#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 -0.27 -0.22 1.43 4.39 -2.05 0.14 114.58 118.00 1psb h GLU 2 Ca 0.00 0.02 0.04 0.00 0.34 0.00 0.00 59.36 59.76 1psb h GLU 2 Cb 0.00 0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 28.68 1psb h GLU 2 CO 0.00 -0.18 -0.01 -0.07 -1.16 0.00 0.00 179.01 177.59 1psb h LEU 3 N -0.28 -0.10 -0.51 1.33 3.38 -2.05 0.03 115.31 117.11 1psb h LEU 3 Ca 0.09 0.05 0.01 0.00 0.09 0.00 0.00 57.88 58.13 1psb h LEU 3 Cb 0.42 0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.23 1psb h LEU 3 CO -0.27 -0.02 0.33 -0.33 0.09 0.00 0.00 178.44 178.23 1psb h GLU 4 N 0.06 0.64 0.51 1.13 5.08 -1.75 0.92 114.58 121.17 1psb h GLU 4 Ca 0.10 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.40 1psb h GLU 4 Cb 0.13 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.24 1psb h GLU 4 CO -0.18 0.42 -0.30 -0.22 -1.00 0.00 0.00 179.01 177.73 1psb h LYS 5 N 0.66 -0.74 -0.30 2.33 3.11 -0.38 0.43 116.57 121.68 1psb h LYS 5 Ca 0.20 0.05 0.07 0.00 -2.81 0.00 0.00 60.65 58.16 1psb h LYS 5 Cb -0.04 0.17 -0.08 0.00 -1.00 0.00 0.00 32.23 31.28 1psb h LYS 5 CO -0.06 -0.49 -0.26 0.00 -2.81 0.00 0.00 179.45 175.83 1psb h ALA 6 N -0.32 -0.11 0.03 5.00 0.00 -0.75 0.60 119.26 123.71 1psb h ALA 6 Ca -0.06 0.09 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1psb h ALA 6 Cb 0.62 0.55 -0.05 0.00 0.00 0.00 0.00 17.79 18.91 1psb h ALA 6 CO 0.07 -0.67 -0.29 0.28 0.00 0.00 0.00 179.25 178.64 1psb h VAL 7 N -0.24 0.35 -0.36 0.00 2.07 -0.57 0.10 116.25 117.61 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 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.58 1psb h VAL 7 CO -0.43 0.00 0.08 -0.37 0.02 0.00 0.00 177.57 176.87 1psb h VAL 8 N -0.46 1.17 -0.20 2.57 -1.51 -0.53 -1.35 116.25 115.94 1psb h VAL 8 Ca 0.06 -0.61 0.00 0.00 -1.23 0.00 0.00 66.70 64.92 1psb h VAL 8 Cb 0.53 0.81 -0.01 0.00 -2.13 0.00 0.00 31.29 30.49 1psb h VAL 8 CO -0.23 0.22 0.13 0.00 -1.23 0.00 0.00 177.57 176.45 1psb h ALA 9 N 1.58 0.25 -0.17 5.19 0.00 -0.03 0.15 119.26 126.22 1psb h ALA 9 Ca 0.12 -0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.05 1psb h ALA 9 Cb 0.21 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.88 1psb h ALA 9 CO -0.00 -0.26 -0.11 -0.07 0.00 0.00 0.00 179.25 178.80 1psb h LEU 10 N 0.26 -0.37 0.20 0.00 3.38 -0.13 0.29 115.31 118.95 1psb h LEU 10 Ca 0.07 0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.11 1psb h LEU 10 Cb -0.01 0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.93 1psb h LEU 10 CO -0.01 -0.15 -0.10 0.40 0.09 0.00 0.00 178.44 178.67 1psb h ILE 11 N -0.11 0.82 0.08 1.22 2.04 -1.07 -0.17 117.51 120.31 1psb h ILE 11 Ca 0.10 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 65.89 1psb h ILE 11 Cb 0.26 0.87 -0.01 0.00 -0.74 0.00 0.00 36.82 37.20 1psb h ILE 11 CO -0.24 0.02 -0.08 -0.78 0.00 0.00 0.00 178.15 177.06 1psb h ASP 12 N -0.31 -0.22 0.02 1.72 3.58 -0.42 0.12 116.42 120.92 1psb h ASP 12 Ca -0.03 0.02 