#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 -0.34 -0.66 1.43 5.08 -2.05 0.11 114.58 118.16 1psb h GLU 2 Ca 0.00 0.02 0.02 0.00 -1.00 0.00 0.00 59.36 58.41 1psb h GLU 2 Cb 0.00 0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.29 1psb h GLU 2 CO 0.00 -0.22 0.41 -0.07 -1.00 0.00 0.00 179.01 178.13 1psb h LEU 3 N -0.35 0.68 -0.55 1.33 3.38 -2.04 -0.53 115.31 117.23 1psb h LEU 3 Ca 0.04 -0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.03 1psb h LEU 3 Cb 0.40 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 1psb h LEU 3 CO -0.16 0.48 0.34 -0.33 0.09 0.00 0.00 178.44 178.86 1psb h GLU 4 N 0.81 0.65 0.48 1.13 4.39 -1.79 0.16 114.58 120.42 1psb h GLU 4 Ca 0.26 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.90 1psb h GLU 4 Cb -0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 28.51 1psb h GLU 4 CO -0.10 0.43 -0.23 -0.22 -1.16 0.00 0.00 179.01 177.74 1psb h LYS 5 N 0.67 -0.62 -0.48 2.33 3.11 -0.21 0.93 116.57 122.30 1psb h LYS 5 Ca 0.22 0.04 0.10 0.00 -2.81 0.00 0.00 60.65 58.20 1psb h LYS 5 Cb 0.00 0.14 -0.09 0.00 -1.00 0.00 0.00 32.23 31.29 1psb h LYS 5 CO -0.09 -0.41 -0.10 0.00 -2.81 0.00 0.00 179.45 176.05 1psb h ALA 6 N -0.15 0.34 0.49 5.00 0.00 -0.87 -0.29 119.26 123.78 1psb h ALA 6 Ca -0.07 0.18 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1psb h ALA 6 Cb 0.51 0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.64 1psb h ALA 6 CO 0.11 -0.44 -0.28 0.28 0.00 0.00 0.00 179.25 178.92 1psb h VAL 7 N 0.02 0.42 -0.53 0.00 2.07 -0.42 0.03 116.25 117.84 1psb h VAL 7 Ca 0.23 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.72 1psb h VAL 7 Cb 0.35 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 30.52 1psb h VAL 7 CO -0.48 0.00 0.19 -0.37 0.02 0.00 0.00 177.57 176.94 1psb h VAL 8 N -0.73 1.20 0.06 2.57 -1.51 -0.47 0.14 116.25 117.51 1psb h VAL 8 Ca -0.06 -0.65 0.02 0.00 -1.23 0.00 0.00 66.70 64.77 1psb h VAL 8 Cb 0.58 0.59 -0.02 0.00 -2.13 0.00 0.00 31.29 30.31 1psb h VAL 8 CO 0.07 0.25 -0.15 0.00 -1.23 0.00 0.00 177.57 176.52 1psb h ALA 9 N 1.45 -0.23 -0.37 5.19 0.00 -0.87 0.94 119.26 125.37 1psb h ALA 9 Ca 0.18 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1psb h ALA 9 Cb 0.18 0.25 -0.04 0.00 0.00 0.00 0.00 17.79 18.19 1psb h ALA 9 CO -0.01 -0.66 0.15 1.25 0.00 0.00 0.00 179.25 179.98 1psb h LEU 10 N -0.28 0.20 0.10 0.00 5.85 0.08 0.10 115.31 121.36 1psb h LEU 10 Ca 0.03 0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.80 1psb h LEU 10 Cb 0.32 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.31 1psb h LEU 10 CO -0.11 0.15 -0.24 0.40 -0.34 0.00 0.00 178.44 178.30 1psb h ILE 11 N 0.33 0.46 0.05 4.05 2.04 -0.62 -0.91 117.51 122.91 1psb h ILE 11 Ca 0.16 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.02 1psb h ILE 11 Cb 0.11 0.46 0.00 0.00 -0.74 0.00 0.00 36.82 36.65 1psb h ILE 11 CO -0.15 0.00 -0.03 -0.78 0.00 0.00 0.00 178.15 177.20 1psb h ASP 12 N -0.44 -0.06 0.36 1.72 3.58 -0.21 0.18 116.42 121.55 