#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 0.64 -0.44 1.43 4.57 -2.05 0.13 114.58 118.86 1psb h GLU 2 Ca 0.00 -0.04 0.06 0.00 -1.18 0.00 0.00 59.36 58.21 1psb h GLU 2 Cb 0.00 -0.15 -0.06 0.00 -0.16 0.00 0.00 28.75 28.39 1psb h GLU 2 CO 0.00 0.43 0.12 -0.07 -1.18 0.00 0.00 179.01 178.31 1psb h LEU 3 N 0.66 0.08 -0.81 1.64 3.38 -2.05 0.64 115.31 118.85 1psb h LEU 3 Ca 0.36 0.06 -0.03 0.00 0.09 0.00 0.00 57.88 58.37 1psb h LEU 3 Cb 0.36 0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 1psb h LEU 3 CO -0.26 0.08 0.41 -0.33 0.09 0.00 0.00 178.44 178.42 1psb h GLU 4 N 0.27 1.16 0.18 1.13 5.08 -1.36 0.58 114.58 121.61 1psb h GLU 4 Ca 0.21 -0.16 -0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1psb h GLU 4 Cb 0.24 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 29.27 1psb h GLU 4 CO -0.25 0.88 -0.12 -0.22 -1.00 0.00 0.00 179.01 178.30 1psb h LYS 5 N 1.14 -0.29 -0.11 2.33 1.63 -0.17 0.12 116.57 121.24 1psb h LYS 5 Ca 0.28 0.02 0.04 0.00 -0.85 0.00 0.00 60.65 60.14 1psb h LYS 5 Cb 0.09 0.06 -0.06 0.00 -0.60 0.00 0.00 32.23 31.73 1psb h LYS 5 CO -0.04 -0.19 -0.39 0.00 -3.45 0.00 0.00 179.45 175.39 1psb h ALA 6 N 0.51 -0.53 0.01 5.00 0.00 -0.66 0.34 119.26 123.94 1psb h ALA 6 Ca -0.01 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 54.92 1psb h ALA 6 Cb 0.25 0.72 -0.05 0.00 0.00 0.00 0.00 17.79 18.71 1psb h ALA 6 CO 0.01 -0.89 -0.33 0.28 0.00 0.00 0.00 179.25 178.32 1psb h VAL 7 N -0.48 0.28 -0.24 0.00 2.07 -0.58 -0.25 116.25 117.05 1psb h VAL 7 Ca 0.08 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.55 1psb h VAL 7 Cb 0.61 0.28 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 1psb h VAL 7 CO -0.37 0.00 -0.08 -0.37 0.02 0.00 0.00 177.57 176.77 1psb h VAL 8 N -0.50 1.19 -0.57 2.57 -1.51 -0.60 -1.00 116.25 115.84 1psb h VAL 8 Ca 0.06 -0.81 0.04 0.00 -1.23 0.00 0.00 66.70 64.75 1psb h VAL 8 Cb 0.58 1.10 -0.04 0.00 -2.13 0.00 0.00 31.29 30.79 1psb h VAL 8 CO -0.26 0.26 0.32 0.00 -1.23 0.00 0.00 177.57 176.66 1psb h ALA 9 N 1.56 0.74 -0.06 5.19 0.00 -0.13 0.18 119.26 126.74 1psb h ALA 9 Ca 0.07 0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.02 1psb h ALA 9 Cb 0.37 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 1psb h ALA 9 CO 0.02 0.01 -0.17 -0.07 0.00 0.00 0.00 179.25 179.04 1psb h LEU 10 N 0.62 -0.50 0.03 0.00 3.38 0.22 0.00 115.31 119.06 1psb h LEU 10 Ca 0.24 0.08 0.01 0.00 0.09 0.00 0.00 57.88 58.30 1psb h LEU 10 Cb 0.09 0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 1psb h LEU 10 CO -0.14 -0.22 -0.05 0.40 0.09 0.00 0.00 178.44 178.52 1psb h ILE 11 N -0.25 0.86 0.17 1.22 2.04 -0.94 -0.66 117.51 119.95 1psb h ILE 11 Ca 0.07 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.92 1psb h ILE 11 Cb 0.35 0.86 0.00 0.00 -0.74 0.00 0.00 36.82 37.29 1psb h ILE 11 CO -0.20 0.00 -0.08 -0.78 0.00 0.00 0.00 178.15 177.09 1psb h ASP 12 N -0.11 -0.19 -0.22 1.72 3.58 -0.44 0.20 116.42 120.96 1psb h ASP 12 Ca 0.01 -0.04 -0.00 0.00 0.42 0.00 0.00 57.03 57.42 1psb h ASP 12 Cb 0.12 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.21 1psb h ASP 12 CO -0.04 -0.08 0.13 0.58 -2.88 0.00 0.00 179.24 176.95 1psb h VAL 13 N -0.29 1.09 -0.21 2.25 2.07 -0.98 -0.11 116.25 120.06 1psb h VAL 13 Ca -0.02 -0.23 0.05 0.00 0.82 0.00 0.00 66.70 67.32 1psb h VAL 13 Cb 0.22 0.84 -0.06 0.00 -1.52 0.00 0.00 31.29 30.78 1psb h VAL 13 CO 0.04 0.09 -0.15 0.15 0.02 0.00 0.00 177.57 177.72 1psb h PHE 14 N 0.27 -0.38 -0.47 1.57 3.57 -0.92 -2.39 116.94 118.19 1psb h PHE 14 Ca 0.08 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.69 1psb h PHE 14 Cb 0.03 0.20 -0.07 0.00 2.79 0.00 0.00 35.95 38.90 1psb h PHE 14 CO -0.05 -0.22 0.05 1.25 -2.23 0.00 0.00 178.31 177.12 1psb h HIS 15 N -0.15 0.07 -0.51 0.41 2.76 -0.15 0.21 115.15 117.79 1psb h HIS 15 Ca 0.12 0.03 0.10 0.00 -2.20 0.00 0.00 60.37 58.43 1psb h HIS 15 Cb 0.33 0.04 -0.09 0.00 1.55 0.00 0.00 27.41 29.24 1psb h HIS 15 CO -0.31 -0.05 -0.04 1.96 -1.30 0.00 0.00 177.93 178.19 1psb h GLN 16 N 0.18 0.07 0.16 5.26 7.50 -0.54 0.23 115.11 127.97 1psb h GLN 16 Ca 0.24 -0.00 -0.01 0.00 0.50 0.00 0.00 58.65 59.37 1psb h GLN 16 Cb 0.33 -0.02 0.00 0.00 0.05 0.00 0.00 27.48 27.85 1psb h GLN 16 CO -0.35 0.05 -0.08 1.88 -1.50 0.00 0.00 178.83 178.84 1psb h TYR 17 N 0.08 -0.20 0.00 2.96 0.05 -0.93 -3.30 116.97 115.63 1psb h TYR 17 Ca 0.25 -0.00 -0.01 0.00 0.05 0.00 0.00 58.73 59.02 1psb h TYR 17 Cb 0.39 0.06 -0.00 0.00 1.01 0.00 0.00 36.73 38.19 1psb h TYR 17 CO -0.35 0.21 -0.02 0.66 -1.05 0.00 0.00 178.16 177.61 1psb h SER 18 N -0.92 0.00 -0.43 3.88 4.64 -0.59 0.40 113.55 120.53 1psb h SER 18 Ca -0.02 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.29 1psb h SER 18 Cb 0.50 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.57 1psb h SER 18 CO 0.04 0.02 0.26 1.23 -0.87 0.00 0.00 176.83 177.51 1psb h GLY 19 N 0.13 0.65 0.31 -0.77 0.00 -0.62 -0.19 103.07 102.57 1psb h GLY 19 Ca -0.00 -0.26 -0.00 0.00 0.00 0.00 0.00 47.33 47.06 1psb h GLY 19 CO 0.00 0.26 -0.05 3.21 0.00 0.00 0.00 176.54 179.96 1psb h ARG 20 N 0.62 -0.13 -2.87 4.80 3.08 -0.99 -3.42 114.38 115.47 1psb h ARG 20 Ca 0.16 0.01 -0.49 0.00 0.07 0.00 0.00 59.98 59.73 1psb h ARG 20 Cb -0.01 0.03 -0.40 0.00 0.08 0.00 0.00 29.97 29.67 1psb h ARG 20 CO -0.03 0.39 -0.76 -1.21 -1.07 0.00 0.00 179.97 177.29 1psb s GLU 21 N -3.28 0.14 0.00 0.04 2.02 -1.18 -4.87 118.70 111.58 1psb s GLU 21 Ca -0.14 -0.33 0.00 0.00 0.02 0.00 0.00 54.97 54.53 1psb s GLU 21 Cb 0.00 -1.41 0.00 0.00 0.10 0.00 0.00 34.13 32.82 1psb s GLU 21 CO 0.52 -0.87 0.00 0.41 0.02 0.00 0.00 175.26 175.34 1psb n GLY 22 N 5.26 1.01 3.68 -1.39 0.00 -1.02 -3.24 105.19 109.50 1psb n GLY 22 Ca -0.06 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.01 0.00 1.61 2.03 -0.83 -0.55 116.55 117.80 1psb n ASP 23 Ca 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 54.79 54.84 1psb n ASP 23 Cb 0.00 -0.57 0.00 0.00 -0.72 0.00 0.00 41.12 39.83 