0.02 0.00 0.42 0.00 0.00 57.03 57.47 1psb h ASP 12 Cb 0.24 0.08 -0.03 0.00 1.72 0.00 0.00 39.33 41.34 1psb h ASP 12 CO 0.04 -0.13 -0.15 0.58 -2.88 0.00 0.00 179.24 176.70 1psb h VAL 13 N -0.18 0.63 -0.15 2.25 2.07 -0.94 0.07 116.25 120.00 1psb h VAL 13 Ca 0.01 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.57 1psb h VAL 13 Cb 0.18 0.63 -0.05 0.00 -1.52 0.00 0.00 31.29 30.53 1psb h VAL 13 CO -0.03 0.00 -0.18 0.15 0.02 0.00 0.00 177.57 177.53 1psb h PHE 14 N -0.27 -0.47 -0.18 1.57 3.57 -0.58 -1.41 116.94 119.18 1psb h PHE 14 Ca 0.04 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.62 1psb h PHE 14 Cb 0.32 0.23 -0.06 0.00 2.79 0.00 0.00 35.95 39.23 1psb h PHE 14 CO -0.20 -0.26 -0.20 0.45 -2.23 0.00 0.00 178.31 175.88 1psb h HIS 15 N -0.22 -0.52 -0.47 0.41 3.86 -0.54 0.11 115.15 117.78 1psb h HIS 15 Ca 0.10 0.03 0.09 0.00 -1.16 0.00 0.00 60.37 59.44 1psb h HIS 15 Cb 0.37 0.26 -0.08 0.00 1.06 0.00 0.00 27.41 29.02 1psb h HIS 15 CO -0.30 -0.28 -0.04 0.37 0.86 0.00 0.00 177.93 178.54 1psb h GLN 16 N -0.23 0.07 0.03 2.45 -0.00 -0.29 -0.08 115.11 117.06 1psb h GLN 16 Ca 0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 58.76 1psb h GLN 16 Cb 0.40 -0.01 0.00 0.00 0.00 0.00 0.00 27.48 27.87 1psb h GLN 16 CO -0.31 0.04 -0.02 1.88 0.00 0.00 0.00 178.83 180.42 1psb h TYR 17 N 0.07 -0.04 -0.64 3.99 -1.99 -0.91 -3.32 116.97 114.12 1psb h TYR 17 Ca 0.23 -0.00 0.08 0.00 2.00 0.00 0.00 58.73 61.04 1psb h TYR 17 Cb 0.35 0.01 -0.04 0.00 2.00 0.00 0.00 36.73 39.06 1psb h TYR 17 CO -0.34 0.60 0.42 0.77 -0.00 0.00 0.00 178.16 179.61 1psb h SER 18 N -0.74 0.50 0.19 3.88 0.02 -0.62 -0.34 113.55 116.45 1psb h SER 18 Ca -0.00 0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 1psb h SER 18 Cb 0.66 -0.10 -0.00 0.00 0.14 0.00 0.00 62.40 63.09 1psb h SER 18 CO 0.01 0.32 -0.06 1.23 -1.14 0.00 0.00 176.83 177.18 1psb h GLY 19 N 0.57 0.00 0.06 -3.77 0.00 -1.09 -2.20 103.07 96.64 1psb h GLY 19 Ca 0.28 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.61 1psb h GLY 19 CO -0.09 0.00 -0.01 3.21 0.00 0.00 0.00 176.54 179.66 1psb h ARG 20 N 0.00 -0.01 -3.00 4.80 3.08 -1.18 -3.44 114.38 114.62 1psb h ARG 20 Ca -0.00 0.00 -0.50 0.00 0.07 0.00 0.00 59.98 59.55 1psb h ARG 20 Cb 0.17 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 29.82 1psb h ARG 20 CO 0.01 0.77 -0.76 -1.21 -1.07 0.00 0.00 179.97 177.70 1psb s GLU 21 N -2.35 0.20 0.00 0.04 2.02 -1.22 -4.97 118.70 112.42 1psb s GLU 21 Ca -0.16 -0.36 0.00 0.00 0.02 0.00 0.00 54.97 54.47 1psb s GLU 21 Cb -0.02 -1.57 0.00 0.00 0.10 0.00 0.00 34.13 32.64 1psb s GLU 21 CO 0.57 -0.84 0.00 0.41 0.02 0.00 0.00 175.26 175.42 1psb n GLY 22 N 5.22 0.76 0.00 -1.39 0.00 -1.23 -2.37 105.19 106.19 1psb n GLY 22 Ca -0.06 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.77 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 0.00 -0.40 1.61 2.03 -0.83 -4.88 116.55 114.08 1psb n ASP 23 Ca 0.00 0.00 0.32 0.00 0.52 0.00 0.00 54.79 55.63 