#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 -0.30 -0.88 1.43 3.07 -2.05 -0.28 114.58 115.57 1psb h GLU 2 Ca 0.00 0.02 0.03 0.00 -0.50 0.00 0.00 59.36 58.91 1psb h GLU 2 Cb 0.00 0.07 -0.05 0.00 -0.84 0.00 0.00 28.75 27.93 1psb h GLU 2 CO 0.00 -0.20 0.57 -0.07 -1.40 0.00 0.00 179.01 177.92 1psb h LEU 3 N -0.31 0.96 -0.66 1.33 3.38 -2.05 -0.33 115.31 117.64 1psb h LEU 3 Ca 0.11 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 1psb h LEU 3 Cb 0.47 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 1psb h LEU 3 CO -0.33 0.67 0.38 -0.33 0.09 0.00 0.00 178.44 178.92 1psb h GLU 4 N 1.13 0.91 0.10 1.13 5.08 -1.62 0.18 114.58 121.48 1psb h GLU 4 Ca 0.35 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.60 1psb h GLU 4 Cb -0.03 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.04 1psb h GLU 4 CO -0.11 0.67 -0.05 0.87 -1.00 0.00 0.00 179.01 179.40 1psb h LYS 5 N 0.90 -0.13 -0.53 2.33 1.79 -0.36 0.86 116.57 121.43 1psb h LYS 5 Ca 0.23 0.01 0.11 0.00 -2.18 0.00 0.00 60.65 58.82 1psb h LYS 5 Cb 0.01 0.03 -0.09 0.00 -1.58 0.00 0.00 32.23 30.60 1psb h LYS 5 CO -0.04 0.05 -0.01 0.00 -1.08 0.00 0.00 179.45 178.37 1psb h ALA 6 N 0.60 0.50 0.43 3.86 0.00 -0.89 -0.86 119.26 122.90 1psb h ALA 6 Ca -0.01 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1psb h ALA 6 Cb 0.24 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1psb h ALA 6 CO 0.02 -0.39 -0.27 0.28 0.00 0.00 0.00 179.25 178.89 1psb h VAL 7 N 0.11 0.44 -0.44 0.00 2.07 -0.36 0.35 116.25 118.42 1psb h VAL 7 Ca 0.27 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.76 1psb h VAL 7 Cb 0.42 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 1psb h VAL 7 CO -0.45 0.00 0.14 -0.37 0.02 0.00 0.00 177.57 176.90 1psb h VAL 8 N -0.67 1.18 0.11 2.57 -1.51 -0.49 0.89 116.25 118.34 1psb h VAL 8 Ca -0.05 -0.62 0.00 0.00 -1.23 0.00 0.00 66.70 64.81 1psb h VAL 8 Cb 0.55 0.70 -0.01 0.00 -2.13 0.00 0.00 31.29 30.40 1psb h VAL 8 CO 0.04 0.23 -0.10 0.00 -1.23 0.00 0.00 177.57 176.52 1psb h ALA 9 N 1.52 -0.20 -0.22 5.19 0.00 -0.95 0.10 119.26 124.71 1psb h ALA 9 Ca 0.15 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.07 1psb h ALA 9 Cb 0.19 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1psb h ALA 9 CO -0.01 -0.62 -0.03 1.25 0.00 0.00 0.00 179.25 179.83 1psb h LEU 10 N -0.22 -0.16 0.21 0.00 5.85 -0.03 0.67 115.31 121.63 1psb h LEU 10 Ca 0.00 0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.78 1psb h LEU 10 Cb 0.21 0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 1psb h LEU 10 CO -0.02 -0.05 -0.17 0.40 -0.34 0.00 0.00 178.44 178.26 1psb h ILE 11 N 0.03 0.63 0.08 4.05 2.04 -0.80 -2.33 117.51 121.22 1psb h ILE 11 Ca 0.11 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.96 1psb h ILE 11 Cb 0.15 0.63 0.00 0.00 -0.74 0.00 0.00 36.82 36.86 1psb h ILE 11 CO -0.21 0.00 -0.04 -0.78 0.00 0.00 0.00 178.15 177.12 1psb h ASP 12 N -0.39 -0.10 -0.11 1.72 3.58 -0.31 0.16 116.42 120.97 1psb