#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 0.07 -0.57 1.43 4.39 -2.05 0.05 114.58 117.90 1psb h GLU 2 Ca 0.00 -0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.71 1psb h GLU 2 Cb 0.00 -0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.60 1psb h GLU 2 CO 0.00 0.05 0.36 -0.07 -1.16 0.00 0.00 179.01 178.19 1psb h LEU 3 N 0.07 0.62 -0.80 1.33 3.38 -2.05 0.03 115.31 117.88 1psb h LEU 3 Ca 0.19 -0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.23 1psb h LEU 3 Cb 0.27 -0.14 -0.07 0.00 0.09 0.00 0.00 40.66 40.81 1psb h LEU 3 CO -0.34 0.44 0.46 -0.33 0.09 0.00 0.00 178.44 178.76 1psb h GLU 4 N 0.73 0.77 0.40 1.13 5.08 -1.77 0.13 114.58 121.06 1psb h GLU 4 Ca 0.22 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.51 1psb h GLU 4 Cb -0.04 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.03 1psb h GLU 4 CO -0.07 0.51 -0.21 -0.22 -1.00 0.00 0.00 179.01 178.02 1psb h LYS 5 N 0.79 -0.55 -0.27 2.33 3.11 0.20 0.75 116.57 122.94 1psb h LYS 5 Ca 0.38 0.04 0.06 0.00 -2.81 0.00 0.00 60.65 58.32 1psb h LYS 5 Cb 0.31 0.12 -0.07 0.00 -1.00 0.00 0.00 32.23 31.59 1psb h LYS 5 CO -0.23 -0.36 -0.22 0.00 -2.81 0.00 0.00 179.45 175.83 1psb h ALA 6 N 0.02 -0.07 0.14 5.00 0.00 -0.65 0.32 119.26 124.03 1psb h ALA 6 Ca -0.05 0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.96 1psb h ALA 6 Cb 0.45 0.48 -0.04 0.00 0.00 0.00 0.00 17.79 18.68 1psb h ALA 6 CO 0.08 -0.64 -0.33 0.28 0.00 0.00 0.00 179.25 178.64 1psb h VAL 7 N -0.21 0.30 -0.15 0.00 2.07 -0.47 0.25 116.25 118.03 1psb h VAL 7 Ca 0.15 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.62 1psb h VAL 7 Cb 0.44 0.30 -0.01 0.00 -1.52 0.00 0.00 31.29 30.50 1psb h VAL 7 CO -0.39 0.00 -0.09 -0.37 0.02 0.00 0.00 177.57 176.74 1psb h VAL 8 N -0.57 1.16 -0.21 2.57 -1.51 -0.63 -1.01 116.25 116.04 1psb h VAL 8 Ca 0.03 -0.67 0.00 0.00 -1.23 0.00 0.00 66.70 64.83 1psb h VAL 8 Cb 0.59 1.14 -0.01 0.00 -2.13 0.00 0.00 31.29 30.88 1psb h VAL 8 CO -0.18 0.21 0.13 0.00 -1.23 0.00 0.00 177.57 176.50 1psb h ALA 9 N 1.69 0.27 -0.10 5.19 0.00 -0.14 0.18 119.26 126.34 1psb h ALA 9 Ca 0.05 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.96 1psb h ALA 9 Cb 0.31 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.97 1psb h ALA 9 CO 0.02 -0.24 -0.11 -0.07 0.00 0.00 0.00 179.25 178.84 1psb h LEU 10 N 0.27 -0.35 -0.13 0.00 3.38 -0.09 0.31 115.31 118.70 1psb h LEU 10 Ca 0.08 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.14 1psb h LEU 10 Cb -0.00 0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.88 1psb h LEU 10 CO -0.02 -0.15 -0.07 0.40 0.09 0.00 0.00 178.44 178.69 1psb h ILE 11 N -0.14 0.78 0.17 1.22 2.04 -1.03 -0.21 117.51 120.34 1psb h ILE 11 Ca 0.08 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.93 1psb h ILE 11 Cb 0.25 0.78 0.00 0.00 -0.74 0.00 0.00 36.82 37.11 1psb h ILE 11 CO -0.19 0.00 -0.08 -0.78 0.00 0.00 0.00 178.15 177.10 1psb h ASP 12 N -0.06 -0.20 -0.31 1.72 3.58 -0.33 0.19 116.42 121.01 1psb h ASP 12 Ca 0.07 -0.13 0.01 0.00 0.42 0.00 0.00 57.03 57.41 1psb h ASP 12 Cb 0.18 0.05 -0.02 0.00 1.72 0.00 0.00 39.33 41.26 1psb h ASP 12 CO -0.17 0.01 0.18 0.58 -2.88 0.00 0.00 179.24 176.96 1psb h VAL 13 N -0.40 1.04 -0.04 2.25 2.07 -0.89 0.98 116.25 121.26 1psb h VAL 13 Ca -0.02 -0.13 0.03 0.00 0.82 0.00 0.00 66.70 67.40 1psb h VAL 13 Cb 0.31 0.63 -0.04 0.00 -1.52 0.00 0.00 31.29 30.67 1psb h VAL 13 CO 0.04 0.07 -0.20 0.15 0.02 0.00 0.00 177.57 177.65 1psb h PHE 14 N 0.38 -0.53 -0.68 1.57 3.04 -0.92 -2.63 116.94 117.16 1psb h PHE 14 Ca 0.12 0.02 0.07 0.00 3.98 0.00 0.00 57.97 62.17 1psb h PHE 14 Cb -0.00 0.24 -0.06 0.00 2.56 0.00 0.00 35.95 38.69 1psb h PHE 14 CO -0.07 -0.28 0.36 1.25 -2.02 0.00 0.00 178.31 177.54 1psb h HIS 15 N -0.30 0.65 -0.39 0.41 2.76 0.08 0.27 115.15 118.63 1psb h HIS 15 Ca 0.07 0.03 0.08 0.00 -2.20 0.00 0.00 60.37 58.34 1psb h HIS 15 Cb 0.40 -0.19 -0.07 0.00 1.55 0.00 0.00 27.41 29.10 1psb h HIS 15 CO -0.26 0.28 -0.08 0.37 -1.30 0.00 0.00 177.93 176.93 1psb h GLN 16 N 0.64 0.01 0.01 5.26 -0.00 -0.50 0.34 115.11 120.87 1psb h GLN 16 Ca 0.32 -0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 58.97 1psb h GLN 16 Cb 0.27 -0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.74 1psb h GLN 16 CO -0.22 0.01 -0.00 1.88 0.00 0.00 0.00 178.83 180.49 1psb h TYR 17 N 0.01 -0.01 0.00 3.99 0.05 -1.01 -3.25 116.97 116.75 1psb h TYR 17 Ca 0.19 -0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.96 1psb h TYR 17 Cb 0.28 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.02 1psb h TYR 17 CO -0.33 0.57 -0.04 1.03 -1.05 0.00 0.00 178.16 178.34 1psb h SER 18 N -0.59 0.00 0.28 3.88 0.87 -0.32 0.48 113.55 118.15 1psb h SER 18 Ca -0.00 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.49 1psb h SER 18 Cb 0.58 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.53 1psb h SER 18 CO 0.00 0.04 -0.31 1.23 -0.53 0.00 0.00 176.83 177.26 1psb h GLY 19 N 0.29 0.05 0.35 5.77 0.00 -0.35 -0.30 103.07 108.88 1psb h GLY 19 Ca -0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 47.33 47.28 1psb h GLY 19 CO 0.00 0.04 -0.06 3.21 0.00 0.00 0.00 176.54 179.73 1psb h ARG 20 N 0.04 -0.17 -2.45 4.80 3.08 -0.99 -3.44 114.38 115.26 1psb h ARG 20 Ca 0.00 0.01 -0.36 0.00 0.07 0.00 0.00 59.98 59.71 1psb h ARG 20 Cb 0.57 0.04 -0.36 0.00 0.08 0.00 0.00 29.97 30.30 1psb h ARG 20 CO 0.04 0.31 -0.66 -1.21 -1.07 0.00 0.00 179.97 177.38 1psb s GLU 21 N -3.41 0.23 0.00 0.04 2.02 -1.20 -4.92 118.70 111.45 1psb s GLU 21 Ca -0.13 -0.04 0.00 0.00 0.02 0.00 0.00 54.97 54.82 1psb s GLU 21 Cb 0.00 -1.03 0.00 0.00 0.10 0.00 0.00 34.13 33.20 1psb s GLU 21 CO 0.51 -0.84 0.00 0.41 0.02 0.00 0.00 175.26 175.36 1psb n GLY 22 N 5.30 0.48 3.95 -1.39 0.00 -1.11 -1.52 105.19 110.90 1psb n GLY 22 Ca -0.04 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.72 1psb n GLY 22 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1psb n ASP 23 N 0.00 0.55 -0.86 1.61 9.92 -1.09 -0.22 116.55 126.46 1psb n ASP 23 Ca 0.00 -1.02 -0.08 0.00 -0.53 0.00 0.00 54.79 53.16 1psb n ASP 23 Cb 0.00 -1.26 -0.03 0.00 -0.64 0.00 0.00 41.12 39.18 1psb n ASP 23 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 1psb n LYS 24 N -3.87 -1.53 0.00 -1.24 2.85 -0.14 -4.59 118.16 109.63 1psb n LYS 24 Ca -0.25 0.56 0.00 0.00 -1.05 0.00 0.00 58.31 57.57 1psb n LYS 24 Cb 0.55 -4.58 0.00 0.00 -0.65 0.00 0.00 35.03 30.35 1psb n LYS 24 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1psb n HIS 25 N -1.57 0.00 -4.12 5.58 8.25 -0.48 -4.78 115.22 118.11 1psb n HIS 25 Ca -0.08 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.28 1psb n HIS 25 Cb 0.36 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.37 1psb n HIS 25 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 1psb s LYS 26 N -0.31 0.70 -0.24 -0.41 1.02 0.70 -0.47 119.74 120.74 1psb s LYS 26 Ca 0.00 -1.17 -0.02 0.00 0.02 0.00 0.00 55.97 54.80 1psb s LYS 26 Cb 0.00 -0.10 0.02 0.00 -0.52 0.00 0.00 37.83 37.23 1psb s LYS 26 CO 0.00 -0.03 -0.07 -0.51 -0.92 0.00 0.00 175.35 173.82 1psb s LEU 27 N -2.67 3.02 0.70 3.17 1.43 0.67 -3.94 118.68 121.05 1psb s LEU 27 Ca 0.05 -0.73 -0.11 0.00 -1.03 0.00 0.00 54.13 52.31 1psb s LEU 27 Cb 0.02 -1.67 0.01 0.00 0.03 0.00 0.00 46.19 44.59 1psb s LEU 27 CO -0.05 -0.09 1.06 -0.75 0.23 0.00 0.00 176.35 176.75 1psb s LYS 28 N 1.36 2.89 0.40 1.70 2.20 -0.58 -1.20 119.74 126.51 1psb s LYS 28 Ca 0.02 0.99 0.08 0.00 -0.36 0.00 0.00 55.97 56.70 1psb s LYS 28 Cb -0.16 -1.98 0.85 0.00 -1.51 0.00 0.00 37.83 35.03 1psb s LYS 28 CO -0.05 -1.14 2.02 1.57 -0.36 0.00 0.00 175.35 177.39 1psb h LYS 29 N -0.70 0.57 -0.53 4.03 5.09 -1.91 0.23 116.57 123.34 1psb h LYS 29 Ca -0.44 -0.03 0.10 0.00 0.09 0.00 0.00 60.65 60.36 1psb h LYS 29 Cb 1.21 -0.13 -0.08 0.00 0.10 0.00 0.00 32.23 33.34 1psb h LYS 29 CO 0.56 0.38 0.09 0.66 -2.09 0.00 0.00 179.45 179.06 1psb h SER 30 N 0.59 -0.03 0.02 7.07 4.64 -1.96 0.67 113.55 124.55 1psb h SER 30 Ca 0.22 0.10 -0.00 0.00 -0.47 0.00 0.00 61.79 61.64 1psb h SER 30 Cb 0.12 0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.36 1psb h SER 30 CO -0.06 0.01 -0.01 -0.33 -0.87 0.00 0.00 176.83 175.57 1psb h GLU 31 N 0.22 -0.03 -0.71 4.77 4.39 -1.00 -2.21 114.58 120.01 1psb h GLU 31 Ca 0.27 0.00 0.08 0.00 0.34 0.00 0.00 59.36 60.05 1psb h GLU 31 Cb 0.39 0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 28.98 1psb h GLU 31 CO -0.37 0.60 0.38 1.25 -1.16 0.00 0.00 179.01 179.72 1psb h LEU 32 N -0.70 0.54 0.43 1.33 7.12 -0.84 0.20 115.31 123.39 1psb h LEU 32 Ca -0.00 0.05 -0.01 0.00 0.13 0.00 0.00 57.88 58.04 1psb h LEU 32 Cb 0.65 -0.06 -0.02 0.00 -0.53 0.00 0.00 40.66 40.71 1psb h LEU 32 CO 0.01 0.33 -0.40 0.50 -0.13 0.00 0.00 178.44 178.74 1psb h LYS 33 N 0.67 -0.79 -0.31 1.25 3.64 -0.88 -0.50 116.57 119.66 1psb h LYS 33 Ca 0.34 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.78 1psb h LYS 33 Cb 0.29 0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.27 1psb h LYS 33 CO -0.23 -0.53 0.20 1.49 -2.27 0.00 0.00 179.45 178.11 1psb h