#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 -0.25 -0.04 4.33 3.07 -2.05 0.53 114.58 120.17 1psb h GLU 2 Ca 0.00 0.02 0.04 0.00 -0.50 0.00 0.00 59.36 58.91 1psb h GLU 2 Cb 0.00 0.06 -0.05 0.00 -0.84 0.00 0.00 28.75 27.92 1psb h GLU 2 CO 0.00 -0.13 -0.23 -0.07 -1.40 0.00 0.00 179.01 177.18 1psb h LEU 3 N -0.30 -0.68 -0.69 1.33 3.38 -2.05 -0.23 115.31 116.07 1psb h LEU 3 Ca -0.03 0.10 0.11 0.00 0.09 0.00 0.00 57.88 58.15 1psb h LEU 3 Cb 0.23 0.29 -0.08 0.00 0.09 0.00 0.00 40.66 41.19 1psb h LEU 3 CO 0.04 -0.29 0.30 -0.33 0.09 0.00 0.00 178.44 178.26 1psb h GLU 4 N -0.33 0.49 0.35 1.13 5.08 -1.92 0.13 114.58 119.51 1psb h GLU 4 Ca 0.07 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.39 1psb h GLU 4 Cb 0.44 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.58 1psb h GLU 4 CO -0.24 0.32 -0.17 -0.22 -1.00 0.00 0.00 179.01 177.71 1psb h LYS 5 N 0.50 -0.45 -0.15 2.33 3.11 -0.11 0.39 116.57 122.19 1psb h LYS 5 Ca 0.35 0.03 0.05 0.00 -2.81 0.00 0.00 60.65 58.27 1psb h LYS 5 Cb 0.44 0.10 -0.06 0.00 -1.00 0.00 0.00 32.23 31.71 1psb h LYS 5 CO -0.31 -0.28 -0.29 0.00 -2.81 0.00 0.00 179.45 175.76 1psb h ALA 6 N 0.14 -0.29 0.02 5.00 0.00 -0.59 -0.08 119.26 123.45 1psb h ALA 6 Ca -0.05 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.93 1psb h ALA 6 Cb 0.38 0.56 -0.05 0.00 0.00 0.00 0.00 17.79 18.68 1psb h ALA 6 CO 0.08 -0.75 -0.35 0.28 0.00 0.00 0.00 179.25 178.50 1psb h VAL 7 N -0.35 0.25 -0.47 0.00 2.07 -0.53 0.36 116.25 117.59 1psb h VAL 7 Ca 0.11 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.58 1psb h VAL 7 Cb 0.51 0.25 -0.02 0.00 -1.52 0.00 0.00 31.29 30.51 1psb h VAL 7 CO -0.35 0.00 0.09 -0.37 0.02 0.00 0.00 177.57 176.96 1psb h VAL 8 N -0.52 1.21 -0.23 2.57 -1.51 -0.71 -1.32 116.25 115.75 1psb h VAL 8 Ca 0.05 -0.78 0.02 0.00 -1.23 0.00 0.00 66.70 64.76 1psb h VAL 8 Cb 0.60 0.76 -0.02 0.00 -2.13 0.00 0.00 31.29 30.49 1psb h VAL 8 CO -0.27 0.28 0.08 0.00 -1.23 0.00 0.00 177.57 176.44 1psb h ALA 9 N 1.41 0.26 -0.06 5.19 0.00 -0.29 0.17 119.26 125.94 1psb h ALA 9 Ca 0.15 0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.12 1psb h ALA 9 Cb 0.29 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1psb h ALA 9 CO 0.00 -0.33 -0.16 -0.07 0.00 0.00 0.00 179.25 178.69 1psb h LEU 10 N 0.19 -0.48 -0.10 0.00 4.07 -0.30 0.18 115.31 118.87 1psb h LEU 10 Ca 0.10 0.08 0.03 0.00 0.08 0.00 0.00 57.88 58.17 1psb h LEU 10 Cb 0.06 0.21 -0.03 0.00 1.08 0.00 0.00 40.66 41.98 1psb h LEU 10 CO -0.10 -0.21 -0.10 0.40 -1.08 0.00 0.00 178.44 177.35 1psb h ILE 11 N -0.23 0.72 0.26 1.22 2.04 -1.03 -0.12 117.51 120.36 1psb h ILE 11 Ca 0.07 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.93 1psb h ILE 11 Cb 0.33 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 37.12 1psb h ILE 11 CO -0.20 0.00 -0.21 -0.78 0.00 0.00 0.00 178.15 176.96 1psb h ASP 12 N -0.12 -0.55 0.00 1.72 3.58 -0.22 -1.06 116.42 119.78 1psb h ASP 12 Ca 0.07 0.04 -0.00 0.00 0.42 0.00 0.00 57.03 