#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 -0.10 -0.49 4.33 3.07 -2.05 0.96 114.58 120.30 1psb h GLU 2 Ca 0.00 0.01 -0.05 0.00 -0.50 0.00 0.00 59.36 58.81 1psb h GLU 2 Cb 0.00 0.02 -0.02 0.00 -0.84 0.00 0.00 28.75 27.91 1psb h GLU 2 CO 0.00 -0.06 0.08 -0.07 -1.40 0.00 0.00 179.01 177.56 1psb h LEU 3 N -0.10 0.72 -0.74 1.33 3.38 -2.05 -0.49 115.31 117.36 1psb h LEU 3 Ca 0.20 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1psb h LEU 3 Cb 0.41 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1psb h LEU 3 CO -0.47 0.74 0.40 -0.08 0.09 0.00 0.00 178.44 179.11 1psb h GLU 4 N 0.73 1.03 -0.05 1.13 4.22 -1.35 0.12 114.58 120.42 1psb h GLU 4 Ca 0.16 -0.12 -0.00 0.00 0.08 0.00 0.00 59.36 59.47 1psb h GLU 4 Cb 0.33 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 29.38 1psb h GLU 4 CO 0.00 0.77 0.02 0.87 -2.18 0.00 0.00 179.01 178.50 1psb h LYS 5 N 1.02 0.07 -0.43 1.92 1.79 -0.27 0.05 116.57 120.72 1psb h LYS 5 Ca 0.26 -0.01 0.09 0.00 -2.18 0.00 0.00 60.65 58.81 1psb h LYS 5 Cb 0.04 -0.01 -0.08 0.00 -1.58 0.00 0.00 32.23 30.60 1psb h LYS 5 CO -0.04 0.19 -0.13 0.00 -1.08 0.00 0.00 179.45 178.38 1psb h ALA 6 N 0.88 0.24 0.33 3.86 0.00 -0.84 0.57 119.26 124.30 1psb h ALA 6 Ca 0.02 0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 1psb h ALA 6 Cb 0.14 0.37 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1psb h ALA 6 CO -0.00 -0.48 -0.32 0.28 0.00 0.00 0.00 179.25 178.73 1psb h VAL 7 N -0.04 0.33 -0.17 0.00 2.07 -0.45 0.02 116.25 118.02 1psb h VAL 7 Ca 0.21 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.64 1psb h VAL 7 Cb 0.35 0.33 -0.01 0.00 -1.52 0.00 0.00 31.29 30.44 1psb h VAL 7 CO -0.46 0.00 -0.27 -0.37 0.02 0.00 0.00 177.57 176.49 1psb h VAL 8 N -0.68 1.26 -0.13 2.57 -1.51 -0.71 -0.86 116.25 116.18 1psb h VAL 8 Ca -0.02 -1.21 0.03 0.00 -1.23 0.00 0.00 66.70 64.26 1psb h VAL 8 Cb 0.62 1.42 -0.03 0.00 -2.13 0.00 0.00 31.29 31.17 1psb h VAL 8 CO -0.06 0.37 -0.04 0.00 -1.23 0.00 0.00 177.57 176.62 1psb h ALA 9 N 1.44 0.08 -0.06 5.19 0.00 -0.64 0.11 119.26 125.37 1psb h ALA 9 Ca 0.04 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.04 1psb h ALA 9 Cb 0.63 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 1psb h ALA 9 CO 0.05 -0.49 -0.18 -0.07 0.00 0.00 0.00 179.25 178.55 1psb h LEU 10 N -0.01 -0.55 0.16 0.00 4.07 -0.27 -0.10 115.31 118.60 1psb h LEU 10 Ca 0.06 0.09 0.00 0.00 0.08 0.00 0.00 57.88 58.11 1psb h LEU 10 Cb 0.11 0.24 -0.01 0.00 1.08 0.00 0.00 40.66 42.08 1psb h LEU 10 CO -0.14 -0.24 -0.14 0.40 -1.08 0.00 0.00 178.44 177.24 1psb h ILE 11 N -0.27 0.68 0.17 1.22 2.04 -0.95 -0.93 117.51 119.48 1psb h ILE 11 Ca 0.07 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.93 1psb h ILE 11 Cb 0.37 0.68 0.00 0.00 -0.74 0.00 0.00 36.82 37.14 1psb h ILE 11 CO -0.21 0.00 -0.08 -0.78 0.00 0.00 0.00 178.15 177.07 1psb h ASP 12 N -0.32 -0.20 0.28 1.72 3.58 -0.56 0.90 116.42 121.82 1psb h ASP 12 Ca 0.00 -0.08 -0.01 0.00 0.42 0.00 