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 -2.41 -0.44 0.00 -0.67 5.02 -0.14 -4.63 118.16 114.90 1psb n LYS 24 Ca -0.06 0.11 0.00 0.00 -2.02 0.00 0.00 58.31 56.34 1psb n LYS 24 Cb 0.22 -4.06 0.00 0.00 -0.02 0.00 0.00 35.03 31.17 1psb n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1psb n HIS 25 N -2.09 0.00 -4.43 2.13 8.25 -0.25 -4.75 115.22 114.08 1psb n HIS 25 Ca 0.00 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.21 1psb n HIS 25 Cb 0.11 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.12 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 -1.45 1.75 -0.16 -0.41 -0.14 0.29 -1.25 119.74 118.37 1psb s LYS 26 Ca 0.00 -1.65 0.01 0.00 -1.36 0.00 0.00 55.97 52.97 1psb s LYS 26 Cb 0.00 -1.86 0.01 0.00 -1.68 0.00 0.00 37.83 34.30 1psb s LYS 26 CO 0.00 0.35 -0.18 -0.51 -0.76 0.00 0.00 175.35 174.25 1psb s LEU 27 N -3.34 2.27 0.92 3.17 1.43 0.67 -4.17 118.68 119.62 1psb s LEU 27 Ca 0.28 -0.57 -0.13 0.00 -1.03 0.00 0.00 54.13 52.68 1psb s LEU 27 Cb -0.06 -1.51 0.14 0.00 0.03 0.00 0.00 46.19 44.80 1psb s LEU 27 CO 0.15 0.05 1.17 -0.54 0.23 0.00 0.00 176.35 177.41 1psb s LYS 28 N 1.00 1.09 0.29 1.70 1.02 -1.20 -0.86 119.74 122.79 1psb s LYS 28 Ca -0.02 0.13 0.02 0.00 0.02 0.00 0.00 55.97 56.12 1psb s LYS 28 Cb -0.15 -1.85 0.57 0.00 -0.52 0.00 0.00 37.83 35.89 1psb s LYS 28 CO -0.05 -2.20 1.84 1.57 -0.92 0.00 0.00 175.35 175.60 1psb h LYS 29 N -1.49 0.95 -0.01 1.68 2.10 -1.95 0.19 116.57 118.05 1psb h LYS 29 Ca -0.48 -0.06 0.02 0.00 -2.00 0.00 0.00 60.65 58.13 1psb h LYS 29 Cb 1.32 -0.22 -0.02 0.00 -0.90 0.00 0.00 32.23 32.41 1psb h LYS 29 CO 0.58 0.63 -0.10 0.66 -2.00 0.00 0.00 179.45 179.22 1psb h SER 30 N 0.98 -0.28 -0.24 7.07 4.64 -1.97 0.10 113.55 123.85 1psb h SER 30 Ca 0.49 0.04 -0.05 0.00 -0.47 0.00 0.00 61.79 61.81 1psb h SER 30 Cb 0.49 0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 62.69 1psb h SER 30 CO -0.26 -0.14 -0.04 -0.33 -0.87 0.00 0.00 176.83 175.20 1psb h GLU 31 N -0.16 0.44 -0.00 4.77 4.39 -1.58 -3.01 114.58 119.43 1psb h GLU 31 Ca 0.04 -0.16 0.03 0.00 0.34 0.00 0.00 59.36 59.60 1psb h GLU 31 Cb 0.21 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.80 1psb h GLU 31 CO -0.10 0.66 -0.17 1.25 -1.16 0.00 0.00 179.01 179.48 1psb h LEU 32 N 0.19 -0.50 0.24 1.33 7.12 -0.55 0.15 115.31 123.29 1psb h LEU 32 Ca 0.06 0.07 -0.00 0.00 0.13 0.00 0.00 57.88 58.15 1psb h LEU 32 Cb 0.48 0.21 -0.01 0.00 -0.53 0.00 0.00 40.66 40.81 1psb h LEU 32 CO 0.02 -0.24 -0.20 0.07 -0.13 0.00 0.00 178.44 177.96 1psb h LYS 33 N -0.28 -0.44 -0.28 1.25 2.10 -1.00 -0.03 116.57 117.88 1psb h LYS 33 Ca 0.06 0.03 0.02 0.00 -2.00 0.00 0.00 60.65 58.75 1psb h LYS 33 Cb 0.35 0.10 -0.02 0.00 -0.90 0.00 0.00 32.23 31.76 1psb h LYS 33 CO -0.17 -0.29 0.14 1.49 -2.00 0.00 0.00 179.45 178.62 1psb h GLU 34 N -0.46 0.29 -0.36 0.07 4.57 -1.37 0.12 114.58 117.44 1psb h GLU 34 Ca -0.01 -0.02 0.08 0.00 -1.18 0.00 0.00 59.36 58.23 1psb h GLU 34 Cb 0.41 -0.07 -0.09 