57.57 1psb h ASP 12 Cb 0.23 0.18 0.00 0.00 1.72 0.00 0.00 39.33 41.46 1psb h ASP 12 CO -0.18 -0.32 -0.00 0.58 -2.88 0.00 0.00 179.24 176.44 1psb h VAL 13 N -0.48 1.26 -0.12 2.25 2.07 -0.93 -2.81 116.25 117.49 1psb h VAL 13 Ca -0.01 -0.77 0.05 0.00 0.82 0.00 0.00 66.70 66.78 1psb h VAL 13 Cb 0.43 1.78 -0.06 0.00 -1.52 0.00 0.00 31.29 31.92 1psb h VAL 13 CO -0.02 0.20 -0.26 0.15 0.02 0.00 0.00 177.57 177.66 1psb h PHE 14 N -0.34 -0.71 -0.29 1.57 3.57 -0.92 -1.17 116.94 118.66 1psb h PHE 14 Ca -0.00 0.03 -0.13 0.00 3.53 0.00 0.00 57.97 61.40 1psb h PHE 14 Cb 0.33 0.33 -0.01 0.00 2.79 0.00 0.00 35.95 39.39 1psb h PHE 14 CO 0.04 -0.35 -0.36 1.12 -2.23 0.00 0.00 178.31 176.53 1psb h HIS 15 N -0.34 0.77 0.17 0.41 2.07 -1.20 0.77 115.15 117.80 1psb h HIS 15 Ca 0.10 -0.21 -0.01 0.00 -2.85 0.00 0.00 60.37 57.40 1psb h HIS 15 Cb 0.48 -0.17 -0.00 0.00 2.57 0.00 0.00 27.41 30.29 1psb h HIS 15 CO -0.35 0.93 -0.09 1.96 -3.07 0.00 0.00 177.93 177.30 1psb h GLN 16 N 0.55 -0.24 -0.03 5.12 1.08 -1.24 -0.26 115.11 120.10 1psb h GLN 16 Ca 0.05 0.02 0.02 0.00 -1.45 0.00 0.00 58.65 57.29 1psb h GLN 16 Cb 0.88 0.05 -0.03 0.00 -0.05 0.00 0.00 27.48 28.34 1psb h GLN 16 CO 0.08 -0.16 -0.10 1.88 -0.95 0.00 0.00 178.83 179.58 1psb h TYR 17 N -0.24 -0.26 -0.34 2.96 -1.99 -0.83 0.22 116.97 116.48 1psb h TYR 17 Ca -0.02 0.01 0.10 0.00 2.00 0.00 0.00 58.73 60.82 1psb h TYR 17 Cb 0.20 0.12 -0.01 0.00 2.00 0.00 0.00 36.73 39.04 1psb h TYR 17 CO -0.08 -0.16 0.46 0.77 -0.00 0.00 0.00 178.16 179.15 1psb h SER 18 N -0.17 0.00 1.27 3.88 0.02 -0.74 0.53 113.55 118.35 1psb h SER 18 Ca 0.05 0.00 -0.11 0.00 -0.84 0.00 0.00 61.79 60.89 1psb h SER 18 Cb 0.23 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.76 1psb h SER 18 CO -0.13 0.00 -0.53 1.23 -1.14 0.00 0.00 176.83 176.26 1psb h GLY 19 N 0.00 0.00 0.07 -3.77 0.00 0.91 0.16 103.07 100.44 1psb h GLY 19 Ca 0.16 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.49 1psb h GLY 19 CO -0.00 0.00 -0.01 3.21 0.00 0.00 0.00 176.54 179.73 1psb h ARG 20 N 0.00 -0.04 -2.78 4.80 3.08 -0.73 -3.44 114.38 115.27 1psb h ARG 20 Ca -0.01 0.00 -0.45 0.00 0.07 0.00 0.00 59.98 59.60 1psb h ARG 20 Cb 1.31 0.01 -0.39 0.00 0.08 0.00 0.00 29.97 30.98 1psb h ARG 20 CO 0.07 0.52 -0.73 -1.21 -1.07 0.00 0.00 179.97 177.55 1psb s GLU 21 N -2.21 0.15 0.00 0.04 2.02 -1.21 -5.07 118.70 112.42 1psb s GLU 21 Ca -0.11 -0.19 0.00 0.00 0.02 0.00 0.00 54.97 54.69 1psb s GLU 21 Cb -0.01 -1.38 0.00 0.00 0.10 0.00 0.00 34.13 32.83 1psb s GLU 21 CO 0.42 -0.82 0.00 0.41 0.02 0.00 0.00 175.26 175.29 1psb n GLY 22 N 5.28 -0.36 2.59 -1.39 0.00 -1.21 -0.84 105.19 109.27 1psb n GLY 22 Ca -0.06 -0.70 -0.01 0.00 0.00 0.00 0.00 46.02 45.25 1psb n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1psb n ASP 23 N 0.00 0.40 0.00 1.61 2.03 0.25 -4.88 116.55 115.96 1psb n ASP 23 Ca 0.00 -2.08 0.00 0.00 0.52 0.00 0.00 54.79 53.23 1psb n ASP 23 Cb 0.00 -0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.36 