0.00 57.03 57.36 1psb h ASP 12 Cb 0.30 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.39 1psb h ASP 12 CO -0.03 -0.04 -0.18 0.58 -2.88 0.00 0.00 179.24 176.68 1psb h VAL 13 N -0.34 0.61 -0.06 2.25 2.07 -0.99 0.44 116.25 120.23 1psb h VAL 13 Ca -0.02 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.53 1psb h VAL 13 Cb 0.26 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.61 1psb h VAL 13 CO 0.04 0.00 -0.13 0.15 0.02 0.00 0.00 177.57 177.65 1psb h PHE 14 N -0.45 -0.33 -0.50 1.57 3.57 -1.09 -1.48 116.94 118.23 1psb h PHE 14 Ca -0.02 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.45 1psb h PHE 14 Cb 0.38 0.15 -0.02 0.00 2.79 0.00 0.00 35.95 39.26 1psb h PHE 14 CO -0.10 -0.19 0.15 1.25 -2.23 0.00 0.00 178.31 177.19 1psb h HIS 15 N -0.19 0.81 -0.28 0.41 2.76 -0.60 0.96 115.15 119.02 1psb h HIS 15 Ca 0.07 -0.08 0.06 0.00 -2.20 0.00 0.00 60.37 58.22 1psb h HIS 15 Cb 0.28 -0.23 -0.07 0.00 1.55 0.00 0.00 27.41 28.94 1psb h HIS 15 CO -0.22 0.70 -0.15 1.96 -1.30 0.00 0.00 177.93 178.92 1psb h GLN 16 N 0.67 -0.12 -0.08 5.26 1.08 -0.74 0.30 115.11 121.48 1psb h GLN 16 Ca 0.16 0.01 -0.02 0.00 -1.45 0.00 0.00 58.65 57.35 1psb h GLN 16 Cb 0.28 0.03 -0.00 0.00 -0.05 0.00 0.00 27.48 27.73 1psb h GLN 16 CO -0.00 -0.08 -0.01 1.88 -0.95 0.00 0.00 178.83 179.66 1psb h TYR 17 N -0.12 0.16 -0.75 2.96 -1.99 -0.75 -2.28 116.97 114.20 1psb h TYR 17 Ca 0.15 -0.03 0.16 0.00 2.00 0.00 0.00 58.73 61.01 1psb h TYR 17 Cb 0.35 -0.04 -0.11 0.00 2.00 0.00 0.00 36.73 38.93 1psb h TYR 17 CO -0.34 0.45 0.22 0.77 -0.00 0.00 0.00 178.16 179.26 1psb h SER 18 N -0.17 0.09 -0.20 3.88 0.02 -0.70 -2.05 113.55 114.41 1psb h SER 18 Ca 0.02 0.14 0.00 0.00 -0.84 0.00 0.00 61.79 61.11 1psb h SER 18 Cb 0.40 0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.10 1psb h SER 18 CO 0.01 -0.01 0.13 1.23 -1.14 0.00 0.00 176.83 177.05 1psb h GLY 19 N 0.31 0.29 0.97 -3.77 0.00 0.16 -1.35 103.07 99.69 1psb h GLY 19 Ca 0.43 -0.11 -0.01 0.00 0.00 0.00 0.00 47.33 47.64 1psb h GLY 19 CO -0.49 0.11 0.22 3.21 0.00 0.00 0.00 176.54 179.59 1psb h ARG 20 N 0.28 0.57 -0.90 4.80 3.08 -1.05 -3.41 114.38 117.74 1psb h ARG 20 Ca 0.08 -0.07 0.08 0.00 0.07 0.00 0.00 59.98 60.14 1psb h ARG 20 Cb -0.02 -0.11 -0.21 0.00 0.08 0.00 0.00 29.97 29.71 1psb h ARG 20 CO -0.02 0.46 -0.29 -1.83 -1.07 0.00 0.00 179.97 177.22 1psb s GLU 21 N -5.86 0.51 0.00 0.04 -1.05 -0.93 -5.16 118.70 106.25 1psb s GLU 21 Ca -0.13 0.65 0.00 0.00 -0.15 0.00 0.00 54.97 55.34 1psb s GLU 21 Cb 0.10 0.33 0.00 0.00 -0.44 0.00 0.00 34.13 34.13 1psb s GLU 21 CO 0.74 -0.80 0.00 0.41 0.95 0.00 0.00 175.26 176.56 1psb n GLY 22 N 5.40 2.70 2.37 -3.83 0.00 -0.55 -3.70 105.19 107.58 1psb n GLY 22 Ca 0.03 -0.90 -0.38 0.00 0.00 0.00 0.00 46.02 44.77 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 8.08 0.00 1.61 2.03 -1.23 -4.61 116.55 122.44 1psb n ASP 23 Ca 0.00 -2.56 0.00 0.00 0.52 0.00 0.00 54.79 52.75 1psb n ASP 23 Cb 0.00 -1.52 0.00 0.00 -0.72 