#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 -0.15 -0.99 4.33 4.39 -2.05 0.14 114.58 120.25 1psb h GLU 2 Ca 0.00 0.01 0.01 0.00 0.34 0.00 0.00 59.36 59.72 1psb h GLU 2 Cb 0.00 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 28.64 1psb h GLU 2 CO 0.00 -0.10 0.64 -0.07 -1.16 0.00 0.00 179.01 178.32 1psb h LEU 3 N -0.16 1.14 -0.25 1.33 3.38 -2.05 0.51 115.31 119.22 1psb h LEU 3 Ca 0.23 -0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.15 1psb h LEU 3 Cb 0.54 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1psb h LEU 3 CO -0.64 0.84 0.10 -0.33 0.09 0.00 0.00 178.44 178.49 1psb h GLU 4 N 1.34 0.38 -0.05 1.13 5.08 -1.24 0.95 114.58 122.17 1psb h GLU 4 Ca 0.36 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.65 1psb h GLU 4 Cb -0.14 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.05 1psb h GLU 4 CO -0.08 0.42 0.03 0.87 -1.00 0.00 0.00 179.01 179.25 1psb h LYS 5 N 0.25 0.06 -0.15 2.33 1.79 -0.70 0.52 116.57 120.67 1psb h LYS 5 Ca 0.08 -0.01 0.05 0.00 -2.18 0.00 0.00 60.65 58.60 1psb h LYS 5 Cb 0.19 -0.01 -0.07 0.00 -1.58 0.00 0.00 32.23 30.76 1psb h LYS 5 CO -0.01 0.08 -0.36 0.00 -1.08 0.00 0.00 179.45 178.08 1psb h ALA 6 N 0.98 -0.45 -0.08 3.86 0.00 -0.79 -0.23 119.26 122.56 1psb h ALA 6 Ca 0.02 0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.98 1psb h ALA 6 Cb 0.03 0.69 -0.05 0.00 0.00 0.00 0.00 17.79 18.46 1psb h ALA 6 CO -0.00 -0.84 -0.27 0.28 0.00 0.00 0.00 179.25 178.41 1psb h VAL 7 N -0.42 0.38 -0.27 0.00 2.07 -0.44 0.48 116.25 118.05 1psb h VAL 7 Ca 0.09 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.57 1psb h VAL 7 Cb 0.58 0.38 -0.02 0.00 -1.52 0.00 0.00 31.29 30.71 1psb h VAL 7 CO -0.39 0.00 -0.03 -0.37 0.02 0.00 0.00 177.57 176.80 1psb h VAL 8 N -0.37 1.18 -0.25 2.57 -1.51 -0.67 -0.46 116.25 116.74 1psb h VAL 8 Ca 0.08 -0.73 0.02 0.00 -1.23 0.00 0.00 66.70 64.85 1psb h VAL 8 Cb 0.49 1.01 -0.02 0.00 -2.13 0.00 0.00 31.29 30.64 1psb h VAL 8 CO -0.29 0.24 0.11 0.00 -1.23 0.00 0.00 177.57 176.40 1psb h ALA 9 N 1.58 0.29 -0.12 5.19 0.00 -0.18 0.87 119.26 126.89 1psb h ALA 9 Ca 0.09 0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.05 1psb h ALA 9 Cb 0.31 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1psb h ALA 9 CO 0.01 -0.30 -0.15 -0.07 0.00 0.00 0.00 179.25 178.75 1psb h LEU 10 N 0.24 -0.46 0.16 0.00 3.38 0.23 -0.40 115.31 118.46 1psb h LEU 10 Ca 0.11 0.08 0.01 0.00 0.09 0.00 0.00 57.88 58.17 1psb h LEU 10 Cb 0.05 0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 1psb h LEU 10 CO -0.09 -0.19 -0.17 0.40 0.09 0.00 0.00 178.44 178.48 1psb h ILE 11 N -0.19 0.62 0.01 1.22 2.04 -0.88 -0.20 117.51 120.13 1psb h ILE 11 Ca 0.09 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.95 1psb h ILE 11 Cb 0.32 0.62 0.00 0.00 -0.74 0.00 0.00 36.82 37.02 1psb h ILE 11 CO -0.23 0.00 -0.01 -0.78 0.00 0.00 0.00 178.15 177.13 1psb h ASP 12 N -0.36 -0.01 -0.02 1.72 3.58 -0.61 0.35 116.42 121.07 1psb