#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 -0.08 -0.66 4.33 5.08 -2.05 0.97 114.58 122.17 1psb h GLU 2 Ca 0.00 0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.32 1psb h GLU 2 Cb 0.00 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.24 1psb h GLU 2 CO 0.00 -0.05 0.23 -0.07 -1.00 0.00 0.00 179.01 178.12 1psb h LEU 3 N -0.08 0.94 -0.71 1.33 3.38 -2.05 0.43 115.31 118.56 1psb h LEU 3 Ca 0.27 -0.19 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 1psb h LEU 3 Cb 0.51 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 1psb h LEU 3 CO -0.66 0.88 0.33 -0.33 0.09 0.00 0.00 178.44 178.76 1psb h GLU 4 N 0.95 1.03 0.32 1.13 5.08 -1.67 0.14 114.58 121.57 1psb h GLU 4 Ca 0.22 -0.16 -0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1psb h GLU 4 Cb 0.26 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1psb h GLU 4 CO -0.01 0.82 -0.21 -0.22 -1.00 0.00 0.00 179.01 178.39 1psb h LYS 5 N 1.00 -0.50 -0.28 2.33 3.11 -0.40 0.61 116.57 122.43 1psb h LYS 5 Ca 0.24 0.03 0.07 0.00 -2.81 0.00 0.00 60.65 58.18 1psb h LYS 5 Cb 0.14 0.11 -0.08 0.00 -1.00 0.00 0.00 32.23 31.41 1psb h LYS 5 CO -0.03 -0.34 -0.26 0.00 -2.81 0.00 0.00 179.45 176.02 1psb h ALA 6 N 0.12 -0.13 0.16 5.00 0.00 -0.69 -0.30 119.26 123.42 1psb h ALA 6 Ca -0.03 0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.98 1psb h ALA 6 Cb 0.44 0.55 -0.04 0.00 0.00 0.00 0.00 17.79 18.74 1psb h ALA 6 CO 0.02 -0.68 -0.32 0.28 0.00 0.00 0.00 179.25 178.56 1psb h VAL 7 N -0.25 0.33 -0.60 0.00 2.07 -0.50 0.30 116.25 117.61 1psb h VAL 7 Ca 0.15 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.64 1psb h VAL 7 Cb 0.48 0.33 -0.03 0.00 -1.52 0.00 0.00 31.29 30.55 1psb h VAL 7 CO -0.42 0.00 0.25 -0.37 0.02 0.00 0.00 177.57 177.05 1psb h VAL 8 N -0.56 1.21 0.14 2.57 -1.51 -0.56 0.37 116.25 117.90 1psb h VAL 8 Ca 0.02 -0.63 0.00 0.00 -1.23 0.00 0.00 66.70 64.86 1psb h VAL 8 Cb 0.58 0.48 -0.01 0.00 -2.13 0.00 0.00 31.29 30.20 1psb h VAL 8 CO -0.16 0.25 -0.13 0.00 -1.23 0.00 0.00 177.57 176.30 1psb h ALA 9 N 1.43 -0.26 -0.26 5.19 0.00 -0.67 0.12 119.26 124.81 1psb h ALA 9 Ca 0.21 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.13 1psb h ALA 9 Cb 0.14 0.19 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1psb h ALA 9 CO -0.02 -0.67 -0.09 -0.07 0.00 0.00 0.00 179.25 178.40 1psb h LEU 10 N -0.30 -0.32 0.20 0.00 3.38 -0.28 0.16 115.31 118.15 1psb h LEU 10 Ca 0.00 0.09 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 1psb h LEU 10 Cb 0.28 0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 1psb h LEU 10 CO -0.03 -0.12 -0.16 0.40 0.09 0.00 0.00 178.44 178.62 1psb h ILE 11 N -0.04 0.66 0.12 1.22 2.04 -0.79 -0.57 117.51 120.15 1psb h ILE 11 Ca 0.13 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.98 1psb h ILE 11 Cb 0.24 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 36.97 1psb h ILE 11 CO -0.29 0.00 -0.06 -0.78 0.00 0.00 0.00 178.15 177.02 1psb h ASP 12 N -0.37 -0.15 -0.03 1.72 3.58 -0.31 