#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 -0.86 4.33 4.57 -2.06 -3.00 114.58 117.29 1psb h GLU 2 Ca 0.00 0.02 0.11 0.00 -1.18 0.00 0.00 59.36 58.31 1psb h GLU 2 Cb 0.00 0.06 -0.06 0.00 -0.16 0.00 0.00 28.75 28.59 1psb h GLU 2 CO 0.00 0.04 0.55 -0.07 -1.18 0.00 0.00 179.01 178.35 1psb h LEU 3 N -0.60 0.71 -0.92 1.64 3.38 -2.05 0.97 115.31 118.44 1psb h LEU 3 Ca -0.03 0.02 0.10 0.00 0.09 0.00 0.00 57.88 58.06 1psb h LEU 3 Cb 0.44 -0.12 -0.08 0.00 0.09 0.00 0.00 40.66 40.99 1psb h LEU 3 CO 0.05 0.41 0.56 -0.33 0.09 0.00 0.00 178.44 179.22 1psb h GLU 4 N 0.78 0.91 0.05 1.13 5.08 -1.96 0.16 114.58 120.74 1psb h GLU 4 Ca 0.40 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.71 1psb h GLU 4 Cb 0.50 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.54 1psb h GLU 4 CO -0.17 0.60 -0.02 0.87 -1.00 0.00 0.00 179.01 179.29 1psb h LYS 5 N 0.94 -0.06 -0.50 2.33 1.79 -0.76 -0.14 116.57 120.16 1psb h LYS 5 Ca 0.44 0.00 0.09 0.00 -2.18 0.00 0.00 60.65 59.01 1psb h LYS 5 Cb 0.37 0.01 -0.08 0.00 -1.58 0.00 0.00 32.23 30.96 1psb h LYS 5 CO -0.24 0.17 0.04 0.00 -1.08 0.00 0.00 179.45 178.34 1psb h ALA 6 N 0.65 0.51 0.42 3.86 0.00 -0.98 0.08 119.26 123.79 1psb h ALA 6 Ca -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1psb h ALA 6 Cb 0.26 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1psb h ALA 6 CO 0.01 -0.36 -0.33 0.28 0.00 0.00 0.00 179.25 178.85 1psb h VAL 7 N 0.16 0.31 -0.37 0.00 2.07 -0.47 0.36 116.25 118.32 1psb h VAL 7 Ca 0.25 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.71 1psb h VAL 7 Cb 0.37 0.31 -0.02 0.00 -1.52 0.00 0.00 31.29 30.43 1psb h VAL 7 CO -0.38 0.00 -0.02 -0.37 0.02 0.00 0.00 177.57 176.82 1psb h VAL 8 N -0.75 1.21 0.07 2.57 -1.51 -0.71 -0.20 116.25 116.93 1psb h VAL 8 Ca -0.04 -0.87 0.02 0.00 -1.23 0.00 0.00 66.70 64.58 1psb h VAL 8 Cb 0.65 0.95 -0.03 0.00 -2.13 0.00 0.00 31.29 30.74 1psb h VAL 8 CO -0.01 0.30 -0.18 0.00 -1.23 0.00 0.00 177.57 176.45 1psb h ALA 9 N 1.43 -0.28 -0.29 5.19 0.00 -0.71 0.94 119.26 125.54 1psb h ALA 9 Ca 0.11 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.06 1psb h ALA 9 Cb 0.38 0.30 -0.05 0.00 0.00 0.00 0.00 17.79 18.42 1psb h ALA 9 CO 0.01 -0.70 -0.00 -0.07 0.00 0.00 0.00 179.25 178.50 1psb h LEU 10 N -0.33 -0.12 -0.02 0.00 4.07 -0.24 0.69 115.31 119.36 1psb h LEU 10 Ca 0.04 0.07 0.02 0.00 0.08 0.00 0.00 57.88 58.09 1psb h LEU 10 Cb 0.37 0.12 -0.03 0.00 1.08 0.00 0.00 40.66 42.20 1psb h LEU 10 CO -0.13 -0.02 -0.13 0.40 -1.08 0.00 0.00 178.44 177.48 1psb h ILE 11 N 0.09 0.67 0.12 1.22 2.04 -0.81 0.21 117.51 121.06 1psb h ILE 11 Ca 0.14 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.99 1psb h ILE 11 Cb 0.18 0.67 0.00 0.00 -0.74 0.00 0.00 36.82 36.94 1psb h ILE 11 CO -0.23 0.00 -0.06 -0.78 0.00 0.00 0.00 178.15 177.08 1psb h ASP 12 N -0.21 -0.14 0.00 1.72 3.58 -0.39 0.10 116.42 121.09 1psb h ASP 12 Ca 0.05 -0.09 0.03 0.00 0.42 0.00 0.00 57.03 57.45 1psb