h ASP 12 Ca 0.01 -0.29 0.01 0.00 0.42 0.00 0.00 57.03 57.18 1psb h ASP 12 Cb 0.35 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.40 1psb h ASP 12 CO -0.05 0.28 -0.03 0.58 -2.88 0.00 0.00 179.24 177.14 1psb h VAL 13 N -0.31 0.93 -0.47 2.25 2.07 -1.08 -0.98 116.25 118.66 1psb h VAL 13 Ca -0.00 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.61 1psb h VAL 13 Cb 0.30 0.93 -0.09 0.00 -1.52 0.00 0.00 31.29 30.90 1psb h VAL 13 CO 0.00 0.00 -0.16 0.15 0.02 0.00 0.00 177.57 177.59 1psb h PHE 14 N -0.04 -0.36 -0.49 1.57 3.04 -0.89 -1.17 116.94 118.60 1psb h PHE 14 Ca 0.02 0.05 0.09 0.00 3.98 0.00 0.00 57.97 62.10 1psb h PHE 14 Cb 0.06 0.23 -0.07 0.00 2.56 0.00 0.00 35.95 38.73 1psb h PHE 14 CO -0.11 -0.24 0.06 1.25 -2.02 0.00 0.00 178.31 177.25 1psb h HIS 15 N -0.05 0.09 -0.48 0.41 2.76 -0.18 0.20 115.15 117.90 1psb h HIS 15 Ca 0.23 0.03 0.05 0.00 -2.20 0.00 0.00 60.37 58.48 1psb h HIS 15 Cb 0.40 0.03 -0.05 0.00 1.55 0.00 0.00 27.41 29.34 1psb h HIS 15 CO -0.44 -0.04 0.20 1.96 -1.30 0.00 0.00 177.93 178.31 1psb h GLN 16 N 0.19 0.39 -0.01 5.26 1.08 0.04 -0.13 115.11 121.93 1psb h GLN 16 Ca 0.24 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.40 1psb h GLN 16 Cb 0.34 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 27.69 1psb h GLN 16 CO -0.35 0.26 -0.08 1.88 -0.95 0.00 0.00 178.83 179.59 1psb h TYR 17 N 0.40 0.09 -0.53 2.96 -1.99 -1.07 -3.35 116.97 113.48 1psb h TYR 17 Ca 0.22 -0.05 -0.01 0.00 2.00 0.00 0.00 58.73 60.89 1psb h TYR 17 Cb 0.19 -0.01 -0.03 0.00 2.00 0.00 0.00 36.73 38.88 1psb h TYR 17 CO -0.13 0.79 0.28 0.66 -0.00 0.00 0.00 178.16 179.76 1psb h SER 18 N -0.63 0.65 -0.03 3.88 4.64 -0.50 -2.36 113.55 119.20 1psb h SER 18 Ca -0.01 -0.05 0.01 0.00 -0.47 0.00 0.00 61.79 61.27 1psb h SER 18 Cb 0.81 -0.16 -0.00 0.00 -0.31 0.00 0.00 62.40 62.74 1psb h SER 18 CO 0.02 0.53 0.04 1.23 -0.87 0.00 0.00 176.83 177.77 1psb h GLY 19 N 0.81 0.00 0.05 -0.77 0.00 -1.11 -2.63 103.07 99.42 1psb h GLY 19 Ca 0.19 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.52 1psb h GLY 19 CO -0.03 0.00 -0.01 3.21 0.00 0.00 0.00 176.54 179.71 1psb h ARG 20 N 0.00 -0.02 -3.44 4.80 3.08 -1.59 -3.43 114.38 113.77 1psb h ARG 20 Ca 0.01 0.00 -0.32 0.00 0.07 0.00 0.00 59.98 59.74 1psb h ARG 20 Cb 0.09 0.00 -0.36 0.00 0.08 0.00 0.00 29.97 29.78 1psb h ARG 20 CO -0.00 0.66 -0.73 -1.21 -1.07 0.00 0.00 179.97 177.62 1psb s GLU 21 N -2.25 -0.05 0.00 0.04 2.02 -1.21 -4.95 118.70 112.29 1psb s GLU 21 Ca -0.14 0.26 0.00 0.00 0.02 0.00 0.00 54.97 55.11 1psb s GLU 21 Cb -0.02 -0.34 0.00 0.00 0.10 0.00 0.00 34.13 33.87 1psb s GLU 21 CO 0.50 -0.23 0.00 0.41 0.02 0.00 0.00 175.26 175.97 1psb n GLY 22 N 4.59 1.24 3.77 -1.39 0.00 -1.26 -1.52 105.19 110.62 1psb n GLY 22 Ca -0.19 -0.94 -0.01 0.00 0.00 0.00 0.00 46.02 44.89 1psb n GLY 22 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1psb s ASP 23 N -4.00 -0.06 0.16 1.61 1.47 -0.56 -4.94 116.67 110.34 1psb s ASP 23 Ca 