1psb n ASP 23 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1psb n LYS 24 N -0.80 0.00 0.08 -0.67 5.02 -0.02 -3.93 118.16 117.84 1psb n LYS 24 Ca -0.03 0.00 0.13 0.00 -2.02 0.00 0.00 58.31 56.39 1psb n LYS 24 Cb 0.85 0.00 0.46 0.00 -0.02 0.00 0.00 35.03 36.32 1psb n LYS 24 CO 0.00 0.00 0.00 1.58 -0.52 0.00 0.00 177.40 178.46 1psb n HIS 25 N 0.00 0.65 -3.93 2.13 -0.00 -1.26 -4.42 115.22 108.38 1psb n HIS 25 Ca 0.00 0.20 -0.10 0.00 0.46 0.00 0.00 57.72 58.28 1psb n HIS 25 Cb 0.00 -0.82 -0.12 0.00 -0.12 0.00 0.00 29.99 28.93 1psb n HIS 25 CO 0.00 0.00 0.00 0.15 0.46 0.00 0.00 176.34 176.95 1psb s LYS 26 N -3.10 0.22 -0.16 1.57 1.02 -1.25 -1.16 119.74 116.87 1psb s LYS 26 Ca 0.10 -0.36 -0.08 0.00 0.02 0.00 0.00 55.97 55.65 1psb s LYS 26 Cb 0.13 0.08 -0.04 0.00 -0.52 0.00 0.00 37.83 37.48 1psb s LYS 26 CO 0.54 -0.04 0.12 -0.51 -0.92 0.00 0.00 175.35 174.54 1psb s LEU 27 N -0.91 4.20 0.75 3.17 1.43 0.11 -0.58 118.68 126.85 1psb s LEU 27 Ca -0.10 0.30 -0.11 0.00 -1.03 0.00 0.00 54.13 53.18 1psb s LEU 27 Cb -0.06 -2.06 0.05 0.00 0.03 0.00 0.00 46.19 44.15 1psb s LEU 27 CO -0.00 0.27 1.13 -0.75 0.23 0.00 0.00 176.35 177.23 1psb s LYS 28 N -0.21 2.41 0.29 1.70 2.20 -0.02 -0.93 119.74 125.18 1psb s LYS 28 Ca 0.10 0.26 0.03 0.00 -0.36 0.00 0.00 55.97 56.00 1psb s LYS 28 Cb -0.12 -2.00 0.62 0.00 -1.51 0.00 0.00 37.83 34.83 1psb s LYS 28 CO 0.01 -1.31 1.81 1.57 -0.36 0.00 0.00 175.35 177.07 1psb h LYS 29 N -0.84 0.88 0.28 4.03 2.10 -1.92 0.17 116.57 121.27 1psb h LYS 29 Ca -0.45 -0.05 -0.01 0.00 -2.00 0.00 0.00 60.65 58.13 1psb h LYS 29 Cb 1.29 -0.20 0.00 0.00 -0.90 0.00 0.00 32.23 32.43 1psb h LYS 29 CO 0.65 0.58 -0.13 0.66 -2.00 0.00 0.00 179.45 179.21 1psb h SER 30 N 0.91 -0.31 -0.42 7.07 4.64 -1.93 -0.13 113.55 123.38 1psb h SER 30 Ca 0.53 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.82 1psb h SER 30 Cb 0.64 0.08 -0.02 0.00 -0.31 0.00 0.00 62.40 62.80 1psb h SER 30 CO -0.31 -0.21 0.14 -0.33 -0.87 0.00 0.00 176.83 175.25 1psb h GLU 31 N -0.39 0.64 -0.03 4.77 4.39 -1.37 -1.42 114.58 121.17 1psb h GLU 31 Ca -0.04 -0.13 0.03 0.00 0.34 0.00 0.00 59.36 59.56 1psb h GLU 31 Cb 0.29 -0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 28.81 1psb h GLU 31 CO 0.06 0.62 -0.21 1.25 -1.16 0.00 0.00 179.01 179.57 1psb h LEU 32 N 0.53 -0.62 -0.25 1.33 7.12 -0.66 0.14 115.31 122.91 1psb h LEU 32 Ca 0.14 0.09 -0.03 0.00 0.13 0.00 0.00 57.88 58.21 1psb h LEU 32 Cb 0.24 0.26 -0.01 0.00 -0.53 0.00 0.00 40.66 40.62 1psb h LEU 32 CO -0.01 -0.27 0.04 0.07 -0.13 0.00 0.00 178.44 178.14 1psb h LYS 33 N -0.32 0.41 -0.44 1.25 5.09 -0.73 0.01 116.57 121.85 1psb h LYS 33 Ca 0.07 -0.11 -0.14 0.00 0.09 0.00 0.00 60.65 60.56 1psb h LYS 33 Cb 0.41 -0.05 -0.01 0.00 0.10 0.00 0.00 32.23 32.68 1psb h LYS 33 CO -0.21 0.54 -0.28 1.05 -2.09 0.00 0.00 179.45 178.45 1psb h GLU 34 N 0.22 0.95 0.07 0.07 4.11 -1.14 0.15 114.58 119.01 1psb h GLU 34 Ca 0.08 -0.44 0.02 0.00 0.07 0.00 0.00 59.36 59.09 1psb h