0.10 116.42 120.96 1psb h ASP 12 Ca -0.01 0.01 -0.00 0.00 0.42 0.00 0.00 57.03 57.45 1psb h ASP 12 Cb 0.33 0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.42 1psb h ASP 12 CO -0.02 -0.11 0.01 0.58 -2.88 0.00 0.00 179.24 176.83 1psb h VAL 13 N -0.17 1.14 -0.33 2.25 2.07 -0.99 -1.97 116.25 118.25 1psb h VAL 13 Ca -0.01 -0.41 0.07 0.00 0.82 0.00 0.00 66.70 67.17 1psb h VAL 13 Cb 0.14 1.35 -0.06 0.00 -1.52 0.00 0.00 31.29 31.19 1psb h VAL 13 CO 0.02 0.11 -0.10 0.15 0.02 0.00 0.00 177.57 177.78 1psb h PHE 14 N -0.11 -0.22 -0.10 1.57 3.04 -0.88 -0.62 116.94 119.61 1psb h PHE 14 Ca 0.01 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.03 1psb h PHE 14 Cb 0.17 0.15 -0.05 0.00 2.56 0.00 0.00 35.95 38.77 1psb h PHE 14 CO -0.02 -0.16 -0.23 0.45 -2.02 0.00 0.00 178.31 176.34 1psb h HIS 15 N -0.02 -0.60 0.18 0.41 3.86 -0.67 0.87 115.15 119.19 1psb h HIS 15 Ca 0.16 0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.39 1psb h HIS 15 Cb 0.27 0.28 -0.01 0.00 1.06 0.00 0.00 27.41 29.01 1psb h HIS 15 CO -0.32 -0.31 -0.13 1.96 0.86 0.00 0.00 177.93 179.99 1psb h GLN 16 N -0.30 -0.31 0.12 2.45 4.20 -0.80 0.73 115.11 121.20 1psb h GLN 16 Ca 0.09 0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.82 1psb h GLN 16 Cb 0.43 0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.29 1psb h GLN 16 CO -0.28 -0.20 -0.06 1.88 -0.67 0.00 0.00 178.83 179.50 1psb h TYR 17 N -0.32 -0.15 -0.12 2.96 -1.99 -0.86 0.82 116.97 117.30 1psb h TYR 17 Ca -0.01 -0.00 0.04 0.00 2.00 0.00 0.00 58.73 60.75 1psb h TYR 17 Cb 0.28 0.05 -0.00 0.00 2.00 0.00 0.00 36.73 39.05 1psb h TYR 17 CO -0.10 -0.06 0.19 0.77 -0.00 0.00 0.00 178.16 178.96 1psb h SER 18 N -0.20 0.00 0.13 3.88 0.02 -0.75 -0.56 113.55 116.07 1psb h SER 18 Ca -0.02 0.00 -0.23 0.00 -0.84 0.00 0.00 61.79 60.70 1psb h SER 18 Cb 0.16 0.00 0.03 0.00 0.14 0.00 0.00 62.40 62.72 1psb h SER 18 CO 0.03 0.00 -1.00 1.23 -1.14 0.00 0.00 176.83 175.95 1psb h GLY 19 N 0.00 0.50 0.97 -3.77 0.00 0.14 -0.60 103.07 100.31 1psb h GLY 19 Ca 0.06 -1.13 -0.02 0.00 0.00 0.00 0.00 47.33 46.24 1psb h GLY 19 CO -0.00 1.00 -0.22 3.21 0.00 0.00 0.00 176.54 180.53 1psb h ARG 20 N -0.08 -0.57 -2.61 4.80 3.08 0.64 -3.39 114.38 116.24 1psb h ARG 20 Ca -0.16 0.04 -0.45 0.00 0.07 0.00 0.00 59.98 59.48 1psb h ARG 20 Cb 1.74 0.13 -0.38 0.00 0.08 0.00 0.00 29.97 31.54 1psb h ARG 20 CO 0.19 -0.38 -0.72 -1.21 -1.07 0.00 0.00 179.97 176.77 1psb s GLU 21 N -6.10 0.21 0.00 0.04 2.02 -0.98 -5.10 118.70 108.79 1psb s GLU 21 Ca -0.16 -0.32 0.00 0.00 0.02 0.00 0.00 54.97 54.51 1psb s GLU 21 Cb 0.05 -1.09 0.00 0.00 0.10 0.00 0.00 34.13 33.19 1psb s GLU 21 CO 0.63 -0.96 0.00 0.41 0.02 0.00 0.00 175.26 175.37 1psb n GLY 22 N 5.28 -0.60 0.28 -1.39 0.00 -1.15 -2.02 105.19 105.58 1psb n GLY 22 Ca -0.05 -1.13 0.09 0.00 0.00 0.00 0.00 46.02 44.94 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 0.36 2.63 0.00 1.61 2.03 -0.21 -4.79 116.55 118.17 1psb n ASP 23 Ca 0.00 -3.13 0.00 0.00 0.52 0.00 