h ASP 12 Ca -0.01 -0.16 0.04 0.00 0.42 0.00 0.00 57.03 57.32 1psb h ASP 12 Cb 0.35 0.02 -0.05 0.00 1.72 0.00 0.00 39.33 41.38 1psb h ASP 12 CO -0.02 0.11 -0.16 0.58 -2.88 0.00 0.00 179.24 176.87 1psb h VAL 13 N -0.30 0.58 -0.06 2.25 2.07 -0.94 0.76 116.25 120.61 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 0.25 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.56 1psb h VAL 13 CO 0.02 0.00 -0.15 0.15 0.02 0.00 0.00 177.57 177.61 1psb h PHE 14 N -0.21 -0.40 -0.42 1.57 3.04 -1.26 -2.24 116.94 117.02 1psb h PHE 14 Ca 0.09 0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.13 1psb h PHE 14 Cb 0.34 0.19 -0.07 0.00 2.56 0.00 0.00 35.95 38.97 1psb h PHE 14 CO -0.27 -0.22 0.01 1.25 -2.02 0.00 0.00 178.31 177.05 1psb h HIS 15 N -0.22 -0.01 -0.80 0.41 2.76 0.05 0.25 115.15 117.57 1psb h HIS 15 Ca 0.07 0.03 0.14 0.00 -2.20 0.00 0.00 60.37 58.41 1psb h HIS 15 Cb 0.32 0.07 -0.09 0.00 1.55 0.00 0.00 27.41 29.26 1psb h HIS 15 CO -0.24 -0.08 0.39 0.37 -1.30 0.00 0.00 177.93 177.08 1psb h GLN 16 N 0.11 0.57 0.21 5.26 -0.00 -0.62 0.75 115.11 121.39 1psb h GLN 16 Ca 0.21 -0.03 -0.01 0.00 -0.00 0.00 0.00 58.65 58.82 1psb h GLN 16 Cb 0.30 -0.13 0.00 0.00 0.00 0.00 0.00 27.48 27.65 1psb h GLN 16 CO -0.35 0.37 -0.10 1.88 0.00 0.00 0.00 178.83 180.64 1psb h TYR 17 N 0.58 -0.26 0.00 3.99 0.05 -0.56 -3.37 116.97 117.41 1psb h TYR 17 Ca 0.43 -0.01 -0.00 0.00 0.05 0.00 0.00 58.73 59.21 1psb h TYR 17 Cb 0.59 0.09 -0.00 0.00 1.01 0.00 0.00 36.73 38.42 1psb h TYR 17 CO -0.11 0.08 -0.00 0.66 -1.05 0.00 0.00 178.16 177.74 1psb h SER 18 N -0.96 0.00 -0.24 3.88 4.64 -0.34 0.42 113.55 120.95 1psb h SER 18 Ca -0.03 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 61.33 1psb h SER 18 Cb 0.46 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.54 1psb h SER 18 CO 0.05 0.00 0.16 1.23 -0.87 0.00 0.00 176.83 177.40 1psb h GLY 19 N 0.01 0.17 0.11 -0.77 0.00 -1.01 -1.10 103.07 100.48 1psb h GLY 19 Ca -0.00 -0.06 -0.00 0.00 0.00 0.00 0.00 47.33 47.27 1psb h GLY 19 CO 0.00 0.05 -0.01 3.21 0.00 0.00 0.00 176.54 179.79 1psb h ARG 20 N 0.15 -0.03 -2.71 4.80 3.08 -1.10 -3.42 114.38 115.15 1psb h ARG 20 Ca 0.10 0.00 -0.46 0.00 0.07 0.00 0.00 59.98 59.70 1psb h ARG 20 Cb 0.23 0.01 -0.39 0.00 0.08 0.00 0.00 29.97 29.90 1psb h ARG 20 CO -0.02 0.70 -0.73 -1.21 -1.07 0.00 0.00 179.97 177.64 1psb s GLU 21 N -2.55 0.18 0.00 0.04 2.02 -1.23 -4.91 118.70 112.25 1psb s GLU 21 Ca -0.15 -0.29 0.00 0.00 0.02 0.00 0.00 54.97 54.55 1psb s GLU 21 Cb -0.02 -1.23 0.00 0.00 0.10 0.00 0.00 34.13 32.99 1psb s GLU 21 CO 0.57 -0.91 0.00 0.41 0.02 0.00 0.00 175.26 175.35 1psb n GLY 22 N 5.27 0.40 3.48 -1.39 0.00 -1.07 -1.19 105.19 110.69 1psb n GLY 22 Ca -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.83 1psb n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1psb n ASP 23 N 0.00 -0.51 -1.84 1.61 2.03 -1.17 -0.07 116.55 116.60 1psb n ASP 23 Ca 0.00 -0.43 -0.10 0.00 0.52 0.00 0.00 54.79 54.78 