GLU 34 Cb 0.33 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.53 1psb h GLU 34 CO 0.00 1.10 -0.24 1.25 0.07 0.00 0.00 179.01 181.20 1psb h LEU 35 N 0.80 -0.69 -0.09 3.06 5.85 -0.59 0.55 115.31 124.20 1psb h LEU 35 Ca 0.09 0.09 0.04 0.00 0.84 0.00 0.00 57.88 58.93 1psb h LEU 35 Cb 0.86 0.27 -0.04 0.00 0.37 0.00 0.00 40.66 42.12 1psb h LEU 35 CO 0.08 -0.32 -0.16 0.40 -0.34 0.00 0.00 178.44 178.10 1psb h ILE 36 N -0.41 0.59 -0.93 4.05 2.04 -0.72 0.15 117.51 122.28 1psb h ILE 36 Ca 0.04 0.00 0.22 0.00 1.00 0.00 0.00 64.86 66.12 1psb h ILE 36 Cb 0.46 0.59 -0.12 0.00 -0.74 0.00 0.00 36.82 37.01 1psb h ILE 36 CO -0.17 0.00 0.48 0.78 0.00 0.00 0.00 178.15 179.24 1psb h ASN 37 N -0.22 0.50 0.18 1.72 2.35 -0.61 0.15 115.58 119.65 1psb h ASN 37 Ca 0.08 0.14 -0.01 0.00 -0.55 0.00 0.00 56.30 55.96 1psb h ASN 37 Cb 0.33 0.07 0.00 0.00 0.05 0.00 0.00 38.32 38.78 1psb h ASN 37 CO -0.22 0.08 -0.09 0.78 -1.65 0.00 0.00 177.43 176.34 1psb h ASN 38 N 0.51 -0.20 0.55 5.81 2.35 0.42 -2.17 115.58 122.85 1psb h ASN 38 Ca 0.58 -0.33 -0.11 0.00 -0.55 0.00 0.00 56.30 55.89 1psb h ASN 38 Cb 1.05 0.05 -0.02 0.00 0.05 0.00 0.00 38.32 39.46 1psb h ASN 38 CO -0.48 0.34 -0.50 1.05 -1.65 0.00 0.00 177.43 176.18 1psb h GLU 39 N -0.86 0.00 -0.50 0.81 4.11 -0.29 -2.40 114.58 115.44 1psb h GLU 39 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.41 1psb h GLU 39 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1psb h GLU 39 CO 0.04 0.50 0.00 1.28 0.07 0.00 0.00 179.01 180.90 1psb n LEU 40 N -3.87 4.79 -0.33 3.06 4.32 0.47 -4.79 117.00 120.65 1psb n LEU 40 Ca -0.01 -2.74 0.22 0.00 -0.02 0.00 0.00 56.01 53.45 1psb n LEU 40 Cb 0.53 -0.59 0.43 0.00 -1.62 0.00 0.00 43.42 42.18 1psb n LEU 40 CO 0.40 0.71 1.06 0.77 -1.22 0.00 0.00 177.39 179.11 1psb h SER 41 N 3.34 0.35 -0.00 -1.43 4.64 -0.85 0.23 113.55 119.83 1psb h SER 41 Ca 0.00 0.20 0.00 0.00 -0.47 0.00 0.00 61.79 61.52 1psb h SER 41 Cb 1.60 0.19 0.00 0.00 -0.31 0.00 0.00 62.40 63.88 1psb h SER 41 CO 0.31 -0.17 -0.79 1.41 -0.87 0.00 0.00 176.83 176.72 1psb n HIS 42 N -5.12 0.00 -0.02 4.77 8.25 -1.26 -4.50 115.22 117.34 1psb n HIS 42 Ca 0.30 0.00 -0.21 0.00 -0.26 0.00 0.00 57.72 57.55 1psb n HIS 42 Cb 0.93 0.00 -0.14 0.00 1.12 0.00 0.00 29.99 31.91 1psb n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 1psb n PHE 43 N -1.17 1.02 -4.22 4.41 3.01 0.53 -5.00 117.46 116.04 1psb n PHE 43 Ca 0.04 0.22 -0.21 0.00 1.01 0.00 0.00 57.45 58.52 1psb n PHE 43 Cb 0.31 -1.13 -0.12 0.00 -0.01 0.00 0.00 39.48 38.53 1psb n PHE 43 CO 0.00 0.00 0.00 -1.17 1.01 0.00 0.00 176.76 176.60 1psb s LEU 44 N -6.96 2.29 0.66 4.37 2.96 0.42 -5.11 118.68 117.31 1psb s LEU 44 Ca -0.25 -0.65 -0.17 0.00 -0.22 0.00 0.00 54.13 52.84 1psb s LEU 44 Cb 0.07 -0.67 0.00 0.00 0.50 0.00 0.00 46.19 46.09 1psb s LEU 44 CO 0.73 -0.02 1.21 -1.61 -1.32 0.00 0.00 176.35 175.34 1psb s GLU 45 N -1.83 2.55 0.95 1.98 2.02 -1.26 -4.62 118.70 118.49 1psb s GLU 45 Ca 0.02 1.77 -0.11 0.00 0.02 0.00 