1psb n ASP 23 Cb 0.00 0.00 0.61 0.00 -0.72 0.00 0.00 41.12 41.01 1psb n ASP 23 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 1psb h LYS 24 N 0.00 0.18 -0.01 -0.67 1.79 -1.88 0.63 116.57 116.61 1psb h LYS 24 Ca 0.00 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 1psb h LYS 24 Cb 0.00 -0.04 0.00 0.00 -1.58 0.00 0.00 32.23 30.61 1psb h LYS 24 CO 0.00 0.12 -0.50 0.72 -1.08 0.00 0.00 179.45 178.71 1psb n HIS 25 N -4.61 0.00 -4.58 -1.35 8.25 -1.26 -4.50 115.22 107.17 1psb n HIS 25 Ca 0.32 0.00 -0.22 0.00 -0.26 0.00 0.00 57.72 57.56 1psb n HIS 25 Cb 1.24 -0.10 -0.15 0.00 1.12 0.00 0.00 29.99 32.09 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 -2.71 1.21 -0.18 -0.41 -0.14 0.21 -2.40 119.74 115.32 1psb s LYS 26 Ca 0.17 -0.44 -0.03 0.00 -1.36 0.00 0.00 55.97 54.31 1psb s LYS 26 Cb 0.18 -1.11 -0.01 0.00 -1.68 0.00 0.00 37.83 35.20 1psb s LYS 26 CO 0.64 0.21 -0.07 -0.51 -0.76 0.00 0.00 175.35 174.86 1psb s LEU 27 N -0.02 2.90 1.00 3.17 1.43 0.25 -2.66 118.68 124.74 1psb s LEU 27 Ca -0.00 -0.33 -0.13 0.00 -1.03 0.00 0.00 54.13 52.64 1psb s LEU 27 Cb -0.08 -1.71 0.19 0.00 0.03 0.00 0.00 46.19 44.62 1psb s LEU 27 CO 0.01 0.07 1.10 -0.54 0.23 0.00 0.00 176.35 177.22 1psb s LYS 28 N 0.94 0.39 0.31 1.70 -0.14 -1.00 -0.57 119.74 121.38 1psb s LYS 28 Ca -0.01 0.42 0.04 0.00 -1.36 0.00 0.00 55.97 55.06 1psb s LYS 28 Cb -0.15 -1.74 0.65 0.00 -1.68 0.00 0.00 37.83 34.91 1psb s LYS 28 CO 0.00 -2.74 1.86 1.57 -0.76 0.00 0.00 175.35 175.29 1psb h LYS 29 N -1.89 0.86 0.17 1.68 2.10 -1.92 0.97 116.57 118.54 1psb h LYS 29 Ca -0.54 -0.05 -0.01 0.00 -2.00 0.00 0.00 60.65 58.05 1psb h LYS 29 Cb 1.33 -0.19 0.00 0.00 -0.90 0.00 0.00 32.23 32.47 1psb h LYS 29 CO 0.58 0.57 -0.08 0.66 -2.00 0.00 0.00 179.45 179.17 1psb h SER 30 N 0.88 -0.20 -0.04 7.07 4.64 -1.95 0.12 113.55 124.08 1psb h SER 30 Ca 0.46 -0.08 -0.00 0.00 -0.47 0.00 0.00 61.79 61.70 1psb h SER 30 Cb 0.53 0.05 -0.00 0.00 -0.31 0.00 0.00 62.40 62.67 1psb h SER 30 CO -0.23 -0.04 0.01 -0.33 -0.87 0.00 0.00 176.83 175.38 1psb h GLU 31 N -0.34 0.06 -0.37 4.77 4.39 -1.74 -1.03 114.58 120.31 1psb h GLU 31 Ca -0.02 -0.01 0.06 0.00 0.34 0.00 0.00 59.36 59.72 1psb h GLU 31 Cb 0.27 -0.01 -0.05 0.00 -0.10 0.00 0.00 28.75 28.86 1psb h GLU 31 CO 0.04 0.23 0.06 1.25 -1.16 0.00 0.00 179.01 179.43 1psb h LEU 32 N -0.13 -0.02 0.45 1.33 7.12 -0.81 0.68 115.31 123.94 1psb h LEU 32 Ca 0.01 0.07 -0.01 0.00 0.13 0.00 0.00 57.88 58.07 1psb h LEU 32 Cb 0.20 0.09 -0.02 0.00 -0.53 0.00 0.00 40.66 40.40 1psb h LEU 32 CO -0.00 0.03 -0.43 0.50 -0.13 0.00 0.00 178.44 178.41 1psb h LYS 33 N 0.18 -0.84 -0.31 1.25 3.64 -0.57 -0.54 116.57 119.37 1psb h LYS 33 Ca 0.18 0.06 0.05 0.00 -1.27 0.00 0.00 60.65 59.66 1psb h LYS 33 Cb 0.21 0.19 -0.04 0.00 -0.41 0.00 0.00 32.23 32.18 1psb h LYS 33 CO -0.24 -0.56 0.05 1.49 -2.27 0.00 0.00 179.45 177.91 1psb h GLU 34 N -0.88 0.15 -0.35 1.90 4.81 -0.87 -0.21 114.58 119.14 1psb h GLU 34 Ca -0.06 -0.01 0.07 