0.00 0.00 41.12 38.88 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 3.81 0.00 -0.47 -0.67 5.02 -1.26 -3.59 118.16 121.00 1psb n LYS 24 Ca 0.74 0.00 0.08 0.00 -2.02 0.00 0.00 58.31 57.10 1psb n LYS 24 Cb 0.23 0.00 0.28 0.00 -0.02 0.00 0.00 35.03 35.52 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 0.00 1.15 -3.88 2.13 8.25 -1.26 -4.49 115.22 117.12 1psb n HIS 25 Ca 0.00 -0.46 -0.11 0.00 -0.26 0.00 0.00 57.72 56.88 1psb n HIS 25 Cb 0.00 -0.18 -0.12 0.00 1.12 0.00 0.00 29.99 30.81 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 -1.72 0.25 -0.20 -0.41 1.02 -1.24 -0.20 119.74 117.23 1psb s LYS 26 Ca 0.40 -0.19 -0.06 0.00 0.02 0.00 0.00 55.97 56.15 1psb s LYS 26 Cb 0.26 0.10 -0.03 0.00 -0.52 0.00 0.00 37.83 37.64 1psb s LYS 26 CO 0.20 -0.05 0.01 -0.51 -0.92 0.00 0.00 175.35 174.09 1psb s LEU 27 N -0.69 3.35 1.13 3.17 1.43 0.06 -3.51 118.68 123.63 1psb s LEU 27 Ca -0.08 -0.16 -0.15 0.00 -1.03 0.00 0.00 54.13 52.71 1psb s LEU 27 Cb -0.05 -1.85 0.25 0.00 0.03 0.00 0.00 46.19 44.57 1psb s LEU 27 CO 0.00 0.07 1.07 -0.54 0.23 0.00 0.00 176.35 177.18 1psb s LYS 28 N 0.96 -0.66 0.28 1.70 -0.14 -1.24 -0.56 119.74 120.09 1psb s LYS 28 Ca 0.02 0.35 -0.01 0.00 -1.36 0.00 0.00 55.97 54.97 1psb s LYS 28 Cb -0.14 -1.63 0.47 0.00 -1.68 0.00 0.00 37.83 34.85 1psb s LYS 28 CO 0.02 -3.43 1.90 1.57 -0.76 0.00 0.00 175.35 174.65 1psb h LYS 29 N -2.39 1.07 0.23 1.68 2.10 -1.93 0.18 116.57 117.52 1psb h LYS 29 Ca -0.53 -0.06 -0.01 0.00 -2.00 0.00 0.00 60.65 58.05 1psb h LYS 29 Cb 1.32 -0.24 0.00 0.00 -0.90 0.00 0.00 32.23 32.41 1psb h LYS 29 CO 0.47 0.71 -0.11 0.66 -2.00 0.00 0.00 179.45 179.18 1psb h SER 30 N 1.11 -0.26 -0.43 7.07 4.64 -1.94 0.44 113.55 124.17 1psb h SER 30 Ca 0.41 -0.03 -0.10 0.00 -0.47 0.00 0.00 61.79 61.60 1psb h SER 30 Cb 0.18 0.07 -0.01 0.00 -0.31 0.00 0.00 62.40 62.32 1psb h SER 30 CO -0.16 -0.15 -0.12 -0.33 -0.87 0.00 0.00 176.83 175.21 1psb h GLU 31 N -0.36 0.84 -0.16 4.77 4.39 -1.70 -1.12 114.58 121.23 1psb h GLU 31 Ca -0.03 -0.33 0.01 0.00 0.34 0.00 0.00 59.36 59.35 1psb h GLU 31 Cb 0.28 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.87 1psb h GLU 31 CO 0.05 0.96 0.09 1.25 -1.16 0.00 0.00 179.01 180.20 1psb h LEU 32 N 0.66 0.15 0.22 1.33 7.12 -0.64 0.18 115.31 124.33 1psb h LEU 32 Ca 0.11 0.00 0.01 0.00 0.13 0.00 0.00 57.88 58.13 1psb h LEU 32 Cb 0.66 -0.03 -0.04 0.00 -0.53 0.00 0.00 40.66 40.72 1psb h LEU 32 CO 0.05 0.11 -0.41 0.50 -0.13 0.00 0.00 178.44 178.56 1psb h LYS 33 N 0.19 -0.69 -0.32 1.25 3.64 -0.66 0.35 116.57 120.33 1psb h LYS 33 Ca 0.06 0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.48 1psb h LYS 33 Cb -0.00 0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 31.96 1psb h LYS 33 CO -0.03 -0.46 0.16 1.49 -2.27 0.00 0.00 179.45 178.34 1psb h GLU 34 N -0.71 0.46 -0.35 1.90 4.57 -1.04 -1.18 114.58 118.22 1psb h GLU 34 Ca 0.00 -0.06 0.07 0.00 -1.18 0.00 0.00 59.36 58.19 1psb h GLU 34 Cb 0.70 -0.08 -0.09 0.00 -0.16 