h ASP 12 Cb 0.28 0.04 -0.05 0.00 1.72 0.00 0.00 39.33 41.31 1psb h ASP 12 CO -0.14 0.00 -0.36 0.58 -2.88 0.00 0.00 179.24 176.44 1psb h VAL 13 N -0.27 0.25 -0.19 2.25 2.07 -0.83 -0.14 116.25 119.37 1psb h VAL 13 Ca -0.02 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.56 1psb h VAL 13 Cb 0.22 0.25 -0.06 0.00 -1.52 0.00 0.00 31.29 30.17 1psb h VAL 13 CO 0.03 0.00 -0.20 0.15 0.02 0.00 0.00 177.57 177.56 1psb h PHE 14 N -0.51 -0.53 -0.46 1.57 3.04 -0.75 -2.29 116.94 117.01 1psb h PHE 14 Ca 0.06 0.03 0.08 0.00 3.98 0.00 0.00 57.97 62.12 1psb h PHE 14 Cb 0.60 0.26 -0.07 0.00 2.56 0.00 0.00 35.95 39.30 1psb h PHE 14 CO -0.37 -0.28 0.04 1.25 -2.02 0.00 0.00 178.31 176.93 1psb h HIS 15 N -0.23 0.05 -0.38 0.41 2.76 -0.28 0.20 115.15 117.68 1psb h HIS 15 Ca 0.12 0.03 0.08 0.00 -2.20 0.00 0.00 60.37 58.40 1psb h HIS 15 Cb 0.41 0.05 -0.07 0.00 1.55 0.00 0.00 27.41 29.35 1psb h HIS 15 CO -0.34 -0.06 -0.09 0.37 -1.30 0.00 0.00 177.93 176.51 1psb h GLN 16 N 0.16 0.01 -0.03 5.26 -0.00 -0.49 0.22 115.11 120.24 1psb h GLN 16 Ca 0.23 -0.00 -0.05 0.00 -0.00 0.00 0.00 58.65 58.83 1psb h GLN 16 Cb 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.80 1psb h GLN 16 CO -0.35 0.00 -0.16 1.88 0.00 0.00 0.00 178.83 180.21 1psb h TYR 17 N 0.01 0.22 -0.52 3.99 0.05 -0.92 -3.25 116.97 116.55 1psb h TYR 17 Ca 0.18 -0.10 0.04 0.00 0.05 0.00 0.00 58.73 58.90 1psb h TYR 17 Cb 0.28 -0.03 -0.03 0.00 1.01 0.00 0.00 36.73 37.96 1psb h TYR 17 CO -0.34 0.81 0.34 0.66 -1.05 0.00 0.00 178.16 178.58 1psb h SER 18 N -0.43 0.49 0.39 3.88 4.64 -0.51 -1.05 113.55 120.95 1psb h SER 18 Ca -0.01 -0.01 -0.03 0.00 -0.47 0.00 0.00 61.79 61.28 1psb h SER 18 Cb 0.83 -0.11 -0.00 0.00 -0.31 0.00 0.00 62.40 62.80 1psb h SER 18 CO 0.03 0.33 -0.12 1.23 -0.87 0.00 0.00 176.83 177.44 1psb h GLY 19 N 0.56 0.00 0.29 -0.77 0.00 -0.98 -2.43 103.07 99.74 1psb h GLY 19 Ca 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.54 1psb h GLY 19 CO -0.05 0.00 -0.05 3.21 0.00 0.00 0.00 176.54 179.65 1psb h ARG 20 N 0.00 -0.12 -2.51 4.80 3.08 -1.25 -3.44 114.38 114.93 1psb h ARG 20 Ca -0.00 0.01 -0.37 0.00 0.07 0.00 0.00 59.98 59.69 1psb h ARG 20 Cb 0.35 0.03 -0.36 0.00 0.08 0.00 0.00 29.97 30.07 1psb h ARG 20 CO 0.02 0.40 -0.66 -1.21 -1.07 0.00 0.00 179.97 177.44 1psb s GLU 21 N -3.20 0.21 0.00 0.04 2.02 -1.13 -5.13 118.70 111.52 1psb s GLU 21 Ca -0.14 -0.03 0.00 0.00 0.02 0.00 0.00 54.97 54.83 1psb s GLU 21 Cb -0.00 -1.11 0.00 0.00 0.10 0.00 0.00 34.13 33.12 1psb s GLU 21 CO 0.52 -0.81 0.00 0.41 0.02 0.00 0.00 175.26 175.39 1psb n GLY 22 N 5.30 3.10 2.37 -1.39 0.00 -0.93 -1.22 105.19 112.43 1psb n GLY 22 Ca -0.05 -1.11 -0.35 0.00 0.00 0.00 0.00 46.02 44.52 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 7.85 0.00 1.61 2.03 -1.26 -4.72 116.55 122.06 1psb n ASP 23 Ca 0.00 -2.51 0.00 0.00 0.52 0.00 0.00 54.79 52.80 1psb n ASP 23 Cb 0.00 -1.45 0.00 0.00 -0.72 0.00 0.00 41.12 38.95 