GLU 34 N -0.82 0.40 -0.35 1.90 4.81 -0.84 -0.96 114.58 118.71 1psb h GLU 34 Ca -0.05 -0.02 0.07 0.00 -0.13 0.00 0.00 59.36 59.22 1psb h GLU 34 Cb 0.71 -0.09 -0.09 0.00 0.63 0.00 0.00 28.75 29.91 1psb h GLU 34 CO -0.03 0.26 -0.35 1.25 -0.73 0.00 0.00 179.01 179.41 1psb h LEU 35 N 0.41 -1.15 0.03 1.64 7.12 -0.57 0.22 115.31 123.00 1psb h LEU 35 Ca 0.11 0.19 -0.00 0.00 0.13 0.00 0.00 57.88 58.31 1psb h LEU 35 Cb -0.04 0.52 0.00 0.00 -0.53 0.00 0.00 40.66 40.61 1psb h LEU 35 CO -0.03 -0.34 -0.01 0.40 -0.13 0.00 0.00 178.44 178.33 1psb h ILE 36 N -0.30 1.13 -0.89 4.05 2.04 -0.57 0.13 117.51 123.09 1psb h ILE 36 Ca 0.15 -0.49 0.06 0.00 1.00 0.00 0.00 64.86 65.58 1psb h ILE 36 Cb 0.55 1.46 -0.06 0.00 -0.74 0.00 0.00 36.82 38.03 1psb h ILE 36 CO -0.51 0.12 0.56 0.78 0.00 0.00 0.00 178.15 179.10 1psb h ASN 37 N -0.24 0.90 -0.01 1.72 2.35 -0.78 0.18 115.58 119.70 1psb h ASN 37 Ca -0.00 0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 55.73 1psb h ASN 37 Cb 0.23 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 38.42 1psb h ASN 37 CO 0.01 0.59 -0.11 -1.13 -1.65 0.00 0.00 177.43 175.14 1psb h ASN 38 N 1.04 0.11 0.13 5.81 -1.24 -0.46 -3.33 115.58 117.65 1psb h ASN 38 Ca 0.38 -0.74 -0.34 0.00 0.71 0.00 0.00 56.30 56.31 1psb h ASN 38 Cb 0.13 -0.03 -0.01 0.00 0.73 0.00 0.00 38.32 39.14 1psb h ASN 38 CO -0.16 0.84 -1.79 -0.33 -1.29 0.00 0.00 177.43 174.69 1psb h GLU 39 N -0.61 0.27 -0.69 6.67 4.39 -0.65 -3.38 114.58 120.59 1psb h GLU 39 Ca -0.01 -0.47 0.00 0.00 0.34 0.00 0.00 59.36 59.22 1psb h GLU 39 Cb 0.85 0.17 0.00 0.00 -0.10 0.00 0.00 28.75 29.67 1psb h GLU 39 CO 0.02 1.22 0.00 1.28 -1.16 0.00 0.00 179.01 180.38 1psb n LEU 40 N -3.66 3.52 -0.27 1.33 4.32 0.62 -4.64 117.00 118.22 1psb n LEU 40 Ca -0.29 -1.78 0.16 0.00 -0.02 0.00 0.00 56.01 54.07 1psb n LEU 40 Cb 1.00 -0.55 0.43 0.00 -1.62 0.00 0.00 43.42 42.69 1psb n LEU 40 CO 0.43 0.50 1.22 0.28 -1.22 0.00 0.00 177.39 178.59 1psb h SER 41 N 2.43 0.56 0.83 -1.43 0.02 -1.67 0.32 113.55 114.59 1psb h SER 41 Ca 0.00 0.05 -0.23 0.00 -0.84 0.00 0.00 61.79 60.77 1psb h SER 41 Cb 1.22 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 63.69 1psb h SER 41 CO 0.23 0.24 -1.09 0.45 -1.14 0.00 0.00 176.83 175.52 1psb h HIS 42 N 0.56 0.22 0.00 3.45 3.86 -1.93 -3.39 115.15 117.92 1psb h HIS 42 Ca 0.49 -0.15 0.00 0.00 -1.16 0.00 0.00 60.37 59.54 1psb h HIS 42 Cb 0.98 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.44 1psb h HIS 42 CO -0.00 1.11 0.00 1.19 0.86 0.00 0.00 177.93 181.09 1psb n PHE 43 N -3.45 0.00 -4.25 2.45 3.01 0.54 -4.89 117.46 110.88 1psb n PHE 43 Ca -0.04 0.00 -0.33 0.00 1.01 0.00 0.00 57.45 58.09 1psb n PHE 43 Cb 0.96 -0.48 -0.08 0.00 -0.01 0.00 0.00 39.48 39.86 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 -3.90 3.62 0.76 4.37 1.02 0.80 -5.12 118.68 120.23 1psb s LEU 44 Ca 0.00 0.05 -0.11 0.00 0.02 0.00 0.00 54.13 54.09 1psb s LEU 44 Cb 0.00 -2.04 0.05 0.00 0.02 0.00 0.00 46.19 44.22 1psb s LEU 44 CO 0.00 0.29 1.08 -1.61 