#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1psb h GLU 2 N 0.00 1.13 -0.09 1.43 4.57 -2.05 0.11 114.58 119.69 1psb h GLU 2 Ca 0.00 -0.07 -0.01 0.00 -1.18 0.00 0.00 59.36 58.10 1psb h GLU 2 Cb 0.00 -0.26 -0.00 0.00 -0.16 0.00 0.00 28.75 28.33 1psb h GLU 2 CO 0.00 0.75 0.03 -0.07 -1.18 0.00 0.00 179.01 178.53 1psb h LEU 3 N 1.16 0.13 -0.89 1.64 3.38 -2.05 -0.41 115.31 118.27 1psb h LEU 3 Ca 0.43 -0.21 0.08 0.00 0.09 0.00 0.00 57.88 58.27 1psb h LEU 3 Cb 0.18 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 40.83 1psb h LEU 3 CO -0.18 0.31 0.55 -0.08 0.09 0.00 0.00 178.44 179.13 1psb h GLU 4 N -0.06 0.92 0.36 1.13 4.22 -1.68 0.96 114.58 120.43 1psb h GLU 4 Ca 0.03 -0.06 -0.02 0.00 0.08 0.00 0.00 59.36 59.39 1psb h GLU 4 Cb 0.22 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.27 1psb h GLU 4 CO -0.00 0.61 -0.17 -0.22 -2.18 0.00 0.00 179.01 177.05 1psb h LYS 5 N 0.95 -0.47 -0.31 1.92 1.63 -0.51 0.74 116.57 120.51 1psb h LYS 5 Ca 0.41 0.03 0.07 0.00 -0.85 0.00 0.00 60.65 60.31 1psb h LYS 5 Cb 0.28 0.11 -0.08 0.00 -0.60 0.00 0.00 32.23 31.94 1psb h LYS 5 CO -0.21 -0.24 -0.22 0.00 -3.45 0.00 0.00 179.45 175.33 1psb h ALA 6 N -0.02 -0.03 0.04 5.00 0.00 -0.78 -0.09 119.26 123.38 1psb h ALA 6 Ca -0.05 0.10 0.03 0.00 0.00 0.00 0.00 54.91 54.99 1psb h ALA 6 Cb 0.45 0.50 -0.05 0.00 0.00 0.00 0.00 17.79 18.69 1psb h ALA 6 CO 0.08 -0.62 -0.32 0.28 0.00 0.00 0.00 179.25 178.67 1psb h VAL 7 N -0.19 0.31 -0.12 0.00 2.07 -0.56 0.03 116.25 117.78 1psb h VAL 7 Ca 0.16 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.65 1psb h VAL 7 Cb 0.44 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.51 1psb h VAL 7 CO -0.43 0.00 -0.05 -0.37 0.02 0.00 0.00 177.57 176.74 1psb h VAL 8 N -0.50 1.12 -0.24 2.57 -1.51 -0.56 -0.92 116.25 116.20 1psb h VAL 8 Ca 0.05 -0.48 0.01 0.00 -1.23 0.00 0.00 66.70 65.05 1psb h VAL 8 Cb 0.56 1.08 -0.02 0.00 -2.13 0.00 0.00 31.29 30.79 1psb h VAL 8 CO -0.24 0.15 0.14 0.00 -1.23 0.00 0.00 177.57 176.40 1psb h ALA 9 N 1.78 0.30 -0.22 5.19 0.00 0.08 0.21 119.26 126.61 1psb h ALA 9 Ca 0.04 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 54.99 1psb h ALA 9 Cb 0.21 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.88 1psb h ALA 9 CO 0.01 -0.25 -0.10 -0.07 0.00 0.00 0.00 179.25 178.84 1psb h LEU 10 N 0.30 -0.34 0.13 0.00 3.38 0.26 -0.23 115.31 118.80 1psb h LEU 10 Ca 0.09 0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.14 1psb h LEU 10 Cb -0.01 0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.93 1psb h LEU 10 CO -0.04 -0.13 -0.06 0.40 0.09 0.00 0.00 178.44 178.70 1psb h ILE 11 N -0.07 0.90 -0.28 1.22 2.04 -1.10 0.56 117.51 120.78 1psb h ILE 11 Ca 0.12 -0.10 0.06 0.00 1.00 0.00 0.00 64.86 65.94 1psb h ILE 11 Cb 0.25 0.97 -0.06 0.00 -0.74 0.00 0.00 36.82 37.23 1psb h ILE 11 CO -0.26 0.03 -0.14 -0.78 0.00 0.00 0.00 178.15 176.99 1psb h ASP 12 N -0.22 -0.46 0.34 1.72 3.58 -0.26 0.46 116.42 121.58 1psb h ASP 12 Ca -0.02 0.11 -0.02 0.00 0.42 0.00 0.00 