1psb h ASP 12 Ca 0.03 -0.01 -0.00 0.00 0.42 0.00 0.00 57.03 57.47 1psb h ASP 12 Cb 0.47 0.02 -0.03 0.00 1.72 0.00 0.00 39.33 41.50 1psb h ASP 12 CO -0.15 -0.04 -0.50 0.58 -2.88 0.00 0.00 179.24 176.26 1psb h VAL 13 N -0.08 0.03 -0.07 2.25 2.07 -0.77 0.90 116.25 120.59 1psb h VAL 13 Ca -0.01 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.54 1psb h VAL 13 Cb 0.06 0.03 -0.04 0.00 -1.52 0.00 0.00 31.29 29.83 1psb h VAL 13 CO 0.01 0.00 -0.14 0.15 0.02 0.00 0.00 177.57 177.62 1psb h PHE 14 N -0.90 -0.35 -0.34 1.57 3.57 -0.98 -2.25 116.94 117.26 1psb h PHE 14 Ca -0.04 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.54 1psb h PHE 14 Cb 0.82 0.17 -0.06 0.00 2.79 0.00 0.00 35.95 39.67 1psb h PHE 14 CO -0.32 -0.20 -0.05 1.25 -2.23 0.00 0.00 178.31 176.76 1psb h HIS 15 N -0.20 -0.11 0.15 0.41 2.76 -0.50 0.10 115.15 117.77 1psb h HIS 15 Ca 0.07 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 58.27 1psb h HIS 15 Cb 0.29 0.10 -0.01 0.00 1.55 0.00 0.00 27.41 29.35 1psb h HIS 15 CO -0.23 -0.11 -0.12 0.37 -1.30 0.00 0.00 177.93 176.55 1psb h GLN 16 N 0.04 -0.27 -0.18 5.26 4.15 -0.48 0.33 115.11 123.95 1psb h GLN 16 Ca 0.16 0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.60 1psb h GLN 16 Cb 0.24 0.06 -0.01 0.00 0.21 0.00 0.00 27.48 27.98 1psb h GLN 16 CO -0.31 -0.18 0.11 1.88 -1.93 0.00 0.00 178.83 178.39 1psb h TYR 17 N -0.28 0.24 -0.04 3.99 -1.99 -1.09 -0.57 116.97 117.23 1psb h TYR 17 Ca -0.01 -0.00 0.01 0.00 2.00 0.00 0.00 58.73 60.74 1psb h TYR 17 Cb 0.25 -0.08 -0.00 0.00 2.00 0.00 0.00 36.73 38.90 1psb h TYR 17 CO -0.11 0.19 0.06 1.03 -0.00 0.00 0.00 178.16 179.34 1psb h SER 18 N 0.22 0.00 0.58 3.88 0.87 -0.58 -0.37 113.55 118.15 1psb h SER 18 Ca 0.07 0.00 -0.12 0.00 -1.23 0.00 0.00 61.79 60.51 1psb h SER 18 Cb 0.02 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 61.97 1psb h SER 18 CO -0.01 0.00 -0.55 1.23 -0.53 0.00 0.00 176.83 176.97 1psb h GLY 19 N 0.00 0.00 0.46 5.77 0.00 0.13 0.21 103.07 109.64 1psb h GLY 19 Ca 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.35 1psb h GLY 19 CO -0.00 0.00 -0.00 3.21 0.00 0.00 0.00 176.54 179.75 1psb h ARG 20 N 0.00 -0.01 -3.57 4.80 3.08 -0.80 -3.44 114.38 114.44 1psb h ARG 20 Ca -0.01 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 59.87 1psb h ARG 20 Cb 0.99 0.00 -0.23 0.00 0.08 0.00 0.00 29.97 30.81 1psb h ARG 20 CO 0.07 0.53 -0.57 -1.21 -1.07 0.00 0.00 179.97 177.72 1psb s GLU 21 N -4.02 0.30 0.00 0.04 2.02 -1.18 -4.94 118.70 110.92 1psb s GLU 21 Ca -0.16 -0.19 0.00 0.00 0.02 0.00 0.00 54.97 54.64 1psb s GLU 21 Cb 0.01 0.13 0.00 0.00 0.10 0.00 0.00 34.13 34.37 1psb s GLU 21 CO 0.67 -0.06 0.00 0.41 0.02 0.00 0.00 175.26 176.30 1psb n GLY 22 N 2.17 3.08 0.31 -1.39 0.00 -1.24 -4.25 105.19 103.87 1psb n GLY 22 Ca -0.18 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 44.84 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 0.55 -0.41 0.00 1.61 2.03 0.59 -4.61 116.55 116.31 1psb n ASP 23 