0.00 -0.13 0.00 0.00 59.36 59.24 1psb h GLU 34 Cb 0.75 -0.03 -0.09 0.00 0.63 0.00 0.00 28.75 30.01 1psb h GLU 34 CO -0.04 0.10 -0.32 1.25 -0.73 0.00 0.00 179.01 179.27 1psb h LEU 35 N 0.16 -1.05 0.20 1.64 7.12 -0.76 0.15 115.31 122.77 1psb h LEU 35 Ca 0.15 0.18 -0.01 0.00 0.13 0.00 0.00 57.88 58.33 1psb h LEU 35 Cb 0.17 0.49 0.00 0.00 -0.53 0.00 0.00 40.66 40.79 1psb h LEU 35 CO -0.21 -0.32 -0.10 0.40 -0.13 0.00 0.00 178.44 178.08 1psb h ILE 36 N -0.27 0.86 -0.57 4.05 2.04 -0.32 0.00 117.51 123.31 1psb h ILE 36 Ca 0.16 -0.36 0.10 0.00 1.00 0.00 0.00 64.86 65.76 1psb h ILE 36 Cb 0.53 1.08 -0.08 0.00 -0.74 0.00 0.00 36.82 37.61 1psb h ILE 36 CO -0.50 0.08 0.13 0.78 0.00 0.00 0.00 178.15 178.64 1psb h ASN 37 N -0.45 0.02 0.34 1.72 2.35 -0.70 0.21 115.58 119.07 1psb h ASN 37 Ca -0.03 0.10 -0.23 0.00 -0.55 0.00 0.00 56.30 55.59 1psb h ASN 37 Cb 0.35 0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.86 1psb h ASN 37 CO 0.05 0.03 -0.98 -1.13 -1.65 0.00 0.00 177.43 173.74 1psb h ASN 38 N 0.26 0.55 -0.00 5.81 -1.24 -0.64 -3.32 115.58 117.00 1psb h ASN 38 Ca 0.29 -0.45 0.00 0.00 0.71 0.00 0.00 56.30 56.85 1psb h ASN 38 Cb 0.42 -0.17 0.00 0.00 0.73 0.00 0.00 38.32 39.30 1psb h ASN 38 CO -0.37 1.26 -0.03 -0.62 -1.29 0.00 0.00 177.43 176.38 1psb n GLU 39 N -3.73 0.83 -0.03 6.67 1.02 -0.02 -4.54 120.64 120.84 1psb n GLU 39 Ca -0.07 -0.56 0.03 0.00 -0.02 0.00 0.00 57.16 56.54 1psb n GLU 39 Cb 0.86 -0.98 0.05 0.00 -0.02 0.00 0.00 31.44 31.34 1psb n GLU 39 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1psb n LEU 40 N -0.06 2.13 -0.31 -4.62 7.94 0.72 -4.89 117.00 117.90 1psb n LEU 40 Ca 0.02 -2.34 0.13 0.00 -1.11 0.00 0.00 56.01 52.71 1psb n LEU 40 Cb 0.08 -0.14 0.31 0.00 0.53 0.00 0.00 43.42 44.20 1psb n LEU 40 CO 0.03 0.57 1.07 0.28 -1.11 0.00 0.00 177.39 178.23 1psb h SER 41 N 0.03 0.40 -0.40 1.96 0.02 -1.66 0.16 113.55 114.06 1psb h SER 41 Ca 0.00 0.14 0.02 0.00 -0.84 0.00 0.00 61.79 61.11 1psb h SER 41 Cb 0.66 0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.29 1psb h SER 41 CO 0.00 0.04 0.27 -0.74 -1.14 0.00 0.00 176.83 175.26 1psb h HIS 42 N 0.45 0.46 0.00 3.45 -0.00 -1.92 -3.28 115.15 114.31 1psb h HIS 42 Ca 0.56 0.01 -0.12 0.00 -0.00 0.00 0.00 60.37 60.83 1psb h HIS 42 Cb 1.04 -0.15 -0.02 0.00 -0.00 0.00 0.00 27.41 28.28 1psb h HIS 42 CO -0.11 0.28 -1.08 1.19 -0.00 0.00 0.00 177.93 178.21 1psb n PHE 43 N -4.48 0.61 -4.11 5.26 3.01 0.35 -4.97 117.46 113.13 1psb n PHE 43 Ca 0.03 0.26 -0.35 0.00 1.01 0.00 0.00 57.45 58.41 1psb n PHE 43 Cb 0.10 -0.82 -0.09 0.00 -0.01 0.00 0.00 39.48 38.67 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 -7.97 3.85 1.05 4.37 1.02 -0.00 -5.11 118.68 115.88 1psb s LEU 44 Ca -0.25 0.18 -0.12 0.00 0.02 0.00 0.00 54.13 53.96 1psb s LEU 44 Cb 0.05 -1.94 0.22 0.00 0.02 0.00 0.00 46.19 44.54 1psb s LEU 44 CO 0.39 0.29 1.07 -1.61 0.02 0.00 0.00 176.35 176.51 1psb s GLU 45 N -0.33 0.04 0.03 1.70 2.02 -1.26 -4.19 118.70 116.71 