0.00 -0.33 0.09 0.00 1.18 0.00 0.00 52.55 53.49 1psb s ASP 23 Cb 0.00 0.31 0.49 0.00 -0.34 0.00 0.00 42.92 43.38 1psb s ASP 23 CO 0.00 -0.60 1.21 2.29 0.68 0.00 0.00 175.17 178.75 1psb n LYS 24 N -0.59 0.06 0.00 2.11 2.85 -1.25 -0.52 118.16 120.82 1psb n LYS 24 Ca -0.05 0.51 0.04 0.00 -1.05 0.00 0.00 58.31 57.76 1psb n LYS 24 Cb 0.61 -1.81 0.01 0.00 -0.65 0.00 0.00 35.03 33.19 1psb n LYS 24 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 1psb n HIS 25 N -1.79 0.00 -3.73 5.58 -0.00 -1.26 -4.53 115.22 109.48 1psb n HIS 25 Ca -0.01 0.00 -0.14 0.00 0.46 0.00 0.00 57.72 58.03 1psb n HIS 25 Cb 0.13 0.00 -0.15 0.00 -0.12 0.00 0.00 29.99 29.85 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 -0.96 0.09 -0.25 1.57 1.02 0.33 -0.91 119.74 120.62 1psb s LYS 26 Ca 0.07 0.41 -0.18 0.00 0.02 0.00 0.00 55.97 56.29 1psb s LYS 26 Cb 0.06 -0.19 -0.03 0.00 -0.52 0.00 0.00 37.83 37.15 1psb s LYS 26 CO 0.16 -0.19 0.50 -0.51 -0.92 0.00 0.00 175.35 174.39 1psb s LEU 27 N 1.34 4.06 0.56 3.17 1.43 0.10 -1.50 118.68 127.85 1psb s LEU 27 Ca -0.07 0.52 -0.15 0.00 -1.03 0.00 0.00 54.13 53.40 1psb s LEU 27 Cb -0.12 -2.64 -0.06 0.00 0.03 0.00 0.00 46.19 43.40 1psb s LEU 27 CO -0.06 -0.26 1.01 -0.75 0.23 0.00 0.00 176.35 176.52 1psb s LYS 28 N 2.18 3.68 0.44 1.70 2.47 -0.58 -1.05 119.74 128.58 1psb s LYS 28 Ca 0.21 0.97 0.15 0.00 -1.56 0.00 0.00 55.97 55.74 1psb s LYS 28 Cb -0.16 -2.09 1.06 0.00 -1.46 0.00 0.00 37.83 35.18 1psb s LYS 28 CO 0.09 -0.50 1.96 1.57 0.16 0.00 0.00 175.35 178.63 1psb h LYS 29 N 0.46 0.38 -0.51 4.03 2.10 -1.89 0.29 116.57 121.43 1psb h LYS 29 Ca -0.46 -0.02 0.10 0.00 -2.00 0.00 0.00 60.65 58.26 1psb h LYS 29 Cb 1.19 -0.09 -0.08 0.00 -0.90 0.00 0.00 32.23 32.36 1psb h LYS 29 CO 0.60 0.25 0.04 0.66 -2.00 0.00 0.00 179.45 179.00 1psb h SER 30 N 0.39 -0.14 0.06 7.07 4.64 -1.93 0.51 113.55 124.15 1psb h SER 30 Ca 0.31 0.11 -0.11 0.00 -0.47 0.00 0.00 61.79 61.63 1psb h SER 30 Cb 0.69 0.18 0.01 0.00 -0.31 0.00 0.00 62.40 62.97 1psb h SER 30 CO -0.09 -0.04 -0.47 -0.33 -0.87 0.00 0.00 176.83 175.03 1psb h GLU 31 N 0.16 0.21 -0.85 4.77 4.39 -0.85 -3.20 114.58 119.21 1psb h GLU 31 Ca 0.26 -0.31 0.09 0.00 0.34 0.00 0.00 59.36 59.74 1psb h GLU 31 Cb 0.38 0.11 -0.07 0.00 -0.10 0.00 0.00 28.75 29.06 1psb h GLU 31 CO -0.39 1.11 0.50 1.25 -1.16 0.00 0.00 179.01 180.31 1psb h LEU 32 N -0.54 0.73 0.51 1.33 7.12 -0.85 0.11 115.31 123.72 1psb h LEU 32 Ca -0.08 0.04 -0.01 0.00 0.13 0.00 0.00 57.88 57.96 1psb h LEU 32 Cb 1.32 -0.10 -0.02 0.00 -0.53 0.00 0.00 40.66 41.33 1psb h LEU 32 CO 0.09 0.42 -0.51 0.50 -0.13 0.00 0.00 178.44 178.81 1psb h LYS 33 N 0.85 -0.98 -0.69 1.25 3.64 -0.95 0.31 116.57 120.00 1psb h LYS 33 Ca 0.40 0.07 -0.08 0.00 -1.27 0.00 0.00 60.65 59.77 1psb h LYS 33 Cb 0.34 0.22 -0.03 0.00 -0.41 0.00 0.00 32.23 32.36 1psb h LYS 33 CO -0.24 -0.65 0.13 1.05 -2.27 0.00 0.00 179.45 177.47 1psb h GLU 34 N -1.02 1.12 -0.17 1.90 4.11 -1.46 -0.88 114.58 118.19 