 -2.81 115.11 112.80 1om2 h GLN 61 Ca -0.04 -0.67 -0.04 0.00 -0.00 0.00 0.00 58.65 57.90 1om2 h GLN 61 Cb 1.71 0.19 -0.03 0.00 0.00 0.00 0.00 27.48 29.34 1om2 h GLN 61 CO 0.14 1.26 0.29 0.37 0.00 0.00 0.00 178.83 180.90 1om2 h GLN 62 N 0.26 1.05 0.02 1.69 4.15 -1.06 -3.06 115.11 118.16 1om2 h GLN 62 Ca -0.11 -0.19 -0.21 0.00 0.77 0.00 0.00 58.65 58.91 1om2 h GLN 62 Cb 1.58 -0.17 -0.02 0.00 0.21 0.00 0.00 27.48 29.07 1om2 h GLN 62 CO 0.18 0.86 -1.01 0.00 -1.93 0.00 0.00 178.83 176.93 1om2 h THR 63 N 1.01 1.67 -1.64 2.39 1.03 -1.51 -3.48 112.91 112.38 1om2 h THR 63 Ca 0.24 -3.29 0.06 0.00 -0.01 0.00 0.00 66.41 63.41 1om2 h THR 63 Cb 0.20 2.82 -0.22 0.00 -1.07 0.00 0.00 68.15 69.87 1om2 h THR 63 CO -0.02 0.94 0.49 -1.48 -0.01 0.00 0.00 175.52 175.44 1om2 s LEU 64 N -6.84 -0.42 -0.16 0.00 2.34 -1.06 -5.10 118.68 107.44 1om2 s LEU 64 Ca 0.00 0.45 -0.29 0.00 0.06 0.00 0.00 54.13 54.35 1om2 s LEU 64 Cb 0.10 1.97 -0.04 0.00 -0.56 0.00 0.00 46.19 47.66 1om2 s LEU 64 CO 0.83 -0.39 1.72 -2.16 -1.06 0.00 0.00 176.35 175.29 1om2 s PRO 65 N -1.14 3.84 -0.57 1.48 0.04 -1.26 -4.03 135.00 133.35 1om2 s PRO 65 Ca -0.03 1.90 -0.17 0.00 0.04 0.00 0.00 61.00 62.74 1om2 s PRO 65 Cb -0.00 -4.07 0.12 0.00 0.04 0.00 0.00 34.50 30.58 1om2 s PRO 65 CO 0.03 -1.26 0.60 -1.25 0.04 0.00 0.00 177.00 175.16 1om2 s PRO 66 N 4.70 3.03 0.24 0.56 0.04 -1.26 -4.91 135.00 137.40 1om2 s PRO 66 Ca 0.77 -1.56 0.04 0.00 0.04 0.00 0.00 61.00 60.28 1om2 s PRO 66 Cb -0.29 -4.29 0.26 0.00 0.04 0.00 0.00 34.50 30.21 1om2 s PRO 66 CO 0.31 -1.42 1.57 -1.00 0.04 0.00 0.00 177.00 176.50 1om2 h PRO 67 N 8.99 0.26 -0.31 0.56 0.13 -2.00 -3.19 132.00 136.44 1om2 h PRO 67 Ca -0.29 -0.17 0.04 0.00 -0.87 0.00 0.00 66.00 64.72 1om2 h PRO 67 Cb 1.09 0.02 -0.04 0.00 0.13 0.00 0.00 31.00 32.21 1om2 h PRO 67 CO 1.06 0.77 0.07 0.28 -0.23 0.00 0.00 178.00 179.95 1om2 h VAL 68 N 0.20 0.86 -0.84 1.56 2.07 -1.99 -2.04 116.25 116.08 1om2 h VAL 68 Ca -0.00 -0.06 0.21 0.00 0.82 0.00 0.00 66.70 67.66 1om2 h VAL 68 Cb 1.08 0.67 -0.14 0.00 -1.52 0.00 0.00 31.29 31.37 1om2 h VAL 68 CO 0.09 0.03 0.11 0.15 0.02 0.00 0.00 177.57 177.98 1om2 h PHE 69 N 0.18 0.14 -0.66 1.57 3.57 -1.97 0.35 116.94 120.11 1om2 h PHE 69 Ca 0.14 0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.69 1om2 h PHE 69 Cb 0.15 0.07 -0.03 0.00 