0.00 54.79 52.18 1psb n ASP 23 Cb 0.00 -0.46 0.00 0.00 -0.72 0.00 0.00 41.12 39.94 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 -1.23 0.00 0.14 -0.67 5.02 -0.27 -4.21 118.16 116.94 1psb n LYS 24 Ca 0.18 0.00 0.13 0.00 -2.02 0.00 0.00 58.31 56.59 1psb n LYS 24 Cb 0.70 0.00 0.40 0.00 -0.02 0.00 0.00 35.03 36.11 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 -3.67 2.13 3.86 -1.93 -3.42 115.15 112.13 1psb h HIS 25 Ca 0.00 0.00 -0.18 0.00 -1.16 0.00 0.00 60.37 59.03 1psb h HIS 25 Cb 0.00 0.00 -0.23 0.00 1.06 0.00 0.00 27.41 28.24 1psb h HIS 25 CO 0.00 0.00 -0.61 0.15 0.86 0.00 0.00 177.93 178.33 1psb s LYS 26 N -3.19 0.28 -0.16 2.45 1.02 -1.26 -0.55 119.74 118.33 1psb s LYS 26 Ca 0.08 -0.27 -0.06 0.00 0.02 0.00 0.00 55.97 55.74 1psb s LYS 26 Cb 0.10 0.11 -0.04 0.00 -0.52 0.00 0.00 37.83 37.49 1psb s LYS 26 CO 0.57 -0.05 0.06 -0.51 -0.92 0.00 0.00 175.35 174.50 1psb s LEU 27 N -0.85 3.86 1.01 3.17 1.43 0.00 -1.05 118.68 126.26 1psb s LEU 27 Ca -0.09 0.15 -0.14 0.00 -1.03 0.00 0.00 54.13 53.02 1psb s LEU 27 Cb -0.06 -1.95 0.19 0.00 0.03 0.00 0.00 46.19 44.40 1psb s LEU 27 CO 0.00 0.25 1.12 -0.54 0.23 0.00 0.00 176.35 177.41 1psb s LYS 28 N -0.06 0.33 0.31 1.70 -0.14 -0.86 -0.97 119.74 120.05 1psb s LYS 28 Ca 0.06 0.27 0.02 0.00 -1.36 0.00 0.00 55.97 54.97 1psb s LYS 28 Cb -0.12 -1.75 0.58 0.00 -1.68 0.00 0.00 37.83 34.87 1psb s LYS 28 CO 0.01 -2.75 1.91 1.57 -0.76 0.00 0.00 175.35 175.34 1psb h LYS 29 N -1.90 0.93 0.09 1.68 2.10 -1.89 0.22 116.57 117.80 1psb h LYS 29 Ca -0.51 -0.06 0.01 0.00 -2.00 0.00 0.00 60.65 58.09 1psb h LYS 29 Cb 1.32 -0.21 -0.02 0.00 -0.90 0.00 0.00 32.23 32.42 1psb h LYS 29 CO 0.54 0.62 -0.13 0.66 -2.00 0.00 0.00 179.45 179.14 1psb h SER 30 N 0.96 -0.35 -0.33 7.07 4.64 -1.92 0.23 113.55 123.86 1psb h SER 30 Ca 0.39 0.04 -0.04 0.00 -0.47 0.00 0.00 61.79 61.70 1psb h SER 30 Cb 0.25 0.13 -0.01 0.00 -0.31 0.00 0.00 62.40 62.46 1psb h SER 30 CO -0.15 -0.19 0.04 -0.33 -0.87 0.00 0.00 176.83 175.33 1psb h GLU 31 N -0.26 0.55 -0.33 4.77 4.39 -1.56 -1.86 114.58 120.28 1psb h GLU 31 Ca 0.02 -0.16 0.05 0.00 0.34 0.00 0.00 59.36 59.61 1psb h GLU 31 Cb 0.27 -0.06 -0.05 0.00 -0.10 0.00 0.00 28.75 28.81 1psb h GLU 31 CO -0.06 0.65 0.06 1.25 -1.16 0.00 0.00 179.01 179.75 1psb h LEU 32 N 0.38 -0.01 0.54 1.33 7.12 -0.51 0.14 115.31 124.29 1psb h LEU 32 Ca 0.10 0.06 -0.02 0.00 0.13 0.00 0.00 57.88 58.15 1psb h LEU 32 Cb 0.38 0.08 -0.02 0.00 -0.53 0.00 0.00 40.66 40.57 1psb h LEU 32 CO 0.01 0.03 -0.47 0.50 -0.13 0.00 0.00 178.44 178.38 1psb h LYS 33 N 0.17 -0.96 -0.46 1.25 3.64 -0.73 0.83 116.57 120.31 1psb h LYS 33 Ca 0.16 0.07 -0.06 0.00 -1.27 0.00 0.00 60.65 59.55 1psb h LYS 33 Cb 0.18 0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 32.20 1psb h LYS 33 CO -0.22 -0.64 0.07 1.05 -2.27 0.00 0.00 179.45 177.44 1psb h GLU 34 N -1.00 0.76 -0.06 1.90 4.11 -1.07 0.14 114.58 119.36 1psb h GLU 34 Ca -0.06 -0.21 0.03 0.00 0.07 0.00 0.00 59.36 59.19 1psb h GLU 34 