0.02 0.00 0.00 176.35 176.14 1psb s GLU 45 N -1.49 2.36 0.17 1.70 2.02 -1.26 -4.07 118.70 118.12 1psb s GLU 45 Ca 0.19 0.86 -0.33 0.00 0.02 0.00 0.00 54.97 55.71 1psb s GLU 45 Cb -0.12 -1.93 -0.16 0.00 0.10 0.00 0.00 34.13 32.02 1psb s GLU 45 CO 0.10 -1.48 1.18 -1.91 0.02 0.00 0.00 175.26 173.17 1psb n GLU 46 N -3.37 1.16 -0.09 1.61 2.13 -1.26 -4.93 120.64 115.90 1psb n GLU 46 Ca 0.07 0.42 -0.18 0.00 0.66 0.00 0.00 57.16 58.13 1psb n GLU 46 Cb 0.55 -1.93 -0.12 0.00 0.27 0.00 0.00 31.44 30.21 1psb n GLU 46 CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 1psb h ILE 47 N 2.72 1.37 0.00 6.31 2.04 -1.95 -3.48 117.51 124.53 1psb h ILE 47 Ca -0.44 -2.26 0.00 0.00 1.00 0.00 0.00 64.86 63.16 1psb h ILE 47 Cb 1.34 2.83 0.00 0.00 -0.74 0.00 0.00 36.82 40.25 1psb h ILE 47 CO 0.71 0.47 0.00 1.17 0.00 0.00 0.00 178.15 180.49 1psb n LYS 48 N -4.53 0.00 -1.84 2.37 4.81 -1.26 -4.85 118.16 112.86 1psb n LYS 48 Ca -0.20 0.00 -0.40 0.00 -0.87 0.00 0.00 58.31 56.84 1psb n LYS 48 Cb 0.57 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.59 1psb n LYS 48 CO 0.00 0.00 0.00 -1.21 1.17 0.00 0.00 177.40 177.36 1psb s GLU 49 N 0.00 2.75 0.45 1.64 0.41 -1.26 -4.86 118.70 117.83 1psb s GLU 49 Ca 0.00 1.23 0.15 0.00 -0.41 0.00 0.00 54.97 55.94 1psb s GLU 49 Cb 0.00 -4.39 1.07 0.00 -1.78 0.00 0.00 34.13 29.04 1psb s GLU 49 CO 0.00 -2.56 2.00 1.96 -0.49 0.00 0.00 175.26 176.17 1psb h GLN 50 N 15.64 0.34 -0.63 1.61 7.50 -2.01 0.48 115.11 138.03 1psb h GLN 50 Ca -0.30 -0.02 0.09 0.00 0.50 0.00 0.00 58.65 58.93 1psb h GLN 50 Cb 1.20 -0.08 -0.04 0.00 0.05 0.00 0.00 27.48 28.62 1psb h GLN 50 CO 1.12 0.22 0.42 1.49 -1.50 0.00 0.00 178.83 180.58 1psb h GLU 51 N 0.35 0.46 -0.47 1.46 4.81 -1.99 0.86 114.58 120.06 1psb h GLU 51 Ca 0.24 -0.03 -0.07 0.00 -0.13 0.00 0.00 59.36 59.38 1psb h GLU 51 Cb 0.50 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.76 1psb h GLU 51 CO -0.06 0.31 0.04 0.28 -0.73 0.00 0.00 179.01 178.84 1psb h VAL 52 N 0.48 1.26 -0.54 0.32 2.07 -1.29 0.99 116.25 119.54 1psb h VAL 52 Ca 0.29 -0.99 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 1psb h VAL 52 Cb 0.50 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 31.23 1psb h VAL 52 CO -0.09 0.35 0.32 -0.37 0.02 0.00 0.00 177.57 177.80 1psb h VAL 53 N 0.66 1.16 -0.51 2.57 -1.51 -0.91 0.10 116.25 117.82 1psb h VAL 53 Ca 0.14 -0.37 0.04 0.00 -1.23 0.00 0.00 66.70 65.28 1psb h VAL 53 Cb 0.45 0.43 -0.04 0.00 -2.13 0.00 0.00 31.29 30.00 1psb h VAL 53 CO 0.02 0.17 0.26 0.44 -1.23 0.00 0.00 177.57 177.22 1psb h ASP 54 N 0.73 0.37 0.01 4.19 3.32 -0.99 -0.36 116.42 123.68 1psb h ASP 54 Ca 0.19 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.27 1psb h ASP 54 Cb -0.01 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 39.50 1psb h ASP 54 CO -0.04 0.25 -0.00 0.50 -1.72 0.00 0.00 179.24 178.23 1psb h LYS 55 N 0.50 -0.01 -0.49 3.56 3.11 0.08 0.12 116.57 123.43 1psb h LYS 55 Ca 0.22 0.00 -0.06 0.00 -2.81 0.00 0.00 60.65 58.00 1psb h LYS 55 Cb 0.13 