0.00 -0.16 0.00 0.00 28.75 28.85 1psb h GLU 34 CO -0.02 0.19 -0.32 1.25 -1.18 0.00 0.00 179.01 178.93 1psb h LEU 35 N 0.30 -1.05 0.23 1.64 7.12 -0.49 0.83 115.31 123.90 1psb h LEU 35 Ca 0.11 0.18 -0.01 0.00 0.13 0.00 0.00 57.88 58.29 1psb h LEU 35 Cb 0.03 0.49 0.00 0.00 -0.53 0.00 0.00 40.66 40.65 1psb h LEU 35 CO -0.07 -0.32 -0.11 0.40 -0.13 0.00 0.00 178.44 178.21 1psb h ILE 36 N -0.27 0.83 -0.46 4.05 2.04 -0.25 0.13 117.51 123.58 1psb h ILE 36 Ca 0.16 -0.45 0.09 0.00 1.00 0.00 0.00 64.86 65.67 1psb h ILE 36 Cb 0.53 1.09 -0.10 0.00 -0.74 0.00 0.00 36.82 37.60 1psb h ILE 36 CO -0.51 0.10 -0.22 0.78 0.00 0.00 0.00 178.15 178.30 1psb h ASN 37 N -0.54 -0.75 -0.00 1.72 2.35 -0.48 0.19 115.58 118.06 1psb h ASN 37 Ca -0.03 0.17 -0.00 0.00 -0.55 0.00 0.00 56.30 55.89 1psb h ASN 37 Cb 0.40 0.41 0.00 0.00 0.05 0.00 0.00 38.32 39.18 1psb h ASN 37 CO 0.05 -0.24 -0.01 -1.13 -1.65 0.00 0.00 177.43 174.45 1psb h ASN 38 N -0.12 0.02 1.51 5.81 -0.73 -0.82 -3.22 115.58 118.04 1psb h ASN 38 Ca 0.22 -0.64 0.00 0.00 1.87 0.00 0.00 56.30 57.75 1psb h ASN 38 Cb 0.46 -0.01 0.00 0.00 0.27 0.00 0.00 38.32 39.05 1psb h ASN 38 CO -0.54 0.65 -0.44 -0.33 -0.37 0.00 0.00 177.43 176.40 1psb h GLU 39 N -0.62 0.00 -0.38 6.67 4.39 -0.54 -3.28 114.58 120.83 1psb h GLU 39 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1psb h GLU 39 Cb 0.65 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.30 1psb h GLU 39 CO 0.00 0.00 0.00 1.28 -1.16 0.00 0.00 179.01 179.13 1psb n LEU 40 N -2.84 4.48 0.24 1.33 4.32 0.65 -4.79 117.00 120.39 1psb n LEU 40 Ca 0.02 -2.94 0.15 0.00 -0.02 0.00 0.00 56.01 53.22 1psb n LEU 40 Cb 0.53 -0.58 0.78 0.00 -1.62 0.00 0.00 43.42 42.53 1psb n LEU 40 CO 0.36 0.67 0.98 0.28 -1.22 0.00 0.00 177.39 178.46 1psb h SER 41 N 2.59 0.00 -0.01 -1.43 0.02 -1.62 0.32 113.55 113.42 1psb h SER 41 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1psb h SER 41 Cb 1.59 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.13 1psb h SER 41 CO 0.30 0.00 -0.68 1.41 -1.14 0.00 0.00 176.83 176.72 1psb n HIS 42 N -2.57 0.00 -0.01 3.45 8.25 -1.26 -4.63 115.22 118.45 1psb n HIS 42 Ca -0.02 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.43 1psb n HIS 42 Cb 0.15 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.23 1psb n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 1psb n PHE 43 N -0.90 0.00 -4.01 4.41 3.01 0.52 -5.07 117.46 115.43 1psb n PHE 43 Ca 0.05 0.00 -0.08 0.00 1.01 0.00 0.00 57.45 58.43 1psb n PHE 43 Cb 0.33 -0.14 -0.09 0.00 -0.01 0.00 0.00 39.48 39.57 1psb n PHE 43 CO 0.00 0.00 0.00 -1.17 1.01 0.00 0.00 176.76 176.60 1psb s LEU 44 N -4.10 2.09 0.86 4.37 0.20 0.81 -5.11 118.68 117.79 1psb s LEU 44 Ca -0.01 -0.88 -0.13 0.00 0.69 0.00 0.00 54.13 53.79 1psb s LEU 44 Cb 0.01 0.51 0.12 0.00 -0.43 0.00 0.00 46.19 46.39 1psb s LEU 44 CO 0.12 -0.65 1.21 -1.61 -0.29 0.00 0.00 176.35 175.13 1psb s GLU 45 N -3.90 1.55 0.79 1.98 2.02 -1.26 -4.24 118.70 115.64 1psb s GLU 45 