1psb h GLU 34 Ca -0.06 -0.29 0.05 0.00 0.07 0.00 0.00 59.36 59.13 1psb h GLU 34 Cb 0.88 -0.14 -0.07 0.00 0.50 0.00 0.00 28.75 29.93 1psb h GLU 34 CO -0.06 1.01 -0.35 1.25 0.07 0.00 0.00 179.01 180.93 1psb h LEU 35 N 1.06 -1.10 0.26 3.06 7.12 -0.59 0.13 115.31 125.25 1psb h LEU 35 Ca 0.21 0.16 -0.01 0.00 0.13 0.00 0.00 57.88 58.37 1psb h LEU 35 Cb 0.42 0.47 0.00 0.00 -0.53 0.00 0.00 40.66 41.02 1psb h LEU 35 CO 0.01 -0.37 -0.12 0.40 -0.13 0.00 0.00 178.44 178.22 1psb h ILE 36 N -0.40 0.79 -0.54 4.05 1.08 -0.63 0.96 117.51 122.82 1psb h ILE 36 Ca 0.10 -0.40 0.11 0.00 -0.39 0.00 0.00 64.86 64.28 1psb h ILE 36 Cb 0.57 1.02 -0.10 0.00 -3.07 0.00 0.00 36.82 35.23 1psb h ILE 36 CO -0.39 0.09 -0.16 0.78 -0.69 0.00 0.00 178.15 177.77 1psb h ASN 37 N -0.56 -0.59 0.03 1.72 2.35 -0.94 0.35 115.58 117.94 1psb h ASN 37 Ca -0.04 0.17 -0.00 0.00 -0.55 0.00 0.00 56.30 55.88 1psb h ASN 37 Cb 0.41 0.37 0.00 0.00 0.05 0.00 0.00 38.32 39.15 1psb h ASN 37 CO 0.06 -0.20 -0.02 -1.13 -1.65 0.00 0.00 177.43 174.49 1psb h ASN 38 N -0.03 -0.04 0.65 5.81 -1.24 -0.67 -3.32 115.58 116.74 1psb h ASN 38 Ca 0.26 -0.37 -0.27 0.00 0.71 0.00 0.00 56.30 56.62 1psb h ASN 38 Cb 0.43 0.01 0.00 0.00 0.73 0.00 0.00 38.32 39.49 1psb h ASN 38 CO -0.57 0.64 -1.23 -0.33 -1.29 0.00 0.00 177.43 174.65 1psb h GLU 39 N -0.99 0.26 -0.56 6.67 3.07 -0.78 -3.27 114.58 118.97 1psb h GLU 39 Ca -0.00 -0.44 0.00 0.00 -0.50 0.00 0.00 59.36 58.41 1psb h GLU 39 Cb 0.41 0.16 0.00 0.00 -0.84 0.00 0.00 28.75 28.48 1psb h GLU 39 CO 0.01 1.21 0.00 -0.11 -1.40 0.00 0.00 179.01 178.72 1psb n LEU 40 N -3.53 3.05 -0.12 1.33 7.94 0.11 -4.61 117.00 121.17 1psb n LEU 40 Ca -0.08 -1.54 0.16 0.00 -1.11 0.00 0.00 56.01 53.45 1psb n LEU 40 Cb 1.02 -0.42 0.55 0.00 0.53 0.00 0.00 43.42 45.10 1psb n LEU 40 CO 0.54 0.60 1.20 0.77 -1.11 0.00 0.00 177.39 179.39 1psb h SER 41 N 2.76 0.29 0.77 1.96 4.64 -1.64 0.10 113.55 122.43 1psb h SER 41 Ca 0.00 0.02 -0.13 0.00 -0.47 0.00 0.00 61.79 61.21 1psb h SER 41 Cb 0.90 -0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 62.93 1psb h SER 41 CO 0.10 0.16 -0.61 -0.74 -0.87 0.00 0.00 176.83 174.87 1psb h HIS 42 N 0.31 0.00 0.00 4.77 -0.00 -1.89 -3.36 115.15 114.98 1psb h HIS 42 Ca 0.33 0.00 -0.11 0.00 -0.00 0.00 0.00 60.37 60.59 1psb h HIS 42 Cb 0.86 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 28.26 1psb h HIS 42 CO -0.00 0.61 -0.97 1.19 -0.00 0.00 0.00 177.93 178.76 1psb n PHE 43 N -3.65 0.79 -4.19 5.26 3.01 -0.18 -4.96 117.46 113.54 1psb n PHE 43 Ca -0.01 0.34 -0.35 0.00 1.01 0.00 0.00 57.45 58.44 1psb n PHE 43 Cb 0.64 -0.87 -0.08 0.00 -0.01 0.00 0.00 39.48 39.16 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 -8.02 3.87 0.79 4.37 1.02 0.18 -5.11 118.68 115.77 1psb s LEU 44 Ca -0.23 0.25 -0.11 0.00 0.02 0.00 0.00 54.13 54.06 1psb s LEU 44 Cb 0.05 -1.93 0.06 0.00 0.02 0.00 0.00 46.19 44.39 1psb s LEU 44 CO 0.38 0.38 1.08 -1.83 0.02 0.00 0.00 176.35 176.39 1psb s GLU 45 