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 3.69 0.00 -0.15 -0.67 5.02 -1.26 -4.11 118.16 120.68 1psb n LYS 24 Ca 0.70 0.00 0.03 0.00 -2.02 0.00 0.00 58.31 57.02 1psb n LYS 24 Cb 0.22 0.00 0.10 0.00 -0.02 0.00 0.00 35.03 35.33 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 0.38 -3.90 2.13 8.25 -1.26 -4.60 115.22 116.22 1psb n HIS 25 Ca 0.00 -0.16 -0.11 0.00 -0.26 0.00 0.00 57.72 57.19 1psb n HIS 25 Cb 0.00 -0.08 -0.13 0.00 1.12 0.00 0.00 29.99 30.91 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 -1.64 0.11 -0.25 -0.41 1.02 -1.26 -0.32 119.74 116.99 1psb s LYS 26 Ca 0.14 -0.17 -0.09 0.00 0.02 0.00 0.00 55.97 55.87 1psb s LYS 26 Cb 0.09 0.04 -0.04 0.00 -0.52 0.00 0.00 37.83 37.40 1psb s LYS 26 CO 0.08 -0.02 0.12 -0.51 -0.92 0.00 0.00 175.35 174.10 1psb s LEU 27 N -0.44 3.78 0.86 3.17 1.43 0.03 -4.19 118.68 123.31 1psb s LEU 27 Ca -0.05 -0.06 -0.11 0.00 -1.03 0.00 0.00 54.13 52.88 1psb s LEU 27 Cb -0.03 -2.02 0.11 0.00 0.03 0.00 0.00 46.19 44.28 1psb s LEU 27 CO -0.00 0.00 1.10 -0.75 0.23 0.00 0.00 176.35 176.93 1psb s LYS 28 N 1.42 1.55 0.28 1.70 2.47 -0.36 -0.62 119.74 126.19 1psb s LYS 28 Ca 0.06 1.18 0.02 0.00 -1.56 0.00 0.00 55.97 55.67 1psb s LYS 28 Cb -0.15 -1.82 0.61 0.00 -1.46 0.00 0.00 37.83 35.01 1psb s LYS 28 CO 0.06 -2.14 1.80 1.57 0.16 0.00 0.00 175.35 176.80 1psb h LYS 29 N -1.49 0.81 -0.25 4.03 2.10 -1.90 0.22 116.57 120.09 1psb h LYS 29 Ca -0.46 -0.05 0.06 0.00 -2.00 0.00 0.00 60.65 58.20 1psb h LYS 29 Cb 1.26 -0.18 -0.05 0.00 -0.90 0.00 0.00 32.23 32.35 1psb h LYS 29 CO 0.49 0.54 -0.10 0.66 -2.00 0.00 0.00 179.45 179.04 1psb h SER 30 N 0.84 -0.35 -0.02 7.07 4.64 -1.92 0.73 113.55 124.53 1psb h SER 30 Ca 0.52 0.09 -0.01 0.00 -0.47 0.00 0.00 61.79 61.92 1psb h SER 30 Cb 0.66 0.20 -0.00 0.00 -0.31 0.00 0.00 62.40 62.95 1psb h SER 30 CO -0.32 -0.13 -0.01 -0.33 -0.87 0.00 0.00 176.83 175.17 1psb h GLU 31 N -0.06 0.05 -0.21 4.77 4.39 -1.02 -0.70 114.58 121.80 1psb h GLU 31 Ca 0.13 -0.02 0.05 0.00 0.34 0.00 0.00 59.36 59.86 1psb h GLU 31 Cb 0.26 -0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.85 1psb h GLU 31 CO -0.30 0.41 -0.13 1.25 -1.16 0.00 0.00 179.01 179.08 1psb h LEU 32 N -0.32 -0.43 0.47 1.33 7.12 -0.72 -0.12 115.31 122.64 1psb h LEU 32 Ca 0.01 0.10 -0.02 0.00 0.13 0.00 0.00 57.88 58.09 1psb h LEU 32 Cb 0.40 0.23 -0.01 0.00 -0.53 0.00 0.00 40.66 40.74 1psb h LEU 32 CO 0.00 -0.17 -0.38 0.50 -0.13 0.00 0.00 178.44 178.26 1psb h LYS 33 N -0.12 -0.80 -0.57 1.25 3.64 -0.76 -1.23 116.57 117.97 1psb h LYS 33 Ca 0.12 0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.53 1psb h LYS 33 Cb 0.30 0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 32.28 1psb h LYS 33 CO -0.29 -0.53 0.28 1.05 -2.27 0.00 0.00 179.45 177.69 1psb h GLU 34 N -0.83 0.82 0.25 1.90 4.11 -0.81 0.12 114.58 120.13 1psb h GLU 34 Ca -0.06 -0.12 0.01 0.00 0.07 0.00 0.00 59.36 59.26 1psb h GLU 34 Cb 0.70 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.77 