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1psb n ASP 23 Cb 0.00 -0.21 0.00 0.00 -0.72 0.00 0.00 41.12 40.19 1psb n ASP 23 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1psb n LYS 24 N -0.16 0.00 0.00 -0.67 4.76 -0.32 -4.25 118.16 117.52 1psb n LYS 24 Ca 0.00 0.00 0.10 0.00 -2.87 0.00 0.00 58.31 55.54 1psb n LYS 24 Cb 0.05 0.00 0.02 0.00 -1.84 0.00 0.00 35.03 33.26 1psb n LYS 24 CO 0.00 0.00 0.00 1.58 -1.37 0.00 0.00 177.40 177.61 1psb n HIS 25 N 0.00 0.00 -3.75 2.13 -0.00 -1.26 -4.29 115.22 108.05 1psb n HIS 25 Ca 0.00 0.00 -0.13 0.00 0.46 0.00 0.00 57.72 58.05 1psb n HIS 25 Cb 0.00 0.00 -0.13 0.00 -0.12 0.00 0.00 29.99 29.74 1psb n HIS 25 CO 0.00 0.00 0.00 -1.59 0.46 0.00 0.00 176.34 175.21 1psb s LYS 26 N -2.22 0.16 -0.20 1.57 -2.85 -1.26 -0.56 119.74 114.39 1psb s LYS 26 Ca 0.19 0.42 -0.11 0.00 -1.00 0.00 0.00 55.97 55.47 1psb s LYS 26 Cb 0.17 -0.11 -0.05 0.00 -2.06 0.00 0.00 37.83 35.79 1psb s LYS 26 CO 0.47 -0.14 0.17 -0.51 0.10 0.00 0.00 175.35 175.44 1psb s LEU 27 N 1.03 4.19 0.87 2.77 1.43 0.14 -3.93 118.68 125.18 1psb s LEU 27 Ca -0.08 0.26 -0.12 0.00 -1.03 0.00 0.00 54.13 53.16 1psb s LEU 27 Cb -0.09 -2.15 0.12 0.00 0.03 0.00 0.00 46.19 44.09 1psb s LEU 27 CO -0.06 0.13 1.15 -0.54 0.23 0.00 0.00 176.35 177.26 1psb s LYS 28 N 0.58 1.46 0.23 1.70 1.02 -1.26 -0.72 119.74 122.75 1psb s LYS 28 Ca 0.10 0.26 -0.06 0.00 0.02 0.00 0.00 55.97 56.29 1psb s LYS 28 Cb -0.12 -1.88 0.37 0.00 -0.52 0.00 0.00 37.83 35.68 1psb s LYS 28 CO 0.01 -1.97 1.78 1.57 -0.92 0.00 0.00 175.35 175.82 1psb h LYS 29 N -1.33 0.61 -0.23 1.68 -0.00 -1.96 0.15 116.57 115.49 1psb h LYS 29 Ca -0.49 -0.04 0.05 0.00 -0.00 0.00 0.00 60.65 60.18 1psb h LYS 29 Cb 1.33 -0.14 -0.06 0.00 -0.00 0.00 0.00 32.23 33.36 1psb h LYS 29 CO 0.63 0.40 -0.14 0.66 -0.00 0.00 0.00 179.45 181.00 1psb h SER 30 N 0.63 -0.46 -0.05 7.07 4.64 -1.98 -0.22 113.55 123.17 1psb h SER 30 Ca 0.37 0.10 -0.02 0.00 -0.47 0.00 0.00 61.79 61.77 1psb h SER 30 Cb 0.40 0.24 -0.00 0.00 -0.31 0.00 0.00 62.40 62.73 1psb h SER 30 CO -0.28 -0.18 -0.05 -0.33 -0.87 0.00 0.00 176.83 175.12 1psb h GLU 31 N -0.13 0.13 0.32 4.77 4.39 -1.67 -2.81 114.58 119.58 1psb h GLU 31 Ca 0.13 -0.07 -0.01 0.00 0.34 0.00 0.00 59.36 59.75 1psb h GLU 31 Cb 0.32 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.96 1psb h GLU 31 CO -0.30 0.57 -0.23 1.25 -1.16 0.00 0.00 179.01 179.14 1psb h LEU 32 N -0.31 -0.58 -0.41 1.33 7.12 -0.65 0.17 115.31 121.98 1psb h LEU 32 Ca 0.01 0.04 0.02 0.00 0.13 0.00 0.00 57.88 58.09 1psb h LEU 32 Cb 0.55 0.18 -0.03 0.00 -0.53 0.00 0.00 40.66 40.83 1psb h LEU 32 CO 0.01 -0.35 0.22 0.07 -0.13 0.00 0.00 178.44 178.26 1psb h LYS 33 N -0.55 0.43 0.30 1.25 5.09 -1.13 0.42 116.57 122.38 1psb h LYS 33 Ca -0.03 -0.03 -0.01 0.00 0.09 0.00 0.00 60.65 60.68 1psb h LYS 33 Cb 0.47 -0.10 -0.00 0.00 0.10 0.00 0.00 32.23 32.70 1psb h LYS 33 CO 0.01 0.29 -0.17 1.49 -2.09 0.00 0.00 179.45 178.97 1psb h GLU 34 N 0.45 -0.43 -0.44 0.07 4.81 -1.23 0.14 114.58 117.95 1psb h GLU 34 Ca 0.17 0.03 0.09 0.00 -0.13 0.00 0.00 59.36 59.52 1psb h GLU 34 Cb 0.05 0.10 -0.09 0.00 0.63 0.00 0.00 28.75 29.43 1psb h GLU 34 CO -0.10 -0.29 -0.24 1.25 -0.73 0.00 0.00 179.01 178.91 1psb h LEU 35 N -0.45 -0.81 0.61 1.64 7.12 -0.69 0.26 115.31 122.99 1psb h LEU 35 Ca -0.03 0.18 -0.03 0.00 0.13 0.00 0.00 57.88 58.12 1psb h LEU 35 Cb 0.36 0.42 0.01 0.00 -0.53 0.00 0.00 40.66 40.92 1psb h LEU 35 CO 0.04 -0.26 -0.30 0.40 -0.13 0.00 0.00 178.44 178.19 1psb h ILE 36 N -0.15 0.39 -0.70 4.05 2.04 -0.56 0.93 117.51 123.52 1psb h ILE 36 Ca 0.21 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.17 1psb h ILE 36 Cb 0.48 0.39 -0.08 0.00 -0.74 0.00 0.00 36.82 36.87 1psb h ILE 36 CO -0.53 0.00 0.31 0.78 0.00 0.00 0.00 178.15 178.70 1psb h ASN 37 N -0.82 0.35 0.43 1.72 2.35 -0.32 0.35 115.58 119.64 1psb h ASN 37 Ca -0.08 0.08 -0.02 0.00 -0.55 0.00 0.00 56.30 55.72 1psb h ASN 37 Cb 0.63 0.03 0.00 0.00 0.05 0.00 0.00 38.32 39.04 1psb h ASN 37 CO 0.13 0.19 -0.21 0.78 -1.65 0.00 0.00 177.43 176.67 1psb h ASN 38 N 0.51 -0.49 0.03 5.81 4.21 -0.30 -3.27 115.58 122.07 1psb h ASN 38 Ca 0.36 -0.09 -0.39 0.00 1.21 0.00 0.00 56.30 57.39 1psb h ASN 38 Cb 0.44 0.13 -0.06 0.00 -1.12 0.00 0.00 38.32 37.72 1psb h ASN 38 CO -0.32 -0.08 -2.33 -0.62 -1.29 0.00 0.00 177.43 172.79 1psb n GLU 39 N -5.19 0.66 -0.01 0.81 1.02 0.31 -4.17 120.64 114.06 1psb n GLU 39 Ca -0.09 0.21 0.06 0.00 -0.02 0.00 0.00 57.16 57.31 1psb n GLU 39 Cb 0.29 -1.57 0.31 0.00 -0.02 0.00 0.00 31.44 30.45 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 -3.51 0.15 -0.35 -4.62 7.94 0.12 -3.73 117.00 113.00 1psb n LEU 40 Ca -0.44 -0.07 0.30 0.00 -1.11 0.00 0.00 56.01 54.70 1psb n LEU 40 Cb 0.97 -0.01 0.56 0.00 0.53 0.00 0.00 43.42 45.47 1psb n LEU 40 CO 0.26 0.03 1.11 0.77 -1.11 0.00 0.00 177.39 178.45 1psb h SER 41 N 0.18 0.38 0.09 1.96 4.64 -1.54 0.22 113.55 119.48 1psb h SER 41 Ca 0.00 0.21 -0.04 0.00 -0.47 0.00 0.00 61.79 61.49 1psb h SER 41 Cb 0.04 0.20 -0.01 0.00 -0.31 0.00 0.00 62.40 62.32 1psb h SER 41 CO 0.00 -0.29 -0.14 0.45 -0.87 0.00 0.00 176.83 175.99 1psb h HIS 42 N 0.13 0.12 0.00 4.77 3.86 -1.89 -3.34 115.15 118.81 1psb h HIS 42 Ca 0.80 -0.01 -0.21 0.00 -1.16 0.00 0.00 60.37 59.80 1psb h HIS 42 Cb 2.09 -0.04 -0.04 0.00 1.06 0.00 0.00 27.41 30.49 1psb h HIS 42 CO -0.01 0.26 -1.77 1.19 0.86 0.00 0.00 177.93 178.45 1psb n PHE 43 N -4.32 0.00 -4.42 2.45 3.01 0.48 -5.08 117.46 109.59 1psb n PHE 43 Ca -0.02 0.00 -0.24 0.00 1.01 0.00 0.00 57.45 58.20 1psb n PHE 43 Cb 0.24 -0.52 -0.09 0.00 -0.01 0.00 0.00 39.48 39.10 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 -5.88 2.82 0.93 4.37 1.02 0.41 -5.15 118.68 117.20 1psb s LEU 44 Ca -0.18 -0.97 -0.14 0.00 0.02 0.00 0.00 54.13 52.86 1psb s LEU 44 Cb 0.05 -1.27 0.16 0.00 0.02 0.00 0.00 46.19 45.15 1psb s LEU 44 CO 0.31 -0.07 1.21 -1.61 0.02 0.00 0.00 176.35 176.21 1psb s GLU 45 N -3.61 0.98 -0.95 1.70 0.41 -1.26 -4.33 118.70 111.64 