57.03 57.53 1psb h ASP 12 Cb 0.17 0.26 0.00 0.00 1.72 0.00 0.00 39.33 41.48 1psb h ASP 12 CO 0.03 -0.17 -0.16 0.58 -2.88 0.00 0.00 179.24 176.63 1psb h VAL 13 N -0.10 0.66 0.10 2.25 2.07 -1.01 -3.11 116.25 117.12 1psb h VAL 13 Ca 0.15 -0.48 0.01 0.00 0.82 0.00 0.00 66.70 67.21 1psb h VAL 13 Cb 0.32 0.90 -0.03 0.00 -1.52 0.00 0.00 31.29 30.97 1psb h VAL 13 CO -0.34 0.09 -0.19 0.15 0.02 0.00 0.00 177.57 177.30 1psb h PHE 14 N -0.73 -0.50 -0.61 1.57 3.57 -0.56 -2.79 116.94 116.88 1psb h PHE 14 Ca -0.05 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.37 1psb h PHE 14 Cb 0.50 0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.42 1psb h PHE 14 CO 0.01 -0.28 0.03 1.12 -2.23 0.00 0.00 178.31 176.96 1psb h HIS 15 N -0.37 1.16 -0.11 0.41 2.07 -1.01 0.53 115.15 117.82 1psb h HIS 15 Ca 0.03 -0.19 -0.01 0.00 -2.85 0.00 0.00 60.37 57.35 1psb h HIS 15 Cb 0.39 -0.31 -0.00 0.00 2.57 0.00 0.00 27.41 30.06 1psb h HIS 15 CO -0.19 1.01 0.04 -0.56 -3.07 0.00 0.00 177.93 175.16 1psb h GLN 16 N 0.97 0.17 0.01 5.12 3.07 -1.51 0.36 115.11 123.29 1psb h GLN 16 Ca 0.18 -0.03 0.03 0.00 0.09 0.00 0.00 58.65 58.91 1psb h GLN 16 Cb 0.53 -0.03 -0.04 0.00 0.08 0.00 0.00 27.48 28.03 1psb h GLN 16 CO 0.03 0.29 -0.19 1.88 0.09 0.00 0.00 178.83 180.92 1psb h TYR 17 N 0.02 -0.50 -0.20 0.06 -1.99 -1.27 0.96 116.97 114.05 1psb h TYR 17 Ca 0.04 0.02 0.06 0.00 2.00 0.00 0.00 58.73 60.84 1psb h TYR 17 Cb 0.18 0.22 -0.01 0.00 2.00 0.00 0.00 36.73 39.13 1psb h TYR 17 CO -0.01 -0.27 0.21 0.77 -0.00 0.00 0.00 178.16 178.85 1psb h SER 18 N -0.31 0.00 -0.03 3.88 0.02 -0.70 -0.91 113.55 115.49 1psb h SER 18 Ca 0.06 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 60.86 1psb h SER 18 Cb 0.38 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.93 1psb h SER 18 CO -0.17 0.00 -0.53 1.23 -1.14 0.00 0.00 176.83 176.21 1psb h GLY 19 N 0.00 0.47 0.81 -3.77 0.00 0.20 0.26 103.07 101.03 1psb h GLY 19 Ca 0.09 -0.75 0.01 0.00 0.00 0.00 0.00 47.33 46.68 1psb h GLY 19 CO -0.00 0.67 -0.11 3.21 0.00 0.00 0.00 176.54 180.31 1psb h ARG 20 N -0.07 -0.20 -2.90 4.80 3.08 0.46 -3.38 114.38 116.16 1psb h ARG 20 Ca -0.06 0.01 -0.50 0.00 0.07 0.00 0.00 59.98 59.51 1psb h ARG 20 Cb 1.22 0.05 -0.40 0.00 0.08 0.00 0.00 29.97 30.92 1psb h ARG 20 CO 0.11 -0.14 -0.76 -1.21 -1.07 0.00 0.00 179.97 176.90 1psb s GLU 21 N -6.15 0.13 0.00 0.04 2.02 -1.12 -5.07 118.70 108.55 1psb s GLU 21 Ca -0.14 -0.32 0.00 0.00 0.02 0.00 0.00 54.97 54.53 1psb s GLU 21 Cb 0.07 -1.46 0.00 0.00 0.10 0.00 0.00 34.13 32.84 1psb s GLU 21 CO 0.66 -0.86 0.00 0.41 0.02 0.00 0.00 175.26 175.49 1psb n GLY 22 N 5.26 -0.08 1.67 -1.39 0.00 -1.12 -2.82 105.19 106.72 1psb n GLY 22 Ca -0.06 -0.91 0.03 0.00 0.00 0.00 0.00 46.02 45.08 1psb n GLY 22 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1psb n ASP 23 N 0.00 1.22 0.00 1.61 5.75 -0.68 -4.84 116.55 119.61 1psb n ASP 23 Ca 0.00 -2.17 0.00 0.00 -0.01 0.00 0.00 54.79 52.61 1psb n ASP 23 Cb 0.00 -0.35 0.00 0.00 -1.03 0.00 0.00 41.12 