1psb n ASP 23 Cb 0.00 -0.53 -0.02 0.00 -0.72 0.00 0.00 41.12 39.85 1psb n ASP 23 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 1psb n LYS 24 N -2.26 -1.76 0.00 -0.67 2.85 -0.44 -4.58 118.16 111.30 1psb n LYS 24 Ca -0.07 0.54 0.00 0.00 -1.05 0.00 0.00 58.31 57.73 1psb n LYS 24 Cb 0.21 -4.91 0.00 0.00 -0.65 0.00 0.00 35.03 29.68 1psb n LYS 24 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 1psb n HIS 25 N -2.40 0.00 -4.17 5.58 -0.00 -0.22 -4.80 115.22 109.22 1psb n HIS 25 Ca -0.11 0.00 -0.10 0.00 0.46 0.00 0.00 57.72 57.97 1psb n HIS 25 Cb 0.45 0.01 -0.10 0.00 -0.12 0.00 0.00 29.99 30.23 1psb n HIS 25 CO 0.00 0.00 0.00 0.15 0.46 0.00 0.00 176.34 176.95 1psb s LYS 26 N 0.00 0.89 -0.29 1.57 1.02 0.90 -0.16 119.74 123.67 1psb s LYS 26 Ca 0.00 -1.39 0.02 0.00 0.02 0.00 0.00 55.97 54.61 1psb s LYS 26 Cb 0.00 -0.02 0.07 0.00 -0.52 0.00 0.00 37.83 37.35 1psb s LYS 26 CO 0.00 -0.13 -0.04 -0.51 -0.92 0.00 0.00 175.35 173.75 1psb s LEU 27 N -3.06 3.86 0.76 3.17 1.43 0.53 -4.02 118.68 121.35 1psb s LEU 27 Ca 0.17 -1.53 -0.12 0.00 -1.03 0.00 0.00 54.13 51.62 1psb s LEU 27 Cb 0.07 -1.61 0.06 0.00 0.03 0.00 0.00 46.19 44.73 1psb s LEU 27 CO -0.02 -0.25 1.13 -0.75 0.23 0.00 0.00 176.35 176.69 1psb s LYS 28 N 1.10 2.13 0.51 1.70 2.20 -0.34 -0.51 119.74 126.53 1psb s LYS 28 Ca -0.04 1.42 0.20 0.00 -0.36 0.00 0.00 55.97 57.19 1psb s LYS 28 Cb -0.20 -1.87 1.28 0.00 -1.51 0.00 0.00 37.83 35.53 1psb s LYS 28 CO -0.05 -1.77 2.03 1.57 -0.36 0.00 0.00 175.35 176.78 1psb h LYS 29 N -0.80 0.09 -0.13 4.03 2.10 -1.92 0.42 116.57 120.37 1psb h LYS 29 Ca -0.45 -0.01 0.04 0.00 -2.00 0.00 0.00 60.65 58.23 1psb h LYS 29 Cb 1.26 -0.02 -0.04 0.00 -0.90 0.00 0.00 32.23 32.53 1psb h LYS 29 CO 0.50 0.06 -0.10 0.66 -2.00 0.00 0.00 179.45 178.57 1psb h SER 30 N 0.10 -0.33 -0.12 7.07 4.64 -1.96 0.11 113.55 123.07 1psb h SER 30 Ca 0.19 0.07 -0.03 0.00 -0.47 0.00 0.00 61.79 61.55 1psb h SER 30 Cb 0.62 0.17 -0.00 0.00 -0.31 0.00 0.00 62.40 62.88 1psb h SER 30 CO -0.02 -0.14 -0.03 -0.33 -0.87 0.00 0.00 176.83 175.44 1psb h GLU 31 N -0.11 0.23 -0.49 4.77 4.39 -0.63 -1.48 114.58 121.24 1psb h GLU 31 Ca 0.08 -0.09 0.07 0.00 0.34 0.00 0.00 59.36 59.76 1psb h GLU 31 Cb 0.24 -0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 28.82 1psb h GLU 31 CO -0.20 0.53 0.17 1.25 -1.16 0.00 0.00 179.01 179.60 1psb h LEU 32 N -0.10 0.17 0.63 1.33 6.46 -0.67 0.18 115.31 123.30 1psb h LEU 32 Ca 0.03 0.06 -0.03 0.00 -0.12 0.00 0.00 57.88 57.82 1psb h LEU 32 Cb 0.45 0.05 -0.00 0.00 -0.73 0.00 0.00 40.66 40.43 1psb h LEU 32 CO 0.01 0.12 -0.39 0.50 -0.62 0.00 0.00 178.44 178.06 1psb h LYS 33 N 0.34 -0.92 -0.89 1.25 3.64 -0.66 -0.73 116.57 118.60 1psb h LYS 33 Ca 0.24 0.06 -0.01 0.00 -1.27 0.00 0.00 60.65 59.67 1psb h LYS 33 Cb 0.26 0.21 -0.04 0.00 -0.41 0.00 0.00 32.23 32.24 1psb h LYS 33 CO -0.25 -0.61 0.51 1.05 -2.27 0.00 0.00 179.45 177.88 1psb h GLU 34 N -0.95 1.23 -0.19 1.90 4.11 -0.99 -0.36 114.58 119.33 