Cb 0.86 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.98 1psb h GLU 34 CO -0.03 0.78 -0.14 1.25 0.07 0.00 0.00 179.01 180.94 1psb h LEU 35 N 0.62 -0.41 0.07 3.06 5.85 -0.69 0.11 115.31 123.92 1psb h LEU 35 Ca 0.14 0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.92 1psb h LEU 35 Cb 0.39 0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.61 1psb h LEU 35 CO 0.01 -0.19 -0.03 0.40 -0.34 0.00 0.00 178.44 178.29 1psb h ILE 36 N -0.20 0.98 -0.84 4.05 5.03 -0.54 0.16 117.51 126.15 1psb h ILE 36 Ca 0.07 -0.16 0.15 0.00 -0.12 0.00 0.00 64.86 64.79 1psb h ILE 36 Cb 0.29 1.09 -0.09 0.00 -3.03 0.00 0.00 36.82 35.08 1psb h ILE 36 CO -0.18 0.04 0.42 0.78 -0.68 0.00 0.00 178.15 178.53 1psb h ASN 37 N -0.17 0.49 -0.43 1.72 2.35 -0.74 0.24 115.58 119.05 1psb h ASN 37 Ca -0.01 0.10 -0.06 0.00 -0.55 0.00 0.00 56.30 55.77 1psb h ASN 37 Cb 0.14 0.02 -0.02 0.00 0.05 0.00 0.00 38.32 38.51 1psb h ASN 37 CO 0.02 0.20 0.02 -1.13 -1.65 0.00 0.00 177.43 174.88 1psb h ASN 38 N 0.59 0.72 0.14 5.81 -0.73 -0.30 -3.21 115.58 118.60 1psb h ASN 38 Ca 0.46 -0.30 -0.33 0.00 1.87 0.00 0.00 56.30 58.00 1psb h ASN 38 Cb 0.66 -0.19 -0.01 0.00 0.27 0.00 0.00 38.32 39.05 1psb h ASN 38 CO -0.37 0.84 -1.74 -0.08 -0.37 0.00 0.00 177.43 175.72 1psb h GLU 39 N 0.58 0.29 -0.72 6.67 4.81 -0.05 -3.39 114.58 122.78 1psb h GLU 39 Ca 0.12 -0.49 -0.31 0.00 -0.13 0.00 0.00 59.36 58.55 1psb h GLU 39 Cb 0.46 0.18 -0.18 0.00 0.63 0.00 0.00 28.75 29.84 1psb h GLU 39 CO 0.02 1.24 0.32 1.28 -0.73 0.00 0.00 179.01 181.14 1psb n LEU 40 N -3.68 5.76 -0.32 1.64 4.32 0.77 -4.74 117.00 120.75 1psb n LEU 40 Ca -0.28 -3.48 0.07 0.00 -0.02 0.00 0.00 56.01 52.30 1psb n LEU 40 Cb 1.00 -0.74 0.23 0.00 -1.62 0.00 0.00 43.42 42.28 1psb n LEU 40 CO 0.44 0.99 1.16 0.28 -1.22 0.00 0.00 177.39 179.04 1psb h SER 41 N 1.61 0.70 0.51 -1.43 0.02 -1.72 0.23 113.55 113.47 1psb h SER 41 Ca 0.38 0.07 0.00 0.00 -0.84 0.00 0.00 61.79 61.40 1psb h SER 41 Cb 2.33 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 64.81 1psb h SER 41 CO 0.77 0.34 -0.19 1.57 -1.14 0.00 0.00 176.83 178.18 1psb n HIS 42 N -4.76 0.00 -0.08 3.45 -0.00 -1.26 -4.47 115.22 108.10 1psb n HIS 42 Ca 0.17 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.78 1psb n HIS 42 Cb 0.39 -0.26 -0.04 0.00 -0.00 0.00 0.00 29.99 30.09 1psb n HIS 42 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.34 177.53 1psb n PHE 43 N -1.16 0.00 -4.31 1.57 3.01 0.58 -5.04 117.46 112.11 1psb n PHE 43 Ca 0.11 0.00 -0.23 0.00 1.01 0.00 0.00 57.45 58.33 1psb n PHE 43 Cb 0.31 -0.50 -0.08 0.00 -0.01 0.00 0.00 39.48 39.20 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 -7.65 3.14 0.99 4.37 1.02 0.06 -5.13 118.68 115.48 1psb s LEU 44 Ca -0.26 -0.66 -0.12 0.00 0.02 0.00 0.00 54.13 53.11 1psb s LEU 44 Cb 0.05 -1.67 0.18 0.00 0.02 0.00 0.00 46.19 44.77 1psb s LEU 44 CO 0.37 0.01 1.08 -1.61 0.02 0.00 0.00 176.35 176.23 1psb s GLU 45 N -3.59 0.51 0.13 1.70 0.41 -1.26 -4.62 118.70 111.97 1psb s