2.79 0.00 0.00 35.95 38.93 1om2 h PHE 69 CO -0.17 -0.24 0.38 0.37 -2.23 0.00 0.00 178.31 176.42 1om2 h GLN 70 N 0.15 0.90 -0.05 1.11 4.15 -1.47 -0.13 115.11 119.77 1om2 h GLN 70 Ca 0.49 -0.08 -0.17 0.00 0.77 0.00 0.00 58.65 59.66 1om2 h GLN 70 Cb 0.95 -0.19 -0.01 0.00 0.21 0.00 0.00 27.48 28.44 1om2 h GLN 70 CO -0.69 0.65 -0.72 0.52 -1.93 0.00 0.00 178.83 176.66 1om2 h MET 71 N 0.92 0.26 -0.54 1.69 2.86 -0.35 -0.92 114.93 118.85 1om2 h MET 71 Ca 0.24 -0.22 -0.02 0.00 -2.06 0.00 0.00 59.70 57.64 1om2 h MET 71 Cb -0.01 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 1om2 h MET 71 CO -0.04 0.88 0.25 1.25 1.06 0.00 0.00 176.91 180.31 1om2 h LEU 72 N 0.18 0.72 -1.15 1.22 5.85 0.28 0.14 115.31 122.54 1om2 h LEU 72 Ca -0.02 -0.14 -0.08 0.00 0.84 0.00 0.00 57.88 58.48 1om2 h LEU 72 Cb 1.28 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.12 1om2 h LEU 72 CO 0.11 0.65 -0.39 -0.07 -0.34 0.00 0.00 178.44 178.41 1om2 h LEU 73 N 0.73 0.00 0.00 2.25 3.38 -0.78 -2.89 115.31 118.00 1om2 h LEU 73 Ca 0.18 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 58.01 1om2 h LEU 73 Cb 0.13 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 1om2 h LEU 73 CO -0.02 0.39 -0.82 0.00 0.09 0.00 0.00 178.44 178.07 1om2 h THR 74 N 0.00 0.98 0.32 0.22 1.03 -0.61 -3.36 112.91 111.49 1om2 h THR 74 Ca -0.00 -2.46 -0.02 0.00 -0.01 0.00 0.00 66.41 63.92 1om2 h THR 74 Cb 0.77 2.44 0.00 0.00 -1.07 0.00 0.00 68.15 70.30 1om2 h THR 74 CO 0.05 0.56 -0.15 0.11 -0.01 0.00 0.00 175.52 176.07 1om2 h LYS 75 N 0.00 -0.42 0.04 0.00 1.79 -0.52 -3.34 116.57 114.12 1om2 h LYS 75 Ca -0.05 0.03 0.02 0.00 -2.18 0.00 0.00 60.65 58.47 1om2 h LYS 75 Cb 1.53 0.09 -0.05 0.00 -1.58 0.00 0.00 32.23 32.22 1om2 h LYS 75 CO 0.08 -0.19 -0.51 -0.07 -1.08 0.00 0.00 179.45 177.67 1om2 h LEU 76 N -0.57 -1.57 -8.50 2.94 4.07 -1.70 -3.38 115.31 106.60 1om2 h LEU 76 Ca -0.04 0.17 -0.52 0.00 0.08 0.00 0.00 57.88 57.57 1om2 h LEU 76 Cb 0.42 0.59 -0.05 0.00 1.08 0.00 0.00 40.66 42.71 1om2 h LEU 76 CO 0.07 -0.53 1.26 -2.16 -1.08 0.00 0.00 178.44 176.01 1om2 s PRO 77 N -5.79 2.85 -0.17 1.13 0.04 -1.25 -4.80 135.00 127.01 1om2 s PRO 77 Ca -0.16 0.47 -0.10 0.00 0.04 0.00 0.00 61.00 61.25 1om2 s PRO 77 Cb 0.07 -4.31 -0.22 0.00 0.04 0.00 0.00 34.50 30.08 1om2 s PRO 77 CO 0.62 -2.48 0.19 2.41 0.04 0.00 