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.34 1psb h LYS 55 CO -0.16 0.13 0.04 -0.39 -2.81 0.00 0.00 179.45 176.26 1psb h VAL 56 N -0.15 1.24 0.27 2.00 -1.51 -0.66 0.56 116.25 118.00 1psb h VAL 56 Ca -0.00 -0.93 -0.01 0.00 -1.23 0.00 0.00 66.70 64.52 1psb h VAL 56 Cb 0.14 0.81 0.00 0.00 -2.13 0.00 0.00 31.29 30.12 1psb h VAL 56 CO 0.00 0.33 -0.14 0.24 -1.23 0.00 0.00 177.57 176.77 1psb h MET 57 N 0.75 -0.37 -0.82 5.19 2.86 -0.90 -2.71 114.93 118.93 1psb h MET 57 Ca 0.15 0.03 0.14 0.00 -2.06 0.00 0.00 59.70 57.96 1psb h MET 57 Cb 0.40 0.08 -0.09 0.00 0.06 0.00 0.00 31.60 32.05 1psb h MET 57 CO 0.01 -0.25 0.41 1.49 1.06 0.00 0.00 176.91 179.64 1psb h GLU 58 N -0.39 0.59 -0.59 1.72 4.81 -0.18 0.39 114.58 120.95 1psb h GLU 58 Ca -0.03 -0.04 0.10 0.00 -0.13 0.00 0.00 59.36 59.26 1psb h GLU 58 Cb 0.30 -0.13 -0.04 0.00 0.63 0.00 0.00 28.75 29.52 1psb h GLU 58 CO 0.05 0.39 0.40 1.15 -0.73 0.00 0.00 179.01 180.27 1psb h THR 59 N 0.61 0.89 0.01 0.32 2.02 -0.70 -3.02 112.91 113.04 1psb h THR 59 Ca 0.44 -0.13 -0.35 0.00 0.77 0.00 0.00 66.41 67.14 1psb h THR 59 Cb 0.60 0.47 -0.06 0.00 -1.74 0.00 0.00 68.15 67.42 1psb h THR 59 CO -0.35 0.07 -2.19 0.18 0.37 0.00 0.00 175.52 173.60 1psb n LEU 60 N -4.47 0.87 -3.60 2.58 4.77 0.68 -4.89 117.00 112.94 1psb n LEU 60 Ca 0.10 0.11 -0.28 0.00 -0.03 0.00 0.00 56.01 55.91 1psb n LEU 60 Cb 0.37 0.08 -0.07 0.00 -2.33 0.00 0.00 43.42 41.47 1psb n LEU 60 CO 0.34 0.56 1.12 -0.67 -1.33 0.00 0.00 177.39 177.42 1psb n ASP 61 N -2.96 0.34 0.24 -1.43 2.03 0.10 -4.71 116.55 110.16 1psb n ASP 61 Ca -0.30 -1.84 0.16 0.00 0.52 0.00 0.00 54.79 53.32 1psb n ASP 61 Cb 1.10 -0.35 0.86 0.00 -0.72 0.00 0.00 41.12 42.01 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 8.85 0.00 1.01 1.67 0.02 -1.88 -0.31 113.55 122.91 1psb h SER 62 Ca 0.16 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.11 1psb h SER 62 Cb 0.57 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.11 1psb h SER 62 CO 1.47 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 177.60 1psb h ASP 63 N 0.00 0.00 -4.89 3.07 5.19 -1.91 -3.47 116.42 114.41 1psb h ASP 63 Ca 0.05 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 56.11 1psb h ASP 63 Cb 0.30 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 39.77 1psb h ASP 63 CO -0.00 0.00 -0.51 0.61 -3.12 0.00 0.00 179.24 176.22 1psb n GLY 64 N 0.37 -0.50 0.16 2.75 0.00 -0.13 -4.85 105.19 103.00 1psb n GLY 64 Ca 0.03 0.07 0.02 0.00 0.00 0.00 0.00 46.02 46.14 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 -2.21 1.98 0.00 1.61 2.03 -1.26 -5.02 116.55 113.67 1psb n ASP 65 Ca -0.06 -1.76 0.00 0.00 0.52 0.00 0.00 54.79 53.49 1psb n ASP 65 Cb 0.57 -0.05 0.00 0.00 -0.72 0.00 0.00 41.12 40.93 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 -0.11 1.24 3.68 0.27 0.00 -1.26 -4.87 105.19 104.14 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 2.72 -3.20 1.61 0.28 -1.26 -4.71 120.64 116.08 1psb n GLU 67 Ca 0.00 0.99 -0.39 0.00 -0.16 0.00 0.00 