GLU 45 Ca 0.31 0.69 -0.31 0.00 -0.41 0.00 0.00 54.97 55.25 1psb s GLU 45 Cb -0.07 -1.73 -0.09 0.00 -1.78 0.00 0.00 34.13 30.46 1psb s GLU 45 CO 0.19 -2.72 1.56 -1.83 -0.49 0.00 0.00 175.26 171.97 1psb s GLU 46 N -4.87 4.23 -1.33 1.61 -1.05 -1.26 -4.87 118.70 111.15 1psb s GLU 46 Ca 0.65 2.30 -0.09 0.00 -0.15 0.00 0.00 54.97 57.68 1psb s GLU 46 Cb -0.19 -3.29 -0.09 0.00 -0.44 0.00 0.00 34.13 30.12 1psb s GLU 46 CO 0.58 -0.61 3.00 -0.89 0.95 0.00 0.00 175.26 178.29 1psb n ILE 47 N 4.17 4.22 -0.00 1.83 2.08 -1.26 -4.64 119.36 125.75 1psb n ILE 47 Ca 0.14 -2.62 -0.12 0.00 0.56 0.00 0.00 62.75 60.70 1psb n ILE 47 Cb 0.40 -2.45 -0.08 0.00 -0.75 0.00 0.00 39.64 36.76 1psb n ILE 47 CO 0.00 0.00 0.00 0.07 0.56 0.00 0.00 176.55 177.18 1psb h LYS 48 N 4.62 0.05 -6.36 0.38 2.10 -1.98 -3.42 116.57 111.96 1psb h LYS 48 Ca 0.75 -0.02 -0.57 0.00 -2.00 0.00 0.00 60.65 58.82 1psb h LYS 48 Cb 0.47 -0.01 -0.05 0.00 -0.90 0.00 0.00 32.23 31.75 1psb h LYS 48 CO 1.51 0.33 0.98 -2.00 -2.00 0.00 0.00 179.45 178.27 1psb s GLU 49 N -5.04 3.89 0.55 0.07 2.12 -1.26 -4.89 118.70 114.14 1psb s GLU 49 Ca -0.15 1.24 0.26 0.00 0.36 0.00 0.00 54.97 56.69 1psb s GLU 49 Cb 0.04 -3.89 1.47 0.00 0.26 0.00 0.00 34.13 32.01 1psb s GLU 49 CO 0.68 -1.15 2.01 0.37 -0.54 0.00 0.00 175.26 176.63 1psb h GLN 50 N 9.43 0.00 -0.95 4.30 4.15 -2.01 0.48 115.11 130.50 1psb h GLN 50 Ca -0.26 0.00 0.09 0.00 0.77 0.00 0.00 58.65 59.24 1psb h GLN 50 Cb 1.10 0.00 -0.07 0.00 0.21 0.00 0.00 27.48 28.72 1psb h GLN 50 CO 1.04 0.00 0.61 0.93 -1.93 0.00 0.00 178.83 179.48 1psb h GLU 51 N 0.00 0.99 0.16 1.69 5.08 -1.96 -0.79 114.58 119.74 1psb h GLU 51 Ca 0.19 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 1psb h GLU 51 Cb 0.86 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1psb h GLU 51 CO -0.00 0.66 -0.07 0.28 -1.00 0.00 0.00 179.01 178.87 1psb h VAL 52 N 1.02 0.99 -0.43 3.13 2.07 -1.28 0.65 116.25 122.39 1psb h VAL 52 Ca 0.43 -0.86 0.05 0.00 0.82 0.00 0.00 66.70 67.14 1psb h VAL 52 Cb 0.32 1.49 -0.05 0.00 -1.52 0.00 0.00 31.29 31.53 1psb h VAL 52 CO -0.19 0.19 0.16 1.62 0.02 0.00 0.00 177.57 179.38 1psb h VAL 53 N -0.64 0.88 -0.17 2.57 3.04 -1.57 0.43 116.25 120.79 1psb h VAL 53 Ca -0.02 -0.12 0.04 0.00 -1.01 0.00 0.00 66.70 65.59 1psb h VAL 53 Cb 0.48 0.52 -0.04 0.00 -2.01 0.00 0.00 31.29 30.23 1psb h VAL 53 CO 0.03 0.06 -0.07 -0.78 -1.01 0.00 0.00 177.57 175.80 1psb h ASP 54 N 0.34 -0.24 -0.01 3.17 3.58 -1.04 0.09 116.42 122.30 1psb h ASP 54 Ca 0.20 0.06 -0.00 0.00 0.42 0.00 0.00 57.03 57.71 1psb h ASP 54 Cb 0.18 0.14 -0.00 0.00 1.72 0.00 0.00 39.33 41.37 1psb h ASP 54 CO -0.19 -0.10 0.00 0.50 -2.88 0.00 0.00 179.24 176.58 1psb h LYS 55 N -0.05 0.01 -0.57 0.28 3.11 -0.25 0.88 116.57 119.99 1psb h LYS 55 Ca 0.09 -0.00 -0.07 0.00 -2.81 0.00 0.00 60.65 57.86 1psb h LYS 55 Cb 0.19 -0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.39 1psb h LYS 55 CO -0.20 0.11 0.10 -0.39 -2.81 0.00 0.00 179.45 176.26 1psb h VAL 56 N -0.10 