1psb h GLU 34 Ca -0.08 -0.13 0.05 0.00 0.07 0.00 0.00 59.36 59.27 1psb h GLU 34 Cb 0.77 -0.25 -0.07 0.00 0.50 0.00 0.00 28.75 29.70 1psb h GLU 34 CO 0.08 0.88 -0.37 1.25 0.07 0.00 0.00 179.01 180.92 1psb h LEU 35 N 1.24 -1.18 0.15 3.06 7.12 -0.61 0.72 115.31 125.82 1psb h LEU 35 Ca 0.32 0.17 -0.01 0.00 0.13 0.00 0.00 57.88 58.49 1psb h LEU 35 Cb -0.01 0.50 0.00 0.00 -0.53 0.00 0.00 40.66 40.62 1psb h LEU 35 CO -0.06 -0.38 -0.07 0.40 -0.13 0.00 0.00 178.44 178.20 1psb h ILE 36 N -0.41 0.94 -0.62 4.05 2.04 -0.40 0.33 117.51 123.44 1psb h ILE 36 Ca 0.10 -0.39 0.07 0.00 1.00 0.00 0.00 64.86 65.64 1psb h ILE 36 Cb 0.58 1.18 -0.06 0.00 -0.74 0.00 0.00 36.82 37.79 1psb h ILE 36 CO -0.42 0.09 0.31 0.78 0.00 0.00 0.00 178.15 178.92 1psb h ASN 37 N -0.39 0.43 0.09 1.72 2.35 -0.83 0.14 115.58 119.09 1psb h ASN 37 Ca -0.02 0.04 -0.17 0.00 -0.55 0.00 0.00 56.30 55.60 1psb h ASN 37 Cb 0.31 -0.03 0.02 0.00 0.05 0.00 0.00 38.32 38.66 1psb h ASN 37 CO 0.03 0.27 -0.73 0.78 -1.65 0.00 0.00 177.43 176.14 1psb h ASN 38 N 0.57 0.49 0.16 5.81 2.35 -0.82 -3.31 115.58 120.82 1psb h ASN 38 Ca 0.29 -0.88 -0.31 0.00 -0.55 0.00 0.00 56.30 54.84 1psb h ASN 38 Cb 0.24 -0.15 0.01 0.00 0.05 0.00 0.00 38.32 38.46 1psb h ASN 38 CO -0.22 1.32 -1.57 -0.33 -1.65 0.00 0.00 177.43 174.99 1psb h GLU 39 N -0.28 0.33 -0.65 0.81 4.39 -0.77 -3.38 114.58 115.03 1psb h GLU 39 Ca -0.12 -0.57 0.00 0.00 0.34 0.00 0.00 59.36 59.01 1psb h GLU 39 Cb 1.52 0.21 0.00 0.00 -0.10 0.00 0.00 28.75 30.38 1psb h GLU 39 CO 0.14 1.27 0.00 1.28 -1.16 0.00 0.00 179.01 180.54 1psb n LEU 40 N -3.75 4.84 -0.32 1.33 4.32 0.48 -4.79 117.00 119.11 1psb n LEU 40 Ca -0.24 -2.45 0.22 0.00 -0.02 0.00 0.00 56.01 53.52 1psb n LEU 40 Cb 0.99 -0.59 0.43 0.00 -1.62 0.00 0.00 43.42 42.62 1psb n LEU 40 CO 0.47 0.77 0.99 0.28 -1.22 0.00 0.00 177.39 178.68 1psb h SER 41 N 4.03 0.13 0.92 -1.43 0.02 -1.65 0.38 113.55 115.94 1psb h SER 41 Ca 0.00 0.23 -0.18 0.00 -0.84 0.00 0.00 61.79 61.00 1psb h SER 41 Cb 1.51 0.28 -0.03 0.00 0.14 0.00 0.00 62.40 64.31 1psb h SER 41 CO 0.27 -0.27 -1.17 -0.74 -1.14 0.00 0.00 176.83 173.78 1psb h HIS 42 N 0.14 0.00 0.14 3.45 -0.00 -1.92 -3.35 115.15 113.60 1psb h HIS 42 Ca 0.70 0.00 -0.28 0.00 -0.00 0.00 0.00 60.37 60.79 1psb h HIS 42 Cb 1.61 0.00 0.01 0.00 -0.00 0.00 0.00 27.41 29.03 1psb h HIS 42 CO -0.17 0.69 -1.26 0.74 -0.00 0.00 0.00 177.93 177.94 1psb h PHE 43 N 0.00 0.56 -2.88 5.26 -1.00 -0.78 -3.45 116.94 114.65 1psb h PHE 43 Ca -0.12 -0.41 -0.19 0.00 2.81 0.00 0.00 57.97 60.06 1psb h PHE 43 Cb 1.63 -0.03 -0.31 0.00 3.61 0.00 0.00 35.95 40.86 1psb h PHE 43 CO 0.00 1.31 -0.48 -1.17 -1.61 0.00 0.00 178.31 176.36 1psb s LEU 44 N -7.24 -0.05 0.94 1.54 0.20 0.62 -5.14 118.68 109.55 1psb s LEU 44 Ca -0.05 0.62 -0.12 0.00 0.69 0.00 0.00 54.13 55.27 1psb s LEU 44 Cb 0.07 0.81 0.15 0.00 -0.43 0.00 0.00 46.19 46.79 1psb s LEU 44 CO 0.89 -0.21 1.10 -1.61 -0.29 0.00 0.00 176.35 176.23 1psb s GLU 45 N 1.94 0.93 -0.27 1.98 2.02 -1.26 -3.93 118.70 120.11 1psb s GLU 45 Ca -0.04 0.60 -0.37 0.00 0.02 0.00 0.00 54.97 55.18 1psb s GLU 45 Cb -0.11 -1.79 -0.13 0.00 0.10 0.00 0.00 34.13 32.20 1psb s GLU 45 CO -0.09 -2.41 1.93 -1.91 0.02 0.00 0.00 175.26 172.80 1psb n GLU 46 N -3.97 1.34 -0.08 1.61 2.13 -1.26 -4.86 120.64 115.55 1psb n GLU 46 Ca 0.06 0.46 -0.11 0.00 0.66 0.00 0.00 57.16 58.22 1psb n GLU 46 Cb 0.57 -2.33 -0.04 0.00 0.27 0.00 0.00 31.44 29.90 1psb n GLU 46 CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 1psb h ILE 47 N 5.94 1.27 0.00 6.31 2.04 -1.93 -3.45 117.51 127.68 1psb h ILE 47 Ca -0.40 -0.97 0.00 0.00 1.00 0.00 0.00 64.86 64.49 1psb h ILE 47 Cb 1.31 1.42 0.00 0.00 -0.74 0.00 0.00 36.82 38.81 1psb h ILE 47 CO 0.98 0.30 0.00 2.29 0.00 0.00 0.00 178.15 181.72 1psb n LYS 48 N -4.61 0.00 -1.78 2.37 2.85 -1.26 -4.79 118.16 110.94 1psb n LYS 48 Ca -0.04 0.00 -0.39 0.00 -1.05 0.00 0.00 58.31 56.84 1psb n LYS 48 Cb 0.26 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.62 1psb n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 1psb s GLU 49 N 0.00 2.56 0.49 -1.58 2.02 -1.26 -4.83 118.70 116.10 1psb s GLU 49 Ca 0.00 1.22 0.33 0.00 0.02 0.00 0.00 54.97 56.54 1psb s GLU 49 Cb 0.00 -4.44 1.45 0.00 0.10 0.00 0.00 34.13 31.24 1psb s GLU 49 CO 0.00 -2.77 1.74 1.96 0.02 0.00 0.00 175.26 176.21 1psb h GLN 50 N 16.62 0.10 -0.34 1.61 4.20 -2.00 0.96 115.11 136.26 1psb h GLN 50 Ca -0.28 -0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.46 1psb h GLN 50 Cb 1.22 -0.02 -0.04 0.00 0.30 0.00 0.00 27.48 28.94 1psb h GLN 50 CO 1.14 0.07 0.13 0.93 -0.67 0.00 0.00 178.83 180.43 1psb h GLU 51 N 0.11 0.28 -0.14 1.46 3.07 -1.97 0.61 114.58 117.99 1psb h GLU 51 Ca 0.66 -0.02 -0.05 0.00 -0.50 0.00 0.00 59.36 59.45 1psb h GLU 51 Cb 2.33 -0.06 -0.00 0.00 -0.84 0.00 0.00 28.75 30.18 1psb h GLU 51 CO -0.14 0.18 -0.12 0.28 -1.40 0.00 0.00 179.01 177.81 1psb h VAL 52 N 0.28 1.34 -0.87 3.13 2.07 -1.17 -0.30 116.25 120.74 1psb h VAL 52 Ca 0.15 -1.26 0.02 0.00 0.82 0.00 0.00 66.70 66.44 1psb h VAL 52 Cb 0.11 1.85 -0.05 0.00 -1.52 0.00 0.00 31.29 31.69 1psb h VAL 52 CO -0.14 0.37 0.57 1.62 0.02 0.00 0.00 177.57 180.00 1psb h VAL 53 N -0.03 1.17 -0.69 2.57 3.04 -1.45 0.20 116.25 121.05 1psb h VAL 53 Ca 0.02 -0.38 0.09 0.00 -1.01 0.00 0.00 66.70 65.42 1psb h VAL 53 Cb 0.64 -0.05 -0.07 0.00 -2.01 0.00 0.00 31.29 29.80 1psb h VAL 53 CO 0.03 0.20 0.34 -0.78 -1.01 0.00 0.00 177.57 176.36 1psb h ASP 54 N 1.12 0.44 -0.38 3.17 1.82 -0.63 0.17 116.42 122.13 1psb h ASP 54 Ca 0.34 0.06 -0.00 0.00 -0.39 0.00 0.00 57.03 57.03 1psb h ASP 54 Cb -0.05 -0.01 -0.02 0.00 0.68 0.00 0.00 39.33 39.93 1psb h ASP 54 CO -0.10 0.26 0.23 0.50 -1.61 0.00 0.00 179.24 178.52 1psb h LYS 55 N 0.59 0.51 -0.45 0.28 3.11 0.36 0.32 116.57 121.29 1psb h LYS 55 Ca 0.34 -0.04 -0.01 0.00 -2.81 0.00 0.00 60.65 58.13 1psb h LYS 55 Cb 0.35 -0.11 -0.02 0.00 -1.00 0.00 0.00 32.23 31.45 1psb h LYS 55 CO -0.26 0.37 0.23 -0.39 -2.81 0.00 0.00 179.45 176.59 1psb h VAL 56 N 0.50 1.17 -0.36 2.00 -1.51 0.16 0.41 116.25 118.61 1psb h VAL 56 Ca 0.14 -0.46 0.08 0.00 -1.23 0.00 0.00 66.70 65.23 1psb h VAL 56 Cb -0.01 0.65 -0.08 0.00 -2.13 0.00 0.00 31.29 29.72 1psb h VAL 56 CO -0.03 0.18 -0.25 -0.03 -1.23 0.00 0.00 177.57 176.21 1psb h MET 57 N 0.58 -0.19 -0.53 5.19 1.85 -0.47 0.21 114.93 121.57 1psb h MET 57 Ca 0.16 0.01 0.09 0.00 -0.61 0.00 0.00 59.70 59.35 1psb h MET 57 Cb 0.08 0.04 -0.07 0.00 0.43 0.00 0.00 31.60 32.08 1psb h MET 57 CO -0.02 -0.13 0.12 1.49 -0.40 0.00 0.00 176.91 177.97 1psb h GLU 58 N -0.20 0.26 -0.86 0.39 4.81 -0.39 0.20 114.58 118.79 1psb h GLU 58 Ca 0.18 -0.02 0.05 0.00 -0.13 0.00 0.00 59.36 59.44 1psb h GLU 58 Cb 0.48 -0.06 -0.06 0.00 0.63 0.00 0.00 28.75 29.74 1psb h GLU 58 CO -0.48 0.17 0.54 1.15 -0.73 0.00 0.00 179.01 179.66 1psb h THR 59 N 0.26 1.07 0.02 0.32 2.02 0.70 -3.15 112.91 114.15 1psb h THR 59 Ca 0.27 -0.35 -0.26 0.00 0.77 0.00 0.00 66.41 66.84 1psb h THR 59 Cb 0.36 -0.02 -0.04 0.00 -1.74 0.00 0.00 68.15 66.71 1psb h THR 59 CO -0.33 0.18 -1.41 -0.07 0.37 0.00 0.00 175.52 174.26 1psb h LEU 60 N 1.01 0.06 -6.47 2.58 3.38 0.54 -3.43 115.31 112.96 1psb h LEU 60 Ca 0.37 -0.09 -0.41 0.00 0.09 0.00 0.00 57.88 57.84 1psb h LEU 60 Cb 0.12 -0.02 0.08 0.00 0.09 0.00 0.00 40.66 40.93 1psb h LEU 60 CO -0.16 1.07 1.55 -0.67 0.09 0.00 0.00 178.44 180.32 1psb n ASP 61 N -3.22 1.36 0.01 -0.43 2.03 0.58 -4.66 116.55 112.22 1psb n ASP 61 Ca -0.10 -2.37 0.00 0.00 0.52 0.00 0.00 54.79 52.84 1psb n ASP 61 Cb 1.01 -0.66 0.31 0.00 -0.72 0.00 0.00 41.12 41.06 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 8.71 0.46 0.85 1.67 0.02 -1.86 -1.42 113.55 121.98 1psb h SER 62 Ca 0.24 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 1psb h SER 62 Cb 0.44 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 62.86 1psb h SER 62 CO 1.68 0.53 0.00 0.47 -1.14 0.00 0.00 176.83 178.37 1psb n ASP 63 N -4.29 0.21 -3.61 3.07 8.00 -1.26 -4.92 116.55 113.74 1psb n ASP 63 Ca 0.01 0.53 -0.24 0.00 0.71 0.00 0.00 54.79 55.80 1psb n ASP 63 Cb 0.24 -0.58 0.08 0.00 -0.02 0.00 0.00 41.12 40.83 1psb n ASP 63 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1psb n GLY 64 N 0.72 -0.54 0.33 0.44 0.00 -0.54 -4.90 105.19 100.71 1psb n GLY 64 Ca 0.05 0.25 0.03 0.00 0.00 0.00 0.00 46.02 46.35 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 -3.01 2.33 0.00 1.61 2.03 -1.26 -5.02 116.55 113.23 1psb n ASP 65 Ca 0.01 -1.87 0.00 0.00 0.52 0.00 0.00 54.79 53.45 1psb n ASP 65 Cb 0.56 -0.10 0.00 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 0.11 1.29 3.67 0.27 0.00 -1.26 -4.90 105.19 104.37 1psb n GLY 66 Ca 0.06 0.13 -0.47 0.00 0.00 0.00 0.00 46.02 45.75 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 2.17 -2.36 1.61 1.02 -1.26 -4.73 120.64 117.09 1psb n GLU 67 Ca 0.00 0.79 -0.41 0.00 -0.02 0.00 0.00 57.16 57.52 1psb n GLU 67 Cb 0.00 -2.58 -0.03 0.00 -0.02 0.00 0.00 31.44 