39.74 1psb n ASP 23 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1psb n LYS 24 N 0.17 0.00 0.14 0.11 5.02 -0.01 -4.44 118.16 119.15 1psb n LYS 24 Ca 0.08 0.00 0.13 0.00 -2.02 0.00 0.00 58.31 56.49 1psb n LYS 24 Cb 1.05 -0.27 0.28 0.00 -0.02 0.00 0.00 35.03 36.08 1psb n LYS 24 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1psb h HIS 25 N 0.00 0.00 -3.81 2.13 3.86 -1.89 -3.40 115.15 112.04 1psb h HIS 25 Ca 0.00 0.00 -0.25 0.00 -1.16 0.00 0.00 60.37 58.96 1psb h HIS 25 Cb 0.00 0.00 -0.27 0.00 1.06 0.00 0.00 27.41 28.20 1psb h HIS 25 CO 0.00 0.00 -0.73 0.15 0.86 0.00 0.00 177.93 178.21 1psb s LYS 26 N -3.16 0.17 -0.16 2.45 1.02 -1.26 -1.17 119.74 117.63 1psb s LYS 26 Ca 0.08 -0.15 -0.13 0.00 0.02 0.00 0.00 55.97 55.79 1psb s LYS 26 Cb 0.10 -0.11 -0.05 0.00 -0.52 0.00 0.00 37.83 37.25 1psb s LYS 26 CO 0.64 0.03 0.26 -0.51 -0.92 0.00 0.00 175.35 174.85 1psb s LEU 27 N -0.26 4.25 0.97 3.17 1.43 -0.21 -3.24 118.68 124.79 1psb s LEU 27 Ca -0.02 0.47 -0.12 0.00 -1.03 0.00 0.00 54.13 53.43 1psb s LEU 27 Cb -0.02 -2.32 0.17 0.00 0.03 0.00 0.00 46.19 44.05 1psb s LEU 27 CO -0.00 0.13 1.10 -0.54 0.23 0.00 0.00 176.35 177.27 1psb s LYS 28 N 0.36 0.66 0.38 1.70 -0.14 -1.13 -1.18 119.74 120.39 1psb s LYS 28 Ca 0.15 0.50 0.05 0.00 -1.36 0.00 0.00 55.97 55.31 1psb s LYS 28 Cb -0.13 -1.77 0.77 0.00 -1.68 0.00 0.00 37.83 35.03 1psb s LYS 28 CO 0.03 -2.57 2.03 1.57 -0.76 0.00 0.00 175.35 175.65 1psb h LYS 29 N -1.78 0.67 0.26 1.68 -0.00 -1.91 0.19 116.57 115.69 1psb h LYS 29 Ca -0.53 -0.04 -0.01 0.00 -0.00 0.00 0.00 60.65 60.06 1psb h LYS 29 Cb 1.32 -0.15 0.00 0.00 -0.00 0.00 0.00 32.23 33.41 1psb h LYS 29 CO 0.58 0.44 -0.13 0.66 -0.00 0.00 0.00 179.45 181.01 1psb h SER 30 N 0.69 -0.30 -0.11 7.07 4.64 -1.93 0.13 113.55 123.74 1psb h SER 30 Ca 0.20 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.52 1psb h SER 30 Cb -0.03 0.08 -0.00 0.00 -0.31 0.00 0.00 62.40 62.14 1psb h SER 30 CO -0.05 -0.21 0.03 -0.33 -0.87 0.00 0.00 176.83 175.41 1psb h GLU 31 N -0.37 0.17 -0.63 4.77 4.39 -1.70 -1.24 114.58 119.97 1psb h GLU 31 Ca -0.04 -0.04 0.07 0.00 0.34 0.00 0.00 59.36 59.70 1psb h GLU 31 Cb 0.28 -0.02 -0.06 0.00 -0.10 0.00 0.00 28.75 28.84 1psb h GLU 31 CO 0.06 0.32 0.31 1.25 -1.16 0.00 0.00 179.01 179.79 1psb h LEU 32 N -0.01 0.42 0.58 1.33 7.12 -0.61 0.26 115.31 124.40 1psb h LEU 32 Ca 0.04 0.05 -0.02 0.00 0.13 0.00 0.00 57.88 58.07 1psb h LEU 32 Cb 0.22 -0.02 -0.02 0.00 -0.53 0.00 0.00 40.66 40.31 1psb h LEU 32 CO -0.00 0.26 -0.49 0.50 -0.13 0.00 0.00 178.44 178.58 1psb h LYS 33 N 0.56 -1.01 -0.71 1.25 3.64 -0.37 0.30 116.57 120.24 1psb h LYS 33 Ca 0.30 0.07 -0.05 0.00 -1.27 0.00 0.00 60.65 59.69 1psb h LYS 33 Cb 0.26 0.23 -0.03 0.00 -0.41 0.00 0.00 32.23 32.28 1psb h LYS 33 CO -0.23 -0.67 0.24 1.05 -2.27 0.00 0.00 179.45 177.57 1psb h GLU 34 N -1.04 1.08 -0.16 1.90 4.11 -0.77 -1.55 114.58 118.15 1psb h GLU 34 Ca -0.07 -0.21 0.05 0.00 0.07 0.00 0.00 59.36 59.20 1psb h GLU 34 Cb 0.88 -0.17 -0.06 