1.25 0.06 2.00 -1.51 -0.73 0.91 116.25 118.14 1psb h VAL 56 Ca 0.00 -0.96 -0.00 0.00 -1.23 0.00 0.00 66.70 64.51 1psb h VAL 56 Cb 0.11 0.77 0.00 0.00 -2.13 0.00 0.00 31.29 30.04 1psb h VAL 56 CO -0.00 0.35 -0.03 0.00 -1.23 0.00 0.00 177.57 176.66 1psb h MET 57 N 0.84 -0.08 -0.69 5.19 -0.00 -0.89 -2.82 114.93 116.48 1psb h MET 57 Ca 0.17 0.01 0.12 0.00 -0.00 0.00 0.00 59.70 60.00 1psb h MET 57 Cb 0.40 0.02 -0.09 0.00 -0.00 0.00 0.00 31.60 31.94 1psb h MET 57 CO 0.01 -0.01 0.26 1.49 -0.00 0.00 0.00 176.91 178.66 1psb h GLU 58 N -0.13 0.40 -0.62 -0.10 4.81 -0.50 0.16 114.58 118.60 1psb h GLU 58 Ca -0.01 -0.02 0.13 0.00 -0.13 0.00 0.00 59.36 59.32 1psb h GLU 58 Cb 0.11 -0.09 -0.04 0.00 0.63 0.00 0.00 28.75 29.36 1psb h GLU 58 CO 0.01 0.27 0.42 1.15 -0.73 0.00 0.00 179.01 180.13 1psb h THR 59 N 0.42 0.82 -0.22 0.32 2.02 -0.58 -0.36 112.91 115.32 1psb h THR 59 Ca 0.36 -0.10 0.00 0.00 0.77 0.00 0.00 66.41 67.45 1psb h THR 59 Cb 0.51 0.50 0.00 0.00 -1.74 0.00 0.00 68.15 67.43 1psb h THR 59 CO -0.37 0.05 0.00 0.18 0.37 0.00 0.00 175.52 175.75 1psb n LEU 60 N -4.45 2.93 -3.57 2.58 7.99 0.31 -4.88 117.00 117.92 1psb n LEU 60 Ca 0.11 -1.35 -0.40 0.00 -0.01 0.00 0.00 56.01 54.36 1psb n LEU 60 Cb 0.48 -0.14 -0.03 0.00 -0.11 0.00 0.00 43.42 43.62 1psb n LEU 60 CO 0.34 0.60 2.48 -0.67 -1.51 0.00 0.00 177.39 178.64 1psb n ASP 61 N 1.12 3.94 -0.15 -1.43 2.03 0.17 -4.64 116.55 117.59 1psb n ASP 61 Ca 0.14 -2.68 0.19 0.00 0.52 0.00 0.00 54.79 52.97 1psb n ASP 61 Cb 0.50 -1.35 0.58 0.00 -0.72 0.00 0.00 41.12 40.13 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 6.73 0.25 0.93 1.67 4.64 -1.88 -0.35 113.55 125.54 1psb h SER 62 Ca 0.53 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.87 1psb h SER 62 Cb 0.55 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.61 1psb h SER 62 CO 1.85 0.12 0.00 0.44 -0.87 0.00 0.00 176.83 178.37 1psb h ASP 63 N 0.26 0.00 -4.97 4.97 3.32 -1.88 -3.46 116.42 114.66 1psb h ASP 63 Ca 0.38 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 57.10 1psb h ASP 63 Cb 1.10 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.59 1psb h ASP 63 CO -0.09 0.00 -0.48 0.61 -1.72 0.00 0.00 179.24 177.56 1psb n GLY 64 N 0.24 -0.49 0.14 2.75 0.00 -0.14 -4.83 105.19 102.85 1psb n GLY 64 Ca 0.02 0.07 0.01 0.00 0.00 0.00 0.00 46.02 46.12 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 -2.16 2.14 0.00 1.61 2.03 -1.26 -5.01 116.55 113.90 1psb n ASP 65 Ca -0.05 -1.93 0.00 0.00 0.52 0.00 0.00 54.79 53.32 1psb n ASP 65 Cb 0.56 -0.05 0.00 0.00 -0.72 0.00 0.00 41.12 40.91 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 -0.24 1.37 3.71 0.27 0.00 -1.26 -4.87 105.19 104.17 1psb n GLY 66 Ca 0.03 0.04 -0.43 0.00 0.00 0.00 0.00 46.02 45.66 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 2.47 -4.03 1.61 0.28 -1.26 -4.74 120.64 114.97 1psb n GLU 67 Ca 0.00 0.88 -0.35 0.00 -0.16 0.00 0.00 57.16 57.53 1psb n GLU 67 Cb 0.00 -2.63 -0.09 0.00 1.43 0.00 0.00 31.44 30.15 