28.81 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 4.88 3.66 0.30 0.00 2.15 -1.26 -0.35 116.67 126.05 1psb s ASP 69 Ca 0.52 2.24 0.06 0.00 0.43 0.00 0.00 52.55 55.80 1psb s ASP 69 Cb -0.11 -2.57 0.78 0.00 -0.30 0.00 0.00 42.92 40.72 1psb s ASP 69 CO 0.22 -2.61 1.75 0.15 -0.17 0.00 0.00 175.17 174.51 1psb h PHE 70 N -1.06 0.98 -0.36 -5.34 3.57 -0.92 0.10 116.94 113.92 1psb h PHE 70 Ca -0.45 0.04 0.05 0.00 3.53 0.00 0.00 57.97 61.13 1psb h PHE 70 Cb 1.28 -0.28 -0.05 0.00 2.79 0.00 0.00 35.95 39.69 1psb h PHE 70 CO 0.49 0.13 0.08 1.96 -2.23 0.00 0.00 178.31 178.75 1psb h GLN 71 N 0.64 0.20 -0.25 1.11 1.08 -1.91 0.27 115.11 116.25 1psb h GLN 71 Ca 0.59 -0.01 -0.03 0.00 -1.45 0.00 0.00 58.65 57.76 1psb h GLN 71 Cb 1.02 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 28.40 1psb h GLN 71 CO -0.43 0.13 0.05 0.93 -0.95 0.00 0.00 178.83 178.56 1psb h GLU 72 N 0.20 0.40 -0.25 1.46 5.08 -1.24 0.54 114.58 120.78 1psb h GLU 72 Ca 0.17 -0.10 0.06 0.00 -1.00 0.00 0.00 59.36 58.49 1psb h GLU 72 Cb 0.19 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.32 1psb h GLU 72 CO -0.21 0.51 -0.16 0.35 -1.00 0.00 0.00 179.01 178.50 1psb h PHE 73 N 0.22 -0.40 -0.87 4.33 3.57 -0.73 0.23 116.94 123.29 1psb h PHE 73 Ca 0.08 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.67 1psb h PHE 73 Cb 0.30 0.22 -0.06 0.00 2.79 0.00 0.00 35.95 39.19 1psb h PHE 73 CO 0.01 -0.23 0.54 0.52 -2.23 0.00 0.00 178.31 176.92 1psb h MET 74 N -0.14 0.95 -0.43 1.11 2.86 0.22 0.19 114.93 119.69 1psb h MET 74 Ca 0.14 -0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1psb h MET 74 Cb 0.35 -0.21 -0.02 0.00 0.06 0.00 0.00 31.60 31.78 1psb h MET 74 CO -0.34 0.63 0.21 0.00 1.06 0.00 0.00 176.91 178.47 1psb h ALA 75 N 1.41 0.55 0.25 6.32 0.00 -0.36 0.28 119.26 127.71 1psb h ALA 75 Ca 0.38 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1psb h ALA 75 Cb 0.19 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1psb h ALA 75 CO -0.18 0.11 -0.13 0.35 0.00 0.00 0.00 179.25 179.40 1psb h PHE 76 N 0.56 -0.33 -0.71 0.00 3.57 -0.10 -1.06 116.94 118.88 1psb h PHE 76 Ca 0.15 -0.01 0.13 0.00 3.53 0.00 0.00 57.97 61.77 1psb h PHE 76 Cb 0.11 0.11 -0.09 0.00 2.79 0.00 0.00 35.95 38.87 1psb h PHE 76 CO -0.01 -0.20 0.25 0.28 -2.23 0.00 0.00 178.31 176.39 1psb h VAL 77 N -0.34 0.65 0.13 1.41 2.07 -0.54 -1.17 116.25 118.46 1psb h VAL 77 Ca -0.03 -0.13 0.01 0.00 0.82 0.00 0.00 66.70 67.36 1psb h VAL 77 Cb 0.27 0.23 -0.01 0.00 -1.52 0.00 0.00 31.29 30.26 1psb h VAL 77 CO 0.05 0.07 -0.14 0.00 0.02 0.00 0.00 177.57 177.57 1psb h ALA 78 N 1.52 -0.27 -0.32 1.67 0.00 0.23 0.18 119.26 122.28 1psb h ALA 78 Ca 0.38 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.27 1psb h ALA 78 Cb 0.57 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 1psb h ALA 78 CO -0.40 -0.68 0.17 0.00 0.00 0.00 0.00 179.25 178.35 1psb h MET 79 N -0.31 0.35 0.44 0.00 -0.00 -0.66 0.20 114.93 114.95 1psb h MET 79 Ca 