1psb s GLU 45 Ca 0.09 0.67 -0.30 0.00 0.02 0.00 0.00 54.97 55.44 1psb s GLU 45 Cb -0.12 -1.68 -0.09 0.00 0.10 0.00 0.00 34.13 32.34 1psb s GLU 45 CO 0.02 -3.03 1.96 -1.91 0.02 0.00 0.00 175.26 172.32 1psb n GLU 46 N -4.41 2.82 -1.94 1.61 2.13 -1.26 -4.86 120.64 114.73 1psb n GLU 46 Ca 0.05 1.03 -0.37 0.00 0.66 0.00 0.00 57.16 58.53 1psb n GLU 46 Cb 0.56 -2.98 -0.01 0.00 0.27 0.00 0.00 31.44 29.28 1psb n GLU 46 CO 0.00 0.00 0.00 -0.89 -0.41 0.00 0.00 177.13 175.83 1psb n ILE 47 N 5.49 4.79 -0.14 6.31 5.41 -1.26 -4.68 119.36 135.28 1psb n ILE 47 Ca 0.20 -4.19 0.16 0.00 1.00 0.00 0.00 62.75 59.92 1psb n ILE 47 Cb 0.40 -1.85 0.52 0.00 -0.71 0.00 0.00 39.64 38.00 1psb n ILE 47 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 176.55 176.62 1psb h LYS 48 N 4.07 0.36 -5.60 0.38 2.10 -2.01 -3.37 116.57 112.51 1psb h LYS 48 Ca 0.60 -0.02 -0.26 0.00 -2.00 0.00 0.00 60.65 58.96 1psb h LYS 48 Cb 0.40 -0.08 -0.04 0.00 -0.90 0.00 0.00 32.23 31.61 1psb h LYS 48 CO 1.28 0.24 0.72 -1.21 -2.00 0.00 0.00 179.45 178.49 1psb s GLU 49 N -5.36 2.39 0.52 0.07 0.41 -1.26 -4.79 118.70 110.68 1psb s GLU 49 Ca -0.08 -0.44 0.30 0.00 -0.41 0.00 0.00 54.97 54.34 1psb s GLU 49 Cb 0.21 -5.08 1.43 0.00 -1.78 0.00 0.00 34.13 28.91 1psb s GLU 49 CO 0.76 -3.72 1.88 0.37 -0.49 0.00 0.00 175.26 174.07 1psb h GLN 50 N 11.04 0.05 -0.55 1.61 -0.00 -2.00 0.38 115.11 125.64 1psb h GLN 50 Ca 0.12 -0.00 0.05 0.00 -0.00 0.00 0.00 58.65 58.81 1psb h GLN 50 Cb 0.99 -0.01 -0.05 0.00 0.00 0.00 0.00 27.48 28.41 1psb h GLN 50 CO 1.19 0.04 0.28 0.93 0.00 0.00 0.00 178.83 181.26 1psb h GLU 51 N 0.06 0.53 -0.28 1.69 5.08 -1.94 -0.34 114.58 119.38 1psb h GLU 51 Ca 0.44 -0.03 -0.15 0.00 -1.00 0.00 0.00 59.36 58.62 1psb h GLU 51 Cb 1.65 -0.12 -0.00 0.00 0.50 0.00 0.00 28.75 30.77 1psb h GLU 51 CO -0.03 0.35 -0.40 0.28 -1.00 0.00 0.00 179.01 178.21 1psb h VAL 52 N 0.54 1.30 -0.31 3.13 2.07 -0.65 0.39 116.25 122.73 1psb h VAL 52 Ca 0.24 -1.59 0.03 0.00 0.82 0.00 0.00 66.70 66.21 1psb h VAL 52 Cb 0.15 1.64 -0.03 0.00 -1.52 0.00 0.00 31.29 31.52 1psb h VAL 52 CO -0.17 0.51 0.11 -0.37 0.02 0.00 0.00 177.57 177.68 1psb h VAL 53 N 0.51 0.93 -0.40 2.57 -1.51 -1.08 0.12 116.25 117.40 1psb h VAL 53 Ca 0.03 -0.09 0.06 0.00 -1.23 0.00 0.00 66.70 65.48 1psb h VAL 53 Cb 0.99 0.65 -0.05 0.00 -2.13 0.00 0.00 31.29 30.75 1psb h VAL 53 CO 0.09 0.05 0.07 -0.78 -1.23 0.00 0.00 177.57 175.77 1psb h ASP 54 N 0.25 -0.01 0.02 4.19 3.58 -0.99 -0.50 116.42 122.96 1psb h ASP 54 Ca 0.13 0.07 -0.00 0.00 0.42 0.00 0.00 57.03 57.65 1psb h ASP 54 Cb 0.10 0.10 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1psb h ASP 54 CO -0.13 0.03 -0.01 0.50 -2.88 0.00 0.00 179.24 176.75 1psb h LYS 55 N 0.19 -0.03 -0.17 0.28 3.11 0.02 0.95 116.57 120.92 1psb h LYS 55 Ca 0.19 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 58.01 1psb h LYS 55 Cb 0.23 0.01 -0.01 0.00 -1.00 0.00 0.00 32.23 31.46 1psb h LYS 55 CO -0.26 -0.00 0.01 -0.39 -2.81 0.00 