Ca 0.07 -0.00 -0.14 0.00 0.02 0.00 0.00 54.97 54.91 1psb s GLU 45 Cb 0.07 -1.91 0.06 0.00 0.10 0.00 0.00 34.13 32.45 1psb s GLU 45 CO -0.10 -1.86 1.13 -0.85 0.02 0.00 0.00 175.26 173.60 1psb n GLU 46 N -3.47 0.25 -3.47 1.61 0.28 -1.26 -4.82 120.64 109.76 1psb n GLU 46 Ca 0.10 0.16 -0.28 0.00 -0.16 0.00 0.00 57.16 56.97 1psb n GLU 46 Cb 0.60 -2.38 -0.12 0.00 1.43 0.00 0.00 31.44 30.98 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 -2.06 0.05 -0.14 3.84 1.01 -1.26 -4.98 121.20 117.66 1psb s ILE 47 Ca 0.73 -1.45 0.19 0.00 0.00 0.00 0.00 60.65 60.12 1psb s ILE 47 Cb -0.30 -1.05 -0.27 0.00 0.01 0.00 0.00 42.46 40.85 1psb s ILE 47 CO 0.51 -0.90 0.25 2.29 0.00 0.00 0.00 174.94 177.09 1psb n LYS 48 N 4.31 0.68 -2.02 2.79 2.85 -1.26 -4.86 118.16 120.65 1psb n LYS 48 Ca 0.08 -0.04 -0.29 0.00 -1.05 0.00 0.00 58.31 57.01 1psb n LYS 48 Cb 0.39 -1.54 -0.05 0.00 -0.65 0.00 0.00 35.03 33.18 1psb n LYS 48 CO 0.00 0.00 0.00 -2.00 -0.05 0.00 0.00 177.40 175.35 1psb s GLU 49 N -2.82 2.52 0.39 -1.58 2.56 -1.26 -4.83 118.70 113.68 1psb s GLU 49 Ca -0.09 -0.04 0.19 0.00 0.00 0.00 0.00 54.97 55.03 1psb s GLU 49 Cb 0.09 -4.90 1.13 0.00 2.00 0.00 0.00 34.13 32.44 1psb s GLU 49 CO 0.85 -3.29 1.73 0.37 -0.56 0.00 0.00 175.26 174.36 1psb h GLN 50 N 12.26 0.35 -0.87 4.30 4.15 -1.99 0.26 115.11 133.56 1psb h GLN 50 Ca 0.01 -0.02 0.04 0.00 0.77 0.00 0.00 58.65 59.45 1psb h GLN 50 Cb 1.04 -0.08 -0.05 0.00 0.21 0.00 0.00 27.48 28.60 1psb h GLN 50 CO 1.20 0.23 0.56 0.93 -1.93 0.00 0.00 178.83 179.82 1psb h GLU 51 N 0.36 1.04 -0.02 1.69 4.39 -1.99 0.25 114.58 120.29 1psb h GLU 51 Ca 0.65 -0.06 -0.25 0.00 0.34 0.00 0.00 59.36 60.04 1psb h GLU 51 Cb 1.67 -0.23 0.01 0.00 -0.10 0.00 0.00 28.75 30.10 1psb h GLU 51 CO -0.37 0.69 -0.98 0.28 -1.16 0.00 0.00 179.01 177.47 1psb h VAL 52 N 1.07 1.31 -0.55 3.13 2.07 -0.92 -0.06 116.25 122.31 1psb h VAL 52 Ca 0.36 -2.26 0.03 0.00 0.82 0.00 0.00 66.70 65.65 1psb h VAL 52 Cb 0.04 2.33 -0.04 0.00 -1.52 0.00 0.00 31.29 32.11 1psb h VAL 52 CO -0.13 0.69 0.31 -0.37 0.02 0.00 0.00 177.57 178.10 1psb h VAL 53 N 0.37 1.02 -0.53 2.57 -1.51 -0.94 0.14 116.25 117.38 1psb h VAL 53 Ca -0.11 -0.21 0.03 0.00 -1.23 0.00 0.00 66.70 65.18 1psb h VAL 53 Cb 1.62 0.36 -0.04 0.00 -2.13 0.00 0.00 31.29 31.10 1psb h VAL 53 CO 0.19 0.11 0.31 -0.78 -1.23 0.00 0.00 177.57 176.17 1psb h ASP 54 N 0.62 0.49 -0.04 4.19 3.58 -0.93 -0.88 116.42 123.44 1psb h ASP 54 Ca 0.23 0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.69 1psb h ASP 54 Cb 0.06 -0.09 -0.00 0.00 1.72 0.00 0.00 39.33 41.02 1psb h ASP 54 CO -0.12 0.34 0.01 0.50 -2.88 0.00 0.00 179.24 177.10 1psb h LYS 55 N 0.61 0.04 -0.67 0.28 3.64 0.28 0.14 116.57 120.88 1psb h LYS 55 Ca 0.22 -0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.52 1psb h LYS 55 Cb 0.05 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.84 1psb h LYS 55 CO -0.11 0.02 0.11 -0.39 -2.27 0.00 0.00 179.45 176.81 1psb h VAL 56 N 0.04 1.26 0.03 2.00 -1.51 -0.60 0.11 116.25 117.58 1psb h VAL 56 Ca 0.02 -1.04 0.00 0.00 -1.23 0.00 0.00 66.70 64.45 1psb h VAL 56 Cb 0.01 0.64 -0.01 0.00 -2.13 0.00 0.00 31.29 29.80 1psb h VAL 56 CO -0.01 0.39 -0.04 0.00 -1.23 0.00 0.00 177.57 176.67 1psb h MET 57 N 1.03 -0.08 -0.75 5.19 -0.00 -0.94 -2.61 114.93 116.77 1psb h MET 57 Ca 0.20 0.01 0.12 0.00 -0.00 0.00 0.00 59.70 60.03 1psb h MET 57 Cb 0.44 0.02 -0.09 0.00 -0.00 0.00 0.00 31.60 31.98 1psb h MET 57 CO 0.01 -0.06 0.33 1.49 -0.00 0.00 0.00 176.91 178.69 1psb h GLU 58 N -0.09 0.50 -0.59 -0.10 4.81 -0.30 0.18 114.58 118.99 1psb h GLU 58 Ca 0.01 -0.03 0.12 0.00 -0.13 0.00 0.00 59.36 59.33 1psb h GLU 58 Cb 0.09 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.33 1psb h GLU 58 CO -0.03 0.33 0.40 1.15 -0.73 0.00 0.00 179.01 180.13 1psb h THR 59 N 0.51 0.83 -0.16 0.32 2.02 -0.42 -0.05 112.91 115.97 1psb h THR 59 Ca 0.39 -0.09 0.00 0.00 0.77 0.00 0.00 66.41 67.48 1psb h THR 59 Cb 0.54 0.53 0.00 0.00 -1.74 0.00 0.00 68.15 67.48 1psb h THR 59 CO -0.35 0.05 0.00 0.18 0.37 0.00 0.00 175.52 175.77 1psb n LEU 60 N -4.45 2.92 -3.66 2.58 7.99 0.37 -4.88 117.00 117.87 1psb n LEU 60 Ca 0.10 -1.21 -0.42 0.00 -0.01 0.00 0.00 56.01 54.47 1psb n LEU 60 Cb 0.46 -0.09 -0.02 0.00 -0.11 0.00 0.00 43.42 43.66 1psb n LEU 60 CO 0.35 0.56 2.53 -0.67 -1.51 0.00 0.00 177.39 178.65 1psb n ASP 61 N 1.20 3.70 -0.30 -1.43 2.03 0.22 -4.67 116.55 117.30 1psb n ASP 61 Ca 0.14 -2.76 0.22 0.00 0.52 0.00 0.00 54.79 52.91 1psb n ASP 61 Cb 0.53 -1.47 0.52 0.00 -0.72 0.00 0.00 41.12 39.98 1psb n ASP 61 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 1psb h SER 62 N 6.56 0.42 0.89 1.67 4.64 -1.88 -0.50 113.55 125.34 1psb h SER 62 Ca 0.54 0.06 0.00 0.00 -0.47 0.00 0.00 61.79 61.92 1psb h SER 62 Cb 0.62 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.70 1psb h SER 62 CO 1.90 0.11 0.00 0.44 -0.87 0.00 0.00 176.83 178.41 1psb h ASP 63 N 0.39 0.00 -3.49 4.97 3.32 -1.87 -3.46 116.42 116.27 1psb h ASP 63 Ca 0.55 0.00 -0.28 0.00 0.02 0.00 0.00 57.03 57.32 1psb h ASP 63 Cb 1.42 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.95 1psb h ASP 63 CO -0.24 0.00 -0.35 0.61 -1.72 0.00 0.00 179.24 177.54 1psb n GLY 64 N 0.22 -0.36 0.14 2.75 0.00 -0.20 -4.82 105.19 102.92 1psb n GLY 64 Ca 0.03 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.06 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 -1.75 1.83 0.00 1.61 2.03 -1.26 -5.01 116.55 114.00 1psb n ASP 65 Ca -0.16 -1.65 0.00 0.00 0.52 0.00 0.00 54.79 53.50 1psb n ASP 65 Cb 0.61 -0.03 0.00 0.00 -0.72 0.00 0.00 41.12 40.98 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 -0.09 1.51 3.67 0.27 0.00 -1.26 -4.90 105.19 104.39 1psb n GLY 66 Ca 0.02 -0.01 -0.48 0.00 0.00 0.00 0.00 46.02 45.56 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 2.12 -3.54 1.61 1.02 -1.26 -4.71 120.64 115.88 1psb n GLU 67 Ca 0.00 0.77 -0.37 0.00 -0.02 0.00 0.00 57.16 57.55 1psb n GLU 67 Cb 0.00 -2.57 -0.07 0.00 -0.02 