0.00 0.00 28.75 29.12 1psb h GLU 34 CO -0.18 0.42 -0.32 1.25 -1.18 0.00 0.00 179.01 179.00 1psb h LEU 35 N 0.38 -1.04 0.18 1.64 7.12 -0.36 0.23 115.31 123.46 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 0.11 0.48 0.00 0.00 -0.53 0.00 0.00 40.66 40.72 1psb h LEU 35 CO -0.01 -0.32 -0.09 0.40 -0.13 0.00 0.00 178.44 178.29 1psb h ILE 36 N -0.27 0.90 -0.45 4.05 1.08 -0.56 0.96 117.51 123.22 1psb h ILE 36 Ca 0.16 -0.37 0.08 0.00 -0.39 0.00 0.00 64.86 64.34 1psb h ILE 36 Cb 0.53 1.13 -0.07 0.00 -3.07 0.00 0.00 36.82 35.34 1psb h ILE 36 CO -0.50 0.09 0.03 0.78 -0.69 0.00 0.00 178.15 177.86 1psb h ASN 37 N -0.42 -0.12 0.29 1.72 2.35 -0.93 0.20 115.58 118.67 1psb h ASN 37 Ca -0.02 0.10 -0.01 0.00 -0.55 0.00 0.00 56.30 55.81 1psb h ASN 37 Cb 0.33 0.16 0.00 0.00 0.05 0.00 0.00 38.32 38.86 1psb h ASN 37 CO 0.04 -0.03 -0.14 -1.13 -1.65 0.00 0.00 177.43 174.52 1psb h ASN 38 N 0.15 -0.33 0.13 5.81 -0.73 -0.43 -3.06 115.58 117.11 1psb h ASN 38 Ca 0.22 -0.20 -0.24 0.00 1.87 0.00 0.00 56.30 57.95 1psb h ASN 38 Cb 0.31 0.09 0.01 0.00 0.27 0.00 0.00 38.32 38.99 1psb h ASN 38 CO -0.34 0.08 -1.19 -0.33 -0.37 0.00 0.00 177.43 175.29 1psb h GLU 39 N -0.82 0.27 -1.54 6.67 4.39 -0.72 -3.23 114.58 119.61 1psb h GLU 39 Ca -0.04 -0.47 -0.30 0.00 0.34 0.00 0.00 59.36 58.90 1psb h GLU 39 Cb 0.51 0.17 -0.13 0.00 -0.10 0.00 0.00 28.75 29.21 1psb h GLU 39 CO 0.07 1.22 0.38 1.28 -1.16 0.00 0.00 179.01 180.80 1psb n LEU 40 N -4.00 6.32 0.21 1.33 4.32 0.69 -4.52 117.00 121.35 1psb n LEU 40 Ca -0.21 -3.20 0.06 0.00 -0.02 0.00 0.00 56.01 52.64 1psb n LEU 40 Cb 0.88 -1.05 0.53 0.00 -1.62 0.00 0.00 43.42 42.16 1psb n LEU 40 CO 0.44 1.19 0.97 0.77 -1.22 0.00 0.00 177.39 179.54 1psb h SER 41 N 1.40 0.05 0.00 -1.43 4.64 -1.55 0.24 113.55 116.90 1psb h SER 41 Ca 0.27 -0.01 -0.36 0.00 -0.47 0.00 0.00 61.79 61.22 1psb h SER 41 Cb 0.95 -0.01 -0.06 0.00 -0.31 0.00 0.00 62.40 62.97 1psb h SER 41 CO 0.70 0.16 -2.33 1.41 -0.87 0.00 0.00 176.83 175.89 1psb n HIS 42 N -4.39 0.00 -0.07 4.77 8.25 -1.26 -4.63 115.22 117.89 1psb n HIS 42 Ca -0.02 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.34 1psb n HIS 42 Cb 0.19 -0.89 -0.03 0.00 1.12 0.00 0.00 29.99 30.37 1psb n HIS 42 CO 0.00 0.00 0.00 0.74 0.64 0.00 0.00 176.34 177.72 1psb h PHE 43 N -0.14 0.34 -2.17 4.41 -1.00 -1.85 -3.46 116.94 113.07 1psb h PHE 43 Ca -0.54 -0.02 -0.57 0.00 2.81 0.00 0.00 57.97 59.66 1psb h PHE 43 Cb 1.76 -0.11 -0.13 0.00 3.61 0.00 0.00 35.95 41.08 1psb h PHE 43 CO 0.01 0.33 -0.64 -1.17 -1.61 0.00 0.00 178.31 175.23 1psb s LEU 44 N -9.92 2.63 0.80 1.54 2.96 0.07 -5.11 118.68 111.64 1psb s LEU 44 Ca -0.13 -1.28 -0.11 0.00 -0.22 0.00 0.00 54.13 52.38 1psb s LEU 44 Cb 0.08 -0.77 0.07 0.00 0.50 0.00 0.00 46.19 46.07 1psb s LEU 44 CO 0.71 -0.39 1.09 -1.61 -1.32 0.00 0.00 176.35 174.83 1psb s GLU 45 N -3.72 2.03 0.16 1.98 0.41 -1.26 -4.58 118.70 113.72 1psb s GLU 45 Ca 0.33 0.95 -0.31 0.00 -0.41 0.00 0.00 54.97 55.53 1psb s GLU 45 