0.00 179.45 176.00 1psb h VAL 56 N -0.04 1.24 -0.52 2.00 -1.51 -0.60 0.15 116.25 116.97 1psb h VAL 56 Ca -0.00 -0.81 -0.02 0.00 -1.23 0.00 0.00 66.70 64.64 1psb h VAL 56 Cb 0.04 1.44 -0.02 0.00 -2.13 0.00 0.00 31.29 30.61 1psb h VAL 56 CO 0.00 0.24 0.24 0.00 -1.23 0.00 0.00 177.57 176.83 1psb h MET 57 N 0.06 0.76 -0.50 5.19 -0.00 -1.02 0.18 114.93 119.60 1psb h MET 57 Ca 0.05 -0.12 0.08 0.00 -0.00 0.00 0.00 59.70 59.71 1psb h MET 57 Cb 0.36 -0.13 -0.07 0.00 -0.00 0.00 0.00 31.60 31.76 1psb h MET 57 CO 0.01 0.64 0.12 1.49 -0.00 0.00 0.00 176.91 179.16 1psb h GLU 58 N 0.70 0.25 -0.89 -0.10 4.81 -0.72 0.20 114.58 118.83 1psb h GLU 58 Ca 0.18 -0.02 0.08 0.00 -0.13 0.00 0.00 59.36 59.47 1psb h GLU 58 Cb 0.14 -0.06 -0.07 0.00 0.63 0.00 0.00 28.75 29.40 1psb h GLU 58 CO -0.02 0.17 0.55 1.15 -0.73 0.00 0.00 179.01 180.12 1psb h THR 59 N 0.26 1.00 0.00 0.32 2.02 0.35 -2.21 112.91 114.65 1psb h THR 59 Ca 0.25 -0.33 -0.19 0.00 0.77 0.00 0.00 66.41 66.91 1psb h THR 59 Cb 0.33 -0.05 -0.03 0.00 -1.74 0.00 0.00 68.15 66.66 1psb h THR 59 CO -0.31 0.18 -0.90 -0.07 0.37 0.00 0.00 175.52 174.78 1psb h LEU 60 N 0.97 0.00 -6.96 2.58 4.07 -0.13 -3.43 115.31 112.41 1psb h LEU 60 Ca 0.40 0.00 -0.54 0.00 0.08 0.00 0.00 57.88 57.82 1psb h LEU 60 Cb 0.25 0.00 0.07 0.00 1.08 0.00 0.00 40.66 42.06 1psb h LEU 60 CO -0.20 0.90 1.65 -0.67 -1.08 0.00 0.00 178.44 179.03 1psb n ASP 61 N -3.32 1.95 0.23 -0.43 2.03 0.63 -4.70 116.55 112.93 1psb n ASP 61 Ca 0.00 -2.60 0.18 0.00 0.52 0.00 0.00 54.79 52.89 1psb n ASP 61 Cb 0.90 -1.02 0.87 0.00 -0.72 0.00 0.00 41.12 41.15 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 9.15 0.00 1.00 1.67 0.02 -1.83 -0.51 113.55 123.05 1psb h SER 62 Ca 0.31 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.26 1psb h SER 62 Cb 0.74 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.28 1psb h SER 62 CO 1.83 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 177.96 1psb h ASP 63 N 0.00 0.00 -5.90 3.07 5.19 -1.89 -3.47 116.42 113.42 1psb h ASP 63 Ca 0.07 0.00 -0.45 0.00 -0.62 0.00 0.00 57.03 56.04 1psb h ASP 63 Cb 0.51 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 39.97 1psb h ASP 63 CO -0.00 0.00 -0.69 0.61 -3.12 0.00 0.00 179.24 176.04 1psb n GLY 64 N 0.38 -0.50 0.48 2.75 0.00 -0.20 -4.86 105.19 103.24 1psb n GLY 64 Ca 0.03 0.16 0.04 0.00 0.00 0.00 0.00 46.02 46.25 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 -2.64 2.57 0.00 1.61 2.03 -1.26 -5.00 116.55 113.85 1psb n ASP 65 Ca 0.01 -1.89 0.00 0.00 0.52 0.00 0.00 54.79 53.43 1psb n ASP 65 Cb 0.54 -0.15 0.00 0.00 -0.72 0.00 0.00 41.12 40.78 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 0.33 1.56 3.69 0.27 0.00 -1.26 -4.89 105.19 104.89 1psb n GLY 66 Ca 0.08 -0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.67 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 2.16 -3.01 1.61 1.02 -1.26 -4.62 120.64 116.54 1psb n GLU 67 Ca 0.00 0.77 -0.39 0.00 -0.02 0.00 0.00 57.16 57.51 