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.70 59.67 1psb h MET 79 Cb 0.30 -0.08 -0.01 0.00 -0.00 0.00 0.00 31.60 31.81 1psb h MET 79 CO -0.05 0.23 -0.31 0.82 -0.00 0.00 0.00 176.91 177.61 1psb h ILE 80 N 0.36 0.36 -0.76 -0.10 1.08 -0.98 -0.71 117.51 116.76 1psb h ILE 80 Ca 0.13 0.00 0.08 0.00 -0.39 0.00 0.00 64.86 64.68 1psb h ILE 80 Cb 0.02 0.36 -0.07 0.00 -3.07 0.00 0.00 36.82 34.07 1psb h ILE 80 CO -0.08 0.00 0.42 0.74 -0.69 0.00 0.00 178.15 178.55 1psb h THR 81 N -0.73 0.91 -0.32 -0.27 2.02 -0.53 -1.91 112.91 112.08 1psb h THR 81 Ca -0.04 -0.25 -0.02 0.00 0.77 0.00 0.00 66.41 66.87 1psb h THR 81 Cb 0.61 0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.13 1psb h THR 81 CO 0.02 0.13 0.12 0.74 0.37 0.00 0.00 175.52 176.91 1psb h THR 82 N 0.73 1.19 -0.54 3.16 2.02 -0.10 0.41 112.91 119.78 1psb h THR 82 Ca 0.36 -0.58 0.06 0.00 0.77 0.00 0.00 66.41 67.02 1psb h THR 82 Cb 0.31 0.97 -0.05 0.00 -1.74 0.00 0.00 68.15 67.64 1psb h THR 82 CO -0.23 0.20 0.25 0.00 0.37 0.00 0.00 175.52 176.11 1psb h ALA 83 N 0.96 0.69 -0.67 6.16 0.00 -0.70 0.88 119.26 126.59 1psb h ALA 83 Ca 0.11 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 1psb h ALA 83 Cb 0.20 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1psb h ALA 83 CO -0.01 -0.12 0.22 0.00 0.00 0.00 0.00 179.25 179.34 1psb h HIS 85 N 0.97 0.52 -0.18 0.00 6.17 0.59 0.19 115.15 123.41 1psb h HIS 85 Ca 0.22 0.02 -0.00 0.00 0.71 0.00 0.00 60.37 61.32 1psb h HIS 85 Cb 0.28 -0.16 -0.01 0.00 2.52 0.00 0.00 27.41 30.04 1psb h HIS 85 CO 0.02 0.26 0.10 0.93 0.71 0.00 0.00 177.93 179.96 1psb h GLU 86 N 0.55 0.24 -0.59 5.26 5.08 -0.60 -2.07 114.58 122.44 1psb h GLU 86 Ca 0.23 -0.02 0.15 0.00 -1.00 0.00 0.00 59.36 58.72 1psb h GLU 86 Cb 0.11 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 1psb h GLU 86 CO -0.15 0.22 0.42 0.35 -1.00 0.00 0.00 179.01 178.85 1psb h PHE 87 N 0.19 0.12 -0.00 4.33 3.57 -0.07 -1.96 116.94 123.12 1psb h PHE 87 Ca 0.06 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.57 1psb h PHE 87 Cb 0.05 -0.04 -0.00 0.00 2.79 0.00 0.00 35.95 38.75 1psb h PHE 87 CO -0.05 0.05 0.08 0.35 -2.23 0.00 0.00 178.31 176.51 1psb h PHE 88 N 0.10 0.00 -1.07 0.41 3.57 0.09 0.91 116.94 120.96 1psb h PHE 88 Ca 0.28 0.00 0.28 0.00 3.53 0.00 0.00 57.97 62.07 1psb h PHE 88 Cb 0.98 0.00 -0.08 0.00 2.79 0.00 0.00 35.95 39.64 1psb h PHE 88 CO -0.00 0.00 0.70 0.93 -2.23 0.00 0.00 178.31 177.71 1psb h GLU 89 N 0.00 0.29 -2.17 1.11 4.39 -1.45 -0.11 114.58 116.64 1psb h GLU 89 Ca 0.00 -0.02 -0.59 0.00 0.34 0.00 0.00 59.36 59.09 1psb h GLU 89 Cb 0.16 -0.07 -0.42 0.00 -0.10 0.00 0.00 28.75 28.33 1psb h GLU 89 CO -0.00 0.19 -0.65 1.58 -1.16 0.00 0.00 179.01 178.97 1psb n HIS 90 N -4.54 3.20 0.00 4.33 -0.00 0.31 -5.20 115.22 113.32 1psb n HIS 90 Ca 0.25 -4.09 0.00 0.00 0.46 0.00 0.00 57.72 54.35 1psb n HIS 90 Cb 0.96 -0.53 0.00 0.00 -0.12 0.00 0.00 29.99 30.30 1psb n HIS 90 CO 0.00 0.00 0.00 -0.85 0.46 0.00 0.00 176.34 175.95