0.00 177.00 177.78 1om2 n THR 78 N 7.02 1.66 0.19 1.26 -1.04 -1.26 -3.64 114.28 118.48 1om2 n THR 78 Ca 0.16 -0.45 -0.14 0.00 -2.04 0.00 0.00 64.05 61.58 1om2 n THR 78 Cb 0.51 -1.79 -0.08 0.00 -1.82 0.00 0.00 70.33 67.15 1om2 n THR 78 CO 0.00 0.00 0.00 0.40 -0.64 0.00 0.00 175.07 174.83 1om2 h ILE 79 N -0.32 0.59 -0.33 12.58 5.03 -1.97 -0.53 117.51 132.56 1om2 h ILE 79 Ca -0.45 -0.49 0.06 0.00 -0.12 0.00 0.00 64.86 63.86 1om2 h ILE 79 Cb 1.79 0.82 -0.05 0.00 -3.03 0.00 0.00 36.82 36.34 1om2 h ILE 79 CO -0.06 0.09 0.01 -1.28 -0.68 0.00 0.00 178.15 176.23 1om2 h SER 80 N -0.80 -0.11 -0.71 1.72 0.87 -1.98 -0.90 113.55 111.64 1om2 h SER 80 Ca -0.05 0.07 0.10 0.00 -1.23 0.00 0.00 61.79 60.68 1om2 h SER 80 Cb 0.53 0.12 -0.07 0.00 -0.44 0.00 0.00 62.40 62.54 1om2 h SER 80 CO 0.08 -0.02 0.35 -0.61 -0.53 0.00 0.00 176.83 176.10 1om2 h GLN 81 N 0.11 0.57 -0.73 2.24 4.15 -1.62 -2.00 115.11 117.83 1om2 h GLN 81 Ca 0.16 -0.03 -0.05 0.00 0.77 0.00 0.00 58.65 59.50 1om2 h GLN 81 Cb 0.21 -0.13 -0.03 0.00 0.21 0.00 0.00 27.48 27.74 1om2 h GLN 81 CO -0.25 0.38 0.27 0.00 -1.93 0.00 0.00 178.83 177.29 1om2 h ARG 82 N 0.59 1.10 0.11 1.69 2.47 0.21 0.67 114.38 121.23 1om2 h ARG 82 Ca 0.35 -0.21 -0.01 0.00 -1.26 0.00 0.00 59.98 58.86 1om2 h ARG 82 Cb 0.39 -0.18 0.00 0.00 -1.65 0.00 0.00 29.97 28.54 1om2 h ARG 82 CO -0.28 0.91 -0.05 0.82 0.56 0.00 0.00 179.97 181.93 1om2 h ILE 83 N 1.07 0.98 -0.59 2.04 1.08 -0.57 -2.72 117.51 118.81 1om2 h ILE 83 Ca 0.24 -0.35 0.07 0.00 -0.39 0.00 0.00 64.86 64.44 1om2 h ILE 83 Cb 0.24 1.20 -0.06 0.00 -3.07 0.00 0.00 36.82 35.13 1om2 h ILE 83 CO -0.02 0.08 0.28 0.58 -0.69 0.00 0.00 178.15 178.39 1om2 h VAL 84 N -0.31 0.88 0.00 1.67 2.07 -1.29 -0.87 116.25 118.40 1om2 h VAL 84 Ca -0.02 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.33 1om2 h VAL 84 Cb 0.25 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 30.35 1om2 h VAL 84 CO 0.03 0.09 0.00 -1.20 0.02 0.00 0.00 177.57 176.51 1om2 n SER 85 N -4.90 4.01 -1.70 0.57 7.64 0.22 -2.58 113.62 116.87 1om2 n SER 85 Ca 0.07 -2.13 -0.02 0.00 1.01 0.00 0.00 58.87 57.81 1om2 n SER 85 Cb 0.21 -0.79 0.04 0.00 -1.01 0.00 0.00 64.21 62.65 1om2 n SER 85 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1om2 n ALA 86 N 1.05 0.51 -1.23 -0.43 0.00 -0.36 -4.92 120.51 115.13 1om2 n ALA 86 