1psb h GLU 34 CO 0.00 0.67 -0.30 1.25 0.07 0.00 0.00 179.01 180.70 1psb h LEU 35 N 0.78 -0.82 -0.13 3.06 5.85 -1.04 -1.46 115.31 121.54 1psb h LEU 35 Ca 0.20 0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.98 1psb h LEU 35 Cb 0.11 0.29 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 1psb h LEU 35 CO -0.03 -0.42 0.03 0.40 -0.34 0.00 0.00 178.44 178.09 1psb h ILE 36 N -0.60 1.20 -0.63 4.05 2.04 -0.78 0.74 117.51 123.53 1psb h ILE 36 Ca -0.00 -0.62 0.12 0.00 1.00 0.00 0.00 64.86 65.36 1psb h ILE 36 Cb 0.57 1.36 -0.12 0.00 -0.74 0.00 0.00 36.82 37.89 1psb h ILE 36 CO -0.09 0.18 -0.19 0.78 0.00 0.00 0.00 178.15 178.83 1psb h ASN 37 N 0.01 -0.70 0.05 1.72 2.35 -0.67 0.15 115.58 118.49 1psb h ASN 37 Ca 0.04 0.20 -0.00 0.00 -0.55 0.00 0.00 56.30 55.99 1psb h ASN 37 Cb 0.26 0.43 0.00 0.00 0.05 0.00 0.00 38.32 39.06 1psb h ASN 37 CO 0.00 -0.23 -0.03 0.78 -1.65 0.00 0.00 177.43 176.30 1psb h ASN 38 N -0.03 -0.06 1.12 5.81 2.35 -1.07 -3.07 115.58 120.62 1psb h ASN 38 Ca 0.30 -0.34 0.00 0.00 -0.55 0.00 0.00 56.30 55.71 1psb h ASN 38 Cb 0.49 0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.88 1psb h ASN 38 CO -0.67 0.59 -0.16 -0.62 -1.65 0.00 0.00 177.43 174.91 1psb n GLU 39 N -4.78 0.16 -0.10 0.81 1.02 0.24 -2.80 120.64 115.19 1psb n GLU 39 Ca -0.05 0.10 0.05 0.00 -0.02 0.00 0.00 57.16 57.25 1psb n GLU 39 Cb 0.19 -1.66 0.10 0.00 -0.02 0.00 0.00 31.44 30.06 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 -1.92 2.47 -0.33 -4.62 7.94 0.51 -4.82 117.00 116.22 1psb n LEU 40 Ca 0.06 -1.58 0.19 0.00 -1.11 0.00 0.00 56.01 53.56 1psb n LEU 40 Cb 0.39 -0.13 0.37 0.00 0.53 0.00 0.00 43.42 44.59 1psb n LEU 40 CO 0.31 0.57 0.91 0.77 -1.11 0.00 0.00 177.39 178.84 1psb h SER 41 N 1.99 -0.14 0.29 1.96 4.64 -1.42 0.16 113.55 121.04 1psb h SER 41 Ca 0.00 0.25 -0.07 0.00 -0.47 0.00 0.00 61.79 61.51 1psb h SER 41 Cb 0.60 0.37 -0.01 0.00 -0.31 0.00 0.00 62.40 63.06 1psb h SER 41 CO 0.00 -0.33 -0.31 0.45 -0.87 0.00 0.00 176.83 175.77 1psb h HIS 42 N 0.06 0.04 0.01 4.77 3.86 -1.87 -3.23 115.15 118.78 1psb h HIS 42 Ca 0.66 -0.01 -0.38 0.00 -1.16 0.00 0.00 60.37 59.48 1psb h HIS 42 Cb 1.49 -0.01 -0.06 0.00 1.06 0.00 0.00 27.41 29.89 1psb h HIS 42 CO -0.31 0.35 -2.11 1.19 0.86 0.00 0.00 177.93 177.91 1psb n PHE 43 N -4.15 0.40 -3.94 2.45 3.01 0.12 -4.96 117.46 110.39 1psb n PHE 43 Ca -0.02 0.15 -0.35 0.00 1.01 0.00 0.00 57.45 58.25 1psb n PHE 43 Cb 0.37 -1.04 -0.14 0.00 -0.01 0.00 0.00 39.48 38.65 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 -7.48 2.87 0.65 4.37 0.20 0.32 -5.10 118.68 114.52 1psb s LEU 44 Ca -0.34 -0.54 -0.16 0.00 0.69 0.00 0.00 54.13 53.78 1psb s LEU 44 Cb 0.11 -1.69 -0.00 0.00 -0.43 0.00 0.00 46.19 44.18 1psb s LEU 44 CO 0.55 -0.04 1.15 -1.61 -0.29 0.00 0.00 176.35 176.11 1psb s GLU 45 N 1.42 2.73 -0.35 1.98 2.02 -1.26 -3.85 118.70 121.40 1psb s GLU 45 Ca 0.04 1.57 -0.41 0.00 0.02 0.00 0.00 54.97 56.20 1psb