0.00 54.97 56.67 1psb s GLU 45 Cb -0.10 -1.88 0.13 0.00 0.10 0.00 0.00 34.13 32.38 1psb s GLU 45 CO 0.03 -1.52 0.93 -0.85 0.02 0.00 0.00 175.26 173.87 1psb n GLU 46 N -2.20 -0.58 -4.15 1.61 0.28 -1.26 -5.01 120.64 109.33 1psb n GLU 46 Ca 0.13 -0.11 -0.28 0.00 -0.16 0.00 0.00 57.16 56.75 1psb n GLU 46 Cb 0.50 -2.22 -0.17 0.00 1.43 0.00 0.00 31.44 30.99 1psb n GLU 46 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 177.13 177.39 1psb s ILE 47 N -2.55 1.27 0.00 3.84 1.01 -1.26 -4.98 121.20 118.53 1psb s ILE 47 Ca 0.64 -0.47 0.00 0.00 0.00 0.00 0.00 60.65 60.82 1psb s ILE 47 Cb -0.22 -1.21 0.00 0.00 0.01 0.00 0.00 42.46 41.03 1psb s ILE 47 CO 0.61 0.40 0.00 2.29 0.00 0.00 0.00 174.94 178.24 1psb n LYS 48 N 4.57 1.99 -1.92 2.79 2.85 -1.26 -4.92 118.16 122.27 1psb n LYS 48 Ca -0.17 0.00 -0.23 0.00 -1.05 0.00 0.00 58.31 56.86 1psb n LYS 48 Cb 0.51 -0.65 -0.06 0.00 -0.65 0.00 0.00 35.03 34.18 1psb n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 1psb s GLU 49 N -1.11 2.24 0.37 -1.58 0.41 -1.26 -4.82 118.70 112.95 1psb s GLU 49 Ca 0.00 -0.32 0.18 0.00 -0.41 0.00 0.00 54.97 54.43 1psb s GLU 49 Cb 0.00 -5.04 1.17 0.00 -1.78 0.00 0.00 34.13 28.48 1psb s GLU 49 CO 0.00 -3.89 1.67 0.37 -0.49 0.00 0.00 175.26 172.92 1psb h GLN 50 N 11.29 0.27 -0.42 1.61 -0.00 -1.98 0.44 115.11 126.31 1psb h GLN 50 Ca 0.09 -0.02 0.02 0.00 -0.00 0.00 0.00 58.65 58.75 1psb h GLN 50 Cb 0.99 -0.06 -0.03 0.00 0.00 0.00 0.00 27.48 28.38 1psb h GLN 50 CO 1.16 0.18 0.25 0.93 0.00 0.00 0.00 178.83 181.34 1psb h GLU 51 N 0.28 0.48 -0.34 1.69 3.07 -1.99 0.35 114.58 118.12 1psb h GLU 51 Ca 0.74 -0.03 -0.17 0.00 -0.50 0.00 0.00 59.36 59.40 1psb h GLU 51 Cb 1.85 -0.11 -0.00 0.00 -0.84 0.00 0.00 28.75 29.65 1psb h GLU 51 CO -0.53 0.32 -0.45 0.28 -1.40 0.00 0.00 179.01 177.23 1psb h VAL 52 N 0.50 1.27 -0.44 3.13 2.07 -0.59 -0.20 116.25 121.98 1psb h VAL 52 Ca 0.17 -1.63 0.02 0.00 0.82 0.00 0.00 66.70 66.09 1psb h VAL 52 Cb 0.02 1.50 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 1psb h VAL 52 CO -0.08 0.54 0.25 -0.37 0.02 0.00 0.00 177.57 177.93 1psb h VAL 53 N 0.71 1.03 -0.46 2.57 -1.51 -0.82 0.14 116.25 117.91 1psb h VAL 53 Ca 0.04 -0.17 0.07 0.00 -1.23 0.00 0.00 66.70 65.41 1psb h VAL 53 Cb 1.05 0.48 -0.06 0.00 -2.13 0.00 0.00 31.29 30.63 1psb h VAL 53 CO 0.11 0.09 0.12 -0.78 -1.23 0.00 0.00 177.57 175.87 1psb h ASP 54 N 0.51 0.06 -0.16 4.19 3.58 -0.85 -0.46 116.42 123.29 1psb h ASP 54 Ca 0.18 0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.70 1psb h ASP 54 Cb 0.03 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.16 1psb h ASP 54 CO -0.09 0.07 0.10 0.50 -2.88 0.00 0.00 179.24 176.94 1psb h LYS 55 N 0.26 0.22 -0.70 0.28 1.63 0.28 0.16 116.57 118.70 1psb h LYS 55 Ca 0.22 -0.02 -0.07 0.00 -0.85 0.00 0.00 60.65 59.94 1psb h LYS 55 Cb 0.27 -0.05 -0.03 0.00 -0.60 0.00 0.00 32.23 31.82 1psb h LYS 55 CO -0.27 0.16 0.17 -0.39 -3.45 0.00 0.00 179.45 175.68 1psb h VAL 56 N 0.21 1.26 -0.18 2.00 -1.51 -0.60 0.96 116.25 118.39 1psb h VAL 56 Ca 0.06 -0.96 0.05 0.00 -1.23 0.00 0.00 66.70 64.62 1psb h VAL 56 Cb -0.00 0.53 -0.06 0.00 -2.13 0.00 0.00 31.29 29.63 1psb h VAL 56 CO -0.01 0.37 -0.21 -0.03 -1.23 0.00 0.00 177.57 176.46 1psb h MET 57 N 1.06 -0.23 -0.52 5.19 1.85 -0.62 -0.08 114.93 121.58 1psb h MET 57 Ca 0.22 0.02 0.09 0.00 -0.61 0.00 0.00 59.70 59.41 1psb h MET 57 Cb 0.36 0.05 -0.07 0.00 0.43 0.00 0.00 31.60 32.38 1psb h MET 57 CO 0.00 -0.15 0.13 1.49 -0.40 0.00 0.00 176.91 177.97 1psb h GLU 58 N -0.24 0.26 -0.84 0.39 4.81 -0.14 0.33 114.58 119.16 1psb h GLU 58 Ca 0.12 -0.02 0.07 0.00 -0.13 0.00 0.00 59.36 59.40 1psb h GLU 58 Cb 0.41 -0.06 -0.06 0.00 0.63 0.00 0.00 28.75 29.67 1psb h GLU 58 CO -0.32 0.17 0.51 1.15 -0.73 0.00 0.00 179.01 179.79 1psb h THR 59 N 0.27 0.99 0.02 0.32 2.02 -0.06 -2.64 112.91 113.84 1psb h THR 59 Ca 0.26 -0.31 -0.24 0.00 0.77 0.00 0.00 66.41 66.90 1psb h THR 59 Cb 0.35 0.02 -0.03 0.00 -1.74 0.00 0.00 68.15 66.74 1psb h THR 59 CO -0.32 0.16 -1.21 -0.07 0.37 0.00 0.00 175.52 174.45 1psb h LEU 60 N 0.90 0.06 -6.79 2.58 3.38 0.08 -3.44 115.31 112.08 1psb h LEU 60 Ca 0.38 -0.07 -0.59 0.00 0.09 0.00 0.00 57.88 57.69 1psb h LEU 60 Cb 0.24 -0.02 0.11 0.00 0.09 0.00 0.00 40.66 41.08 1psb h LEU 60 CO -0.20 1.06 1.65 -0.67 0.09 0.00 0.00 178.44 180.37 1psb n ASP 61 N -3.31 1.46 0.28 -0.43 2.03 0.11 -4.70 116.55 111.99 1psb n ASP 61 Ca -0.05 -2.53 0.18 0.00 0.52 0.00 0.00 54.79 52.90 1psb n ASP 61 Cb 0.98 -0.69 0.95 0.00 -0.72 0.00 0.00 41.12 41.64 1psb n ASP 61 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 1psb h SER 62 N 9.26 0.00 1.02 1.67 0.02 -1.85 -0.24 113.55 123.43 1psb h SER 62 Ca 0.30 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.25 1psb h SER 62 Cb 0.66 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.20 1psb h SER 62 CO 1.98 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 178.11 1psb h ASP 63 N 0.00 0.00 -5.05 3.07 5.19 -1.89 -3.47 116.42 114.27 1psb h ASP 63 Ca 0.03 0.00 -0.36 0.00 -0.62 0.00 0.00 57.03 56.08 1psb h ASP 63 Cb 0.29 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 39.75 1psb h ASP 63 CO -0.00 0.00 -0.53 0.61 -3.12 0.00 0.00 179.24 176.20 1psb n GLY 64 N 0.36 -0.49 0.19 2.75 0.00 -0.10 -4.85 105.19 103.05 1psb n GLY 64 Ca 0.03 0.08 0.02 0.00 0.00 0.00 0.00 46.02 46.15 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 -2.25 2.30 0.00 1.61 2.03 -1.26 -5.01 116.55 113.97 1psb n ASP 65 Ca -0.05 -2.08 0.00 0.00 0.52 0.00 0.00 54.79 53.18 1psb n ASP 65 Cb 0.56 -0.09 0.00 0.00 -0.72 0.00 0.00 41.12 40.87 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 -0.28 1.35 3.67 0.27 0.00 -1.26 -4.88 105.19 104.06 1psb n GLY 66 Ca 0.04 0.09 -0.46 0.00 0.00 0.00 0.00 46.02 45.69 1psb n GLY 66 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1psb n GLU 67 N 0.00 2.17 -3.23 1.61 -0.58 -1.26 -4.75 120.64 114.60 1psb n GLU 67 Ca 0.00 0.79 -0.40 0.00 -0.42 0.00 0.00 57.16 57.13 1psb n GLU 67 Cb 