0.00 0.50 0.00 0.00 28.75 29.90 1psb h GLU 34 CO -0.01 0.91 -0.30 1.25 0.07 0.00 0.00 179.01 180.93 1psb h LEU 35 N 1.04 -0.93 0.43 3.06 7.12 -0.38 0.16 115.31 125.82 1psb h LEU 35 Ca 0.23 0.14 -0.01 0.00 0.13 0.00 0.00 57.88 58.37 1psb h LEU 35 Cb 0.27 0.40 -0.01 0.00 -0.53 0.00 0.00 40.66 40.79 1psb h LEU 35 CO -0.01 -0.34 -0.27 0.40 -0.13 0.00 0.00 178.44 178.09 1psb h ILE 36 N -0.35 0.43 -0.09 4.05 1.08 -0.52 0.84 117.51 122.95 1psb h ILE 36 Ca 0.11 0.00 0.04 0.00 -0.39 0.00 0.00 64.86 64.62 1psb h ILE 36 Cb 0.52 0.43 -0.06 0.00 -3.07 0.00 0.00 36.82 34.64 1psb h ILE 36 CO -0.36 0.00 -0.36 0.78 -0.69 0.00 0.00 178.15 177.52 1psb h ASN 37 N -0.68 -1.11 -0.26 1.72 2.35 -1.02 0.64 115.58 117.22 1psb h ASN 37 Ca -0.05 0.15 -0.12 0.00 -0.55 0.00 0.00 56.30 55.74 1psb h ASN 37 Cb 0.56 0.46 -0.00 0.00 0.05 0.00 0.00 38.32 39.38 1psb h ASN 37 CO 0.04 -0.40 -0.30 0.78 -1.65 0.00 0.00 177.43 175.90 1psb h ASN 38 N -0.46 0.71 0.00 5.81 2.35 -0.60 -3.30 115.58 120.09 1psb h ASN 38 Ca 0.08 -0.49 0.00 0.00 -0.55 0.00 0.00 56.30 55.34 1psb h ASN 38 Cb 0.59 -0.20 0.00 0.00 0.05 0.00 0.00 38.32 38.75 1psb h ASN 38 CO -0.34 1.06 -1.76 -0.62 -1.65 0.00 0.00 177.43 174.11 1psb n GLU 39 N -4.28 0.52 -0.23 0.81 -0.58 0.28 -4.55 120.64 112.62 1psb n GLU 39 Ca -0.04 -0.15 0.06 0.00 -0.42 0.00 0.00 57.16 56.61 1psb n GLU 39 Cb 0.48 -1.40 0.16 0.00 -0.57 0.00 0.00 31.44 30.11 1psb n GLU 39 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1psb n LEU 40 N -2.08 3.04 -0.30 -4.62 7.94 0.21 -4.87 117.00 116.32 1psb n LEU 40 Ca -0.03 -2.46 0.14 0.00 -1.11 0.00 0.00 56.01 52.55 1psb n LEU 40 Cb 0.44 -0.32 0.30 0.00 0.53 0.00 0.00 43.42 44.37 1psb n LEU 40 CO 0.36 0.67 0.94 0.28 -1.11 0.00 0.00 177.39 178.53 1psb h SER 41 N 1.42 -0.03 0.54 1.96 0.02 -1.64 0.20 113.55 116.02 1psb h SER 41 Ca 0.00 0.21 -0.08 0.00 -0.84 0.00 0.00 61.79 61.07 1psb h SER 41 Cb 0.96 0.29 -0.01 0.00 0.14 0.00 0.00 62.40 63.78 1psb h SER 41 CO 0.07 -0.19 -0.40 -0.74 -1.14 0.00 0.00 176.83 174.44 1psb h HIS 42 N 0.18 0.00 0.02 3.45 -0.00 -1.92 -3.33 115.15 113.55 1psb h HIS 42 Ca 0.57 0.00 -0.35 0.00 -0.00 0.00 0.00 60.37 60.59 1psb h HIS 42 Cb 1.18 0.00 -0.05 0.00 -0.00 0.00 0.00 27.41 28.54 1psb h HIS 42 CO -0.27 0.40 -1.93 1.19 -0.00 0.00 0.00 177.93 177.31 1psb n PHE 43 N -3.85 0.60 -4.77 5.26 3.01 0.46 -4.91 117.46 113.27 1psb n PHE 43 Ca -0.01 0.22 -0.33 0.00 1.01 0.00 0.00 57.45 58.34 1psb n PHE 43 Cb 0.46 -1.07 -0.14 0.00 -0.01 0.00 0.00 39.48 38.73 1psb n PHE 43 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 1psb s LEU 44 N -7.49 2.78 0.90 4.37 1.02 0.10 -5.13 118.68 115.23 1psb s LEU 44 Ca -0.32 -0.27 -0.12 0.00 0.02 0.00 0.00 54.13 53.44 1psb s LEU 44 Cb 0.09 -1.61 0.13 0.00 0.02 0.00 0.00 46.19 44.82 1psb s LEU 44 CO 0.58 0.22 1.11 -1.61 0.02 0.00 0.00 176.35 176.67 1psb s GLU 45 N 0.03 1.23 -0.03 1.70 0.41 -1.26 -3.98 118.70 116.80 1psb s GLU 45 Ca -0.04 0.51 -0.36 0.00 -0.41 0.00 0.00 54.97 54.67 1psb s GLU 45 Cb -0.14 -1.83 -0.14 0.00 -1.78 0.00 0.00 34.13 30.23 1psb s GLU 45 CO 0.04 -2.18 1.64 -1.91 -0.49 0.00 0.00 175.26 172.36 1psb n GLU 46 N -3.79 1.67 -2.30 1.61 2.13 -1.26 -4.88 120.64 113.82 1psb n GLU 46 Ca 0.06 0.61 -0.43 0.00 0.66 0.00 0.00 57.16 58.06 1psb n GLU 46 Cb 0.57 -2.35 -0.02 0.00 0.27 0.00 0.00 31.44 29.91 1psb n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 1psb s ILE 47 N 2.28 3.93 -0.13 6.31 -1.09 -1.26 -4.87 121.20 126.36 1psb s ILE 47 Ca 0.89 1.02 -0.08 0.00 -2.23 0.00 0.00 60.65 60.24 1psb s ILE 47 Cb -0.84 -4.02 -0.04 0.00 -1.58 0.00 0.00 42.46 35.98 1psb s ILE 47 CO 0.50 -0.50 -0.08 0.50 -1.23 0.00 0.00 174.94 174.13 1psb h LYS 48 N 10.24 0.00 -4.99 2.79 3.64 -2.02 -3.44 116.57 122.80 1psb h LYS 48 Ca -0.29 0.00 -0.71 0.00 -1.27 0.00 0.00 60.65 58.39 1psb h LYS 48 Cb 1.12 0.00 -0.17 0.00 -0.41 0.00 0.00 32.23 32.77 1psb h LYS 48 CO 1.04 0.08 1.13 -1.21 -2.27 0.00 0.00 179.45 178.21 1psb s GLU 49 N -2.05 3.82 0.32 1.90 2.02 -1.26 -4.86 118.70 118.59 1psb s GLU 49 Ca -0.11 -2.08 0.08 0.00 0.02 0.00 0.00 54.97 52.88 1psb s GLU 49 Cb 0.02 -5.02 0.94 0.00 0.10 0.00 0.00 34.13 30.17 1psb s GLU 49 CO 0.19 -1.81 1.52 0.94 0.02 0.00 0.00 175.26 176.12 1psb n GLN 50 N 6.34 -0.07 0.09 1.61 7.27 -1.26 -0.35 117.38 131.00 1psb n GLN 50 Ca 0.30 1.40 0.11 0.00 0.07 0.00 0.00 57.00 58.89 1psb n GLN 50 Cb 0.46 -2.33 0.59 0.00 2.41 0.00 0.00 30.24 31.38 1psb n GLN 50 CO 0.00 0.00 0.00 0.93 0.07 0.00 0.00 177.06 178.06 1psb h GLU 51 N 0.00 0.16 -0.38 3.69 4.39 -1.98 0.21 114.58 120.66 1psb h GLU 51 Ca 0.67 -0.01 -0.05 0.00 0.34 0.00 0.00 59.36 60.31 1psb h GLU 51 Cb 1.55 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 30.15 1psb h GLU 51 CO -0.85 0.10 0.06 0.28 -1.16 0.00 0.00 179.01 177.44 1psb h VAL 52 N 0.16 1.24 -0.53 3.13 2.07 -1.11 0.25 116.25 121.47 1psb h VAL 52 Ca 0.14 -0.87 -0.06 0.00 0.82 0.00 0.00 66.70 66.73 1psb h VAL 52 Cb 0.36 1.07 -0.02 0.00 -1.52 0.00 0.00 31.29 31.17 1psb h VAL 52 CO -0.02 0.30 0.11 -0.37 0.02 0.00 0.00 177.57 177.60 1psb h VAL 53 N 0.48 1.23 -0.67 2.57 -1.51 -0.71 0.16 116.25 117.80 1psb h VAL 53 Ca 0.12 -0.85 0.09 0.00 -1.23 0.00 0.00 66.70 64.82 1psb h VAL 53 Cb 0.38 0.71 -0.07 0.00 -2.13 0.00 0.00 31.29 30.18 1psb h VAL 53 CO 0.01 0.31 0.31 -0.78 -1.23 0.00 0.00 177.57 176.19 1psb h ASP 54 N 0.79 0.39 0.06 4.19 1.82 -0.63 0.96 116.42 124.00 1psb h ASP 54 Ca 0.17 0.06 -0.00 0.00 -0.39 0.00 0.00 57.03 56.87 1psb h ASP 54 Cb 0.33 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.34 1psb h ASP 54 CO 0.00 0.23 -0.03 0.50 -1.61 0.00 0.00 179.24 178.33 1psb h LYS 55 N 0.54 -0.08 -0.21 0.28 3.64 0.58 0.13 116.57 121.46 1psb h LYS 55 Ca 0.33 0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.67 1psb h LYS 55 Cb 0.35 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.18 1psb h LYS 55 CO -0.27 0.02 -0.06 -0.39 -2.27 0.00 0.00 179.45 176.48 1psb h VAL 56 N -0.16 1.17 0.09 2.00 -1.51 0.04 0.10 116.25 117.98 1psb h VAL 56 Ca -0.01 -0.68 -0.17 