57.16 57.60 1psb n GLU 67 Cb 0.00 -2.89 -0.06 0.00 1.43 0.00 0.00 31.44 29.93 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 0.89 4.00 0.31 0.00 2.15 -1.26 -0.24 116.67 122.52 1psb s ASP 69 Ca 0.29 1.83 0.08 0.00 0.43 0.00 0.00 52.55 55.18 1psb s ASP 69 Cb -0.16 -2.47 0.86 0.00 -0.30 0.00 0.00 42.92 40.85 1psb s ASP 69 CO 0.12 -2.36 1.71 0.15 -0.17 0.00 0.00 175.17 174.62 1psb h PHE 70 N -1.35 0.89 -0.74 -5.34 3.57 -1.14 0.14 116.94 112.96 1psb h PHE 70 Ca -0.45 0.04 0.03 0.00 3.53 0.00 0.00 57.97 61.12 1psb h PHE 70 Cb 1.25 -0.24 -0.04 0.00 2.79 0.00 0.00 35.95 39.70 1psb h PHE 70 CO 0.54 0.00 0.47 0.37 -2.23 0.00 0.00 178.31 177.46 1psb h GLN 71 N 0.50 0.90 -0.24 1.11 5.75 -1.91 0.21 115.11 121.42 1psb h GLN 71 Ca 0.63 -0.05 -0.15 0.00 -0.15 0.00 0.00 58.65 58.93 1psb h GLN 71 Cb 1.22 -0.20 -0.00 0.00 1.07 0.00 0.00 27.48 29.57 1psb h GLN 71 CO -0.51 0.60 -0.42 0.93 -2.65 0.00 0.00 178.83 176.78 1psb h GLU 72 N 0.93 0.71 -0.32 1.69 4.39 -1.13 0.17 114.58 121.02 1psb h GLU 72 Ca 0.29 -0.44 0.07 0.00 0.34 0.00 0.00 59.36 59.62 1psb h GLU 72 Cb -0.00 0.05 -0.07 0.00 -0.10 0.00 0.00 28.75 28.63 1psb h GLU 72 CO -0.10 1.06 -0.12 0.35 -1.16 0.00 0.00 179.01 179.03 1psb h PHE 73 N 0.43 -0.29 -0.56 4.33 3.57 -0.87 -0.00 116.94 123.55 1psb h PHE 73 Ca 0.02 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.60 1psb h PHE 73 Cb 1.02 0.18 -0.05 0.00 2.79 0.00 0.00 35.95 39.89 1psb h PHE 73 CO 0.08 -0.19 0.30 0.52 -2.23 0.00 0.00 178.31 176.79 1psb h MET 74 N -0.06 0.56 -0.41 1.11 2.86 -0.31 0.13 114.93 118.80 1psb h MET 74 Ca 0.16 -0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.81 1psb h MET 74 Cb 0.31 -0.13 -0.04 0.00 0.06 0.00 0.00 31.60 31.80 1psb h MET 74 CO -0.36 0.37 0.15 0.00 1.06 0.00 0.00 176.91 178.12 1psb h ALA 75 N 1.29 0.49 0.21 6.32 0.00 -0.37 0.20 119.26 127.40 1psb h ALA 75 Ca 0.25 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1psb h ALA 75 Cb 0.14 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1psb h ALA 75 CO -0.16 -0.24 -0.12 0.35 0.00 0.00 0.00 179.25 179.09 1psb h PHE 76 N 0.32 -0.31 -0.77 0.00 3.57 -0.38 -2.49 116.94 116.88 1psb h PHE 76 Ca 0.19 -0.00 0.15 0.00 3.53 0.00 0.00 57.97 61.83 1psb h PHE 76 Cb 0.17 0.11 -0.10 0.00 2.79 0.00 0.00 35.95 38.91 1psb h PHE 76 CO -0.15 -0.19 0.31 0.28 -2.23 0.00 0.00 178.31 176.34 1psb h VAL 77 N -0.31 0.64 0.32 1.41 2.07 -0.41 -0.80 116.25 119.17 1psb h VAL 77 Ca -0.02 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.34 1psb h VAL 77 Cb 0.25 0.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.16 1psb h VAL 77 CO 0.03 0.08 -0.25 0.00 0.02 0.00 0.00 177.57 177.46 1psb h ALA 78 N 1.57 -0.56 -0.47 1.67 0.00 -0.18 0.24 119.26 121.53 1psb h ALA 78 Ca 0.43 -0.10 -0.13 0.00 0.00 0.00 0.00 54.91 55.11 1psb h ALA 78 Cb 0.67 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 1psb h ALA 78 CO -0.42 -0.84 -0.22 0.00 0.00 0.00 0.00 179.25 177.78 1psb h MET 79 N -0.57 0.98 -0.28 0.00 -0.00 -1.14 0.13 114.93 114.04 