s GLU 45 Cb -0.15 -1.92 -0.16 0.00 0.10 0.00 0.00 34.13 32.00 1psb s GLU 45 CO -0.05 -1.34 1.85 -1.91 0.02 0.00 0.00 175.26 173.83 1psb n GLU 46 N -2.23 0.86 -1.85 1.61 2.13 -1.26 -4.81 120.64 115.09 1psb n GLU 46 Ca 0.12 0.30 -0.38 0.00 0.66 0.00 0.00 57.16 57.86 1psb n GLU 46 Cb 0.51 -2.02 -0.02 0.00 0.27 0.00 0.00 31.44 30.18 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 5.18 4.88 -0.32 6.31 5.41 -1.26 -4.74 119.36 134.82 1psb n ILE 47 Ca 0.33 -3.95 0.10 0.00 1.00 0.00 0.00 62.75 60.23 1psb n ILE 47 Cb 0.10 -2.06 0.31 0.00 -0.71 0.00 0.00 39.64 37.29 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 4.39 0.81 -5.76 0.38 2.10 -2.00 -3.37 116.57 113.12 1psb h LYS 48 Ca 0.67 -0.05 -0.33 0.00 -2.00 0.00 0.00 60.65 58.94 1psb h LYS 48 Cb 0.38 -0.18 -0.05 0.00 -0.90 0.00 0.00 32.23 31.47 1psb h LYS 48 CO 1.40 0.54 0.82 -2.00 -2.00 0.00 0.00 179.45 178.20 1psb s GLU 49 N -5.81 2.65 0.24 0.07 2.56 -1.26 -4.84 118.70 112.30 1psb s GLU 49 Ca -0.11 -0.34 -0.06 0.00 0.00 0.00 0.00 54.97 54.46 1psb s GLU 49 Cb 0.22 -5.07 0.40 0.00 2.00 0.00 0.00 34.13 31.69 1psb s GLU 49 CO 0.80 -3.25 1.31 0.94 -0.56 0.00 0.00 175.26 174.49 1psb n GLN 50 N 8.87 -0.07 -0.18 4.30 0.00 -1.26 -0.18 117.38 128.85 1psb n GLN 50 Ca 0.39 1.31 0.05 0.00 -0.00 0.00 0.00 57.00 58.74 1psb n GLN 50 Cb 0.47 -1.96 0.33 0.00 0.00 0.00 0.00 30.24 29.09 1psb n GLN 50 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.06 177.99 1psb h GLU 51 N 0.00 0.79 -0.28 3.69 3.07 -1.94 0.42 114.58 120.32 1psb h GLU 51 Ca 0.41 -0.05 -0.18 0.00 -0.50 0.00 0.00 59.36 59.04 1psb h GLU 51 Cb 0.64 -0.18 -0.00 0.00 -0.84 0.00 0.00 28.75 28.37 1psb h GLU 51 CO -0.86 0.52 -0.53 0.28 -1.40 0.00 0.00 179.01 177.02 1psb h VAL 52 N 0.81 1.28 -0.19 3.13 2.07 -0.95 0.24 116.25 122.64 1psb h VAL 52 Ca 0.30 -1.72 0.04 0.00 0.82 0.00 0.00 66.70 66.14 1psb h VAL 52 Cb 0.16 1.62 -0.04 0.00 -1.52 0.00 0.00 31.29 31.51 1psb h VAL 52 CO -0.09 0.56 -0.05 -0.37 0.02 0.00 0.00 177.57 177.64 1psb h VAL 53 N 0.65 0.80 -0.52 2.57 -1.51 -0.58 0.11 116.25 117.76 1psb h VAL 53 Ca 0.02 0.00 0.07 0.00 -1.23 0.00 0.00 66.70 65.56 1psb h VAL 53 Cb 1.13 0.80 -0.06 0.00 -2.13 0.00 0.00 31.29 31.03 1psb h VAL 53 CO 0.12 0.00 0.18 -0.78 -1.23 0.00 0.00 177.57 175.86 1psb h ASP 54 N -0.00 0.18 0.02 4.19 3.58 -0.95 -0.16 116.42 123.29 1psb h ASP 54 Ca 0.09 0.07 -0.00 0.00 0.42 0.00 0.00 57.03 57.61 1psb h ASP 54 Cb 0.14 0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1psb h ASP 54 CO -0.20 0.13 -0.01 0.50 -2.88 0.00 0.00 179.24 176.78 1psb h LYS 55 N 0.36 -0.03 -0.15 0.28 3.64 -0.04 0.24 116.57 120.87 1psb h LYS 55 Ca 0.25 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.57 1psb h LYS 55 Cb 0.29 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.10 1psb h LYS 55 CO -0.26 0.08 -0.20 -0.39 -2.27 0.00 0.00 179.45 176.41 1psb h VAL 56 N -0.13 1.21 0.30 2.00 -1.51 -0.59 -0.59 116.25 116.94 1psb h VAL 56 Ca -0.00 -0.98 -0.01 0.00 -1.23 0.00 0.00 66.70 64.47 1psb h VAL 56 Cb 0.12 1.32 0.00 0.00 -2.13 0.00 0.00 31.29 30.60 1psb h VAL 56 CO 0.00 0.30 -0.14 -0.03 -1.23 0.00 0.00 177.57 176.47 1psb h MET 57 N 0.24 -0.38 -0.39 5.19 1.85 -0.82 -3.28 114.93 117.34 1psb h MET 57 Ca 0.04 0.03 0.07 0.00 -0.61 0.00 0.00 59.70 59.23 1psb h MET 57 Cb 0.49 0.09 -0.06 0.00 0.43 0.00 0.00 31.60 32.55 1psb h MET 57 CO 0.03 -0.14 0.01 1.49 -0.40 0.00 0.00 176.91 177.90 1psb h GLU 58 N -0.58 0.12 -0.01 0.39 4.81 0.35 0.39 114.58 120.05 1psb h GLU 58 Ca -0.04 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1psb h GLU 58 Cb 0.42 -0.03 -0.00 0.00 0.63 0.00 0.00 28.75 29.77 1psb h GLU 58 CO 0.07 0.08 0.02 0.00 -0.73 0.00 0.00 179.01 178.44 1psb h THR 59 N 0.12 0.52 0.00 0.32 1.03 -1.24 -2.00 112.91 111.65 1psb h THR 59 Ca 0.19 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.59 1psb h THR 59 Cb 0.26 0.99 0.00 0.00 -1.07 0.00 0.00 68.15 68.33 1psb h THR 59 CO -0.31 0.00 -1.30 0.18 -0.01 0.00 0.00 175.52 174.09 1psb n LEU 60 N -3.83 0.43 -4.21 0.00 4.77 0.11 -4.89 117.00 109.38 1psb n LEU 60 Ca -0.03 -0.26 -0.35 0.00 -0.03 0.00 0.00 56.01 55.34 1psb n LEU 60 Cb 0.10 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.14 1psb n LEU 60 CO 0.27 0.11 1.81 -0.67 -1.33 0.00 0.00 177.39 177.58 1psb n ASP 61 N -1.75 3.07 -0.32 -1.43 2.03 0.11 -4.73 116.55 113.54 1psb n ASP 61 Ca 0.00 -2.72 0.18 0.00 0.52 0.00 0.00 54.79 52.78 1psb n ASP 61 Cb 0.37 -1.51 0.37 0.00 -0.72 0.00 0.00 41.12 39.62 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 8.73 0.15 1.18 1.67 4.64 -1.88 0.15 113.55 128.18 1psb h SER 62 Ca 0.33 0.21 0.00 0.00 -0.47 0.00 0.00 61.79 61.85 1psb h SER 62 Cb 0.82 0.25 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 1psb h SER 62 CO 1.53 -0.19 0.00 -0.78 -0.87 0.00 0.00 176.83 176.52 1psb h ASP 63 N 0.21 0.00 -6.38 4.97 3.58 -1.86 -3.47 116.42 113.47 1psb h ASP 63 Ca 0.64 0.00 -0.49 0.00 0.42 0.00 0.00 57.03 57.60 1psb h ASP 63 Cb 1.39 0.00 -0.07 0.00 1.72 0.00 0.00 39.33 42.38 1psb h ASP 63 CO -0.67 0.00 -0.77 0.61 -2.88 0.00 0.00 179.24 175.53 1psb n GLY 64 N 0.39 -0.49 0.13 -0.78 0.00 0.51 -4.86 105.19 100.08 1psb n GLY 64 Ca 0.02 0.19 0.01 0.00 0.00 0.00 0.00 46.02 46.24 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 -2.80 1.89 -1.37 1.61 2.03 -1.26 -4.97 116.55 111.67 1psb n ASP 65 Ca 0.05 -1.72 -0.14 0.00 0.52 0.00 0.00 54.79 53.50 1psb n ASP 65 Cb 0.52 -0.03 -0.03 0.00 -0.72 0.00 0.00 41.12 40.85 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 -0.15 0.51 3.18 0.27 0.00 -1.26 -4.99 105.19 102.75 1psb n GLY 66 Ca 0.02 -0.33 -0.11 0.00 0.00 0.00 0.00 46.02 45.60 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 -4.04 0.31 -0.15 1.61 -1.05 -1.26 -3.49 118.70 110.62 1psb s GLU 67 Ca 0.00 0.70 -0.17 0.00 -0.15 0.00 0.00 54.97 55.35 1psb s GLU 67 Cb 0.00 -0.05 -0.04 0.00 -0.44 0.00 0.00 34.13 33.60 1psb s GLU 67 CO 0.00 -0.17 0.43 