Cb 0.06 -1.89 -0.09 0.00 -1.78 0.00 0.00 34.13 30.43 1psb s GLU 45 CO 0.16 -1.74 1.48 -2.00 -0.49 0.00 0.00 175.26 172.67 1psb s GLU 46 N -4.97 4.27 -0.56 1.61 2.12 -1.26 -4.86 118.70 115.05 1psb s GLU 46 Ca 0.61 2.24 -0.01 0.00 0.36 0.00 0.00 54.97 58.17 1psb s GLU 46 Cb -0.16 -3.18 0.14 0.00 0.26 0.00 0.00 34.13 31.19 1psb s GLU 46 CO 0.56 -0.51 0.35 0.42 -0.54 0.00 0.00 175.26 175.54 1psb s ILE 47 N 0.92 3.37 -0.15 -3.70 1.01 -1.26 -4.93 121.20 116.47 1psb s ILE 47 Ca 0.66 -2.85 -0.13 0.00 0.00 0.00 0.00 60.65 58.33 1psb s ILE 47 Cb -0.41 -3.25 -0.10 0.00 0.01 0.00 0.00 42.46 38.72 1psb s ILE 47 CO 0.33 -0.82 0.12 0.50 0.00 0.00 0.00 174.94 175.07 1psb h LYS 48 N 7.13 0.00 -5.67 2.79 3.64 -1.97 -3.47 116.57 119.02 1psb h LYS 48 Ca -0.05 0.00 -0.50 0.00 -1.27 0.00 0.00 60.65 58.83 1psb h LYS 48 Cb 0.96 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.78 1psb h LYS 48 CO 0.70 0.40 1.61 -1.91 -2.27 0.00 0.00 179.45 177.97 1psb n GLU 49 N -4.62 1.17 -0.25 1.90 2.13 -1.26 -4.85 120.64 114.86 1psb n GLU 49 Ca -0.11 0.12 0.20 0.00 0.66 0.00 0.00 57.16 58.03 1psb n GLU 49 Cb 0.33 -3.22 0.52 0.00 0.27 0.00 0.00 31.44 29.34 1psb n GLU 49 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1psb h GLN 50 N 17.77 0.38 -0.82 5.31 7.50 -1.99 0.24 115.11 143.50 1psb h GLN 50 Ca -0.27 -0.02 0.05 0.00 0.50 0.00 0.00 58.65 58.91 1psb h GLN 50 Cb 1.27 -0.09 -0.06 0.00 0.05 0.00 0.00 27.48 28.66 1psb h GLN 50 CO 1.12 0.25 0.51 0.93 -1.50 0.00 0.00 178.83 180.15 1psb h GLU 51 N 0.39 0.93 -0.07 1.46 3.07 -1.99 0.80 114.58 119.17 1psb h GLU 51 Ca 0.48 -0.06 -0.10 0.00 -0.50 0.00 0.00 59.36 59.19 1psb h GLU 51 Cb 1.23 -0.21 0.00 0.00 -0.84 0.00 0.00 28.75 28.94 1psb h GLU 51 CO -0.18 0.61 -0.35 0.28 -1.40 0.00 0.00 179.01 177.97 1psb h VAL 52 N 0.95 1.42 -0.51 3.13 2.07 -0.94 0.07 116.25 122.45 1psb h VAL 52 Ca 0.35 -1.76 0.06 0.00 0.82 0.00 0.00 66.70 66.17 1psb h VAL 52 Cb 0.12 2.34 -0.05 0.00 -1.52 0.00 0.00 31.29 32.18 1psb h VAL 52 CO -0.15 0.51 0.22 -0.37 0.02 0.00 0.00 177.57 177.79 1psb h VAL 53 N -0.14 0.88 -0.31 2.57 -1.51 -1.00 0.95 116.25 117.70 1psb h VAL 53 Ca -0.02 -0.14 0.05 0.00 -1.23 0.00 0.00 66.70 65.35 1psb h VAL 53 Cb 1.00 0.42 -0.04 0.00 -2.13 0.00 0.00 31.29 30.54 1psb h VAL 53 CO 0.07 0.08 0.04 -0.78 -1.23 0.00 0.00 177.57 175.75 1psb h ASP 54 N 0.42 -0.03 -0.01 4.19 3.58 -0.86 -1.76 116.42 121.96 1psb h ASP 54 Ca 0.24 0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.74 1psb h ASP 54 Cb 0.21 0.08 -0.00 0.00 1.72 0.00 0.00 39.33 41.35 1psb h ASP 54 CO -0.21 0.02 0.01 0.50 -2.88 0.00 0.00 179.24 176.68 1psb h LYS 55 N 0.14 0.01 -0.56 0.28 3.64 0.45 0.14 116.57 120.68 1psb h LYS 55 Ca 0.14 -0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 59.42 1psb h LYS 55 Cb 0.17 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.97 1psb h LYS 55 CO -0.21 0.02 -0.04 -0.39 -2.27 0.00 0.00 179.45 176.56 1psb h VAL 56 N 0.00 1.27 -0.20 2.00 -1.51 -0.74 0.15 