1psb h MET 79 Ca -0.02 -0.42 0.04 0.00 -0.00 0.00 0.00 59.70 59.29 1psb h MET 79 Cb 0.50 -0.03 -0.04 0.00 -0.00 0.00 0.00 31.60 32.03 1psb h MET 79 CO -0.01 1.10 0.06 0.82 -0.00 0.00 0.00 176.91 178.88 1psb h ILE 80 N 0.83 0.86 -0.59 -0.10 1.08 -1.05 -0.34 117.51 118.20 1psb h ILE 80 Ca 0.11 -0.06 -0.02 0.00 -0.39 0.00 0.00 64.86 64.50 1psb h ILE 80 Cb 0.80 0.69 -0.03 0.00 -3.07 0.00 0.00 36.82 35.21 1psb h ILE 80 CO 0.07 0.03 0.31 0.74 -0.69 0.00 0.00 178.15 178.60 1psb h THR 81 N 0.16 1.20 -0.46 -0.27 2.02 -0.18 -0.62 112.91 114.76 1psb h THR 81 Ca 0.13 -0.53 0.08 0.00 0.77 0.00 0.00 66.41 66.85 1psb h THR 81 Cb 0.14 0.47 -0.06 0.00 -1.74 0.00 0.00 68.15 66.95 1psb h THR 81 CO -0.17 0.22 0.09 0.74 0.37 0.00 0.00 175.52 176.77 1psb h THR 82 N 0.80 0.75 -0.48 3.16 2.02 -0.28 0.25 112.91 119.13 1psb h THR 82 Ca 0.21 -0.08 0.02 0.00 0.77 0.00 0.00 66.41 67.33 1psb h THR 82 Cb 0.08 0.50 -0.03 0.00 -1.74 0.00 0.00 68.15 66.95 1psb h THR 82 CO -0.03 0.04 0.29 0.00 0.37 0.00 0.00 175.52 176.19 1psb h ALA 83 N 1.36 0.61 -0.44 6.16 0.00 -0.45 0.38 119.26 126.87 1psb h ALA 83 Ca 0.23 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.15 1psb h ALA 83 Cb 0.29 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1psb h ALA 83 CO -0.30 -0.01 0.25 0.00 0.00 0.00 0.00 179.25 179.19 1psb h HIS 85 N 0.51 -0.97 -0.42 0.00 6.17 -0.13 0.11 115.15 120.42 1psb h HIS 85 Ca 0.18 0.02 0.07 0.00 0.71 0.00 0.00 60.37 61.35 1psb h HIS 85 Cb 0.02 0.40 -0.06 0.00 2.52 0.00 0.00 27.41 30.29 1psb h HIS 85 CO -0.07 -0.48 0.04 0.93 0.71 0.00 0.00 177.93 179.06 1psb h GLU 86 N -0.65 0.15 0.09 5.26 5.08 -0.68 0.20 114.58 124.03 1psb h GLU 86 Ca 0.01 -0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.38 1psb h GLU 86 Cb 0.64 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.81 1psb h GLU 86 CO -0.15 0.10 -0.37 0.35 -1.00 0.00 0.00 179.01 177.94 1psb h PHE 87 N 0.16 -1.03 -0.32 4.33 3.57 -0.73 0.40 116.94 123.32 1psb h PHE 87 Ca 0.21 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.64 1psb h PHE 87 Cb 0.28 0.44 -0.01 0.00 2.79 0.00 0.00 35.95 39.45 1psb h PHE 87 CO -0.24 -0.47 -0.21 0.35 -2.23 0.00 0.00 178.31 175.50 1psb h PHE 88 N -0.59 0.66 0.08 0.41 3.57 -0.34 -3.31 116.94 117.44 1psb h PHE 88 Ca 0.03 -0.14 -0.00 0.00 3.53 0.00 0.00 57.97 61.39 1psb h PHE 88 Cb 0.63 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.20 1psb h PHE 88 CO -0.34 0.76 -0.04 1.49 -2.23 0.00 0.00 178.31 177.95 1psb h GLU 89 N 0.53 -0.11 -3.79 1.11 4.81 -0.44 -3.38 114.58 113.31 1psb h GLU 89 Ca 0.08 0.01 -0.74 0.00 -0.13 0.00 0.00 59.36 58.58 1psb h GLU 89 Cb 0.65 0.02 -0.11 0.00 0.63 0.00 0.00 28.75 29.95 1psb h GLU 89 CO 0.05 -0.07 2.43 1.58 -0.73 0.00 0.00 179.01 182.27 1psb n HIS 90 N -2.80 3.27 0.58 0.92 -0.00 0.12 -5.08 115.22 112.22 1psb n HIS 90 Ca -0.01 -2.88 0.05 0.00 0.46 0.00 0.00 57.72 55.33 1psb n HIS 90 Cb 0.04 -2.20 0.28 0.00 -0.12 0.00 0.00 29.99 27.99 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19