N -0.99 2.17 0.37 1.70 -1.05 -1.26 -4.10 118.70 115.54 1psb s GLU 45 Ca 0.14 0.95 -0.28 0.00 -0.15 0.00 0.00 54.97 55.64 1psb s GLU 45 Cb -0.12 -1.90 -0.11 0.00 -0.44 0.00 0.00 34.13 31.56 1psb s GLU 45 CO 0.04 -1.64 1.37 -0.85 0.95 0.00 0.00 175.26 175.12 1psb n GLU 46 N -3.49 2.31 -3.66 -4.83 0.28 -1.26 -4.94 120.64 105.05 1psb n GLU 46 Ca 0.08 0.81 -0.36 0.00 -0.16 0.00 0.00 57.16 57.53 1psb n GLU 46 Cb 0.54 -2.47 -0.07 0.00 1.43 0.00 0.00 31.44 30.86 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 -1.12 4.18 0.16 3.84 1.01 -1.26 -4.88 121.20 123.13 1psb s ILE 47 Ca 0.55 -3.55 -0.07 0.00 0.00 0.00 0.00 60.65 57.59 1psb s ILE 47 Cb -0.52 -3.63 -0.06 0.00 0.01 0.00 0.00 42.46 38.26 1psb s ILE 47 CO 0.62 -1.02 1.47 0.07 0.00 0.00 0.00 174.94 176.08 1psb h LYS 48 N 6.38 0.74 -6.03 2.79 2.10 -1.97 -3.43 116.57 117.14 1psb h LYS 48 Ca 0.10 -0.45 -0.59 0.00 -2.00 0.00 0.00 60.65 57.72 1psb h LYS 48 Cb 0.86 0.04 -0.10 0.00 -0.90 0.00 0.00 32.23 32.13 1psb h LYS 48 CO 0.80 1.07 1.12 -2.00 -2.00 0.00 0.00 179.45 178.44 1psb s GLU 49 N -4.13 3.35 0.38 0.07 2.12 -1.26 -4.87 118.70 114.36 1psb s GLU 49 Ca -0.09 -0.76 0.20 0.00 0.36 0.00 0.00 54.97 54.68 1psb s GLU 49 Cb 0.11 -4.65 1.20 0.00 0.26 0.00 0.00 34.13 31.05 1psb s GLU 49 CO 0.87 -2.09 1.66 0.37 -0.54 0.00 0.00 175.26 175.53 1psb h GLN 50 N 9.78 0.24 -0.87 4.30 -0.00 -2.01 0.12 115.11 126.68 1psb h GLN 50 Ca -0.08 -0.01 0.04 0.00 -0.00 0.00 0.00 58.65 58.60 1psb h GLN 50 Cb 1.04 -0.05 -0.05 0.00 0.00 0.00 0.00 27.48 28.41 1psb h GLN 50 CO 1.30 0.16 0.57 0.93 0.00 0.00 0.00 178.83 181.79 1psb h GLU 51 N 0.25 1.02 -0.08 1.69 3.07 -1.99 -0.48 114.58 118.06 1psb h GLU 51 Ca 0.74 -0.06 -0.24 0.00 -0.50 0.00 0.00 59.36 59.31 1psb h GLU 51 Cb 1.94 -0.23 0.01 0.00 -0.84 0.00 0.00 28.75 29.63 1psb h GLU 51 CO -0.51 0.68 -0.88 0.28 -1.40 0.00 0.00 179.01 177.18 1psb h VAL 52 N 1.05 1.30 -0.08 3.13 2.07 -1.17 0.12 116.25 122.66 1psb h VAL 52 Ca 0.35 -2.11 0.02 0.00 0.82 0.00 0.00 66.70 65.78 1psb h VAL 52 Cb 0.07 2.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.98 1psb h VAL 52 CO -0.11 0.66 -0.06 -0.37 0.02 0.00 0.00 177.57 177.71 1psb h VAL 53 N 0.45 0.82 -0.82 2.57 -1.51 -1.35 0.71 116.25 117.11 1psb h VAL 53 Ca -0.08 0.00 0.08 0.00 -1.23 0.00 0.00 66.70 65.47 1psb h VAL 53 Cb 1.51 0.82 -0.07 0.00 -2.13 0.00 0.00 31.29 31.42 1psb h VAL 53 CO 0.17 0.00 0.48 -0.78 -1.23 0.00 0.00 177.57 176.22 1psb h ASP 54 N -0.07 0.72 0.00 4.19 3.58 -1.00 -0.72 116.42 123.12 1psb h ASP 54 Ca 0.05 0.04 -0.00 0.00 0.42 0.00 0.00 57.03 57.54 1psb h ASP 54 Cb 0.15 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.09 1psb h ASP 54 CO -0.12 0.43 -0.00 0.50 -2.88 0.00 0.00 179.24 177.17 1psb h LYS 55 N 0.84 -0.00 -0.56 0.28 1.63 0.11 0.19 116.57 119.07 1psb h LYS 55 Ca 0.38 0.00 -0.07 0.00 -0.85 0.00 0.00 60.65 60.11 1psb h LYS 55 Cb 0.28 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.89 1psb h LYS 55 CO -0.22 0.13 0.07 -0.39 -3.45 0.00 0.00 179.45 175.60 1psb h VAL 56 N -0.14 1.25 0.19 2.00 -1.51 -0.55 0.40 116.25 117.89 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 0.13 0.74 -0.01 0.00 -2.13 0.00 0.00 31.29 30.02 1psb h VAL 56 CO 0.00 0.35 -0.15 0.24 -1.23 0.00 0.00 177.57 176.78 1psb h MET 57 N 0.85 -0.33 -0.71 5.19 2.86 -1.00 -2.88 114.93 118.91 1psb h MET 57 Ca 0.17 0.02 0.13 0.00 -2.06 0.00 0.00 59.70 57.97 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 -0.22 0.26 1.49 1.06 0.00 0.00 176.91 179.51 1psb h GLU 58 N -0.35 0.40 -0.57 1.72 4.81 -0.01 0.57 114.58 121.15 1psb h GLU 58 Ca -0.01 -0.02 0.12 0.00 -0.13 0.00 0.00 59.36 59.32 1psb h GLU 58 Cb 0.31 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.57 1psb h GLU 58 CO -0.01 0.26 0.39 1.15 -0.73 0.00 0.00 179.01 180.07 1psb h THR 59 N 0.41 0.84 -0.01 0.32 2.02 -0.73 -1.11 112.91 114.64 1psb h THR 59 Ca 0.38 -0.09 0.00 0.00 0.77 0.00 0.00 66.41 67.47 1psb h THR 59 Cb 0.57 0.54 0.00 0.00 -1.74 0.00 0.00 68.15 67.52 1psb h THR 59 CO -0.39 0.05 -0.61 0.18 0.37 0.00 0.00 175.52 175.12 1psb n LEU 60 N -4.45 1.37 -3.63 2.58 7.99 0.78 -4.90 117.00 116.75 1psb n LEU 60 Ca 0.10 -0.64 -0.43 0.00 -0.01 0.00 0.00 56.01 55.03 1psb n LEU 60 Cb 0.45 0.00 -0.05 0.00 -0.11 0.00 0.00 43.42 43.71 1psb n LEU 60 CO 0.35 0.28 2.19 -0.67 -1.51 0.00 0.00 177.39 178.03 1psb n ASP 61 N -0.70 2.71 0.31 -1.43 2.03 0.16 -4.66 116.55 114.98 1psb n ASP 61 Ca 0.06 -2.70 0.19 0.00 0.52 0.00 0.00 54.79 52.86 1psb n ASP 61 Cb 0.35 -1.18 1.05 0.00 -0.72 0.00 0.00 41.12 40.61 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 7.63 0.00 1.08 1.67 0.02 -1.88 -0.13 113.55 121.94 1psb h SER 62 Ca 0.44 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.39 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 1.95 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 178.08 1psb h ASP 63 N 0.00 0.00 -5.89 3.07 3.32 -1.88 -3.47 116.42 111.58 1psb h ASP 63 Ca 0.00 0.00 -0.42 0.00 0.02 0.00 0.00 57.03 56.63 1psb h ASP 63 Cb 0.02 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 39.45 1psb h ASP 63 CO -0.00 0.00 -0.63 0.61 -1.72 0.00 0.00 179.24 177.50 1psb n GLY 64 N 0.42 -0.47 0.15 2.75 0.00 -0.06 -4.85 105.19 103.12 1psb n GLY 64 Ca 0.03 0.10 0.01 0.00 0.00 0.00 0.00 46.02 46.16 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 -2.39 2.09 0.00 1.61 2.03 -1.26 -5.01 116.55 113.61 1psb n ASP 65 Ca 0.02 -1.88 0.00 0.00 0.52 0.00 0.00 54.79 53.45 1psb n ASP 65 Cb 0.52 -0.05 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 -0.19 1.47 3.75 0.27 0.00 -1.26 -4.89 105.19 104.34 1psb n GLY 66 Ca 0.03 -0.01 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 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 2.14 -3.72 1.61 0.28 -1.26 -4.72 120.64 114.96 1psb n GLU 67 Ca 0.00 0.76 -0.36 0.00 -0.16 0.00 0.00 57.16 57.41 1psb n GLU 67 Cb 0.00 -2.59 -0.09 0.00 1.43 0.00 0.00 31.44 30.19 