116.25 117.22 1psb h VAL 56 Ca 0.00 -1.18 -0.07 0.00 -1.23 0.00 0.00 66.70 64.23 1psb h VAL 56 Cb 0.01 0.91 -0.00 0.00 -2.13 0.00 0.00 31.29 30.07 1psb h VAL 56 CO -0.00 0.42 -0.15 0.00 -1.23 0.00 0.00 177.57 176.61 1psb h MET 57 N 0.89 0.46 -0.75 5.19 -0.00 -1.26 -3.02 114.93 116.44 1psb h MET 57 Ca 0.15 -0.22 0.12 0.00 -0.00 0.00 0.00 59.70 59.75 1psb h MET 57 Cb 0.59 -0.00 -0.08 0.00 -0.00 0.00 0.00 31.60 32.11 1psb h MET 57 CO 0.04 0.78 0.36 1.49 -0.00 0.00 0.00 176.91 179.57 1psb h GLU 58 N 0.14 0.55 -0.75 -0.10 4.81 -0.55 -0.14 114.58 118.54 1psb h GLU 58 Ca 0.04 -0.03 0.15 0.00 -0.13 0.00 0.00 59.36 59.38 1psb h GLU 58 Cb 0.67 -0.12 -0.05 0.00 0.63 0.00 0.00 28.75 29.88 1psb h GLU 58 CO 0.04 0.36 0.50 1.15 -0.73 0.00 0.00 179.01 180.33 1psb h THR 59 N 0.57 0.80 -0.42 0.32 2.02 -0.57 -0.24 112.91 115.38 1psb h THR 59 Ca 0.39 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.43 1psb h THR 59 Cb 0.49 0.35 0.00 0.00 -1.74 0.00 0.00 68.15 67.24 1psb h THR 59 CO -0.32 0.08 0.00 0.18 0.37 0.00 0.00 175.52 175.83 1psb n LEU 60 N -4.48 3.28 -3.57 2.58 4.77 -0.23 -4.83 117.00 114.52 1psb n LEU 60 Ca 0.14 -1.71 -0.40 0.00 -0.03 0.00 0.00 56.01 54.02 1psb n LEU 60 Cb 0.52 -0.28 -0.03 0.00 -2.33 0.00 0.00 43.42 41.30 1psb n LEU 60 CO 0.33 0.76 2.46 -0.67 -1.33 0.00 0.00 177.39 178.94 1psb n ASP 61 N 1.17 3.84 -0.25 -1.43 2.03 -0.10 -4.67 116.55 117.13 1psb n ASP 61 Ca 0.17 -2.68 0.16 0.00 0.52 0.00 0.00 54.79 52.97 1psb n ASP 61 Cb 0.53 -1.33 0.46 0.00 -0.72 0.00 0.00 41.12 40.05 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 6.79 0.50 0.84 1.67 4.64 -1.88 -0.26 113.55 125.86 1psb h SER 62 Ca 0.52 0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.89 1psb h SER 62 Cb 0.56 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 62.60 1psb h SER 62 CO 1.85 0.22 0.00 0.47 -0.87 0.00 0.00 176.83 178.50 1psb n ASP 63 N -4.55 0.70 -3.17 4.97 9.92 -1.26 -4.89 116.55 118.28 1psb n ASP 63 Ca 0.19 0.65 -0.22 0.00 -0.53 0.00 0.00 54.79 54.88 1psb n ASP 63 Cb 0.62 -0.81 0.01 0.00 -0.64 0.00 0.00 41.12 40.30 1psb n ASP 63 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1psb n GLY 64 N 0.19 -0.50 0.21 0.44 0.00 -0.11 -4.86 105.19 100.56 1psb n GLY 64 Ca 0.03 0.11 0.03 0.00 0.00 0.00 0.00 46.02 46.18 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 -2.38 2.37 0.00 1.61 2.03 -1.26 -5.01 116.55 113.91 1psb n ASP 65 Ca -0.07 -2.23 0.00 0.00 0.52 0.00 0.00 54.79 53.02 1psb n ASP 65 Cb 0.58 -0.15 0.00 0.00 -0.72 0.00 0.00 41.12 40.83 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 -0.42 1.30 3.70 0.27 0.00 -1.26 -4.89 105.19 103.88 1psb n GLY 66 Ca 0.06 0.11 -0.44 0.00 0.00 0.00 0.00 46.02 45.75 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 2.41 -2.79 1.61 0.28 -1.26 -4.62 120.64 116.27 1psb n GLU 67 Ca 0.00 0.87 -0.42 0.00 -0.16 0.00 0.00 57.16 57.45 1psb n GLU 67 Cb 0.00 -2.65 -0.03 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 1.09 5.71 