1psb s GLU 45 Ca 0.32 -0.04 -0.24 0.00 -0.41 0.00 0.00 54.97 54.60 1psb s GLU 45 Cb -0.03 -1.85 -0.01 0.00 -1.78 0.00 0.00 34.13 30.46 1psb s GLU 45 CO 0.17 -2.25 1.76 -2.00 -0.49 0.00 0.00 175.26 172.46 1psb s GLU 46 N -5.59 2.95 -0.80 1.61 2.12 -1.26 -4.87 118.70 112.86 1psb s GLU 46 Ca 0.67 -0.63 -0.25 0.00 0.36 0.00 0.00 54.97 55.13 1psb s GLU 46 Cb -0.09 -5.18 -0.20 0.00 0.26 0.00 0.00 34.13 28.92 1psb s GLU 46 CO 0.52 -2.94 1.90 0.44 -0.54 0.00 0.00 175.26 174.63 1psb n ILE 47 N 7.50 1.12 0.11 -3.70 -0.00 -1.26 -4.54 119.36 118.58 1psb n ILE 47 Ca 0.38 -1.07 -0.18 0.00 -0.00 0.00 0.00 62.75 61.87 1psb n ILE 47 Cb 0.48 -2.14 -0.13 0.00 -0.00 0.00 0.00 39.64 37.85 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 9.63 0.38 -5.57 6.28 2.10 -1.95 -3.44 116.57 124.01 1psb h LYS 48 Ca 0.24 -0.60 -0.22 0.00 -2.00 0.00 0.00 60.65 58.07 1psb h LYS 48 Cb 0.82 0.21 -0.03 0.00 -0.90 0.00 0.00 32.23 32.33 1psb h LYS 48 CO 1.57 1.27 0.60 -1.21 -2.00 0.00 0.00 179.45 179.67 1psb s GLU 49 N -2.76 2.26 0.22 0.07 2.02 -1.26 -4.84 118.70 114.41 1psb s GLU 49 Ca -0.06 -0.27 0.00 0.00 0.02 0.00 0.00 54.97 54.66 1psb s GLU 49 Cb 0.06 -5.03 0.51 0.00 0.10 0.00 0.00 34.13 29.78 1psb s GLU 49 CO 0.90 -3.82 1.11 0.94 0.02 0.00 0.00 175.26 174.41 1psb n GLN 50 N 8.72 -0.06 -0.19 1.61 7.27 -1.26 0.00 117.38 133.47 1psb n GLN 50 Ca 0.42 1.07 -0.04 0.00 0.07 0.00 0.00 57.00 58.52 1psb n GLN 50 Cb 0.46 -1.68 0.06 0.00 2.41 0.00 0.00 30.24 31.49 1psb n GLN 50 CO 0.00 0.00 0.00 0.93 0.07 0.00 0.00 177.06 178.06 1psb h GLU 51 N 0.00 0.58 -0.10 3.69 3.07 -1.99 -0.11 114.58 119.72 1psb h GLU 51 Ca 0.42 -0.03 -0.23 0.00 -0.50 0.00 0.00 59.36 59.01 1psb h GLU 51 Cb 0.83 -0.13 0.01 0.00 -0.84 0.00 0.00 28.75 28.62 1psb h GLU 51 CO -0.68 0.38 -0.85 0.28 -1.40 0.00 0.00 179.01 176.75 1psb h VAL 52 N 0.59 1.30 -0.50 3.13 2.07 -0.82 0.46 116.25 122.49 1psb h VAL 52 Ca 0.25 -2.09 0.06 0.00 0.82 0.00 0.00 66.70 65.73 1psb h VAL 52 Cb 0.12 2.12 -0.05 0.00 -1.52 0.00 0.00 31.29 31.96 1psb h VAL 52 CO -0.15 0.65 0.21 -0.37 0.02 0.00 0.00 177.57 177.93 1psb h VAL 53 N 0.45 0.89 -0.76 2.57 -1.51 -0.98 0.90 116.25 117.80 1psb h VAL 53 Ca -0.07 -0.14 -0.01 0.00 -1.23 0.00 0.00 66.70 65.25 1psb h VAL 53 Cb 1.48 0.44 -0.04 0.00 -2.13 0.00 0.00 31.29 31.04 1psb h VAL 53 CO 0.17 0.08 0.43 -0.78 -1.23 0.00 0.00 177.57 176.23 1psb h ASP 54 N 0.41 0.94 -0.06 4.19 3.58 -0.86 -1.43 116.42 123.19 1psb h ASP 54 Ca 0.23 -0.09 -0.00 0.00 0.42 0.00 0.00 57.03 57.59 1psb h ASP 54 Cb 0.20 -0.24 -0.00 0.00 1.72 0.00 0.00 39.33 41.01 1psb h ASP 54 CO -0.20 0.76 0.04 0.50 -2.88 0.00 0.00 179.24 177.45 1psb h LYS 55 N 1.05 0.08 -0.48 0.28 3.64 0.22 0.18 116.57 121.54 1psb h LYS 55 Ca 0.27 -0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.59 1psb h LYS 55 Cb 0.01 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.79 1psb h LYS 55 CO -0.05 0.10 0.07 -0.39 -2.27 0.00 0.00 179.45 176.91 1psb h VAL 56 N 0.05 1.22 0.26 2.00 -1.51 -0.68 0.58 116.25 118.17 1psb h VAL 56 Ca 0.02 -0.86 -0.01 0.00 -1.23 0.00 0.00 66.70 64.62 1psb h VAL 56 Cb 0.04 0.79 0.00 0.00 -2.13 0.00 0.00 31.29 29.98 1psb h VAL 56 CO -0.00 0.31 -0.13 0.24 -1.23 0.00 0.00 177.57 176.76 1psb h MET 57 N 0.72 -0.34 -0.99 5.19 2.86 -1.04 -2.99 114.93 118.35 1psb h MET 57 Ca 0.15 0.02 0.15 0.00 -2.06 0.00 0.00 59.70 57.97 1psb h MET 57 Cb 0.35 0.08 -0.10 0.00 0.06 0.00 0.00 31.60 31.99 1psb h MET 57 CO 0.01 -0.23 0.60 1.49 1.06 0.00 0.00 176.91 179.84 1psb h GLU 58 N -0.35 0.83 -0.54 1.72 4.81 0.01 0.46 114.58 121.52 1psb h GLU 58 Ca -0.03 -0.05 0.11 0.00 -0.13 0.00 0.00 59.36 59.26 1psb h GLU 58 Cb 0.27 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.44 1psb h GLU 58 CO 0.06 0.55 0.37 1.15 -0.73 0.00 0.00 179.01 180.40 1psb h THR 59 N 0.86 0.84 0.00 0.32 2.02 -0.76 -2.26 112.91 113.93 1psb h THR 59 Ca 0.53 -0.08 0.00 0.00 0.77 0.00 0.00 66.41 67.63 1psb h THR 59 Cb 0.68 0.59 0.00 0.00 -1.74 0.00 0.00 68.15 67.68 1psb h THR 59 CO -0.33 0.04 -1.60 0.18 0.37 0.00 0.00 175.52 174.19 1psb n LEU 60 N -4.45 0.24 -3.91 2.58 7.99 0.82 -4.90 117.00 115.36 1psb n LEU 60 Ca 0.09 -0.14 -0.38 0.00 -0.01 0.00 0.00 56.01 55.58 1psb n LEU 60 Cb 0.44 0.00 -0.07 0.00 -0.11 0.00 0.00 43.42 43.68 1psb n LEU 60 CO 0.35 0.06 1.77 -0.67 -1.51 0.00 0.00 177.39 177.39 1psb n ASP 61 N -1.96 2.31 0.06 -1.43 2.03 0.13 -4.71 116.55 112.96 1psb n ASP 61 Ca -0.02 -2.64 0.20 0.00 0.52 0.00 0.00 54.79 52.85 1psb n ASP 61 Cb 0.44 -1.21 0.73 0.00 -0.72 0.00 0.00 41.12 40.36 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 9.00 0.00 1.02 1.67 0.02 -1.89 -0.02 113.55 123.36 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 0.77 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.31 1psb h SER 62 CO 1.72 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 177.85 1psb h ASP 63 N 0.00 0.00 -6.50 3.07 5.19 -1.90 -3.47 116.42 112.81 1psb h ASP 63 Ca 0.21 0.00 -0.51 0.00 -0.62 0.00 0.00 57.03 56.12 1psb h ASP 63 Cb 0.96 0.00 -0.10 0.00 0.18 0.00 0.00 39.33 40.37 1psb h ASP 63 CO -0.00 0.00 -0.82 0.61 -3.12 0.00 0.00 179.24 175.91 1psb n GLY 64 N 0.43 -0.41 0.18 2.75 0.00 -0.02 -4.86 105.19 103.25 1psb n GLY 64 Ca 0.03 0.16 0.02 0.00 0.00 0.00 0.00 46.02 46.23 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 -2.81 1.80 0.00 1.61 2.03 -1.26 -5.01 116.55 112.90 1psb n ASP 65 Ca -0.03 -1.57 0.00 0.00 0.52 0.00 0.00 54.79 53.70 1psb n ASP 65 Cb 0.55 -0.04 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 0.02 1.64 3.76 0.27 0.00 -1.26 -4.88 105.19 104.74 1psb n GLY 66 Ca 0.03 -0.02 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 1psb n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1psb s GLU 67 N 0.00 3.29 -0.20 1.61 -1.05 -1.26 -4.73 118.70 116.36 1psb s GLU 67 Ca 0.00 1.98 -0.12 0.00 -0.15 0.00 0.00 54.97 56.68 1psb s GLU 67 Cb 0.00 -2.22 -0.05 0.00 -0.44 0.00 0.00 34.13 31.43 1psb s GLU 67 CO 0.00 -0.99 0.22 0.00 0.95 0.00 0.00 175.26 