1psb n GLU 67 Cb 0.00 -2.42 -0.06 0.00 -0.02 0.00 0.00 31.44 28.94 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1psb s ASP 69 N -0.75 6.16 0.30 0.00 2.15 -1.26 -0.58 116.67 122.69 1psb s ASP 69 Ca 0.36 0.92 0.07 0.00 0.43 0.00 0.00 52.55 54.32 1psb s ASP 69 Cb -0.22 -2.18 0.80 0.00 -0.30 0.00 0.00 42.92 41.02 1psb s ASP 69 CO 0.24 -0.66 1.72 0.15 -0.17 0.00 0.00 175.17 176.46 1psb h PHE 70 N 0.14 0.89 -0.82 -5.34 3.57 -1.86 0.18 116.94 113.69 1psb h PHE 70 Ca -0.47 0.04 0.09 0.00 3.53 0.00 0.00 57.97 61.16 1psb h PHE 70 Cb 1.21 -0.24 -0.07 0.00 2.79 0.00 0.00 35.95 39.64 1psb h PHE 70 CO 0.57 0.05 0.47 1.96 -2.23 0.00 0.00 178.31 179.14 1psb h GLN 71 N 0.54 0.79 -0.33 1.11 1.08 -1.94 0.16 115.11 116.52 1psb h GLN 71 Ca 0.60 -0.05 -0.14 0.00 -1.45 0.00 0.00 58.65 57.62 1psb h GLN 71 Cb 1.10 -0.18 -0.01 0.00 -0.05 0.00 0.00 27.48 28.35 1psb h GLN 71 CO -0.48 0.52 -0.32 0.93 -0.95 0.00 0.00 178.83 178.53 1psb h GLU 72 N 0.81 0.80 -0.15 1.46 4.39 -0.99 0.10 114.58 121.01 1psb h GLU 72 Ca 0.39 -0.42 0.04 0.00 0.34 0.00 0.00 59.36 59.71 1psb h GLU 72 Cb 0.32 0.01 -0.05 0.00 -0.10 0.00 0.00 28.75 28.93 1psb h GLU 72 CO -0.23 1.05 -0.15 0.35 -1.16 0.00 0.00 179.01 178.87 1psb h PHE 73 N 0.58 -0.38 -0.78 4.33 3.04 -0.79 0.92 116.94 123.86 1psb h PHE 73 Ca 0.05 0.02 0.02 0.00 3.98 0.00 0.00 57.97 62.05 1psb h PHE 73 Cb 0.90 0.19 -0.04 0.00 2.56 0.00 0.00 35.95 39.56 1psb h PHE 73 CO 0.07 -0.22 0.51 0.52 -2.02 0.00 0.00 178.31 177.16 1psb h MET 74 N -0.18 0.98 -0.56 1.11 2.86 -0.41 0.66 114.93 119.39 1psb h MET 74 Ca 0.10 -0.06 0.03 0.00 -2.06 0.00 0.00 59.70 57.71 1psb h MET 74 Cb 0.33 -0.22 -0.04 0.00 0.06 0.00 0.00 31.60 31.73 1psb h MET 74 CO -0.25 0.65 0.33 0.00 1.06 0.00 0.00 176.91 178.69 1psb h ALA 75 N 1.31 0.72 0.16 6.32 0.00 -0.43 0.14 119.26 127.48 1psb h ALA 75 Ca 0.30 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1psb h ALA 75 Cb -0.04 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.60 1psb h ALA 75 CO -0.09 0.04 -0.08 0.35 0.00 0.00 0.00 179.25 179.47 1psb h PHE 76 N 0.65 -0.20 -0.59 0.00 3.57 0.06 -0.47 116.94 119.96 1psb h PHE 76 Ca 0.23 -0.00 0.12 0.00 3.53 0.00 0.00 57.97 61.84 1psb h PHE 76 Cb 0.04 0.07 -0.09 0.00 2.79 0.00 0.00 35.95 38.76 1psb h PHE 76 CO -0.07 -0.12 0.07 0.28 -2.23 0.00 0.00 178.31 176.25 1psb h VAL 77 N -0.22 0.59 0.20 1.41 2.07 -0.63 -0.45 116.25 119.22 1psb h VAL 77 Ca -0.02 -0.07 -0.00 0.00 0.82 0.00 0.00 66.70 67.43 1psb h VAL 77 Cb 0.17 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.31 1psb h VAL 77 CO 0.04 0.04 -0.14 0.00 0.02 0.00 0.00 177.57 177.52 1psb h ALA 78 N 1.50 -0.33 -0.37 1.67 0.00 -0.14 0.84 119.26 122.44 1psb h ALA 78 Ca 0.31 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.17 1psb h ALA 78 Cb 0.48 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1psb h ALA 78 CO -0.44 -0.70 0.23 0.00 0.00 0.00 0.00 179.25 178.34 1psb h MET 79 N -0.35 0.45 0.50 0.00 -0.00 -0.60 0.12 114.93 