0.27 0.00 2.15 -1.26 -0.76 116.67 123.86 1psb s ASP 69 Ca 0.44 1.55 0.00 0.00 0.43 0.00 0.00 52.55 54.98 1psb s ASP 69 Cb -0.18 -2.49 0.62 0.00 -0.30 0.00 0.00 42.92 40.57 1psb s ASP 69 CO 0.16 -1.22 1.69 0.15 -0.17 0.00 0.00 175.17 175.78 1psb h PHE 70 N -0.53 0.50 -0.83 -5.34 3.57 -0.98 0.25 116.94 113.59 1psb h PHE 70 Ca -0.44 0.04 0.12 0.00 3.53 0.00 0.00 57.97 61.23 1psb h PHE 70 Cb 1.20 -0.09 -0.09 0.00 2.79 0.00 0.00 35.95 39.77 1psb h PHE 70 CO 0.63 -0.06 0.44 0.37 -2.23 0.00 0.00 178.31 177.47 1psb h GLN 71 N 0.36 0.66 -0.07 1.11 5.75 -1.93 0.17 115.11 121.15 1psb h GLN 71 Ca 0.50 -0.04 -0.18 0.00 -0.15 0.00 0.00 58.65 58.78 1psb h GLN 71 Cb 0.91 -0.15 0.01 0.00 1.07 0.00 0.00 27.48 29.32 1psb h GLN 71 CO -0.52 0.43 -0.68 0.93 -2.65 0.00 0.00 178.83 176.35 1psb h GLU 72 N 0.68 0.59 -0.36 1.69 4.39 -0.91 0.31 114.58 120.97 1psb h GLU 72 Ca 0.43 -0.53 0.07 0.00 0.34 0.00 0.00 59.36 59.67 1psb h GLU 72 Cb 0.53 0.13 -0.07 0.00 -0.10 0.00 0.00 28.75 29.24 1psb h GLU 72 CO -0.32 1.16 -0.10 0.35 -1.16 0.00 0.00 179.01 178.94 1psb h PHE 73 N 0.21 -0.22 -0.63 4.33 3.57 -0.66 0.29 116.94 123.82 1psb h PHE 73 Ca -0.06 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.45 1psb h PHE 73 Cb 1.33 0.15 -0.03 0.00 2.79 0.00 0.00 35.95 40.20 1psb h PHE 73 CO 0.11 -0.17 0.31 0.52 -2.23 0.00 0.00 178.31 176.86 1psb h MET 74 N -0.02 0.88 -0.45 1.11 2.86 -0.47 0.11 114.93 118.95 1psb h MET 74 Ca 0.17 -0.11 0.00 0.00 -2.06 0.00 0.00 59.70 57.71 1psb h MET 74 Cb 0.28 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 31.75 1psb h MET 74 CO -0.38 0.67 0.29 0.00 1.06 0.00 0.00 176.91 178.55 1psb h ALA 75 N 1.47 0.58 0.23 6.32 0.00 -0.12 0.32 119.26 128.06 1psb h ALA 75 Ca 0.22 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1psb h ALA 75 Cb 0.07 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1psb h ALA 75 CO -0.03 0.05 -0.11 0.35 0.00 0.00 0.00 179.25 179.50 1psb h PHE 76 N 0.61 -0.28 -0.87 0.00 3.04 -0.09 -1.66 116.94 117.69 1psb h PHE 76 Ca 0.17 -0.01 0.16 0.00 3.98 0.00 0.00 57.97 62.26 1psb h PHE 76 Cb -0.04 0.09 -0.10 0.00 2.56 0.00 0.00 35.95 38.47 1psb h PHE 76 CO -0.04 -0.12 0.45 0.28 -2.02 0.00 0.00 178.31 176.86 1psb h VAL 77 N -0.38 0.71 0.21 1.41 2.07 -0.70 -1.50 116.25 118.07 1psb h VAL 77 Ca -0.03 -0.21 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 1psb h VAL 77 Cb 0.29 0.03 -0.00 0.00 -1.52 0.00 0.00 31.29 30.09 1psb h VAL 77 CO 0.05 0.11 -0.13 0.00 0.02 0.00 0.00 177.57 177.62 1psb h ALA 78 N 1.58 -0.32 -0.44 1.67 0.00 0.27 0.18 119.26 122.19 1psb h ALA 78 Ca 0.48 -0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.36 1psb h ALA 78 Cb 0.70 0.17 -0.04 0.00 0.00 0.00 0.00 17.79 18.62 1psb h ALA 78 CO -0.38 -0.69 0.23 0.00 0.00 0.00 0.00 179.25 178.41 1psb h MET 79 N -0.33 0.44 0.43 0.00 -0.00 -0.80 0.81 114.93 115.47 1psb h MET 79 Ca -0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 59.70 59.64 1psb h MET 79 Cb 0.28 -0.10 -0.01 