175.44 1psb s ASP 69 N 0.62 4.85 0.30 0.00 -1.08 -1.26 -0.68 116.67 119.41 1psb s ASP 69 Ca 0.12 1.89 0.05 0.00 -0.52 0.00 0.00 52.55 54.09 1psb s ASP 69 Cb -0.13 -2.53 0.76 0.00 -1.46 0.00 0.00 42.92 39.57 1psb s ASP 69 CO 0.02 -1.80 1.71 0.15 0.52 0.00 0.00 175.17 175.77 1psb h PHE 70 N -0.56 0.78 -0.42 -5.34 3.57 -1.21 0.24 116.94 113.99 1psb h PHE 70 Ca -0.45 0.04 0.09 0.00 3.53 0.00 0.00 57.97 61.18 1psb h PHE 70 Cb 1.24 -0.20 -0.09 0.00 2.79 0.00 0.00 35.95 39.69 1psb h PHE 70 CO 0.57 0.01 -0.14 1.96 -2.23 0.00 0.00 178.31 178.47 1psb h GLN 71 N 0.48 -0.05 -0.35 1.11 1.08 -1.92 0.14 115.11 115.61 1psb h GLN 71 Ca 0.58 0.00 -0.16 0.00 -1.45 0.00 0.00 58.65 57.63 1psb h GLN 71 Cb 1.08 0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 28.52 1psb h GLN 71 CO -0.50 -0.03 -0.39 0.93 -0.95 0.00 0.00 178.83 177.88 1psb h GLU 72 N -0.05 0.88 -0.21 1.46 4.39 -0.90 0.93 114.58 121.08 1psb h GLU 72 Ca 0.21 -0.48 0.05 0.00 0.34 0.00 0.00 59.36 59.48 1psb h GLU 72 Cb 0.37 0.03 -0.06 0.00 -0.10 0.00 0.00 28.75 28.98 1psb h GLU 72 CO -0.46 1.13 -0.16 0.35 -1.16 0.00 0.00 179.01 178.70 1psb h PHE 73 N 0.68 -0.41 -0.50 4.33 3.57 -0.84 -0.15 116.94 123.62 1psb h PHE 73 Ca 0.05 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.58 1psb h PHE 73 Cb 0.99 0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.92 1psb h PHE 73 CO 0.07 -0.23 0.32 0.52 -2.23 0.00 0.00 178.31 176.75 1psb h MET 74 N -0.16 0.66 -0.51 1.11 2.86 -0.23 0.84 114.93 119.50 1psb h MET 74 Ca 0.12 -0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.70 1psb h MET 74 Cb 0.35 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 31.84 1psb h MET 74 CO -0.31 0.45 0.26 0.00 1.06 0.00 0.00 176.91 178.37 1psb h ALA 75 N 1.67 0.66 0.24 6.32 0.00 -0.11 0.35 119.26 128.39 1psb h ALA 75 Ca 0.18 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1psb h ALA 75 Cb -0.06 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.53 1psb h ALA 75 CO -0.04 0.21 -0.12 0.35 0.00 0.00 0.00 179.25 179.66 1psb h PHE 76 N 0.68 -0.30 -0.98 0.00 3.57 0.00 -1.99 116.94 117.93 1psb h PHE 76 Ca 0.18 -0.01 0.17 0.00 3.53 0.00 0.00 57.97 61.84 1psb h PHE 76 Cb 0.10 0.10 -0.10 0.00 2.79 0.00 0.00 35.95 38.84 1psb h PHE 76 CO -0.01 -0.14 0.59 0.28 -2.23 0.00 0.00 178.31 176.80 1psb h VAL 77 N -0.39 0.74 0.27 1.41 2.07 -0.74 -1.97 116.25 117.65 1psb h VAL 77 Ca -0.03 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.21 1psb h VAL 77 Cb 0.30 -0.11 0.00 0.00 -1.52 0.00 0.00 31.29 29.96 1psb h VAL 77 CO 0.05 0.14 -0.13 0.00 0.02 0.00 0.00 177.57 177.66 1psb h ALA 78 N 1.62 -0.36 -0.48 1.67 0.00 0.29 0.17 119.26 122.16 1psb h ALA 78 Ca 0.55 -0.08 0.03 0.00 0.00 0.00 0.00 54.91 55.41 1psb h ALA 78 Cb 0.79 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.69 1psb h ALA 78 CO -0.36 -0.70 0.26 0.00 0.00 0.00 0.00 179.25 178.44 1psb h MET 79 N -0.36 0.50 0.33 0.00 -0.00 -0.81 0.84 114.93 115.43 1psb h MET 79 Ca -0.04 -0.03 -0.00 0.00 -0.00 