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 -0.24 5.50 0.23 0.00 2.15 -1.26 -0.82 116.67 122.23 1psb s ASP 69 Ca 0.08 1.38 -0.10 0.00 0.43 0.00 0.00 52.55 54.35 1psb s ASP 69 Cb -0.12 -2.27 0.35 0.00 -0.30 0.00 0.00 42.92 40.59 1psb s ASP 69 CO 0.01 -1.34 1.62 0.15 -0.17 0.00 0.00 175.17 175.45 1psb h PHE 70 N -0.65 -0.23 -0.98 -5.34 3.04 -1.20 0.12 116.94 111.71 1psb h PHE 70 Ca -0.45 0.06 0.02 0.00 3.98 0.00 0.00 57.97 61.58 1psb h PHE 70 Cb 1.22 0.22 -0.05 0.00 2.56 0.00 0.00 35.95 39.90 1psb h PHE 70 CO 0.58 -0.28 0.65 -0.56 -2.02 0.00 0.00 178.31 176.67 1psb h GLN 71 N 0.04 1.26 -0.34 1.11 3.07 -1.93 0.12 115.11 118.44 1psb h GLN 71 Ca 0.37 -0.08 -0.17 0.00 0.09 0.00 0.00 58.65 58.86 1psb h GLN 71 Cb 0.62 -0.28 -0.00 0.00 0.08 0.00 0.00 27.48 27.89 1psb h GLN 71 CO -0.70 0.84 -0.47 0.93 0.09 0.00 0.00 178.83 179.52 1psb h GLU 72 N 1.30 0.92 -0.08 0.06 4.39 -1.21 0.99 114.58 120.96 1psb h GLU 72 Ca 0.37 -0.53 0.04 0.00 0.34 0.00 0.00 59.36 59.58 1psb h GLU 72 Cb -0.11 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 28.53 1psb h GLU 72 CO -0.09 1.18 -0.28 0.35 -1.16 0.00 0.00 179.01 179.01 1psb h PHE 73 N 0.73 -0.76 -0.47 4.33 3.57 -0.46 0.19 116.94 124.07 1psb h PHE 73 Ca 0.04 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.62 1psb h PHE 73 Cb 1.07 0.35 -0.05 0.00 2.79 0.00 0.00 35.95 40.11 1psb h PHE 73 CO 0.07 -0.36 0.21 0.52 -2.23 0.00 0.00 178.31 176.52 1psb h MET 74 N -0.38 0.41 -0.92 1.11 2.86 -0.69 0.58 114.93 117.90 1psb h MET 74 Ca 0.08 -0.02 0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1psb h MET 74 Cb 0.50 -0.09 -0.05 0.00 0.06 0.00 0.00 31.60 32.03 1psb h MET 74 CO -0.29 0.27 0.61 0.00 1.06 0.00 0.00 176.91 178.56 1psb h ALA 75 N 1.27 1.17 0.22 6.32 0.00 -0.39 0.28 119.26 128.14 1psb h ALA 75 Ca 0.21 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1psb h ALA 75 Cb 0.16 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1psb h ALA 75 CO -0.17 0.56 -0.11 0.35 0.00 0.00 0.00 179.25 179.88 1psb h PHE 76 N 1.24 -0.27 -0.83 0.00 3.04 -0.07 -2.80 116.94 117.25 1psb h PHE 76 Ca 0.34 -0.01 0.14 0.00 3.98 0.00 0.00 57.97 62.42 1psb h PHE 76 Cb -0.13 0.09 -0.06 0.00 2.56 0.00 0.00 35.95 38.41 1psb h PHE 76 CO -0.01 0.04 0.54 0.28 -2.02 0.00 0.00 178.31 177.14 1psb h VAL 77 N -0.60 0.83 0.33 1.41 2.07 -0.63 -1.99 116.25 117.67 1psb h VAL 77 Ca -0.03 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 1psb h VAL 77 Cb 0.43 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 1psb h VAL 77 CO 0.05 0.11 -0.26 0.00 0.02 0.00 0.00 177.57 177.49 1psb h ALA 78 N 1.62 -0.58 -0.60 1.67 0.00 -0.18 0.13 119.26 121.32 1psb h ALA 78 Ca 0.41 -0.10 -0.09 0.00 0.00 0.00 0.00 54.91 55.13 1psb h ALA 78 Cb 0.74 0.34 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 1psb h ALA 78 CO -0.16 -0.85 0.02 0.00 0.00 0.00 0.00 179.25 178.26 1psb h MET 79 N -0.59 1.03 -0.05 0.00 -0.00 -1.24 0.13 114.93 114.22 1psb h MET 79 Ca -0.02 -0.31 0.02 0.00 -0.00 0.00 