0.00 0.00 31.44 28.78 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 0.35 4.61 0.29 0.00 2.15 -1.26 -0.24 116.67 122.56 1psb s ASP 69 Ca 0.17 1.25 0.03 0.00 0.43 0.00 0.00 52.55 54.43 1psb s ASP 69 Cb -0.13 -1.98 0.73 0.00 -0.30 0.00 0.00 42.92 41.23 1psb s ASP 69 CO 0.05 -1.89 1.67 0.15 -0.17 0.00 0.00 175.17 174.98 1psb h PHE 70 N -1.03 0.50 -0.88 -5.34 3.04 -1.55 0.20 116.94 111.88 1psb h PHE 70 Ca -0.47 0.04 0.12 0.00 3.98 0.00 0.00 57.97 61.64 1psb h PHE 70 Cb 1.27 -0.08 -0.08 0.00 2.56 0.00 0.00 35.95 39.62 1psb h PHE 70 CO 0.46 -0.14 0.50 0.37 -2.02 0.00 0.00 178.31 177.49 1psb h GLN 71 N 0.29 0.77 0.10 1.11 5.75 -1.92 0.16 115.11 121.38 1psb h GLN 71 Ca 0.56 -0.05 -0.28 0.00 -0.15 0.00 0.00 58.65 58.73 1psb h GLN 71 Cb 1.10 -0.17 0.02 0.00 1.07 0.00 0.00 27.48 29.50 1psb h GLN 71 CO -0.59 0.51 -1.19 0.93 -2.65 0.00 0.00 178.83 175.84 1psb h GLU 72 N 0.79 0.47 -0.18 1.69 4.39 -1.00 0.97 114.58 121.72 1psb h GLU 72 Ca 0.44 -0.64 0.05 0.00 0.34 0.00 0.00 59.36 59.55 1psb h GLU 72 Cb 0.49 0.22 -0.05 0.00 -0.10 0.00 0.00 28.75 29.30 1psb h GLU 72 CO -0.29 1.27 -0.14 0.35 -1.16 0.00 0.00 179.01 179.05 1psb h PHE 73 N 0.20 -0.35 -0.79 4.33 3.57 -0.58 0.88 116.94 124.20 1psb h PHE 73 Ca -0.15 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.43 1psb h PHE 73 Cb 1.86 0.18 -0.06 0.00 2.79 0.00 0.00 35.95 40.73 1psb h PHE 73 CO 0.09 -0.21 0.48 1.98 -2.23 0.00 0.00 178.31 178.42 1psb h MET 74 N -0.14 0.84 -0.55 1.11 4.05 -0.54 0.12 114.93 119.82 1psb h MET 74 Ca 0.11 -0.05 0.03 0.00 -0.28 0.00 0.00 59.70 59.51 1psb h MET 74 Cb 0.31 -0.19 -0.04 0.00 -0.80 0.00 0.00 31.60 30.88 1psb h MET 74 CO -0.27 0.56 0.33 0.00 0.23 0.00 0.00 176.91 177.76 1psb h ALA 75 N 1.38 0.71 -0.14 0.39 0.00 -0.19 0.20 119.26 121.61 1psb h ALA 75 Ca 0.35 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.24 1psb h ALA 75 Cb 0.18 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1psb h ALA 75 CO -0.18 0.04 0.06 0.35 0.00 0.00 0.00 179.25 179.53 1psb h PHE 76 N 0.65 0.20 -0.60 0.00 3.57 0.17 -1.76 116.94 119.17 1psb h PHE 76 Ca 0.22 -0.01 0.12 0.00 3.53 0.00 0.00 57.97 61.83 1psb h PHE 76 Cb 0.03 -0.06 -0.10 0.00 2.79 0.00 0.00 35.95 38.61 1psb h PHE 76 CO -0.06 0.24 0.05 0.28 -2.23 0.00 0.00 178.31 176.59 1psb h VAL 77 N 0.09 0.55 0.08 1.41 2.07 -0.52 -1.72 116.25 118.21 1psb h VAL 77 Ca 0.05 -0.06 0.01 0.00 0.82 0.00 0.00 66.70 67.52 1psb h VAL 77 Cb 0.12 0.38 -0.02 0.00 -1.52 0.00 0.00 31.29 30.25 1psb h VAL 77 CO -0.01 0.03 -0.14 0.00 0.02 0.00 0.00 177.57 177.47 1psb h ALA 78 N 1.52 -0.23 -0.39 1.67 0.00 0.03 0.15 119.26 122.01 1psb h ALA 78 Ca 0.31 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.23 1psb h ALA 78 Cb 0.50 0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.47 1psb h ALA 78 CO -0.47 -0.66 0.20 0.00 0.00 0.00 0.00 179.25 178.32 1psb h MET 79 N -0.28 0.39 0.24 0.00 -0.00 -0.90 0.83 114.93 115.22 1psb h MET 79 Ca 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.70 