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 0.78 4.22 0.30 0.00 -1.08 -1.26 -0.72 116.67 118.91 1psb s ASP 69 Ca 0.07 1.88 0.06 0.00 -0.52 0.00 0.00 52.55 54.04 1psb s ASP 69 Cb -0.13 -2.52 0.81 0.00 -1.46 0.00 0.00 42.92 39.62 1psb s ASP 69 CO 0.02 -2.23 1.70 0.15 0.52 0.00 0.00 175.17 175.33 1psb h PHE 70 N -1.26 0.74 -0.85 -5.34 3.57 -1.42 0.21 116.94 112.60 1psb h PHE 70 Ca -0.44 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.10 1psb h PHE 70 Cb 1.24 -0.18 -0.04 0.00 2.79 0.00 0.00 35.95 39.76 1psb h PHE 70 CO 0.56 -0.05 0.53 1.96 -2.23 0.00 0.00 178.31 179.08 1psb h GLN 71 N 0.42 1.14 -0.36 1.11 4.20 -1.92 0.13 115.11 119.83 1psb h GLN 71 Ca 0.60 -0.09 -0.12 0.00 0.06 0.00 0.00 58.65 59.09 1psb h GLN 71 Cb 1.18 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 28.70 1psb h GLN 71 CO -0.54 0.79 -0.25 0.93 -0.67 0.00 0.00 178.83 179.09 1psb h GLU 72 N 1.16 0.81 -0.09 1.46 4.39 -0.97 0.64 114.58 121.98 1psb h GLU 72 Ca 0.31 -0.39 0.04 0.00 0.34 0.00 0.00 59.36 59.66 1psb h GLU 72 Cb -0.07 -0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 28.52 1psb h GLU 72 CO -0.06 1.02 -0.29 0.35 -1.16 0.00 0.00 179.01 178.87 1psb h PHE 73 N 0.60 -0.78 -0.74 4.33 3.57 -0.78 0.55 116.94 123.68 1psb h PHE 73 Ca 0.07 0.03 0.11 0.00 3.53 0.00 0.00 57.97 61.71 1psb h PHE 73 Cb 0.82 0.36 -0.08 0.00 2.79 0.00 0.00 35.95 39.83 1psb h PHE 73 CO 0.06 -0.37 0.36 0.52 -2.23 0.00 0.00 178.31 176.65 1psb h MET 74 N -0.38 0.57 -0.85 1.11 2.86 -0.37 0.97 114.93 118.83 1psb h MET 74 Ca 0.09 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.69 1psb h MET 74 Cb 0.51 -0.13 -0.04 0.00 0.06 0.00 0.00 31.60 32.00 1psb h MET 74 CO -0.30 0.37 0.54 0.00 1.06 0.00 0.00 176.91 178.58 1psb h ALA 75 N 1.47 1.08 0.19 6.32 0.00 -0.30 0.31 119.26 128.33 1psb h ALA 75 Ca 0.38 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1psb h ALA 75 Cb 0.46 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1psb h ALA 75 CO -0.31 0.52 -0.09 0.35 0.00 0.00 0.00 179.25 179.72 1psb h PHE 76 N 1.16 -0.24 -0.92 0.00 3.57 0.42 -2.03 116.94 118.90 1psb h PHE 76 Ca 0.31 -0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.96 1psb h PHE 76 Cb -0.09 0.08 -0.08 0.00 2.79 0.00 0.00 35.95 38.65 1psb h PHE 76 CO -0.01 -0.05 0.59 0.28 -2.23 0.00 0.00 178.31 176.90 1psb h VAL 77 N -0.39 0.80 0.31 1.41 2.07 -0.54 -0.88 116.25 119.03 1psb h VAL 77 Ca -0.03 -0.24 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 1psb h VAL 77 Cb 0.30 0.05 0.00 0.00 -1.52 0.00 0.00 31.29 30.12 1psb h VAL 77 CO 0.04 0.13 -0.16 0.00 0.02 0.00 0.00 177.57 177.60 1psb h ALA 78 N 1.60 -0.43 -0.75 1.67 0.00 0.10 0.11 119.26 121.57 1psb h ALA 78 Ca 0.48 -0.09 0.02 0.00 0.00 0.00 0.00 54.91 55.32 1psb h ALA 78 Cb 0.80 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.73 1psb h ALA 78 CO -0.24 -0.75 0.49 0.00 0.00 0.00 0.00 179.25 178.75 1psb h MET 79 N -0.44 0.94 0.30 0.00 -0.00 -0.66 -1.05 114.93 114.03 1psb h MET 79 Ca -0.04 -0.06 -0.01 0.00 -0.00 0.00 0.00 59.70 59.59 1psb h MET 79 Cb 0.34 -0.21 0.00 0.00 -0.00 0.00 0.00 31.60 31.73 1psb h MET 79 CO 0.06 0.62 -0.14 0.82 -0.00 0.00 0.00 176.91 178.27 1psb h ILE 80 N 0.97 0.73 -0.13 -0.10 1.08 -0.89 0.17 117.51 119.34 1psb h ILE 80 Ca 0.29 -0.20 0.03 0.00 -0.39 0.00 0.00 64.86 64.59 1psb h ILE 80 Cb -0.05 0.84 -0.04 0.00 -3.07 0.00 0.00 36.82 34.51 1psb h ILE 80 CO -0.08 0.04 -0.09 0.71 -0.69 0.00 0.00 178.15 178.04 1psb h THR 81 N -0.51 0.74 -0.27 -0.27 1.35 -0.69 0.24 112.91 113.51 1psb h THR 81 Ca -0.04 0.00 0.06 0.00 -0.55 0.00 0.00 66.41 65.88 1psb h THR 81 Cb 0.38 0.74 -0.06 0.00 -1.73 0.00 0.00 68.15 67.48 1psb h THR 81 CO 0.07 0.00 -0.11 0.74 -0.25 0.00 0.00 175.52 175.96 1psb h THR 82 N -0.09 0.63 -0.34 6.82 2.02 -1.05 0.90 112.91 121.79 1psb h THR 82 Ca 0.08 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.26 1psb h THR 82 Cb 0.20 0.63 -0.02 0.00 -1.74 0.00 0.00 68.15 67.22 1psb h THR 82 CO -0.18 0.00 0.22 0.00 0.37 0.00 0.00 175.52 175.93 1psb h ALA 83 N 1.16 0.43 -0.45 6.16 0.00 -0.17 -0.92 119.26 125.47 1psb h ALA 83 Ca 0.14 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 54.95 1psb h ALA 83 Cb 0.28 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1psb h ALA 83 CO -0.32 -0.10 -0.02 0.00 0.00 0.00 0.00 179.25 178.81 1psb h HIS 85 N 0.65 -0.69 -0.38 0.00 6.17 -0.45 0.14 115.15 120.59 1psb h HIS 85 Ca 0.12 0.03 0.02 0.00 0.71 0.00 0.00 60.37 61.26 1psb h HIS 85 Cb 0.53 0.32 -0.03 0.00 2.52 0.00 0.00 27.41 30.75 1psb h HIS 85 CO 0.04 -0.34 0.22 0.93 0.71 0.00 0.00 177.93 179.49 1psb h GLU 86 N -0.33 0.43 -0.75 5.26 3.07 -1.03 -2.87 114.58 118.36 1psb h GLU 86 Ca 0.10 -0.03 0.14 0.00 -0.50 0.00 0.00 59.36 59.07 1psb h GLU 86 Cb 0.47 -0.10 -0.09 0.00 -0.84 0.00 0.00 28.75 28.19 1psb h GLU 86 CO -0.31 0.28 0.31 0.35 -1.40 0.00 0.00 179.01 178.24 1psb h PHE 87 N 0.44 0.54 -0.74 4.33 3.04 0.66 0.12 116.94 125.32 1psb h PHE 87 Ca 0.15 0.04 0.07 0.00 3.98 0.00 0.00 57.97 62.21 1psb h PHE 87 Cb 0.02 -0.12 -0.05 0.00 2.56 0.00 0.00 35.95 38.36 1psb h PHE 87 CO -0.08 0.08 0.49 0.74 -2.02 0.00 0.00 178.31 177.52 1psb h PHE 88 N 0.47 0.78 -0.44 0.41 0.04 -0.55 -1.05 116.94 116.60 1psb h PHE 88 Ca 0.41 0.02 -0.09 0.00 2.80 0.00 0.00 57.97 61.11 1psb h PHE 88 Cb 0.60 -0.26 -0.02 0.00 2.20 0.00 0.00 35.95 38.48 1psb h PHE 88 CO -0.16 0.41 -0.10 0.93 -0.60 0.00 0.00 178.31 178.79 1psb h GLU 89 N 0.77 0.78 -4.37 1.51 5.08 -0.69 -3.05 114.58 114.60 1psb h GLU 89 Ca 0.32 -0.25 -0.68 0.00 -1.00 0.00 0.00 59.36 57.75 1psb h GLU 89 Cb 0.28 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.43 1psb h GLU 89 CO -0.11 0.85 2.79 1.58 -1.00 0.00 0.00 179.01 183.12 1psb n HIS 90 N -4.17 3.32 0.00 4.33 -0.00 -0.40 -5.15 115.22 113.16 1psb n HIS 90 Ca 0.01 -2.68 0.00 0.00 0.46 0.00 0.00 57.72 55.51 1psb n HIS 90 Cb 0.36 -2.40 0.00 0.00 -0.12 0.00 0.00 29.99 27.83 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19