0.00 -1.23 0.00 0.00 66.70 64.61 1psb h VAL 56 Cb 0.13 1.07 0.02 0.00 -2.13 0.00 0.00 31.29 30.38 1psb h VAL 56 CO 0.01 0.22 -0.70 0.00 -1.23 0.00 0.00 177.57 175.87 1psb h MET 57 N 0.31 0.32 -1.00 5.19 -0.00 -0.81 -3.30 114.93 115.64 1psb h MET 57 Ca 0.07 -0.46 0.16 0.00 -0.00 0.00 0.00 59.70 59.47 1psb h MET 57 Cb 0.30 0.16 -0.10 0.00 -0.00 0.00 0.00 31.60 31.96 1psb h MET 57 CO 0.01 1.18 0.62 1.49 -0.00 0.00 0.00 176.91 180.21 1psb h GLU 58 N -0.31 0.83 -0.85 -0.10 4.81 -0.27 0.24 114.58 118.93 1psb h GLU 58 Ca -0.11 -0.05 0.17 0.00 -0.13 0.00 0.00 59.36 59.24 1psb h GLU 58 Cb 1.50 -0.19 -0.06 0.00 0.63 0.00 0.00 28.75 30.63 1psb h GLU 58 CO 0.13 0.55 0.56 1.15 -0.73 0.00 0.00 179.01 180.67 1psb h THR 59 N 0.85 0.76 -0.37 0.32 2.02 -0.88 -0.22 112.91 115.39 1psb h THR 59 Ca 0.55 -0.17 0.00 0.00 0.77 0.00 0.00 66.41 67.56 1psb h THR 59 Cb 0.74 0.23 0.00 0.00 -1.74 0.00 0.00 68.15 67.38 1psb h THR 59 CO -0.34 0.09 0.00 0.18 0.37 0.00 0.00 175.52 175.82 1psb n LEU 60 N -4.52 3.12 -3.72 2.58 4.77 0.68 -4.90 117.00 115.01 1psb n LEU 60 Ca 0.17 -1.65 -0.42 0.00 -0.03 0.00 0.00 56.01 54.07 1psb n LEU 60 Cb 0.58 -0.24 -0.02 0.00 -2.33 0.00 0.00 43.42 41.41 1psb n LEU 60 CO 0.31 0.72 2.43 -0.67 -1.33 0.00 0.00 177.39 178.85 1psb n ASP 61 N 1.07 3.36 -0.34 -1.43 2.03 -0.09 -4.67 116.55 116.47 1psb n ASP 61 Ca 0.16 -2.78 0.22 0.00 0.52 0.00 0.00 54.79 52.90 1psb n ASP 61 Cb 0.50 -1.45 0.47 0.00 -0.72 0.00 0.00 41.12 39.92 1psb n ASP 61 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 1psb h SER 62 N 6.83 0.52 0.93 1.67 4.64 -1.89 -0.15 113.55 126.11 1psb h SER 62 Ca 0.51 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.93 1psb h SER 62 Cb 0.66 0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.78 1psb h SER 62 CO 1.90 0.08 0.00 0.44 -0.87 0.00 0.00 176.83 178.37 1psb h ASP 63 N 0.44 0.00 -4.58 4.97 3.32 -1.87 -3.46 116.42 115.24 1psb h ASP 63 Ca 0.63 0.00 -0.29 0.00 0.02 0.00 0.00 57.03 57.39 1psb h ASP 63 Cb 1.46 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.98 1psb h ASP 63 CO -0.37 0.00 -0.41 0.61 -1.72 0.00 0.00 179.24 177.35 1psb n GLY 64 N 0.24 -0.49 0.11 2.75 0.00 -0.07 -4.83 105.19 102.90 1psb n GLY 64 Ca 0.02 0.04 0.01 0.00 0.00 0.00 0.00 46.02 46.10 1psb n GLY 64 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1psb n ASP 65 N -2.01 1.94 0.00 1.61 2.03 -1.26 -5.01 116.55 113.85 1psb n ASP 65 Ca -0.08 -1.79 0.00 0.00 0.52 0.00 0.00 54.79 53.44 1psb n ASP 65 Cb 0.58 -0.03 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 1psb n ASP 65 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1psb n GLY 66 N -0.20 1.27 3.71 0.27 0.00 -1.26 -4.87 105.19 104.10 1psb n GLY 66 Ca 0.02 -0.01 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 1psb n GLY 66 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1psb n GLU 67 N 0.00 2.48 -4.38 1.61 0.28 -1.26 -4.69 120.64 114.68 1psb n GLU 67 Ca 0.00 0.89 -0.34 0.00 -0.16 0.00 0.00 57.16 57.54 1psb n GLU 67 Cb 0.00 -2.65 -0.11 0.00 1.43 0.00 0.00 31.44 30.11 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1psb s ASP 69 N -0.12 5.04 0.26 0.00 1.47 -1.26 -1.04 116.67 121.01 1psb s ASP 69 Ca 0.03 0.84 -0.02 0.00 1.18 0.00 0.00 52.55 54.58 1psb s ASP 69 Cb -0.13 -1.54 0.56 0.00 -0.34 0.00 0.00 42.92 41.47 1psb s ASP 69 CO 0.02 -1.54 1.67 0.15 0.68 0.00 0.00 175.17 176.15 1psb h PHE 70 N -0.72 0.31 -0.75 2.11 3.04 -1.51 0.14 116.94 119.57 1psb h PHE 70 Ca -0.45 0.05 0.11 0.00 3.98 0.00 0.00 57.97 61.65 1psb h PHE 70 Cb 1.29 -0.01 -0.08 0.00 2.56 0.00 0.00 35.95 39.71 1psb h PHE 70 CO 0.40 -0.13 0.37 0.37 -2.02 0.00 0.00 178.31 177.31 1psb h GLN 71 N 0.26 0.59 0.01 1.11 5.75 -1.93 0.16 115.11 121.06 1psb h GLN 71 Ca 0.47 -0.04 -0.25 0.00 -0.15 0.00 0.00 58.65 58.69 1psb h GLN 71 Cb 0.86 -0.13 0.02 0.00 1.07 0.00 0.00 27.48 29.30 1psb h GLN 71 CO -0.57 0.39 -0.97 0.93 -2.65 0.00 0.00 178.83 175.96 1psb h GLU 72 N 0.61 0.63 -0.31 1.69 4.39 -1.10 0.11 114.58 120.61 1psb h GLU 72 Ca 0.38 -0.70 0.07 0.00 0.34 0.00 0.00 59.36 59.45 1psb h GLU 72 Cb 0.43 0.20 -0.07 0.00 -0.10 0.00 0.00 28.75 29.22 1psb h GLU 72 CO -0.29 1.29 -0.16 0.35 -1.16 0.00 0.00 179.01 179.04 1psb h PHE 73 N 0.27 -0.39 -0.71 4.33 3.57 -0.98 0.39 116.94 123.42 1psb h PHE 73 Ca -0.12 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.44 1psb h PHE 73 Cb 1.64 0.22 -0.04 0.00 2.79 0.00 0.00 35.95 40.56 1psb h PHE 73 CO 0.11 -0.23 0.45 1.98 -2.23 0.00 0.00 178.31 178.39 1psb h MET 74 N -0.12 0.85 -0.56 1.11 4.05 -0.53 0.44 114.93 120.18 1psb h MET 74 Ca 0.16 -0.05 0.04 0.00 -0.28 0.00 0.00 59.70 59.57 1psb h MET 74 Cb 0.36 -0.19 -0.04 0.00 -0.80 0.00 0.00 31.60 30.92 1psb h MET 74 CO -0.38 0.56 0.31 0.00 0.23 0.00 0.00 176.91 177.63 1psb h ALA 75 N 1.30 0.72 0.21 0.39 0.00 -0.04 0.24 119.26 122.09 1psb h ALA 75 Ca 0.28 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 1psb h ALA 75 Cb 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.69 1psb h ALA 75 CO -0.11 -0.01 -0.10 0.35 0.00 0.00 0.00 179.25 179.38 1psb h PHE 76 N 0.60 -0.26 -0.73 0.00 3.04 -0.22 -2.25 116.94 117.11 1psb h PHE 76 Ca 0.24 -0.01 0.14 0.00 3.98 0.00 0.00 57.97 62.32 1psb h PHE 76 Cb 0.10 0.09 -0.10 0.00 2.56 0.00 0.00 35.95 38.60 1psb h PHE 76 CO -0.08 -0.16 0.25 0.28 -2.02 0.00 0.00 178.31 176.57 1psb h VAL 77 N -0.28 0.62 0.21 1.41 2.07 -0.60 -1.51 116.25 118.17 1psb h VAL 77 Ca -0.03 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.37 1psb h VAL 77 Cb 0.22 0.21 -0.02 0.00 -1.52 0.00 0.00 31.29 30.18 1psb h VAL 77 CO 0.05 0.07 -0.21 0.00 0.02 0.00 0.00 177.57 177.49 1psb h ALA 78 N 1.55 -0.43 -0.43 1.67 0.00 0.03 0.77 119.26 122.42 1psb h ALA 78 Ca 0.40 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 55.18 1psb h ALA 78 Cb 0.63 0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.70 1psb h ALA 78 CO -0.43 -0.77 0.01 0.00 0.00 0.00 0.00 179.25 178.06 1psb h MET 79 N -0.46 0.76 0.07 0.00 -0.00 -1.09 0.77 114.93 114.99 1psb h MET 79 Ca -0.00 -0.23 