59.69 1psb h MET 79 Cb 0.29 -0.09 -0.01 0.00 -0.00 0.00 0.00 31.60 31.80 1psb h MET 79 CO -0.08 0.26 -0.16 0.82 -0.00 0.00 0.00 176.91 177.75 1psb h ILE 80 N 0.40 0.66 -0.56 -0.10 1.08 -0.97 0.46 117.51 118.47 1psb h ILE 80 Ca 0.17 0.00 0.04 0.00 -0.39 0.00 0.00 64.86 64.68 1psb h ILE 80 Cb 0.07 0.66 -0.04 0.00 -3.07 0.00 0.00 36.82 34.44 1psb h ILE 80 CO -0.12 0.00 0.31 0.74 -0.69 0.00 0.00 178.15 178.40 1psb h THR 81 N -0.40 1.01 0.07 -0.27 2.02 -0.53 -1.89 112.91 112.92 1psb h THR 81 Ca -0.02 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 66.95 1psb h THR 81 Cb 0.34 0.34 -0.01 0.00 -1.74 0.00 0.00 68.15 67.08 1psb h THR 81 CO 0.01 0.11 -0.08 0.74 0.37 0.00 0.00 175.52 176.68 1psb h THR 82 N 0.61 0.82 -0.67 3.16 2.02 -0.51 0.15 112.91 118.49 1psb h THR 82 Ca 0.24 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.52 1psb h THR 82 Cb 0.09 0.82 -0.08 0.00 -1.74 0.00 0.00 68.15 67.25 1psb h THR 82 CO -0.13 0.00 0.28 0.00 0.37 0.00 0.00 175.52 176.04 1psb h ALA 83 N 0.75 0.90 0.45 6.16 0.00 -0.43 -0.40 119.26 126.69 1psb h ALA 83 Ca 0.01 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1psb h ALA 83 Cb 0.17 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1psb h ALA 83 CO -0.02 -0.15 -0.22 0.00 0.00 0.00 0.00 179.25 178.86 1psb h HIS 85 N -0.92 -1.16 -0.98 0.00 6.17 0.02 0.11 115.15 118.40 1psb h HIS 85 Ca -0.06 0.11 0.32 0.00 0.71 0.00 0.00 60.37 61.44 1psb h HIS 85 Cb 0.58 0.65 -0.18 0.00 2.52 0.00 0.00 27.41 30.97 1psb h HIS 85 CO 0.01 -0.40 0.24 0.93 0.71 0.00 0.00 177.93 179.42 1psb h GLU 86 N -0.02 0.03 -0.23 5.26 5.08 -1.20 -0.86 114.58 122.65 1psb h GLU 86 Ca 0.32 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.68 1psb h GLU 86 Cb 0.58 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.82 1psb h GLU 86 CO -0.96 0.02 0.00 1.19 -1.00 0.00 0.00 179.01 178.26 1psb n PHE 87 N -5.37 0.35 -0.09 4.33 3.01 0.23 -4.32 117.46 115.59 1psb n PHE 87 Ca 0.28 -0.54 -0.03 0.00 1.01 0.00 0.00 57.45 58.17 1psb n PHE 87 Cb 0.94 -0.06 0.19 0.00 -0.01 0.00 0.00 39.48 40.54 1psb n PHE 87 CO 0.00 0.00 0.00 0.35 1.01 0.00 0.00 176.76 178.12 1psb h PHE 88 N 1.36 0.79 -0.10 1.38 3.57 0.41 -2.91 116.94 121.44 1psb h PHE 88 Ca 0.00 -0.10 -0.68 0.00 3.53 0.00 0.00 57.97 60.72 1psb h PHE 88 Cb 0.72 -0.22 -0.02 0.00 2.79 0.00 0.00 35.95 39.22 1psb h PHE 88 CO 0.18 0.73 2.75 0.39 -2.23 0.00 0.00 178.31 180.12 1psb n GLU 89 N -4.23 2.48 -1.96 1.11 -0.58 -1.25 -4.88 120.64 111.32 1psb n GLU 89 Ca 0.03 -2.46 -0.25 0.00 -0.42 0.00 0.00 57.16 54.06 1psb n GLU 89 Cb 0.28 -3.23 -0.07 0.00 -0.57 0.00 0.00 31.44 27.85 1psb n GLU 89 CO 0.00 0.00 0.00 -1.58 -0.48 0.00 0.00 177.13 175.07 1psb s HIS 90 N 4.09 1.78 0.00 -0.32 2.46 -1.10 -5.08 115.29 117.12 1psb s HIS 90 Ca 0.51 0.89 0.00 0.00 0.47 0.00 0.00 55.06 56.93 1psb s HIS 90 Cb 0.13 -3.85 0.00 0.00 -0.13 0.00 0.00 32.58 28.73 1psb s HIS 90 CO -0.01 -1.09 0.00 -1.91 -2.47 0.00 0.00 174.74 169.26