0.00 -0.00 0.00 0.00 31.60 31.77 1psb h MET 79 CO 0.02 0.29 -0.30 0.82 -0.00 0.00 0.00 176.91 177.74 1psb h ILE 80 N 0.46 0.38 -0.58 -0.10 1.08 -1.02 -0.10 117.51 117.62 1psb h ILE 80 Ca 0.19 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.69 1psb h ILE 80 Cb 0.08 0.38 -0.04 0.00 -3.07 0.00 0.00 36.82 34.17 1psb h ILE 80 CO -0.13 0.00 0.35 0.74 -0.69 0.00 0.00 178.15 178.43 1psb h THR 81 N -0.71 1.05 -0.02 -0.27 2.02 -0.49 0.14 112.91 114.63 1psb h THR 81 Ca -0.04 -0.24 0.01 0.00 0.77 0.00 0.00 66.41 66.91 1psb h THR 81 Cb 0.60 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.31 1psb h THR 81 CO 0.02 0.13 -0.02 0.74 0.37 0.00 0.00 175.52 176.76 1psb h THR 82 N 0.69 0.95 -0.47 3.16 2.02 -0.57 0.35 112.91 119.04 1psb h THR 82 Ca 0.24 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.47 1psb h THR 82 Cb 0.04 0.95 -0.04 0.00 -1.74 0.00 0.00 68.15 67.36 1psb h THR 82 CO -0.11 0.00 0.22 0.00 0.37 0.00 0.00 175.52 176.00 1psb h ALA 83 N 1.00 0.59 -1.01 6.16 0.00 -0.55 0.31 119.26 125.77 1psb h ALA 83 Ca 0.01 0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.97 1psb h ALA 83 Cb 0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.75 1psb h ALA 83 CO -0.03 -0.15 0.67 0.00 0.00 0.00 0.00 179.25 179.74 1psb h HIS 85 N 1.36 -0.45 -0.53 0.00 2.76 0.73 0.15 115.15 119.17 1psb h HIS 85 Ca 0.37 -0.00 0.07 0.00 -2.20 0.00 0.00 60.37 58.61 1psb h HIS 85 Cb -0.15 0.17 -0.06 0.00 1.55 0.00 0.00 27.41 28.92 1psb h HIS 85 CO -0.00 -0.27 0.21 0.93 -1.30 0.00 0.00 177.93 177.51 1psb h GLU 86 N -0.42 0.40 0.29 5.26 4.39 -0.57 0.25 114.58 124.17 1psb h GLU 86 Ca -0.02 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.66 1psb h GLU 86 Cb 0.36 -0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 28.89 1psb h GLU 86 CO 0.00 0.26 -0.38 0.35 -1.16 0.00 0.00 179.01 178.09 1psb h PHE 87 N 0.41 -1.04 -0.76 4.33 3.57 -0.96 0.71 116.94 123.20 1psb h PHE 87 Ca 0.25 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.79 1psb h PHE 87 Cb 0.25 0.42 -0.04 0.00 2.79 0.00 0.00 35.95 39.37 1psb h PHE 87 CO -0.15 -0.51 0.50 0.35 -2.23 0.00 0.00 178.31 176.28 1psb h PHE 88 N -0.72 0.91 0.28 0.41 3.57 0.24 -2.19 116.94 119.44 1psb h PHE 88 Ca -0.01 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.50 1psb h PHE 88 Cb 0.68 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 39.11 1psb h PHE 88 CO -0.26 0.54 -0.13 0.93 -2.23 0.00 0.00 178.31 177.16 1psb h GLU 89 N 0.96 -0.36 -3.82 1.11 5.08 -0.98 -3.38 114.58 113.18 1psb h GLU 89 Ca 0.30 0.02 -0.73 0.00 -1.00 0.00 0.00 59.36 57.95 1psb h GLU 89 Cb 0.01 0.08 -0.11 0.00 0.50 0.00 0.00 28.75 29.24 1psb h GLU 89 CO -0.08 -0.24 2.47 0.72 -1.00 0.00 0.00 179.01 180.88 1psb n HIS 90 N -4.93 3.30 0.06 4.33 8.25 0.24 -5.10 115.22 121.37 1psb n HIS 90 Ca -0.05 -2.89 0.00 0.00 -0.26 0.00 0.00 57.72 54.53 1psb n HIS 90 Cb 0.15 -2.23 0.03 0.00 1.12 0.00 0.00 29.99 29.06 1psb n HIS 90 CO 0.00 0.00 0.00 -0.85 0.64 0.00 0.00 176.34 176.13