0.00 -2.57 -0.07 0.00 -0.57 0.00 0.00 31.44 28.22 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1psb s ASP 69 N 1.44 4.13 0.24 0.00 1.47 -1.26 -0.71 116.67 121.97 1psb s ASP 69 Ca 0.22 0.97 -0.08 0.00 1.18 0.00 0.00 52.55 54.84 1psb s ASP 69 Cb -0.16 -1.56 0.39 0.00 -0.34 0.00 0.00 42.92 41.25 1psb s ASP 69 CO 0.09 -2.16 1.64 0.15 0.68 0.00 0.00 175.17 175.57 1psb h PHE 70 N -1.23 -0.08 -1.00 2.11 3.04 -1.51 0.18 116.94 118.45 1psb h PHE 70 Ca -0.48 0.05 0.10 0.00 3.98 0.00 0.00 57.97 61.62 1psb h PHE 70 Cb 1.32 0.15 -0.08 0.00 2.56 0.00 0.00 35.95 39.90 1psb h PHE 70 CO 0.34 -0.23 0.64 0.37 -2.02 0.00 0.00 178.31 177.41 1psb h GLN 71 N 0.10 1.03 -0.16 1.11 5.75 -1.92 0.11 115.11 121.12 1psb h GLN 71 Ca 0.38 -0.06 -0.14 0.00 -0.15 0.00 0.00 58.65 58.68 1psb h GLN 71 Cb 0.66 -0.23 0.00 0.00 1.07 0.00 0.00 27.48 28.98 1psb h GLN 71 CO -0.64 0.68 -0.45 0.93 -2.65 0.00 0.00 178.83 176.70 1psb h GLU 72 N 1.06 0.58 -0.31 1.69 4.39 -0.99 0.19 114.58 121.19 1psb h GLU 72 Ca 0.47 -0.42 0.07 0.00 0.34 0.00 0.00 59.36 59.82 1psb h GLU 72 Cb 0.37 0.07 -0.07 0.00 -0.10 0.00 0.00 28.75 29.02 1psb h GLU 72 CO -0.23 1.04 -0.13 0.35 -1.16 0.00 0.00 179.01 178.88 1psb h PHE 73 N 0.23 -0.31 -0.94 4.33 3.57 -0.87 -1.03 116.94 121.92 1psb h PHE 73 Ca -0.01 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.55 1psb h PHE 73 Cb 1.07 0.19 -0.05 0.00 2.79 0.00 0.00 35.95 39.94 1psb h PHE 73 CO 0.10 -0.20 0.62 1.98 -2.23 0.00 0.00 178.31 178.58 1psb h MET 74 N -0.08 1.18 -0.57 1.11 4.05 -0.47 -0.44 114.93 119.71 1psb h MET 74 Ca 0.16 -0.07 0.01 0.00 -0.28 0.00 0.00 59.70 59.52 1psb h MET 74 Cb 0.32 -0.27 -0.03 0.00 -0.80 0.00 0.00 31.60 30.82 1psb h MET 74 CO -0.37 0.78 0.37 0.00 0.23 0.00 0.00 176.91 177.92 1psb h ALA 75 N 1.44 0.72 0.09 0.39 0.00 0.11 0.26 119.26 122.27 1psb h ALA 75 Ca 0.37 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.24 1psb h ALA 75 Cb -0.03 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1psb h ALA 75 CO -0.10 0.14 -0.04 0.35 0.00 0.00 0.00 179.25 179.60 1psb h PHE 76 N 0.76 -0.11 -0.66 0.00 3.57 -0.22 -1.32 116.94 118.95 1psb h PHE 76 Ca 0.21 -0.00 0.13 0.00 3.53 0.00 0.00 57.97 61.84 1psb h PHE 76 Cb -0.07 0.04 -0.09 0.00 2.79 0.00 0.00 35.95 38.61 1psb h PHE 76 CO -0.04 -0.02 0.16 0.28 -2.23 0.00 0.00 178.31 176.47 1psb h VAL 77 N -0.18 0.60 0.29 1.41 2.07 -0.85 -1.13 116.25 118.46 1psb h VAL 77 Ca -0.01 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 1psb h VAL 77 Cb 0.14 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 30.20 1psb h VAL 77 CO 0.02 0.05 -0.19 0.00 0.02 0.00 0.00 177.57 177.47 1psb h ALA 78 N 1.53 -0.46 -0.27 1.67 0.00 0.08 0.11 119.26 121.92 1psb h ALA 78 Ca 0.36 -0.09 0.01 0.00 0.00 0.00 0.00 54.91 55.19 1psb h ALA 78 Cb 0.55 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 1psb h ALA 78 CO -0.44 -0.77 0.17 0.00 0.00 0.00 0.00 179.25 178.21 1psb h MET 79 N -0.47 0.33 0.18 0.00 -0.00 -0.83 -0.23 114.93 113.92 1psb