0.00 59.70 59.39 1psb h MET 79 Cb 0.51 -0.10 -0.03 0.00 -0.00 0.00 0.00 31.60 31.98 1psb h MET 79 CO -0.01 1.00 -0.10 0.82 -0.00 0.00 0.00 176.91 178.62 1psb h ILE 80 N 0.95 0.73 -0.59 -0.10 1.08 -1.18 0.90 117.51 119.29 1psb h ILE 80 Ca 0.17 0.00 -0.05 0.00 -0.39 0.00 0.00 64.86 64.60 1psb h ILE 80 Cb 0.52 0.73 -0.03 0.00 -3.07 0.00 0.00 36.82 34.98 1psb h ILE 80 CO 0.03 0.00 0.17 0.74 -0.69 0.00 0.00 178.15 178.40 1psb h THR 81 N -0.15 1.23 -0.01 -0.27 2.02 -0.39 -0.74 112.91 114.60 1psb h THR 81 Ca 0.05 -0.80 0.01 0.00 0.77 0.00 0.00 66.41 66.44 1psb h THR 81 Cb 0.22 0.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.21 1psb h THR 81 CO -0.14 0.31 -0.06 0.74 0.37 0.00 0.00 175.52 176.74 1psb h THR 82 N 0.87 0.84 -0.44 3.16 2.02 -0.16 0.31 112.91 119.52 1psb h THR 82 Ca 0.19 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.43 1psb h THR 82 Cb 0.27 0.84 -0.05 0.00 -1.74 0.00 0.00 68.15 67.47 1psb h THR 82 CO -0.01 0.00 0.17 0.00 0.37 0.00 0.00 175.52 176.05 1psb h ALA 83 N 0.89 0.53 -0.31 6.16 0.00 -0.35 0.57 119.26 126.76 1psb h ALA 83 Ca 0.03 0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.90 1psb h ALA 83 Cb 0.14 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1psb h ALA 83 CO -0.07 -0.21 -0.16 0.00 0.00 0.00 0.00 179.25 178.81 1psb h HIS 85 N 0.49 -0.36 -0.55 0.00 6.17 0.36 0.99 115.15 122.26 1psb h HIS 85 Ca 0.08 -0.01 0.11 0.00 0.71 0.00 0.00 60.37 61.26 1psb h HIS 85 Cb 0.56 0.12 -0.09 0.00 2.52 0.00 0.00 27.41 30.52 1psb h HIS 85 CO 0.02 -0.12 0.05 0.93 0.71 0.00 0.00 177.93 179.52 1psb h GLU 86 N -0.55 0.16 0.25 5.26 5.08 -0.71 0.10 114.58 124.16 1psb h GLU 86 Ca -0.04 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1psb h GLU 86 Cb 0.41 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1psb h GLU 86 CO 0.07 0.11 -0.27 0.35 -1.00 0.00 0.00 179.01 178.26 1psb h PHE 87 N 0.17 -0.74 -0.73 4.33 3.57 -1.14 -2.82 116.94 119.57 1psb h PHE 87 Ca 0.28 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.80 1psb h PHE 87 Cb 0.42 0.29 -0.04 0.00 2.79 0.00 0.00 35.95 39.42 1psb h PHE 87 CO -0.29 -0.35 0.49 0.35 -2.23 0.00 0.00 178.31 176.27 1psb h PHE 88 N -0.52 0.91 0.00 0.41 3.57 -0.25 0.84 116.94 121.90 1psb h PHE 88 Ca -0.03 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1psb h PHE 88 Cb 0.45 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.89 1psb h PHE 88 CO -0.18 0.56 0.00 0.39 -2.23 0.00 0.00 178.31 176.85 1psb n GLU 89 N -4.43 0.22 -3.34 1.11 4.71 -0.03 -3.38 120.64 115.50 1psb n GLU 89 Ca 0.08 0.35 -0.26 0.00 -0.01 0.00 0.00 57.16 57.32 1psb n GLU 89 Cb 0.05 -1.85 -0.07 0.00 -1.01 0.00 0.00 31.44 28.56 1psb n GLU 89 CO 0.00 0.00 0.00 0.72 0.09 0.00 0.00 177.13 177.94 1psb n HIS 90 N -2.25 2.93 2.00 -0.32 8.25 0.28 -5.09 115.22 121.02 1psb n HIS 90 Ca 0.03 -4.04 0.16 0.00 -0.26 0.00 0.00 57.72 53.62 1psb n HIS 90 Cb 0.30 -0.52 0.95 0.00 1.12 0.00 0.00 29.99 31.84 1psb n HIS 90 CO 0.00 0.00 0.00 -0.85 0.64 0.00 0.00 176.34 176.13