0.00 0.00 59.70 59.63 1psb h MET 79 Cb 0.28 -0.11 -0.02 0.00 -0.00 0.00 0.00 31.60 31.75 1psb h MET 79 CO 0.06 0.33 -0.29 0.82 -0.00 0.00 0.00 176.91 177.83 1psb h ILE 80 N 0.51 0.39 -0.38 -0.10 1.08 -1.14 0.14 117.51 118.02 1psb h ILE 80 Ca 0.21 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.71 1psb h ILE 80 Cb 0.08 0.39 -0.03 0.00 -3.07 0.00 0.00 36.82 34.19 1psb h ILE 80 CO -0.13 0.00 0.18 0.74 -0.69 0.00 0.00 178.15 178.25 1psb h THR 81 N -0.64 0.96 0.19 -0.27 2.02 -0.48 -0.73 112.91 113.96 1psb h THR 81 Ca -0.02 -0.12 -0.01 0.00 0.77 0.00 0.00 66.41 67.03 1psb h THR 81 Cb 0.57 0.56 0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1psb h THR 81 CO -0.03 0.07 -0.09 0.74 0.37 0.00 0.00 175.52 176.57 1psb h THR 82 N 0.36 0.81 -0.63 3.16 2.02 -0.56 0.17 112.91 118.24 1psb h THR 82 Ca 0.17 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.42 1psb h THR 82 Cb 0.09 0.81 -0.06 0.00 -1.74 0.00 0.00 68.15 67.25 1psb h THR 82 CO -0.13 0.00 0.31 0.00 0.37 0.00 0.00 175.52 176.07 1psb h ALA 83 N 0.56 0.84 0.34 6.16 0.00 -0.72 -1.34 119.26 125.10 1psb h ALA 83 Ca -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1psb h ALA 83 Cb 0.20 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1psb h ALA 83 CO 0.04 -0.05 -0.22 0.00 0.00 0.00 0.00 179.25 179.02 1psb h HIS 85 N -0.54 -0.62 -0.76 0.00 -0.00 0.41 0.24 115.15 113.89 1psb h HIS 85 Ca -0.03 0.08 0.17 0.00 -0.00 0.00 0.00 60.37 60.58 1psb h HIS 85 Cb 0.45 0.39 -0.13 0.00 -0.00 0.00 0.00 27.41 28.12 1psb h HIS 85 CO -0.10 -0.36 -0.03 0.93 -0.00 0.00 0.00 177.93 178.37 1psb h GLU 86 N -0.04 0.08 0.00 5.26 5.08 -1.37 -0.93 114.58 122.67 1psb h GLU 86 Ca 0.35 -0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.64 1psb h GLU 86 Cb 0.58 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.81 1psb h GLU 86 CO -0.82 0.05 -1.95 1.19 -1.00 0.00 0.00 179.01 176.48 1psb n PHE 87 N -5.38 0.12 -0.18 4.33 3.72 -0.21 -1.12 117.46 118.74 1psb n PHE 87 Ca 0.13 0.04 0.05 0.00 -0.05 0.00 0.00 57.45 57.61 1psb n PHE 87 Cb 0.46 -0.64 0.33 0.00 -0.94 0.00 0.00 39.48 38.69 1psb n PHE 87 CO 0.00 0.00 0.00 0.35 -0.05 0.00 0.00 176.76 177.06 1psb h PHE 88 N 0.00 0.80 0.07 1.38 3.04 -0.22 -2.75 116.94 119.26 1psb h PHE 88 Ca -0.09 0.02 -0.00 0.00 3.98 0.00 0.00 57.97 61.88 1psb h PHE 88 Cb 1.21 -0.27 0.00 0.00 2.56 0.00 0.00 35.95 39.45 1psb h PHE 88 CO 0.00 0.45 -0.03 0.93 -2.02 0.00 0.00 178.31 177.64 1psb h GLU 89 N 0.82 -0.09 -4.20 1.11 5.08 -1.24 -3.40 114.58 112.66 1psb h GLU 89 Ca 0.29 0.01 -0.72 0.00 -1.00 0.00 0.00 59.36 57.94 1psb h GLU 89 Cb 0.13 0.02 -0.09 0.00 0.50 0.00 0.00 28.75 29.31 1psb h GLU 89 CO -0.09 -0.06 2.50 0.72 -1.00 0.00 0.00 179.01 181.08 1psb n HIS 90 N -2.76 3.66 -1.85 4.33 8.25 -0.27 -5.11 115.22 121.47 1psb n HIS 90 Ca -0.01 -2.94 0.00 0.00 -0.26 0.00 0.00 57.72 54.51 1psb n HIS 90 Cb 0.04 -2.35 0.00 0.00 1.12 0.00 0.00 29.99 28.79 1psb n HIS 90 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07