0.00 0.95 0.00 0.00 175.26 176.47 1psb s ASP 69 N 0.73 4.68 0.26 0.00 2.15 -1.26 -0.79 116.67 122.44 1psb s ASP 69 Ca 0.22 1.94 -0.02 0.00 0.43 0.00 0.00 52.55 55.12 1psb s ASP 69 Cb -0.15 -2.54 0.57 0.00 -0.30 0.00 0.00 42.92 40.51 1psb s ASP 69 CO 0.08 -1.92 1.67 0.15 -0.17 0.00 0.00 175.17 174.98 1psb h PHE 70 N -0.63 0.32 -0.54 -5.34 3.04 -1.06 0.17 116.94 112.91 1psb h PHE 70 Ca -0.45 0.05 0.10 0.00 3.98 0.00 0.00 57.97 61.65 1psb h PHE 70 Cb 1.24 -0.02 -0.08 0.00 2.56 0.00 0.00 35.95 39.65 1psb h PHE 70 CO 0.56 -0.13 0.06 0.37 -2.02 0.00 0.00 178.31 177.15 1psb h GLN 71 N 0.26 0.18 -0.22 1.11 5.75 -1.92 0.65 115.11 120.92 1psb h GLN 71 Ca 0.48 -0.01 -0.14 0.00 -0.15 0.00 0.00 58.65 58.82 1psb h GLN 71 Cb 0.88 -0.04 0.00 0.00 1.07 0.00 0.00 27.48 29.39 1psb h GLN 71 CO -0.57 0.12 -0.42 0.93 -2.65 0.00 0.00 178.83 176.23 1psb h GLU 72 N 0.18 0.67 -0.20 1.69 4.39 -1.07 0.62 114.58 120.86 1psb h GLU 72 Ca 0.28 -0.43 0.06 0.00 0.34 0.00 0.00 59.36 59.60 1psb h GLU 72 Cb 0.41 0.05 -0.07 0.00 -0.10 0.00 0.00 28.75 29.05 1psb h GLU 72 CO -0.41 1.05 -0.24 0.35 -1.16 0.00 0.00 179.01 178.61 1psb h PHE 73 N 0.37 -0.64 -0.04 4.33 3.57 -0.75 0.12 116.94 123.91 1psb h PHE 73 Ca 0.01 0.04 -0.13 0.00 3.53 0.00 0.00 57.97 61.42 1psb h PHE 73 Cb 1.02 0.31 -0.01 0.00 2.79 0.00 0.00 35.95 40.06 1psb h PHE 73 CO 0.09 -0.32 -0.56 1.98 -2.23 0.00 0.00 178.31 177.26 1psb h MET 74 N -0.27 0.12 -0.72 1.11 4.05 -0.72 -0.42 114.93 118.08 1psb h MET 74 Ca 0.12 -0.08 -0.00 0.00 -0.28 0.00 0.00 59.70 59.47 1psb h MET 74 Cb 0.45 0.01 -0.04 0.00 -0.80 0.00 0.00 31.60 31.23 1psb h MET 74 CO -0.36 0.65 0.45 0.00 0.23 0.00 0.00 176.91 177.88 1psb h ALA 75 N 1.33 0.92 0.19 0.39 0.00 -0.50 0.14 119.26 121.73 1psb h ALA 75 Ca -0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1psb h ALA 75 Cb 1.02 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.52 1psb h ALA 75 CO 0.08 0.38 -0.12 0.35 0.00 0.00 0.00 179.25 179.94 1psb h PHE 76 N 0.99 -0.31 -0.77 0.00 3.04 -0.05 -2.00 116.94 117.84 1psb h PHE 76 Ca 0.26 -0.00 0.14 0.00 3.98 0.00 0.00 57.97 62.35 1psb h PHE 76 Cb -0.05 0.11 -0.10 0.00 2.56 0.00 0.00 35.95 38.47 1psb h PHE 76 CO -0.01 -0.19 0.32 0.28 -2.02 0.00 0.00 178.31 176.68 1psb h VAL 77 N -0.30 0.66 0.21 1.41 2.07 -0.85 -1.06 116.25 118.39 1psb h VAL 77 Ca -0.02 -0.16 0.01 0.00 0.82 0.00 0.00 66.70 67.35 1psb h VAL 77 Cb 0.26 0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 30.16 1psb h VAL 77 CO 0.01 0.08 -0.24 0.00 0.02 0.00 0.00 177.57 177.45 1psb h ALA 78 N 1.55 -0.47 -0.50 1.67 0.00 -0.04 0.11 119.26 121.59 1psb h ALA 78 Ca 0.42 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 55.14 1psb h ALA 78 Cb 0.64 0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 1psb h ALA 78 CO -0.40 -0.80 -0.17 0.00 0.00 0.00 0.00 179.25 177.88 1psb h MET 79 N -0.50 0.99 -0.01 0.00 -0.00 -1.03 0.41 114.93 114.80 1psb h MET 79 Ca 0.00 -0.40 0.02 0.00 -0.00 0.00 