115.05 1psb h MET 79 Ca -0.01 -0.03 -0.02 0.00 -0.00 0.00 0.00 59.70 59.64 1psb h MET 79 Cb 0.30 -0.10 0.00 0.00 -0.00 0.00 0.00 31.60 31.81 1psb h MET 79 CO -0.00 0.30 -0.24 0.82 -0.00 0.00 0.00 176.91 177.79 1psb h ILE 80 N 0.47 0.51 -0.88 -0.10 1.08 -0.92 1.00 117.51 118.66 1psb h ILE 80 Ca 0.14 -0.07 -0.02 0.00 -0.39 0.00 0.00 64.86 64.52 1psb h ILE 80 Cb -0.03 0.54 -0.04 0.00 -3.07 0.00 0.00 36.82 34.22 1psb h ILE 80 CO -0.05 0.01 0.49 0.74 -0.69 0.00 0.00 178.15 178.65 1psb h THR 81 N -0.71 1.25 -0.41 -0.27 2.02 -0.75 -0.70 112.91 113.35 1psb h THR 81 Ca -0.07 -0.62 0.01 0.00 0.77 0.00 0.00 66.41 66.51 1psb h THR 81 Cb 0.54 0.06 -0.02 0.00 -1.74 0.00 0.00 68.15 66.98 1psb h THR 81 CO 0.11 0.28 0.25 0.74 0.37 0.00 0.00 175.52 177.27 1psb h THR 82 N 1.23 1.06 -0.31 3.16 2.02 -0.54 0.21 112.91 119.74 1psb h THR 82 Ca 0.31 -0.17 0.00 0.00 0.77 0.00 0.00 66.41 67.32 1psb h THR 82 Cb 0.02 0.51 -0.02 0.00 -1.74 0.00 0.00 68.15 66.92 1psb h THR 82 CO -0.05 0.09 0.20 0.00 0.37 0.00 0.00 175.52 176.13 1psb h ALA 83 N 1.17 0.39 -0.24 6.16 0.00 0.02 0.88 119.26 127.64 1psb h ALA 83 Ca 0.16 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 1psb h ALA 83 Cb -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1psb h ALA 83 CO -0.06 -0.14 0.13 0.00 0.00 0.00 0.00 179.25 179.18 1psb h HIS 85 N 0.28 -0.69 -0.82 0.00 6.17 -0.26 0.11 115.15 119.94 1psb h HIS 85 Ca 0.08 0.02 0.06 0.00 0.71 0.00 0.00 60.37 61.24 1psb h HIS 85 Cb 0.06 0.29 -0.05 0.00 2.52 0.00 0.00 27.41 30.22 1psb h HIS 85 CO -0.04 -0.28 0.54 0.93 0.71 0.00 0.00 177.93 179.79 1psb h GLU 86 N -0.37 0.89 0.57 5.26 5.08 -0.80 0.17 114.58 125.39 1psb h GLU 86 Ca -0.01 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.28 1psb h GLU 86 Cb 0.36 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 1psb h GLU 86 CO -0.11 0.59 -0.50 0.35 -1.00 0.00 0.00 179.01 178.34 1psb h PHE 87 N 0.92 -1.36 -0.61 4.33 3.04 -0.98 -3.13 116.94 119.15 1psb h PHE 87 Ca 0.35 0.00 -0.05 0.00 3.98 0.00 0.00 57.97 62.25 1psb h PHE 87 Cb 0.20 0.52 -0.03 0.00 2.56 0.00 0.00 35.95 39.20 1psb h PHE 87 CO -0.00 -0.68 0.19 0.35 -2.02 0.00 0.00 178.31 176.14 1psb h PHE 88 N -1.05 0.95 -0.84 0.41 3.57 0.10 -2.57 116.94 117.53 1psb h PHE 88 Ca -0.07 -0.08 -0.02 0.00 3.53 0.00 0.00 57.97 61.33 1psb h PHE 88 Cb 0.89 -0.28 -0.04 0.00 2.79 0.00 0.00 35.95 39.31 1psb h PHE 88 CO -0.22 0.77 0.45 0.93 -2.23 0.00 0.00 178.31 178.01 1psb h GLU 89 N 0.90 1.17 -4.28 1.11 4.39 -0.80 -3.18 114.58 113.89 1psb h GLU 89 Ca 0.20 -0.14 -0.69 0.00 0.34 0.00 0.00 59.36 59.06 1psb h GLU 89 Cb 0.27 -0.23 -0.03 0.00 -0.10 0.00 0.00 28.75 28.66 1psb h GLU 89 CO -0.01 0.87 2.90 0.72 -1.16 0.00 0.00 179.01 182.33 1psb n HIS 90 N -4.37 3.42 0.57 4.33 8.25 -0.97 -5.11 115.22 121.33 1psb n HIS 90 Ca 0.08 -2.79 0.05 0.00 -0.26 0.00 0.00 57.72 54.80 1psb n HIS 90 Cb 0.10 -2.46 0.27 0.00 1.12 0.00 0.00 29.99 29.03 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37