0.02 0.00 -0.00 0.00 0.00 59.70 59.48 1psb h MET 79 Cb 0.42 -0.07 -0.03 0.00 -0.00 0.00 0.00 31.60 31.92 1psb h MET 79 CO -0.05 0.82 -0.19 0.82 -0.00 0.00 0.00 176.91 178.31 1psb h ILE 80 N 0.60 0.55 -0.28 -0.10 1.08 -1.08 0.49 117.51 118.78 1psb h ILE 80 Ca 0.12 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.58 1psb h ILE 80 Cb 0.47 0.55 -0.01 0.00 -3.07 0.00 0.00 36.82 34.76 1psb h ILE 80 CO 0.02 0.00 0.12 0.74 -0.69 0.00 0.00 178.15 178.34 1psb h THR 81 N -0.35 1.16 -0.19 -0.27 2.02 -0.75 -1.71 112.91 112.82 1psb h THR 81 Ca 0.04 -0.48 0.02 0.00 0.77 0.00 0.00 66.41 66.75 1psb h THR 81 Cb 0.39 0.97 -0.02 0.00 -1.74 0.00 0.00 68.15 67.75 1psb h THR 81 CO -0.13 0.17 0.06 0.74 0.37 0.00 0.00 175.52 176.72 1psb h THR 82 N 0.31 0.94 -0.37 3.16 2.02 -0.58 0.15 112.91 118.53 1psb h THR 82 Ca 0.09 -0.05 0.04 0.00 0.77 0.00 0.00 66.41 67.27 1psb h THR 82 Cb 0.15 0.78 -0.04 0.00 -1.74 0.00 0.00 68.15 67.30 1psb h THR 82 CO -0.01 0.03 0.12 0.00 0.37 0.00 0.00 175.52 176.03 1psb h ALA 83 N 1.13 0.43 -0.44 6.16 0.00 -0.77 0.80 119.26 126.57 1psb h ALA 83 Ca 0.09 0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.06 1psb h ALA 83 Cb 0.06 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1psb h ALA 83 CO -0.10 -0.27 0.26 0.00 0.00 0.00 0.00 179.25 179.15 1psb h HIS 85 N 0.53 -0.57 -0.53 0.00 6.17 0.04 0.27 115.15 121.05 1psb h HIS 85 Ca 0.17 0.01 0.10 0.00 0.71 0.00 0.00 60.37 61.36 1psb h HIS 85 Cb 0.00 0.23 -0.08 0.00 2.52 0.00 0.00 27.41 30.08 1psb h HIS 85 CO -0.07 -0.32 0.05 0.93 0.71 0.00 0.00 177.93 179.24 1psb h GLU 86 N -0.43 0.17 0.03 5.26 5.08 -0.60 -1.39 114.58 122.70 1psb h GLU 86 Ca 0.02 -0.01 -0.21 0.00 -1.00 0.00 0.00 59.36 58.15 1psb h GLU 86 Cb 0.43 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 1psb h GLU 86 CO -0.10 0.11 -0.98 0.74 -1.00 0.00 0.00 179.01 177.78 1psb h PHE 87 N 0.17 0.22 -0.73 4.33 0.04 -0.85 0.13 116.94 120.26 1psb h PHE 87 Ca 0.27 -0.14 0.04 0.00 2.80 0.00 0.00 57.97 60.93 1psb h PHE 87 Cb 0.40 -0.02 -0.04 0.00 2.20 0.00 0.00 35.95 38.49 1psb h PHE 87 CO -0.28 1.03 0.48 0.35 -0.60 0.00 0.00 178.31 179.28 1psb h PHE 88 N 0.06 0.84 0.01 -0.55 3.57 -0.10 -1.64 116.94 119.13 1psb h PHE 88 Ca -0.05 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.47 1psb h PHE 88 Cb 1.67 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 40.13 1psb h PHE 88 CO 0.03 0.49 -0.00 0.93 -2.23 0.00 0.00 178.31 177.52 1psb h GLU 89 N 0.87 -0.01 -3.23 1.11 5.08 -1.05 -3.44 114.58 113.91 1psb h GLU 89 Ca 0.29 0.00 -0.63 0.00 -1.00 0.00 0.00 59.36 58.02 1psb h GLU 89 Cb 0.07 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 28.92 1psb h GLU 89 CO -0.08 -0.01 -0.67 -1.58 -1.00 0.00 0.00 179.01 175.67 1psb s HIS 90 N -1.65 2.75 -0.87 4.33 5.04 0.45 -5.11 115.29 120.23 1psb s HIS 90 Ca -0.00 -2.91 0.00 0.00 -1.54 0.00 0.00 55.06 50.61 1psb s HIS 90 Cb 0.00 -2.47 0.00 0.00 0.04 0.00 0.00 32.58 30.15 1psb s HIS 90 CO 0.00 -0.75 0.22 0.39 -2.34 0.00 0.00 174.74 172.26