0.00 59.70 59.33 1psb h MET 79 Cb 0.47 -0.05 -0.03 0.00 -0.00 0.00 0.00 31.60 32.00 1psb h MET 79 CO -0.07 1.08 -0.14 0.82 -0.00 0.00 0.00 176.91 178.60 1psb h ILE 80 N 0.85 0.66 -0.56 -0.10 1.08 -1.01 0.10 117.51 118.53 1psb h ILE 80 Ca 0.12 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.61 1psb h ILE 80 Cb 0.74 0.66 -0.03 0.00 -3.07 0.00 0.00 36.82 35.11 1psb h ILE 80 CO 0.06 0.00 0.35 0.74 -0.69 0.00 0.00 178.15 178.61 1psb h THR 81 N -0.22 1.10 -0.22 -0.27 2.02 -0.58 -1.80 112.91 112.94 1psb h THR 81 Ca 0.05 -0.24 0.05 0.00 0.77 0.00 0.00 66.41 67.03 1psb h THR 81 Cb 0.29 0.32 -0.04 0.00 -1.74 0.00 0.00 68.15 66.98 1psb h THR 81 CO -0.15 0.13 -0.07 0.74 0.37 0.00 0.00 175.52 176.55 1psb h THR 82 N 0.71 0.75 -0.67 3.16 2.02 -0.32 0.21 112.91 118.76 1psb h THR 82 Ca 0.22 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.48 1psb h THR 82 Cb -0.03 0.75 -0.07 0.00 -1.74 0.00 0.00 68.15 67.07 1psb h THR 82 CO -0.07 0.00 0.33 0.00 0.37 0.00 0.00 175.52 176.15 1psb h ALA 83 N 1.20 0.91 0.53 6.16 0.00 -0.27 0.21 119.26 128.01 1psb h ALA 83 Ca 0.11 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1psb h ALA 83 Cb 0.18 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 17.93 1psb h ALA 83 CO -0.24 -0.06 -0.25 0.00 0.00 0.00 0.00 179.25 178.70 1psb h HIS 85 N -0.84 -0.81 -0.93 0.00 6.17 0.42 0.21 115.15 119.37 1psb h HIS 85 Ca -0.07 0.08 0.21 0.00 0.71 0.00 0.00 60.37 61.30 1psb h HIS 85 Cb 0.60 0.47 -0.17 0.00 2.52 0.00 0.00 27.41 30.82 1psb h HIS 85 CO -0.01 -0.38 -0.12 0.93 0.71 0.00 0.00 177.93 179.05 1psb h GLU 86 N -0.07 0.01 -0.51 5.26 5.08 -1.09 0.90 114.58 124.17 1psb h GLU 86 Ca 0.31 -0.00 -0.19 0.00 -1.00 0.00 0.00 59.36 58.48 1psb h GLU 86 Cb 0.58 -0.00 -0.12 0.00 0.50 0.00 0.00 28.75 29.71 1psb h GLU 86 CO -0.81 0.01 0.12 1.19 -1.00 0.00 0.00 179.01 178.52 1psb n PHE 87 N -5.53 1.63 -0.06 4.33 3.72 0.58 -1.80 117.46 120.33 1psb n PHE 87 Ca 0.17 -1.38 -0.08 0.00 -0.05 0.00 0.00 57.45 56.11 1psb n PHE 87 Cb 0.56 -0.56 -0.07 0.00 -0.94 0.00 0.00 39.48 38.48 1psb n PHE 87 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 1psb n PHE 88 N -0.78 0.00 0.30 1.38 -0.00 0.09 -3.88 117.46 114.57 1psb n PHE 88 Ca 0.36 0.00 -0.12 0.00 -0.00 0.00 0.00 57.45 57.69 1psb n PHE 88 Cb 1.17 -0.51 -0.06 0.00 -0.00 0.00 0.00 39.48 40.08 1psb n PHE 88 CO 0.00 0.00 0.00 0.93 -0.00 0.00 0.00 176.76 177.69 1psb h GLU 89 N 0.00 -0.78 -4.00 -4.13 5.08 -1.00 -3.22 114.58 106.52 1psb h GLU 89 Ca -0.29 0.05 -0.72 0.00 -1.00 0.00 0.00 59.36 57.40 1psb h GLU 89 Cb 1.52 0.18 -0.07 0.00 0.50 0.00 0.00 28.75 30.87 1psb h GLU 89 CO -0.03 -0.52 2.77 0.72 -1.00 0.00 0.00 179.01 180.96 1psb n HIS 90 N -5.03 3.48 1.79 4.33 8.25 -0.75 -5.12 115.22 122.19 1psb n HIS 90 Ca -0.10 -2.93 0.14 0.00 -0.26 0.00 0.00 57.72 54.57 1psb n HIS 90 Cb 0.32 -2.40 0.85 0.00 1.12 0.00 0.00 29.99 29.88 1psb n HIS 90 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07