Ca 0.00 -0.43 -0.36 0.00 0.00 0.00 0.00 53.44 52.65 1om2 n ALA 86 Cb 0.47 -0.55 -0.02 0.00 0.00 0.00 0.00 19.45 19.35 1om2 n ALA 86 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1om2 n GLN 87 N -0.54 2.87 0.00 0.00 -0.06 -1.05 -1.70 117.38 116.91 1om2 n GLN 87 Ca -0.10 -2.05 0.00 0.00 -2.00 0.00 0.00 57.00 52.85 1om2 n GLN 87 Cb 0.62 -2.82 0.00 0.00 -4.06 0.00 0.00 30.24 23.98 1om2 n GLN 87 CO 0.00 0.00 0.00 0.45 -0.20 0.00 0.00 177.06 177.31 1om2 n SER 88 N 4.67 0.00 -2.53 1.69 2.88 -1.26 -4.95 113.62 114.13 1om2 n SER 88 Ca 0.61 0.00 -0.36 0.00 -1.33 0.00 0.00 58.87 57.80 1om2 n SER 88 Cb 0.25 0.00 0.06 0.00 -0.75 0.00 0.00 64.21 63.77 1om2 n SER 88 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1om2 n LEU 89 N 0.00 7.36 -0.21 2.46 4.77 -0.95 -4.71 117.00 125.72 1om2 n LEU 89 Ca 0.00 -4.55 -0.07 0.00 -0.03 0.00 0.00 56.01 51.36 1om2 n LEU 89 Cb 0.00 -0.95 0.03 0.00 -2.33 0.00 0.00 43.42 40.17 1om2 n LEU 89 CO 0.00 1.64 1.02 1.23 -1.33 0.00 0.00 177.39 179.96 1om2 h GLY 90 N 2.39 0.91 -4.26 -0.72 0.00 -1.67 -3.46 103.07 96.27 1om2 h GLY 90 Ca 0.57 -0.45 -0.09 0.00 0.00 0.00 0.00 47.33 47.36 1om2 h GLY 90 CO 1.46 0.43 -0.10 1.85 0.00 0.00 0.00 176.54 180.17 1om2 s GLU 91 N -5.71 0.83 0.91 4.80 2.12 -1.26 -5.07 118.70 115.31 1om2 s GLU 91 Ca -0.13 -0.07 -0.14 0.00 0.36 0.00 0.00 54.97 55.00 1om2 s GLU 91 Cb 0.13 0.38 0.15 0.00 0.26 0.00 0.00 34.13 35.04 1om2 s GLU 91 CO 0.78 -0.25 1.20 -0.51 -0.54 0.00 0.00 175.26 175.94 1om2 s ASP 92 N -1.36 3.55 0.23 -1.70 1.01 -1.26 -5.11 116.67 112.03 1om2 s ASP 92 Ca -0.12 0.69 -0.15 0.00 0.71 0.00 0.00 52.55 53.68 1om2 s ASP 92 Cb -0.03 -1.07 0.01 0.00 1.01 0.00 0.00 42.92 42.84 1om2 s ASP 92 CO 0.05 -2.49 0.51 -0.62 0.21 0.00 0.00 175.17 172.83 1om2 s ASP 93 N -4.44 -0.15 0.01 0.27 2.15 -1.26 -5.19 116.67 108.06 1om2 s ASP 93 Ca 0.66 -0.74 0.00 0.00 0.43 0.00 0.00 52.55 52.90 1om2 s ASP 93 Cb -0.10 0.59 -0.01 0.00 -0.30 0.00 0.00 42.92 43.10 1om2 s ASP 93 CO 0.52 -1.12 -0.02 -0.69 -0.17 0.00 0.00 175.17 173.69 1om2 s VAL 94 N -3.96 0.10 0.00 1.11 1.01 -1.26 -5.31 120.40 112.10 1om2 s VAL 94 Ca 0.16 -0.53 0.00 0.00 0.00 0.00 0.00 61.98 61.61 1om2 s VAL 94 Cb -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 36.38 36.19 1om2 s VAL 94 CO 0.04 -0.27 0.13 1.21 0.00 0.00 0.00 175.10 176.21