h MET 79 Ca -0.03 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.70 59.64 1psb h MET 79 Cb 0.40 -0.08 0.00 0.00 -0.00 0.00 0.00 31.60 31.93 1psb h MET 79 CO 0.02 0.22 -0.09 0.82 -0.00 0.00 0.00 176.91 177.88 1psb h ILE 80 N 0.34 0.88 -0.69 -0.10 1.08 -1.04 0.71 117.51 118.69 1psb h ILE 80 Ca 0.10 -0.28 0.00 0.00 -0.39 0.00 0.00 64.86 64.30 1psb h ILE 80 Cb -0.03 1.05 -0.03 0.00 -3.07 0.00 0.00 36.82 34.74 1psb h ILE 80 CO -0.03 0.06 0.45 0.74 -0.69 0.00 0.00 178.15 178.68 1psb h THR 81 N -0.38 1.18 -0.32 -0.27 2.02 -0.71 0.70 112.91 115.14 1psb h THR 81 Ca -0.03 -0.35 0.00 0.00 0.77 0.00 0.00 66.41 66.80 1psb h THR 81 Cb 0.29 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 66.87 1psb h THR 81 CO 0.04 0.18 0.20 0.74 0.37 0.00 0.00 175.52 177.05 1psb h THR 82 N 0.94 1.09 -0.43 3.16 2.02 -0.81 0.19 112.91 119.08 1psb h THR 82 Ca 0.25 -0.19 0.04 0.00 0.77 0.00 0.00 66.41 67.28 1psb h THR 82 Cb -0.09 0.65 -0.04 0.00 -1.74 0.00 0.00 68.15 66.93 1psb h THR 82 CO -0.05 0.09 0.21 0.00 0.37 0.00 0.00 175.52 176.13 1psb h ALA 83 N 1.10 0.53 -0.45 6.16 0.00 -0.30 -0.13 119.26 126.18 1psb h ALA 83 Ca 0.11 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1psb h ALA 83 Cb -0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1psb h ALA 83 CO -0.02 -0.15 0.28 0.00 0.00 0.00 0.00 179.25 179.35 1psb h HIS 85 N 0.60 -1.12 -0.64 0.00 6.17 -0.06 0.13 115.15 120.23 1psb h HIS 85 Ca 0.16 0.03 0.11 0.00 0.71 0.00 0.00 60.37 61.38 1psb h HIS 85 Cb -0.03 0.47 -0.08 0.00 2.52 0.00 0.00 27.41 30.29 1psb h HIS 85 CO -0.04 -0.51 0.22 0.93 0.71 0.00 0.00 177.93 179.25 1psb h GLU 86 N -0.65 0.38 -0.44 5.26 3.07 -0.86 -2.01 114.58 119.34 1psb h GLU 86 Ca 0.02 -0.02 0.04 0.00 -0.50 0.00 0.00 59.36 58.90 1psb h GLU 86 Cb 0.67 -0.09 -0.04 0.00 -0.84 0.00 0.00 28.75 28.45 1psb h GLU 86 CO -0.22 0.25 0.21 0.35 -1.40 0.00 0.00 179.01 178.20 1psb h PHE 87 N 0.39 0.38 -0.89 4.33 3.04 0.43 0.80 116.94 125.43 1psb h PHE 87 Ca 0.33 0.02 0.01 0.00 3.98 0.00 0.00 57.97 62.31 1psb h PHE 87 Cb 0.44 -0.11 -0.04 0.00 2.56 0.00 0.00 35.95 38.80 1psb h PHE 87 CO -0.18 0.19 0.59 0.74 -2.02 0.00 0.00 178.31 177.63 1psb h PHE 88 N 0.42 1.12 0.12 0.41 0.04 -0.35 -3.31 116.94 115.39 1psb h PHE 88 Ca 0.19 0.03 -0.01 0.00 2.80 0.00 0.00 57.97 60.98 1psb h PHE 88 Cb 0.11 -0.38 0.00 0.00 2.20 0.00 0.00 35.95 37.88 1psb h PHE 88 CO -0.11 0.70 -0.06 0.93 -0.60 0.00 0.00 178.31 179.17 1psb h GLU 89 N 1.20 -0.16 -4.56 1.51 5.08 -0.55 -3.38 114.58 113.73 1psb h GLU 89 Ca 0.33 0.01 -0.70 0.00 -1.00 0.00 0.00 59.36 58.00 1psb h GLU 89 Cb -0.13 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.11 1psb h GLU 89 CO -0.07 0.04 2.84 1.58 -1.00 0.00 0.00 179.01 182.40 1psb n HIS 90 N -4.87 3.88 0.00 4.33 -0.00 0.17 -5.11 115.22 113.62 1psb n HIS 90 Ca -0.04 -2.94 0.00 0.00 0.46 0.00 0.00 57.72 55.21 1psb n HIS 90 Cb 0.13 -2.58 0.00 0.00 -0.12 0.00 0.00 29.99 27.42 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19